----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 04:22:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.462197575277420 0.000000000000000 0.000000000000000 b 0.000000000000000 13.357115360000003 0.000000000000000 c -0.457960821855641 0.000000000000000 10.004203665938327 Atomic positions (fractional): *1 Cs 0.31901450660114 0.86854304416746 0.82511029495925 132.905 2 Cs 0.68098549339885 0.36854304416746 0.67488970504075 132.905 3 Cs 0.68098549339885 0.13145695583254 0.17488970504075 132.905 4 Cs 0.31901450660114 0.63145695583254 0.32511029495925 132.905 *5 Cs 0.77512788154725 0.65316309024131 0.96677435553989 132.905 6 Cs 0.22487211845275 0.15316309024131 0.53322564446011 132.905 7 Cs 0.22487211845275 0.34683690975869 0.03322564446011 132.905 8 Cs 0.77512788154725 0.84683690975869 0.46677435553989 132.905 *9 P 0.26816484061492 0.58277630182284 0.74396292228491 30.974 10 P 0.73183515938508 0.08277630182284 0.75603707771509 30.974 11 P 0.73183515938508 0.41722369817716 0.25603707771509 30.974 12 P 0.26816484061492 0.91722369817716 0.24396292228491 30.974 *13 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 14 Pd 0.00000000000000 0.50000000000000 0.50000000000000 106.420 *15 Se 0.80624108418627 0.92534971707909 0.82344415589411 78.960 16 Se 0.19375891581373 0.42534971707909 0.67655584410589 78.960 17 Se 0.19375891581373 0.07465028292091 0.17655584410589 78.960 18 Se 0.80624108418627 0.57465028292091 0.32344415589411 78.960 *19 Se 0.26616905740235 0.61010616834023 0.95713604356846 78.960 20 Se 0.73383094259765 0.11010616834023 0.54286395643154 78.960 21 Se 0.73383094259765 0.38989383165977 0.04286395643154 78.960 22 Se 0.26616905740235 0.88989383165977 0.45713604356846 78.960 *23 Se 0.02330801521735 0.84964003488697 0.13790936622149 78.960 24 Se 0.97669198478265 0.34964003488697 0.36209063377850 78.960 25 Se 0.97669198478265 0.15035996511303 0.86209063377851 78.960 26 Se 0.02330801521735 0.65035996511303 0.63790936622149 78.960 *27 Se 0.51943367189338 0.62952439558677 0.66133911644190 78.960 28 Se 0.48056632810662 0.12952439558677 0.83866088355810 78.960 29 Se 0.48056632810662 0.37047560441323 0.33866088355810 78.960 30 Se 0.51943367189338 0.87047560441323 0.16133911644190 78.960 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.462197575277420 0.000000000000000 0.000000000000000 b 0.000000000000000 13.357115360000003 0.000000000000000 c -0.457960821855641 0.000000000000000 10.004203665938327 Atomic positions (fractional): *1 Cs 0.31901450660114 0.86854304416746 0.82511029495925 132.905 > 1 2 Cs 0.68098549339885 0.36854304416746 0.67488970504075 132.905 > 2 3 Cs 0.68098549339885 0.13145695583254 0.17488970504075 132.905 > 3 4 Cs 0.31901450660114 0.63145695583254 0.32511029495925 132.905 > 4 *5 Cs 0.77512788154725 0.65316309024131 0.96677435553989 132.905 > 5 6 Cs 0.22487211845275 0.15316309024131 0.53322564446011 132.905 > 6 7 Cs 0.22487211845275 0.34683690975869 0.03322564446011 132.905 > 7 8 Cs 0.77512788154725 0.84683690975869 0.46677435553989 132.905 > 8 *9 P 0.26816484061492 0.58277630182284 0.74396292228491 30.974 > 9 10 P 0.73183515938508 0.08277630182284 0.75603707771509 30.974 > 10 11 P 0.73183515938508 0.41722369817716 0.25603707771509 30.974 > 11 12 P 0.26816484061492 0.91722369817716 0.24396292228491 30.974 > 12 *13 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 > 13 14 Pd 0.00000000000000 0.50000000000000 0.50000000000000 