----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 21:07:34]------------------------- 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 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/mbm (127) Number of symmetry operations in supercell: 128 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.593600370000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.593600370000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.915424350000000 Atomic positions (fractional): *1 Rb 0.50000000000000 0.50000000000000 0.00000000000000 85.468 2 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 *3 Rb 0.68450355064751 0.18450355064751 0.50000000000000 85.468 4 Rb 0.31549644935249 0.81549644935249 0.50000000000000 85.468 5 Rb 0.81549644935249 0.68450355064751 0.50000000000000 85.468 6 Rb 0.18450355064751 0.31549644935249 0.50000000000000 85.468 *7 H 0.50000000000000 0.50000000000000 0.50000000000000 1.008 8 H 0.00000000000000 0.00000000000000 0.50000000000000 1.008 *9 H 0.11006819155260 0.61006819155261 0.80609074689393 1.008 10 H 0.88993180844739 0.38993180844740 0.80609074689393 1.008 11 H 0.38993180844740 0.11006819155260 0.80609074689393 1.008 12 H 0.61006819155261 0.88993180844739 0.80609074689393 1.008 13 H 0.88993180844739 0.38993180844740 0.19390925310607 1.008 14 H 0.11006819155260 0.61006819155261 0.19390925310607 1.008 15 H 0.61006819155261 0.88993180844739 0.19390925310607 1.008 16 H 0.38993180844740 0.11006819155260 0.19390925310607 1.008 *17 Pd 0.00000000000000 0.50000000000000 0.00000000000000 106.420 18 Pd 0.50000000000000 0.00000000000000 0.00000000000000 106.420 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.593600370000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.593600370000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.915424350000000 Atomic positions (fractional): *1 Rb 0.50000000000000 0.50000000000000 0.00000000000000 85.468 > 1 2 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 > 2 *3 Rb 0.68450355064751 0.18450355064751 0.50000000000000 85.468 > 3 4 Rb 0.31549644935249 0.81549644935249 0.50000000000000 85.468 > 4 5 Rb 0.81549644935249 0.68450355064751 0.50000000000000 85.468 > 5 6 Rb 0.18450355064751 0.31549644935249 0.50000000000000 85.468 > 6 *7 H 0.50000000000000 0.50000000000000 0.50000000000000 1.008 > 7 8 H 0.00000000000000 0.00000000000000 0.50000000000000 1.008 > 8 *9 H 0.11006819155260 0.61006819155261 0.80609074689393 1.008 > 9 10 H 0.88993180844739 0.38993180844740 0.80609074689393 1.008 > 10 11 H 0.38993180844740 0.11006819155260 0.80609074689393 1.008 > 11 12 H 0.61006819155261 0.88993180844739 0.80609074689393 1.008 > 12 13 H 0.88993180844739 0.38993180844740 0.19390925310607 1.008 > 13 14 H 0.11006819155260 0.61006819155261 0.19390925310607 1.008 > 14 15 H 0.61006819155261 0.88993180844739 0.19390925310607 1.008 > 15 16 H 0.38993180844740 0.11006819155260 0.19390925310607 1.008 > 16 *17 Pd 0.00000000000000 0.50000000000000 0.00000000000000 106.420 > 17 18 Pd 0.50000000000000 0.00000000000000 0.00000000000000 106.420 > 18 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.187200740000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.187200740000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.830848700000001 Atomic positions (fractional): *1 Rb 0.25000000000000 0.25000000000000 0.00000000000000 85.468 > 1 2 Rb 0.75000000000000 0.25000000000000 0.00000000000000 85.468 > 1 3 Rb 0.25000000000000 0.75000000000000 0.00000000000000 85.468 > 1 4 Rb 0.75000000000000 0.75000000000000 0.00000000000000 85.468 > 1 5 Rb 0.25000000000000 0.25000000000000 0.50000000000000 85.468 > 1 6 Rb 0.75000000000000 0.25000000000000 0.50000000000000 85.468 > 1 7 Rb 0.25000000000000 0.75000000000000 0.50000000000000 85.468 > 1 8 Rb 0.75000000000000 0.75000000000000 0.50000000000000 85.468 > 1 9 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 > 2 10 Rb 0.50000000000000 0.00000000000000 0.00000000000000 85.468 > 2 11 Rb 0.00000000000000 0.50000000000000 0.00000000000000 85.468 > 2 12 Rb 0.50000000000000 0.50000000000000 0.00000000000000 85.468 > 2 13 Rb 0.00000000000000 0.00000000000000 0.50000000000000 85.468 > 2 14 Rb 0.50000000000000 0.00000000000000 0.50000000000000 85.468 > 2 15 Rb 0.00000000000000 0.50000000000000 0.50000000000000 85.468 > 2 16 Rb 0.50000000000000 0.50000000000000 0.50000000000000 85.468 > 2 *17 Rb 0.34225177532376 0.09225177532376 0.25000000000000 85.468 > 3 18 Rb 0.84225177532376 0.09225177532376 0.25000000000000 85.468 > 3 19 Rb 0.34225177532376 0.59225177532376 0.25000000000000 85.468 > 3 20 Rb 0.84225177532376 0.59225177532376 0.25000000000000 85.468 > 3 21 Rb 0.34225177532376 0.09225177532376 0.75000000000000 85.468 > 3 22 Rb 0.84225177532376 0.09225177532376 0.75000000000000 85.468 > 3 23 Rb 0.34225177532376 0.59225177532376 0.75000000000000 85.468 > 3 24 Rb 0.84225177532376 0.59225177532376 0.75000000000000 85.468 > 3 25 Rb 0.15774822467624 0.40774822467624 0.25000000000000 85.468 > 4 26 Rb 0.65774822467624 0.40774822467624 0.25000000000000 85.468 > 4 27 Rb 0.15774822467624 0.90774822467624 0.25000000000000 85.468 > 4 28 Rb 0.65774822467624 0.90774822467624 0.25000000000000 85.468 > 4 29 Rb 0.15774822467624 0.40774822467624 0.75000000000000 85.468 > 4 30 Rb 0.65774822467624 0.40774822467624 0.75000000000000 85.468 > 4 31 Rb 0.15774822467624 0.90774822467624 0.75000000000000 85.468 > 4 32 Rb 0.65774822467624 0.90774822467624 0.75000000000000 85.468 > 4 33 Rb 0.40774822467624 0.34225177532376 0.25000000000000 85.468 > 5 34 Rb 0.90774822467624 0.34225177532376 0.25000000000000 85.468 > 5 35 Rb 0.40774822467624 0.84225177532376 0.25000000000000 85.468 > 5 36 Rb 0.90774822467624 0.84225177532376 0.25000000000000 85.468 > 5 37 Rb 0.40774822467624 0.34225177532376 0.75000000000000 85.468 > 5 38 Rb 0.90774822467624 0.34225177532376 0.75000000000000 85.468 > 5 39 Rb 0.40774822467624 0.84225177532376 0.75000000000000 85.468 > 5 40 Rb 0.90774822467624 0.84225177532376 0.75000000000000 85.468 > 5 41 Rb 0.09225177532376 0.15774822467624 0.25000000000000 85.468 > 6 42 Rb 0.59225177532376 0.15774822467624 0.25000000000000 85.468 > 6 43 Rb 0.09225177532376 0.65774822467624 0.25000000000000 85.468 > 6 44 Rb 0.59225177532376 0.65774822467624 0.25000000000000 85.468 > 6 45 Rb 0.09225177532376 0.15774822467624 0.75000000000000 85.468 > 6 46 Rb 0.59225177532376 0.15774822467624 0.75000000000000 85.468 > 6 47 Rb 0.09225177532376 0.65774822467624 0.75000000000000 85.468 > 6 48 Rb 0.59225177532376 0.65774822467624 0.75000000000000 85.468 > 6 *49 H 0.25000000000000 0.25000000000000 0.25000000000000 1.008 > 7 50 H 0.75000000000000 0.25000000000000 0.25000000000000 1.008 > 7 51 H 0.25000000000000 0.75000000000000 0.25000000000000 1.008 > 7 52 H 0.75000000000000 0.75000000000000 0.25000000000000 1.008 > 7 53 H 0.25000000000000 0.25000000000000 0.75000000000000 1.008 > 7 54 H 0.75000000000000 0.25000000000000 0.75000000000000 1.008 > 7 55 H 0.25000000000000 0.75000000000000 0.75000000000000 1.008 > 7 56 H 0.75000000000000 0.75000000000000 0.75000000000000 1.008 > 7 57 H 0.00000000000000 0.00000000000000 0.25000000000000 1.008 > 8 58 H 0.50000000000000 0.00000000000000 0.25000000000000 1.008 > 8 59 H 0.00000000000000 0.50000000000000 0.25000000000000 1.008 > 8 60 H 0.50000000000000 0.50000000000000 0.25000000000000 1.008 > 8 61 H 0.00000000000000 0.00000000000000 0.75000000000000 1.008 > 8 62 H 0.50000000000000 0.00000000000000 0.75000000000000 1.008 > 8 63 H 0.00000000000000 0.50000000000000 0.75000000000000 1.008 > 8 64 H 0.50000000000000 0.50000000000000 0.75000000000000 1.008 > 8 *65 H 0.05503409577630 0.30503409577630 0.40304537344696 1.008 > 9 66 H 0.55503409577630 0.30503409577630 0.40304537344696 1.008 > 9 67 H 0.05503409577630 0.80503409577630 0.40304537344696 1.008 > 9 68 H 0.55503409577630 0.80503409577630 0.40304537344696 1.008 > 9 69 H 0.05503409577630 0.30503409577630 0.90304537344696 1.008 > 9 70 H 0.55503409577630 0.30503409577630 0.90304537344696 1.008 > 9 71 H 0.05503409577630 0.80503409577630 0.90304537344696 1.008 > 9 72 H 0.55503409577630 0.80503409577630 0.90304537344696 1.008 > 9 73 H 0.44496590422370 0.19496590422370 0.40304537344696 1.008 > 10 74 H 0.94496590422370 0.19496590422370 0.40304537344696 1.008 > 10 75 H 0.44496590422370 0.69496590422370 0.40304537344696 1.008 > 10 76 H 0.94496590422370 0.69496590422370 0.40304537344696 1.008 > 10 77 H 0.44496590422370 0.19496590422370 0.90304537344696 1.008 > 10 78 H 0.94496590422370 0.19496590422370 0.90304537344696 1.008 > 10 79 H 0.44496590422370 0.69496590422370 0.90304537344696 1.008 > 10 80 H 0.94496590422370 0.69496590422370 0.90304537344696 1.008 > 10 81 H 0.19496590422370 0.05503409577630 0.40304537344696 1.008 > 11 82 H 0.69496590422370 0.05503409577630 0.40304537344696 1.008 > 11 83 H 0.19496590422370 0.55503409577630 0.40304537344696 1.008 > 11 84 H 0.69496590422370 0.55503409577630 0.40304537344696 1.008 > 11 85 H 0.19496590422370 0.05503409577630 0.90304537344696 1.008 > 11 86 H 0.69496590422370 0.05503409577630 0.90304537344696 1.008 > 11 87 H 0.19496590422370 0.55503409577630 0.90304537344696 1.008 > 11 88 H 0.69496590422370 0.55503409577630 0.90304537344696 1.008 > 11 89 H 0.30503409577630 0.44496590422370 0.40304537344696 1.008 > 12 90 H 0.80503409577630 0.44496590422370 0.40304537344696 1.008 > 12 91 H 0.30503409577630 0.94496590422370 0.40304537344696 1.008 > 12 92 H 0.80503409577630 0.94496590422370 0.40304537344696 1.008 > 12 93 H 0.30503409577630 0.44496590422370 0.90304537344696 1.008 > 12 94 H 0.80503409577630 0.44496590422370 0.90304537344696 1.008 > 12 95 H 0.30503409577630 0.94496590422370 0.90304537344696 1.008 > 12 96 H 0.80503409577630 0.94496590422370 0.90304537344696 1.008 > 12 97 H 0.44496590422370 0.19496590422370 0.09695462655304 1.008 > 13 98 H 0.94496590422370 0.19496590422370 0.09695462655304 1.008 > 13 99 H 0.44496590422370 0.69496590422370 0.09695462655304 1.008 > 13 100 H 0.94496590422370 0.69496590422370 0.09695462655304 1.008 > 13 101 H 0.44496590422370 0.19496590422370 0.59695462655304 1.008 > 13 102 H 0.94496590422370 0.19496590422370 0.59695462655304 1.008 > 13 103 H 0.44496590422370 0.69496590422370 0.59695462655304 1.008 > 13 104 H 0.94496590422370 0.69496590422370 0.59695462655304 1.008 > 13 105 H 0.05503409577630 0.30503409577630 0.09695462655304 1.008 > 14 106 H 0.55503409577630 0.30503409577630 0.09695462655304 1.008 > 14 107 H 0.05503409577630 0.80503409577630 0.09695462655304 1.008 > 14 108 H 0.55503409577630 0.80503409577630 0.09695462655304 1.008 > 14 109 H 0.05503409577630 0.30503409577630 0.59695462655304 1.008 > 14 110 H 0.55503409577630 0.30503409577630 0.59695462655304 1.008 > 14 111 H 0.05503409577630 0.80503409577630 0.59695462655304 1.008 > 14 112 H 0.55503409577630 0.80503409577630 0.59695462655304 1.008 > 14 113 H 0.30503409577630 0.44496590422370 0.09695462655304 1.008 > 15 114 H 0.80503409577630 0.44496590422370 0.09695462655304 1.008 > 15 115 H 0.30503409577630 0.94496590422370 0.09695462655304 1.008 > 15 116 H 0.80503409577630 0.94496590422370 0.09695462655304 1.008 > 15 117 H 0.30503409577630 0.44496590422370 0.59695462655304 1.008 > 15 118 H 0.80503409577630 0.44496590422370 0.59695462655304 1.008 > 15 119 H 0.30503409577630 0.94496590422370 0.59695462655304 1.008 > 15 120 H 0.80503409577630 0.94496590422370 0.59695462655304 1.008 > 15 121 H 0.19496590422370 0.05503409577630 0.09695462655304 1.008 > 16 122 H 0.69496590422370 0.05503409577630 0.09695462655304 1.008 > 16 123 H 0.19496590422370 0.55503409577630 0.09695462655304 1.008 > 16 124 H 0.69496590422370 0.55503409577630 0.09695462655304 1.008 > 16 125 H 0.19496590422370 0.05503409577630 0.59695462655304 1.008 > 16 126 H 0.69496590422370 0.05503409577630 0.59695462655304 1.008 > 16 127 H 0.19496590422370 0.55503409577630 0.59695462655304 1.008 > 16 128 H 0.69496590422370 0.55503409577630 0.59695462655304 1.008 > 16 *129 Pd 0.00000000000000 0.25000000000000 0.00000000000000 106.420 > 17 130 Pd 0.50000000000000 0.25000000000000 0.00000000000000 106.420 > 17 131 Pd 0.00000000000000 0.75000000000000 0.00000000000000 106.420 > 17 132 Pd 0.50000000000000 0.75000000000000 0.00000000000000 106.420 > 17 133 Pd 0.00000000000000 0.25000000000000 0.50000000000000 106.420 > 17 134 Pd 0.50000000000000 0.25000000000000 0.50000000000000 106.420 > 17 135 Pd 0.00000000000000 0.75000000000000 0.50000000000000 106.420 > 17 136 Pd 0.50000000000000 0.75000000000000 0.50000000000000 106.420 > 17 137 Pd 0.25000000000000 0.00000000000000 0.00000000000000 106.420 > 18 138 Pd 0.75000000000000 0.00000000000000 0.00000000000000 106.420 > 18 139 Pd 0.25000000000000 0.50000000000000 0.00000000000000 106.420 > 18 140 Pd 0.75000000000000 0.50000000000000 0.00000000000000 106.420 > 18 141 Pd 0.25000000000000 0.00000000000000 0.50000000000000 106.420 > 18 142 Pd 0.75000000000000 0.00000000000000 0.50000000000000 106.420 > 18 143 Pd 0.25000000000000 0.50000000000000 0.50000000000000 106.420 > 18 144 Pd 0.75000000000000 0.50000000000000 0.50000000000000 106.420 > 18 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.3163622 0.0000000 0.0000000 0.0000000 3.3163622 0.0000000 0.0000000 0.0000000 3.4764121 -------------------------- Born effective charges -------------------------- 1 Rb 1.2556780 -0.0293356 0.0000000 0.0293356 1.2556780 0.0000000 0.0000000 0.0000000 0.9694125 2 Rb 1.2556780 0.0293356 0.0000000 -0.0293356 1.2556780 0.0000000 0.0000000 0.0000000 0.9694125 3 Rb 1.0108456 0.1377002 0.0000000 0.1377002 1.0108456 0.0000000 0.0000000 0.0000000 1.2375067 4 Rb 1.0108456 0.1377002 0.0000000 0.1377002 1.0108456 0.0000000 0.0000000 0.0000000 1.2375067 5 Rb 1.0108456 -0.1377002 0.0000000 -0.1377002 1.0108456 0.0000000 0.0000000 0.0000000 1.2375067 6 Rb 1.0108456 -0.1377002 0.0000000 -0.1377002 1.0108456 0.0000000 0.0000000 0.0000000 1.2375067 7 H -0.9960725 0.0819541 0.0000000 -0.0819541 -0.9960725 0.0000000 0.0000000 0.0000000 -1.0619200 8 H -0.9960725 -0.0819541 0.0000000 0.0819541 -0.9960725 0.0000000 0.0000000 0.0000000 -1.0619200 9 H -0.3785404 -0.1174210 0.3956196 -0.1174210 -0.3785404 0.3956196 0.4079719 0.4079719 -0.5373370 10 H -0.3785404 -0.1174210 -0.3956196 -0.1174210 -0.3785404 -0.3956196 -0.4079719 -0.4079719 -0.5373370 11 H -0.3785404 0.1174210 -0.3956196 0.1174210 -0.3785404 0.3956196 -0.4079719 0.4079719 -0.5373370 12 H -0.3785404 0.1174210 0.3956196 0.1174210 -0.3785404 -0.3956196 0.4079719 -0.4079719 -0.5373370 13 H -0.3785404 -0.1174210 0.3956196 -0.1174210 -0.3785404 0.3956196 0.4079719 0.4079719 -0.5373370 14 H -0.3785404 -0.1174210 -0.3956196 -0.1174210 -0.3785404 -0.3956196 -0.4079719 -0.4079719 -0.5373370 15 H -0.3785404 0.1174210 -0.3956196 0.1174210 -0.3785404 0.3956196 -0.4079719 0.4079719 -0.5373370 16 H -0.3785404 0.1174210 0.3956196 0.1174210 -0.3785404 -0.3956196 0.4079719 -0.4079719 -0.5373370 17 Pd -0.7671352 0.5425505 0.0000000 0.5425505 -0.7671352 0.0000000 0.0000000 0.0000000 -0.2331579 18 Pd -0.7671352 -0.5425505 0.0000000 -0.5425505 -0.7671352 0.0000000 0.0000000 0.0000000 -0.2331579 ---------------------------------------------------------------------------- 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: 432/432 Permutation basis: 12204/12204 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 858 Number of blocks in projector: 858 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 268 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 232 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 210 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 148 Use standard eigh solver. Tree of FC basis block matrices: - (858, 841), data: False |-- (148, 143), data: True |-- (210, 205), data: True |-- (232, 227), data: True |-- (268, 266), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.009 Solver_block: 100 / 160 - Time: 1.090 Solver_block: 160 / 160 - Time: 0.674 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.784 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 432/432 Permutation basis: 12204/12204 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 858 Number of blocks in projector: 858 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 268 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 232 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 210 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 148 Use standard eigh solver. Tree of FC basis block matrices: - (858, 841), data: False |-- (148, 143), data: True |-- (210, 205), data: True |-- (232, 227), data: True |-- (268, 266), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) 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 21:07:45]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 21:07:45]------------------------- 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 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/mbm (127) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.593600370000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.593600370000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.915424350000000 Atomic positions (fractional): 1 Rb 0.50000000000000 0.50000000000000 0.00000000000000 85.468 2 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 3 Rb 0.68450355064751 0.18450355064751 0.50000000000000 85.468 4 Rb 0.31549644935249 0.81549644935249 0.50000000000000 85.468 5 Rb 0.81549644935249 0.68450355064751 0.50000000000000 85.468 6 Rb 0.18450355064751 0.31549644935249 0.50000000000000 85.468 7 H 0.50000000000000 0.50000000000000 0.50000000000000 1.008 8 H 0.00000000000000 0.00000000000000 0.50000000000000 1.008 9 H 0.11006819155260 0.61006819155261 0.80609074689393 1.008 10 H 0.88993180844739 0.38993180844740 0.80609074689393 1.008 11 H 0.38993180844740 0.11006819155260 0.80609074689393 1.008 12 H 0.61006819155261 0.88993180844739 0.80609074689393 1.008 13 H 0.88993180844739 0.38993180844740 0.19390925310607 1.008 14 H 0.11006819155260 0.61006819155261 0.19390925310607 1.008 15 H 0.61006819155261 0.88993180844739 0.19390925310607 1.008 16 H 0.38993180844740 0.11006819155260 0.19390925310607 1.008 17 Pd 0.00000000000000 0.50000000000000 0.00000000000000 106.420 18 Pd 0.50000000000000 0.00000000000000 0.00000000000000 106.420 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.187200740000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.187200740000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.830848700000001 Atomic positions (fractional): 1 Rb 0.25000000000000 0.25000000000000 0.00000000000000 85.468 > 1 2 Rb 0.75000000000000 0.25000000000000 0.00000000000000 85.468 > 1 3 Rb 0.25000000000000 0.75000000000000 0.00000000000000 85.468 > 1 4 Rb 0.75000000000000 0.75000000000000 0.00000000000000 85.468 > 1 5 Rb 0.25000000000000 0.25000000000000 0.50000000000000 85.468 > 1 6 Rb 0.75000000000000 0.25000000000000 0.50000000000000 85.468 > 1 7 Rb 