----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 08:31:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 15.386024809999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.458511599999998 0.000000000000000 c 0.000000000000000 0.000000000000000 5.327709440000000 Atomic positions (fractional): *1 Cl 0.91524616227825 0.91819955526072 0.52851200299267 35.453 2 Cl 0.58475383772175 0.08180044473928 0.02851200299267 35.453 3 Cl 0.08475383772175 0.41819955526072 0.47148799700733 35.453 4 Cl 0.41524616227825 0.58180044473928 0.97148799700733 35.453 5 Cl 0.08475383772175 0.08180044473928 0.47148799700733 35.453 6 Cl 0.41524616227825 0.91819955526072 0.97148799700733 35.453 7 Cl 0.91524616227825 0.58180044473928 0.52851200299267 35.453 8 Cl 0.58475383772175 0.41819955526072 0.02851200299267 35.453 *9 Cl 0.18031153150050 0.92819383495527 0.91434924730926 35.453 10 Cl 0.31968846849950 0.07180616504473 0.41434924730925 35.453 11 Cl 0.81968846849950 0.42819383495527 0.08565075269074 35.453 12 Cl 0.68031153150050 0.57180616504473 0.58565075269074 35.453 *13 Cl 0.99172302660439 0.25000000000000 0.01472374991211 35.453 14 Cl 0.50827697339561 0.75000000000000 0.51472374991211 35.453 15 Cl 0.00827697339562 0.75000000000000 0.98527625008789 35.453 16 Cl 0.49172302660438 0.25000000000000 0.48527625008789 35.453 17 Cl 0.31968846849950 0.42819383495527 0.41434924730925 35.453 18 Cl 0.18031153150050 0.57180616504473 0.91434924730926 35.453 19 Cl 0.68031153150050 0.92819383495527 0.58565075269074 35.453 20 Cl 0.81968846849950 0.07180616504473 0.08565075269074 35.453 *21 Pd 0.04736455754699 0.91687053236484 0.73575645024590 106.420 22 Pd 0.45263544245301 0.08312946763516 0.23575645024590 106.420 23 Pd 0.95263544245301 0.41687053236484 0.26424354975410 106.420 24 Pd 0.54736455754699 0.58312946763516 0.76424354975410 106.420 25 Pd 0.95263544245301 0.08312946763516 0.26424354975410 106.420 26 Pd 0.54736455754699 0.91687053236484 0.76424354975410 106.420 27 Pd 0.04736455754699 0.58312946763516 0.73575645024590 106.420 28 Pd 0.45263544245301 0.41687053236484 0.23575645024590 106.420 *29 Cs 0.73708943721995 0.25000000000000 0.58447345203594 132.905 30 Cs 0.76291056278005 0.75000000000000 0.08447345203594 132.905 31 Cs 0.26291056278005 0.75000000000000 0.41552654796406 132.905 32 Cs 0.23708943721995 0.25000000000000 0.91552654796406 132.905 -------------------------------- unit cell --------------------------------- Lattice vectors: a 15.386024809999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.458511599999998 0.000000000000000 c 0.000000000000000 0.000000000000000 5.327709440000000 Atomic positions (fractional): *1 Cl 0.91524616227825 0.91819955526072 0.52851200299267 35.453 > 1 2 Cl 0.58475383772175 0.08180044473928 0.02851200299267 35.453 > 2 3 Cl 0.08475383772175 0.41819955526072 0.47148799700733 35.453 > 3 4 Cl 0.41524616227825 0.58180044473928 0.97148799700733 35.453 > 4 5 Cl 0.08475383772175 0.08180044473928 0.47148799700733 35.453 > 5 6 Cl 0.41524616227825 0.91819955526072 0.97148799700733 35.453 > 6 7 Cl 0.91524616227825 0.58180044473928 0.52851200299267 35.453 > 7 8 Cl 0.58475383772175 0.41819955526072 0.02851200299267 35.453 > 8 *9 Cl 0.18031153150050 0.92819383495527 0.91434924730926 35.453 > 9 10 Cl 0.31968846849950 0.07180616504473 0.41434924730925 35.453 > 10 11 Cl 0.81968846849950 0.42819383495527 0.08565075269074 35.453 > 11 12 Cl 0.68031153150050 0.57180616504473 0.58565075269074 35.453 > 12 *13 Cl 0.99172302660439 0.25000000000000 0.01472374991211 35.453 > 13 14 Cl 0.50827697339561 0.75000000000000 0.51472374991211 35.453 > 14 15 Cl 0.00827697339562 0.75000000000000 0.98527625008789 35.453 > 15 16 Cl 0.49172302660438 0.25000000000000 0.48527625008789 35.453 > 16 17 Cl 0.31968846849950 0.42819383495527 0.41434924730925 35.453 > 17 18 Cl 0.18031153150050 0.57180616504473 0.91434924730926 35.453 > 18 19 Cl 0.68031153150050 0.92819383495527 0.58565075269074 35.453 > 19 20 Cl 0.81968846849950 0.07180616504473 0.08565075269074 35.453 > 20 *21 Pd 0.04736455754699 0.91687053236484 0.73575645024590 106.420 > 21 22 Pd 0.45263544245301 0.08312946763516 0.23575645024590 106.420 > 22 23 Pd 0.95263544245301 0.41687053236484 0.26424354975410 106.420 > 23 24 Pd 0.54736455754699 0.58312946763516 0.76424354975410 106.420 > 24 25 Pd 0.95263544245301 0.08312946763516 0.26424354975410 106.420 > 25 26 Pd 0.54736455754699 0.91687053236484 0.76424354975410 106.420 > 26 27 Pd 0.04736455754699 0.58312946763516 0.73575645024590 106.420 > 27 28 Pd 0.45263544245301 0.41687053236484 0.23575645024590 106.420 > 28 *29 Cs 0.73708943721995 0.25000000000000 0.58447345203594 132.905 > 29 30 Cs 0.76291056278005 0.75000000000000 0.08447345203594 132.905 > 30 31 Cs 0.26291056278005 0.75000000000000 0.41552654796406 132.905 > 31 32 Cs 0.23708943721995 0.25000000000000 0.91552654796406 132.905 > 32 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.386024809999999 0.000000000000000 0.000000000000000 b 0.000000000000000 20.917023199999996 0.000000000000000 c 0.000000000000000 0.000000000000000 10.655418879999999 Atomic positions (fractional): *1 Cl 0.91524616227825 0.45909977763036 0.26425600149634 35.453 > 1 2 Cl 0.91524616227825 0.95909977763036 0.26425600149634 35.453 > 1 3 Cl 0.91524616227825 0.45909977763036 0.76425600149634 35.453 > 1 4 Cl 0.91524616227825 0.95909977763036 0.76425600149634 35.453 > 1 5 Cl 0.58475383772175 0.04090022236964 0.01425600149634 35.453 > 2 6 Cl 0.58475383772175 0.54090022236964 0.01425600149634 35.453 > 2 7 Cl 0.58475383772175 0.04090022236964 0.51425600149634 35.453 > 2 8 Cl 0.58475383772175 0.54090022236964 0.51425600149634 35.453 > 2 9 Cl 0.08475383772175 0.20909977763036 0.23574399850366 35.453 > 3 10 Cl 0.08475383772175 0.70909977763036 0.23574399850366 35.453 > 3 11 Cl 0.08475383772175 0.20909977763036 0.73574399850366 35.453 > 3 12 Cl 0.08475383772175 0.70909977763036 0.73574399850366 35.453 > 3 13 Cl 0.41524616227825 0.29090022236964 0.48574399850366 35.453 > 4 14 Cl 0.41524616227825 0.79090022236964 0.48574399850366 35.453 > 4 15 Cl 0.41524616227825 0.29090022236964 0.98574399850366 35.453 > 4 16 Cl 0.41524616227825 0.79090022236964 0.98574399850366 35.453 > 4 17 Cl 0.08475383772175 0.04090022236964 0.23574399850366 35.453 > 5 18 Cl 0.08475383772175 0.54090022236964 0.23574399850366 35.453 > 5 19 Cl 0.08475383772175 0.04090022236964 0.73574399850366 35.453 > 5 20 Cl 0.08475383772175 0.54090022236964 0.73574399850366 35.453 > 5 21 Cl 0.41524616227825 0.45909977763036 0.48574399850366 35.453 > 6 22 Cl 0.41524616227825 0.95909977763036 0.48574399850366 35.453 > 6 23 Cl 0.41524616227825 0.45909977763036 0.98574399850366 35.453 > 6 24 Cl 0.41524616227825 0.95909977763036 0.98574399850366 35.453 > 6 25 Cl 0.91524616227825 0.29090022236964 0.26425600149634 35.453 > 7 26 Cl 0.91524616227825 0.79090022236964 0.26425600149634 35.453 > 7 27 Cl 0.91524616227825 0.29090022236964 0.76425600149634 35.453 > 7 28 Cl 0.91524616227825 0.79090022236964 0.76425600149634 35.453 > 7 29 Cl 0.58475383772175 0.20909977763036 0.01425600149634 35.453 > 8 30 Cl 0.58475383772175 0.70909977763036 0.01425600149634 35.453 > 8 31 Cl 0.58475383772175 0.20909977763036 0.51425600149634 35.453 > 8 32 Cl 0.58475383772175 0.70909977763036 0.51425600149634 35.453 > 8 *33 Cl 0.18031153150050 0.46409691747764 0.45717462365463 35.453 > 9 34 Cl 0.18031153150050 0.96409691747764 0.45717462365463 35.453 > 9 35 Cl 0.18031153150050 0.46409691747764 0.95717462365463 35.453 > 9 36 Cl 0.18031153150050 0.96409691747764 0.95717462365463 35.453 > 9 37 Cl 0.31968846849950 0.03590308252236 0.20717462365463 35.453 > 10 38 Cl 0.31968846849950 0.53590308252236 0.20717462365463 35.453 > 10 39 Cl 0.31968846849950 0.03590308252236 0.70717462365463 35.453 > 10 40 Cl 0.31968846849950 0.53590308252236 0.70717462365463 35.453 > 10 41 Cl 0.81968846849950 0.21409691747764 0.04282537634537 35.453 > 11 42 Cl 0.81968846849950 0.71409691747764 0.04282537634537 35.453 > 11 43 Cl 0.81968846849950 0.21409691747764 0.54282537634537 35.453 > 11 44 Cl 0.81968846849950 0.71409691747764 0.54282537634537 35.453 > 11 45 Cl 0.68031153150050 0.28590308252236 0.29282537634537 35.453 > 12 46 Cl 0.68031153150050 0.78590308252236 0.29282537634537 35.453 > 12 47 Cl 0.68031153150050 0.28590308252236 0.79282537634537 35.453 > 12 48 Cl 0.68031153150050 0.78590308252236 0.79282537634537 35.453 > 12 *49 Cl 0.99172302660439 0.12500000000000 0.00736187495605 35.453 > 13 50 Cl 0.99172302660439 0.62500000000000 0.00736187495605 35.453 > 13 51 Cl 0.99172302660439 0.12500000000000 0.50736187495605 35.453 > 13 52 Cl 0.99172302660439 0.62500000000000 0.50736187495605 35.453 > 13 53 Cl 0.50827697339561 0.37500000000000 0.25736187495605 35.453 > 14 54 Cl 0.50827697339561 0.87500000000000 0.25736187495605 35.453 > 14 55 Cl 0.50827697339561 0.37500000000000 0.75736187495605 35.453 > 14 56 Cl 0.50827697339561 0.87500000000000 0.75736187495605 35.453 > 14 57 Cl 0.00827697339562 0.37500000000000 0.49263812504395 35.453 > 15 58 Cl 0.00827697339562 0.87500000000000 0.49263812504395 35.453 > 15 59 Cl 0.00827697339562 0.37500000000000 0.99263812504395 35.453 > 15 60 Cl 0.00827697339562 0.87500000000000 0.99263812504395 35.453 > 15 61 Cl 0.49172302660438 0.12500000000000 0.24263812504395 35.453 > 16 62 Cl 0.49172302660438 0.62500000000000 0.24263812504395 35.453 > 16 63 Cl 0.49172302660438 0.12500000000000 0.74263812504395 35.453 > 16 64 Cl 0.49172302660438 0.62500000000000 0.74263812504395 35.453 > 16 65 Cl 0.31968846849950 0.21409691747764 0.20717462365463 35.453 > 17 66 Cl 0.31968846849950 0.71409691747764 0.20717462365463 35.453 > 17 67 Cl 0.31968846849950 0.21409691747764 0.70717462365463 35.453 > 17 68 Cl 0.31968846849950 0.71409691747764 0.70717462365463 35.453 > 17 69 Cl 0.18031153150050 0.28590308252236 0.45717462365463 35.453 > 18 70 Cl 0.18031153150050 0.78590308252236 0.45717462365463 35.453 > 18 71 Cl 0.18031153150050 0.28590308252236 0.95717462365463 35.453 > 18 72 Cl 0.18031153150050 0.78590308252236 0.95717462365463 35.453 > 18 73 Cl 0.68031153150050 0.46409691747764 0.29282537634537 35.453 > 19 74 Cl 0.68031153150050 0.96409691747764 0.29282537634537 35.453 > 19 75 Cl 0.68031153150050 0.46409691747764 0.79282537634537 35.453 > 19 76 Cl 0.68031153150050 0.96409691747764 0.79282537634537 35.453 > 19 77 Cl 0.81968846849950 0.03590308252236 0.04282537634537 35.453 > 20 78 Cl 0.81968846849950 0.53590308252236 0.04282537634537 35.453 > 20 79 Cl 0.81968846849950 0.03590308252236 0.54282537634537 35.453 > 20 80 Cl 0.81968846849950 0.53590308252236 0.54282537634537 35.453 > 20 *81 Pd 0.04736455754699 0.45843526618242 0.36787822512295 106.420 > 21 82 Pd 0.04736455754699 0.95843526618242 0.36787822512295 106.420 > 21 83 Pd 0.04736455754699 0.45843526618242 0.86787822512295 106.420 > 21 84 Pd 0.04736455754699 0.95843526618242 0.86787822512295 106.420 > 21 85 Pd 0.45263544245301 0.04156473381758 0.11787822512295 106.420 > 22 86 Pd 0.45263544245301 0.54156473381758 0.11787822512295 106.420 > 22 87 Pd 0.45263544245301 0.04156473381758 0.61787822512295 106.420 > 22 88 Pd 0.45263544245301 0.54156473381758 0.61787822512295 106.420 > 22 89 Pd 0.95263544245301 0.20843526618242 0.13212177487705 106.420 > 23 90 Pd 0.95263544245301 0.70843526618242 0.13212177487705 106.420 > 23 91 Pd 0.95263544245301 0.20843526618242 0.63212177487705 106.420 > 23 92 Pd 0.95263544245301 0.70843526618242 0.63212177487705 106.420 > 23 93 Pd 0.54736455754699 0.29156473381758 0.38212177487705 106.420 > 24 94 Pd 0.54736455754699 0.79156473381758 0.38212177487705 106.420 > 24 95 Pd 0.54736455754699 0.29156473381758 0.88212177487705 106.420 > 24 96 Pd 0.54736455754699 0.79156473381758 0.88212177487705 106.420 > 24 97 Pd 0.95263544245301 0.04156473381758 0.13212177487705 106.420 > 25 98 Pd 0.95263544245301 0.54156473381758 0.13212177487705 106.420 > 25 99 Pd 0.95263544245301 0.04156473381758 0.63212177487705 106.420 > 25 100 Pd 0.95263544245301 0.54156473381758 0.63212177487705 106.420 > 25 101 Pd 0.54736455754699 0.45843526618242 0.38212177487705 106.420 > 26 102 Pd 0.54736455754699 0.95843526618242 0.38212177487705 106.420 > 26 103 Pd 0.54736455754699 0.45843526618242 0.88212177487705 106.420 > 26 104 Pd 0.54736455754699 0.95843526618242 0.88212177487705 106.420 > 26 105 Pd 0.04736455754699 0.29156473381758 0.36787822512295 106.420 > 27 106 Pd 0.04736455754699 0.79156473381758 0.36787822512295 106.420 > 27 107 Pd 0.04736455754699 0.29156473381758 0.86787822512295 106.420 > 27 108 Pd 0.04736455754699 0.79156473381758 0.86787822512295 106.420 > 27 109 Pd 0.45263544245301 0.20843526618242 0.11787822512295 106.420 > 28 110 Pd 0.45263544245301 0.70843526618242 0.11787822512295 106.420 > 28 111 Pd 0.45263544245301 0.20843526618242 0.61787822512295 106.420 > 28 112 Pd 0.45263544245301 0.70843526618242 0.61787822512295 106.420 > 28 *113 Cs 0.73708943721995 0.12500000000000 0.29223672601797 132.905 > 29 114 Cs 0.73708943721995 0.62500000000000 0.29223672601797 132.905 > 29 115 Cs 0.73708943721995 0.12500000000000 0.79223672601797 132.905 > 29 116 Cs 0.73708943721995 0.62500000000000 0.79223672601797 132.905 > 29 117 Cs 0.76291056278005 0.37500000000000 0.04223672601797 132.905 > 30 118 Cs 0.76291056278005 0.87500000000000 0.04223672601797 132.905 > 30 119 Cs 0.76291056278005 0.37500000000000 0.54223672601797 132.905 > 30 120 Cs 0.76291056278005 0.87500000000000 0.54223672601797 132.905 > 30 121 Cs 0.26291056278005 0.37500000000000 0.20776327398203 132.905 > 31 122 Cs 0.26291056278005 0.87500000000000 0.20776327398203 132.905 > 31 123 Cs 0.26291056278005 0.37500000000000 0.70776327398203 132.905 > 31 124 Cs 0.26291056278005 0.87500000000000 0.70776327398203 132.905 > 31 125 Cs 0.23708943721995 0.12500000000000 0.45776327398203 132.905 > 32 126 Cs 0.23708943721995 0.62500000000000 0.45776327398203 132.905 > 32 127 Cs 0.23708943721995 0.12500000000000 0.95776327398203 132.905 > 32 128 Cs 0.23708943721995 0.62500000000000 0.95776327398203 132.905 > 32 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.2456387 0.0000000 0.0000000 0.0000000 4.9489550 0.0000000 0.0000000 0.0000000 3.8470694 -------------------------- Born effective charges -------------------------- 1 Cl -0.6454272 -0.0244313 -0.3661159 -0.0720403 -0.7572570 0.5860922 -0.0962904 0.2728076 -0.5706665 2 Cl -0.6454272 -0.0244313 0.3661159 -0.0720403 -0.7572570 -0.5860922 0.0962904 -0.2728076 -0.5706665 3 Cl -0.6454272 0.0244313 -0.3661159 0.0720403 -0.7572570 -0.5860922 -0.0962904 -0.2728076 -0.5706665 4 Cl -0.6454272 0.0244313 0.3661159 0.0720403 -0.7572570 0.5860922 0.0962904 0.2728076 -0.5706665 5 Cl -0.6454272 -0.0244313 -0.3661159 -0.0720403 -0.7572570 0.5860922 -0.0962904 0.2728076 -0.5706665 6 Cl -0.6454272 -0.0244313 0.3661159 -0.0720403 -0.7572570 -0.5860922 0.0962904 -0.2728076 -0.5706665 7 Cl -0.6454272 0.0244313 -0.3661159 0.0720403 -0.7572570 -0.5860922 -0.0962904 -0.2728076 -0.5706665 8 Cl -0.6454272 0.0244313 0.3661159 0.0720403 -0.7572570 0.5860922 0.0962904 0.2728076 -0.5706665 9 Cl -1.1461249 0.0497319 -0.3094323 0.0877575 -0.4960452 -0.0418644 -0.2614080 -0.0748926 -0.6702675 10 Cl -1.1461249 0.0497319 0.3094323 0.0877575 -0.4960452 0.0418644 0.2614080 0.0748926 -0.6702675 11 Cl -1.1461249 -0.0497319 -0.3094323 -0.0877575 -0.4960452 0.0418644 -0.2614080 0.0748926 -0.6702675 12 Cl -1.1461249 -0.0497319 0.3094323 -0.0877575 -0.4960452 -0.0418644 0.2614080 -0.0748926 -0.6702675 13 Cl 0.1081137 0.0000000 0.1434700 0.0000000 -0.5036799 0.0000000 0.3112056 0.0000000 -0.3396035 14 Cl 0.1081137 0.0000000 -0.1434700 0.0000000 -0.5036799 0.0000000 -0.3112056 0.0000000 -0.3396035 15 Cl 0.1081137 0.0000000 0.1434700 0.0000000 -0.5036799 0.0000000 0.3112056 0.0000000 -0.3396035 16 Cl 0.1081137 0.0000000 -0.1434700 0.0000000 -0.5036799 0.0000000 -0.3112056 0.0000000 -0.3396035 17 Cl -1.1461249 -0.0497319 0.3094323 -0.0877575 -0.4960452 -0.0418644 0.2614080 -0.0748926 -0.6702675 18 Cl -1.1461249 -0.0497319 -0.3094323 -0.0877575 -0.4960452 0.0418644 -0.2614080 0.0748926 -0.6702675 19 Cl -1.1461249 0.0497319 0.3094323 0.0877575 -0.4960452 0.0418644 0.2614080 0.0748926 -0.6702675 20 Cl -1.1461249 0.0497319 -0.3094323 0.0877575 -0.4960452 -0.0418644 -0.2614080 -0.0748926 -0.6702675 21 Pd 0.9837912 -0.0280073 0.6308354 0.0462571 0.7527083 -0.8176677 0.3119317 -0.5692267 0.7087546 22 Pd 0.9837912 -0.0280073 -0.6308354 0.0462571 0.7527083 0.8176677 -0.3119317 0.5692267 0.7087546 23 Pd 0.9837912 0.0280073 0.6308354 -0.0462571 0.7527083 0.8176677 0.3119317 0.5692267 0.7087546 24 Pd 0.9837912 0.0280073 -0.6308354 -0.0462571 0.7527083 -0.8176677 -0.3119317 -0.5692267 0.7087546 25 Pd 0.9837912 -0.0280073 0.6308354 0.0462571 0.7527083 -0.8176677 0.3119317 -0.5692267 0.7087546 26 Pd 0.9837912 -0.0280073 -0.6308354 0.0462571 0.7527083 0.8176677 -0.3119317 0.5692267 0.7087546 27 Pd 0.9837912 0.0280073 0.6308354 -0.0462571 0.7527083 0.8176677 0.3119317 0.5692267 0.7087546 28 Pd 0.9837912 0.0280073 -0.6308354 -0.0462571 0.7527083 -0.8176677 -0.3119317 -0.5692267 0.7087546 29 Cs 1.5074081 0.0000000 -0.0607834 0.0000000 1.5048678 0.0000000 0.1178633 0.0000000 1.4039623 30 Cs 1.5074081 0.0000000 0.0607834 0.0000000 1.5048678 0.0000000 -0.1178633 0.0000000 1.4039623 31 Cs 1.5074081 0.0000000 -0.0607834 0.0000000 1.5048678 0.0000000 0.1178633 0.0000000 1.4039623 32 Cs 1.5074081 0.0000000 0.0607834 0.0000000 1.5048678 0.0000000 -0.1178633 0.0000000 1.4039623 ---------------------------------------------------------------------------- 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: 384/384 Permutation basis: 18816/18816 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2432 Number of blocks in projector: 2432 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 528 Use submatrix version of eigh solver. (1) Block: 528 / 528 (2) Block: 250 / 528 (2) 240 eigenvectors found. (2) Block: 528 / 528 (2) 268 eigenvectors found. (2) Complementary block size: 20 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 518 eigenvectors found. (1) Complementary block size: 10 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 496 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 496 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 304 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 304 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 304 Use standard eigh solver. Tree of FC basis block matrices: - (2432, 2395), data: False |-- (304, 299), data: True |-- (304, 299), data: True |-- (304, 299), data: True |-- (496, 490), data: True |-- (496, 490), data: True |-- (528, 518), data: False |-- (528, 518), data: False |-- (528, 10), data: (528, 20) @ (20, 10) |-- (278, 268), data: True |-- (250, 240), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 480 - Time: 1.893 Solver_block: 200 / 480 - Time: 1.632 Solver_block: 300 / 480 - Time: 0.847 Solver_block: 400 / 480 - Time: 0.844 Solver_block: 480 / 480 - Time: 0.639 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 6.118 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 384/384 Permutation basis: 18816/18816 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2432 Number of blocks in projector: 2432 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 528 Use submatrix version of eigh solver. (1) Block: 528 / 528 (2) Block: 250 / 528 (2) 240 eigenvectors found. (2) Block: 528 / 528 (2) 268 eigenvectors found. (2) Complementary block size: 20 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 518 eigenvectors found. (1) Complementary block size: 10 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 496 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 496 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 304 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 304 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 