----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 10:19:18]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.280375789999999 0.000000000000000 0.000000000000000 b 0.000000000000000 7.415354379999999 0.000000000000000 c 0.000000000000000 0.000000000000000 14.891794089999999 Atomic positions (fractional): *1 Tl 0.81111941547582 0.75000000000000 0.06994811262867 204.383 2 Tl 0.18888058452418 0.25000000000000 0.93005188737133 204.383 3 Tl 0.31111941547582 0.75000000000000 0.43005188737133 204.383 4 Tl 0.68888058452418 0.25000000000000 0.56994811262867 204.383 *5 Cs 0.96697505980250 0.25000000000000 0.20157541764680 132.905 6 Cs 0.03302494019750 0.75000000000000 0.79842458235320 132.905 7 Cs 0.46697505980250 0.25000000000000 0.29842458235320 132.905 8 Cs 0.53302494019750 0.75000000000000 0.70157541764680 132.905 *9 Cs 0.82404730981864 0.75000000000000 0.42136463665250 132.905 10 Cs 0.17595269018136 0.25000000000000 0.57863536334750 132.905 11 Cs 0.32404730981864 0.75000000000000 0.07863536334750 132.905 12 Cs 0.67595269018136 0.25000000000000 0.92136463665250 132.905 *13 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 14 Cl 0.00000000000000 0.50000000000000 0.00000000000000 35.453 15 Cl 0.50000000000000 0.50000000000000 0.50000000000000 35.453 16 Cl 0.50000000000000 0.00000000000000 0.50000000000000 35.453 *17 Cl 0.65417401969719 0.49029447346058 0.12320735639970 35.453 18 Cl 0.34582598030281 0.99029447346058 0.87679264360030 35.453 19 Cl 0.15417401969719 0.00970552653942 0.37679264360030 35.453 20 Cl 0.84582598030281 0.50970552653942 0.62320735639970 35.453 21 Cl 0.34582598030281 0.50970552653942 0.87679264360030 35.453 22 Cl 0.65417401969719 0.00970552653942 0.12320735639970 35.453 23 Cl 0.84582598030281 0.99029447346058 0.62320735639970 35.453 24 Cl 0.15417401969719 0.49029447346058 0.37679264360030 35.453 *25 Cl 0.70222615136164 0.75000000000000 0.91270543664256 35.453 26 Cl 0.29777384863836 0.25000000000000 0.08729456335744 35.453 27 Cl 0.20222615136164 0.75000000000000 0.58729456335744 35.453 28 Cl 0.79777384863836 0.25000000000000 0.41270543664256 35.453 *29 Cl 0.97656261507279 0.75000000000000 0.20307298637357 35.453 30 Cl 0.02343738492721 0.25000000000000 0.79692701362643 35.453 31 Cl 0.47656261507279 0.75000000000000 0.29692701362643 35.453 32 Cl 0.52343738492721 0.25000000000000 0.70307298637357 35.453 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.280375789999999 0.000000000000000 0.000000000000000 b 0.000000000000000 7.415354379999999 0.000000000000000 c 0.000000000000000 0.000000000000000 14.891794089999999 Atomic positions (fractional): *1 Tl 0.81111941547582 0.75000000000000 0.06994811262867 204.383 > 1 2 Tl 0.18888058452418 0.25000000000000 0.93005188737133 204.383 > 2 3 Tl 0.31111941547582 0.75000000000000 0.43005188737133 204.383 > 3 4 Tl 0.68888058452418 0.25000000000000 0.56994811262867 204.383 > 4 *5 Cs 0.96697505980250 0.25000000000000 0.20157541764680 132.905 > 5 6 Cs 0.03302494019750 0.75000000000000 0.79842458235320 132.905 > 6 7 Cs 0.46697505980250 0.25000000000000 0.29842458235320 132.905 > 7 8 Cs 0.53302494019750 0.75000000000000 0.70157541764680 132.905 > 8 *9 Cs 0.82404730981864 0.75000000000000 0.42136463665250 132.905 > 9 10 Cs 0.17595269018136 0.25000000000000 0.57863536334750 132.905 > 10 11 Cs 0.32404730981864 0.75000000000000 0.07863536334750 132.905 > 11 12 Cs 0.67595269018136 0.25000000000000 0.92136463665250 132.905 > 12 *13 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 > 13 14 Cl 0.00000000000000 0.50000000000000 0.00000000000000 35.453 > 14 15 Cl 0.50000000000000 0.50000000000000 0.50000000000000 35.453 > 15 16 Cl 0.50000000000000 0.00000000000000 0.50000000000000 35.453 > 16 *17 Cl 0.65417401969719 0.49029447346058 0.12320735639970 35.453 > 17 18 Cl 0.34582598030281 0.99029447346058 0.87679264360030 35.453 > 18 19 Cl 0.15417401969719 0.00970552653942 0.37679264360030 35.453 > 19 20 Cl 0.84582598030281 0.50970552653942 0.62320735639970 35.453 > 20 21 Cl 0.34582598030281 0.50970552653942 0.87679264360030 35.453 > 21 22 Cl 0.65417401969719 0.00970552653942 0.12320735639970 35.453 > 22 23 Cl 0.84582598030281 0.99029447346058 0.62320735639970 35.453 > 23 24 Cl 0.15417401969719 0.49029447346058 0.37679264360030 35.453 > 24 *25 Cl 0.70222615136164 0.75000000000000 0.91270543664256 35.453 > 25 26 Cl 0.29777384863836 0.25000000000000 0.08729456335744 35.453 > 26 27 Cl 0.20222615136164 0.75000000000000 0.58729456335744 35.453 > 27 28 Cl 0.79777384863836 0.25000000000000 0.41270543664256 35.453 > 28 *29 Cl 0.97656261507279 0.75000000000000 0.20307298637357 35.453 > 29 30 Cl 0.02343738492721 0.25000000000000 0.79692701362643 35.453 > 30 31 Cl 0.47656261507279 0.75000000000000 0.29692701362643 35.453 > 31 32 Cl 0.52343738492721 0.25000000000000 0.70307298637357 35.453 > 32 -------------------------------- super cell -------------------------------- Lattice vectors: a 18.560751579999998 0.000000000000000 0.000000000000000 b 0.000000000000000 14.830708759999998 0.000000000000000 c 0.000000000000000 0.000000000000000 14.891794089999999 Atomic positions (fractional): *1 Tl 0.40555970773791 0.37500000000000 0.06994811262867 204.383 > 1 2 Tl 0.90555970773791 0.37500000000000 0.06994811262867 204.383 > 1 3 Tl 0.40555970773791 0.87500000000000 0.06994811262867 204.383 > 1 4 Tl 0.90555970773791 0.87500000000000 0.06994811262867 204.383 > 1 5 Tl 0.09444029226209 0.12500000000000 0.93005188737133 204.383 > 2 6 Tl 0.59444029226209 0.12500000000000 0.93005188737133 204.383 > 2 7 Tl 0.09444029226209 0.62500000000000 0.93005188737133 204.383 > 2 8 Tl 0.59444029226209 0.62500000000000 0.93005188737133 204.383 > 2 9 Tl 0.15555970773791 0.37500000000000 0.43005188737133 204.383 > 3 10 Tl 0.65555970773791 0.37500000000000 0.43005188737133 204.383 > 3 11 Tl 0.15555970773791 0.87500000000000 0.43005188737133 204.383 > 3 12 Tl 0.65555970773791 0.87500000000000 0.43005188737133 204.383 > 3 13 Tl 0.34444029226209 0.12500000000000 0.56994811262867 204.383 > 4 14 Tl 0.84444029226209 0.12500000000000 0.56994811262867 204.383 > 4 15 Tl 0.34444029226209 0.62500000000000 0.56994811262867 204.383 > 4 16 Tl 0.84444029226209 0.62500000000000 0.56994811262867 204.383 > 4 *17 Cs 0.48348752990125 0.12500000000000 0.20157541764680 132.905 > 5 18 Cs 0.98348752990125 0.12500000000000 0.20157541764680 132.905 > 5 19 Cs 0.48348752990125 0.62500000000000 0.20157541764680 132.905 > 5 20 Cs 0.98348752990125 0.62500000000000 0.20157541764680 132.905 > 5 21 Cs 0.01651247009875 0.37500000000000 0.79842458235320 132.905 > 6 22 Cs 0.51651247009875 0.37500000000000 0.79842458235320 132.905 > 6 23 Cs 0.01651247009875 0.87500000000000 0.79842458235320 132.905 > 6 24 Cs 0.51651247009875 0.87500000000000 0.79842458235320 132.905 > 6 25 Cs 0.23348752990125 0.12500000000000 0.29842458235320 132.905 > 7 26 Cs 0.73348752990125 0.12500000000000 0.29842458235320 132.905 > 7 27 Cs 0.23348752990125 0.62500000000000 0.29842458235320 132.905 > 7 28 Cs 0.73348752990125 0.62500000000000 0.29842458235320 132.905 > 7 29 Cs 0.26651247009875 0.37500000000000 0.70157541764680 132.905 > 8 30 Cs 0.76651247009875 0.37500000000000 0.70157541764680 132.905 > 8 31 Cs 0.26651247009875 0.87500000000000 0.70157541764680 132.905 > 8 32 Cs 0.76651247009875 0.87500000000000 0.70157541764680 132.905 > 8 *33 Cs 0.41202365490932 0.37500000000000 0.42136463665250 132.905 > 9 34 Cs 0.91202365490932 0.37500000000000 0.42136463665250 132.905 > 9 35 Cs 0.41202365490932 0.87500000000000 0.42136463665250 132.905 > 9 36 Cs 0.91202365490932 0.87500000000000 0.42136463665250 132.905 > 9 37 Cs 0.08797634509068 0.12500000000000 0.57863536334750 132.905 > 10 38 Cs 0.58797634509068 0.12500000000000 0.57863536334750 132.905 > 10 39 Cs 0.08797634509068 0.62500000000000 0.57863536334750 132.905 > 10 40 Cs 0.58797634509068 0.62500000000000 0.57863536334750 132.905 > 10 41 Cs 0.16202365490932 0.37500000000000 0.07863536334750 132.905 > 11 42 Cs 0.66202365490932 0.37500000000000 0.07863536334750 132.905 > 11 43 Cs 0.16202365490932 0.87500000000000 0.07863536334750 132.905 > 11 44 Cs 0.66202365490932 0.87500000000000 0.07863536334750 132.905 > 11 45 Cs 0.33797634509068 0.12500000000000 0.92136463665250 132.905 > 12 46 Cs 0.83797634509068 0.12500000000000 0.92136463665250 132.905 > 12 47 Cs 0.33797634509068 0.62500000000000 0.92136463665250 132.905 > 12 48 Cs 0.83797634509068 0.62500000000000 0.92136463665250 132.905 > 12 *49 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 > 13 50 Cl 0.50000000000000 0.00000000000000 0.00000000000000 35.453 > 13 51 Cl 0.00000000000000 0.50000000000000 0.00000000000000 35.453 > 13 52 Cl 0.50000000000000 0.50000000000000 0.00000000000000 35.453 > 13 53 Cl 0.00000000000000 0.25000000000000 0.00000000000000 35.453 > 14 54 Cl 0.50000000000000 0.25000000000000 0.00000000000000 35.453 > 14 55 Cl 0.00000000000000 0.75000000000000 0.00000000000000 35.453 > 14 56 Cl 0.50000000000000 0.75000000000000 0.00000000000000 35.453 > 14 57 Cl 0.25000000000000 0.25000000000000 0.50000000000000 35.453 > 15 58 Cl 0.75000000000000 0.25000000000000 0.50000000000000 35.453 > 15 59 Cl 0.25000000000000 0.75000000000000 0.50000000000000 35.453 > 15 60 Cl 0.75000000000000 0.75000000000000 0.50000000000000 35.453 > 15 61 Cl 0.25000000000000 0.00000000000000 0.50000000000000 35.453 > 16 62 Cl 0.75000000000000 0.00000000000000 0.50000000000000 35.453 > 16 63 Cl 0.25000000000000 0.50000000000000 0.50000000000000 35.453 > 16 64 Cl 0.75000000000000 0.50000000000000 0.50000000000000 35.453 > 16 *65 Cl 0.32708700984860 0.24514723673029 0.12320735639970 35.453 > 17 66 Cl 0.82708700984860 0.24514723673029 0.12320735639970 35.453 > 17 67 Cl 0.32708700984860 0.74514723673029 0.12320735639970 35.453 > 17 68 Cl 0.82708700984860 0.74514723673029 0.12320735639970 35.453 > 17 69 Cl 0.17291299015140 0.49514723673029 0.87679264360030 35.453 > 18 70 Cl 0.67291299015140 0.49514723673029 0.87679264360030 35.453 > 18 71 Cl 0.17291299015140 0.99514723673029 0.87679264360030 35.453 > 18 72 Cl 0.67291299015140 0.99514723673029 0.87679264360030 35.453 > 18 73 Cl 0.07708700984860 0.00485276326971 0.37679264360030 35.453 > 19 74 Cl 0.57708700984860 0.00485276326971 0.37679264360030 35.453 > 19 75 Cl 0.07708700984860 0.50485276326971 0.37679264360030 35.453 > 19 76 Cl 0.57708700984860 0.50485276326971 0.37679264360030 35.453 > 19 77 Cl 0.42291299015140 0.25485276326971 0.62320735639970 35.453 > 20 78 Cl 0.92291299015140 0.25485276326971 0.62320735639970 35.453 > 20 79 Cl 0.42291299015140 0.75485276326971 0.62320735639970 35.453 > 20 80 Cl 0.92291299015140 0.75485276326971 0.62320735639970 35.453 > 20 81 Cl 0.17291299015140 0.25485276326971 0.87679264360030 35.453 > 21 82 Cl 0.67291299015140 0.25485276326971 0.87679264360030 35.453 > 21 83 Cl 0.17291299015140 0.75485276326971 0.87679264360030 35.453 > 21 84 Cl 0.67291299015140 0.75485276326971 0.87679264360030 35.453 > 21 85 Cl 0.32708700984860 0.00485276326971 0.12320735639970 35.453 > 22 86 Cl 0.82708700984860 0.00485276326971 0.12320735639970 35.453 > 22 87 Cl 0.32708700984860 0.50485276326971 0.12320735639970 35.453 > 22 88 Cl 0.82708700984860 0.50485276326971 0.12320735639970 35.453 > 22 89 Cl 0.42291299015140 0.49514723673029 0.62320735639970 35.453 > 23 90 Cl 0.92291299015140 0.49514723673029 0.62320735639970 35.453 > 23 91 Cl 0.42291299015140 0.99514723673029 0.62320735639970 35.453 > 23 92 Cl 0.92291299015140 0.99514723673029 0.62320735639970 35.453 > 23 93 Cl 0.07708700984860 0.24514723673029 0.37679264360030 35.453 > 24 94 Cl 0.57708700984860 0.24514723673029 0.37679264360030 35.453 > 24 95 Cl 0.07708700984860 0.74514723673029 0.37679264360030 35.453 > 24 96 Cl 0.57708700984860 0.74514723673029 0.37679264360030 35.453 > 24 *97 Cl 0.35111307568082 0.37500000000000 0.91270543664256 35.453 > 25 98 Cl 0.85111307568082 0.37500000000000 0.91270543664256 35.453 > 25 99 Cl 0.35111307568082 0.87500000000000 0.91270543664256 35.453 > 25 100 Cl 0.85111307568082 0.87500000000000 0.91270543664256 35.453 > 25 101 Cl 0.14888692431918 0.12500000000000 0.08729456335744 35.453 > 26 102 Cl 0.64888692431918 0.12500000000000 0.08729456335744 35.453 > 26 103 Cl 0.14888692431918 0.62500000000000 0.08729456335744 35.453 > 26 104 Cl 0.64888692431918 0.62500000000000 0.08729456335744 35.453 > 26 105 Cl 0.10111307568082 0.37500000000000 0.58729456335744 35.453 > 27 106 Cl 0.60111307568082 0.37500000000000 0.58729456335744 35.453 > 27 107 Cl 0.10111307568082 0.87500000000000 0.58729456335744 35.453 > 27 108 Cl 0.60111307568082 0.87500000000000 0.58729456335744 35.453 > 27 109 Cl 0.39888692431918 0.12500000000000 0.41270543664256 35.453 > 28 110 Cl 0.89888692431918 0.12500000000000 0.41270543664256 35.453 > 28 111 Cl 0.39888692431918 0.62500000000000 0.41270543664256 35.453 > 28 112 Cl 0.89888692431918 0.62500000000000 0.41270543664256 35.453 > 28 *113 Cl 0.48828130753640 0.37500000000000 0.20307298637357 35.453 > 29 114 Cl 0.98828130753640 0.37500000000000 0.20307298637357 35.453 > 29 115 Cl 0.48828130753640 0.87500000000000 0.20307298637357 35.453 > 29 116 Cl 0.98828130753640 0.87500000000000 0.20307298637357 35.453 > 29 117 Cl 0.01171869246360 0.12500000000000 0.79692701362643 35.453 > 30 118 Cl 0.51171869246360 0.12500000000000 0.79692701362643 35.453 > 30 119 Cl 0.01171869246360 0.62500000000000 0.79692701362643 35.453 > 30 120 Cl 0.51171869246360 0.62500000000000 0.79692701362643 35.453 > 30 121 Cl 0.23828130753640 0.37500000000000 0.29692701362643 35.453 > 31 122 Cl 0.73828130753640 0.37500000000000 0.29692701362643 35.453 > 31 123 Cl 0.23828130753640 0.87500000000000 0.29692701362643 35.453 > 31 124 Cl 0.73828130753640 0.87500000000000 0.29692701362643 35.453 > 31 125 Cl 0.26171869246360 0.12500000000000 0.70307298637357 35.453 > 32 126 Cl 0.76171869246360 0.12500000000000 0.70307298637357 35.453 > 32 127 Cl 0.26171869246360 0.62500000000000 0.70307298637357 35.453 > 32 128 Cl 0.76171869246360 0.62500000000000 0.70307298637357 35.453 > 32 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.4161983 0.0000000 0.0000000 0.0000000 3.5526281 0.0000000 0.0000000 0.0000000 3.4163595 -------------------------- Born effective charges -------------------------- 1 Tl 3.2753809 0.0000000 -0.1677091 0.0000000 3.6702376 0.0000000 -0.2953816 0.0000000 2.9374629 2 Tl 3.2753809 0.0000000 -0.1677091 0.0000000 3.6702376 0.0000000 -0.2953816 0.0000000 2.9374629 3 Tl 3.2753809 0.0000000 0.1677091 0.0000000 3.6702376 0.0000000 0.2953816 0.0000000 2.9374629 4 Tl 3.2753809 0.0000000 0.1677091 0.0000000 3.6702376 0.0000000 0.2953816 0.0000000 2.9374629 5 Cs 1.1763621 0.0000000 0.0632665 0.0000000 1.4205185 0.0000000 -0.0142100 0.0000000 1.5478308 6 Cs 1.1763621 0.0000000 0.0632665 0.0000000 1.4205185 0.0000000 -0.0142100 0.0000000 1.5478308 7 Cs 1.1763621 0.0000000 -0.0632665 0.0000000 1.4205185 0.0000000 0.0142100 0.0000000 1.5478308 8 Cs 1.1763621 0.0000000 -0.0632665 0.0000000 1.4205185 0.0000000 0.0142100 0.0000000 1.5478308 9 Cs 1.4560299 0.0000000 -0.1407938 0.0000000 1.3079364 0.0000000 -0.1482341 0.0000000 1.2802989 10 Cs 1.4560299 0.0000000 -0.1407938 0.0000000 1.3079364 0.0000000 -0.1482341 0.0000000 1.2802989 11 Cs 1.4560299 0.0000000 0.1407938 0.0000000 1.3079364 0.0000000 0.1482341 0.0000000 1.2802989 12 Cs 1.4560299 0.0000000 0.1407938 0.0000000 1.3079364 0.0000000 0.1482341 0.0000000 1.2802989 13 Cl -1.3921078 -0.6714959 0.4014410 -0.8984361 -1.8347746 0.4626132 0.5149427 0.3957135 -0.9889581 14 Cl -1.3921078 0.6714959 0.4014410 0.8984361 -1.8347746 -0.4626132 0.5149427 -0.3957135 -0.9889581 15 Cl -1.3921078 0.6714959 -0.4014410 0.8984361 -1.8347746 0.4626132 -0.5149427 0.3957135 -0.9889581 16 Cl -1.3921078 -0.6714959 -0.4014410 -0.8984361 -1.8347746 -0.4626132 -0.5149427 -0.3957135 -0.9889581 17 Cl -1.2371319 -0.3449118 0.2726674 -0.2783885 -1.3520556 0.2351846 0.2470364 0.1904804 -0.9903727 18 Cl -1.2371319 0.3449118 0.2726674 0.2783885 -1.3520556 -0.2351846 0.2470364 -0.1904804 -0.9903727 19 Cl -1.2371319 0.3449118 -0.2726674 0.2783885 -1.3520556 0.2351846 -0.2470364 0.1904804 -0.9903727 20 Cl -1.2371319 -0.3449118 -0.2726674 -0.2783885 -1.3520556 -0.2351846 -0.2470364 -0.1904804 -0.9903727 21 Cl -1.2371319 -0.3449118 0.2726674 -0.2783885 -1.3520556 0.2351846 0.2470364 0.1904804 -0.9903727 22 Cl -1.2371319 0.3449118 0.2726674 0.2783885 -1.3520556 -0.2351846 0.2470364 -0.1904804 -0.9903727 23 Cl -1.2371319 0.3449118 -0.2726674 0.2783885 -1.3520556 0.2351846 -0.2470364 0.1904804 -0.9903727 24 Cl -1.2371319 -0.3449118 -0.2726674 -0.2783885 -1.3520556 -0.2351846 -0.2470364 -0.1904804 -0.9903727 25 Cl -1.1075199 0.0000000 -0.5363987 0.0000000 -0.9586659 0.0000000 -0.1877903 0.0000000 -1.4405992 26 Cl -1.1075199 0.0000000 -0.5363987 0.0000000 -0.9586659 0.0000000 -0.1877903 0.0000000 -1.4405992 27 Cl -1.1075199 0.0000000 0.5363987 0.0000000 -0.9586659 0.0000000 0.1877903 0.0000000 -1.4405992 28 Cl -1.1075199 0.0000000 0.5363987 0.0000000 -0.9586659 0.0000000 0.1877903 0.0000000 -1.4405992 29 Cl -0.9338814 0.0000000 -0.1157258 0.0000000 -0.9011407 0.0000000 -0.2272971 0.0000000 -1.3552899 30 Cl -0.9338814 0.0000000 -0.1157258 0.0000000 -0.9011407 0.0000000 -0.2272971 0.0000000 -1.3552899 31 Cl -0.9338814 0.0000000 0.1157258 0.0000000 -0.9011407 0.0000000 0.2272971 0.0000000 -1.3552899 32 Cl -0.9338814 0.0000000 0.1157258 0.0000000 -0.9011407 0.0000000 0.2272971 0.0000000 -1.3552899 ---------------------------------------------------------------------------- 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: 2459 Number of blocks in projector: 2459 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: 614 Use submatrix version of eigh solver. (1) Block: 500 / 614 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 614 / 614 (1) 104 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 414 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 414 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 339 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 339 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 339 Use standard eigh solver. Tree of FC basis block matrices: - (2459, 2416), data: False |-- (339, 332), data: True |-- (339, 332), data: True |-- (339, 332), data: True |-- (414, 410), data: True |-- (414, 410), data: True |-- (614, 600), data: False |-- (614, 10), data: (614, 24) @ (24, 10) |-- (114, 104), data: True |-- (500, 486), data: False |-- (500, 14), data: (500, 28) @ (28, 14) |-- (250, 236), data: True |-- (250, 236), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 480 - Time: 0.748 Solver_block: 200 / 480 - Time: 0.819 Solver_block: 300 / 480 - Time: 0.633 Solver_block: 400 / 480 - Time: 0.768 Solver_block: 480 / 480 - Time: 0.611 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.835 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) 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: 2459 Number of blocks in projector: 2459 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: 614 Use submatrix version of eigh solver. (1) Block: 500 / 614 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 614 / 614 (1) 104 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 414 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 414 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 339 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 339 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 339 Use standard eigh solver. Tree of FC basis block matrices: - (2459, 2416), data: False |-- (339, 332), data: True |-- (339, 332), data: True |-- (339, 332), data: True |-- (414, 410), data: True |-- (414, 410), data: True |-- (614, 600), data: False |-- (614, 10), data: (614, 24) @ (24, 10) |-- (114, 104), data: True |-- (500, 486), data: False |-- (500, 14), data: (500, 28) @ (28, 14) |-- (250, 236), data: True |-- (250, 236), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 10:19:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:19:54]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.280375789999999 0.000000000000000 0.000000000000000 b 0.000000000000000 7.415354379999999 0.000000000000000 c 0.000000000000000 0.000000000000000 14.891794089999999 Atomic positions (fractional): 1 Tl 0.81111941547582 0.75000000000000 0.06994811262867 204.383 2 Tl 0.18888058452418 0.25000000000000 0.93005188737133 204.383 3 Tl 0.31111941547582 0.75000000000000 0.43005188737133 204.383 4 Tl 0.68888058452418 0.25000000000000 0.56994811262867 204.383 5 Cs 0.96697505980250 0.25000000000000 0.20157541764680 132.905 6 Cs 0.03302494019750 0.75000000000000 0.79842458235320 132.905 7 Cs 0.46697505980250 0.25000000000000 0.29842458235320 132.905 8 Cs 0.53302494019750 0.75000000000000 0.70157541764680 132.905 9 Cs 0.82404730981864 0.75000000000000 0.42136463665250 132.905 10 Cs 0.17595269018136 0.25000000000000 0.57863536334750 132.905 11 Cs 0.32404730981864 0.75000000000000 0.07863536334750 132.905 12 Cs 0.67595269018136 0.25000000000000 0.92136463665250 132.905 13 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 14 Cl 0.00000000000000 0.50000000000000 0.00000000000000 35.453 15 Cl 0.50000000000000 0.50000000000000 0.50000000000000 35.453 16 Cl 0.50000000000000 0.00000000000000 0.50000000000000 35.453 17 Cl 0.65417401969719 0.49029447346058 0.12320735639970 35.453 18 Cl 0.34582598030281 0.99029447346058 0.87679264360030 35.453 19 Cl 0.15417401969719 0.00970552653942 0.37679264360030 35.453 20 Cl 0.84582598030281 0.50970552653942 0.62320735639970 35.453 21 Cl 0.34582598030281 0.50970552653942 0.87679264360030 35.453 22 Cl 0.65417401969719 0.00970552653942 0.12320735639970 35.453 23 Cl 0.84582598030281 0.99029447346058 0.62320735639970 35.453 24 Cl 0.15417401969719 0.49029447346058 0.37679264360030 35.453 25 Cl 0.70222615136164 0.75000000000000 0.91270543664256 35.453 26 Cl 0.29777384863836 0.25000000000000 0.08729456335744 35.453 27 Cl 0.20222615136164 0.75000000000000 0.58729456335744 35.453 28 Cl 0.79777384863836 0.25000000000000 0.41270543664256 35.453 29 Cl 0.97656261507279 0.75000000000000 0.20307298637357 35.453 30 Cl 0.02343738492721 0.25000000000000 0.79692701362643 35.453 31 Cl 0.47656261507279 0.75000000000000 0.29692701362643 35.453 32 Cl 0.52343738492721 0.25000000000000 0.70307298637357 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 18.560751579999998 0.000000000000000 0.000000000000000 b 0.000000000000000 14.830708759999998 0.000000000000000 c 0.000000000000000 0.000000000000000 14.891794089999999 Atomic positions (fractional): 1 Tl 0.40555970773791 0.37500000000000 0.06994811262867 204.383 > 1 2 Tl 0.90555970773791 0.37500000000000 0.06994811262867 204.383 > 1 3 Tl 0.40555970773791 0.87500000000000 0.06994811262867 204.383 > 1 4 Tl 0.90555970773791 0.87500000000000 0.06994811262867 204.383 > 1 5 Tl 0.09444029226209 0.12500000000000 0.93005188737133 204.383 > 5 6 Tl 0.59444029226209 0.12500000000000 0.93005188737133 204.383 > 5 7 Tl 0.09444029226209 0.62500000000000 0.93005188737133 204.383 > 5 8 Tl 0.59444029226209 0.62500000000000 0.93005188737133 204.383 > 5 9 Tl 0.15555970773791 0.37500000000000 0.43005188737133 204.383 > 9 10 Tl 0.65555970773791 0.37500000000000 0.43005188737133 204.383 > 9 11 Tl 0.15555970773791 0.87500000000000 0.43005188737133 204.383 > 9 12 Tl 0.65555970773791 0.87500000000000 0.43005188737133 204.383 > 9 13 Tl 0.34444029226209 0.12500000000000 0.56994811262867 204.383 > 13 14 Tl 0.84444029226209 0.12500000000000 0.56994811262867 204.383 > 13 15 Tl 0.34444029226209 0.62500000000000 0.56994811262867 204.383 > 13 16 Tl 0.84444029226209 0.62500000000000 0.56994811262867 204.383 > 13 17 Cs 0.48348752990125 0.12500000000000 0.20157541764680 132.905 > 17 18 Cs 0.98348752990125 0.12500000000000 0.20157541764680 132.905 > 17 19 Cs 0.48348752990125 0.62500000000000 0.20157541764680 132.905 > 17 20 Cs 0.98348752990125 0.62500000000000 0.20157541764680 132.905 > 17 21 Cs 0.01651247009875 0.37500000000000 0.79842458235320 132.905 > 21 22 Cs 0.51651247009875 0.37500000000000 0.79842458235320 132.905 > 21 23 Cs 0.01651247009875 0.87500000000000 0.79842458235320 132.905 > 21 24 Cs 0.51651247009875 0.87500000000000 0.79842458235320 132.905 > 21 25 Cs 0.23348752990125 0.12500000000000 0.29842458235320 132.905 > 25 26 Cs 0.73348752990125 0.12500000000000 0.29842458235320 132.905 > 25 27 Cs 0.23348752990125 0.62500000000000 0.29842458235320 132.905 > 25 28 Cs 0.73348752990125 0.62500000000000 0.29842458235320 132.905 > 25 29 Cs 0.26651247009875 0.37500000000000 0.70157541764680 132.905 > 29 30 Cs 0.76651247009875 0.37500000000000 0.70157541764680 132.905 > 29 31 Cs 0.26651247009875 0.87500000000000 0.70157541764680 132.905 > 29 32 Cs 0.76651247009875 0.87500000000000 0.70157541764680 132.905 > 29 33 Cs 0.41202365490932 0.37500000000000 0.42136463665250 132.905 > 33 34 Cs 0.91202365490932 0.37500000000000 0.42136463665250 132.905 > 33 35 Cs 0.41202365490932 0.87500000000000 0.42136463665250 132.905 > 33 36 Cs 0.91202365490932 0.87500000000000 0.42136463665250 132.905 > 33 37 Cs 0.08797634509068 0.12500000000000 0.57863536334750 132.905 > 37 38 Cs 0.58797634509068 0.12500000000000 0.57863536334750 132.905 > 37 39 Cs 0.08797634509068 0.62500000000000 0.57863536334750 132.905 > 37 40 Cs 0.58797634509068 0.62500000000000 0.57863536334750 132.905 > 37 41 Cs 0.16202365490932 0.37500000000000 0.07863536334750 132.905 > 41 42 Cs 0.66202365490932 0.37500000000000 0.07863536334750 132.905 > 41 43 Cs 0.16202365490932 0.87500000000000 0.07863536334750 132.905 > 41 44 Cs 0.66202365490932 0.87500000000000 0.07863536334750 132.905 > 41 45 Cs 0.33797634509068 0.12500000000000 0.92136463665250 132.905 > 45 46 Cs 0.83797634509068 0.12500000000000 0.92136463665250 132.905 > 45 47 Cs 0.33797634509068 0.62500000000000 0.92136463665250 132.905 > 45 48 Cs 0.83797634509068 0.62500000000000 0.92136463665250 132.905 > 45 49 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 > 49 50 Cl 0.50000000000000 0.00000000000000 0.00000000000000 35.453 > 49 51 Cl 0.00000000000000 0.50000000000000 0.00000000000000 35.453 > 49 52 Cl 0.50000000000000 0.50000000000000 0.00000000000000 35.453 > 49 53 Cl 0.00000000000000 0.25000000000000 0.00000000000000 35.453 > 53 54 Cl 0.50000000000000 0.25000000000000 0.00000000000000 35.453 > 53 55 Cl 0.00000000000000 0.75000000000000 0.00000000000000 35.453 > 53 56 Cl 0.50000000000000 0.75000000000000 0.00000000000000 35.453 > 53 57 Cl 0.25000000000000 0.25000000000000 0.50000000000000 35.453 > 57 58 Cl 0.75000000000000 0.25000000000000 0.50000000000000 35.453 > 57 59 Cl 0.25000000000000 0.75000000000000 0.50000000000000 35.453 > 57 60 Cl 0.75000000000000 0.75000000000000 0.50000000000000 35.453 > 57 61 Cl 0.25000000000000 0.00000000000000 0.50000000000000 35.453 > 61 62 Cl 0.75000000000000 0.00000000000000 0.50000000000000 35.453 > 61 63 Cl 0.25000000000000 0.50000000000000 0.50000000000000 35.453 > 61 64 Cl 0.75000000000000 0.50000000000000 0.50000000000000 35.453 > 61 65 Cl 0.32708700984860 0.24514723673029 0.12320735639970 35.453 > 65 66 Cl 0.82708700984860 0.24514723673029 0.12320735639970 35.453 > 65 67 Cl 0.32708700984860 0.74514723673029 0.12320735639970 35.453 > 65 68 Cl 0.82708700984860 0.74514723673029 0.12320735639970 35.453 > 65 69 Cl 0.17291299015140 0.49514723673029 0.87679264360030 35.453 > 69 70 Cl 0.67291299015140 0.49514723673029 0.87679264360030 35.453 > 69 71 Cl 0.17291299015140 0.99514723673029 0.87679264360030 35.453 > 69 72 Cl 0.67291299015140 0.99514723673029 0.87679264360030 35.453 > 69 73 Cl 0.07708700984860 0.00485276326971 0.37679264360030 35.453 > 73 74 Cl 0.57708700984860 0.00485276326971 0.37679264360030 35.453 > 73 75 Cl 0.07708700984860 0.50485276326971 0.37679264360030 35.453 > 73 76 Cl 0.57708700984860 0.50485276326971 0.37679264360030 35.453 > 73 77 Cl 0.42291299015140 0.25485276326971 0.62320735639970 35.453 > 77 78 Cl 0.92291299015140 0.25485276326971 0.62320735639970 35.453 > 77 79 Cl 0.42291299015140 0.75485276326971 0.62320735639970 35.453 > 77 80 Cl 0.92291299015140 0.75485276326971 0.62320735639970 35.453 > 77 81 Cl 0.17291299015140 0.25485276326971 0.87679264360030 35.453 > 81 82 Cl 0.67291299015140 0.25485276326971 0.87679264360030 35.453 > 81 83 Cl 0.17291299015140 0.75485276326971 0.87679264360030 35.453 > 81 84 Cl 0.67291299015140 0.75485276326971 0.87679264360030 35.453 > 81 85 Cl 0.32708700984860 0.00485276326971 0.12320735639970 35.453 > 85 86 Cl 0.82708700984860 0.00485276326971 0.12320735639970 35.453 > 85 87 Cl 0.32708700984860 0.50485276326971 0.12320735639970 35.453 > 85 88 Cl 0.82708700984860 0.50485276326971 0.12320735639970 35.453 > 85 89 Cl 0.42291299015140 0.49514723673029 0.62320735639970 35.453 > 89 90 Cl 0.92291299015140 0.49514723673029 0.62320735639970 35.453 > 89 91 Cl 0.42291299015140 0.99514723673029 0.62320735639970 35.453 > 89 92 Cl 0.92291299015140 0.99514723673029 0.62320735639970 35.453 > 89 93 Cl 0.07708700984860 0.24514723673029 0.37679264360030 35.453 > 93 94 Cl 0.57708700984860 0.24514723673029 0.37679264360030 35.453 > 93 95 Cl 0.07708700984860 0.74514723673029 0.37679264360030 35.453 > 93 96 Cl 0.57708700984860 0.74514723673029 0.37679264360030 35.453 > 93 97 Cl 0.35111307568082 0.37500000000000 0.91270543664256 35.453 > 97 98 Cl 0.85111307568082 0.37500000000000 0.91270543664256 35.453 > 97 99 Cl 0.35111307568082 0.87500000000000 0.91270543664256 35.453 > 97 100 Cl 0.85111307568082 0.87500000000000 0.91270543664256 35.453 > 97 101 Cl 0.14888692431918 0.12500000000000 0.08729456335744 35.453 > 101 102 Cl 0.64888692431918 0.12500000000000 0.08729456335744 35.453 > 101 103 Cl 0.14888692431918 0.62500000000000 0.08729456335744 35.453 > 101 104 Cl 0.64888692431918 0.62500000000000 0.08729456335744 35.453 > 101 105 Cl 0.10111307568082 0.37500000000000 0.58729456335744 35.453 > 105 106 Cl 0.60111307568082 0.37500000000000 0.58729456335744 35.453 > 105 107 Cl 0.10111307568082 0.87500000000000 0.58729456335744 35.453 > 105 108 Cl 0.60111307568082 0.87500000000000 0.58729456335744 35.453 > 105 109 Cl 0.39888692431918 0.12500000000000 0.41270543664256 35.453 > 109 110 Cl 0.89888692431918 0.12500000000000 0.41270543664256 35.453 > 109 111 Cl 0.39888692431918 0.62500000000000 0.41270543664256 35.453 > 109 112 Cl 0.89888692431918 0.62500000000000 0.41270543664256 35.453 > 109 113 Cl 0.48828130753640 0.37500000000000 0.20307298637357 35.453 > 113 114 Cl 0.98828130753640 0.37500000000000 0.20307298637357 35.453 > 113 115 Cl 0.48828130753640 0.87500000000000 0.20307298637357 35.453 > 113 116 Cl 0.98828130753640 0.87500000000000 0.20307298637357 35.453 > 113 117 Cl 0.01171869246360 0.12500000000000 0.79692701362643 35.453 > 117 118 Cl 0.51171869246360 0.12500000000000 0.79692701362643 35.453 > 117 119 Cl 0.01171869246360 0.62500000000000 0.79692701362643 35.453 > 117 120 Cl 0.51171869246360 0.62500000000000 0.79692701362643 35.453 > 117 121 Cl 0.23828130753640 0.37500000000000 0.29692701362643 35.453 > 121 122 Cl 0.73828130753640 0.37500000000000 0.29692701362643 35.453 > 121 123 Cl 0.23828130753640 0.87500000000000 0.29692701362643 35.453 > 121 124 Cl 0.73828130753640 0.87500000000000 0.29692701362643 35.453 > 121 125 Cl 0.26171869246360 0.12500000000000 0.70307298637357 35.453 > 125 126 Cl 0.76171869246360 0.12500000000000 0.70307298637357 35.453 > 125 127 Cl 0.26171869246360 0.62500000000000 0.70307298637357 35.453 > 125 128 Cl 0.76171869246360 0.62500000000000 0.70307298637357 35.453 > 125 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.4161983 0.0000000 0.0000000 0.0000000 3.5526281 0.0000000 0.0000000 0.0000000 3.4163595 -------------------------- Born effective charges -------------------------- 1 Tl 3.2753809 0.0000000 -0.1677091 0.0000000 3.6702376 0.0000000 -0.2953816 0.0000000 2.9374629 2 Tl 3.2753809 0.0000000 -0.1677091 0.0000000 3.6702376 0.0000000 -0.2953816 0.0000000 2.9374629 3 Tl 3.2753809 0.0000000 0.1677091 0.0000000 3.6702376 0.0000000 0.2953816 0.0000000 2.9374629 4 Tl 3.2753809 0.0000000 0.1677091 0.0000000 3.6702376 0.0000000 0.2953816 0.0000000 2.9374629 5 Cs 1.1763621 0.0000000 0.0632665 0.0000000 1.4205185 0.0000000 -0.0142100 0.0000000 1.5478308 6 Cs 1.1763621 0.0000000 0.0632665 0.0000000 1.4205185 0.0000000 -0.0142100 0.0000000 1.5478308 7 Cs 1.1763621 0.0000000 -0.0632665 0.0000000 1.4205185 0.0000000 0.0142100 0.0000000 1.5478308 8 Cs 1.1763621 0.0000000 -0.0632665 0.0000000 1.4205185 0.0000000 0.0142100 0.0000000 1.5478308 9 Cs 1.4560299 0.0000000 -0.1407938 0.0000000 1.3079364 0.0000000 -0.1482341 0.0000000 1.2802989 10 Cs 1.4560299 0.0000000 -0.1407938 0.0000000 1.3079364 0.0000000 -0.1482341 0.0000000 1.2802989 11 Cs 1.4560299 0.0000000 0.1407938 0.0000000 1.3079364 0.0000000 0.1482341 0.0000000 1.2802989 12 Cs 1.4560299 0.0000000 0.1407938 0.0000000 1.3079364 0.0000000 0.1482341 0.0000000 1.2802989 13 Cl -1.3921078 -0.6714959 0.4014410 -0.8984361 -1.8347746 0.4626132 0.5149427 0.3957135 -0.9889581 14 Cl -1.3921078 0.6714959 0.4014410 0.8984361 -1.8347746 -0.4626132 0.5149427 -0.3957135 -0.9889581 15 Cl -1.3921078 0.6714959 -0.4014410 0.8984361 -1.8347746 0.4626132 -0.5149427 0.3957135 -0.9889581 16 Cl -1.3921078 -0.6714959 -0.4014410 -0.8984361 -1.8347746 -0.4626132 -0.5149427 -0.3957135 -0.9889581 17 Cl -1.2371319 -0.3449118 0.2726674 -0.2783885 -1.3520556 0.2351846 0.2470364 0.1904804 -0.9903727 18 Cl -1.2371319 0.3449118 0.2726674 0.2783885 -1.3520556 -0.2351846 0.2470364 -0.1904804 -0.9903727 19 Cl -1.2371319 0.3449118 -0.2726674 0.2783885 -1.3520556 0.2351846 -0.2470364 0.1904804 -0.9903727 20 Cl -1.2371319 -0.3449118 -0.2726674 -0.2783885 -1.3520556 -0.2351846 -0.2470364 -0.1904804 -0.9903727 21 Cl -1.2371319 -0.3449118 0.2726674 -0.2783885 -1.3520556 0.2351846 0.2470364 0.1904804 -0.9903727 22 Cl -1.2371319 0.3449118 0.2726674 0.2783885 -1.3520556 -0.2351846 0.2470364 -0.1904804 -0.9903727 23 Cl -1.2371319 0.3449118 -0.2726674 0.2783885 -1.3520556 0.2351846 -0.2470364 0.1904804 -0.9903727 24 Cl -1.2371319 -0.3449118 -0.2726674 -0.2783885 -1.3520556 -0.2351846 -0.2470364 -0.1904804 -0.9903727 25 Cl -1.1075199 0.0000000 -0.5363987 0.0000000 -0.9586659 0.0000000 -0.1877903 0.0000000 -1.4405992 26 Cl -1.1075199 0.0000000 -0.5363987 0.0000000 -0.9586659 0.0000000 -0.1877903 0.0000000 -1.4405992 27 Cl -1.1075199 0.0000000 0.5363987 0.0000000 -0.9586659 0.0000000 0.1877903 0.0000000 -1.4405992 28 Cl -1.1075199 0.0000000 