0.25000000000000 0.75000000000000 0.50000000000000 85.468 > 1 8 Rb 0.75000000000000 0.75000000000000 0.50000000000000 85.468 > 1 9 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 > 9 10 Rb 0.50000000000000 0.00000000000000 0.00000000000000 85.468 > 9 11 Rb 0.00000000000000 0.50000000000000 0.00000000000000 85.468 > 9 12 Rb 0.50000000000000 0.50000000000000 0.00000000000000 85.468 > 9 13 Rb 0.00000000000000 0.00000000000000 0.50000000000000 85.468 > 9 14 Rb 0.50000000000000 0.00000000000000 0.50000000000000 85.468 > 9 15 Rb 0.00000000000000 0.50000000000000 0.50000000000000 85.468 > 9 16 Rb 0.50000000000000 0.50000000000000 0.50000000000000 85.468 > 9 17 Rb 0.34225177532376 0.09225177532376 0.25000000000000 85.468 > 17 18 Rb 0.84225177532376 0.09225177532376 0.25000000000000 85.468 > 17 19 Rb 0.34225177532376 0.59225177532376 0.25000000000000 85.468 > 17 20 Rb 0.84225177532376 0.59225177532376 0.25000000000000 85.468 > 17 21 Rb 0.34225177532376 0.09225177532376 0.75000000000000 85.468 > 17 22 Rb 0.84225177532376 0.09225177532376 0.75000000000000 85.468 > 17 23 Rb 0.34225177532376 0.59225177532376 0.75000000000000 85.468 > 17 24 Rb 0.84225177532376 0.59225177532376 0.75000000000000 85.468 > 17 25 Rb 0.15774822467624 0.40774822467624 0.25000000000000 85.468 > 25 26 Rb 0.65774822467624 0.40774822467624 0.25000000000000 85.468 > 25 27 Rb 0.15774822467624 0.90774822467624 0.25000000000000 85.468 > 25 28 Rb 0.65774822467624 0.90774822467624 0.25000000000000 85.468 > 25 29 Rb 0.15774822467624 0.40774822467624 0.75000000000000 85.468 > 25 30 Rb 0.65774822467624 0.40774822467624 0.75000000000000 85.468 > 25 31 Rb 0.15774822467624 0.90774822467624 0.75000000000000 85.468 > 25 32 Rb 0.65774822467624 0.90774822467624 0.75000000000000 85.468 > 25 33 Rb 0.40774822467624 0.34225177532376 0.25000000000000 85.468 > 33 34 Rb 0.90774822467624 0.34225177532376 0.25000000000000 85.468 > 33 35 Rb 0.40774822467624 0.84225177532376 0.25000000000000 85.468 > 33 36 Rb 0.90774822467624 0.84225177532376 0.25000000000000 85.468 > 33 37 Rb 0.40774822467624 0.34225177532376 0.75000000000000 85.468 > 33 38 Rb 0.90774822467624 0.34225177532376 0.75000000000000 85.468 > 33 39 Rb 0.40774822467624 0.84225177532376 0.75000000000000 85.468 > 33 40 Rb 0.90774822467624 0.84225177532376 0.75000000000000 85.468 > 33 41 Rb 0.09225177532376 0.15774822467624 0.25000000000000 85.468 > 41 42 Rb 0.59225177532376 0.15774822467624 0.25000000000000 85.468 > 41 43 Rb 0.09225177532376 0.65774822467624 0.25000000000000 85.468 > 41 44 Rb 0.59225177532376 0.65774822467624 0.25000000000000 85.468 > 41 45 Rb 0.09225177532376 0.15774822467624 0.75000000000000 85.468 > 41 46 Rb 0.59225177532376 0.15774822467624 0.75000000000000 85.468 > 41 47 Rb 0.09225177532376 0.65774822467624 0.75000000000000 85.468 > 41 48 Rb 0.59225177532376 0.65774822467624 0.75000000000000 85.468 > 41 49 H 0.25000000000000 0.25000000000000 0.25000000000000 1.008 > 49 50 H 0.75000000000000 0.25000000000000 0.25000000000000 1.008 > 49 51 H 0.25000000000000 0.75000000000000 0.25000000000000 1.008 > 49 52 H 0.75000000000000 0.75000000000000 0.25000000000000 1.008 > 49 53 H 0.25000000000000 0.25000000000000 0.75000000000000 1.008 > 49 54 H 0.75000000000000 0.25000000000000 0.75000000000000 1.008 > 49 55 H 0.25000000000000 0.75000000000000 0.75000000000000 1.008 > 49 56 H 0.75000000000000 0.75000000000000 0.75000000000000 1.008 > 49 57 H 0.00000000000000 0.00000000000000 0.25000000000000 1.008 > 57 58 H 0.50000000000000 0.00000000000000 0.25000000000000 1.008 > 57 59 H 0.00000000000000 0.50000000000000 0.25000000000000 1.008 > 57 60 H 0.50000000000000 0.50000000000000 0.25000000000000 1.008 > 57 61 H 0.00000000000000 0.00000000000000 0.75000000000000 1.008 > 57 62 H 0.50000000000000 0.00000000000000 0.75000000000000 1.008 > 57 63 H 0.00000000000000 0.50000000000000 0.75000000000000 1.008 > 57 64 H 0.50000000000000 0.50000000000000 0.75000000000000 1.008 > 57 65 H 0.05503409577630 0.30503409577630 0.40304537344696 1.008 > 65 66 H 0.55503409577630 0.30503409577630 0.40304537344696 1.008 > 65 67 H 0.05503409577630 0.80503409577630 0.40304537344696 1.008 > 65 68 H 0.55503409577630 0.80503409577630 0.40304537344696 1.008 > 65 69 H 0.05503409577630 0.30503409577630 0.90304537344696 1.008 > 65 70 H 0.55503409577630 0.30503409577630 0.90304537344696 1.008 > 65 71 H 0.05503409577630 0.80503409577630 0.90304537344696 1.008 > 65 72 H 0.55503409577630 0.80503409577630 0.90304537344696 1.008 > 65 73 H 0.44496590422370 0.19496590422370 0.40304537344696 1.008 > 73 74 H 0.94496590422370 0.19496590422370 0.40304537344696 1.008 > 73 75 H 0.44496590422370 0.69496590422370 0.40304537344696 1.008 > 73 76 H 0.94496590422370 0.69496590422370 0.40304537344696 1.008 > 73 77 H 0.44496590422370 0.19496590422370 0.90304537344696 1.008 > 73 78 H 0.94496590422370 0.19496590422370 0.90304537344696 1.008 > 73 79 H 0.44496590422370 0.69496590422370 0.90304537344696 1.008 > 73 80 H 0.94496590422370 0.69496590422370 0.90304537344696 1.008 > 73 81 H 0.19496590422370 0.05503409577630 0.40304537344696 1.008 > 81 82 H 0.69496590422370 0.05503409577630 0.40304537344696 1.008 > 81 83 H 0.19496590422370 0.55503409577630 0.40304537344696 1.008 > 81 84 H 0.69496590422370 0.55503409577630 0.40304537344696 1.008 > 81 85 H 0.19496590422370 0.05503409577630 0.90304537344696 1.008 > 81 86 H 0.69496590422370 0.05503409577630 0.90304537344696 1.008 > 81 87 H 0.19496590422370 0.55503409577630 0.90304537344696 1.008 > 81 88 H 0.69496590422370 0.55503409577630 0.90304537344696 1.008 > 81 89 H 0.30503409577630 0.44496590422370 0.40304537344696 1.008 > 89 90 H 0.80503409577630 0.44496590422370 0.40304537344696 1.008 > 89 91 H 0.30503409577630 0.94496590422370 0.40304537344696 1.008 > 89 92 H 0.80503409577630 0.94496590422370 0.40304537344696 1.008 > 89 93 H 0.30503409577630 0.44496590422370 0.90304537344696 1.008 > 89 94 H 0.80503409577630 0.44496590422370 0.90304537344696 1.008 > 89 95 H 0.30503409577630 0.94496590422370 0.90304537344696 1.008 > 89 96 H 0.80503409577630 0.94496590422370 0.90304537344696 1.008 > 89 97 H 0.44496590422370 0.19496590422370 0.09695462655304 1.008 > 97 98 H 0.94496590422370 0.19496590422370 0.09695462655304 1.008 > 97 99 H 0.44496590422370 0.69496590422370 0.09695462655304 1.008 > 97 100 H 0.94496590422370 0.69496590422370 0.09695462655304 1.008 > 97 101 H 0.44496590422370 0.19496590422370 0.59695462655304 1.008 > 97 102 H 0.94496590422370 0.19496590422370 0.59695462655304 1.008 > 97 103 H 0.44496590422370 0.69496590422370 0.59695462655304 1.008 > 97 104 H 0.94496590422370 0.69496590422370 0.59695462655304 1.008 > 97 105 H 0.05503409577630 0.30503409577630 0.09695462655304 1.008 > 105 106 H 0.55503409577630 0.30503409577630 0.09695462655304 1.008 > 105 107 H 0.05503409577630 0.80503409577630 0.09695462655304 1.008 > 105 108 H 0.55503409577630 0.80503409577630 0.09695462655304 1.008 > 105 109 H 0.05503409577630 0.30503409577630 0.59695462655304 1.008 > 105 110 H 0.55503409577630 0.30503409577630 0.59695462655304 1.008 > 105 111 H 0.05503409577630 0.80503409577630 0.59695462655304 1.008 > 105 112 H 0.55503409577630 0.80503409577630 0.59695462655304 1.008 > 105 113 H 0.30503409577630 0.44496590422370 0.09695462655304 1.008 > 113 114 H 0.80503409577630 0.44496590422370 0.09695462655304 1.008 > 113 115 H 0.30503409577630 0.94496590422370 0.09695462655304 1.008 > 113 116 H 0.80503409577630 0.94496590422370 0.09695462655304 1.008 > 113 117 H 0.30503409577630 0.44496590422370 0.59695462655304 1.008 > 113 118 H 0.80503409577630 0.44496590422370 0.59695462655304 1.008 > 113 119 H 0.30503409577630 0.94496590422370 0.59695462655304 1.008 > 113 120 H 0.80503409577630 0.94496590422370 0.59695462655304 1.008 > 113 121 H 0.19496590422370 0.05503409577630 0.09695462655304 1.008 > 121 122 H 0.69496590422370 0.05503409577630 0.09695462655304 1.008 > 121 123 H 0.19496590422370 0.55503409577630 0.09695462655304 1.008 > 121 124 H 0.69496590422370 0.55503409577630 0.09695462655304 1.008 > 121 125 H 0.19496590422370 0.05503409577630 0.59695462655304 1.008 > 121 126 H 0.69496590422370 0.05503409577630 0.59695462655304 1.008 > 121 127 H 0.19496590422370 0.55503409577630 0.59695462655304 1.008 > 121 128 H 0.69496590422370 0.55503409577630 0.59695462655304 1.008 > 121 129 Pd 0.00000000000000 0.25000000000000 0.00000000000000 106.420 > 129 130 Pd 0.50000000000000 0.25000000000000 0.00000000000000 106.420 > 129 131 Pd 0.00000000000000 0.75000000000000 0.00000000000000 106.420 > 129 132 Pd 0.50000000000000 0.75000000000000 0.00000000000000 106.420 > 129 133 Pd 0.00000000000000 0.25000000000000 0.50000000000000 106.420 > 129 134 Pd 0.50000000000000 0.25000000000000 0.50000000000000 106.420 > 129 135 Pd 0.00000000000000 0.75000000000000 0.50000000000000 106.420 > 129 136 Pd 0.50000000000000 0.75000000000000 0.50000000000000 106.420 > 129 137 Pd 0.25000000000000 0.00000000000000 0.00000000000000 106.420 > 137 138 Pd 0.75000000000000 0.00000000000000 0.00000000000000 106.420 > 137 139 Pd 0.25000000000000 0.50000000000000 0.00000000000000 106.420 > 137 140 Pd 0.75000000000000 0.50000000000000 0.00000000000000 106.420 > 137 141 Pd 0.25000000000000 0.00000000000000 0.50000000000000 106.420 > 137 142 Pd 0.75000000000000 0.00000000000000 0.50000000000000 106.420 > 137 143 Pd 0.25000000000000 0.50000000000000 0.50000000000000 106.420 > 137 144 Pd 0.75000000000000 0.50000000000000 0.50000000000000 106.420 > 137 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.3163622 0.0000000 0.0000000 0.0000000 3.3163622 0.0000000 0.0000000 0.0000000 3.4764121 -------------------------- Born effective charges -------------------------- 1 Rb 1.2556780 -0.0293356 0.0000000 0.0293356 1.2556780 0.0000000 0.0000000 0.0000000 0.9694125 2 Rb 1.2556780 0.0293356 0.0000000 -0.0293356 1.2556780 0.0000000 0.0000000 0.0000000 0.9694125 3 Rb 1.0108456 0.1377002 0.0000000 0.1377002 1.0108456 0.0000000 0.0000000 0.0000000 1.2375067 4 Rb 1.0108456 0.1377002 0.0000000 0.1377002 1.0108456 0.0000000 0.0000000 0.0000000 1.2375067 5 Rb 1.0108456 -0.1377002 0.0000000 -0.1377002 1.0108456 0.0000000 0.0000000 0.0000000 1.2375067 6 Rb 1.0108456 -0.1377002 0.0000000 -0.1377002 1.0108456 0.0000000 0.0000000 0.0000000 1.2375067 7 H -0.9960725 0.0819541 0.0000000 -0.0819541 -0.9960725 0.0000000 0.0000000 0.0000000 -1.0619200 8 H -0.9960725 -0.0819541 0.0000000 0.0819541 -0.9960725 0.0000000 0.0000000 0.0000000 -1.0619200 9 H -0.3785404 -0.1174210 0.3956196 -0.1174210 -0.3785404 0.3956196 0.4079719 0.4079719 -0.5373370 10 H -0.3785404 -0.1174210 -0.3956196 -0.1174210 -0.3785404 -0.3956196 -0.4079719 -0.4079719 -0.5373370 11 H -0.3785404 0.1174210 -0.3956196 0.1174210 -0.3785404 0.3956196 -0.4079719 0.4079719 -0.5373370 12 H -0.3785404 0.1174210 0.3956196 0.1174210 -0.3785404 -0.3956196 0.4079719 -0.4079719 -0.5373370 13 H -0.3785404 -0.1174210 0.3956196 -0.1174210 -0.3785404 0.3956196 0.4079719 0.4079719 -0.5373370 14 H -0.3785404 -0.1174210 -0.3956196 -0.1174210 -0.3785404 -0.3956196 -0.4079719 -0.4079719 -0.5373370 15 H -0.3785404 0.1174210 -0.3956196 0.1174210 -0.3785404 0.3956196 -0.4079719 0.4079719 -0.5373370 16 H -0.3785404 0.1174210 0.3956196 0.1174210 -0.3785404 -0.3956196 0.4079719 -0.4079719 -0.5373370 17 Pd -0.7671352 0.5425505 0.0000000 0.5425505 -0.7671352 0.0000000 0.0000000 0.0000000 -0.2331579 18 Pd -0.7671352 -0.5425505 0.0000000 -0.5425505 -0.7671352 0.0000000 0.0000000 0.0000000 -0.2331579 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 129, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000003 (yzz) -0.00000003 (yzz) -0.00000003 (yzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zy) -0.00000000 (zy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 21:08:00]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 21:08:01]------------------------- 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 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/mbm (127) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.593600370000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.593600370000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.915424350000000 Atomic positions (fractional): 1 Rb 0.50000000000000 0.50000000000000 0.00000000000000 85.468 2 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 3 Rb 0.68450355064751 0.18450355064751 0.50000000000000 85.468 4 Rb 0.31549644935249 0.81549644935249 0.50000000000000 85.468 5 Rb 0.81549644935249 0.68450355064751 0.50000000000000 85.468 6 Rb 0.18450355064751 0.31549644935249 0.50000000000000 85.468 7 H 0.50000000000000 0.50000000000000 0.50000000000000 1.008 8 H 0.00000000000000 0.00000000000000 0.50000000000000 1.008 9 H 0.11006819155260 0.61006819155261 0.80609074689393 1.008 10 H 0.88993180844739 0.38993180844740 0.80609074689393 1.008 11 H 0.38993180844740 0.11006819155260 0.80609074689393 1.008 12 H 0.61006819155261 0.88993180844739 0.80609074689393 1.008 13 H 0.88993180844739 0.38993180844740 0.19390925310607 1.008 14 H 0.11006819155260 0.61006819155261 0.19390925310607 1.008 15 H 0.61006819155261 0.88993180844739 0.19390925310607 1.008 16 H 0.38993180844740 0.11006819155260 0.19390925310607 1.008 17 Pd 0.00000000000000 0.50000000000000 0.00000000000000 106.420 18 Pd 0.50000000000000 0.00000000000000 0.00000000000000 106.420 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.187200740000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.187200740000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.830848700000001 Atomic positions (fractional): 1 Rb 0.25000000000000 0.25000000000000 0.00000000000000 85.468 > 1 2 Rb 0.75000000000000 0.25000000000000 0.00000000000000 85.468 > 1 3 Rb 0.25000000000000 0.75000000000000 0.00000000000000 85.468 > 1 4 Rb 0.75000000000000 0.75000000000000 0.00000000000000 85.468 > 1 5 Rb 0.25000000000000 0.25000000000000 0.50000000000000 85.468 > 1 6 Rb 0.75000000000000 0.25000000000000 0.50000000000000 85.468 > 1 7 Rb 0.25000000000000 0.75000000000000 0.50000000000000 85.468 > 1 8 Rb 0.75000000000000 0.75000000000000 0.50000000000000 85.468 > 1 9 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 > 9 10 Rb 0.50000000000000 0.00000000000000 0.00000000000000 85.468 > 9 11 Rb 0.00000000000000 0.50000000000000 0.00000000000000 85.468 > 9 12 Rb 0.50000000000000 0.50000000000000 0.00000000000000 85.468 > 9 13 Rb 0.00000000000000 0.00000000000000 0.50000000000000 85.468 > 9 14 Rb 0.50000000000000 0.00000000000000 0.50000000000000 85.468 > 9 15 Rb 0.00000000000000 0.50000000000000 0.50000000000000 85.468 > 9 16 Rb 0.50000000000000 0.50000000000000 0.50000000000000 85.468 > 9 17 Rb 0.34225177532376 0.09225177532376 0.25000000000000 85.468 > 17 18 Rb 0.84225177532376 0.09225177532376 0.25000000000000 85.468 > 17 19 Rb 0.34225177532376 0.59225177532376 0.25000000000000 85.468 > 17 20 Rb 0.84225177532376 0.59225177532376 0.25000000000000 85.468 > 17 21 Rb 0.34225177532376 0.09225177532376 0.75000000000000 85.468 > 17 22 Rb 0.84225177532376 0.09225177532376 0.75000000000000 85.468 > 17 23 Rb 0.34225177532376 0.59225177532376 0.75000000000000 85.468 > 17 24 Rb 0.84225177532376 0.59225177532376 0.75000000000000 85.468 > 17 25 Rb 0.15774822467624 0.40774822467624 0.25000000000000 85.468 > 25 26 Rb 0.65774822467624 0.40774822467624 0.25000000000000 85.468 > 25 27 Rb 0.15774822467624 0.90774822467624 0.25000000000000 85.468 > 25 28 Rb 0.65774822467624 0.90774822467624 0.25000000000000 85.468 > 25 29 Rb 0.15774822467624 0.40774822467624 0.75000000000000 85.468 > 25 30 Rb 0.65774822467624 0.40774822467624 0.75000000000000 85.468 > 25 31 Rb 0.15774822467624 0.90774822467624 0.75000000000000 85.468 > 25 32 Rb 0.65774822467624 0.90774822467624 0.75000000000000 85.468 > 25 33 Rb 0.40774822467624 0.34225177532376 0.25000000000000 85.468 > 33 34 Rb 0.90774822467624 0.34225177532376 0.25000000000000 85.468 > 33 35 Rb 0.40774822467624 0.84225177532376 0.25000000000000 85.468 > 33 36 Rb 0.90774822467624 0.84225177532376 0.25000000000000 85.468 > 33 37 Rb 0.40774822467624 0.34225177532376 0.75000000000000 85.468 > 33 38 Rb 0.90774822467624 0.34225177532376 0.75000000000000 85.468 > 33 39 Rb 0.40774822467624 0.84225177532376 0.75000000000000 85.468 > 33 40 Rb 0.90774822467624 0.84225177532376 0.75000000000000 85.468 > 33 41 Rb 0.09225177532376 0.15774822467624 0.25000000000000 85.468 > 41 42 Rb 0.59225177532376 0.15774822467624 0.25000000000000 85.468 > 41 43 Rb 0.09225177532376 0.65774822467624 0.25000000000000 85.468 > 41 44 Rb 0.59225177532376 0.65774822467624 0.25000000000000 85.468 > 41 45 Rb 0.09225177532376 0.15774822467624 0.75000000000000 85.468 > 41 46 Rb 0.59225177532376 0.15774822467624 0.75000000000000 85.468 > 41 47 Rb 0.09225177532376 0.65774822467624 0.75000000000000 85.468 > 41 48 Rb 0.59225177532376 0.65774822467624 0.75000000000000 85.468 > 41 49 H 0.25000000000000 0.25000000000000 0.25000000000000 1.008 > 49 50 H 0.75000000000000 0.25000000000000 0.25000000000000 1.008 > 49 51 H 0.25000000000000 0.75000000000000 0.25000000000000 1.008 > 49 52 H 0.75000000000000 0.75000000000000 0.25000000000000 1.008 > 49 53 H 0.25000000000000 0.25000000000000 0.75000000000000 1.008 > 49 54 H 0.75000000000000 0.25000000000000 0.75000000000000 1.008 > 49 55 H 0.25000000000000 0.75000000000000 0.75000000000000 1.008 > 49 56 H 0.75000000000000 0.75000000000000 0.75000000000000 1.008 > 49 57 H 0.00000000000000 0.00000000000000 0.25000000000000 1.008 > 57 58 H 0.50000000000000 0.00000000000000 0.25000000000000 1.008 > 57 59 H 0.00000000000000 0.50000000000000 0.25000000000000 1.008 > 57 60 H 0.50000000000000 0.50000000000000 0.25000000000000 1.008 > 57 61 H 0.00000000000000 0.00000000000000 0.75000000000000 1.008 > 57 62 H 0.50000000000000 0.00000000000000 0.75000000000000 1.008 > 57 63 H 0.00000000000000 0.50000000000000 0.75000000000000 1.008 > 57 64 H 0.50000000000000 0.50000000000000 0.75000000000000 1.008 > 57 65 H 0.05503409577630 0.30503409577630 0.40304537344696 1.008 > 65 66 H 0.55503409577630 0.30503409577630 0.40304537344696 1.008 > 65 67 H 0.05503409577630 0.80503409577630 0.40304537344696 1.008 > 65 68 H 0.55503409577630 0.80503409577630 0.40304537344696 1.008 > 65 69 H 0.05503409577630 0.30503409577630 0.90304537344696 1.008 > 65 70 H 0.55503409577630 0.30503409577630 0.90304537344696 1.008 > 65 71 H 0.05503409577630 0.80503409577630 0.90304537344696 1.008 > 65 72 H 0.55503409577630 0.80503409577630 0.90304537344696 1.008 > 65 73 H 0.44496590422370 0.19496590422370 0.40304537344696 1.008 > 73 74 H 0.94496590422370 0.19496590422370 0.40304537344696 1.008 > 73 75 H 0.44496590422370 0.69496590422370 0.40304537344696 1.008 > 73 76 H 0.94496590422370 0.69496590422370 0.40304537344696 1.008 > 73 77 H 0.44496590422370 0.19496590422370 0.90304537344696 1.008 > 73 78 H 0.94496590422370 0.19496590422370 0.90304537344696 1.008 > 73 79 H 0.44496590422370 