304 Use standard eigh solver. Tree of FC basis block matrices: - (2432, 2395), data: False |-- (304, 299), data: True |-- (304, 299), data: True |-- (304, 299), data: True |-- (496, 490), data: True |-- (496, 490), data: True |-- (528, 518), data: False |-- (528, 518), data: False |-- (528, 10), data: (528, 20) @ (20, 10) |-- (278, 268), data: True |-- (250, 240), 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 08:31:50]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:31:50]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 15.386024809999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.458511599999998 0.000000000000000 c 0.000000000000000 0.000000000000000 5.327709440000000 Atomic positions (fractional): 1 Cl 0.91524616227825 0.91819955526072 0.52851200299267 35.453 2 Cl 0.58475383772175 0.08180044473928 0.02851200299267 35.453 3 Cl 0.08475383772175 0.41819955526072 0.47148799700733 35.453 4 Cl 0.41524616227825 0.58180044473928 0.97148799700733 35.453 5 Cl 0.08475383772175 0.08180044473928 0.47148799700733 35.453 6 Cl 0.41524616227825 0.91819955526072 0.97148799700733 35.453 7 Cl 0.91524616227825 0.58180044473928 0.52851200299267 35.453 8 Cl 0.58475383772175 0.41819955526072 0.02851200299267 35.453 9 Cl 0.18031153150050 0.92819383495527 0.91434924730926 35.453 10 Cl 0.31968846849950 0.07180616504473 0.41434924730925 35.453 11 Cl 0.81968846849950 0.42819383495527 0.08565075269074 35.453 12 Cl 0.68031153150050 0.57180616504473 0.58565075269074 35.453 13 Cl 0.99172302660439 0.25000000000000 0.01472374991211 35.453 14 Cl 0.50827697339561 0.75000000000000 0.51472374991211 35.453 15 Cl 0.00827697339562 0.75000000000000 0.98527625008789 35.453 16 Cl 0.49172302660438 0.25000000000000 0.48527625008789 35.453 17 Cl 0.31968846849950 0.42819383495527 0.41434924730925 35.453 18 Cl 0.18031153150050 0.57180616504473 0.91434924730926 35.453 19 Cl 0.68031153150050 0.92819383495527 0.58565075269074 35.453 20 Cl 0.81968846849950 0.07180616504473 0.08565075269074 35.453 21 Pd 0.04736455754699 0.91687053236484 0.73575645024590 106.420 22 Pd 0.45263544245301 0.08312946763516 0.23575645024590 106.420 23 Pd 0.95263544245301 0.41687053236484 0.26424354975410 106.420 24 Pd 0.54736455754699 0.58312946763516 0.76424354975410 106.420 25 Pd 0.95263544245301 0.08312946763516 0.26424354975410 106.420 26 Pd 0.54736455754699 0.91687053236484 0.76424354975410 106.420 27 Pd 0.04736455754699 0.58312946763516 0.73575645024590 106.420 28 Pd 0.45263544245301 0.41687053236484 0.23575645024590 106.420 29 Cs 0.73708943721995 0.25000000000000 0.58447345203594 132.905 30 Cs 0.76291056278005 0.75000000000000 0.08447345203594 132.905 31 Cs 0.26291056278005 0.75000000000000 0.41552654796406 132.905 32 Cs 0.23708943721995 0.25000000000000 0.91552654796406 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.386024809999999 0.000000000000000 0.000000000000000 b 0.000000000000000 20.917023199999996 0.000000000000000 c 0.000000000000000 0.000000000000000 10.655418879999999 Atomic positions (fractional): 1 Cl 0.91524616227825 0.45909977763036 0.26425600149634 35.453 > 1 2 Cl 0.91524616227825 0.95909977763036 0.26425600149634 35.453 > 1 3 Cl 0.91524616227825 0.45909977763036 0.76425600149634 35.453 > 1 4 Cl 0.91524616227825 0.95909977763036 0.76425600149634 35.453 > 1 5 Cl 0.58475383772175 0.04090022236964 0.01425600149634 35.453 > 5 6 Cl 0.58475383772175 0.54090022236964 0.01425600149634 35.453 > 5 7 Cl 0.58475383772175 0.04090022236964 0.51425600149634 35.453 > 5 8 Cl 0.58475383772175 0.54090022236964 0.51425600149634 35.453 > 5 9 Cl 0.08475383772175 0.20909977763036 0.23574399850366 35.453 > 9 10 Cl 0.08475383772175 0.70909977763036 0.23574399850366 35.453 > 9 11 Cl 0.08475383772175 0.20909977763036 0.73574399850366 35.453 > 9 12 Cl 0.08475383772175 0.70909977763036 0.73574399850366 35.453 > 9 13 Cl 0.41524616227825 0.29090022236964 0.48574399850366 35.453 > 13 14 Cl 0.41524616227825 0.79090022236964 0.48574399850366 35.453 > 13 15 Cl 0.41524616227825 0.29090022236964 0.98574399850366 35.453 > 13 16 Cl 0.41524616227825 0.79090022236964 0.98574399850366 35.453 > 13 17 Cl 0.08475383772175 0.04090022236964 0.23574399850366 35.453 > 17 18 Cl 0.08475383772175 0.54090022236964 0.23574399850366 35.453 > 17 19 Cl 0.08475383772175 0.04090022236964 0.73574399850366 35.453 > 17 20 Cl 0.08475383772175 0.54090022236964 0.73574399850366 35.453 > 17 21 Cl 0.41524616227825 0.45909977763036 0.48574399850366 35.453 > 21 22 Cl 0.41524616227825 0.95909977763036 0.48574399850366 35.453 > 21 23 Cl 0.41524616227825 0.45909977763036 0.98574399850366 35.453 > 21 24 Cl 0.41524616227825 0.95909977763036 0.98574399850366 35.453 > 21 25 Cl 0.91524616227825 0.29090022236964 0.26425600149634 35.453 > 25 26 Cl 0.91524616227825 0.79090022236964 0.26425600149634 35.453 > 25 27 Cl 0.91524616227825 0.29090022236964 0.76425600149634 35.453 > 25 28 Cl 0.91524616227825 0.79090022236964 0.76425600149634 35.453 > 25 29 Cl 0.58475383772175 0.20909977763036 0.01425600149634 35.453 > 29 30 Cl 0.58475383772175 0.70909977763036 0.01425600149634 35.453 > 29 31 Cl 0.58475383772175 0.20909977763036 0.51425600149634 35.453 > 29 32 Cl 0.58475383772175 0.70909977763036 0.51425600149634 35.453 > 29 33 Cl 0.18031153150050 0.46409691747764 0.45717462365463 35.453 > 33 34 Cl 0.18031153150050 0.96409691747764 0.45717462365463 35.453 > 33 35 Cl 0.18031153150050 0.46409691747764 0.95717462365463 35.453 > 33 36 Cl 0.18031153150050 0.96409691747764 0.95717462365463 35.453 > 33 37 Cl 0.31968846849950 0.03590308252236 0.20717462365463 35.453 > 37 38 Cl 0.31968846849950 0.53590308252236 0.20717462365463 35.453 > 37 39 Cl 0.31968846849950 0.03590308252236 0.70717462365463 35.453 > 37 40 Cl 0.31968846849950 0.53590308252236 0.70717462365463 35.453 > 37 41 Cl 0.81968846849950 0.21409691747764 0.04282537634537 35.453 > 41 42 Cl 0.81968846849950 0.71409691747764 0.04282537634537 35.453 > 41 43 Cl 0.81968846849950 0.21409691747764 0.54282537634537 35.453 > 41 44 Cl 0.81968846849950 0.71409691747764 0.54282537634537 35.453 > 41 45 Cl 0.68031153150050 0.28590308252236 0.29282537634537 35.453 > 45 46 Cl 0.68031153150050 0.78590308252236 0.29282537634537 35.453 > 45 47 Cl 0.68031153150050 0.28590308252236 0.79282537634537 35.453 > 45 48 Cl 0.68031153150050 0.78590308252236 0.79282537634537 35.453 > 45 49 Cl 0.99172302660439 0.12500000000000 0.00736187495605 35.453 > 49 50 Cl 0.99172302660439 0.62500000000000 0.00736187495605 35.453 > 49 51 Cl 0.99172302660439 0.12500000000000 0.50736187495605 35.453 > 49 52 Cl 0.99172302660439 0.62500000000000 0.50736187495605 35.453 > 49 53 Cl 0.50827697339561 0.37500000000000 0.25736187495605 35.453 > 53 54 Cl 0.50827697339561 0.87500000000000 0.25736187495605 35.453 > 53 55 Cl 0.50827697339561 0.37500000000000 0.75736187495605 35.453 > 53 56 Cl 0.50827697339561 0.87500000000000 0.75736187495605 35.453 > 53 57 Cl 0.00827697339562 0.37500000000000 0.49263812504395 35.453 > 57 58 Cl 0.00827697339562 0.87500000000000 0.49263812504395 35.453 > 57 59 Cl 0.00827697339562 0.37500000000000 0.99263812504395 35.453 > 57 60 Cl 0.00827697339562 0.87500000000000 0.99263812504395 35.453 > 57 61 Cl 0.49172302660438 0.12500000000000 0.24263812504395 35.453 > 61 62 Cl 0.49172302660438 0.62500000000000 0.24263812504395 35.453 > 61 63 Cl 0.49172302660438 0.12500000000000 0.74263812504395 35.453 > 61 64 Cl 0.49172302660438 0.62500000000000 0.74263812504395 35.453 > 61 65 Cl 0.31968846849950 0.21409691747764 0.20717462365463 35.453 > 65 66 Cl 0.31968846849950 0.71409691747764 0.20717462365463 35.453 > 65 67 Cl 0.31968846849950 0.21409691747764 0.70717462365463 35.453 > 65 68 Cl 0.31968846849950 0.71409691747764 0.70717462365463 35.453 > 65 69 Cl 0.18031153150050 0.28590308252236 0.45717462365463 35.453 > 69 70 Cl 0.18031153150050 0.78590308252236 0.45717462365463 35.453 > 69 71 Cl 0.18031153150050 0.28590308252236 0.95717462365463 35.453 > 69 72 Cl 0.18031153150050 0.78590308252236 0.95717462365463 35.453 > 69 73 Cl 0.68031153150050 0.46409691747764 0.29282537634537 35.453 > 73 74 Cl 0.68031153150050 0.96409691747764 0.29282537634537 35.453 > 73 75 Cl 0.68031153150050 0.46409691747764 0.79282537634537 35.453 > 73 76 Cl 0.68031153150050 0.96409691747764 0.79282537634537 35.453 > 73 77 Cl 0.81968846849950 0.03590308252236 0.04282537634537 35.453 > 77 78 Cl 0.81968846849950 0.53590308252236 0.04282537634537 35.453 > 77 79 Cl 0.81968846849950 0.03590308252236 0.54282537634537 35.453 > 77 80 Cl 0.81968846849950 0.53590308252236 0.54282537634537 35.453 > 77 81 Pd 0.04736455754699 0.45843526618242 0.36787822512295 106.420 > 81 82 Pd 0.04736455754699 0.95843526618242 0.36787822512295 106.420 > 81 83 Pd 0.04736455754699 0.45843526618242 0.86787822512295 106.420 > 81 84 Pd 0.04736455754699 0.95843526618242 0.86787822512295 106.420 > 81 85 Pd 0.45263544245301 0.04156473381758 0.11787822512295 106.420 > 85 86 Pd 0.45263544245301 0.54156473381758 0.11787822512295 106.420 > 85 87 Pd 0.45263544245301 0.04156473381758 0.61787822512295 106.420 > 85 88 Pd 0.45263544245301 0.54156473381758 0.61787822512295 106.420 > 85 89 Pd 0.95263544245301 0.20843526618242 0.13212177487705 106.420 > 89 90 Pd 0.95263544245301 0.70843526618242 0.13212177487705 106.420 > 89 91 Pd 0.95263544245301 0.20843526618242 0.63212177487705 106.420 > 89 92 Pd 0.95263544245301 0.70843526618242 0.63212177487705 106.420 > 89 93 Pd 0.54736455754699 0.29156473381758 0.38212177487705 106.420 > 93 94 Pd 0.54736455754699 0.79156473381758 0.38212177487705 106.420 > 93 95 Pd 0.54736455754699 0.29156473381758 0.88212177487705 106.420 > 93 96 Pd 0.54736455754699 0.79156473381758 0.88212177487705 106.420 > 93 97 Pd 0.95263544245301 0.04156473381758 0.13212177487705 106.420 > 97 98 Pd 0.95263544245301 0.54156473381758 0.13212177487705 106.420 > 97 99 Pd 0.95263544245301 0.04156473381758 0.63212177487705 106.420 > 97 100 Pd 0.95263544245301 0.54156473381758 0.63212177487705 106.420 > 97 101 Pd 0.54736455754699 0.45843526618242 0.38212177487705 106.420 > 101 102 Pd 0.54736455754699 0.95843526618242 0.38212177487705 106.420 > 101 103 Pd 0.54736455754699 0.45843526618242 0.88212177487705 106.420 > 101 104 Pd 0.54736455754699 0.95843526618242 0.88212177487705 106.420 > 101 105 Pd 0.04736455754699 0.29156473381758 0.36787822512295 106.420 > 105 106 Pd 0.04736455754699 0.79156473381758 0.36787822512295 106.420 > 105 107 Pd 0.04736455754699 0.29156473381758 0.86787822512295 106.420 > 105 108 Pd 0.04736455754699 0.79156473381758 0.86787822512295 106.420 > 105 109 Pd 0.45263544245301 0.20843526618242 0.11787822512295 106.420 > 109 110 Pd 0.45263544245301 0.70843526618242 0.11787822512295 106.420 > 109 111 Pd 0.45263544245301 0.20843526618242 0.61787822512295 106.420 > 109 112 Pd 0.45263544245301 0.70843526618242 0.61787822512295 106.420 > 109 113 Cs 0.73708943721995 0.12500000000000 0.29223672601797 132.905 > 113 114 Cs 0.73708943721995 0.62500000000000 0.29223672601797 132.905 > 113 115 Cs 0.73708943721995 0.12500000000000 0.79223672601797 132.905 > 113 116 Cs 0.73708943721995 0.62500000000000 0.79223672601797 132.905 > 113 117 Cs 0.76291056278005 0.37500000000000 0.04223672601797 132.905 > 117 118 Cs 0.76291056278005 0.87500000000000 0.04223672601797 132.905 > 117 119 Cs 0.76291056278005 0.37500000000000 0.54223672601797 132.905 > 117 120 Cs 0.76291056278005 0.87500000000000 0.54223672601797 132.905 > 117 121 Cs 0.26291056278005 0.37500000000000 0.20776327398203 132.905 > 121 122 Cs 0.26291056278005 0.87500000000000 0.20776327398203 132.905 > 121 123 Cs 0.26291056278005 0.37500000000000 0.70776327398203 132.905 > 121 124 Cs 0.26291056278005 0.87500000000000 0.70776327398203 132.905 > 121 125 Cs 0.23708943721995 0.12500000000000 0.45776327398203 132.905 > 125 126 Cs 0.23708943721995 0.62500000000000 0.45776327398203 132.905 > 125 127 Cs 0.23708943721995 0.12500000000000 0.95776327398203 132.905 > 125 128 Cs 0.23708943721995 0.62500000000000 0.95776327398203 132.905 > 125 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.2456387 0.0000000 0.0000000 0.0000000 4.9489550 0.0000000 0.0000000 0.0000000 3.8470694 -------------------------- Born effective charges -------------------------- 1 Cl -0.6454272 -0.0244313 -0.3661159 -0.0720403 -0.7572570 0.5860922 -0.0962904 0.2728076 -0.5706665 2 Cl -0.6454272 -0.0244313 0.3661159 -0.0720403 -0.7572570 -0.5860922 0.0962904 -0.2728076 -0.5706665 3 Cl -0.6454272 0.0244313 -0.3661159 0.0720403 -0.7572570 -0.5860922 -0.0962904 -0.2728076 -0.5706665 4 Cl -0.6454272 0.0244313 0.3661159 0.0720403 -0.7572570 0.5860922 0.0962904 0.2728076 -0.5706665 5 Cl -0.6454272 -0.0244313 -0.3661159 -0.0720403 -0.7572570 0.5860922 -0.0962904 0.2728076 -0.5706665 6 Cl -0.6454272 -0.0244313 0.3661159 -0.0720403 -0.7572570 -0.5860922 0.0962904 -0.2728076 -0.5706665 7 Cl -0.6454272 0.0244313 -0.3661159 0.0720403 -0.7572570 -0.5860922 -0.0962904 -0.2728076 -0.5706665 8 Cl -0.6454272 0.0244313 0.3661159 0.0720403 -0.7572570 0.5860922 0.0962904 0.2728076 -0.5706665 9 Cl -1.1461249 0.0497319 -0.3094323 0.0877575 -0.4960452 -0.0418644 -0.2614080 -0.0748926 -0.6702675 10 Cl -1.1461249 0.0497319 0.3094323 0.0877575 -0.4960452 0.0418644 0.2614080 0.0748926 -0.6702675 11 Cl -1.1461249 -0.0497319 -0.3094323 -0.0877575 -0.4960452 0.0418644 -0.2614080 0.0748926 -0.6702675 12 Cl -1.1461249 -0.0497319 0.3094323 -0.0877575 -0.4960452 -0.0418644 0.2614080 -0.0748926 -0.6702675 13 Cl 0.1081137 0.0000000 0.1434700 0.0000000 -0.5036799 0.0000000 0.3112056 0.0000000 -0.3396035 14 Cl 0.1081137 0.0000000 -0.1434700 0.0000000 -0.5036799 0.0000000 -0.3112056 0.0000000 -0.3396035 15 Cl 0.1081137 0.0000000 0.1434700 0.0000000 -0.5036799 0.0000000 0.3112056 0.0000000 -0.3396035 16 Cl 0.1081137 0.0000000 -0.1434700 0.0000000 -0.5036799 0.0000000 -0.3112056 0.0000000 -0.3396035 17 Cl -1.1461249 -0.0497319 0.3094323 -0.0877575 -0.4960452 -0.0418644 0.2614080 -0.0748926 -0.6702675 18 Cl -1.1461249 -0.0497319 -0.3094323 -0.0877575 -0.4960452 0.0418644 -0.2614080 0.0748926 -0.6702675 19 Cl -1.1461249 0.0497319 0.3094323 0.0877575 -0.4960452 0.0418644 0.2614080 0.0748926 -0.6702675 20 Cl -1.1461249 0.0497319 -0.3094323 0.0877575 -0.4960452 -0.0418644 -0.2614080 -0.0748926 -0.6702675 21 Pd 0.9837912 -0.0280073 0.6308354 0.0462571 0.7527083 -0.8176677 0.3119317 -0.5692267 0.7087546 22 Pd 0.9837912 -0.0280073 -0.6308354 0.0462571 0.7527083 0.8176677 -0.3119317 0.5692267 0.7087546 23 Pd 0.9837912 0.0280073 0.6308354 -0.0462571 0.7527083 0.8176677 0.3119317 0.5692267 0.7087546 24 Pd 0.9837912 0.0280073 -0.6308354 -0.0462571 0.7527083 -0.8176677 -0.3119317 -0.5692267 0.7087546 25 Pd 0.9837912 -0.0280073 0.6308354 0.0462571 0.7527083 -0.8176677 0.3119317 -0.5692267 0.7087546 26 Pd 0.9837912 -0.0280073 -0.6308354 0.0462571 0.7527083 0.8176677 -0.3119317 0.5692267 0.7087546 27 Pd 0.9837912 0.0280073 0.6308354 -0.0462571 0.7527083 0.8176677 0.3119317 0.5692267 0.7087546 28 Pd 0.9837912 0.0280073 -0.6308354 -0.0462571 0.7527083 -0.8176677 -0.3119317 -0.5692267 0.7087546 29 Cs 1.5074081 0.0000000 -0.0607834 0.0000000 1.5048678 0.0000000 0.1178633 0.0000000 1.4039623 30 Cs 1.5074081 0.0000000 0.0607834 0.0000000 1.5048678 0.0000000 -0.1178633 0.0000000 1.4039623 31 Cs 1.5074081 0.0000000 -0.0607834 0.0000000 1.5048678 0.0000000 0.1178633 0.0000000 1.4039623 32 Cs 1.5074081 0.0000000 0.0607834 0.0000000 1.5048678 0.0000000 -0.1178633 0.0000000 1.4039623 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 113, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000005 (xzx) 0.00000005 (xzx) 0.00000005 (xxz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000002 (zx) -0.00000002 (zx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:32:20]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:32:21]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 15.386024809999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.458511599999998 0.000000000000000 c 0.000000000000000 0.000000000000000 5.327709440000000 Atomic positions (fractional): 1 Cl 0.91524616227825 0.91819955526072 0.52851200299267 35.453 2 Cl 0.58475383772175 0.08180044473928 0.02851200299267 35.453 3 Cl 0.08475383772175 0.41819955526072 0.47148799700733 35.453 4 Cl 0.41524616227825 0.58180044473928 0.97148799700733 35.453 5 Cl 0.08475383772175 0.08180044473928 0.47148799700733 35.453 6 Cl 0.41524616227825 0.91819955526072 0.97148799700733 35.453 7 Cl 0.91524616227825 0.58180044473928 0.52851200299267 35.453 8 Cl 0.58475383772175 0.41819955526072 0.02851200299267 35.453 9 Cl 0.18031153150050 0.92819383495527 0.91434924730926 35.453 10 Cl 0.31968846849950 0.07180616504473 0.41434924730925 35.453 11 Cl 0.81968846849950 0.42819383495527 0.08565075269074 35.453 12 Cl 0.68031153150050 0.57180616504473 0.58565075269074 35.453 13 Cl 0.99172302660439 0.25000000000000 0.01472374991211 35.453 14 Cl 0.50827697339561 0.75000000000000 0.51472374991211 35.453 15 Cl 0.00827697339562 0.75000000000000 0.98527625008789 35.453 16 Cl 0.49172302660438 0.25000000000000 0.48527625008789 35.453 17 Cl 0.31968846849950 0.42819383495527 0.41434924730925 35.453 18 Cl 0.18031153150050 0.57180616504473 0.91434924730926 35.453 19 Cl 0.68031153150050 0.92819383495527 0.58565075269074 35.453 20 Cl 0.81968846849950 0.07180616504473 0.08565075269074 35.453 21 Pd 0.04736455754699 0.91687053236484 0.73575645024590 106.420 22 Pd 0.45263544245301 0.08312946763516 0.23575645024590 106.420 23 Pd 0.95263544245301 0.41687053236484 0.26424354975410 106.420 24 Pd 0.54736455754699 0.58312946763516 0.76424354975410 106.420 25 Pd 0.95263544245301 0.08312946763516 0.26424354975410 106.420 26 Pd 0.54736455754699 0.91687053236484 0.76424354975410 106.420 27 Pd 0.04736455754699 0.58312946763516 0.73575645024590 106.420 28 Pd 0.45263544245301 0.41687053236484 0.23575645024590 106.420 29 Cs 0.73708943721995 0.25000000000000 0.58447345203594 132.905 30 Cs 0.76291056278005 0.75000000000000 0.08447345203594 132.905 31 Cs 0.26291056278005 0.75000000000000 0.41552654796406 132.905 32 Cs 0.23708943721995 0.25000000000000 0.91552654796406 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.386024809999999 0.000000000000000 0.000000000000000 b 0.000000000000000 20.917023199999996 0.000000000000000 c 0.000000000000000 0.000000000000000 10.655418879999999 Atomic positions (fractional): 1 Cl 0.91524616227825 0.45909977763036 0.26425600149634 35.453 > 1 2 Cl 0.91524616227825 0.95909977763036 0.26425600149634 35.453 > 1 3 Cl 0.91524616227825 0.45909977763036 0.76425600149634 35.453 > 1 4 Cl 0.91524616227825 0.95909977763036 0.76425600149634 35.453 > 1 5 Cl 0.58475383772175 0.04090022236964 0.01425600149634 35.453 > 5 6 Cl 0.58475383772175 0.54090022236964 0.01425600149634 35.453 > 5 7 Cl 0.58475383772175 0.04090022236964 0.51425600149634 35.453 > 5 8 Cl 0.58475383772175 0.54090022236964 0.51425600149634 35.453 > 5 9 Cl 0.08475383772175 0.20909977763036 0.23574399850366 35.453 > 9 10 Cl 0.08475383772175 0.70909977763036 0.23574399850366 35.453 > 9 11 Cl 0.08475383772175 0.20909977763036 0.73574399850366 35.453 > 9 12 Cl 0.08475383772175 0.70909977763036 0.73574399850366 35.453 > 9 13 Cl 0.41524616227825 0.29090022236964 0.48574399850366 35.453 > 13 14 Cl 0.41524616227825 0.79090022236964 0.48574399850366 35.453 > 13 15 Cl 0.41524616227825 0.29090022236964 0.98574399850366 35.453 > 13 16 Cl 0.41524616227825 0.79090022236964 0.98574399850366 35.453 > 13 17 Cl 0.08475383772175 0.04090022236964 0.23574399850366 35.453 > 17 18 Cl 0.08475383772175 0.54090022236964 0.23574399850366 35.453 > 17 19 Cl 0.08475383772175 0.04090022236964 0.73574399850366 35.453 > 17 20 Cl 0.08475383772175 0.54090022236964 0.73574399850366 35.453 > 17 21 Cl 0.41524616227825 0.45909977763036 0.48574399850366 35.453 > 21 22 Cl 0.41524616227825 0.95909977763036 0.48574399850366 35.453 > 21 23 Cl 0.41524616227825 0.45909977763036 0.98574399850366 35.453 > 21 24 Cl 0.41524616227825 0.95909977763036 0.98574399850366 35.453 > 21 25 Cl 0.91524616227825 0.29090022236964 0.26425600149634 35.453 > 25 26 Cl 0.91524616227825 0.79090022236964 0.26425600149634 35.453 > 25 27 Cl 0.91524616227825 0.29090022236964 0.76425600149634 35.453 > 25 28 Cl 0.91524616227825 0.79090022236964 0.76425600149634 35.453 > 25 29 Cl 0.58475383772175 0.20909977763036 0.01425600149634 35.453 > 29 30 Cl 0.58475383772175 0.70909977763036 0.01425600149634 35.453 > 29 31 Cl 0.58475383772175 0.20909977763036 0.51425600149634 35.453 > 29 32 Cl 0.58475383772175 0.70909977763036 0.51425600149634 35.453 > 29 33 Cl 0.18031153150050 0.46409691747764 0.45717462365463 35.453 > 33 34 Cl 0.18031153150050 0.96409691747764 0.45717462365463 35.453 > 33 35 Cl 0.18031153150050 0.46409691747764 0.95717462365463 35.453 > 33 36 Cl 0.18031153150050 0.96409691747764 0.95717462365463 35.453 > 33 37 Cl 0.31968846849950 0.03590308252236 0.20717462365463 35.453 > 37 38 Cl 0.31968846849950 0.53590308252236 0.20717462365463 35.453 > 37 39 Cl 0.31968846849950 0.03590308252236 0.70717462365463 35.453 > 37 40 Cl 0.31968846849950 0.53590308252236 0.70717462365463 35.453 > 37 41 Cl 0.81968846849950 0.21409691747764 0.04282537634537 35.453 > 41 42 Cl 0.81968846849950 0.71409691747764 0.04282537634537 35.453 > 41 43 Cl 0.81968846849950 0.21409691747764 0.54282537634537 35.453 > 41 44 Cl 0.81968846849950 0.71409691747764 0.54282537634537 35.453 > 41 45 Cl 0.68031153150050 0.28590308252236 0.29282537634537 35.453 > 45 46 Cl 0.68031153150050 0.78590308252236 0.29282537634537 35.453 > 45 47 Cl 0.68031153150050 0.28590308252236 0.79282537634537 35.453 > 45 48 Cl 0.68031153150050 0.78590308252236 0.79282537634537 35.453 > 45 49 Cl 0.99172302660439 0.12500000000000 0.00736187495605 35.453 > 49 50 Cl 0.99172302660439 0.62500000000000 0.00736187495605 35.453 > 49 51 Cl 0.99172302660439 0.12500000000000 0.50736187495605 35.453 > 49 52 Cl 0.99172302660439 0.62500000000000 0.50736187495605 35.453 > 49 53 Cl 0.50827697339561 0.37500000000000 0.25736187495605 35.453 > 53 54 Cl 0.50827697339561 0.87500000000000 0.25736187495605 35.453 > 53 55 Cl 0.50827697339561 0.37500000000000 0.75736187495605 35.453 > 53 56 Cl 0.50827697339561 0.87500000000000 0.75736187495605 35.453 > 53 57 Cl 0.00827697339562 0.37500000000000 0.49263812504395 35.453 > 57 58 Cl 0.00827697339562 0.87500000000000 0.49263812504395 35.453 > 57 59 Cl 0.00827697339562 0.37500000000000 0.99263812504395 35.453 > 57 60 Cl 0.00827697339562 0.87500000000000 0.99263812504395 35.453 > 57 61 Cl 0.49172302660438 0.12500000000000 0.24263812504395 35.453 > 61 62 Cl 0.49172302660438 0.62500000000000 0.24263812504395 35.453 > 61 63 Cl 0.49172302660438 0.12500000000000 0.74263812504395 35.453 > 61 64 Cl 0.49172302660438 0.62500000000000 0.74263812504395 35.453 > 61 65 Cl 0.31968846849950 0.21409691747764 0.20717462365463 35.453 > 65 66 Cl 0.31968846849950 0.71409691747764 0.20717462365463 35.453 > 65 67 Cl 0.31968846849950 0.21409691747764 0.70717462365463 35.453 > 65 68 Cl 0.31968846849950 0.71409691747764 0.70717462365463 35.453 > 65 69 Cl 0.18031153150050 0.28590308252236 0.45717462365463 35.453 > 69 70 Cl 0.18031153150050 0.78590308252236 0.45717462365463 35.453 > 69 71 Cl 0.18031153150050 0.28590308252236 0.95717462365463 35.453 > 69 72 Cl 0.18031153150050 0.78590308252236 0.95717462365463 35.453 > 69 73 Cl 0.68031153150050 0.46409691747764 0.29282537634537 35.453 > 73 74 Cl 0.68031153150050 0.96409691747764 0.29282537634537 35.453 > 73 75 Cl 0.68031153150050 0.46409691747764 0.79282537634537 35.453 > 73 76 Cl 0.68031153150050 0.96409691747764 0.79282537634537 35.453 > 73 77 Cl 0.81968846849950 0.03590308252236 0.04282537634537 35.453 > 77 78 Cl 0.81968846849950 0.53590308252236 0.04282537634537 35.453 > 77 79 Cl 0.81968846849950 0.03590308252236 0.54282537634537 35.453 > 77 80 Cl 0.81968846849950 0.53590308252236 0.54282537634537 35.453 > 77 81 Pd 0.04736455754699 0.45843526618242 0.36787822512295 106.420 > 81 82 Pd 0.04736455754699 0.95843526618242 0.36787822512295 106.420 > 81 83 Pd 0.04736455754699 0.45843526618242 0.86787822512295 106.420 > 81 84 Pd 0.04736455754699 0.95843526618242 0.86787822512295 106.420 > 81 85 Pd 0.45263544245301 0.04156473381758 0.11787822512295 106.420 > 85 86 Pd 0.45263544245301 0.54156473381758 0.11787822512295 106.420 > 85 87 Pd 0.45263544245301 0.04156473381758 0.61787822512295 106.420 > 85 88 Pd 0.45263544245301 0.54156473381758 0.61787822512295 106.420 > 85 89 Pd 0.95263544245301 0.20843526618242 0.13212177487705 106.420 > 89 90 Pd 0.95263544245301 0.70843526618242 0.13212177487705 106.420 > 89 91 Pd 0.95263544245301 0.20843526618242 0.63212177487705 106.420 > 89 92 Pd 0.95263544245301 0.70843526618242 0.63212177487705 106.420 > 89 93 Pd 0.54736455754699 0.29156473381758 0.38212177487705 106.420 > 93 94 Pd 0.54736455754699 0.79156473381758 0.38212177487705 106.420 > 93 95 Pd 0.54736455754699 0.29156473381758 0.88212177487705 106.420 > 93 96 Pd 0.54736455754699 0.79156473381758 0.88212177487705 106.420 > 93 97 Pd 0.95263544245301 0.04156473381758 0.13212177487705 106.420 > 97 98 Pd 0.95263544245301 0.54156473381758 0.13212177487705 106.420 > 97 99 Pd 0.95263544245301 0.04156473381758 0.63212177487705 106.420 > 97 100 Pd 0.95263544245301 0.54156473381758 0.63212177487705 106.420 > 97 101 Pd 0.54736455754699 0.45843526618242 0.38212177487705 106.420 > 101 102 Pd 0.54736455754699 0.95843526618242 0.38212177487705 106.420 > 101 103 Pd 0.54736455754699 0.45843526618242 0.88212177487705 106.420 > 101 104 Pd 0.54736455754699 0.95843526618242 0.88212177487705 106.420 > 101 105 Pd 0.04736455754699 0.29156473381758 0.36787822512295 106.420 > 105 106 Pd 0.04736455754699 0.79156473381758 0.36787822512295 106.420 > 105 107 Pd 0.04736455754699 0.29156473381758 0.86787822512295 106.420 > 105 108 Pd 0.04736455754699 0.79156473381758 0.86787822512295 106.420 > 105 109 Pd 0.45263544245301 0.20843526618242 0.11787822512295 106.420 > 109 110 Pd 0.45263544245301 0.70843526618242 0.11787822512295 106.420 > 109 111 Pd 0.45263544245301 0.20843526618242 0.61787822512295 106.420 > 109 112 Pd 0.45263544245301 0.70843526618242 0.61787822512295 106.420 > 109 113 Cs 0.73708943721995 0.12500000000000 0.29223672601797 132.905 > 113 114 Cs 0.73708943721995 0.62500000000000 0.29223672601797 132.905 > 113 115 Cs 0.73708943721995 0.12500000000000 0.79223672601797 132.905 > 113 116 Cs 0.73708943721995 0.62500000000000 0.79223672601797 132.905 > 113 117 Cs 0.76291056278005 0.37500000000000 0.04223672601797 132.905 > 117 118 Cs 0.76291056278005 0.87500000000000 0.04223672601797 132.905 > 117 119 Cs 0.76291056278005 0.37500000000000 0.54223672601797 132.905 > 117 120 Cs 0.76291056278005 0.87500000000000 0.54223672601797 132.905 > 117 121 Cs 0.26291056278005 0.37500000000000 0.20776327398203 132.905 > 121 122 Cs 0.26291056278005 0.87500000000000 0.20776327398203 132.905 > 121 123 Cs 0.26291056278005 0.37500000000000 0.70776327398203 132.905 > 121 124 Cs 0.26291056278005 0.87500000000000 0.70776327398203 132.905 > 121 125 Cs 0.23708943721995 0.12500000000000 0.45776327398203 132.905 > 125 126 Cs 0.23708943721995 0.62500000000000 0.45776327398203 132.905 > 125 127 Cs 0.23708943721995 0.12500000000000 0.95776327398203 132.905 > 125 128 Cs 0.23708943721995 0.62500000000000 0.95776327398203 132.905 > 125 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.2456387 0.0000000 0.0000000 0.0000000 4.9489550 0.0000000 0.0000000 0.0000000 3.8470694 -------------------------- Born effective charges -------------------------- 1 Cl -0.6454272 -0.0244313 -0.3661159 -0.0720403 -0.7572570 0.5860922 -0.0962904 0.2728076 -0.5706665 2 Cl -0.6454272 -0.0244313 0.3661159 -0.0720403 -0.7572570 -0.5860922 0.0962904 -0.2728076 -0.5706665 3 Cl -0.6454272 0.0244313 -0.3661159 0.0720403 -0.7572570 -0.5860922 -0.0962904 -0.2728076 -0.5706665 4 Cl -0.6454272 0.0244313 0.3661159 0.0720403 -0.7572570 0.5860922 0.0962904 0.2728076 -0.5706665 5 Cl -0.6454272 -0.0244313 -0.3661159 -0.0720403 -0.7572570 0.5860922 -0.0962904 0.2728076 -0.5706665 6 Cl -0.6454272 -0.0244313 0.3661159 -0.0720403 -0.7572570 -0.5860922 0.0962904 -0.2728076 -0.5706665 7 Cl -0.6454272 0.0244313 -0.3661159 0.0720403 -0.7572570 -0.5860922 -0.0962904 -0.2728076 -0.5706665 8 Cl -0.6454272 0.0244313 0.3661159 0.0720403 -0.7572570 0.5860922 0.0962904 0.2728076 -0.5706665 9 Cl -1.1461249 0.0497319 -0.3094323 0.0877575 -0.4960452 -0.0418644 -0.2614080 -0.0748926 -0.6702675 10 Cl -1.1461249 0.0497319 0.3094323 0.0877575 -0.4960452 0.0418644 0.2614080 0.0748926 -0.6702675 11 Cl -1.1461249 -0.0497319 -0.3094323 -0.0877575 -0.4960452 0.0418644 -0.2614080 0.0748926 -0.6702675 12 Cl -1.1461249 -0.0497319 0.3094323 -0.0877575 -0.4960452 -0.0418644 0.2614080 -0.0748926 -0.6702675 13 Cl 0.1081137 0.0000000 0.1434700 0.0000000 -0.5036799 0.0000000 0.3112056 0.0000000 -0.3396035 14 Cl 0.1081137 0.0000000 -0.1434700 0.0000000 -0.5036799 0.0000000 -0.3112056 0.0000000 -0.3396035 15 Cl 0.1081137 0.0000000 0.1434700 0.0000000 -0.5036799 0.0000000 0.3112056 0.0000000 -0.3396035 16 Cl 0.1081137 0.0000000 -0.1434700 0.0000000 -0.5036799 0.0000000 -0.3112056 0.0000000 -0.3396035 17 Cl -1.1461249 -0.0497319 0.3094323 -0.0877575 -0.4960452 -0.0418644 0.2614080 -0.0748926 -0.6702675 18 Cl -1.1461249 -0.0497319 -0.3094323 -0.0877575 -0.4960452 0.0418644 -0.2614080 0.0748926 -0.6702675 19 Cl -1.1461249 0.0497319 0.3094323 0.0877575 -0.4960452 0.0418644 0.2614080 0.0748926 -0.6702675 20 Cl -1.1461249 0.0497319 -0.3094323 0.0877575 -0.4960452 -0.0418644 -0.2614080 -0.0748926 -0.6702675 21 Pd 0.9837912 -0.0280073 0.6308354 0.0462571 0.7527083 -0.8176677 0.3119317 -0.5692267 0.7087546 22 Pd 0.9837912 -0.0280073 -0.6308354 0.0462571 0.7527083 0.8176677 -0.3119317 0.5692267 0.7087546 23 Pd 0.9837912 0.0280073 0.6308354 -0.0462571 0.7527083 0.8176677 0.3119317 0.5692267 0.7087546 24 Pd 0.9837912 0.0280073 -0.6308354 -0.0462571 0.7527083 -0.8176677 -0.3119317 -0.5692267 0.7087546 25 Pd 0.9837912 -0.0280073 0.6308354 0.0462571 0.7527083 -0.8176677 0.3119317 -0.5692267 0.7087546 26 Pd 0.9837912 -0.0280073 -0.6308354 0.0462571 0.7527083 0.8176677 -0.3119317 0.5692267 0.7087546 27 Pd 0.9837912 0.0280073 0.6308354 -0.0462571 0.7527083 0.8176677 0.3119317 0.5692267 0.7087546 28 Pd 0.9837912 0.0280073 -0.6308354 -0.0462571 0.7527083 -0.8176677 -0.3119317 -0.5692267 0.7087546 29 Cs 1.5074081 0.0000000 -0.0607834 0.0000000 1.5048678 0.0000000 0.1178633 0.0000000 1.4039623 30 Cs 1.5074081 0.0000000 0.0607834 0.0000000 1.5048678 0.0000000 -0.1178633 0.0000000 1.4039623 31 Cs 1.5074081 0.0000000 -0.0607834 0.0000000 1.5048678 0.0000000 0.1178633 0.0000000 1.4039623 32 Cs 1.5074081 0.0000000 0.0607834 0.0000000 1.5048678 0.0000000 -0.1178633 0.0000000 1.4039623 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000005 (xzx) 0.00000005 (xzx) 0.00000005 (xxz) 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 ... [ 3 5 9 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.44, Number of G-points: 317, Lambda: 0.09 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/30) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 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 0.579 ( 0.000 0.000 0.000) 0.000 0.712 ( 0.000 0.000 0.000) 0.000 0.718 ( 0.000 0.000 0.000) 0.000 0.752 ( 0.000 0.000 0.000) 0.000 0.834 ( 0.000 0.000 0.000) 0.000 0.967 ( 0.000 0.000 0.000) 0.000 0.990 ( 0.000 0.000 0.000) 0.000 1.140 ( 0.000 0.000 0.000) 0.000 1.152 ( 0.000 0.000 0.000) 0.000 1.209 ( 0.000 0.000 0.000) 0.000 1.285 ( 0.000 0.000 0.000) 0.000 1.313 ( 0.000 0.000 0.000) 0.000 1.346 ( 0.000 0.000 0.000) 0.000 1.365 ( 0.000 0.000 0.000) 0.000 1.490 ( 0.000 0.000 0.000) 0.000 1.573 ( 0.000 0.000 0.000) 0.000 1.587 ( 0.000 0.000 0.000) 0.000 1.656 ( 0.000 0.000 0.000) 0.000 1.719 ( 0.000 0.000 0.000) 0.000 1.736 ( 0.000 0.000 0.000) 0.000 1.763 ( 0.000 0.000 0.000) 0.000 1.849 ( 0.000 0.000 0.000) 0.000 1.891 ( 0.000 0.000 0.000) 0.000 2.051 ( 0.000 0.000 0.000) 0.000 2.076 ( 0.000 0.000 0.000) 0.000 2.250 ( 0.000 0.000 0.000) 0.000 2.274 ( 0.000 0.000 0.000) 0.000 2.351 ( 0.000 0.000 0.000) 0.000 2.353 ( 0.000 0.000 0.000) 0.000 2.605 ( 0.000 0.000 0.000) 0.000 2.732 ( 0.000 0.000 0.000) 0.000 2.762 ( 0.000 0.000 0.000) 0.000 2.822 ( 0.000 0.000 0.000) 0.000 2.826 ( 0.000 0.000 0.000) 0.000 2.834 ( 0.000 0.000 0.000) 0.000 3.052 ( 0.000 0.000 0.000) 0.000 3.178 ( 0.000 0.000 0.000) 0.000 3.577 ( 0.000 0.000 0.000) 0.000 3.588 ( 0.000 0.000 0.000) 0.000 3.666 ( 0.000 0.000 0.000) 0.000 3.690 ( 0.000 0.000 0.000) 0.000 3.767 ( 0.000 0.000 0.000) 0.000 3.836 ( 0.000 0.000 0.000) 0.000 3.851 ( 0.000 0.000 0.000) 0.000 3.890 ( 0.000 0.000 0.000) 0.000 3.958 ( 0.000 0.000 0.000) 0.000 3.999 ( 0.000 0.000 0.000) 0.000 4.028 ( 0.000 0.000 0.000) 0.000 4.068 ( 0.000 0.000 0.000) 0.000 4.148 ( 0.000 0.000 0.000) 0.000 4.212 ( 0.000 0.000 0.000) 0.000 4.224 ( 0.000 0.000 0.000) 0.000 4.274 ( 0.000 0.000 0.000) 0.000 4.612 ( 0.000 0.000 0.000) 0.000 4.664 ( 0.000 0.000 0.000) 0.000 4.703 ( 0.000 0.000 0.000) 0.000 4.704 ( 0.000 0.000 0.000) 0.000 5.280 ( 0.000 0.000 0.000) 0.000 5.309 ( 0.000 0.000 0.000) 0.000 5.474 ( 0.000 0.000 0.000) 0.000 5.486 ( 0.000 0.000 0.000) 0.000 8.020 ( 0.000 0.000 0.000) 0.000 8.053 ( 0.000 0.000 0.000) 0.000 8.090 ( 0.000 0.000 0.000) 0.000 8.133 ( 0.000 0.000 0.000) 0.000 8.195 ( 0.000 0.000 0.000) 0.000 8.218 ( 0.000 0.000 0.000) 0.000 8.223 ( 0.000 0.000 0.000) 0.000 8.245 ( 0.000 0.000 0.000) 0.000 8.956 ( 0.000 0.000 0.000) 0.000 8.963 ( 0.000 0.000 0.000) 0.000 8.981 ( 0.000 0.000 0.000) 0.000 8.997 ( 0.000 0.000 0.000) 0.000 9.016 ( 0.000 0.000 0.000) 0.000 9.034 ( 0.000 0.000 0.000) 0.000 9.126 ( 0.000 0.000 0.000) 0.000 9.126 ( 0.000 0.000 0.000) 0.000 9.562 ( 0.000 0.000 0.000) 0.000 9.571 ( 0.000 0.000 0.000) 0.000 9.886 ( 0.000 0.000 0.000) 0.000 9.891 ( 0.000 0.000 0.000) 0.000 10.055 ( 0.000 0.000 0.000) 0.000 10.071 ( 0.000 0.000 0.000) 0.000 10.171 ( 0.000 0.000 0.000) 0.000 10.182 ( 0.000 0.000 0.000) 0.000 10.421 ( 0.000 0.000 0.000) 0.000 10.440 ( 0.000 0.000 0.000) 0.000 10.453 ( 0.000 0.000 0.000) 0.000 10.469 ( 0.000 0.000 0.000) 0.000 10.533 ( 0.000 0.000 0.000) 0.000 10.579 ( 0.000 0.000 0.000) 0.000 10.594 ( 0.000 0.000 0.000) 0.000 10.782 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/30) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.234 ( 10.135 0.000 0.000) 10.135 0.242 ( 11.176 0.000 0.000) 11.176 0.356 ( 8.105 0.000 0.000) 8.105 0.486 ( -11.394 0.000 0.000) 11.394 0.512 ( 0.838 0.000 0.000) 0.838 0.734 ( -9.460 0.000 0.000) 9.460 0.802 ( 5.756 0.000 0.000) 5.756 0.931 ( -5.037 0.000 0.000) 5.037 0.974 ( 10.277 0.000 0.000) 10.277 1.001 ( 0.859 0.000 0.000) 0.859 1.035 ( -3.718 0.000 0.000) 3.718 1.145 ( -2.594 0.000 0.000) 2.594 1.211 ( -0.088 0.000 0.000) 0.088 1.215 ( -3.071 0.000 0.000) 3.071 1.390 ( 2.553 0.000 0.000) 2.553 1.453 ( -2.174 0.000 0.000) 2.174 1.475 ( 6.166 0.000 0.000) 6.166 1.550 ( -1.245 0.000 0.000) 1.245 1.554 ( -1.239 0.000 0.000) 1.239 1.587 ( -3.503 0.000 0.000) 3.503 1.713 ( 2.353 0.000 0.000) 2.353 1.727 ( 0.655 0.000 0.000) 0.655 1.732 ( -0.142 0.000 0.000) 0.142 1.747 ( -1.091 0.000 0.000) 1.091 1.864 ( 1.492 0.000 0.000) 1.492 1.893 ( -0.477 0.000 0.000) 0.477 2.069 ( 1.327 0.000 0.000) 1.327 2.097 ( -1.070 0.000 0.000) 1.070 2.255 ( 0.768 0.000 0.000) 0.768 2.298 ( -3.181 0.000 0.000) 3.181 2.300 ( 1.971 0.000 0.000) 1.971 2.339 ( -1.313 0.000 0.000) 1.313 2.675 ( 4.954 0.000 0.000) 4.954 2.735 ( 0.382 0.000 0.000) 0.382 2.750 ( -0.890 0.000 0.000) 0.890 2.775 ( -3.727 0.000 0.000) 3.727 2.832 ( 0.207 0.000 0.000) 0.207 2.834 ( 0.023 0.000 0.000) 0.023 3.087 ( 2.939 0.000 0.000) 2.939 3.157 ( -2.911 0.000 0.000) 2.911 3.589 ( 0.063 0.000 0.000) 0.063 3.592 ( -0.208 0.000 0.000) 0.208 3.673 ( 0.506 0.000 0.000) 0.506 3.684 ( -0.453 0.000 0.000) 0.453 3.785 ( 1.653 0.000 0.000) 1.653 3.828 ( -1.906 0.000 0.000) 1.906 3.847 ( 0.923 0.000 0.000) 0.923 3.872 ( -1.270 0.000 0.000) 1.270 3.978 ( 1.579 0.000 0.000) 1.579 4.013 ( -1.325 0.000 0.000) 1.325 4.020 ( 1.581 0.000 0.000) 1.581 4.053 ( -1.276 0.000 0.000) 1.276 4.168 ( 1.511 0.000 0.000) 1.511 4.199 ( -1.136 0.000 0.000) 1.136 4.244 ( 0.821 0.000 0.000) 0.821 4.264 ( -0.833 0.000 0.000) 0.833 4.626 ( 1.107 0.000 0.000) 1.107 4.652 ( -1.075 0.000 0.000) 1.075 4.703 ( 0.018 0.000 0.000) 0.018 4.704 ( -0.029 0.000 0.000) 0.029 5.298 ( 0.261 0.000 0.000) 0.261 5.305 ( -0.331 0.000 0.000) 0.331 5.477 ( 0.274 0.000 0.000) 0.274 5.483 ( -0.216 0.000 0.000) 0.216 8.028 ( 0.627 0.000 0.000) 0.627 8.044 ( -0.745 0.000 0.000) 0.745 8.100 ( 0.871 0.000 0.000) 0.871 8.122 ( -0.929 0.000 0.000) 0.929 8.201 ( 0.515 0.000 0.000) 0.515 8.213 ( -0.456 0.000 0.000) 0.456 8.228 ( 0.420 0.000 0.000) 0.420 8.239 ( -0.485 0.000 0.000) 0.485 8.952 ( -0.119 0.000 0.000) 0.119 8.956 ( -0.438 0.000 0.000) 0.438 8.984 ( 0.277 0.000 0.000) 0.277 8.992 ( -0.384 0.000 0.000) 0.384 9.027 ( 0.717 0.000 0.000) 0.717 9.037 ( -0.106 0.000 0.000) 0.106 9.127 ( 0.032 0.000 0.000) 0.032 9.127 ( 0.021 0.000 0.000) 0.021 9.564 ( 0.199 0.000 0.000) 0.199 9.569 ( -0.167 0.000 0.000) 0.167 9.888 ( 0.161 0.000 0.000) 0.161 9.893 ( -0.204 0.000 0.000) 0.204 10.059 ( 0.282 0.000 0.000) 0.282 10.066 ( -0.367 0.000 0.000) 0.367 10.176 ( 0.329 0.000 0.000) 0.329 10.181 ( -0.132 0.000 0.000) 0.132 10.416 ( 0.526 0.000 0.000) 0.526 10.438 ( -1.170 0.000 0.000) 1.170 10.492 ( 3.393 0.000 0.000) 3.393 10.544 ( 0.936 0.000 0.000) 0.936 10.563 ( -2.705 0.000 0.000) 2.705 10.567 ( -0.989 0.000 0.000) 0.989 10.755 ( 0.799 0.000 0.000) 0.799 10.774 ( -0.749 0.000 0.000) 0.749 ======================= Grid point 3 (3/30) ======================= q-point: ( 0.00 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.205 ( 0.000 10.365 0.000) 10.365 0.208 ( 0.000 13.145 0.000) 13.145 0.437 ( 0.000 20.343 0.000) 20.343 0.625 ( 0.000 4.927 0.000) 4.927 0.695 ( 0.000 -1.042 0.000) 1.042 0.753 ( 0.000 1.509 0.000) 1.509 0.785 ( 0.000 5.887 0.000) 5.887 0.854 ( 0.000 -0.569 0.000) 0.569 0.982 ( 0.000 -0.721 0.000) 0.721 0.983 ( 0.000 1.720 0.000) 1.720 1.126 ( 0.000 -1.162 0.000) 1.162 1.204 ( 0.000 2.944 0.000) 2.944 1.215 ( 0.000 1.941 0.000) 1.941 1.273 ( 0.000 -7.142 0.000) 7.142 1.280 ( 0.000 -5.181 0.000) 5.181 1.286 ( 0.000 -4.985 0.000) 4.985 1.348 ( 0.000 -2.600 0.000) 2.600 1.350 ( 0.000 -8.342 0.000) 8.342 1.402 ( 0.000 -11.602 0.000) 11.602 1.513 ( 0.000 -4.057 0.000) 4.057 1.677 ( 0.000 -1.944 0.000) 1.944 1.746 ( 0.000 -4.152 0.000) 4.152 1.787 ( 0.000 -10.774 0.000) 10.774 1.839 ( 0.000 -5.673 0.000) 5.673 1.895 ( 0.000 11.617 0.000) 11.617 1.898 ( 0.000 -1.583 0.000) 1.583 1.900 ( 0.000 7.996 0.000) 7.996 1.979 ( 0.000 -2.176 0.000) 2.176 2.249 ( 0.000 -0.317 0.000) 0.317 2.297 ( 0.000 -5.248 0.000) 5.248 2.420 ( 0.000 6.203 0.000) 6.203 2.445 ( 0.000 5.025 0.000) 5.025 2.677 ( 0.000 6.277 0.000) 6.277 2.806 ( 0.000 6.867 0.000) 6.867 2.817 ( 0.000 1.508 0.000) 1.508 2.833 ( 0.000 0.811 0.000) 0.811 2.840 ( 0.000 6.848 0.000) 6.848 2.940 ( 0.000 3.850 0.000) 3.850 3.062 ( 0.000 0.783 0.000) 0.783 3.190 ( 0.000 1.053 0.000) 1.053 3.450 ( 0.000 -9.103 0.000) 9.103 3.464 ( 0.000 -9.252 0.000) 9.252 3.584 ( 0.000 -7.585 0.000) 7.585 3.602 ( 0.000 -7.949 0.000) 7.949 3.847 ( 0.000 1.976 0.000) 1.976 3.877 ( 0.000 6.298 0.000) 6.298 3.888 ( 0.000 2.012 0.000) 2.012 3.974 ( 0.000 7.027 0.000) 7.027 3.980 ( 0.000 -1.704 0.000) 1.704 3.985 ( 0.000 1.353 0.000) 1.353 4.039 ( 0.000 -2.228 0.000) 2.228 4.052 ( 0.000 1.600 0.000) 1.600 4.182 ( 0.000 2.614 0.000) 2.614 4.235 ( 0.000 1.292 0.000) 1.292 4.253 ( 0.000 -1.885 0.000) 1.885 4.272 ( 0.000 1.713 0.000) 1.713 4.605 ( 0.000 -0.623 0.000) 0.623 4.660 ( 0.000 -0.331 0.000) 0.331 4.681 ( 