0.5363987 0.0000000 -0.9586659 0.0000000 0.1877903 0.0000000 -1.4405992 29 Cl -0.9338814 0.0000000 -0.1157258 0.0000000 -0.9011407 0.0000000 -0.2272971 0.0000000 -1.3552899 30 Cl -0.9338814 0.0000000 -0.1157258 0.0000000 -0.9011407 0.0000000 -0.2272971 0.0000000 -1.3552899 31 Cl -0.9338814 0.0000000 0.1157258 0.0000000 -0.9011407 0.0000000 0.2272971 0.0000000 -1.3552899 32 Cl -0.9338814 0.0000000 0.1157258 0.0000000 -0.9011407 0.0000000 0.2272971 0.0000000 -1.3552899 ---------------------------------------------------------------------------- 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[ 17, 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[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, 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: -0.00000001 (yyy) -0.00000001 (yyy) -0.00000001 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xz) 0.00000000 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 10:20:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:20:28]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.280375789999999 0.000000000000000 0.000000000000000 b 0.000000000000000 7.415354379999999 0.000000000000000 c 0.000000000000000 0.000000000000000 14.891794089999999 Atomic positions (fractional): 1 Tl 0.81111941547582 0.75000000000000 0.06994811262867 204.383 2 Tl 0.18888058452418 0.25000000000000 0.93005188737133 204.383 3 Tl 0.31111941547582 0.75000000000000 0.43005188737133 204.383 4 Tl 0.68888058452418 0.25000000000000 0.56994811262867 204.383 5 Cs 0.96697505980250 0.25000000000000 0.20157541764680 132.905 6 Cs 0.03302494019750 0.75000000000000 0.79842458235320 132.905 7 Cs 0.46697505980250 0.25000000000000 0.29842458235320 132.905 8 Cs 0.53302494019750 0.75000000000000 0.70157541764680 132.905 9 Cs 0.82404730981864 0.75000000000000 0.42136463665250 132.905 10 Cs 0.17595269018136 0.25000000000000 0.57863536334750 132.905 11 Cs 0.32404730981864 0.75000000000000 0.07863536334750 132.905 12 Cs 0.67595269018136 0.25000000000000 0.92136463665250 132.905 13 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 14 Cl 0.00000000000000 0.50000000000000 0.00000000000000 35.453 15 Cl 0.50000000000000 0.50000000000000 0.50000000000000 35.453 16 Cl 0.50000000000000 0.00000000000000 0.50000000000000 35.453 17 Cl 0.65417401969719 0.49029447346058 0.12320735639970 35.453 18 Cl 0.34582598030281 0.99029447346058 0.87679264360030 35.453 19 Cl 0.15417401969719 0.00970552653942 0.37679264360030 35.453 20 Cl 0.84582598030281 0.50970552653942 0.62320735639970 35.453 21 Cl 0.34582598030281 0.50970552653942 0.87679264360030 35.453 22 Cl 0.65417401969719 0.00970552653942 0.12320735639970 35.453 23 Cl 0.84582598030281 0.99029447346058 0.62320735639970 35.453 24 Cl 0.15417401969719 0.49029447346058 0.37679264360030 35.453 25 Cl 0.70222615136164 0.75000000000000 0.91270543664256 35.453 26 Cl 0.29777384863836 0.25000000000000 0.08729456335744 35.453 27 Cl 0.20222615136164 0.75000000000000 0.58729456335744 35.453 28 Cl 0.79777384863836 0.25000000000000 0.41270543664256 35.453 29 Cl 0.97656261507279 0.75000000000000 0.20307298637357 35.453 30 Cl 0.02343738492721 0.25000000000000 0.79692701362643 35.453 31 Cl 0.47656261507279 0.75000000000000 0.29692701362643 35.453 32 Cl 0.52343738492721 0.25000000000000 0.70307298637357 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 18.560751579999998 0.000000000000000 0.000000000000000 b 0.000000000000000 14.830708759999998 0.000000000000000 c 0.000000000000000 0.000000000000000 14.891794089999999 Atomic positions (fractional): 1 Tl 0.40555970773791 0.37500000000000 0.06994811262867 204.383 > 1 2 Tl 0.90555970773791 0.37500000000000 0.06994811262867 204.383 > 1 3 Tl 0.40555970773791 0.87500000000000 0.06994811262867 204.383 > 1 4 Tl 0.90555970773791 0.87500000000000 0.06994811262867 204.383 > 1 5 Tl 0.09444029226209 0.12500000000000 0.93005188737133 204.383 > 5 6 Tl 0.59444029226209 0.12500000000000 0.93005188737133 204.383 > 5 7 Tl 0.09444029226209 0.62500000000000 0.93005188737133 204.383 > 5 8 Tl 0.59444029226209 0.62500000000000 0.93005188737133 204.383 > 5 9 Tl 0.15555970773791 0.37500000000000 0.43005188737133 204.383 > 9 10 Tl 0.65555970773791 0.37500000000000 0.43005188737133 204.383 > 9 11 Tl 0.15555970773791 0.87500000000000 0.43005188737133 204.383 > 9 12 Tl 0.65555970773791 0.87500000000000 0.43005188737133 204.383 > 9 13 Tl 0.34444029226209 0.12500000000000 0.56994811262867 204.383 > 13 14 Tl 0.84444029226209 0.12500000000000 0.56994811262867 204.383 > 13 15 Tl 0.34444029226209 0.62500000000000 0.56994811262867 204.383 > 13 16 Tl 0.84444029226209 0.62500000000000 0.56994811262867 204.383 > 13 17 Cs 0.48348752990125 0.12500000000000 0.20157541764680 132.905 > 17 18 Cs 0.98348752990125 0.12500000000000 0.20157541764680 132.905 > 17 19 Cs 0.48348752990125 0.62500000000000 0.20157541764680 132.905 > 17 20 Cs 0.98348752990125 0.62500000000000 0.20157541764680 132.905 > 17 21 Cs 0.01651247009875 0.37500000000000 0.79842458235320 132.905 > 21 22 Cs 0.51651247009875 0.37500000000000 0.79842458235320 132.905 > 21 23 Cs 0.01651247009875 0.87500000000000 0.79842458235320 132.905 > 21 24 Cs 0.51651247009875 0.87500000000000 0.79842458235320 132.905 > 21 25 Cs 0.23348752990125 0.12500000000000 0.29842458235320 132.905 > 25 26 Cs 0.73348752990125 0.12500000000000 0.29842458235320 132.905 > 25 27 Cs 0.23348752990125 0.62500000000000 0.29842458235320 132.905 > 25 28 Cs 0.73348752990125 0.62500000000000 0.29842458235320 132.905 > 25 29 Cs 0.26651247009875 0.37500000000000 0.70157541764680 132.905 > 29 30 Cs 0.76651247009875 0.37500000000000 0.70157541764680 132.905 > 29 31 Cs 0.26651247009875 0.87500000000000 0.70157541764680 132.905 > 29 32 Cs 0.76651247009875 0.87500000000000 0.70157541764680 132.905 > 29 33 Cs 0.41202365490932 0.37500000000000 0.42136463665250 132.905 > 33 34 Cs 0.91202365490932 0.37500000000000 0.42136463665250 132.905 > 33 35 Cs 0.41202365490932 0.87500000000000 0.42136463665250 132.905 > 33 36 Cs 0.91202365490932 0.87500000000000 0.42136463665250 132.905 > 33 37 Cs 0.08797634509068 0.12500000000000 0.57863536334750 132.905 > 37 38 Cs 0.58797634509068 0.12500000000000 0.57863536334750 132.905 > 37 39 Cs 0.08797634509068 0.62500000000000 0.57863536334750 132.905 > 37 40 Cs 0.58797634509068 0.62500000000000 0.57863536334750 132.905 > 37 41 Cs 0.16202365490932 0.37500000000000 0.07863536334750 132.905 > 41 42 Cs 0.66202365490932 0.37500000000000 0.07863536334750 132.905 > 41 43 Cs 0.16202365490932 0.87500000000000 0.07863536334750 132.905 > 41 44 Cs 0.66202365490932 0.87500000000000 0.07863536334750 132.905 > 41 45 Cs 0.33797634509068 0.12500000000000 0.92136463665250 132.905 > 45 46 Cs 0.83797634509068 0.12500000000000 0.92136463665250 132.905 > 45 47 Cs 0.33797634509068 0.62500000000000 0.92136463665250 132.905 > 45 48 Cs 0.83797634509068 0.62500000000000 0.92136463665250 132.905 > 45 49 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 > 49 50 Cl 0.50000000000000 0.00000000000000 0.00000000000000 35.453 > 49 51 Cl 0.00000000000000 0.50000000000000 0.00000000000000 35.453 > 49 52 Cl 0.50000000000000 0.50000000000000 0.00000000000000 35.453 > 49 53 Cl 0.00000000000000 0.25000000000000 0.00000000000000 35.453 > 53 54 Cl 0.50000000000000 0.25000000000000 0.00000000000000 35.453 > 53 55 Cl 0.00000000000000 0.75000000000000 0.00000000000000 35.453 > 53 56 Cl 0.50000000000000 0.75000000000000 0.00000000000000 35.453 > 53 57 Cl 0.25000000000000 0.25000000000000 0.50000000000000 35.453 > 57 58 Cl 0.75000000000000 0.25000000000000 0.50000000000000 35.453 > 57 59 Cl 0.25000000000000 0.75000000000000 0.50000000000000 35.453 > 57 60 Cl 0.75000000000000 0.75000000000000 0.50000000000000 35.453 > 57 61 Cl 0.25000000000000 0.00000000000000 0.50000000000000 35.453 > 61 62 Cl 0.75000000000000 0.00000000000000 0.50000000000000 35.453 > 61 63 Cl 0.25000000000000 0.50000000000000 0.50000000000000 35.453 > 61 64 Cl 0.75000000000000 0.50000000000000 0.50000000000000 35.453 > 61 65 Cl 0.32708700984860 0.24514723673029 0.12320735639970 35.453 > 65 66 Cl 0.82708700984860 0.24514723673029 0.12320735639970 35.453 > 65 67 Cl 0.32708700984860 0.74514723673029 0.12320735639970 35.453 > 65 68 Cl 0.82708700984860 0.74514723673029 0.12320735639970 35.453 > 65 69 Cl 0.17291299015140 0.49514723673029 0.87679264360030 35.453 > 69 70 Cl 0.67291299015140 0.49514723673029 0.87679264360030 35.453 > 69 71 Cl 0.17291299015140 0.99514723673029 0.87679264360030 35.453 > 69 72 Cl 0.67291299015140 0.99514723673029 0.87679264360030 35.453 > 69 73 Cl 0.07708700984860 0.00485276326971 0.37679264360030 35.453 > 73 74 Cl 0.57708700984860 0.00485276326971 0.37679264360030 35.453 > 73 75 Cl 0.07708700984860 0.50485276326971 0.37679264360030 35.453 > 73 76 Cl 0.57708700984860 0.50485276326971 0.37679264360030 35.453 > 73 77 Cl 0.42291299015140 0.25485276326971 0.62320735639970 35.453 > 77 78 Cl 0.92291299015140 0.25485276326971 0.62320735639970 35.453 > 77 79 Cl 0.42291299015140 0.75485276326971 0.62320735639970 35.453 > 77 80 Cl 0.92291299015140 0.75485276326971 0.62320735639970 35.453 > 77 81 Cl 0.17291299015140 0.25485276326971 0.87679264360030 35.453 > 81 82 Cl 0.67291299015140 0.25485276326971 0.87679264360030 35.453 > 81 83 Cl 0.17291299015140 0.75485276326971 0.87679264360030 35.453 > 81 84 Cl 0.67291299015140 0.75485276326971 0.87679264360030 35.453 > 81 85 Cl 0.32708700984860 0.00485276326971 0.12320735639970 35.453 > 85 86 Cl 0.82708700984860 0.00485276326971 0.12320735639970 35.453 > 85 87 Cl 0.32708700984860 0.50485276326971 0.12320735639970 35.453 > 85 88 Cl 0.82708700984860 0.50485276326971 0.12320735639970 35.453 > 85 89 Cl 0.42291299015140 0.49514723673029 0.62320735639970 35.453 > 89 90 Cl 0.92291299015140 0.49514723673029 0.62320735639970 35.453 > 89 91 Cl 0.42291299015140 0.99514723673029 0.62320735639970 35.453 > 89 92 Cl 0.92291299015140 0.99514723673029 0.62320735639970 35.453 > 89 93 Cl 0.07708700984860 0.24514723673029 0.37679264360030 35.453 > 93 94 Cl 0.57708700984860 0.24514723673029 0.37679264360030 35.453 > 93 95 Cl 0.07708700984860 0.74514723673029 0.37679264360030 35.453 > 93 96 Cl 0.57708700984860 0.74514723673029 0.37679264360030 35.453 > 93 97 Cl 0.35111307568082 0.37500000000000 0.91270543664256 35.453 > 97 98 Cl 0.85111307568082 0.37500000000000 0.91270543664256 35.453 > 97 99 Cl 0.35111307568082 0.87500000000000 0.91270543664256 35.453 > 97 100 Cl 0.85111307568082 0.87500000000000 0.91270543664256 35.453 > 97 101 Cl 0.14888692431918 0.12500000000000 0.08729456335744 35.453 > 101 102 Cl 0.64888692431918 0.12500000000000 0.08729456335744 35.453 > 101 103 Cl 0.14888692431918 0.62500000000000 0.08729456335744 35.453 > 101 104 Cl 0.64888692431918 0.62500000000000 0.08729456335744 35.453 > 101 105 Cl 0.10111307568082 0.37500000000000 0.58729456335744 35.453 > 105 106 Cl 0.60111307568082 0.37500000000000 0.58729456335744 35.453 > 105 107 Cl 0.10111307568082 0.87500000000000 0.58729456335744 35.453 > 105 108 Cl 0.60111307568082 0.87500000000000 0.58729456335744 35.453 > 105 109 Cl 0.39888692431918 0.12500000000000 0.41270543664256 35.453 > 109 110 Cl 0.89888692431918 0.12500000000000 0.41270543664256 35.453 > 109 111 Cl 0.39888692431918 0.62500000000000 0.41270543664256 35.453 > 109 112 Cl 0.89888692431918 0.62500000000000 0.41270543664256 35.453 > 109 113 Cl 0.48828130753640 0.37500000000000 0.20307298637357 35.453 > 113 114 Cl 0.98828130753640 0.37500000000000 0.20307298637357 35.453 > 113 115 Cl 0.48828130753640 0.87500000000000 0.20307298637357 35.453 > 113 116 Cl 0.98828130753640 0.87500000000000 0.20307298637357 35.453 > 113 117 Cl 0.01171869246360 0.12500000000000 0.79692701362643 35.453 > 117 118 Cl 0.51171869246360 0.12500000000000 0.79692701362643 35.453 > 117 119 Cl 0.01171869246360 0.62500000000000 0.79692701362643 35.453 > 117 120 Cl 0.51171869246360 0.62500000000000 0.79692701362643 35.453 > 117 121 Cl 0.23828130753640 0.37500000000000 0.29692701362643 35.453 > 121 122 Cl 0.73828130753640 0.37500000000000 0.29692701362643 35.453 > 121 123 Cl 0.23828130753640 0.87500000000000 0.29692701362643 35.453 > 121 124 Cl 0.73828130753640 0.87500000000000 0.29692701362643 35.453 > 121 125 Cl 0.26171869246360 0.12500000000000 0.70307298637357 35.453 > 125 126 Cl 0.76171869246360 0.12500000000000 0.70307298637357 35.453 > 125 127 Cl 0.26171869246360 0.62500000000000 0.70307298637357 35.453 > 125 128 Cl 0.76171869246360 0.62500000000000 0.70307298637357 35.453 > 125 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.4161983 0.0000000 0.0000000 0.0000000 3.5526281 0.0000000 0.0000000 0.0000000 3.4163595 -------------------------- Born effective charges -------------------------- 1 Tl 3.2753809 0.0000000 -0.1677091 0.0000000 3.6702376 0.0000000 -0.2953816 0.0000000 2.9374629 2 Tl 3.2753809 0.0000000 -0.1677091 0.0000000 3.6702376 0.0000000 -0.2953816 0.0000000 2.9374629 3 Tl 3.2753809 0.0000000 0.1677091 0.0000000 3.6702376 0.0000000 0.2953816 0.0000000 2.9374629 4 Tl 3.2753809 0.0000000 0.1677091 0.0000000 3.6702376 0.0000000 0.2953816 0.0000000 2.9374629 5 Cs 1.1763621 0.0000000 0.0632665 0.0000000 1.4205185 0.0000000 -0.0142100 0.0000000 1.5478308 6 Cs 1.1763621 0.0000000 0.0632665 0.0000000 1.4205185 0.0000000 -0.0142100 0.0000000 1.5478308 7 Cs 1.1763621 0.0000000 -0.0632665 0.0000000 1.4205185 0.0000000 0.0142100 0.0000000 1.5478308 8 Cs 1.1763621 0.0000000 -0.0632665 0.0000000 1.4205185 0.0000000 0.0142100 0.0000000 1.5478308 9 Cs 1.4560299 0.0000000 -0.1407938 0.0000000 1.3079364 0.0000000 -0.1482341 0.0000000 1.2802989 10 Cs 1.4560299 0.0000000 -0.1407938 0.0000000 1.3079364 0.0000000 -0.1482341 0.0000000 1.2802989 11 Cs 1.4560299 0.0000000 0.1407938 0.0000000 1.3079364 0.0000000 0.1482341 0.0000000 1.2802989 12 Cs 1.4560299 0.0000000 0.1407938 0.0000000 1.3079364 0.0000000 0.1482341 0.0000000 1.2802989 13 Cl -1.3921078 -0.6714959 0.4014410 -0.8984361 -1.8347746 0.4626132 0.5149427 0.3957135 -0.9889581 14 Cl -1.3921078 0.6714959 0.4014410 0.8984361 -1.8347746 -0.4626132 0.5149427 -0.3957135 -0.9889581 15 Cl -1.3921078 0.6714959 -0.4014410 0.8984361 -1.8347746 0.4626132 -0.5149427 0.3957135 -0.9889581 16 Cl -1.3921078 -0.6714959 -0.4014410 -0.8984361 -1.8347746 -0.4626132 -0.5149427 -0.3957135 -0.9889581 17 Cl -1.2371319 -0.3449118 0.2726674 -0.2783885 -1.3520556 0.2351846 0.2470364 0.1904804 -0.9903727 18 Cl -1.2371319 0.3449118 0.2726674 0.2783885 -1.3520556 -0.2351846 0.2470364 -0.1904804 -0.9903727 19 Cl -1.2371319 0.3449118 -0.2726674 0.2783885 -1.3520556 0.2351846 -0.2470364 0.1904804 -0.9903727 20 Cl -1.2371319 -0.3449118 -0.2726674 -0.2783885 -1.3520556 -0.2351846 -0.2470364 -0.1904804 -0.9903727 21 Cl -1.2371319 -0.3449118 0.2726674 -0.2783885 -1.3520556 0.2351846 0.2470364 0.1904804 -0.9903727 22 Cl -1.2371319 0.3449118 0.2726674 0.2783885 -1.3520556 -0.2351846 0.2470364 -0.1904804 -0.9903727 23 Cl -1.2371319 0.3449118 -0.2726674 0.2783885 -1.3520556 0.2351846 -0.2470364 0.1904804 -0.9903727 24 Cl -1.2371319 -0.3449118 -0.2726674 -0.2783885 -1.3520556 -0.2351846 -0.2470364 -0.1904804 -0.9903727 25 Cl -1.1075199 0.0000000 -0.5363987 0.0000000 -0.9586659 0.0000000 -0.1877903 0.0000000 -1.4405992 26 Cl -1.1075199 0.0000000 -0.5363987 0.0000000 -0.9586659 0.0000000 -0.1877903 0.0000000 -1.4405992 27 Cl -1.1075199 0.0000000 0.5363987 0.0000000 -0.9586659 0.0000000 0.1877903 0.0000000 -1.4405992 28 Cl -1.1075199 0.0000000 0.5363987 0.0000000 -0.9586659 0.0000000 0.1877903 0.0000000 -1.4405992 29 Cl -0.9338814 0.0000000 -0.1157258 0.0000000 -0.9011407 0.0000000 -0.2272971 0.0000000 -1.3552899 30 Cl -0.9338814 0.0000000 -0.1157258 0.0000000 -0.9011407 0.0000000 -0.2272971 0.0000000 -1.3552899 31 Cl -0.9338814 0.0000000 0.1157258 0.0000000 -0.9011407 0.0000000 0.2272971 0.0000000 -1.3552899 32 Cl -0.9338814 0.0000000 0.1157258 0.0000000 -0.9011407 0.0000000 0.2272971 0.0000000 -1.3552899 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (yyy) -0.00000001 (yyy) -0.00000001 (yyy) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 5 7 3 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.41, Number of G-points: 289, Lambda: 0.08 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/24) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 24 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 0.266 ( 0.000 0.000 0.000) 0.000 0.605 ( 0.000 0.000 0.000) 0.000 0.664 ( 0.000 0.000 0.000) 0.000 0.694 ( 0.000 0.000 0.000) 0.000 0.996 ( 0.000 0.000 0.000) 0.000 1.093 ( 0.000 0.000 0.000) 0.000 1.121 ( 0.000 0.000 0.000) 0.000 1.139 ( 0.000 0.000 0.000) 0.000 1.163 ( 0.000 0.000 0.000) 0.000 1.201 ( 0.000 0.000 0.000) 0.000 1.219 ( 0.000 0.000 0.000) 0.000 1.222 ( 0.000 0.000 0.000) 0.000 1.229 ( 0.000 0.000 0.000) 0.000 1.251 ( 0.000 0.000 0.000) 0.000 1.261 ( 0.000 0.000 0.000) 0.000 1.279 ( 0.000 0.000 0.000) 0.000 1.294 ( 0.000 0.000 0.000) 0.000 1.318 ( 0.000 0.000 0.000) 0.000 1.327 ( 0.000 0.000 0.000) 0.000 1.332 ( 0.000 0.000 0.000) 0.000 1.382 ( 0.000 0.000 0.000) 0.000 1.398 ( 0.000 0.000 0.000) 0.000 1.440 ( 0.000 0.000 0.000) 0.000 1.451 ( 0.000 0.000 0.000) 0.000 1.469 ( 0.000 0.000 0.000) 0.000 1.533 ( 0.000 0.000 0.000) 0.000 1.610 ( 0.000 