0.69496590422370 0.90304537344696 1.008 > 73 80 H 0.94496590422370 0.69496590422370 0.90304537344696 1.008 > 73 81 H 0.19496590422370 0.05503409577630 0.40304537344696 1.008 > 81 82 H 0.69496590422370 0.05503409577630 0.40304537344696 1.008 > 81 83 H 0.19496590422370 0.55503409577630 0.40304537344696 1.008 > 81 84 H 0.69496590422370 0.55503409577630 0.40304537344696 1.008 > 81 85 H 0.19496590422370 0.05503409577630 0.90304537344696 1.008 > 81 86 H 0.69496590422370 0.05503409577630 0.90304537344696 1.008 > 81 87 H 0.19496590422370 0.55503409577630 0.90304537344696 1.008 > 81 88 H 0.69496590422370 0.55503409577630 0.90304537344696 1.008 > 81 89 H 0.30503409577630 0.44496590422370 0.40304537344696 1.008 > 89 90 H 0.80503409577630 0.44496590422370 0.40304537344696 1.008 > 89 91 H 0.30503409577630 0.94496590422370 0.40304537344696 1.008 > 89 92 H 0.80503409577630 0.94496590422370 0.40304537344696 1.008 > 89 93 H 0.30503409577630 0.44496590422370 0.90304537344696 1.008 > 89 94 H 0.80503409577630 0.44496590422370 0.90304537344696 1.008 > 89 95 H 0.30503409577630 0.94496590422370 0.90304537344696 1.008 > 89 96 H 0.80503409577630 0.94496590422370 0.90304537344696 1.008 > 89 97 H 0.44496590422370 0.19496590422370 0.09695462655304 1.008 > 97 98 H 0.94496590422370 0.19496590422370 0.09695462655304 1.008 > 97 99 H 0.44496590422370 0.69496590422370 0.09695462655304 1.008 > 97 100 H 0.94496590422370 0.69496590422370 0.09695462655304 1.008 > 97 101 H 0.44496590422370 0.19496590422370 0.59695462655304 1.008 > 97 102 H 0.94496590422370 0.19496590422370 0.59695462655304 1.008 > 97 103 H 0.44496590422370 0.69496590422370 0.59695462655304 1.008 > 97 104 H 0.94496590422370 0.69496590422370 0.59695462655304 1.008 > 97 105 H 0.05503409577630 0.30503409577630 0.09695462655304 1.008 > 105 106 H 0.55503409577630 0.30503409577630 0.09695462655304 1.008 > 105 107 H 0.05503409577630 0.80503409577630 0.09695462655304 1.008 > 105 108 H 0.55503409577630 0.80503409577630 0.09695462655304 1.008 > 105 109 H 0.05503409577630 0.30503409577630 0.59695462655304 1.008 > 105 110 H 0.55503409577630 0.30503409577630 0.59695462655304 1.008 > 105 111 H 0.05503409577630 0.80503409577630 0.59695462655304 1.008 > 105 112 H 0.55503409577630 0.80503409577630 0.59695462655304 1.008 > 105 113 H 0.30503409577630 0.44496590422370 0.09695462655304 1.008 > 113 114 H 0.80503409577630 0.44496590422370 0.09695462655304 1.008 > 113 115 H 0.30503409577630 0.94496590422370 0.09695462655304 1.008 > 113 116 H 0.80503409577630 0.94496590422370 0.09695462655304 1.008 > 113 117 H 0.30503409577630 0.44496590422370 0.59695462655304 1.008 > 113 118 H 0.80503409577630 0.44496590422370 0.59695462655304 1.008 > 113 119 H 0.30503409577630 0.94496590422370 0.59695462655304 1.008 > 113 120 H 0.80503409577630 0.94496590422370 0.59695462655304 1.008 > 113 121 H 0.19496590422370 0.05503409577630 0.09695462655304 1.008 > 121 122 H 0.69496590422370 0.05503409577630 0.09695462655304 1.008 > 121 123 H 0.19496590422370 0.55503409577630 0.09695462655304 1.008 > 121 124 H 0.69496590422370 0.55503409577630 0.09695462655304 1.008 > 121 125 H 0.19496590422370 0.05503409577630 0.59695462655304 1.008 > 121 126 H 0.69496590422370 0.05503409577630 0.59695462655304 1.008 > 121 127 H 0.19496590422370 0.55503409577630 0.59695462655304 1.008 > 121 128 H 0.69496590422370 0.55503409577630 0.59695462655304 1.008 > 121 129 Pd 0.00000000000000 0.25000000000000 0.00000000000000 106.420 > 129 130 Pd 0.50000000000000 0.25000000000000 0.00000000000000 106.420 > 129 131 Pd 0.00000000000000 0.75000000000000 0.00000000000000 106.420 > 129 132 Pd 0.50000000000000 0.75000000000000 0.00000000000000 106.420 > 129 133 Pd 0.00000000000000 0.25000000000000 0.50000000000000 106.420 > 129 134 Pd 0.50000000000000 0.25000000000000 0.50000000000000 106.420 > 129 135 Pd 0.00000000000000 0.75000000000000 0.50000000000000 106.420 > 129 136 Pd 0.50000000000000 0.75000000000000 0.50000000000000 106.420 > 129 137 Pd 0.25000000000000 0.00000000000000 0.00000000000000 106.420 > 137 138 Pd 0.75000000000000 0.00000000000000 0.00000000000000 106.420 > 137 139 Pd 0.25000000000000 0.50000000000000 0.00000000000000 106.420 > 137 140 Pd 0.75000000000000 0.50000000000000 0.00000000000000 106.420 > 137 141 Pd 0.25000000000000 0.00000000000000 0.50000000000000 106.420 > 137 142 Pd 0.75000000000000 0.00000000000000 0.50000000000000 106.420 > 137 143 Pd 0.25000000000000 0.50000000000000 0.50000000000000 106.420 > 137 144 Pd 0.75000000000000 0.50000000000000 0.50000000000000 106.420 > 137 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.3163622 0.0000000 0.0000000 0.0000000 3.3163622 0.0000000 0.0000000 0.0000000 3.4764121 -------------------------- Born effective charges -------------------------- 1 Rb 1.2556780 -0.0293356 0.0000000 0.0293356 1.2556780 0.0000000 0.0000000 0.0000000 0.9694125 2 Rb 1.2556780 0.0293356 0.0000000 -0.0293356 1.2556780 0.0000000 0.0000000 0.0000000 0.9694125 3 Rb 1.0108456 0.1377002 0.0000000 0.1377002 1.0108456 0.0000000 0.0000000 0.0000000 1.2375067 4 Rb 1.0108456 0.1377002 0.0000000 0.1377002 1.0108456 0.0000000 0.0000000 0.0000000 1.2375067 5 Rb 1.0108456 -0.1377002 0.0000000 -0.1377002 1.0108456 0.0000000 0.0000000 0.0000000 1.2375067 6 Rb 1.0108456 -0.1377002 0.0000000 -0.1377002 1.0108456 0.0000000 0.0000000 0.0000000 1.2375067 7 H -0.9960725 0.0819541 0.0000000 -0.0819541 -0.9960725 0.0000000 0.0000000 0.0000000 -1.0619200 8 H -0.9960725 -0.0819541 0.0000000 0.0819541 -0.9960725 0.0000000 0.0000000 0.0000000 -1.0619200 9 H -0.3785404 -0.1174210 0.3956196 -0.1174210 -0.3785404 0.3956196 0.4079719 0.4079719 -0.5373370 10 H -0.3785404 -0.1174210 -0.3956196 -0.1174210 -0.3785404 -0.3956196 -0.4079719 -0.4079719 -0.5373370 11 H -0.3785404 0.1174210 -0.3956196 0.1174210 -0.3785404 0.3956196 -0.4079719 0.4079719 -0.5373370 12 H -0.3785404 0.1174210 0.3956196 0.1174210 -0.3785404 -0.3956196 0.4079719 -0.4079719 -0.5373370 13 H -0.3785404 -0.1174210 0.3956196 -0.1174210 -0.3785404 0.3956196 0.4079719 0.4079719 -0.5373370 14 H -0.3785404 -0.1174210 -0.3956196 -0.1174210 -0.3785404 -0.3956196 -0.4079719 -0.4079719 -0.5373370 15 H -0.3785404 0.1174210 -0.3956196 0.1174210 -0.3785404 0.3956196 -0.4079719 0.4079719 -0.5373370 16 H -0.3785404 0.1174210 0.3956196 0.1174210 -0.3785404 -0.3956196 0.4079719 -0.4079719 -0.5373370 17 Pd -0.7671352 0.5425505 0.0000000 0.5425505 -0.7671352 0.0000000 0.0000000 0.0000000 -0.2331579 18 Pd -0.7671352 -0.5425505 0.0000000 -0.5425505 -0.7671352 0.0000000 0.0000000 0.0000000 -0.2331579 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000003 (yzz) -0.00000003 (yzz) -0.00000003 (yzz) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 7 8 ] 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: 0.59, Number of G-points: 323, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/50) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 50 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 1.298 ( 0.000 0.000 0.000) 0.000 1.298 ( 0.000 0.000 0.000) 0.000 1.456 ( 0.000 0.000 0.000) 0.000 1.456 ( 0.000 0.000 0.000) 0.000 1.499 ( 0.000 0.000 0.000) 0.000 1.551 ( 0.000 0.000 0.000) 0.000 1.551 ( 0.000 0.000 0.000) 0.000 2.119 ( 0.000 0.000 0.000) 0.000 2.132 ( 0.000 0.000 0.000) 0.000 2.132 ( 0.000 0.000 0.000) 0.000 2.287 ( 0.000 0.000 0.000) 0.000 2.308 ( 0.000 0.000 0.000) 0.000 2.346 ( 0.000 0.000 0.000) 0.000 2.458 ( 0.000 0.000 0.000) 0.000 2.458 ( 0.000 0.000 0.000) 0.000 2.721 ( 0.000 0.000 0.000) 0.000 3.004 ( 0.000 0.000 0.000) 0.000 3.004 ( 0.000 0.000 0.000) 0.000 3.026 ( 0.000 0.000 0.000) 0.000 3.116 ( 0.000 0.000 0.000) 0.000 3.141 ( 0.000 0.000 0.000) 0.000 8.743 ( 0.000 0.000 0.000) 0.000 8.743 ( 0.000 0.000 0.000) 0.000 9.213 ( 0.000 0.000 0.000) 0.000 9.213 ( 0.000 0.000 0.000) 0.000 10.068 ( 0.000 0.000 0.000) 0.000 10.931 ( 0.000 0.000 0.000) 0.000 13.638 ( 0.000 0.000 0.000) 0.000 14.179 ( 0.000 0.000 0.000) 0.000 20.297 ( 0.000 0.000 0.000) 0.000 20.297 ( 0.000 0.000 0.000) 0.000 20.967 ( 0.000 0.000 0.000) 0.000 20.967 ( 0.000 0.000 0.000) 0.000 21.359 ( 0.000 0.000 0.000) 0.000 21.359 ( 0.000 0.000 0.000) 0.000 21.367 ( 0.000 0.000 0.000) 0.000 21.434 ( 0.000 0.000 0.000) 0.000 21.557 ( 0.000 0.000 0.000) 0.000 21.569 ( 0.000 0.000 0.000) 0.000 21.710 ( 0.000 0.000 0.000) 0.000 21.771 ( 0.000 0.000 0.000) 0.000 22.975 ( 0.000 0.000 0.000) 0.000 22.975 ( 0.000 0.000 0.000) 0.000 47.236 ( 0.000 0.000 0.000) 0.000 47.348 ( 0.000 0.000 0.000) 0.000 47.759 ( 0.000 0.000 0.000) 0.000 47.759 ( 0.000 0.000 0.000) 0.000 56.729 ( 0.000 0.000 0.000) 0.000 56.729 ( 0.000 0.000 0.000) 0.000 57.085 ( 0.000 0.000 0.000) 0.000 57.121 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/50) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.246 ( 13.115 0.000 0.000) 13.115 0.364 ( 19.015 0.000 0.000) 19.015 0.526 ( 27.039 0.000 0.000) 27.039 1.308 ( 0.934 0.000 0.000) 0.934 1.357 ( -0.962 0.000 0.000) 0.962 1.445 ( -7.459 0.000 0.000) 7.459 1.470 ( 1.352 0.000 0.000) 1.352 1.520 ( -0.877 0.000 0.000) 0.877 1.545 ( -0.630 0.000 0.000) 0.630 1.586 ( -1.280 0.000 0.000) 1.280 2.080 ( -8.971 0.000 0.000) 8.971 2.124 ( -1.082 0.000 0.000) 1.082 2.159 ( 3.642 0.000 0.000) 3.642 2.297 ( 0.995 0.000 0.000) 0.995 2.345 ( -0.152 0.000 0.000) 0.152 2.427 ( 6.838 0.000 0.000) 6.838 2.480 ( 2.113 0.000 0.000) 2.113 2.629 ( 5.379 0.000 0.000) 5.379 2.737 ( 1.646 0.000 0.000) 1.646 2.931 ( -6.717 0.000 0.000) 6.717 3.013 ( -1.420 0.000 0.000) 1.420 3.121 ( -0.023 0.000 0.000) 0.023 3.151 ( 0.763 0.000 0.000) 0.763 3.462 ( -2.290 0.000 0.000) 2.290 8.738 ( -0.469 0.000 0.000) 0.469 8.743 ( 0.004 0.000 0.000) 0.004 9.181 ( -3.146 0.000 0.000) 3.146 9.184 ( -2.879 0.000 0.000) 2.879 10.066 ( 0.006 0.000 0.000) 0.006 10.845 ( -8.842 0.000 0.000) 8.842 13.686 ( 4.916 0.000 0.000) 4.916 14.172 ( -0.846 0.000 0.000) 0.846 20.405 ( 10.612 0.000 0.000) 10.612 20.845 ( 0.673 0.000 0.000) 0.673 20.995 ( 3.190 0.000 0.000) 3.190 21.215 ( 0.888 0.000 0.000) 0.888 21.370 ( 0.354 0.000 0.000) 0.354 21.377 ( 1.915 0.000 0.000) 1.915 21.431 ( -0.336 0.000 0.000) 0.336 21.560 ( 0.393 0.000 0.000) 0.393 21.566 ( -0.304 0.000 0.000) 0.304 21.713 ( 0.321 0.000 0.000) 0.321 21.768 ( -0.306 0.000 0.000) 0.306 22.487 ( 0.934 0.000 0.000) 0.934 22.959 ( -1.769 0.000 0.000) 1.769 23.048 ( -9.747 0.000 0.000) 9.747 47.244 ( 0.811 0.000 0.000) 0.811 47.345 ( -0.341 0.000 0.000) 0.341 47.806 ( 4.901 0.000 0.000) 4.901 48.599 ( -4.355 0.000 0.000) 4.355 56.729 ( -0.018 0.000 0.000) 0.018 56.729 ( -0.008 0.000 0.000) 0.008 57.086 ( 0.124 0.000 0.000) 0.124 57.117 ( -0.325 0.000 0.000) 0.325 ======================= Grid point 2 (3/50) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.495 ( 13.328 0.000 0.000) 13.328 0.708 ( 17.345 0.000 0.000) 17.345 0.996 ( 22.091 0.000 0.000) 22.091 1.252 ( -12.176 0.000 0.000) 12.176 1.322 ( -3.036 0.000 0.000) 3.036 1.331 ( 1.411 0.000 0.000) 1.411 1.501 ( 1.629 0.000 0.000) 1.629 1.514 ( -0.088 0.000 0.000) 0.088 1.531 ( -0.765 0.000 0.000) 0.765 1.550 ( -2.597 0.000 0.000) 2.597 1.928 ( -6.350 0.000 0.000) 6.350 2.081 ( -3.792 0.000 0.000) 3.792 2.232 ( 3.619 0.000 0.000) 3.619 2.339 ( -0.538 0.000 0.000) 0.538 2.339 ( 3.582 0.000 0.000) 3.582 2.523 ( 1.996 0.000 0.000) 1.996 2.524 ( 3.627 0.000 0.000) 3.627 2.764 ( 8.240 0.000 0.000) 8.240 2.778 ( -8.955 0.000 0.000) 8.955 2.782 ( 3.006 0.000 0.000) 3.006 2.974 ( -2.671 0.000 0.000) 2.671 3.104 ( -2.148 0.000 0.000) 2.148 3.171 ( 1.846 0.000 0.000) 1.846 3.401 ( -4.102 0.000 0.000) 4.102 8.729 ( -0.431 0.000 0.000) 0.431 8.742 ( -0.210 0.000 0.000) 0.210 9.111 ( -3.769 0.000 0.000) 3.769 9.119 ( -3.582 0.000 0.000) 3.582 10.084 ( 2.518 0.000 0.000) 2.518 10.625 ( -13.562 0.000 0.000) 13.562 13.808 ( 7.536 0.000 0.000) 7.536 14.141 ( -2.579 0.000 0.000) 2.579 20.633 ( 11.439 0.000 0.000) 11.439 20.854 ( 0.103 0.000 0.000) 0.103 21.099 ( 7.679 0.000 0.000) 7.679 21.237 ( 1.271 0.000 0.000) 1.271 21.380 ( 0.637 0.000 0.000) 0.637 21.422 ( -0.615 0.000 0.000) 0.615 21.439 ( 4.997 0.000 0.000) 4.997 21.558 ( -0.579 0.000 0.000) 0.579 21.583 ( 2.994 0.000 0.000) 2.994 21.722 ( 0.574 0.000 0.000) 0.574 21.760 ( -0.556 0.000 0.000) 0.556 22.475 ( -4.983 0.000 0.000) 4.983 22.823 ( -11.022 0.000 0.000) 11.022 22.909 ( -3.509 0.000 0.000) 3.509 47.265 ( 1.338 0.000 0.000) 1.338 47.335 ( -0.752 0.000 0.000) 0.752 47.935 ( 8.590 0.000 0.000) 8.590 48.482 ( -7.892 0.000 0.000) 7.892 56.729 ( -0.018 0.000 0.000) 0.018 56.729 ( -0.016 0.000 0.000) 0.016 57.089 ( 0.210 0.000 0.000) 0.210 57.110 ( -0.472 0.000 0.000) 0.472 ======================= Grid point 3 (4/50) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.749 ( 13.668 0.000 0.000) 13.668 1.006 ( -13.594 0.000 0.000) 13.594 1.007 ( 14.077 0.000 0.000) 14.077 1.220 ( -7.883 0.000 0.000) 7.883 1.310 ( 8.841 0.000 0.000) 8.841 1.356 ( 0.978 0.000 0.000) 0.978 1.506 ( -0.727 0.000 0.000) 0.727 1.514 ( 0.110 0.000 0.000) 0.110 1.518 ( -0.148 0.000 0.000) 0.148 1.519 ( -0.455 0.000 0.000) 0.455 1.878 ( 1.793 0.000 0.000) 1.793 1.977 ( -6.827 0.000 0.000) 6.827 2.288 ( 2.392 0.000 0.000) 2.392 2.322 ( -1.279 0.000 0.000) 1.279 2.430 ( 5.902 0.000 0.000) 5.902 2.529 ( -2.540 0.000 0.000) 2.540 2.574 ( 1.896 0.000 0.000) 1.896 2.626 ( -5.641 0.000 0.000) 5.641 2.846 ( 3.685 0.000 0.000) 3.685 2.915 ( -3.517 0.000 0.000) 3.517 2.915 ( 7.451 0.000 0.000) 7.451 3.035 ( -5.097 0.000 0.000) 5.097 3.228 ( 4.031 0.000 0.000) 4.031 3.314 ( -4.870 0.000 0.000) 4.870 8.726 ( 0.205 0.000 0.000) 0.205 8.735 ( -0.540 0.000 0.000) 0.540 9.059 ( -1.356 0.000 0.000) 1.356 9.064 ( -1.833 0.000 0.000) 1.833 10.177 ( 7.642 0.000 0.000) 7.642 10.371 ( -12.568 0.000 0.000) 12.568 13.952 ( 7.270 0.000 0.000) 7.270 14.070 ( -5.103 0.000 0.000) 5.103 20.785 ( 4.897 0.000 0.000) 4.897 20.842 ( -1.600 0.000 0.000) 1.600 21.224 ( 3.981 0.000 0.000) 3.981 21.254 ( 0.134 0.000 0.000) 0.134 21.394 ( 0.790 0.000 0.000) 0.790 21.409 ( -0.780 0.000 0.000) 0.780 21.520 ( 2.186 0.000 0.000) 2.186 21.544 ( -0.886 0.000 0.000) 0.886 21.734 ( 0.708 0.000 0.000) 0.708 21.748 ( -0.701 0.000 0.000) 0.701 21.778 ( 19.177 0.000 0.000) 19.177 22.197 ( -22.066 0.000 0.000) 22.066 22.757 ( 2.394 0.000 0.000) 2.394 22.831 ( -4.506 0.000 0.000) 4.506 47.291 ( 1.441 0.000 0.000) 1.441 47.316 ( -1.180 0.000 0.000) 1.180 48.117 ( 10.338 0.000 0.000) 10.338 48.311 ( -10.022 0.000 0.000) 10.022 56.728 ( -0.001 0.000 0.000) 0.001 56.729 ( -0.014 0.000 0.000) 0.014 57.094 ( 0.302 0.000 0.000) 0.302 57.101 ( -0.423 0.000 0.000) 0.423 ======================= Grid point 8 (5/50) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.342 ( 8.753 8.753 0.000) 12.379 0.391 ( 9.973 9.973 0.000) 14.103 0.805 ( 20.235 20.235 0.000) 28.617 1.274 ( -1.409 -1.409 0.000) 1.993 1.419 ( -1.572 -1.572 0.000) 2.223 1.420 ( -6.075 -6.075 0.000) 8.592 1.423 ( 2.769 2.769 0.000) 3.915 1.462 ( -1.604 -1.604 0.000) 2.269 1.543 ( -0.719 -0.719 0.000) 1.016 1.594 ( -0.255 -0.255 0.000) 0.361 2.037 ( -5.238 -5.238 0.000) 7.407 2.108 ( -0.611 -0.611 0.000) 0.864 2.194 ( 3.146 3.146 0.000) 4.448 2.346 ( 0.042 0.042 0.000) 0.059 2.347 ( 1.977 1.977 0.000) 2.796 2.416 ( 1.607 1.607 0.000) 2.272 2.443 ( -0.662 -0.662 0.000) 0.936 2.725 ( 7.211 7.211 0.000) 10.199 2.750 ( 1.418 1.418 0.000) 2.005 2.924 ( -3.770 -3.770 0.000) 5.332 3.000 ( -1.322 -1.322 0.000) 1.870 3.098 ( -1.179 -1.179 0.000) 1.667 3.163 ( 1.160 1.160 0.000) 1.641 3.433 ( -2.586 -2.586 0.000) 3.657 8.738 ( -0.222 -0.222 0.000) 0.314 8.739 ( -0.187 -0.187 0.000) 0.265 9.150 ( -3.064 -3.064 0.000) 4.333 9.153 ( -2.947 -2.947 0.000) 4.168 10.040 ( -1.567 -1.567 0.000) 2.216 10.756 ( -8.973 -8.973 0.000) 12.689 13.732 ( 4.599 4.599 0.000) 6.504 14.168 ( -0.570 -0.570 0.000) 0.805 20.356 ( 2.850 2.850 0.000) 4.031 20.892 ( 2.050 2.050 0.000) 2.899 20.931 ( -1.934 -1.934 0.000) 2.735 21.339 ( -1.289 -1.289 0.000) 1.823 21.353 ( 6.438 6.438 0.000) 9.104 21.373 ( 0.316 0.316 0.000) 0.446 21.428 ( -0.307 -0.307 0.000) 0.434 21.562 ( -0.118 -0.118 0.000) 0.167 21.567 ( 0.532 0.532 0.000) 0.753 21.716 ( 0.287 0.287 0.000) 0.405 21.765 ( -0.278 -0.278 0.000) 0.393 22.621 ( 8.081 8.081 0.000) 11.428 22.683 ( -14.381 -14.381 0.000) 20.338 23.216 ( 3.788 3.788 0.000) 5.357 47.251 ( 0.750 0.750 0.000) 1.060 47.342 ( -0.289 -0.289 0.000) 0.409 47.816 ( 2.736 2.736 0.000) 3.870 48.561 ( -4.358 -4.358 0.000) 6.163 56.729 ( -0.026 -0.026 0.000) 0.036 56.729 ( -0.016 -0.016 0.000) 0.022 57.087 ( 0.113 0.113 0.000) 0.160 57.127 ( 0.212 0.212 0.000) 0.300 ======================= Grid point 9 (6/50) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.536 ( 11.455 4.281 0.000) 12.229 0.660 ( 16.094 -0.680 0.000) 16.109 1.179 ( 17.761 14.658 0.000) 23.028 1.239 ( -11.600 -1.781 0.000) 11.736 1.247 ( -1.897 -3.491 0.000) 3.973 1.386 ( -0.705 0.639 0.000) 0.952 1.462 ( 0.499 -4.225 0.000) 4.255 1.484 ( 1.913 0.312 0.000) 1.939 1.522 ( -1.356 -1.394 0.000) 1.945 1.576 ( -1.196 1.715 0.000) 2.091 1.926 ( -4.868 -0.444 0.000) 4.888 2.091 ( -2.083 0.940 0.000) 2.285 2.257 ( 3.219 2.412 0.000) 4.022 2.345 ( -0.221 0.540 0.000) 0.584 2.352 ( 0.755 1.017 0.000) 1.267 2.456 ( 1.345 -3.880 0.000) 4.107 2.495 ( 4.588 -2.150 0.000) 5.067 2.789 ( 2.649 0.826 0.000) 2.775 2.795 ( -8.586 0.666 0.000) 8.612 2.861 ( 6.765 7.068 0.000) 9.784 2.964 ( -2.476 -1.030 0.000) 2.682 3.086 ( -0.549 -3.070 0.000) 3.119 3.182 ( 0.990 2.290 0.000) 2.495 3.372 ( -3.834 -2.659 0.000) 4.666 8.730 ( -0.437 0.063 0.000) 0.441 8.738 ( -0.136 -0.351 0.000) 0.377 9.081 ( -3.753 -2.935 0.000) 4.764 9.088 ( -3.584 -3.048 0.000) 4.704 10.032 ( 1.193 -4.709 0.000) 4.858 10.535 ( -13.590 -9.126 0.000) 16.370 13.845 ( 6.995 3.744 0.000) 7.934 14.144 ( -2.083 0.201 0.000) 2.092 20.517 ( 11.705 -7.216 0.000) 13.751 20.867 ( -2.360 -0.250 0.000) 2.373 20.979 ( 4.822 -4.987 0.000) 6.937 21.292 ( -2.760 -0.857 0.000) 2.890 21.382 ( 0.570 0.210 0.000) 0.607 21.420 ( -0.559 -0.221 0.000) 0.601 21.471 ( 4.749 2.894 0.000) 5.562 21.555 ( -0.515 -0.253 0.000) 0.574 21.601 ( 3.875 1.915 0.000) 4.322 21.724 ( 0.514 0.192 0.000) 0.548 21.758 ( -0.504 -0.198 0.000) 0.542 22.370 ( -17.414 -15.096 0.000) 23.047 22.794 ( 8.634 12.574 0.000) 15.253 23.207 ( -3.617 15.344 0.000) 15.764 47.270 ( 1.230 0.580 0.000) 1.360 47.334 ( -0.655 -0.141 0.000) 0.670 47.916 ( 7.408 -1.027 0.000) 7.479 48.441 ( -8.145 -4.492 0.000) 9.301 56.728 ( -0.025 -0.042 0.000) 0.049 56.729 ( -0.027 -0.035 0.000) 0.044 57.090 ( 0.248 0.135 0.000) 0.283 57.121 ( -0.623 0.775 0.000) 0.995 ======================= Grid point 10 (7/50) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.764 ( 12.600 1.585 0.000) 12.699 0.948 ( 13.845 -3.556 0.000) 14.294 1.005 ( -12.878 -0.220 0.000) 12.880 1.156 ( -7.739 -4.284 0.000) 8.846 1.382 ( 1.969 1.540 0.000) 2.500 1.408 ( 0.823 3.873 0.000) 3.959 1.475 ( 0.942 -3.529 0.000) 3.653 1.497 ( -1.301 -2.451 0.000) 2.774 1.517 ( 4.578 3.790 