----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 04:37:34]------------------------- 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 1 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: C2/m (12) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.184677680765431 -6.297447699999999 0.000000000000000 b 5.184677680765431 6.297447699999999 0.000000000000000 c -0.510484281144634 0.000000000000000 7.254645592888181 Atomic positions (fractional): *1 Pr 0.70707515034569 0.01952235985962 0.23048717982798 140.908 *2 Pr 0.19605913246559 0.19605913246559 0.24142898123317 140.908 3 Pr 0.98047764014038 0.29292484965431 0.76951282017202 140.908 4 Pr 0.01952235985962 0.70707515034569 0.23048717982798 140.908 5 Pr 0.80394086753441 0.80394086753441 0.75857101876683 140.908 6 Pr 0.29292484965431 0.98047764014038 0.76951282017202 140.908 *7 Ir 0.00000000000000 0.00000000000000 0.00000000000000 192.217 *8 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 *9 Cl 0.65798707689949 0.09455429368527 0.63516377577709 35.453 *10 Cl 0.49032894464987 0.20361844698288 0.05077879063158 35.453 *11 Cl 0.30496733305540 0.30496733305540 0.63325287264172 35.453 12 Cl 0.90544570631474 0.34201292310051 0.36483622422291 35.453 13 Cl 0.20361844698288 0.49032894464987 0.05077879063158 35.453 14 Cl 0.79638155301712 0.50967105535012 0.94922120936842 35.453 15 Cl 0.09455429368527 0.65798707689949 0.63516377577709 35.453 16 Cl 0.69503266694460 0.69503266694460 0.36674712735828 35.453 17 Cl 0.50967105535012 0.79638155301712 0.94922120936842 35.453 18 Cl 0.34201292310051 0.90544570631473 0.36483622422291 35.453 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.369355361530863 0.000000000000000 0.000000000000000 b 0.000000000000000 12.594895399999999 0.000000000000000 c -0.510484281144634 0.000000000000000 7.254645592888181 Atomic positions (fractional): *1 Pr 0.36329875510266 0.65622360475696 0.23048717982798 140.908 > 1 *2 Pr 0.19605913246559 0.00000000000000 0.24142898123317 140.908 > 2 3 Pr 0.63670124489734 0.65622360475696 0.76951282017202 140.908 > 3 4 Pr 0.36329875510266 0.34377639524304 0.23048717982798 140.908 > 4 5 Pr 0.80394086753441 0.00000000000000 0.75857101876683 140.908 > 5 6 Pr 0.63670124489734 0.34377639524304 0.76951282017202 140.908 > 6 7 Pr 0.86329875510266 0.15622360475696 0.23048717982798 140.908 > 1 8 Pr 0.69605913246559 0.50000000000000 0.24142898123317 140.908 > 2 9 Pr 0.13670124489734 0.15622360475696 0.76951282017202 140.908 > 3 10 Pr 0.86329875510266 0.84377639524304 0.23048717982798 140.908 > 4 11 Pr 0.30394086753441 0.50000000000000 0.75857101876683 140.908 > 5 12 Pr 0.13670124489734 0.84377639524304 0.76951282017202 140.908 > 6 *13 Ir 0.00000000000000 0.00000000000000 0.00000000000000 192.217 > 7 14 Ir 0.50000000000000 0.50000000000000 0.00000000000000 192.217 > 7 *15 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 > 8 *16 Cl 0.37627068529238 0.71828360839289 0.63516377577709 35.453 > 9 *17 Cl 0.34697369581638 0.85664475116650 0.05077879063158 35.453 > 10 *18 Cl 0.30496733305540 0.00000000000000 0.63325287264172 35.453 > 11 19 Cl 0.62372931470762 0.71828360839289 0.36483622422291 35.453 > 12 20 Cl 0.34697369581638 0.14335524883350 0.05077879063158 35.453 > 13 21 Cl 0.65302630418362 0.85664475116650 0.94922120936842 35.453 > 14 22 Cl 0.37627068529238 0.28171639160711 0.63516377577709 35.453 > 15 23 Cl 0.69503266694460 0.00000000000000 0.36674712735828 35.453 > 16 24 Cl 0.65302630418362 0.14335524883350 0.94922120936842 35.453 > 17 25 Cl 0.62372931470762 0.28171639160711 0.36483622422291 35.453 > 18 26 Cl 0.50000000000000 0.50000000000000 0.50000000000000 35.453 > 8 27 Cl 0.87627068529238 0.21828360839289 0.63516377577709 35.453 > 9 28 Cl 0.84697369581638 0.35664475116650 0.05077879063158 35.453 > 10 29 Cl 0.80496733305540 0.50000000000000 0.63325287264172 35.453 > 11 30 Cl 0.12372931470762 0.21828360839289 0.36483622422291 35.453 > 12 31 Cl 0.84697369581638 0.64335524883350 0.05077879063158 35.453 > 13 32 Cl 0.15302630418362 0.35664475116650 0.94922120936842 35.453 > 14 33 Cl 0.87627068529238 0.78171639160711 0.63516377577709 35.453 > 15 34 Cl 0.19503266694460 0.50000000000000 0.36674712735828 35.453 > 16 35 Cl 0.15302630418362 0.64335524883350 0.94922120936842 35.453 > 17 36 Cl 0.12372931470762 0.78171639160711 0.36483622422291 35.453 > 18 -------------------------------- super cell -------------------------------- Lattice vectors: a 20.738710723061725 0.000000000000000 0.000000000000000 b 0.000000000000000 12.594895399999999 0.000000000000000 c -1.020968562289268 0.000000000000000 14.509291185776362 Atomic positions (fractional): *1 Pr 0.18164937755133 0.65622360475696 0.11524358991399 140.908 > 1 2 Pr 0.68164937755133 0.65622360475696 0.11524358991399 140.908 > 1 3 Pr 0.18164937755133 0.65622360475696 0.61524358991399 140.908 > 1 4 Pr 0.68164937755133 0.65622360475696 0.61524358991399 140.908 > 1 *5 Pr 0.09802956623279 0.00000000000000 0.12071449061658 140.908 > 2 6 Pr 0.59802956623279 0.00000000000000 0.12071449061658 140.908 > 2 7 Pr 0.09802956623279 0.00000000000000 0.62071449061659 140.908 > 2 8 Pr 0.59802956623279 0.00000000000000 0.62071449061659 140.908 > 2 9 Pr 0.31835062244867 0.65622360475696 0.38475641008601 140.908 > 3 10 Pr 0.81835062244867 0.65622360475696 0.38475641008601 140.908 > 3 11 Pr 0.31835062244867 0.65622360475696 0.88475641008601 140.908 > 3 12 Pr 0.81835062244867 0.65622360475696 0.88475641008601 140.908 > 3 13 Pr 0.18164937755133 0.34377639524304 0.11524358991399 140.908 > 4 14 Pr 0.68164937755133 0.34377639524304 0.11524358991399 140.908 > 4 15 Pr 0.18164937755133 0.34377639524304 0.61524358991399 140.908 > 4 16 Pr 0.68164937755133 0.34377639524304 0.61524358991399 140.908 > 4 17 Pr 0.40197043376721 0.00000000000000 0.37928550938341 140.908 > 5 18 Pr 0.90197043376721 0.00000000000000 0.37928550938341 140.908 > 5 19 Pr 0.40197043376721 0.00000000000000 0.87928550938341 140.908 > 5 20 Pr 0.90197043376721 0.00000000000000 0.87928550938341 140.908 > 5 21 Pr 0.31835062244867 0.34377639524304 0.38475641008601 140.908 > 6 22 Pr 0.81835062244867 0.34377639524304 0.38475641008601 140.908 > 6 23 Pr 0.31835062244867 0.34377639524304 0.88475641008601 140.908 > 6 24 Pr 0.81835062244867 0.34377639524304 0.88475641008601 140.908 > 6 25 Pr 0.43164937755133 0.15622360475696 0.11524358991399 140.908 > 1 26 Pr 0.93164937755133 0.15622360475696 0.11524358991399 140.908 > 1 27 Pr 0.43164937755133 0.15622360475696 0.61524358991399 140.908 > 1 28 Pr 0.93164937755133 0.15622360475696 0.61524358991399 140.908 > 1 29 Pr 0.34802956623279 0.50000000000000 0.12071449061658 140.908 > 2 30 Pr 0.84802956623279 0.50000000000000 0.12071449061658 140.908 > 2 31 Pr 0.34802956623279 0.50000000000000 0.62071449061659 140.908 > 2 32 Pr 0.84802956623279 0.50000000000000 0.62071449061659 140.908 > 2 33 Pr 0.06835062244867 0.15622360475696 0.38475641008601 140.908 > 3 34 Pr 0.56835062244867 0.15622360475696 0.38475641008601 140.908 > 3 35 Pr 0.06835062244867 0.15622360475696 0.88475641008601 140.908 > 3 36 Pr 0.56835062244867 0.15622360475696 0.88475641008601 140.908 > 3 37 Pr 0.43164937755133 0.84377639524304 0.11524358991399 140.908 > 4 38 Pr 0.93164937755133 0.84377639524304 0.11524358991399 140.908 > 4 39 Pr 0.43164937755133 0.84377639524304 0.61524358991399 140.908 > 4 40 Pr 0.93164937755133 0.84377639524304 0.61524358991399 140.908 > 4 41 Pr 0.15197043376721 0.50000000000000 0.37928550938341 140.908 > 5 42 Pr 0.65197043376721 0.50000000000000 0.37928550938341 140.908 > 5 43 Pr 0.15197043376721 0.50000000000000 0.87928550938341 140.908 > 5 44 Pr 0.65197043376721 0.50000000000000 0.87928550938341 140.908 > 5 45 Pr 0.06835062244867 0.84377639524304 0.38475641008601 140.908 > 6 46 Pr 0.56835062244867 0.84377639524304 0.38475641008601 140.908 > 6 47 Pr 0.06835062244867 0.84377639524304 0.88475641008601 140.908 > 6 48 Pr 0.56835062244867 0.84377639524304 0.88475641008601 140.908 > 6 *49 Ir 0.00000000000000 0.00000000000000 0.00000000000000 192.217 > 7 50 Ir 0.50000000000000 0.00000000000000 0.00000000000000 192.217 > 7 51 Ir 0.00000000000000 0.00000000000000 0.50000000000000 192.217 > 7 52 Ir 0.50000000000000 0.00000000000000 0.50000000000000 192.217 > 7 53 Ir 0.25000000000000 0.50000000000000 0.00000000000000 192.217 > 7 54 Ir 0.75000000000000 0.50000000000000 0.00000000000000 192.217 > 7 55 Ir 0.25000000000000 0.50000000000000 0.50000000000000 192.217 > 7 56 Ir 0.75000000000000 0.50000000000000 0.50000000000000 192.217 > 7 *57 Cl 0.00000000000000 0.00000000000000 0.25000000000000 35.453 > 8 58 Cl 0.50000000000000 0.00000000000000 0.25000000000000 35.453 > 8 59 Cl 0.00000000000000 0.00000000000000 0.75000000000000 35.453 > 8 60 Cl 0.50000000000000 0.00000000000000 0.75000000000000 35.453 > 8 *61 Cl 0.18813534264619 0.71828360839289 0.31758188788855 35.453 > 9 62 Cl 0.68813534264619 0.71828360839289 0.31758188788855 35.453 > 9 63 Cl 0.18813534264619 0.71828360839289 0.81758188788855 35.453 > 9 64 Cl 0.68813534264619 0.71828360839289 0.81758188788855 35.453 > 9 *65 Cl 0.17348684790819 0.85664475116650 0.02538939531579 35.453 > 10 66 Cl 0.67348684790819 0.85664475116650 0.02538939531579 35.453 > 10 67 Cl 0.17348684790819 0.85664475116650 0.52538939531579 35.453 > 10 68 Cl 0.67348684790819 0.85664475116650 0.52538939531579 35.453 > 10 *69 Cl 0.15248366652770 0.00000000000000 0.31662643632086 35.453 > 11 70 Cl 0.65248366652770 0.00000000000000 0.31662643632086 35.453 > 11 71 Cl 0.15248366652770 0.00000000000000 0.81662643632086 35.453 > 11 72 Cl 0.65248366652770 0.00000000000000 0.81662643632086 35.453 > 11 73 Cl 0.31186465735381 0.71828360839289 0.18241811211145 35.453 > 12 74 Cl 0.81186465735381 0.71828360839289 0.18241811211145 35.453 > 12 75 Cl 0.31186465735381 0.71828360839289 0.68241811211145 35.453 > 12 76 Cl 0.81186465735381 0.71828360839289 0.68241811211145 35.453 > 12 77 Cl 0.17348684790819 0.14335524883350 0.02538939531579 35.453 > 13 78 Cl 0.67348684790819 0.14335524883350 0.02538939531579 35.453 > 13 79 Cl 0.17348684790819 0.14335524883350 0.52538939531579 35.453 > 13 80 Cl 0.67348684790819 0.14335524883350 0.52538939531579 35.453 > 13 81 Cl 0.32651315209181 0.85664475116650 0.47461060468421 35.453 > 14 82 Cl 0.82651315209181 0.85664475116650 0.47461060468421 35.453 > 14 83 Cl 0.32651315209181 0.85664475116650 0.97461060468421 35.453 > 14 84 Cl 0.82651315209181 0.85664475116650 0.97461060468421 35.453 > 14 85 Cl 0.18813534264619 0.28171639160711 0.31758188788855 35.453 > 15 86 Cl 0.68813534264619 0.28171639160711 0.31758188788855 35.453 > 15 87 Cl 0.18813534264619 0.28171639160711 0.81758188788855 35.453 > 15 88 Cl 0.68813534264619 0.28171639160711 0.81758188788855 35.453 > 15 89 Cl 0.34751633347230 0.00000000000000 0.18337356367914 35.453 > 16 90 Cl 0.84751633347230 0.00000000000000 0.18337356367914 35.453 > 16 91 Cl 0.34751633347230 0.00000000000000 0.68337356367914 35.453 > 16 92 Cl 0.84751633347230 0.00000000000000 0.68337356367914 35.453 > 16 93 Cl 0.32651315209181 0.14335524883350 0.47461060468421 35.453 > 17 94 Cl 0.82651315209181 0.14335524883350 0.47461060468421 35.453 > 17 95 Cl 0.32651315209181 0.14335524883350 0.97461060468421 35.453 > 17 96 Cl 0.82651315209181 0.14335524883350 0.97461060468421 35.453 > 17 97 Cl 0.31186465735381 0.28171639160711 0.18241811211145 35.453 > 18 98 Cl 0.81186465735381 0.28171639160711 0.18241811211145 35.453 > 18 99 Cl 0.31186465735381 0.28171639160711 0.68241811211145 35.453 > 18 100 Cl 0.81186465735381 0.28171639160711 0.68241811211145 35.453 > 18 101 Cl 0.25000000000000 0.50000000000000 0.25000000000000 35.453 > 8 102 Cl 0.75000000000000 0.50000000000000 0.25000000000000 35.453 > 8 103 Cl 0.25000000000000 0.50000000000000 0.75000000000000 35.453 > 8 104 Cl 0.75000000000000 0.50000000000000 0.75000000000000 35.453 > 8 105 Cl 0.43813534264619 0.21828360839289 0.31758188788855 35.453 > 9 106 Cl 0.93813534264619 0.21828360839289 0.31758188788855 35.453 > 9 107 Cl 0.43813534264619 0.21828360839289 0.81758188788855 35.453 > 9 108 Cl 0.93813534264619 0.21828360839289 0.81758188788855 35.453 > 9 109 Cl 0.42348684790819 0.35664475116650 0.02538939531579 35.453 > 10 110 Cl 0.92348684790819 0.35664475116650 0.02538939531579 35.453 > 10 111 Cl 0.42348684790819 0.35664475116650 0.52538939531579 35.453 > 10 112 Cl 0.92348684790819 0.35664475116650 0.52538939531579 35.453 > 10 113 Cl 0.40248366652770 0.50000000000000 0.31662643632086 35.453 > 11 114 Cl 0.90248366652770 0.50000000000000 0.31662643632086 35.453 > 11 115 Cl 0.40248366652770 0.50000000000000 0.81662643632086 35.453 > 11 116 Cl 0.90248366652770 0.50000000000000 0.81662643632086 35.453 > 11 117 Cl 0.06186465735381 0.21828360839289 0.18241811211145 35.453 > 12 118 Cl 0.56186465735381 0.21828360839289 0.18241811211145 35.453 > 12 119 Cl 0.06186465735381 0.21828360839289 0.68241811211145 35.453 > 12 120 Cl 0.56186465735381 0.21828360839289 0.68241811211145 35.453 > 12 121 Cl 0.42348684790819 0.64335524883350 0.02538939531579 35.453 > 13 122 Cl 0.92348684790819 0.64335524883350 0.02538939531579 35.453 > 13 123 Cl 0.42348684790819 0.64335524883350 0.52538939531579 35.453 > 13 124 Cl 0.92348684790819 0.64335524883350 0.52538939531579 35.453 > 13 125 Cl 0.07651315209181 0.35664475116650 0.47461060468421 35.453 > 14 126 Cl 0.57651315209181 0.35664475116650 0.47461060468421 35.453 > 14 127 Cl 0.07651315209181 0.35664475116650 0.97461060468421 35.453 > 14 128 Cl 0.57651315209181 0.35664475116650 0.97461060468421 35.453 > 14 129 Cl 0.43813534264619 0.78171639160711 0.31758188788855 35.453 > 15 130 Cl 0.93813534264619 0.78171639160711 0.31758188788855 35.453 > 15 131 Cl 0.43813534264619 0.78171639160711 0.81758188788855 35.453 > 15 132 Cl 0.93813534264619 0.78171639160711 0.81758188788855 35.453 > 15 133 Cl 0.09751633347230 0.50000000000000 0.18337356367914 35.453 > 16 134 Cl 0.59751633347230 0.50000000000000 0.18337356367914 35.453 > 16 135 Cl 0.09751633347230 0.50000000000000 0.68337356367914 35.453 > 16 136 Cl 0.59751633347230 0.50000000000000 0.68337356367914 35.453 > 16 137 Cl 0.07651315209181 0.64335524883350 0.47461060468421 35.453 > 17 138 Cl 0.57651315209181 0.64335524883350 0.47461060468421 35.453 > 17 139 Cl 0.07651315209181 0.64335524883350 0.97461060468421 35.453 > 17 140 Cl 0.57651315209181 0.64335524883350 0.97461060468421 35.453 > 17 141 Cl 0.06186465735381 0.78171639160711 0.18241811211145 35.453 > 18 142 Cl 0.56186465735381 0.78171639160711 0.18241811211145 35.453 > 18 143 Cl 0.06186465735381 0.78171639160711 0.68241811211145 35.453 > 18 144 Cl 0.56186465735381 0.78171639160711 0.68241811211145 35.453 > 18 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.1584277 0.0000000 -0.3443244 0.0000000 5.4287777 0.0000000 -0.3443228 0.0000000 7.9031219 -------------------------- Born effective charges -------------------------- 1 Pr 2.7825561 -1.1183288 0.2056868 -0.8002164 3.4187002 -0.1504005 -0.2169674 -0.2135433 3.1865771 2 Pr 2.0664518 0.0000000 -0.4770503 0.0000000 2.7426206 0.0000000 -0.2196531 0.0000000 3.1112813 3 Pr 2.7825561 1.1183288 0.2056868 0.8002164 3.4187002 0.1504005 -0.2169674 0.2135433 3.1865771 4 Pr 2.7825561 1.1183288 0.2056868 0.8002164 3.4187002 0.1504005 -0.2169674 0.2135433 3.1865771 5 Pr 2.0664518 0.0000000 -0.4770503 0.0000000 2.7426206 0.0000000 -0.2196531 0.0000000 3.1112813 6 Pr 2.7825561 -1.1183288 0.2056868 -0.8002164 3.4187002 -0.1504005 -0.2169674 -0.2135433 3.1865771 7 Ir -3.0306335 0.0000000 0.8090744 0.0000000 -4.1607228 0.0000000 0.6103768 0.0000000 -4.7350351 8 Cl -1.0504366 0.0000000 0.0878257 0.0000000 -1.2196796 0.0000000 0.1236712 0.0000000 -1.6286122 9 Cl -1.2930142 0.5426012 0.1280723 0.5112620 -1.2580044 -0.0529146 0.1105792 0.0435766 -1.3934398 10 Cl -1.0700820 0.8332523 -0.3005801 0.5305576 -1.6670595 0.2558630 -0.0881124 0.1430489 -0.9091364 11 Cl -0.8648365 0.0000000 -0.0377578 0.0000000 -1.0396918 0.0000000 0.2416304 0.0000000 -1.6974596 12 Cl -1.2930142 -0.5426012 0.1280723 -0.5112620 -1.2580044 0.0529146 0.1105792 -0.0435766 -1.3934398 13 Cl -1.0700820 -0.8332523 -0.3005801 -0.5305576 -1.6670595 -0.2558630 -0.0881124 -0.1430489 -0.9091364 14 Cl -1.0700820 -0.8332523 -0.3005801 -0.5305576 -1.6670595 -0.2558630 -0.0881124 -0.1430489 -0.9091364 15 Cl -1.2930142 -0.5426012 0.1280723 -0.5112620 -1.2580044 0.0529146 0.1105792 -0.0435766 -1.3934398 16 Cl -0.8648365 0.0000000 -0.0377578 0.0000000 -1.0396918 0.0000000 0.2416304 0.0000000 -1.6974596 17 Cl -1.0700820 0.8332523 -0.3005801 0.5305576 -1.6670595 0.2558630 -0.0881124 0.1430489 -0.9091364 18 Cl -1.2930142 0.5426012 0.1280723 0.5112620 -1.2580044 -0.0529146 0.1105792 0.0435766 -1.3934398 ---------------------------------------------------------------------------- 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: 14724/14724 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3124 Number of blocks in projector: 3124 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 724 Use submatrix version of eigh solver. (1) Block: 500 / 724 (2) Block: 250 / 500 (2) 237 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 487 eigenvectors found. (1) Block: 724 / 724 (1) 213 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 11 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 244 eigenvectors found. (2) Block: 500 / 576 (2) 244 eigenvectors found. (2) Block: 576 / 576 (2) 71 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 570 eigenvectors found. (1) Complementary block size: 6 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 244 eigenvectors found. (2) Block: 500 / 576 (2) 244 eigenvectors found. (2) Block: 576 / 576 (2) 71 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 570 eigenvectors found. (1) Complementary block size: 6 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 416 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 416 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 416 Use standard eigh solver. Tree of FC basis block matrices: - (3124, 3078), data: False |-- (416, 409), data: True |-- (416, 409), data: True |-- (416, 409), data: True |-- (576, 570), data: False |-- (576, 570), data: False |-- (576, 11), data: (576, 17) @ (17, 11) |-- (76, 71), data: True |-- (250, 244), data: True |-- (250, 244), data: True |-- (576, 570), data: False |-- (576, 570), data: False |-- (576, 11), data: (576, 17) @ (17, 11) |-- (76, 71), data: True |-- (250, 244), data: True |-- (250, 244), data: True |-- (724, 711), data: False |-- (724, 11), data: (724, 24) @ (24, 11) |-- (224, 213), data: True |-- (500, 487), data: False |-- (500, 13), data: (500, 26) @ (26, 13) |-- (250, 237), data: True |-- (250, 237), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 560 - Time: 1.133 Solver_block: 200 / 560 - Time: 1.102 Solver_block: 300 / 560 - Time: 1.052 Solver_block: 400 / 560 - Time: 1.106 Solver_block: 500 / 560 - Time: 1.089 Solver_block: 560 / 560 - Time: 0.727 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 6.334 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 432/432 Permutation basis: 14724/14724 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3124 Number of blocks in projector: 3124 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 724 Use submatrix version of eigh solver. (1) Block: 500 / 724 (2) Block: 250 / 500 (2) 237 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 487 eigenvectors found. (1) Block: 724 / 724 (1) 213 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 11 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 244 eigenvectors found. (2) Block: 500 / 576 (2) 244 eigenvectors found. (2) Block: 576 / 576 (2) 71 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 570 eigenvectors found. (1) Complementary block size: 6 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 244 eigenvectors found. (2) Block: 500 / 576 (2) 244 eigenvectors found. (2) Block: 576 / 576 (2) 71 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 570 eigenvectors found. (1) Complementary block size: 6 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 416 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 416 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 416 Use standard eigh solver. Tree of FC basis block matrices: - (3124, 3078), data: False |-- (416, 409), data: True |-- (416, 409), data: True |-- (416, 409), data: True |-- (576, 570), data: False |-- (576, 570), data: False |-- (576, 11), data: (576, 17) @ (17, 11) |-- (76, 71), data: True |-- (250, 244), data: True |-- (250, 244), data: True |-- (576, 570), data: False |-- (576, 570), data: False |-- (576, 11), data: (576, 17) @ (17, 11) |-- (76, 71), data: True |-- (250, 244), data: True |-- (250, 244), data: True |-- (724, 711), data: False |-- (724, 11), data: (724, 24) @ (24, 11) |-- (224, 213), data: True |-- (500, 487), data: False |-- (500, 13), data: (500, 26) @ (26, 13) |-- (250, 237), data: True |-- (250, 237), 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 2026-01-09 04:38:11]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:38:11]------------------------- 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 1 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: C2/m (12) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.184677680765431 -6.297447699999999 0.000000000000000 b 5.184677680765431 6.297447699999999 0.000000000000000 c -0.510484281144634 0.000000000000000 7.254645592888181 Atomic positions (fractional): 1 Pr 0.70707515034569 0.01952235985962 0.23048717982798 140.908 2 Pr 0.19605913246559 0.19605913246559 0.24142898123317 140.908 3 Pr 0.98047764014038 0.29292484965431 0.76951282017202 140.908 4 Pr 0.01952235985962 0.70707515034569 0.23048717982798 140.908 5 Pr 0.80394086753441 0.80394086753441 0.75857101876683 140.908 6 Pr 0.29292484965431 0.98047764014038 0.76951282017202 140.908 7 Ir 0.00000000000000 0.00000000000000 0.00000000000000 192.217 8 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 9 Cl 0.65798707689949 0.09455429368527 0.63516377577709 35.453 10 Cl 0.49032894464987 0.20361844698288 0.05077879063158 35.453 11 Cl 0.30496733305540 0.30496733305540 0.63325287264172 35.453 12 Cl 0.90544570631474 0.34201292310051 0.36483622422291 35.453 13 Cl 0.20361844698288 0.49032894464987 0.05077879063158 35.453 14 Cl 0.79638155301712 0.50967105535012 0.94922120936842 35.453 15 Cl 0.09455429368527 0.65798707689949 0.63516377577709 35.453 16 Cl 0.69503266694460 0.69503266694460 0.36674712735828 35.453 17 Cl 0.50967105535012 0.79638155301712 0.94922120936842 35.453 18 Cl 0.34201292310051 0.90544570631473 0.36483622422291 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 20.738710723061725 0.000000000000000 0.000000000000000 b 0.000000000000000 12.594895399999999 0.000000000000000 c -1.020968562289268 0.000000000000000 14.509291185776362 Atomic positions (fractional): 1 Pr 0.18164937755133 0.65622360475696 0.11524358991399 140.908 > 1 2 Pr 0.68164937755133 0.65622360475696 0.11524358991399 140.908 > 1 3 Pr 0.18164937755133 0.65622360475696 0.61524358991399 140.908 > 1 4 Pr 0.68164937755133 0.65622360475696 0.61524358991399 140.908 > 1 5 Pr 0.09802956623279 0.00000000000000 0.12071449061658 140.908 > 5 6 Pr 0.59802956623279 0.00000000000000 0.12071449061658 140.908 > 5 7 Pr 0.09802956623279 0.00000000000000 0.62071449061659 140.908 > 5 8 Pr 0.59802956623279 0.00000000000000 0.62071449061659 140.908 > 5 9 Pr 0.31835062244867 0.65622360475696 0.38475641008601 140.908 > 9 10 Pr 0.81835062244867 0.65622360475696 0.38475641008601 140.908 > 9 11 Pr 0.31835062244867 0.65622360475696 0.88475641008601 140.908 > 9 12 Pr 0.81835062244867 0.65622360475696 0.88475641008601 140.908 > 9 13 Pr 0.18164937755133 0.34377639524304 0.11524358991399 140.908 > 13 14 Pr 0.68164937755133 0.34377639524304 0.11524358991399 140.908 > 13 15 Pr 0.18164937755133 0.34377639524304 0.61524358991399 140.908 > 13 16 Pr 0.68164937755133 0.34377639524304 0.61524358991399 140.908 > 13 17 Pr 0.40197043376721 0.00000000000000 0.37928550938341 140.908 > 17 18 Pr 0.90197043376721 0.00000000000000 0.37928550938341 140.908 > 17 19 Pr 0.40197043376721 0.00000000000000 0.87928550938341 140.908 > 17 20 Pr 0.90197043376721 0.00000000000000 0.87928550938341 140.908 > 17 21 Pr 0.31835062244867 0.34377639524304 0.38475641008601 140.908 > 21 22 Pr 0.81835062244867 0.34377639524304 0.38475641008601 140.908 > 21 23 Pr 0.31835062244867 0.34377639524304 0.88475641008601 140.908 > 21 24 Pr 0.81835062244867 0.34377639524304 0.88475641008601 140.908 > 21 25 Pr 0.43164937755133 0.15622360475696 0.11524358991399 140.908 > 1 26 Pr 0.93164937755133 0.15622360475696 0.11524358991399 140.908 > 1 27 Pr 0.43164937755133 0.15622360475696 0.61524358991399 140.908 > 1 28 Pr 0.93164937755133 0.15622360475696 0.61524358991399 140.908 > 1 29 Pr 0.34802956623279 0.50000000000000 0.12071449061658 140.908 > 5 30 Pr 0.84802956623279 0.50000000000000 0.12071449061658 140.908 > 5 31 Pr 0.34802956623279 0.50000000000000 0.62071449061659 140.908 > 5 32 Pr 0.84802956623279 0.50000000000000 0.62071449061659 140.908 > 5 33 Pr 0.06835062244867 0.15622360475696 0.38475641008601 140.908 > 9 34 Pr 0.56835062244867 0.15622360475696 0.38475641008601 140.908 > 9 35 Pr 0.06835062244867 0.15622360475696 0.88475641008601 140.908 > 9 36 Pr 0.56835062244867 0.15622360475696 0.88475641008601 140.908 > 9 37 Pr 0.43164937755133 0.84377639524304 0.11524358991399 140.908 > 13 38 Pr 0.93164937755133 0.84377639524304 0.11524358991399 140.908 > 13 39 Pr 0.43164937755133 0.84377639524304 0.61524358991399 140.908 > 13 40 Pr 0.93164937755133 0.84377639524304 0.61524358991399 140.908 > 13 41 Pr 0.15197043376721 0.50000000000000 0.37928550938341 140.908 > 17 42 Pr 0.65197043376721 0.50000000000000 0.37928550938341 140.908 > 17 43 Pr 0.15197043376721 0.50000000000000 0.87928550938341 140.908 > 17 44 Pr 0.65197043376721 0.50000000000000 0.87928550938341 140.908 > 17 45 Pr 0.06835062244867 0.84377639524304 0.38475641008601 140.908 > 21 46 Pr 0.56835062244867 0.84377639524304 0.38475641008601 