0.000 0.000) 0.000 1.693 ( 0.000 0.000 0.000) 0.000 1.726 ( 0.000 0.000 0.000) 0.000 1.754 ( 0.000 0.000 0.000) 0.000 1.760 ( 0.000 0.000 0.000) 0.000 1.777 ( 0.000 0.000 0.000) 0.000 1.823 ( 0.000 0.000 0.000) 0.000 1.847 ( 0.000 0.000 0.000) 0.000 1.855 ( 0.000 0.000 0.000) 0.000 1.858 ( 0.000 0.000 0.000) 0.000 1.914 ( 0.000 0.000 0.000) 0.000 1.940 ( 0.000 0.000 0.000) 0.000 1.943 ( 0.000 0.000 0.000) 0.000 1.983 ( 0.000 0.000 0.000) 0.000 2.034 ( 0.000 0.000 0.000) 0.000 2.111 ( 0.000 0.000 0.000) 0.000 2.216 ( 0.000 0.000 0.000) 0.000 2.361 ( 0.000 0.000 0.000) 0.000 2.367 ( 0.000 0.000 0.000) 0.000 2.442 ( 0.000 0.000 0.000) 0.000 2.535 ( 0.000 0.000 0.000) 0.000 2.631 ( 0.000 0.000 0.000) 0.000 2.645 ( 0.000 0.000 0.000) 0.000 2.647 ( 0.000 0.000 0.000) 0.000 2.660 ( 0.000 0.000 0.000) 0.000 2.809 ( 0.000 0.000 0.000) 0.000 2.842 ( 0.000 0.000 0.000) 0.000 2.871 ( 0.000 0.000 0.000) 0.000 2.900 ( 0.000 0.000 0.000) 0.000 3.072 ( 0.000 0.000 0.000) 0.000 3.081 ( 0.000 0.000 0.000) 0.000 3.116 ( 0.000 0.000 0.000) 0.000 3.210 ( 0.000 0.000 0.000) 0.000 3.222 ( 0.000 0.000 0.000) 0.000 3.278 ( 0.000 0.000 0.000) 0.000 3.289 ( 0.000 0.000 0.000) 0.000 3.487 ( 0.000 0.000 0.000) 0.000 3.541 ( 0.000 0.000 0.000) 0.000 3.551 ( 0.000 0.000 0.000) 0.000 3.576 ( 0.000 0.000 0.000) 0.000 3.607 ( 0.000 0.000 0.000) 0.000 3.633 ( 0.000 0.000 0.000) 0.000 3.682 ( 0.000 0.000 0.000) 0.000 3.759 ( 0.000 0.000 0.000) 0.000 3.781 ( 0.000 0.000 0.000) 0.000 3.825 ( 0.000 0.000 0.000) 0.000 3.943 ( 0.000 0.000 0.000) 0.000 4.730 ( 0.000 0.000 0.000) 0.000 4.756 ( 0.000 0.000 0.000) 0.000 5.084 ( 0.000 0.000 0.000) 0.000 5.228 ( 0.000 0.000 0.000) 0.000 5.959 ( 0.000 0.000 0.000) 0.000 6.143 ( 0.000 0.000 0.000) 0.000 6.612 ( 0.000 0.000 0.000) 0.000 6.626 ( 0.000 0.000 0.000) 0.000 6.763 ( 0.000 0.000 0.000) 0.000 6.786 ( 0.000 0.000 0.000) 0.000 6.973 ( 0.000 0.000 0.000) 0.000 7.077 ( 0.000 0.000 0.000) 0.000 7.502 ( 0.000 0.000 0.000) 0.000 7.528 ( 0.000 0.000 0.000) 0.000 7.601 ( 0.000 0.000 0.000) 0.000 7.653 ( 0.000 0.000 0.000) 0.000 7.712 ( 0.000 0.000 0.000) 0.000 7.754 ( 0.000 0.000 0.000) 0.000 7.814 ( 0.000 0.000 0.000) 0.000 7.950 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/24) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.287 ( 12.882 0.000 0.000) 12.882 0.303 ( 13.388 0.000 0.000) 13.388 0.351 ( 9.474 0.000 0.000) 9.474 0.481 ( 20.955 0.000 0.000) 20.955 0.643 ( 2.933 0.000 0.000) 2.933 0.682 ( 1.958 0.000 0.000) 1.958 0.795 ( 7.472 0.000 0.000) 7.472 0.999 ( -2.770 0.000 0.000) 2.770 1.032 ( -3.759 0.000 0.000) 3.759 1.108 ( -3.085 0.000 0.000) 3.085 1.110 ( -4.386 0.000 0.000) 4.386 1.119 ( -8.444 0.000 0.000) 8.444 1.142 ( -3.729 0.000 0.000) 3.729 1.164 ( 2.182 0.000 0.000) 2.182 1.167 ( -2.657 0.000 0.000) 2.657 1.202 ( -2.826 0.000 0.000) 2.826 1.241 ( -0.101 0.000 0.000) 0.101 1.271 ( -3.269 0.000 0.000) 3.269 1.276 ( 0.168 0.000 0.000) 0.168 1.293 ( 2.455 0.000 0.000) 2.455 1.305 ( 0.410 0.000 0.000) 0.410 1.381 ( 2.862 0.000 0.000) 2.862 1.387 ( 0.595 0.000 0.000) 0.595 1.400 ( 0.016 0.000 0.000) 0.016 1.402 ( 0.765 0.000 0.000) 0.765 1.470 ( 1.999 0.000 0.000) 1.999 1.475 ( 0.033 0.000 0.000) 0.033 1.489 ( 4.156 0.000 0.000) 4.156 1.588 ( -1.541 0.000 0.000) 1.541 1.676 ( 0.186 0.000 0.000) 0.186 1.679 ( -3.366 0.000 0.000) 3.366 1.691 ( 0.710 0.000 0.000) 0.710 1.751 ( -0.790 0.000 0.000) 0.790 1.752 ( -1.151 0.000 0.000) 1.151 1.773 ( 0.465 0.000 0.000) 0.465 1.823 ( -0.780 0.000 0.000) 0.780 1.836 ( -0.428 0.000 0.000) 0.428 1.855 ( 0.571 0.000 0.000) 0.571 1.866 ( -2.266 0.000 0.000) 2.266 1.876 ( 1.224 0.000 0.000) 1.224 1.930 ( -1.657 0.000 0.000) 1.657 1.969 ( -2.555 0.000 0.000) 2.555 1.978 ( 1.180 0.000 0.000) 1.180 2.023 ( -1.047 0.000 0.000) 1.047 2.105 ( -0.296 0.000 0.000) 0.296 2.196 ( -1.734 0.000 0.000) 1.734 2.375 ( 1.567 0.000 0.000) 1.567 2.401 ( 3.003 0.000 0.000) 3.003 2.474 ( 2.253 0.000 0.000) 2.253 2.518 ( -1.436 0.000 0.000) 1.436 2.638 ( 0.650 0.000 0.000) 0.650 2.644 ( 0.330 0.000 0.000) 0.330 2.662 ( 1.272 0.000 0.000) 1.272 2.683 ( 1.080 0.000 0.000) 1.080 2.816 ( 0.501 0.000 0.000) 0.501 2.836 ( -0.470 0.000 0.000) 0.470 2.936 ( 5.711 0.000 0.000) 5.711 3.069 ( -0.987 0.000 0.000) 0.987 3.071 ( -0.186 0.000 0.000) 0.186 3.117 ( 0.099 0.000 0.000) 0.099 3.209 ( -0.067 0.000 0.000) 0.067 3.249 ( 2.424 0.000 0.000) 2.424 3.253 ( -1.847 0.000 0.000) 1.847 3.265 ( -1.922 0.000 0.000) 1.922 3.429 ( -4.726 0.000 0.000) 4.726 3.504 ( -3.158 0.000 0.000) 3.158 3.540 ( -0.206 0.000 0.000) 0.206 3.587 ( -2.229 0.000 0.000) 2.229 3.591 ( 1.093 0.000 0.000) 1.093 3.613 ( 0.414 0.000 0.000) 0.414 3.635 ( 1.714 0.000 0.000) 1.714 3.718 ( -0.103 0.000 0.000) 0.103 3.780 ( 2.194 0.000 0.000) 2.194 3.847 ( 1.328 0.000 0.000) 1.328 3.932 ( -0.283 0.000 0.000) 0.283 4.007 ( -2.252 0.000 0.000) 2.252 4.740 ( 0.843 0.000 0.000) 0.843 4.762 ( 0.393 0.000 0.000) 0.393 5.140 ( -4.840 0.000 0.000) 4.840 5.164 ( -4.719 0.000 0.000) 4.719 6.102 ( 11.278 0.000 0.000) 11.278 6.286 ( 11.382 0.000 0.000) 11.382 6.609 ( -0.242 0.000 0.000) 0.242 6.622 ( -0.379 0.000 0.000) 0.379 6.769 ( 0.490 0.000 0.000) 0.490 6.786 ( 0.010 0.000 0.000) 0.010 6.915 ( -4.744 0.000 0.000) 4.744 7.326 ( -10.029 0.000 0.000) 10.029 7.506 ( 0.349 0.000 0.000) 0.349 7.543 ( 0.038 0.000 0.000) 0.038 7.659 ( 0.458 0.000 0.000) 0.458 7.670 ( 0.088 0.000 0.000) 0.088 7.729 ( 1.068 0.000 0.000) 1.068 7.753 ( -0.030 0.000 0.000) 0.030 7.838 ( 2.047 0.000 0.000) 2.047 7.988 ( -1.476 0.000 0.000) 1.476 ======================= Grid point 2 (3/24) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.549 ( 10.812 0.000 0.000) 10.812 0.557 ( 9.589 0.000 0.000) 9.589 0.615 ( 13.157 0.000 0.000) 13.157 0.680 ( -1.169 0.000 0.000) 1.169 0.697 ( -1.119 0.000 0.000) 1.119 0.846 ( -1.089 0.000 0.000) 1.089 0.908 ( 1.232 0.000 0.000) 1.232 0.944 ( 3.598 0.000 0.000) 3.598 0.974 ( -0.539 0.000 0.000) 0.539 0.981 ( 1.703 0.000 0.000) 1.703 1.009 ( -2.533 0.000 0.000) 2.533 1.017 ( -3.915 0.000 0.000) 3.915 1.098 ( -0.769 0.000 0.000) 0.769 1.110 ( -2.291 0.000 0.000) 2.291 1.125 ( -3.384 0.000 0.000) 3.384 1.197 ( 0.766 0.000 0.000) 0.766 1.213 ( -6.698 0.000 0.000) 6.698 1.220 ( -1.415 0.000 0.000) 1.415 1.247 ( 1.265 0.000 0.000) 1.265 1.285 ( -1.755 0.000 0.000) 1.755 1.353 ( 2.785 0.000 0.000) 2.785 1.394 ( -0.819 0.000 0.000) 0.819 1.408 ( 1.037 0.000 0.000) 1.037 1.409 ( 0.534 0.000 0.000) 0.534 1.417 ( 0.438 0.000 0.000) 0.438 1.446 ( -2.574 0.000 0.000) 2.574 1.518 ( 2.564 0.000 0.000) 2.564 1.560 ( -1.167 0.000 0.000) 1.167 1.566 ( 2.128 0.000 0.000) 2.128 1.609 ( -2.685 0.000 0.000) 2.685 1.676 ( 0.732 0.000 0.000) 0.732 1.709 ( -2.159 0.000 0.000) 2.159 1.736 ( 2.764 0.000 0.000) 2.764 1.760 ( 1.072 0.000 0.000) 1.072 1.773 ( -0.115 0.000 0.000) 0.115 1.791 ( -2.062 0.000 0.000) 2.062 1.840 ( 0.098 0.000 0.000) 0.098 1.852 ( 0.622 0.000 0.000) 0.622 1.872 ( 0.920 0.000 0.000) 0.920 1.883 ( -1.665 0.000 0.000) 1.665 1.883 ( -0.342 0.000 0.000) 0.342 1.909 ( -2.577 0.000 0.000) 2.577 1.985 ( -0.181 0.000 0.000) 0.181 1.994 ( -1.222 0.000 0.000) 1.222 2.112 ( 1.109 0.000 0.000) 1.109 2.150 ( -2.222 0.000 0.000) 2.222 2.423 ( 2.541 0.000 0.000) 2.541 2.469 ( 0.543 0.000 0.000) 0.543 2.483 ( 0.279 0.000 0.000) 0.279 2.508 ( 0.347 0.000 0.000) 0.347 2.655 ( 0.729 0.000 0.000) 0.729 2.657 ( 0.551 0.000 0.000) 0.551 2.685 ( 0.703 0.000 0.000) 0.703 2.693 ( -0.075 0.000 0.000) 0.075 2.824 ( 0.116 0.000 0.000) 0.116 2.826 ( -0.299 0.000 0.000) 0.299 3.052 ( -0.178 0.000 0.000) 0.178 3.061 ( -0.682 0.000 0.000) 0.682 3.071 ( 5.080 0.000 0.000) 5.080 3.118 ( -0.280 0.000 0.000) 0.280 3.219 ( 1.873 0.000 0.000) 1.873 3.221 ( -0.780 0.000 0.000) 0.780 3.226 ( -1.251 0.000 0.000) 1.251 3.311 ( -5.713 0.000 0.000) 5.713 3.322 ( 4.196 0.000 0.000) 4.196 3.419 ( -4.506 0.000 0.000) 4.506 3.541 ( 0.257 0.000 0.000) 0.257 3.553 ( -0.950 0.000 0.000) 0.950 3.612 ( 0.699 0.000 0.000) 0.699 3.619 ( 0.038 0.000 0.000) 0.038 3.666 ( 1.205 0.000 0.000) 1.205 3.692 ( -1.353 0.000 0.000) 1.353 3.856 ( 3.789 0.000 0.000) 3.789 3.879 ( 1.792 0.000 0.000) 1.792 3.911 ( -1.632 0.000 0.000) 1.632 3.942 ( -3.496 0.000 0.000) 3.496 4.759 ( 0.737 0.000 0.000) 0.737 4.767 ( -0.002 0.000 0.000) 0.002 5.063 ( -1.686 0.000 0.000) 1.686 5.075 ( -2.725 0.000 0.000) 2.725 6.363 ( 11.398 0.000 0.000) 11.398 6.497 ( 2.924 0.000 0.000) 2.924 6.606 ( 0.068 0.000 0.000) 0.068 6.612 ( -0.432 0.000 0.000) 0.432 6.780 ( 0.409 0.000 0.000) 0.409 6.785 ( -0.120 0.000 0.000) 0.120 6.849 ( 2.908 0.000 0.000) 2.908 7.067 ( -13.149 0.000 0.000) 13.149 7.517 ( 0.644 0.000 0.000) 0.644 7.533 ( -0.730 0.000 0.000) 0.730 7.668 ( 0.314 0.000 0.000) 0.314 7.671 ( -0.015 0.000 0.000) 0.015 7.746 ( 0.494 0.000 0.000) 0.494 7.752 ( -0.109 0.000 0.000) 0.109 7.891 ( 2.669 0.000 0.000) 2.669 7.946 ( -2.341 0.000 0.000) 2.341 ======================= Grid point 5 (4/24) ======================= q-point: ( 0.00 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.240 ( 0.000 12.621 0.000) 12.621 0.259 ( 0.000 13.691 0.000) 13.691 0.320 ( 0.000 5.651 0.000) 5.651 0.500 ( 0.000 24.658 0.000) 24.658 0.675 ( 0.000 1.453 0.000) 1.453 0.712 ( 0.000 1.847 0.000) 1.847 0.726 ( 0.000 10.783 0.000) 10.783 0.959 ( 0.000 -3.857 0.000) 3.857 1.090 ( 0.000 -1.545 0.000) 1.545 1.112 ( 0.000 0.540 0.000) 0.540 1.127 ( 0.000 0.542 0.000) 0.542 1.160 ( 0.000 -3.063 0.000) 3.063 1.177 ( 0.000 1.337 0.000) 1.337 1.199 ( 0.000 -1.697 0.000) 1.697 1.231 ( 0.000 -2.215 0.000) 2.215 1.236 ( 0.000 1.197 0.000) 1.197 1.262 ( 0.000 -4.799 0.000) 4.799 1.286 ( 0.000 -0.518 0.000) 0.518 1.320 ( 0.000 1.989 0.000) 1.989 1.324 ( 0.000 -0.361 0.000) 0.361 1.328 ( 0.000 4.577 0.000) 4.577 1.329 ( 0.000 -0.833 0.000) 0.833 1.384 ( 0.000 0.363 0.000) 0.363 1.387 ( 0.000 5.450 0.000) 5.450 1.389 ( 0.000 0.216 0.000) 0.216 1.448 ( 0.000 0.131 0.000) 0.131 1.455 ( 0.000 -0.567 0.000) 0.567 1.470 ( 0.000 2.918 0.000) 2.918 1.541 ( 0.000 1.159 0.000) 1.159 1.568 ( 0.000 -3.264 0.000) 3.264 1.656 ( 0.000 -3.798 0.000) 3.798 1.713 ( 0.000 1.438 0.000) 1.438 1.744 ( 0.000 1.647 0.000) 1.647 1.757 ( 0.000 -2.212 0.000) 2.212 1.766 ( 0.000 -2.066 0.000) 2.066 1.817 ( 0.000 -1.892 0.000) 1.892 1.899 ( 0.000 7.378 0.000) 7.378 1.917 ( 0.000 0.461 0.000) 0.461 1.962 ( 0.000 4.820 0.000) 4.820 1.978 ( 0.000 6.510 0.000) 6.510 2.013 ( 0.000 5.371 0.000) 5.371 2.079 ( 0.000 6.343 0.000) 6.343 2.083 ( 0.000 1.490 0.000) 1.490 2.146 ( 0.000 7.713 0.000) 7.713 2.190 ( 0.000 -2.279 0.000) 2.279 2.356 ( 0.000 1.314 0.000) 1.314 2.374 ( 0.000 0.701 0.000) 0.701 2.481 ( 0.000 3.760 0.000) 3.760 2.568 ( 0.000 3.399 0.000) 3.399 2.624 ( 0.000 -2.139 0.000) 2.139 2.635 ( 0.000 1.213 0.000) 1.213 2.637 ( 0.000 0.314 0.000) 0.314 2.638 ( 0.000 -2.192 0.000) 2.192 2.812 ( 0.000 2.699 0.000) 2.699 2.824 ( 0.000 -3.919 0.000) 3.919 2.877 ( 0.000 5.923 0.000) 5.923 2.879 ( 0.000 -1.836 0.000) 1.836 3.067 ( 0.000 -0.561 0.000) 0.561 3.080 ( 0.000 -2.939 0.000) 2.939 3.088 ( 0.000 0.137 0.000) 0.137 3.201 ( 0.000 -0.771 0.000) 0.771 3.237 ( 0.000 1.172 0.000) 1.172 3.264 ( 0.000 -2.362 0.000) 2.362 3.274 ( 0.000 -0.398 0.000) 0.398 3.457 ( 0.000 -5.867 0.000) 5.867 3.487 ( 0.000 -3.206 0.000) 3.206 3.496 ( 0.000 -6.093 0.000) 6.093 3.506 ( 0.000 1.531 0.000) 1.531 3.620 ( 0.000 4.083 0.000) 4.083 3.651 ( 0.000 0.104 0.000) 0.104 3.687 ( 0.000 0.551 0.000) 0.551 3.691 ( 0.000 4.938 0.000) 4.938 3.739 ( 0.000 -1.799 0.000) 1.799 3.795 ( 0.000 1.291 0.000) 1.291 3.822 ( 0.000 -0.314 0.000) 0.314 3.938 ( 0.000 -0.544 0.000) 0.544 4.775 ( 0.000 4.158 0.000) 4.158 4.805 ( 0.000 4.589 0.000) 4.589 5.051 ( 0.000 -2.988 0.000) 2.988 5.197 ( 0.000 -2.998 0.000) 2.998 5.981 ( 0.000 2.555 0.000) 2.555 6.122 ( 0.000 -0.885 0.000) 0.885 6.651 ( 0.000 3.156 0.000) 3.156 6.663 ( 0.000 2.674 0.000) 2.674 6.864 ( 0.000 8.933 0.000) 8.933 6.952 ( 0.000 -1.678 0.000) 1.678 7.076 ( 0.000 0.306 0.000) 0.306 7.442 ( 0.000 -0.629 0.000) 0.629 7.498 ( 0.000 -0.473 0.000) 0.473 7.528 ( 0.000 -0.360 0.000) 0.360 7.570 ( 0.000 -2.867 0.000) 2.867 7.622 ( 0.000 -3.065 0.000) 3.065 7.717 ( 0.000 0.628 0.000) 0.628 7.751 ( 0.000 -0.202 0.000) 0.202 7.805 ( 0.000 -0.825 0.000) 0.825 7.934 ( 0.000 -1.552 0.000) 1.552 ======================= Grid point 6 (5/24) ======================= q-point: ( 0.20 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.367 ( 9.575 7.620 0.000) 12.237 0.379 ( 10.396 7.424 0.000) 12.775 0.407 ( 8.330 5.619 0.000) 10.048 0.686 ( 12.688 15.147 0.000) 19.759 0.695 ( 2.529 3.770 0.000) 4.540 0.753 ( 3.102 8.776 0.000) 9.308 0.803 ( 5.990 2.044 0.000) 6.329 0.961 ( -1.237 -3.730 0.000) 3.929 1.050 ( -3.889 -0.391 0.000) 3.909 1.057 ( -3.584 1.256 0.000) 3.797 1.106 ( -3.160 0.414 0.000) 3.187 1.120 ( -3.054 -2.441 0.000) 3.909 1.156 ( -3.215 -0.815 0.000) 3.316 1.172 ( -1.679 -1.815 0.000) 2.473 1.190 ( -3.914 2.264 0.000) 4.521 1.192 ( -0.896 0.149 0.000) 0.908 1.251 ( -0.668 -2.964 0.000) 3.038 1.286 ( -1.237 0.648 0.000) 1.397 1.296 ( -0.438 2.061 0.000) 2.107 1.299 ( 1.000 1.439 0.000) 1.752 1.330 ( -0.314 4.076 0.000) 4.088 1.373 ( 0.733 -1.312 0.000) 1.503 1.375 ( 1.937 -0.676 0.000) 2.052 1.408 ( 0.781 0.795 0.000) 1.114 1.424 ( -1.107 1.207 0.000) 1.638 1.447 ( -0.103 -2.205 0.000) 2.208 1.483 ( 2.953 2.214 0.000) 3.691 1.515 ( 3.394 1.776 0.000) 3.830 1.552 ( -0.942 -2.798 0.000) 2.952 1.580 ( 2.907 -1.409 0.000) 3.230 1.637 ( -1.951 -2.605 0.000) 3.255 1.688 ( -1.195 0.352 0.000) 1.246 1.733 ( -1.796 0.706 0.000) 1.930 1.753 ( -0.162 -1.135 0.000) 1.147 1.781 ( 1.278 -1.084 0.000) 1.676 1.829 ( 0.414 -1.493 0.000) 1.549 1.884 ( -1.576 2.371 0.000) 2.847 1.912 ( 0.858 6.694 0.000) 6.749 1.973 ( -1.797 7.521 0.000) 7.733 1.994 ( 1.581 4.038 0.000) 4.337 1.998 ( 0.029 6.075 0.000) 6.075 2.049 ( -2.250 5.697 0.000) 6.125 2.078 ( -0.326 1.615 0.000) 1.648 2.120 ( -1.968 6.583 0.000) 6.871 2.171 ( -1.654 -2.034 0.000) 2.622 2.296 ( -11.848 16.178 0.000) 20.053 2.385 ( 1.333 0.113 0.000) 1.338 2.431 ( -3.485 4.534 0.000) 5.718 2.507 ( 1.642 3.319 0.000) 3.703 2.555 ( -1.639 3.570 0.000) 3.928 2.625 ( 0.361 -1.508 0.000) 1.551 2.630 ( 0.345 -0.826 0.000) 0.895 2.666 ( 1.119 -0.788 0.000) 1.369 2.682 ( 1.087 3.696 0.000) 3.853 2.846 ( 1.813 -1.064 0.000) 2.102 2.892 ( -0.441 4.766 0.000) 4.787 2.910 ( 3.142 1.409 0.000) 3.444 3.045 ( -0.307 -2.636 0.000) 2.654 3.081 ( -0.739 0.404 0.000) 0.842 3.107 ( 0.494 -1.225 0.000) 1.320 3.191 ( -2.429 -5.771 0.000) 6.261 3.194 ( -0.864 -1.418 0.000) 1.661 3.251 ( 0.085 -0.120 0.000) 0.147 3.263 ( 1.129 1.263 0.000) 1.693 3.433 ( -4.834 0.160 0.000) 4.837 3.453 ( -1.525 -3.491 0.000) 3.809 3.510 ( 0.881 -5.113 0.000) 5.189 3.526 ( 0.565 -2.893 0.000) 2.947 3.618 ( -1.151 0.872 0.000) 1.444 3.636 ( 1.355 1.504 0.000) 2.024 3.671 ( -0.761 4.122 0.000) 4.192 3.742 ( 2.349 0.806 0.000) 2.483 3.771 ( -0.520 0.101 0.000) 0.529 3.840 ( 1.023 -0.708 0.000) 1.244 3.884 ( 2.849 -5.925 0.000) 6.575 3.940 ( -0.320 -2.075 0.000) 2.099 4.797 ( 1.816 5.321 0.000) 5.622 4.819 ( 1.187 5.418 0.000) 5.546 5.087 ( 0.212 -3.091 0.000) 3.098 5.157 ( -3.172 -0.552 0.000) 3.220 6.070 ( 7.902 -1.201 0.000) 7.992 6.220 ( 7.858 -4.630 0.000) 9.121 6.650 ( -0.072 3.232 0.000) 3.233 6.660 ( -0.253 2.831 0.000) 2.842 6.846 ( -1.892 2.917 0.000) 3.477 6.934 ( -0.723 5.505 0.000) 5.552 6.986 ( -4.233 12.469 0.000) 13.168 7.273 ( -10.123 -4.437 0.000) 11.052 7.499 ( 0.076 -0.846 0.000) 0.849 7.506 ( 0.157 -2.724 0.000) 2.729 7.631 ( 0.715 -2.702 0.000) 2.795 7.650 ( 1.362 -1.320 0.000) 1.896 7.723 ( 0.645 -0.322 0.000) 0.721 7.751 ( -0.060 -0.187 0.000) 0.197 7.823 ( 1.618 -1.379 0.000) 2.126 7.946 ( -0.385 -3.083 0.000) 3.107 ======================= Grid point 7 (6/24) ======================= q-point: ( 0.40 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.582 ( 9.294 3.551 0.000) 9.950 0.616 ( 9.570 4.480 0.000) 10.567 0.636 ( 11.294 2.830 0.000) 11.643 0.734 ( 0.000 3.091 0.000) 3.091 0.790 ( -2.099 9.077 0.000) 9.317 0.841 ( -6.481 0.303 0.000) 6.488 0.909 ( 2.804 -0.977 0.000) 2.969 0.933 ( -0.433 3.807 0.000) 3.832 0.984 ( 2.506 1.769 0.000) 3.067 1.010 ( -2.057 0.342 0.000) 2.085 1.033 ( 0.532 2.673 0.000) 2.726 1.067 ( 0.543 -0.388 0.000) 0.667 1.102 ( -1.163 2.461 0.000) 2.722 1.108 ( -2.447 -1.633 0.000) 2.942 1.117 ( -2.564 1.094 0.000) 2.787 1.182 ( -1.882 0.439 0.000) 1.932 1.236 ( -0.500 0.133 0.000) 0.517 1.259 ( -2.826 2.157 0.000) 3.555 1.282 ( 0.929 2.631 0.000) 2.791 1.307 ( -1.017 2.805 0.000) 2.983 1.347 ( 2.484 0.056 0.000) 2.485 1.385 ( -0.573 -1.125 0.000) 1.263 1.392 ( 0.320 -2.011 0.000) 2.037 1.410 ( -0.939 -0.126 0.000) 0.948 1.415 ( 1.014 0.209 0.000) 1.035 1.441 ( -0.901 -1.140 0.000) 1.453 1.528 ( 1.330 0.402 0.000) 1.390 1.542 ( -0.253 -1.671 0.000) 1.690 1.557 ( 0.759 0.351 0.000) 0.836 1.583 ( -2.203 -0.974 0.000) 2.409 1.650 ( 2.270 -1.459 0.000) 2.699 1.687 ( -1.961 -0.617 0.000) 2.055 1.693 ( 2.321 0.574 0.000) 2.391 1.744 ( -1.268 0.369 0.000) 1.320 1.800 ( 0.616 -1.108 0.000) 1.268 1.819 ( -1.097 -1.371 0.000) 1.756 1.871 ( 0.374 3.330 0.000) 3.351 1.895 ( -1.879 3.675 0.000) 4.127 1.973 ( 2.102 9.073 0.000) 9.313 2.000 ( -0.963 6.832 0.000) 6.900 2.003 ( 0.461 8.741 0.000) 8.753 2.023 ( 0.205 3.947 0.000) 3.953 