0.000) 5.943 1.568 ( -0.346 4.451 0.000) 4.464 1.903 ( 3.154 2.906 0.000) 4.289 2.011 ( -6.249 3.705 0.000) 7.264 2.307 ( 2.040 1.795 0.000) 2.717 2.335 ( -0.923 1.171 0.000) 1.491 2.398 ( 3.830 -3.370 0.000) 5.102 2.461 ( -1.612 -5.429 0.000) 5.663 2.566 ( 3.146 -0.223 0.000) 3.154 2.644 ( -6.256 1.733 0.000) 6.492 2.847 ( 3.328 0.102 0.000) 3.330 2.910 ( -3.231 -0.547 0.000) 3.277 2.973 ( 5.193 3.802 0.000) 6.437 3.054 ( -3.152 -0.067 0.000) 3.152 3.220 ( 3.261 0.629 0.000) 3.321 3.294 ( -4.273 -1.397 0.000) 4.496 8.726 ( 0.132 -0.010 0.000) 0.133 8.733 ( -0.438 -0.185 0.000) 0.475 9.029 ( -1.382 -2.946 0.000) 3.254 9.034 ( -1.801 -3.015 0.000) 3.511 10.103 ( 6.687 -7.239 0.000) 9.855 10.284 ( -12.170 -8.717 0.000) 14.970 13.977 ( 6.628 2.570 0.000) 7.108 14.083 ( -4.479 1.314 0.000) 4.668 20.713 ( 7.842 -6.673 0.000) 10.297 20.814 ( -3.592 -3.275 0.000) 4.861 21.100 ( 7.503 -7.696 0.000) 10.748 21.223 ( -5.015 -4.943 0.000) 7.042 21.394 ( 0.711 0.063 0.000) 0.713 21.408 ( -0.706 -0.091 0.000) 0.712 21.524 ( 1.472 0.314 0.000) 1.505 21.544 ( -0.764 -0.107 0.000) 0.772 21.735 ( 0.637 0.060 0.000) 0.640 21.747 ( -0.535 -0.094 0.000) 0.543 21.747 ( 11.735 -2.024 0.000) 11.908 22.032 ( -17.613 -11.989 0.000) 21.306 22.955 ( 8.450 18.811 0.000) 20.622 23.103 ( -6.988 19.885 0.000) 21.077 47.295 ( 1.310 0.340 0.000) 1.353 47.317 ( -1.054 0.082 0.000) 1.057 48.080 ( 9.694 -3.333 0.000) 10.251 48.267 ( -9.924 -4.405 0.000) 10.858 56.728 ( -0.003 -0.053 0.000) 0.054 56.728 ( -0.020 -0.051 0.000) 0.055 57.097 ( 0.466 0.268 0.000) 0.538 57.108 ( -0.694 0.561 0.000) 0.893 ======================= Grid point 16 (8/50) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.648 ( 7.359 7.359 0.000) 10.407 0.738 ( 8.322 8.322 0.000) 11.769 1.159 ( -7.102 -7.102 0.000) 10.044 1.183 ( -3.325 -3.325 0.000) 4.702 1.371 ( -0.990 -0.990 0.000) 1.400 1.400 ( -1.469 -1.469 0.000) 2.077 1.437 ( 6.168 6.168 0.000) 8.722 1.484 ( -2.444 -2.444 0.000) 3.456 1.506 ( 5.015 5.015 0.000) 7.092 1.617 ( 2.752 2.752 0.000) 3.891 1.922 ( 1.059 1.059 0.000) 1.498 2.112 ( 0.934 0.934 0.000) 1.321 2.307 ( 2.563 2.563 0.000) 3.624 2.336 ( -2.256 -2.256 0.000) 3.191 2.356 ( 0.526 0.526 0.000) 0.744 2.434 ( -0.830 -0.830 0.000) 1.173 2.485 ( 2.752 2.752 0.000) 3.892 2.774 ( -3.200 -3.200 0.000) 4.526 2.813 ( 1.664 1.664 0.000) 2.354 2.936 ( -1.891 -1.891 0.000) 2.675 2.960 ( 2.224 2.224 0.000) 3.145 3.015 ( -2.624 -2.624 0.000) 3.711 3.238 ( 2.837 2.837 0.000) 4.012 3.322 ( -2.049 -2.049 0.000) 2.898 8.730 ( -0.204 -0.204 0.000) 0.289 8.731 ( -0.237 -0.237 0.000) 0.335 9.015 ( -3.626 -3.626 0.000) 5.127 9.020 ( -3.667 -3.667 0.000) 5.185 9.949 ( -3.074 -3.074 0.000) 4.347 10.314 ( -13.259 -13.259 0.000) 18.751 13.936 ( 5.523 5.523 0.000) 7.811 14.142 ( -0.706 -0.706 0.000) 0.998 20.478 ( 3.125 3.125 0.000) 4.419 20.818 ( -4.184 -4.184 0.000) 5.917 20.952 ( 1.040 1.040 0.000) 1.471 21.225 ( -5.337 -5.337 0.000) 7.547 21.388 ( 0.384 0.384 0.000) 0.543 21.414 ( -0.399 -0.399 0.000) 0.564 21.511 ( 1.345 1.345 0.000) 1.902 21.549 ( -0.393 -0.393 0.000) 0.556 21.649 ( 3.048 3.048 0.000) 4.311 21.729 ( 0.347 0.347 0.000) 0.491 21.753 ( -0.357 -0.357 0.000) 0.505 22.074 ( -14.540 -14.540 0.000) 20.563 23.077 ( 14.723 14.723 0.000) 20.821 23.407 ( 5.761 5.761 0.000) 8.147 47.285 ( 0.928 0.928 0.000) 1.313 47.329 ( -0.379 -0.379 0.000) 0.537 47.930 ( 2.860 2.860 0.000) 4.045 48.321 ( -7.840 -7.840 0.000) 11.088 56.727 ( -0.046 -0.046 0.000) 0.065 56.728 ( -0.050 -0.050 0.000) 0.071 57.094 ( 0.271 0.271 0.000) 0.383 57.126 ( -0.310 -0.310 0.000) 0.438 ======================= Grid point 17 (9/50) ======================= q-point: ( 0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.807 ( 9.363 2.923 0.000) 9.809 0.927 ( 10.568 1.573 0.000) 10.684 0.991 ( -9.908 -1.504 0.000) 10.022 1.096 ( -6.652 -2.096 0.000) 6.974 1.365 ( 0.687 -2.134 0.000) 2.242 1.402 ( 1.277 -3.561 0.000) 3.784 1.404 ( -3.387 -2.954 0.000) 4.494 1.438 ( -2.316 -3.436 0.000) 4.143 1.638 ( 3.820 5.758 0.000) 6.911 1.660 ( 1.051 4.518 0.000) 4.638 2.005 ( 7.008 8.219 0.000) 10.801 2.105 ( -2.488 5.426 0.000) 5.969 2.318 ( 1.062 -4.523 0.000) 4.646 2.345 ( 1.408 1.993 0.000) 2.440 2.360 ( -0.185 1.335 0.000) 1.348 2.379 ( -4.321 -2.859 0.000) 5.181 2.577 ( 5.705 1.463 0.000) 5.889 2.684 ( -5.622 2.330 0.000) 6.086 2.851 ( 2.283 0.342 0.000) 2.309 2.895 ( -2.372 -0.926 0.000) 2.546 2.964 ( 0.593 -6.148 0.000) 6.177 2.992 ( -1.631 -4.837 0.000) 5.105 3.280 ( 1.649 4.390 0.000) 4.690 3.301 ( -0.690 2.358 0.000) 2.457 8.725 ( -0.038 -0.074 0.000) 0.083 8.728 ( -0.216 -0.290 0.000) 0.362 8.963 ( -1.452 -3.562 0.000) 3.846 8.966 ( -1.707 -3.673 0.000) 4.050 9.947 ( 3.366 -8.053 0.000) 8.728 10.080 ( -10.501 -11.628 0.000) 15.668 14.038 ( 4.868 3.479 0.000) 5.984 14.110 ( -2.758 1.270 0.000) 3.037 20.593 ( 7.709 -4.491 0.000) 8.921 20.725 ( -5.881 -5.574 0.000) 8.103 21.000 ( 4.205 -3.052 0.000) 5.196 21.108 ( -6.679 -6.264 0.000) 9.156 21.396 ( 0.488 0.122 0.000) 0.503 21.405 ( -0.495 -0.158 0.000) 0.519 21.529 ( 0.747 0.232 0.000) 0.782 21.541 ( -0.514 -0.166 0.000) 0.540 21.720 ( 4.796 -0.891 0.000) 4.878 21.736 ( 0.437 0.113 0.000) 0.452 21.745 ( -0.442 -0.138 0.000) 0.463 21.848 ( -9.273 -7.304 0.000) 11.804 23.311 ( 9.694 16.650 0.000) 19.266 23.431 ( -2.853 13.459 0.000) 13.758 47.303 ( 0.942 0.497 0.000) 1.065 47.319 ( -0.698 0.030 0.000) 0.698 48.020 ( 6.508 -2.317 0.000) 6.908 48.164 ( -8.380 -6.031 0.000) 10.325 56.727 ( -0.013 -0.064 0.000) 0.065 56.727 ( -0.030 -0.067 0.000) 0.073 57.102 ( 0.537 0.180 0.000) 0.566 57.114 ( -0.768 0.012 0.000) 0.768 ======================= Grid point 24 (10/50) ======================= q-point: ( 0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.871 ( 3.859 3.859 0.000) 5.457 0.943 ( -3.472 -3.472 0.000) 4.910 0.993 ( 4.502 4.502 0.000) 6.366 1.061 ( -2.322 -2.322 0.000) 3.284 1.327 ( -1.302 -1.302 0.000) 1.841 1.340 ( -2.825 -2.825 0.000) 3.995 1.361 ( -0.528 -0.528 0.000) 0.746 1.381 ( -2.318 -2.318 0.000) 3.278 1.707 ( 1.946 1.946 0.000) 2.752 1.715 ( 1.153 1.153 0.000) 1.631 2.181 ( 8.156 8.156 0.000) 11.534 2.185 ( 2.936 2.936 0.000) 4.152 2.251 ( -1.571 -1.571 0.000) 2.222 2.329 ( -3.938 -3.938 0.000) 5.569 2.374 ( 0.919 0.919 0.000) 1.300 2.378 ( 0.463 0.463 0.000) 0.655 2.636 ( 5.115 5.115 0.000) 7.234 2.719 ( -0.264 -0.264 0.000) 0.374 2.834 ( -4.280 -4.280 0.000) 6.053 2.860 ( 0.714 0.714 0.000) 1.009 2.877 ( -0.984 -0.984 0.000) 1.392 2.880 ( -6.112 -6.112 0.000) 8.644 3.344 ( 1.991 1.991 0.000) 2.815 3.347 ( 1.591 1.591 0.000) 2.249 8.723 ( -0.126 -0.126 0.000) 0.179 8.724 ( -0.122 -0.122 0.000) 0.172 8.912 ( -1.500 -1.500 0.000) 2.122 8.913 ( -1.608 -1.608 0.000) 2.273 9.845 ( -1.794 -1.794 0.000) 2.537 9.895 ( -6.929 -6.929 0.000) 9.800 14.095 ( 2.394 2.394 0.000) 3.385 14.121 ( -0.312 -0.312 0.000) 0.441 20.566 ( 1.332 1.332 0.000) 1.884 20.626 ( -4.601 -4.601 0.000) 6.506 20.974 ( 0.227 0.227 0.000) 0.321 21.011 ( -3.701 -3.701 0.000) 5.234 21.399 ( 0.168 0.168 0.000) 0.237 21.402 ( -0.184 -0.184 0.000) 0.260 21.534 ( 0.243 0.243 0.000) 0.343 21.538 ( -0.176 -0.176 0.000) 0.249 21.716 ( 0.616 0.616 0.000) 0.871 21.739 ( 0.151 0.151 0.000) 0.214 21.742 ( -0.163 -0.163 0.000) 0.230 21.750 ( -3.308 -3.308 0.000) 4.679 23.542 ( 7.538 7.538 0.000) 10.660 23.586 ( 2.917 2.917 0.000) 4.126 47.312 ( 0.411 0.411 0.000) 0.581 47.318 ( -0.176 -0.176 0.000) 0.248 48.007 ( 1.091 1.091 0.000) 1.543 48.061 ( -4.450 -4.450 0.000) 6.293 56.726 ( -0.033 -0.033 0.000) 0.047 56.726 ( -0.025 -0.025 0.000) 0.036 57.105 ( 0.203 0.203 0.000) 0.286 57.110 ( -0.347 -0.347 0.000) 0.491 ======================= Grid point 49 (11/50) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.305 ( -0.000 -0.000 14.054) 14.054 0.305 ( 0.000 0.000 14.054) 14.054 0.695 ( 0.000 0.000 32.080) 32.080 1.173 ( 0.000 0.000 -11.016) 11.016 1.173 ( 0.000 0.000 -11.016) 11.016 1.371 ( 0.000 0.000 -0.430) 0.430 1.371 ( -0.000 -0.000 -0.430) 0.430 1.549 ( 0.000 0.000 4.540) 4.540 1.724 ( -0.000 -0.000 7.809) 7.809 1.724 ( 0.000 0.000 7.809) 7.809 2.103 ( 0.000 0.000 -1.570) 1.570 2.142 ( 0.000 0.000 0.793) 0.793 2.142 ( 0.000 0.000 0.793) 0.793 2.228 ( 0.000 0.000 -4.452) 4.452 2.296 ( 0.000 0.000 0.818) 0.818 2.431 ( 0.000 -0.000 -2.080) 2.080 2.431 ( 0.000 0.000 -2.080) 2.080 2.513 ( -0.000 -0.000 6.744) 6.744 2.643 ( 0.000 0.000 -6.732) 6.732 2.965 ( 0.000 0.000 -3.458) 3.458 2.965 ( 0.000 0.000 -3.458) 3.458 3.158 ( -0.000 -0.000 1.540) 1.540 3.159 ( 0.000 0.000 3.445) 3.445 3.566 ( -0.000 -0.000 -2.942) 2.942 8.759 ( 0.000 0.000 1.412) 1.412 8.759 ( 0.000 0.000 1.412) 1.412 9.260 ( 0.000 0.000 4.202) 4.202 9.260 ( 0.000 0.000 4.202) 4.202 10.047 ( 0.000 0.000 -1.832) 1.832 10.700 ( 0.000 0.000 -17.343) 17.343 14.827 ( -0.000 -0.000 54.188) 54.188 16.733 ( 0.000 0.000 23.300) 23.300 20.329 ( 0.000 0.000 2.927) 2.927 20.329 ( -0.000 -0.000 2.927) 2.927 20.961 ( -0.000 -0.000 -0.693) 0.693 20.961 ( 0.000 -0.000 -0.693) 0.693 21.369 ( 0.000 0.000 0.177) 0.177 21.379 ( 0.000 -0.000 1.804) 1.804 21.379 ( 0.000 0.000 1.804) 1.804 21.449 ( 0.000 0.000 -1.028) 1.028 21.557 ( 0.000 0.000 -0.048) 0.048 21.586 ( -0.000 -0.000 1.446) 1.446 21.713 ( 0.000 0.000 0.255) 0.255 21.766 ( 0.000 0.000 -0.482) 0.482 22.973 ( 0.000 -0.000 -0.150) 0.150 22.973 ( -0.000 -0.000 -0.150) 0.150 47.383 ( 0.000 0.000 3.107) 3.107 47.670 ( 0.000 0.000 -7.854) 7.854 47.670 ( 0.000 0.000 -7.854) 7.854 49.111 ( 0.000 0.000 0.202) 0.202 56.742 ( 0.000 0.000 1.125) 1.125 56.742 ( 0.000 0.000 1.125) 1.125 57.088 ( -0.000 -0.000 0.256) 0.256 57.116 ( -0.000 -0.000 -0.378) 0.378 ======================= Grid point 50 (12/50) ======================= q-point: ( 0.14 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.465 ( 13.691 0.000 8.224) 15.971 0.472 ( 10.617 0.000 11.819) 15.888 0.818 ( 13.703 0.000 23.606) 27.295 1.157 ( -1.917 0.000 -10.644) 10.815 1.183 ( 0.990 0.000 -9.592) 9.643 1.365 ( -0.637 0.000 -0.901) 1.103 1.453 ( 4.804 0.000 -4.822) 6.807 1.554 ( 0.493 0.000 5.333) 5.356 1.694 ( -2.496 0.000 8.531) 8.888 1.708 ( -1.773 0.000 7.446) 7.654 2.031 ( -7.076 0.000 -0.551) 7.097 2.125 ( 0.073 0.000 -0.507) 0.513 2.145 ( 1.995 0.000 -0.765) 2.137 2.277 ( 0.820 0.000 -1.269) 1.511 2.349 ( 2.526 0.000 -0.919) 2.688 2.416 ( 2.274 0.000 -2.011) 3.035 2.453 ( 2.108 0.000 -2.164) 3.021 2.607 ( 7.514 0.000 3.075) 8.119 2.657 ( 1.314 0.000 -6.544) 6.675 2.922 ( -4.143 0.000 -1.725) 4.488 3.002 ( 2.841 0.000 -3.354) 4.396 3.151 ( -0.828 0.000 0.572) 1.006 3.155 ( -0.495 0.000 2.727) 2.772 3.452 ( -9.082 0.000 -1.475) 9.201 8.756 ( -0.356 0.000 1.462) 1.504 8.759 ( -0.017 0.000 1.397) 1.397 9.235 ( -2.447 0.000 4.806) 5.393 9.259 ( -0.913 0.000 5.302) 5.380 10.040 ( -0.439 0.000 -1.849) 1.900 10.635 ( -6.613 0.000 -15.772) 17.102 14.803 ( -2.433 0.000 53.086) 53.142 15.432 ( -65.677 0.000 89.212) 110.780 20.436 ( 10.555 0.000 2.907) 10.948 20.819 ( 7.145 0.000 -2.942) 7.727 20.988 ( 3.174 0.000 -0.770) 3.266 21.124 ( 9.548 0.000 -9.483) 13.457 21.370 ( 0.158 0.000 0.002) 0.158 21.395 ( 1.648 0.000 1.619) 2.310 21.416 ( 0.347 0.000 -0.855) 0.923 21.559 ( 0.342 0.000 -0.086) 0.352 21.582 ( -0.462 0.000 1.323) 1.401 21.713 ( 1.274 0.000 -1.121) 1.696 21.763 ( -0.261 0.000 -0.444) 0.515 21.794 ( 33.416 0.000 -27.680) 43.391 22.900 ( -8.385 0.000 -2.572) 8.770 22.947 ( -2.825 0.000 -1.045) 3.012 47.386 ( 0.351 0.000 3.638) 3.655 47.586 ( -6.689 0.000 5.593) 8.719 47.713 ( 4.403 0.000 -8.216) 9.322 48.711 ( -24.036 0.000 8.801) 25.596 56.742 ( 0.002 0.000 1.116) 1.116 56.772 ( 1.299 0.000 1.688) 2.130 57.090 ( 0.198 0.000 0.495) 0.533 57.114 ( -0.214 0.000 -0.287) 0.358 ======================= Grid point 51 (13/50) ======================= q-point: ( 0.29 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.630 ( 7.312 0.000 10.374) 12.692 0.736 ( 13.780 0.000 2.360) 13.980 1.097 ( -4.118 0.000 -7.031) 8.148 1.120 ( 11.495 0.000 1.108) 11.548 1.235 ( 8.334 0.000 5.284) 9.868 1.349 ( -0.885 0.000 -1.782) 1.989 1.494 ( -0.648 0.000 -2.353) 2.440 1.562 ( 0.252 0.000 7.191) 7.195 1.659 ( -0.895 0.000 8.055) 8.104 1.662 ( -2.642 0.000 5.433) 6.042 1.910 ( -5.126 0.000 0.489) 5.150 2.087 ( -3.734 0.000 0.837) 3.827 2.206 ( 3.406 0.000 -2.394) 4.163 2.297 ( 1.125 0.000 -1.400) 1.796 2.356 ( 0.705 0.000 -0.426) 0.824 2.494 ( 3.787 0.000 -3.365) 5.066 2.496 ( 1.985 0.000 -2.312) 3.047 2.665 ( -1.904 0.000 -5.815) 6.119 2.759 ( 8.044 0.000 1.159) 8.127 2.848 ( -1.871 0.000 1.054) 2.148 3.038 ( 0.539 0.000 1.899) 1.974 3.122 ( -2.388 0.000 -0.641) 2.473 3.146 ( -0.152 0.000 0.610) 0.629 3.294 ( -7.103 0.000 -6.733) 9.787 8.748 ( -0.387 0.000 1.583) 1.630 8.757 ( -0.230 0.000 1.355) 1.375 9.182 ( -2.656 0.000 6.359) 6.891 9.219 ( -2.888 0.000 7.897) 8.409 10.048 ( 1.673 0.000 -2.624) 3.112 10.469 ( -10.432 0.000 -11.922) 15.842 14.739 ( -15.897 0.000 71.635) 73.377 14.741 ( -4.013 0.000 50.959) 51.116 20.661 ( 10.876 0.000 2.497) 11.159 20.863 ( 0.295 0.000 0.641) 0.705 21.099 ( 8.691 0.000 -0.082) 8.692 21.216 ( 2.838 0.000 -2.351) 3.685 21.376 ( 0.583 0.000 -0.361) 0.685 21.416 ( -0.203 0.000 -0.247) 0.320 21.446 ( 4.090 0.000 0.693) 4.149 21.569 ( -0.849 0.000 1.003) 1.314 21.579 ( 2.633 0.000 -0.307) 2.651 21.722 ( 0.504 0.000 -0.043) 0.506 21.756 ( -0.470 0.000 -0.338) 0.579 22.260 ( 15.158 0.000 -21.248) 26.101 22.654 ( -16.533 0.000 -6.163) 17.644 22.867 ( -5.649 0.000 -3.690) 6.747 47.396 ( 0.646 0.000 5.232) 5.271 47.484 ( -3.790 0.000 12.478) 13.041 47.829 ( 7.706 0.000 -9.218) 12.015 48.387 ( -12.582 0.000 -4.861) 13.488 56.744 ( 0.171 0.000 1.206) 1.218 56.776 ( -0.496 0.000 2.780) 2.824 57.094 ( 0.274 0.000 0.618) 0.676 57.109 ( -0.297 0.000 -0.050) 0.301 ======================= Grid point 52 (14/50) ======================= q-point: ( 0.43 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.769 ( 7.407 0.000 2.945) 7.971 0.882 ( -2.025 0.000 -4.470) 4.907 1.081 ( 5.552 0.000 2.136) 5.948 1.171 ( -1.568 0.000 -4.716) 4.970 1.344 ( 0.988 0.000 -2.163) 2.378 1.405 ( -3.408 0.000 3.960) 5.225 1.494 ( 7.327 0.000 7.464) 10.460 1.560 ( -0.738 0.000 7.815) 7.850 1.639 ( 0.592 0.000 5.067) 5.101 1.654 ( -0.187 0.000 7.232) 7.234 1.871 ( 2.094 0.000 0.889) 2.275 1.981 ( -7.273 0.000 1.161) 7.365 2.262 ( 2.428 0.000 -2.444) 3.445 2.296 ( -1.148 0.000 -2.097) 2.391 2.412 ( 4.871 0.000 -1.408) 5.070 2.501 ( -2.668 0.000 -2.230) 3.477 2.546 ( 1.888 0.000 -2.849) 3.418 2.586 ( -3.849 0.000 -3.215) 5.015 2.876 ( 3.309 0.000 1.466) 3.619 2.886 ( 4.235 0.000 0.040) 4.236 3.024 ( -0.940 0.000 6.171) 6.242 3.061 ( -3.812 0.000 1.263) 4.015 3.154 ( 1.160 0.000 -4.904) 5.040 3.195 ( -3.452 0.000 -10.022) 10.600 8.745 ( 0.091 0.000 1.563) 1.566 8.750 ( -0.432 0.000 1.402) 1.467 9.151 ( -0.428 0.000 8.040) 8.051 9.168 ( -2.124 0.000 8.812) 9.064 10.118 ( 5.997 0.000 -4.465) 7.476 10.271 ( -9.913 0.000 -7.667) 12.532 14.618 ( -0.187 0.000 56.092) 56.093 14.663 ( -3.895 0.000 50.714) 50.864 20.799 ( 4.339 0.000 1.244) 4.514 20.851 ( -1.538 0.000 0.704) 1.692 21.238 ( 3.745 0.000 1.253) 3.950 21.254 ( 1.045 0.000 -0.143) 1.055 21.393 ( 1.034 0.000 0.041) 1.035 21.409 ( -0.614 0.000 0.260) 0.667 21.521 ( 2.396 0.000 0.131) 2.400 21.550 ( -1.156 0.000 0.567) 1.287 21.733 ( 0.619 0.000 -0.146) 0.636 21.741 ( 2.784 0.000 -0.818) 2.902 21.766 ( 15.392 0.000 -0.989) 15.424 22.183 ( -22.133 0.000 -1.320) 22.172 22.570 ( 8.757 0.000 -15.352) 17.674 22.736 ( -8.129 0.000 -8.184) 11.535 47.411 ( 0.967 0.000 7.746) 7.807 47.435 ( -1.732 0.000 10.728) 10.867 47.993 ( 9.474 0.000 -10.339) 14.023 48.179 ( -10.256 0.000 -10.105) 14.398 56.750 ( 0.513 0.000 1.617) 1.697 56.763 ( -0.797 0.000 2.344) 2.476 57.099 ( 0.242 0.000 0.505) 0.560 57.104 ( -0.264 0.000 0.247) 0.361 ======================= Grid point 57 (15/50) ======================= q-point: ( 0.14 0.14 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.493 ( 7.726 7.726 8.444) 13.809 0.588 ( 6.323 6.323 14.034) 16.641 0.961 ( 13.549 13.549 13.427) 23.397 1.123 ( -2.375 -2.375 -9.504) 10.080 1.220 ( 2.743 2.743 -7.722) 8.642 1.366 ( -0.147 -0.147 0.572) 0.609 1.470 ( 1.293 1.293 -5.201) 5.513 1.564 ( 0.756 0.756 5.382) 5.487 1.623 ( -4.718 -4.718 8.727) 10.985 1.737 ( 0.743 0.743 7.982) 8.050 1.983 ( -4.525 -4.525 -1.150) 6.501 2.118 ( -0.451 -0.451 0.643) 0.906 2.171 ( 2.561 2.561 -2.061) 4.168 2.310 ( -0.118 -0.118 -2.386) 2.392 2.349 ( 1.766 1.766 0.168) 2.503 2.417 ( -0.599 -0.599 -2.114) 2.278 2.434 ( 1.338 1.338 -0.659) 2.004 2.671 ( 2.529 2.529 -4.882) 6.052 2.704 ( 6.507 6.507 -1.058) 9.263 2.901 ( -3.252 -3.252 -2.171) 5.086 3.002 ( 0.891 0.891 -1.164) 1.716 3.141 ( -1.072 -1.072 2.288) 2.745 3.158 ( 0.291 0.291 -0.215) 0.465 3.383 ( -6.129 -6.129 -2.568) 9.040 8.754 ( -0.244 -0.244 1.310) 1.355 8.757 ( -0.160 -0.160 1.543) 1.559 9.215 ( -2.139 -2.139 5.553) 6.324 9.243 ( -1.610 -1.610 6.658) 7.036 10.024 ( -1.317 -1.317 -1.416) 2.339 10.570 ( -6.707 -6.707 -14.149) 17.034 14.782 ( -2.228 -2.228 51.914) 52.010 15.025 ( -28.037 -28.037 84.909) 93.711 20.385 ( 2.670 2.670 2.623) 4.598 20.882 ( 2.573 2.573 -0.879) 3.744 20.931 ( -1.578 -1.578 -0.119) 2.234 21.311 ( 7.293 7.293 -4.625) 11.304 21.361 ( -1.235 -1.235 2.027) 2.675 21.372 ( 0.151 0.151 -0.142) 0.256 21.428 ( 1.136 1.136 0.291) 1.633 21.563 ( 0.444 0.444 -0.127) 0.641 21.579 ( -0.224 -0.224 1.230) 1.270 21.719 ( 0.302 0.302 0.291) 0.517 21.761 ( -0.235 -0.235 -0.408) 0.526 22.109 ( 24.924 24.924 -32.926) 48.234 22.669 ( -15.018 -15.018 -1.283) 21.277 23.089 ( 5.086 5.086 -4.498) 8.484 47.390 ( 0.355 0.355 4.169) 4.199 47.552 ( -3.729 -3.729 11.230) 12.407 47.720 ( 2.361 2.361 -8.515) 9.146 48.547 ( -12.652 -12.652 2.585) 18.079 56.743 ( 0.046 0.046 1.210) 1.212 56.778 ( 0.226 0.226 2.359) 2.381 57.091 ( 0.180 0.180 0.554) 0.610 57.117 ( 0.110 0.110 -0.622) 0.641 ======================= Grid point 58 (16/50) ======================= q-point: ( 0.29 0.14 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.659 ( 7.310 3.879 8.211) 11.658 0.747 ( 11.523 1.308 7.640) 13.887 1.069 ( -3.346 -2.032 -5.939) 7.113 1.181 ( 4.777 4.498 -7.087) 9.658 1.326 ( 9.794 7.905 7.289) 14.544 1.358 ( 0.169 1.078 1.550) 1.895 1.486 ( -0.046 -0.113 -1.849) 1.853 1.540 ( -2.881 -5.950 7.424) 9.940 1.574 ( 0.280 -0.223 6.368) 6.378 1.739 ( -0.383 2.943 7.930) 8.467 1.893 ( -3.894 -1.551 -0.418) 4.212 2.099 ( -2.240 1.048 0.779) 2.592 2.226 ( 2.995 1.863 -2.887) 4.558 2.301 ( 0.290 0.417 -2.137) 2.197 2.358 ( -0.334 -0.127 -0.492) 0.608 2.436 ( 1.657 -2.828 -2.021) 3.851 2.490 ( 3.553 -1.272 -1.346) 4.007 2.692 ( -2.004 2.409 -5.744) 6.544 2.817 ( 1.539 1.563 -0.377) 2.226 2.845 ( 2.900 1.820 -0.702) 3.495 3.021 ( 0.524 -0.946 2.541) 2.762 3.122 ( -0.772 -2.219 1.713) 2.908 3.154 ( -0.884 2.567 -1.453) 3.079 3.263 ( -5.870 -2.970 -7.146) 9.713 8.747 ( -0.381 -0.097 1.416) 1.469 8.754 ( -0.221 -0.313 1.399) 1.450 9.166 ( -2.585 -1.670 7.303) 7.925 9.199 ( -2.840 -1.948 9.096) 9.726 10.012 ( 0.552 -3.397 -1.568) 3.782 