106.420 > 14 *15 Se 0.80624108418627 0.92534971707909 0.82344415589411 78.960 > 15 16 Se 0.19375891581373 0.42534971707909 0.67655584410589 78.960 > 16 17 Se 0.19375891581373 0.07465028292091 0.17655584410589 78.960 > 17 18 Se 0.80624108418627 0.57465028292091 0.32344415589411 78.960 > 18 *19 Se 0.26616905740235 0.61010616834023 0.95713604356846 78.960 > 19 20 Se 0.73383094259765 0.11010616834023 0.54286395643154 78.960 > 20 21 Se 0.73383094259765 0.38989383165977 0.04286395643154 78.960 > 21 22 Se 0.26616905740235 0.88989383165977 0.45713604356846 78.960 > 22 *23 Se 0.02330801521735 0.84964003488697 0.13790936622149 78.960 > 23 24 Se 0.97669198478265 0.34964003488697 0.36209063377850 78.960 > 24 25 Se 0.97669198478265 0.15035996511303 0.86209063377851 78.960 > 25 26 Se 0.02330801521735 0.65035996511303 0.63790936622149 78.960 > 26 *27 Se 0.51943367189338 0.62952439558677 0.66133911644190 78.960 > 27 28 Se 0.48056632810662 0.12952439558677 0.83866088355810 78.960 > 28 29 Se 0.48056632810662 0.37047560441323 0.33866088355810 78.960 > 29 30 Se 0.51943367189338 0.87047560441323 0.16133911644190 78.960 > 30 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.924395150554840 0.000000000000000 0.000000000000000 b 0.000000000000000 13.357115360000003 0.000000000000000 c -0.915921643711282 0.000000000000000 20.008407331876654 Atomic positions (fractional): *1 Cs 0.15950725330057 0.86854304416746 0.41255514747963 132.905 > 1 2 Cs 0.65950725330057 0.86854304416746 0.41255514747963 132.905 > 1 3 Cs 0.15950725330057 0.86854304416746 0.91255514747963 132.905 > 1 4 Cs 0.65950725330057 0.86854304416746 0.91255514747963 132.905 > 1 5 Cs 0.34049274669943 0.36854304416746 0.33744485252037 132.905 > 2 6 Cs 0.84049274669943 0.36854304416746 0.33744485252037 132.905 > 2 7 Cs 0.34049274669943 0.36854304416746 0.83744485252037 132.905 > 2 8 Cs 0.84049274669943 0.36854304416746 0.83744485252037 132.905 > 2 9 Cs 0.34049274669943 0.13145695583254 0.08744485252037 132.905 > 3 10 Cs 0.84049274669943 0.13145695583254 0.08744485252037 132.905 > 3 11 Cs 0.34049274669943 0.13145695583254 0.58744485252037 132.905 > 3 12 Cs 0.84049274669943 0.13145695583254 0.58744485252037 132.905 > 3 13 Cs 0.15950725330057 0.63145695583254 0.16255514747963 132.905 > 4 14 Cs 0.65950725330057 0.63145695583254 0.16255514747963 132.905 > 4 15 Cs 0.15950725330057 0.63145695583254 0.66255514747963 132.905 > 4 16 Cs 0.65950725330057 0.63145695583254 0.66255514747963 132.905 > 4 *17 Cs 0.38756394077363 0.65316309024131 0.48338717776995 132.905 > 5 18 Cs 0.88756394077363 0.65316309024131 0.48338717776995 132.905 > 5 19 Cs 0.38756394077363 0.65316309024131 0.98338717776995 132.905 > 5 20 Cs 0.88756394077363 0.65316309024131 0.98338717776995 132.905 > 5 21 Cs 0.11243605922637 0.15316309024131 0.26661282223005 132.905 > 6 22 Cs 0.61243605922637 0.15316309024131 0.26661282223005 132.905 > 6 23 Cs 0.11243605922637 0.15316309024131 0.76661282223005 132.905 > 6 24 Cs 0.61243605922637 0.15316309024131 0.76661282223005 132.905 > 6 25 Cs 0.11243605922637 0.34683690975869 0.01661282223005 132.905 > 7 26 Cs 0.61243605922637 0.34683690975869 0.01661282223005 132.905 > 7 27 Cs 0.11243605922637 0.34683690975869 0.51661282223005 132.905 > 7 28 Cs 0.61243605922637 0.34683690975869 0.51661282223005 132.905 > 7 29 Cs 0.38756394077363 0.84683690975869 0.23338717776995 132.905 > 8 30 Cs 0.88756394077363 0.84683690975869 0.23338717776995 