2.057 ( -1.675 6.293 0.000) 6.512 2.084 ( -5.941 14.899 0.000) 16.039 2.100 ( 0.691 0.728 0.000) 1.004 2.132 ( -2.024 0.267 0.000) 2.041 2.433 ( 2.785 -0.604 0.000) 2.850 2.461 ( 1.874 -2.538 0.000) 3.155 2.512 ( -1.723 3.954 0.000) 4.313 2.522 ( -0.642 1.891 0.000) 1.997 2.638 ( 0.632 -1.694 0.000) 1.808 2.642 ( 0.361 -1.457 0.000) 1.501 2.685 ( 0.936 1.217 0.000) 1.536 2.699 ( 0.041 2.920 0.000) 2.920 2.877 ( 0.744 3.308 0.000) 3.391 2.883 ( -0.207 4.499 0.000) 4.504 2.993 ( 3.366 -4.087 0.000) 5.295 3.034 ( -0.911 -2.962 0.000) 3.099 3.072 ( 0.601 -0.924 0.000) 1.102 3.102 ( -1.221 -1.756 0.000) 2.139 3.157 ( -0.414 -5.024 0.000) 5.041 3.168 ( -1.126 -2.684 0.000) 2.911 3.259 ( 1.592 1.708 0.000) 2.335 3.325 ( 3.648 0.317 0.000) 3.661 3.327 ( -4.487 0.863 0.000) 4.569 3.402 ( -3.187 -1.386 0.000) 3.475 3.523 ( 0.304 -3.202 0.000) 3.216 3.527 ( -0.161 -2.109 0.000) 2.116 3.613 ( 0.481 0.792 0.000) 0.926 3.632 ( -1.116 1.540 0.000) 1.902 3.687 ( 1.652 1.974 0.000) 2.575 3.723 ( -1.703 2.300 0.000) 2.862 3.829 ( 3.357 -2.588 0.000) 4.239 3.866 ( 1.542 -1.203 0.000) 1.956 3.887 ( -1.606 -3.371 0.000) 3.734 3.908 ( -2.240 -2.066 0.000) 3.047 4.839 ( 1.617 7.745 0.000) 7.912 4.846 ( 0.921 7.624 0.000) 7.680 5.068 ( -0.756 0.699 0.000) 1.030 5.087 ( -2.623 1.328 0.000) 2.940 6.265 ( 8.659 -6.933 0.000) 11.093 6.360 ( 1.919 -9.317 0.000) 9.512 6.649 ( 0.080 3.043 0.000) 3.044 6.654 ( -0.301 3.107 0.000) 3.121 6.825 ( 2.259 -1.432 0.000) 2.674 6.917 ( -3.279 8.684 0.000) 9.282 6.943 ( 1.629 12.019 0.000) 12.129 7.050 ( -9.336 0.250 0.000) 9.339 7.501 ( 0.191 -1.711 0.000) 1.722 7.506 ( -0.173 -2.669 0.000) 2.675 7.648 ( 0.687 -1.851 0.000) 1.974 7.658 ( -0.216 -1.011 0.000) 1.034 7.738 ( 0.595 -0.691 0.000) 0.912 7.747 ( -0.290 -0.401 0.000) 0.495 7.868 ( 2.328 -2.209 0.000) 3.209 7.916 ( -2.020 -2.734 0.000) 3.399 ======================= Grid point 10 (7/24) ======================= q-point: ( 0.00 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.471 ( 0.000 9.440 0.000) 9.440 0.485 ( 0.000 12.658 0.000) 12.658 0.519 ( 0.000 12.952 0.000) 12.952 0.707 ( 0.000 3.062 0.000) 3.062 0.760 ( 0.000 2.737 0.000) 2.737 0.892 ( 0.000 -2.101 0.000) 2.101 0.938 ( 0.000 17.020 0.000) 17.020 0.950 ( 0.000 11.123 0.000) 11.123 1.060 ( 0.000 -2.947 0.000) 2.947 1.089 ( 0.000 -3.851 0.000) 3.851 1.106 ( 0.000 -0.459 0.000) 0.459 1.142 ( 0.000 1.054 0.000) 1.054 1.142 ( 0.000 -6.891 0.000) 6.891 1.150 ( 0.000 -4.587 0.000) 4.587 1.181 ( 0.000 0.756 0.000) 0.756 1.205 ( 0.000 0.709 0.000) 0.709 1.233 ( 0.000 -6.655 0.000) 6.655 1.253 ( 0.000 -1.772 0.000) 1.772 1.268 ( 0.000 1.954 0.000) 1.954 1.316 ( 0.000 -0.630 0.000) 0.630 1.342 ( 0.000 -1.417 0.000) 1.417 1.359 ( 0.000 -1.370 0.000) 1.370 1.413 ( 0.000 2.257 0.000) 2.257 1.438 ( 0.000 0.445 0.000) 0.445 1.450 ( 0.000 4.962 0.000) 4.962 1.484 ( 0.000 3.320 0.000) 3.320 1.487 ( 0.000 -5.497 0.000) 5.497 1.499 ( 0.000 4.858 0.000) 4.858 1.532 ( 0.000 2.562 0.000) 2.562 1.590 ( 0.000 3.196 0.000) 3.196 1.627 ( 0.000 0.592 0.000) 0.592 1.708 ( 0.000 -2.720 0.000) 2.720 1.727 ( 0.000 -0.173 0.000) 0.173 1.729 ( 0.000 -1.929 0.000) 1.929 1.791 ( 0.000 2.316 0.000) 2.316 1.795 ( 0.000 -0.499 0.000) 0.499 1.940 ( 0.000 1.175 0.000) 1.175 1.997 ( 0.000 -1.665 0.000) 1.665 2.003 ( 0.000 2.782 0.000) 2.782 2.047 ( 0.000 1.208 0.000) 1.208 2.131 ( 0.000 6.751 0.000) 6.751 2.177 ( 0.000 3.539 0.000) 3.539 2.198 ( 0.000 8.530 0.000) 8.530 2.201 ( 0.000 6.150 0.000) 6.150 2.331 ( 0.000 9.101 0.000) 9.101 2.366 ( 0.000 -1.167 0.000) 1.167 2.378 ( 0.000 0.642 0.000) 0.642 2.559 ( 0.000 2.833 0.000) 2.833 2.562 ( 0.000 -4.327 0.000) 4.327 2.579 ( 0.000 -3.612 0.000) 3.612 2.654 ( 0.000 4.956 0.000) 4.956 2.683 ( 0.000 3.993 0.000) 3.993 2.693 ( 0.000 4.579 0.000) 4.579 2.758 ( 0.000 -1.957 0.000) 1.957 2.836 ( 0.000 -0.912 0.000) 0.912 2.846 ( 0.000 -1.091 0.000) 1.091 3.001 ( 0.000 6.100 0.000) 6.100 3.040 ( 0.000 -0.621 0.000) 0.621 3.053 ( 0.000 -0.721 0.000) 0.721 3.083 ( 0.000 -0.350 0.000) 0.350 3.185 ( 0.000 -0.733 0.000) 0.733 3.210 ( 0.000 -2.841 0.000) 2.841 3.235 ( 0.000 -1.648 0.000) 1.648 3.274 ( 0.000 0.263 0.000) 0.263 3.343 ( 0.000 -5.812 0.000) 5.812 3.374 ( 0.000 -6.089 0.000) 6.089 3.426 ( 0.000 -2.579 0.000) 2.579 3.520 ( 0.000 -0.760 0.000) 0.760 3.643 ( 0.000 -0.205 0.000) 0.205 3.687 ( 0.000 2.542 0.000) 2.542 3.698 ( 0.000 0.278 0.000) 0.278 3.706 ( 0.000 -1.033 0.000) 1.033 3.779 ( 0.000 4.022 0.000) 4.022 3.818 ( 0.000 0.037 0.000) 0.037 3.820 ( 0.000 1.054 0.000) 1.054 3.921 ( 0.000 -1.189 0.000) 1.189 4.866 ( 0.000 4.456 0.000) 4.456 4.905 ( 0.000 5.028 0.000) 5.028 4.992 ( 0.000 -2.684 0.000) 2.684 5.126 ( 0.000 -3.993 0.000) 3.993 6.074 ( 0.000 7.523 0.000) 7.523 6.155 ( 0.000 4.945 0.000) 4.945 6.660 ( 0.000 -4.340 0.000) 4.340 6.664 ( 0.000 -3.712 0.000) 3.712 6.959 ( 0.000 3.876 0.000) 3.876 7.043 ( 0.000 8.367 0.000) 8.367 7.124 ( 0.000 5.254 0.000) 5.254 7.430 ( 0.000 -0.653 0.000) 0.653 7.483 ( 0.000 -1.058 0.000) 1.058 7.499 ( 0.000 -2.814 0.000) 2.814 7.509 ( 0.000 -3.013 0.000) 3.013 7.543 ( 0.000 -4.803 0.000) 4.803 7.743 ( 0.000 2.061 0.000) 2.061 7.748 ( 0.000 -0.035 0.000) 0.035 7.786 ( 0.000 -1.085 0.000) 1.085 7.895 ( 0.000 -2.365 0.000) 2.365 ======================= Grid point 11 (8/24) ======================= q-point: ( 0.20 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.531 ( 5.144 8.314 0.000) 9.777 0.560 ( 4.675 10.464 0.000) 11.461 0.567 ( 6.950 10.782 0.000) 12.828 0.747 ( 3.276 3.875 0.000) 5.074 0.815 ( 4.493 1.768 0.000) 4.828 0.898 ( -0.216 -1.727 0.000) 1.740 0.980 ( 2.386 10.678 0.000) 10.941 1.004 ( 3.588 6.377 0.000) 7.318 1.047 ( -3.593 -3.419 0.000) 4.959 1.062 ( 0.800 1.568 0.000) 1.761 1.092 ( -1.658 3.076 0.000) 3.495 1.110 ( -2.931 -0.941 0.000) 3.078 1.111 ( -2.375 -1.956 0.000) 3.077 1.116 ( -2.100 0.139 0.000) 2.105 1.177 ( 0.493 -3.462 0.000) 3.497 1.214 ( 0.194 1.316 0.000) 1.330 1.226 ( -2.375 1.608 0.000) 2.868 1.248 ( 0.053 -3.062 0.000) 3.063 1.282 ( 2.360 -6.704 0.000) 7.107 1.316 ( -0.696 -1.393 0.000) 1.557 1.335 ( -0.132 -0.915 0.000) 0.924 1.337 ( 0.630 -0.590 0.000) 0.863 1.403 ( -0.849 2.572 0.000) 2.708 1.431 ( -1.731 1.977 0.000) 2.628 1.461 ( -1.978 3.104 0.000) 3.680 1.479 ( 0.474 -0.200 0.000) 0.515 1.505 ( -0.574 2.759 0.000) 2.818 1.514 ( 3.020 -0.896 0.000) 3.150 1.550 ( 2.564 2.774 0.000) 3.777 1.593 ( 0.151 1.619 0.000) 1.626 1.628 ( -0.150 1.340 0.000) 1.348 1.688 ( -0.344 -0.338 0.000) 0.482 1.711 ( -1.373 -2.134 0.000) 2.537 1.760 ( 1.765 -1.239 0.000) 2.157 1.785 ( -0.407 2.366 0.000) 2.401 1.805 ( 0.389 -1.047 0.000) 1.117 1.926 ( -0.630 1.682 0.000) 1.796 1.998 ( -0.739 2.338 0.000) 2.452 2.008 ( 0.695 -1.600 0.000) 1.744 2.063 ( 0.955 0.107 0.000) 0.961 2.114 ( -0.710 6.791 0.000) 6.828 2.146 ( -1.902 4.692 0.000) 5.063 2.194 ( -1.134 6.483 0.000) 6.581 2.200 ( -0.284 8.631 0.000) 8.635 2.315 ( -1.188 10.790 0.000) 10.855 2.356 ( -0.289 -2.719 0.000) 2.734 2.377 ( 0.102 -0.486 0.000) 0.497 2.526 ( -5.593 -0.239 0.000) 5.598 2.578 ( 0.736 -0.517 0.000) 0.899 2.592 ( 1.024 0.431 0.000) 1.111 2.611 ( -3.097 2.626 0.000) 4.060 2.648 ( -1.634 5.555 0.000) 5.790 2.703 ( 1.834 3.672 0.000) 4.105 2.778 ( 0.536 3.888 0.000) 3.925 2.778 ( 2.131 -3.233 0.000) 3.872 2.941 ( 2.379 -4.362 0.000) 4.968 2.988 ( -0.484 4.290 0.000) 4.318 3.002 ( -2.762 2.289 0.000) 3.587 3.070 ( 0.737 -2.176 0.000) 2.297 3.078 ( -1.150 -0.450 0.000) 1.235 3.119 ( -3.738 -0.817 0.000) 3.826 3.162 ( -1.794 -1.482 0.000) 2.327 3.251 ( 1.764 0.131 0.000) 1.769 3.285 ( 1.258 0.647 0.000) 1.415 3.387 ( 0.973 -3.560 0.000) 3.691 3.405 ( 2.114 -5.409 0.000) 5.807 3.414 ( -2.534 -3.305 0.000) 4.164 3.463 ( -1.701 -1.649 0.000) 2.369 3.633 ( -0.391 0.816 0.000) 0.905 3.677 ( 0.295 2.062 0.000) 2.083 3.725 ( 2.000 -1.330 0.000) 2.402 3.745 ( -0.815 2.751 0.000) 2.870 3.792 ( 1.978 -2.498 0.000) 3.186 3.798 ( -1.318 1.451 0.000) 1.960 3.825 ( 0.171 -0.639 0.000) 0.662 3.908 ( -1.236 -1.660 0.000) 2.070 4.910 ( 3.941 5.496 0.000) 6.763 4.938 ( 3.001 6.101 0.000) 6.800 5.050 ( 3.800 -0.930 0.000) 3.912 5.143 ( 0.832 -1.068 0.000) 1.353 6.099 ( 2.396 4.877 0.000) 5.434 6.179 ( 2.199 1.415 0.000) 2.615 6.644 ( -1.805 -5.384 0.000) 5.678 6.663 ( -0.000 -4.182 0.000) 4.182 6.905 ( -2.770 6.294 0.000) 6.876 7.098 ( 3.158 7.972 0.000) 8.574 7.140 ( 0.843 3.713 0.000) 3.808 7.238 ( -11.799 2.119 0.000) 11.987 7.463 ( -0.683 -1.444 0.000) 1.598 7.470 ( -0.834 -1.988 0.000) 2.156 7.568 ( 1.864 -3.446 0.000) 3.918 7.615 ( 3.000 -2.740 0.000) 4.063 7.732 ( -0.679 1.424 0.000) 1.577 7.747 ( -0.173 -0.166 0.000) 0.240 7.792 ( 0.681 -1.670 0.000) 1.803 7.887 ( -0.943 -2.997 0.000) 3.142 ======================= Grid point 12 (9/24) ======================= q-point: ( 0.40 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.668 ( 6.863 5.003 0.000) 8.492 0.711 ( 7.602 5.582 0.000) 9.432 0.739 ( 7.902 7.491 0.000) 10.888 0.802 ( -0.344 3.576 0.000) 3.593 0.857 ( -2.902 2.305 0.000) 3.706 0.892 ( -3.134 1.754 0.000) 3.592 0.952 ( 1.201 0.836 0.000) 1.463 1.003 ( -2.486 3.123 0.000) 3.992 1.016 ( -1.799 -2.706 0.000) 3.249 1.037 ( -2.007 3.783 0.000) 4.283 1.054 ( -0.844 0.322 0.000) 0.903 1.061 ( -0.964 -2.420 0.000) 2.605 1.084 ( 0.710 0.291 0.000) 0.768 1.116 ( -0.515 5.835 0.000) 5.858 1.202 ( 0.439 2.211 0.000) 2.254 1.211 ( 2.348 -0.550 0.000) 2.411 1.213 ( -0.299 1.310 0.000) 1.343 1.244 ( -0.281 -2.400 0.000) 2.416 1.295 ( -0.527 -2.652 0.000) 2.704 1.307 ( -0.971 -3.378 0.000) 3.515 1.364 ( 2.151 -1.756 0.000) 2.777 1.373 ( 3.192 2.524 0.000) 4.069 1.389 ( -0.030 0.843 0.000) 0.844 1.402 ( -0.854 -0.865 0.000) 1.215 1.410 ( -2.090 1.485 0.000) 2.564 1.454 ( -3.232 4.676 0.000) 5.685 1.511 ( 1.523 -0.675 0.000) 1.666 1.543 ( -0.645 1.042 0.000) 1.225 1.580 ( 1.036 1.426 0.000) 1.763 1.611 ( -1.361 3.090 0.000) 3.377 1.635 ( 2.613 0.026 0.000) 2.614 1.677 ( -1.696 -0.898 0.000) 1.919 1.709 ( 2.372 0.629 0.000) 2.454 1.766 ( -1.955 0.790 0.000) 2.109 1.791 ( 1.004 -0.474 0.000) 1.110 1.804 ( -0.287 -0.369 0.000) 0.467 1.930 ( 0.925 2.649 0.000) 2.806 1.961 ( -1.945 2.913 0.000) 3.503 2.033 ( 1.517 -1.521 0.000) 2.148 2.065 ( -0.989 -1.889 0.000) 2.132 2.112 ( -0.011 5.544 0.000) 5.544 2.115 ( -0.781 5.372 0.000) 5.429 2.172 ( -0.187 8.395 0.000) 8.397 2.183 ( -0.926 8.638 0.000) 8.687 2.300 ( 0.660 11.302 0.000) 11.321 2.368 ( -5.001 10.192 0.000) 11.352 2.372 ( 1.340 -4.013 0.000) 4.231 2.388 ( -0.726 -4.284 0.000) 4.346 2.588 ( 0.243 0.331 0.000) 0.411 2.595 ( -0.019 -2.360 0.000) 2.360 2.598 ( -0.084 0.540 0.000) 0.546 2.609 ( -1.646 5.351 0.000) 5.599 2.754 ( 2.433 4.192 0.000) 4.847 2.788 ( -0.440 4.548 0.000) 4.569 2.845 ( 3.502 -5.258 0.000) 6.317 2.915 ( -3.029 -5.734 0.000) 6.485 2.987 ( 0.479 2.839 0.000) 2.879 2.989 ( 0.308 2.880 0.000) 2.897 3.046 ( -1.027 -1.235 0.000) 1.607 3.052 ( -1.340 -2.269 0.000) 2.635 3.107 ( 1.006 -0.060 0.000) 1.008 3.130 ( -1.159 -0.845 0.000) 1.434 3.284 ( 1.506 0.559 0.000) 1.606 3.334 ( 2.648 0.534 0.000) 2.701 3.334 ( -3.333 -0.523 0.000) 3.374 3.378 ( -1.393 -0.902 0.000) 1.660 3.444 ( 1.282 -4.556 0.000) 4.733 3.459 ( -0.124 -4.403 0.000) 4.405 3.639 ( 1.021 1.694 0.000) 1.978 3.671 ( -1.406 2.107 0.000) 2.533 3.730 ( 0.583 2.387 0.000) 2.457 3.759 ( -1.031 0.489 0.000) 1.141 3.776 ( 1.338 -1.782 0.000) 2.228 3.807 ( -0.693 -3.875 0.000) 3.936 3.838 ( 1.116 -1.590 0.000) 1.943 3.872 ( -1.905 -1.994 0.000) 2.758 5.011 ( 4.374 8.361 0.000) 9.436 5.017 ( 3.455 8.547 0.000) 9.219 5.098 ( 0.405 2.581 0.000) 2.612 5.129 ( -2.249 2.930 0.000) 3.694 6.174 ( 4.067 -1.242 0.000) 4.252 6.224 ( 0.528 -3.603 0.000) 3.641 6.613 ( 0.100 -7.239 0.000) 7.240 6.647 ( -1.681 -5.699 0.000) 5.941 6.883 ( 1.286 7.444 0.000) 7.554 6.989 ( -8.798 3.490 0.000) 9.465 7.152 ( 1.717 8.073 0.000) 8.253 7.168 ( 0.214 6.994 0.000) 6.997 7.452 ( -0.209 -1.625 0.000) 1.638 7.455 ( -0.477 -2.206 0.000) 2.257 7.610 ( 1.838 -1.966 0.000) 2.691 7.638 ( -0.494 -1.405 0.000) 1.489 7.727 ( 0.353 -0.093 0.000) 0.366 7.739 ( -0.554 -0.379 0.000) 0.671 7.817 ( 1.579 -2.791 0.000) 3.207 7.855 ( -1.824 -3.332 0.000) 3.799 ======================= Grid point 15 (10/24) ======================= q-point: ( 0.00 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.658 ( 0.000 9.139 0.000) 9.139 0.721 ( 0.000 11.629 0.000) 11.629 0.737 ( 0.000 8.585 0.000) 8.585 0.774 ( 0.000 3.181 0.000) 3.181 0.780 ( 0.000 -1.977 0.000) 1.977 0.885 ( 0.000 1.192 0.000) 1.192 0.937 ( 0.000 -10.116 0.000) 10.116 0.966 ( 0.000 -5.696 0.000) 5.696 0.993 ( 0.000 -2.458 0.000) 2.458 1.018 ( 0.000 -4.812 0.000) 4.812 1.081 ( 0.000 0.209 0.000) 0.209 1.105 ( 0.000 -4.083 0.000) 4.083 1.160 ( 0.000 6.071 0.000) 6.071 1.169 ( 0.000 1.825 0.000) 1.825 1.213 ( 0.000 -2.366 0.000) 2.366 1.218 ( 0.000 2.514 0.000) 2.514 1.224 ( 0.000 -0.193 0.000) 0.193 1.256 ( 0.000 0.577 0.000) 0.577 1.306 ( 0.000 1.838 0.000) 1.838 1.314 ( 0.000 -0.279 0.000) 0.279 1.334 ( 0.000 -1.156 0.000) 1.156 1.356 ( 0.000 10.298 0.000) 10.298 1.372 ( 0.000 -5.773 0.000) 5.773 1.434 ( 0.000 -0.594 0.000) 0.594 1.447 ( 0.000 2.381 0.000) 2.381 1.540 ( 0.000 2.046 0.000) 2.046 1.556 ( 0.000 -0.298 0.000) 0.298 1.556 ( 0.000 5.561 0.000) 5.561 1.586 ( 0.000 -5.876 0.000) 5.876 1.587 ( 0.000 3.367 0.000) 3.367 1.639 ( 0.000 -0.150 0.000) 0.150 1.670 ( 0.000 -4.121 0.000) 4.121 1.676 ( 0.000 1.087 0.000) 1.087 1.708 ( 0.000 -1.608 0.000) 1.608 1.797 ( 0.000 0.737 0.000) 0.737 1.813 ( 0.000 -0.280 0.000) 0.280 1.966 ( 0.000 1.898 0.000) 1.898 1.989 ( 0.000 1.111 0.000) 1.111 2.013 ( 0.000 -2.786 0.000) 2.786 2.016 ( 0.000 -0.929 0.000) 0.929 2.249 ( 0.000 5.018 0.000) 5.018 2.307 ( 0.000 4.485 0.000) 4.485 2.308 ( 0.000 7.618 0.000) 7.618 2.322 ( 0.000 -2.767 0.000) 2.767 2.357 ( 0.000 7.555 0.000) 7.555 2.373 ( 0.000 -1.207 0.000) 1.207 2.457 ( 0.000 -6.522 0.000) 6.522 2.480 ( 0.000 5.764 0.000) 5.764 2.485 ( 0.000 -5.655 0.000) 5.655 2.562 ( 0.000 -2.757 0.000) 2.757 2.733 ( 0.000 2.972 0.000) 2.972 2.758 ( 0.000 2.778 0.000) 2.778 2.766 ( 0.000 1.522 0.000) 1.522 2.775 ( 0.000 0.459 0.000) 0.459 2.806 ( 0.000 1.151 0.000) 1.151 2.840 ( 0.000 -0.286 0.000) 0.286 3.039 ( 0.000 -0.162 0.000) 0.162 3.041 ( 0.000 -0.558 0.000) 0.558 3.079 ( 0.000 1.555 0.000) 1.555 3.083 ( 0.000 0.309 0.000) 0.309 3.178 ( 0.000 0.138 0.000) 0.138 3.180 ( 0.000 0.566 0.000) 0.566 3.195 ( 0.000 -1.821 0.000) 1.821 3.238 ( 0.000 -4.808 0.000) 4.808 3.270 ( 0.000 -0.429 0.000) 0.429 3.284 ( 0.000 -2.668 0.000) 2.668 3.413 ( 0.000 1.577 0.000) 1.577 3.471 ( 0.000 -3.663 0.000) 3.663 3.658 ( 0.000 1.599 0.000) 1.599 3.689 ( 0.000 -1.234 0.000) 1.234 3.707 ( 0.000 0.702 0.000) 0.702 3.714 ( 0.000 0.331 0.000) 0.331 3.824 ( 0.000 0.525 0.000) 0.525 3.831 ( 0.000 0.024 0.000) 0.024 3.845 ( 0.000 2.879 0.000) 2.879 3.891 ( 0.000 -1.956 0.000) 1.956 4.928 ( 0.000 1.957 0.000) 1.957 4.955 ( 0.000 -1.310 0.000) 1.310 4.987 ( 0.000 3.576 0.000) 3.576 5.053 ( 0.000 -3.520 0.000) 3.520 6.268 ( 0.000 11.967 0.000) 11.967 6.309 ( 0.000 10.294 0.000) 10.294 6.501 ( 0.000 -11.216 0.000) 11.216 6.517 ( 0.000 -10.304 0.000) 10.304 7.074 ( 0.000 6.364 0.000) 6.364 7.141 ( 0.000 0.781 0.000) 0.781 7.257 ( 0.000 7.629 0.000) 7.629 7.388 ( 0.000 -5.135 0.000) 5.135 7.451 ( 0.000 -0.567 0.000) 0.567 7.460 ( 0.000 -1.154 0.000) 1.154 7.464 ( 0.000 -2.311 0.000) 2.311 7.464 ( 0.000 -1.658 0.000) 1.658 7.752 ( 0.000 0.472 0.000) 0.472 7.766 ( 0.000 -0.915 0.000) 0.915 7.791 ( 0.000 2.804 0.000) 2.804 7.846 ( 0.000 -2.759 0.000) 2.759 ======================= Grid point 16 (11/24) ======================= q-point: ( 0.20 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.691 ( 2.853 8.098 0.000) 8.586 0.749 ( 1.882 8.215 0.000) 8.428 0.777 ( 4.388 8.929 0.000) 9.949 0.819 ( 3.246 1.989 0.000) 3.807 0.822 ( 3.466 -1.599 0.000) 3.817 0.895 ( 0.586 1.341 0.000) 1.463 0.942 ( 0.339 -6.021 0.000) 6.031 0.976 ( 0.084 -6.013 0.000) 6.014 0.988 ( 0.648 0.118 0.000) 0.659 1.051 ( 2.645 -4.829 0.000) 5.506 1.078 ( -0.485 -0.377 0.000) 0.615 1.113 ( -0.858 -3.930 0.000) 4.023 1.149 ( -0.910 0.112 0.000) 0.917 1.159 ( -0.159 3.844 0.000) 3.847 1.172 ( -3.935 2.791 0.000) 4.825 1.203 ( 0.299 -0.490 0.000) 0.574 1.229 ( -3.307 -2.266 0.000) 4.009 1.237 ( 1.225 -0.249 0.000) 1.250 1.278 ( -0.947 0.723 0.000) 1.191 1.280 ( -2.031 1.743 0.000) 2.677 1.324 ( 0.634 0.361 0.000) 0.729 1.376 ( -0.002 -4.627 0.000) 4.627 1.412 ( 2.944 9.612 0.000) 10.053 1.443 ( -0.503 2.002 0.000) 2.064 1.477 ( 0.429 -1.540 0.000) 1.598 1.532 ( 0.924 2.473 0.000) 2.640 1.538 ( -1.050 5.311 0.000) 5.414 1.563 ( -0.176 -1.734 0.000) 1.742 1.586 ( 1.260 -3.821 0.000) 4.023 1.598 ( -1.181 3.797 0.000) 3.976 1.639 ( 0.838 -2.400 0.000) 2.542 1.658 ( 0.130 -1.993 0.000) 1.997 1.691 ( 1.276 1.410 0.000) 1.902 1.726 ( 1.574 -1.966 0.000) 2.519 1.791 ( -0.728 0.172 0.000) 0.749 1.806 ( -0.709 -0.513 0.000) 0.875 1.964 ( 0.081 2.502 0.000) 2.504 1.999 ( 0.779 0.882 0.000) 1.177 2.017 ( -0.170 -0.295 0.000) 0.341 2.020 ( 0.348 -3.086 0.000) 3.105 2.224 ( -1.618 4.559 0.000) 4.838 2.258 ( -2.380 5.561 0.000) 6.049 2.297 ( -1.716 -3.300 0.000) 3.719 2.333 ( 0.521 5.934 0.000) 5.957 2.344 ( -2.111 -1.716 0.000) 2.721 2.360 ( -0.104 7.779 0.000) 7.780 2.458 ( -0.007 -5.279 0.000) 5.279 2.483 ( -0.337 1.759 0.000) 1.791 