140.908 > 21 47 Pr 0.06835062244867 0.84377639524304 0.88475641008601 140.908 > 21 48 Pr 0.56835062244867 0.84377639524304 0.88475641008601 140.908 > 21 49 Ir 0.00000000000000 0.00000000000000 0.00000000000000 192.217 > 49 50 Ir 0.50000000000000 0.00000000000000 0.00000000000000 192.217 > 49 51 Ir 0.00000000000000 0.00000000000000 0.50000000000000 192.217 > 49 52 Ir 0.50000000000000 0.00000000000000 0.50000000000000 192.217 > 49 53 Ir 0.25000000000000 0.50000000000000 0.00000000000000 192.217 > 49 54 Ir 0.75000000000000 0.50000000000000 0.00000000000000 192.217 > 49 55 Ir 0.25000000000000 0.50000000000000 0.50000000000000 192.217 > 49 56 Ir 0.75000000000000 0.50000000000000 0.50000000000000 192.217 > 49 57 Cl 0.00000000000000 0.00000000000000 0.25000000000000 35.453 > 57 58 Cl 0.50000000000000 0.00000000000000 0.25000000000000 35.453 > 57 59 Cl 0.00000000000000 0.00000000000000 0.75000000000000 35.453 > 57 60 Cl 0.50000000000000 0.00000000000000 0.75000000000000 35.453 > 57 61 Cl 0.18813534264619 0.71828360839289 0.31758188788855 35.453 > 61 62 Cl 0.68813534264619 0.71828360839289 0.31758188788855 35.453 > 61 63 Cl 0.18813534264619 0.71828360839289 0.81758188788855 35.453 > 61 64 Cl 0.68813534264619 0.71828360839289 0.81758188788855 35.453 > 61 65 Cl 0.17348684790819 0.85664475116650 0.02538939531579 35.453 > 65 66 Cl 0.67348684790819 0.85664475116650 0.02538939531579 35.453 > 65 67 Cl 0.17348684790819 0.85664475116650 0.52538939531579 35.453 > 65 68 Cl 0.67348684790819 0.85664475116650 0.52538939531579 35.453 > 65 69 Cl 0.15248366652770 0.00000000000000 0.31662643632086 35.453 > 69 70 Cl 0.65248366652770 0.00000000000000 0.31662643632086 35.453 > 69 71 Cl 0.15248366652770 0.00000000000000 0.81662643632086 35.453 > 69 72 Cl 0.65248366652770 0.00000000000000 0.81662643632086 35.453 > 69 73 Cl 0.31186465735381 0.71828360839289 0.18241811211145 35.453 > 73 74 Cl 0.81186465735381 0.71828360839289 0.18241811211145 35.453 > 73 75 Cl 0.31186465735381 0.71828360839289 0.68241811211145 35.453 > 73 76 Cl 0.81186465735381 0.71828360839289 0.68241811211145 35.453 > 73 77 Cl 0.17348684790819 0.14335524883350 0.02538939531579 35.453 > 77 78 Cl 0.67348684790819 0.14335524883350 0.02538939531579 35.453 > 77 79 Cl 0.17348684790819 0.14335524883350 0.52538939531579 35.453 > 77 80 Cl 0.67348684790819 0.14335524883350 0.52538939531579 35.453 > 77 81 Cl 0.32651315209181 0.85664475116650 0.47461060468421 35.453 > 81 82 Cl 0.82651315209181 0.85664475116650 0.47461060468421 35.453 > 81 83 Cl 0.32651315209181 0.85664475116650 0.97461060468421 35.453 > 81 84 Cl 0.82651315209181 0.85664475116650 0.97461060468421 35.453 > 81 85 Cl 0.18813534264619 0.28171639160711 0.31758188788855 35.453 > 85 86 Cl 0.68813534264619 0.28171639160711 0.31758188788855 35.453 > 85 87 Cl 0.18813534264619 0.28171639160711 0.81758188788855 35.453 > 85 88 Cl 0.68813534264619 0.28171639160711 0.81758188788855 35.453 > 85 89 Cl 0.34751633347230 0.00000000000000 0.18337356367914 35.453 > 89 90 Cl 0.84751633347230 0.00000000000000 0.18337356367914 35.453 > 89 91 Cl 0.34751633347230 0.00000000000000 0.68337356367914 35.453 > 89 92 Cl 0.84751633347230 0.00000000000000 0.68337356367914 35.453 > 89 93 Cl 0.32651315209181 0.14335524883350 0.47461060468421 35.453 > 93 94 Cl 0.82651315209181 0.14335524883350 0.47461060468421 35.453 > 93 95 Cl 0.32651315209181 0.14335524883350 0.97461060468421 35.453 > 93 96 Cl 0.82651315209181 0.14335524883350 0.97461060468421 35.453 > 93 97 Cl 0.31186465735381 0.28171639160711 0.18241811211145 35.453 > 97 98 Cl 0.81186465735381 0.28171639160711 0.18241811211145 35.453 > 97 99 Cl 0.31186465735381 0.28171639160711 0.68241811211145 35.453 > 97 100 Cl 0.81186465735381 0.28171639160711 0.68241811211145 35.453 > 97 101 Cl 0.25000000000000 0.50000000000000 0.25000000000000 35.453 > 57 102 Cl 0.75000000000000 0.50000000000000 0.25000000000000 35.453 > 57 103 Cl 0.25000000000000 0.50000000000000 0.75000000000000 35.453 > 57 104 Cl 0.75000000000000 0.50000000000000 0.75000000000000 35.453 > 57 105 Cl 0.43813534264619 0.21828360839289 0.31758188788855 35.453 > 61 106 Cl 0.93813534264619 0.21828360839289 0.31758188788855 35.453 > 61 107 Cl 0.43813534264619 0.21828360839289 0.81758188788855 35.453 > 61 108 Cl 0.93813534264619 0.21828360839289 0.81758188788855 35.453 > 61 109 Cl 0.42348684790819 0.35664475116650 0.02538939531579 35.453 > 65 110 Cl 0.92348684790819 0.35664475116650 0.02538939531579 35.453 > 65 111 Cl 0.42348684790819 0.35664475116650 0.52538939531579 35.453 > 65 112 Cl 0.92348684790819 0.35664475116650 0.52538939531579 35.453 > 65 113 Cl 0.40248366652770 0.50000000000000 0.31662643632086 35.453 > 69 114 Cl 0.90248366652770 0.50000000000000 0.31662643632086 35.453 > 69 115 Cl 0.40248366652770 0.50000000000000 0.81662643632086 35.453 > 69 116 Cl 0.90248366652770 0.50000000000000 0.81662643632086 35.453 > 69 117 Cl 0.06186465735381 0.21828360839289 0.18241811211145 35.453 > 73 118 Cl 0.56186465735381 0.21828360839289 0.18241811211145 35.453 > 73 119 Cl 0.06186465735381 0.21828360839289 0.68241811211145 35.453 > 73 120 Cl 0.56186465735381 0.21828360839289 0.68241811211145 35.453 > 73 121 Cl 0.42348684790819 0.64335524883350 0.02538939531579 35.453 > 77 122 Cl 0.92348684790819 0.64335524883350 0.02538939531579 35.453 > 77 123 Cl 0.42348684790819 0.64335524883350 0.52538939531579 35.453 > 77 124 Cl 0.92348684790819 0.64335524883350 0.52538939531579 35.453 > 77 125 Cl 0.07651315209181 0.35664475116650 0.47461060468421 35.453 > 81 126 Cl 0.57651315209181 0.35664475116650 0.47461060468421 35.453 > 81 127 Cl 0.07651315209181 0.35664475116650 0.97461060468421 35.453 > 81 128 Cl 0.57651315209181 0.35664475116650 0.97461060468421 35.453 > 81 129 Cl 0.43813534264619 0.78171639160711 0.31758188788855 35.453 > 85 130 Cl 0.93813534264619 0.78171639160711 0.31758188788855 35.453 > 85 131 Cl 0.43813534264619 0.78171639160711 0.81758188788855 35.453 > 85 132 Cl 0.93813534264619 0.78171639160711 0.81758188788855 35.453 > 85 133 Cl 0.09751633347230 0.50000000000000 0.18337356367914 35.453 > 89 134 Cl 0.59751633347230 0.50000000000000 0.18337356367914 35.453 > 89 135 Cl 0.09751633347230 0.50000000000000 0.68337356367914 35.453 > 89 136 Cl 0.59751633347230 0.50000000000000 0.68337356367914 35.453 > 89 137 Cl 0.07651315209181 0.64335524883350 0.47461060468421 35.453 > 93 138 Cl 0.57651315209181 0.64335524883350 0.47461060468421 35.453 > 93 139 Cl 0.07651315209181 0.64335524883350 0.97461060468421 35.453 > 93 140 Cl 0.57651315209181 0.64335524883350 0.97461060468421 35.453 > 93 141 Cl 0.06186465735381 0.78171639160711 0.18241811211145 35.453 > 97 142 Cl 0.56186465735381 0.78171639160711 0.18241811211145 35.453 > 97 143 Cl 0.06186465735381 0.78171639160711 0.68241811211145 35.453 > 97 144 Cl 0.56186465735381 0.78171639160711 0.68241811211145 35.453 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.1584277 0.0000000 -0.3443244 0.0000000 5.4287777 0.0000000 -0.3443228 0.0000000 7.9031219 -------------------------- Born effective charges -------------------------- 1 Pr 2.7825561 -1.1183288 0.2056868 -0.8002164 3.4187002 -0.1504005 -0.2169674 -0.2135433 3.1865771 2 Pr 2.0664518 0.0000000 -0.4770503 0.0000000 2.7426206 0.0000000 -0.2196531 0.0000000 3.1112813 3 Pr 2.7825561 1.1183288 0.2056868 0.8002164 3.4187002 0.1504005 -0.2169674 0.2135433 3.1865771 4 Pr 2.7825561 1.1183288 0.2056868 0.8002164 3.4187002 0.1504005 -0.2169674 0.2135433 3.1865771 5 Pr 2.0664518 0.0000000 -0.4770503 0.0000000 2.7426206 0.0000000 -0.2196531 0.0000000 3.1112813 6 Pr 2.7825561 -1.1183288 0.2056868 -0.8002164 3.4187002 -0.1504005 -0.2169674 -0.2135433 3.1865771 7 Ir -3.0306335 0.0000000 0.8090744 0.0000000 -4.1607228 0.0000000 0.6103768 0.0000000 -4.7350351 8 Cl -1.0504366 0.0000000 0.0878257 0.0000000 -1.2196796 0.0000000 0.1236712 0.0000000 -1.6286122 9 Cl -1.2930142 0.5426012 0.1280723 0.5112620 -1.2580044 -0.0529146 0.1105792 0.0435766 -1.3934398 10 Cl -1.0700820 0.8332523 -0.3005801 0.5305576 -1.6670595 0.2558630 -0.0881124 0.1430489 -0.9091364 11 Cl -0.8648365 0.0000000 -0.0377578 0.0000000 -1.0396918 0.0000000 0.2416304 0.0000000 -1.6974596 12 Cl -1.2930142 -0.5426012 0.1280723 -0.5112620 -1.2580044 0.0529146 0.1105792 -0.0435766 -1.3934398 13 Cl -1.0700820 -0.8332523 -0.3005801 -0.5305576 -1.6670595 -0.2558630 -0.0881124 -0.1430489 -0.9091364 14 Cl -1.0700820 -0.8332523 -0.3005801 -0.5305576 -1.6670595 -0.2558630 -0.0881124 -0.1430489 -0.9091364 15 Cl -1.2930142 -0.5426012 0.1280723 -0.5112620 -1.2580044 0.0529146 0.1105792 -0.0435766 -1.3934398 16 Cl -0.8648365 0.0000000 -0.0377578 0.0000000 -1.0396918 0.0000000 0.2416304 0.0000000 -1.6974596 17 Cl -1.0700820 0.8332523 -0.3005801 0.5305576 -1.6670595 0.2558630 -0.0881124 0.1430489 -0.9091364 18 Cl -1.2930142 0.5426012 0.1280723 0.5112620 -1.2580044 -0.0529146 0.1105792 0.0435766 -1.3934398 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0007 0.0000 0.0100] [ 0.0007 0.0000 -0.0100] Computing fc3[ 5, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0007 0.0000 0.0100] [ 0.0007 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0007 0.0000 0.0100] [ 0.0007 0.0000 -0.0100] Computing fc3[ 57, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0007 0.0000 0.0100] [ 0.0007 0.0000 -0.0100] Computing fc3[ 61, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0007 0.0000 0.0100] [ 0.0007 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0007 0.0000 0.0100] [ 0.0007 0.0000 -0.0100] Computing fc3[ 69, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0007 0.0000 0.0100] [ 0.0007 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000001 (zzz) -0.00000001 (zzz) -0.00000001 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000003 (xz) -0.00000003 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 04:38:48]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:38:49]------------------------- 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 1 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: C2/m (12) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.184677680765431 -6.297447699999999 0.000000000000000 b 5.184677680765431 6.297447699999999 0.000000000000000 c -0.510484281144634 0.000000000000000 7.254645592888181 Atomic positions (fractional): 1 Pr 0.70707515034569 0.01952235985962 0.23048717982798 140.908 2 Pr 0.19605913246559 0.19605913246559 0.24142898123317 140.908 3 Pr 0.98047764014038 0.29292484965431 0.76951282017202 140.908 4 Pr 0.01952235985962 0.70707515034569 0.23048717982798 140.908 5 Pr 0.80394086753441 0.80394086753441 0.75857101876683 140.908 6 Pr 0.29292484965431 0.98047764014038 0.76951282017202 140.908 7 Ir 0.00000000000000 0.00000000000000 0.00000000000000 192.217 8 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 9 Cl 0.65798707689949 0.09455429368527 0.63516377577709 35.453 10 Cl 0.49032894464987 0.20361844698288 0.05077879063158 35.453 11 Cl 0.30496733305540 0.30496733305540 0.63325287264172 35.453 12 Cl 0.90544570631474 0.34201292310051 0.36483622422291 35.453 13 Cl 0.20361844698288 0.49032894464987 0.05077879063158 35.453 14 Cl 0.79638155301712 0.50967105535012 0.94922120936842 35.453 15 Cl 0.09455429368527 0.65798707689949 0.63516377577709 35.453 16 Cl 0.69503266694460 0.69503266694460 0.36674712735828 35.453 17 Cl 0.50967105535012 0.79638155301712 0.94922120936842 35.453 18 Cl 0.34201292310051 0.90544570631473 0.36483622422291 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 20.738710723061725 0.000000000000000 0.000000000000000 b 0.000000000000000 12.594895399999999 0.000000000000000 c -1.020968562289268 0.000000000000000 14.509291185776362 Atomic positions (fractional): 1 Pr 0.18164937755133 0.65622360475696 0.11524358991399 140.908 > 1 2 Pr 0.68164937755133 0.65622360475696 0.11524358991399 140.908 > 1 3 Pr 0.18164937755133 0.65622360475696 0.61524358991399 140.908 > 1 4 Pr 0.68164937755133 0.65622360475696 0.61524358991399 140.908 > 1 5 Pr 0.09802956623279 0.00000000000000 0.12071449061658 140.908 > 5 6 Pr 0.59802956623279 0.00000000000000 0.12071449061658 140.908 > 5 7 Pr 0.09802956623279 0.00000000000000 0.62071449061659 140.908 > 5 8 Pr 0.59802956623279 0.00000000000000 0.62071449061659 140.908 > 5 9 Pr 0.31835062244867 0.65622360475696 0.38475641008601 140.908 > 9 10 Pr 0.81835062244867 0.65622360475696 0.38475641008601 140.908 > 9 11 Pr 0.31835062244867 0.65622360475696 0.88475641008601 140.908 > 9 12 Pr 0.81835062244867 0.65622360475696 0.88475641008601 140.908 > 9 13 Pr 0.18164937755133 0.34377639524304 0.11524358991399 140.908 > 13 14 Pr 0.68164937755133 0.34377639524304 0.11524358991399 140.908 > 13 15 Pr 0.18164937755133 0.34377639524304 0.61524358991399 140.908 > 13 16 Pr 0.68164937755133 0.34377639524304 0.61524358991399 140.908 > 13 17 Pr 0.40197043376721 0.00000000000000 0.37928550938341 140.908 > 17 18 Pr 0.90197043376721 0.00000000000000 0.37928550938341 140.908 > 17 19 Pr 0.40197043376721 0.00000000000000 0.87928550938341 140.908 > 17 20 Pr 0.90197043376721 0.00000000000000 0.87928550938341 140.908 > 17 21 Pr 0.31835062244867 0.34377639524304 0.38475641008601 140.908 > 21 22 Pr 0.81835062244867 0.34377639524304 0.38475641008601 140.908 > 21 23 Pr 0.31835062244867 0.34377639524304 0.88475641008601 140.908 > 21 24 Pr 0.81835062244867 0.34377639524304 0.88475641008601 140.908 > 21 25 Pr 0.43164937755133 0.15622360475696 0.11524358991399 140.908 > 1 26 Pr 0.93164937755133 0.15622360475696 0.11524358991399 140.908 > 1 27 Pr 0.43164937755133 0.15622360475696 0.61524358991399 140.908 > 1 28 Pr 0.93164937755133 0.15622360475696 0.61524358991399 140.908 > 1 29 Pr 0.34802956623279 0.50000000000000 0.12071449061658 140.908 > 5 30 Pr 0.84802956623279 0.50000000000000 0.12071449061658 140.908 > 5 31 Pr 0.34802956623279 0.50000000000000 0.62071449061659 140.908 > 5 32 Pr 0.84802956623279 0.50000000000000 0.62071449061659 140.908 > 5 33 Pr 0.06835062244867 0.15622360475696 0.38475641008601 140.908 > 9 34 Pr 0.56835062244867 0.15622360475696 0.38475641008601 140.908 > 9 35 Pr 0.06835062244867 0.15622360475696 0.88475641008601 140.908 > 9 36 Pr 0.56835062244867 0.15622360475696 0.88475641008601 140.908 > 9 37 Pr 0.43164937755133 0.84377639524304 0.11524358991399 140.908 > 13 38 Pr 0.93164937755133 0.84377639524304 0.11524358991399 140.908 > 13 39 Pr 0.43164937755133 0.84377639524304 0.61524358991399 140.908 > 13 40 Pr 0.93164937755133 0.84377639524304 0.61524358991399 140.908 > 13 41 Pr 0.15197043376721 0.50000000000000 0.37928550938341 140.908 > 17 42 Pr 0.65197043376721 0.50000000000000 0.37928550938341 140.908 > 17 43 Pr 0.15197043376721 0.50000000000000 0.87928550938341 140.908 > 17 44 Pr 0.65197043376721 0.50000000000000 0.87928550938341 140.908 > 17 45 Pr 0.06835062244867 0.84377639524304 0.38475641008601 140.908 > 21 46 Pr 0.56835062244867 0.84377639524304 0.38475641008601 140.908 > 21 47 Pr 0.06835062244867 0.84377639524304 0.88475641008601 140.908 > 21 48 Pr 0.56835062244867 0.84377639524304 0.88475641008601 140.908 > 21 49 Ir 0.00000000000000 0.00000000000000 0.00000000000000 192.217 > 49 50 Ir 0.50000000000000 0.00000000000000 0.00000000000000 192.217 > 49 51 Ir 0.00000000000000 0.00000000000000 0.50000000000000 192.217 > 49 52 Ir 0.50000000000000 0.00000000000000 0.50000000000000 192.217 > 49 53 Ir 0.25000000000000 0.50000000000000 0.00000000000000 192.217 > 49 54 Ir 0.75000000000000 0.50000000000000 0.00000000000000 192.217 > 49 55 Ir 0.25000000000000 0.50000000000000 0.50000000000000 192.217 > 49 56 Ir 0.75000000000000 0.50000000000000 0.50000000000000 192.217 > 49 57 Cl 0.00000000000000 0.00000000000000 0.25000000000000 35.453 > 57 58 Cl 0.50000000000000 0.00000000000000 0.25000000000000 35.453 > 57 59 Cl 0.00000000000000 0.00000000000000 0.75000000000000 35.453 > 57 60 Cl 0.50000000000000 0.00000000000000 0.75000000000000 35.453 > 57 61 Cl 0.18813534264619 0.71828360839289 0.31758188788855 35.453 > 61 62 Cl 0.68813534264619 0.71828360839289 0.31758188788855 35.453 > 61 63 Cl 0.18813534264619 0.71828360839289 0.81758188788855 35.453 > 61 64 Cl 0.68813534264619 0.71828360839289 0.81758188788855 35.453 > 61 65 Cl 0.17348684790819 0.85664475116650 0.02538939531579 35.453 > 65 66 Cl 0.67348684790819 0.85664475116650 0.02538939531579 35.453 > 65 67 Cl 0.17348684790819 0.85664475116650 0.52538939531579 35.453 > 65 68 Cl 0.67348684790819 0.85664475116650 0.52538939531579 35.453 > 65 69 Cl 0.15248366652770 0.00000000000000 0.31662643632086 35.453 > 69 70 Cl 0.65248366652770 0.00000000000000 0.31662643632086 35.453 > 69 71 Cl 0.15248366652770 0.00000000000000 0.81662643632086 35.453 > 69 72 Cl 0.65248366652770 0.00000000000000 0.81662643632086 35.453 > 69 73 Cl 0.31186465735381 0.71828360839289 0.18241811211145 35.453 > 73 74 Cl 0.81186465735381 0.71828360839289 0.18241811211145 35.453 > 73 75 Cl 0.31186465735381 0.71828360839289 0.68241811211145 35.453 > 73 76 Cl 0.81186465735381 0.71828360839289 0.68241811211145 35.453 > 73 77 Cl 0.17348684790819 0.14335524883350 0.02538939531579 35.453 > 77 78 Cl 0.67348684790819 0.14335524883350 0.02538939531579 35.453 > 77 79 Cl 0.17348684790819 0.14335524883350 0.52538939531579 35.453 > 77 80 Cl 0.67348684790819 0.14335524883350 0.52538939531579 35.453 > 77 81 Cl 0.32651315209181 0.85664475116650 0.47461060468421 35.453 > 81 82 Cl 0.82651315209181 0.85664475116650 0.47461060468421 35.453 > 81 83 Cl 0.32651315209181 0.85664475116650 0.97461060468421 35.453 > 81 84 Cl 0.82651315209181 0.85664475116650 0.97461060468421 35.453 > 81 85 Cl 0.18813534264619 0.28171639160711 0.31758188788855 35.453 > 85 86 Cl 0.68813534264619 0.28171639160711 0.31758188788855 35.453 > 85 87 Cl 0.18813534264619 0.28171639160711 0.81758188788855 35.453 > 85 88 Cl 0.68813534264619 0.28171639160711 0.81758188788855 35.453 > 85 89 Cl 0.34751633347230 0.00000000000000 0.18337356367914 35.453 > 89 90 Cl 0.84751633347230 0.00000000000000 0.18337356367914 35.453 > 89 91 Cl 0.34751633347230 0.00000000000000 0.68337356367914 35.453 > 89 92 Cl 0.84751633347230 0.00000000000000 0.68337356367914 35.453 > 89 93 Cl 0.32651315209181 0.14335524883350 0.47461060468421 35.453 > 93 94 Cl 0.82651315209181 0.14335524883350 0.47461060468421 35.453 > 93 95 Cl 0.32651315209181 0.14335524883350 0.97461060468421 35.453 > 93 96 Cl 0.82651315209181 0.14335524883350 0.97461060468421 35.453 > 93 97 Cl 0.31186465735381 0.28171639160711 0.18241811211145 35.453 > 97 98 Cl 0.81186465735381 0.28171639160711 0.18241811211145 35.453 > 97 99 Cl 0.31186465735381 0.28171639160711 0.68241811211145 35.453 > 97 100 Cl 0.81186465735381 0.28171639160711 0.68241811211145 35.453 > 97 101 Cl 0.25000000000000 0.50000000000000 0.25000000000000 35.453 > 57 102 Cl 0.75000000000000 0.50000000000000 0.25000000000000 35.453 > 57 103 Cl 0.25000000000000 0.50000000000000 0.75000000000000 35.453 > 57 104 Cl 0.75000000000000 0.50000000000000 0.75000000000000 35.453 > 57 105 Cl 0.43813534264619 0.21828360839289 0.31758188788855 35.453 > 61 106 Cl 0.93813534264619 0.21828360839289 0.31758188788855 35.453 > 61 107 Cl 0.43813534264619 0.21828360839289 0.81758188788855 35.453 > 61 108 Cl 0.93813534264619 0.21828360839289 0.81758188788855 35.453 > 61 109 Cl 0.42348684790819 0.35664475116650 0.02538939531579 35.453 > 65 110 Cl 0.92348684790819 0.35664475116650 0.02538939531579 35.453 > 65 111 Cl 0.42348684790819 0.35664475116650 0.52538939531579 35.453 > 65 112 Cl 0.92348684790819 0.35664475116650 0.52538939531579 35.453 > 65 113 Cl 0.40248366652770 0.50000000000000 0.31662643632086 35.453 > 69 114 Cl 0.90248366652770 0.50000000000000 0.31662643632086 35.453 > 69 115 Cl 0.40248366652770 0.50000000000000 0.81662643632086 35.453 > 69 116 Cl 0.90248366652770 0.50000000000000 0.81662643632086 35.453 > 69 117 Cl 0.06186465735381 0.21828360839289 0.18241811211145 35.453 > 73 118 Cl 0.56186465735381 0.21828360839289 0.18241811211145 35.453 > 73 119 Cl 0.06186465735381 0.21828360839289 0.68241811211145 35.453 > 73 120 Cl 0.56186465735381 0.21828360839289 0.68241811211145 35.453 > 73 121 Cl 0.42348684790819 0.64335524883350 0.02538939531579 35.453 > 77 122 Cl 0.92348684790819 0.64335524883350 0.02538939531579 35.453 > 77 123 Cl 0.42348684790819 0.64335524883350 0.52538939531579 35.453 > 77 124 Cl 0.92348684790819 0.64335524883350 0.52538939531579 35.453 > 77 125 Cl 0.07651315209181 0.35664475116650 0.47461060468421 35.453 > 81 126 Cl 0.57651315209181 0.35664475116650 0.47461060468421 35.453 > 81 127 Cl 0.07651315209181 0.35664475116650 0.97461060468421 35.453 > 81 128 Cl 0.57651315209181 0.35664475116650 0.97461060468421 35.453 > 81 129 Cl 0.43813534264619 0.78171639160711 0.31758188788855 35.453 > 85 130 Cl 0.93813534264619 0.78171639160711 0.31758188788855 35.453 > 85 131 Cl 0.43813534264619 0.78171639160711 0.81758188788855 35.453 > 85 132 Cl 0.93813534264619 0.78171639160711 0.81758188788855 35.453 > 85 133 Cl 0.09751633347230 0.50000000000000 0.18337356367914 35.453 > 89 134 Cl 0.59751633347230 0.50000000000000 0.18337356367914 35.453 > 89 135 Cl 0.09751633347230 0.50000000000000 0.68337356367914 35.453 > 89 136 Cl 0.59751633347230 0.50000000000000 0.68337356367914 35.453 > 89 137 Cl 0.07651315209181 0.64335524883350 0.47461060468421 35.453 > 93 138 Cl 0.57651315209181 0.64335524883350 0.47461060468421 35.453 > 93 139 Cl 0.07651315209181 0.64335524883350 0.97461060468421 35.453 > 93 140 Cl 0.57651315209181 0.64335524883350 0.97461060468421 35.453 > 93 141 Cl 0.06186465735381 0.78171639160711 0.18241811211145 35.453 > 97 142 Cl 0.56186465735381 0.78171639160711 0.18241811211145 35.453 > 97 143 Cl 0.06186465735381 0.78171639160711 0.68241811211145 35.453 > 97 144 Cl 0.56186465735381 0.78171639160711 0.68241811211145 35.453 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.1584277 0.0000000 -0.3443244 0.0000000 5.4287777 0.0000000 -0.3443228 0.0000000 7.9031219 -------------------------- Born effective charges -------------------------- 1 Pr 2.7825561 -1.1183288 0.2056868 -0.8002164 3.4187002 -0.1504005 -0.2169674 -0.2135433 3.1865771 2 Pr 2.0664518 0.0000000 -0.4770503 0.0000000 2.7426206 0.0000000 -0.2196531 0.0000000 3.1112813 3 Pr 2.7825561 1.1183288 0.2056868 0.8002164 3.4187002 0.1504005 -0.2169674 0.2135433 3.1865771 4 Pr 2.7825561 1.1183288 0.2056868 0.8002164 3.4187002 0.1504005 -0.2169674 0.2135433 3.1865771 5 Pr 2.0664518 0.0000000 -0.4770503 0.0000000 2.7426206 0.0000000 -0.2196531 0.0000000 3.1112813 6 Pr 2.7825561 -1.1183288 0.2056868 -0.8002164 3.4187002 -0.1504005 -0.2169674 -0.2135433 3.1865771 7 Ir -3.0306335 0.0000000 0.8090744 0.0000000 -4.1607228 0.0000000 0.6103768 0.0000000 -4.7350351 8 Cl -1.0504366 0.0000000 0.0878257 0.0000000 -1.2196796 0.0000000 0.1236712 0.0000000 -1.6286122 9 Cl -1.2930142 0.5426012 0.1280723 0.5112620 -1.2580044 -0.0529146 0.1105792 0.0435766 -1.3934398 10 Cl -1.0700820 0.8332523 -0.3005801 0.5305576 -1.6670595 0.2558630 -0.0881124 0.1430489 -0.9091364 11 Cl -0.8648365 0.0000000 -0.0377578 0.0000000 -1.0396918 0.0000000 0.2416304 0.0000000 -1.6974596 12 Cl -1.2930142 -0.5426012 0.1280723 -0.5112620 -1.2580044 0.0529146 0.1105792 -0.0435766 -1.3934398 13 Cl -1.0700820 -0.8332523 -0.3005801 -0.5305576 -1.6670595 -0.2558630 -0.0881124 -0.1430489 -0.9091364 14 Cl -1.0700820 -0.8332523 -0.3005801 -0.5305576 -1.6670595 -0.2558630 -0.0881124 -0.1430489 -0.9091364 15 Cl -1.2930142 -0.5426012 0.1280723 -0.5112620 -1.2580044 0.0529146 0.1105792 -0.0435766 -1.3934398 16 Cl -0.8648365 0.0000000 -0.0377578 0.0000000 -1.0396918 0.0000000 0.2416304 0.0000000 -1.6974596 17 Cl -1.0700820 0.8332523 -0.3005801 0.5305576 -1.6670595 0.2558630 -0.0881124 0.1430489 -0.9091364 18 Cl -1.2930142 0.5426012 0.1280723 0.5112620 -1.2580044 -0.0529146 0.1105792 0.0435766 -1.3934398 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (zzz) -0.00000001 (zzz) -0.00000001 (zzz) 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 ... [ 6 6 7 ] 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: 0.53, Number of G-points: 301, Lambda: 0.14 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/76) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 76 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 2.096 ( 0.000 0.000 0.000) 0.000 2.259 ( 0.000 0.000 0.000) 0.000 2.269 ( 0.000 0.000 0.000) 0.000 2.437 ( 0.000 0.000 0.000) 0.000 2.492 ( 0.000 0.000 0.000) 0.000 2.599 ( 0.000 0.000 0.000) 0.000 2.767 ( 0.000 0.000 0.000) 0.000 2.815 ( 0.000 0.000 0.000) 0.000 2.873 ( 0.000 0.000 0.000) 0.000 2.955 ( 0.000 0.000 0.000) 0.000 3.038 ( 0.000 0.000 0.000) 0.000 3.271 ( 0.000 0.000 0.000) 0.000 3.280 ( 0.000 0.000 0.000) 0.000 3.301 ( 0.000 0.000 0.000) 0.000 3.393 ( 0.000 0.000 0.000) 0.000 3.736 ( 0.000 0.000 0.000) 0.000 3.874 ( 0.000 0.000 0.000) 0.000 3.940 ( 0.000 0.000 0.000) 0.000 3.966 ( 0.000 0.000 0.000) 0.000 4.232 ( 0.000 0.000 0.000) 0.000 4.310 ( 0.000 0.000 0.000) 0.000 4.500 ( 0.000 0.000 0.000) 0.000 4.507 ( 0.000 0.000 0.000) 0.000 4.520 ( 0.000 0.000 0.000) 0.000 4.532 ( 0.000 0.000 0.000) 0.000 4.598 ( 0.000 0.000 0.000) 0.000 4.661 ( 0.000 0.000 0.000) 0.000 4.843 ( 0.000 0.000 0.000) 0.000 4.932 ( 0.000 0.000 0.000) 0.000 4.940 ( 0.000 0.000 0.000) 0.000 5.069 ( 0.000 0.000 0.000) 0.000 5.231 ( 0.000 0.000 0.000) 0.000 5.272 ( 0.000 0.000 0.000) 0.000 5.335 ( 0.000 0.000 0.000) 0.000 5.342 ( 0.000 0.000 0.000) 0.000 5.447 ( 0.000 0.000 0.000) 0.000 5.660 ( 0.000 0.000 0.000) 0.000 5.790 ( 0.000 0.000 0.000) 0.000 5.860 ( 0.000 0.000 0.000) 0.000 6.034 ( 0.000 0.000 0.000) 0.000 6.072 ( 0.000 0.000 0.000) 0.000 6.178 ( 0.000 0.000 0.000) 0.000 6.382 ( 0.000 0.000 0.000) 0.000 6.487 ( 0.000 0.000 0.000) 0.000 6.491 ( 0.000 0.000 0.000) 0.000 6.504 ( 0.000 0.000 0.000) 0.000 6.592 ( 0.000 0.000 0.000) 0.000 6.617 ( 0.000 0.000 0.000) 0.000 6.777 ( 0.000 0.000 0.000) 0.000 7.102 ( 0.000 0.000 0.000) 0.000 7.962 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/76) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.337 ( 11.542 -10.884 1.833) 15.970 0.398 ( 14.746 -11.220 -2.559) 18.705 0.687 ( 21.233 -23.251 