10.402 ( -10.461 -6.833 -10.216) 16.140 14.672 ( -9.511 -5.534 66.088) 66.998 14.724 ( -3.672 -1.664 49.588) 49.752 20.543 ( 11.660 -7.494 2.365) 14.061 20.875 ( -1.890 0.079 0.549) 1.970 20.969 ( 4.579 -4.969 -0.917) 6.820 21.305 ( -2.682 0.430 0.915) 2.866 21.377 ( 0.401 -0.025 -0.439) 0.596 21.394 ( 0.711 -1.074 -1.787) 2.202 21.480 ( 3.591 2.582 0.649) 4.470 21.564 ( -0.597 -0.387 0.649) 0.963 21.598 ( 3.248 1.809 -0.130) 3.720 21.726 ( 0.463 0.317 0.224) 0.604 21.754 ( -0.432 -0.164 -0.314) 0.559 22.340 ( -16.459 -13.956 -3.008) 21.788 22.527 ( 15.898 15.890 -21.479) 31.090 23.109 ( -2.733 14.096 -6.007) 15.564 47.399 ( 0.642 0.355 5.692) 5.739 47.480 ( -3.143 -0.477 13.273) 13.648 47.810 ( 6.697 -1.189 -9.187) 11.430 48.327 ( -10.695 -5.885 -7.017) 14.080 56.745 ( 0.142 0.080 1.332) 1.341 56.774 ( -0.570 -0.294 2.803) 2.876 57.095 ( 0.245 0.106 0.549) 0.611 57.115 ( -0.337 0.376 -0.484) 0.699 ======================= Grid point 59 (17/50) ======================= q-point: ( 0.43 0.14 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.788 ( 6.763 2.295 3.256) 7.849 0.889 ( -1.451 0.945 -2.662) 3.176 1.065 ( 6.642 -1.267 4.519) 8.133 1.186 ( -3.234 1.416 -2.355) 4.244 1.345 ( 0.297 0.121 -1.655) 1.686 1.389 ( -4.088 -1.830 1.798) 4.826 1.505 ( 1.666 -1.963 4.227) 4.949 1.525 ( -0.554 -2.675 4.324) 5.115 1.645 ( 6.616 4.647 8.964) 12.072 1.720 ( -1.893 3.486 8.681) 9.544 1.888 ( 4.392 2.412 0.060) 5.012 2.015 ( -6.672 3.612 0.926) 7.643 2.276 ( 2.191 1.302 -2.848) 3.822 2.305 ( -0.718 0.895 -2.433) 2.690 2.380 ( 3.294 -3.170 -1.378) 4.775 2.443 ( -1.761 -4.495 -1.613) 5.090 2.545 ( 2.249 -0.198 -2.283) 3.210 2.601 ( -4.792 1.520 -3.426) 6.083 2.863 ( 3.722 -1.055 0.527) 3.904 2.908 ( 0.414 0.542 -0.209) 0.714 3.031 ( 1.625 0.701 4.046) 4.416 3.088 ( -3.468 -0.376 2.597) 4.349 3.146 ( 1.041 1.401 -5.678) 5.940 3.182 ( -2.751 -0.338 -8.874) 9.297 8.743 ( 0.040 -0.136 1.431) 1.438 8.748 ( -0.366 -0.250 1.338) 1.410 9.135 ( -0.482 -1.566 9.162) 9.307 9.150 ( -1.993 -1.718 10.004) 10.344 10.063 ( 5.197 -5.416 -3.028) 8.093 10.206 ( -9.611 -6.559 -6.001) 13.092 14.604 ( 0.650 -1.183 53.344) 53.361 14.652 ( -3.684 -1.015 48.953) 49.102 20.736 ( 7.457 -6.251 2.071) 9.948 20.829 ( -3.194 -2.620 1.228) 4.309 21.095 ( 8.288 -8.710 -0.416) 12.031 21.232 ( -5.468 -5.237 0.917) 7.627 21.386 ( 0.512 -0.410 -0.693) 0.954 21.395 ( -0.325 -0.817 -1.065) 1.381 21.527 ( 1.512 0.360 0.218) 1.569 21.549 ( -0.962 -0.164 0.470) 1.084 21.718 ( 7.052 -1.294 -1.806) 7.393 21.741 ( 1.601 -0.021 -0.120) 1.606 21.748 ( 2.053 -0.593 -0.081) 2.139 22.002 ( -17.472 -12.574 -2.850) 21.714 22.800 ( 12.566 20.365 -13.297) 27.376 23.000 ( -8.495 19.371 -8.314) 22.727 47.414 ( 0.943 0.334 8.027) 8.089 47.437 ( -1.619 0.213 10.883) 11.005 47.959 ( 8.863 -3.176 -10.167) 13.857 48.135 ( -9.804 -4.340 -10.296) 14.864 56.750 ( 0.430 -0.010 1.684) 1.738 56.761 ( -0.697 -0.188 2.314) 2.424 57.100 ( 0.301 0.098 0.335) 0.461 57.107 ( -0.409 0.246 -0.057) 0.480 ======================= Grid point 65 (18/50) ======================= q-point: ( 0.29 0.29 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.785 ( 7.099 7.099 4.051) 10.827 0.792 ( 5.293 5.293 11.000) 13.305 1.034 ( -1.672 -1.672 -2.915) 3.754 1.249 ( 2.249 2.249 -8.927) 9.477 1.356 ( -1.435 -1.435 5.024) 5.418 1.415 ( -0.217 -0.217 0.094) 0.321 1.418 ( -4.929 -4.929 6.666) 9.645 1.523 ( -0.772 -0.772 1.748) 2.061 1.627 ( 8.356 8.356 9.417) 15.110 1.770 ( 0.482 0.482 9.488) 9.513 1.882 ( 1.767 1.767 -1.797) 3.078 2.118 ( 0.647 0.647 0.515) 1.050 2.263 ( 1.747 1.747 -3.722) 4.467 2.313 ( 0.806 0.806 -3.072) 3.277 2.333 ( -1.893 -1.893 -0.505) 2.724 2.420 ( -0.388 -0.388 -1.572) 1.665 2.485 ( 1.636 1.636 -0.962) 2.505 2.744 ( 1.255 1.255 -5.762) 6.029 2.759 ( -3.365 -3.365 -1.230) 4.915 2.901 ( 1.124 1.124 -1.046) 1.903 3.016 ( -0.059 -0.059 2.585) 2.587 3.077 ( -2.361 -2.361 3.942) 5.167 3.200 ( 1.943 1.943 -3.130) 4.165 3.209 ( -1.692 -1.692 -8.129) 8.474 8.743 ( -0.290 -0.290 1.101) 1.175 8.748 ( -0.315 -0.315 1.430) 1.498 9.127 ( -2.121 -2.121 9.468) 9.932 9.155 ( -2.517 -2.517 11.566) 12.101 9.947 ( -2.643 -2.643 -0.209) 3.744 10.233 ( -10.290 -10.290 -6.241) 15.835 14.591 ( -2.295 -2.295 55.291) 55.386 14.682 ( -2.672 -2.672 46.733) 46.885 20.496 ( 2.790 2.790 1.705) 4.299 20.837 ( -3.665 -3.665 1.563) 5.414 20.940 ( 0.915 0.915 -1.050) 1.666 21.237 ( -6.203 -6.203 1.298) 8.868 21.377 ( 0.142 0.142 -0.936) 0.958 21.389 ( -0.061 -0.061 -2.229) 2.230 21.515 ( 1.174 1.174 0.311) 1.689 21.555 ( -0.503 -0.503 0.506) 0.873 21.641 ( 2.629 2.629 -0.656) 3.776 21.732 ( 0.338 0.338 0.307) 0.568 21.750 ( -0.309 -0.309 -0.252) 0.504 22.037 ( -14.640 -14.640 -3.376) 20.977 22.894 ( 18.264 18.264 -16.143) 30.459 23.299 ( 5.607 5.607 -7.820) 11.137 47.409 ( 0.634 0.634 6.971) 7.029 47.464 ( -1.169 -1.169 13.323) 13.425 47.817 ( 2.410 2.410 -9.931) 10.499 48.189 ( -8.200 -8.200 -9.753) 15.152 56.746 ( 0.111 0.111 1.538) 1.546 56.766 ( -0.498 -0.498 2.633) 2.726 57.098 ( 0.130 0.130 0.344) 0.390 57.116 ( -0.231 -0.231 -0.741) 0.810 ======================= Grid point 66 (19/50) ======================= q-point: ( 0.43 0.29 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.863 ( 4.330 5.688 4.753) 8.584 0.922 ( 0.576 2.470 0.978) 2.718 1.048 ( 6.746 -0.342 6.145) 9.132 1.209 ( -7.290 0.361 3.851) 8.253 1.328 ( 0.623 -2.936 -0.226) 3.009 1.356 ( -2.110 -0.414 -1.299) 2.512 1.426 ( 1.277 -4.511 2.164) 5.163 1.468 ( -3.240 -4.198 2.490) 5.858 1.745 ( 2.828 4.042 7.611) 9.070 1.769 ( -0.416 1.840 8.387) 8.596 1.992 ( 8.345 8.688 -0.115) 12.047 2.104 ( -2.829 5.062 0.181) 5.802 2.289 ( 1.402 -1.744 -3.047) 3.781 2.311 ( -0.613 -1.228 -1.913) 2.354 2.331 ( 1.305 0.828 -2.446) 2.894 2.380 ( -3.476 -1.568 -0.882) 3.914 2.548 ( 4.294 0.855 -2.578) 5.080 2.640 ( -5.744 2.623 -3.534) 7.236 2.821 ( 4.113 -3.923 -2.678) 6.284 2.887 ( -2.333 -2.675 -0.729) 3.624 3.008 ( -0.188 -2.599 2.491) 3.605 3.028 ( -2.391 -4.116 2.736) 5.490 3.211 ( 1.194 3.941 -6.056) 7.324 3.223 ( 0.229 3.669 -4.854) 6.089 8.739 ( -0.051 -0.273 1.121) 1.155 8.742 ( -0.272 -0.358 1.197) 1.278 9.101 ( -0.413 -1.740 11.786) 11.921 9.113 ( -1.650 -1.918 12.782) 13.030 9.941 ( 2.619 -6.518 -0.354) 7.034 10.049 ( -8.435 -9.209 -2.411) 12.719 14.586 ( 1.428 -0.486 47.604) 47.628 14.629 ( -2.796 -1.303 45.198) 45.303 20.612 ( 8.010 -5.235 1.678) 9.715 20.749 ( -5.930 -5.620 2.142) 8.446 20.986 ( 4.125 -3.117 -1.319) 5.336 21.100 ( -7.578 -7.227 -0.654) 10.492 21.381 ( 0.258 -0.107 -1.303) 1.333 21.386 ( -0.210 -0.241 -1.729) 1.758 21.532 ( 0.764 0.235 0.238) 0.834 21.545 ( -0.621 -0.214 0.358) 0.748 21.700 ( 3.845 -0.551 -1.637) 4.215 21.740 ( 0.616 -0.001 0.266) 0.671 21.743 ( -0.485 -0.213 -0.297) 0.607 21.819 ( -8.359 -6.663 -2.473) 10.972 23.175 ( 11.440 17.329 -11.892) 23.929 23.318 ( -3.497 12.998 -9.390) 16.412 47.423 ( 0.868 0.585 8.877) 8.939 47.441 ( -1.132 0.209 11.241) 11.300 47.899 ( 6.021 -2.503 -10.440) 12.309 48.034 ( -8.023 -5.910 -10.609) 14.555 56.750 ( 0.265 -0.000 1.813) 1.832 56.756 ( -0.454 -0.237 2.222) 2.280 57.101 ( 0.282 -0.025 -0.010) 0.284 57.109 ( -0.482 -0.127 -0.448) 0.670 ======================= Grid point 73 (20/50) ======================= q-point: ( 0.43 0.43 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.973 ( 3.009 3.009 3.724) 5.655 0.978 ( 3.821 3.821 8.540) 10.106 1.058 ( 2.472 2.472 4.775) 5.918 1.159 ( -5.705 -5.705 8.127) 11.451 1.302 ( 0.916 0.916 -4.182) 4.378 1.341 ( -2.419 -2.419 -2.218) 4.077 1.364 ( -0.597 -0.597 3.461) 3.563 1.390 ( -3.184 -3.184 3.237) 5.546 1.789 ( 1.070 1.070 6.181) 6.364 1.793 ( 0.613 0.613 6.850) 6.905 2.167 ( 7.536 7.536 -0.755) 10.685 2.177 ( 2.534 2.534 -0.688) 3.649 2.238 ( -1.407 -1.407 -1.217) 2.333 2.292 ( -2.420 -2.420 -2.535) 4.259 2.354 ( 1.112 1.112 -2.655) 3.086 2.370 ( -0.497 -0.497 -1.618) 1.764 2.594 ( 4.480 4.480 -3.198) 7.097 2.694 ( -0.435 -0.435 -1.997) 2.090 2.723 ( -2.118 -2.118 -5.583) 6.336 2.806 ( -5.551 -5.551 -2.955) 8.387 2.971 ( -0.957 -0.957 4.538) 4.736 2.975 ( -1.326 -1.326 5.291) 5.613 3.270 ( 1.923 1.923 -6.022) 6.607 3.275 ( 1.436 1.436 -5.588) 5.945 8.735 ( -0.126 -0.126 0.971) 0.987 8.736 ( -0.222 -0.222 1.023) 1.070 9.079 ( -0.417 -0.417 14.339) 14.351 9.085 ( -0.989 -0.989 14.864) 14.930 9.857 ( -1.554 -1.554 1.060) 2.440 9.898 ( -5.765 -5.765 0.393) 8.162 14.588 ( 0.627 0.627 43.257) 43.266 14.606 ( -1.142 -1.142 42.553) 42.584 20.573 ( 1.100 1.100 0.617) 1.673 20.639 ( -5.363 -5.363 1.208) 7.680 20.960 ( 0.216 0.216 -1.248) 1.284 20.995 ( -3.663 -3.663 -1.425) 5.372 21.381 ( 0.054 0.054 -1.574) 1.576 21.383 ( -0.122 -0.122 -1.720) 1.728 21.536 ( 0.253 0.253 0.247) 0.435 21.541 ( -0.214 -0.214 0.289) 0.419 21.699 ( 0.549 0.549 -1.457) 1.651 21.725 ( -2.124 -2.124 -1.839) 3.522 21.742 ( 0.138 0.138 0.256) 0.322 21.748 ( -0.836 -0.836 0.124) 1.189 23.416 ( 7.890 7.890 -11.064) 15.714 23.466 ( 2.619 2.619 -10.324) 10.969 47.434 ( 0.585 0.585 10.150) 10.184 47.442 ( -0.193 -0.193 11.174) 11.177 47.882 ( 0.891 0.891 -11.019) 11.091 47.933 ( -4.368 -4.368 -10.960) 12.580 56.750 ( 0.071 0.071 1.948) 1.950 56.753 ( -0.172 -0.172 2.088) 2.102 57.101 ( 0.043 0.043 -0.309) 0.315 57.104 ( -0.278 -0.278 -0.495) 0.632 ======================= Grid point 98 (21/50) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.582 ( 0.000 0.000 11.448) 11.448 0.582 ( 0.000 0.000 11.448) 11.448 0.955 ( -0.000 -0.000 -8.044) 8.044 0.955 ( -0.000 -0.000 -8.044) 8.044 1.339 ( 0.000 0.000 28.494) 28.494 1.381 ( 0.000 0.000 0.518) 0.518 1.381 ( -0.000 0.000 0.518) 0.518 1.679 ( 0.000 0.000 7.448) 7.448 1.827 ( 0.000 0.000 2.173) 2.173 1.827 ( 0.000 -0.000 2.173) 2.173 2.054 ( 0.000 0.000 -2.922) 2.922 2.135 ( 0.000 0.000 -2.387) 2.387 2.135 ( 0.000 0.000 -2.387) 2.387 2.146 ( 0.000 0.000 -3.333) 3.333 2.318 ( -0.000 -0.000 1.169) 1.169 2.406 ( 0.000 0.000 0.471) 0.471 2.406 ( 0.000 0.000 0.471) 0.471 2.466 ( 0.000 0.000 -9.495) 9.495 2.632 ( 0.000 0.000 3.738) 3.738 2.877 ( 0.000 0.000 -4.286) 4.286 2.877 ( 0.000 0.000 -4.286) 4.286 3.201 ( 0.000 0.000 2.333) 2.333 3.236 ( 0.000 0.000 3.404) 3.404 3.478 ( -0.000 -0.000 -5.067) 5.067 8.797 ( -0.000 0.000 1.970) 1.970 8.797 ( 0.000 0.000 1.970) 1.970 9.373 ( 0.000 0.000 5.938) 5.938 9.373 ( 0.000 0.000 5.938) 5.938 9.998 ( -0.000 -0.000 -2.604) 2.604 10.353 ( -0.000 -0.000 -13.895) 13.895 16.134 ( 0.000 0.000 62.827) 62.827 17.348 ( 0.000 0.000 31.766) 31.766 20.411 ( 0.000 0.000 4.485) 4.485 20.411 ( 0.000 0.000 4.485) 4.485 20.935 ( 0.000 0.000 -1.767) 1.767 20.935 ( -0.000 -0.000 -1.767) 1.767 21.374 ( -0.000 -0.000 0.241) 0.241 21.425 ( 0.000 0.000 -1.075) 1.075 21.429 ( 0.000 -0.000 2.669) 2.669 21.429 ( 0.000 0.000 2.669) 2.669 21.555 ( 0.000 0.000 -0.068) 0.068 21.623 ( 0.000 0.000 1.842) 1.842 21.720 ( 0.000 0.000 0.358) 0.358 21.752 ( -0.000 -0.000 -0.728) 0.728 22.972 ( 0.000 0.000 0.071) 0.071 22.972 ( -0.000 -0.000 0.071) 0.071 47.464 ( 0.000 -0.000 -10.639) 10.639 47.464 ( -0.000 -0.000 -10.639) 10.639 47.465 ( 0.000 0.000 4.256) 4.256 49.117 ( 0.000 0.000 0.278) 0.278 56.769 ( 0.000 0.000 1.177) 1.177 56.769 ( 0.000 0.000 1.177) 1.177 57.095 ( 0.000 0.000 0.362) 0.362 57.106 ( 0.000 0.000 -0.514) 0.514 ======================= Grid point 99 (22/50) ======================= q-point: ( 0.14 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.655 ( 6.834 0.000 8.321) 10.768 0.711 ( 10.818 0.000 10.079) 14.786 0.955 ( 0.129 0.000 -6.373) 6.375 0.970 ( 1.746 0.000 -5.580) 5.846 1.354 ( 3.012 0.000 11.760) 12.139 1.364 ( -1.711 0.000 0.333) 1.743 1.454 ( 6.198 0.000 12.915) 14.325 1.687 ( 0.929 0.000 6.742) 6.805 1.807 ( -2.391 0.000 2.296) 3.315 1.815 ( -1.243 0.000 3.118) 3.357 2.036 ( -5.229 0.000 -0.025) 5.229 2.075 ( 2.129 0.000 -3.359) 3.977 2.137 ( 0.021 0.000 -1.491) 1.491 2.229 ( 3.765 0.000 -4.186) 5.630 2.340 ( 2.357 0.000 -0.184) 2.364 2.375 ( -2.689 0.000 0.153) 2.694 2.414 ( 1.011 0.000 -1.385) 1.715 2.495 ( 2.613 0.000 -7.821) 8.246 2.691 ( 5.202 0.000 3.003) 6.007 2.857 ( -1.967 0.000 -3.652) 4.148 2.900 ( 2.391 0.000 -5.316) 5.829 3.174 ( -3.196 0.000 1.610) 3.578 3.226 ( -0.682 0.000 3.374) 3.442 3.398 ( -7.628 0.000 -3.375) 8.341 8.794 ( -0.275 0.000 1.989) 2.008 8.796 ( -0.058 0.000 1.952) 1.953 9.364 ( -0.798 0.000 6.806) 6.852 9.389 ( 1.244 0.000 6.566) 6.682 9.994 ( -0.338 0.000 -2.384) 2.408 10.317 ( -3.619 0.000 -12.809) 13.311 16.091 ( -4.318 0.000 62.096) 62.246 16.873 ( -38.084 0.000 52.480) 64.843 20.519 ( 10.650 0.000 4.676) 11.632 20.723 ( 20.510 0.000 -4.410) 20.979 20.955 ( 3.615 0.000 -4.557) 5.817 20.959 ( 2.999 0.000 -2.018) 3.615 21.370 ( -0.359 0.000 -0.004) 0.359 21.417 ( 0.312 0.000 0.720) 0.785 21.440 ( 1.163 0.000 2.500) 2.757 21.533 ( 10.279 0.000 -3.436) 10.838 21.557 ( 0.251 0.000 -0.099) 0.270 21.616 ( -0.607 0.000 1.844) 1.942 21.725 ( 0.739 0.000 0.342) 0.814 21.751 ( -0.160 0.000 -0.679) 0.698 22.875 ( -10.333 0.000 -0.526) 10.346 22.921 ( -5.374 0.000 -1.221) 5.511 47.455 ( 0.581 0.000 -3.035) 3.091 47.483 ( 1.804 0.000 -9.990) 10.151 47.525 ( 4.741 0.000 -3.039) 5.631 48.877 ( -21.765 0.000 6.142) 22.615 56.768 ( -0.069 0.000 1.103) 1.105 56.791 ( 1.605 0.000 0.480) 1.675 57.101 ( 0.538 0.000 0.383) 0.661 57.106 ( -0.018 0.000 -0.446) 0.447 ======================= Grid point 100 (23/50) ======================= q-point: ( 0.29 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.787 ( 5.807 0.000 2.015) 6.146 0.869 ( 3.626 0.000 11.678) 12.228 0.985 ( 4.248 0.000 -6.941) 8.138 1.033 ( 5.258 0.000 1.383) 5.437 1.323 ( -2.306 0.000 -0.520) 2.364 1.441 ( 4.478 0.000 0.473) 4.503 1.597 ( 8.790 0.000 17.073) 19.203 1.710 ( 1.247 0.000 6.062) 6.189 1.734 ( -4.625 0.000 2.381) 5.202 1.785 ( -1.609 0.000 3.577) 3.922 1.960 ( -2.505 0.000 3.063) 3.957 2.109 ( -0.338 0.000 -0.425) 0.543 2.144 ( 1.953 0.000 -2.142) 2.899 2.284 ( 1.522 0.000 -0.633) 1.648 2.328 ( -1.100 0.000 -2.324) 2.571 2.400 ( 3.516 0.000 -3.756) 5.145 2.441 ( 1.522 0.000 -2.558) 2.976 2.541 ( 1.303 0.000 -5.847) 5.991 2.795 ( 5.359 0.000 1.019) 5.455 2.817 ( -1.521 0.000 -3.104) 3.457 2.956 ( 2.838 0.000 -7.761) 8.264 3.089 ( -5.276 0.000 -0.714) 5.324 3.210 ( -1.166 0.000 3.545) 3.732 3.236 ( -8.323 0.000 0.299) 8.328 8.788 ( -0.317 0.000 2.039) 2.063 8.794 ( -0.256 0.000 1.919) 1.936 9.351 ( -0.309 0.000 8.818) 8.824 9.402 ( -0.117 0.000 8.669) 8.670 9.994 ( 0.619 0.000 -2.350) 2.430 10.226 ( -5.809 0.000 -9.928) 11.503 15.991 ( -5.598 0.000 60.721) 60.979 16.253 ( -24.627 0.000 64.842) 69.362 20.733 ( 8.994 0.000 4.080) 9.876 20.873 ( 0.617 0.000 0.245) 0.664 21.090 ( 12.021 0.000 -0.878) 12.053 21.122 ( 8.925 0.000 -6.265) 10.904 21.364 ( 0.054 0.000 -0.770) 0.772 21.427 ( 0.611 0.000 1.417) 1.543 21.470 ( 2.062 0.000 1.590) 2.603 21.572 ( 1.914 0.000 -0.285) 1.935 21.597 ( -1.208 0.000 1.562) 1.975 21.710 ( 1.946 0.000 -1.939) 2.747 21.746 ( -0.295 0.000 -0.555) 0.628 21.860 ( 18.102 0.000 -11.930) 21.679 22.589 ( -19.668 0.000 -1.660) 19.738 22.772 ( -10.402 0.000 -4.794) 11.453 47.479 ( 1.772 0.000 -2.833) 3.341 47.517 ( 1.483 0.000 -8.059) 8.194 47.644 ( 7.913 0.000 -2.265) 8.230 48.443 ( -22.033 0.000 8.768) 23.714 56.769 ( 0.254 0.000 0.986) 1.018 56.808 ( 0.069 0.000 0.436) 0.442 57.106 ( 0.019 0.000 -0.280) 0.280 57.109 ( 0.221 0.000 0.377) 0.437 ======================= Grid point 101 (24/50) ======================= q-point: ( 0.43 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.856 ( 2.027 0.000 1.890) 2.772 0.881 ( -0.756 0.000 6.725) 6.767 1.081 ( 4.593 0.000 -2.866) 5.413 1.124 ( 1.541 0.000 2.102) 2.607 1.320 ( 3.972 0.000 0.391) 3.992 1.439 ( -5.444 0.000 1.804) 5.735 1.673 ( 0.979 0.000 3.291) 3.433 1.709 ( -1.723 0.000 5.511) 5.774 1.758 ( 4.219 0.000 7.327) 8.455 1.775 ( 0.603 0.000 2.967) 3.027 1.961 ( 3.528 0.000 7.803) 8.564 2.057 ( -4.697 0.000 5.404) 7.160 2.198 ( 3.077 0.000 -2.951) 4.263 2.253 ( -2.814 0.000 -1.462) 3.171 2.381 ( 4.843 0.000 -1.437) 5.052 2.452 ( -1.067 0.000 -2.245) 2.486 2.457 ( 2.471 0.000 -4.862) 5.454 2.511 ( -3.820 0.000 -3.317) 5.060 2.842 ( 4.369 0.000 -5.603) 7.105 2.886 ( 4.010 0.000 -0.716) 4.074 2.955 ( -3.564 0.000 -11.246) 11.797 2.990 ( -5.006 0.000 -3.440) 6.074 3.147 ( -0.127 0.000 4.986) 4.988 3.178 ( -2.132 0.000 4.028) 4.558 8.784 ( -0.006 0.000 2.035) 2.035 8.788 ( -0.308 0.000 1.955) 1.979 9.358 ( 1.052 0.000 10.539) 10.591 9.385 ( -1.471 0.000 10.574) 10.676 10.028 ( 3.253 0.000 -3.608) 4.858 10.114 ( -5.613 0.000 -6.391) 8.506 15.912 ( -1.944 0.000 60.653) 60.684 15.957 ( -7.895 0.000 63.172) 63.664 20.831 ( 2.697 0.000 1.574) 3.123 20.864 ( -1.155 0.000 0.462) 1.243 21.235 ( 3.758 0.000 -1.785) 4.160 21.267 ( 1.692 0.000 1.030) 1.981 21.408 ( 3.546 0.000 1.831) 3.991 21.434 ( -0.062 0.000 2.268) 2.269 21.526 ( 3.216 0.000 0.323) 3.232 21.570 ( -1.766 0.000 1.306) 2.197 21.706 ( 12.910 0.000 -2.401) 13.131 21.726 ( 0.558 0.000 -0.537) 0.774 21.748 ( 3.978 0.000 -0.742) 4.047 22.142 ( -18.673 0.000 -2.853) 18.889 22.234 ( 11.895 0.000 -13.830) 18.242 22.534 ( -14.729 0.000 -9.813) 17.699 47.513 ( 1.569 0.000 -3.585) 3.913 47.530 ( -0.175 0.000 -5.538) 5.541 47.825 ( 11.460 0.000 0.277) 11.463 48.083 ( -16.212 0.000 4.747) 16.892 56.779 ( 0.834 0.000 0.946) 1.261 56.797 ( -0.961 0.000 0.825) 1.267 57.107 ( 0.106 0.000 -0.066) 0.124 57.109 ( -0.103 0.000 0.185) 0.212 ======================= Grid point 106 (25/50) ======================= q-point: ( 0.14 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.689 ( 4.858 4.858 8.559) 10.975 0.824 ( 8.509 8.509 7.840) 14.362 0.970 ( 1.092 1.092 -3.736) 4.043 0.973 ( 1.028 1.028 -4.824) 5.039 1.376 ( 2.677 2.677 1.993) 4.278 1.386 ( 0.362 0.362 0.825) 0.971 1.477 ( 3.806 3.806 17.369) 18.184 1.705 ( 1.761 1.761 7.682) 8.075 1.756 ( -3.478 -3.478 3.885) 6.267 1.834 ( -0.067 -0.067 1.973) 1.976 2.004 ( -2.593 -2.593 1.626) 4.012 2.091 ( 1.573 1.573 -3.557) 4.196 2.129 ( -0.146 -0.146 -2.091) 2.102 2.264 ( 1.973 1.973 -2.945) 4.057 2.350 ( 1.251 1.251 -0.381) 1.809 2.382 ( -0.362 -0.362 -2.264) 2.322 2.385 ( -1.177 -1.177 0.022) 1.665 2.515 ( 2.272 2.272 -8.223) 8.829 2.741 ( 4.355 4.355 1.840) 6.427 2.840 ( -1.984 -1.984 -3.117) 4.194 2.916 ( 1.719 1.719 -5.737) 6.231 3.165 ( -1.480 -1.480 0.916) 2.285 3.205 ( -1.495 -1.495 3.348) 3.960 3.337 ( -5.910 -5.910 -2.209) 8.645 8.789 ( -0.369 -0.369 1.847) 1.920 8.796 ( -0.122 -0.122 2.028) 2.036 9.365 ( -0.235 -0.235 7.891) 7.898 9.396 ( 0.898 0.898 7.383) 7.492 9.986 ( -0.720 -0.720 -2.031) 2.272 10.283 ( -3.580 -3.580 -11.658) 12.710 16.048 ( -4.277 -4.277 61.302) 61.599 16.580 ( -25.366 -25.366 60.262) 70.131 20.458 ( 2.197 2.197 3.995) 5.061 20.860 ( 3.977 3.977 -0.980) 5.708 20.920 ( -0.819 -0.819 -1.067) 1.575 21.156 ( 13.030 13.030 -8.599) 20.335 21.368 ( -0.307 -0.307 -0.266) 0.509 21.421 ( -0.728 -0.728 3.439) 3.590 21.444 ( 2.280 2.280 1.093) 3.404 21.559 ( 0.306 0.306 -0.183) 0.470 21.611 ( -0.192 -0.192 1.534) 1.558 21.669 ( 15.280 15.280 -9.670) 23.674 21.727 ( 0.338 0.338 0.409) 