2.499 ( 1.392 -0.478 0.000) 1.472 2.591 ( 1.812 -3.324 0.000) 3.786 2.698 ( -4.673 5.184 0.000) 6.979 2.746 ( -2.104 3.459 0.000) 4.049 2.757 ( 0.385 1.928 0.000) 1.966 2.770 ( 0.572 0.944 0.000) 1.104 2.803 ( 1.420 -1.133 0.000) 1.817 2.828 ( -1.394 -5.028 0.000) 5.217 3.036 ( -0.175 0.196 0.000) 0.263 3.042 ( -0.108 -0.458 0.000) 0.470 3.049 ( -1.407 1.800 0.000) 2.285 3.068 ( -1.618 -0.533 0.000) 1.703 3.160 ( -0.554 1.932 0.000) 2.010 3.163 ( -0.256 4.974 0.000) 4.981 3.228 ( 1.405 -3.510 0.000) 3.781 3.280 ( 1.841 -6.569 0.000) 6.823 3.293 ( 2.436 0.958 0.000) 2.618 3.325 ( 2.692 -2.493 0.000) 3.669 3.391 ( -1.604 0.941 0.000) 1.860 3.429 ( -2.696 -2.339 0.000) 3.569 3.659 ( 0.250 1.893 0.000) 1.909 3.697 ( 0.733 -1.798 0.000) 1.942 3.709 ( 0.261 1.424 0.000) 1.448 3.735 ( 1.082 -1.403 0.000) 1.771 3.815 ( -0.907 0.418 0.000) 0.999 3.819 ( -0.805 -0.091 0.000) 0.810 3.822 ( -1.885 2.861 0.000) 3.426 3.872 ( -1.690 -2.213 0.000) 2.784 4.991 ( 5.439 3.025 0.000) 6.223 5.033 ( 5.967 -1.338 0.000) 6.115 5.038 ( 4.412 4.352 0.000) 6.198 5.108 ( 4.185 -2.758 0.000) 5.012 6.262 ( -0.595 11.429 0.000) 11.445 6.284 ( -1.879 8.860 0.000) 9.057 6.480 ( -2.925 -10.422 0.000) 10.825 6.497 ( -0.671 -11.753 0.000) 11.772 7.056 ( -1.021 7.996 0.000) 8.061 7.166 ( 1.406 -1.940 0.000) 2.395 7.209 ( -4.410 3.861 0.000) 5.861 7.264 ( -5.996 -1.034 0.000) 6.085 7.454 ( 0.573 1.337 0.000) 1.454 7.472 ( 1.435 2.710 0.000) 3.067 7.505 ( 2.553 -3.148 0.000) 4.053 7.545 ( 3.433 -4.156 0.000) 5.390 7.748 ( -0.335 0.395 0.000) 0.518 7.764 ( -0.093 -1.188 0.000) 1.191 7.774 ( -1.381 2.729 0.000) 3.058 7.830 ( -1.388 -2.971 0.000) 3.279 ======================= Grid point 17 (12/24) ======================= q-point: ( 0.40 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.771 ( 4.236 5.611 0.000) 7.030 0.822 ( 3.420 5.150 0.000) 6.182 0.861 ( -0.503 2.705 0.000) 2.752 0.868 ( 3.238 -1.013 0.000) 3.393 0.908 ( 1.511 0.259 0.000) 1.533 0.911 ( 4.041 2.877 0.000) 4.961 0.936 ( -1.549 2.279 0.000) 2.755 0.961 ( -0.858 -3.347 0.000) 3.456 1.017 ( 0.177 2.179 0.000) 2.186 1.038 ( -2.794 -0.706 0.000) 2.882 1.075 ( -1.144 3.080 0.000) 3.286 1.088 ( -0.086 -2.432 0.000) 2.434 1.102 ( -2.269 1.380 0.000) 2.655 1.119 ( -0.067 -4.521 0.000) 4.522 1.154 ( -1.973 -2.950 0.000) 3.549 1.162 ( -0.410 -4.199 0.000) 4.219 1.242 ( 1.828 2.210 0.000) 2.869 1.253 ( -0.111 0.893 0.000) 0.900 1.269 ( 0.795 -0.223 0.000) 0.825 1.272 ( -0.084 -0.668 0.000) 0.673 1.344 ( 1.828 0.426 0.000) 1.877 1.377 ( 0.804 -2.175 0.000) 2.319 1.398 ( -2.785 1.984 0.000) 3.419 1.425 ( -2.901 0.125 0.000) 2.904 1.485 ( 2.570 5.574 0.000) 6.138 1.529 ( -0.193 2.590 0.000) 2.597 1.546 ( -1.971 2.431 0.000) 3.130 1.552 ( -0.699 -0.824 0.000) 1.080 1.596 ( 3.467 1.163 0.000) 3.656 1.638 ( 2.639 -1.454 0.000) 3.014 1.650 ( -0.961 0.400 0.000) 1.041 1.669 ( -0.051 0.196 0.000) 0.203 1.722 ( 1.555 1.580 0.000) 2.217 1.761 ( -1.921 0.045 0.000) 1.921 1.764 ( 1.583 -2.132 0.000) 2.655 1.789 ( -0.805 -1.631 0.000) 1.819 1.978 ( 1.202 2.407 0.000) 2.690 2.003 ( -0.898 1.379 0.000) 1.645 2.017 ( 0.534 -0.317 0.000) 0.621 2.023 ( -0.072 -2.278 0.000) 2.279 2.201 ( -0.375 3.898 0.000) 3.916 2.214 ( -1.551 4.776 0.000) 5.021 2.276 ( 0.161 -4.227 0.000) 4.230 2.300 ( -1.735 -4.093 0.000) 4.446 2.340 ( 0.293 7.686 0.000) 7.692 2.350 ( -0.613 8.125 0.000) 8.148 2.454 ( -0.230 -2.606 0.000) 2.616 2.462 ( -1.086 0.295 0.000) 1.126 2.536 ( 1.980 1.395 0.000) 2.422 2.594 ( -3.850 4.035 0.000) 5.578 2.618 ( 1.211 -2.959 0.000) 3.197 2.673 ( -3.833 -1.065 0.000) 3.978 2.782 ( 1.755 0.443 0.000) 1.810 2.801 ( 1.866 -0.121 0.000) 1.870 2.811 ( -0.694 -1.826 0.000) 1.954 2.824 ( 0.050 -0.651 0.000) 0.653 3.029 ( -0.406 0.874 0.000) 0.963 3.031 ( -0.367 0.317 0.000) 0.485 3.037 ( -0.158 0.458 0.000) 0.485 3.041 ( -0.654 0.224 0.000) 0.691 3.156 ( 0.131 4.001 0.000) 4.003 3.161 ( -0.207 5.620 0.000) 5.623 3.251 ( 1.059 -4.345 0.000) 4.472 3.279 ( -1.405 -5.424 0.000) 5.603 3.347 ( 1.926 0.920 0.000) 2.134 3.371 ( -0.447 0.290 0.000) 0.533 3.373 ( 1.517 -2.191 0.000) 2.665 3.392 ( -0.751 -2.012 0.000) 2.147 3.676 ( 1.451 2.216 0.000) 2.649 3.707 ( -0.809 1.761 0.000) 1.938 3.721 ( 1.423 -2.349 0.000) 2.746 3.744 ( -0.375 -2.099 0.000) 2.133 3.783 ( -1.109 2.356 0.000) 2.604 3.788 ( -1.202 1.043 0.000) 1.592 3.810 ( 0.065 -1.259 0.000) 1.261 3.830 ( -1.787 -2.361 0.000) 2.961 5.119 ( 5.210 3.357 0.000) 6.197 5.138 ( 3.507 4.091 0.000) 5.388 5.147 ( 3.216 0.970 0.000) 3.359 5.175 ( 0.780 0.596 0.000) 0.982 6.247 ( -0.488 8.557 0.000) 8.571 6.251 ( -0.886 6.344 0.000) 6.405 6.429 ( -0.720 -10.671 0.000) 10.695 6.460 ( -2.575 -11.992 0.000) 12.265 7.047 ( 0.490 8.602 0.000) 8.616 7.094 ( -4.270 6.282 0.000) 7.596 7.185 ( 0.382 -4.552 0.000) 4.568 7.197 ( -1.244 -3.461 0.000) 3.678 7.478 ( 1.252 4.373 0.000) 4.549 7.492 ( 0.146 4.980 0.000) 4.982 7.561 ( 2.267 -3.471 0.000) 4.146 7.586 ( 0.269 -4.081 0.000) 4.089 7.740 ( -0.279 0.716 0.000) 0.769 7.746 ( -0.917 1.938 0.000) 2.144 7.768 ( 0.653 -2.110 0.000) 2.209 7.794 ( -1.643 -2.944 0.000) 3.372 ======================= Grid point 35 (13/24) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.276 ( 0.000 0.000 11.716) 11.716 0.302 ( 0.000 0.000 12.964) 12.964 0.391 ( 0.000 0.000 9.150) 9.150 0.505 ( 0.000 0.000 -8.145) 8.145 0.532 ( 0.000 0.000 5.370) 5.370 0.581 ( 0.000 0.000 0.396) 0.396 0.612 ( 0.000 0.000 1.207) 1.207 0.973 ( 0.000 0.000 -6.553) 6.553 1.083 ( 0.000 0.000 0.450) 0.450 1.106 ( 0.000 0.000 -1.149) 1.149 1.107 ( 0.000 0.000 -2.641) 2.641 1.123 ( 0.000 0.000 -8.366) 8.366 1.201 ( 0.000 0.000 -0.979) 0.979 1.201 ( 0.000 0.000 -0.626) 0.626 1.208 ( 0.000 0.000 3.654) 3.654 1.210 ( 0.000 0.000 0.391) 0.391 1.224 ( 0.000 0.000 -0.649) 0.649 1.272 ( 0.000 0.000 -1.205) 1.205 1.297 ( 0.000 0.000 2.892) 2.892 1.304 ( 0.000 0.000 -0.396) 0.396 1.316 ( 0.000 0.000 -0.774) 0.774 1.321 ( 0.000 0.000 2.776) 2.776 1.336 ( 0.000 0.000 0.874) 0.874 1.358 ( 0.000 0.000 -2.113) 2.113 1.444 ( 0.000 0.000 0.220) 0.220 1.449 ( 0.000 0.000 -0.122) 0.122 1.478 ( 0.000 0.000 2.414) 2.414 1.486 ( 0.000 0.000 0.941) 0.941 1.555 ( 0.000 0.000 2.263) 2.263 1.613 ( 0.000 0.000 -1.630) 1.630 1.682 ( 0.000 0.000 -0.368) 0.368 1.702 ( 0.000 0.000 -1.775) 1.775 1.768 ( 0.000 0.000 0.470) 0.470 1.775 ( 0.000 0.000 -0.206) 0.206 1.817 ( 0.000 0.000 2.595) 2.595 1.834 ( 0.000 0.000 0.600) 0.600 1.857 ( 0.000 0.000 0.774) 0.774 1.859 ( 0.000 0.000 0.096) 0.096 1.879 ( 0.000 0.000 -0.780) 0.780 1.895 ( 0.000 0.000 -1.107) 1.107 1.908 ( 0.000 0.000 -2.334) 2.334 1.942 ( 0.000 0.000 -3.487) 3.487 1.995 ( 0.000 0.000 2.529) 2.529 2.032 ( 0.000 0.000 -0.697) 0.697 2.156 ( 0.000 0.000 3.075) 3.075 2.207 ( 0.000 0.000 -1.157) 1.157 2.362 ( 0.000 0.000 0.089) 0.089 2.365 ( 0.000 0.000 -0.163) 0.163 2.465 ( 0.000 0.000 1.846) 1.846 2.511 ( 0.000 0.000 -1.886) 1.886 2.637 ( 0.000 0.000 0.418) 0.418 2.644 ( 0.000 0.000 -0.135) 0.135 2.658 ( 0.000 0.000 0.733) 0.733 2.665 ( 0.000 0.000 0.176) 0.176 2.818 ( 0.000 0.000 0.699) 0.699 2.834 ( 0.000 0.000 -0.612) 0.612 2.917 ( 0.000 0.000 1.507) 1.507 2.966 ( 0.000 0.000 -2.735) 2.735 3.077 ( 0.000 0.000 0.278) 0.278 3.081 ( 0.000 0.000 -0.064) 0.064 3.146 ( 0.000 0.000 1.768) 1.768 3.185 ( 0.000 0.000 -1.707) 1.707 3.278 ( 0.000 0.000 0.056) 0.056 3.283 ( 0.000 0.000 -0.385) 0.385 3.517 ( 0.000 0.000 1.945) 1.945 3.543 ( 0.000 0.000 -0.214) 0.214 3.562 ( 0.000 0.000 1.230) 1.230 3.585 ( 0.000 0.000 0.691) 0.691 3.601 ( 0.000 0.000 -0.555) 0.555 3.604 ( 0.000 0.000 -2.130) 2.130 3.679 ( 0.000 0.000 0.092) 0.092 3.706 ( 0.000 0.000 -2.366) 2.366 3.764 ( 0.000 0.000 2.442) 2.442 3.802 ( 0.000 0.000 -0.311) 0.311 3.961 ( 0.000 0.000 1.391) 1.391 3.992 ( 0.000 0.000 -1.177) 1.177 4.736 ( 0.000 0.000 0.537) 0.537 4.750 ( 0.000 0.000 -0.535) 0.535 5.115 ( 0.000 0.000 2.633) 2.633 5.187 ( 0.000 0.000 -3.219) 3.219 6.006 ( 0.000 0.000 3.765) 3.765 6.098 ( 0.000 0.000 -3.682) 3.682 6.615 ( 0.000 0.000 0.253) 0.253 6.622 ( 0.000 0.000 -0.301) 0.301 6.769 ( 0.000 0.000 0.489) 0.489 6.780 ( 0.000 0.000 -0.438) 0.438 7.100 ( 0.000 0.000 1.867) 1.867 7.149 ( 0.000 0.000 -2.095) 2.095 7.557 ( 0.000 0.000 2.106) 2.106 7.593 ( 0.000 0.000 -0.782) 0.782 7.625 ( 0.000 0.000 -0.087) 0.087 7.637 ( 0.000 0.000 -1.135) 1.135 7.724 ( 0.000 0.000 0.849) 0.849 7.743 ( 0.000 0.000 -0.765) 0.765 7.973 ( 0.000 0.000 1.740) 1.740 8.013 ( 0.000 0.000 -1.509) 1.509 ======================= Grid point 36 (14/24) ======================= q-point: ( 0.20 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.399 ( 7.654 0.000 7.962) 11.044 0.401 ( 9.242 0.000 7.252) 11.748 0.429 ( 6.369 0.000 5.983) 8.739 0.565 ( 4.793 0.000 -6.329) 7.939 0.619 ( 2.709 0.000 -4.293) 5.076 0.654 ( 5.522 0.000 -5.474) 7.776 0.743 ( 12.980 0.000 12.494) 18.016 0.994 ( 0.639 0.000 -2.762) 2.835 1.038 ( -3.538 0.000 1.223) 3.743 1.067 ( -3.179 0.000 -1.429) 3.486 1.083 ( -3.238 0.000 -2.342) 3.997 1.101 ( -3.285 0.000 -3.131) 4.538 1.163 ( -2.746 0.000 1.878) 3.326 1.165 ( -2.213 0.000 0.106) 2.215 1.189 ( -1.266 0.000 0.285) 1.298 1.203 ( -2.024 0.000 1.169) 2.337 1.209 ( 1.618 0.000 -4.972) 5.229 1.251 ( -2.840 0.000 -1.492) 3.209 1.255 ( -0.552 0.000 0.886) 1.044 1.287 ( 0.126 0.000 -1.505) 1.510 1.341 ( 1.584 0.000 1.562) 2.224 1.368 ( 1.859 0.000 -0.204) 1.870 1.379 ( 2.791 0.000 0.827) 2.911 1.396 ( 1.775 0.000 -0.211) 1.788 1.417 ( -1.804 0.000 1.392) 2.279 1.457 ( 0.273 0.000 -1.489) 1.514 1.466 ( -0.272 0.000 1.571) 1.595 1.503 ( 0.570 0.000 -0.352) 0.670 1.587 ( 0.898 0.000 0.896) 1.269 1.617 ( 0.616 0.000 -1.303) 1.442 1.675 ( -0.694 0.000 -0.393) 0.798 1.697 ( -0.656 0.000 -1.595) 1.724 1.755 ( -0.651 0.000 0.335) 0.733 1.766 ( -0.265 0.000 -0.557) 0.617 1.786 ( -2.474 0.000 2.581) 3.575 1.833 ( -1.606 0.000 -1.302) 2.068 1.839 ( 0.025 0.000 0.557) 0.558 1.856 ( -0.447 0.000 -0.763) 0.884 1.862 ( -0.789 0.000 1.701) 1.875 1.892 ( 0.781 0.000 1.519) 1.708 1.929 ( -1.178 0.000 -3.059) 3.278 1.937 ( 0.807 0.000 -1.920) 2.082 1.973 ( -1.831 0.000 1.918) 2.652 2.014 ( -1.622 0.000 -1.170) 1.999 2.146 ( -0.861 0.000 2.506) 2.649 2.186 ( -1.596 0.000 -0.890) 1.828 2.381 ( 1.895 0.000 0.499) 1.959 2.394 ( 2.608 0.000 -0.555) 2.666 2.486 ( 1.467 0.000 0.953) 1.750 2.508 ( -0.357 0.000 -0.832) 0.905 2.639 ( 0.285 0.000 0.309) 0.420 2.646 ( 0.285 0.000 -0.102) 0.303 2.667 ( 1.055 0.000 0.563) 1.196 2.680 ( 0.875 0.000 -0.417) 0.969 2.821 ( 0.250 0.000 0.435) 0.502 2.832 ( -0.174 0.000 -0.402) 0.438 2.999 ( 7.148 0.000 4.849) 8.638 3.066 ( -1.010 0.000 0.131) 1.018 3.072 ( -0.712 0.000 -0.225) 0.747 3.130 ( 6.678 0.000 -5.452) 8.621 3.152 ( 1.742 0.000 0.702) 1.878 3.189 ( 0.850 0.000 -1.639) 1.846 3.255 ( -1.685 0.000 0.246) 1.703 3.262 ( -1.642 0.000 -0.289) 1.667 3.462 ( -4.804 0.000 2.229) 5.296 3.500 ( -3.989 0.000 -0.792) 4.067 3.542 ( -1.218 0.000 0.412) 1.286 3.561 ( -2.153 0.000 -1.272) 2.501 3.597 ( 0.876 0.000 0.476) 0.997 3.608 ( 0.543 0.000 -0.410) 0.680 3.659 ( -0.294 0.000 1.251) 1.285 3.695 ( 0.199 0.000 -1.732) 1.743 3.801 ( 2.271 0.000 1.668) 2.818 3.834 ( 1.757 0.000 -0.954) 1.999 3.957 ( -0.574 0.000 1.639) 1.737 3.992 ( -1.119 0.000 -1.285) 1.704 4.745 ( 0.730 0.000 0.436) 0.850 4.756 ( 0.505 0.000 -0.434) 0.666 5.097 ( -2.308 0.000 -0.367) 2.337 5.131 ( -3.901 0.000 -2.384) 4.572 6.155 ( 11.715 0.000 4.318) 12.486 6.257 ( 11.952 0.000 -3.613) 12.486 6.612 ( -0.265 0.000 0.246) 0.361 6.618 ( -0.331 0.000 -0.275) 0.430 6.774 ( 0.356 0.000 0.359) 0.506 6.782 ( 0.118 0.000 -0.327) 0.348 6.994 ( -6.707 0.000 5.571) 8.719 7.144 ( -4.196 0.000 -8.371) 9.364 7.516 ( -2.129 0.000 0.792) 2.272 7.538 ( -2.333 0.000 -0.913) 2.505 7.649 ( 1.317 0.000 0.569) 1.434 7.668 ( 1.041 0.000 -0.819) 1.325 7.742 ( 1.235 0.000 0.965) 1.567 7.762 ( 1.145 0.000 -0.581) 1.284 7.927 ( -2.342 0.000 3.863) 4.517 7.981 ( -1.944 0.000 -1.127) 2.247 ======================= Grid point 37 (15/24) ======================= q-point: ( 0.40 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.564 ( 6.814 0.000 1.402) 6.957 0.595 ( 7.344 0.000 2.887) 7.891 0.630 ( 9.333 0.000 1.895) 9.523 0.658 ( 2.020 0.000 -2.122) 2.930 0.661 ( -0.389 0.000 -3.030) 3.055 0.733 ( 1.823 0.000 -5.091) 5.408 0.936 ( -4.054 0.000 1.391) 4.286 0.966 ( -3.544 0.000 -0.308) 3.558 0.969 ( -1.637 0.000 0.329) 1.670 0.997 ( -3.588 0.000 -1.646) 3.947 1.057 ( 7.307 0.000 4.270) 8.463 1.066 ( 4.990 0.000 3.167) 5.910 1.099 ( -2.167 0.000 0.234) 2.180 1.113 ( -3.501 0.000 -0.923) 3.621 1.118 ( -2.148 0.000 2.587) 3.362 1.210 ( 1.013 0.000 1.068) 1.471 1.230 ( -0.311 0.000 -0.248) 0.398 1.233 ( -2.337 0.000 -1.853) 2.983 1.246 ( 0.394 0.000 0.823) 0.913 1.273 ( -1.275 0.000 -1.023) 1.635 1.364 ( 0.754 0.000 1.397) 1.588 1.383 ( -0.128 0.000 -0.557) 0.571 1.410 ( 1.359 0.000 0.302) 1.392 1.417 ( 0.911 0.000 0.554) 1.066 1.422 ( 0.480 0.000 0.152) 0.503 1.445 ( -1.035 0.000 0.232) 1.061 1.474 ( -0.124 0.000 -3.364) 3.366 1.492 ( -0.903 0.000 -2.464) 2.624 1.591 ( 0.492 0.000 2.139) 2.195 1.627 ( -1.426 0.000 1.494) 2.065 1.656 ( 0.906 0.000 -3.176) 3.303 1.689 ( -0.307 0.000 -2.966) 2.982 1.732 ( -1.232 0.000 1.968) 2.322 1.762 ( 0.848 0.000 0.138) 0.859 1.767 ( 0.348 0.000 -0.319) 0.472 1.770 ( -3.319 0.000 -0.991) 3.464 1.855 ( 0.553 0.000 0.601) 0.817 1.857 ( 0.718 0.000 0.236) 0.756 1.872 ( 1.047 0.000 0.389) 1.117 1.893 ( -0.373 0.000 1.458) 1.505 1.900 ( -1.388 0.000 -1.256) 1.871 1.909 ( -2.020 0.000 1.685) 2.631 1.955 ( -0.072 0.000 -1.905) 1.906 1.972 ( -1.763 0.000 -1.912) 2.600 2.134 ( 0.048 0.000 1.356) 1.357 2.151 ( -1.385 0.000 -0.104) 1.389 2.434 ( 2.618 0.000 0.927) 2.778 2.458 ( 2.298 0.000 -0.963) 2.491 2.491 ( -0.946 0.000 0.635) 1.139 2.504 ( -0.320 0.000 -0.436) 0.540 2.650 ( 0.513 0.000 -0.100) 0.523 2.654 ( 0.212 0.000 -0.348) 0.407 2.689 ( 0.731 0.000 0.299) 0.790 2.694 ( 0.284 0.000 -0.056) 0.289 2.827 ( 0.293 0.000 0.328) 0.440 2.831 ( 0.020 0.000 0.113) 0.115 3.044 ( -0.553 0.000 -0.242) 0.604 3.051 ( -1.011 0.000 -0.716) 1.239 3.131 ( 2.868 0.000 3.342) 4.404 3.151 ( -0.008 0.000 1.761) 1.761 3.219 ( 4.597 0.000 1.118) 4.731 3.226 ( -0.652 0.000 0.391) 0.760 3.230 ( -0.986 0.000 0.120) 0.993 3.290 ( 5.220 0.000 -3.043) 6.042 3.344 ( -5.608 0.000 2.594) 6.179 3.401 ( -4.821 0.000 -1.824) 5.155 3.523 ( -0.298 0.000 -0.867) 0.917 3.531 ( -0.907 0.000 -1.289) 1.576 3.614 ( 0.517 0.000 0.136) 0.534 3.617 ( 0.185 0.000 -0.147) 0.236 3.670 ( 0.811 0.000 0.608) 1.014 3.688 ( -0.748 0.000 -0.657) 0.995 3.864 ( 3.224 0.000 0.573) 3.274 3.874 ( 2.013 0.000 -0.229) 2.026 3.928 ( -1.923 0.000 0.971) 2.154 3.943 ( -3.024 0.000 -0.228) 3.032 4.761 ( 0.552 0.000 0.168) 0.577 4.765 ( 0.183 0.000 -0.166) 0.247 5.049 ( -1.192 0.000 -0.396) 1.256 5.060 ( -2.179 0.000 -1.081) 2.433 6.418 ( 10.890 0.000 4.297) 11.707 6.498 ( 6.712 0.000 -1.455) 6.867 6.608 ( -0.051 0.000 0.117) 0.127 6.611 ( -0.301 0.000 -0.122) 0.325 6.781 ( 0.270 0.000 0.117) 0.295 6.784 ( 0.006 0.000 -0.110) 0.110 6.862 ( -2.861 0.000 2.451) 3.767 6.975 ( -9.750 0.000 -6.440) 11.685 7.495 ( -0.030 0.000 -0.696) 0.697 7.505 ( -0.907 0.000 -1.426) 1.690 7.672 ( 0.749 0.000 0.495) 0.898 7.679 ( 0.067 0.000 -0.062) 0.092 7.764 ( 0.768 0.000 1.125) 1.363 7.774 ( -0.052 0.000 0.620) 0.622 7.911 ( 0.633 0.000 1.537) 1.662 7.940 ( -1.770 0.000 -0.752) 1.923 ======================= Grid point 40 (16/24) ======================= q-point: ( 0.00 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.388 ( 0.000 8.263 9.191) 12.359 0.422 ( 0.000 3.373 7.730) 8.434 0.422 ( 0.000 9.219 9.401) 13.167 0.585 ( 0.000 3.043 -6.055) 6.776 0.612 ( 0.000 2.683 -7.179) 7.664 0.624 ( 0.000 9.416 -7.513) 12.046 0.707 ( 0.000 13.202 13.759) 19.068 0.955 ( 0.000 -0.049 -3.433) 3.434 1.081 ( 0.000 0.222 -0.294) 0.368 1.097 ( 0.000 -0.052 -1.775) 1.775 1.134 ( 0.000 -0.361 0.055) 0.365 1.145 ( 0.000 2.184 -1.377) 2.582 1.164 ( 0.000 -2.750 0.040) 2.751 1.174 ( 0.000 -2.131 -0.674) 2.235 1.246 ( 0.000 -3.673 -0.970) 3.798 1.247 ( 0.000 1.973 1.390) 2.414 1.263 ( 0.000 -0.488 -2.590) 2.636 1.288 ( 0.000 2.730 -1.684) 3.208 1.293 ( 0.000 1.567 -1.773) 2.366 1.300 ( 0.000 0.013 1.646) 1.646 1.301 ( 0.000 1.616 -1.513) 2.214 1.341 ( 0.000 -0.915 -1.003) 1.357 1.356 ( 0.000 3.113 2.235) 3.832 1.367 ( 0.000 2.809 0.785) 2.916 1.447 ( 0.000 -0.511 0.256) 0.572 1.452 ( 0.000 -0.571 -0.487) 0.751 1.462 ( 0.000 -1.328 2.104) 2.488 1.471 ( 0.000 -0.258 0.503) 0.565 1.558 ( 0.000 1.012 1.616) 1.907 1.590 ( 0.000 -1.650 -0.229) 1.666 1.643 ( 0.000 -3.360 -0.380) 3.381 1.679 ( 0.000 -2.205 -3.070) 3.780 1.730 ( 0.000 0.784 2.269) 2.400 1.763 ( 0.000 0.484 -0.200) 0.524 1.807 ( 0.000 -0.624 1.055) 1.225 1.816 ( 0.000 -0.780 -0.137) 0.792 1.897 ( 0.000 5.734 0.394) 5.748 1.911 ( 0.000 2.178 -0.460) 2.225 1.962 ( 0.000 6.302 -0.071) 6.302 1.992 ( 0.000 7.344 -1.381) 7.472 2.022 ( 0.000 2.942 0.698) 3.023 2.035 ( 0.000 3.251 1.523) 3.590 2.113 ( 0.000 6.472 0.288) 6.478 2.171 ( 0.000 0.156 -2.749) 2.754 2.182 ( 0.000 6.381 2.980) 7.043 2.294 ( 0.000 10.517 -7.842) 13.119 2.379 ( 0.000 1.268 0.567) 1.389 2.435 ( 0.000 9.889 -8.711) 13.179 2.507 ( 0.000 4.295 1.586) 4.578 2.549 ( 0.000 3.821 -1.640) 4.158 2.632 ( 0.000 -2.067 0.556) 2.140 2.639 ( 0.000 -1.247 0.005) 1.247 2.643 ( 0.000 0.389 0.336) 0.515 2.646 ( 0.000 0.329 0.044) 