0.000 -2.157 0.000) 2.157 4.697 ( 0.000 -0.809 0.000) 0.809 5.302 ( 0.000 2.184 0.000) 2.184 5.323 ( 0.000 1.431 0.000) 1.431 5.456 ( 0.000 -1.799 0.000) 1.799 5.467 ( 0.000 -1.920 0.000) 1.920 8.016 ( 0.000 -0.303 0.000) 0.303 8.048 ( 0.000 -0.377 0.000) 0.377 8.064 ( 0.000 -2.022 0.000) 2.022 8.115 ( 0.000 -2.551 0.000) 2.551 8.221 ( 0.000 2.009 0.000) 2.009 8.238 ( 0.000 1.247 0.000) 1.247 8.251 ( 0.000 2.307 0.000) 2.307 8.261 ( 0.000 1.457 0.000) 1.457 8.955 ( 0.000 -0.034 0.000) 0.034 8.965 ( 0.000 0.177 0.000) 0.177 8.976 ( 0.000 -0.469 0.000) 0.469 8.991 ( 0.000 -0.505 0.000) 0.505 9.038 ( 0.000 2.140 0.000) 2.140 9.054 ( 0.000 1.940 0.000) 1.940 9.139 ( 0.000 0.926 0.000) 0.926 9.159 ( 0.000 -0.020 0.000) 0.020 9.557 ( 0.000 -0.104 0.000) 0.104 9.567 ( 0.000 -0.043 0.000) 0.043 9.804 ( 0.000 -6.832 0.000) 6.832 9.804 ( 0.000 -6.534 0.000) 6.534 10.115 ( 0.000 4.226 0.000) 4.226 10.141 ( 0.000 5.075 0.000) 5.075 10.196 ( 0.000 1.099 0.000) 1.099 10.293 ( 0.000 -0.280 0.000) 0.280 10.428 ( 0.000 -0.294 0.000) 0.294 10.433 ( 0.000 -0.522 0.000) 0.522 10.463 ( 0.000 0.952 0.000) 0.952 10.479 ( 0.000 0.900 0.000) 0.900 10.529 ( 0.000 -0.412 0.000) 0.412 10.545 ( 0.000 -1.960 0.000) 1.960 10.628 ( 0.000 2.147 0.000) 2.147 10.763 ( 0.000 -1.894 0.000) 1.894 ======================= Grid point 4 (4/30) ======================= q-point: ( 0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.308 ( 6.897 9.267 0.000) 11.552 0.348 ( 6.376 9.232 0.000) 11.220 0.532 ( -3.446 7.872 0.000) 8.593 0.554 ( 8.807 9.661 0.000) 13.073 0.582 ( -7.596 6.986 0.000) 10.320 0.766 ( -6.793 2.277 0.000) 7.164 0.789 ( 6.183 -0.187 0.000) 6.186 0.934 ( -4.228 1.403 0.000) 4.455 0.963 ( 2.035 0.228 0.000) 2.048 0.980 ( 0.101 -1.280 0.000) 1.284 1.091 ( 0.608 2.310 0.000) 2.389 1.135 ( 0.148 -1.576 0.000) 1.583 1.225 ( 0.102 1.591 0.000) 1.594 1.248 ( -1.886 -3.348 0.000) 3.843 1.286 ( 0.107 -11.921 0.000) 11.922 1.357 ( -4.237 3.171 0.000) 5.292 1.397 ( 1.585 -6.687 0.000) 6.873 1.398 ( -1.279 -9.861 0.000) 9.944 1.430 ( 5.100 -10.181 0.000) 11.386 1.450 ( 2.545 -6.987 0.000) 7.436 1.706 ( 1.211 -4.288 0.000) 4.456 1.729 ( -1.115 -4.009 0.000) 4.161 1.784 ( -0.046 -10.454 0.000) 10.454 1.802 ( -1.938 -7.574 0.000) 7.818 1.860 ( 0.010 8.825 0.000) 8.825 1.882 ( -1.402 7.735 0.000) 7.861 1.993 ( 3.183 1.579 0.000) 3.553 2.013 ( 1.222 -0.146 0.000) 1.230 2.260 ( 1.026 -1.994 0.000) 2.242 2.286 ( -1.003 -4.472 0.000) 4.583 2.414 ( -0.334 6.465 0.000) 6.473 2.421 ( -1.187 6.132 0.000) 6.246 2.741 ( 4.757 5.644 0.000) 7.382 2.810 ( 0.510 7.071 0.000) 7.089 2.820 ( -0.226 2.532 0.000) 2.542 2.825 ( -1.121 6.331 0.000) 6.429 2.832 ( -0.017 0.821 0.000) 0.821 2.864 ( -4.489 5.098 0.000) 6.792 3.099 ( 2.978 0.826 0.000) 3.091 3.166 ( -2.548 0.750 0.000) 2.656 3.455 ( 0.282 -9.499 0.000) 9.503 3.461 ( -0.274 -9.361 0.000) 9.365 3.588 ( 0.387 -7.696 0.000) 7.706 3.597 ( -0.419 -7.869 0.000) 7.880 3.859 ( 0.866 1.954 0.000) 2.138 3.879 ( -0.777 2.048 0.000) 2.190 3.897 ( 1.726 6.279 0.000) 6.512 3.944 ( -2.242 6.480 0.000) 6.857 4.000 ( 1.557 -0.799 0.000) 1.750 4.005 ( 1.593 0.889 0.000) 1.824 4.031 ( -0.967 -1.216 0.000) 1.554 4.038 ( -1.233 1.304 0.000) 1.795 4.194 ( 1.045 2.091 0.000) 2.338 4.220 ( -1.195 1.436 0.000) 1.869 4.251 ( -0.100 -1.033 0.000) 1.038 4.254 ( -0.549 1.230 0.000) 1.347 4.618 ( 1.175 -0.538 0.000) 1.292 4.646 ( -1.154 -0.397 0.000) 1.221 4.689 ( 0.395 -1.638 0.000) 1.685 4.695 ( -0.184 -0.990 0.000) 1.007 5.311 ( 0.476 1.636 0.000) 1.704 5.319 ( -0.319 1.502 0.000) 1.535 5.459 ( 0.247 -1.838 0.000) 1.855 5.464 ( -0.204 -1.895 0.000) 1.906 8.023 ( 0.593 -0.329 0.000) 0.678 8.039 ( -0.719 -0.373 0.000) 0.810 8.072 ( 0.703 -2.132 0.000) 2.245 8.092 ( -1.192 -2.117 0.000) 2.429 8.227 ( 0.540 1.975 0.000) 2.047 8.242 ( -0.720 2.106 0.000) 2.225 8.244 ( 0.512 1.315 0.000) 1.412 8.256 ( -0.502 1.419 0.000) 1.505 8.952 ( -0.051 0.076 0.000) 0.091 8.957 ( -0.471 0.174 0.000) 0.502 8.982 ( 0.418 -0.382 0.000) 0.566 8.989 ( -0.231 -0.427 0.000) 0.486 9.045 ( 0.486 1.907 0.000) 1.968 9.053 ( -0.187 1.813 0.000) 1.823 9.140 ( 0.091 0.940 0.000) 0.944 9.146 ( -0.514 0.962 0.000) 1.091 9.559 ( 0.173 -0.139 0.000) 0.222 9.563 ( -0.225 -0.112 0.000) 0.251 9.804 ( 0.018 -6.629 0.000) 6.629 9.805 ( 0.013 -6.831 0.000) 6.831 10.120 ( 0.477 4.372 0.000) 4.398 10.134 ( -0.629 4.782 0.000) 4.823 10.199 ( 0.316 1.418 0.000) 1.453 10.217 ( -1.844 2.606 0.000) 3.193 10.421 ( 0.687 0.538 0.000) 0.873 10.447 ( -1.273 0.863 0.000) 1.538 10.482 ( 2.708 -1.050 0.000) 2.904 10.529 ( -1.506 -1.875 0.000) 2.404 10.546 ( 1.974 0.308 0.000) 1.998 10.599 ( -2.409 1.820 0.000) 3.020 10.656 ( 6.454 -5.784 0.000) 8.667 10.741 ( -2.129 -2.895 0.000) 3.593 ======================= Grid point 6 (5/30) ======================= q-point: ( 0.00 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.391 ( 0.000 9.032 0.000) 9.032 0.487 ( 0.000 15.090 0.000) 15.090 0.544 ( 0.000 -6.161 0.000) 6.161 0.744 ( 0.000 -10.472 0.000) 10.472 0.765 ( 0.000 9.142 0.000) 9.142 0.838 ( 0.000 7.142 0.000) 7.142 0.858 ( 0.000 11.218 0.000) 11.218 0.915 ( 0.000 7.700 0.000) 7.700 0.956 ( 0.000 -0.972 0.000) 0.972 1.000 ( 0.000 -5.235 0.000) 5.235 1.088 ( 0.000 -10.290 0.000) 10.290 1.100 ( 0.000 -1.700 0.000) 1.700 1.118 ( 0.000 -9.489 0.000) 9.489 1.148 ( 0.000 4.734 0.000) 4.734 1.197 ( 0.000 -7.901 0.000) 7.901 1.224 ( 0.000 -2.955 0.000) 2.955 1.254 ( 0.000 -1.807 0.000) 1.807 1.350 ( 0.000 9.618 0.000) 9.618 1.429 ( 0.000 -16.462 0.000) 16.462 1.441 ( 0.000 11.430 0.000) 11.430 1.559 ( 0.000 5.765 0.000) 5.765 1.568 ( 0.000 -11.836 0.000) 11.836 1.670 ( 0.000 -11.341 0.000) 11.341 1.671 ( 0.000 -5.187 0.000) 5.187 1.980 ( 0.000 6.958 0.000) 6.958 1.992 ( 0.000 1.368 0.000) 1.368 1.993 ( 0.000 1.798 0.000) 1.798 2.080 ( 0.000 1.970 0.000) 1.970 2.218 ( 0.000 2.720 0.000) 2.720 2.318 ( 0.000 6.760 0.000) 6.760 2.381 ( 0.000 -8.282 0.000) 8.282 2.444 ( 0.000 -4.769 0.000) 4.769 2.803 ( 0.000 5.896 0.000) 5.896 2.863 ( 0.000 0.307 0.000) 0.307 2.910 ( 0.000 5.441 0.000) 5.441 2.942 ( 0.000 2.184 0.000) 2.184 2.955 ( 0.000 7.779 0.000) 7.779 3.057 ( 0.000 8.346 0.000) 8.346 3.062 ( 0.000 -2.107 0.000) 2.107 3.196 ( 0.000 -3.084 0.000) 3.084 3.313 ( 0.000 -1.640 0.000) 1.640 3.335 ( 0.000 -1.591 0.000) 1.591 3.416 ( 0.000 -8.942 0.000) 8.942 3.429 ( 0.000 -8.979 0.000) 8.979 3.887 ( 0.000 2.410 0.000) 2.410 3.934 ( 0.000 2.755 0.000) 2.755 3.936 ( 0.000 -2.561 0.000) 2.561 3.970 ( 0.000 2.929 0.000) 2.929 3.989 ( 0.000 -2.842 0.000) 2.842 3.998 ( 0.000 -0.281 0.000) 0.281 4.076 ( 0.000 2.614 0.000) 2.614 4.080 ( 0.000 1.124 0.000) 1.124 4.219 ( 0.000 0.805 0.000) 0.805 4.223 ( 0.000 -0.631 0.000) 0.631 4.272 ( 0.000 2.219 0.000) 2.219 4.296 ( 0.000 0.170 0.000) 0.170 4.601 ( 0.000 0.628 0.000) 0.628 4.633 ( 0.000 -2.457 0.000) 2.457 4.659 ( 0.000 0.404 0.000) 0.404 4.676 ( 0.000 -1.194 0.000) 1.194 5.355 ( 0.000 3.200 0.000) 3.200 5.361 ( 0.000 2.445 0.000) 2.445 5.411 ( 0.000 -2.645 0.000) 2.645 5.417 ( 0.000 -3.083 0.000) 3.083 8.015 ( 0.000 0.294 0.000) 0.294 8.030 ( 0.000 -1.322 0.000) 1.322 8.048 ( 0.000 0.553 0.000) 0.553 8.071 ( 0.000 -1.857 0.000) 1.857 8.253 ( 0.000 1.084 0.000) 1.084 8.258 ( 0.000 0.558 0.000) 0.558 8.285 ( 0.000 0.996 0.000) 0.996 8.286 ( 0.000 0.814 0.000) 0.814 8.957 ( 0.000 0.278 0.000) 0.278 8.965 ( 0.000 -0.544 0.000) 0.544 8.971 ( 0.000 0.408 0.000) 0.408 8.980 ( 0.000 -0.566 0.000) 0.566 9.091 ( 0.000 3.056 0.000) 3.056 9.102 ( 0.000 2.734 0.000) 2.734 9.138 ( 0.000 -1.421 0.000) 1.421 9.146 ( 0.000 -1.596 0.000) 1.596 9.582 ( 0.000 3.219 0.000) 3.219 9.588 ( 0.000 2.724 0.000) 2.724 9.675 ( 0.000 -6.053 0.000) 6.053 9.677 ( 0.000 -6.265 0.000) 6.265 10.182 ( 0.000 2.534 0.000) 2.534 10.208 ( 0.000 -0.183 0.000) 0.183 10.227 ( 0.000 3.666 0.000) 3.666 10.277 ( 0.000 -1.559 0.000) 1.559 10.423 ( 0.000 -0.177 0.000) 0.177 10.424 ( 0.000 -0.345 0.000) 0.345 10.485 ( 0.000 1.317 0.000) 1.317 10.499 ( 0.000 1.058 0.000) 1.058 10.512 ( 0.000 -1.525 0.000) 1.525 10.517 ( 0.000 -0.793 0.000) 0.793 10.671 ( 0.000 2.366 0.000) 2.366 10.719 ( 0.000 -2.518 0.000) 2.518 ======================= Grid point 7 (6/30) ======================= q-point: ( 0.33 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.519 ( 9.352 7.470 0.000) 11.969 0.546 ( 5.011 13.650 0.000) 14.540 0.630 ( 5.726 -2.622 0.000) 6.297 0.682 ( -4.994 9.283 0.000) 10.542 0.712 ( -7.336 6.949 0.000) 10.105 0.745 ( -1.632 -5.082 0.000) 5.337 0.868 ( -0.562 -2.661 0.000) 2.720 0.896 ( -5.055 -10.010 0.000) 11.214 0.959 ( 1.527 5.192 0.000) 5.412 0.992 ( 1.033 4.331 0.000) 4.453 1.088 ( -0.183 -4.245 0.000) 4.249 1.092 ( -0.598 -5.169 0.000) 5.203 1.161 ( 3.998 0.883 0.000) 4.095 1.188 ( 2.106 5.202 0.000) 5.612 1.236 ( 2.572 -5.979 0.000) 6.508 1.253 ( -1.497 -2.865 0.000) 3.233 1.263 ( -3.199 6.120 0.000) 6.906 1.274 ( 1.536 -5.446 0.000) 5.659 1.443 ( 1.305 -15.304 0.000) 15.360 1.492 ( -0.517 3.624 0.000) 3.661 1.508 ( -1.896 -8.963 0.000) 9.161 1.513 ( -1.679 7.865 0.000) 8.043 1.663 ( -0.025 -6.447 0.000) 6.447 1.678 ( -0.530 -8.359 0.000) 8.376 1.989 ( 0.129 3.447 0.000) 3.450 1.990 ( 0.298 5.671 0.000) 5.678 2.028 ( 2.308 -0.397 0.000) 2.342 2.070 ( -1.193 -0.118 0.000) 1.199 2.251 ( 2.476 4.636 0.000) 5.256 2.300 ( -1.686 6.260 0.000) 6.483 2.398 ( 1.285 -6.843 0.000) 6.962 2.427 ( -1.285 -4.961 0.000) 5.125 2.843 ( 3.183 4.388 0.000) 5.421 2.876 ( 1.065 1.569 0.000) 1.897 2.899 ( -1.001 4.069 0.000) 4.191 2.913 ( -2.535 2.439 0.000) 3.518 2.970 ( 1.474 8.649 0.000) 8.774 3.019 ( -2.754 9.332 0.000) 9.730 3.094 ( 2.751 -2.791 0.000) 3.919 3.162 ( -2.873 -3.381 0.000) 4.437 3.319 ( 0.486 -1.592 0.000) 1.665 3.330 ( -0.434 -1.573 0.000) 1.632 3.418 ( 0.270 -8.932 0.000) 8.936 3.426 ( -0.315 -8.959 0.000) 8.964 3.901 ( 1.055 2.414 0.000) 2.634 3.924 ( -0.891 2.641 0.000) 2.787 3.946 ( 1.071 -1.877 0.000) 2.161 3.974 ( -1.223 -2.385 0.000) 2.681 4.003 ( 2.395 2.145 0.000) 3.215 4.022 ( 1.904 0.083 0.000) 1.906 4.053 ( -1.920 2.362 0.000) 3.044 4.063 ( -1.544 0.762 0.000) 1.721 4.224 ( 0.753 1.030 0.000) 1.276 4.239 ( 1.261 -0.354 0.000) 1.310 4.251 ( -1.529 1.834 0.000) 2.387 4.273 ( -1.673 0.032 0.000) 1.673 4.618 ( 1.310 0.760 0.000) 1.514 4.646 ( -1.107 0.601 0.000) 1.260 4.648 ( 1.091 -2.207 0.000) 2.462 4.669 ( -0.667 -1.533 0.000) 1.672 5.357 ( 0.134 2.974 0.000) 2.977 5.360 ( -0.108 2.617 0.000) 2.619 5.413 ( 0.133 -2.765 0.000) 2.768 5.416 ( -0.107 -2.981 0.000) 2.983 8.022 ( 0.584 0.304 0.000) 0.658 8.037 ( 0.635 -1.353 0.000) 1.495 8.038 ( -0.780 0.414 0.000) 0.883 8.056 ( -1.037 -1.515 0.000) 1.836 8.259 ( 0.549 1.101 0.000) 1.231 8.264 ( 0.557 0.542 0.000) 0.777 8.274 ( -0.787 1.080 0.000) 1.336 8.278 ( -0.647 0.649 0.000) 0.916 8.958 ( 0.136 0.493 0.000) 0.511 8.964 ( -0.428 0.555 0.000) 0.701 8.970 ( 0.343 -0.729 0.000) 0.805 8.977 ( -0.274 -0.746 0.000) 0.795 9.094 ( 0.276 2.924 0.000) 2.937 9.100 ( -0.172 2.756 0.000) 2.762 9.140 ( 0.122 -1.346 0.000) 1.352 9.143 ( -0.186 -1.369 0.000) 1.382 9.583 ( 0.078 3.119 0.000) 3.120 9.586 ( -0.172 2.901 0.000) 2.906 9.675 ( 0.034 -6.156 0.000) 6.156 9.676 ( -0.049 -6.244 0.000) 6.245 10.190 ( 0.698 2.600 0.000) 2.692 10.211 ( -1.154 3.005 0.000) 3.219 10.215 ( 0.711 -0.076 0.000) 0.715 10.242 ( -1.828 -0.149 0.000) 1.834 10.435 ( 1.297 0.933 0.000) 1.598 10.457 ( 1.983 -1.326 0.000) 2.386 10.468 ( -1.413 1.305 0.000) 1.924 10.496 ( -1.412 -1.556 0.000) 2.101 10.557 ( 3.663 0.921 0.000) 3.777 10.585 ( 5.417 -2.162 0.000) 5.832 10.637 ( -3.032 2.135 0.000) 3.708 10.683 ( -3.225 -2.801 0.000) 4.272 ======================= Grid point 15 (7/30) ======================= q-point: ( 0.00 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.230 ( 0.000 0.000 9.583) 9.583 0.235 ( 0.000 0.000 10.229) 10.229 0.380 ( 0.000 0.000 16.779) 16.779 0.631 ( 0.000 0.000 4.782) 4.782 0.716 ( 0.000 0.000 0.515) 0.515 0.717 ( 0.000 0.000 0.439) 0.439 0.743 ( 0.000 0.000 -0.710) 0.710 0.877 ( 0.000 0.000 3.308) 3.308 0.962 ( 0.000 0.000 -0.687) 0.687 1.001 ( 0.000 0.000 0.011) 0.011 1.153 ( 0.000 0.000 1.349) 1.349 1.188 ( 0.000 0.000 -2.000) 2.000 1.229 ( 0.000 0.000 5.231) 5.231 1.235 ( 0.000 0.000 -4.070) 4.070 1.247 ( 0.000 0.000 -3.668) 3.668 1.371 ( 0.000 0.000 0.545) 0.545 1.381 ( 0.000 0.000 0.575) 0.575 1.554 ( 0.000 0.000 -0.688) 0.688 1.565 ( 0.000 0.000 -0.419) 0.419 1.606 ( 0.000 0.000 -1.493) 1.493 1.664 ( 0.000 0.000 -1.112) 1.112 1.729 ( 0.000 0.000 0.837) 0.837 1.751 ( 0.000 0.000 -0.892) 0.892 1.814 ( 0.000 0.000 -1.736) 1.736 1.856 ( 0.000 0.000 8.675) 8.675 1.919 ( 0.000 0.000 2.416) 2.416 2.012 ( 0.000 0.000 -3.610) 3.610 2.049 ( 0.000 0.000 -2.443) 2.443 2.243 ( 0.000 0.000 -0.791) 0.791 2.320 ( 0.000 0.000 4.006) 4.006 2.345 ( 0.000 0.000 -0.574) 0.574 2.393 ( 0.000 0.000 3.384) 3.384 2.593 ( 0.000 0.000 -0.827) 0.827 2.707 ( 0.000 0.000 -6.518) 6.518 2.751 ( 0.000 0.000 1.777) 1.777 2.778 ( 0.000 0.000 1.369) 1.369 2.824 ( 0.000 0.000 0.011) 0.011 2.907 ( 0.000 0.000 2.254) 2.254 3.138 ( 0.000 0.000 -1.443) 1.443 3.162 ( 0.000 0.000 -1.458) 1.458 3.573 ( 0.000 0.000 -0.407) 0.407 3.605 ( 0.000 0.000 -0.992) 0.992 3.678 ( 0.000 0.000 0.867) 0.867 3.695 ( 0.000 0.000 0.458) 0.458 3.768 ( 0.000 0.000 -0.013) 0.013 3.795 ( 0.000 0.000 -3.015) 3.015 3.810 ( 0.000 0.000 -3.416) 3.416 3.876 ( 0.000 0.000 -0.402) 0.402 3.955 ( 0.000 0.000 -3.811) 3.811 4.000 ( 0.000 0.000 -5.239) 5.239 4.007 ( 0.000 0.000 3.210) 3.210 4.066 ( 0.000 0.000 2.929) 2.929 4.150 ( 0.000 0.000 0.138) 0.138 4.210 ( 0.000 0.000 -0.219) 0.219 4.264 ( 0.000 0.000 2.728) 2.728 4.324 ( 0.000 0.000 1.626) 1.626 4.611 ( 0.000 0.000 -0.124) 0.124 4.661 ( 0.000 0.000 -0.318) 0.318 4.705 ( 0.000 0.000 0.192) 0.192 4.709 ( 0.000 0.000 0.446) 0.446 5.281 ( 0.000 0.000 0.161) 0.161 5.310 ( 0.000 0.000 -0.049) 0.049 5.473 ( 0.000 0.000 -0.109) 0.109 5.484 ( 0.000 0.000 -0.171) 0.171 8.025 ( 0.000 0.000 0.345) 0.345 8.056 ( 0.000 0.000 0.201) 0.201 8.093 ( 0.000 0.000 0.266) 0.266 8.134 ( 0.000 0.000 0.079) 0.079 8.189 ( 0.000 0.000 -0.456) 0.456 8.221 ( 0.000 0.000 -0.196) 0.196 8.222 ( 0.000 0.000 0.371) 0.371 8.242 ( 0.000 0.000 -0.240) 0.240 8.956 ( 0.000 0.000 0.034) 0.034 8.964 ( 0.000 0.000 0.032) 0.032 8.977 ( 0.000 0.000 -0.312) 0.312 8.992 ( 0.000 0.000 -0.422) 0.422 9.019 ( 0.000 0.000 0.106) 0.106 9.033 ( 0.000 0.000 -0.105) 0.105 9.133 ( 0.000 0.000 0.567) 0.567 9.134 ( 0.000 0.000 0.668) 0.668 9.560 ( 0.000 0.000 -0.182) 0.182 9.570 ( 0.000 0.000 -0.077) 0.077 9.899 ( 0.000 0.000 0.705) 0.705 9.979 ( 0.000 0.000 -0.487) 0.487 10.057 ( 0.000 0.000 0.095) 0.095 10.070 ( 0.000 0.000 -0.058) 0.058 10.171 ( 0.000 0.000 -0.016) 0.016 10.181 ( 0.000 0.000 -0.127) 0.127 10.421 ( 0.000 0.000 0.000) 0.000 10.438 ( 0.000 0.000 -0.147) 0.147 10.455 ( 0.000 0.000 0.231) 0.231 10.469 ( 0.000 0.000 0.021) 0.021 10.530 ( 0.000 0.000 -0.224) 0.224 10.573 ( 0.000 0.000 -0.471) 0.471 10.590 ( 0.000 0.000 -0.435) 0.435 10.814 ( 0.000 0.000 -2.436) 2.436 ======================= Grid point 16 (8/30) ======================= q-point: ( 0.33 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.225 ( 6.917 0.000 5.027) 8.551 0.332 ( 7.836 0.000 6.779) 10.362 0.426 ( -7.959 0.000 2.238) 8.267 0.523 ( -9.335 0.000 3.400) 9.935 0.638 ( 9.463 0.000 11.199) 14.662 0.809 ( 1.072 0.000 4.487) 4.614 0.832 ( -0.945 0.000 4.031) 4.140 0.929 ( -3.663 0.000 0.571) 3.707 0.930 ( 8.532 0.000 -3.410) 9.188 1.026 ( 2.240 0.000 1.745) 2.839 1.091 ( -5.985 0.000 -4.447) 7.456 1.106 ( -5.628 0.000 4.755) 7.368 1.209 ( 2.330 0.000 1.240) 2.639 1.244 ( -0.478 0.000 0.509) 0.698 1.361 ( 5.022 0.000 -4.507) 6.748 1.412 ( 1.960 0.000 -1.922) 2.746 1.447 ( 3.014 0.000 -2.908) 4.188 1.513 ( -5.298 0.000 -2.538) 5.875 1.533 ( -0.550 0.000 -1.128) 1.255 1.553 ( -1.663 0.000 -0.359) 1.701 1.722 ( 0.031 0.000 0.410) 0.411 1.727 ( 4.180 0.000 0.143) 4.182 1.738 ( -1.222 0.000 -0.403) 1.287 1.792 ( -2.325 0.000 3.050) 3.835 1.840 ( 1.801 0.000 0.837) 1.985 1.912 ( -2.810 0.000 1.500) 3.185 2.036 ( 1.610 0.000 -3.112) 3.504 2.059 ( -0.193 0.000 -3.056) 3.062 2.257 ( 1.954 0.000 0.421) 1.999 2.314 ( -2.536 0.000 1.197) 2.804 2.352 ( 1.910 0.000 3.942) 4.380 2.383 ( -0.907 0.000 3.677) 3.787 2.640 ( 3.229 0.000 -2.788) 4.267 2.694 ( -1.421 0.000 -5.467) 5.649 2.753 ( 0.292 0.000 1.674) 1.699 2.766 ( -0.792 0.000 1.489) 1.687 2.839 ( 1.373 0.000 0.513) 1.466 2.880 ( -2.085 0.000 1.761) 2.729 3.110 ( 0.396 0.000 0.533) 0.664 3.147 ( -2.021 0.000 -1.052) 2.278 3.578 ( 0.373 0.000 -0.589) 0.697 3.590 ( -0.770 0.000 -0.491) 0.913 3.682 ( 0.404 0.000 0.752) 0.854 3.691 ( -0.359 0.000 0.567) 0.671 3.783 ( 1.068 0.000 -1.001) 1.464 3.801 ( -0.308 0.000 -2.972) 2.988 3.809 ( 0.941 0.000 -2.150) 2.347 3.849 ( -2.076 0.000 -0.491) 2.133 3.963 ( 1.021 0.000 -4.379) 4.496 3.989 ( -1.010 0.000 -5.064) 5.164 4.023 ( 1.321 0.000 3.115) 3.383 4.053 ( -1.172 0.000 2.985) 3.207 4.168 ( 1.384 0.000 -0.044) 1.385 4.197 ( -1.110 0.000 -0.201) 1.128 4.280 ( 1.049 0.000 2.543) 2.751 4.304 ( -1.206 0.000 2.494) 2.771 4.625 ( 1.144 0.000 -0.115) 1.150 4.651 ( -1.008 0.000 -0.198) 1.027 4.706 ( 0.085 0.000 0.264) 0.277 4.708 ( -0.086 0.000 0.391) 0.400 5.293 ( 0.626 0.000 -0.187) 0.654 5.305 ( -0.432 0.000 -0.051) 0.435 5.476 ( 0.255 0.000 -0.124) 0.283 5.481 ( -0.199 0.000 -0.155) 0.252 8.031 ( 0.589 0.000 0.287) 0.655 8.047 ( -0.731 0.000 0.227) 0.765 8.103 ( 0.834 0.000 0.226) 0.864 8.123 ( -0.884 0.000 0.135) 0.894 8.198 ( 0.655 0.000 -0.268) 0.708 8.213 ( -0.644 0.000 0.159) 0.664 8.226 ( 0.410 0.000 -0.211) 0.461 8.236 ( -0.477 0.000 -0.231) 0.530 8.953 ( -0.078 0.000 0.092) 0.121 8.957 ( -0.408 0.000 0.110) 0.423 8.980 ( 0.260 0.000 -0.327) 0.418 8.987 ( -0.349 0.000 -0.380) 0.516 9.027 ( 0.573 0.000 -0.027) 0.573 9.035 ( -0.055 0.000 -0.172) 0.180 9.133 ( 0.040 0.000 0.581) 0.582 9.134 ( -0.003 0.000 0.629) 0.629 9.562 ( 0.191 0.000 -0.187) 0.267 9.567 ( -0.211 0.000 -0.138) 0.252 9.903 ( 0.410 0.000 1.000) 1.080 9.924 ( -1.877 0.000 1.817) 2.612 10.059 ( 0.252 0.000 0.065) 0.261 10.066 ( -0.327 0.000 -0.009) 0.327 10.175 ( 0.294 0.000 -0.065) 0.301 10.180 ( -0.118 0.000 -0.114) 0.164 10.417 ( 0.579 0.000 0.096) 0.586 10.440 ( -1.191 0.000 0.179) 1.204 10.490 ( 3.313 0.000 -0.239) 3.322 10.528 ( 1.320 0.000 -1.311) 1.860 10.556 ( -1.024 0.000 -0.846) 1.328 10.559 ( -2.654 0.000 -0.380) 2.681 10.651 ( 7.170 0.000 -4.358) 8.390 10.766 ( -3.828 0.000 -2.406) 4.521 ======================= Grid point 18 (9/30) ======================= q-point: ( 0.00 0.20 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.259 ( 0.000 6.455 6.375) 9.073 0.302 ( 0.000 6.012 7.122) 9.320 0.562 ( 0.000 12.948 7.473) 14.950 0.674 ( 0.000 4.503 4.221) 6.172 0.708 ( 0.000 0.162 1.240) 1.251 0.779 ( 0.000 3.564 1.458) 3.851 0.810 ( 0.000 7.522 3.289) 8.209 0.857 ( 0.000 -2.642 0.822) 2.767 0.961 ( 0.000 0.492 -1.306) 1.395 0.989 ( 0.000 0.203 0.115) 0.233 1.141 ( 0.000 -1.299 1.056) 1.674 1.198 ( 0.000 -3.933 -3.608) 5.338 1.203 ( 0.000 1.988 -1.168) 2.306 1.216 ( 0.000 2.511 0.685) 2.603 1.292 ( 0.000 -7.305 0.674) 7.336 1.327 ( 0.000 -4.598 1.132) 4.736 1.382 ( 0.000 1.010 2.549) 2.742 1.399 ( 0.000 -11.026 -0.242) 11.028 1.409 ( 0.000 -10.108 2.591) 10.435 1.452 ( 0.000 -2.287 -0.566) 2.356 1.687 ( 0.000 -1.660 -0.552) 1.750 1.764 ( 0.000 -7.992 -0.526) 8.010 1.770 ( 0.000 -5.154 -1.317) 5.319 1.815 ( 0.000 -10.986 -0.811) 11.016 1.893 ( 0.000 7.171 0.034) 7.171 1.894 ( 0.000 7.828 -0.118) 7.829 1.939 ( 0.000 1.275 2.566) 2.866 2.007 ( 0.000 2.203 2.699) 3.484 2.254 ( 0.000 -1.431 0.018) 1.431 2.324 ( 0.000 -5.514 2.372) 6.003 2.419 ( 0.000 5.233 0.378) 5.246 2.433 ( 0.000 3.665 -1.380) 3.916 2.647 ( 0.000 4.845 -2.192) 5.318 2.754 ( 0.000 4.599 -4.972) 6.773 2.813 ( 0.000 5.429 0.784) 5.485 2.842 ( 0.000 3.651 1.542) 3.963 2.849 ( 0.000 6.446 0.348) 6.455 2.936 ( 0.000 2.323 0.249) 2.337 3.107 ( 0.000 -1.068 1.466) 1.814 3.179 ( 0.000 1.510 -1.016) 