0.629 21.749 ( -0.148 -0.148 -0.642) 0.675 22.635 ( -16.719 -16.719 -1.696) 23.705 23.026 ( 2.569 2.569 -2.097) 4.195 47.467 ( 1.082 1.082 -2.139) 2.630 47.497 ( 1.582 1.582 -11.404) 11.621 47.554 ( 3.010 3.010 -1.412) 4.485 48.696 ( -16.863 -16.863 8.567) 25.340 56.770 ( 0.103 0.103 1.140) 1.149 56.800 ( 0.782 0.782 0.238) 1.131 57.104 ( 0.252 0.252 0.196) 0.407 57.106 ( -0.001 -0.001 -0.287) 0.287 ======================= Grid point 107 (26/50) ======================= q-point: ( 0.29 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.803 ( 5.793 2.640 4.669) 7.895 0.928 ( 0.998 4.727 8.851) 10.083 1.015 ( 5.019 3.104 -6.503) 8.781 1.038 ( 5.604 0.412 2.946) 6.345 1.352 ( -2.459 2.852 -0.031) 3.766 1.453 ( 3.704 0.251 -0.394) 3.734 1.584 ( 4.947 -0.488 10.631) 11.736 1.678 ( -4.228 -4.250 5.134) 7.893 1.754 ( 3.757 4.023 10.786) 12.110 1.818 ( -0.681 1.973 1.331) 2.475 1.965 ( -1.237 0.484 4.757) 4.939 2.113 ( -0.361 0.373 -0.438) 0.680 2.145 ( 2.358 0.342 -4.031) 4.682 2.276 ( -0.281 -0.902 -0.301) 0.992 2.336 ( -1.619 0.570 -1.876) 2.543 2.382 ( 1.682 -1.310 -2.458) 3.253 2.427 ( 2.972 -1.196 -3.504) 4.748 2.560 ( 1.267 2.059 -6.461) 6.899 2.793 ( -1.499 -1.903 -2.181) 3.260 2.831 ( 4.369 2.692 -0.519) 5.158 2.949 ( 1.046 -0.644 -7.679) 7.777 3.108 ( -4.043 1.557 -1.302) 4.524 3.186 ( -1.346 -1.927 3.314) 4.063 3.214 ( -5.539 -2.476 1.018) 6.152 8.782 ( -0.319 -0.490 1.793) 1.886 8.791 ( -0.396 -0.293 1.944) 2.006 9.360 ( -0.007 0.722 10.113) 10.139 9.409 ( 0.100 0.817 9.883) 9.918 9.976 ( 0.051 -1.707 -1.650) 2.375 10.192 ( -5.737 -3.474 -8.643) 10.940 15.949 ( -5.568 -4.178 59.746) 60.150 16.132 ( -19.047 -11.220 64.676) 68.350 20.609 ( 11.668 -8.346 3.645) 14.801 20.882 ( -0.814 0.436 0.003) 0.923 20.940 ( 3.719 -3.970 -1.828) 5.739 21.285 ( 2.239 4.277 -3.266) 5.828 21.357 ( -0.676 -0.544 -0.923) 1.267 21.408 ( -0.743 -3.207 3.239) 4.618 21.495 ( 2.465 2.070 0.750) 3.305 21.570 ( 0.525 -0.253 -0.227) 0.626 21.609 ( 0.632 1.036 1.272) 1.758 21.732 ( 0.389 0.869 0.193) 0.971 21.745 ( -0.315 -0.142 -0.572) 0.668 22.076 ( 23.565 21.474 -16.179) 35.752 22.284 ( -19.756 -20.090 -4.071) 28.469 22.994 ( -5.961 11.745 -4.839) 14.032 47.492 ( 1.559 1.265 -2.597) 3.283 47.529 ( 1.284 1.266 -9.541) 9.710 47.642 ( 6.504 -0.069 0.096) 6.505 48.345 ( -18.594 -9.543 8.662) 22.624 56.772 ( 0.226 0.302 1.074) 1.138 56.807 ( -0.132 -0.047 0.516) 0.535 57.105 ( -0.029 -0.114 -0.416) 0.433 57.108 ( 0.052 -0.097 0.302) 0.322 ======================= Grid point 108 (27/50) ======================= q-point: ( 0.43 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.881 ( 2.741 2.965 3.755) 5.514 0.918 ( -1.347 3.700 5.959) 7.142 1.107 ( 4.233 2.516 -3.146) 5.843 1.140 ( 2.458 1.445 2.535) 3.815 1.337 ( 2.929 1.620 1.378) 3.620 1.449 ( -5.597 0.772 3.066) 6.428 1.600 ( 1.185 -5.639 3.754) 6.877 1.639 ( -1.803 -4.868 5.412) 7.499 1.827 ( 1.663 3.898 3.603) 5.562 1.836 ( 1.841 4.775 4.368) 6.728 1.984 ( 4.224 2.528 8.617) 9.924 2.074 ( -3.796 1.728 4.105) 5.852 2.199 ( 3.007 0.176 -3.725) 4.790 2.251 ( -2.306 -0.209 -2.139) 3.152 2.351 ( 3.090 -2.895 -1.299) 4.429 2.399 ( -0.565 -3.436 -2.365) 4.209 2.473 ( 1.914 0.145 -3.915) 4.360 2.526 ( -3.932 1.451 -3.002) 5.156 2.820 ( 4.280 -2.365 -4.916) 6.934 2.894 ( -0.388 -0.686 -2.197) 2.334 2.943 ( 0.869 0.357 -8.977) 9.026 3.017 ( -5.202 2.233 -3.967) 6.913 3.151 ( 0.197 0.448 4.152) 4.181 3.173 ( -1.386 -0.630 3.520) 3.835 8.779 ( 0.024 -0.512 1.810) 1.882 8.783 ( -0.385 -0.453 1.842) 1.936 9.371 ( 1.144 1.234 11.979) 12.097 9.396 ( -1.300 1.235 12.011) 12.144 10.002 ( 2.859 -2.727 -2.524) 4.688 10.082 ( -5.455 -3.264 -5.082) 8.139 15.868 ( -2.237 -4.291 59.420) 59.617 15.898 ( -6.279 -5.692 61.801) 62.379 20.792 ( 5.857 -4.675 2.916) 8.041 20.855 ( -1.981 -1.111 1.036) 2.496 21.082 ( 11.093 -11.247 -0.826) 15.819 21.257 ( -5.619 -3.989 1.022) 6.967 21.361 ( 1.200 -2.077 -1.483) 2.820 21.388 ( -1.375 -4.255 1.120) 4.610 21.533 ( 1.717 0.377 0.295) 1.782 21.561 ( -1.225 -0.587 0.616) 1.491 21.669 ( 5.819 -1.097 -2.420) 6.397 21.734 ( -0.789 -0.224 -0.790) 1.139 21.748 ( 1.661 -0.001 0.078) 1.663 21.919 ( -16.642 -13.479 -4.623) 21.909 22.494 ( 19.652 21.713 -13.605) 32.291 22.808 ( -13.545 18.415 -8.835) 24.508 47.521 ( 1.379 0.910 -3.794) 4.138 47.538 ( -0.275 0.874 -6.107) 6.175 47.800 ( 10.273 -2.476 1.580) 10.685 48.032 ( -14.456 -5.092 4.976) 16.114 56.781 ( 0.703 0.188 1.039) 1.268 56.797 ( -0.853 -0.054 0.924) 1.259 57.105 ( 0.056 -0.224 -0.205) 0.309 57.107 ( -0.127 -0.257 0.067) 0.295 ======================= Grid point 114 (28/50) ======================= q-point: ( 0.29 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.883 ( 5.131 5.131 4.735) 8.665 1.012 ( 2.692 2.692 8.025) 8.882 1.060 ( 3.535 3.535 4.994) 7.066 1.088 ( 4.240 4.240 -5.376) 8.054 1.415 ( 1.163 1.163 2.088) 2.658 1.422 ( -0.799 -0.799 0.760) 1.361 1.582 ( -5.631 -5.631 6.642) 10.370 1.582 ( -1.172 -1.172 4.180) 4.497 1.850 ( 3.186 3.186 6.584) 7.978 1.857 ( 4.590 4.590 4.108) 7.682 1.983 ( 2.020 2.020 8.797) 9.249 2.119 ( 0.250 0.250 -0.988) 1.049 2.163 ( 1.492 1.492 -5.488) 5.879 2.258 ( -0.670 -0.670 -1.716) 1.960 2.316 ( -2.325 -2.325 -1.023) 3.444 2.370 ( -0.730 -0.730 -2.588) 2.787 2.427 ( 1.837 1.837 -4.090) 4.846 2.607 ( 1.932 1.932 -6.325) 6.890 2.736 ( -2.986 -2.986 -0.465) 4.249 2.886 ( 1.342 1.342 -1.218) 2.255 2.931 ( -0.155 -0.155 -8.484) 8.487 3.132 ( 0.017 0.017 -2.871) 2.871 3.146 ( -2.944 -2.944 2.170) 4.695 3.165 ( -0.663 -0.663 3.092) 3.231 8.773 ( -0.441 -0.441 1.554) 1.674 8.783 ( -0.578 -0.578 1.751) 1.933 9.375 ( 1.030 1.030 12.845) 12.928 9.427 ( 0.778 0.778 12.866) 12.913 9.941 ( -1.600 -1.600 -0.333) 2.287 10.104 ( -5.525 -5.525 -5.377) 9.485 15.853 ( -5.394 -5.394 57.677) 58.179 15.911 ( -10.461 -10.461 62.194) 63.929 20.543 ( 1.922 1.922 2.519) 3.706 20.869 ( -2.075 -2.075 1.141) 3.149 20.912 ( 0.604 0.604 -1.435) 1.670 21.292 ( -8.540 -8.540 4.113) 12.758 21.327 ( 0.715 0.715 -3.325) 3.475 21.352 ( -0.454 -0.454 -1.383) 1.525 21.522 ( 0.966 0.966 0.354) 1.410 21.564 ( -0.402 -0.402 0.075) 0.573 21.631 ( 1.313 1.313 0.012) 1.857 21.740 ( -0.418 -0.418 -0.727) 0.937 21.741 ( 0.246 0.246 0.323) 0.475 21.941 ( -14.570 -14.570 -5.426) 21.307 22.520 ( 22.660 22.660 -16.426) 36.010 23.134 ( 2.756 2.756 -7.364) 8.331 47.519 ( 1.428 1.428 -2.998) 3.614 47.561 ( 1.539 1.539 -12.934) 13.116 47.654 ( 2.095 2.095 6.284) 6.947 48.129 ( -12.266 -12.266 7.432) 18.872 56.778 ( 0.294 0.294 1.175) 1.247 56.804 ( -0.339 -0.339 0.846) 0.973 57.102 ( -0.184 -0.184 -0.521) 0.583 57.105 ( -0.241 -0.241 0.102) 0.356 ======================= Grid point 115 (29/50) ======================= q-point: ( 0.43 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.968 ( 3.579 6.057 5.220) 8.760 1.015 ( -1.347 6.476 6.264) 9.110 1.159 ( 3.990 2.372 -1.684) 4.938 1.168 ( 3.919 1.584 1.887) 4.629 1.365 ( -0.530 0.530 2.939) 3.033 1.446 ( -6.676 -2.235 6.645) 9.681 1.490 ( 2.716 -5.042 3.683) 6.809 1.546 ( -2.719 -4.426 4.739) 7.031 1.889 ( 1.845 2.672 4.015) 5.164 1.910 ( 0.017 2.629 4.102) 4.872 2.062 ( 4.789 5.623 6.402) 9.775 2.115 ( -1.107 2.332 0.391) 2.611 2.202 ( 2.779 0.000 -4.645) 5.413 2.248 ( -1.410 -0.061 -3.790) 4.044 2.290 ( 0.969 -3.147 -1.436) 3.593 2.339 ( -2.669 -2.746 -2.599) 4.628 2.481 ( 3.664 1.313 -2.929) 4.871 2.567 ( -5.091 3.049 -2.395) 6.400 2.753 ( 4.148 -4.630 -3.108) 6.950 2.839 ( -4.311 -4.359 -4.289) 7.482 2.982 ( 3.783 2.801 -3.973) 6.159 3.059 ( -4.379 1.772 -1.370) 4.919 3.154 ( 0.753 -0.673 -0.213) 1.032 3.163 ( -0.146 0.118 1.608) 1.619 8.768 ( -0.025 -0.584 1.478) 1.589 8.772 ( -0.448 -0.650 1.546) 1.736 9.401 ( 1.626 1.941 15.106) 15.317 9.427 ( -0.855 1.841 15.268) 15.402 9.936 ( 1.564 -3.728 -0.106) 4.044 10.001 ( -4.934 -5.033 -1.906) 7.301 15.772 ( -2.585 -5.229 56.619) 56.918 15.777 ( -3.550 -6.177 58.358) 58.791 20.659 ( 9.014 -7.289 2.645) 11.890 20.807 ( -5.231 -4.783 2.992) 7.694 20.948 ( 3.660 -3.043 -2.098) 5.201 21.086 ( -11.072 -10.819 -0.471) 15.488 21.339 ( 0.477 -0.465 -2.534) 2.620 21.346 ( -0.315 -0.745 -1.868) 2.035 21.538 ( 0.830 0.253 0.299) 0.918 21.553 ( -0.720 -0.294 0.322) 0.841 21.661 ( 2.016 -0.085 -1.751) 2.672 21.713 ( -2.969 -2.191 -3.069) 4.799 21.748 ( 0.504 0.022 0.349) 0.613 21.772 ( -3.330 -2.732 -1.117) 4.450 22.883 ( 15.522 17.921 -13.822) 27.444 23.095 ( -6.806 11.107 -10.539) 16.755 47.545 ( 1.336 1.551 -4.817) 5.234 47.566 ( -0.745 2.090 -8.568) 8.850 47.743 ( 7.141 -3.147 5.706) 9.667 47.911 ( -10.507 -7.139 5.703) 13.925 56.785 ( 0.471 0.198 1.211) 1.314 56.795 ( -0.574 -0.125 1.144) 1.286 57.099 ( -0.060 -0.355 -0.386) 0.528 57.100 ( -0.181 -0.398 -0.140) 0.459 ======================= Grid point 122 (30/50) ======================= q-point: ( 0.43 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.090 ( 6.080 6.080 6.657) 10.874 1.143 ( 4.297 4.297 4.399) 7.502 1.178 ( 1.934 1.934 6.206) 6.782 1.209 ( 2.013 2.013 -4.008) 4.916 1.318 ( -4.460 -4.460 2.227) 6.688 1.342 ( -6.794 -6.794 8.294) 12.692 1.463 ( 0.963 0.963 5.459) 5.626 1.491 ( -1.875 -1.875 5.759) 6.340 1.927 ( 1.299 1.299 5.554) 5.850 1.936 ( 0.319 0.319 5.544) 5.562 2.153 ( 1.774 1.774 -1.860) 3.123 2.164 ( 3.442 3.442 0.069) 4.869 2.195 ( 0.037 0.037 -3.198) 3.198 2.235 ( -1.865 -1.865 -2.770) 3.824 2.262 ( 0.707 0.707 -5.844) 5.929 2.293 ( -2.269 -2.269 -4.995) 5.937 2.537 ( 4.629 4.629 -1.105) 6.639 2.628 ( -0.504 -0.504 -2.760) 2.850 2.664 ( -0.781 -0.781 -0.032) 1.105 2.746 ( -5.282 -5.282 -2.464) 7.866 3.032 ( 2.376 2.376 0.133) 3.363 3.067 ( -1.023 -1.023 3.173) 3.488 3.151 ( 0.526 0.526 -5.616) 5.665 3.162 ( -0.370 -0.370 -2.794) 2.843 8.760 ( -0.190 -0.190 1.307) 1.334 8.762 ( -0.369 -0.369 1.332) 1.430 9.438 ( 1.739 1.739 17.751) 17.921 9.453 ( 0.447 0.447 17.943) 17.954 9.886 ( -0.968 -0.968 1.483) 2.018 9.913 ( -3.640 -3.640 0.910) 5.227 15.693 ( -2.307 -2.307 55.137) 55.233 15.695 ( -2.415 -2.415 54.512) 54.619 20.589 ( 0.542 0.542 0.861) 1.153 20.674 ( -7.577 -7.577 2.027) 10.905 20.926 ( 0.176 0.176 -1.759) 1.777 20.955 ( -3.305 -3.305 -2.287) 5.203 21.336 ( 0.033 0.033 -2.507) 2.507 21.338 ( -0.220 -0.220 -2.290) 2.311 21.543 ( 0.294 0.294 0.361) 0.551 21.548 ( -0.250 -0.250 0.376) 0.516 21.663 ( 0.304 0.304 -1.734) 1.787 21.676 ( -1.294 -1.294 -2.498) 3.097 21.749 ( 0.108 0.108 0.368) 0.398 21.752 ( -0.330 -0.330 0.274) 0.541 23.138 ( 8.855 8.855 -13.557) 18.456 23.211 ( 1.142 1.142 -12.392) 12.497 47.579 ( 1.945 1.945 -8.055) 8.512 47.601 ( 0.533 0.533 -13.983) 14.003 47.709 ( 0.782 0.782 12.806) 12.854 47.783 ( -6.042 -6.042 8.083) 11.762 56.788 ( 0.193 0.193 1.318) 1.346 56.792 ( -0.186 -0.186 1.306) 1.332 57.094 ( -0.172 -0.172 -0.385) 0.456 57.094 ( -0.213 -0.213 -0.284) 0.415 ======================= Grid point 147 (31/50) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.697 ( 0.000 0.000 -1.344) 1.344 0.697 ( 0.000 0.000 -1.344) 1.344 0.938 ( 0.000 0.000 7.021) 7.021 0.938 ( 0.000 -0.000 7.021) 7.021 1.368 ( -0.000 0.000 -2.125) 2.125 1.368 ( 0.000 0.000 -2.125) 2.125 1.843 ( 0.000 0.000 -0.065) 0.065 1.843 ( 0.000 0.000 -0.065) 0.065 1.852 ( 0.000 0.000 8.815) 8.815 1.873 ( 0.000 0.000 20.806) 20.806 1.994 ( 0.000 0.000 -2.360) 2.360 2.056 ( 0.000 0.000 -3.813) 3.813 2.056 ( 0.000 0.000 -3.813) 3.813 2.095 ( 0.000 0.000 -0.905) 0.905 2.256 ( 0.000 0.000 -10.084) 10.084 2.341 ( 0.000 0.000 0.835) 0.835 2.432 ( 0.000 0.000 1.035) 1.035 2.432 ( 0.000 0.000 1.035) 1.035 2.640 ( 0.000 0.000 -3.370) 3.370 2.806 ( 0.000 0.000 -2.073) 2.073 2.806 ( 0.000 -0.000 -2.073) 2.073 3.246 ( -0.000 -0.000 1.652) 1.652 3.294 ( 0.000 0.000 1.957) 1.957 3.375 ( 0.000 0.000 -4.061) 4.061 8.834 ( 0.000 -0.000 1.380) 1.380 8.834 ( 0.000 0.000 1.380) 1.380 9.486 ( 0.000 -0.000 4.193) 4.193 9.486 ( -0.000 -0.000 4.193) 4.193 9.948 ( 0.000 0.000 -1.851) 1.851 10.134 ( -0.000 -0.000 -6.760) 6.760 17.257 ( -0.000 -0.000 39.468) 39.468 17.941 ( -0.000 -0.000 21.617) 21.617 20.503 ( 0.000 -0.000 3.731) 3.731 20.503 ( 0.000 0.000 3.731) 3.731 20.892 ( 0.000 0.000 -2.024) 2.024 20.892 ( -0.000 0.000 -2.024) 2.024 21.378 ( 0.000 0.000 0.164) 0.164 21.407 ( -0.000 -0.000 -0.646) 0.646 21.479 ( 0.000 -0.000 1.849) 1.849 21.479 ( -0.000 0.000 1.849) 1.849 21.554 ( 0.000 0.000 -0.047) 0.047 21.658 ( 0.000 0.000 1.367) 1.367 21.727 ( 0.000 0.000 0.251) 0.251 21.738 ( 0.000 0.000 -0.565) 0.565 22.976 ( -0.000 0.000 0.272) 0.272 22.976 ( 0.000 0.000 0.272) 0.272 47.265 ( 0.000 0.000 -7.220) 7.220 47.265 ( -0.000 -0.000 -7.220) 7.220 47.545 ( -0.000 -0.000 2.916) 2.916 49.122 ( 0.000 0.000 0.191) 0.191 56.787 ( 0.000 0.000 0.565) 0.565 56.787 ( 0.000 0.000 0.565) 0.565 57.097 ( 0.000 0.000 -0.349) 0.349 57.102 ( 0.000 0.000 0.256) 0.256 ======================= Grid point 148 (32/50) ======================= q-point: ( 0.14 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.734 ( 3.667 0.000 -0.569) 3.711 0.757 ( 5.325 0.000 -3.499) 6.371 0.993 ( 5.613 0.000 6.868) 8.870 1.014 ( 6.881 0.000 9.896) 12.054 1.356 ( -1.391 0.000 -1.615) 2.132 1.373 ( 1.086 0.000 -2.379) 2.615 1.786 ( -2.844 0.000 1.059) 3.034 1.828 ( -1.388 0.000 0.836) 1.621 1.878 ( -0.725 0.000 14.473) 14.491 1.890 ( 0.761 0.000 5.852) 5.901 2.008 ( 1.719 0.000 -2.498) 3.033 2.039 ( -0.339 0.000 1.787) 1.819 2.080 ( 2.234 0.000 -2.780) 3.567 2.123 ( 2.698 0.000 -3.353) 4.304 2.287 ( 3.223 0.000 -8.779) 9.352 2.345 ( 0.496 0.000 0.425) 0.653 2.408 ( -2.167 0.000 2.333) 3.184 2.438 ( 0.519 0.000 0.159) 0.543 2.687 ( 4.159 0.000 -4.178) 5.895 2.799 ( -0.820 0.000 -1.547) 1.751 2.807 ( 0.010 0.000 -2.847) 2.847 3.207 ( -4.488 0.000 1.280) 4.667 3.284 ( -0.564 0.000 2.008) 2.086 3.329 ( -4.278 0.000 -2.671) 5.044 8.832 ( -0.241 0.000 1.391) 1.412 8.833 ( -0.087 0.000 1.371) 1.373 9.494 ( 0.921 0.000 4.898) 4.984 9.512 ( 2.454 0.000 4.553) 5.172 9.949 ( 0.050 0.000 -1.685) 1.686 10.114 ( -2.021 0.000 -6.387) 6.699 17.202 ( -5.463 0.000 39.061) 39.441 17.732 ( -19.387 0.000 28.399) 34.386 20.620 ( 11.652 0.000 4.415) 12.460 20.672 ( 15.473 0.000 -0.817) 15.495 20.891 ( 0.025 0.000 -2.040) 2.040 20.907 ( 2.025 0.000 -2.700) 3.375 21.370 ( -0.883 0.000 -0.019) 0.883 21.429 ( 2.174 0.000 0.203) 2.183 21.489 ( 0.905 0.000 1.828) 2.040 21.505 ( 2.939 0.000 -0.047) 2.940 21.555 ( 0.235 0.000 -0.041) 0.238 21.653 ( -0.485 0.000 1.464) 1.542 21.732 ( 0.617 0.000 0.253) 0.667 21.737 ( -0.072 0.000 -0.533) 0.538 22.870 ( -11.208 0.000 -0.027) 11.208 22.900 ( -7.962 0.000 -0.674) 7.991 47.278 ( 1.233 0.000 -7.414) 7.516 47.283 ( 1.670 0.000 -7.543) 7.725 47.590 ( 4.772 0.000 3.364) 5.838 48.969 ( -15.060 0.000 2.706) 15.301 56.785 ( -0.218 0.000 0.505) 0.550 56.799 ( 0.980 0.000 0.356) 1.043 57.097 ( 0.028 0.000 -0.363) 0.364 57.103 ( 0.125 0.000 -0.113) 0.169 ======================= Grid point 149 (33/50) ======================= q-point: ( 0.29 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.823 ( 5.487 0.000 1.487) 5.685 0.870 ( 6.287 0.000 -3.781) 7.336 1.108 ( 1.413 0.000 10.416) 10.511 1.127 ( 7.532 0.000 6.339) 9.844 1.315 ( -2.424 0.000 -0.799) 2.552 1.443 ( 6.266 0.000 -0.468) 6.284 1.754 ( -0.357 0.000 -1.744) 1.780 1.775 ( -4.509 0.000 2.185) 5.010 1.841 ( -2.130 0.000 2.852) 3.559 1.873 ( -2.357 0.000 4.953) 5.485 2.055 ( 2.842 0.000 -2.099) 3.534 2.064 ( 2.220 0.000 4.689) 5.188 2.130 ( 2.941 0.000 -0.891) 3.073 2.204 ( 6.077 0.000 -1.984) 6.393 2.345 ( -1.972 0.000 2.785) 3.412 2.366 ( 4.496 0.000 -5.298) 6.948 2.375 ( 0.268 0.000 1.732) 1.752 2.446 ( 0.288 0.000 -2.224) 2.243 2.765 ( 3.478 0.000 -6.031) 6.961 2.776 ( -1.635 0.000 -0.215) 1.649 2.802 ( -0.661 0.000 -4.171) 4.223 3.084 ( -8.060 0.000 -0.172) 8.062 3.249 ( -3.143 0.000 0.604) 3.201 3.273 ( -0.777 0.000 2.211) 2.343 8.826 ( -0.286 0.000 1.414) 1.443 8.830 ( -0.259 0.000 1.361) 1.385 9.520 ( 1.748 0.000 6.374) 6.609 9.559 ( 2.021 0.000 5.622) 5.974 9.952 ( 0.445 0.000 -1.443) 1.510 10.065 ( -2.986 0.000 -5.214) 6.009 17.080 ( -6.571 0.000 38.283) 38.843 17.341 ( -19.403 0.000 36.274) 41.137 20.822 ( 5.077 0.000 3.981) 6.452 20.873 ( 0.567 0.000 -0.177) 0.594 20.993 ( 13.683 0.000 -4.917) 14.539 21.060 ( 17.646 0.000 -1.857) 17.743 21.348 ( -1.151 0.000 -0.663) 1.328 21.470 ( 1.756 0.000 2.455) 3.019 21.506 ( 0.662 0.000 1.462) 1.605 21.570 ( 1.516 0.000 0.033) 1.516 21.602 ( 5.626 0.000 -3.245) 6.495 21.648 ( 1.359 0.000 0.100) 1.363 21.735 ( -0.191 0.000 -0.477) 0.514 21.764 ( 4.132 0.000 -0.795) 4.208 22.564 ( -20.827 0.000 -0.737) 20.840 22.684 ( -14.801 0.000 -3.187) 15.140 47.307 ( 1.698 0.000 -7.887) 8.068 47.318 ( 1.762 0.000 -8.149) 8.338 47.723 ( 9.371 0.000 4.584) 10.433 48.619 ( -20.409 0.000 6.297) 21.358 56.783 ( 0.114 0.000 0.386) 0.402 56.813 ( 0.225 0.000 0.223) 0.317 57.098 ( 0.050 0.000 -0.428) 0.431 57.104 ( -0.044 0.000 -0.650) 0.652 ======================= Grid point 150 (34/50) ======================= q-point: ( 0.43 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.926 ( 4.917 0.000 3.564) 6.073 0.967 ( 2.316 0.000 0.311) 2.336 1.102 ( 0.502 0.000 4.907) 4.932 1.166 ( -3.916 0.000 1.623) 4.239 1.365 ( 8.089 0.000 3.494) 8.811 1.501 ( -3.520 0.000 3.845) 5.212 1.728 ( 2.205 0.000 2.459) 3.303 1.768 ( 1.580 0.000 -2.774) 3.192 1.804 ( -1.996 0.000 -1.843) 2.716 1.808 ( -4.388 0.000 3.851) 5.838 2.096 ( 1.162 0.000 -1.398) 1.818 2.097 ( 0.980 0.000 0.889) 1.323 2.192 ( 3.698 0.000 0.971) 3.824 2.262 ( -3.011 0.000 0.141) 3.015 2.363 ( 5.905 0.000 1.811) 6.177 2.403 ( 2.464 0.000 1.943) 3.138 2.411 ( -0.270 0.000 -1.379) 1.405 2.454 ( -0.265 0.000 -2.505) 2.519 2.744 ( -1.008 0.000 -0.832) 1.307 2.762 ( -2.303 0.000 -6.471) 6.869 2.836 ( 3.696 0.000 -3.993) 5.441 2.933 ( -6.981 0.000 -3.034) 7.612 3.228 ( 0.614 0.000 2.614) 2.685 3.252 ( -1.454 0.000 2.559) 2.943 8.823 ( -0.043 0.000 1.416) 1.417 8.825 ( -0.243 0.000 1.384) 1.405 9.555 ( 1.778 0.000 7.276) 7.490 9.576 ( -0.228 0.000 6.859) 6.863 9.970 ( 1.522 0.000 -1.906) 2.439 10.010 ( -2.677 0.000 -3.435) 4.355 16.996 ( -1.261 0.000 38.021) 38.042 17.065 ( -9.170 0.000 38.257) 39.341 20.861 ( 0.795 0.000 1.184) 1.426 20.870 ( -0.353 0.000 0.203) 0.408 21.187 ( 6.825 0.000 -2.297) 7.201 21.271 ( -1.951 0.000 -0.381) 1.988 21.473 ( 8.222 0.000 3.796) 9.056 21.492 ( 0.595 0.000 2.589) 2.657 21.534 ( 6.426 0.000 0.506) 6.446 21.606 ( -1.759 0.000 2.065) 2.713 21.649 ( 12.219 0.000 -2.746) 12.524 21.708 ( 1.497 0.000 -1.193) 1.914 21.732 ( 0.645 0.000 -0.701) 0.953 21.988 ( 17.736 0.000 -7.201) 19.142 22.112 ( -25.807 0.000 -1.856) 25.874 22.358 ( -19.271 0.000 -6.248) 20.259 47.334 ( 1.023 0.000 -8.349) 8.411 47.340 ( 0.465 0.000 -8.484) 8.496 47.943 ( 13.963 0.000 6.159) 15.261 48.248 ( -18.362 0.000 7.223) 19.732 56.791 ( 0.737 0.000 0.307) 0.798 56.807 ( -0.740 0.000 0.265) 0.786 57.099 ( 0.106 0.000 -0.580) 0.590 57.102 ( -0.166 0.000 -0.748) 0.766 ======================= Grid point 155 (35/50) ======================= q-point: ( 0.14 0.14 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.775 ( 3.930 3.930 0.147) 5.560 