0.332 2.849 ( 0.000 0.369 -0.478) 0.604 2.854 ( 0.000 -0.441 -0.518) 0.680 2.929 ( 0.000 3.423 2.457) 4.214 2.990 ( 0.000 4.095 -3.541) 5.414 3.071 ( 0.000 -0.553 0.284) 0.622 3.078 ( 0.000 -0.216 -0.405) 0.459 3.141 ( 0.000 -0.171 1.206) 1.218 3.176 ( 0.000 -0.804 -1.695) 1.877 3.265 ( 0.000 -1.803 0.042) 1.804 3.268 ( 0.000 -1.058 -0.267) 1.091 3.473 ( 0.000 -5.326 0.798) 5.385 3.488 ( 0.000 -5.060 -0.488) 5.083 3.536 ( 0.000 -2.651 1.164) 2.895 3.540 ( 0.000 -0.569 1.780) 1.869 3.618 ( 0.000 0.321 -1.555) 1.587 3.642 ( 0.000 2.816 -2.642) 3.862 3.706 ( 0.000 1.284 1.042) 1.654 3.728 ( 0.000 0.843 -0.876) 1.215 3.736 ( 0.000 -1.256 3.711) 3.918 3.790 ( 0.000 -0.439 -1.030) 1.120 3.927 ( 0.000 -3.814 3.054) 4.887 3.945 ( 0.000 -1.396 0.364) 1.442 4.781 ( 0.000 4.257 0.625) 4.303 4.797 ( 0.000 4.485 -0.651) 4.532 5.082 ( 0.000 -2.961 2.663) 3.983 5.155 ( 0.000 -2.947 -3.231) 4.374 6.010 ( 0.000 1.573 2.819) 3.228 6.084 ( 0.000 -0.172 -3.082) 3.086 6.653 ( 0.000 3.023 0.198) 3.029 6.659 ( 0.000 2.785 -0.303) 2.801 6.872 ( 0.000 8.555 0.796) 8.592 6.905 ( 0.000 6.083 -2.363) 6.526 7.099 ( 0.000 0.440 2.089) 2.135 7.181 ( 0.000 3.991 -6.334) 7.486 7.532 ( 0.000 -2.320 1.597) 2.816 7.562 ( 0.000 -2.891 -0.802) 3.000 7.597 ( 0.000 -2.493 0.651) 2.577 7.611 ( 0.000 -2.644 -0.805) 2.764 7.725 ( 0.000 0.250 0.674) 0.719 7.742 ( 0.000 -0.065 -0.701) 0.704 7.941 ( 0.000 -4.773 3.042) 5.660 7.950 ( 0.000 -2.118 0.934) 2.315 ======================= Grid point 41 (17/24) ======================= q-point: ( 0.20 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.443 ( 5.167 5.279 6.275) 9.692 0.476 ( 6.453 5.497 5.849) 10.299 0.504 ( 6.433 6.451 6.734) 11.329 0.631 ( 3.731 2.648 -4.890) 6.696 0.675 ( 5.383 6.182 -5.667) 9.965 0.688 ( 3.311 4.169 -7.581) 9.264 0.828 ( 9.812 9.912 9.984) 17.152 0.973 ( 1.013 -0.363 -1.105) 1.542 1.042 ( -3.447 0.606 0.375) 3.520 1.057 ( -3.257 0.010 -0.476) 3.292 1.102 ( -3.103 0.317 -0.148) 3.123 1.110 ( -3.373 -0.320 -1.061) 3.550 1.136 ( -2.032 -0.816 -0.219) 2.201 1.149 ( -1.615 -1.727 -0.317) 2.386 1.190 ( -3.275 -1.528 0.011) 3.614 1.228 ( -1.074 0.100 -2.470) 2.695 1.237 ( -0.113 1.561 1.546) 2.199 1.277 ( 0.052 3.141 -1.619) 3.534 1.306 ( 0.141 2.380 -0.494) 2.435 1.314 ( 0.070 2.769 -0.752) 2.870 1.350 ( 0.998 -0.460 1.594) 1.936 1.360 ( 1.931 0.506 0.776) 2.142 1.375 ( 2.130 -0.803 -0.749) 2.397 1.393 ( 1.344 1.892 -0.238) 2.333 1.426 ( -1.250 0.732 0.820) 1.665 1.452 ( -0.819 -0.978 0.765) 1.487 1.464 ( 0.110 -2.495 -0.886) 2.650 1.478 ( 0.522 0.890 -1.277) 1.642 1.571 ( 0.566 -1.006 1.668) 2.028 1.596 ( 0.751 -0.973 -0.209) 1.246 1.636 ( -0.619 -2.956 -0.164) 3.025 1.669 ( -0.255 -2.223 -2.038) 3.027 1.733 ( -0.294 0.800 0.897) 1.238 1.744 ( -1.602 0.577 0.379) 1.744 1.808 ( 0.417 -0.187 1.221) 1.304 1.827 ( 0.522 -0.845 -0.395) 1.069 1.899 ( -0.368 3.197 0.903) 3.343 1.907 ( 0.572 5.408 -0.235) 5.444 1.952 ( -0.996 6.388 -0.324) 6.473 1.993 ( -0.163 6.570 -2.624) 7.076 2.019 ( -0.424 4.388 0.907) 4.501 2.026 ( -0.439 4.425 1.486) 4.689 2.080 ( -2.685 6.533 -0.028) 7.063 2.134 ( -3.134 5.185 -2.464) 6.540 2.162 ( -1.687 2.924 1.171) 3.573 2.212 ( -5.645 13.033 -3.754) 14.691 2.391 ( 1.442 0.323 0.573) 1.585 2.409 ( 0.802 1.342 -1.027) 1.871 2.521 ( 0.827 3.530 0.934) 3.744 2.543 ( -0.718 3.460 -0.889) 3.644 2.626 ( -0.085 -1.658 0.320) 1.691 2.634 ( -0.016 -1.325 -0.099) 1.329 2.665 ( 1.257 0.369 0.068) 1.312 2.670 ( 1.611 1.342 -0.342) 2.124 2.859 ( 1.323 1.337 0.926) 2.096 2.882 ( 0.650 3.807 -0.845) 3.953 2.963 ( 3.058 -1.004 3.558) 4.798 3.026 ( 0.036 -3.326 -1.507) 3.652 3.076 ( 0.308 -0.329 0.078) 0.458 3.108 ( 2.926 -2.110 -2.707) 4.510 3.151 ( 0.502 -0.254 0.838) 1.010 3.183 ( 0.324 -0.731 -1.312) 1.537 3.247 ( -0.396 -0.528 -0.048) 0.662 3.251 ( -0.488 -0.479 -0.311) 0.751 3.456 ( -3.919 -1.323 1.190) 4.304 3.464 ( -2.346 -2.835 0.405) 3.702 3.511 ( -0.159 -3.776 0.489) 3.811 3.529 ( -0.885 -2.603 -0.309) 2.766 3.599 ( -0.068 1.216 0.028) 1.218 3.634 ( -0.030 2.371 -2.341) 3.332 3.683 ( -0.895 1.781 2.229) 2.990 3.725 ( 0.395 1.751 -1.472) 2.321 3.786 ( 1.620 -1.016 1.350) 2.341 3.816 ( 1.896 -1.765 -1.038) 2.790 3.933 ( -0.250 -2.900 1.654) 3.347 3.946 ( -0.453 -2.715 0.243) 2.763 4.801 ( 1.703 5.244 0.433) 5.531 4.813 ( 1.350 5.355 -0.510) 5.546 5.084 ( -0.551 -0.970 0.805) 1.376 5.127 ( -2.304 -0.405 -2.331) 3.303 6.109 ( 8.267 -2.541 3.336) 9.270 6.190 ( 8.295 -4.430 -2.950) 9.856 6.651 ( -0.089 3.090 0.165) 3.096 6.657 ( -0.174 2.890 -0.255) 2.906 6.864 ( -0.999 5.051 1.491) 5.360 6.905 ( -0.082 8.045 -1.910) 8.269 7.028 ( -4.764 5.688 3.125) 8.051 7.132 ( -5.062 -0.220 -6.763) 8.450 7.499 ( -1.783 -1.647 0.520) 2.482 7.514 ( -1.851 -2.194 -0.478) 2.910 7.632 ( 1.649 -1.865 0.514) 2.542 7.647 ( 1.651 -2.018 -0.571) 2.669 7.735 ( 0.760 -0.471 0.865) 1.244 7.753 ( 0.746 -0.636 -0.580) 1.139 7.899 ( -1.809 -2.529 3.736) 4.861 7.945 ( -1.241 -2.916 -0.603) 3.226 ======================= Grid point 42 (18/24) ======================= q-point: ( 0.40 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.580 ( 6.071 2.301 1.094) 6.584 0.640 ( 4.828 3.332 1.589) 6.078 0.651 ( 5.908 2.887 -1.046) 6.658 0.716 ( 0.567 4.762 -2.936) 5.623 0.737 ( 5.096 4.193 0.244) 6.603 0.791 ( 3.682 8.004 -2.502) 9.159 0.935 ( -3.729 -1.169 1.170) 4.079 0.948 ( -3.561 1.403 0.442) 3.853 0.979 ( -1.124 1.179 -0.380) 1.673 0.994 ( -3.306 0.743 -1.409) 3.670 1.053 ( 0.445 -1.362 0.655) 1.576 1.061 ( -0.410 -1.700 -0.352) 1.784 1.105 ( -1.237 -0.550 0.313) 1.390 1.113 ( 0.527 -0.265 0.120) 0.602 1.150 ( 1.736 4.088 4.324) 6.199 1.213 ( -0.958 -0.041 0.073) 0.961 1.251 ( 1.358 1.725 2.034) 2.993 1.282 ( 0.326 4.104 -0.119) 4.119 1.292 ( -1.377 1.512 -0.085) 2.047 1.305 ( -1.362 3.897 0.087) 4.130 1.363 ( 1.402 -0.523 1.889) 2.409 1.390 ( 0.357 -0.545 0.569) 0.865 1.403 ( 0.037 -2.146 0.894) 2.325 1.408 ( -0.050 0.430 0.392) 0.584 1.417 ( 0.500 0.559 -0.168) 0.768 1.443 ( -0.080 0.453 -0.863) 0.978 1.451 ( -0.558 -1.433 -3.280) 3.623 1.480 ( -0.980 -0.713 -3.206) 3.427 1.583 ( 1.065 -0.542 2.148) 2.458 1.607 ( -0.555 -0.975 1.053) 1.538 1.632 ( 1.439 -1.584 -1.833) 2.818 1.672 ( -0.531 -2.101 -3.831) 4.402 1.703 ( -1.045 1.274 0.966) 1.910 1.715 ( -1.202 1.982 0.082) 2.320 1.818 ( 0.238 -1.079 1.047) 1.522 1.826 ( -0.572 -1.545 0.252) 1.667 1.901 ( 0.453 3.421 2.003) 3.990 1.908 ( -0.448 3.835 1.218) 4.049 1.955 ( 1.872 8.533 -0.843) 8.776 1.992 ( 0.179 6.621 -1.779) 6.858 2.000 ( -0.912 7.636 -0.289) 7.695 2.015 ( -2.398 7.673 -1.299) 8.144 2.022 ( -0.443 7.716 0.215) 7.732 2.053 ( -3.393 9.566 -1.872) 10.321 2.128 ( -0.785 1.388 1.103) 1.939 2.138 ( -1.616 1.173 0.212) 2.008 2.442 ( 2.845 -0.817 0.694) 3.041 2.457 ( 2.551 -1.845 -0.469) 3.183 2.513 ( -1.781 3.276 0.185) 3.733 2.519 ( -1.243 2.280 -0.253) 2.609 2.631 ( 0.361 -1.870 -0.183) 1.913 2.635 ( 0.024 -1.883 -0.475) 1.942 2.689 ( 0.905 1.573 0.278) 1.835 2.695 ( 0.462 2.161 -0.277) 2.227 2.883 ( 0.828 3.954 0.590) 4.083 2.891 ( 0.185 4.653 0.171) 4.660 3.006 ( 0.405 -4.036 0.192) 4.061 3.013 ( -0.557 -3.753 -0.841) 3.886 3.104 ( 2.006 -2.458 2.466) 4.018 3.138 ( -0.927 -1.665 2.160) 2.880 3.147 ( 0.669 -4.716 -0.932) 4.853 3.168 ( -1.170 -2.896 -0.429) 3.153 3.267 ( 2.749 1.686 1.094) 3.406 3.306 ( 3.978 0.816 -1.652) 4.384 3.353 ( -4.744 0.448 1.878) 5.122 3.392 ( -3.886 -0.837 -1.145) 4.137 3.510 ( 0.021 -1.929 -0.464) 1.984 3.516 ( -0.484 -1.839 -0.811) 2.067 3.615 ( 1.129 0.688 0.594) 1.449 3.635 ( -0.495 1.674 -0.668) 1.869 3.680 ( 0.845 1.059 0.551) 1.462 3.709 ( -1.415 1.727 -1.345) 2.606 3.839 ( 2.820 -2.317 0.828) 3.743 3.855 ( 1.714 -1.885 -0.466) 2.590 3.909 ( -1.741 -2.213 0.824) 2.934 3.913 ( -2.179 -2.264 0.271) 3.154 4.841 ( 1.488 7.687 0.141) 7.831 4.845 ( 1.114 7.651 -0.152) 7.733 5.062 ( -0.834 1.325 -0.065) 1.567 5.074 ( -2.012 1.488 -0.958) 2.680 6.301 ( 7.739 -8.218 2.730) 11.614 6.353 ( 4.207 -9.670 -1.225) 10.617 6.650 ( -0.035 2.981 0.087) 2.982 6.652 ( -0.229 3.014 -0.107) 3.025 6.833 ( -0.416 -1.061 1.249) 1.691 6.884 ( -2.766 3.370 -2.505) 5.028 6.960 ( -0.730 12.141 1.083) 12.211 7.001 ( -5.012 6.434 -2.828) 8.632 7.480 ( -0.138 -1.571 -0.668) 1.713 7.487 ( -0.749 -1.812 -1.122) 2.259 7.659 ( 0.827 -1.338 0.663) 1.707 7.666 ( 0.227 -1.241 0.142) 1.270 7.751 ( 0.684 -1.096 0.910) 1.581 7.761 ( -0.110 -1.086 0.351) 1.147 7.886 ( 0.541 -2.346 1.385) 2.777 7.911 ( -1.584 -2.612 -0.638) 3.121 ======================= Grid point 45 (19/24) ======================= q-point: ( 0.00 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.518 ( 0.000 6.333 4.052) 7.518 0.580 ( 0.000 10.553 4.784) 11.587 0.585 ( 0.000 7.790 5.796) 9.710 0.642 ( 0.000 4.046 -3.685) 5.472 0.702 ( 0.000 5.892 -4.498) 7.413 0.769 ( 0.000 5.198 -7.070) 8.776 0.994 ( 0.000 9.445 3.072) 9.932 1.010 ( 0.000 3.164 1.261) 3.406 1.068 ( 0.000 -1.482 1.110) 1.852 1.084 ( 0.000 1.080 -0.750) 1.315 1.095 ( 0.000 -3.316 0.588) 3.368 1.121 ( 0.000 -5.518 -1.636) 5.755 1.134 ( 0.000 0.166 -0.291) 0.335 1.142 ( 0.000 -1.047 -0.701) 1.260 1.198 ( 0.000 -2.133 0.967) 2.342 1.202 ( 0.000 0.142 0.324) 0.354 1.256 ( 0.000 -2.533 1.528) 2.958 1.271 ( 0.000 -1.411 1.606) 2.137 1.290 ( 0.000 1.470 1.277) 1.947 1.330 ( 0.000 0.351 0.810) 0.882 1.352 ( 0.000 1.964 -3.160) 3.720 1.369 ( 0.000 -0.717 0.196) 0.744 1.397 ( 0.000 -1.154 0.821) 1.417 1.399 ( 0.000 3.325 -1.825) 3.793 1.440 ( 0.000 -1.357 0.450) 1.430 1.456 ( 0.000 2.414 -0.413) 2.449 1.466 ( 0.000 2.882 -2.890) 4.082 1.477 ( 0.000 0.835 -2.268) 2.417 1.572 ( 0.000 0.429 3.179) 3.208 1.601 ( 0.000 2.589 0.746) 2.695 1.609 ( 0.000 -0.361 -0.502) 0.618 1.649 ( 0.000 -0.529 -3.575) 3.614 1.758 ( 0.000 1.571 2.446) 2.907 1.774 ( 0.000 -1.735 1.908) 2.579 1.794 ( 0.000 0.948 -0.109) 0.955 1.800 ( 0.000 -0.923 -0.224) 0.950 1.955 ( 0.000 1.431 1.101) 1.805 1.983 ( 0.000 2.156 -1.308) 2.521 2.017 ( 0.000 -1.453 1.655) 2.202 2.059 ( 0.000 -1.279 -1.003) 1.625 2.099 ( 0.000 7.691 0.341) 7.699 2.141 ( 0.000 7.632 -2.561) 8.050 2.209 ( 0.000 5.378 1.280) 5.528 2.223 ( 0.000 6.465 0.007) 6.465 2.343 ( 0.000 3.382 0.488) 3.417 2.362 ( 0.000 0.759 -1.126) 1.358 2.415 ( 0.000 4.824 5.073) 7.000 2.565 ( 0.000 2.632 -2.786) 3.833 2.567 ( 0.000 -4.248 0.379) 4.265 2.576 ( 0.000 -3.729 -1.079) 3.882 2.633 ( 0.000 6.698 -3.714) 7.658 2.649 ( 0.000 6.040 -0.926) 6.110 2.691 ( 0.000 3.927 0.606) 3.973 2.703 ( 0.000 3.906 -0.637) 3.958 2.818 ( 0.000 -2.182 -0.779) 2.317 2.820 ( 0.000 -2.024 -1.212) 2.359 3.023 ( 0.000 2.690 0.984) 2.865 3.036 ( 0.000 -0.315 -0.369) 0.485 3.069 ( 0.000 1.656 1.376) 2.153 3.087 ( 0.000 0.351 0.130) 0.375 3.165 ( 0.000 0.122 -1.028) 1.035 3.178 ( 0.000 3.830 -2.812) 4.752 3.220 ( 0.000 -2.673 0.546) 2.728 3.235 ( 0.000 -2.392 -0.839) 2.535 3.366 ( 0.000 -5.195 0.681) 5.240 3.374 ( 0.000 -5.806 -0.069) 5.806 3.471 ( 0.000 -3.522 2.184) 4.144 3.513 ( 0.000 -2.572 -1.268) 2.868 3.646 ( 0.000 2.418 1.396) 2.792 3.683 ( 0.000 -0.866 1.317) 1.577 3.705 ( 0.000 3.016 -3.034) 4.278 3.709 ( 0.000 -1.688 -0.402) 1.735 3.765 ( 0.000 1.734 2.095) 2.720 3.805 ( 0.000 1.185 -1.296) 1.756 3.880 ( 0.000 -1.368 2.673) 3.002 3.915 ( 0.000 -1.610 -0.692) 1.752 4.874 ( 0.000 4.629 0.760) 4.691 4.895 ( 0.000 4.882 -0.835) 4.953 5.022 ( 0.000 -2.883 2.538) 3.840 5.089 ( 0.000 -3.527 -2.902) 4.567 6.090 ( 0.000 7.030 1.487) 7.185 6.132 ( 0.000 5.642 -1.839) 5.934 6.663 ( 0.000 -3.910 0.170) 3.914 6.665 ( 0.000 -3.561 -0.008) 3.561 6.983 ( 0.000 4.637 1.865) 4.998 7.026 ( 0.000 7.023 -1.580) 7.198 7.152 ( 0.000 4.947 2.952) 5.761 7.272 ( 0.000 3.985 -7.832) 8.788 7.486 ( 0.000 -2.174 0.697) 2.283 7.502 ( 0.000 -2.893 -0.595) 2.954 7.537 ( 0.000 -3.581 0.579) 3.628 7.542 ( 0.000 -4.231 -0.069) 4.232 7.738 ( 0.000 1.044 0.134) 1.053 7.744 ( 0.000 0.343 -0.314) 0.465 7.870 ( 0.000 -2.619 3.618) 4.467 7.903 ( 0.000 -2.505 0.144) 2.509 ======================= Grid point 46 (20/24) ======================= q-point: ( 0.20 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.568 ( 3.777 7.048 3.075) 8.567 0.619 ( 4.708 7.216 2.447) 8.957 0.632 ( 3.982 8.384 5.578) 10.829 0.698 ( 4.453 4.499 -2.088) 6.666 0.754 ( 4.003 4.905 -4.619) 7.837 0.796 ( 2.187 3.681 -6.296) 7.614 1.008 ( 0.403 -0.476 0.232) 0.666 1.018 ( 0.302 0.719 -0.003) 0.780 1.060 ( -2.523 2.468 1.742) 3.936 1.078 ( 0.645 1.744 1.083) 2.152 1.092 ( -1.296 2.177 -0.546) 2.592 1.096 ( -2.866 -0.755 -0.507) 3.007 1.101 ( -1.518 -1.350 -0.342) 2.060 1.106 ( -2.161 0.782 -0.749) 2.417 1.193 ( 0.307 -3.235 1.183) 3.458 1.198 ( 0.154 1.628 0.569) 1.732 1.256 ( -0.234 -0.219 2.278) 2.300 1.272 ( -0.240 -2.557 0.790) 2.687 1.276 ( 0.070 -2.893 0.002) 2.893 1.325 ( -0.878 0.127 -1.083) 1.400 1.366 ( 1.982 0.191 1.124) 2.287 1.384 ( -0.378 0.930 2.098) 2.326 1.399 ( 0.890 0.231 0.068) 0.922 1.404 ( -0.465 -2.235 -0.833) 2.430 1.432 ( -0.049 3.755 -0.910) 3.864 1.462 ( 0.487 2.702 -0.217) 2.755 1.490 ( 1.028 3.157 -2.816) 4.354 1.499 ( 1.129 1.592 -1.951) 2.760 1.559 ( -0.305 0.446 1.851) 1.928 1.595 ( 0.227 0.230 0.792) 0.856 1.616 ( 0.350 0.785 -0.529) 1.009 1.636 ( -0.650 -0.968 -3.094) 3.307 1.756 ( -0.518 1.156 2.311) 2.635 1.775 ( -0.035 1.200 0.904) 1.503 1.793 ( 0.245 -0.612 0.704) 0.965 1.810 ( 0.485 -0.889 -0.267) 1.047 1.950 ( -0.166 1.459 1.508) 2.105 1.982 ( -0.369 1.702 -1.271) 2.156 2.022 ( 0.565 -1.149 1.305) 1.828 2.061 ( 0.127 -0.841 -1.602) 1.813 2.093 ( -0.244 6.788 0.871) 6.848 2.134 ( -0.633 6.605 -1.972) 6.922 2.191 ( -1.339 6.465 0.335) 6.610 2.197 ( -2.052 7.298 -0.330) 7.589 2.339 ( -0.585 5.743 1.162) 5.888 2.363 ( -0.226 0.100 -0.827) 0.863 2.389 ( -1.386 2.895 3.129) 4.483 2.482 ( -5.872 5.103 -3.967) 8.733 2.577 ( -0.072 -3.045 -0.192) 3.052 2.580 ( 0.371 -2.671 -0.120) 2.699 2.618 ( -0.879 5.143 0.056) 5.218 2.636 ( -1.168 5.641 -0.924) 5.834 2.714 ( 1.902 3.751 0.734) 4.270 2.732 ( 2.421 3.202 -1.231) 4.199 2.819 ( 1.877 -3.132 2.162) 4.243 2.886 ( 2.544 -4.009 -3.529) 5.916 3.008 ( -1.262 3.325 1.149) 3.738 3.016 ( -2.740 2.558 0.630) 3.801 3.058 ( 0.337 -1.160 -0.264) 1.237 3.065 ( -0.675 -1.566 -0.842) 1.901 3.143 ( -1.497 -0.375 1.146) 1.923 3.160 ( -1.340 -1.323 -0.410) 1.928 3.246 ( 1.917 0.441 0.017) 1.967 3.262 ( 2.611 1.338 -1.265) 3.195 3.391 ( 0.736 -4.209 0.240) 4.280 3.396 ( 0.611 -5.046 -0.229) 5.088 3.443 ( -1.688 -3.035 1.728) 3.879 3.473 ( -1.980 -2.646 -0.336) 3.322 3.637 ( -0.368 2.442 1.318) 2.799 3.687 ( 0.116 2.264 -1.167) 2.550 3.705 ( 0.277 0.590 -0.070) 0.655 3.728 ( 0.789 -0.787 -1.239) 1.667 3.784 ( 0.820 -0.892 0.520) 1.318 3.792 ( -0.498 1.104 -0.356) 1.262 3.876 ( -0.543 -2.249 2.130) 3.145 3.904 ( -1.115 -2.114 -0.535) 2.449 4.915 ( 3.682 5.674 0.500) 6.783 4.930 ( 3.230 5.963 -0.661) 6.813 5.069 ( 3.095 -0.615 1.712) 3.590 5.117 ( 1.618 -0.770 -2.098) 2.759 6.116 ( 2.455 3.969 1.577) 4.926 6.158 ( 2.395 2.133 -1.736) 3.646 6.650 ( -1.413 -4.982 0.419) 5.196 6.659 ( -0.502 -4.313 -0.341) 4.355 6.937 ( -3.085 5.604 2.877) 7.015 7.028 ( -1.545 4.949 -4.743) 7.027 7.160 ( 0.638 6.007 1.260) 6.171 7.198 ( -4.269 5.644 -2.218) 7.416 7.463 ( -1.183 -1.609 0.127) 2.001 7.468 ( -1.370 -2.163 -0.250) 2.572 7.577 ( 2.313 -3.441 0.755) 4.214 7.597 ( 2.831 -3.156 -0.975) 4.351 7.735 ( -0.152 0.647 0.425) 0.789 7.746 ( 0.097 -0.021 -0.383) 0.396 7.849 ( -1.345 -2.337 3.128) 4.130 7.888 ( -1.383 -2.855 -0.407) 3.198 ======================= Grid point 47 (21/24) ======================= q-point: ( 0.40 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.658 ( 4.118 5.456 0.750) 6.877 0.712 ( 0.843 4.556 -2.855) 5.442 0.752 ( 5.855 6.744 1.633) 9.079 0.805 ( 3.122 4.420 -0.364) 5.424 0.812 ( 4.679 4.145 0.761) 6.298 0.887 ( 4.551 0.834 -2.879) 5.449 0.961 ( -4.685 1.105 1.678) 5.098 0.995 ( -2.723 0.846 -0.967) 3.011 1.009 ( -2.609 -0.080 -0.017) 2.610 1.026 ( -3.463 2.582 -0.882) 4.408 1.030 ( -0.219 0.192 -0.560) 0.631 1.050 ( -2.141 1.455 -1.260) 2.879 1.084 ( 0.382 -0.457 0.338) 0.685 1.097 ( -0.679 1.380 -0.886) 1.775 1.207 ( 0.571 -1.898 0.434) 2.029 1.213 ( 0.281 0.066 0.165) 0.332 1.258 ( 0.912 -0.707 2.260) 2.538 1.275 ( -0.079 -1.720 0.892) 1.939 1.293 ( 1.469 -2.786 1.029) 3.313 1.312 ( -0.615 -3.136 -0.149) 3.199 1.377 ( -0.311 0.333 0.673) 0.813 1.378 ( -0.787 0.413 0.453) 0.998 1.408 ( 1.293 0.458 0.049) 1.372 1.415 ( 0.788 2.150 -0.052) 2.290 1.441 ( -0.506 1.767 1.853) 2.609 1.450 ( 0.558 2.815 0.255) 2.881 1.482 ( -1.310 3.270 0.988) 3.658 1.492 ( -1.650 2.005 -3.020) 3.983 1.596 ( 2.378 2.014 -0.573) 3.169 1.617 ( 1.039 0.428 0.241) 1.149 1.620 ( 0.270 1.229 0.026) 1.258 1.639 ( 0.380 -0.634 -3.071) 3.159 1.745 ( 0.304 1.946 2.059) 2.850 1.768 ( -0.797 2.306 0.008) 2.440 1.797 ( -0.035 -0.908 0.483) 1.030 1.805 ( -0.798 -0.970 -0.091) 1.259 1.955 ( 0.474 2.036 1.476) 2.559 1.967 ( -0.724 2.206 0.319) 2.343 2.040 ( 0.933 -1.364 0.513) 1.730 2.058 ( -0.620 -1.862 -0.869) 2.147 2.098 ( 0.838 6.076 0.380) 6.145 2.120 ( -0.717 5.619 -0.295) 5.673 2.160 ( -0.829 8.714 -1.099) 8.822 2.165 ( -0.941 8.017 -0.908) 8.123 2.304 ( -1.283 9.564 0.439) 9.659 2.329 ( -3.137 6.352 -1.771) 7.303 2.394 ( 0.989 -0.976 0.977) 1.698 2.403 ( -0.216 -0.348 0.444) 0.604 2.577 ( 0.135 -3.307 -0.686) 3.380 2.582 ( -0.158 -3.458 -0.860) 3.567 2.596 ( -0.907 4.399 0.199) 4.496 2.603 ( -1.538 4.689 -0.418) 4.952 2.758 ( 1.765 4.186 0.390) 4.559 2.772 ( 0.713 