1.820 3.446 ( 0.000 -9.113 -0.277) 9.117 3.471 ( 0.000 -9.495 0.149) 9.497 3.592 ( 0.000 -7.413 0.893) 7.466 3.612 ( 0.000 -7.546 0.852) 7.594 3.807 ( 0.000 1.477 -3.315) 3.629 3.835 ( 0.000 1.769 -3.809) 4.200 3.871 ( 0.000 5.741 -0.592) 5.772 3.926 ( 0.000 -1.325 -3.606) 3.842 3.985 ( 0.000 6.805 -0.131) 6.806 3.988 ( 0.000 -0.567 -4.018) 4.057 4.026 ( 0.000 1.186 2.772) 3.016 4.085 ( 0.000 1.309 2.448) 2.776 4.179 ( 0.000 2.500 -0.050) 2.500 4.249 ( 0.000 2.666 -1.040) 2.861 4.268 ( 0.000 0.506 2.285) 2.340 4.289 ( 0.000 -2.816 2.021) 3.466 4.605 ( 0.000 -0.460 0.054) 0.463 4.657 ( 0.000 -0.415 -0.233) 0.476 4.685 ( 0.000 -1.777 0.402) 1.822 4.704 ( 0.000 -0.685 0.573) 0.893 5.303 ( 0.000 2.148 0.131) 2.152 5.323 ( 0.000 1.398 -0.020) 1.398 5.455 ( 0.000 -1.752 -0.064) 1.753 5.465 ( 0.000 -1.883 -0.139) 1.888 8.020 ( 0.000 -0.355 0.307) 0.469 8.050 ( 0.000 -0.439 0.148) 0.463 8.066 ( 0.000 -2.004 0.236) 2.018 8.110 ( 0.000 -2.086 -0.152) 2.091 8.217 ( 0.000 2.147 -0.307) 2.169 8.238 ( 0.000 1.340 -0.107) 1.344 8.253 ( 0.000 2.234 0.171) 2.241 8.260 ( 0.000 1.549 -0.141) 1.555 8.955 ( 0.000 -0.043 0.020) 0.047 8.965 ( 0.000 0.076 -0.041) 0.086 8.975 ( 0.000 -0.261 -0.078) 0.273 8.988 ( 0.000 -0.371 -0.244) 0.444 9.038 ( 0.000 2.037 0.009) 2.037 9.052 ( 0.000 1.901 -0.198) 1.911 9.146 ( 0.000 0.789 0.541) 0.957 9.154 ( 0.000 0.887 -0.091) 0.891 9.555 ( 0.000 0.017 -0.093) 0.095 9.560 ( 0.000 -0.233 -0.260) 0.349 9.810 ( 0.000 -6.949 0.603) 6.975 9.838 ( 0.000 -8.516 1.629) 8.671 10.118 ( 0.000 3.827 0.234) 3.834 10.138 ( 0.000 4.789 -0.274) 4.797 10.194 ( 0.000 1.069 -0.179) 1.084 10.238 ( 0.000 2.701 -2.921) 3.978 10.423 ( 0.000 0.056 -0.158) 0.168 10.433 ( 0.000 -0.457 -0.054) 0.460 10.464 ( 0.000 0.861 0.152) 0.874 10.478 ( 0.000 0.802 -0.097) 0.808 10.526 ( 0.000 -0.426 -0.232) 0.485 10.542 ( 0.000 -1.827 -0.261) 1.846 10.622 ( 0.000 2.097 -0.578) 2.176 10.769 ( 0.000 -3.123 -0.760) 3.214 ======================= Grid point 19 (10/30) ======================= q-point: ( 0.33 0.20 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.286 ( 6.696 8.022 1.460) 10.551 0.406 ( 1.614 8.357 3.587) 9.237 0.542 ( -3.735 6.806 1.721) 7.952 0.593 ( -3.350 6.457 3.030) 7.880 0.707 ( 3.441 4.948 8.653) 10.545 0.810 ( 0.712 -1.207 1.938) 2.391 0.819 ( 1.085 1.637 4.605) 5.007 0.938 ( -3.675 1.452 0.168) 3.955 0.945 ( 5.394 1.452 -0.353) 5.597 1.013 ( 0.282 -0.590 1.483) 1.621 1.093 ( -1.836 1.406 0.217) 2.323 1.143 ( -2.096 1.230 0.272) 2.445 1.234 ( 1.684 0.589 0.458) 1.842 1.240 ( 2.471 -5.740 -1.925) 6.539 1.284 ( -2.329 -7.618 1.684) 8.142 1.324 ( -3.444 -2.599 -3.708) 5.689 1.390 ( 2.750 -4.147 -0.325) 4.987 1.413 ( 1.290 -8.398 1.493) 8.626 1.423 ( 0.796 -2.870 -0.029) 2.978 1.445 ( -0.571 -6.684 0.669) 6.741 1.714 ( 1.164 -4.369 0.058) 4.522 1.731 ( -1.161 -6.124 0.004) 6.233 1.767 ( 0.217 -5.588 -1.454) 5.778 1.795 ( -1.736 -9.033 -0.617) 9.219 1.883 ( 0.051 7.910 1.885) 8.131 1.901 ( -1.111 7.647 1.801) 7.935 1.959 ( 3.157 0.590 -1.866) 3.714 2.014 ( -1.074 1.543 -0.167) 1.888 2.274 ( 1.840 -2.692 0.876) 3.377 2.313 ( -1.221 -4.739 2.218) 5.373 2.414 ( 0.254 4.866 0.523) 4.901 2.429 ( -0.736 4.133 0.411) 4.218 2.689 ( 2.965 4.566 -3.583) 6.518 2.740 ( -1.440 4.537 -4.788) 6.752 2.819 ( 0.573 6.282 0.850) 6.365 2.836 ( -0.728 6.557 0.622) 6.626 2.858 ( 1.239 2.908 1.512) 3.504 2.903 ( -2.532 2.105 1.306) 3.542 3.114 ( 1.447 0.568 0.784) 1.741 3.159 ( -1.950 1.135 -0.671) 2.354 3.451 ( 0.395 -9.188 -0.247) 9.200 3.462 ( -0.591 -9.226 -0.008) 9.245 3.598 ( 0.447 -7.492 0.924) 7.562 3.608 ( -0.387 -7.562 0.890) 7.624 3.816 ( 0.672 1.636 -3.463) 3.889 3.830 ( -0.494 1.813 -3.693) 4.144 3.889 ( 1.470 4.992 -0.975) 5.294 3.922 ( -0.977 1.804 -2.733) 3.417 3.969 ( 0.073 2.717 -1.949) 3.345 3.986 ( -0.762 1.632 -3.029) 3.524 4.042 ( 1.332 1.260 2.669) 3.238 4.072 ( -1.129 1.345 2.535) 3.084 4.194 ( 1.217 2.191 -0.065) 2.507 4.225 ( -1.536 2.239 -0.193) 2.722 4.275 ( 0.313 -0.346 1.993) 2.047 4.282 ( -0.396 -1.761 2.164) 2.818 4.619 ( 1.197 -0.394 0.065) 1.262 4.647 ( -1.050 -0.278 -0.020) 1.087 4.691 ( 0.450 -1.568 0.270) 1.653 4.700 ( -0.318 -0.920 0.459) 1.076 5.310 ( 0.460 1.795 0.001) 1.853 5.319 ( -0.331 1.521 -0.014) 1.557 5.458 ( 0.228 -1.805 -0.087) 1.822 5.463 ( -0.190 -1.861 -0.123) 1.874 8.026 ( 0.566 -0.354 0.260) 0.717 8.041 ( -0.696 -0.401 0.201) 0.828 8.075 ( 0.728 -2.117 0.242) 2.252 8.095 ( -1.044 -2.112 0.195) 2.364 8.225 ( 0.642 2.024 -0.181) 2.131 8.240 ( -0.387 1.796 -0.060) 1.838 8.245 ( 0.030 1.739 0.001) 1.739 8.255 ( -0.472 1.548 -0.114) 1.623 8.953 ( -0.008 0.058 0.072) 0.093 8.958 ( -0.437 0.149 0.093) 0.471 8.979 ( 0.340 -0.258 -0.208) 0.474 8.986 ( -0.223 -0.286 -0.278) 0.457 9.044 ( 0.420 1.863 -0.078) 1.911 9.051 ( -0.158 1.791 -0.175) 1.806 9.146 ( 0.042 0.807 0.494) 0.948 9.149 ( -0.244 0.894 0.317) 0.980 9.557 ( 0.119 -0.058 -0.131) 0.186 9.559 ( -0.092 -0.186 -0.210) 0.296 9.814 ( 0.316 -6.972 0.792) 7.024 9.825 ( -0.720 -7.406 1.325) 7.558 10.122 ( 0.338 4.156 0.098) 4.171 10.132 ( -0.495 4.573 -0.151) 4.603 10.196 ( 0.231 1.311 -0.253) 1.355 10.208 ( -1.086 2.277 -0.715) 2.622 10.422 ( 0.732 0.492 0.057) 0.884 10.448 ( -1.271 0.777 0.108) 1.494 10.477 ( 2.587 -1.146 -0.420) 2.860 10.523 ( -1.429 -1.738 -0.496) 2.304 10.536 ( 2.258 0.622 -0.842) 2.489 10.591 ( -1.831 1.601 -0.784) 2.555 10.620 ( 6.066 -2.302 -2.035) 6.799 10.730 ( -3.520 -2.895 -1.469) 4.789 ======================= Grid point 21 (11/30) ======================= q-point: ( 0.00 0.40 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.428 ( 0.000 6.364 3.146) 7.099 0.449 ( 0.000 9.025 -1.079) 9.089 0.614 ( 0.000 -1.019 4.811) 4.918 0.742 ( 0.000 -8.193 0.252) 8.197 0.800 ( 0.000 6.721 2.703) 7.244 0.844 ( 0.000 6.353 -0.806) 6.404 0.877 ( 0.000 6.232 3.322) 7.062 0.951 ( 0.000 4.492 1.117) 4.629 0.995 ( 0.000 2.946 0.554) 2.997 1.002 ( 0.000 1.464 3.959) 4.221 1.077 ( 0.000 -7.637 -0.757) 7.675 1.120 ( 0.000 -1.397 1.147) 1.808 1.138 ( 0.000 -6.838 0.547) 6.860 1.185 ( 0.000 -7.494 -0.337) 7.501 1.216 ( 0.000 -1.066 3.821) 3.967 1.238 ( 0.000 -3.451 0.720) 3.525 1.252 ( 0.000 0.600 2.518) 2.588 1.335 ( 0.000 6.235 -0.840) 6.292 1.413 ( 0.000 7.632 -1.607) 7.800 1.462 ( 0.000 -13.983 3.045) 14.310 1.551 ( 0.000 -10.398 -1.113) 10.457 1.587 ( 0.000 7.539 1.368) 7.662 1.618 ( 0.000 -10.223 -1.940) 10.405 1.715 ( 0.000 -4.853 1.049) 4.965 1.990 ( 0.000 5.219 1.488) 5.427 2.009 ( 0.000 1.999 1.409) 2.446 2.021 ( 0.000 3.380 2.222) 4.046 2.088 ( 0.000 2.296 0.766) 2.421 2.231 ( 0.000 0.312 1.323) 1.359 2.287 ( 0.000 4.494 -2.816) 5.303 2.377 ( 0.000 -6.940 -0.340) 6.948 2.414 ( 0.000 -4.886 -2.768) 5.615 2.772 ( 0.000 6.934 -2.144) 7.258 2.844 ( 0.000 1.655 -1.669) 2.351 2.918 ( 0.000 2.905 0.233) 2.914 2.922 ( 0.000 0.846 -1.383) 1.621 2.962 ( 0.000 8.370 0.589) 8.390 3.038 ( 0.000 8.538 -1.350) 8.644 3.089 ( 0.000 -2.996 1.582) 3.388 3.186 ( 0.000 -3.896 -0.868) 3.991 3.319 ( 0.000 -0.256 0.628) 0.679 3.347 ( 0.000 -0.832 1.003) 1.303 3.430 ( 0.000 -8.677 1.259) 8.768 3.446 ( 0.000 -8.718 1.423) 8.834 3.842 ( 0.000 2.160 -3.628) 4.222 3.872 ( 0.000 1.509 -4.232) 4.493 3.889 ( 0.000 -1.690 -3.803) 4.162 3.910 ( 0.000 -1.093 -4.101) 4.245 4.009 ( 0.000 2.091 0.700) 2.205 4.034 ( 0.000 -0.409 2.020) 2.061 4.094 ( 0.000 3.321 0.950) 3.454 4.108 ( 0.000 0.918 1.925) 2.133 4.219 ( 0.000 1.234 0.075) 1.237 4.238 ( 0.000 -1.722 1.277) 2.143 4.284 ( 0.000 0.967 0.866) 1.298 4.289 ( 0.000 0.895 -0.594) 1.074 4.604 ( 0.000 0.668 0.348) 0.753 4.633 ( 0.000 -2.048 0.141) 2.053 4.667 ( 0.000 0.323 0.658) 0.733 4.684 ( 0.000 -1.174 0.711) 1.373 5.356 ( 0.000 3.104 0.028) 3.104 5.361 ( 0.000 2.420 -0.029) 2.420 5.412 ( 0.000 -2.588 0.015) 2.588 5.417 ( 0.000 -2.988 -0.033) 2.988 8.018 ( 0.000 0.260 0.235) 0.350 8.032 ( 0.000 -1.273 0.171) 1.284 8.050 ( 0.000 0.473 0.169) 0.502 8.071 ( 0.000 -1.736 0.041) 1.736 8.251 ( 0.000 1.217 -0.120) 1.222 8.258 ( 0.000 0.517 -0.013) 0.517 8.286 ( 0.000 0.943 0.038) 0.944 8.286 ( 0.000 0.849 -0.033) 0.850 8.957 ( 0.000 0.243 -0.016) 0.244 8.963 ( 0.000 -0.326 -0.139) 0.355 8.972 ( 0.000 0.180 0.113) 0.213 8.979 ( 0.000 -0.470 -0.062) 0.474 9.091 ( 0.000 3.110 -0.018) 3.110 9.100 ( 0.000 2.822 -0.132) 2.825 9.141 ( 0.000 -1.584 0.244) 1.603 9.147 ( 0.000 -1.609 0.099) 1.612 9.584 ( 0.000 3.061 -0.220) 3.069 9.585 ( 0.000 3.538 0.265) 3.547 9.678 ( 0.000 -6.340 0.293) 6.347 9.689 ( 0.000 -6.869 0.888) 6.927 10.181 ( 0.000 2.382 -0.138) 2.386 10.204 ( 0.000 0.171 -0.412) 0.446 10.219 ( 0.000 2.869 -0.656) 2.943 10.255 ( 0.000 -0.629 -1.684) 1.798 10.422 ( 0.000 -0.062 -0.015) 0.064 10.425 ( 0.000 -0.326 0.026) 0.327 10.484 ( 0.000 1.151 -0.055) 1.153 10.495 ( 0.000 0.723 -0.318) 0.789 10.512 ( 0.000 -1.164 0.003) 1.164 10.515 ( 0.000 -0.697 -0.187) 0.722 10.665 ( 0.000 2.364 -0.666) 2.456 10.713 ( 0.000 -2.735 -0.692) 2.822 ======================= Grid point 22 (12/30) ======================= q-point: ( 0.33 0.40 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.493 ( 6.936 10.908 -1.173) 12.979 0.581 ( 8.723 5.626 2.138) 10.598 0.645 ( -1.116 5.538 0.951) 5.729 0.702 ( -3.083 2.250 2.307) 4.460 0.744 ( -3.784 3.092 2.116) 5.325 0.754 ( -2.959 -1.320 1.505) 3.572 0.888 ( -3.742 -9.306 -0.295) 10.034 0.905 ( -2.816 -3.495 2.688) 5.232 1.004 ( 2.043 4.120 3.045) 5.516 1.007 ( 1.946 3.654 1.593) 4.436 1.111 ( 0.669 -1.568 1.287) 2.136 1.126 ( -0.817 -3.187 1.743) 3.724 1.131 ( 2.580 1.701 -0.629) 3.153 1.197 ( -0.466 -1.829 -3.257) 3.764 1.251 ( -0.806 -3.216 0.794) 3.409 1.254 ( 0.222 -0.831 0.106) 0.866 1.265 ( 2.391 -0.953 4.577) 5.251 1.298 ( -0.197 2.506 2.605) 3.620 1.460 ( 1.892 -7.673 0.456) 7.916 1.483 ( 2.236 1.089 0.801) 2.613 1.503 ( -2.527 -11.825 0.294) 12.096 1.541 ( -2.783 7.254 1.388) 7.893 1.653 ( 1.346 -8.143 -1.117) 8.329 1.687 ( -2.058 -6.143 0.344) 6.488 1.999 ( 0.565 4.786 1.247) 4.978 2.005 ( -0.007 3.413 1.545) 3.746 2.033 ( 1.294 1.778 0.521) 2.261 2.073 ( -1.597 0.746 0.240) 1.779 2.256 ( 1.689 2.504 0.675) 3.094 2.282 ( -0.574 4.629 -1.433) 4.880 2.387 ( 0.726 -6.661 -0.977) 6.771 2.404 ( -0.766 -5.372 -2.163) 5.842 2.806 ( 2.610 6.406 -2.428) 7.331 2.847 ( -0.389 4.584 -2.157) 5.081 2.906 ( -0.782 -0.453 -0.553) 1.060 2.910 ( -0.769 0.744 -0.079) 1.073 2.974 ( 1.189 8.889 0.344) 8.975 3.012 ( -2.018 9.145 -0.618) 9.385 3.108 ( 1.850 -3.283 0.945) 3.884 3.159 ( -2.292 -3.853 -0.335) 4.496 3.326 ( 0.603 -0.410 0.723) 1.026 3.340 ( -0.560 -0.653 0.906) 1.250 3.434 ( 0.343 -8.710 1.342) 8.819 3.442 ( -0.340 -8.716 1.407) 8.835 3.853 ( 0.818 2.162 -3.782) 4.432 3.868 ( -0.455 2.148 -4.099) 4.650 3.895 ( 0.634 -1.982 -3.983) 4.494 3.909 ( -0.357 -1.757 -4.368) 4.722 4.027 ( 1.667 2.765 0.922) 3.357 4.053 ( 1.639 -0.204 1.956) 2.560 4.071 ( -1.886 3.242 0.942) 3.867 4.091 ( -1.468 0.452 1.909) 2.450 4.230 ( 0.996 1.290 0.269) 1.652 4.248 ( 0.742 -0.914 0.996) 1.542 4.261 ( -1.359 1.091 0.445) 1.799 4.276 ( -1.170 -0.154 0.454) 1.265 4.621 ( 1.357 0.830 0.356) 1.630 4.646 ( 0.229 -0.442 0.169) 0.526 4.657 ( -0.224 -0.913 0.604) 1.117 4.675 ( -0.829 -1.511 0.562) 1.813 5.357 ( 0.131 2.934 0.026) 2.937 5.360 ( -0.088 2.605 0.002) 2.606 5.413 ( 0.108 -2.724 -0.021) 2.727 5.416 ( -0.110 -2.919 -0.042) 2.922 8.024 ( 0.576 0.293 0.227) 0.685 8.038 ( 0.028 -0.455 0.120) 0.471 8.041 ( -0.119 -0.507 0.295) 0.598 8.058 ( -0.948 -1.520 0.181) 1.801 8.258 ( 0.588 1.197 -0.070) 1.335 8.264 ( 0.519 0.572 -0.021) 0.773 8.275 ( -0.782 1.044 0.017) 1.304 8.279 ( -0.632 0.658 0.002) 0.913 8.958 ( 0.167 0.451 0.021) 0.481 8.964 ( -0.270 0.398 -0.006) 0.481 8.970 ( 0.173 -0.560 -0.015) 0.586 8.976 ( -0.281 -0.642 -0.076) 0.705 9.094 ( 0.248 3.009 -0.050) 3.019 9.099 ( -0.145 2.864 -0.106) 2.870 9.142 ( 0.087 -1.532 0.202) 1.547 9.145 ( -0.154 -1.505 0.145) 1.519 9.584 ( 0.020 3.192 -0.048) 3.192 9.585 ( -0.033 3.418 0.166) 3.423 9.680 ( 0.197 -6.458 0.428) 6.475 9.686 ( -0.269 -6.697 0.721) 6.741 10.187 ( 0.604 2.450 -0.219) 2.533 10.204 ( -0.689 2.527 -0.569) 2.681 10.212 ( 0.353 0.179 -0.316) 0.507 10.232 ( -1.337 -0.012 -0.835) 1.577 10.434 ( 1.265 0.816 -0.060) 1.507 10.453 ( 1.906 -1.136 -0.294) 2.239 10.467 ( -1.412 1.153 -0.056) 1.824 10.492 ( -1.442 -1.432 -0.266) 2.050 10.552 ( 3.602 1.030 -0.516) 3.782 10.576 ( 4.962 -1.624 -0.687) 5.266 10.630 ( -2.988 2.050 -0.639) 3.680 10.675 ( -3.437 -2.663 -0.868) 4.434 ======================= Grid point 30 (13/30) ======================= q-point: ( 0.00 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.366 ( 0.000 0.000 3.282) 3.282 0.414 ( 0.000 0.000 7.094) 7.094 0.639 ( 0.000 0.000 5.466) 5.466 0.728 ( 0.000 0.000 -0.643) 0.643 0.749 ( 0.000 0.000 3.853) 3.853 0.752 ( 0.000 0.000 5.030) 5.030 0.777 ( 0.000 0.000 5.836) 5.836 0.926 ( 0.000 0.000 1.423) 1.423 0.983 ( 0.000 0.000 2.051) 2.051 1.035 ( 0.000 0.000 4.612) 4.612 1.129 ( 0.000 0.000 -3.561) 3.561 1.139 ( 0.000 0.000 -5.256) 5.256 1.202 ( 0.000 0.000 1.406) 1.406 1.210 ( 0.000 0.000 3.212) 3.212 1.321 ( 0.000 0.000 3.146) 3.146 1.332 ( 0.000 0.000 -3.239) 3.239 1.420 ( 0.000 0.000 2.957) 2.957 1.533 ( 0.000 0.000 -4.608) 4.608 1.570 ( 0.000 0.000 -1.804) 1.804 1.571 ( 0.000 0.000 1.702) 1.702 1.604 ( 0.000 0.000 -1.806) 1.806 1.736 ( 0.000 0.000 -0.431) 0.431 1.750 ( 0.000 0.000 1.003) 1.003 1.766 ( 0.000 0.000 -3.801) 3.801 1.917 ( 0.000 0.000 -5.143) 5.143 1.978 ( 0.000 0.000 -4.246) 4.246 2.019 ( 0.000 0.000 7.060) 7.060 2.045 ( 0.000 0.000 8.779) 8.779 2.217 ( 0.000 0.000 -1.412) 1.412 2.328 ( 0.000 0.000 -0.867) 0.867 2.425 ( 0.000 0.000 5.680) 5.680 2.477 ( 0.000 0.000 4.408) 4.408 2.573 ( 0.000 0.000 -5.864) 5.864 2.582 ( 0.000 0.000 -0.180) 0.180 2.800 ( 0.000 0.000 2.713) 2.713 2.812 ( 0.000 0.000 -1.340) 1.340 2.812 ( 0.000 0.000 1.692) 1.692 2.921 ( 0.000 0.000 -0.869) 0.869 3.103 ( 0.000 0.000 -1.754) 1.754 3.121 ( 0.000 0.000 -2.352) 2.352 3.562 ( 0.000 0.000 -0.609) 0.609 3.583 ( 0.000 0.000 -1.010) 1.010 3.694 ( 0.000 0.000 0.543) 0.543 3.706 ( 0.000 0.000 0.611) 0.611 3.720 ( 0.000 0.000 -3.144) 3.144 3.736 ( 0.000 0.000 -3.356) 3.356 3.783 ( 0.000 0.000 0.703) 0.703 3.861 ( 0.000 0.000 -4.789) 4.789 3.870 ( 0.000 0.000 -0.308) 0.308 3.881 ( 0.000 0.000 -5.814) 5.814 4.073 ( 0.000 0.000 3.001) 3.001 4.128 ( 0.000 0.000 2.724) 2.724 4.153 ( 0.000 0.000 0.122) 0.122 4.202 ( 0.000 0.000 -0.495) 0.495 4.314 ( 0.000 0.000 1.926) 1.926 4.357 ( 0.000 0.000 1.235) 1.235 4.608 ( 0.000 0.000 -0.161) 0.161 4.652 ( 0.000 0.000 -0.532) 0.532 4.711 ( 0.000 0.000 0.313) 0.313 4.720 ( 0.000 0.000 0.535) 0.535 5.286 ( 0.000 0.000 0.264) 0.264 5.308 ( 0.000 0.000 -0.113) 0.113 5.470 ( 0.000 0.000 -0.088) 0.088 5.479 ( 0.000 0.000 -0.223) 0.223 8.034 ( 0.000 0.000 0.468) 0.468 8.059 ( 0.000 0.000 0.035) 0.035 8.101 ( 0.000 0.000 0.456) 0.456 8.136 ( 0.000 0.000 0.076) 0.076 8.183 ( 0.000 0.000 0.040) 0.040 8.216 ( 0.000 0.000 -0.282) 0.282 8.230 ( 0.000 0.000 0.286) 0.286 8.235 ( 0.000 0.000 -0.417) 0.417 8.957 ( 0.000 0.000 0.083) 0.083 8.964 ( 0.000 0.000 0.004) 0.004 8.970 ( 0.000 0.000 -0.353) 0.353 8.981 ( 0.000 0.000 -0.522) 0.522 9.021 ( 0.000 0.000 0.084) 0.084 9.030 ( 0.000 0.000 -0.225) 0.225 9.147 ( 0.000 0.000 0.759) 0.759 9.150 ( 0.000 0.000 0.833) 0.833 9.556 ( 0.000 0.000 -0.148) 0.148 9.567 ( 0.000 0.000 -0.163) 0.163 9.916 ( 0.000 0.000 0.759) 0.759 9.967 ( 0.000 0.000 -0.663) 0.663 10.059 ( 0.000 0.000 0.145) 0.145 10.069 ( 0.000 0.000 -0.072) 0.072 10.170 ( 0.000 0.000 -0.016) 0.016 10.178 ( 0.000 0.000 -0.177) 0.177 10.421 ( 0.000 0.000 0.010) 0.010 10.434 ( 0.000 0.000 -0.231) 0.231 10.463 ( 0.000 0.000 0.542) 0.542 10.471 ( 0.000 0.000 0.116) 0.116 10.523 ( 0.000 0.000 -0.494) 0.494 10.564 ( 0.000 0.000 -0.225) 0.225 10.576 ( 0.000 0.000 -0.863) 0.863 10.751 ( 0.000 0.000 -3.337) 3.337 ======================= Grid point 31 (14/30) ======================= q-point: ( 0.33 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.382 ( 0.836 0.000 8.016) 8.060 0.455 ( 6.934 0.000 4.088) 8.049 0.496 ( -8.272 0.000 4.539) 9.435 0.612 ( -6.862 0.000 4.271) 8.082 0.843 ( 7.354 0.000 4.955) 8.868 0.873 ( 3.939 0.000 2.329) 4.576 0.875 ( 5.155 0.000 -0.792) 5.215 0.930 ( -0.039 0.000 3.861) 3.861 0.975 ( -1.893 0.000 3.328) 3.829 0.995 ( -6.226 0.000 -4.227) 7.525 1.076 ( 3.929 0.000 4.359) 5.868 1.193 ( -5.214 0.000 3.923) 6.525 1.229 ( 3.077 0.000 -1.326) 3.351 1.246 ( 1.727 0.000 1.649) 2.387 1.258 ( 2.800 0.000 -3.353) 4.368 1.347 ( -2.588 0.000 -4.196) 4.930 1.441 ( 1.786 0.000 2.403) 2.994 1.498 ( -3.940 0.000 0.534) 3.976 1.510 ( -1.187 0.000 -1.708) 2.080 1.530 ( -2.524 0.000 -1.648) 3.014 1.681 ( 5.630 0.000 -3.398) 6.576 1.736 ( -0.024 0.000 0.524) 0.525 1.744 ( -0.647 0.000 0.806) 1.034 1.768 ( -1.043 0.000 -3.384) 3.541 1.946 ( 2.039 0.000 -5.191) 5.577 1.968 ( -2.346 0.000 8.209) 8.538 1.977 ( -0.553 0.000 -4.755) 4.787 1.983 ( -3.812 0.000 5.270) 6.504 2.278 ( 3.912 0.000 1.488) 4.185 2.335 ( -0.758 0.000 0.650) 0.999 2.448 ( 1.547 0.000 5.028) 5.260 2.472 ( -0.570 0.000 4.533) 4.568 2.574 ( 0.668 0.000 -4.322) 4.373 2.588 ( -0.198 0.000 -3.022) 3.028 2.799 ( 0.060 0.000 2.455) 2.456 2.806 ( -0.463 0.000 2.138) 2.188 2.835 ( 2.064 0.000 -1.087) 2.333 2.890 ( -2.537 0.000 -0.862) 2.679 3.099 ( 0.181 0.000 -1.275) 1.288 3.114 ( -0.825 0.000 -2.018) 2.180 3.566 ( 0.340 0.000 -0.600) 0.689 3.576 ( -0.548 0.000 -0.724) 0.908 3.698 ( 0.290 0.000 0.625) 0.689 3.704 ( -0.227 0.000 0.580) 0.623 3.723 ( 0.298 0.000 -3.199) 3.213 3.731 ( -0.376 0.000 -3.299) 3.321 3.805 ( 1.811 0.000 0.579) 1.901 3.848 ( -1.800 0.000 0.122) 1.804 3.861 ( 0.278 0.000 -5.030) 5.038 3.873 ( -0.619 0.000 -5.612) 5.646 4.087 ( 1.197 0.000 2.850) 3.091 4.115 ( -1.142 0.000 2.742) 2.970 4.166 ( 1.084 0.000 -0.133) 1.093 4.191 ( -1.000 0.000 -0.405) 1.079 4.326 ( 0.940 0.000 1.756) 1.992 4.347 ( -0.810 0.000 1.484) 1.691 4.620 ( 1.030 0.000 -0.287) 1.070 4.643 ( -0.842 0.000 -0.510) 0.985 4.713 ( 0.215 0.000 0.382) 0.438 4.718 ( -0.190 0.000 0.493) 0.528 5.293 ( 0.506 0.000 0.091) 0.514 5.304 ( -0.420 0.000 -0.055) 0.423 5.473 ( 0.210 0.000 -0.142) 0.253 5.478 ( -0.165 0.000 -0.201) 0.260 8.038 ( 0.451 0.000 0.381) 0.590 8.051 ( -0.619 0.000 0.166) 0.641 8.109 ( 0.728 0.000 0.381) 0.821 8.127 ( -0.747 0.000 0.195) 0.772 8.195 ( 0.982 0.000 0.080) 0.985 8.218 ( -0.965 0.000 0.269) 1.001 8.220 ( 0.366 0.000 -0.333) 0.495 8.230 ( -0.449 0.000 -0.397) 0.599 8.956 ( 0.001 0.000 0.152) 0.152 8.960 ( -0.313 0.000 0.129) 0.338 8.972 ( 0.216 0.000 -0.381) 0.438 8.978 ( -0.271 0.000 -0.464) 0.537 9.026 ( 0.330 0.000 -0.113) 0.349 9.031 ( -0.043 0.000 -0.250) 0.254 9.148 ( 0.067 0.000 0.765) 0.768 9.150 ( -0.061 0.000 0.801) 0.803 9.558 ( 0.200 0.000 -0.154) 0.253 9.564 ( -0.269 0.000 -0.149) 0.307 9.923 ( 0.670 0.000 0.761) 1.014 9.945 ( -1.365 0.000 0.349) 1.408 10.061 ( 0.180 0.000 0.098) 0.205 10.066 ( -0.232 0.000 -0.007) 0.233 10.173 ( 0.207 0.000 -0.090) 0.226 10.177 ( -0.085 0.000 -0.160) 0.182 10.420 ( 0.765 0.000 0.256) 0.807 10.446 ( -1.250 0.000 0.451) 1.329 10.482 ( 3.050 0.000 -0.471) 3.086 10.504 ( 1.897 0.000 -0.757) 2.042 10.541 ( -1.180 0.000 -0.456) 1.265 10.547 ( -2.504 0.000 -0.758) 2.616 10.594 ( 5.100 0.000 -1.787) 5.404 10.704 ( -4.082 0.000 -3.073) 5.109 ======================= Grid point 33 (15/30) ======================= q-point: ( 0.00 0.20 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.410 ( 0.000 2.120 6.377) 6.720 0.450 ( 0.000 3.306 6.804) 7.565 0.658 ( 0.000 5.559 2.764) 6.209 0.732 ( 0.000 1.027 1.062) 1.477 0.754 ( 0.000 3.017 1.767) 3.496 0.784 ( 0.000 1.683 -0.799) 1.863 0.908 ( 0.000 -0.051 4.116) 4.116 0.915 ( 0.000 6.851 2.723) 7.373 0.987 ( 0.000 1.817 1.803) 2.560 0.996 ( 0.000 -1.610 5.523) 5.753 1.124 ( 0.000 -1.667 -2.197) 2.758 1.139 ( 0.000 -0.999 -2.269) 2.480 1.188 ( 0.000 -1.106 0.057) 1.107 1.264 ( 0.000 6.102 3.540) 7.054 1.273 ( 0.000 -5.565 -2.621) 6.152 1.353 ( 0.000 -5.438 2.083) 5.824 1.393 ( 0.000 -8.713 -0.632) 8.736 1.422 ( 0.000 -3.227 1.050) 3.394 1.435 ( 0.000 1.390 1.667) 2.170 1.504 ( 0.000 -5.747 2.570) 6.296 1.632 ( 0.000 1.600 -3.117) 3.504 1.723 ( 0.000 -11.058 -2.707) 11.384 1.738 ( 0.000 -4.077 -2.851) 4.975 1.800 ( 0.000 -9.387 -1.018) 9.442 1.895 ( 0.000 7.169 0.175) 7.172 1.902 ( 0.000 8.596 0.282) 8.601 2.024 ( 0.000 0.574 6.133) 6.160 2.090 ( 0.000 2.200 5.096) 5.550 2.232 ( 0.000 -1.090 -2.033) 2.307 2.368 ( 0.000 -0.115 -0.594) 0.605 2.401 ( 0.000 -4.888 0.442) 4.908 2.458 ( 0.000 0.074 3.284) 3.284 2.607 ( 0.000 4.101 -1.269) 4.293 2.668 ( 0.000 7.907 -2.750) 8.372 2.830 ( 0.000 4.333 0.334) 4.346 2.859 ( 0.000 4.871 0.694) 4.920 2.865 ( 0.000 4.285 0.844) 4.368 2.927 ( 0.000 0.251 -1.369) 1.392 3.115 ( 0.000 1.251 -0.434) 1.324 3.150 ( 0.000 2.590 -1.734) 3.117 3.441 ( 0.000 -8.853 -0.189) 8.855 3.468 ( 0.000 -8.552 -0.327) 8.558 3.614 ( 0.000 -7.026 0.856) 7.078 3.632 ( 0.000 -6.842 0.930) 6.905 3.733 ( 0.000 1.106 -3.319) 3.499 3.754 ( 0.000 1.298 -3.670) 3.892 3.835 ( 0.000 0.423 -3.433) 3.459 3.839 ( 0.000 -1.660 -4.352) 4.658 3.918 ( 0.000 5.466 -1.693) 5.722 3.976 ( 0.000 7.512 -0.632) 7.539 4.082 ( 0.000 0.395 2.490) 2.521 4.134 ( 0.000 0.385 1.990) 2.027 4.180 ( 0.000 2.396 0.150) 2.401 4.229 ( 0.000 2.391 -0.933) 2.566 4.310 ( 0.000 -0.421 1.554) 1.610 4.326 ( 0.000 -2.877 1.335) 3.171 4.608 ( 0.000 0.143 0.281) 0.316 4.652 ( 0.000 0.022 -0.177) 0.178 4.696 ( 0.000 -1.316 0.554) 1.427 4.717 ( 0.000 -0.448 0.660) 0.797 5.307 ( 0.000 2.058 0.214) 2.069 5.322 ( 0.000 1.433 -0.064) 1.434 5.454 ( 0.000 -1.664 -0.046) 1.665 5.462 ( 0.000 -1.791 -0.177) 1.800 8.028 ( 0.000 -0.450 0.421) 0.617 8.051 ( 0.000 -0.613 -0.034) 0.614 8.074 ( 0.000 -1.864 0.549) 1.943 8.110 ( 0.000 -2.049 0.073) 2.050 8.212 ( 0.000 2.225 -0.057) 2.225 8.233 ( 0.000 1.472 -0.284) 1.500 8.255 ( 0.000 1.726 -0.294) 1.751 8.257 ( 0.000 1.980 0.111) 1.983 8.956 ( 0.000 -0.084 0.047) 0.096 8.963 ( 0.000 -0.081 -0.103) 0.131 8.973 ( 0.000 0.117 -0.141) 0.183 8.982 ( 0.000 -0.093 -0.342) 0.354 9.039 ( 0.000 1.884 0.003) 1.884 9.047 ( 0.000 1.858 -0.268) 1.877 9.158 ( 0.000 0.616 0.388) 0.728 9.159 ( 0.000 0.433 0.619) 0.755 9.554 ( 0.000 0.281 -0.020) 0.282 9.558 ( 0.000 -0.322 -0.004) 0.322 9.825 ( 0.000 -7.115 0.699) 7.150 9.856 ( 0.000 -7.987 0.297) 7.993 10.122 ( 0.000 3.651 0.077) 3.652 10.131 ( 0.000 4.244 -0.304) 4.255 10.189 ( 0.000 0.971 -0.258) 1.004 10.198 ( 0.000 2.026 -1.123) 2.317 10.422 ( 0.000 0.050 -0.007) 0.050 10.431 ( 0.000 -0.284 -0.104) 0.302 10.470 ( 0.000 0.670 0.448) 0.806 10.476 ( 0.000 0.550 -0.055) 0.553 10.519 ( 0.000 -0.403 -0.466) 0.616 10.538 ( 0.000 -1.527 -0.116) 1.531 10.606 ( 0.000 1.876 -0.959) 2.107 10.730 ( 0.000 -1.977 -2.643) 3.301 ======================= Grid point 34 (16/30) ======================= q-point: ( 0.33 0.20 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.389 ( 1.246 2.064 7.190) 7.584 0.470 ( -2.787 5.937 2.889) 7.167 0.598 ( 0.089 4.989 2.734) 5.690 0.666 ( -2.878 5.498 3.669) 7.209 0.822 ( 2.830 -2.425 -0.332) 3.742 0.849 ( 1.089 -2.039 3.446) 4.150 0.923 ( 1.675 2.270 0.430) 2.853 0.939 ( 1.990 2.022 5.154) 5.883 0.992 ( 0.772 3.186 0.202) 3.284 1.038 ( 0.054 2.459 3.696) 4.440 1.086 ( 0.693 1.617 -0.077) 1.761 1.152 ( -1.679 -1.100 0.554) 2.083 1.186 ( 1.212 -5.436 -1.617) 5.800 1.220 ( -2.007 -7.155 -3.456) 8.195 1.284 ( 1.247 1.725 2.093) 2.985 1.338 ( -3.510 -2.405 2.137) 4.761 1.398 ( 1.439 -2.225 0.470) 2.691 1.416 ( -0.476 0.466 -0.495) 0.830 1.448 ( 0.987 -4.388 1.803) 4.845 1.481 ( -1.464 -4.266 2.692) 5.253 1.674 ( 2.958 -0.893 -3.310) 4.528 1.720 ( -0.718 -7.062 -1.724) 7.305 1.732 ( 0.436 -5.596 -2.059) 5.979 1.778 ( -2.145 -9.090 -1.013) 9.394 1.905 ( 1.031 5.747 -1.118) 5.945 1.912 ( 0.464 7.374 -0.021) 7.389 2.000 ( -0.826 1.818 5.676) 6.017 2.034 ( -3.560 2.303 3.061) 5.230 2.286 ( 3.729 -1.669 0.319) 4.097 2.352 ( -1.873 -1.999 0.677) 2.822 2.426 ( 1.858 -3.049 0.535) 3.611 2.456 ( -0.641 -1.390 2.334) 2.791 2.626 ( 1.534 5.647 -1.846) 6.136 2.657 ( -1.066 7.274 -2.576) 7.790 2.840 ( 0.759 4.726 0.841) 4.860 2.852 ( -0.372 5.164 1.011) 5.275 2.873 ( 0.751 3.101 -0.007) 3.191 2.905 ( -1.789 0.863 -1.096) 2.268 3.118 ( 0.555 1.764 -0.489) 1.913 3.138 ( -1.012 2.262 -1.363) 2.828 3.447 ( 0.506 -8.709 -0.143) 8.725 3.460 ( -0.607 -8.539 -0.177) 8.563 3.619 ( 0.427 -6.995 0.864) 7.061 3.628 ( -0.362 -6.910 0.895) 6.977 3.740 ( 0.508 1.226 -3.432) 3.679 3.750 ( -0.358 1.338 -3.587) 3.845 3.835 ( 0.112 -0.764 -4.106) 4.178 3.839 ( -0.101 -1.025 -4.448) 4.566 3.929 ( 1.090 6.526 -0.899) 6.678 3.959 ( -1.397 7.390 -0.492) 7.537 4.096 ( 1.175 0.374 2.319) 2.626 4.123 ( -1.018 0.385 2.115) 2.379 4.191 ( 0.958 2.290 -0.188) 2.489 4.215 ( -1.068 2.285 -0.609) 2.595 4.314 ( 0.335 -1.150 1.495) 1.916 4.322 ( -0.326 -2.308 1.423) 2.731 4.621 ( 1.082 0.208 0.153) 1.113 4.645 ( -0.824 0.283 -0.114) 0.879 4.700 ( 0.459 -1.311 0.559) 1.498 4.712 ( -0.478 -0.737 0.606) 1.067 5.312 ( 0.345 1.878 0.113) 1.912 5.319 ( -0.283 1.581 -0.008) 1.606 5.456 ( 0.173 -1.723 -0.095) 1.734 5.460 ( -0.156 -1.781 -0.157) 1.794 8.033 ( 0.463 -0.408 0.348) 0.708 8.045 ( -0.551 -0.446 0.147) 0.724 8.082 ( 0.672 -2.067 0.428) 2.216 8.099 ( -0.831 -2.098 0.247) 2.270 8.222 ( 0.808 2.040 -0.018) 2.194 8.237 ( 0.127 1.551 -0.251) 1.576 8.245 ( -0.568 1.934 -0.002) 2.016 8.251 ( -0.492 1.780 -0.198) 1.857 8.955 ( 0.072 0.003 0.107) 0.129 8.960 ( -0.335 0.090 0.102) 0.362 8.974 ( 0.235 -0.050 -0.293) 0.379 8.979 ( -0.214 -0.037 -0.341) 0.404 9.042 ( 0.261 1.810 -0.122) 1.833 9.046 ( -0.101 1.782 -0.250) 1.802 9.157 ( -0.010 0.521 0.506) 0.726 9.158 ( -0.047 0.470 0.560) 0.733 9.555 ( 0.083 0.156 -0.033) 0.179 9.557 ( -0.096 -0.135 -0.026) 0.168 9.831 ( 0.505 -7.179 0.706) 7.231 9.845 ( -0.759 -7.539 0.569) 7.598 10.123 ( 0.149 3.889 0.016) 3.892 10.128 ( -0.258 4.160 -0.189) 4.172 10.190 ( 0.080 1.086 -0.327) 1.137 10.193 ( -0.255 1.557 -0.601) 1.688 10.424 ( 0.893 0.404 0.215) 1.003 10.452 ( -1.216 0.576 0.350) 1.390 10.468 ( 2.223 -0.990 -0.286) 2.450 10.512 ( -0.023 -0.736 -0.483) 0.880 10.520 ( 0.998 0.261 -0.532) 1.161 10.571 ( 0.144 0.821 -1.045) 1.337 10.587 ( 2.364 -0.156 -1.267) 2.686 10.686 ( -3.834 -1.720 -2.477) 4.878 ======================= Grid point 36 (17/30) ======================= q-point: ( 0.00 0.40 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.474 ( 0.000 4.327 3.451) 5.534 0.508 ( 0.000 1.530 4.342) 4.604 0.720 ( 0.000 1.707 4.572) 4.881 0.760 ( 0.000 -2.175 1.320) 2.544 0.838 ( 0.000 5.869 0.224) 5.874 0.845 ( 0.000 4.273 0.888) 4.364 0.937 ( 0.000 -0.840 -0.955) 1.272 0.951 ( 0.000 0.994 3.018) 3.178 1.005 ( 0.000 3.837 0.430) 3.861 1.067 ( 0.000 -2.994 0.402) 3.021 1.087 ( 0.000 4.008 0.535) 4.044 1.125 ( 0.000 -4.071 -1.521) 4.346 1.138 ( 0.000 0.251 2.830) 2.841 1.165 ( 0.000 -5.355 -1.511) 5.564 1.236 ( 0.000 -4.050 0.805) 4.129 1.263 ( 0.000 -3.433 1.372) 3.697 1.333 ( 0.000 2.010 0.688) 2.124 1.387 ( 0.000 -3.260 2.974) 4.413 1.432 ( 0.000 7.642 6.592) 10.092 1.511 ( 0.000 -7.038 -2.649) 7.520 1.534 ( 0.000 -9.139 2.338) 9.434 1.600 ( 0.000 -7.845 0.705) 7.877 1.606 ( 0.000 7.086 0.606) 7.112 1.707 ( 0.000 -3.191 -1.352) 3.465 2.034 ( 0.000 5.409 0.469) 5.429 2.048 ( 0.000 4.345 3.439) 5.541 2.079 ( 0.000 4.447 3.437) 5.620 2.123 ( 0.000 0.870 3.064) 3.185 2.213 ( 0.000 1.095 -3.766) 3.922 2.272 ( 0.000 -4.821 2.039) 5.234 2.342 ( 0.000 -3.548 -3.412) 4.923 2.372 ( 0.000 -6.396 -0.030) 6.396 2.737 ( 0.000 7.237 -0.892) 7.292 2.803 ( 0.000 3.349 -1.964) 3.882 2.897 ( 0.000 -0.842 -1.048) 1.344 2.907 ( 0.000 0.823 -1.277) 1.519 2.976 ( 0.000 8.040 0.747) 8.074 3.010 ( 0.000 8.599 -1.066) 8.665 3.109 ( 0.000 -3.955 0.244) 3.963 3.162 ( 0.000 -4.727 -1.443) 4.943 3.336 ( 0.000 1.659 0.820) 1.850 3.367 ( 0.000 0.714 0.769) 1.049 3.458 ( 0.000 -8.462 1.085) 8.532 3.477 ( 0.000 -8.430 1.189) 8.513 3.761 ( 0.000 1.752 -3.698) 4.091 3.781 ( 0.000 1.128 -4.145) 4.296 3.804 ( 0.000 -1.536 -3.982) 4.268 3.817 ( 0.000 -1.452 -4.466) 4.696 4.018 ( 0.000 3.977 0.288) 3.987 4.066 ( 0.000 -0.852 0.956) 1.281 4.104 ( 0.000 3.810 0.170) 3.814 4.140 ( 0.000 -0.095 0.965) 0.970 4.223 ( 0.000 1.903 0.267) 1.922 4.266 ( 0.000 -2.913 1.113) 3.118 4.274 ( 0.000 1.894 -0.807) 2.059 4.298 ( 0.000 -0.829 0.363) 0.905 4.618 ( 0.000 0.968 0.977) 1.376 4.643 ( 0.000 -1.299 0.821) 1.537 4.682 ( 0.000 0.438 0.704) 0.829 4.701 ( 0.000 -1.144 0.817) 1.406 5.357 ( 0.000 2.882 0.065) 2.883 5.360 ( 0.000 2.375 -0.029) 2.375 5.412 ( 0.000 -2.471 0.037) 2.471 5.416 ( 0.000 -2.766 -0.028) 2.766 8.024 ( 0.000 0.179 0.335) 0.380 8.036 ( 0.000 -1.006 0.167) 1.020 8.055 ( 0.000 0.154 0.325) 0.360 8.073 ( 0.000 -1.612 0.118) 1.616 8.249 ( 0.000 1.316 -0.112) 1.321 8.256 ( 0.000 0.581 -0.178) 0.608 8.284 ( 0.000 0.941 -0.173) 0.957 8.285 ( 0.000 0.804 -0.072) 0.808 8.956 ( 0.000 0.149 -0.024) 0.151 8.960 ( 0.000 -0.211 -0.130) 0.248 8.974 ( 0.000 0.093 -0.000) 0.093 8.977 ( 0.000 -0.272 -0.127) 0.300 9.090 ( 0.000 3.191 -0.033) 3.192 9.097 ( 0.000 3.001 -0.184) 3.007 9.146 ( 0.000 -1.932 0.218) 1.945 9.149 ( 0.000 -1.763 0.077) 1.765 9.584 ( 0.000 3.435 0.191) 3.441 9.592 ( 0.000 4.046 0.308) 4.057 9.686 ( 0.000 -6.793 0.493) 6.811 9.705 ( 0.000 -7.325 0.544) 7.346 10.178 ( 0.000 2.034 -0.139) 2.038 10.192 ( 0.000 1.203 -0.625) 1.356 10.206 ( 0.000 1.137 -0.537) 1.258 10.222 ( 0.000 0.192 -1.337) 1.350 10.423 ( 0.000 0.039 0.041) 0.057 10.425 ( 0.000 -0.266 0.041) 0.269 10.485 ( 0.000 0.767 0.163) 0.784 10.488 ( 0.000 0.529 -0.290) 0.603 10.510 ( 0.000 -0.448 -0.303) 0.541 10.513 ( 0.000 -0.944 0.119) 0.952 10.644 ( 0.000 2.115 -1.300) 2.483 10.687 ( 0.000 -2.334 -1.796) 2.945 ======================= Grid point 37 (18/30) ======================= q-point: ( 0.33 0.40 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.503 ( 4.765 8.471 2.491) 10.033 0.621 ( 7.736 -0.498 1.896) 7.981 0.655 ( -7.223 9.507 0.441) 11.948 0.765 ( -1.797 0.288 1.483) 2.347 0.786 ( -0.777 -2.111 3.854) 4.463 0.820 ( -3.353 4.905 3.433) 6.862 0.877 ( 0.251 -7.843 -0.456) 7.860 0.964 ( -3.852 -5.315 2.060) 6.880 1.026 ( 1.373 0.400 0.110) 1.434 1.052 ( 2.060 -0.488 1.419) 2.548 1.091 ( 0.052 -0.418 -2.821) 2.852 1.126 ( -1.769 -2.066 -0.512) 2.768 1.150 ( 2.467 4.218 -0.450) 4.907 1.173 ( 0.105 5.269 3.144) 6.137 1.249 ( 1.451 -3.464 0.806) 3.841 1.285 ( -1.167 -3.903 1.715) 4.420 1.357 ( 3.281 1.071 1.988) 3.983 1.402 ( -0.186 -1.363 4.669) 4.868 1.463 ( 2.433 3.329 2.249) 4.696 1.494 ( -0.772 -6.518 -1.736) 6.790 1.534 ( 0.122 -6.266 2.204) 6.644 1.568 ( -2.727 4.362 1.470) 5.350 1.629 ( 2.010 -6.553 -0.167) 6.856 1.679 ( -2.306 -4.530 -0.728) 5.135 2.034 ( 0.720 5.038 0.593) 5.123 2.052 ( 0.249 3.894 2.307) 4.533 2.060 ( -1.138 3.977 2.807) 4.999 2.082 ( -2.578 2.316 1.437) 3.752 2.254 ( 2.496 0.373 -0.828) 2.656 2.286 ( 0.101 -1.978 2.031) 2.837 2.344 ( 0.544 -5.385 -3.356) 6.369 2.364 ( -0.806 -6.454 -0.889) 6.565 2.766 ( 2.242 7.257 -1.133) 7.679 2.804 ( -0.565 6.131 -1.734) 6.397 2.885 ( -0.443 -2.574 -1.183) 2.867 2.895 ( -0.937 -0.928 -1.333) 1.875 2.982 ( 0.566 8.420 0.427) 8.450 2.999 ( -0.875 8.740 -0.443) 8.794 3.119 ( 0.928 -3.990 -0.059) 4.097 3.146 ( -1.276 -4.424 -0.939) 4.699 3.345 ( 0.700 1.372 0.832) 1.750 3.360 ( -0.615 0.939 0.812) 1.386 3.463 ( 0.410 -8.471 1.117) 8.554 3.473 ( -0.373 -8.438 1.163) 8.526 3.769 ( 0.581 1.738 -3.842) 4.257 3.780 ( -0.263 1.622 -4.069) 4.388 3.806 ( 0.237 -1.769 -4.201) 4.564 3.813 ( -0.340 -1.606 -4.479) 4.771 4.039 ( 1.699 4.162 0.257) 4.503 4.076 ( -0.660 3.232 0.030) 3.299 4.091 ( 0.456 -0.098 1.176) 1.265 4.123 ( -1.439 -0.597 1.006) 1.854 4.234 ( 0.954 1.968 0.120) 2.191 4.258 ( -1.154 1.856 -0.313) 2.208 4.273 ( 0.630 -2.307 0.914) 2.561 4.289 ( -0.723 -1.419 0.547) 1.684 4.633 ( 1.270 1.148 0.834) 1.904 4.655 ( 0.334 0.154 0.624) 0.724 4.672 ( -0.303 -0.814 0.855) 1.219 4.690 ( -0.978 -1.439 0.796) 1.913 5.358 ( 0.121 2.824 0.062) 2.828 5.360 ( -0.031 2.579 0.017) 2.579 5.413 ( 0.050 -2.634 -0.010) 2.634 5.415 ( -0.117 -2.774 -0.041) 2.777 8.030 ( 0.540 0.270 0.313) 0.680 8.041 ( 0.040 -0.173 0.118) 0.213 8.049 ( -0.045 -0.831 0.436) 0.940 8.063 ( -0.793 -1.535 0.230) 1.743 8.256 ( 0.652 1.254 -0.080) 1.416 8.262 ( 0.517 0.690 -0.164) 0.877 8.274 ( -0.739 0.967 -0.074) 1.219 8.278 ( -0.636 0.689 -0.116) 0.945 8.958 ( 0.226 0.333 0.014) 0.402 8.964 ( 0.033 0.100 -0.038) 0.112 8.969 ( -0.119 -0.216 -0.070) 0.256 8.974 ( -0.297 -0.432 -0.129) 0.540 9.092 ( 0.181 3.161 -0.081) 3.167 9.096 ( -0.092 3.069 -0.156) 3.075 9.146 ( 0.022 -1.914 0.176) 1.922 9.148 ( -0.095 -1.819 0.114) 1.825 9.586 ( 0.167 3.590 0.215) 3.601 9.590 ( -0.157 3.898 0.274) 3.910 9.691 ( 0.360 -6.899 0.526) 6.928 9.700 ( -0.409 -7.151 0.556) 7.184 10.182 ( 0.393 2.119 -0.253) 2.170 10.191 ( -0.280 2.115 -0.605) 2.217 10.204 ( 0.106 0.168 -0.435) 0.479 10.213 ( -0.602 0.160 -0.879) 1.077 10.435 ( 1.279 0.638 0.108) 1.433 10.449 ( 1.769 -0.861 -0.071) 1.968 10.468 ( -1.444 0.903 0.199) 1.714 10.488 ( -1.480 -1.180 -0.025) 1.893 10.538 ( 3.219 1.088 -0.733) 3.476 10.559 ( 4.015 -1.110 -0.926) 4.267 10.611 ( -2.818 1.789 -1.165) 3.536 10.648 ( -3.363 -2.055 -1.645) 4.270 ======================= Grid point 45 (19/30) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.418 ( 0.000 0.000 3.263) 3.263 0.552 ( 0.000 0.000 6.561) 6.561 0.654 ( 0.000 0.000 -1.132) 1.132 0.713 ( 0.000 0.000 -1.061) 1.061 0.760 ( 0.000 0.000 -2.787) 2.787 0.827 ( 0.000 0.000 2.516) 2.516 0.921 ( 0.000 0.000 5.280) 5.280 0.989 ( 0.000 0.000 2.409) 2.409 1.012 ( 0.000 0.000 -0.712) 0.712 1.037 ( 0.000 0.000 -5.323) 5.323 1.048 ( 0.000 0.000 -1.184) 1.184 1.178 ( 0.000 0.000 7.274) 7.274 1.226 ( 0.000 0.000 1.000) 1.000 1.296 ( 0.000 0.000 4.652) 4.652 1.320 ( 0.000 0.000 2.631) 2.631 1.376 ( 0.000 0.000 3.369) 3.369 1.402 ( 0.000 0.000 -6.263) 6.263 1.498 ( 0.000 0.000 4.269) 4.269 1.543 ( 0.000 0.000 -0.777) 0.777 1.595 ( 0.000 0.000 -0.287) 0.287 1.600 ( 0.000 0.000 0.711) 0.711 1.656 ( 0.000 0.000 -6.270) 6.270 1.729 ( 0.000 0.000 -0.394) 0.394 1.751 ( 0.000 0.000 -1.767) 1.767 1.819 ( 0.000 0.000 -3.393) 3.393 1.875 ( 0.000 0.000 -5.547) 5.547 2.178 ( 0.000 0.000 5.617) 5.617 2.186 ( 0.000 0.000 3.631) 3.631 2.201 ( 0.000 0.000 1.898) 1.898 2.335 ( 0.000 0.000 2.611) 2.611 2.476 ( 0.000 0.000 -3.261) 3.261 2.544 ( 0.000 0.000 5.516) 5.516 2.571 ( 0.000 0.000 4.450) 4.450 2.577 ( 0.000 0.000 -0.611) 0.611 2.770 ( 0.000 0.000 -2.387) 2.387 2.840 ( 0.000 0.000 0.888) 0.888 2.850 ( 0.000 0.000 1.662) 1.662 2.873 ( 0.000 0.000 -3.561) 3.561 3.067 ( 0.000 0.000 -1.648) 1.648 3.070 ( 0.000 0.000 -2.349) 2.349 3.551 ( 0.000 0.000 -0.351) 0.351 3.566 ( 0.000 0.000 -0.582) 0.582 3.666 ( 0.000 0.000 -1.852) 1.852 3.677 ( 0.000 0.000 -2.167) 2.167 3.693 ( 0.000 0.000 -0.908) 0.908 3.716 ( 0.000 0.000 -0.040) 0.040 3.773 ( 0.000 0.000 -4.042) 4.042 3.777 ( 0.000 0.000 -2.726) 2.726 3.802 ( 0.000 0.000 1.084) 1.084 3.861 ( 0.000 0.000 -0.537) 0.537 4.129 ( 0.000 0.000 2.295) 2.295 4.155 ( 0.000 0.000 0.129) 0.129 4.174 ( 0.000 0.000 1.550) 1.550 4.190 ( 0.000 0.000 -0.586) 0.586 4.344 ( 0.000 0.000 1.055) 1.055 4.372 ( 0.000 0.000 0.285) 0.285 4.606 ( 0.000 0.000 0.090) 0.090 4.639 ( 0.000 0.000 -0.669) 0.669 4.718 ( 0.000 0.000 0.356) 0.356 4.729 ( 0.000 0.000 0.248) 0.248 5.292 ( 0.000 0.000 0.283) 0.283 5.306 ( 0.000 0.000 -0.160) 0.160 5.469 ( 0.000 0.000 -0.005) 0.005 5.475 ( 0.000 0.000 -0.180) 0.180 8.043 ( 0.000 0.000 0.362) 0.362 8.057 ( 0.000 0.000 -0.188) 0.188 8.111 ( 0.000 0.000 0.545) 0.545 8.136 ( 0.000 0.000 -0.079) 0.079 8.191 ( 0.000 0.000 0.727) 0.727 8.211 ( 0.000 0.000 -0.158) 0.158 8.225 ( 0.000 0.000 -0.481) 0.481 8.232 ( 0.000 0.000 -0.125) 0.125 8.959 ( 0.000 0.000 0.083) 0.083 8.964 ( 0.000 0.000 -0.050) 0.050 8.964 ( 0.000 0.000 -0.198) 0.198 8.971 ( 0.000 0.000 -0.416) 0.416 9.022 ( 0.000 0.000 -0.009) 0.009 9.025 ( 0.000 0.000 -0.210) 0.210 9.162 ( 0.000 0.000 0.617) 0.617 9.166 ( 0.000 0.000 0.579) 0.579 9.554 ( 0.000 0.000 -0.009) 0.009 9.563 ( 0.000 0.000 -0.216) 0.216 9.929 ( 0.000 0.000 0.491) 0.491 9.954 ( 0.000 0.000 -0.554) 0.554 10.062 ( 0.000 0.000 0.138) 0.138 10.068 ( 0.000 0.000 -0.062) 0.062 10.170 ( 0.000 0.000 0.002) 0.002 10.174 ( 0.000 0.000 -0.144) 0.144 10.422 ( 0.000 0.000 0.026) 0.026 10.429 ( 0.000 0.000 -0.230) 0.230 10.475 ( 0.000 0.000 0.296) 0.296 10.478 ( 0.000 0.000 0.916) 0.916 10.510 ( 0.000 0.000 -0.684) 0.684 10.554 ( 0.000 0.000 -1.194) 1.194 10.567 ( 0.000 0.000 0.565) 0.565 10.683 ( 0.000 0.000 -3.026) 3.026 ======================= Grid point 46 (20/30) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.504 ( 6.823 0.000 1.327) 6.951 0.536 ( 0.498 0.000 6.728) 6.747 0.595 ( -4.046 0.000 4.723) 6.220 0.653 ( -5.598 0.000 -0.661) 5.637 0.841 ( 4.182 0.000 -3.801) 5.651 0.862 ( 2.104 0.000 -0.874) 2.278 0.918 ( -0.154 0.000 3.067) 3.070 0.936 ( -2.563 0.000 -0.137) 2.567 0.989 ( -0.032 0.000 -1.363) 1.363 1.007 ( -0.817 0.000 -0.996) 1.288 1.189 ( 6.334 0.000 -1.957) 6.629 1.207 ( 2.822 0.000 6.458) 7.048 1.238 ( 1.148 0.000 2.391) 2.652 1.283 ( -1.895 0.000 1.555) 2.451 1.286 ( -2.286 0.000 4.411) 4.968 1.321 ( -4.396 0.000 3.002) 5.323 1.433 ( 2.169 0.000 -4.691) 5.168 1.502 ( -4.702 0.000 -2.000) 5.109 1.511 ( 0.949 0.000 3.800) 3.917 1.530 ( -0.795 0.000 2.154) 2.295 1.628 ( 2.640 0.000 -1.362) 2.971 1.683 ( -0.790 0.000 -3.856) 3.936 1.736 ( 0.432 0.000 -0.716) 0.836 1.747 ( -0.438 0.000 -1.178) 1.256 1.836 ( 1.490 0.000 -4.645) 4.878 1.866 ( -0.929 0.000 -5.586) 5.663 2.102 ( -1.084 0.000 5.470) 5.576 2.138 ( -3.427 0.000 7.158) 7.936 2.300 ( 4.187 0.000 0.529) 4.220 2.351 ( -0.251 0.000 1.321) 1.344 2.496 ( 2.108 0.000 -2.410) 3.201 2.552 ( -2.298 0.000 -1.242) 2.612 2.555 ( 0.752 0.000 5.012) 5.068 2.567 ( -0.346 0.000 4.517) 4.530 2.794 ( 2.109 0.000 -2.527) 3.291 2.840 ( 0.162 0.000 1.263) 1.273 2.846 ( -2.229 0.000 -3.125) 3.839 2.847 ( -0.333 0.000 1.474) 1.512 3.066 ( 0.034 0.000 -1.695) 1.695 3.069 ( -0.146 0.000 -2.057) 2.062 3.555 ( 0.339 0.000 -0.345) 0.484 3.563 ( -0.312 0.000 -0.462) 0.557 3.668 ( 0.187 0.000 -1.927) 1.936 3.674 ( -0.269 0.000 -2.076) 2.093 3.699 ( 0.485 0.000 -0.884) 1.008 3.710 ( -0.458 0.000 -0.407) 0.612 3.771 ( -0.058 0.000 -3.501) 3.502 3.773 ( -0.227 0.000 -2.850) 2.859 3.820 ( 1.403 0.000 0.785) 1.608 3.850 ( -1.060 0.000 -0.020) 1.061 4.137 ( 0.787 0.000 1.882) 2.040 4.157 ( -0.535 0.000 0.594) 0.799 4.168 ( 0.248 0.000 0.943) 0.975 4.182 ( -0.685 0.000 -0.267) 0.736 4.353 ( 0.639 0.000 0.818) 1.038 4.366 ( -0.520 0.000 0.449) 0.687 4.615 ( 0.727 0.000 -0.138) 0.740 4.632 ( -0.651 0.000 -0.529) 0.839 4.721 ( 0.260 0.000 0.336) 0.425 4.727 ( -0.209 0.000 0.283) 0.351 5.296 ( 0.303 0.000 0.164) 0.344 5.302 ( -0.270 0.000 -0.052) 0.275 5.471 ( 0.120 0.000 -0.073) 0.140 5.474 ( -0.121 0.000 -0.157) 0.198 8.045 ( 0.275 0.000 0.291) 0.401 8.053 ( -0.337 0.000 0.013) 0.338 8.118 ( 0.548 0.000 0.426) 0.695 8.130 ( -0.495 0.000 0.119) 0.509 8.201 ( 0.837 0.000 0.464) 0.957 8.213 ( 0.242 0.000 -0.277) 0.368 8.221 ( -0.384 0.000 -0.434) 0.579 8.222 ( -0.856 0.000 0.060) 0.858 8.959 ( 0.059 0.000 0.142) 0.154 8.962 ( -0.159 0.000 0.067) 0.172 8.966 ( 0.147 0.000 -0.242) 0.283 8.969 ( -0.171 0.000 -0.350) 0.390 9.023 ( 0.106 0.000 -0.158) 0.191 9.025 ( -0.051 0.000 -0.246) 0.252 9.163 ( 0.063 0.000 0.598) 0.602 9.164 ( -0.083 0.000 0.579) 0.585 9.556 ( 0.159 0.000 -0.056) 0.169 9.561 ( -0.217 0.000 -0.155) 0.266 9.934 ( 0.449 0.000 0.339) 0.562 9.946 ( -0.592 0.000 -0.145) 0.609 10.063 ( 0.096 0.000 0.092) 0.133 10.066 ( -0.132 0.000 -0.006) 0.132 10.172 ( 0.110 0.000 -0.065) 0.127 10.174 ( -0.051 0.000 -0.131) 0.140 10.428 ( 1.121 0.000 0.464) 1.213 10.458 ( -0.916 0.000 0.598) 1.094 10.471 ( 2.155 0.000 -0.462) 2.204 10.499 ( 1.890 0.000 0.179) 1.898 10.528 ( -2.269 0.000 -1.053) 2.502 10.538 ( -0.664 0.000 0.113) 0.674 10.564 ( 2.629 0.000 -1.101) 2.851 10.644 ( -3.336 0.000 -2.596) 4.228 ======================= Grid point 48 (21/30) ======================= q-point: ( 0.00 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.507 ( 0.000 5.747 3.828) 6.905 0.591 ( 0.000 3.089 6.901) 7.560 0.687 ( 0.000 3.883 -0.194) 3.888 0.739 ( 0.000 -0.371 -3.099) 3.121 0.757 ( 0.000 3.564 -0.463) 3.594 0.792 ( 0.000 -0.016 4.738) 4.738 0.911 ( 0.000 -1.655 -2.313) 2.844 0.992 ( 0.000 0.474 1.621) 1.689 1.028 ( 0.000 2.592 3.261) 4.165 1.078 ( 0.000 3.064 -3.905) 4.964 1.103 ( 0.000 1.890 -0.267) 1.909 1.146 ( 0.000 -1.635 5.819) 6.044 1.174 ( 0.000 -5.197 -0.614) 5.233 1.256 ( 0.000 -5.418 0.850) 5.484 1.313 ( 0.000 3.350 0.972) 3.488 1.352 ( 0.000 -4.387 -0.751) 4.451 1.422 ( 0.000 -6.235 2.550) 6.736 1.428 ( 0.000 -8.516 -0.518) 8.532 1.471 ( 0.000 3.494 2.730) 4.434 1.566 ( 0.000 0.705 2.963) 3.045 1.583 ( 0.000 0.427 -3.041) 3.070 1.663 ( 0.000 -0.385 -2.470) 2.500 1.670 ( 0.000 -8.819 -1.872) 9.015 1.767 ( 0.000 -5.102 -2.196) 5.555 1.890 ( 0.000 8.911 -1.351) 9.013 1.893 ( 0.000 6.914 -0.638) 6.943 2.174 ( 0.000 -0.629 6.527) 6.557 2.194 ( 0.000 0.812 3.603) 3.693 2.194 ( 0.000 -0.841 -0.161) 0.856 2.330 ( 0.000 -2.040 -0.314) 2.064 2.426 ( 0.000 -4.150 0.187) 4.154 2.511 ( 0.000 -5.871 0.530) 5.895 2.618 ( 0.000 5.947 2.826) 6.584 2.654 ( 0.000 7.007 1.386) 7.142 2.812 ( 0.000 4.192 -1.789) 4.558 2.876 ( 0.000 2.826 -1.415) 3.160 2.884 ( 0.000 2.062 -0.235) 2.076 2.891 ( 0.000 3.827 1.498) 4.109 3.090 ( 0.000 1.994 -1.899) 2.754 3.105 ( 0.000 3.038 -2.611) 4.006 3.440 ( 0.000 -8.259 0.097) 8.260 3.461 ( 0.000 -7.856 -0.306) 7.862 3.619 ( 0.000 -6.640 -0.415) 6.653 3.642 ( 0.000 -6.573 -0.255) 6.578 3.678 ( 0.000 0.609 -1.917) 2.011 3.690 ( 0.000 0.872 -2.401) 2.554 3.756 ( 0.000 -0.770 -3.074) 3.169 3.763 ( 0.000 -1.203 -2.580) 2.846 3.908 ( 0.000 7.165 0.247) 7.170 3.960 ( 0.000 7.279 -0.911) 7.336 4.128 ( 0.000 -0.651 1.902) 2.010 4.163 ( 0.000 -0.428 0.827) 0.932 4.184 ( 0.000 2.023 0.217) 2.035 4.209 ( 0.000 2.104 -0.882) 2.282 4.332 ( 0.000 -1.274 0.656) 1.433 4.343 ( 0.000 -2.790 0.356) 2.813 4.617 ( 0.000 1.051 0.576) 1.199 4.649 ( 0.000 0.958 -0.184) 0.976 4.708 ( 0.000 -0.912 0.616) 1.100 4.728 ( 0.000 -0.251 0.315) 0.403 5.312 ( 0.000 1.943 0.220) 1.956 5.321 ( 0.000 1.534 -0.085) 1.537 5.453 ( 0.000 -1.605 0.014) 1.605 5.458 ( 0.000 -1.692 -0.138) 1.697 8.036 ( 0.000 -0.522 0.334) 0.620 8.049 ( 0.000 -0.636 -0.173) 0.659 8.087 ( 0.000 -1.795 0.633) 1.904 8.111 ( 0.000 -2.022 -0.037) 2.023 8.215 ( 0.000 1.902 0.315) 1.928 8.227 ( 0.000 1.491 -0.216) 1.506 8.249 ( 0.000 1.906 -0.294) 1.929 8.256 ( 0.000 1.800 -0.161) 1.808 8.957 ( 0.000 -0.137 0.041) 0.143 8.961 ( 0.000 -0.124 -0.114) 0.169 8.970 ( 0.000 0.282 -0.101) 0.299 8.975 ( 0.000 0.139 -0.291) 0.322 9.038 ( 0.000 1.802 -0.032) 1.802 9.042 ( 0.000 1.853 -0.222) 1.866 9.167 ( 0.000 0.127 0.376) 0.397 9.169 ( 0.000 0.023 0.380) 0.381 9.555 ( 0.000 0.514 0.082) 0.520 9.559 ( 0.000 0.016 0.011) 0.019 9.838 ( 0.000 -7.146 0.506) 7.163 9.856 ( 0.000 -7.375 -0.132) 7.376 10.122 ( 0.000 3.679 -0.016) 3.679 10.126 ( 0.000 3.842 -0.196) 3.847 10.184 ( 0.000 1.164 -0.355) 1.217 10.184 ( 0.000 0.848 -0.211) 0.874 10.422 ( 0.000 0.069 0.037) 0.078 10.429 ( 0.000 -0.081 -0.138) 0.160 10.477 ( 0.000 0.236 0.140) 0.275 10.483 ( 0.000 0.455 0.809) 0.928 10.507 ( 0.000 -0.262 -0.587) 0.643 10.538 ( 0.000 -1.070 0.005) 1.070 10.586 ( 0.000 1.334 -0.697) 1.505 10.672 ( 0.000 -1.133 -2.707) 2.934 ======================= Grid point 49 (22/30) ======================= q-point: ( 0.33 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.533 ( 1.070 2.015 4.521) 5.064 0.552 ( -1.888 2.857 6.550) 7.391 0.644 ( 0.412 4.771 2.124) 5.239 0.710 ( -3.586 4.975 -0.058) 6.133 0.814 ( 4.018 -2.041 -0.761) 4.570 0.870 ( 1.916 1.251 -1.076) 2.529 0.903 ( 1.437 -1.710 -1.270) 2.569 0.979 ( -3.062 2.957 1.044) 4.383 1.015 ( 1.915 3.660 -0.367) 4.147 1.066 ( -1.836 5.595 -1.250) 6.020 1.130 ( 1.081 -5.022 0.308) 5.146 1.148 ( -0.043 -6.995 1.903) 7.250 1.193 ( 1.621 -2.877 3.569) 4.863 1.225 ( -1.459 -3.885 2.405) 4.797 1.323 ( 0.749 2.659 0.410) 2.793 1.344 ( -0.752 -1.485 -0.379) 1.707 1.405 ( -1.491 -3.164 -0.292) 3.510 1.410 ( -1.193 -6.507 0.713) 6.654 1.500 ( 2.479 0.839 2.511) 3.627 1.541 ( -1.242 1.828 1.750) 2.819 1.617 ( 1.835 -1.421 -1.496) 2.761 1.651 ( -1.058 -3.394 -2.678) 4.451 1.697 ( 2.185 -5.683 -1.465) 6.262 1.748 ( -1.855 -5.107 -1.937) 5.768 1.885 ( -0.043 7.525 -1.039) 7.596 1.891 ( -0.384 7.235 -1.441) 7.387 2.118 ( -1.152 1.171 4.398) 4.694 2.140 ( -2.599 0.416 6.080) 6.625 2.290 ( 4.011 -1.562 0.248) 4.312 2.344 ( -0.447 -1.703 -0.131) 1.766 2.436 ( 1.631 -5.083 -0.050) 5.338 2.486 ( -2.183 -5.722 -0.042) 6.125 2.634 ( 1.107 6.489 2.593) 7.075 2.651 ( -0.387 7.017 1.819) 7.259 2.826 ( 1.257 3.202 -2.035) 3.997 2.859 ( -1.492 1.779 -2.460) 3.382 2.882 ( 0.086 3.798 1.302) 4.016 2.888 ( -0.278 3.763 1.430) 4.035 3.092 ( 0.217 2.236 -1.962) 2.983 3.100 ( -0.387 2.734 -2.367) 3.637 3.446 ( 0.471 -8.123 0.035) 8.136 3.456 ( -0.415 -7.924 -0.165) 7.937 3.625 ( 0.476 -6.634 -0.452) 6.666 3.636 ( -0.498 -6.592 -0.374) 6.621 3.682 ( 0.320 0.755 -2.068) 2.225 3.688 ( -0.186 0.847 -2.283) 2.442 3.756 ( 0.014 -0.861 -2.893) 3.018 3.759 ( -0.251 -1.068 -2.622) 2.843 3.923 ( 1.211 7.228 0.078) 7.329 3.949 ( -0.971 7.289 -0.506) 7.371 4.137 ( 0.780 -0.710 1.573) 1.894 4.156 ( -0.763 -0.825 1.069) 1.551 4.187 ( 0.490 2.374 -0.149) 2.429 4.202 ( -0.657 2.179 -0.611) 2.357 4.335 ( 0.240 -1.712 0.576) 1.822 4.340 ( -0.207 -2.454 0.433) 2.501 4.626 ( 0.755 1.098 0.339) 1.375 4.643 ( -0.598 1.113 -0.078) 1.266 4.712 ( 0.406 -0.888 0.571) 1.131 4.723 ( -0.445 -0.495 0.395) 0.774 5.314 ( 0.208 1.853 0.144) 1.870 5.319 ( -0.163 1.651 -0.006) 1.659 5.454 ( 0.090 -1.649 -0.044) 1.653 5.457 ( -0.115 -1.691 -0.118) 1.699 8.039 ( 0.316 -0.449 0.272) 0.613 8.047 ( -0.254 -0.462 0.009) 0.527 8.091 ( 0.427 -2.034 0.468) 2.131 8.104 ( -0.583 -2.095 0.136) 2.178 8.224 ( 0.682 1.788 0.149) 1.920 8.231 ( 0.270 1.590 -0.255) 1.633 8.243 ( -0.422 1.876 -0.156) 1.929 8.248 ( -0.639 1.860 -0.127) 1.970 8.957 ( 0.139 -0.060 0.103) 0.183 8.962 ( -0.152 0.023 0.045) 0.160 8.968 ( 0.102 0.074 -0.214) 0.249 8.973 ( -0.191 0.141 -0.283) 0.369 9.039 ( 0.096 1.824 -0.130) 1.831 9.041 ( -0.061 1.818 -0.224) 1.832 9.167 ( 0.039 0.087 0.377) 0.389 9.168 ( -0.077 0.037 0.376) 0.386 9.555 ( 0.063 0.405 0.061) 0.414 9.557 ( -0.097 0.159 0.027) 0.189 9.842 ( 0.364 -7.172 0.389) 7.191 9.851 ( -0.421 -7.277 0.082) 7.290 10.123 ( 0.056 3.747 -0.037) 3.748 10.125 ( -0.103 3.832 -0.135) 3.836 10.183 ( 0.021 0.938 -0.252) 0.971 10.184 ( -0.032 0.950 -0.276) 0.990 10.431 ( 1.217 0.326 0.428) 1.330 10.460 ( 0.962 -0.170 0.055) 0.978 10.468 ( -0.145 0.037 0.435) 0.460 10.504 ( 1.522 0.203 -0.191) 1.547 10.514 ( -1.099 -0.540 -0.113) 1.230 10.548 ( 1.731 0.100 -1.100) 2.053 10.565 ( -0.419 0.509 -0.766) 1.011 10.634 ( -3.193 -0.974 -2.325) 4.069 ======================= Grid point 51 (23/30) ======================= q-point: ( 0.00 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.572 ( 0.000 2.080 5.278) 5.673 0.608 ( 0.000 -1.389 5.224) 5.405 0.773 ( 0.000 5.044 0.806) 5.108 0.784 ( 0.000 4.424 0.989) 4.533 0.835 ( 0.000 3.236 -1.576) 3.599 0.855 ( 0.000 1.656 0.498) 1.729 0.914 ( 0.000 2.280 -0.328) 2.304 0.981 ( 0.000 -5.404 0.039) 5.404 1.047 ( 0.000 -0.195 1.893) 1.903 1.059 ( 0.000 1.074 -1.990) 2.261 1.082 ( 0.000 2.337 2.415) 3.361 1.129 ( 0.000 -1.999 2.119) 2.913 1.158 ( 0.000 -3.553 1.045) 3.704 1.199 ( 0.000 -2.475 1.530) 2.910 1.242 ( 0.000 -3.965 -0.289) 3.976 1.261 ( 0.000 -3.451 -0.415) 3.476 1.367 ( 0.000 0.841 1.484) 1.705 1.372 ( 0.000 3.233 -4.278) 5.363 1.449 ( 0.000 -6.263 -1.669) 6.482 1.492 ( 0.000 -7.776 -5.735) 9.662 1.598 ( 0.000 2.896 6.445) 7.066 1.637 ( 0.000 4.821 3.050) 5.704 1.651 ( 0.000 -1.178 3.003) 3.226 1.706 ( 0.000 -2.556 1.532) 2.980 2.026 ( 0.000 6.745 -0.987) 6.816 2.071 ( 0.000 9.269 -1.739) 9.431 2.134 ( 0.000 -4.110 -0.220) 4.116 2.203 ( 0.000 2.251 4.916) 5.407 2.214 ( 0.000 -0.106 5.184) 5.186 2.238 ( 0.000 -5.900 -3.826) 7.032 2.346 ( 0.000 -3.170 2.120) 3.814 2.379 ( 0.000 -6.329 0.583) 6.356 2.740 ( 0.000 5.686 1.058) 5.783 2.775 ( 0.000 3.683 -0.485) 3.715 2.873 ( 0.000 -0.664 -1.298) 1.458 2.873 ( 0.000 1.020 -1.687) 1.971 2.993 ( 0.000 6.540 0.983) 6.614 3.004 ( 0.000 7.445 0.571) 7.466 3.100 ( 0.000 -2.786 -1.145) 3.012 3.127 ( 0.000 -3.311 -1.878) 3.807 3.345 ( 0.000 1.477 0.012) 1.477 3.372 ( 0.000 1.008 -0.418) 1.091 3.465 ( 0.000 -8.541 -0.389) 8.549 3.486 ( 0.000 -8.642 -0.455) 8.654 3.699 ( 0.000 1.372 -2.110) 2.517 3.710 ( 0.000 0.907 -2.543) 2.699 3.736 ( 0.000 -1.284 -2.306) 2.640 3.739 ( 0.000 -0.988 -2.714) 2.889 4.024 ( 0.000 4.610 0.346) 4.623 4.070 ( 0.000 2.013 -0.501) 2.074 4.110 ( 0.000 0.461 0.519) 0.694 4.147 ( 0.000 -1.343 -0.150) 1.351 4.228 ( 0.000 2.410 0.247) 2.422 4.256 ( 0.000 2.357 -0.832) 2.500 4.282 ( 0.000 -3.180 0.444) 3.211 4.299 ( 0.000 -2.078 -0.239) 2.092 4.643 ( 0.000 1.487 1.306) 1.979 4.664 ( 0.000 -0.167 1.099) 1.112 4.695 ( 0.000 0.288 0.504) 0.581 4.715 ( 0.000 -1.107 0.428) 1.187 5.358 ( 0.000 2.660 0.082) 2.661 5.360 ( 0.000 2.368 -0.000) 2.368 5.413 ( 0.000 -2.380 0.055) 2.381 5.416 ( 0.000 -2.548 -0.017) 2.548 8.030 ( 0.000 0.091 0.283) 0.297 8.038 ( 0.000 -0.521 0.031) 0.522 8.062 ( 0.000 -0.410 0.382) 0.560 8.075 ( 0.000 -1.496 0.036) 1.497 8.248 ( 0.000 1.165 0.015) 1.165 8.252 ( 0.000 0.720 -0.157) 0.737 8.279 ( 0.000 0.996 -0.238) 1.024 8.282 ( 0.000 0.698 -0.224) 0.733 8.956 ( 0.000 0.048 -0.016) 0.051 8.958 ( 0.000 -0.143 -0.095) 0.172 8.973 ( 0.000 0.068 -0.072) 0.099 8.974 ( 0.000 -0.110 -0.148) 0.184 9.089 ( 0.000 3.236 -0.037) 3.236 9.093 ( 0.000 3.146 -0.174) 3.151 9.150 ( 0.000 -2.229 0.082) 2.231 9.150 ( 0.000 -2.038 0.013) 2.038 9.590 ( 0.000 3.713 0.344) 3.729 9.597 ( 0.000 4.250 0.193) 4.254 9.697 ( 0.000 -6.993 0.490) 7.010 9.712 ( 0.000 -7.264 0.131) 7.265 10.175 ( 0.000 1.756 -0.072) 1.758 10.181 ( 0.000 1.570 -0.396) 1.619 10.197 ( 0.000 0.381 -0.331) 0.505 10.201 ( 0.000 0.341 -0.670) 0.752 10.424 ( 0.000 0.082 0.067) 0.106 10.426 ( 0.000 -0.159 0.024) 0.160 10.484 ( 0.000 0.406 -0.153) 0.434 10.489 ( 0.000 -0.047 0.079) 0.092 10.506 ( 0.000 0.344 0.151) 0.376 10.519 ( 0.000 -0.866 0.441) 0.972 10.614 ( 0.000 1.552 -1.416) 2.101 10.645 ( 0.000 -1.594 -2.066) 2.609 ======================= Grid point 52 (24/30) ======================= q-point: ( 0.33 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.588 ( 2.323 4.664 4.997) 7.219 0.668 ( 1.061 3.342 2.709) 4.431 0.686 ( -1.355 1.932 2.628) 3.532 0.784 ( -1.707 3.479 0.977) 3.996 0.828 ( -2.862 -3.957 -1.474) 5.101 0.840 ( -1.169 4.186 -0.950) 4.449 0.908 ( 2.662 -2.503 3.093) 4.787 0.974 ( -1.744 -7.625 0.117) 7.822 1.028 ( -0.097 0.057 0.238) 0.263 1.059 ( -1.816 4.535 1.152) 5.019 1.112 ( 1.790 -4.126 3.802) 5.889 1.134 ( 2.246 5.621 -0.258) 6.059 1.155 ( 0.736 -2.852 1.881) 3.495 1.208 ( -1.611 5.238 -0.665) 5.521 1.264 ( 2.786 -4.491 0.536) 5.312 1.298 ( 0.598 -4.845 -0.725) 4.935 1.360 ( 0.092 1.500 -0.946) 1.775 1.377 ( -0.436 1.204 -4.407) 4.589 1.446 ( 0.817 -7.083 -2.449) 7.538 1.479 ( -1.301 -8.350 -4.325) 9.493 1.607 ( 0.808 3.442 5.799) 6.792 1.627 ( -0.854 4.436 4.239) 6.195 1.666 ( 1.261 -1.591 2.807) 3.465 1.694 ( -1.058 -2.348 2.083) 3.313 2.027 ( 0.336 7.031 -0.887) 7.095 2.048 ( -1.508 7.980 -1.378) 8.237 2.124 ( -0.075 -1.899 1.626) 2.501 2.148 ( -2.346 -1.022 2.834) 3.819 2.259 ( 2.723 -0.230 1.653) 3.194 2.287 ( 1.604 -2.721 -0.796) 3.257 2.334 ( -0.443 -4.275 2.085) 4.777 2.361 ( -1.617 -6.094 0.531) 6.327 2.763 ( 1.686 5.976 0.748) 6.255 2.783 ( 0.200 5.411 -0.138) 5.416 2.859 ( -0.747 -1.564 -1.265) 2.146 2.863 ( -0.786 -0.361 -1.567) 1.789 2.995 ( 0.168 6.854 0.918) 6.917 3.000 ( -0.273 7.326 0.713) 7.366 3.105 ( 0.489 -2.882 -1.281) 3.191 3.119 ( -0.670 -3.135 -1.653) 3.607 3.353 ( 0.609 1.303 -0.106) 1.442 3.366 ( -0.505 1.079 -0.319) 1.233 3.470 ( 0.420 -8.548 -0.447) 8.570 3.481 ( -0.420 -8.592 -0.480) 8.615 3.704 ( 0.363 1.391 -2.221) 2.646 3.710 ( -0.071 1.240 -2.454) 2.751 3.735 ( -0.072 -1.373 -2.410) 2.774 3.736 ( -0.195 -1.174 -2.635) 2.891 4.042 ( 1.384 4.716 0.091) 4.916 4.069 ( -0.646 4.392 -0.583) 4.477 4.110 ( 0.527 -1.794 0.648) 1.979 4.133 ( -1.165 -1.740 0.057) 2.095 4.235 ( 0.575 2.486 0.017) 2.551 4.249 ( -0.599 2.422 -0.508) 2.546 4.286 ( 0.359 -2.904 0.309) 2.943 4.294 ( -0.357 -2.356 -0.033) 2.383 4.654 ( 0.899 1.628 1.021) 2.122 4.669 ( -0.057 1.236 0.694) 1.418 4.690 ( 0.072 -1.056 0.854) 1.360 4.705 ( -0.810 -1.314 0.601) 1.656 5.360 ( 0.104 2.701 0.074) 2.704 5.361 ( 0.032 2.563 0.033) 2.563 5.413 ( -0.012 -2.546 0.017) 2.547 5.414 ( -0.119 -2.625 -0.020) 2.627 8.036 ( 0.473 0.253 0.262) 0.597 8.043 ( 0.173 0.036 0.038) 0.180 8.058 ( -0.135 -1.097 0.396) 1.174 8.067 ( -0.635 -1.534 0.127) 1.665 8.255 ( 0.610 1.142 -0.039) 1.296 8.258 ( 0.509 0.840 -0.181) 0.999 8.272 ( -0.605 0.902 -0.158) 1.097 8.274 ( -0.636 0.680 -0.190) 0.950 8.958 ( 0.264 0.185 0.014) 0.323 8.962 ( 0.262 -0.103 -0.088) 0.295 8.968 ( -0.316 0.026 -0.054) 0.321 8.971 ( -0.301 -0.242 -0.151) 0.415 9.091 ( 0.103 3.270 -0.083) 3.273 9.092 ( -0.041 3.226 -0.152) 3.230 9.149 ( -0.030 -2.234 0.058) 2.235 9.149 ( -0.057 -2.153 0.026) 2.154 9.592 ( 0.145 3.858 0.301) 3.872 9.595 ( -0.149 4.126 0.226) 4.135 9.701 ( 0.300 -7.056 0.408) 7.074 9.708 ( -0.312 -7.188 0.230) 7.199 10.178 ( 0.184 1.856 -0.165) 1.873 10.181 ( -0.070 1.852 -0.365) 1.889 10.196 ( -0.014 0.128 -0.316) 0.341 10.198 ( -0.208 0.185 -0.513) 0.584 10.439 ( 1.490 0.501 0.328) 1.606 10.450 ( 1.843 -0.612 0.134) 1.946 10.477 ( -1.509 0.676 0.573) 1.750 10.492 ( -1.427 -0.885 0.305) 1.706 10.523 ( 2.445 0.840 -0.594) 2.653 10.539 ( 3.029 -0.758 -0.950) 3.264 10.585 ( -2.475 1.308 -1.207) 3.049 10.611 ( -2.869 -1.379 -1.772) 3.643 ======================= Grid point 60 (25/30) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.528 ( 0.000 0.000 6.917) 6.917 0.636 ( 0.000 0.000 -0.249) 0.249 0.644 ( 0.000 0.000 0.093) 0.093 0.661 ( 0.000 0.000 -4.636) 4.636 0.762 ( 0.000 0.000 5.776) 5.776 0.875 ( 0.000 0.000 1.757) 1.757 0.918 ( 0.000 0.000 -1.596) 1.596 0.926 ( 0.000 0.000 -6.007) 6.007 0.932 ( 0.000 0.000 -3.459) 3.459 0.957 ( 0.000 0.000 -3.765) 3.765 1.155 ( 0.000 0.000 7.417) 7.417 1.288 ( 0.000 0.000 -5.260) 5.260 1.289 ( 0.000 0.000 3.105) 3.105 1.297 ( 0.000 0.000 2.967) 2.967 1.387 ( 0.000 0.000 4.422) 4.422 1.396 ( 0.000 0.000 4.923) 4.923 1.471 ( 0.000 0.000 1.873) 1.873 1.511 ( 0.000 0.000 -6.265) 6.265 1.518 ( 0.000 0.000 0.180) 0.180 1.566 ( 0.000 0.000 0.730) 0.730 1.597 ( 0.000 0.000 -0.246) 0.246 1.600 ( 0.000 0.000 -0.424) 0.424 1.707 ( 0.000 0.000 -0.482) 0.482 1.724 ( 0.000 0.000 0.192) 0.192 1.762 ( 0.000 0.000 -4.216) 4.216 1.770 ( 0.000 0.000 -2.203) 2.203 2.196 ( 0.000 0.000 0.636) 0.636 2.209 ( 0.000 0.000 -0.281) 0.281 2.328 ( 0.000 0.000 5.097) 5.097 2.389 ( 0.000 0.000 -0.494) 0.494 2.465 ( 0.000 0.000 3.397) 3.397 2.543 ( 0.000 0.000 -2.921) 2.921 2.640 ( 0.000 0.000 3.096) 3.096 2.648 ( 0.000 0.000 2.318) 2.318 2.738 ( 0.000 0.000 0.177) 0.177 2.788 ( 0.000 0.000 -4.015) 4.015 2.849 ( 0.000 0.000 0.221) 0.221 2.860 ( 0.000 0.000 -0.556) 0.556 3.034 ( 0.000 0.000 -0.849) 0.849 3.037 ( 0.000 0.000 -1.026) 1.026 3.550 ( 0.000 0.000 0.280) 0.280 3.558 ( 0.000 0.000 -0.341) 0.341 3.643 ( 0.000 0.000 -0.447) 0.447 3.647 ( 0.000 0.000 -0.810) 0.810 3.667 ( 0.000 0.000 -0.737) 0.737 3.682 ( 0.000 0.000 -2.062) 2.062 3.743 ( 0.000 0.000 0.175) 0.175 3.749 ( 0.000 0.000 -0.471) 0.471 3.826 ( 0.000 0.000 1.105) 1.105 3.846 ( 0.000 0.000 -0.854) 0.854 4.159 ( 0.000 0.000 0.256) 0.256 4.161 ( 0.000 0.000 0.482) 0.482 4.185 ( 0.000 0.000 0.289) 0.289 4.191 ( 0.000 0.000 0.120) 0.120 4.361 ( 0.000 0.000 0.612) 0.612 4.371 ( 0.000 0.000 -0.322) 0.322 4.612 ( 0.000 0.000 0.467) 0.467 4.625 ( 0.000 0.000 -0.688) 0.688 4.725 ( 0.000 0.000 0.324) 0.324 4.730 ( 0.000 0.000 -0.125) 0.125 5.297 ( 0.000 0.000 0.241) 0.241 5.302 ( 0.000 0.000 -0.193) 0.193 5.470 ( 0.000 0.000 0.066) 0.066 5.472 ( 0.000 0.000 -0.120) 0.120 8.049 ( 0.000 0.000 0.219) 0.219 8.053 ( 0.000 0.000 -0.193) 0.193 8.123 ( 0.000 0.000 0.516) 0.516 8.132 ( 0.000 0.000 -0.338) 0.338 8.209 ( 0.000 0.000 0.861) 0.861 8.210 ( 0.000 0.000 0.138) 0.138 8.216 ( 0.000 0.000 -0.391) 0.391 8.225 ( 0.000 0.000 -0.578) 0.578 8.961 ( 0.000 0.000 0.072) 0.072 8.962 ( 0.000 0.000 0.019) 0.019 8.962 ( 0.000 0.000 -0.074) 0.074 8.965 ( 0.000 0.000 -0.233) 0.233 9.022 ( 0.000 0.000 -0.027) 0.027 9.022 ( 0.000 0.000 -0.078) 0.078 9.172 ( 0.000 0.000 0.284) 0.284 9.173 ( 0.000 0.000 0.147) 0.147 9.556 ( 0.000 0.000 0.118) 0.118 9.559 ( 0.000 0.000 -0.198) 0.198 9.937 ( 0.000 0.000 0.334) 0.334 9.944 ( 0.000 0.000 -0.384) 0.384 10.065 ( 0.000 0.000 0.099) 0.099 10.066 ( 0.000 0.000 -0.067) 0.067 10.171 ( 0.000 0.000 0.034) 0.034 10.172 ( 0.000 0.000 -0.082) 0.082 10.423 ( 0.000 0.000 0.078) 0.078 10.425 ( 0.000 0.000 -0.162) 0.162 10.483 ( 0.000 0.000 0.510) 0.510 10.496 ( 0.000 0.000 -0.677) 0.677 10.501 ( 0.000 0.000 1.219) 1.219 10.528 ( 0.000 0.000 -1.326) 1.326 10.588 ( 0.000 0.000 1.462) 1.462 10.628 ( 0.000 0.000 -2.294) 2.294 ======================= Grid point 61 (26/30) ======================= q-point: ( 0.33 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.540 ( 1.613 0.000 2.507) 2.980 0.605 ( -3.900 0.000 -3.280) 5.096 0.647 ( 2.293 0.000 3.831) 4.464 0.690 ( 0.249 0.000 2.079) 2.094 0.783 ( 3.086 0.000 1.260) 3.333 0.860 ( -1.685 0.000 1.248) 2.096 0.905 ( -1.269 0.000 -6.946) 7.061 0.920 ( -2.315 0.000 -4.031) 4.648 0.939 ( 2.717 0.000 1.838) 3.280 0.977 ( 0.510 0.000 -0.476) 0.697 1.190 ( 3.670 0.000 3.050) 4.771 1.277 ( -2.401 0.000 -3.425) 4.183 1.304 ( 1.020 0.000 2.321) 2.535 1.311 ( 0.700 0.000 1.992) 2.111 1.374 ( 0.117 0.000 0.763) 0.772 1.390 ( 0.803 0.000 6.517) 6.566 1.434 ( -4.466 0.000 -3.909) 5.935 1.437 ( -2.912 0.000 6.139) 6.795 1.531 ( 1.665 0.000 -2.595) 3.083 1.563 ( -0.850 0.000 -1.354) 1.598 1.620 ( 1.571 0.000 0.260) 1.592 1.633 ( 0.796 0.000 -1.125) 1.378 1.708 ( 0.246 0.000 -0.278) 0.371 1.718 ( -0.515 0.000 0.051) 0.518 1.767 ( 0.314 0.000 -3.130) 3.146 1.771 ( -0.017 0.000 -2.450) 2.450 2.186 ( 0.471 0.000 2.402) 2.447 2.211 ( -1.048 0.000 0.040) 1.049 2.350 ( 1.839 0.000 3.803) 4.224 2.382 ( -0.816 0.000 1.026) 1.311 2.476 ( 1.262 0.000 0.560) 1.381 2.517 ( -2.079 0.000 -2.323) 3.117 2.642 ( 0.202 0.000 2.817) 2.824 2.646 ( -0.141 0.000 2.441) 2.445 2.751 ( 1.092 0.000 -0.836) 1.375 2.776 ( -0.996 0.000 -2.942) 3.106 2.852 ( 0.222 0.000 0.088) 0.239 2.857 ( -0.229 0.000 -0.334) 0.405 3.035 ( 0.086 0.000 -0.867) 0.872 3.037 ( -0.039 0.000 -0.959) 0.959 3.553 ( 0.232 0.000 0.165) 0.285 3.557 ( -0.093 0.000 -0.149) 0.176 3.643 ( 0.049 0.000 -0.532) 0.535 3.645 ( -0.109 0.000 -0.710) 0.718 3.668 ( 0.147 0.000 -1.126) 1.135 3.675 ( -0.475 0.000 -1.778) 1.840 3.745 ( 0.190 0.000 0.056) 0.198 3.748 ( -0.096 0.000 -0.270) 0.287 3.835 ( 0.697 0.000 0.659) 0.959 3.846 ( -0.176 0.000 -0.337) 0.380 4.157 ( -0.077 0.000 0.113) 0.136 4.158 ( -0.160 0.000 0.031) 0.163 4.185 ( 0.065 0.000 0.549) 0.553 4.188 ( -0.210 0.000 0.371) 0.426 4.364 ( 0.230 0.000 0.356) 0.423 4.369 ( -0.185 0.000 -0.108) 0.214 4.616 ( 0.269 0.000 0.168) 0.317 4.622 ( -0.255 0.000 -0.412) 0.484 4.727 ( 0.135 0.000 0.213) 0.252 4.729 ( -0.076 0.000 -0.012) 0.077 5.299 ( 0.112 0.000 0.136) 0.176 5.301 ( -0.077 0.000 -0.082) 0.112 5.470 ( 0.020 0.000 0.010) 0.023 5.471 ( -0.062 0.000 -0.084) 0.105 8.050 ( 0.121 0.000 0.159) 0.199 8.052 ( -0.059 0.000 -0.072) 0.093 8.126 ( 0.267 0.000 0.334) 0.428 8.131 ( -0.121 0.000 -0.104) 0.159 8.210 ( 0.009 0.000 -0.013) 0.016 8.212 ( 0.272 0.000 0.480) 0.551 8.213 ( -0.236 0.000 -0.289) 0.374 8.220 ( -0.379 0.000 -0.244) 0.451 8.962 ( 0.069 0.000 0.089) 0.113 8.963 ( 0.052 0.000 -0.040) 0.066 8.963 ( -0.008 0.000 -0.015) 0.017 8.964 ( -0.059 0.000 -0.166) 0.176 9.020 ( -0.034 0.000 -0.055) 0.065 9.021 ( -0.077 0.000 -0.128) 0.150 9.172 ( 0.015 0.000 0.247) 0.247 9.173 ( -0.050 0.000 0.178) 0.185 9.556 ( 0.047 0.000 0.040) 0.062 9.558 ( -0.094 0.000 -0.116) 0.149 9.939 ( 0.148 0.000 0.174) 0.228 9.942 ( -0.151 0.000 -0.181) 0.236 10.065 ( 0.021 0.000 0.059) 0.063 10.066 ( -0.049 0.000 -0.023) 0.054 10.171 ( 0.033 0.000 -0.006) 0.033 10.172 ( -0.017 0.000 -0.065) 0.067 10.439 ( 1.613 0.000 0.643) 1.736 10.454 ( 2.076 0.000 -0.684) 2.185 10.481 ( -1.594 0.000 1.032) 1.899 10.504 ( -1.977 0.000 -1.167) 2.296 10.509 ( 2.142 0.000 0.774) 2.278 10.529 ( 2.476 0.000 -1.003) 2.671 10.564 ( -1.821 0.000 1.084) 2.120 10.597 ( -2.593 0.000 -1.953) 3.247 ======================= Grid point 63 (27/30) ======================= q-point: ( 0.00 0.20 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.600 ( 0.000 5.266 4.729) 7.078 0.671 ( 0.000 3.322 -2.330) 4.057 0.685 ( 0.000 4.631 0.727) 4.687 0.719 ( 0.000 3.776 0.163) 3.779 0.761 ( 0.000 0.294 4.222) 4.232 0.851 ( 0.000 -2.345 -3.100) 3.887 0.886 ( 0.000 2.042 4.015) 4.504 0.960 ( 0.000 0.991 -2.558) 2.743 0.985 ( 0.000 5.304 -3.571) 6.394 1.027 ( 0.000 6.483 -5.600) 8.567 1.123 ( 0.000 -3.265 4.698) 5.721 1.183 ( 0.000 -8.336 -0.561) 8.355 1.251 ( 0.000 -3.895 3.827) 5.460 1.277 ( 0.000 -2.220 0.869) 2.384 1.348 ( 0.000 -2.633 2.576) 3.684 1.370 ( 0.000 -3.190 1.546) 3.545 1.411 ( 0.000 -8.218 -0.599) 8.240 1.450 ( 0.000 -6.779 -1.217) 6.887 1.477 ( 0.000 -4.138 -3.399) 5.355 1.509 ( 0.000 -3.484 -1.470) 3.781 1.604 ( 0.000 4.375 2.946) 5.274 1.663 ( 0.000 4.751 -0.380) 4.766 1.683 ( 0.000 -0.666 2.212) 2.310 1.715 ( 0.000 -2.302 -1.904) 2.987 1.858 ( 0.000 9.040 -1.064) 9.102 1.867 ( 0.000 7.442 -1.509) 7.593 2.185 ( 0.000 -1.511 0.558) 1.611 2.206 ( 0.000 -0.548 -1.151) 1.275 2.317 ( 0.000 -0.902 5.300) 5.376 2.381 ( 0.000 -1.883 1.264) 2.267 2.414 ( 0.000 -3.902 1.179) 4.076 2.484 ( 0.000 -5.452 -2.773) 6.117 2.687 ( 0.000 4.290 2.597) 5.015 2.697 ( 0.000 4.469 1.609) 4.750 2.780 ( 0.000 3.926 -0.500) 3.958 2.810 ( 0.000 2.074 -3.021) 3.665 2.917 ( 0.000 6.203 1.618) 6.411 2.921 ( 0.000 5.418 1.202) 5.549 3.044 ( 0.000 0.756 -1.925) 2.068 3.048 ( 0.000 1.504 -2.289) 2.739 3.445 ( 0.000 -7.909 0.377) 7.918 3.454 ( 0.000 -7.787 -0.412) 7.797 3.607 ( 0.000 -6.198 -0.226) 6.202 3.620 ( 0.000 -6.280 -1.358) 6.425 3.653 ( 0.000 0.759 -0.491) 0.904 3.656 ( 0.000 0.856 -0.839) 1.199 3.725 ( 0.000 -1.047 -0.211) 1.068 3.731 ( 0.000 -1.283 -0.719) 1.471 3.920 ( 0.000 6.934 0.809) 6.981 3.939 ( 0.000 6.960 -1.013) 7.034 4.160 ( 0.000 -1.561 1.145) 1.936 4.172 ( 0.000 -1.276 0.067) 1.278 4.187 ( 0.000 2.005 0.032) 2.006 4.193 ( 0.000 2.208 -0.620) 2.293 4.341 ( 0.000 -2.041 0.241) 2.055 4.344 ( 0.000 -2.554 -0.116) 2.557 4.631 ( 0.000 1.727 0.675) 1.854 4.643 ( 0.000 1.712 -0.442) 1.769 4.721 ( 0.000 -0.504 0.552) 0.748 4.729 ( 0.000 -0.236 -0.212) 0.317 5.316 ( 0.000 1.816 0.166) 1.824 5.319 ( 0.000 1.674 -0.109) 1.678 5.454 ( 0.000 -1.591 0.062) 1.592 5.456 ( 0.000 -1.620 -0.096) 1.623 8.041 ( 0.000 -0.552 0.205) 0.589 8.045 ( 0.000 -0.581 -0.170) 0.605 8.099 ( 0.000 -1.847 0.509) 1.916 8.108 ( 0.000 -1.948 -0.281) 1.968 8.222 ( 0.000 1.463 0.240) 1.482 8.225 ( 0.000 1.435 -0.076) 1.437 8.246 ( 0.000 2.020 0.050) 2.021 8.251 ( 0.000 1.848 -0.334) 1.878 8.958 ( 0.000 -0.154 0.038) 0.159 8.959 ( 0.000 -0.133 -0.068) 0.150 8.969 ( 0.000 0.303 -0.005) 0.303 8.970 ( 0.000 0.265 -0.149) 0.304 9.038 ( 0.000 1.803 -0.013) 1.803 9.038 ( 0.000 1.837 -0.097) 1.839 9.173 ( 0.000 -0.198 0.191) 0.275 9.174 ( 0.000 -0.232 0.071) 0.243 9.557 ( 0.000 0.571 0.097) 0.579 9.558 ( 0.000 0.386 -0.045) 0.388 9.846 ( 0.000 -7.093 0.338) 7.101 9.852 ( 0.000 -7.117 -0.249) 7.121 10.122 ( 0.000 3.650 0.011) 3.650 10.123 ( 0.000 3.667 -0.088) 3.668 10.180 ( 0.000 0.825 -0.050) 0.827 10.181 ( 0.000 0.774 -0.103) 0.781 10.424 ( 0.000 0.087 0.081) 0.119 10.426 ( 0.000 0.052 -0.128) 0.138 10.482 ( 0.000 -0.055 0.385) 0.389 10.492 ( 0.000 -0.305 -0.440) 0.535 10.507 ( 0.000 0.510 0.985) 1.109 10.529 ( 0.000 0.043 -0.916) 0.917 10.588 ( 0.000 0.037 0.965) 0.965 10.621 ( 0.000 -0.635 -2.083) 2.178 ======================= Grid point 64 (28/30) ======================= q-point: ( 0.33 0.20 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.617 ( 1.590 4.933 3.639) 6.333 0.655 ( -1.606 2.657 1.815) 3.597 0.690 ( 0.021 5.006 -0.555) 5.037 0.716 ( -0.753 3.647 1.638) 4.068 0.778 ( 3.302 -0.361 2.124) 3.943 0.853 ( -1.257 -1.241 -0.305) 1.793 0.890 ( 0.538 0.949 -1.858) 2.154 0.920 ( -2.845 2.821 -6.005) 7.219 1.003 ( 2.049 5.190 0.586) 5.610 1.040 ( -0.472 5.231 -1.023) 5.351 1.156 ( 3.398 -4.894 2.726) 6.552 1.204 ( 1.170 -10.151 1.239) 10.293 1.249 ( -0.842 -2.832 1.638) 3.378 1.269 ( -1.070 -2.865 0.789) 3.158 1.309 ( -1.154 -0.869 -0.367) 1.491 1.331 ( -2.665 -2.954 -1.582) 4.281 1.420 ( 0.920 -5.514 2.633) 6.179 1.446 ( -1.117 -5.930 2.601) 6.571 1.493 ( 1.428 -4.321 -3.297) 5.619 1.514 ( -0.222 -4.090 -2.529) 4.814 1.613 ( 1.218 4.150 0.995) 4.438 1.646 ( -1.362 3.110 -0.764) 3.481 1.703 ( 1.243 -0.320 1.823) 2.230 1.719 ( -0.070 -1.623 0.021) 1.625 1.856 ( -0.018 8.605 -1.146) 8.681 1.861 ( -0.407 7.761 -1.379) 7.893 2.180 ( 0.387 -0.941 1.686) 1.970 2.202 ( -0.993 -1.280 -0.193) 1.631 2.333 ( 1.606 -1.475 3.603) 4.212 2.368 ( -1.218 -1.766 1.149) 2.434 2.429 ( 1.285 -4.196 0.177) 4.392 2.464 ( -1.639 -4.948 -1.936) 5.560 2.694 ( 0.401 4.664 2.138) 5.147 2.698 ( 0.032 4.739 1.697) 5.034 2.786 ( 0.523 3.279 -1.081) 3.492 2.801 ( -0.710 2.376 -2.362) 3.425 2.918 ( 0.102 5.938 1.593) 6.149 2.920 ( -0.099 5.588 1.352) 5.750 3.045 ( 0.054 0.879 -2.001) 2.186 3.047 ( -0.104 1.253 -2.181) 2.518 3.448 ( 0.243 -7.878 0.196) 7.884 3.453 ( -0.130 -7.817 -0.199) 7.821 3.609 ( 0.181 -6.166 -0.560) 6.194 3.615 ( -0.378 -6.197 -1.116) 6.308 3.655 ( 0.121 0.872 -0.579) 1.054 3.656 ( -0.032 0.885 -0.765) 1.170 3.726 ( 0.110 -1.198 -0.293) 1.239 3.729 ( -0.149 -1.316 -0.543) 1.431 3.928 ( 0.617 6.930 0.392) 6.969 3.938 ( -0.208 6.946 -0.537) 6.970 4.161 ( 0.134 -1.430 0.729) 1.611 4.168 ( -0.403 -1.522 0.074) 1.576 4.186 ( 0.163 2.315 0.111) 2.324 4.192 ( -0.207 2.059 -0.361) 2.101 4.342 ( 0.091 -2.168 0.149) 2.175 4.344 ( -0.067 -2.423 -0.030) 2.424 4.634 ( 0.287 1.754 0.380) 1.818 4.640 ( -0.222 1.757 -0.190) 1.781 4.722 ( 0.167 -0.511 0.371) 0.653 4.727 ( -0.191 -0.365 -0.022) 0.413 5.317 ( 0.085 1.797 0.100) 1.801 5.318 ( -0.033 1.726 -0.038) 1.726 5.454 ( 0.006 -1.615 0.015) 1.615 5.455 ( -0.064 -1.629 -0.065) 1.632 8.044 ( 0.176 -0.461 0.154) 0.517 8.046 ( 0.009 -0.461 -0.072) 0.466 8.100 ( 0.096 -2.054 0.328) 2.083 8.104 ( -0.260 -2.088 -0.089) 2.106 8.226 ( 0.310 1.566 0.061) 1.597 8.228 ( 0.228 1.591 -0.105) 1.611 8.241 ( -0.254 1.917 0.070) 1.935 8.245 ( -0.445 1.809 -0.183) 1.872 8.959 ( 0.185 -0.079 0.111) 0.230 8.962 ( 0.163 -0.057 -0.091) 0.195 8.966 ( -0.167 0.157 0.013) 0.229 8.968 ( -0.183 0.187 -0.170) 0.312 9.037 ( -0.007 1.863 -0.047) 1.864 9.038 ( -0.045 1.858 -0.104) 1.862 9.173 ( 0.006 -0.216 0.158) 0.268 9.173 ( -0.051 -0.233 0.098) 0.258 9.557 ( 0.015 0.535 0.062) 0.538 9.558 ( -0.049 0.443 -0.008) 0.446 9.848 ( 0.126 -7.098 0.199) 7.102 9.851 ( -0.127 -7.109 -0.093) 7.110 10.122 ( 0.011 3.665 -0.007) 3.665 10.123 ( -0.030 3.676 -0.059) 3.677 10.180 ( 0.012 0.783 -0.062) 0.785 10.181 ( -0.020 0.769 -0.099) 0.775 10.442 ( 1.678 0.225 0.577) 1.789 10.454 ( 2.073 -0.029 -0.502) 2.133 10.484 ( -1.604 0.295 0.958) 1.892 10.502 ( -1.020 -0.214 -0.488) 1.151 10.511 ( 1.235 0.206 0.232) 1.273 10.526 ( 2.383 -0.196 -0.977) 2.583 10.564 ( -1.905 0.002 0.742) 2.045 10.591 ( -2.514 -0.545 -1.767) 3.121 ======================= Grid point 66 (29/30) ======================= q-point: ( 0.00 0.40 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.678 ( 0.000 2.155 4.700) 5.171 0.704 ( 0.000 -0.784 3.271) 3.364 0.769 ( 0.000 3.842 -1.395) 4.088 0.780 ( 0.000 0.782 -3.287) 3.379 0.813 ( 0.000 7.246 1.133) 7.334 0.828 ( 0.000 1.559 -1.094) 1.905 0.973 ( 0.000 -1.187 3.426) 3.626 0.981 ( 0.000 -6.392 0.713) 6.431 1.044 ( 0.000 3.612 0.990) 3.745 1.048 ( 0.000 2.764 -0.266) 2.777 1.122 ( 0.000 6.784 -1.505) 6.949 1.170 ( 0.000 5.420 -1.870) 5.733 1.174 ( 0.000 -3.172 0.729) 3.255 1.197 ( 0.000 -6.858 1.305) 6.981 1.247 ( 0.000 -6.450 1.764) 6.687 1.300 ( 0.000 -2.096 0.159) 2.102 1.301 ( 0.000 -3.531 3.099) 4.698 1.343 ( 0.000 -7.006 -6.964) 9.878 1.366 ( 0.000 -1.916 -1.201) 2.261 1.407 ( 0.000 -4.948 -3.022) 5.798 1.685 ( 0.000 2.980 2.865) 4.134 1.708 ( 0.000 0.281 1.551) 1.576 1.717 ( 0.000 2.399 2.626) 3.557 1.730 ( 0.000 1.448 0.356) 1.492 2.006 ( 0.000 6.688 -0.506) 6.708 2.021 ( 0.000 7.351 -1.999) 7.618 2.134 ( 0.000 -3.563 0.531) 3.602 2.167 ( 0.000 -4.319 -2.692) 5.089 2.309 ( 0.000 0.212 4.177) 4.182 2.319 ( 0.000 -1.969 4.270) 4.702 2.363 ( 0.000 -1.930 -0.831) 2.101 2.378 ( 0.000 -4.320 -1.191) 4.481 2.770 ( 0.000 3.305 1.347) 3.569 2.780 ( 0.000 2.723 0.393) 2.751 2.846 ( 0.000 2.073 -0.783) 2.216 2.847 ( 0.000 1.494 -0.906) 1.748 3.021 ( 0.000 4.032 1.737) 4.391 3.033 ( 0.000 4.367 2.074) 4.834 3.064 ( 0.000 0.549 -2.141) 2.210 3.082 ( 0.000 0.488 -2.403) 2.452 3.343 ( 0.000 -0.020 0.104) 0.106 3.355 ( 0.000 -0.063 -0.916) 0.918 3.455 ( 0.000 -8.655 -0.223) 8.658 3.465 ( 0.000 -8.768 -1.106) 8.837 3.673 ( 0.000 1.161 -0.496) 1.263 3.676 ( 0.000 0.998 -0.784) 1.270 3.706 ( 0.000 -0.930 -0.590) 1.102 3.707 ( 0.000 -1.153 -0.631) 1.315 4.035 ( 0.000 4.552 0.699) 4.605 4.053 ( 0.000 3.932 -0.951) 4.045 4.123 ( 0.000 -1.744 0.705) 1.881 4.138 ( 0.000 -2.042 -0.651) 2.143 4.233 ( 0.000 2.541 0.267) 2.555 4.241 ( 0.000 2.508 -0.549) 2.568 4.287 ( 0.000 -3.035 0.188) 3.041 4.292 ( 0.000 -2.722 -0.304) 2.739 4.668 ( 0.000 1.857 0.984) 2.102 4.679 ( 0.000 1.538 0.061) 1.540 4.706 ( 0.000 -0.804 0.627) 1.020 4.717 ( 0.000 -1.068 -0.267) 1.101 5.360 ( 0.000 2.509 0.045) 2.509 5.360 ( 0.000 2.417 0.002) 2.417 5.414 ( 0.000 -2.358 0.053) 2.359 5.415 ( 0.000 -2.411 -0.031) 2.411 8.035 ( 0.000 -0.000 0.169) 0.169 8.038 ( 0.000 -0.167 -0.071) 0.181 8.070 ( 0.000 -0.921 0.289) 0.965 8.074 ( 0.000 -1.282 -0.130) 1.288 8.249 ( 0.000 0.952 0.069) 0.955 8.250 ( 0.000 0.840 -0.059) 0.842 8.276 ( 0.000 0.917 -0.066) 0.920 8.277 ( 0.000 0.746 -0.199) 0.772 8.956 ( 0.000 -0.028 0.011) 0.030 8.957 ( 0.000 -0.086 -0.053) 0.101 8.971 ( 0.000 0.036 -0.029) 0.047 8.972 ( 0.000 -0.015 -0.078) 0.079 9.089 ( 0.000 3.249 0.003) 3.249 9.090 ( 0.000 3.225 -0.094) 3.227 9.150 ( 0.000 -2.351 0.001) 2.351 9.150 ( 0.000 -2.273 0.002) 2.273 9.596 ( 0.000 3.968 0.233) 3.975 9.599 ( 0.000 4.175 -0.013) 4.175 9.706 ( 0.000 -7.035 0.353) 7.044 9.711 ( 0.000 -7.109 -0.149) 7.111 10.174 ( 0.000 1.663 -0.005) 1.663 10.176 ( 0.000 1.630 -0.140) 1.636 10.192 ( 0.000 0.217 -0.116) 0.246 10.193 ( 0.000 0.254 -0.183) 0.314 10.425 ( 0.000 0.068 0.063) 0.093 10.426 ( 0.000 -0.025 -0.024) 0.035 10.482 ( 0.000 0.082 0.062) 0.103 10.486 ( 0.000 -0.282 -0.252) 0.379 10.518 ( 0.000 0.595 0.755) 0.962 10.527 ( 0.000 -0.291 0.092) 0.305 10.593 ( 0.000 0.502 -0.333) 0.603 10.606 ( 0.000 -0.829 -1.455) 1.675 ======================= Grid point 67 (30/30) ======================= q-point: ( 0.33 0.40 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 3.09e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.681 ( 0.558 2.534 3.527) 4.378 0.712 ( -1.964 3.348 0.734) 3.950 0.736 ( 1.543 -2.146 1.085) 2.858 0.773 ( -0.765 0.155 -3.052) 3.150 0.825 ( -0.325 2.819 2.254) 3.625 0.830 ( -0.065 6.902 1.876) 7.153 0.964 ( 0.597 -4.486 1.989) 4.943 0.993 ( -0.708 -7.394 0.418) 7.440 1.041 ( 0.489 5.408 -0.295) 5.438 1.054 ( 0.274 5.087 -1.081) 5.207 1.125 ( 1.087 6.960 0.520) 7.063 1.162 ( -1.092 6.905 -1.113) 7.079 1.194 ( 0.807 -5.750 1.622) 6.029 1.198 ( 0.163 -5.732 0.592) 5.764 1.262 ( 1.046 -6.023 0.150) 6.115 1.283 ( -0.992 -2.004 -3.099) 3.822 1.310 ( 0.889 -2.715 2.204) 3.608 1.342 ( -1.759 -2.158 -0.418) 2.815 1.367 ( 1.654 -6.291 -3.817) 7.542 1.398 ( -0.963 -5.797 -3.359) 6.769 1.694 ( 0.766 3.114 2.613) 4.136 1.709 ( -0.434 2.713 1.949) 3.368 1.719 ( 0.648 0.513 1.977) 2.142 1.730 ( -0.187 0.870 0.968) 1.315 2.008 ( 0.216 7.251 -0.601) 7.279 2.016 ( -0.400 7.730 -1.315) 7.851 2.132 ( 0.118 -4.453 0.054) 4.455 2.148 ( -1.259 -4.802 -1.437) 5.168 2.315 ( 0.740 0.120 3.012) 3.104 2.328 ( 0.148 -1.135 2.664) 2.899 2.356 ( -0.185 -2.816 -0.131) 2.825 2.368 ( -0.814 -3.996 -0.429) 4.101 2.786 ( 1.121 3.829 1.024) 4.119 2.791 ( 0.716 3.690 0.490) 3.791 2.836 ( -0.686 0.964 -0.714) 1.382 2.838 ( -0.687 1.139 -0.762) 1.533 3.023 ( 0.228 4.190 1.824) 4.576 3.029 ( -0.293 4.393 1.996) 4.834 3.068 ( 0.333 0.456 -2.182) 2.254 3.077 ( -0.437 0.459 -2.313) 2.398 3.347 ( 0.286 -0.053 -0.147) 0.326 3.353 ( -0.198 -0.066 -0.659) 0.691 3.456 ( 0.153 -8.692 -0.495) 8.707 3.461 ( -0.287 -8.739 -0.936) 8.794 3.676 ( 0.205 1.294 -0.563) 1.426 3.678 ( 0.087 1.229 -0.715) 1.424 3.704 ( -0.110 -1.168 -0.592) 1.314 3.705 ( -0.150 -1.275 -0.613) 1.423 4.045 ( 0.757 4.803 0.319) 4.872 4.055 ( -0.010 4.689 -0.622) 4.730 4.121 ( -0.015 -2.475 0.443) 2.514 4.129 ( -0.646 -2.430 -0.351) 2.539 4.236 ( 0.197 2.631 0.088) 2.640 4.240 ( -0.149 2.599 -0.334) 2.625 4.289 ( 0.131 -2.966 0.078) 2.970 4.291 ( -0.074 -2.803 -0.172) 2.809 4.672 ( 0.355 1.947 0.663) 2.087 4.679 ( -0.125 1.917 0.089) 1.923 4.706 ( 0.104 -1.193 0.576) 1.329 4.712 ( -0.367 -1.196 0.016) 1.251 5.361 ( 0.086 2.614 0.039) 2.616 5.361 ( 0.068 2.573 0.015) 2.574 5.413 ( -0.062 -2.504 0.027) 2.505 5.414 ( -0.101 -2.528 -0.018) 2.530 8.040 ( 0.395 0.236 0.155) 0.485 8.043 ( 0.300 0.176 -0.053) 0.352 8.065 ( -0.284 -1.327 0.241) 1.379 8.068 ( -0.460 -1.477 -0.051) 1.547 8.255 ( 0.478 1.023 0.009) 1.129 8.255 ( 0.455 0.953 -0.083) 1.059 8.269 ( -0.499 0.803 -0.042) 0.946 8.270 ( -0.541 0.689 -0.142) 0.888 8.959 ( 0.285 0.041 0.046) 0.292 8.960 ( 0.304 -0.080 -0.087) 0.326 8.967 ( -0.331 0.021 0.019) 0.332 8.968 ( -0.306 -0.092 -0.106) 0.337 9.089 ( 0.040 3.317 -0.026) 3.317 9.090 ( -0.001 3.304 -0.077) 3.305 9.149 ( -0.051 -2.399 -0.001) 2.399 9.149 ( -0.047 -2.360 -0.000) 2.360 9.597 ( 0.050 4.031 0.171) 4.035 9.598 ( -0.061 4.135 0.047) 4.136 9.707 ( 0.110 -7.059 0.229) 7.064 9.710 ( -0.113 -7.096 -0.022) 7.097 10.175 ( 0.061 1.750 -0.045) 1.751 10.176 ( 0.007 1.746 -0.125) 1.750 10.191 ( -0.046 0.119 -0.103) 0.164 10.192 ( -0.073 0.134 -0.157) 0.220 10.447 ( 1.860 0.281 0.360) 1.915 10.452 ( 2.039 -0.188 -0.049) 2.048 10.490 ( -1.416 0.294 0.598) 1.565 10.496 ( -1.082 -0.371 0.021) 1.144 10.517 ( 1.504 0.349 -0.027) 1.544 10.522 ( 1.921 -0.224 -0.584) 2.020 10.567 ( -2.148 0.400 -0.255) 2.200 10.579 ( -2.341 -0.712 -1.218) 2.734 =================== 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 3/12960 10.0 1.498 2.591 1.454 0.000 0.000 0.000 3/12960 20.0 0.540 1.225 0.565 0.000 0.000 0.000 3/12960 30.0 0.333 0.929 0.378 0.000 0.000 0.000 3/12960 40.0 0.244 0.784 0.291 0.000 0.000 0.000 3/12960 50.0 0.194 0.686 0.239 0.000 0.000 0.000 3/12960 60.0 0.161 0.611 0.203 0.000 0.000 0.000 3/12960 70.0 0.138 0.550 0.177 0.000 0.000 0.000 3/12960 80.0 0.121 0.501 0.157 0.000 0.000 0.000 3/12960 90.0 0.109 0.460 0.141 0.000 0.000 0.000 3/12960 100.0 0.098 0.426 0.128 0.000 0.000 0.000 3/12960 110.0 0.090 0.397 0.118 0.000 0.000 0.000 3/12960 120.0 0.084 0.372 0.109 0.000 0.000 0.000 3/12960 130.0 0.078 0.350 0.101 0.000 0.000 0.000 3/12960 140.0 0.073 0.330 0.094 0.000 0.000 0.000 3/12960 150.0 0.069 0.313 0.089 0.000 0.000 0.000 3/12960 160.0 0.066 0.298 0.084 0.000 0.000 0.000 3/12960 170.0 0.062 0.284 0.079 0.000 0.000 0.000 3/12960 180.0 0.060 0.271 0.075 0.000 0.000 0.000 3/12960 190.0 0.057 0.260 0.071 0.000 0.000 0.000 3/12960 200.0 0.055 0.249 0.068 0.000 0.000 0.000 3/12960 210.0 0.053 0.240 0.065 0.000 0.000 0.000 3/12960 220.0 0.051 0.231 0.062 0.000 0.000 0.000 3/12960 230.0 0.049 0.222 0.060 0.000 0.000 0.000 3/12960 240.0 0.048 0.215 0.057 0.000 0.000 0.000 3/12960 250.0 0.046 0.207 0.055 0.000 0.000 0.000 3/12960 260.0 0.045 0.201 0.053 0.000 0.000 0.000 3/12960 270.0 0.043 0.194 0.051 0.000 0.000 0.000 3/12960 280.0 0.042 0.188 0.050 0.000 0.000 0.000 3/12960 290.0 0.041 0.183 0.048 0.000 0.000 0.000 3/12960 300.0 0.040 0.178 0.047 0.000 0.000 0.000 3/12960 310.0 0.039 0.173 0.045 0.000 0.000 0.000 3/12960 320.0 0.038 0.168 0.044 0.000 0.000 0.000 3/12960 330.0 0.037 0.164 0.043 0.000 0.000 0.000 3/12960 340.0 0.036 0.159 0.041 0.000 0.000 0.000 3/12960 350.0 0.035 0.155 0.040 0.000 0.000 0.000 3/12960 360.0 0.035 0.152 0.039 0.000 0.000 0.000 3/12960 370.0 0.034 0.148 0.038 0.000 0.000 0.000 3/12960 380.0 0.033 0.144 0.037 0.000 0.000 0.000 3/12960 390.0 0.033 0.141 0.036 0.000 0.000 0.000 3/12960 400.0 0.032 0.138 0.036 0.000 0.000 0.000 3/12960 410.0 0.031 0.135 0.035 0.000 0.000 0.000 3/12960 420.0 0.031 0.132 0.034 0.000 0.000 0.000 3/12960 430.0 0.030 0.129 0.033 0.000 0.000 0.000 3/12960 440.0 0.030 0.127 0.033 0.000 0.000 0.000 3/12960 450.0 0.029 0.124 0.032 0.000 0.000 0.000 3/12960 460.0 0.029 0.122 0.031 0.000 0.000 0.000 3/12960 470.0 0.028 0.119 0.031 0.000 0.000 0.000 3/12960 480.0 0.028 0.117 0.030 0.000 0.000 0.000 3/12960 490.0 0.027 0.115 0.029 0.000 0.000 0.000 3/12960 500.0 0.027 0.113 0.029 0.000 0.000 0.000 3/12960 510.0 0.026 0.111 0.028 0.000 0.000 0.000 3/12960 520.0 0.026 0.109 0.028 0.000 0.000 0.000 3/12960 530.0 0.026 0.107 0.027 0.000 0.000 0.000 3/12960 540.0 0.025 0.105 0.027 0.000 0.000 0.000 3/12960 550.0 0.025 0.103 0.026 0.000 0.000 0.000 3/12960 560.0 0.025 0.102 0.026 0.000 0.000 0.000 3/12960 570.0 0.024 0.100 0.026 0.000 0.000 0.000 3/12960 580.0 0.024 0.099 0.025 0.000 0.000 0.000 3/12960 590.0 0.024 0.097 0.025 0.000 0.000 0.000 3/12960 600.0 0.023 0.096 0.024 0.000 0.000 0.000 3/12960 610.0 0.023 0.094 0.024 0.000 0.000 0.000 3/12960 620.0 0.023 0.093 0.024 0.000 0.000 0.000 3/12960 630.0 0.022 0.091 0.023 0.000 0.000 0.000 3/12960 640.0 0.022 0.090 0.023 0.000 0.000 0.000 3/12960 650.0 0.022 0.089 0.023 0.000 0.000 0.000 3/12960 660.0 0.022 0.087 0.022 0.000 0.000 0.000 3/12960 670.0 0.021 0.086 0.022 0.000 0.000 0.000 3/12960 680.0 0.021 0.085 0.022 0.000 0.000 0.000 3/12960 690.0 0.021 0.084 0.021 0.000 0.000 0.000 3/12960 700.0 0.021 0.083 0.021 0.000 0.000 0.000 3/12960 710.0 0.020 0.082 0.021 0.000 0.000 0.000 3/12960 720.0 0.020 0.081 0.020 0.000 0.000 0.000 3/12960 730.0 0.020 0.080 0.020 0.000 0.000 0.000 3/12960 740.0 0.020 0.079 0.020 0.000 0.000 0.000 3/12960 750.0 0.020 0.078 0.020 0.000 0.000 0.000 3/12960 760.0 0.019 0.077 0.019 0.000 0.000 0.000 3/12960 770.0 0.019 0.076 0.019 0.000 0.000 0.000 3/12960 780.0 0.019 0.075 0.019 0.000 0.000 0.000 3/12960 790.0 0.019 0.074 0.019 0.000 0.000 0.000 3/12960 800.0 0.019 0.073 0.018 0.000 0.000 0.000 3/12960 810.0 0.018 0.072 0.018 0.000 0.000 0.000 3/12960 820.0 0.018 0.071 0.018 0.000 0.000 0.000 3/12960 830.0 0.018 0.071 0.018 0.000 0.000 0.000 3/12960 840.0 0.018 0.070 0.018 0.000 0.000 0.000 3/12960 850.0 0.018 0.069 0.017 0.000 0.000 0.000 3/12960 860.0 0.017 0.068 0.017 0.000 0.000 0.000 3/12960 870.0 0.017 0.068 0.017 0.000 0.000 0.000 3/12960 880.0 0.017 0.067 0.017 0.000 0.000 0.000 3/12960 890.0 0.017 0.066 0.017 0.000 0.000 0.000 3/12960 900.0 0.017 0.065 0.017 0.000 0.000 0.000 3/12960 910.0 0.017 0.065 0.016 0.000 0.000 0.000 3/12960 920.0 0.017 0.064 0.016 0.000 0.000 0.000 3/12960 930.0 0.016 0.063 0.016 0.000 0.000 0.000 3/12960 940.0 0.016 0.063 0.016 0.000 0.000 0.000 3/12960 950.0 0.016 0.062 0.016 0.000 0.000 0.000 3/12960 960.0 0.016 0.062 0.016 0.000 0.000 0.000 3/12960 970.0 0.016 0.061 0.015 0.000 0.000 0.000 3/12960 980.0 0.016 0.060 0.015 0.000 0.000 0.000 3/12960 990.0 0.016 0.060 0.015 0.000 0.000 0.000 3/12960 1000.0 0.015 0.059 0.015 0.000 0.000 0.000 3/12960 Thermal conductivity related properties were written into "kappa-m359.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:36:50]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|