0.799 ( 4.260 4.260 -4.061) 7.265 1.027 ( 4.334 4.334 7.866) 9.972 1.087 ( 5.353 5.353 9.870) 12.439 1.364 ( 1.190 1.190 -1.680) 2.377 1.379 ( 0.683 0.683 -2.000) 2.221 1.753 ( -2.432 -2.432 2.639) 4.335 1.802 ( -2.141 -2.141 0.951) 3.174 1.870 ( -1.159 -1.159 5.857) 6.082 1.923 ( 1.775 1.775 8.194) 8.570 2.013 ( 0.905 0.905 -3.141) 3.391 2.058 ( 1.283 1.283 5.152) 5.462 2.060 ( 0.153 0.153 -3.517) 3.524 2.170 ( 3.347 3.347 -3.840) 6.095 2.320 ( 3.231 3.231 -6.880) 8.259 2.344 ( -0.116 -0.116 -0.075) 0.180 2.400 ( -1.546 -1.546 0.668) 2.286 2.412 ( -1.045 -1.045 1.816) 2.341 2.726 ( 3.255 3.255 -4.531) 6.460 2.791 ( -0.778 -0.778 -1.270) 1.680 2.808 ( -0.015 -0.015 -3.314) 3.314 3.187 ( -2.778 -2.778 0.928) 4.036 3.264 ( -1.429 -1.429 1.966) 2.820 3.293 ( -3.255 -3.255 -1.539) 4.854 8.824 ( -0.482 -0.482 1.306) 1.473 8.835 ( -0.143 -0.143 1.401) 1.415 9.517 ( 1.772 1.772 5.812) 6.330 9.532 ( 2.437 2.437 4.949) 6.031 9.947 ( -0.137 -0.137 -1.466) 1.479 10.096 ( -1.886 -1.886 -5.999) 6.565 17.146 ( -5.516 -5.516 38.634) 39.413 17.563 ( -15.966 -15.966 32.239) 39.359 20.540 ( 1.629 1.629 3.284) 4.011 20.853 ( 3.823 3.823 0.494) 5.429 20.890 ( -0.126 -0.126 -1.492) 1.503 21.005 ( 13.083 13.083 -5.398) 19.273 21.362 ( -0.802 -0.802 -0.217) 1.155 21.470 ( 3.362 3.362 1.335) 4.939 21.491 ( 0.404 0.404 2.740) 2.799 21.550 ( 6.427 6.427 -2.916) 9.545 21.556 ( 0.144 0.144 -0.108) 0.230 21.651 ( -0.195 -0.195 1.431) 1.457 21.735 ( 0.371 0.371 0.282) 0.595 21.736 ( -0.113 -0.113 -0.528) 0.552 22.604 ( -18.723 -18.723 -1.121) 26.502 22.993 ( 0.663 0.663 -1.027) 1.391 47.286 ( 0.959 0.959 -7.660) 7.779 47.299 ( 1.414 1.414 -7.702) 7.958 47.629 ( 4.096 4.096 3.804) 6.930 48.838 ( -12.978 -12.978 4.469) 18.890 56.787 ( 0.017 0.017 0.447) 0.448 56.804 ( 0.541 0.541 0.232) 0.800 57.097 ( -0.024 -0.024 -0.371) 0.372 57.104 ( 0.020 0.020 -0.325) 0.326 ======================= Grid point 156 (36/50) ======================= q-point: ( 0.29 0.14 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.865 ( 5.298 4.278 1.695) 7.017 0.902 ( 6.203 3.170 -3.386) 7.746 1.123 ( 2.410 2.375 9.004) 9.618 1.159 ( 4.043 1.871 6.384) 7.785 1.353 ( -1.446 4.002 -0.222) 4.261 1.462 ( 6.793 1.540 0.818) 7.013 1.710 ( -2.758 -2.781 1.710) 4.274 1.761 ( -1.657 -3.115 1.619) 3.882 1.828 ( -2.590 0.689 1.224) 2.946 1.924 ( -1.530 3.304 3.174) 4.830 2.049 ( 2.577 -0.333 -2.164) 3.382 2.069 ( 1.233 -0.044 -0.601) 1.372 2.114 ( 3.609 -0.338 2.287) 4.286 2.232 ( 3.132 1.678 -2.673) 4.446 2.333 ( -1.493 -1.304 1.577) 2.533 2.365 ( 0.168 -0.424 2.680) 2.719 2.387 ( 1.823 -0.247 -0.700) 1.968 2.431 ( 3.233 1.099 -4.686) 5.798 2.765 ( -1.363 -0.282 -1.037) 1.736 2.788 ( 1.972 1.185 -5.399) 5.869 2.801 ( -0.321 -0.020 -3.303) 3.318 3.089 ( -7.160 0.399 -0.608) 7.197 3.234 ( -2.126 -1.845 0.779) 2.921 3.249 ( -0.565 -2.030 2.169) 3.024 8.816 ( -0.339 -0.770 1.257) 1.513 8.828 ( -0.509 -0.427 1.346) 1.501 9.554 ( 2.221 3.229 7.429) 8.400 9.587 ( 2.632 2.923 6.348) 7.468 9.946 ( 0.184 -0.597 -1.082) 1.249 10.050 ( -2.801 -1.558 -4.780) 5.755 17.022 ( -6.711 -5.687 37.793) 38.803 17.231 ( -16.896 -10.663 36.951) 42.007 20.685 ( 12.298 -9.762 3.090) 16.003 20.877 ( -0.018 0.300 -0.356) 0.466 20.898 ( 1.899 -1.526 -1.886) 3.082 21.209 ( 6.909 4.803 -3.185) 8.997 21.339 ( -1.624 -0.635 -0.693) 1.876 21.493 ( -0.247 -0.494 3.870) 3.910 21.512 ( 1.169 1.033 0.783) 1.745 21.564 ( 0.740 -0.404 -0.069) 0.846 21.640 ( -0.463 0.388 1.417) 1.541 21.728 ( 0.567 1.991 -0.686) 2.181 21.734 ( 0.525 1.108 -0.434) 1.301 21.844 ( 20.177 16.380 -6.206) 26.719 22.204 ( -22.783 -23.348 -3.193) 32.778 22.912 ( -9.224 10.042 -2.785) 13.917 47.310 ( 1.501 0.466 -8.106) 8.257 47.327 ( 1.365 0.800 -8.162) 8.314 47.744 ( 8.132 2.195 5.014) 9.803 48.534 ( -17.910 -8.553 7.003) 21.047 56.787 ( 0.101 0.315 0.332) 0.468 56.812 ( 0.134 -0.008 0.173) 0.219 57.096 ( -0.009 -0.134 -0.420) 0.441 57.103 ( -0.118 -0.151 -0.602) 0.632 ======================= Grid point 157 (37/50) ======================= q-point: ( 0.43 0.14 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.962 ( 4.633 3.731 3.099) 6.708 1.002 ( 2.443 3.531 0.566) 4.331 1.118 ( 0.738 1.568 4.152) 4.499 1.185 ( -3.538 1.970 2.160) 4.590 1.399 ( 7.125 3.294 3.942) 8.783 1.528 ( -3.356 2.505 4.376) 6.057 1.667 ( 1.415 -4.580 2.457) 5.386 1.726 ( -3.053 -4.430 2.243) 5.829 1.821 ( 2.298 3.550 -2.298) 4.813 1.879 ( -3.093 3.917 -0.214) 4.995 2.088 ( 1.149 -0.587 -1.718) 2.148 2.090 ( 0.718 -0.681 -1.293) 1.628 2.181 ( 3.433 -1.155 0.325) 3.636 2.241 ( -2.568 -1.967 -0.462) 3.267 2.339 ( 2.183 -2.712 0.551) 3.525 2.367 ( -0.603 -3.258 -0.466) 3.346 2.436 ( 4.056 2.358 3.344) 5.761 2.485 ( 0.594 3.014 -1.447) 3.396 2.738 ( -0.424 -0.395 -1.048) 1.198 2.764 ( -2.330 -0.058 -4.510) 5.077 2.850 ( 3.744 1.494 -4.301) 5.895 2.949 ( -6.850 1.649 -3.285) 7.774 3.220 ( 0.447 -1.027 2.166) 2.439 3.236 ( -0.918 -1.600 2.233) 2.896 8.813 ( 0.048 -0.855 1.256) 1.521 8.818 ( -0.449 -0.724 1.286) 1.543 9.595 ( 1.897 3.935 8.393) 9.462 9.615 ( 0.138 3.825 7.849) 8.732 9.960 ( 1.366 -1.025 -1.424) 2.224 9.998 ( -2.554 -1.254 -2.944) 4.094 16.934 ( -1.679 -6.144 37.466) 38.003 16.989 ( -8.007 -7.474 37.859) 39.412 20.849 ( 2.590 -1.892 2.265) 3.927 20.870 ( -0.552 -0.066 0.424) 0.699 21.059 ( 15.485 -13.462 -1.248) 20.556 21.262 ( -3.791 -1.421 -0.362) 4.064 21.335 ( 4.157 -5.092 -0.913) 6.636 21.456 ( -4.929 -7.586 4.809) 10.245 21.534 ( 1.498 0.278 -0.315) 1.556 21.570 ( -1.109 -2.084 0.288) 2.378 21.635 ( 0.664 0.031 -0.561) 0.870 21.697 ( -4.296 -4.060 -3.079) 6.664 21.749 ( 1.116 0.566 0.049) 1.253 21.829 ( -12.205 -10.941 -3.237) 16.707 22.271 ( 22.706 21.333 -7.118) 31.958 22.656 ( -17.521 17.439 -5.127) 25.247 47.335 ( 0.998 0.171 -8.470) 8.530 47.343 ( 0.245 0.277 -8.505) 8.514 47.936 ( 12.306 -0.627 6.530) 13.945 48.206 ( -16.273 -4.204 7.560) 18.429 56.794 ( 0.617 0.228 0.260) 0.708 56.807 ( -0.636 0.011 0.223) 0.674 57.097 ( 0.083 -0.215 -0.513) 0.562 57.100 ( -0.182 -0.224 -0.616) 0.680 ======================= Grid point 163 (38/50) ======================= q-point: ( 0.29 0.29 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.972 ( 6.243 6.243 3.342) 9.441 0.977 ( 4.864 4.864 -3.305) 7.632 1.160 ( -0.144 -0.144 4.054) 4.060 1.207 ( 4.208 4.208 7.976) 9.952 1.438 ( 2.862 2.862 -0.413) 4.068 1.481 ( 1.627 1.627 5.263) 5.744 1.678 ( -1.443 -1.443 3.279) 3.863 1.683 ( -4.158 -4.158 3.067) 6.633 1.846 ( 1.364 1.364 -1.793) 2.634 1.973 ( 1.074 1.074 3.010) 3.372 2.051 ( 0.942 0.942 -4.435) 4.630 2.066 ( 0.285 0.285 -3.405) 3.429 2.128 ( 1.177 1.177 0.801) 1.847 2.236 ( -1.359 -1.359 -1.435) 2.398 2.290 ( -2.754 -2.754 -1.311) 4.109 2.335 ( -2.253 -2.253 -0.833) 3.293 2.410 ( 3.730 3.730 6.733) 8.554 2.500 ( 4.500 4.500 -3.784) 7.404 2.749 ( -1.367 -1.367 1.473) 2.430 2.785 ( -1.214 -1.214 -4.766) 5.066 2.829 ( 2.631 2.631 -4.350) 5.724 3.082 ( -2.133 -2.133 -1.861) 3.545 3.177 ( -2.493 -2.493 0.940) 3.648 3.224 ( -1.008 -1.008 1.989) 2.447 8.802 ( -0.603 -0.603 1.101) 1.393 8.815 ( -0.816 -0.816 1.190) 1.657 9.622 ( 3.669 3.669 9.523) 10.845 9.657 ( 3.798 3.798 8.074) 9.698 9.934 ( -0.550 -0.550 -0.271) 0.824 10.012 ( -2.335 -2.335 -3.414) 4.750 16.893 ( -7.040 -7.040 36.753) 38.078 16.999 ( -12.224 -12.224 37.433) 41.232 20.593 ( 0.905 0.905 1.953) 2.335 20.880 ( -0.471 -0.471 -0.033) 0.668 20.886 ( 0.286 0.286 -0.958) 1.040 21.261 ( 1.662 1.662 -2.583) 3.492 21.325 ( -1.037 -1.037 -1.031) 1.793 21.412 ( -10.648 -10.648 6.998) 16.605 21.528 ( 0.717 0.717 0.176) 1.029 21.559 ( -0.057 -0.057 -0.251) 0.263 21.642 ( -0.124 -0.124 0.754) 0.774 21.698 ( -4.189 -4.189 -3.861) 7.071 21.749 ( 0.294 0.294 0.273) 0.497 21.833 ( -10.998 -10.998 -3.763) 16.003 22.256 ( 22.919 22.919 -8.258) 33.448 23.005 ( -0.141 -0.141 -4.414) 4.418 47.324 ( 0.920 0.920 -8.474) 8.573 47.342 ( 0.667 0.667 -8.389) 8.442 47.808 ( 4.758 4.758 6.142) 9.110 48.330 ( -12.155 -12.155 8.054) 18.983 56.792 ( 0.251 0.251 0.231) 0.424 56.812 ( -0.099 -0.099 0.135) 0.194 57.094 ( -0.139 -0.139 -0.384) 0.432 57.099 ( -0.247 -0.247 -0.462) 0.580 ======================= Grid point 164 (39/50) ======================= q-point: ( 0.43 0.29 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.054 ( 3.733 5.351 0.373) 6.535 1.089 ( 2.699 5.477 1.995) 6.424 1.153 ( 2.065 1.892 2.306) 3.628 1.237 ( -2.863 3.525 4.097) 6.116 1.466 ( 3.980 2.619 5.578) 7.336 1.560 ( 2.951 -1.236 3.755) 4.933 1.579 ( -4.251 -3.349 4.749) 7.200 1.646 ( -3.359 -3.091 3.946) 6.033 1.894 ( 3.484 4.221 -2.513) 6.022 1.954 ( -2.488 4.035 -0.150) 4.743 2.079 ( 0.991 -0.354 -3.238) 3.405 2.082 ( 0.964 0.138 -3.605) 3.735 2.151 ( 1.697 -1.830 -2.268) 3.372 2.196 ( -2.593 -2.766 -1.092) 3.946 2.262 ( 0.293 -4.902 -1.222) 5.061 2.291 ( -2.249 -4.537 -1.648) 5.325 2.499 ( 4.902 4.154 5.440) 8.419 2.555 ( 0.091 4.006 0.460) 4.034 2.729 ( 0.034 -0.827 1.272) 1.518 2.754 ( -1.908 -1.018 -1.994) 2.942 2.894 ( 4.399 3.264 -4.888) 7.341 2.995 ( -5.912 3.090 -3.665) 7.611 3.174 ( 1.284 -3.746 1.003) 4.085 3.202 ( -1.425 -2.119 1.452) 2.937 8.796 ( -0.040 -0.847 1.035) 1.338 8.801 ( -0.574 -0.939 1.066) 1.532 9.683 ( 2.533 4.885 10.573) 11.919 9.703 ( 0.727 5.000 9.883) 11.099 9.935 ( 0.910 -1.464 -0.100) 1.727 9.967 ( -2.256 -1.883 -1.424) 3.266 16.795 ( -2.516 -7.586 36.176) 37.049 16.823 ( -5.701 -8.985 36.701) 38.212 20.715 ( 11.068 -10.411 2.430) 15.389 20.860 ( -2.176 -1.720 1.787) 3.299 20.903 ( 2.123 -1.869 -1.972) 3.448 21.087 ( -18.184 -17.382 0.505) 25.161 21.289 ( 1.234 -0.695 -1.908) 2.376 21.311 ( -1.099 -1.965 -1.251) 2.576 21.541 ( 0.731 0.464 -0.047) 0.867 21.555 ( -0.571 0.008 -0.196) 0.604 21.635 ( -0.353 -0.191 -1.405) 1.461 21.641 ( -0.872 -0.993 -2.060) 2.447 21.754 ( 0.327 0.114 0.216) 0.408 21.763 ( -0.858 -0.633 -0.080) 1.069 22.646 ( 17.841 17.249 -7.936) 26.054 22.910 ( -9.831 9.035 -6.378) 14.797 47.341 ( 0.737 0.373 -8.729) 8.768 47.349 ( -0.029 0.246 -8.672) 8.676 47.927 ( 7.928 -0.063 7.427) 10.864 48.106 ( -11.054 -5.816 8.212) 14.949 56.798 ( 0.425 0.227 0.166) 0.509 56.807 ( -0.425 -0.024 0.149) 0.451 57.092 ( 0.017 -0.254 -0.324) 0.412 57.094 ( -0.200 -0.300 -0.332) 0.490 ======================= Grid point 171 (40/50) ======================= q-point: ( 0.43 0.43 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.135 ( 2.903 2.903 -2.158) 4.638 1.161 ( 0.259 0.259 -1.086) 1.146 1.220 ( 6.457 6.457 4.931) 10.378 1.299 ( 0.946 0.946 4.687) 4.875 1.436 ( -2.043 -2.043 6.204) 6.844 1.492 ( -5.517 -5.517 5.525) 9.561 1.578 ( 3.013 3.013 5.248) 6.760 1.622 ( -1.261 -1.261 6.405) 6.649 1.974 ( 3.872 3.872 -1.032) 5.573 2.012 ( 0.900 0.900 1.582) 2.030 2.084 ( 1.313 1.313 -4.375) 4.752 2.096 ( 1.138 1.138 -5.491) 5.722 2.124 ( -0.801 -0.801 -5.876) 5.984 2.142 ( -2.808 -2.808 -2.402) 4.641 2.183 ( -2.348 -2.348 -1.901) 3.826 2.208 ( -3.863 -3.863 -2.533) 6.022 2.580 ( 3.917 3.917 4.178) 6.938 2.614 ( 1.239 1.239 0.982) 2.008 2.708 ( -0.586 -0.586 3.795) 3.884 2.727 ( -1.758 -1.758 1.196) 2.759 2.971 ( 4.691 4.691 -4.644) 8.098 3.042 ( -0.295 -0.295 -4.691) 4.710 3.108 ( -1.022 -1.022 0.876) 1.690 3.151 ( -3.205 -3.205 0.362) 4.547 8.785 ( -0.265 -0.265 0.917) 0.991 8.787 ( -0.483 -0.483 0.927) 1.152 9.762 ( 3.042 3.042 11.700) 12.466 9.776 ( 1.960 1.960 11.472) 11.802 9.914 ( -0.368 -0.368 1.037) 1.160 9.931 ( -1.811 -1.811 0.574) 2.625 16.686 ( -3.208 -3.208 35.172) 35.464 16.693 ( -4.022 -4.022 35.421) 35.874 20.606 ( -0.028 -0.028 0.610) 0.611 20.719 ( -11.034 -11.034 1.952) 15.727 20.894 ( 0.117 0.117 -1.197) 1.208 20.906 ( -1.865 -1.865 -2.062) 3.348 21.287 ( 0.212 0.212 -1.854) 1.878 21.294 ( -0.496 -0.496 -1.685) 1.825 21.550 ( 0.410 0.410 0.228) 0.623 21.555 ( -0.094 -0.094 0.237) 0.272 21.631 ( 0.015 0.015 -1.610) 1.610 21.634 ( -0.241 -0.241 -0.839) 0.906 21.756 ( 0.093 0.093 0.253) 0.285 21.758 ( -0.141 -0.141 0.211) 0.291 22.899 ( 9.321 9.321 -8.247) 15.549 22.991 ( -0.379 -0.379 -7.650) 7.668 47.348 ( 0.312 0.312 -8.954) 8.965 47.351 ( -0.011 -0.011 -8.911) 8.911 47.943 ( 1.996 1.996 8.292) 8.759 48.005 ( -4.570 -4.570 8.578) 10.740 56.802 ( 0.196 0.196 0.101) 0.294 56.805 ( -0.136 -0.136 0.101) 0.217 57.089 ( -0.081 -0.081 -0.132) 0.175 57.090 ( -0.169 -0.169 -0.119) 0.266 ======================= Grid point 196 (41/50) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.668 ( 0.000 0.000 0.000) 0.000 0.668 ( -0.000 0.000 0.000) 0.000 1.055 ( 0.000 0.000 0.000) 0.000 1.055 ( 0.000 0.000 0.000) 0.000 1.321 ( 0.000 0.000 0.000) 0.000 1.321 ( 0.000 0.000 0.000) 0.000 1.840 ( 0.000 0.000 0.000) 0.000 1.840 ( 0.000 0.000 0.000) 0.000 1.967 ( -0.000 -0.000 0.000) 0.000 2.013 ( 0.000 -0.000 0.000) 0.000 2.013 ( -0.000 -0.000 0.000) 0.000 2.046 ( 0.000 0.000 0.000) 0.000 2.047 ( -0.000 -0.000 -0.000) 0.000 2.047 ( 0.000 0.000 0.000) 0.000 2.188 ( 0.000 0.000 0.000) 0.000 2.350 ( 0.000 0.000 0.000) 0.000 2.441 ( -0.000 0.000 0.000) 0.000 2.441 ( 0.000 0.000 0.000) 0.000 2.552 ( 0.000 0.000 -0.000) 0.000 2.787 ( -0.000 -0.000 0.000) 0.000 2.787 ( 0.000 0.000 0.000) 0.000 3.264 ( -0.000 0.000 0.000) 0.000 3.315 ( 0.000 0.000 0.000) 0.000 3.329 ( 0.000 0.000 0.000) 0.000 8.849 ( 0.000 0.000 0.000) 0.000 8.849 ( 0.000 0.000 0.000) 0.000 9.532 ( 0.000 0.000 0.000) 0.000 9.532 ( -0.000 0.000 0.000) 0.000 9.928 ( -0.000 -0.000 0.000) 0.000 10.064 ( 0.000 0.000 0.000) 0.000 17.689 ( -0.000 0.000 0.000) 0.000 18.180 ( 0.000 0.000 0.000) 0.000 20.547 ( 0.000 0.000 0.000) 0.000 20.547 ( 0.000 0.000 0.000) 0.000 20.866 ( 0.000 0.000 -0.000) 0.000 20.866 ( 0.000 0.000 -0.000) 0.000 21.380 ( 0.000 0.000 0.000) 0.000 21.400 ( -0.000 0.000 0.000) 0.000 21.500 ( -0.000 0.000 0.000) 0.000 21.500 ( 0.000 0.000 0.000) 0.000 21.553 ( 0.000 0.000 0.000) 0.000 21.674 ( -0.000 -0.000 0.000) 0.000 21.730 ( 0.000 0.000 0.000) 0.000 21.731 ( 0.000 0.000 0.000) 0.000 22.980 ( -0.000 0.000 0.000) 0.000 22.980 ( 0.000 0.000 0.000) 0.000 47.186 ( -0.000 0.000 0.000) 0.000 47.186 ( -0.000 0.000 0.000) 0.000 47.577 ( 0.000 0.000 0.000) 0.000 49.124 ( 0.000 0.000 0.000) 0.000 56.793 ( 0.000 0.000 0.000) 0.000 56.793 ( -0.000 0.000 0.000) 0.000 57.093 ( -0.000 0.000 0.000) 0.000 57.104 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 198 (42/50) ======================= q-point: ( 0.14 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.714 ( 4.655 0.000 0.000) 4.655 0.719 ( 5.131 0.000 0.000) 5.131 1.106 ( 5.195 0.000 0.000) 5.195 1.174 ( 11.385 0.000 0.000) 11.385 1.304 ( -1.865 0.000 -0.000) 1.865 1.315 ( -0.851 0.000 0.000) 0.851 1.785 ( -4.403 0.000 0.000) 4.403 1.830 ( -1.113 0.000 0.000) 1.113 1.967 ( -0.579 0.000 -0.000) 0.579 1.988 ( -5.673 0.000 0.000) 5.673 2.010 ( 1.505 0.000 -0.000) 1.505 2.022 ( 1.044 0.000 0.000) 1.044 2.055 ( 1.340 0.000 0.000) 1.340 2.147 ( 7.264 0.000 0.000) 7.264 2.196 ( 1.214 0.000 0.000) 1.214 2.351 ( 0.160 0.000 0.000) 0.160 2.438 ( -0.312 0.000 -0.000) 0.312 2.485 ( 3.772 0.000 -0.000) 3.772 2.558 ( 0.419 0.000 -0.000) 0.419 2.782 ( -0.507 0.000 0.000) 0.507 2.786 ( -0.128 0.000 0.000) 0.128 3.221 ( -4.964 0.000 0.000) 4.964 3.300 ( -2.654 0.000 -0.000) 2.654 3.306 ( -0.485 0.000 -0.000) 0.485 8.847 ( -0.229 0.000 0.000) 0.229 8.849 ( -0.096 0.000 0.000) 0.096 9.549 ( 1.737 0.000 0.000) 1.737 9.563 ( 2.877 0.000 0.000) 2.877 9.930 ( 0.226 0.000 0.000) 0.226 10.047 ( -1.668 0.000 0.000) 1.668 17.629 ( -5.897 0.000 0.000) 5.897 18.038 ( -13.848 0.000 0.000) 13.848 20.667 ( 11.968 0.000 0.000) 11.968 20.676 ( 13.474 0.000 0.000) 13.474 20.868 ( 0.136 0.000 0.000) 0.136 20.869 ( 0.247 0.000 -0.000) 0.247 21.370 ( -1.106 0.000 0.000) 1.106 21.429 ( 3.346 0.000 0.000) 3.346 21.508 ( 0.672 0.000 -0.000) 0.672 21.509 ( 0.862 0.000 0.000) 0.862 21.555 ( 0.283 0.000 0.000) 0.283 21.670 ( -0.378 0.000 0.000) 0.378 21.731 ( -0.039 0.000 -0.000) 0.039 21.735 ( 0.586 0.000 0.000) 0.586 22.870 ( -11.534 0.000 0.000) 11.534 22.893 ( -9.060 0.000 0.000) 9.060 47.195 ( 0.984 0.000 0.000) 0.984 47.199 ( 1.306 0.000 0.000) 1.306 47.628 ( 5.328 0.000 0.000) 5.328 48.997 ( -12.776 0.000 0.000) 12.776 56.790 ( -0.281 0.000 0.000) 0.281 56.804 ( 0.886 0.000 0.000) 0.886 57.093 ( -0.008 0.000 0.000) 0.008 57.101 ( -0.323 0.000 0.000) 0.323 ======================= Grid point 200 (43/50) ======================= q-point: ( 0.29 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.829 ( 7.185 0.000 0.000) 7.185 0.841 ( 7.246 0.000 0.000) 7.246 1.240 ( 8.778 0.000 -0.000) 8.778 1.250 ( -3.797 0.000 0.000) 3.797 1.275 ( -3.665 0.000 0.000) 3.665 1.419 ( 12.822 0.000 -0.000) 12.822 1.720 ( -1.879 0.000 -0.000) 1.879 1.799 ( -2.054 0.000 -0.000) 2.054 1.857 ( -7.608 0.000 0.000) 7.608 1.932 ( -3.022 0.000 0.000) 3.022 2.050 ( 1.745 0.000 0.000) 1.745 2.051 ( 2.326 0.000 -0.000) 2.326 2.106 ( 3.799 0.000 0.000) 3.799 2.229 ( 1.806 0.000 0.000) 1.806 2.289 ( 7.558 0.000 0.000) 7.558 2.358 ( 0.586 0.000 0.000) 0.586 2.425 ( -1.128 0.000 -0.000) 1.128 2.557 ( -0.864 0.000 -0.000) 0.864 2.560 ( 4.429 0.000 0.000) 4.429 2.772 ( -0.423 0.000 0.000) 0.423 2.782 ( -0.298 0.000 0.000) 0.298 3.081 ( -9.613 0.000 -0.000) 9.613 3.257 ( -1.324 0.000 -0.000) 1.324 3.297 ( -0.611 0.000 0.000) 0.611 8.842 ( -0.275 0.000 0.000) 0.275 8.845 ( -0.255 0.000 0.000) 0.255 9.592 ( 2.604 0.000 0.000) 2.604 9.621 ( 2.754 0.000 0.000) 2.754 9.937 ( 0.499 0.000 0.000) 0.499 10.009 ( -2.167 0.000 0.000) 2.167 17.498 ( -6.964 0.000 0.000) 6.964 17.732 ( -16.591 0.000 0.000) 16.591 20.871 ( 0.146 0.000 0.000) 0.146 20.873 ( 0.172 0.000 -0.000) 0.172 20.939 ( 14.804 0.000 0.000) 14.804 21.031 ( 23.245 0.000 0.000) 23.245 21.340 ( -1.795 0.000 0.000) 1.795 21.518 ( 0.376 0.000 0.000) 0.376 21.522 ( 0.296 0.000 -0.000) 0.296 21.540 ( 8.699 0.000 -0.000) 8.699 21.571 ( 1.527 0.000 0.000) 1.527 21.659 ( -0.801 0.000 -0.000) 0.801 21.729 ( -0.188 0.000 -0.000) 0.188 21.758 ( 2.396 0.000 0.000) 2.396 22.557 ( -21.339 0.000 0.000) 21.339 22.648 ( -16.600 0.000 0.000) 16.600 47.219 ( 1.345 0.000 0.000) 1.345 47.227 ( 1.398 0.000 0.000) 1.398 47.775 ( 10.297 0.000 0.000) 10.297 48.687 ( -18.888 0.000 0.000) 18.888 56.787 ( 0.055 0.000 0.000) 0.055 56.816 ( 0.223 0.000 0.000) 0.223 57.092 ( -0.049 0.000 0.000) 0.049 57.095 ( -0.295 0.000 -0.000) 0.295 ======================= Grid point 202 (44/50) ======================= q-point: ( 0.43 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.962 ( 5.857 0.000 0.000) 5.857 0.968 ( 5.227 0.000 0.000) 5.227 1.171 ( -3.691 0.000 0.000) 3.691 1.185 ( -4.927 0.000 0.000) 4.927 1.420 ( 9.764 0.000 0.000) 9.764 1.560 ( -1.677 0.000 -0.000) 1.677 1.718 ( 1.335 0.000 -0.000) 1.335 1.756 ( -2.406 0.000 0.000) 2.406 1.766 ( 1.505 0.000 0.000) 1.505 1.856 ( -5.066 0.000 0.000) 5.066 2.079 ( 1.088 0.000 0.000) 1.088 2.083 ( 0.797 0.000 -0.000) 0.797 2.183 ( 3.994 0.000 0.000) 3.994 2.238 ( -1.345 0.000 -0.000) 1.345 2.372 ( 1.005 0.000 0.000) 1.005 2.398 ( -1.635 0.000 -0.000) 1.635 2.421 ( 6.208 0.000 0.000) 6.208 2.515 ( -3.656 0.000 -0.000) 3.656 2.680 ( 8.764 0.000 0.000) 8.764 