4.214 -0.873) 4.362 2.868 ( 2.226 -5.595 1.630) 6.239 2.904 ( -0.859 -6.873 -1.179) 7.026 2.978 ( -0.131 4.211 -0.055) 4.213 2.987 ( -0.625 3.033 -0.442) 3.128 3.058 ( -0.074 -1.936 0.647) 2.043 3.062 ( -0.321 -2.513 0.498) 2.582 3.124 ( 0.013 -0.131 0.986) 0.995 3.135 ( -0.835 -0.667 0.098) 1.074 3.293 ( 2.189 0.597 0.994) 2.477 3.322 ( 2.496 0.442 -1.141) 2.780 3.349 ( -2.877 -0.796 1.102) 3.182 3.371 ( -1.848 -1.179 -0.682) 2.296 3.450 ( 0.903 -3.691 0.574) 3.843 3.460 ( -0.066 -3.515 -0.094) 3.517 3.641 ( 0.882 1.895 0.746) 2.220 3.673 ( -1.807 2.083 -0.985) 2.928 3.707 ( 1.148 1.475 -0.136) 1.874 3.735 ( -1.091 0.630 -1.832) 2.223 3.792 ( 1.682 -2.008 1.383) 2.962 3.812 ( 0.754 -2.029 -0.168) 2.171 3.855 ( -1.003 -2.769 0.974) 3.102 3.870 ( -1.796 -2.494 -0.316) 3.090 5.011 ( 4.264 8.352 0.110) 9.378 5.015 ( 3.763 8.517 -0.171) 9.313 5.103 ( -0.224 3.019 0.518) 3.072 5.119 ( -1.587 3.117 -0.756) 3.579 6.188 ( 3.513 -2.203 1.165) 4.307 6.215 ( 1.645 -3.457 -0.899) 3.933 6.615 ( -0.947 -7.176 0.382) 7.249 6.633 ( -1.851 -6.458 -1.047) 6.799 6.892 ( -0.380 7.291 1.011) 7.370 6.938 ( -4.619 5.538 -3.054) 7.832 7.167 ( 0.327 7.546 0.593) 7.576 7.171 ( 0.191 7.134 0.133) 7.138 7.446 ( -0.384 -1.022 -0.289) 1.129 7.448 ( -0.553 -1.454 -0.433) 1.614 7.621 ( 1.491 -2.514 0.716) 3.010 7.634 ( 0.468 -2.288 -0.391) 2.368 7.735 ( 0.251 -0.237 0.581) 0.676 7.744 ( -0.335 -0.480 0.014) 0.585 7.834 ( 0.158 -2.766 1.224) 3.028 7.854 ( -1.490 -3.078 -0.366) 3.440 ======================= Grid point 50 (22/24) ======================= q-point: ( 0.00 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.640 ( 0.000 5.236 -0.545) 5.264 0.675 ( 0.000 1.778 -3.672) 4.080 0.762 ( 0.000 7.423 2.007) 7.689 0.782 ( 0.000 9.141 3.541) 9.803 0.805 ( 0.000 3.498 -0.483) 3.531 0.866 ( 0.000 5.706 -2.335) 6.165 0.953 ( 0.000 -4.422 -0.685) 4.475 0.955 ( 0.000 -7.967 1.583) 8.123 0.959 ( 0.000 -4.369 -1.530) 4.629 0.995 ( 0.000 -6.511 -1.574) 6.699 1.096 ( 0.000 -1.904 0.569) 1.987 1.106 ( 0.000 -3.300 -0.489) 3.336 1.164 ( 0.000 4.331 0.430) 4.352 1.171 ( 0.000 1.857 0.168) 1.864 1.207 ( 0.000 1.424 -0.061) 1.425 1.215 ( 0.000 1.501 -0.018) 1.501 1.228 ( 0.000 -1.664 1.086) 1.987 1.256 ( 0.000 -1.205 -0.691) 1.389 1.320 ( 0.000 0.745 1.196) 1.408 1.349 ( 0.000 0.561 2.172) 2.244 1.351 ( 0.000 -2.691 -1.403) 3.035 1.366 ( 0.000 -0.390 1.450) 1.502 1.420 ( 0.000 3.180 1.464) 3.500 1.437 ( 0.000 7.448 2.390) 7.822 1.444 ( 0.000 -0.447 0.213) 0.496 1.476 ( 0.000 1.772 -3.066) 3.541 1.496 ( 0.000 0.614 -1.603) 1.716 1.547 ( 0.000 2.752 -3.887) 4.763 1.592 ( 0.000 0.563 1.286) 1.404 1.599 ( 0.000 -3.499 0.219) 3.505 1.608 ( 0.000 0.500 -0.503) 0.709 1.642 ( 0.000 -1.615 -2.348) 2.850 1.741 ( 0.000 0.151 3.656) 3.659 1.765 ( 0.000 -1.297 2.287) 2.629 1.799 ( 0.000 1.161 0.170) 1.173 1.811 ( 0.000 0.228 -0.215) 0.313 1.953 ( 0.000 -0.387 -0.338) 0.514 1.974 ( 0.000 -2.086 -1.972) 2.871 2.017 ( 0.000 1.097 1.615) 1.952 2.037 ( 0.000 -0.804 0.195) 0.827 2.236 ( 0.000 5.710 -0.099) 5.711 2.265 ( 0.000 4.290 -2.322) 4.878 2.332 ( 0.000 5.961 1.319) 6.105 2.335 ( 0.000 -1.560 0.484) 1.633 2.355 ( 0.000 -0.895 -1.127) 1.439 2.355 ( 0.000 6.722 -0.532) 6.743 2.459 ( 0.000 -5.272 0.991) 5.364 2.479 ( 0.000 -5.715 -0.577) 5.744 2.528 ( 0.000 3.532 3.188) 4.758 2.579 ( 0.000 -1.376 0.091) 1.379 2.741 ( 0.000 3.759 -1.273) 3.969 2.751 ( 0.000 3.270 0.940) 3.403 2.759 ( 0.000 2.125 -0.114) 2.128 2.774 ( 0.000 2.280 -0.299) 2.300 2.786 ( 0.000 -0.542 -0.902) 1.053 2.795 ( 0.000 -0.176 -2.646) 2.652 3.023 ( 0.000 -0.608 -0.344) 0.699 3.024 ( 0.000 -0.633 -0.393) 0.745 3.090 ( 0.000 0.234 0.298) 0.379 3.095 ( 0.000 -0.053 0.171) 0.179 3.171 ( 0.000 -0.985 -0.068) 0.987 3.185 ( 0.000 -2.320 -0.970) 2.515 3.195 ( 0.000 1.172 0.920) 1.490 3.214 ( 0.000 -0.612 -0.870) 1.063 3.296 ( 0.000 -1.465 0.899) 1.719 3.302 ( 0.000 -1.201 0.888) 1.494 3.424 ( 0.000 -0.630 1.040) 1.216 3.454 ( 0.000 -3.035 -1.365) 3.327 3.672 ( 0.000 -0.000 0.582) 0.582 3.673 ( 0.000 -0.146 -0.145) 0.206 3.715 ( 0.000 2.457 1.229) 2.747 3.750 ( 0.000 0.119 0.550) 0.563 3.785 ( 0.000 1.315 -0.929) 1.610 3.813 ( 0.000 -0.674 -1.478) 1.625 3.870 ( 0.000 0.338 1.020) 1.075 3.886 ( 0.000 -1.252 -0.448) 1.330 4.942 ( 0.000 2.361 1.158) 2.629 4.970 ( 0.000 2.395 -0.820) 2.531 4.979 ( 0.000 -1.014 1.512) 1.821 5.027 ( 0.000 -2.888 -2.047) 3.540 6.273 ( 0.000 11.136 0.580) 11.151 6.294 ( 0.000 10.162 -1.076) 10.218 6.513 ( 0.000 -10.346 0.723) 10.372 6.520 ( 0.000 -10.031 0.086) 10.032 7.096 ( 0.000 5.786 1.885) 6.085 7.138 ( 0.000 2.984 -0.939) 3.128 7.240 ( 0.000 3.886 0.073) 3.887 7.303 ( 0.000 -1.301 -4.864) 5.035 7.455 ( 0.000 -0.720 0.254) 0.763 7.460 ( 0.000 -1.191 -0.182) 1.205 7.471 ( 0.000 -2.430 0.299) 2.448 7.473 ( 0.000 -2.449 0.261) 2.462 7.755 ( 0.000 0.667 0.150) 0.683 7.758 ( 0.000 0.632 -0.194) 0.661 7.839 ( 0.000 -0.376 2.306) 2.336 7.858 ( 0.000 -1.991 0.475) 2.047 ======================= Grid point 51 (23/24) ======================= q-point: ( 0.20 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.693 ( 3.951 5.217 0.198) 6.548 0.723 ( 3.860 2.818 -2.225) 5.272 0.799 ( 2.775 5.191 1.376) 6.045 0.810 ( 2.782 8.844 2.553) 9.616 0.839 ( 2.860 2.547 -0.828) 3.918 0.872 ( 0.559 4.699 -2.081) 5.169 0.940 ( -0.248 -3.802 -0.020) 3.810 0.959 ( -0.215 -3.747 -1.408) 4.008 0.980 ( 1.412 -5.281 0.622) 5.502 1.015 ( 1.497 -5.021 -2.140) 5.660 1.081 ( -0.893 -2.246 0.089) 2.418 1.094 ( -0.793 -3.437 -1.113) 3.699 1.157 ( -1.574 1.136 0.237) 1.955 1.157 ( -1.050 2.353 0.027) 2.577 1.183 ( -2.801 2.284 0.618) 3.667 1.198 ( -1.184 1.525 -1.059) 2.202 1.221 ( -0.240 -1.551 1.134) 1.936 1.241 ( -1.270 -2.394 -0.129) 2.713 1.309 ( -1.058 1.294 1.575) 2.296 1.322 ( -1.137 0.268 0.861) 1.451 1.353 ( 0.329 -0.446 3.598) 3.640 1.362 ( 0.409 -1.781 0.514) 1.898 1.420 ( 0.128 1.771 -2.352) 2.947 1.437 ( 0.102 2.067 -2.217) 3.032 1.488 ( 2.067 3.528 2.350) 4.716 1.517 ( 0.725 2.079 0.608) 2.284 1.526 ( 2.827 3.084 -1.836) 4.569 1.544 ( 0.563 1.490 -0.226) 1.609 1.585 ( -0.603 -0.784 0.626) 1.170 1.595 ( -0.639 0.822 -0.394) 1.113 1.613 ( 0.047 -1.761 -1.338) 2.212 1.618 ( 0.943 -1.440 -1.986) 2.628 1.758 ( 1.050 0.149 3.390) 3.552 1.775 ( 0.609 -0.583 2.443) 2.585 1.798 ( -0.232 0.309 0.023) 0.387 1.807 ( -0.531 0.193 -0.155) 0.585 1.954 ( 0.518 -0.005 -0.300) 0.598 1.975 ( 0.276 -1.726 -2.033) 2.681 2.021 ( 0.304 0.820 1.277) 1.548 2.037 ( -0.113 -0.799 0.138) 0.819 2.219 ( -1.296 5.454 0.321) 5.615 2.247 ( -1.623 4.885 -1.451) 5.349 2.292 ( -1.526 -0.772 0.066) 1.712 2.311 ( -1.727 0.260 -1.611) 2.376 2.349 ( -0.146 4.335 0.958) 4.443 2.364 ( -0.786 3.911 -0.272) 3.999 2.468 ( 0.288 -4.102 0.926) 4.215 2.487 ( 0.441 -4.561 -0.672) 4.632 2.524 ( -0.794 4.648 2.951) 5.563 2.580 ( -0.445 -0.059 -1.080) 1.170 2.703 ( -3.665 2.956 -0.389) 4.725 2.726 ( -2.391 2.122 -1.869) 3.703 2.759 ( 1.066 1.492 0.924) 2.053 2.770 ( 0.759 1.386 0.254) 1.600 2.793 ( 1.089 -0.510 -0.543) 1.319 2.804 ( -0.247 -3.188 -1.518) 3.539 3.021 ( -0.076 -0.640 -0.092) 0.652 3.024 ( 0.105 -0.732 -0.323) 0.807 3.076 ( -1.115 1.406 0.720) 1.933 3.080 ( -0.974 1.122 0.202) 1.500 3.155 ( -0.400 1.820 -0.173) 1.872 3.161 ( -0.392 2.770 -0.460) 2.836 3.234 ( 1.577 -2.833 0.840) 3.349 3.258 ( 2.058 -3.622 -1.142) 4.319 3.317 ( 1.847 -0.718 1.140) 2.286 3.331 ( 2.064 -1.271 0.056) 2.425 3.402 ( -1.384 -0.674 0.988) 1.829 3.424 ( -1.859 -2.376 -0.672) 3.091 3.677 ( 0.345 1.249 1.514) 1.992 3.695 ( 1.516 -0.868 -0.050) 1.747 3.714 ( 0.014 1.793 0.509) 1.863 3.746 ( -0.553 0.181 -1.000) 1.157 3.777 ( -0.634 0.741 -0.198) 0.994 3.801 ( -0.863 -0.514 -1.165) 1.539 3.852 ( -1.559 -0.146 0.899) 1.805 3.866 ( -1.730 -1.550 -0.435) 2.363 5.002 ( 5.187 3.405 0.940) 6.276 5.026 ( 4.707 3.987 -1.000) 6.249 5.051 ( 5.560 -1.594 1.461) 5.965 5.088 ( 4.680 -2.342 -1.563) 5.462 6.263 ( -0.939 10.484 0.298) 10.531 6.276 ( -1.419 9.292 -0.645) 9.422 6.486 ( -2.711 -10.540 0.527) 10.896 6.497 ( -1.684 -11.098 -0.225) 11.227 7.070 ( -1.640 6.710 1.385) 7.045 7.120 ( -1.977 3.080 -2.856) 4.642 7.223 ( -1.364 0.408 0.800) 1.633 7.247 ( -3.377 -0.917 -1.247) 3.715 7.457 ( 0.725 1.604 0.281) 1.782 7.466 ( 1.129 2.205 -0.449) 2.517 7.511 ( 2.625 -3.306 0.545) 4.257 7.529 ( 3.043 -3.720 -0.982) 4.905 7.751 ( -0.300 0.701 0.189) 0.785 7.755 ( -0.227 0.662 -0.172) 0.721 7.817 ( -1.712 -0.555 2.057) 2.733 7.838 ( -1.715 -2.216 0.188) 2.808 ======================= Grid point 52 (24/24) ======================= q-point: ( 0.40 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.769 ( 2.857 5.541 0.429) 6.248 0.802 ( 1.274 3.987 -2.117) 4.691 0.854 ( 2.606 2.472 0.535) 3.631 0.873 ( 1.593 -1.653 -0.479) 2.345 0.898 ( 3.557 4.518 0.675) 5.790 0.920 ( 2.690 2.142 -0.297) 3.452 0.933 ( -0.715 0.238 0.042) 0.754 0.948 ( -0.593 -1.721 -0.954) 2.055 1.012 ( 0.900 0.431 -0.025) 0.998 1.026 ( -0.219 -0.194 -1.014) 1.055 1.067 ( -1.411 1.736 -0.056) 2.238 1.079 ( -1.222 1.060 -0.887) 1.845 1.100 ( -1.618 -2.112 0.531) 2.713 1.126 ( -0.853 -2.957 -1.638) 3.487 1.129 ( -2.219 -2.281 0.497) 3.221 1.147 ( -2.096 -2.657 -1.070) 3.549 1.233 ( 1.645 -0.302 0.203) 1.685 1.243 ( 1.729 -1.326 -0.451) 2.225 1.281 ( -1.956 0.477 0.714) 2.136 1.291 ( -1.945 -0.031 0.067) 1.947 1.372 ( 1.315 0.351 2.060) 2.469 1.384 ( 1.371 -0.218 1.592) 2.112 1.412 ( -0.921 0.423 0.080) 1.017 1.428 ( -1.317 -0.584 -1.802) 2.307 1.499 ( 0.670 3.130 1.448) 3.514 1.514 ( -0.200 2.351 0.797) 2.490 1.535 ( -1.124 1.435 -0.925) 2.044 1.540 ( -1.546 1.218 -1.116) 2.263 1.620 ( 3.166 1.485 1.110) 3.669 1.630 ( 3.306 1.232 -0.598) 3.578 1.645 ( 1.928 1.240 0.245) 2.305 1.664 ( 1.372 0.476 -0.655) 1.593 1.763 ( -0.542 0.251 2.324) 2.399 1.773 ( -0.704 -0.537 0.720) 1.141 1.781 ( -1.025 -0.825 0.608) 1.450 1.790 ( -1.014 -1.123 0.007) 1.513 1.982 ( 1.720 1.010 0.231) 2.008 1.992 ( 1.070 0.331 -0.761) 1.354 2.023 ( -0.351 -0.191 0.482) 0.626 2.027 ( -0.679 -0.847 0.137) 1.094 2.200 ( -0.142 4.303 0.400) 4.323 2.213 ( -1.183 4.060 -0.248) 4.236 2.270 ( -0.450 -2.299 -0.156) 2.348 2.281 ( -1.183 -1.677 -1.105) 2.331 2.342 ( -0.301 6.512 -0.084) 6.519 2.344 ( -0.567 6.165 -0.450) 6.207 2.466 ( -0.024 -3.349 0.968) 3.486 2.479 ( -1.103 -4.474 0.808) 4.678 2.517 ( 0.887 5.293 -0.660) 5.407 2.551 ( -1.861 3.670 -2.570) 4.851 2.631 ( -1.922 -1.730 0.620) 2.659 2.653 ( -3.424 -1.473 -1.287) 3.943 2.792 ( 1.510 -0.207 0.674) 1.667 2.802 ( 1.622 0.033 0.109) 1.626 2.807 ( 0.251 -1.257 -0.236) 1.303 2.816 ( 0.572 -0.355 -0.616) 0.913 3.027 ( 0.648 0.533 0.321) 0.898 3.032 ( 0.655 0.267 0.009) 0.708 3.049 ( -1.270 1.070 0.691) 1.798 3.054 ( -1.272 0.857 0.252) 1.555 3.156 ( 0.301 3.719 0.104) 3.733 3.161 ( -0.015 4.285 -0.159) 4.288 3.254 ( 0.565 -4.641 0.406) 4.693 3.269 ( -0.714 -5.289 -0.767) 5.392 3.357 ( 1.419 1.178 0.646) 1.955 3.366 ( 0.704 0.669 -0.121) 0.979 3.393 ( 0.536 -1.863 1.026) 2.194 3.403 ( -0.298 -2.206 0.335) 2.251 3.685 ( 0.675 2.520 1.017) 2.801 3.709 ( -1.095 1.554 -0.157) 1.908 3.724 ( 0.790 -0.953 0.059) 1.239 3.733 ( 0.025 -0.007 -1.261) 1.261 3.771 ( 0.540 -0.020 0.508) 0.742 3.790 ( -0.075 -0.646 -0.584) 0.874 3.812 ( -1.760 -1.219 0.270) 2.158 3.823 ( -1.958 -2.010 -0.528) 2.856 5.124 ( 4.861 3.632 0.411) 6.082 5.134 ( 3.990 3.937 -0.372) 5.618 5.154 ( 2.663 0.899 0.601) 2.874 5.168 ( 1.421 0.730 -0.537) 1.685 6.243 ( -0.491 7.489 -0.028) 7.505 6.248 ( -0.879 6.920 -0.329) 6.984 6.430 ( -1.526 -10.808 0.279) 10.919 6.446 ( -2.503 -11.477 -0.990) 11.789 7.051 ( 0.071 8.153 0.460) 8.166 7.071 ( -1.809 6.976 -1.338) 7.329 7.194 ( -0.942 -4.118 0.379) 4.241 7.197 ( -1.244 -3.684 -0.024) 3.889 7.480 ( 0.990 4.360 0.201) 4.475 7.487 ( 0.470 4.618 -0.361) 4.656 7.563 ( 1.759 -3.660 0.228) 4.067 7.574 ( 0.860 -3.927 -0.750) 4.089 7.746 ( -0.062 1.059 0.387) 1.129 7.750 ( -0.274 1.179 0.083) 1.213 7.786 ( -0.670 -1.985 1.093) 2.363 7.798 ( -1.567 -2.561 0.048) 3.003 =================== 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 3/10080 10.0 1.609 2.150 0.956 0.000 0.000 -0.000 3/10080 20.0 0.461 0.766 0.295 0.000 0.000 -0.000 3/10080 30.0 0.274 0.493 0.178 0.000 0.000 -0.000 3/10080 40.0 0.199 0.378 0.130 0.000 0.000 -0.000 3/10080 50.0 0.160 0.312 0.103 0.000 0.000 -0.000 3/10080 60.0 0.135 0.270 0.086 0.000 0.000 -0.000 3/10080 70.0 0.117 0.239 0.074 0.000 0.000 -0.000 3/10080 80.0 0.105 0.216 0.065 0.000 0.000 -0.000 3/10080 90.0 0.095 0.198 0.059 0.000 0.000 -0.000 3/10080 100.0 0.087 0.183 0.053 0.000 0.000 -0.000 3/10080 110.0 0.080 0.170 0.049 0.000 0.000 -0.000 3/10080 120.0 0.074 0.159 0.045 0.000 0.000 -0.000 3/10080 130.0 0.069 0.149 0.042 0.000 0.000 -0.000 3/10080 140.0 0.065 0.141 0.039 0.000 0.000 -0.000 3/10080 150.0 0.061 0.133 0.037 0.000 0.000 -0.000 3/10080 160.0 0.058 0.126 0.034 0.000 0.000 -0.000 3/10080 170.0 0.055 0.120 0.033 0.000 0.000 -0.000 3/10080 180.0 0.052 0.114 0.031 0.000 0.000 -0.000 3/10080 190.0 0.050 0.109 0.029 0.000 0.000 -0.000 3/10080 200.0 0.047 0.105 0.028 0.000 0.000 -0.000 3/10080 210.0 0.045 0.100 0.027 0.000 0.000 -0.000 3/10080 220.0 0.043 0.096 0.026 0.000 0.000 -0.000 3/10080 230.0 0.042 0.093 0.025 0.000 0.000 -0.000 3/10080 240.0 0.040 0.089 0.024 0.000 0.000 -0.000 3/10080 250.0 0.039 0.086 0.023 0.000 0.000 -0.000 3/10080 260.0 0.037 0.083 0.022 0.000 0.000 -0.000 3/10080 270.0 0.036 0.080 0.021 0.000 0.000 -0.000 3/10080 280.0 0.035 0.077 0.020 0.000 0.000 -0.000 3/10080 290.0 0.034 0.075 0.020 0.000 0.000 -0.000 3/10080 300.0 0.032 0.073 0.019 0.000 0.000 -0.000 3/10080 310.0 0.032 0.071 0.018 0.000 0.000 -0.000 3/10080 320.0 0.031 0.069 0.018 0.000 0.000 -0.000 3/10080 330.0 0.030 0.067 0.017 0.000 0.000 -0.000 3/10080 340.0 0.029 0.065 0.017 0.000 0.000 -0.000 3/10080 350.0 0.028 0.063 0.016 0.000 0.000 -0.000 3/10080 360.0 0.027 0.061 0.016 0.000 0.000 -0.000 3/10080 370.0 0.027 0.060 0.016 0.000 0.000 -0.000 3/10080 380.0 0.026 0.058 0.015 0.000 0.000 -0.000 3/10080 390.0 0.025 0.057 0.015 0.000 0.000 -0.000 3/10080 400.0 0.025 0.056 0.014 0.000 0.000 -0.000 3/10080 410.0 0.024 0.054 0.014 0.000 0.000 -0.000 3/10080 420.0 0.024 0.053 0.014 0.000 0.000 -0.000 3/10080 430.0 0.023 0.052 0.013 0.000 0.000 -0.000 3/10080 440.0 0.023 0.051 0.013 0.000 0.000 -0.000 3/10080 450.0 0.022 0.050 0.013 0.000 0.000 -0.000 3/10080 460.0 0.022 0.049 0.013 0.000 0.000 -0.000 3/10080 470.0 0.021 0.048 0.012 0.000 0.000 -0.000 3/10080 480.0 0.021 0.047 0.012 0.000 0.000 -0.000 3/10080 490.0 0.020 0.046 0.012 0.000 0.000 -0.000 3/10080 500.0 0.020 0.045 0.012 0.000 0.000 -0.000 3/10080 510.0 0.019 0.044 0.011 0.000 0.000 -0.000 3/10080 520.0 0.019 0.043 0.011 0.000 0.000 -0.000 3/10080 530.0 0.019 0.043 0.011 0.000 0.000 -0.000 3/10080 540.0 0.018 0.042 0.011 0.000 0.000 -0.000 3/10080 550.0 0.018 0.041 0.011 0.000 0.000 -0.000 3/10080 560.0 0.018 0.040 0.010 0.000 0.000 -0.000 3/10080 570.0 0.017 0.040 0.010 0.000 0.000 -0.000 3/10080 580.0 0.017 0.039 0.010 0.000 0.000 -0.000 3/10080 590.0 0.017 0.038 0.010 0.000 0.000 -0.000 3/10080 600.0 0.017 0.038 0.010 0.000 0.000 -0.000 3/10080 610.0 0.016 0.037 0.010 0.000 0.000 -0.000 3/10080 620.0 0.016 0.037 0.009 0.000 0.000 -0.000 3/10080 630.0 0.016 0.036 0.009 0.000 0.000 -0.000 3/10080 640.0 0.016 0.035 0.009 0.000 0.000 -0.000 3/10080 650.0 0.015 0.035 0.009 0.000 0.000 -0.000 3/10080 660.0 0.015 0.034 0.009 0.000 0.000 -0.000 3/10080 670.0 0.015 0.034 0.009 0.000 0.000 -0.000 3/10080 680.0 0.015 0.033 0.009 0.000 0.000 -0.000 3/10080 690.0 0.014 0.033 0.008 0.000 0.000 -0.000 3/10080 700.0 0.014 0.032 0.008 0.000 0.000 -0.000 3/10080 710.0 0.014 0.032 0.008 0.000 0.000 -0.000 3/10080 720.0 0.014 0.032 0.008 0.000 0.000 -0.000 3/10080 730.0 0.014 0.031 0.008 0.000 0.000 -0.000 3/10080 740.0 0.014 0.031 0.008 0.000 0.000 -0.000 3/10080 750.0 0.013 0.030 0.008 0.000 0.000 -0.000 3/10080 760.0 0.013 0.030 0.008 0.000 0.000 -0.000 3/10080 770.0 0.013 0.030 0.008 0.000 0.000 -0.000 3/10080 780.0 0.013 0.029 0.007 0.000 0.000 -0.000 3/10080 790.0 0.013 0.029 0.007 0.000 0.000 -0.000 3/10080 800.0 0.013 0.028 0.007 0.000 0.000 -0.000 3/10080 810.0 0.012 0.028 0.007 0.000 0.000 -0.000 3/10080 820.0 0.012 0.028 0.007 0.000 0.000 -0.000 3/10080 830.0 0.012 0.027 0.007 0.000 0.000 -0.000 3/10080 840.0 0.012 0.027 0.007 0.000 0.000 -0.000 3/10080 850.0 0.012 0.027 0.007 0.000 0.000 -0.000 3/10080 860.0 0.012 0.027 0.007 0.000 0.000 -0.000 3/10080 870.0 0.012 0.026 0.007 0.000 0.000 -0.000 3/10080 880.0 0.011 0.026 0.007 0.000 0.000 -0.000 3/10080 890.0 0.011 0.026 0.007 0.000 0.000 -0.000 3/10080 900.0 0.011 0.025 0.006 0.000 0.000 -0.000 3/10080 910.0 0.011 0.025 0.006 0.000 0.000 -0.000 3/10080 920.0 0.011 0.025 0.006 0.000 0.000 -0.000 3/10080 930.0 0.011 0.025 0.006 0.000 0.000 -0.000 3/10080 940.0 0.011 0.024 0.006 0.000 0.000 -0.000 3/10080 950.0 0.011 0.024 0.006 0.000 0.000 -0.000 3/10080 960.0 0.010 0.024 0.006 0.000 0.000 -0.000 3/10080 970.0 0.010 0.024 0.006 0.000 0.000 -0.000 3/10080 980.0 0.010 0.023 0.006 0.000 0.000 -0.000 3/10080 990.0 0.010 0.023 0.006 0.000 0.000 -0.000 3/10080 1000.0 0.010 0.023 0.006 0.000 0.000 -0.000 3/10080 Thermal conductivity related properties were written into "kappa-m573.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 10:23:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|