0.498) 31.491 1.957 ( -5.711 11.045 -0.226) 12.436 2.208 ( -4.695 2.998 -3.255) 6.452 2.307 ( 0.510 -2.411 0.043) 2.464 2.437 ( -1.238 0.458 1.061) 1.693 2.514 ( -0.689 -0.559 -2.899) 3.031 2.580 ( 1.176 -2.240 2.509) 3.563 2.752 ( -2.227 -1.890 -4.620) 5.466 2.817 ( 1.867 3.818 2.429) 4.895 2.967 ( 1.931 0.102 -1.089) 2.220 2.993 ( 2.495 -4.196 4.883) 6.905 3.031 ( -2.882 -0.703 -0.119) 2.969 3.243 ( -1.779 3.833 -3.269) 5.343 3.299 ( 0.304 -0.366 -0.459) 0.661 3.365 ( -1.229 0.120 0.168) 1.246 3.451 ( 1.096 3.184 -7.055) 7.818 3.736 ( -1.964 -0.230 0.718) 2.103 3.804 ( -4.597 -0.360 1.324) 4.797 3.963 ( 0.585 0.384 -1.095) 1.299 4.112 ( -2.476 -11.212 -0.356) 11.488 4.275 ( -0.785 -0.119 -6.832) 6.878 4.293 ( 3.137 5.418 -1.906) 6.545 4.466 ( -1.003 -0.648 -3.767) 3.952 4.505 ( 0.564 1.142 0.527) 1.378 4.547 ( 1.071 -1.125 -2.273) 2.753 4.581 ( 1.655 -1.582 4.394) 4.954 4.591 ( -0.467 1.588 0.562) 1.748 4.638 ( 0.922 2.867 3.943) 4.962 4.863 ( -1.565 -0.212 0.083) 1.582 4.956 ( -0.555 -1.119 0.592) 1.383 4.990 ( 1.179 -1.156 2.412) 2.923 5.033 ( -3.459 -0.945 4.039) 5.401 5.246 ( -1.166 1.383 -1.509) 2.356 5.251 ( -0.313 0.683 -0.763) 1.070 5.314 ( 0.232 -2.720 0.742) 2.829 5.469 ( 4.130 -0.944 0.740) 4.300 5.590 ( -0.609 2.223 -4.563) 5.112 5.712 ( 2.749 -1.331 -2.449) 3.915 5.801 ( -2.843 -1.253 -2.636) 4.074 5.937 ( -5.390 -3.846 -6.342) 9.169 6.057 ( -0.036 2.595 2.572) 3.654 6.159 ( -0.666 0.518 3.508) 3.608 6.187 ( 0.210 0.007 8.584) 8.586 6.354 ( -2.342 1.721 0.257) 2.918 6.461 ( -2.790 -0.549 0.997) 3.014 6.517 ( 1.565 0.697 -1.930) 2.581 6.588 ( -0.130 -0.243 0.520) 0.589 6.660 ( 4.249 0.210 -0.563) 4.291 6.800 ( 1.345 -1.859 0.728) 2.407 7.028 ( 2.191 0.816 2.150) 3.176 7.203 ( -5.908 -6.479 2.150) 9.028 7.968 ( 0.379 -0.150 -0.986) 1.067 ======================= Grid point 2 (3/76) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.649 ( 9.129 -9.589 0.985) 13.276 0.740 ( 10.814 -8.325 -2.150) 13.816 1.251 ( 13.336 -17.469 2.095) 22.078 1.694 ( -5.951 12.075 0.074) 13.462 2.041 ( -6.378 6.585 -3.640) 9.864 2.269 ( -2.788 1.999 -3.488) 4.893 2.479 ( 1.312 -5.378 3.529) 6.565 2.538 ( 0.905 -1.441 -0.783) 1.873 2.639 ( 2.737 -0.453 1.427) 3.120 2.756 ( 0.395 -0.581 -2.970) 3.052 2.805 ( 1.518 1.451 1.220) 2.429 2.961 ( -2.208 0.144 0.481) 2.264 3.012 ( 2.032 2.324 -2.063) 3.713 3.065 ( -0.295 1.002 0.281) 1.082 3.143 ( -2.503 -0.196 2.101) 3.274 3.284 ( -3.927 -0.745 -1.758) 4.367 3.355 ( 1.207 1.571 0.165) 1.988 3.393 ( -1.600 3.343 0.986) 3.836 3.666 ( -3.121 1.236 -1.112) 3.536 3.808 ( -0.045 -3.842 0.235) 3.850 3.943 ( -0.788 1.966 0.472) 2.170 4.231 ( 1.951 -4.266 -1.119) 4.822 4.257 ( -2.425 -2.365 -1.816) 3.844 4.286 ( 3.361 2.140 -0.462) 4.011 4.473 ( 0.980 0.510 -0.117) 1.111 4.496 ( 0.420 1.218 0.086) 1.291 4.528 ( -0.024 4.357 0.242) 4.364 4.578 ( 0.319 -1.647 -3.911) 4.255 4.633 ( 2.087 -0.755 2.604) 3.421 4.649 ( 0.701 -0.886 3.217) 3.409 4.830 ( -3.125 0.146 1.017) 3.290 4.885 ( -4.220 1.988 0.011) 4.665 4.977 ( -1.211 -2.738 0.809) 3.101 5.125 ( 5.575 -1.351 2.173) 6.134 5.203 ( -0.564 2.581 -0.317) 2.661 5.248 ( -2.657 -2.813 -0.652) 3.924 5.380 ( 1.924 -3.051 0.667) 3.668 5.465 ( -4.317 3.155 -1.144) 5.468 5.554 ( 2.486 1.970 -0.423) 3.200 5.748 ( 1.671 -0.332 -1.639) 2.364 5.799 ( 0.195 -2.109 -1.862) 2.820 5.948 ( 0.331 -2.696 -3.625) 4.530 6.025 ( -0.665 0.753 0.931) 1.369 6.132 ( -2.137 0.735 -0.125) 2.263 6.195 ( 0.077 0.109 3.887) 3.889 6.275 ( -2.681 3.040 0.391) 4.072 6.433 ( -1.390 -0.578 0.014) 1.505 6.511 ( -1.103 -0.027 -0.468) 1.199 6.593 ( 0.544 0.320 0.555) 0.840 6.718 ( 3.164 0.604 -0.654) 3.287 6.856 ( 1.560 -1.963 0.784) 2.627 7.070 ( 2.445 -1.138 0.933) 2.854 7.185 ( -3.322 -1.558 0.951) 3.791 7.975 ( 0.292 -0.202 -0.356) 0.503 ======================= Grid point 3 (4/76) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.813 ( 0.000 -0.000 -0.000) 0.000 0.898 ( 0.000 -0.000 0.000) 0.000 1.503 ( -0.000 -0.000 -0.000) 0.000 1.535 ( 0.000 0.000 0.000) 0.000 1.915 ( 0.000 -0.000 0.000) 0.000 2.228 ( 0.000 -0.000 0.000) 0.000 2.532 ( 0.000 -0.000 0.000) 0.000 2.561 ( 0.000 0.000 -0.000) 0.000 2.686 ( -0.000 0.000 -0.000) 0.000 2.746 ( 0.000 0.000 0.000) 0.000 2.823 ( -0.000 -0.000 -0.000) 0.000 2.929 ( 0.000 -0.000 -0.000) 0.000 2.985 ( 0.000 -0.000 0.000) 0.000 3.035 ( 0.000 -0.000 0.000) 0.000 3.187 ( -0.000 0.000 -0.000) 0.000 3.214 ( 0.000 -0.000 0.000) 0.000 3.351 ( 0.000 -0.000 -0.000) 0.000 3.359 ( 0.000 -0.000 -0.000) 0.000 3.632 ( 0.000 -0.000 -0.000) 0.000 3.858 ( 0.000 0.000 0.000) 0.000 3.904 ( 0.000 -0.000 0.000) 0.000 4.250 ( 0.000 -0.000 -0.000) 0.000 4.261 ( 0.000 -0.000 0.000) 0.000 4.324 ( 0.000 -0.000 0.000) 0.000 4.461 ( 0.000 -0.000 0.000) 0.000 4.491 ( 0.000 -0.000 -0.000) 0.000 4.516 ( 0.000 -0.000 -0.000) 0.000 4.586 ( 0.000 0.000 0.000) 0.000 4.664 ( -0.000 -0.000 -0.000) 0.000 4.671 ( 0.000 -0.000 0.000) 0.000 4.776 ( 0.000 -0.000 -0.000) 0.000 4.843 ( 0.000 -0.000 0.000) 0.000 5.004 ( 0.000 -0.000 -0.000) 0.000 5.166 ( 0.000 -0.000 0.000) 0.000 5.217 ( 0.000 0.000 0.000) 0.000 5.221 ( -0.000 -0.000 -0.000) 0.000 5.353 ( 0.000 -0.000 0.000) 0.000 5.456 ( 0.000 -0.000 -0.000) 0.000 5.557 ( 0.000 -0.000 -0.000) 0.000 5.770 ( 0.000 -0.000 -0.000) 0.000 5.826 ( 0.000 -0.000 -0.000) 0.000 5.959 ( 0.000 -0.000 -0.000) 0.000 6.031 ( 0.000 -0.000 -0.000) 0.000 6.090 ( 0.000 0.000 0.000) 0.000 6.202 ( 0.000 0.000 0.000) 0.000 6.224 ( 0.000 -0.000 0.000) 0.000 6.427 ( 0.000 -0.000 0.000) 0.000 6.499 ( 0.000 -0.000 -0.000) 0.000 6.596 ( 0.000 -0.000 0.000) 0.000 6.739 ( 0.000 -0.000 0.000) 0.000 6.884 ( 0.000 -0.000 0.000) 0.000 7.118 ( 0.000 0.000 -0.000) 0.000 7.150 ( -0.000 0.000 0.000) 0.000 7.979 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 8 (5/76) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.582 ( 16.962 0.000 1.117) 16.998 0.597 ( 17.546 0.000 1.709) 17.629 0.909 ( 22.322 0.000 -1.077) 22.348 1.869 ( -12.315 -0.000 -0.537) 12.327 2.145 ( -5.483 -0.000 -4.331) 6.987 2.314 ( 0.967 0.000 -0.390) 1.043 2.404 ( -5.133 -0.000 -1.027) 5.235 2.499 ( 0.518 0.000 0.736) 0.900 2.622 ( 5.879 0.000 -1.750) 6.134 2.633 ( -2.957 -0.000 -3.180) 4.343 2.939 ( -3.434 -0.000 0.708) 3.506 2.987 ( 4.037 0.000 2.723) 4.870 2.989 ( 4.623 0.000 6.053) 7.617 3.033 ( 3.921 0.000 -4.319) 5.834 3.205 ( -4.523 -0.000 -2.369) 5.106 3.268 ( -5.108 -0.000 -0.671) 5.152 3.374 ( 1.650 0.000 4.255) 4.564 3.506 ( 1.121 0.000 -8.609) 8.681 3.689 ( -6.862 -0.000 -1.199) 6.966 3.730 ( 0.427 0.000 1.417) 1.480 4.007 ( 0.990 0.000 -0.390) 1.064 4.020 ( 2.792 0.000 1.594) 3.215 4.243 ( -2.028 -0.000 1.089) 2.302 4.398 ( 3.363 0.000 -2.797) 4.374 4.421 ( -1.199 -0.000 -9.769) 9.842 4.531 ( 0.101 0.000 2.285) 2.287 4.559 ( 3.380 0.000 -1.307) 3.624 4.566 ( -1.697 -0.000 2.262) 2.828 4.640 ( 2.054 0.000 4.865) 5.281 4.677 ( 0.053 0.000 4.540) 4.541 4.840 ( -0.714 -0.000 -0.788) 1.064 4.886 ( -4.883 -0.000 2.867) 5.662 4.934 ( -1.881 -0.000 -0.782) 2.037 5.106 ( 5.380 0.000 0.061) 5.380 5.206 ( -3.058 -0.000 1.715) 3.506 5.279 ( -1.170 -0.000 -0.278) 1.202 5.308 ( 3.474 0.000 -0.486) 3.508 5.452 ( -0.414 -0.000 1.645) 1.696 5.655 ( 2.126 0.000 -7.560) 7.853 5.739 ( 2.482 0.000 -1.781) 3.055 5.779 ( -6.127 -0.000 -2.820) 6.745 5.797 ( 2.011 0.000 -0.596) 2.098 6.059 ( -1.007 -0.000 2.443) 2.643 6.159 ( -0.838 -0.000 -1.140) 1.414 6.193 ( -0.559 -0.000 7.132) 7.154 6.335 ( -2.550 -0.000 0.405) 2.582 6.388 ( -4.694 -0.000 1.399) 4.898 6.534 ( -3.158 -0.000 1.010) 3.316 6.588 ( 3.001 0.000 -3.482) 4.597 6.733 ( 3.472 0.000 -1.470) 3.770 6.779 ( 1.352 0.000 2.835) 3.141 7.118 ( 0.831 0.000 1.181) 1.444 7.133 ( 4.221 0.000 1.981) 4.663 7.973 ( 0.447 0.000 -0.404) 0.602 ======================= Grid point 9 (6/76) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.823 ( 14.702 0.533 2.676) 14.953 0.881 ( 13.337 -1.375 -2.665) 13.670 1.233 ( 5.585 -7.351 2.603) 9.591 1.655 ( -8.806 1.385 1.091) 8.981 2.014 ( -5.542 4.269 -5.194) 8.713 2.254 ( -3.020 2.240 -3.740) 5.304 2.396 ( -3.105 -7.539 -0.494) 8.168 2.544 ( 2.495 -0.754 1.713) 3.119 2.609 ( -0.853 -1.287 -1.175) 1.940 2.719 ( 3.968 -0.435 -1.474) 4.255 2.903 ( -3.012 -1.746 1.944) 3.988 2.991 ( 1.561 3.987 0.706) 4.340 3.037 ( -1.651 3.288 1.347) 3.918 3.082 ( 2.194 2.204 -2.885) 4.242 3.155 ( 4.189 -0.941 2.540) 4.989 3.206 ( -2.731 -0.648 -2.161) 3.542 3.377 ( -0.833 1.509 5.096) 5.379 3.462 ( 0.582 5.564 -2.548) 6.147 3.603 ( -3.790 -1.498 -1.634) 4.391 3.781 ( 2.459 -3.187 -0.977) 4.142 3.974 ( -0.395 2.842 1.043) 3.053 4.123 ( -0.348 -6.295 0.964) 6.378 4.230 ( -0.524 -1.642 4.745) 5.048 4.365 ( 0.208 2.804 -3.011) 4.120 4.431 ( -1.785 -1.723 -4.961) 5.547 4.487 ( -3.847 1.223 -1.825) 4.430 4.565 ( -0.117 -0.574 0.373) 0.695 4.634 ( 4.935 1.111 0.221) 5.063 4.659 ( 1.248 1.689 4.075) 4.585 4.672 ( 0.931 0.166 4.082) 4.191 4.813 ( -0.984 2.369 -0.755) 2.674 4.850 ( -0.978 -0.301 -0.902) 1.364 4.940 ( 1.683 -3.096 0.995) 3.662 5.141 ( -1.909 -2.190 -2.423) 3.784 5.201 ( 0.181 0.475 -2.444) 2.496 5.252 ( 1.892 2.427 3.795) 4.885 5.395 ( 4.690 -1.922 -0.942) 5.156 5.439 ( -2.493 1.189 0.702) 2.850 5.579 ( -2.896 2.142 -1.938) 4.090 5.749 ( -1.342 -1.047 -0.178) 1.711 5.774 ( 2.048 -1.956 -1.285) 3.110 5.907 ( 3.803 -5.465 -2.228) 7.021 6.045 ( 0.625 2.897 0.737) 3.054 6.110 ( -3.871 1.934 0.339) 4.341 6.177 ( -1.964 -1.682 1.007) 2.775 6.272 ( -3.161 2.264 2.968) 4.892 6.360 ( -1.770 -4.189 -0.114) 4.548 6.489 ( -1.903 -0.111 1.559) 2.463 6.620 ( 1.641 0.848 -2.774) 3.333 6.755 ( 0.132 0.437 -0.697) 0.833 6.828 ( 1.225 -1.662 1.101) 2.340 7.137 ( 1.400 -0.401 0.760) 1.642 7.197 ( 5.232 2.844 0.604) 5.986 7.979 ( 0.355 0.011 0.139) 0.381 ======================= Grid point 10 (7/76) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.970 ( 3.056 7.870 1.369) 8.553 0.988 ( 6.647 12.208 0.379) 13.905 1.239 ( -8.825 -13.745 -1.779) 16.431 1.633 ( 0.492 2.284 4.605) 5.164 1.918 ( 0.664 -0.413 -3.517) 3.603 2.217 ( -0.900 -2.089 -1.463) 2.705 2.431 ( -6.104 -8.772 -2.570) 10.991 2.573 ( 2.148 1.814 0.097) 2.813 2.617 ( -1.623 -0.905 -0.419) 1.905 2.726 ( -0.241 3.235 -0.203) 3.250 2.873 ( -4.437 -2.807 3.995) 6.598 2.916 ( -2.624 -1.302 -2.930) 4.143 3.046 ( 7.028 5.782 5.224) 10.493 3.063 ( -0.115 2.219 -1.130) 2.493 3.184 ( 1.864 1.615 -3.566) 4.335 3.264 ( 4.158 -1.454 2.303) 4.970 3.358 ( 0.851 0.220 0.081) 0.882 3.397 ( 0.102 4.693 -0.476) 4.718 3.611 ( 0.602 -3.218 0.002) 3.273 3.852 ( 1.136 -1.442 -0.804) 2.004 3.939 ( 1.300 2.087 0.200) 2.466 4.156 ( -2.694 -3.522 1.232) 4.602 4.270 ( -1.155 -3.268 5.381) 6.400 4.333 ( -0.798 1.805 2.429) 3.130 4.413 ( -4.885 -3.610 -2.427) 6.541 4.417 ( -0.736 0.210 -5.495) 5.548 4.556 ( -0.124 1.087 -1.043) 1.511 4.631 ( 0.653 3.142 2.807) 4.264 4.652 ( -2.078 1.541 0.010) 2.587 4.711 ( 3.211 1.102 3.009) 4.536 4.821 ( 5.571 -0.113 -3.333) 6.493 4.858 ( 1.744 0.167 -1.246) 2.149 5.007 ( 0.939 -0.461 0.889) 1.373 5.119 ( -3.713 -1.841 -3.022) 5.129 5.188 ( 0.917 0.500 -0.791) 1.310 5.295 ( 3.764 -0.415 1.760) 4.176 5.365 ( -1.995 1.522 -0.274) 2.524 5.455 ( 1.246 0.608 0.238) 1.406 5.562 ( 0.270 0.451 -0.659) 0.843 5.732 ( -2.439 -1.627 0.986) 3.094 5.817 ( -0.211 -0.577 0.448) 0.760 5.962 ( -3.341 1.509 1.175) 3.850 6.018 ( 2.529 -1.802 -1.373) 3.395 6.072 ( -1.544 -2.256 -1.116) 2.953 6.178 ( -1.712 -1.280 1.432) 2.572 6.237 ( 1.492 -1.059 2.420) 3.034 6.402 ( 0.773 -2.374 -1.764) 3.057 6.484 ( -0.154 -1.554 2.036) 2.566 6.616 ( 0.628 1.712 -1.943) 2.665 6.729 ( -1.620 1.264 -0.575) 2.134 6.841 ( -2.016 -0.965 0.198) 2.243 7.143 ( -0.349 1.370 0.282) 1.442 7.249 ( 7.014 3.878 -0.402) 8.025 7.982 ( 0.065 0.237 0.406) 0.475 ======================= Grid point 11 (8/76) ======================= q-point: (-0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.756 ( -5.386 15.179 0.357) 16.110 0.790 ( -2.798 17.120 1.924) 17.454 1.304 ( -3.355 13.790 -2.681) 14.444 1.548 ( -2.136 -11.613 0.848) 11.838 2.058 ( 6.249 -6.635 2.731) 9.515 2.278 ( 2.075 -5.870 1.113) 6.324 2.441 ( -6.211 -8.264 -2.912) 10.740 2.537 ( -2.436 4.679 -3.200) 6.170 2.586 ( 1.368 1.867 0.752) 2.433 2.686 ( -0.945 1.464 0.241) 1.759 2.858 ( -1.718 -2.328 3.581) 4.604 2.942 ( -0.474 -5.105 -0.359) 5.139 3.031 ( 0.874 3.090 -1.167) 3.417 3.068 ( 2.486 4.574 1.304) 5.367 3.203 ( 2.680 1.266 -1.069) 3.151 3.326 ( 0.544 -1.802 1.469) 2.388 3.339 ( -0.177 2.341 2.310) 3.294 3.396 ( 1.716 -1.235 -3.496) 4.085 3.695 ( 3.732 -3.291 0.607) 5.012 3.843 ( -0.479 1.871 -0.403) 1.973 3.971 ( 3.388 0.587 -1.169) 3.632 4.157 ( -3.075 -4.011 1.377) 5.238 4.256 ( -1.050 1.983 -0.529) 2.306 4.298 ( -2.464 0.076 6.910) 7.337 4.408 ( -1.251 -3.510 -3.036) 4.806 4.431 ( -0.665 -4.102 -1.207) 4.328 4.548 ( 0.286 -0.196 -1.168) 1.219 4.582 ( -1.312 2.771 0.591) 3.123 4.616 ( -0.474 0.902 0.566) 1.165 4.722 ( 3.187 5.608 0.816) 6.502 4.891 ( 3.111 1.061 -0.469) 3.320 4.936 ( 5.615 -1.863 -2.530) 6.435 5.015 ( 1.041 -0.640 0.973) 1.562 5.043 ( -5.674 1.189 -3.388) 6.714 5.207 ( 1.900 -0.243 1.183) 2.251 5.312 ( -1.125 1.879 1.974) 2.948 5.363 ( -0.364 -1.080 -1.770) 2.105 5.475 ( -1.823 0.433 1.033) 2.140 5.521 ( 1.576 0.180 -1.998) 2.551 5.730 ( -0.376 0.100 1.304) 1.361 5.795 ( -1.356 -0.582 1.967) 2.458 5.955 ( 0.214 -1.961 1.744) 2.633 6.002 ( -2.652 -0.825 -0.495) 2.821 6.127 ( 1.162 -3.391 -0.825) 3.678 6.171 ( -1.298 -1.188 -0.150) 1.766 6.320 ( 4.755 -1.635 0.883) 5.105 6.436 ( 0.859 -1.455 -1.535) 2.283 6.519 ( 0.851 -1.149 1.686) 2.211 6.597 ( 0.005 1.483 -1.314) 1.982 6.677 ( -1.874 1.889 -0.047) 2.661 6.795 ( -4.334 -0.465 -0.583) 4.397 7.102 ( -0.279 3.568 -0.012) 3.579 7.308 ( 5.756 3.140 -0.761) 6.600 7.976 ( -0.160 0.448 0.428) 0.640 ======================= Grid point 12 (9/76) ======================= q-point: (-0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.486 ( -0.000 17.432 -0.000) 17.432 0.515 ( -0.000 19.225 -0.000) 19.225 0.895 ( -0.000 31.386 -0.000) 31.386 1.787 ( 0.000 -18.737 0.000) 18.737 2.192 ( 0.000 -5.510 0.000) 5.510 2.370 ( -0.000 5.044 -0.000) 5.044 2.427 ( 0.000 -3.295 0.000) 3.295 2.514 ( 0.000 -6.432 0.000) 6.432 2.576 ( -0.000 1.476 -0.000) 1.476 2.658 ( 0.000 -0.638 0.000) 0.638 2.891 ( 0.000 -2.321 0.000) 2.321 2.964 ( -0.000 4.518 -0.000) 4.518 3.005 ( -0.000 2.129 -0.000) 2.129 3.037 ( 0.000 -1.278 0.000) 1.278 3.213 ( 0.000 -0.167 0.000) 0.167 3.322 ( -0.000 0.663 -0.000) 0.663 3.356 ( 0.000 -1.916 0.000) 1.916 3.432 ( 0.000 -1.648 0.000) 1.648 3.793 ( 0.000 -4.450 0.000) 4.450 3.794 ( -0.000 3.404 -0.000) 3.404 3.984 ( -0.000 2.275 -0.000) 2.275 4.186 ( 0.000 -5.131 0.000) 5.131 4.241 ( -0.000 1.071 -0.000) 1.071 4.267 ( -0.000 0.494 -0.000) 0.494 4.446 ( 0.000 -3.523 0.000) 3.523 4.483 ( 0.000 -3.982 0.000) 3.982 4.537 ( -0.000 2.299 -0.000) 2.299 4.571 ( 0.000 -2.921 0.000) 2.921 4.601 ( -0.000 0.829 -0.000) 0.829 4.666 ( -0.000 7.009 -0.000) 7.009 4.891 ( -0.000 3.395 -0.000) 3.395 4.952 ( -0.000 1.344 -0.000) 1.344 4.991 ( -0.000 0.607 -0.000) 0.607 5.076 ( 0.000 -3.956 0.000) 3.956 5.249 ( -0.000 1.050 -0.000) 1.050 5.282 ( 0.000 -1.977 0.000) 1.977 5.361 ( -0.000 2.504 -0.000) 2.504 5.374 ( -0.000 2.901 -0.000) 2.901 5.594 ( 0.000 -3.448 0.000) 3.448 5.701 ( -0.000 2.323 -0.000) 2.323 5.816 ( 0.000 -2.689 0.000) 2.689 5.996 ( 0.000 -2.397 0.000) 2.397 6.002 ( 0.000 -2.620 0.000) 2.620 6.166 ( -0.000 0.059 -0.000) 0.059 6.166 ( 0.000 -1.215 0.000) 1.215 6.391 ( 0.000 -0.622 0.000) 0.622 6.466 ( 0.000 -1.497 0.000) 1.497 6.519 ( -0.000 1.332 -0.000) 1.332 6.584 ( -0.000 0.112 -0.000) 0.112 6.634 ( -0.000 1.713 -0.000) 1.713 6.755 ( 0.000 -0.991 0.000) 0.991 7.051 ( -0.000 3.594 -0.000) 3.594 7.333 ( -0.000 1.591 -0.000) 1.591 7.969 ( -0.000 0.444 -0.000) 0.444 ======================= Grid point 15 (10/76) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.939 ( -0.822 -0.000 -1.178) 1.437 1.082 ( 10.359 0.000 -2.285) 10.608 1.307 ( 4.573 0.000 7.614) 8.882 1.545 ( -0.483 -0.000 2.746) 2.788 1.953 ( -4.588 -0.000 -7.215) 8.551 2.192 ( -6.376 -0.000 -2.935) 7.020 2.263 ( -3.123 -0.000 -3.026) 4.348 2.606 ( 4.327 0.000 1.625) 4.622 2.626 ( 1.883 0.000 0.195) 1.894 2.761 ( 0.904 0.000 0.106) 0.911 2.810 ( -7.717 -0.000 3.787) 8.596 2.915 ( -5.240 -0.000 -4.960) 7.215 3.068 ( -0.355 -0.000 0.393) 0.530 3.194 ( 3.248 0.000 -1.048) 3.413 3.199 ( 3.426 0.000 3.456) 4.866 3.239 ( 7.158 0.000 -2.286) 7.515 3.382 ( -0.997 -0.000 7.627) 7.692 3.492 ( -0.876 -0.000 -0.206) 0.900 3.548 ( -0.570 -0.000 -4.319) 4.356 3.809 ( 3.995 0.000 -1.069) 4.136 3.973 ( -1.476 -0.000 0.277) 1.502 4.111 ( 1.894 0.000 4.086) 4.504 4.190 ( -3.087 -0.000 4.419) 5.391 4.345 ( -5.326 -0.000 -0.569) 5.356 4.355 ( -1.779 -0.000 -6.241) 6.489 4.493 ( -1.253 -0.000 -0.291) 1.286 4.520 ( -0.118 -0.000 -2.879) 2.882 4.679 ( -0.937 -0.000 6.941) 7.004 4.700 ( 1.942 0.000 3.138) 3.691 4.709 ( 1.268 0.000 0.909) 1.560 4.835 ( 0.529 0.000 -0.288) 0.602 4.858 ( 3.648 0.000 -5.086) 6.259 4.981 ( 6.124 0.000 -0.530) 6.147 5.080 ( -3.185 -0.000 -0.642) 3.249 5.195 ( -0.694 -0.000 -5.632) 5.675 5.303 ( 1.319 0.000 2.610) 2.924 5.384 ( -2.243 -0.000 3.415) 4.086 5.514 ( 7.369 0.000 -1.404) 7.502 5.530 ( -3.053 -0.000 -1.567) 3.432 5.702 ( -2.719 -0.000 -0.066) 2.720 5.795 ( 1.724 0.000 -0.181) 1.734 5.947 ( 4.791 0.000 -1.008) 4.896 6.006 ( -9.828 -0.000 0.761) 9.857 6.120 ( 4.325 0.000 1.151) 4.476 6.124 ( -1.586 -0.000 -2.210) 2.720 6.185 ( -7.538 -0.000 3.533) 8.325 6.364 ( 3.718 0.000 0.967) 3.842 6.465 ( -0.692 -0.000 2.350) 2.450 6.644 ( 0.745 0.000 -3.089) 3.178 6.752 ( -0.597 -0.000 -0.565) 0.822 6.833 ( -0.488 -0.000 -0.242) 0.544 7.152 ( 0.988 0.000 0.628) 1.170 7.316 ( 5.991 0.000 0.064) 5.991 7.985 ( 0.255 0.000 0.474) 0.539 ======================= Grid point 16 (11/76) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.909 ( -9.480 -8.890 -1.210) 13.052 1.120 ( 1.448 5.873 -1.782) 6.306 1.284 ( 6.002 12.811 5.178) 15.065 1.687 ( 6.846 -1.868 5.502) 8.979 1.894 ( -1.294 -3.109 -6.581) 7.393 2.113 ( -5.614 -3.315 -2.951) 7.156 2.250 ( -2.660 -4.562 -1.679) 5.542 2.600 ( -4.180 0.438 1.511) 4.467 2.650 ( 3.081 2.430 -0.384) 3.942 2.742 ( -1.461 1.683 1.023) 2.452 2.762 ( -0.665 -3.641 0.977) 3.828 2.852 ( -3.217 -1.154 -0.892) 3.532 3.066 ( 0.292 0.401 -1.358) 1.445 3.220 ( 3.142 3.045 2.228) 4.910 3.236 ( 1.809 0.759 -1.620) 2.544 3.304 ( 1.582 1.579 1.071) 2.478 3.383 ( 1.156 0.372 0.726) 1.415 3.454 ( -0.998 4.171 2.486) 4.957 3.591 ( 2.983 -3.411 -1.966) 4.940 3.868 ( 2.143 0.107 -0.853) 2.309 3.972 ( 1.393 -0.681 -0.700) 1.701 4.109 ( -1.584 0.883 2.424) 3.027 4.191 ( -1.578 -4.557 4.530) 6.616 4.288 ( -3.936 -3.582 -0.758) 5.376 4.322 ( -1.261 0.331 -2.857) 3.140 4.442 ( -0.021 3.442 -1.423) 3.725 4.538 ( -0.174 -1.073 -2.385) 2.621 4.646 ( -1.731 1.882 3.395) 4.250 4.677 ( -0.851 2.831 1.684) 3.402 4.766 ( 3.000 -1.993 3.066) 4.730 4.867 ( 2.424 -1.627 -1.311) 3.200 4.930 ( 5.432 0.809 -4.455) 7.072 5.032 ( -3.794 -1.355 -0.769) 4.102 5.046 ( 1.770 2.199 -0.861) 2.951 5.202 ( 1.060 -1.781 -2.502) 3.248 5.309 ( -1.084 0.795 0.095) 1.348 5.362 ( 1.119 1.000 3.822) 4.106 5.491 ( 0.180 0.656 0.235) 0.720 5.567 ( -2.508 1.214 -1.355) 3.098 5.716 ( 4.771 -0.550 -1.058) 4.918 5.802 ( -2.143 0.495 0.994) 2.413 5.885 ( -3.443 -2.271 0.054) 4.125 6.000 ( -4.949 -0.587 -0.741) 5.039 6.051 ( 1.475 -0.244 2.316) 2.757 6.127 ( -1.809 -1.404 -0.438) 2.331 6.225 ( 2.638 -4.220 0.694) 5.025 6.407 ( 0.634 -0.590 -0.754) 1.149 6.492 ( 2.960 -0.451 3.446) 4.565 6.639 ( 0.049 1.008 -1.857) 2.114 6.733 ( -0.184 1.499 -1.678) 2.258 6.800 ( -3.044 0.529 0.104) 3.091 7.160 ( 0.388 0.902 0.253) 1.014 7.384 ( 4.170 1.971 -0.205) 4.617 7.987 ( 0.049 0.248 0.405) 0.477 ======================= Grid point 17 (12/76) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.848 ( -0.000 5.829 -0.000) 5.829 0.996 ( -0.000 15.040 -0.000) 15.040 1.308 ( 0.000 -10.222 0.000) 10.222 1.582 ( -0.000 18.875 -0.000) 18.875 2.072 ( 0.000 -2.839 0.000) 2.839 2.095 ( 0.000 -16.663 0.000) 16.663 2.297 ( 0.000 -5.577 0.000) 5.577 2.567 ( -0.000 1.331 -0.000) 1.331 2.645 ( -0.000 2.906 -0.000) 2.906 2.697 ( -0.000 1.882 -0.000) 1.882 2.794 ( 0.000 -2.582 0.000) 2.582 2.868 ( 0.000 -4.868 0.000) 4.868 3.056 ( -0.000 1.354 -0.000) 1.354 3.191 ( -0.000 6.394 -0.000) 6.394 3.241 ( -0.000 1.050 -0.000) 1.050 3.311 ( 0.000 -1.214 0.000) 1.214 3.376 ( -0.000 4.546 -0.000) 4.546 3.395 ( 0.000 -0.521 0.000) 0.521 3.674 ( 0.000 -4.408 0.000) 4.408 3.868 ( -0.000 1.852 -0.000) 1.852 4.005 ( 0.000 -0.857 0.000) 0.857 4.095 ( 0.000 -1.309 0.000) 1.309 4.230 ( 0.000 -3.184 0.000) 3.184 4.293 ( -0.000 1.485 -0.000) 1.485 4.324 ( 0.000 -5.286 0.000) 5.286 4.411 ( -0.000 0.757 -0.000) 0.757 4.540 ( 0.000 -0.193 0.000) 0.193 4.602 ( -0.000 2.322 -0.000) 2.322 4.637 ( -0.000 2.270 -0.000) 2.270 4.810 ( -0.000 1.226 -0.000) 1.226 4.931 ( 0.000 -2.303 0.000) 2.303 4.966 ( 0.000 -0.431 0.000) 0.431 5.010 ( -0.000 3.281 -0.000) 3.281 5.011 ( 0.000 -0.547 0.000) 0.547 5.238 ( 0.000 -2.042 0.000) 2.042 5.258 ( -0.000 1.912 -0.000) 1.912 5.387 ( 0.000 -0.232 0.000) 0.232 5.479 ( -0.000 3.669 -0.000) 3.669 5.526 ( 0.000 -1.706 0.000) 1.706 5.743 ( -0.000 1.327 -0.000) 1.327 5.782 ( -0.000 0.396 -0.000) 0.396 5.920 ( 0.000 -3.227 0.000) 3.227 5.941 ( 0.000 -2.183 0.000) 2.183 6.111 ( 0.000 -2.619 0.000) 2.619 6.127 ( 0.000 -1.996 0.000) 1.996 6.310 ( 0.000 -4.754 0.000) 4.754 6.423 ( 0.000 -1.435 0.000) 1.435 6.531 ( 0.000 -0.140 0.000) 0.140 6.618 ( -0.000 1.802 -0.000) 1.802 6.708 ( -0.000 3.039 -0.000) 3.039 6.749 ( -0.000 0.548 -0.000) 0.548 7.140 ( -0.000 2.452 -0.000) 2.452 7.391 ( -0.000 2.423 -0.000) 2.423 7.982 ( -0.000 0.482 -0.000) 0.482 ======================= Grid point 23 (13/76) ======================= q-point: (-0.50 0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.755 ( 0.000 -0.000 0.000) 0.000 1.163 ( 0.000 -0.000 0.000) 0.000 1.468 ( 0.000 -0.000 0.000) 0.000 1.730 ( 0.000 -0.000 0.000) 0.000 1.834 ( 0.000 -0.000 0.000) 0.000 2.045 ( 0.000 -0.000 0.000) 0.000 2.202 ( 0.000 -0.000 0.000) 0.000 2.534 ( 0.000 -0.000 0.000) 0.000 2.699 ( -0.000 0.000 -0.000) 0.000 2.738 ( -0.000 0.000 -0.000) 0.000 2.770 ( 0.000 -0.000 0.000) 0.000 2.794 ( 0.000 -0.000 0.000) 0.000 3.071 ( 0.000 -0.000 0.000) 0.000 3.248 ( 0.000 -0.000 0.000) 0.000 3.253 ( 0.000 -0.000 0.000) 0.000 3.340 ( 0.000 -0.000 0.000) 0.000 3.398 ( -0.000 0.000 -0.000) 0.000 3.480 ( 0.000 -0.000 0.000) 0.000 3.595 ( 0.000 -0.000 0.000) 0.000 3.894 ( 0.000 -0.000 0.000) 0.000 3.976 ( 0.000 -0.000 0.000) 0.000 4.102 ( 0.000 -0.000 0.000) 0.000 4.151 ( 0.000 -0.000 0.000) 0.000 4.222 ( 0.000 -0.000 0.000) 0.000 4.312 ( 0.000 -0.000 0.000) 0.000 4.468 ( 0.000 -0.000 0.000) 0.000 4.530 ( 0.000 -0.000 0.000) 0.000 4.645 ( 0.000 -0.000 0.000) 0.000 4.695 ( 0.000 -0.000 0.000) 0.000 4.765 ( -0.000 0.000 -0.000) 0.000 4.886 ( 0.000 -0.000 0.000) 0.000 4.975 ( 0.000 -0.000 0.000) 0.000 4.994 ( -0.000 0.000 -0.000) 0.000 5.071 ( 0.000 -0.000 0.000) 0.000 5.188 ( 0.000 -0.000 0.000) 0.000 5.318 ( 0.000 -0.000 0.000) 0.000 5.400 ( 0.000 -0.000 0.000) 0.000 5.485 ( -0.000 0.000 -0.000) 0.000 5.529 ( 0.000 -0.000 0.000) 0.000 5.773 ( 0.000 -0.000 0.000) 0.000 5.816 ( 0.000 -0.000 0.000) 0.000 5.844 ( 0.000 -0.000 0.000) 0.000 5.904 ( 0.000 -0.000 0.000) 0.000 6.066 ( 0.000 -0.000 0.000) 0.000 6.098 ( 0.000 -0.000 0.000) 0.000 6.226 ( 0.000 -0.000 0.000) 0.000 6.402 ( 0.000 -0.000 0.000) 0.000 6.527 ( 0.000 -0.000 0.000) 0.000 6.644 ( 0.000 -0.000 0.000) 0.000 6.753 ( 0.000 -0.000 0.000) 0.000 6.764 ( 0.000 -0.000 0.000) 0.000 7.171 ( 0.000 -0.000 0.000) 0.000 7.430 ( 0.000 -0.000 0.000) 0.000 7.989 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 39 (14/76) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.348 ( 0.970 0.000 17.360) 17.387 0.383 ( -8.766 -0.000 19.661) 21.526 0.737 ( 0.237 0.000 37.054) 37.054 2.098 ( -2.276 -0.000 -7.314) 7.660 2.132 ( 0.389 0.000 0.395) 0.554 2.285 ( 0.519 0.000 -12.924) 12.934 2.323 ( -0.661 -0.000 -0.218) 0.696 2.491 ( -2.688 -0.000 -0.725) 2.784 2.631 ( -0.104 -0.000 2.203) 2.205 2.658 ( -3.393 -0.000 -4.899) 5.959 2.865 ( 4.988 0.000 -1.771) 5.293 2.913 ( 2.712 0.000 1.947) 3.338 3.033 ( -3.673 -0.000 4.227) 5.600 3.063 ( 1.449 0.000 4.329) 4.565 3.303 ( -1.115 -0.000 1.226) 1.657 3.324 ( 0.267 0.000 3.192) 3.203 3.334 ( 0.422 0.000 -5.469) 5.486 3.455 ( -13.023 -0.000 2.081) 13.189 3.726 ( 1.892 0.000 -0.831) 2.067 3.794 ( 2.898 0.000 -6.674) 7.276 3.937 ( 1.147 0.000 -3.086) 3.293 3.942 ( -1.247 -0.000 -1.016) 1.609 4.236 ( -0.224 -0.000 -2.474) 2.484 4.285 ( -0.473 -0.000 -1.268) 1.354 4.419 ( -2.580 -0.000 -4.743) 5.399 4.493 ( -1.832 -0.000 0.930) 2.055 4.606 ( 2.460 0.000 2.465) 3.483 4.620 ( 0.008 0.000 5.406) 5.406 4.692 ( 2.194 0.000 5.128) 5.578 4.744 ( -2.224 -0.000 -0.906) 2.402 4.900 ( -1.976 -0.000 -2.544) 3.221 4.931 ( -0.722 -0.000 -0.970) 1.209 5.040 ( 5.982 0.000 -2.429) 6.456 5.219 ( 4.492 0.000 -0.191) 4.496 5.248 ( 2.516 0.000 -0.944) 2.687 5.249 ( -1.417 -0.000 1.291) 1.917 5.326 ( -8.817 -0.000 0.585) 8.836 5.406 ( -4.924 -0.000 1.916) 5.283 5.434 ( 0.519 0.000 -1.334) 1.432 5.679 ( -2.487 -0.000 1.733) 3.031 5.783 ( -0.131 -0.000 -0.555) 0.570 5.927 ( -1.889 -0.000 -0.424) 1.936 6.081 ( 7.996 0.000 -0.253) 8.000 6.171 ( -0.562 -0.000 -0.618) 0.835 6.361 ( 3.330 0.000 -0.488) 3.366 6.374 ( 16.642 0.000 2.250) 16.793 6.461 ( 1.501 0.000 -0.990) 1.798 6.522 ( -9.582 -0.000 -1.355) 9.677 6.543 ( -3.248 -0.000 2.263) 3.959 6.576 ( -0.844 -0.000 -1.983) 2.155 6.619 ( 0.498 0.000 -1.381) 1.468 6.779 ( 0.681 0.000 0.112) 0.690 7.096 ( 1.048 0.000 -0.528) 1.173 7.992 ( -0.315 -0.000 -0.341) 0.464 ======================= Grid point 40 (15/76) ======================= q-point: ( 0.17 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.475 ( 8.039 -8.756 12.268) 17.082 0.559 ( 8.445 -10.452 13.293) 18.902 0.984 ( 11.522 -12.617 25.847) 30.984 1.985 ( -5.913 9.715 2.829) 11.720 2.099 ( -1.417 -1.676 -7.347) 7.668 2.232 ( -3.125 4.542 -6.985) 8.899 2.327 ( 0.755 -2.038 -11.459) 11.664 2.475 ( -2.086 -2.946 -0.131) 3.612 2.605 ( 0.914 -0.482 0.094) 1.038 2.659 ( -2.578 -3.771 -2.882) 5.401 2.872 ( 3.625 6.357 