2.769 ( 0.155 0.000 -0.000) 0.155 2.775 ( -0.391 0.000 0.000) 0.391 2.877 ( -11.400 0.000 0.000) 11.400 3.256 ( 0.971 0.000 0.000) 0.971 3.280 ( -1.263 0.000 0.000) 1.263 8.839 ( -0.052 0.000 0.000) 0.052 8.840 ( -0.221 0.000 0.000) 0.221 9.637 ( 1.850 0.000 -0.000) 1.850 9.652 ( 0.410 0.000 0.000) 0.410 9.949 ( 0.895 0.000 0.000) 0.895 9.972 ( -1.592 0.000 0.000) 1.592 17.411 ( -1.216 0.000 0.000) 1.216 17.481 ( -8.944 0.000 0.000) 8.944 20.873 ( 0.123 0.000 0.000) 0.123 20.875 ( -0.027 0.000 -0.000) 0.027 21.159 ( 8.197 0.000 0.000) 8.197 21.265 ( -3.269 0.000 0.000) 3.269 21.522 ( 0.073 0.000 0.000) 0.073 21.523 ( -0.053 0.000 -0.000) 0.053 21.550 ( 27.471 0.000 0.000) 27.471 21.606 ( 1.937 0.000 -0.000) 1.937 21.639 ( -1.444 0.000 0.000) 1.444 21.687 ( 3.747 0.000 0.000) 3.747 21.723 ( -0.325 0.000 0.000) 0.325 21.911 ( 16.011 0.000 0.000) 16.011 22.091 ( -26.999 0.000 0.000) 26.999 22.289 ( -20.829 0.000 0.000) 20.829 47.240 ( 0.800 0.000 0.000) 0.800 47.245 ( 0.383 0.000 0.000) 0.383 48.012 ( 14.838 0.000 0.000) 14.838 48.328 ( -18.438 0.000 0.000) 18.438 56.794 ( 0.731 0.000 0.000) 0.731 56.810 ( -0.756 0.000 0.000) 0.756 57.091 ( -0.071 0.000 -0.000) 0.071 57.091 ( -0.059 0.000 0.000) 0.059 ======================= Grid point 212 (45/50) ======================= q-point: ( 0.14 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.754 ( 4.160 4.160 0.000) 5.883 0.771 ( 5.064 5.064 0.000) 7.162 1.155 ( 4.993 4.993 0.000) 7.062 1.271 ( 9.561 9.561 0.000) 13.521 1.280 ( -1.929 -1.929 -0.000) 2.728 1.326 ( 0.261 0.261 -0.000) 0.369 1.750 ( -3.405 -3.405 0.000) 4.816 1.810 ( -1.625 -1.625 0.000) 2.298 1.956 ( -3.542 -3.542 0.000) 5.009 1.977 ( 0.493 0.493 0.000) 0.697 2.019 ( 0.237 0.237 -0.000) 0.335 2.020 ( 1.201 1.201 -0.000) 1.698 2.051 ( 0.094 0.094 0.000) 0.132 2.207 ( 1.177 1.177 0.000) 1.664 2.218 ( 6.141 6.141 0.000) 8.684 2.343 ( -0.621 -0.621 0.000) 0.878 2.406 ( -1.684 -1.684 -0.000) 2.382 2.531 ( 2.997 2.997 -0.000) 4.239 2.566 ( 0.738 0.738 0.000) 1.044 2.781 ( -0.270 -0.270 0.000) 0.382 2.782 ( -0.168 -0.168 0.000) 0.238 3.198 ( -3.244 -3.244 0.000) 4.587 3.275 ( -2.200 -2.200 -0.000) 3.112 3.287 ( -1.249 -1.249 -0.000) 1.766 8.839 ( -0.526 -0.526 0.000) 0.743 8.850 ( -0.157 -0.157 0.000) 0.223 9.583 ( 2.765 2.765 0.000) 3.911 9.587 ( 2.963 2.963 0.000) 4.190 9.931 ( 0.097 0.097 0.000) 0.137 10.031 ( -1.543 -1.543 0.000) 2.182 17.569 ( -5.968 -5.968 0.000) 8.440 17.910 ( -12.598 -12.598 0.000) 17.817 20.578 ( 1.328 1.328 0.000) 1.878 20.870 ( 0.142 0.142 -0.000) 0.201 20.871 ( 0.197 0.197 -0.000) 0.279 20.937 ( 15.486 15.486 0.000) 21.900 21.360 ( -1.013 -1.013 0.000) 1.433 21.494 ( 7.666 7.666 0.000) 10.841 21.512 ( 0.469 0.469 -0.000) 0.663 21.522 ( 1.105 1.105 -0.000) 1.563 21.555 ( 0.078 0.078 0.000) 0.110 21.668 ( -0.294 -0.294 0.000) 0.415 21.730 ( -0.132 -0.132 -0.000) 0.187 21.738 ( 0.379 0.379 -0.000) 0.536 22.592 ( -19.672 -19.672 0.000) 27.820 22.983 ( -0.079 -0.079 0.000) 0.112 47.201 ( 0.740 0.740 -0.000) 1.047 47.212 ( 1.148 1.148 -0.000) 1.624 47.671 ( 4.622 4.622 0.000) 6.537 48.885 ( -11.311 -11.311 -0.000) 15.996 56.791 ( -0.054 -0.054 0.000) 0.076 56.807 ( 0.479 0.479 0.000) 0.678 57.091 ( -0.135 -0.135 0.000) 0.191 57.099 ( -0.142 -0.142 0.000) 0.201 ======================= Grid point 214 (46/50) ======================= q-point: ( 0.29 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.858 ( 6.490 3.193 0.000) 7.233 0.892 ( 7.314 4.892 0.000) 8.799 1.230 ( -3.378 -1.309 0.000) 3.623 1.284 ( 8.402 4.398 0.000) 9.483 1.307 ( -2.716 2.297 -0.000) 3.557 1.482 ( 11.229 6.353 -0.000) 12.901 1.690 ( -2.018 -3.044 -0.000) 3.652 1.774 ( -2.276 -2.522 0.000) 3.397 1.859 ( -6.293 -0.086 0.000) 6.293 1.954 ( -2.893 2.241 0.000) 3.659 2.033 ( 1.233 -1.049 0.000) 1.619 2.050 ( 1.596 -0.155 0.000) 1.603 2.087 ( 3.567 -1.938 0.000) 4.060 2.231 ( 0.910 0.070 0.000) 0.913 2.335 ( -0.112 -2.578 -0.000) 2.581 2.344 ( 6.828 5.024 0.000) 8.477 2.382 ( -1.165 -3.264 0.000) 3.466 2.574 ( -0.280 1.632 -0.000) 1.655 2.591 ( 3.920 2.577 0.000) 4.691 2.773 ( -0.348 0.079 -0.000) 0.357 2.780 ( -0.147 -0.115 0.000) 0.187 3.082 ( -8.712 -0.041 -0.000) 8.712 3.243 ( -0.900 -1.845 -0.000) 2.053 3.273 ( -0.491 -2.021 -0.000) 2.080 8.830 ( -0.353 -0.877 0.000) 0.945 8.843 ( -0.549 -0.500 0.000) 0.743 9.639 ( 3.189 4.533 -0.000) 5.543 9.658 ( 3.555 3.694 0.000) 5.127 9.934 ( 0.317 -0.209 0.000) 0.380 9.996 ( -1.979 -1.231 0.000) 2.330 17.435 ( -7.143 -6.203 0.000) 9.461 17.630 ( -15.183 -10.027 0.000) 18.195 20.722 ( 13.437 -10.927 0.000) 17.319 20.872 ( 0.138 0.156 -0.000) 0.208 20.875 ( 0.161 0.133 -0.000) 0.209 21.172 ( 8.662 5.006 0.000) 10.004 21.331 ( -2.008 -0.730 0.000) 2.137 21.521 ( 0.378 0.352 0.000) 0.516 21.536 ( 0.088 1.280 -0.000) 1.283 21.569 ( 1.637 -0.213 -0.000) 1.651 21.658 ( -0.735 -0.150 0.000) 0.750 21.715 ( 4.472 6.881 -0.000) 8.207 21.725 ( 1.262 1.803 0.000) 2.201 21.787 ( 13.856 9.720 -0.000) 16.926 22.166 ( -24.447 -25.288 0.000) 35.172 22.881 ( -10.473 9.371 0.000) 14.053 47.221 ( 1.196 0.330 -0.000) 1.240 47.235 ( 1.075 0.693 -0.000) 1.279 47.800 ( 9.017 2.651 0.000) 9.399 48.609 ( -16.813 -7.828 -0.000) 18.546 56.790 ( 0.043 0.232 0.000) 0.236 56.815 ( 0.121 -0.070 0.000) 0.139 57.089 ( -0.092 -0.213 0.000) 0.232 57.096 ( -0.202 0.033 0.000) 0.205 ======================= Grid point 216 (47/50) ======================= q-point: ( 0.43 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.981 ( 5.919 2.404 0.000) 6.389 1.017 ( 4.228 4.403 0.000) 6.104 1.167 ( -1.900 0.228 0.000) 1.914 1.223 ( -5.553 3.186 0.000) 6.402 1.457 ( 9.475 3.680 0.000) 10.165 1.599 ( -2.618 3.826 -0.000) 4.636 1.686 ( 1.362 -3.274 -0.000) 3.546 1.727 ( -2.565 -3.016 0.000) 3.959 1.787 ( 2.259 2.161 0.000) 3.126 1.879 ( -4.986 2.452 0.000) 5.556 2.058 ( 1.165 -1.733 0.000) 2.088 2.069 ( 0.210 -1.355 0.000) 1.371 2.163 ( 4.020 -2.087 -0.000) 4.530 2.223 ( -1.975 -1.602 -0.000) 2.543 2.339 ( 0.603 -3.544 0.000) 3.595 2.358 ( -1.262 -3.744 0.000) 3.951 2.463 ( 5.534 3.958 0.000) 6.803 2.544 ( -2.986 2.817 -0.000) 4.105 2.705 ( 8.454 2.649 0.000) 8.860 2.771 ( 0.157 0.157 -0.000) 0.222 2.776 ( -0.290 0.101 -0.000) 0.307 2.893 ( -10.737 1.681 0.000) 10.868 3.243 ( 0.735 -1.594 -0.000) 1.755 3.260 ( -0.887 -1.894 0.000) 2.092 8.827 ( 0.057 -0.994 0.000) 0.995 8.832 ( -0.475 -0.848 0.000) 0.972 9.691 ( 1.951 5.285 -0.000) 5.634 9.702 ( 0.922 4.941 0.000) 5.026 9.944 ( 0.721 -0.546 0.000) 0.904 9.963 ( -1.409 -0.875 0.000) 1.659 17.343 ( -1.634 -6.727 0.000) 6.923 17.401 ( -8.049 -7.892 0.000) 11.272 20.875 ( 0.114 0.150 0.000) 0.188 20.876 ( -0.017 0.132 -0.000) 0.134 21.042 ( 18.245 -14.462 0.000) 23.282 21.256 ( -3.704 -1.121 0.000) 3.870 21.325 ( 6.876 -7.243 0.000) 9.987 21.527 ( 0.285 0.527 0.000) 0.600 21.532 ( -0.320 0.833 -0.000) 0.893 21.602 ( -17.269 -19.842 -0.000) 26.304 21.606 ( 1.974 -0.036 0.000) 1.975 21.638 ( -1.424 -0.060 0.000) 1.425 21.750 ( 0.937 0.808 0.000) 1.238 21.796 ( -7.466 -6.703 0.000) 10.033 22.196 ( 23.300 21.010 0.000) 31.373 22.601 ( -18.861 17.000 0.000) 25.391 47.241 ( 0.816 0.114 0.000) 0.824 47.247 ( 0.166 0.247 0.000) 0.297 48.009 ( 13.138 -0.271 0.000) 13.140 48.290 ( -16.432 -3.867 0.000) 16.881 56.796 ( 0.613 0.144 0.000) 0.629 56.809 ( -0.655 -0.071 0.000) 0.659 57.089 ( 0.097 -0.120 0.000) 0.154 57.092 ( -0.211 -0.003 0.000) 0.211 ======================= Grid point 228 (48/50) ======================= q-point: ( 0.29 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.941 ( 5.270 5.270 0.000) 7.453 1.010 ( 7.150 7.150 0.000) 10.112 1.201 ( -1.961 -1.961 0.000) 2.774 1.339 ( 0.416 0.416 0.000) 0.588 1.396 ( 7.291 7.291 -0.000) 10.311 1.622 ( -3.340 -3.340 0.000) 4.724 1.628 ( 7.855 7.855 -0.000) 11.108 1.715 ( -3.440 -3.440 0.000) 4.865 1.840 ( -1.986 -1.986 0.000) 2.809 2.000 ( 0.673 0.673 0.000) 0.951 2.022 ( -0.111 -0.111 -0.000) 0.157 2.048 ( -0.147 -0.147 0.000) 0.208 2.049 ( -0.197 -0.197 -0.000) 0.279 2.223 ( -1.205 -1.205 -0.000) 1.704 2.274 ( -2.981 -2.981 0.000) 4.216 2.326 ( -2.857 -2.857 0.000) 4.041 2.450 ( 5.772 5.772 0.000) 8.163 2.605 ( 1.228 1.228 -0.000) 1.736 2.657 ( 4.847 4.847 0.000) 6.855 2.772 ( -0.167 -0.167 0.000) 0.237 2.780 ( 0.006 0.006 -0.000) 0.008 3.060 ( -3.386 -3.386 -0.000) 4.788 3.187 ( -2.389 -2.389 -0.000) 3.379 3.245 ( -1.227 -1.227 -0.000) 1.735 8.815 ( -0.671 -0.671 0.000) 0.949 8.828 ( -0.910 -0.910 0.000) 1.287 9.735 ( 4.921 4.921 -0.000) 6.960 9.745 ( 4.946 4.946 0.000) 6.995 9.931 ( -0.109 -0.109 0.000) 0.154 9.968 ( -1.522 -1.522 0.000) 2.153 17.295 ( -7.605 -7.605 0.000) 10.755 17.405 ( -12.226 -12.226 0.000) 17.291 20.616 ( 0.398 0.398 0.000) 0.563 20.875 ( 0.157 0.157 -0.000) 0.222 20.878 ( 0.135 0.135 0.000) 0.191 21.231 ( 2.123 2.123 0.000) 3.002 21.314 ( -1.283 -1.283 0.000) 1.815 21.529 ( 0.511 0.511 0.000) 0.723 21.557 ( 0.026 0.026 0.000) 0.037 21.568 ( -21.873 -21.873 -0.000) 30.933 21.573 ( 1.399 1.399 0.000) 1.978 21.652 ( -0.573 -0.573 0.000) 0.810 21.751 ( 0.274 0.274 -0.000) 0.388 21.798 ( -6.108 -6.108 0.000) 8.638 22.170 ( 22.469 22.469 0.000) 31.776 22.958 ( -1.262 -1.262 0.000) 1.785 47.231 ( 0.723 0.723 -0.000) 1.023 47.247 ( 0.518 0.518 0.000) 0.732 47.876 ( 5.499 5.499 0.000) 7.776 48.418 ( -11.686 -11.686 -0.000) 16.527 56.793 ( 0.180 0.180 0.000) 0.255 56.814 ( -0.152 -0.152 0.000) 0.215 57.086 ( -0.053 -0.053 0.000) 0.076 57.095 ( -0.152 -0.152 0.000) 0.215 ======================= Grid point 230 (49/50) ======================= q-point: ( 0.43 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.043 ( 5.228 3.834 0.000) 6.483 1.115 ( -0.212 4.966 0.000) 4.971 1.183 ( 3.971 2.024 0.000) 4.457 1.295 ( -5.136 4.149 0.000) 6.602 1.547 ( 8.279 5.546 0.000) 9.965 1.600 ( 1.280 -5.508 0.000) 5.655 1.650 ( -3.380 -4.906 -0.000) 5.957 1.681 ( -4.398 3.927 0.000) 5.896 1.847 ( 4.706 4.274 0.000) 6.357 1.945 ( -4.615 4.334 0.000) 6.331 2.028 ( 0.658 -1.267 0.000) 1.428 2.041 ( -0.593 -1.382 0.000) 1.504 2.108 ( 4.233 -3.560 -0.000) 5.531 2.181 ( -3.197 -2.801 -0.000) 4.251 2.246 ( 0.121 -5.592 0.000) 5.594 2.273 ( -2.486 -5.104 0.000) 5.677 2.548 ( 4.336 4.612 0.000) 6.331 2.605 ( -1.508 3.117 -0.000) 3.463 2.772 ( 0.231 -0.144 -0.000) 0.272 2.778 ( -0.261 -0.022 0.000) 0.262 2.779 ( 7.973 5.175 -0.000) 9.505 2.939 ( -8.395 3.085 -0.000) 8.944 3.185 ( 1.395 -4.329 -0.000) 4.549 3.217 ( -1.750 -2.779 0.000) 3.284 8.808 ( -0.051 -0.954 0.000) 0.955 8.813 ( -0.619 -1.056 0.000) 1.224 9.808 ( 2.416 6.278 -0.000) 6.727 9.814 ( 1.856 6.134 0.000) 6.408 9.932 ( 0.316 -0.570 0.000) 0.652 9.944 ( -0.981 -1.020 0.000) 1.415 17.190 ( -2.549 -8.339 0.000) 8.720 17.223 ( -6.152 -9.732 0.000) 11.514 20.746 ( 13.309 -13.172 0.000) 18.726 20.878 ( 0.105 0.169 -0.000) 0.199 20.879 ( 0.004 0.147 0.000) 0.147 21.095 ( -22.728 -21.035 0.000) 30.968 21.268 ( 1.585 -0.775 0.000) 1.764 21.298 ( -1.777 -3.137 0.000) 3.606 21.539 ( 0.536 0.736 0.000) 0.911 21.550 ( -0.541 0.823 0.000) 0.985 21.606 ( 1.788 0.150 0.000) 1.795 21.635 ( -1.244 -0.302 0.000) 1.280 21.756 ( 0.276 0.155 -0.000) 0.317 21.763 ( -0.527 -0.298 -0.000) 0.606 22.561 ( 18.388 16.775 0.000) 24.890 22.841 ( -10.891 8.187 0.000) 13.625 47.245 ( 0.624 0.273 0.000) 0.681 47.252 ( -0.084 0.173 0.000) 0.192 48.009 ( 8.588 0.444 0.000) 8.599 48.197 ( -11.253 -5.502 0.000) 12.526 56.799 ( 0.415 0.139 0.000) 0.438 56.808 ( -0.459 -0.110 0.000) 0.472 57.087 ( 0.149 -0.055 0.000) 0.158 57.091 ( -0.234 -0.099 0.000) 0.254 ======================= Grid point 244 (50/50) ======================= q-point: ( 0.43 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.09e-04 3.09e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.111 ( 3.051 3.051 0.000) 4.315 1.148 ( -0.730 -0.730 0.000) 1.032 1.275 ( 6.354 6.354 0.000) 8.986 1.352 ( 0.219 0.219 0.000) 0.309 1.511 ( -2.109 -2.109 0.000) 2.983 1.554 ( -4.823 -4.823 0.000) 6.821 1.651 ( 5.111 5.111 -0.000) 7.228 1.714 ( -0.889 -0.889 -0.000) 1.257 1.943 ( 5.439 5.439 0.000) 7.692 2.014 ( -0.186 -0.186 0.000) 0.263 2.020 ( -0.781 -0.781 0.000) 1.105 2.030 ( 0.933 0.933 0.000) 1.320 2.039 ( -0.239 -0.239 -0.000) 0.339 2.120 ( -3.860 -3.860 0.000) 5.459 2.162 ( -2.267 -2.267 -0.000) 3.206 2.182 ( -3.886 -3.886 0.000) 5.496 2.622 ( 2.875 2.875 0.000) 4.066 2.644 ( 0.649 0.649 -0.000) 0.918 2.769 ( -0.024 -0.024 0.000) 0.034 2.773 ( -0.388 -0.388 0.000) 0.549 2.891 ( 6.301 6.301 -0.000) 8.911 2.978 ( -0.970 -0.970 -0.000) 1.371 3.114 ( -1.170 -1.170 0.000) 1.654 3.155 ( -3.628 -3.628 0.000) 5.131 8.795 ( -0.297 -0.297 0.000) 0.420 8.797 ( -0.527 -0.527 0.000) 0.745 9.899 ( 2.855 2.855 -0.000) 4.037 9.902 ( 2.583 2.583 0.000) 3.653 9.925 ( -0.114 -0.114 0.000) 0.162 9.929 ( -0.525 -0.525 0.000) 0.743 17.071 ( -3.474 -3.474 0.000) 4.912 17.080 ( -4.525 -4.525 0.000) 6.399 20.612 ( -0.275 -0.275 0.000) 0.389 20.743 ( -13.832 -13.832 0.000) 19.561 20.880 ( 0.087 0.087 0.000) 0.123 20.881 ( 0.043 0.043 0.000) 0.061 21.266 ( 0.299 0.299 0.000) 0.424 21.275 ( -0.612 -0.612 0.000) 0.865 21.552 ( 0.563 0.563 0.000) 0.796 21.558 ( 0.016 0.016 0.000) 0.023 21.613 ( 0.625 0.625 0.000) 0.883 21.626 ( -0.633 -0.633 0.000) 0.895 21.758 ( 0.106 0.106 -0.000) 0.150 21.760 ( -0.086 -0.086 0.000) 0.122 22.809 ( 9.380 9.380 0.000) 13.265 22.908 ( -0.951 -0.951 0.000) 1.346 47.250 ( 0.252 0.252 0.000) 0.356 47.253 ( -0.055 -0.055 0.000) 0.077 48.033 ( 2.346 2.346 0.000) 3.318 48.099 ( -4.562 -4.562 0.000) 6.452 56.801 ( 0.169 0.169 0.000) 0.239 56.805 ( -0.177 -0.177 0.000) 0.251 57.087 ( 0.050 0.050 0.000) 0.071 57.089 ( -0.119 -0.119 0.000) 0.168 =================== 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 3/21168 10.0 22.132 22.132 20.785 -0.000 -0.000 0.000 3/21168 20.0 5.640 5.640 7.482 -0.000 0.000 0.000 3/21168 30.0 3.245 3.245 4.490 -0.000 0.000 0.000 3/21168 40.0 2.361 2.361 3.292 -0.000 0.000 0.000 3/21168 50.0 1.887 1.887 2.632 -0.000 0.000 0.000 3/21168 60.0 1.579 1.579 2.202 -0.000 0.000 0.000 3/21168 70.0 1.357 1.357 1.896 -0.000 0.000 0.000 3/21168 80.0 1.188 1.188 1.664 -0.000 0.000 0.000 3/21168 90.0 1.055 1.055 1.481 -0.000 0.000 0.000 3/21168 100.0 0.948 0.948 1.333 -0.000 0.000 0.000 3/21168 110.0 0.859 0.859 1.211 -0.000 0.000 0.000 3/21168 120.0 0.785 0.785 1.108 -0.000 0.000 0.000 3/21168 130.0 0.722 0.722 1.021 -0.000 0.000 0.000 3/21168 140.0 0.668 0.668 0.945 -0.000 0.000 0.000 3/21168 150.0 0.621 0.621 0.880 -0.000 0.000 0.000 3/21168 160.0 0.580 0.580 0.824 -0.000 0.000 0.000 3/21168 170.0 0.544 0.544 0.774 -0.000 0.000 0.000 3/21168 180.0 0.512 0.512 0.730 -0.000 0.000 0.000 3/21168 190.0 0.484 0.484 0.690 -0.000 0.000 0.000 3/21168 200.0 0.459 0.459 0.655 -0.000 0.000 0.000 3/21168 210.0 0.436 0.436 0.623 -0.000 0.000 0.000 3/21168 220.0 0.415 0.415 0.594 -0.000 0.000 0.000 3/21168 230.0 0.396 0.396 0.568 -0.000 0.000 0.000 3/21168 240.0 0.379 0.379 0.544 -0.000 0.000 0.000 3/21168 250.0 0.363 0.363 0.523 -0.000 0.000 0.000 3/21168 260.0 0.349 0.349 0.502 -0.000 0.000 0.000 3/21168 270.0 0.335 0.335 0.484 -0.000 0.000 0.000 3/21168 280.0 0.323 0.323 0.467 -0.000 0.000 0.000 3/21168 290.0 0.312 0.312 0.451 -0.000 0.000 0.000 3/21168 300.0 0.301 0.301 0.436 -0.000 0.000 0.000 3/21168 310.0 0.291 0.291 0.422 -0.000 0.000 0.000 3/21168 320.0 0.282 0.282 0.409 -0.000 0.000 0.000 3/21168 330.0 0.273 0.273 0.396 -0.000 0.000 0.000 3/21168 340.0 0.265 0.265 0.385 -0.000 0.000 0.000 3/21168 350.0 0.257 0.257 0.374 -0.000 0.000 0.000 3/21168 360.0 0.250 0.250 0.364 -0.000 0.000 0.000 3/21168 370.0 0.243 0.243 0.354 -0.000 0.000 0.000 3/21168 380.0 0.237 0.237 0.345 -0.000 0.000 0.000 3/21168 390.0 0.231 0.231 0.337 -0.000 0.000 0.000 3/21168 400.0 0.225 0.225 0.328 -0.000 0.000 0.000 3/21168 410.0 0.219 0.219 0.321 -0.000 0.000 0.000 3/21168 420.0 0.214 0.214 0.313 -0.000 0.000 0.000 3/21168 430.0 0.209 0.209 0.306 -0.000 0.000 0.000 3/21168 440.0 0.204 0.204 0.299 -0.000 0.000 0.000 3/21168 450.0 0.200 0.200 0.293 -0.000 0.000 0.000 3/21168 460.0 0.196 0.196 0.287 -0.000 0.000 0.000 3/21168 470.0 0.192 0.192 0.281 -0.000 0.000 0.000 3/21168 480.0 0.188 0.188 0.275 -0.000 0.000 0.000 3/21168 490.0 0.184 0.184 0.270 -0.000 0.000 0.000 3/21168 500.0 0.180 0.180 0.264 -0.000 0.000 0.000 3/21168 510.0 0.177 0.177 0.259 -0.000 0.000 0.000 3/21168 520.0 0.173 0.173 0.255 -0.000 0.000 0.000 3/21168 530.0 0.170 0.170 0.250 -0.000 0.000 0.000 3/21168 540.0 0.167 0.167 0.245 -0.000 0.000 0.000 3/21168 550.0 0.164 0.164 0.241 -0.000 0.000 0.000 3/21168 560.0 0.161 0.161 0.237 -0.000 0.000 0.000 3/21168 570.0 0.158 0.158 0.233 -0.000 0.000 0.000 3/21168 580.0 0.156 0.156 0.229 -0.000 0.000 0.000 3/21168 590.0 0.153 0.153 0.225 -0.000 0.000 0.000 3/21168 600.0 0.151 0.151 0.222 -0.000 0.000 0.000 3/21168 610.0 0.148 0.148 0.218 -0.000 0.000 0.000 3/21168 620.0 0.146 0.146 0.215 -0.000 0.000 0.000 3/21168 630.0 0.144 0.144 0.212 -0.000 0.000 0.000 3/21168 640.0 0.141 0.141 0.208 -0.000 0.000 0.000 3/21168 650.0 0.139 0.139 0.205 -0.000 0.000 0.000 3/21168 660.0 0.137 0.137 0.202 -0.000 0.000 0.000 3/21168 670.0 0.135 0.135 0.199 -0.000 0.000 0.000 3/21168 680.0 0.133 0.133 0.197 -0.000 0.000 0.000 3/21168 690.0 0.131 0.131 0.194 -0.000 0.000 0.000 3/21168 700.0 0.130 0.130 0.191 -0.000 0.000 0.000 3/21168 710.0 0.128 0.128 0.189 -0.000 0.000 0.000 3/21168 720.0 0.126 0.126 0.186 -0.000 0.000 0.000 3/21168 730.0 0.124 0.124 0.184 -0.000 0.000 0.000 3/21168 740.0 0.123 0.123 0.181 -0.000 0.000 0.000 3/21168 750.0 0.121 0.121 0.179 -0.000 0.000 0.000 3/21168 760.0 0.120 0.120 0.177 -0.000 0.000 0.000 3/21168 770.0 0.118 0.118 0.174 -0.000 0.000 0.000 3/21168 780.0 0.117 0.117 0.172 -0.000 0.000 0.000 3/21168 790.0 0.115 0.115 0.170 -0.000 0.000 0.000 3/21168 800.0 0.114 0.114 0.168 -0.000 0.000 0.000 3/21168 810.0 0.112 0.112 0.166 -0.000 0.000 0.000 3/21168 820.0 0.111 0.111 0.164 -0.000 0.000 0.000 3/21168 830.0 0.110 0.110 0.162 -0.000 0.000 0.000 3/21168 840.0 0.108 0.108 0.160 -0.000 0.000 0.000 3/21168 850.0 0.107 0.107 0.159 -0.000 0.000 0.000 3/21168 860.0 0.106 0.106 0.157 -0.000 0.000 0.000 3/21168 870.0 0.105 0.105 0.155 -0.000 0.000 0.000 3/21168 880.0 0.104 0.104 0.153 -0.000 0.000 0.000 3/21168 890.0 0.102 0.102 0.152 -0.000 0.000 0.000 3/21168 900.0 0.101 0.101 0.150 -0.000 0.000 0.000 3/21168 910.0 0.100 0.100 0.148 -0.000 0.000 0.000 3/21168 920.0 0.099 0.099 0.147 -0.000 0.000 0.000 3/21168 930.0 0.098 0.098 0.145 -0.000 0.000 0.000 3/21168 940.0 0.097 0.097 0.144 -0.000 0.000 0.000 3/21168 950.0 0.096 0.096 0.142 -0.000 0.000 0.000 3/21168 960.0 0.095 0.095 0.141 -0.000 0.000 0.000 3/21168 970.0 0.094 0.094 0.140 -0.000 0.000 0.000 3/21168 980.0 0.093 0.093 0.138 -0.000 0.000 0.000 3/21168 990.0 0.092 0.092 0.137 -0.000 0.000 0.000 3/21168 1000.0 0.091 0.091 0.136 -0.000 0.000 0.000 3/21168 Thermal conductivity related properties were written into "kappa-m778.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 21:08:56]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|