0.836) 7.365 2.970 ( 1.323 0.482 -2.373) 2.760 2.998 ( -0.715 -1.073 4.244) 4.435 3.100 ( 0.925 -1.027 3.093) 3.388 3.236 ( -3.540 1.148 2.287) 4.368 3.309 ( -2.929 0.630 -3.662) 4.731 3.327 ( -0.982 -0.163 2.407) 2.605 3.415 ( 1.789 -4.202 1.603) 4.840 3.730 ( -3.854 2.971 -2.995) 5.714 3.792 ( 1.975 -2.288 -1.314) 3.296 3.948 ( -0.074 -0.394 -0.573) 0.699 3.994 ( 2.860 -3.027 -4.413) 6.068 4.216 ( 1.941 3.742 -2.152) 4.733 4.282 ( 0.691 1.078 -0.604) 1.416 4.414 ( -1.725 -5.659 -2.247) 6.329 4.465 ( 0.148 1.257 -2.445) 2.753 4.599 ( -0.529 3.065 3.330) 4.557 4.635 ( -0.628 -0.336 4.457) 4.513 4.727 ( 1.581 2.038 5.137) 5.748 4.739 ( 1.450 0.617 5.146) 5.382 4.823 ( -4.490 0.109 -2.986) 5.394 4.938 ( -1.060 -2.200 -1.812) 3.041 5.062 ( -4.778 0.616 -1.562) 5.065 5.066 ( -0.986 0.243 3.594) 3.734 5.222 ( -0.062 1.868 -0.942) 2.093 5.253 ( 0.986 -0.145 1.360) 1.686 5.346 ( 2.332 -0.441 2.912) 3.756 5.475 ( 7.219 0.246 -0.665) 7.253 5.513 ( -2.523 -5.050 -1.716) 5.901 5.678 ( 1.389 -1.190 -0.736) 1.971 5.785 ( -1.694 -0.581 0.184) 1.800 5.862 ( -4.124 -1.352 -1.432) 4.570 6.082 ( -1.427 4.239 -1.004) 4.584 6.161 ( -0.696 -0.129 0.038) 0.709 6.331 ( 0.111 3.376 3.326) 4.741 6.365 ( -4.649 2.037 1.339) 5.249 6.472 ( 0.260 0.539 -1.959) 2.048 6.475 ( -2.589 0.230 0.484) 2.644 6.579 ( 1.675 -1.415 -2.320) 3.192 6.621 ( 2.950 0.223 -2.582) 3.926 6.804 ( 6.226 0.883 -2.914) 6.931 6.851 ( 6.352 -10.334 -9.850) 15.625 7.131 ( 0.985 -2.116 -1.033) 2.553 7.981 ( -0.476 0.102 0.693) 0.847 ======================= Grid point 41 (16/76) ======================= q-point: ( 0.33 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.758 ( 8.530 -8.962 8.436) 14.975 0.851 ( 9.906 -8.197 11.630) 17.337 1.339 ( 6.008 -9.990 8.412) 14.375 1.739 ( -5.491 11.555 4.215) 13.469 2.042 ( -4.234 1.773 3.084) 5.530 2.150 ( -0.654 -1.752 -8.366) 8.572 2.380 ( 2.747 -2.257 -13.321) 13.787 2.494 ( -1.059 -3.065 -1.455) 3.554 2.630 ( 2.047 0.182 -2.290) 3.077 2.668 ( -2.909 -4.025 -4.526) 6.719 2.862 ( 4.405 4.866 2.235) 6.934 2.947 ( -1.020 1.852 -1.611) 2.658 3.007 ( 0.992 1.660 1.601) 2.511 3.096 ( -2.946 0.961 2.830) 4.197 3.196 ( 0.206 -0.448 1.357) 1.444 3.247 ( -3.235 0.202 -1.515) 3.578 3.345 ( 1.862 -0.220 1.170) 2.210 3.438 ( -2.285 1.877 1.287) 3.225 3.639 ( -1.962 0.059 -1.832) 2.685 3.835 ( -1.706 -2.586 2.463) 3.957 3.945 ( 0.691 1.158 -0.358) 1.395 4.074 ( 3.723 -1.630 -8.153) 9.110 4.212 ( 3.165 2.987 -2.374) 4.957 4.280 ( -0.173 -0.637 -1.490) 1.630 4.455 ( 1.036 2.070 -4.669) 5.212 4.481 ( 1.820 -3.034 0.594) 3.588 4.541 ( -2.020 1.044 0.097) 2.276 4.632 ( -1.478 -1.761 6.433) 6.832 4.698 ( -2.240 2.179 2.554) 4.036 4.737 ( 1.973 1.833 5.048) 5.721 4.811 ( -1.839 -1.623 -1.142) 2.706 4.896 ( -3.243 2.443 -0.504) 4.092 4.999 ( -1.002 -1.162 1.273) 1.994 5.100 ( 0.164 -2.491 -1.722) 3.033 5.217 ( -0.045 -1.450 0.844) 1.679 5.282 ( 1.915 1.164 2.965) 3.717 5.402 ( 1.487 -2.548 2.023) 3.577 5.446 ( -5.060 3.260 -0.585) 6.047 5.571 ( 3.446 -0.983 1.568) 3.912 5.717 ( 2.433 -0.379 -1.341) 2.803 5.780 ( 0.951 -1.828 0.123) 2.065 5.885 ( 1.291 -3.186 -2.408) 4.197 6.010 ( -1.677 1.333 -2.238) 3.098 6.136 ( -2.172 1.124 -0.146) 2.450 6.266 ( -3.139 1.393 2.487) 4.240 6.298 ( 0.363 4.216 2.546) 4.938 6.435 ( -3.164 -1.662 -0.116) 3.575 6.457 ( -0.468 0.909 -3.254) 3.411 6.608 ( 0.267 -0.724 0.265) 0.816 6.665 ( 2.710 -0.290 -4.464) 5.231 6.862 ( 3.025 0.506 -0.565) 3.119 6.999 ( 2.623 -3.600 -7.960) 9.122 7.159 ( -0.390 -1.085 -1.006) 1.529 7.980 ( 0.155 -0.015 0.558) 0.579 ======================= Grid point 42 (17/76) ======================= q-point: (-0.50 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.918 ( -0.412 0.285 9.018) 9.032 1.055 ( 1.690 -1.338 15.254) 15.405 1.375 ( -3.564 1.987 -7.221) 8.295 1.589 ( 1.267 2.746 4.579) 5.487 2.057 ( 1.320 -3.922 7.292) 8.384 2.201 ( 1.575 -5.231 -0.706) 5.509 2.409 ( 0.251 -0.189 -11.668) 11.673 2.484 ( -0.202 3.136 -5.885) 6.672 2.641 ( -5.624 -3.668 -4.466) 8.064 2.687 ( 2.278 -3.168 -3.259) 5.084 2.851 ( 1.578 5.772 0.121) 5.985 2.917 ( 0.798 1.198 -1.223) 1.889 3.020 ( 3.363 -0.510 1.432) 3.690 3.050 ( -1.661 0.129 0.545) 1.752 3.157 ( -2.494 0.948 0.549) 2.724 3.274 ( 3.524 -0.684 4.120) 5.465 3.349 ( -3.388 1.927 0.104) 3.899 3.383 ( 0.623 -2.273 2.333) 3.317 3.642 ( 0.968 -0.200 -0.228) 1.014 3.848 ( -0.422 -2.372 0.037) 2.410 3.916 ( -1.164 2.502 0.576) 2.819 4.126 ( 3.085 1.627 -9.804) 10.406 4.225 ( 3.110 1.671 -2.625) 4.400 4.287 ( -0.879 -1.146 -0.546) 1.544 4.435 ( -0.188 -0.638 -2.196) 2.294 4.494 ( -3.285 -1.864 -0.108) 3.779 4.569 ( 5.008 0.479 -1.852) 5.361 4.629 ( -2.300 0.699 -1.200) 2.687 4.660 ( -0.698 -1.444 8.020) 8.179 4.716 ( -3.097 2.530 0.990) 4.120 4.785 ( 0.970 0.428 1.120) 1.542 4.867 ( 0.649 -0.497 3.122) 3.227 5.000 ( -0.778 1.170 0.791) 1.613 5.115 ( -2.054 -2.359 -3.343) 4.578 5.214 ( -2.884 1.107 0.165) 3.094 5.282 ( 2.392 1.747 3.050) 4.252 5.370 ( -0.744 -1.538 1.470) 2.254 5.458 ( 1.030 -0.790 0.546) 1.408 5.596 ( -0.645 -0.002 3.578) 3.636 5.765 ( 1.911 0.092 -0.450) 1.965 5.839 ( 1.452 -1.264 1.318) 2.333 5.931 ( 3.181 -0.877 -2.178) 3.953 5.999 ( -1.495 -1.518 -2.403) 3.212 6.086 ( -0.521 -0.642 -1.063) 1.347 6.233 ( 0.070 2.845 2.669) 3.902 6.250 ( 0.370 2.708 2.366) 3.615 6.420 ( -1.341 -2.165 -4.054) 4.787 6.437 ( 0.220 1.050 -1.343) 1.719 6.612 ( -0.640 -0.378 0.567) 0.935 6.695 ( 0.130 -1.270 -4.185) 4.375 6.875 ( 0.886 2.173 -0.967) 2.538 7.036 ( -0.758 -0.691 -7.069) 7.143 7.153 ( -0.273 0.423 0.199) 0.541 7.983 ( 0.290 0.168 0.335) 0.474 ======================= Grid point 43 (18/76) ======================= q-point: (-0.33 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.765 ( -8.189 9.572 10.817) 16.604 0.909 ( -11.295 9.331 12.875) 19.504 1.246 ( -6.167 9.165 3.555) 11.604 1.739 ( 6.052 -11.107 4.384) 13.387 2.132 ( 2.205 -2.639 1.858) 3.909 2.298 ( 0.926 -1.411 -1.820) 2.482 2.376 ( -0.210 -1.201 -3.331) 3.547 2.432 ( 1.436 3.692 -8.259) 9.160 2.607 ( -4.483 -4.252 -2.306) 6.595 2.729 ( -3.259 -3.918 -2.623) 5.732 2.808 ( 4.666 6.320 -2.196) 8.157 2.913 ( 0.035 0.985 -6.181) 6.259 3.024 ( -1.094 -0.759 3.485) 3.731 3.113 ( 1.806 -0.851 -0.287) 2.017 3.157 ( 2.613 -2.747 4.649) 5.999 3.303 ( -0.503 0.155 -1.900) 1.972 3.330 ( 3.928 1.709 2.476) 4.948 3.445 ( 0.003 -5.502 4.064) 6.840 3.669 ( 2.303 -0.514 -1.179) 2.638 3.810 ( -2.386 3.778 0.177) 4.472 3.923 ( 1.126 -2.752 -1.999) 3.583 4.090 ( 0.187 5.222 -9.085) 10.481 4.242 ( 1.959 3.001 -4.245) 5.555 4.298 ( -2.045 -4.860 0.597) 5.307 4.443 ( -2.428 -2.094 0.043) 3.206 4.506 ( 0.514 -5.057 -0.201) 5.087 4.567 ( -2.130 2.297 -2.864) 4.244 4.615 ( 0.254 2.031 0.135) 2.052 4.659 ( 3.298 2.411 2.128) 4.606 4.705 ( 1.927 -1.597 9.873) 10.186 4.805 ( 1.446 -0.725 0.013) 1.617 4.912 ( 2.388 -0.857 2.574) 3.614 4.956 ( 0.257 3.067 -0.460) 3.112 5.050 ( -5.401 0.915 -3.822) 6.680 5.208 ( 0.195 -2.583 -0.639) 2.668 5.281 ( 2.380 3.655 1.900) 4.757 5.368 ( -3.055 1.296 -0.437) 3.347 5.478 ( 1.578 0.216 0.496) 1.668 5.602 ( -2.922 -5.110 3.585) 6.892 5.771 ( -0.519 0.269 0.492) 0.764 5.846 ( 1.180 1.028 2.499) 2.948 5.976 ( 0.033 0.417 -2.167) 2.207 6.006 ( 1.203 -1.677 0.197) 2.073 6.130 ( -0.497 -0.627 -2.734) 2.849 6.167 ( 1.997 5.065 4.029) 6.773 6.271 ( 2.322 -1.310 -0.043) 2.667 6.431 ( 2.129 2.081 -1.842) 3.501 6.455 ( 1.418 -3.174 -3.009) 4.598 6.602 ( -1.619 -0.882 0.467) 1.902 6.689 ( -2.736 -1.497 -3.326) 4.559 6.838 ( -0.346 3.586 -1.167) 3.787 6.975 ( -3.782 2.602 -7.540) 8.827 7.141 ( 0.268 1.788 -1.216) 2.180 7.985 ( 0.242 0.249 0.305) 0.462 ======================= Grid point 44 (19/76) ======================= q-point: (-0.17 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.506 ( -8.610 9.933 13.120) 18.572 0.601 ( -9.987 10.444 14.887) 20.747 0.930 ( -14.370 11.218 22.844) 29.226 1.993 ( 5.154 -10.774 3.165) 12.356 2.160 ( -1.067 1.760 -7.856) 8.121 2.271 ( 0.078 -1.242 -4.999) 5.152 2.364 ( 0.134 3.995 -4.807) 6.251 2.513 ( 3.677 -4.024 -0.084) 5.452 2.578 ( -1.994 -0.669 1.331) 2.488 2.715 ( -3.593 -3.721 -5.765) 7.746 2.816 ( 5.207 5.489 -1.731) 7.761 2.892 ( -1.368 -1.563 -2.103) 2.956 3.027 ( 0.364 0.075 4.903) 4.917 3.100 ( -1.741 1.498 4.617) 5.157 3.270 ( 3.742 -3.489 -2.080) 5.523 3.295 ( 0.266 0.723 -0.561) 0.953 3.363 ( 1.325 1.943 1.359) 2.717 3.527 ( -1.702 -7.408 1.261) 7.704 3.713 ( 0.431 -0.619 -2.661) 2.766 3.749 ( 2.102 2.036 -2.692) 3.976 3.952 ( -0.411 -0.141 -3.705) 3.730 4.004 ( -0.727 5.082 -5.251) 7.344 4.230 ( -0.483 -1.293 -6.059) 6.214 4.306 ( -2.748 -1.953 -1.194) 3.576 4.453 ( 0.760 0.239 -1.157) 1.405 4.506 ( -2.124 -0.309 0.401) 2.183 4.573 ( 0.503 -2.086 1.556) 2.651 4.606 ( 0.774 0.064 2.450) 2.570 4.668 ( 1.468 2.290 4.945) 5.644 4.773 ( -0.358 -2.486 0.592) 2.580 4.905 ( 6.741 -3.605 8.503) 11.434 4.928 ( -1.459 0.297 -1.716) 2.272 4.954 ( 3.695 1.505 -2.468) 4.691 4.975 ( 3.645 2.533 0.813) 4.512 5.243 ( 0.017 -1.735 -1.888) 2.564 5.282 ( -0.477 1.372 1.545) 2.120 5.312 ( 1.627 0.161 0.936) 1.884 5.455 ( -2.544 1.724 -0.455) 3.106 5.618 ( -7.019 -6.788 -1.854) 9.939 5.746 ( -2.425 0.628 1.310) 2.827 5.875 ( -0.353 -0.309 1.789) 1.850 5.918 ( -1.711 9.809 -6.485) 11.883 5.987 ( 1.186 -0.654 -1.822) 2.270 6.143 ( 5.781 0.413 6.721) 8.875 6.184 ( 2.441 1.216 3.394) 4.354 6.339 ( 1.936 -2.333 -1.521) 3.392 6.442 ( 1.995 1.025 -0.801) 2.382 6.523 ( 1.115 -2.711 -1.095) 3.129 6.586 ( -1.761 -1.028 0.436) 2.086 6.638 ( -4.387 -0.256 -2.713) 5.165 6.776 ( 1.867 8.460 -3.699) 9.420 6.830 ( -8.606 2.065 -6.882) 11.211 7.108 ( 0.192 2.768 -1.696) 3.253 7.988 ( 0.342 -0.068 0.101) 0.363 ======================= Grid point 46 (20/76) ======================= q-point: ( 0.17 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.661 ( 15.938 0.000 6.928) 17.379 0.687 ( 12.930 0.000 8.871) 15.680 1.155 ( 14.547 0.000 22.210) 26.550 1.892 ( -11.737 -0.000 2.522) 12.005 2.049 ( -3.375 -0.000 -4.751) 5.828 2.215 ( -3.312 -0.000 -8.142) 8.790 2.335 ( 3.336 0.000 -14.362) 14.744 2.402 ( -3.545 -0.000 0.335) 3.561 2.600 ( -0.713 -0.000 -0.930) 1.172 2.620 ( 2.835 0.000 -0.318) 2.853 2.909 ( -1.897 -0.000 -4.121) 4.537 2.983 ( 1.674 0.000 1.683) 2.374 3.074 ( 4.545 0.000 2.343) 5.114 3.076 ( -1.497 -0.000 3.458) 3.768 3.195 ( -2.169 -0.000 1.053) 2.411 3.242 ( -4.287 -0.000 -1.137) 4.435 3.371 ( 4.447 0.000 -2.664) 5.184 3.455 ( 4.542 0.000 3.211) 5.563 3.655 ( -7.830 -0.000 -2.636) 8.262 3.779 ( 0.314 0.000 2.883) 2.900 3.990 ( 1.937 0.000 -0.978) 2.170 4.008 ( 3.179 0.000 -2.061) 3.789 4.261 ( 0.697 0.000 -0.279) 0.751 4.301 ( -2.313 -0.000 -3.658) 4.328 4.366 ( 4.086 0.000 -0.289) 4.096 4.471 ( 0.956 0.000 -3.761) 3.880 4.598 ( -5.257 -0.000 0.397) 5.272 4.632 ( 0.285 0.000 3.946) 3.956 4.721 ( -0.604 -0.000 3.182) 3.238 4.786 ( 0.848 0.000 5.049) 5.119 4.817 ( 1.730 0.000 -0.302) 1.756 4.892 ( -1.526 -0.000 -2.514) 2.941 4.994 ( -5.826 -0.000 6.652) 8.843 5.045 ( 1.768 0.000 -4.546) 4.878 5.194 ( -2.745 -0.000 -1.435) 3.097 5.304 ( 3.169 0.000 0.199) 3.176 5.371 ( -0.278 -0.000 7.120) 7.126 5.474 ( 1.750 0.000 0.305) 1.777 5.576 ( 3.813 0.000 -1.366) 4.050 5.703 ( 3.129 0.000 -1.568) 3.500 5.761 ( -4.065 -0.000 0.875) 4.158 5.788 ( 1.250 0.000 -0.350) 1.299 6.073 ( -2.285 -0.000 -1.349) 2.653 6.131 ( -1.586 -0.000 -1.536) 2.208 6.273 ( -6.388 -0.000 1.298) 6.519 6.357 ( -0.267 -0.000 2.178) 2.194 6.407 ( -4.435 -0.000 0.150) 4.437 6.529 ( 1.824 0.000 -1.736) 2.518 6.538 ( -1.772 -0.000 -0.756) 1.927 6.665 ( 2.463 0.000 -4.940) 5.520 6.828 ( 1.932 0.000 2.011) 2.788 6.991 ( 10.574 0.000 -11.798) 15.843 7.139 ( 1.199 0.000 0.819) 1.452 7.980 ( 0.246 0.000 0.695) 0.737 ======================= Grid point 47 (21/76) ======================= q-point: ( 0.33 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.881 ( 11.493 -0.621 5.621) 12.809 0.963 ( 11.531 -5.915 7.185) 14.818 1.362 ( 3.085 1.883 11.568) 12.120 1.709 ( -6.889 0.294 3.906) 7.925 1.973 ( -5.240 -1.015 1.457) 5.533 2.140 ( -0.316 1.973 -8.392) 8.627 2.356 ( -3.743 -6.194 -5.417) 9.040 2.426 ( 3.233 -1.589 -8.668) 9.387 2.582 ( -1.131 0.216 -2.787) 3.015 2.686 ( 3.846 0.239 -2.148) 4.412 2.878 ( -1.933 -0.668 -3.739) 4.262 2.994 ( -3.185 1.428 0.606) 3.542 3.036 ( 0.510 0.014 -1.250) 1.350 3.113 ( 4.253 4.379 1.946) 6.407 3.179 ( -3.343 0.135 3.055) 4.531 3.221 ( 2.895 -2.533 2.665) 4.680 3.415 ( 3.723 3.309 -1.537) 5.213 3.450 ( -2.598 5.395 1.153) 6.098 3.595 ( -0.893 -3.958 0.012) 4.057 3.788 ( -0.249 -1.181 2.217) 2.524 3.984 ( 0.122 2.044 0.009) 2.048 4.082 ( 2.458 -2.930 -3.966) 5.510 4.256 ( -0.840 -0.280 -3.342) 3.458 4.279 ( 1.000 0.998 -1.337) 1.945 4.419 ( -1.349 -1.183 -1.579) 2.390 4.484 ( -2.931 -0.403 1.989) 3.565 4.516 ( -0.380 -2.054 -3.546) 4.116 4.641 ( 2.074 1.454 0.604) 2.604 4.727 ( 1.999 3.328 3.054) 4.939 4.764 ( -2.756 1.554 -0.832) 3.271 4.808 ( 1.536 1.770 4.488) 5.063 4.873 ( -3.100 -0.083 1.935) 3.655 4.969 ( 1.101 -3.071 2.723) 4.250 5.079 ( 0.576 -0.646 -3.247) 3.361 5.160 ( -2.353 -2.307 -0.514) 3.336 5.345 ( 0.012 2.676 3.826) 4.669 5.385 ( 2.553 -2.011 0.652) 3.314 5.460 ( -0.605 3.939 1.557) 4.278 5.592 ( -0.355 -1.069 2.158) 2.435 5.741 ( 0.519 -1.183 -0.615) 1.431 5.776 ( 2.883 -1.893 1.417) 3.729 5.870 ( 4.136 -4.193 -1.523) 6.083 6.022 ( -0.232 3.965 -2.642) 4.770 6.102 ( -3.113 0.524 -1.098) 3.342 6.192 ( -4.541 -3.420 0.212) 5.688 6.332 ( -4.599 0.068 1.602) 4.871 6.355 ( 0.307 0.297 1.055) 1.138 6.486 ( 0.276 2.446 -1.693) 2.988 6.580 ( -0.167 -2.476 -0.772) 2.599 6.682 ( 0.261 -0.188 -5.976) 5.985 6.860 ( 0.215 -0.846 1.765) 1.969 7.103 ( 7.553 2.766 -8.757) 11.890 7.157 ( 0.594 -0.017 0.776) 0.977 7.988 ( 0.617 0.136 0.599) 0.871 ======================= Grid point 48 (22/76) ======================= q-point: (-0.50 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.001 ( 2.664 5.750 5.471) 8.372 1.193 ( 4.217 11.504 15.942) 20.107 1.215 ( -6.022 -10.774 -0.281) 12.346 1.633 ( -1.757 4.003 -0.732) 4.433 2.024 ( 2.251 -6.922 8.684) 11.331 2.156 ( 0.690 -4.784 -4.107) 6.343 2.366 ( -4.818 -6.246 -5.291) 9.499 2.457 ( -0.030 0.629 -8.011) 8.036 2.545 ( -0.745 2.418 -7.281) 7.708 2.706 ( 0.861 1.471 -0.816) 1.890 2.849 ( -2.729 -2.355 -2.887) 4.618 2.945 ( -2.579 -2.249 2.247) 4.093 3.032 ( 3.024 4.731 -7.427) 9.311 3.119 ( 0.733 1.575 2.415) 2.975 3.163 ( 3.049 1.915 4.904) 6.083 3.308 ( 0.770 -1.682 1.033) 2.119 3.362 ( -0.124 1.367 1.978) 2.408 3.410 ( 3.588 4.841 1.678) 6.255 3.634 ( -0.174 -2.962 0.602) 3.028 3.826 ( 1.834 -1.850 -1.361) 2.939 3.937 ( -1.187 3.043 -0.358) 3.286 4.152 ( 1.480 -2.446 -3.010) 4.151 4.234 ( -1.788 0.223 -4.647) 4.984 4.275 ( 0.117 1.209 -2.101) 2.427 4.371 ( -4.033 -2.712 -0.839) 4.932 4.431 ( -3.484 -0.693 -2.252) 4.206 4.584 ( 0.151 -4.441 4.745) 6.501 4.659 ( 1.307 3.411 0.239) 3.661 4.695 ( 1.380 0.956 -2.445) 2.966 4.722 ( 3.740 4.672 2.219) 6.383 4.824 ( -0.140 0.416 2.396) 2.436 4.874 ( 2.282 -1.641 4.667) 5.448 5.002 ( -0.435 0.225 0.037) 0.491 5.068 ( -1.635 0.305 -2.606) 3.091 5.185 ( -0.018 -2.132 0.247) 2.146 5.292 ( -1.088 -0.029 -0.941) 1.439 5.408 ( 0.922 4.004 3.142) 5.172 5.457 ( 1.867 -1.374 0.233) 2.330 5.593 ( -1.300 1.053 3.468) 3.851 5.748 ( -1.815 -2.253 0.618) 2.959 5.843 ( 0.862 -1.025 1.971) 2.383 5.959 ( -1.319 -0.882 -1.031) 1.892 5.995 ( 5.047 -0.345 -1.148) 5.187 6.043 ( -3.162 -1.588 -1.541) 3.859 6.207 ( -1.345 -2.633 1.426) 3.283 6.277 ( -2.071 -1.910 0.473) 2.857 6.372 ( 1.786 0.108 -0.757) 1.943 6.476 ( 2.187 1.529 -2.286) 3.514 6.590 ( -1.243 -0.880 -0.628) 1.647 6.669 ( -1.160 -0.336 -5.183) 5.322 6.846 ( -2.799 0.125 0.627) 2.871 7.129 ( 2.530 4.913 -4.880) 7.372 7.178 ( 3.831 1.589 -2.937) 5.081 7.994 ( 0.392 0.378 0.650) 0.848 ======================= Grid point 49 (23/76) ======================= q-point: (-0.33 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.827 ( -6.004 12.166 7.367) 15.438 0.944 ( -6.131 13.777 10.957) 18.640 1.341 ( 2.351 10.921 7.630) 13.528 1.608 ( -2.014 -11.788 5.039) 12.977 2.125 ( 1.222 -2.779 0.383) 3.060 2.284 ( 2.901 -7.601 0.652) 8.162 2.357 ( -2.803 -2.577 -5.677) 6.836 2.416 ( -2.151 -2.100 -7.115) 7.724 2.515 ( 1.816 1.588 -5.098) 5.640 2.684 ( -1.142 1.429 -0.205) 1.841 2.846 ( -2.068 -2.709 -4.209) 5.416 2.962 ( -1.219 -4.385 2.278) 5.089 2.998 ( 3.106 6.801 -6.508) 9.912 3.114 ( -0.082 1.051 5.955) 6.048 3.212 ( 3.164 -0.343 0.879) 3.302 3.310 ( 1.078 -0.089 -2.830) 3.030 3.370 ( -0.693 -1.884 1.377) 2.434 3.425 ( 1.148 1.322 5.396) 5.673 3.684 ( 2.185 -1.857 -2.019) 3.507 3.830 ( -0.785 2.850 -1.057) 3.140 3.926 ( 2.742 -0.474 -3.496) 4.468 4.130 ( -2.448 2.821 -5.426) 6.587 4.185 ( -3.268 -0.391 -3.685) 4.941 4.276 ( 0.321 -0.841 -0.898) 1.272 4.367 ( -2.406 -3.385 -2.838) 5.030 4.440 ( 0.462 -5.298 1.872) 5.637 4.572 ( -2.024 1.496 -0.276) 2.533 4.677 ( 3.018 3.648 3.389) 5.822 4.694 ( -0.025 -2.549 8.503) 8.877 4.764 ( 1.540 3.171 1.811) 3.964 4.838 ( 5.181 -0.604 -2.288) 5.696 4.950 ( 2.882 -0.205 3.013) 4.174 4.975 ( -2.281 0.701 -1.619) 2.884 5.023 ( 0.597 1.254 -0.977) 1.698 5.202 ( 1.826 -0.139 -1.679) 2.484 5.297 ( -3.545 -3.205 -2.798) 5.538 5.379 ( 1.879 3.956 2.873) 5.238 5.482 ( -2.739 1.322 -1.012) 3.205 5.528 ( -0.714 0.399 3.296) 3.396 5.755 ( -0.677 -0.590 1.042) 1.376 5.845 ( -1.395 -1.232 2.697) 3.277 5.958 ( -1.644 -1.823 -0.815) 2.587 5.999 ( -1.791 -0.493 -0.627) 1.960 6.107 ( 2.898 -2.990 -0.594) 4.206 6.197 ( -1.659 -1.578 2.274) 3.227 6.327 ( 3.311 -1.434 -0.241) 3.616 6.400 ( 1.103 -1.284 -2.039) 2.650 6.510 ( 3.880 1.003 -2.477) 4.711 6.564 ( -2.870 -0.872 -1.918) 3.560 6.652 ( 0.029 0.993 -2.016) 2.248 6.778 ( -4.789 0.072 -0.541) 4.820 7.071 ( 1.158 7.046 -4.614) 8.501 7.199 ( 3.319 3.677 -5.742) 7.583 7.992 ( -0.017 0.394 0.711) 0.813 ======================= Grid point 50 (24/76) ======================= q-point: (-0.17 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.589 ( -2.800 12.949 10.390) 16.836 0.688 ( -2.669 14.945 13.014) 19.996 1.097 ( 1.468 22.835 19.308) 29.940 1.829 ( -0.509 -17.775 4.008) 18.228 2.150 ( -1.496 -1.050 -4.722) 5.063 2.259 ( -2.124 1.881 -9.237) 9.663 2.366 ( -1.749 0.008 -6.903) 7.121 2.517 ( 2.372 -2.003 -2.904) 4.251 2.551 ( 2.851 -4.885 2.977) 6.392 2.650 ( 0.312 -0.062 -0.961) 1.012 2.835 ( -2.772 -0.944 -3.415) 4.499 2.955 ( 2.909 4.189 -4.235) 6.629 3.006 ( -0.541 -2.713 2.752) 3.903 3.095 ( -0.849 0.816 5.168) 5.300 3.250 ( -0.262 -1.307 1.844) 2.275 3.324 ( -0.224 -0.767 -2.925) 3.033 3.366 ( -3.046 -0.156 3.174) 4.402 3.445 ( 0.758 -0.688 1.287) 1.645 3.731 ( 0.969 -2.210 -5.664) 6.157 3.782 ( 0.964 3.409 -1.401) 3.809 3.964 ( 1.789 1.245 -2.668) 3.445 4.044 ( -1.938 3.355 -6.962) 7.967 4.157 ( -1.242 -2.968 -3.800) 4.979 4.276 ( -0.426 0.045 -0.153) 0.455 4.409 ( 0.440 -5.220 -1.859) 5.559 4.491 ( -1.799 0.347 -0.194) 1.842 4.559 ( 1.666 -2.053 2.976) 3.981 4.675 ( 1.891 3.670 3.343) 5.312 4.698 ( -2.818 2.214 3.687) 5.142 4.725 ( -0.747 -0.918 6.176) 6.288 4.884 ( -2.582 0.035 -2.429) 3.545 4.961 ( 2.061 -0.822 -1.209) 2.527 5.004 ( 3.783 0.734 5.421) 6.651 5.069 ( 2.799 -2.902 -0.606) 4.077 5.227 ( -3.578 -1.965 -4.487) 6.066 5.268 ( 0.704 0.907 1.332) 1.759 5.364 ( -3.299 2.740 0.557) 4.325 5.384 ( 4.161 2.753 0.724) 5.042 5.564 ( 1.132 -0.865 -1.568) 2.119 5.717 ( -2.876 2.042 1.140) 3.707 5.828 ( -3.168 -1.060 0.972) 3.479 5.940 ( -3.249 0.844 -3.223) 4.654 6.004 ( 2.314 -3.252 -0.438) 4.015 6.159 ( 0.309 -0.753 0.194) 0.837 6.239 ( 2.005 -4.088 4.438) 6.359 6.379 ( 0.405 -0.908 -0.797) 1.274 6.445 ( 2.621 -1.341 -2.082) 3.606 6.515 ( -1.974 0.728 -0.141) 2.109 6.566 ( 1.937 -1.305 -1.847) 2.977 6.612 ( -1.252 3.370 -1.803) 4.022 6.738 ( 0.223 -0.951 -1.536) 1.820 6.970 ( 1.581 10.653 -8.066) 13.455 7.169 ( 1.055 4.681 -5.386) 7.214 7.987 ( -0.375 0.009 0.652) 0.752 ======================= Grid point 53 (25/76) ======================= q-point: ( 0.33 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.974 ( -1.217 -0.000 4.769) 4.922 1.085 ( 7.779 0.000 3.204) 8.413 1.509 ( 4.453 0.000 12.761) 13.516 1.624 ( 1.775 0.000 4.302) 4.654 1.860 ( -6.519 -0.000 -0.747) 6.562 2.149 ( -0.446 -0.000 -8.211) 8.223 2.202 ( -5.673 -0.000 2.331) 6.134 2.485 ( 4.796 0.000 -11.897) 12.828 2.578 ( -0.010 -0.000 -5.916) 5.916 2.743 ( 2.087 0.000 -0.933) 2.286 2.812 ( -5.656 -0.000 -3.474) 6.638 2.903 ( -4.690 -0.000 4.354) 6.400 3.082 ( 2.421 0.000 -9.572) 9.873 3.149 ( 0.529 0.000 6.513) 6.535 3.225 ( 1.431 0.000 0.120) 1.436 3.257 ( 5.154 0.000 3.071) 5.999 3.441 ( -2.400 -0.000 -3.315) 4.092 3.530 ( 5.315 0.000 0.793) 5.373 3.532 ( -1.983 -0.000 5.086) 5.458 3.797 ( 1.967 0.000 0.254) 1.984 3.980 ( -1.859 -0.000 0.367) 1.895 4.098 ( 2.495 0.000 -3.180) 4.041 4.224 ( -1.792 -0.000 -3.848) 4.245 4.283 ( -1.926 -0.000 2.616) 3.249 4.370 ( -4.473 -0.000 0.099) 4.474 4.416 ( -2.088 -0.000 -6.918) 7.226 4.505 ( 0.455 0.000 2.440) 2.482 4.714 ( 5.043 0.000 -1.805) 5.357 4.739 ( -2.227 -0.000 -2.934) 3.683 4.794 ( -2.800 -0.000 0.134) 2.804 4.798 ( 3.052 0.000 6.328) 7.025 4.876 ( 1.117 0.000 5.627) 5.737 4.989 ( 4.666 0.000 1.656) 4.951 5.066 ( -2.003 -0.000 -1.708) 2.632 5.106 ( -1.213 -0.000 -2.114) 2.438 5.347 ( -1.902 -0.000 1.808) 2.625 5.428 ( 2.102 0.000 0.344) 2.130 5.516 ( 3.446 0.000 2.004) 3.987 5.560 ( -0.871 -0.000 3.629) 3.732 5.703 ( -3.089 -0.000 0.229) 3.098 5.816 ( 2.527 0.000 2.146) 3.315 5.920 ( 4.669 0.000 -1.625) 4.944 6.016 ( -9.010 -0.000 0.544) 9.026 6.076 ( -1.056 -0.000 -2.490) 2.705 6.104 ( 3.765 0.000 -2.560) 4.553 6.241 ( -5.788 -0.000 1.986) 6.119 6.385 ( 1.592 0.000 1.254) 2.026 6.502 ( 0.651 0.000 1.274) 1.431 6.577 ( 1.503 0.000 -3.015) 3.369 6.660 ( -1.534 -0.000 -7.551) 7.705 6.856 ( -1.004 -0.000 1.705) 1.978 7.168 ( 0.518 0.000 0.894) 1.033 7.229 ( 6.510 0.000 -8.252) 10.510 8.000 ( 0.508 0.000 0.829) 0.972 ======================= Grid point 54 (26/76) ======================= q-point: (-0.50 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.962 ( -7.223 -7.185 6.406) 12.034 1.127 ( 2.096 3.791 3.201) 5.386 1.435 ( -0.314 12.867 9.560) 16.033 1.691 ( 4.293 3.479 -2.014) 5.881 1.929 ( 1.832 -13.847 6.821) 15.544 2.104 ( -1.229 0.739 -0.879) 1.682 2.203 ( -1.840 -5.550 -0.695) 5.888 2.508 ( 1.424 3.574 -10.995) 11.649 2.552 ( -0.998 0.478 -7.426) 7.508 2.732 ( -0.521 1.587 -0.938) 1.916 2.752 ( -2.720 -3.021 -1.119) 4.216 2.868 ( -2.910 -2.039 2.435) 4.308 3.116 ( 4.026 1.170 -6.621) 7.837 3.159 ( 0.348 1.510 4.708) 4.956 3.232 ( 1.322 1.076 -0.434) 1.759 3.301 ( 0.091 -0.374 -1.747) 1.789 3.385 ( -0.412 3.603 0.139) 3.629 3.491 ( -3.566 0.535 1.220) 3.806 3.632 ( 6.001 0.024 4.083) 7.258 3.843 ( 2.361 -1.016 -1.569) 3.012 3.948 ( -0.596 0.779 -1.386) 1.698 4.137 ( -0.383 -0.410 -0.305) 0.639 4.184 ( -2.991 -1.461 -2.781) 4.338 4.259 ( -0.936 -1.103 -1.127) 1.834 4.296 ( -3.337 -0.975 -0.057) 3.477 4.393 ( 0.549 1.665 -5.174) 5.463 4.532 ( -0.586 -3.066 3.389) 4.607 4.678 ( -1.503 2.082 -0.639) 2.647 4.757 ( -0.747 -0.222 2.429) 2.551 4.811 ( 1.112 1.058 1.449) 2.110 4.839 ( 5.161 0.118 -1.954) 5.520 4.917 ( 4.000 -0.907 5.886) 7.174 5.000 ( -2.894 1.189 -1.169) 3.340 5.052 ( 1.428 1.075 0.337) 1.819 5.161 ( 2.996 -4.547 -1.095) 5.554 5.289 ( -2.069 3.568 -1.886) 4.536 5.433 ( -1.277 -0.029 2.501) 2.808 5.520 ( 2.170 3.257 1.309) 4.127 5.583 ( -2.169 0.999 3.677) 4.385 5.701 ( 2.628 -3.100 -0.235) 4.071 5.840 ( -1.533 0.469 2.561) 3.021 5.889 ( -4.634 -1.999 0.443) 5.066 5.965 ( -2.073 -1.607 -2.149) 3.391 6.072 ( 3.016 0.385 -0.244) 3.051 6.149 ( -3.250 -0.809 2.055) 3.930 6.212 ( 1.430 -4.509 -1.500) 4.962 6.400 ( 0.535 -0.103 -0.310) 0.627 6.522 ( -0.122 -0.381 -0.712) 0.817 6.583 ( 1.486 1.997 -3.794) 4.537 6.649 ( 1.271 -0.916 -4.981) 5.222 6.818 ( -2.672 1.598 1.092) 3.299 7.167 ( 0.050 1.195 0.334) 1.242 7.292 ( 4.509 2.385 -8.230) 9.682 8.003 ( -0.027 0.294 0.999) 1.042 ======================= Grid point 55 (27/76) ======================= q-point: (-0.33 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.891 ( -1.323 6.915 4.820) 8.533 1.079 ( -0.498 12.339 7.996) 14.712 1.361 ( -2.575 -11.578 5.435) 13.047 1.637 ( 1.118 13.451 5.392) 14.534 2.065 ( -3.917 -5.155 1.543) 6.656 2.153 ( 2.255 -7.020 -0.667) 7.403 2.295 ( 4.236 -6.673 2.400) 8.260 2.459 ( 1.659 3.965 -10.703) 11.534 2.551 ( 1.464 -0.168 -5.375) 5.573 2.687 ( -1.541 1.598 -0.995) 2.433 2.769 ( -0.993 -2.538 -2.731) 3.859 2.880 ( -0.623 -4.600 1.096) 4.769 3.099 ( -0.561 4.815 -6.302) 7.950 3.153 ( 0.514 2.418 6.362) 6.825 3.244 ( 1.012 0.042 -0.295) 1.055 3.303 ( -0.676 -0.707 -2.585) 2.764 3.356 ( 0.338 1.177 -0.144) 1.233 3.421 ( -2.712 -0.475 1.055) 2.948 3.694 ( 0.543 -0.264 1.929) 2.021 3.868 ( 1.146 1.787 -0.208) 2.133 3.961 ( 2.411 -0.948 -4.533) 5.221 4.085 ( -3.759 0.572 -1.961) 4.278 4.132 ( -3.674 -0.214 -3.886) 5.353 4.276 ( 1.216 -0.569 -1.657) 2.133 4.330 ( 2.111 -1.314 -0.766) 2.601 4.397 ( 1.241 -2.578 -0.608) 2.925 4.552 ( -0.605 -1.038 1.164) 1.673 4.664 ( -0.327 -1.612 3.772) 4.115 4.720 ( -2.407 1.378 5.342) 6.020 4.805 ( -0.670 0.840 1.193) 1.606 4.925 ( -1.946 1.587 -3.433) 4.253 4.938 ( 4.041 -0.102 -1.902) 4.468 4.999 ( 1.738 -1.426 2.768) 3.566 5.070 ( 3.558 2.095 3.758) 5.583 5.193 ( -3.316 1.195 -4.178) 5.466 5.262 ( 3.984 -1.022 0.539) 4.148 5.395 ( -4.084 -0.663 0.286) 4.147 5.498 ( 1.035 3.976 1.462) 4.361 5.552 ( 1.136 1.099 2.799) 3.215 5.754 ( -0.171 1.097 0.804) 1.371 5.797 ( -2.262 -0.232 1.632) 2.799 5.905 ( 0.306 -3.002 -1.110) 3.216 5.940 ( -1.837 -2.369 -0.648) 3.068 6.129 ( -1.961 -2.586 1.611) 3.623 6.135 ( 2.396 -2.173 0.990) 3.382 6.285 ( -0.725 -4.674 -1.937) 5.111 6.422 ( 1.427 -0.981 -0.561) 1.821 6.484 ( -3.812 -1.696 -4.376) 6.046 6.593 ( 2.575 2.135 -2.005) 3.900 6.691 ( 2.658 0.859 -1.518) 3.179 6.747 ( -0.970 2.700 -0.295) 2.884 7.136 ( -0.181 3.192 -0.688) 3.271 7.289 ( 1.148 3.737 -8.399) 9.265 7.995 ( -0.462 0.429 0.944) 1.135 ======================= Grid point 56 (28/76) ======================= q-point: (-0.17 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.798 ( 5.670 12.748 5.017) 14.826 0.894 ( 1.284 13.881 11.054) 17.791 1.426 ( -0.193 11.289 9.509) 14.762 1.585 ( 0.404 -13.829 4.581) 14.573 2.064 ( -3.249 -3.102 2.538) 5.160 2.199 ( -1.507 -0.509 -6.686) 6.873 2.402 ( 1.996 3.737 -10.432) 11.260 2.499 ( 2.424 -5.715 -3.486) 7.120 2.578 ( 3.158 0.121 2.116) 3.804 2.666 ( 1.479 -0.865 -1.252) 2.122 2.787 ( -0.076 -1.224 -3.273) 3.495 2.952 ( 0.723 -4.211 0.618) 4.317 3.003 ( -2.726 2.808 -3.966) 5.572 3.111 ( -1.221 2.076 4.725) 5.304 3.240 ( -1.707 1.154 2.081) 2.928 3.281 ( -2.302 -1.051 -3.111) 4.011 3.335 ( 0.099 1.006 1.475) 1.789 3.443 ( -0.422 -2.261 0.500) 2.354 3.677 ( -2.668 -0.498 -0.911) 2.863 3.857 ( 1.365 1.917 0.747) 2.469 3.977 ( -3.092 0.925 -0.495) 3.265 4.039 ( 2.052 -0.405 -10.292) 10.503 4.127 ( 1.709 -2.208 -2.204) 3.558 4.288 ( 0.736 0.865 -0.296) 1.174 4.382 ( 2.938 -1.940 -4.291) 5.550 4.466 ( 0.907 -2.530 1.863) 3.270 4.564 ( 0.401 -0.563 0.591) 0.910 4.675 ( -1.053 -0.168 3.244) 3.415 4.687 ( -1.615 0.222 8.212) 8.372 4.744 ( -2.623 2.264 2.718) 4.404 4.865 ( -1.297 2.169 -2.308) 3.422 4.948 ( -3.825 0.097 -1.449) 4.092 5.012 ( -1.360 -2.137 -0.053) 2.534 5.111 ( 4.058 3.492 1.844) 5.662 5.175 ( 1.270 -1.844 0.422) 2.278 5.295 ( -0.921 1.546 0.226) 1.813 5.384 ( 2.135 -1.075 0.549) 2.452 5.475 ( -0.039 1.345 0.548) 1.453 5.558 ( 0.852 1.484 1.692) 2.406 5.710 ( -1.436 1.132 -0.578) 1.918 5.779 ( -0.037 -0.366 0.495) 0.617 5.909 ( -1.021 0.165 -2.404) 2.617 5.996 ( 2.554 -1.548 -1.450) 3.319 6.137 ( -1.295 -1.998 0.466) 2.426 6.209 ( 1.255 -4.493 3.162) 5.635 6.297 ( -3.848 -3.427 -1.365) 5.331 6.454 ( 0.449 -1.632 -1.168) 2.057 6.470 ( -2.033 -1.889 -1.204) 3.026 6.597 ( 1.619 0.973 -1.456) 2.385 6.661 ( 0.929 3.805 -1.351) 4.143 6.778 ( 4.270 -0.606 -2.351) 4.912 7.077 ( 0.088 5.612 -3.434) 6.580 7.216 ( -2.014 3.739 -6.066) 7.405 7.983 ( -0.393 0.280 0.732) 0.877 ======================= Grid point 60 (29/76) ======================= q-point: (-0.50 0.50 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.870 ( 1.448 -0.000 10.748) 10.845 1.161 ( -0.160 0.000 0.813) 0.828 1.517 ( -6.700 -0.000 6.016) 9.004 1.628 ( -5.655 0.000 -4.978) 7.534 1.978 ( 9.207 -0.000 7.978) 12.183 2.147 ( 2.959 0.000 7.834) 8.374 2.157 ( 2.410 -0.000 -3.528) 4.272 2.487 ( -1.321 -0.000 -4.913) 5.088 2.562 ( 1.098 -0.000 -10.523) 10.580 2.723 ( -1.494 -0.000 -1.472) 2.097 2.725 ( 1.212 0.000 -3.228) 3.448 2.816 ( -1.495 -0.000 1.931) 2.442 3.157 ( -1.672 -0.000 -2.446) 2.963 3.196 ( 4.579 -0.000 2.662) 5.296 3.233 ( -1.264 -0.000 -2.258) 2.588 3.295 ( -0.003 -0.000 -3.311) 3.311 3.394 ( -5.149 -0.000 0.388) 5.164 3.426 ( 0.249 -0.000 -2.470) 2.482 3.717 ( 0.797 -0.000 8.083) 8.122 3.865 ( 1.832 0.000 -2.703) 3.265 3.947 ( 0.609 -0.000 -2.516) 2.588 4.104 ( -4.956 -0.000 -3.224) 5.913 4.114 ( -2.912 -0.000 0.991) 3.076 4.258 ( 1.798 -0.000 2.672) 3.220 4.272 ( 2.993 -0.000 -3.260) 4.426 4.436 ( 2.280 -0.000 -6.068) 6.482 4.501 ( -0.444 -0.000 2.863) 2.898 4.660 ( -2.542 -0.000 -2.806) 3.786 4.726 ( -0.747 0.000 2.736) 2.836 4.800 ( -2.909 -0.000 5.764) 6.456 4.928 ( -4.472 -0.000 -0.188) 4.476 4.941 ( 6.432 -0.000 -4.085) 7.620 4.993 ( 4.424 0.000 4.573) 6.363 5.104 ( 0.089 -0.000 2.262) 2.264 5.187 ( 4.628 -0.000 0.263) 4.635 5.288 ( -1.498 -0.000 -2.869) 3.237 5.374 ( -5.226 0.000 -1.861) 5.547 5.565 ( 0.360 -0.000 6.867) 6.876 5.581 ( 1.061 -0.000 4.236) 4.367 5.781 ( 7.754 -0.000 -3.266) 8.414 5.790 ( -2.111 0.000 1.442) 2.556 5.853 ( 0.036 -0.000 0.969) 0.969 5.886 ( -5.549 -0.000 -1.325) 5.705 6.070 ( -2.756 -0.000 0.003) 2.756 6.124 ( 1.199 -0.000 2.361) 2.648 6.207 ( 0.169 0.000 -1.251) 1.262 6.404 ( 0.875 -0.000 -0.066) 0.877 6.461 ( -4.902 -0.000 -6.469) 8.117 6.628 ( 2.106 -0.000 -1.453) 2.559 6.696 ( 4.009 -0.000 -3.094) 5.064 6.796 ( -1.236 -0.000 0.823) 1.485 7.174 ( -0.283 -0.000 0.334) 0.438 7.343 ( 0.923 -0.000 -8.045) 8.097 8.002 ( -0.522 -0.000 1.035) 1.159 ======================= Grid point 62 (30/76) ======================= q-point: (-0.33 0.50 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.996 ( 7.919 -2.634 6.562) 10.616 1.178 ( 0.805 -2.292 3.176) 3.999 1.262 ( -7.657 12.148 5.130) 15.249 1.601 ( -7.920 -4.992 -1.327) 9.456 2.058 ( 1.614 0.586 6.061) 6.299 2.176 ( 4.220 1.520 0.716) 4.542 2.287 ( 4.801 -6.318 3.570) 8.701 2.516 ( 0.979 2.837 -8.303) 8.829 2.566 ( 4.117 -1.191 -2.763) 5.099 2.689 ( -0.268 1.604 -2.947) 3.366 2.733 ( -0.545 -2.089 -2.518) 3.316 2.855 ( 3.930 -1.842 -1.170) 4.495 3.094 ( -4.216 2.226 -4.000) 6.223 3.169 ( -4.145 1.469 -1.738) 4.729 3.257 ( 1.651 0.506 3.574) 3.969 3.279 ( -1.864 0.694 -2.730) 3.378 3.360 ( -1.371 -2.620 0.532) 3.005 3.412 ( 2.035 3.124 -1.258) 3.935 3.689 ( -2.756 1.068 5.694) 6.415 3.879 ( -1.205 -0.110 0.424) 1.282 3.964 ( 0.435 -1.353 -2.314) 2.716 4.015 ( -3.686 -0.590 -6.731) 7.697 4.096 ( 0.389 -0.378 -1.560) 1.652 4.318 ( 3.557 1.104 -1.897) 4.180 4.348 ( 4.210 -3.177 2.997) 6.066 4.430 ( 1.849 3.129 -4.152) 5.518 4.532 ( 0.723 -2.371 0.628) 2.557 4.634 ( -1.346 -2.089 -0.933) 2.654 4.706 ( -1.238 1.672 3.310) 3.910 4.769 ( -2.770 -0.700 4.279) 5.145 4.869 ( -2.946 -1.142 -1.316) 3.422 4.982 ( -2.764 0.846 0.240) 2.901 5.032 ( 1.115 3.465 0.442) 3.666 5.109 ( 1.323 -2.451 4.001) 4.875 5.218 ( 1.022 3.109 -0.509) 3.312 5.292 ( -1.923 -2.977 -2.155) 4.148 5.313 ( 1.318 -0.684 -0.067) 1.486 5.556 ( 0.061 3.689 6.098) 7.127 5.609 ( 2.259 1.104 2.864) 3.811 5.734 ( -6.020 0.846 0.639) 6.113 5.799 ( 2.839 1.287 0.428) 3.146 5.881 ( 1.471 -1.476 -0.754) 2.216 5.958 ( 7.835 -1.528 -3.234) 8.613 6.046 ( -2.422 -3.269 0.945) 4.177 6.146 ( 0.129 -0.443 1.157) 1.245 6.196 ( -3.162 -3.418 -1.436) 4.873 6.386 ( -4.041 -1.890 -6.728) 8.072 6.431 ( 1.295 -0.773 1.026) 1.824 6.648 ( 1.504 1.716 -0.968) 2.479 6.719 ( 0.150 0.117 -1.653) 1.664 6.799 ( 2.444 1.688 -1.182) 3.196 7.159 ( -0.581 1.127 0.076) 1.270 7.303 ( -2.941 2.134 -7.345) 8.195 7.991 ( -0.608 0.220 0.718) 0.966 ======================= Grid point 63 (31/76) ======================= q-point: (-0.17 0.50 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.015 ( -5.908 7.357 6.317) 11.355 1.083 ( 5.114 9.005 7.317) 12.680 1.291 ( -1.697 -13.573 4.463) 14.388 1.550 ( -0.232 -0.120 -0.071) 0.271 2.068 ( 1.166 1.930 5.787) 6.210 2.224 ( 3.206 2.212 0.069) 3.896 2.431 ( 1.205 -4.569 -2.854) 5.520 2.448 ( -1.876 1.147 -10.172) 10.407 2.640 ( 4.008 -1.768 1.718) 4.705 2.679 ( 1.245 0.839 -3.067) 3.414 2.798 ( 3.680 -1.138 -3.615) 5.283 2.931 ( -1.071 -0.438 -3.225) 3.426 2.978 ( -0.161 2.366 -0.221) 2.382 3.092 ( -3.402 0.001 -0.184) 3.407 3.210 ( -3.936 1.225 -1.978) 4.573 3.261 ( 0.252 1.153 4.040) 4.209 3.364 ( -1.117 -1.225 1.255) 2.079 3.411 ( 0.722 2.599 0.558) 2.755 3.646 ( -1.480 0.368 2.359) 2.809 3.864 ( -0.863 -1.126 1.038) 1.758 3.932 ( -2.389 0.645 -0.578) 2.541 4.053 ( 3.199 -3.351 -10.282) 11.278 4.132 ( 2.657 -2.247 -2.326) 4.185 4.320 ( 0.728 2.796 -0.825) 3.005 4.431 ( 3.115 2.080 -3.541) 5.155 4.468 ( 3.824 -3.039 1.876) 5.233 4.561 ( -0.252 -0.038 -0.484) 0.547 4.642 ( -1.691 -1.551 1.400) 2.688 4.689 ( -0.123 -0.733 4.292) 4.356 4.715 ( -2.946 1.083 2.482) 4.001 4.845 ( -5.436 -0.676 -0.478) 5.498 4.872 ( -1.627 2.157 0.060) 2.703 5.007 ( -1.045 0.261 1.679) 1.995 5.166 ( 0.527 0.542 -0.789) 1.093 5.211 ( 2.428 0.097 3.664) 4.396 5.252 ( -3.977 -1.768 -2.084) 4.825 5.394 ( 2.743 -0.792 1.497) 3.224 5.472 ( -2.791 3.750 2.302) 5.211 5.609 ( -0.728 0.740 3.762) 3.903 5.712 ( 2.707 -0.486 -0.804) 2.865 5.824 ( 2.022 1.029 1.037) 2.494 5.912 ( 2.753 1.969 -3.318) 4.740 6.038 ( -0.206 -0.278 -0.620) 0.710 6.080 ( 0.583 -1.937 -0.370) 2.056 6.157 ( -0.347 -4.271 0.560) 4.322 6.218 ( 0.238 -2.730 0.288) 2.756 6.389 ( -0.960 -5.011 -4.827) 7.023 6.453 ( 0.257 -0.048 1.123) 1.153 6.632 ( 0.304 1.968 -0.915) 2.192 6.717 ( 0.833 2.085 -1.222) 2.556 6.813 ( 1.491 -0.900 -2.881) 3.367 7.128 ( -0.643 3.146 -2.289) 3.944 7.190 ( -4.965 2.017 -4.128) 6.765 7.982 ( -0.213 0.134 0.369) 0.446 ======================= Grid point 68 (32/76) ======================= q-point: (-0.33 -0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.011 ( -3.256 -0.000 5.718) 6.580 1.159 ( -12.891 -0.000 2.110) 13.063 1.240 ( 1.742 0.000 5.278) 5.558 1.537 ( 5.763 0.000 2.159) 6.154 2.077 ( 1.499 0.000 3.820) 4.104 2.255 ( 2.769 0.000 -4.270) 5.089 2.313 ( 4.392 0.000 7.122) 8.367 2.490 ( -3.938 -0.000 -7.578) 8.541 2.631 ( -0.347 -0.000 2.039) 2.068 2.706 ( 0.668 0.000 -4.439) 4.489 2.744 ( 7.002 0.000 -2.916) 7.585 2.951 ( 8.782 0.000 -3.706) 9.532 3.033 ( -4.704 -0.000 -4.223) 6.322 3.077 ( -5.999 -0.000 -4.754) 7.654 3.241 ( -3.551 -0.000 -2.097) 4.124 3.287 ( -0.490 -0.000 7.170) 7.187 3.330 ( -0.120 -0.000 1.539) 1.544 3.481 ( 3.550 0.000 -0.599) 3.600 3.655 ( -2.086 -0.000 5.398) 5.787 3.828 ( -4.282 -0.000 0.669) 4.334 3.963 ( 1.201 0.000 -0.936) 1.522 3.965 ( -0.433 -0.000 -8.109) 8.121 4.111 ( 1.656 0.000 -3.460) 3.836 4.400 ( 5.113 0.000 3.133) 5.997 4.401 ( 4.193 0.000 -1.632) 4.499 4.499 ( 2.618 0.000 -5.154) 5.781 4.510 ( 0.536 0.000 1.771) 1.851 4.594 ( -0.737 -0.000 -0.918) 1.177 4.700 ( -3.621 -0.000 0.016) 3.621 4.725 ( -2.291 -0.000 5.669) 6.114 4.820 ( -1.449 -0.000 -1.447) 2.048 4.921 ( -4.171 -0.000 -0.084) 4.172 5.016 ( -5.221 -0.000 3.303) 6.178 5.128 ( 2.673 0.000 4.246) 5.017 5.220 ( -2.228 -0.000 -3.694) 4.314 5.285 ( 0.436 0.000 0.846) 0.952 5.332 ( 3.442 0.000 -1.167) 3.634 5.550 ( -8.600 -0.000 2.012) 8.832 5.641 ( 4.775 0.000 8.614) 9.849 5.705 ( 1.925 0.000 0.236) 1.939 5.821 ( -0.363 -0.000 2.231) 2.261 5.953 ( -3.771 -0.000 -0.635) 3.824 5.984 ( 9.151 0.000 -1.332) 9.247 6.082 ( -5.008 -0.000 -1.546) 5.241 6.110 ( 9.128 0.000 -3.555) 9.796 6.163 ( 0.854 0.000 1.635) 1.845 6.294 ( -4.182 -0.000 -6.676) 7.878 6.450 ( 1.340 0.000 1.144) 1.762 6.680 ( 0.497 0.000 0.467) 0.681 6.710 ( -0.174 -0.000 -3.326) 3.331 6.833 ( 0.103 0.000 -1.539) 1.543 7.148 ( -1.368 -0.000 0.326) 1.407 7.239 ( -5.753 -0.000 -6.591) 8.749 7.984 ( -0.439 -0.000 0.320) 0.543 ======================= Grid point 69 (33/76) ======================= q-point: (-0.17 -0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.869 ( -13.251 -0.812 7.233) 15.118 1.001 ( -13.782 -7.723 7.722) 17.585 1.238 ( -0.855 0.050 4.678) 4.755 1.682 ( 11.273 3.485 3.858) 12.414 2.116 ( 2.707 1.036 2.743) 3.991 2.289 ( 1.585 -0.987 -3.058) 3.583 2.388 ( 1.528 -0.327 0.992) 1.851 2.415 ( -2.803 -0.148 -7.621) 8.121 2.647 ( 1.782 -2.608 1.802) 3.637 2.697 ( -0.722 0.114 -3.442) 3.519 2.839 ( 1.677 -0.287 -6.536) 6.753 2.913 ( -2.188 4.080 -2.937) 5.483 3.016 ( -2.247 -2.328 -3.064) 4.456 3.099 ( 7.733 2.723 1.353) 8.309 3.170 ( -2.848 1.080 -0.282) 3.059 3.278 ( -0.485 -0.213 6.120) 6.143 3.324 ( -1.339 -0.015 0.189) 1.352 3.496 ( 2.147 4.618 0.831) 5.160 3.646 ( 0.880 0.808 2.218) 2.519 3.801 ( -2.333 -3.542 0.717) 4.301 3.942 ( 0.668 1.792 -2.710) 3.317 4.022 ( 1.262 -4.518 -6.496) 8.013 4.148 ( 3.071 -1.593 -3.744) 5.097 4.388 ( 0.467 5.695 -0.135) 5.716 4.500 ( 2.546 -0.954 0.483) 2.761 4.522 ( 4.238 2.086 -1.623) 4.995 4.547 ( -0.633 -0.763 -0.312) 1.039 4.599 ( -1.327 -1.075 -0.391) 1.752 4.620 ( -4.049 -3.520 -1.407) 5.546 4.697 ( -1.091 0.759 7.109) 7.232 4.805 ( 0.211 1.125 -1.013) 1.528 4.889 ( 0.662 0.466 1.261) 1.498 4.950 ( -3.566 -1.404 3.047) 4.896 5.142 ( -4.768 -0.284 -4.290) 6.420 5.200 ( 1.604 -1.659 3.289) 4.018 5.252 ( 0.218 3.337 -0.118) 3.347 5.412 ( -1.596 -2.747 0.487) 3.214 5.430 ( -2.041 -1.023 0.175) 2.289 5.678 ( 3.524 6.760 6.210) 9.833 5.752 ( 2.487 -0.168 0.450) 2.533 5.818 ( -0.961 -1.040 2.573) 2.937 5.953 ( -1.153 -5.528 1.523) 5.849 6.015 ( -0.147 1.683 -0.692) 1.826 6.083 ( 1.337 -0.994 -1.730) 2.401 6.153 ( 0.790 1.809 -1.834) 2.695 6.234 ( 3.841 -0.085 -0.705) 3.906 6.315 ( 3.419 -5.879 -4.937) 8.404 6.471 ( 1.318 0.776 0.562) 1.629 6.652 ( -1.266 2.186 -0.266) 2.540 6.728 ( 0.253 -1.676 -2.083) 2.685 6.799 ( -2.330 0.278 -2.688) 3.569 7.108 ( -7.374 2.320 -6.031) 9.805 7.132 ( -1.073 -0.888 -0.195) 1.407 7.980 ( -0.042 -0.051 0.137) 0.152 ======================= Grid point 75 (34/76) ======================= q-point: (-0.17 -0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.645 ( -15.217 -0.000 6.916) 16.715 0.705 ( -14.100 -0.000 12.841) 19.070 1.106 ( -14.600 -0.000 15.951) 21.624 1.913 ( 11.681 0.000 3.635) 12.233 2.169 ( 1.066 0.000 -4.059) 4.197 2.276 ( 0.913 0.000 -1.008) 1.360 2.351 ( -2.628 -0.000 -9.767) 10.115 2.470 ( 5.327 0.000 2.885) 6.058 2.643 ( -4.228 -0.000 -0.450) 4.252 2.681 ( 4.657 0.000 -0.045) 4.657 2.812 ( -3.315 -0.000 -9.778) 10.325 2.941 ( -1.326 -0.000 -2.029) 2.424 2.973 ( 2.066 0.000 4.142) 4.629 3.127 ( -2.804 -0.000 2.055) 3.477 3.258 ( 6.066 0.000 1.910) 6.360 3.274 ( 0.993 0.000 1.888) 2.133 3.307 ( -0.229 -0.000 -2.118) 2.130 3.573 ( 2.697 0.000 -0.629) 2.770 3.698 ( 2.744 0.000 -1.035) 2.933 3.734 ( -2.073 -0.000 1.511) 2.565 3.946 ( -0.329 -0.000 -4.954) 4.965 3.998 ( -0.210 -0.000 -1.626) 1.639 4.189 ( 4.244 0.000 -5.278) 6.772 4.423 ( -7.184 -0.000 -0.908) 7.241 4.454 ( -0.741 -0.000 -4.148) 4.214 4.525 ( -0.127 -0.000 3.372) 3.374 4.579 ( -0.011 -0.000 -2.110) 2.110 4.590 ( 2.533 0.000 0.457) 2.574 4.614 ( 2.978 0.000 2.100) 3.644 4.729 ( 4.119 0.000 9.797) 10.628 4.841 ( 2.286 0.000 0.841) 2.436 4.872 ( 0.445 0.000 1.157) 1.240 4.936 ( 0.735 0.000 -0.496) 0.886 5.034 ( -7.201 -0.000 -4.385) 8.431 5.228 ( 2.405 0.000 2.391) 3.391 5.292 ( 1.048 0.000 0.356) 1.106 5.320 ( -4.178 -0.000 0.757) 4.246 5.420 ( 1.196 0.000 -1.465) 1.891 5.760 ( 0.484 0.000 0.248) 0.544 5.805 ( -0.179 -0.000 4.522) 4.526 5.816 ( -4.033 -0.000 1.263) 4.227 5.903 ( 5.517 0.000 7.687) 9.462 5.989 ( -3.852 -0.000 -7.474) 8.408 6.045 ( -0.445 -0.000 -0.283) 0.528 6.173 ( 0.257 0.000 0.160) 0.303 6.313 ( 4.544 0.000 -2.332) 5.107 6.362 ( 5.550 0.000 -1.101) 5.658 6.516 ( 2.955 0.000 -0.338) 2.974 6.641 ( -2.787 -0.000 1.536) 3.182 6.695 ( -0.378 -0.000 -4.433) 4.449 6.735 ( -5.174 -0.000 -2.372) 5.692 6.988 ( -8.807 -0.000 -7.117) 11.324 7.100 ( -1.212 -0.000 -0.438) 1.289 7.982 ( 0.286 0.000 0.105) 0.304 ======================= Grid point 76 (35/76) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.674 ( 1.206 0.000 15.253) 15.301 0.776 ( -5.453 -0.000 20.245) 20.966 1.445 ( 0.237 0.000 34.229) 34.230 1.898 ( -1.240 -0.000 -10.730) 10.801 1.980 ( -0.689 -0.000 -17.403) 17.416 2.198 ( -0.920 -0.000 4.177) 4.277 2.274 ( -2.932 -0.000 -3.480) 4.550 2.489 ( -3.095 -0.000 0.726) 3.179 2.600 ( -0.030 -0.000 -1.660) 1.661 2.666 ( -0.155 -0.000 1.132) 1.142 2.776 ( 3.486 0.000 -5.493) 6.506 2.932 ( 3.066 0.000 -0.673) 3.139 3.127 ( -0.582 -0.000 3.297) 3.347 3.172 ( -0.168 -0.000 5.452) 5.455 3.191 ( -2.661 -0.000 -6.670) 7.181 3.324 ( 3.194 0.000 1.049) 3.362 3.383 ( -1.817 -0.000 1.884) 2.617 3.492 ( -6.562 -0.000 0.488) 6.580 3.633 ( 3.017 0.000 -8.561) 9.077 3.709 ( 1.185 0.000 -0.870) 1.470 3.863 ( 2.371 0.000 -3.485) 4.215 3.902 ( 0.654 0.000 -2.812) 2.887 4.167 ( 2.679 0.000 -3.542) 4.441 4.275 ( -0.123 -0.000 0.050) 0.133 4.343 ( -2.914 -0.000 -3.464) 4.527 4.540 ( -4.289 -0.000 3.280) 5.399 4.669 ( 3.635 0.000 3.021) 4.727 4.704 ( -1.223 -0.000 -1.406) 1.864 4.711 ( 0.738 0.000 3.806) 3.877 4.770 ( 0.991 0.000 1.681) 1.951 4.882 ( -0.189 -0.000 1.500) 1.512 4.902 ( -1.279 -0.000 -1.951) 2.333 4.994 ( 7.072 0.000 -2.002) 7.350 5.129 ( -4.352 -0.000 -6.417) 7.754 5.268 ( 0.381 0.000 0.622) 0.729 5.268 ( 0.817 0.000 0.711) 1.083 5.346 ( -2.489 -0.000 0.325) 2.510 5.401 ( 0.416 0.000 -1.767) 1.816 5.495 ( 1.475 0.000 7.508) 7.651 5.719 ( -3.545 -0.000 2.076) 4.108 5.774 ( 0.110 0.000 -0.267) 0.289 5.941 ( -2.605 -0.000 1.774) 3.152 6.043 ( 5.106 0.000 -3.323) 6.092 6.156 ( -0.750 -0.000 -0.825) 1.115 6.319 ( 1.338 0.000 -2.814) 3.116 6.438 ( 3.934 0.000 1.705) 4.288 6.453 ( 0.574 0.000 0.059) 0.577 6.487 ( -3.972 -0.000 -2.436) 4.660 6.529 ( -0.321 -0.000 -0.789) 0.851 6.580 ( -2.637 -0.000 1.424) 2.997 6.601 ( 1.261 0.000 -0.478) 1.348 6.779 ( 0.720 0.000 -0.102) 0.728 7.084 ( 1.319 0.000 -0.592) 1.445 7.985 ( 0.070 0.000 -0.327) 0.335 ======================= Grid point 77 (36/76) ======================= q-point: ( 0.17 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.805 ( 2.872 -4.543 19.104) 19.845 0.830 ( 5.948 -9.363 14.152) 17.981 1.541 ( 3.679 -2.592 27.823) 28.185 1.916 ( 0.266 -4.880 -9.064) 10.298 1.970 ( 1.792 0.594 -16.051) 16.161 2.081 ( -5.599 8.003 3.787) 10.475 2.196 ( -4.983 0.263 -1.919) 5.346 2.470 ( -1.990 -2.278 -0.313) 3.041 2.574 ( -1.216 2.003 -3.186) 3.955 2.641 ( -2.442 -0.907 0.232) 2.615 2.808 ( 0.953 -0.090 -5.455) 5.539 2.969 ( 5.046 4.072 0.515) 6.504 3.071 ( -4.617 0.761 1.587) 4.941 3.149 ( 0.873 2.456 -1.294) 2.910 3.208 ( 0.711 -2.014 -0.585) 2.214 3.286 ( -4.877 -0.011 2.373) 5.424 3.394 ( -0.293 0.771 1.991) 2.155 3.451 ( 0.015 -2.864 1.765) 3.364 3.615 ( -0.709 3.156 -7.407) 8.083 3.766 ( 4.193 -2.189 -1.669) 5.016 3.926 ( 1.303 -0.689 -2.159) 2.614 3.934 ( 3.555 -1.372 -1.848) 4.235 4.173 ( 2.256 3.646 -2.172) 4.807 4.241 ( -0.184 1.909 -3.189) 3.722 4.386 ( 0.092 -6.607 -0.401) 6.620 4.453 ( -3.325 2.708 1.201) 4.453 4.640 ( -1.918 3.435 0.944) 4.046 4.723 ( -1.118 0.229 2.606) 2.845 4.742 ( 0.668 -2.488 -1.061) 2.786 4.800 ( 2.294 -2.156 3.470) 4.685 4.843 ( -0.430 4.385 1.752) 4.741 4.901 ( -1.324 -1.769 -1.202) 2.516 4.998 ( -6.829 0.726 -4.159) 8.029 5.104 ( 3.418 -0.919 0.295) 3.552 5.210 ( -1.049 -0.637 -0.485) 1.320 5.287 ( 1.222 -0.814 1.765) 2.296 5.405 ( 2.111 0.714 0.752) 2.352 5.455 ( 7.600 0.351 0.094) 7.608 5.531 ( -0.709 -1.836 3.526) 4.038 5.684 ( -1.372 -0.719 1.484) 2.145 5.793 ( 0.216 -2.320 0.669) 2.424 5.874 ( -4.622 0.716 2.330) 5.226 6.025 ( -1.655 3.888 -4.144) 5.918 6.154 ( -1.266 -1.278 -0.723) 1.939 6.344 ( 0.929 1.389 -1.060) 1.979 6.393 ( -2.383 2.727 0.217) 3.628 6.445 ( -2.650 -1.259 -0.671) 3.010 6.480 ( -1.660 -0.631 -2.941) 3.435 6.511 ( 2.483 1.547 0.366) 2.948 6.593 ( 1.036 -0.173 -0.783) 1.310 6.673 ( 4.846 -3.894 -4.577) 7.720 6.824 ( 3.114 -1.620 -0.074) 3.511 7.121 ( 1.760 -1.033 -0.455) 2.091 7.986 ( -0.014 -0.166 -0.020) 0.168 ======================= Grid point 78 (37/76) ======================= q-point: ( 0.33 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.990 ( 7.174 -6.120 14.862) 17.602 1.085 ( 6.965 -9.655 11.329) 16.434 1.608 ( -2.686 1.949 17.612) 17.921 1.844 ( -5.138 10.673 5.401) 13.018 1.945 ( -1.127 -2.487 -10.337) 10.692 2.026 ( 3.489 -3.289 -13.229) 14.071 2.199 ( 0.414 -6.832 2.917) 7.441 2.448 ( -1.760 2.251 -3.179) 4.274 2.535 ( -0.499 -1.212 -6.648) 6.776 2.612 ( -2.972 -1.556 -1.225) 3.572 2.822 ( 0.547 -1.327 -5.216) 5.410 2.950 ( -1.488 6.140 -0.177) 6.320 3.012 ( 2.021 1.562 -1.197) 2.821 3.143 ( 0.847 2.921 1.036) 3.213 3.193 ( -2.588 0.224 1.965) 3.257 3.279 ( 1.504 -2.818 3.177) 4.505 3.396 ( 0.836 0.019 3.255) 3.360 3.446 ( -1.945 2.318 0.135) 3.029 3.578 ( -0.760 -1.871 -4.602) 5.026 3.867 ( 2.580 -2.763 -0.797) 3.863 3.928 ( 0.225 1.268 -1.021) 1.643 3.967 ( 1.079 1.660 -2.670) 3.324 4.158 ( 1.713 3.099 -3.094) 4.703 4.244 ( 1.149 -1.768 -1.625) 2.662 4.383 ( -0.062 2.359 -2.052) 3.127 4.476 ( 2.526 -2.632 -0.069) 3.649 4.563 ( -4.339 0.170 1.154) 4.493 4.670 ( -2.591 2.294 -0.947) 3.588 4.750 ( -4.024 -1.560 1.285) 4.503 4.790 ( -0.305 2.362 0.409) 2.416 4.836 ( -1.530 0.861 2.566) 3.109 4.899 ( 2.820 -0.931 1.601) 3.374 4.974 ( 0.874 -2.057 -1.957) 2.970 5.116 ( -0.897 0.099 1.191) 1.495 5.235 ( -0.729 -2.653 0.712) 2.842 5.322 ( 1.858 0.708 1.026) 2.237 5.430 ( -0.154 0.279 -0.452) 0.553 5.472 ( -1.168 1.930 4.036) 4.623 5.603 ( 5.020 -2.745 1.604) 5.942 5.703 ( 2.172 -0.811 0.143) 2.323 5.811 ( 0.201 -0.549 2.958) 3.015 5.859 ( 1.093 -2.148 -0.158) 2.416 5.951 ( -1.810 1.142 -3.391) 4.010 6.121 ( -2.993 1.071 -1.037) 3.343 6.293 ( -2.340 1.249 0.495) 2.698 6.346 ( 0.498 3.557 1.145) 3.770 6.398 ( -4.055 0.634 -0.839) 4.189 6.447 ( -1.877 -1.167 -0.373) 2.242 6.559 ( 2.220 -1.283 -5.016) 5.633 6.605 ( 0.802 0.247 -0.763) 1.134 6.782 ( 5.638 0.492 -6.941) 8.956 6.897 ( 0.788 -3.751 -1.262) 4.035 7.152 ( 0.817 -0.400 -0.100) 0.916 7.988 ( 0.091 -0.058 0.279) 0.299 ======================= Grid point 79 (38/76) ======================= q-point: (-0.50 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.137 ( -0.008 -0.165 12.709) 12.710 1.283 ( 2.604 -1.029 2.630) 3.842 1.465 ( -4.799 4.694 20.662) 21.725 1.707 ( 0.401 0.823 6.767) 6.829 1.995 ( 1.675 -3.998 -9.177) 10.149 2.118 ( 3.504 -3.230 -13.930) 14.722 2.257 ( -1.365 1.414 -4.109) 4.555 2.426 ( 1.057 -4.141 2.996) 5.219 2.546 ( -3.346 -3.235 -5.332) 7.077 2.616 ( 2.615 -1.437 -4.024) 5.010 2.820 ( -3.951 0.987 -6.297) 7.499 2.830 ( -0.392 4.629 -2.212) 5.145 3.026 ( 1.395 1.922 -0.128) 2.378 3.098 ( -1.446 -0.821 3.043) 3.467 3.195 ( 3.325 2.370 3.354) 5.285 3.340 ( 0.367 1.007 1.165) 1.583 3.392 ( -0.364 -1.573 5.047) 5.299 3.433 ( 1.967 -1.123 2.136) 3.114 3.598 ( -0.271 -2.397 -3.890) 4.577 3.858 ( -3.084 -0.602 0.039) 3.142 3.915 ( -1.421 3.013 -0.734) 3.411 3.970 ( 3.501 2.343 -5.588) 6.998 4.151 ( 2.664 1.646 -4.451) 5.442 4.281 ( -0.964 -1.928 -0.087) 2.158 4.394 ( 2.615 -1.618 -1.658) 3.493 4.508 ( -4.327 -2.609 1.271) 5.210 4.543 ( 3.685 0.043 -0.567) 3.728 4.595 ( -2.065 2.480 -1.158) 3.429 4.697 ( -2.116 0.381 -0.328) 2.175 4.746 ( -0.203 2.029 -1.059) 2.298 4.844 ( 0.575 -0.625 4.586) 4.664 4.948 ( 2.103 -0.153 3.185) 3.819 4.997 ( -0.778 -0.033 -1.455) 1.651 5.106 ( -2.650 -1.710 2.581) 4.075 5.201 ( -2.497 2.601 -0.904) 3.718 5.320 ( 0.497 1.720 0.549) 1.873 5.400 ( -2.209 -1.750 1.359) 3.129 5.488 ( 1.503 -0.094 2.549) 2.961 5.675 ( -0.128 -1.213 3.877) 4.064 5.753 ( 2.360 0.364 -0.704) 2.489 5.866 ( 0.270 0.464 0.488) 0.725 5.903 ( 6.410 -3.018 -0.033) 7.085 5.948 ( -0.472 -1.969 -2.721) 3.392 6.058 ( -1.685 0.816 -0.733) 2.011 6.271 ( 0.874 0.059 -0.660) 1.096 6.304 ( 0.807 5.118 2.401) 5.711 6.319 ( -2.671 1.305 -2.203) 3.700 6.445 ( -1.651 -2.513 0.425) 3.037 6.588 ( 0.066 -1.039 -4.606) 4.723 6.614 ( -0.205 -1.184 -1.625) 2.021 6.817 ( 3.690 4.332 -5.656) 8.023 6.924 ( -3.055 -3.017 -2.379) 4.909 7.157 ( -0.044 0.564 0.213) 0.605 7.990 ( 0.188 0.276 0.286) 0.439 ======================= Grid point 80 (39/76) ======================= q-point: (-0.33 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.011 ( -7.109 9.202 12.968) 17.418 1.109 ( -8.622 8.764 8.214) 14.785 1.502 ( 1.139 0.551 20.619) 20.658 1.845 ( 5.064 -9.051 5.160) 11.583 2.035 ( -0.029 -1.189 -9.985) 10.056 2.116 ( -2.279 1.934 -11.433) 11.817 2.269 ( 4.939 -1.275 -6.544) 8.297 2.483 ( -3.306 -1.549 3.953) 5.381 2.541 ( 0.288 -5.402 -2.019) 5.774 2.685 ( 1.098 0.082 -1.605) 1.947 2.718 ( 1.214 4.509 -6.046) 7.639 2.797 ( 0.431 -0.540 -4.674) 4.725 3.037 ( -0.268 -3.351 -3.770) 5.051 3.128 ( 2.270 -0.325 4.144) 4.736 3.240 ( 3.755 -0.046 2.868) 4.725 3.303 ( -2.364 0.361 1.666) 2.914 3.392 ( -0.436 2.031 3.783) 4.316 3.505 ( 1.915 -2.020 0.371) 2.808 3.619 ( -0.791 -2.299 -3.499) 4.261 3.805 ( -2.415 3.007 -1.074) 4.003 3.867 ( -0.898 -1.327 -2.249) 2.761 3.959 ( 1.251 3.457 -4.269) 5.634 4.152 ( 0.612 3.404 -3.563) 4.966 4.283 ( -2.867 -4.011 -1.826) 5.258 4.460 ( -0.938 -4.936 0.463) 5.046 4.502 ( 0.715 3.533 -1.752) 4.008 4.549 ( 1.123 -4.050 2.571) 4.926 4.617 ( 4.875 2.042 0.714) 5.334 4.694 ( 0.569 -1.697 1.913) 2.620 4.730 ( 2.034 2.359 -3.451) 4.649 4.877 ( 1.691 -1.378 2.978) 3.691 4.941 ( -3.697 1.389 -1.831) 4.353 4.992 ( 3.198 0.365 3.304) 4.613 5.034 ( -3.851 2.993 4.169) 6.417 5.182 ( -0.795 -2.026 -1.700) 2.761 5.306 ( 1.262 1.377 0.714) 1.999 5.367 ( -3.509 0.688 0.424) 3.601 5.505 ( 1.072 1.644 2.342) 3.055 5.656 ( -5.503 -2.545 1.569) 6.263 5.769 ( 0.436 0.021 -0.595) 0.738 5.883 ( 1.986 -0.507 1.130) 2.341 5.919 ( -0.012 2.443 -3.138) 3.977 6.006 ( -3.042 2.452 -0.590) 3.952 6.080 ( 4.684 -4.743 -1.366) 6.805 6.272 ( 2.814 2.033 2.865) 4.501 6.273 ( 0.192 1.469 2.401) 2.822 6.343 ( 6.311 -0.291 -3.491) 7.218 6.458 ( -1.636 -3.407 0.667) 3.838 6.585 ( -1.485 -1.173 -3.073) 3.609 6.615 ( -1.758 -1.250 -2.839) 3.566 6.779 ( 1.728 6.923 -5.123) 8.784 6.876 ( -5.964 -1.670 -1.400) 6.350 7.135 ( -0.820 1.737 0.219) 1.933 7.988 ( 0.195 0.490 0.093) 0.535 ======================= Grid point 81 (40/76) ======================= q-point: (-0.17 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.774 ( -5.290 10.541 13.289) 17.768 0.902 ( -8.223 4.195 15.957) 18.435 1.467 ( -3.816 2.887 28.504) 28.903 1.958 ( -0.996 1.682 -9.892) 10.083 2.017 ( -1.865 -1.659 -12.428) 12.676 2.118 ( 2.667 -5.138 2.046) 6.140 2.304 ( -0.149 0.608 -3.661) 3.714 2.518 ( 0.315 -4.306 -0.293) 4.327 2.600 ( -0.673 -0.150 -0.106) 0.698 2.623 ( 1.052 0.311 -1.157) 1.595 2.745 ( 4.518 3.121 -4.307) 6.979 2.860 ( 2.154 -4.394 -3.096) 5.790 3.088 ( 1.239 -3.097 -2.938) 4.446 3.163 ( 2.012 1.106 4.434) 4.994 3.255 ( -4.030 -0.880 2.973) 5.085 3.296 ( 0.540 0.555 0.555) 0.953 3.378 ( 3.721 2.132 -0.422) 4.309 3.547 ( -0.545 -3.282 0.251) 3.337 3.604 ( -2.230 -0.516 -7.238) 7.591 3.733 ( -1.710 2.102 -0.615) 2.778 3.871 ( -0.850 0.213 -2.045) 2.225 3.922 ( -0.020 2.605 -3.746) 4.563 4.121 ( 1.166 -0.067 -4.040) 4.205 4.279 ( -3.006 -3.005 -1.731) 4.589 4.428 ( -0.971 5.018 -1.311) 5.277 4.538 ( -0.403 -5.412 1.691) 5.685 4.625 ( 2.964 0.938 2.617) 4.064 4.667 ( 1.743 -1.218 2.875) 3.576 4.726 ( 2.547 0.507 -0.442) 2.634 4.744 ( 0.189 -0.388 1.054) 1.139 4.870 ( -1.814 -0.933 -2.772) 3.441 4.923 ( 1.020 0.943 -1.175) 1.819 4.960 ( 0.629 3.728 2.091) 4.320 5.090 ( 7.771 -1.693 3.907) 8.861 5.183 ( -0.706 -1.146 -3.453) 3.706 5.297 ( -1.900 2.060 0.616) 2.869 5.347 ( 1.277 -3.626 1.353) 4.076 5.477 ( -2.227 1.903 3.492) 4.558 5.559 ( -8.744 0.136 -2.901) 9.214 5.768 ( -0.791 -0.027 0.594) 0.990 5.820 ( -3.229 5.200 -1.674) 6.345 5.943 ( 3.962 -0.526 1.350) 4.219 5.963 ( 0.130 -0.053 0.041) 0.146 6.157 ( 0.582 -0.986 -0.797) 1.395 6.288 ( 1.911 -1.280 -2.513) 3.407 6.344 ( 5.812 0.051 6.799) 8.945 6.428 ( 2.717 0.228 -0.527) 2.777 6.502 ( 1.018 -3.713 -0.950) 3.966 6.560 ( -3.264 -0.372 -4.479) 5.555 6.589 ( -1.849 -1.086 -0.593) 2.225 6.680 ( -1.051 7.519 -3.478) 8.351 6.803 ( -4.332 -0.986 0.174) 4.447 7.094 ( -0.571 2.050 -0.101) 2.131 7.985 ( 0.176 0.325 -0.202) 0.421 ======================= Grid point 83 (41/76) ======================= q-point: ( 0.17 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.895 ( 8.482 0.000 11.222) 14.067 0.918 ( 9.878 0.000 17.997) 20.529 1.639 ( 5.312 0.000 24.745) 25.309 1.878 ( -0.684 -0.000 -7.306) 7.338 2.005 ( 4.335 0.000 -17.367) 17.900 2.017 ( -7.865 -0.000 3.537) 8.623 2.094 ( -6.819 -0.000 -1.647) 7.015 2.425 ( -1.591 -0.000 0.901) 1.828 2.554 ( -3.083 -0.000 -4.316) 5.304 2.588 ( -1.155 -0.000 -2.545) 2.794 2.806 ( -0.228 -0.000 -5.314) 5.319 2.995 ( -3.822 -0.000 -3.931) 5.482 3.105 ( 6.212 0.000 3.128) 6.956 3.139 ( -4.095 -0.000 2.862) 4.996 3.219 ( -1.969 -0.000 1.049) 2.231 3.222 ( 2.599 0.000 0.205) 2.607 3.396 ( 0.406 0.000 3.344) 3.369 3.478 ( 3.951 0.000 -1.101) 4.102 3.585 ( -4.925 -0.000 -4.147) 6.439 3.805 ( 3.144 0.000 -0.999) 3.299 3.960 ( 2.486 0.000 -2.409) 3.461 3.981 ( 2.242 0.000 0.060) 2.243 4.203 ( -0.301 -0.000 -4.936) 4.945 4.249 ( -1.366 -0.000 -1.642) 2.136 4.375 ( 2.823 0.000 0.759) 2.923 4.427 ( 1.260 0.000 -0.282) 1.291 4.600 ( -7.163 -0.000 0.448) 7.177 4.689 ( -2.201 -0.000 2.069) 3.021 4.748 ( 0.341 0.000 -2.361) 2.385 4.822 ( 0.412 0.000 4.549) 4.568 4.835 ( -2.023 -0.000 -2.939) 3.568 4.886 ( 1.496 0.000 2.428) 2.852 4.966 ( 1.862 0.000 -2.685) 3.267 5.114 ( -1.541 -0.000 4.207) 4.480 5.171 ( -2.249 -0.000 -1.359) 2.628 5.319 ( 2.668 0.000 1.334) 2.983 5.459 ( 3.883 0.000 -1.707) 4.242 5.512 ( -1.639 -0.000 6.378) 6.586 5.572 ( 5.444 0.000 0.848) 5.510 5.684 ( 1.565 0.000 -0.287) 1.591 5.787 ( 1.389 0.000 0.459) 1.463 5.807 ( -3.144 -0.000 3.532) 4.729 6.017 ( -2.026 -0.000 -3.750) 4.262 6.107 ( -2.179 -0.000 -0.723) 2.296 6.269 ( -7.131 -0.000 -1.028) 7.205 6.389 ( -4.468 -0.000 -1.474) 4.704 6.405 ( 0.613 0.000 1.893) 1.989 6.486 ( 0.653 0.000 -4.965) 5.008 6.532 ( 0.198 0.000 1.546) 1.559 6.586 ( -0.074 -0.000 -1.560) 1.562 6.777 ( 9.423 0.000 -8.366) 12.601 6.866 ( 2.788 0.000 0.832) 2.910 7.147 ( 1.848 0.000 0.022) 1.849 7.988 ( 0.405 0.000 0.117) 0.422 ======================= Grid point 84 (42/76) ======================= q-point: ( 0.33 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.069 ( 7.649 -3.743 11.253) 14.112 1.128 ( 8.039 -4.516 11.507) 14.746 1.665 ( -1.563 8.098 17.316) 19.180 1.798 ( -7.279 0.611 4.846) 8.766 1.937 ( -0.149 1.956 -10.656) 10.835 2.032 ( 2.728 -3.774 -5.452) 7.171 2.106 ( 0.879 -6.726 -4.406) 8.088 2.414 ( -1.797 -2.316 1.432) 3.263 2.476 ( -4.646 0.759 -7.426) 8.793 2.607 ( 4.074 0.235 -6.133) 7.367 2.796 ( -1.078 -0.472 -4.546) 4.695 2.926 ( -3.674 0.832 -4.420) 5.808 3.066 ( -5.057 -1.060 2.448) 5.718 3.139 ( 3.208 5.465 0.168) 6.339 3.248 ( 1.090 -0.475 2.435) 2.710 3.296 ( 5.418 -2.896 5.341) 8.140 3.417 ( 2.485 1.730 1.499) 3.378 3.453 ( -3.627 3.751 0.299) 5.227 3.558 ( 1.658 -1.758 -3.945) 4.626 3.841 ( -1.190 -0.981 1.713) 2.305 3.969 ( 1.129 1.548 -1.777) 2.613 4.002 ( 1.406 0.210 -3.580) 3.851 4.190 ( -0.007 0.179 -4.416) 4.419 4.233 ( -0.392 0.031 -1.767) 1.810 4.386 ( 0.153 -0.473 -0.854) 0.988 4.459 ( -5.423 0.484 -0.537) 5.471 4.540 ( 3.857 -2.231 1.944) 4.861 4.662 ( -2.330 -1.061 1.014) 2.754 4.692 ( -2.011 3.166 -2.359) 4.431 4.786 ( -0.255 2.258 -0.984) 2.476 4.866 ( 0.981 -0.122 2.388) 2.584 4.929 ( 1.992 -0.758 3.265) 3.899 4.986 ( 2.025 1.052 -1.462) 2.711 5.088 ( -2.058 -0.472 3.111) 3.760 5.161 ( -2.316 -4.187 0.458) 4.807 5.365 ( 2.120 0.990 0.052) 2.340 5.442 ( -3.720 2.736 3.056) 5.538 5.496 ( 2.242 2.375 1.737) 3.699 5.642 ( 2.093 -1.824 2.787) 3.934 5.727 ( 1.763 -1.765 -0.647) 2.577 5.824 ( 3.008 -1.374 2.792) 4.328 5.851 ( 3.057 -3.189 -0.069) 4.418 5.963 ( -0.147 4.086 -2.912) 5.019 6.079 ( -2.237 -0.341 -0.690) 2.366 6.184 ( -6.079 -4.645 -0.736) 7.686 6.317 ( -4.025 -0.145 -1.625) 4.343 6.397 ( -0.200 1.714 1.645) 2.384 6.458 ( 0.595 3.084 -2.078) 3.766 6.555 ( -0.158 -1.308 -3.885) 4.103 6.582 ( -1.453 -2.240 -0.112) 2.673 6.883 ( 1.990 -0.075 -2.070) 2.873 6.912 ( 6.277 2.125 -6.881) 9.553 7.169 ( 0.977 0.280 0.366) 1.080 7.997 ( 0.737 0.198 0.254) 0.804 ======================= Grid point 85 (43/76) ======================= q-point: (-0.50 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.187 ( 0.015 4.036 12.502) 13.137 1.253 ( -1.412 -4.161 5.033) 6.681 1.552 ( 1.939 6.491 18.584) 19.780 1.682 ( -2.877 -0.160 5.570) 6.271 1.970 ( 2.337 -2.691 -9.636) 10.274 2.128 ( 3.898 -1.658 -13.615) 14.258 2.205 ( -1.105 -7.133 1.846) 7.451 2.385 ( -3.614 -1.171 -6.771) 7.764 2.439 ( -0.586 -2.838 2.943) 4.130 2.677 ( 4.475 0.384 -3.894) 5.944 2.770 ( -1.269 -0.259 -6.989) 7.108 2.851 ( -1.812 2.083 -4.159) 4.992 3.000 ( -4.293 -0.363 1.343) 4.512 3.133 ( 2.893 2.575 -0.666) 3.930 3.262 ( 1.018 1.031 3.592) 3.873 3.329 ( -3.044 1.138 2.068) 3.852 3.416 ( -1.309 -1.371 2.832) 3.408 3.471 ( 7.401 2.115 4.108) 8.725 3.587 ( 0.631 -0.948 -5.156) 5.280 3.812 ( -1.191 -0.081 -0.347) 1.244 3.927 ( -2.288 3.370 -0.879) 4.167 4.045 ( 3.390 0.972 -5.517) 6.548 4.198 ( 2.222 -0.171 -4.173) 4.731 4.209 ( -3.317 -0.383 -1.077) 3.508 4.363 ( -4.776 -1.585 -0.611) 5.069 4.418 ( -0.759 -3.943 1.843) 4.418 4.611 ( -1.256 2.537 -2.388) 3.704 4.640 ( 5.014 -0.570 0.808) 5.111 4.683 ( 1.779 -1.879 1.333) 2.911 4.760 ( 1.545 3.314 -0.632) 3.711 4.860 ( -0.426 0.527 2.291) 2.389 4.976 ( 2.016 -0.900 1.880) 2.899 4.990 ( -0.974 1.142 -0.397) 1.553 5.071 ( -0.334 0.132 3.448) 3.466 5.184 ( -1.138 -1.349 -0.178) 1.773 5.285 ( -4.246 1.213 0.235) 4.422 5.434 ( 2.258 2.665 0.468) 3.524 5.498 ( 0.353 -0.056 2.883) 2.905 5.671 ( -1.104 1.123 3.895) 4.201 5.756 ( -0.816 -1.884 0.136) 2.057 5.872 ( -0.153 0.035 0.276) 0.318 5.928 ( 1.102 -1.823 -1.862) 2.829 5.962 ( 3.763 -2.262 -2.515) 5.060 6.052 ( -0.123 1.131 3.311) 3.501 6.207 ( -0.666 -7.082 -2.390) 7.504 6.265 ( -2.929 -0.818 0.160) 3.045 6.368 ( 0.154 2.230 -0.268) 2.251 6.438 ( 1.723 2.310 -2.050) 3.537 6.538 ( -3.030 -1.917 -3.891) 5.291 6.604 ( 0.336 -1.513 -0.516) 1.633 6.862 ( -2.926 0.994 0.682) 3.165 6.955 ( 5.531 5.421 -9.495) 12.252 7.172 ( 0.374 0.907 0.304) 1.027 8.004 ( 0.608 0.598 0.308) 0.907 ======================= Grid point 86 (44/76) ======================= q-point: (-0.33 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.039 ( -6.531 7.447 13.521) 16.761 1.146 ( -3.839 11.550 9.824) 15.641 1.607 ( 4.260 4.316 16.310) 17.401 1.736 ( -1.143 -10.856 7.628) 13.317 2.014 ( 0.988 -1.316 -10.380) 10.510 2.120 ( -0.671 3.613 -10.421) 11.050 2.280 ( 1.089 -3.876 -6.676) 7.796 2.363 ( -3.428 -5.541 -1.499) 6.686 2.520 ( 3.768 -4.100 6.687) 8.702 2.680 ( -1.858 1.518 -0.068) 2.400 2.758 ( -0.781 -1.196 -5.071) 5.268 2.841 ( 4.842 2.861 -7.779) 9.599 2.975 ( -1.535 -3.823 -1.286) 4.316 3.160 ( 2.613 -0.360 -2.338) 3.525 3.262 ( -1.034 1.114 5.062) 5.285 3.288 ( -0.558 -0.131 0.845) 1.021 3.404 ( -1.407 -1.414 1.876) 2.738 3.504 ( -1.205 0.522 1.364) 1.893 3.612 ( 2.301 1.503 -4.797) 5.529 3.808 ( -0.884 2.418 -1.262) 2.867 3.858 ( 1.322 0.391 -2.001) 2.430 4.028 ( 0.367 4.223 -3.821) 5.707 4.138 ( -3.908 1.100 -1.330) 4.272 4.231 ( 0.569 -0.537 -4.078) 4.152 4.354 ( -2.394 -5.826 0.893) 6.362 4.499 ( 0.881 -6.256 3.240) 7.100 4.561 ( -0.216 1.938 -0.238) 1.965 4.724 ( 4.049 2.352 1.063) 4.801 4.750 ( 6.146 2.962 -0.252) 6.827 4.756 ( 0.258 -1.910 -1.364) 2.361 4.868 ( -0.169 -2.468 2.341) 3.406 4.914 ( -2.991 3.172 -2.687) 5.121 5.011 ( 1.017 -0.155 1.349) 1.697 5.092 ( 3.548 1.767 7.174) 8.196 5.149 ( -1.672 0.015 -3.145) 3.562 5.265 ( -1.704 -3.069 -0.417) 3.535 5.412 ( 1.953 4.881 0.331) 5.268 5.487 ( -4.176 -0.267 1.577) 4.472 5.598 ( -2.186 2.920 3.452) 5.022 5.765 ( -0.361 -0.419 -0.089) 0.561 5.882 ( -0.299 -1.288 0.629) 1.465 5.941 ( -0.674 0.116 -2.616) 2.704 5.964 ( -3.663 -0.692 -0.421) 3.752 6.114 ( 4.701 -1.523 0.997) 5.041 6.246 ( -1.880 -2.695 2.302) 4.012 6.320 ( 2.812 -4.861 -0.104) 5.616 6.360 ( 0.314 -1.181 -1.866) 2.230 6.447 ( 2.745 0.735 -3.766) 4.718 6.517 ( -2.224 -1.919 -1.947) 3.524 6.624 ( 1.430 0.967 -0.872) 1.934 6.776 ( -5.425 1.063 0.129) 5.530 6.922 ( 3.170 8.430 -8.053) 12.082 7.157 ( 0.175 2.019 -0.257) 2.043 8.001 ( 0.196 0.796 0.239) 0.854 ======================= Grid point 87 (45/76) ======================= q-point: (-0.17 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.871 ( -3.608 6.981 17.249) 18.955 0.942 ( -0.659 14.078 12.405) 18.776 1.552 ( 0.773 8.398 23.185) 24.671 1.902 ( -0.237 -10.863 -0.914) 10.904 2.007 ( -0.274 3.277 -8.885) 9.474 2.049 ( -1.665 -0.504 -6.538) 6.765 2.256 ( -3.864 -1.082 -3.536) 5.348 2.465 ( 1.675 -6.076 -2.724) 6.866 2.596 ( -1.394 1.698 -0.107) 2.200 2.639 ( 1.651 -0.626 1.648) 2.415 2.790 ( 0.241 -3.655 -2.451) 4.408 2.865 ( 3.586 1.107 -3.505) 5.135 3.038 ( 0.338 -6.042 -0.426) 6.067 3.185 ( -3.082 -0.213 -5.368) 6.194 3.213 ( 0.902 2.414 4.201) 4.929 3.307 ( 0.109 -1.451 1.076) 1.810 3.419 ( -1.666 -0.669 1.776) 2.525 3.474 ( -1.697 -1.764 1.260) 2.753 3.595 ( 1.189 2.111 -7.363) 7.751 3.754 ( 0.750 2.876 -1.216) 3.212 3.902 ( 2.942 1.174 -2.330) 3.932 3.966 ( -0.594 3.621 -2.782) 4.605 4.100 ( 0.099 -2.159 -1.763) 2.789 4.233 ( 0.067 -0.310 -3.794) 3.807 4.415 ( -1.882 -7.370 1.942) 7.850 4.482 ( -1.770 3.950 -0.410) 4.348 4.629 ( 0.696 -3.699 3.180) 4.928 4.730 ( 0.400 3.507 2.372) 4.253 4.751 ( 2.832 0.296 1.811) 3.374 4.776 ( 0.213 2.802 -0.925) 2.959 4.832 ( -1.483 -0.565 -1.180) 1.977 4.930 ( 0.315 -0.675 -1.397) 1.584 5.047 ( 3.508 0.197 0.175) 3.518 5.089 ( -4.648 -2.294 -3.348) 6.171 5.185 ( 3.391 -1.372 4.063) 5.467 5.289 ( 1.429 0.176 0.541) 1.538 5.374 ( -0.041 2.848 -0.019) 2.848 5.405 ( -0.467 2.048 1.486) 2.573 5.561 ( -0.088 1.833 1.365) 2.288 5.739 ( -2.985 0.799 1.077) 3.272 5.835 ( -1.803 2.680 -0.316) 3.245 5.923 ( -3.424 -1.152 1.601) 3.952 5.973 ( 1.664 -3.368 -2.533) 4.531 6.166 ( 0.653 0.198 0.490) 0.840 6.285 ( 1.628 -3.037 -0.412) 3.470 6.377 ( -2.860 -4.107 -0.798) 5.068 6.412 ( 4.478 -1.273 0.868) 4.736 6.505 ( -2.008 -2.357 -1.716) 3.540 6.519 ( 3.501 -1.199 -1.891) 4.156 6.584 ( -1.844 4.824 -0.606) 5.200 6.702 ( -1.749 0.583 -2.000) 2.720 6.840 ( 2.437 7.826 -4.426) 9.316 7.129 ( 0.514 2.569 -0.592) 2.686 7.992 ( -0.088 0.561 0.053) 0.571 ======================= Grid point 90 (46/76) ======================= q-point: ( 0.33 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.119 ( 1.192 0.000 9.613) 9.687 1.235 ( 4.859 0.000 12.044) 12.987 1.694 ( -3.510 -0.000 3.535) 4.982 1.788 ( 0.774 0.000 14.528) 14.548 1.886 ( -3.070 -0.000 -4.147) 5.159 2.018 ( 2.952 0.000 1.874) 3.496 2.095 ( 2.141 0.000 -14.121) 14.282 2.379 ( 0.240 0.000 2.624) 2.635 2.409 ( -3.480 -0.000 -10.184) 10.762 2.689 ( 5.582 0.000 -6.713) 8.730 2.763 ( -2.448 -0.000 -1.923) 3.113 2.877 ( -1.723 -0.000 -8.064) 8.246 2.978 ( -4.607 -0.000 2.861) 5.423 3.216 ( 0.027 0.000 -0.909) 0.909 3.262 ( 2.055 0.000 1.980) 2.854 3.329 ( 0.373 0.000 4.286) 4.302 3.410 ( -2.949 -0.000 1.821) 3.466 3.548 ( -1.765 -0.000 -2.760) 3.276 3.549 ( 9.782 0.000 1.314) 9.870 3.822 ( -1.029 -0.000 1.678) 1.968 3.976 ( -1.394 -0.000 -1.256) 1.876 4.026 ( 3.102 0.000 -4.369) 5.358 4.169 ( -0.990 -0.000 -1.732) 1.996 4.250 ( 1.653 0.000 -6.321) 6.533 4.354 ( -2.717 -0.000 -0.068) 2.718 4.359 ( -6.953 -0.000 2.121) 7.269 4.570 ( 1.686 0.000 3.053) 3.487 4.663 ( -2.362 -0.000 -3.704) 4.393 4.675 ( 3.031 0.000 -0.902) 3.163 4.806 ( 0.566 0.000 -0.232) 0.612 4.916 ( 2.697 0.000 3.989) 4.815 4.959 ( 2.224 0.000 2.989) 3.725 5.015 ( -0.740 -0.000 -2.488) 2.596 5.048 ( -0.226 -0.000 3.743) 3.750 5.102 ( -0.744 -0.000 0.522) 0.908 5.381 ( -5.615 -0.000 1.699) 5.867 5.419 ( 2.716 0.000 -0.657) 2.795 5.566 ( 2.394 0.000 2.455) 3.429 5.645 ( 0.969 0.000 4.622) 4.723 5.709 ( -1.856 -0.000 0.291) 1.879 5.860 ( 1.508 0.000 1.625) 2.217 5.886 ( 3.272 0.000 -1.788) 3.729 6.014 ( -4.813 -0.000 -2.745) 5.541 6.033 ( -0.435 -0.000 -1.583) 1.642 6.073 ( 2.791 0.000 2.335) 3.639 6.257 ( -3.377 -0.000 -0.326) 3.393 6.401 ( -0.789 -0.000 0.366) 0.869 6.487 ( -1.654 -0.000 -9.184) 9.332 6.526 ( -0.336 -0.000 1.161) 1.208 6.546 ( 0.577 0.000 0.046) 0.578 6.886 ( -1.233 -0.000 1.218) 1.733 7.032 ( 6.703 0.000 -10.566) 12.513 7.183 ( 0.368 0.000 0.536) 0.650 8.013 ( 0.817 0.000 0.412) 0.915 ======================= Grid point 91 (47/76) ======================= q-point: (-0.50 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.144 ( -3.595 -2.169 11.698) 12.428 1.272 ( 1.092 0.072 11.246) 11.299 1.589 ( -6.997 6.556 4.836) 10.739 1.761 ( 5.061 2.185 9.056) 10.601 1.964 ( 1.842 -5.330 -6.478) 8.588 2.073 ( -0.730 -2.440 -0.245) 2.558 2.158 ( 4.867 -4.144 -6.651) 9.225 2.331 ( -1.476 2.812 -6.820) 7.523 2.430 ( 2.311 -2.931 0.128) 3.735 2.714 ( -1.171 0.717 -0.754) 1.567 2.734 ( -1.882 -0.656 -1.015) 2.236 2.878 ( 4.281 0.674 -12.024) 12.781 2.924 ( -3.586 -1.010 1.138) 3.895 3.188 ( -0.619 1.910 -3.865) 4.355 3.264 ( -1.596 -0.736 0.735) 1.905 3.329 ( 0.646 2.019 6.029) 6.391 3.388 ( -1.008 0.148 1.043) 1.458 3.493 ( -4.490 -0.983 -0.984) 4.700 3.687 ( 8.158 3.628 0.987) 8.983 3.816 ( 1.328 -0.512 -0.850) 1.657 3.926 ( -2.546 2.303 -1.063) 3.593 4.082 ( 1.189 -0.593 -3.960) 4.177 4.156 ( -1.183 0.175 -0.069) 1.198 4.242 ( -1.325 -0.010 -4.877) 5.054 4.274 ( -0.904 0.988 0.095) 1.342 4.344 ( -1.509 -4.097 1.754) 4.706 4.590 ( -1.609 -0.598 1.277) 2.140 4.637 ( -0.404 -2.670 -1.389) 3.036 4.748 ( 6.194 0.146 -2.377) 6.636 4.815 ( -0.937 -1.395 2.011) 2.621 4.895 ( 0.647 4.542 1.690) 4.889 4.974 ( -2.838 1.103 -0.846) 3.160 5.000 ( 2.261 0.138 2.162) 3.131 5.098 ( 3.187 -0.554 3.291) 4.615 5.159 ( 3.830 -3.797 0.619) 5.429 5.260 ( -4.626 4.930 -0.125) 6.762 5.442 ( -2.664 -2.058 -0.979) 3.506 5.558 ( 2.409 5.641 2.310) 6.555 5.666 ( -1.717 1.175 3.664) 4.214 5.719 ( 2.076 -3.875 2.433) 5.024 5.867 ( -0.744 0.619 -0.366) 1.035 5.902 ( -3.396 -1.568 0.126) 3.743 5.927 ( -2.352 -1.240 -1.583) 3.094 6.074 ( 2.303 -2.370 0.531) 3.347 6.166 ( 3.303 -1.745 0.707) 3.802 6.211 ( -1.992 -1.230 1.241) 2.650 6.383 ( -0.301 0.652 -1.388) 1.563 6.417 ( -5.233 -1.542 -8.240) 9.882 6.536 ( 3.127 2.169 -0.843) 3.898 6.594 ( 2.367 -2.050 -1.054) 3.304 6.839 ( -3.118 2.007 1.218) 3.903 7.087 ( 4.264 3.618 -10.072) 11.520 7.186 ( 0.227 0.148 -0.002) 0.271 8.020 ( 0.265 0.459 0.608) 0.807 ======================= Grid point 92 (48/76) ======================= q-point: (-0.33 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.059 ( -2.765 6.069 12.296) 13.988 1.282 ( 0.546 10.110 11.726) 15.492 1.505 ( -3.742 -12.866 8.492) 15.864 1.781 ( -0.837 4.318 8.203) 9.308 2.027 ( 2.828 0.711 -9.001) 9.461 2.073 ( -3.271 -3.285 -5.465) 7.166 2.266 ( 3.001 -1.564 -7.284) 8.032 2.305 ( 2.937 0.419 -1.289) 3.235 2.549 ( 5.958 -4.517 5.556) 9.315 2.666 ( -2.817 1.847 -1.026) 3.521 2.710 ( -1.809 -1.177 -2.304) 3.157 2.892 ( -1.797 -3.793 -0.268) 4.206 2.935 ( 3.159 1.780 -9.224) 9.911 3.157 ( -1.863 -0.979 -8.040) 8.311 3.261 ( -0.945 -1.709 1.250) 2.319 3.305 ( 0.949 3.888 5.918) 7.145 3.368 ( -0.758 -0.069 1.080) 1.321 3.448 ( -2.881 -1.171 1.451) 3.431 3.700 ( 1.411 4.346 -2.465) 5.192 3.844 ( 0.271 3.296 -2.015) 3.873 3.895 ( 3.144 -1.369 -0.543) 3.471 4.031 ( -4.051 1.423 -2.593) 5.015 4.109 ( -2.274 1.670 0.047) 2.822 4.250 ( 1.063 -2.297 -2.587) 3.620 4.271 ( 0.510 1.102 -1.748) 2.128 4.432 ( 1.637 -6.651 2.284) 7.220 4.564 ( -0.487 0.353 0.292) 0.669 4.692 ( -0.871 -5.210 0.262) 5.289 4.805 ( -2.283 -0.712 2.231) 3.271 4.835 ( 3.011 1.279 -1.124) 3.459 4.865 ( 0.427 2.190 -1.135) 2.504 4.921 ( 1.166 1.173 1.036) 1.952 5.022 ( -0.588 0.852 0.351) 1.093 5.110 ( -2.609 2.534 -3.511) 5.055 5.187 ( 4.521 1.350 6.757) 8.242 5.271 ( 5.102 -1.760 0.364) 5.409 5.387 ( -6.189 -2.043 -0.941) 6.585 5.524 ( 2.776 6.124 0.969) 6.793 5.626 ( -0.182 2.846 4.200) 5.077 5.764 ( -0.571 1.415 -0.010) 1.526 5.841 ( -3.099 -0.997 2.088) 3.868 5.889 ( -0.766 -3.553 -0.276) 3.645 5.911 ( -1.372 -0.569 -1.684) 2.246 6.158 ( 0.736 -5.445 0.874) 5.564 6.167 ( -0.544 -0.155 1.857) 1.941 6.261 ( -0.526 -3.662 0.229) 3.707 6.364 ( -3.605 -4.155 -5.306) 7.643 6.407 ( 3.026 -1.145 -2.582) 4.139 6.557 ( 2.673 2.061 -1.675) 3.768 6.658 ( 3.142 -0.845 -1.667) 3.656 6.741 ( -3.600 4.177 0.132) 5.516 7.053 ( 1.577 6.485 -8.043) 10.452 7.182 ( 0.174 1.087 -1.157) 1.598 8.011 ( -0.363 0.721 0.640) 1.031 ======================= Grid point 93 (49/76) ======================= q-point: (-0.17 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.979 ( 3.059 7.519 13.467) 15.724 1.147 ( 1.572 11.683 13.003) 17.551 1.658 ( -4.764 -1.695 12.853) 13.812 1.709 ( -0.379 -9.215 6.984) 11.569 2.010 ( -0.964 1.509 -10.660) 10.810 2.049 ( 0.079 2.083 -8.783) 9.027 2.259 ( 1.919 5.219 0.117) 5.562 2.403 ( 1.564 -5.448 -4.604) 7.302 2.588 ( -2.548 2.274 -2.699) 4.353 2.657 ( 0.148 0.251 0.708) 0.765 2.757 ( 4.308 -5.073 0.164) 6.657 2.913 ( -0.207 1.988 -3.850) 4.338 2.961 ( 0.645 -6.458 -0.557) 6.514 3.114 ( -3.044 -0.837 -6.583) 7.301 3.257 ( -2.678 -0.263 2.875) 3.938 3.289 ( 1.111 2.059 2.846) 3.684 3.380 ( -0.208 -1.149 2.428) 2.694 3.436 ( -0.246 -1.410 -0.322) 1.466 3.640 ( -0.943 4.032 -3.418) 5.369 3.830 ( 3.755 2.302 -2.770) 5.203 3.945 ( 0.707 -0.285 -0.435) 0.878 3.957 ( -2.984 0.214 -1.376) 3.293 4.091 ( 1.414 -1.431 -1.379) 2.439 4.256 ( 0.968 2.029 -3.044) 3.784 4.316 ( 1.251 -4.507 -1.362) 4.871 4.490 ( -0.208 0.043 0.773) 0.802 4.594 ( -0.023 -2.653 2.029) 3.340 4.710 ( -2.480 -0.471 0.274) 2.539 4.755 ( -2.714 -0.633 -1.318) 3.083 4.812 ( -1.333 0.627 3.655) 3.941 4.864 ( 2.228 2.432 1.395) 3.581 4.918 ( -4.901 1.277 -0.878) 5.140 4.975 ( 0.819 -0.822 -2.302) 2.578 5.104 ( 2.193 0.636 -0.619) 2.366 5.248 ( 2.867 0.923 3.519) 4.632 5.302 ( -1.763 0.013 0.127) 1.767 5.400 ( 3.765 -2.518 1.839) 4.889 5.480 ( 0.473 4.637 -0.320) 4.672 5.596 ( 1.384 3.530 2.349) 4.461 5.708 ( -2.137 0.841 0.367) 2.325 5.816 ( -1.551 -0.812 3.022) 3.492 5.876 ( -1.181 0.500 -0.630) 1.429 5.951 ( 1.439 -1.351 -2.842) 3.460 6.145 ( -2.695 -1.677 0.221) 3.182 6.257 ( 1.375 -4.556 0.356) 4.772 6.283 ( -1.542 -4.163 1.036) 4.559 6.401 ( -1.107 -5.987 -2.426) 6.554 6.473 ( 1.601 -0.572 -0.530) 1.781 6.554 ( 0.932 1.510 -2.015) 2.685 6.628 ( -0.952 5.443 -1.941) 5.857 6.718 ( 3.011 -0.573 -3.125) 4.377 6.968 ( 0.752 7.276 -5.820) 9.348 7.161 ( -0.090 1.559 -0.684) 1.705 7.995 ( -0.453 0.516 0.467) 0.830 ======================= Grid point 97 (50/76) ======================= q-point: (-0.50 0.50 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.134 ( 1.860 -0.000 15.128) 15.242 1.250 ( -3.029 0.000 8.913) 9.413 1.579 ( -4.163 -0.000 0.210) 4.168 1.714 ( -7.588 0.000 13.525) 15.508 1.961 ( 4.472 -0.000 -7.938) 9.111 2.139 ( 1.131 -0.000 -4.223) 4.372 2.170 ( 4.811 0.000 -9.517) 10.664 2.409 ( 8.324 0.000 1.837) 8.525 2.435 ( 2.180 -0.000 0.001) 2.180 2.686 ( -0.633 -0.000 -0.698) 0.942 2.699 ( -2.907 -0.000 -0.497) 2.949 2.850 ( -4.423 -0.000 1.013) 4.538 2.951 ( 4.225 -0.000 -12.932) 13.604 3.158 ( -3.654 -0.000 -4.649) 5.914 3.224 ( -1.417 0.000 -1.684) 2.201 3.372 ( 0.891 -0.000 8.071) 8.120 3.394 ( 1.265 -0.000 -0.705) 1.448 3.418 ( -3.081 -0.000 1.577) 3.461 3.808 ( 0.398 -0.000 -2.577) 2.607 3.835 ( 3.386 0.000 2.633) 4.289 3.896 ( -1.979 0.000 -2.034) 2.838 4.051 ( -4.662 -0.000 -2.065) 5.098 4.135 ( -3.343 -0.000 1.186) 3.547 4.216 ( 2.642 -0.000 -2.174) 3.421 4.309 ( 2.532 -0.000 2.125) 3.305 4.324 ( 2.319 0.000 -4.714) 5.253 4.561 ( -1.128 -0.000 2.868) 3.081 4.602 ( -1.179 -0.000 -2.363) 2.641 4.776 ( -1.151 0.000 1.540) 1.923 4.860 ( 6.365 -0.000 -3.417) 7.224 4.877 ( -3.388 -0.000 -1.099) 3.562 4.934 ( -3.533 -0.000 4.266) 5.539 5.083 ( 4.969 0.000 2.557) 5.589 5.148 ( 1.413 -0.000 2.185) 2.602 5.197 ( 2.180 0.000 -2.283) 3.156 5.243 ( -0.912 -0.000 2.082) 2.273 5.341 ( -5.140 0.000 -1.385) 5.323 5.670 ( 0.205 -0.000 4.134) 4.140 5.710 ( 7.179 -0.000 -3.099) 7.819 5.712 ( 2.790 0.000 7.424) 7.931 5.818 ( -3.454 0.000 1.238) 3.669 5.858 ( -4.742 0.000 -1.644) 5.019 5.870 ( -0.514 -0.000 0.201) 0.552 6.068 ( -1.131 -0.000 -0.104) 1.135 6.171 ( -0.441 -0.000 2.050) 2.097 6.211 ( 0.680 0.000 2.096) 2.203 6.295 ( -6.261 -0.000 -9.263) 11.181 6.393 ( 1.786 -0.000 -1.142) 2.120 6.596 ( 2.621 -0.000 -1.608) 3.075 6.638 ( 4.081 0.000 -2.997) 5.063 6.804 ( -3.065 -0.000 0.652) 3.134 7.155 ( 1.946 -0.000 -10.076) 10.262 7.183 ( -0.317 0.000 0.434) 0.537 8.022 ( -0.489 -0.000 0.893) 1.018 ======================= Grid point 99 (51/76) ======================= q-point: (-0.33 0.50 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.145 ( 2.158 4.419 9.650) 10.830 1.299 ( -4.103 -8.878 8.864) 13.199 1.443 ( 1.646 8.645 10.728) 13.875 1.670 ( -8.055 -5.635 9.126) 13.413 2.028 ( 3.280 -1.143 -6.640) 7.494 2.101 ( 0.253 2.689 -9.903) 10.265 2.237 ( 1.137 -2.496 -10.803) 11.146 2.449 ( 5.212 3.985 3.322) 7.354 2.610 ( 5.883 -2.736 1.384) 6.634 2.646 ( -0.350 -0.102 -1.113) 1.172 2.690 ( 0.645 1.532 2.627) 3.109 2.809 ( -1.079 -3.848 -3.281) 5.171 2.960 ( -1.129 0.759 -8.674) 8.780 3.092 ( -3.271 -0.349 -4.438) 5.524 3.218 ( -1.110 -1.412 -1.533) 2.361 3.362 ( -0.005 2.356 4.016) 4.657 3.396 ( 0.620 1.080 0.637) 1.398 3.427 ( 1.930 0.444 4.565) 4.976 3.750 ( -1.999 4.455 -0.050) 4.883 3.859 ( -0.292 -2.018 -3.069) 3.684 3.907 ( 0.726 -0.098 0.105) 0.740 3.957 ( -5.390 -0.750 -1.330) 5.602 4.080 ( -2.463 0.085 -0.634) 2.545 4.270 ( 3.924 1.404 -2.207) 4.716 4.339 ( 2.869 2.385 -3.679) 5.240 4.400 ( 3.420 -4.152 1.639) 5.623 4.558 ( -0.355 -0.421 1.288) 1.401 4.619 ( 0.167 -4.424 -0.061) 4.427 4.751 ( -2.682 0.702 1.226) 3.031 4.840 ( -2.508 -0.616 -0.860) 2.722 4.875 ( -1.092 0.365 3.807) 3.977 4.935 ( -1.245 -1.180 -2.860) 3.335 5.044 ( -1.614 6.344 0.078) 6.546 5.152 ( 3.253 1.582 -0.044) 3.618 5.236 ( -3.660 -5.515 -0.249) 6.624 5.265 ( 1.432 1.025 2.412) 2.987 5.329 ( 3.044 -1.728 1.306) 3.736 5.656 ( -0.725 4.959 2.889) 5.785 5.686 ( 2.678 4.915 3.939) 6.844 5.743 ( -4.533 1.391 0.631) 4.783 5.804 ( 2.132 0.281 0.053) 2.151 5.855 ( 0.125 -1.239 -0.786) 1.472 5.920 ( 5.889 -3.028 -0.748) 6.664 6.061 ( -2.406 -3.615 0.432) 4.364 6.169 ( -1.612 -1.110 0.472) 2.013 6.197 ( -2.415 -2.183 1.789) 3.715 6.242 ( -2.109 -4.042 -6.281) 7.762 6.442 ( 3.013 -0.968 -0.274) 3.177 6.616 ( 1.478 2.393 -1.767) 3.322 6.687 ( 1.291 -1.315 -1.893) 2.642 6.752 ( -0.702 2.684 -2.652) 3.838 7.121 ( -0.737 3.789 -7.062) 8.048 7.182 ( -0.808 -0.230 -0.974) 1.286 8.008 ( -0.914 0.328 0.873) 1.305 ======================= Grid point 100 (52/76) ======================= q-point: (-0.17 0.50 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.149 ( 2.895 4.511 8.446) 10.003 1.252 ( -2.929 -0.839 8.360) 8.898 1.491 ( -4.328 -4.394 15.856) 17.014 1.642 ( 1.187 -1.544 8.114) 8.345 2.034 ( 0.918 3.280 -7.183) 7.950 2.108 ( 4.072 1.484 -12.216) 12.962 2.252 ( -2.096 -3.835 -9.856) 10.781 2.467 ( 2.510 5.455 5.961) 8.461 2.585 ( 0.003 1.539 -5.595) 5.802 2.655 ( -1.046 1.541 -2.640) 3.230 2.751 ( 0.573 -5.377 -1.515) 5.616 2.891 ( -3.365 -0.790 -3.201) 4.711 2.934 ( 5.936 -1.850 -0.251) 6.223 3.071 ( 0.689 -1.535 -1.282) 2.115 3.195 ( -3.365 -0.318 1.282) 3.615 3.338 ( 0.296 1.775 2.555) 3.125 3.403 ( 2.172 1.094 0.925) 2.602 3.430 ( -0.727 1.628 3.116) 3.590 3.665 ( -1.779 3.656 -0.745) 4.133 3.891 ( 1.906 -1.399 -3.060) 3.867 3.897 ( -3.025 -2.788 1.076) 4.253 3.920 ( -0.549 0.221 -2.803) 2.865 4.084 ( 1.333 -2.600 -2.544) 3.874 4.288 ( 2.016 1.858 -2.072) 3.436 4.363 ( 4.241 2.339 -2.431) 5.419 4.492 ( 2.227 -2.023 0.775) 3.107 4.568 ( -0.304 -0.875 1.005) 1.367 4.658 ( -4.634 1.251 0.362) 4.814 4.700 ( -0.393 -3.565 -0.792) 3.673 4.763 ( -5.267 0.876 -0.506) 5.363 4.859 ( -2.147 1.312 1.881) 3.142 4.907 ( 1.252 -1.763 3.288) 3.935 5.013 ( 0.869 1.760 -1.333) 2.372 5.161 ( 1.195 3.495 0.734) 3.766 5.213 ( -4.379 -3.541 -1.404) 5.804 5.282 ( 0.359 -1.294 2.240) 2.612 5.427 ( 3.297 -2.676 2.509) 4.932 5.514 ( -5.060 5.426 1.346) 7.541 5.691 ( 1.765 2.853 3.491) 4.841 5.709 ( 1.775 0.738 0.906) 2.125 5.848 ( 5.251 2.747 0.475) 5.945 5.858 ( -0.318 -0.777 -0.888) 1.222 5.989 ( 0.560 1.737 -3.489) 3.937 6.064 ( -1.342 -2.220 -0.743) 2.699 6.212 ( -0.036 -4.353 2.808) 5.181 6.222 ( 1.267 -4.760 0.392) 4.941 6.292 ( -0.957 -6.524 -3.322) 7.384 6.483 ( 0.165 0.357 1.468) 1.520 6.589 ( 0.765 1.697 -2.803) 3.365 6.680 ( -0.903 4.522 -3.012) 5.508 6.739 ( 1.746 -1.959 -3.818) 4.633 7.030 ( -2.389 4.704 -5.514) 7.631 7.163 ( -0.941 0.235 0.090) 0.974 7.992 ( -0.579 0.189 0.566) 0.831 ======================= Grid point 105 (53/76) ======================= q-point: (-0.33 -0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.146 ( -7.392 -0.000 7.704) 10.677 1.206 ( -2.980 -0.000 5.913) 6.622 1.502 ( -4.060 -0.000 17.832) 18.289 1.629 ( 9.217 0.000 6.720) 11.407 2.076 ( 2.003 0.000 -3.623) 4.140 2.102 ( 2.401 0.000 -10.288) 10.564 2.213 ( -1.156 -0.000 -13.008) 13.059 2.537 ( 2.115 0.000 6.628) 6.957 2.611 ( -0.517 -0.000 -4.988) 5.014 2.659 ( 1.586 0.000 -4.351) 4.631 2.676 ( -4.005 -0.000 -2.732) 4.848 2.892 ( 11.447 0.000 3.733) 12.041 2.906 ( -4.285 -0.000 -8.082) 9.148 3.053 ( -0.385 -0.000 0.412) 0.564 3.187 ( -1.681 -0.000 -2.444) 2.966 3.375 ( -1.139 -0.000 1.974) 2.279 3.409 ( 0.752 0.000 3.898) 3.969 3.490 ( 2.732 0.000 2.309) 3.577 3.735 ( -3.884 -0.000 2.281) 4.504 3.823 ( -2.167 -0.000 -1.036) 2.402 3.864 ( -1.049 -0.000 -1.544) 1.866 3.929 ( 0.857 0.000 -2.860) 2.986 4.044 ( -1.268 -0.000 -3.249) 3.488 4.353 ( 3.486 0.000 -2.974) 4.582 4.409 ( 4.524 0.000 -2.327) 5.087 4.436 ( 4.019 0.000 0.570) 4.059 4.558 ( 0.600 0.000 2.534) 2.604 4.591 ( 0.785 0.000 -0.073) 0.788 4.709 ( -6.230 -0.000 0.948) 6.302 4.795 ( -1.777 -0.000 0.140) 1.783 4.857 ( -0.695 -0.000 6.038) 6.078 4.869 ( -3.036 -0.000 -4.252) 5.225 5.081 ( -1.845 -0.000 2.705) 3.274 5.119 ( -3.103 -0.000 -4.871) 5.775 5.242 ( 3.843 0.000 4.943) 6.261 5.277 ( -1.462 -0.000 -0.831) 1.681 5.344 ( 2.018 0.000 1.915) 2.782 5.586 ( -9.266 -0.000 1.528) 9.391 5.713 ( 0.886 0.000 0.593) 1.066 5.790 ( 3.608 0.000 4.998) 6.164 5.860 ( 1.717 0.000 1.058) 2.016 5.913 ( 0.685 0.000 -3.236) 3.308 5.969 ( 6.792 0.000 0.522) 6.812 6.058 ( 5.747 0.000 -1.619) 5.971 6.076 ( -4.762 -0.000 -2.337) 5.304 6.167 ( -2.241 -0.000 -1.537) 2.717 6.191 ( 0.767 0.000 1.203) 1.427 6.478 ( 2.004 0.000 1.011) 2.244 6.653 ( -1.677 -0.000 -1.722) 2.403 6.665 ( 1.148 0.000 -1.759) 2.101 6.765 ( -0.332 -0.000 -5.057) 5.068 7.100 ( -3.949 -0.000 -6.753) 7.823 7.162 ( -1.260 -0.000 0.927) 1.565 7.995 ( -0.932 -0.000 0.710) 1.172 ======================= Grid point 106 (54/76) ======================= q-point: (-0.17 -0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.042 ( -10.661 -5.877 8.866) 15.060 1.143 ( -7.078 -3.793 8.389) 11.613 1.486 ( 0.475 2.394 18.920) 19.076 1.789 ( 10.348 3.098 5.973) 12.344 2.063 ( -0.317 0.796 -7.643) 7.691 2.163 ( -3.064 -0.281 -13.158) 13.513 2.185 ( 6.059 -0.679 -5.730) 8.368 2.529 ( -1.023 1.867 6.003) 6.369 2.600 ( -0.552 1.266 -7.779) 7.901 2.660 ( -0.043 -1.380 -0.095) 1.384 2.674 ( 0.239 -2.463 -5.732) 6.243 2.825 ( -2.311 1.279 -7.261) 7.726 3.034 ( 4.237 0.337 3.615) 5.579 3.110 ( 5.341 0.264 0.132) 5.349 3.154 ( -0.550 -0.711 0.535) 1.046 3.343 ( -2.039 0.707 1.023) 2.388 3.408 ( -2.013 0.074 5.941) 6.273 3.495 ( 2.081 3.118 -0.904) 3.856 3.678 ( -1.625 2.142 0.525) 2.740 3.801 ( -2.550 -3.437 -0.755) 4.346 3.884 ( 0.904 0.010 -1.103) 1.426 3.932 ( 0.488 0.328 -4.157) 4.199 4.066 ( 2.222 -3.688 -3.592) 5.608 4.359 ( 1.247 3.736 -2.275) 4.548 4.467 ( 4.304 2.432 -1.997) 5.332 4.512 ( 3.271 -1.795 -0.415) 3.755 4.554 ( -5.525 -0.904 -0.832) 5.660 4.582 ( -1.658 1.945 2.667) 3.694 4.651 ( 1.547 -4.020 0.579) 4.346 4.741 ( -1.014 3.648 0.092) 3.788 4.856 ( 0.757 -0.173 1.674) 1.845 4.906 ( 2.476 -2.898 2.972) 4.833 5.011 ( -3.592 1.469 0.578) 3.924 5.082 ( -5.523 -2.837 0.229) 6.213 5.227 ( -0.820 2.667 -2.066) 3.472 5.277 ( 1.596 1.148 3.964) 4.424 5.424 ( 1.679 -4.330 1.458) 4.868 5.448 ( -6.417 -0.297 1.267) 6.548 5.730 ( 1.002 0.568 -0.002) 1.152 5.798 ( 0.993 6.847 2.734) 7.439 5.848 ( 0.309 -0.579 0.563) 0.865 5.921 ( -1.264 -1.007 -3.639) 3.982 6.022 ( -0.954 -0.049 0.027) 0.956 6.055 ( 3.330 0.280 -3.087) 4.549 6.166 ( 3.301 -3.496 4.511) 6.593 6.209 ( 2.807 -4.107 -2.639) 5.631 6.244 ( 4.735 -1.233 0.250) 4.899 6.496 ( 0.207 0.913 1.597) 1.851 6.611 ( -0.369 1.522 -3.065) 3.442 6.692 ( -0.970 -0.879 -1.964) 2.360 6.719 ( -1.888 0.526 -5.013) 5.383 7.000 ( -5.628 1.861 -4.204) 7.267 7.141 ( -1.674 -0.551 0.797) 1.934 7.985 ( -0.380 -0.088 0.330) 0.511 ======================= Grid point 112 (55/76) ======================= q-point: (-0.17 -0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.824 ( -10.833 -0.000 10.424) 15.034 0.994 ( -8.825 -0.000 15.010) 17.412 1.500 ( -3.986 -0.000 22.928) 23.272 1.955 ( 4.042 0.000 -4.751) 6.238 2.068 ( 3.418 0.000 0.810) 3.513 2.096 ( -3.336 -0.000 -15.259) 15.620 2.263 ( 4.331 0.000 -1.805) 4.692 2.554 ( 1.431 0.000 4.716) 4.929 2.591 ( 0.382 0.000 -9.041) 9.049 2.619 ( -1.750 -0.000 -1.290) 2.175 2.675 ( 1.497 0.000 -2.355) 2.791 2.848 ( 3.345 0.000 -8.532) 9.165 3.094 ( 3.326 0.000 6.835) 7.601 3.114 ( -1.522 -0.000 -0.979) 1.810 3.252 ( 8.292 0.000 -1.074) 8.362 3.305 ( -2.543 -0.000 0.584) 2.609 3.357 ( -4.976 -0.000 4.826) 6.932 3.539 ( 1.847 0.000 -2.522) 3.126 3.664 ( -2.079 -0.000 -2.334) 3.126 3.746 ( -1.531 -0.000 -1.254) 1.979 3.900 ( -0.980 -0.000 1.674) 1.940 3.925 ( -0.872 -0.000 -5.137) 5.210 4.072 ( 3.329 0.000 -4.846) 5.879 4.397 ( -0.083 -0.000 -2.501) 2.503 4.405 ( -7.702 -0.000 -0.750) 7.738 4.547 ( 3.154 0.000 -1.674) 3.570 4.557 ( 3.587 0.000 0.414) 3.611 4.635 ( 2.602 0.000 4.108) 4.863 4.667 ( 3.922 0.000 0.589) 3.966 4.768 ( -0.593 -0.000 1.476) 1.590 4.871 ( 1.247 0.000 -2.271) 2.591 4.937 ( 0.670 0.000 0.349) 0.755 4.962 ( -3.921 -0.000 3.898) 5.529 4.986 ( 0.790 0.000 2.976) 3.079 5.208 ( -1.380 -0.000 -3.748) 3.994 5.338 ( -5.190 -0.000 1.050) 5.295 5.371 ( 3.735 0.000 7.118) 8.039 5.397 ( 0.707 0.000 -0.834) 1.093 5.754 ( 1.199 0.000 -0.746) 1.412 5.786 ( -10.656 -0.000 -6.955) 12.725 5.835 ( -3.313 -0.000 0.412) 3.338 5.893 ( 1.480 0.000 0.855) 1.709 5.952 ( 0.733 0.000 1.006) 1.245 6.164 ( 0.234 0.000 -1.037) 1.064 6.192 ( 8.548 0.000 6.005) 10.447 6.257 ( 4.541 0.000 -0.457) 4.564 6.347 ( 6.599 0.000 -0.388) 6.610 6.517 ( 0.965 0.000 0.038) 0.966 6.609 ( -1.087 -0.000 -4.033) 4.177 6.646 ( -1.743 -0.000 -0.922) 1.972 6.666 ( -4.744 -0.000 -3.996) 6.203 6.907 ( -6.592 -0.000 -1.950) 6.874 7.103 ( -2.084 -0.000 0.714) 2.203 7.981 ( 0.004 0.000 -0.020) 0.020 ======================= Grid point 113 (56/76) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.916 ( 0.771 0.000 7.779) 7.817 1.170 ( -1.982 -0.000 18.726) 18.830 1.621 ( -0.105 -0.000 -17.860) 17.860 1.715 ( -0.698 -0.000 -6.297) 6.335 2.030 ( 0.370 0.000 21.502) 21.505 2.215 ( -1.725 -0.000 -1.485) 2.276 2.281 ( -0.422 -0.000 2.809) 2.840 2.527 ( -5.110 -0.000 4.051) 6.521 2.568 ( 0.561 0.000 -1.582) 1.678 2.663 ( 0.817 0.000 -2.989) 3.099 2.693 ( 1.308 0.000 -2.258) 2.609 2.794 ( 4.881 0.000 -11.019) 12.052 3.114 ( 0.693 0.000 1.900) 2.022 3.225 ( -4.477 -0.000 3.480) 5.671 3.259 ( -1.766 -0.000 3.011) 3.490 3.335 ( 3.715 0.000 -0.115) 3.717 3.376 ( 0.619 0.000 -8.800) 8.821 3.394 ( -1.288 -0.000 -0.195) 1.303 3.575 ( -0.356 -0.000 0.605) 0.702 3.693 ( 0.384 0.000 -0.598) 0.711 3.821 ( 0.989 0.000 -0.866) 1.314 3.848 ( 0.715 0.000 -1.941) 2.069 4.122 ( 1.356 0.000 -1.080) 1.734 4.281 ( 0.014 0.000 0.308) 0.308 4.285 ( -1.386 -0.000 -1.838) 2.302 4.591 ( -2.209 -0.000 1.355) 2.592 4.667 ( 0.235 0.000 -0.901) 0.931 4.708 ( 0.654 0.000 0.255) 0.702 4.782 ( 0.474 0.000 3.577) 3.609 4.845 ( 1.895 0.000 6.026) 6.317 4.856 ( -1.208 -0.000 -2.698) 2.956 4.918 ( 0.177 0.000 1.130) 1.144 4.962 ( 3.703 0.000 -1.107) 3.865 4.991 ( -3.115 -0.000 -7.109) 7.761 5.273 ( 0.427 0.000 0.099) 0.438 5.277 ( -0.161 -0.000 0.226) 0.277 5.342 ( -0.348 -0.000 -0.321) 0.473 5.374 ( 0.007 0.000 -0.809) 0.809 5.651 ( 1.043 0.000 6.203) 6.290 5.749 ( -2.026 -0.000 0.769) 2.167 5.774 ( 0.474 0.000 0.152) 0.498 5.966 ( 0.282 0.000 -2.998) 3.012 5.986 ( -0.601 -0.000 1.440) 1.561 6.143 ( -0.353 -0.000 -0.390) 0.526 6.258 ( 1.514 0.000 -2.716) 3.110 6.425 ( -0.365 -0.000 -1.137) 1.194 6.448 ( -1.509 -0.000 -0.977) 1.798 6.457 ( 0.117 0.000 0.185) 0.219 6.554 ( 1.097 0.000 1.363) 1.750 6.597 ( 0.341 0.000 -0.050) 0.345 6.598 ( -0.996 -0.000 0.435) 1.086 6.776 ( 0.274 0.000 -0.093) 0.289 7.076 ( 0.589 0.000 -0.240) 0.636 7.980 ( 0.058 0.000 -0.113) 0.127 ======================= Grid point 114 (57/76) ======================= q-point: ( 0.17 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.032 ( 4.001 -8.877 5.802) 11.334 1.218 ( 3.275 -2.177 20.147) 20.527 1.621 ( 1.560 -1.239 -16.612) 16.731 1.720 ( 1.850 -0.955 -4.671) 5.114 2.068 ( -1.919 0.633 16.390) 16.514 2.156 ( -4.039 3.565 3.471) 6.409 2.225 ( -1.086 0.695 3.686) 3.905 2.455 ( -5.298 -0.834 -0.766) 5.418 2.496 ( -3.974 4.463 -3.510) 6.931 2.648 ( -3.348 -1.448 -0.214) 3.654 2.708 ( 0.849 -0.238 -3.708) 3.812 2.859 ( 2.813 -2.057 -10.332) 10.904 3.068 ( -1.191 6.821 0.012) 6.924 3.172 ( 3.469 5.125 4.652) 7.742 3.269 ( -0.165 -3.207 3.345) 4.636 3.324 ( -4.864 -0.666 1.809) 5.232 3.388 ( 2.084 -1.250 -1.941) 3.110 3.428 ( 1.210 -3.499 -5.264) 6.436 3.534 ( -1.396 3.866 0.868) 4.201 3.731 ( 2.903 -2.019 -1.568) 3.868 3.874 ( 1.430 -1.207 -2.291) 2.958 3.910 ( 5.075 -1.635 -1.083) 5.441 4.127 ( 0.051 -0.003 -2.475) 2.476 4.201 ( 1.793 5.113 -0.029) 5.418 4.392 ( 0.905 -6.896 0.670) 6.987 4.498 ( -5.093 3.641 2.801) 6.859 4.647 ( -2.336 2.205 0.178) 3.217 4.695 ( -0.338 -0.520 -1.471) 1.597 4.792 ( 0.042 -0.127 1.309) 1.316 4.810 ( -3.391 0.967 -1.528) 3.843 4.884 ( 1.352 2.251 0.063) 2.626 4.904 ( -2.051 0.661 -0.567) 2.228 4.928 ( 0.882 -2.080 1.788) 2.881 5.085 ( 4.292 -2.815 -2.153) 5.566 5.194 ( -3.229 -0.915 -1.054) 3.518 5.313 ( 1.612 -1.234 0.727) 2.156 5.380 ( 1.379 -0.126 -1.766) 2.244 5.470 ( 8.670 -1.471 1.019) 8.853 5.613 ( -1.636 3.275 2.738) 4.571 5.727 ( -2.363 -0.721 2.231) 3.329 5.814 ( 1.053 -3.356 1.063) 3.675 5.923 ( -3.029 1.263 0.423) 3.309 5.958 ( -1.347 2.204 0.026) 2.583 6.143 ( -1.523 -1.172 -0.276) 1.941 6.287 ( 1.912 -1.380 -4.329) 4.929 6.376 ( -1.505 3.275 0.032) 3.604 6.446 ( -2.957 -1.387 0.115) 3.268 6.450 ( -1.400 -0.175 0.777) 1.610 6.532 ( -0.394 2.962 -0.363) 3.010 6.583 ( 1.137 1.202 -0.292) 1.680 6.620 ( 0.629 -3.185 -0.746) 3.331 6.819 ( 3.976 -0.290 -0.368) 4.003 7.110 ( 1.866 -1.318 -0.604) 2.363 7.984 ( 0.113 -0.369 -0.103) 0.400 ======================= Grid point 115 (58/76) ======================= q-point: ( 0.33 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.241 ( 4.484 -9.663 5.675) 12.070 1.349 ( 4.736 -2.598 17.798) 18.599 1.663 ( 2.756 -2.110 -15.608) 15.990 1.785 ( 3.243 -2.181 -5.972) 7.137 1.962 ( -4.205 5.613 12.591) 14.412 1.998 ( -6.820 4.496 9.749) 12.719 2.239 ( -1.402 3.935 -4.130) 5.874 2.383 ( -3.411 -0.704 -9.850) 10.448 2.408 ( -1.206 -3.220 3.149) 4.662 2.601 ( -3.979 -0.937 0.077) 4.089 2.725 ( 0.182 -1.792 -3.093) 3.579 2.878 ( -2.292 2.196 -5.926) 6.723 2.992 ( 4.351 3.348 -0.867) 5.558 3.176 ( 1.046 3.218 1.734) 3.802 3.279 ( -0.858 -0.640 6.319) 6.409 3.329 ( 2.149 -1.637 1.484) 3.082 3.433 ( -0.114 1.350 -2.325) 2.691 3.456 ( 1.443 0.658 0.830) 1.790 3.487 ( -0.583 -3.462 -1.095) 3.678 3.821 ( 3.902 -2.786 -2.413) 5.367 3.889 ( -0.121 1.463 -2.751) 3.118 3.939 ( -0.767 0.797 -1.411) 1.793 4.117 ( -1.124 1.770 -0.469) 2.148 4.227 ( 4.602 -0.992 -0.177) 4.711 4.378 ( -1.889 3.091 1.252) 3.833 4.491 ( 2.286 -2.321 1.156) 3.457 4.579 ( -5.410 -1.874 0.895) 5.795 4.654 ( -1.995 2.629 -0.815) 3.399 4.735 ( -1.483 3.232 -1.607) 3.902 4.762 ( -3.729 0.689 -2.766) 4.694 4.890 ( 1.638 -3.173 0.622) 3.625 4.899 ( 0.739 0.644 0.502) 1.101 4.998 ( 1.846 -1.299 3.022) 3.772 5.118 ( 0.561 -0.377 -0.298) 0.739 5.222 ( 0.463 -1.978 -2.320) 3.084 5.328 ( 0.421 1.131 -0.235) 1.229 5.411 ( 1.368 -0.343 -1.353) 1.954 5.549 ( -1.506 1.407 2.749) 3.436 5.636 ( 6.769 -3.175 1.746) 7.677 5.719 ( 0.342 -0.622 1.227) 1.418 5.865 ( -0.761 -1.677 0.468) 1.900 5.880 ( 0.543 -0.087 2.079) 2.150 5.902 ( -1.668 1.727 0.196) 2.409 6.113 ( -2.010 0.700 0.384) 2.162 6.283 ( -4.676 1.778 -1.307) 5.171 6.343 ( 1.555 -1.261 -3.464) 4.001 6.388 ( -1.678 1.647 1.251) 2.663 6.427 ( -4.096 -1.950 0.303) 4.547 6.503 ( 2.556 3.364 -1.872) 4.621 6.591 ( 0.930 0.475 -0.410) 1.122 6.686 ( 2.098 -2.318 -2.087) 3.759 6.884 ( 2.479 -0.920 -0.521) 2.695 7.149 ( 1.093 -0.649 -0.266) 1.299 7.991 ( 0.106 -0.307 0.017) 0.326 ======================= Grid point 116 (59/76) ======================= q-point: (-0.50 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.367 ( -0.921 0.957 6.068) 6.211 1.417 ( -0.158 1.816 13.826) 13.946 1.705 ( 1.312 -1.938 -11.534) 11.769 1.797 ( -0.290 -0.409 -4.690) 4.717 1.906 ( -1.186 -0.094 17.846) 17.886 1.976 ( 3.699 -4.428 3.819) 6.919 2.113 ( -1.263 5.470 -8.458) 10.152 2.338 ( -0.996 -0.881 -13.498) 13.563 2.502 ( 2.016 -5.291 0.663) 5.701 2.558 ( -1.575 -0.004 -1.022) 1.878 2.755 ( -0.837 -3.312 -0.274) 3.427 2.780 ( -0.500 5.934 -2.289) 6.379 3.027 ( -0.628 1.263 0.210) 1.426 3.139 ( -0.006 -0.244 1.001) 1.030 3.296 ( 1.137 0.502 6.363) 6.483 3.354 ( 0.137 1.109 0.349) 1.171 3.415 ( 2.669 1.538 -3.302) 4.516 3.500 ( 0.193 -0.561 3.338) 3.390 3.523 ( -1.149 -4.442 -2.457) 5.204 3.830 ( -2.052 0.654 -2.004) 2.942 3.881 ( -0.183 1.776 -1.765) 2.510 3.926 ( 0.564 0.754 0.041) 0.943 4.081 ( 1.441 0.179 -2.079) 2.536 4.285 ( -0.846 -0.405 0.467) 1.048 4.367 ( 2.069 -0.799 -1.077) 2.466 4.524 ( -0.698 -0.439 0.060) 0.827 4.549 ( -1.580 -2.284 0.892) 2.917 4.610 ( 1.749 1.753 2.324) 3.396 4.682 ( -0.422 2.201 -1.954) 2.974 4.709 ( -1.342 -0.307 -1.143) 1.789 4.899 ( 0.162 0.517 0.361) 0.651 4.953 ( -0.032 -2.336 0.439) 2.378 5.005 ( 0.564 1.688 0.301) 1.805 5.155 ( 0.209 -2.657 1.693) 3.157 5.195 ( -2.002 2.768 0.105) 3.418 5.316 ( 0.001 0.908 -0.469) 1.022 5.415 ( -1.295 -0.591 0.235) 1.443 5.541 ( 0.548 -0.056 1.978) 2.053 5.728 ( 0.389 -0.152 0.716) 0.829 5.746 ( 0.858 -0.332 0.554) 1.074 5.871 ( 0.439 0.076 0.746) 0.869 5.896 ( 1.988 -1.031 -1.176) 2.529 5.897 ( -0.001 -0.901 -1.944) 2.143 6.091 ( 0.872 0.946 3.208) 3.456 6.202 ( -1.227 0.329 -3.463) 3.689 6.335 ( -0.246 3.436 1.400) 3.718 6.360 ( 0.265 0.809 2.954) 3.075 6.424 ( -3.023 -5.974 -2.724) 7.228 6.504 ( 2.078 2.056 -2.973) 4.170 6.595 ( -0.249 -0.272 -0.341) 0.502 6.721 ( 1.204 0.861 -2.726) 3.102 6.908 ( -0.988 -0.727 -0.146) 1.235 7.160 ( 0.029 0.267 0.071) 0.278 7.994 ( 0.053 0.126 0.116) 0.179 ======================= Grid point 117 (60/76) ======================= q-point: (-0.33 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.210 ( -5.235 11.249 7.120) 14.305 1.344 ( -5.287 3.434 14.950) 16.225 1.714 ( -1.000 0.127 -15.244) 15.277 1.797 ( -2.622 -0.945 -5.115) 5.825 1.980 ( 4.170 -1.337 16.107) 16.691 2.060 ( 3.060 -3.706 2.068) 5.232 2.158 ( 4.347 -4.488 -3.122) 6.984 2.356 ( 2.240 -2.895 -9.311) 10.005 2.545 ( 2.646 0.122 -7.953) 8.383 2.601 ( 2.449 -1.749 0.286) 3.023 2.720 ( 1.597 3.639 -2.188) 4.536 2.753 ( -2.580 1.191 5.950) 6.594 2.987 ( -2.415 -3.736 -0.834) 4.526 3.183 ( 1.867 -2.121 1.111) 3.036 3.312 ( 0.390 0.007 4.419) 4.436 3.336 ( 0.367 2.171 1.453) 2.638 3.432 ( 0.056 0.049 -5.324) 5.325 3.457 ( -3.390 1.777 0.944) 3.942 3.541 ( -1.325 -2.187 -4.442) 5.125 3.794 ( -3.229 3.228 0.422) 4.585 3.848 ( 0.957 -2.171 0.518) 2.428 3.918 ( 0.830 1.960 0.021) 2.129 4.121 ( 1.038 1.615 -0.356) 1.953 4.242 ( -4.406 -2.472 -1.808) 5.366 4.420 ( 2.280 -2.913 -2.791) 4.634 4.502 ( -1.426 1.584 0.190) 2.139 4.591 ( 4.593 -0.028 1.012) 4.703 4.648 ( 1.653 -0.278 -0.424) 1.729 4.680 ( 3.537 0.253 1.939) 4.041 4.729 ( 0.654 -3.387 1.317) 3.693 4.880 ( -1.768 1.687 -0.642) 2.527 4.925 ( -1.436 1.026 -0.352) 1.800 5.032 ( 1.933 -1.008 0.216) 2.191 5.117 ( -2.787 2.911 1.473) 4.291 5.163 ( -1.283 0.837 1.641) 2.245 5.318 ( 0.640 -1.104 0.622) 1.420 5.384 ( -2.918 0.416 1.220) 3.190 5.555 ( 1.498 0.679 1.950) 2.551 5.663 ( -6.808 1.497 -0.723) 7.008 5.748 ( 0.463 0.115 -1.491) 1.565 5.868 ( -0.389 2.132 -1.298) 2.526 5.897 ( 1.149 -0.403 -0.018) 1.218 5.955 ( 1.680 -1.422 -3.442) 4.086 6.105 ( 1.304 -0.625 2.047) 2.506 6.261 ( 4.958 1.880 -0.489) 5.325 6.293 ( 1.369 -0.923 0.735) 1.807 6.391 ( 2.848 -0.693 4.094) 5.035 6.449 ( -2.306 -4.675 -2.206) 5.660 6.502 ( 0.430 0.906 -3.257) 3.408 6.589 ( -1.327 -0.800 -0.319) 1.582 6.695 ( -0.146 3.575 -2.656) 4.455 6.874 ( -3.915 -0.421 0.445) 3.963 7.142 ( -1.050 1.269 0.387) 1.692 7.990 ( -0.005 0.502 0.112) 0.515 ======================= Grid point 118 (61/76) ======================= q-point: (-0.17 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.998 ( -3.488 9.440 8.341) 13.071 1.230 ( -5.587 2.192 16.704) 17.749 1.661 ( -1.381 0.956 -18.067) 18.145 1.746 ( -2.554 -0.188 -5.976) 6.501 2.030 ( 0.790 2.750 19.036) 19.250 2.201 ( 3.729 -4.972 0.702) 6.255 2.225 ( -0.392 -2.602 -1.229) 2.904 2.475 ( 4.608 -5.631 -2.551) 7.710 2.607 ( -1.874 1.439 1.900) 3.032 2.614 ( 5.547 0.122 -9.131) 10.685 2.685 ( -0.549 1.673 2.154) 2.781 2.743 ( 4.142 1.760 -3.687) 5.817 3.052 ( 0.091 -6.822 0.667) 6.855 3.243 ( -1.463 -5.113 1.134) 5.438 3.297 ( 0.260 1.935 0.325) 1.980 3.335 ( -4.338 1.011 3.290) 5.537 3.357 ( 3.282 2.841 -0.452) 4.365 3.421 ( -0.031 2.073 -8.150) 8.410 3.558 ( -0.449 -2.675 -0.759) 2.817 3.716 ( -1.614 2.024 -0.261) 2.602 3.858 ( -0.228 1.305 -0.791) 1.543 3.887 ( -3.924 1.522 1.002) 4.327 4.091 ( 1.124 0.565 0.696) 1.437 4.233 ( -3.169 -5.015 -2.651) 6.497 4.405 ( -0.972 7.075 -0.792) 7.185 4.544 ( 3.176 -4.636 -1.403) 5.792 4.656 ( 4.082 0.611 -0.121) 4.130 4.671 ( 0.326 -0.073 0.390) 0.514 4.758 ( 2.937 -0.934 2.791) 4.158 4.796 ( 0.547 -3.851 2.520) 4.634 4.839 ( 0.587 -0.719 0.534) 1.071 4.901 ( -0.804 0.976 -0.893) 1.548 5.024 ( -2.582 4.224 3.383) 5.996 5.042 ( -1.634 0.853 -5.802) 6.088 5.175 ( 5.161 -0.201 1.023) 5.266 5.313 ( -1.636 2.775 0.724) 3.302 5.358 ( -1.045 -2.791 0.407) 3.008 5.498 ( -10.020 1.411 -1.779) 10.274 5.591 ( 2.510 -0.879 4.644) 5.351 5.760 ( 1.449 0.544 -1.212) 1.966 5.814 ( -1.939 2.888 0.537) 3.520 5.929 ( 1.905 -1.285 -1.299) 2.639 5.985 ( 0.602 -0.411 0.108) 0.736 6.142 ( 1.245 -0.270 -0.377) 1.329 6.243 ( 0.658 1.142 -0.770) 1.526 6.399 ( 1.994 -2.466 -1.236) 3.403 6.451 ( 2.664 0.362 0.921) 2.842 6.478 ( 0.512 0.749 -1.791) 2.007 6.498 ( 0.906 -2.765 0.817) 3.022 6.580 ( -1.218 -1.814 -0.127) 2.189 6.634 ( -0.466 3.668 -1.575) 4.019 6.811 ( -4.143 -0.470 0.480) 4.197 7.099 ( -1.390 1.794 0.490) 2.322 7.983 ( -0.007 0.438 0.004) 0.438 ======================= Grid point 120 (62/76) ======================= q-point: ( 0.17 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.070 ( 7.002 0.000 4.399) 8.269 1.312 ( 6.506 0.000 20.602) 21.605 1.635 ( 3.461 0.000 -16.978) 17.327 1.734 ( 1.325 0.000 -3.879) 4.099 2.083 ( -7.704 -0.000 3.422) 8.430 2.117 ( 1.365 0.000 18.173) 18.224 2.168 ( -4.205 -0.000 6.312) 7.585 2.363 ( -3.682 -0.000 -6.979) 7.891 2.438 ( -6.731 -0.000 -6.304) 9.222 2.569 ( -3.979 -0.000 1.423) 4.226 2.720 ( 0.956 0.000 -3.414) 3.545 2.853 ( 0.263 0.000 -8.612) 8.616 3.146 ( 2.192 0.000 -0.296) 2.212 3.188 ( -6.285 -0.000 2.002) 6.596 3.231 ( -1.653 -0.000 0.177) 1.662 3.301 ( 6.758 0.000 7.817) 10.333 3.418 ( 2.491 0.000 -4.461) 5.109 3.441 ( 2.536 0.000 0.389) 2.565 3.531 ( -2.658 -0.000 0.039) 2.659 3.759 ( 3.036 0.000 -2.642) 4.025 3.899 ( 2.329 0.000 -3.360) 4.088 3.991 ( 3.231 0.000 -0.027) 3.231 4.105 ( -1.422 -0.000 -4.404) 4.628 4.250 ( -0.809 -0.000 2.046) 2.201 4.388 ( 1.584 0.000 0.477) 1.654 4.451 ( 1.298 0.000 2.207) 2.560 4.607 ( -5.838 -0.000 -0.217) 5.842 4.693 ( -1.895 -0.000 -2.718) 3.313 4.721 ( -4.112 -0.000 0.922) 4.214 4.790 ( -1.300 -0.000 -1.041) 1.665 4.861 ( 0.496 0.000 -0.420) 0.650 4.934 ( 0.196 0.000 -1.737) 1.748 4.964 ( 3.927 0.000 6.100) 7.255 5.133 ( 3.227 0.000 -2.106) 3.854 5.135 ( -2.537 -0.000 -2.032) 3.251 5.348 ( 2.569 0.000 1.242) 2.853 5.419 ( 4.180 0.000 -2.044) 4.653 5.575 ( 0.381 0.000 0.858) 0.939 5.616 ( 2.284 0.000 1.756) 2.881 5.696 ( -0.331 -0.000 1.478) 1.514 5.807 ( 1.368 0.000 1.301) 1.888 5.884 ( -2.236 -0.000 3.214) 3.915 5.958 ( -0.793 -0.000 -1.093) 1.351 6.108 ( -1.978 -0.000 0.849) 2.152 6.239 ( -4.739 -0.000 -2.632) 5.421 6.363 ( -5.629 -0.000 -1.098) 5.735 6.367 ( -0.796 -0.000 -2.945) 3.051 6.460 ( -0.097 -0.000 2.007) 2.010 6.572 ( 0.177 0.000 2.237) 2.244 6.585 ( 0.660 0.000 0.354) 0.749 6.637 ( 4.820 0.000 -5.675) 7.446 6.880 ( 3.287 0.000 0.431) 3.315 7.140 ( 2.389 0.000 -0.689) 2.486 7.987 ( 0.527 0.000 -0.174) 0.555 ======================= Grid point 121 (63/76) ======================= q-point: ( 0.33 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.236 ( 6.946 -5.769 4.641) 10.152 1.438 ( 5.004 0.167 17.737) 18.430 1.678 ( 3.249 -0.240 -15.759) 16.092 1.762 ( 0.051 -3.264 -4.586) 5.629 1.922 ( -9.039 2.469 5.578) 10.905 2.040 ( 0.357 7.123 14.623) 16.269 2.216 ( -3.261 -1.857 2.028) 4.266 2.315 ( -2.141 -0.465 -7.868) 8.167 2.346 ( -0.588 -3.484 -5.421) 6.470 2.533 ( -1.674 -1.186 1.300) 2.429 2.721 ( 0.273 0.767 -2.929) 3.040 2.852 ( -1.193 -1.053 -3.595) 3.932 3.101 ( -4.547 -1.441 0.944) 4.862 3.117 ( 1.633 5.800 -1.942) 6.331 3.271 ( -0.181 -3.771 -0.022) 3.775 3.426 ( 6.317 2.594 3.591) 7.715 3.438 ( -0.528 0.174 0.941) 1.092 3.459 ( 0.773 0.301 -1.081) 1.363 3.495 ( 1.538 0.268 2.575) 3.011 3.830 ( 2.779 -2.829 -2.122) 4.497 3.916 ( 0.533 1.509 -3.362) 3.723 3.947 ( -2.164 3.166 -2.348) 4.496 4.099 ( -0.814 -0.900 -3.673) 3.868 4.240 ( -1.421 -1.060 1.969) 2.650 4.397 ( 1.735 -0.069 1.746) 2.463 4.467 ( -5.623 1.562 0.879) 5.902 4.563 ( 4.715 0.209 0.393) 4.736 4.641 ( -1.927 -0.518 -1.449) 2.466 4.689 ( -2.662 -1.919 -0.478) 3.316 4.753 ( -0.533 2.419 -0.626) 2.555 4.899 ( 2.388 -0.145 1.250) 2.699 4.919 ( 0.240 1.346 -2.969) 3.269 5.028 ( 1.991 0.032 3.291) 3.846 5.106 ( -0.471 -0.648 -0.077) 0.805 5.176 ( -1.233 -3.816 0.134) 4.013 5.364 ( 0.554 2.997 -0.407) 3.075 5.475 ( 1.411 2.606 0.177) 2.969 5.515 ( -0.453 -0.670 0.009) 0.809 5.704 ( 3.606 -1.338 3.700) 5.337 5.720 ( 1.416 -1.594 -0.066) 2.133 5.842 ( 0.848 -1.176 0.320) 1.485 5.878 ( 0.516 -1.185 0.942) 1.599 5.926 ( -0.026 3.539 -0.370) 3.558 6.090 ( -1.001 -2.107 1.655) 2.860 6.165 ( -5.864 -1.903 -1.893) 6.449 6.290 ( -3.567 -1.670 -1.057) 4.078 6.354 ( -0.465 -0.159 -5.118) 5.141 6.436 ( -1.318 1.980 2.364) 3.353 6.558 ( -0.405 1.372 2.012) 2.469 6.593 ( -0.356 -0.798 0.790) 1.177 6.726 ( 5.755 0.349 -7.092) 9.140 6.915 ( 1.181 0.601 1.073) 1.706 7.170 ( 1.364 0.290 -0.320) 1.430 7.998 ( 0.833 0.125 -0.143) 0.854 ======================= Grid point 122 (64/76) ======================= q-point: (-0.50 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.393 ( 2.167 -1.388 7.047) 7.503 1.456 ( -1.268 4.381 13.658) 14.400 1.690 ( 0.657 -0.240 -11.353) 11.375 1.758 ( -2.756 0.420 -3.977) 4.857 1.865 ( 0.139 -5.837 7.109) 9.199 2.041 ( 4.127 0.683 7.918) 8.955 2.121 ( -2.563 2.581 -5.876) 6.910 2.305 ( -1.070 -1.444 -7.799) 8.004 2.451 ( 2.617 -6.516 -0.265) 7.027 2.562 ( 3.617 -1.270 -0.483) 3.864 2.717 ( -0.296 -0.848 -0.161) 0.913 2.817 ( -1.903 1.733 -0.939) 2.740 3.019 ( -4.231 2.908 0.679) 5.179 3.107 ( -0.935 -1.658 -2.065) 2.808 3.300 ( -0.078 -1.390 0.332) 1.431 3.366 ( -1.264 1.576 1.209) 2.354 3.460 ( 1.199 1.128 -6.237) 6.450 3.482 ( -1.535 0.092 3.501) 3.824 3.551 ( 4.626 2.560 3.279) 6.222 3.809 ( -1.426 1.266 0.591) 1.996 3.893 ( -1.928 2.575 -2.306) 3.958 3.965 ( 4.254 -0.692 -2.590) 5.028 4.103 ( 2.092 -0.320 -3.984) 4.512 4.220 ( -3.429 -1.115 1.386) 3.863 4.347 ( -4.411 0.319 -0.879) 4.509 4.471 ( 0.368 -5.251 2.944) 6.031 4.576 ( 0.510 1.936 -0.998) 2.237 4.675 ( 1.996 -1.423 0.034) 2.452 4.695 ( 1.938 -0.082 2.164) 2.906 4.729 ( 2.867 3.320 -1.855) 4.763 4.888 ( -0.867 0.534 -0.809) 1.300 4.940 ( 0.165 0.000 0.200) 0.260 5.027 ( -0.091 0.593 -0.253) 0.651 5.132 ( 0.645 -1.536 2.338) 2.871 5.194 ( -1.261 -0.229 1.123) 1.704 5.289 ( -2.729 1.543 0.031) 3.135 5.456 ( 0.644 2.376 1.612) 2.942 5.538 ( 0.649 0.194 0.894) 1.122 5.733 ( -1.535 1.721 1.974) 3.036 5.749 ( 0.185 -0.285 -0.893) 0.956 5.861 ( 0.030 -1.526 -0.327) 1.561 5.901 ( 0.179 0.173 -0.762) 0.801 5.910 ( 1.624 -0.970 -2.446) 3.093 6.114 ( -0.915 -0.236 -0.512) 1.074 6.162 ( 3.356 -5.169 0.408) 6.177 6.283 ( -2.472 -3.869 0.695) 4.644 6.351 ( -0.588 -0.973 -3.778) 3.945 6.382 ( -1.737 1.665 1.636) 2.910 6.533 ( -1.406 0.381 1.817) 2.328 6.600 ( 0.628 0.121 -0.162) 0.660 6.774 ( 3.500 2.871 -6.836) 8.199 6.898 ( -1.397 1.915 1.618) 2.870 7.175 ( 0.405 0.971 -0.083) 1.055 8.006 ( 0.718 0.617 -0.043) 0.948 ======================= Grid point 123 (65/76) ======================= q-point: (-0.33 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.322 ( -3.325 7.470 11.128) 13.809 1.339 ( -2.596 9.485 11.549) 15.168 1.702 ( 0.084 1.766 -16.079) 16.175 1.739 ( -0.900 -2.149 -2.175) 3.188 1.956 ( -0.848 -8.385 7.015) 10.965 2.117 ( 3.985 2.069 9.235) 10.269 2.139 ( 2.714 -5.127 -5.703) 8.135 2.308 ( -1.211 -4.581 -3.769) 6.055 2.573 ( 4.383 -3.505 -4.922) 7.465 2.654 ( 3.874 0.924 -1.682) 4.323 2.731 ( 0.027 -1.984 6.798) 7.082 2.765 ( -0.665 1.476 -1.071) 1.941 2.932 ( -1.279 0.749 -2.115) 2.582 3.091 ( -5.423 -4.710 -4.584) 8.521 3.310 ( -0.115 -0.432 1.129) 1.214 3.358 ( 0.130 0.573 3.833) 3.877 3.434 ( -1.995 1.109 0.242) 2.296 3.455 ( 0.297 0.341 -4.188) 4.212 3.544 ( 1.136 3.963 -1.609) 4.426 3.791 ( -1.547 2.901 -0.365) 3.308 3.858 ( 2.354 -0.436 1.647) 2.906 3.976 ( 0.639 3.734 -1.683) 4.145 4.134 ( -0.733 1.008 -1.077) 1.647 4.156 ( -2.941 0.147 -1.141) 3.158 4.353 ( -0.086 -6.553 -1.237) 6.669 4.526 ( -1.119 -0.739 -0.391) 1.397 4.592 ( 1.613 -4.598 2.890) 5.665 4.712 ( 2.047 1.021 -1.838) 2.935 4.733 ( 3.206 1.382 -0.767) 3.574 4.766 ( 4.453 1.210 2.159) 5.094 4.877 ( -0.050 1.635 -0.908) 1.871 4.893 ( -2.499 -0.042 0.981) 2.685 5.034 ( -0.460 -0.478 -0.863) 1.088 5.102 ( -3.497 1.711 -0.781) 3.970 5.200 ( 4.311 1.056 3.479) 5.639 5.279 ( -1.122 -2.351 1.598) 3.057 5.419 ( 0.561 4.580 0.943) 4.709 5.511 ( -5.134 -0.617 0.071) 5.172 5.650 ( -1.217 4.824 1.387) 5.164 5.751 ( 0.196 -0.450 -1.222) 1.317 5.876 ( -0.924 0.284 -0.688) 1.186 5.886 ( -0.544 -1.074 -1.791) 2.158 5.960 ( 1.005 -1.944 -1.262) 2.526 6.138 ( 3.082 -0.095 1.055) 3.259 6.278 ( -3.098 -1.699 1.085) 3.697 6.315 ( 3.975 -4.132 -1.929) 6.050 6.336 ( 0.054 -3.184 0.248) 3.194 6.391 ( -0.194 -3.998 -0.253) 4.011 6.509 ( -1.473 -0.091 0.911) 1.734 6.611 ( 2.377 1.896 -0.463) 3.076 6.740 ( -1.001 4.166 -4.404) 6.144 6.836 ( -1.532 3.248 0.347) 3.608 7.157 ( -0.140 1.967 0.041) 1.972 8.003 ( 0.294 0.993 0.035) 1.036 ======================= Grid point 124 (66/76) ======================= q-point: (-0.17 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.149 ( 0.201 13.750 7.224) 15.534 1.229 ( -1.733 4.368 17.639) 18.254 1.652 ( -0.035 2.184 -16.375) 16.520 1.721 ( 0.086 1.212 -4.217) 4.388 2.081 ( -2.473 -8.421 9.471) 12.912 2.126 ( -0.766 0.497 9.836) 9.878 2.201 ( 1.584 -0.998 -2.134) 2.839 2.410 ( 0.798 -8.762 -2.481) 9.142 2.583 ( -4.426 2.390 0.683) 5.077 2.680 ( 2.184 -0.533 -6.429) 6.811 2.706 ( -0.020 1.991 2.131) 2.916 2.828 ( 4.443 0.819 -1.883) 4.895 2.982 ( 2.545 -5.705 -2.965) 6.915 3.082 ( -4.779 -8.013 -2.899) 9.770 3.305 ( -0.721 2.127 2.747) 3.548 3.330 ( 0.507 0.773 1.640) 1.883 3.426 ( -0.250 1.175 -0.959) 1.537 3.457 ( 0.517 -0.119 -3.217) 3.261 3.509 ( -0.621 0.387 -0.076) 0.735 3.733 ( 0.304 2.762 -0.742) 2.876 3.886 ( 1.464 2.769 0.411) 3.159 3.918 ( 0.023 4.207 -1.855) 4.598 4.096 ( 0.363 -1.287 1.404) 1.939 4.152 ( -0.303 -1.200 -3.830) 4.025 4.452 ( -1.381 -8.701 1.211) 8.892 4.480 ( -0.730 4.873 0.166) 4.930 4.678 ( -1.120 -0.371 2.129) 2.434 4.733 ( 0.391 3.074 -1.533) 3.457 4.738 ( 1.384 -5.187 -1.669) 5.622 4.781 ( 1.499 0.871 0.641) 1.849 4.862 ( 1.156 0.685 3.639) 3.880 4.915 ( 1.797 0.510 0.132) 1.872 4.979 ( -4.762 -0.486 -5.526) 7.310 5.070 ( 1.292 1.522 0.793) 2.148 5.252 ( 0.746 1.400 1.316) 2.061 5.298 ( 0.652 -1.553 0.544) 1.770 5.373 ( 2.281 4.160 0.264) 4.752 5.422 ( -2.206 1.739 0.032) 2.810 5.604 ( -0.220 0.872 2.001) 2.193 5.757 ( -1.190 -0.846 0.541) 1.557 5.840 ( -0.077 2.319 1.106) 2.571 5.914 ( 0.108 -2.699 -2.818) 3.904 5.970 ( -1.851 -0.918 1.958) 2.847 6.177 ( 0.629 1.321 0.425) 1.523 6.254 ( 1.285 -0.202 -1.772) 2.198 6.343 ( -1.197 -3.344 -1.315) 3.787 6.452 ( 0.514 -3.607 1.020) 3.784 6.469 ( -1.051 -5.996 -0.500) 6.108 6.496 ( 2.543 -0.026 -0.889) 2.694 6.589 ( -0.845 5.102 0.773) 5.229 6.663 ( -1.370 1.759 -1.631) 2.762 6.788 ( 1.408 2.552 -1.165) 3.139 7.124 ( 0.173 2.661 -0.068) 2.668 7.992 ( -0.007 0.870 0.006) 0.870 ======================= Grid point 127 (67/76) ======================= q-point: ( 0.33 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.309 ( 5.455 0.000 7.121) 8.970 1.525 ( 1.829 0.000 15.617) 15.723 1.722 ( -0.092 -0.000 -4.244) 4.245 1.733 ( 5.473 0.000 -15.921) 16.835 1.801 ( -8.052 -0.000 4.623) 9.285 2.100 ( -4.398 -0.000 -3.836) 5.836 2.143 ( -2.776 -0.000 16.197) 16.434 2.283 ( 2.363 0.000 4.206) 4.824 2.327 ( 1.628 0.000 -13.858) 13.954 2.543 ( 3.963 0.000 -0.840) 4.051 2.724 ( -0.723 -0.000 -2.111) 2.231 2.814 ( -2.007 -0.000 -0.528) 2.075 3.011 ( -4.443 -0.000 0.482) 4.469 3.184 ( -2.673 -0.000 -2.730) 3.821 3.228 ( 2.068 0.000 -3.467) 4.036 3.403 ( -3.271 -0.000 2.781) 4.294 3.467 ( 0.157 0.000 -4.417) 4.420 3.500 ( 0.160 0.000 5.025) 5.027 3.604 ( 9.223 0.000 4.734) 10.367 3.846 ( -0.563 -0.000 0.684) 0.885 3.924 ( -0.651 -0.000 -3.565) 3.624 3.928 ( 1.193 0.000 -5.136) 5.273 4.098 ( 2.362 0.000 -5.025) 5.552 4.211 ( -1.606 -0.000 2.252) 2.765 4.382 ( -1.726 -0.000 2.370) 2.932 4.395 ( -6.729 -0.000 1.094) 6.817 4.600 ( 1.038 0.000 0.208) 1.058 4.606 ( -1.631 -0.000 -2.029) 2.603 4.700 ( 2.857 0.000 3.097) 4.213 4.783 ( 3.157 0.000 -1.867) 3.668 4.924 ( -1.057 -0.000 -4.210) 4.341 4.946 ( 3.146 0.000 0.603) 3.204 5.045 ( -0.470 -0.000 0.647) 0.800 5.108 ( -2.097 -0.000 1.850) 2.796 5.124 ( 2.695 0.000 3.397) 4.336 5.401 ( -5.991 -0.000 -0.264) 5.997 5.407 ( 0.629 0.000 -0.698) 0.940 5.603 ( 4.993 0.000 1.133) 5.120 5.716 ( -0.315 -0.000 0.494) 0.586 5.740 ( 1.768 0.000 4.981) 5.285 5.852 ( 0.360 0.000 -1.357) 1.404 5.873 ( 0.067 0.000 -0.002) 0.067 5.951 ( -2.102 -0.000 -2.471) 3.244 6.021 ( -0.680 -0.000 0.291) 0.740 6.131 ( 1.599 0.000 0.167) 1.608 6.238 ( -1.565 -0.000 -1.311) 2.041 6.321 ( -2.088 -0.000 -5.958) 6.314 6.418 ( -2.558 -0.000 1.703) 3.073 6.559 ( -0.994 -0.000 2.304) 2.509 6.572 ( -0.700 -0.000 2.202) 2.311 6.823 ( 5.855 0.000 -8.325) 10.177 6.930 ( -0.241 -0.000 1.720) 1.737 7.188 ( 0.539 0.000 -0.091) 0.547 8.016 ( 1.074 0.000 -0.114) 1.080 ======================= Grid point 128 (68/76) ======================= q-point: (-0.50 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.399 ( 0.608 -1.342 12.387) 12.474 1.516 ( -0.054 1.662 10.791) 10.919 1.668 ( -5.346 2.245 1.035) 5.890 1.738 ( 1.774 0.607 -7.926) 8.145 1.844 ( 5.172 -2.893 -6.394) 8.718 2.019 ( -3.290 -1.429 -9.528) 10.181 2.118 ( -3.224 -2.435 13.288) 13.889 2.296 ( 2.271 3.339 -5.366) 6.716 2.434 ( 5.720 -5.566 2.069) 8.245 2.642 ( 7.474 -0.615 -3.814) 8.413 2.703 ( -1.236 -0.011 -0.106) 1.240 2.776 ( -3.356 -0.576 1.083) 3.574 2.947 ( -5.326 -1.419 -0.170) 5.514 3.090 ( -3.113 4.273 -5.439) 7.585 3.264 ( -0.747 -2.919 -1.095) 3.205 3.368 ( -0.368 0.390 0.687) 0.872 3.455 ( -1.203 0.223 -0.838) 1.483 3.493 ( -0.180 1.731 4.242) 4.585 3.691 ( 4.195 6.049 0.243) 7.365 3.816 ( 0.924 -0.868 0.746) 1.471 3.889 ( -1.548 1.751 -2.331) 3.301 4.008 ( 2.944 -1.336 -3.263) 4.593 4.141 ( 3.123 0.277 -3.985) 5.070 4.184 ( -1.022 0.499 2.186) 2.464 4.282 ( -4.083 1.239 0.363) 4.282 4.387 ( -2.195 -4.945 1.984) 5.763 4.579 ( -0.944 0.545 -0.837) 1.374 4.638 ( 0.252 -3.790 -0.068) 3.799 4.738 ( 2.546 -0.571 1.323) 2.925 4.828 ( 1.688 0.825 -0.478) 1.938 4.879 ( -1.961 0.819 -2.207) 3.064 4.977 ( 2.740 4.065 1.350) 5.084 5.031 ( 0.389 0.161 -0.202) 0.467 5.134 ( 0.797 -0.439 0.890) 1.273 5.174 ( 1.852 -2.409 1.412) 3.350 5.292 ( -1.598 3.312 2.032) 4.201 5.416 ( -3.588 -2.948 -1.494) 4.878 5.604 ( 0.251 5.152 2.493) 5.729 5.715 ( -0.008 0.111 1.607) 1.611 5.776 ( 1.468 1.158 1.592) 2.456 5.844 ( -0.325 -0.476 -1.078) 1.222 5.887 ( -0.087 -1.979 -1.198) 2.314 5.902 ( -2.111 0.035 -0.462) 2.161 6.073 ( 1.921 -4.020 -0.283) 4.465 6.171 ( 1.091 -2.392 -3.288) 4.210 6.225 ( -1.470 -1.590 -0.655) 2.262 6.303 ( -0.375 -1.541 -1.030) 1.891 6.369 ( -2.356 1.170 0.799) 2.750 6.534 ( 0.044 1.730 0.870) 1.937 6.590 ( 0.361 -2.096 0.607) 2.212 6.857 ( 0.312 3.065 -2.199) 3.785 6.920 ( 1.654 2.020 -3.142) 4.085 7.188 ( 0.019 0.426 0.026) 0.427 8.026 ( 0.595 0.551 0.070) 0.814 ======================= Grid point 129 (69/76) ======================= q-point: (-0.33 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.348 ( -2.368 4.722 15.688) 16.553 1.489 ( 0.001 9.379 7.172) 11.807 1.653 ( -1.319 -8.266 3.599) 9.111 1.739 ( 2.190 1.950 -13.326) 13.645 1.876 ( -0.700 0.580 -0.449) 1.014 2.073 ( 1.041 -8.526 -9.654) 12.922 2.116 ( -4.913 -3.264 10.770) 12.279 2.309 ( 5.171 1.799 -4.410) 7.031 2.592 ( 3.883 -3.558 -1.245) 5.412 2.655 ( -4.035 1.084 1.145) 4.332 2.761 ( 0.709 -0.197 1.426) 1.604 2.776 ( 6.815 -2.151 0.326) 7.154 2.881 ( -5.514 -4.208 -1.949) 7.204 2.991 ( -1.139 3.377 -7.186) 8.022 3.286 ( -0.759 -2.592 1.124) 2.925 3.376 ( 0.544 -0.748 0.714) 1.169 3.417 ( -1.598 2.265 3.245) 4.268 3.465 ( 0.027 2.262 0.145) 2.267 3.636 ( 0.958 6.213 -2.463) 6.751 3.813 ( -0.562 2.703 -1.132) 2.984 3.907 ( 3.341 -1.829 1.204) 3.995 3.981 ( -2.802 2.032 -2.209) 4.107 4.125 ( -2.967 1.900 1.168) 3.712 4.191 ( 3.623 3.233 -1.878) 5.206 4.265 ( -1.467 -4.470 -0.186) 4.708 4.459 ( 0.557 -6.448 0.491) 6.491 4.569 ( 0.245 -0.808 0.203) 0.868 4.695 ( -0.343 -4.218 0.044) 4.232 4.797 ( -2.730 0.826 -0.812) 2.966 4.806 ( 3.776 -0.158 -1.351) 4.013 4.861 ( -0.610 -0.361 0.288) 0.765 4.965 ( 3.288 3.889 2.448) 5.651 5.010 ( -3.950 3.340 -1.916) 5.516 5.079 ( 0.014 0.779 0.182) 0.800 5.267 ( 1.204 -0.631 0.558) 1.470 5.298 ( 4.631 0.481 2.195) 5.147 5.373 ( -4.354 -3.547 -0.093) 5.617 5.534 ( 1.156 6.861 0.101) 6.958 5.702 ( -0.114 3.125 3.192) 4.468 5.749 ( -0.871 1.691 -1.462) 2.399 5.851 ( -0.680 -1.091 -0.293) 1.319 5.874 ( 0.297 0.205 -0.767) 0.847 5.918 ( -1.612 -2.933 1.122) 3.530 6.165 ( 0.431 -5.667 0.372) 5.695 6.197 ( -0.587 0.173 0.990) 1.164 6.252 ( -1.310 -7.828 -2.631) 8.362 6.316 ( -2.236 -1.504 1.728) 3.201 6.361 ( 3.685 -0.696 -1.933) 4.219 6.524 ( 1.474 1.596 -1.355) 2.561 6.632 ( 1.128 -2.050 -0.804) 2.474 6.764 ( -3.599 5.592 2.007) 6.947 6.908 ( 2.414 4.570 -5.447) 7.509 7.178 ( -0.073 1.154 0.050) 1.158 8.019 ( -0.125 0.986 0.228) 1.020 ======================= Grid point 130 (70/76) ======================= q-point: (-0.17 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.290 ( 1.290 5.334 15.394) 16.343 1.365 ( 1.057 9.955 8.827) 13.347 1.678 ( 1.309 2.148 -13.311) 13.546 1.758 ( 2.240 0.382 -5.643) 6.083 1.909 ( -1.892 -7.750 8.648) 11.765 2.060 ( -6.535 -1.356 9.669) 11.749 2.182 ( -0.533 -7.839 -7.079) 10.576 2.378 ( 4.180 0.460 -3.235) 5.306 2.522 ( -6.130 2.593 -1.610) 6.847 2.656 ( -2.274 -1.353 -1.247) 2.925 2.752 ( 1.202 3.032 0.057) 3.262 2.867 ( -2.432 -6.672 -3.414) 7.879 2.923 ( 2.710 0.994 -3.110) 4.243 3.012 ( 6.577 -4.705 1.036) 8.152 3.307 ( -0.950 -1.774 1.553) 2.542 3.359 ( -1.449 3.103 3.986) 5.255 3.404 ( -0.267 -3.003 -0.325) 3.032 3.442 ( 1.206 2.346 0.568) 2.698 3.561 ( -0.318 5.224 -3.419) 6.252 3.795 ( 2.719 2.289 -0.943) 3.677 3.909 ( -2.731 0.178 -2.843) 3.946 3.956 ( 0.562 1.613 0.530) 1.789 4.087 ( 0.137 -1.578 1.394) 2.110 4.193 ( 3.073 3.229 -2.779) 5.253 4.322 ( -0.863 -6.301 1.385) 6.509 4.508 ( 0.252 0.262 1.117) 1.175 4.624 ( -0.240 -4.614 0.452) 4.642 4.700 ( -3.300 1.765 -0.600) 3.790 4.725 ( -2.454 -0.106 -1.073) 2.680 4.827 ( -2.631 0.246 -2.774) 3.831 4.859 ( 0.294 -0.903 0.576) 1.110 4.914 ( 0.138 2.230 -0.535) 2.297 4.987 ( 2.196 1.337 2.744) 3.760 5.099 ( 2.104 0.483 0.043) 2.159 5.252 ( -2.041 0.917 -1.995) 2.998 5.303 ( 0.327 -1.056 -0.492) 1.210 5.445 ( 1.189 2.121 -0.506) 2.484 5.479 ( 4.632 1.236 2.420) 5.370 5.643 ( 0.445 5.009 1.869) 5.365 5.725 ( -1.173 -0.342 1.241) 1.742 5.860 ( 0.528 -0.709 1.143) 1.445 5.887 ( 0.116 0.042 -1.096) 1.103 5.915 ( -2.241 -1.651 2.066) 3.466 6.147 ( -3.737 -1.162 -0.008) 3.913 6.267 ( 0.926 -4.036 1.506) 4.406 6.296 ( 0.452 -2.511 -0.291) 2.568 6.362 ( -0.818 -6.148 -1.785) 6.454 6.430 ( 2.449 -1.683 -3.060) 4.265 6.533 ( 1.033 1.025 -1.002) 1.767 6.604 ( -4.085 4.432 0.009) 6.028 6.683 ( 1.479 1.022 0.348) 1.831 6.877 ( 2.542 4.255 -3.370) 5.994 7.157 ( 0.103 1.708 0.020) 1.711 8.002 ( -0.372 0.867 0.203) 0.965 ======================= Grid point 134 (71/76) ======================= q-point: (-0.50 0.50 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.425 ( 0.737 -0.000 12.662) 12.684 1.488 ( -3.960 0.000 13.083) 13.669 1.625 ( -2.443 -0.000 3.023) 3.887 1.788 ( 3.729 0.000 -7.892) 8.728 1.885 ( 1.538 -0.000 -11.569) 11.671 1.952 ( -1.771 0.000 -9.665) 9.825 2.047 ( -2.420 -0.000 15.082) 15.275 2.354 ( 2.545 -0.000 -11.374) 11.655 2.521 ( 6.852 -0.000 4.982) 8.472 2.690 ( 0.750 -0.000 0.851) 1.135 2.705 ( -4.530 -0.000 0.079) 4.530 2.750 ( 6.203 -0.000 -4.607) 7.727 2.842 ( -5.305 0.000 -1.469) 5.504 3.083 ( -1.658 -0.000 -2.195) 2.751 3.217 ( -1.450 0.000 0.580) 1.562 3.371 ( 0.738 -0.000 -0.903) 1.166 3.443 ( -0.816 -0.000 0.739) 1.101 3.515 ( 0.676 -0.000 4.710) 4.758 3.774 ( -0.325 -0.000 -0.810) 0.873 3.837 ( 3.944 -0.000 -0.248) 3.952 3.862 ( -3.277 0.000 -2.167) 3.929 4.024 ( -1.707 -0.000 -0.713) 1.850 4.151 ( -2.933 -0.000 0.097) 2.934 4.196 ( 2.299 -0.000 0.293) 2.317 4.263 ( 1.173 0.000 -1.614) 1.996 4.336 ( 1.176 -0.000 0.626) 1.332 4.572 ( -0.265 -0.000 -0.694) 0.743 4.604 ( -0.735 0.000 1.300) 1.493 4.767 ( 1.328 -0.000 -1.315) 1.869 4.836 ( 0.799 0.000 0.169) 0.817 4.845 ( -1.717 -0.000 -1.094) 2.035 5.015 ( -1.884 -0.000 3.007) 3.548 5.103 ( 5.460 0.000 0.271) 5.467 5.128 ( -2.851 -0.000 -3.019) 4.152 5.185 ( 1.094 -0.000 1.273) 1.678 5.315 ( 0.523 -0.000 2.698) 2.748 5.319 ( -2.396 0.000 -0.777) 2.519 5.654 ( 2.293 -0.000 -1.444) 2.710 5.756 ( 1.546 -0.000 3.537) 3.861 5.811 ( 0.933 0.000 0.821) 1.243 5.819 ( -2.812 0.000 -2.390) 3.691 5.861 ( -0.858 -0.000 0.817) 1.185 5.872 ( 0.742 -0.000 4.147) 4.213 6.067 ( -0.278 -0.000 0.025) 0.279 6.108 ( -3.227 -0.000 -7.465) 8.133 6.198 ( -0.373 -0.000 0.695) 0.789 6.296 ( -1.785 -0.000 4.100) 4.471 6.366 ( 2.115 0.000 -1.539) 2.615 6.572 ( 1.177 -0.000 -0.648) 1.343 6.578 ( 1.953 -0.000 -2.496) 3.169 6.844 ( -3.718 -0.000 3.481) 5.093 6.976 ( 2.886 -0.000 -7.395) 7.938 7.189 ( -0.131 -0.000 0.197) 0.236 8.034 ( -0.180 -0.000 0.333) 0.379 ======================= Grid point 136 (72/76) ======================= q-point: (-0.33 0.50 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.393 ( -1.712 2.225 14.100) 14.376 1.465 ( -6.690 -3.160 7.244) 10.355 1.637 ( 5.078 0.613 6.754) 8.472 1.796 ( 1.651 3.293 -10.011) 10.667 1.915 ( -1.404 0.018 -1.145) 1.812 1.926 ( 1.439 -4.357 -4.381) 6.345 2.054 ( -1.560 -1.242 3.779) 4.272 2.395 ( 4.333 0.222 -10.541) 11.399 2.560 ( -2.871 -1.564 -6.492) 7.268 2.615 ( -3.370 1.210 0.851) 3.680 2.734 ( -3.094 -3.221 -3.550) 5.705 2.817 ( 2.261 0.159 -3.178) 3.903 2.859 ( 8.180 -1.675 8.114) 11.643 3.039 ( 0.607 3.614 -0.740) 3.738 3.226 ( -1.380 -3.551 1.939) 4.274 3.385 ( 1.264 0.889 -0.553) 1.641 3.424 ( -1.032 0.860 1.762) 2.216 3.518 ( 1.183 2.604 2.700) 3.933 3.718 ( -0.990 6.353 -2.187) 6.792 3.827 ( 0.056 -0.677 -0.524) 0.858 3.883 ( -0.489 -1.285 -1.800) 2.265 3.960 ( -4.365 -1.160 1.474) 4.751 4.084 ( -4.103 0.222 1.544) 4.389 4.230 ( 1.800 0.757 -2.067) 2.843 4.296 ( 4.583 2.335 -1.129) 5.266 4.412 ( 2.842 -4.516 -0.421) 5.352 4.571 ( 0.366 0.046 0.206) 0.423 4.627 ( -0.271 -4.164 0.711) 4.233 4.764 ( -1.417 0.688 -0.110) 1.579 4.833 ( -0.049 0.123 -1.804) 1.809 4.845 ( -2.030 -0.144 0.365) 2.067 4.984 ( -2.206 -0.651 3.311) 4.031 5.021 ( -1.670 5.418 -1.888) 5.976 5.145 ( 1.719 0.737 -0.324) 1.898 5.209 ( -1.246 -2.863 -1.708) 3.560 5.308 ( -0.490 1.250 0.464) 1.421 5.375 ( 4.297 -3.006 2.864) 5.975 5.656 ( 0.547 6.245 -2.385) 6.708 5.729 ( -1.108 1.354 0.632) 1.860 5.759 ( 0.358 2.948 1.491) 3.323 5.826 ( -0.325 -1.776 1.296) 2.223 5.863 ( -0.313 -1.064 1.204) 1.637 5.917 ( 2.666 1.522 -0.455) 3.103 6.070 ( -2.544 -3.598 0.531) 4.439 6.114 ( -1.335 -7.398 -1.315) 7.632 6.210 ( 1.049 -1.189 0.686) 1.727 6.265 ( -2.278 -1.032 3.449) 4.260 6.416 ( 3.690 -0.130 -2.356) 4.380 6.576 ( 1.942 1.959 -2.674) 3.842 6.625 ( 1.458 -1.411 -3.251) 3.832 6.760 ( -4.486 2.649 3.713) 6.398 6.982 ( 1.081 2.559 -5.899) 6.520 7.185 ( -0.278 0.375 0.343) 0.580 8.022 ( -0.848 0.493 0.491) 1.097 ======================= Grid point 137 (73/76) ======================= q-point: (-0.17 0.50 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.382 ( 0.920 1.280 14.865) 14.949 1.397 ( -5.913 -2.626 5.757) 8.660 1.708 ( 2.915 1.148 -4.128) 5.182 1.781 ( 2.202 1.026 -5.269) 5.802 1.906 ( 0.588 1.239 10.635) 10.723 1.990 ( 0.789 1.292 4.148) 4.415 2.053 ( -1.254 -6.017 -8.836) 10.763 2.402 ( -2.097 0.944 -12.996) 13.197 2.519 ( 1.630 2.851 -2.225) 3.967 2.587 ( -2.707 -2.455 -3.202) 4.858 2.724 ( -2.113 -4.042 -0.787) 4.628 2.813 ( -0.782 1.943 -1.350) 2.492 3.008 ( 3.620 1.650 3.298) 5.168 3.061 ( 5.467 -3.571 1.023) 6.610 3.254 ( -0.759 -2.911 4.143) 5.120 3.367 ( -0.985 1.669 0.921) 2.146 3.401 ( 0.394 1.645 -0.071) 1.693 3.503 ( 0.984 1.978 2.330) 3.211 3.617 ( -1.278 5.373 -3.667) 6.629 3.849 ( 0.252 -0.326 -2.343) 2.379 3.866 ( 0.230 0.416 -0.816) 0.944 3.928 ( -3.729 -2.504 1.538) 4.748 4.057 ( -0.327 -1.522 0.453) 1.622 4.251 ( 2.549 0.019 -1.651) 3.037 4.339 ( 4.532 2.445 -0.247) 5.155 4.504 ( 1.709 -3.637 0.019) 4.018 4.577 ( -0.932 -0.453 -0.551) 1.174 4.661 ( -2.937 0.420 -0.218) 2.975 4.687 ( -3.815 1.311 1.501) 4.304 4.754 ( -3.236 0.415 -1.627) 3.646 4.862 ( 1.325 -1.373 0.346) 1.939 4.976 ( -0.038 0.548 -2.259) 2.325 4.985 ( 0.471 0.218 3.527) 3.565 5.162 ( 1.141 0.392 -0.739) 1.415 5.207 ( -1.286 -0.262 0.048) 1.313 5.293 ( 0.132 -0.314 -0.350) 0.488 5.474 ( 1.391 -1.263 0.749) 2.022 5.532 ( -3.032 3.534 0.963) 4.755 5.724 ( 0.641 0.723 1.410) 1.709 5.742 ( 2.507 3.536 0.743) 4.397 5.856 ( 0.256 -1.714 1.416) 2.238 5.872 ( 0.951 0.145 0.769) 1.232 5.920 ( 0.701 1.652 -2.903) 3.413 6.072 ( -1.323 -2.002 1.750) 2.970 6.186 ( -1.492 -5.142 -1.408) 5.536 6.272 ( 1.635 -4.062 0.859) 4.462 6.292 ( 0.792 -4.327 2.761) 5.193 6.468 ( 2.787 0.373 -4.471) 5.281 6.555 ( -1.761 3.483 0.004) 3.902 6.611 ( -0.906 2.575 -2.434) 3.657 6.700 ( -0.096 -0.673 0.347) 0.763 6.944 ( -0.057 2.898 -3.196) 4.315 7.170 ( -0.575 0.724 0.389) 1.003 8.002 ( -0.737 0.432 0.387) 0.938 ======================= Grid point 142 (74/76) ======================= q-point: (-0.33 -0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.297 ( -8.652 -0.000 6.634) 10.902 1.408 ( -3.150 -0.000 13.934) 14.286 1.736 ( 5.368 0.000 -0.018) 5.368 1.800 ( -2.059 -0.000 -0.629) 2.153 1.906 ( 5.670 0.000 -6.256) 8.443 2.003 ( 6.050 0.000 -0.960) 6.125 2.015 ( -3.063 -0.000 5.403) 6.211 2.447 ( 3.325 0.000 -12.432) 12.869 2.471 ( -4.232 -0.000 -10.902) 11.695 2.581 ( -0.968 -0.000 -2.510) 2.691 2.686 ( -1.123 -0.000 1.554) 1.917 2.809 ( -2.267 -0.000 -0.476) 2.317 2.994 ( 7.648 0.000 2.919) 8.186 3.100 ( 3.170 0.000 4.846) 5.791 3.172 ( -1.727 -0.000 1.302) 2.163 3.405 ( -1.948 -0.000 1.755) 2.622 3.432 ( 2.802 0.000 -0.411) 2.832 3.548 ( -0.537 -0.000 1.109) 1.232 3.716 ( -4.757 -0.000 -4.800) 6.758 3.840 ( -3.726 -0.000 2.733) 4.621 3.855 ( 2.419 0.000 0.122) 2.422 3.878 ( -0.012 -0.000 -0.307) 0.308 4.023 ( -2.874 -0.000 1.827) 3.406 4.281 ( 2.553 0.000 -4.054) 4.791 4.401 ( 6.037 0.000 0.284) 6.044 4.426 ( 2.497 0.000 -1.619) 2.976 4.586 ( 0.959 0.000 0.050) 0.960 4.593 ( -0.038 -0.000 0.953) 0.954 4.738 ( -7.301 -0.000 1.697) 7.496 4.781 ( -0.623 -0.000 -4.169) 4.215 4.838 ( 0.139 0.000 3.926) 3.929 4.945 ( -1.450 -0.000 2.138) 2.583 5.044 ( -1.530 -0.000 -1.709) 2.294 5.116 ( 0.769 0.000 0.835) 1.135 5.210 ( -1.673 -0.000 -4.064) 4.395 5.356 ( 3.808 0.000 4.204) 5.672 5.384 ( 0.869 0.000 1.734) 1.939 5.608 ( -8.341 -0.000 0.566) 8.360 5.723 ( -0.392 -0.000 0.140) 0.416 5.818 ( 0.879 0.000 -1.879) 2.075 5.853 ( 2.891 0.000 -1.926) 3.474 5.869 ( 0.979 0.000 0.311) 1.027 5.955 ( 0.248 0.000 -3.511) 3.520 6.036 ( 2.306 0.000 -0.943) 2.492 6.052 ( 1.140 0.000 5.151) 5.276 6.213 ( 0.841 0.000 1.171) 1.442 6.239 ( 0.121 0.000 4.392) 4.394 6.468 ( 3.114 0.000 -2.176) 3.799 6.621 ( 1.202 0.000 -2.564) 2.831 6.627 ( 0.773 0.000 -3.880) 3.956 6.700 ( -5.061 -0.000 2.597) 5.689 6.990 ( -1.283 -0.000 -4.306) 4.493 7.179 ( -0.890 -0.000 0.713) 1.140 8.009 ( -1.160 -0.000 0.572) 1.293 ======================= Grid point 143 (75/76) ======================= q-point: (-0.17 -0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.200 ( -8.859 -6.333 6.781) 12.828 1.371 ( -3.951 -1.148 14.204) 14.788 1.753 ( -0.280 1.596 -8.988) 9.132 1.813 ( 1.172 -1.640 -6.021) 6.349 1.958 ( -0.039 2.852 12.784) 13.098 2.013 ( 5.131 0.178 -0.782) 5.193 2.107 ( 7.394 1.973 0.379) 7.662 2.381 ( -0.604 2.571 -12.515) 12.791 2.508 ( 0.386 -3.716 -8.746) 9.511 2.588 ( 3.050 1.387 -5.074) 6.081 2.675 ( -0.592 -0.698 1.651) 1.888 2.773 ( -3.694 -2.132 3.850) 5.746 3.078 ( -0.552 5.410 1.512) 5.644 3.110 ( 5.575 -1.499 -0.080) 5.773 3.227 ( 2.237 -4.666 4.866) 7.103 3.363 ( -2.211 1.044 1.848) 3.065 3.453 ( 1.429 2.517 -1.150) 3.114 3.503 ( -3.270 0.647 1.297) 3.577 3.622 ( -3.618 2.012 -7.015) 8.146 3.797 ( -3.713 -3.803 0.736) 5.365 3.869 ( 0.114 1.426 0.115) 1.435 3.902 ( 1.900 2.061 1.797) 3.330 4.047 ( 2.409 -3.762 1.508) 4.715 4.300 ( 1.682 1.647 -3.615) 4.314 4.435 ( -0.224 2.767 -1.715) 3.263 4.489 ( 4.421 -1.833 -1.317) 4.964 4.560 ( -4.051 0.485 0.540) 4.116 4.625 ( 0.247 -2.059 0.265) 2.091 4.650 ( 0.736 1.120 2.323) 2.682 4.765 ( 0.660 2.965 -0.064) 3.038 4.859 ( 0.649 -1.893 1.739) 2.651 4.934 ( -1.587 -0.875 -1.776) 2.537 5.021 ( 0.580 0.984 2.439) 2.693 5.127 ( -1.955 -1.685 1.283) 2.882 5.174 ( -2.571 -1.680 -2.162) 3.757 5.340 ( 0.998 4.352 2.139) 4.951 5.461 ( -3.209 -0.061 1.378) 3.493 5.486 ( -0.599 -2.956 2.668) 4.027 5.723 ( -0.231 -0.427 -0.412) 0.637 5.784 ( -3.673 1.851 -3.772) 5.581 5.853 ( 0.168 -0.359 -0.707) 0.811 5.879 ( 0.674 -0.016 0.334) 0.752 5.957 ( 0.761 0.934 -3.455) 3.659 6.089 ( 2.688 1.048 4.051) 4.973 6.136 ( 4.638 -4.062 -2.340) 6.594 6.259 ( 2.538 -1.457 1.648) 3.359 6.287 ( 3.627 -2.306 3.607) 5.611 6.505 ( 1.590 0.351 -2.941) 3.362 6.566 ( -3.397 4.067 0.534) 5.326 6.624 ( -0.852 1.581 -3.115) 3.595 6.663 ( -1.092 -2.998 -0.792) 3.288 6.942 ( -2.904 1.086 -1.925) 3.649 7.158 ( -1.644 0.016 0.816) 1.836 7.992 ( -0.736 -0.003 0.385) 0.831 ======================= Grid point 149 (76/76) ======================= q-point: (-0.17 -0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.54e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.020 ( -7.909 -0.000 8.212) 11.401 1.295 ( -5.986 -0.000 15.800) 16.896 1.713 ( -3.019 -0.000 -16.453) 16.728 1.788 ( -1.189 -0.000 -8.088) 8.175 1.993 ( 0.089 0.000 18.408) 18.409 2.142 ( 7.152 0.000 0.490) 7.169 2.218 ( 3.666 0.000 -0.061) 3.666 2.423 ( 4.949 0.000 -6.415) 8.103 2.518 ( 5.256 0.000 -10.189) 11.464 2.638 ( 1.513 0.000 -7.371) 7.524 2.670 ( -0.087 -0.000 1.503) 1.505 2.697 ( -2.148 -0.000 6.466) 6.814 3.120 ( -1.268 -0.000 1.356) 1.856 3.196 ( 5.004 0.000 2.396) 5.548 3.236 ( 5.477 0.000 -0.701) 5.522 3.331 ( -2.566 -0.000 3.181) 4.087 3.424 ( -5.889 -0.000 1.747) 6.143 3.461 ( -2.995 -0.000 -6.180) 6.867 3.587 ( -0.943 -0.000 -4.917) 5.007 3.727 ( -1.937 -0.000 0.272) 1.956 3.859 ( -0.958 -0.000 -0.325) 1.012 3.961 ( -2.556 -0.000 2.977) 3.924 4.041 ( 2.803 0.000 1.568) 3.212 4.324 ( -0.049 -0.000 -4.657) 4.657 4.394 ( -5.223 -0.000 -0.338) 5.234 4.502 ( 1.946 0.000 -2.661) 3.297 4.585 ( 4.903 0.000 1.812) 5.227 4.658 ( 3.235 0.000 0.382) 3.258 4.703 ( 3.457 0.000 2.515) 4.275 4.814 ( 1.871 0.000 -2.817) 3.381 4.835 ( -1.541 -0.000 3.161) 3.517 4.907 ( -0.703 -0.000 -0.480) 0.852 5.051 ( 1.406 0.000 0.348) 1.448 5.056 ( -5.311 -0.000 4.973) 7.276 5.123 ( -0.282 -0.000 -3.166) 3.178 5.357 ( -4.705 -0.000 0.515) 4.733 5.390 ( -1.427 -0.000 0.471) 1.503 5.518 ( 4.847 0.000 6.535) 8.136 5.668 ( -9.677 -0.000 -4.481) 10.664 5.730 ( 1.191 0.000 -1.657) 2.040 5.830 ( -2.002 -0.000 -0.864) 2.180 5.902 ( 2.039 0.000 0.159) 2.045 5.975 ( 0.902 0.000 -0.266) 0.941 6.135 ( 1.050 0.000 -1.673) 1.975 6.187 ( 4.618 0.000 0.622) 4.659 6.342 ( 5.237 0.000 2.400) 5.760 6.347 ( 6.633 0.000 0.445) 6.648 6.517 ( -0.146 -0.000 -2.684) 2.688 6.538 ( -4.190 -0.000 1.013) 4.310 6.614 ( -1.232 -0.000 -1.281) 1.778 6.615 ( -0.827 -0.000 -2.029) 2.191 6.887 ( -4.407 -0.000 -0.447) 4.430 7.122 ( -2.541 -0.000 1.057) 2.752 7.983 ( -0.369 -0.000 0.199) 0.419 =================== 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 3/13608 10.0 210.353 273.556 351.730 -0.000 -29.157 -0.000 3/13608 20.0 54.828 78.584 126.281 -0.000 -5.464 -0.000 3/13608 30.0 22.761 32.576 55.025 -0.000 -2.257 -0.000 3/13608 40.0 12.183 17.101 29.721 -0.000 -1.271 -0.000 3/13608 50.0 7.729 10.662 18.901 -0.000 -0.833 -0.000 3/13608 60.0 5.498 7.481 13.441 -0.000 -0.600 -0.000 3/13608 70.0 4.227 5.688 10.310 -0.000 -0.461 -0.000 3/13608 80.0 3.427 4.570 8.333 -0.000 -0.371 -0.000 3/13608 90.0 2.885 3.818 6.989 -0.000 -0.310 -0.000 3/13608 100.0 2.496 3.282 6.023 -0.000 -0.265 -0.000 3/13608 110.0 2.204 2.882 5.298 -0.000 -0.232 -0.000 3/13608 120.0 1.976 2.572 4.734 -0.000 -0.206 -0.000 3/13608 130.0 1.793 2.325 4.282 -0.000 -0.185 -0.000 3/13608 140.0 1.643 2.123 3.913 -0.000 -0.168 -0.000 3/13608 150.0 1.517 1.955 3.604 -0.000 -0.155 -0.000 3/13608 160.0 1.411 1.813 3.343 -0.000 -0.143 -0.000 3/13608 170.0 1.319 1.691 3.118 -0.000 -0.133 -0.000 3/13608 180.0 1.238 1.585 2.923 -0.000 -0.124 -0.000 3/13608 190.0 1.168 1.492 2.752 -0.000 -0.117 -0.000 3/13608 200.0 1.105 1.410 2.600 -0.000 -0.110 -0.000 3/13608 210.0 1.049 1.337 2.465 -0.000 -0.104 -0.000 3/13608 220.0 0.999 1.271 2.344 -0.000 -0.099 -0.000 3/13608 230.0 0.953 1.211 2.234 -0.000 -0.094 -0.000 3/13608 240.0 0.912 1.158 2.135 -0.000 -0.090 -0.000 3/13608 250.0 0.874 1.108 2.044 -0.000 -0.086 -0.000 3/13608 260.0 0.839 1.063 1.961 -0.000 -0.082 -0.000 3/13608 270.0 0.807 1.022 1.884 -0.000 -0.079 -0.000 3/13608 280.0 0.777 0.984 1.813 -0.000 -0.076 -0.000 3/13608 290.0 0.750 0.948 1.748 -0.000 -0.073 -0.000 3/13608 300.0 0.724 0.915 1.687 -0.000 -0.070 -0.000 3/13608 310.0 0.700 0.885 1.631 -0.000 -0.068 -0.000 3/13608 320.0 0.678 0.856 1.578 -0.000 -0.066 -0.000 3/13608 330.0 0.657 0.829 1.528 -0.000 -0.064 -0.000 3/13608 340.0 0.637 0.804 1.482 -0.000 -0.062 -0.000 3/13608 350.0 0.619 0.781 1.438 -0.000 -0.060 -0.000 3/13608 360.0 0.601 0.758 1.397 -0.000 -0.058 -0.000 3/13608 370.0 0.585 0.737 1.359 -0.000 -0.056 -0.000 3/13608 380.0 0.569 0.717 1.322 -0.000 -0.055 -0.000 3/13608 390.0 0.555 0.699 1.287 -0.000 -0.053 -0.000 3/13608 400.0 0.541 0.681 1.254 -0.000 -0.052 -0.000 3/13608 410.0 0.527 0.664 1.223 -0.000 -0.051 -0.000 3/13608 420.0 0.515 0.648 1.193 -0.000 -0.049 -0.000 3/13608 430.0 0.503 0.632 1.165 -0.000 -0.048 -0.000 3/13608 440.0 0.491 0.618 1.138 -0.000 -0.047 -0.000 3/13608 450.0 0.480 0.604 1.112 -0.000 -0.046 -0.000 3/13608 460.0 0.470 0.591 1.088 -0.000 -0.045 -0.000 3/13608 470.0 0.460 0.578 1.064 -0.000 -0.044 -0.000 3/13608 480.0 0.450 0.566 1.042 -0.000 -0.043 -0.000 3/13608 490.0 0.441 0.554 1.020 -0.000 -0.042 -0.000 3/13608 500.0 0.432 0.543 1.000 -0.000 -0.041 -0.000 3/13608 510.0 0.423 0.532 0.980 -0.000 -0.040 -0.000 3/13608 520.0 0.415 0.522 0.961 -0.000 -0.040 -0.000 3/13608 530.0 0.407 0.512 0.942 -0.000 -0.039 -0.000 3/13608 540.0 0.400 0.502 0.925 -0.000 -0.038 -0.000 3/13608 550.0 0.393 0.493 0.908 -0.000 -0.037 -0.000 3/13608 560.0 0.386 0.484 0.891 -0.000 -0.037 -0.000 3/13608 570.0 0.379 0.476 0.876 -0.000 -0.036 -0.000 3/13608 580.0 0.372 0.467 0.860 -0.000 -0.036 -0.000 3/13608 590.0 0.366 0.459 0.846 -0.000 -0.035 -0.000 3/13608 600.0 0.360 0.452 0.831 -0.000 -0.034 -0.000 3/13608 610.0 0.354 0.444 0.818 -0.000 -0.034 -0.000 3/13608 620.0 0.348 0.437 0.804 -0.000 -0.033 -0.000 3/13608 630.0 0.343 0.430 0.791 -0.000 -0.033 -0.000 3/13608 640.0 0.337 0.423 0.779 -0.000 -0.032 -0.000 3/13608 650.0 0.332 0.417 0.767 -0.000 -0.032 -0.000 3/13608 660.0 0.327 0.410 0.755 -0.000 -0.031 -0.000 3/13608 670.0 0.322 0.404 0.744 -0.000 -0.031 -0.000 3/13608 680.0 0.317 0.398 0.733 -0.000 -0.030 -0.000 3/13608 690.0 0.313 0.392 0.722 -0.000 -0.030 -0.000 3/13608 700.0 0.308 0.387 0.712 -0.000 -0.029 -0.000 3/13608 710.0 0.304 0.381 0.702 -0.000 -0.029 -0.000 3/13608 720.0 0.300 0.376 0.692 -0.000 -0.029 -0.000 3/13608 730.0 0.296 0.371 0.682 -0.000 -0.028 -0.000 3/13608 740.0 0.292 0.366 0.673 -0.000 -0.028 -0.000 3/13608 750.0 0.288 0.361 0.664 -0.000 -0.027 -0.000 3/13608 760.0 0.284 0.356 0.655 -0.000 -0.027 -0.000 3/13608 770.0 0.280 0.351 0.647 -0.000 -0.027 -0.000 3/13608 780.0 0.277 0.347 0.639 -0.000 -0.026 -0.000 3/13608 790.0 0.273 0.343 0.630 -0.000 -0.026 -0.000 3/13608 800.0 0.270 0.338 0.622 -0.000 -0.026 -0.000 3/13608 810.0 0.267 0.334 0.615 -0.000 -0.025 -0.000 3/13608 820.0 0.263 0.330 0.607 -0.000 -0.025 -0.000 3/13608 830.0 0.260 0.326 0.600 -0.000 -0.025 -0.000 3/13608 840.0 0.257 0.322 0.593 -0.000 -0.024 -0.000 3/13608 850.0 0.254 0.318 0.586 -0.000 -0.024 -0.000 3/13608 860.0 0.251 0.315 0.579 -0.000 -0.024 -0.000 3/13608 870.0 0.248 0.311 0.572 -0.000 -0.024 -0.000 3/13608 880.0 0.245 0.307 0.566 -0.000 -0.023 -0.000 3/13608 890.0 0.243 0.304 0.559 -0.000 -0.023 -0.000 3/13608 900.0 0.240 0.301 0.553 -0.000 -0.023 -0.000 3/13608 910.0 0.237 0.297 0.547 -0.000 -0.023 -0.000 3/13608 920.0 0.235 0.294 0.541 -0.000 -0.022 -0.000 3/13608 930.0 0.232 0.291 0.535 -0.000 -0.022 -0.000 3/13608 940.0 0.230 0.288 0.530 -0.000 -0.022 -0.000 3/13608 950.0 0.227 0.285 0.524 -0.000 -0.022 -0.000 3/13608 960.0 0.225 0.282 0.518 -0.000 -0.021 -0.000 3/13608 970.0 0.223 0.279 0.513 -0.000 -0.021 -0.000 3/13608 980.0 0.220 0.276 0.508 -0.000 -0.021 -0.000 3/13608 990.0 0.218 0.273 0.503 -0.000 -0.021 -0.000 3/13608 1000.0 0.216 0.271 0.498 -0.000 -0.020 -0.000 3/13608 Thermal conductivity related properties were written into "kappa-m667.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 04:40:03]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|