132.905 > 8 31 Cs 0.38756394077363 0.84683690975869 0.73338717776995 132.905 > 8 32 Cs 0.88756394077363 0.84683690975869 0.73338717776995 132.905 > 8 *33 P 0.13408242030746 0.58277630182284 0.37198146114245 30.974 > 9 34 P 0.63408242030746 0.58277630182284 0.37198146114245 30.974 > 9 35 P 0.13408242030746 0.58277630182284 0.87198146114245 30.974 > 9 36 P 0.63408242030746 0.58277630182284 0.87198146114245 30.974 > 9 37 P 0.36591757969254 0.08277630182284 0.37801853885755 30.974 > 10 38 P 0.86591757969254 0.08277630182284 0.37801853885755 30.974 > 10 39 P 0.36591757969254 0.08277630182284 0.87801853885755 30.974 > 10 40 P 0.86591757969254 0.08277630182284 0.87801853885755 30.974 > 10 41 P 0.36591757969254 0.41722369817716 0.12801853885755 30.974 > 11 42 P 0.86591757969254 0.41722369817716 0.12801853885755 30.974 > 11 43 P 0.36591757969254 0.41722369817716 0.62801853885755 30.974 > 11 44 P 0.86591757969254 0.41722369817716 0.62801853885755 30.974 > 11 45 P 0.13408242030746 0.91722369817716 0.12198146114245 30.974 > 12 46 P 0.63408242030746 0.91722369817716 0.12198146114245 30.974 > 12 47 P 0.13408242030746 0.91722369817716 0.62198146114245 30.974 > 12 48 P 0.63408242030746 0.91722369817716 0.62198146114245 30.974 > 12 *49 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 > 13 50 Pd 0.50000000000000 0.00000000000000 0.00000000000000 106.420 > 13 51 Pd 0.00000000000000 0.00000000000000 0.50000000000000 106.420 > 13 52 Pd 0.50000000000000 0.00000000000000 0.50000000000000 106.420 > 13 53 Pd 0.00000000000000 0.50000000000000 0.25000000000000 106.420 > 14 54 Pd 0.50000000000000 0.50000000000000 0.25000000000000 106.420 > 14 55 Pd 0.00000000000000 0.50000000000000 0.75000000000000 106.420 > 14 56 Pd 0.50000000000000 0.50000000000000 0.75000000000000 106.420 > 14 *57 Se 0.40312054209314 0.92534971707909 0.41172207794706 78.960 > 15 58 Se 0.90312054209314 0.92534971707909 0.41172207794706 78.960 > 15 59 Se 0.40312054209314 0.92534971707909 0.91172207794706 78.960 > 15 60 Se 0.90312054209314 0.92534971707909 0.91172207794706 78.960 > 15 61 Se 0.09687945790686 0.42534971707909 0.33827792205294 78.960 > 16 62 Se 0.59687945790686 0.42534971707909 0.33827792205294 78.960 > 16 63 Se 0.09687945790686 0.42534971707909 0.83827792205294 78.960 > 16 64 Se 0.59687945790686 0.42534971707909 0.83827792205294 78.960 > 16 65 Se 0.09687945790686 0.07465028292091 0.08827792205294 78.960 > 17 66 Se 0.59687945790686 0.07465028292091 0.08827792205294 78.960 > 17 67 Se 0.09687945790686 0.07465028292091 0.58827792205294 78.960 > 17 68 Se 0.59687945790686 0.07465028292091 0.58827792205294 78.960 > 17 69 Se 0.40312054209314 0.57465028292091 0.16172207794706 78.960 > 18 70 Se 0.90312054209314 0.57465028292091 0.16172207794706 78.960 > 18 71 Se 0.40312054209314 0.57465028292091 0.66172207794706 78.960 > 18 72 Se 0.90312054209314 0.57465028292091 0.66172207794706 78.960 > 18 *73 Se 0.13308452870117 0.61010616834023 0.47856802178423 78.960 > 19 74 Se 0.63308452870117 0.61010616834023 0.47856802178423 78.960 > 19 75 Se 0.13308452870117 0.61010616834023 0.97856802178423 78.960 > 19 76 Se 0.63308452870117 0.61010616834023 0.97856802178423 78.960 > 19 77 Se 0.36691547129883 0.11010616834023 0.27143197821577 78.960 > 20 78 Se 0.86691547129883 0.11010616834023 0.27143197821577 78.960 > 20 79 Se 0.36691547129883 0.11010616834023 0.77143197821577 78.960 > 20 80 Se 0.86691547129883 0.11010616834023 0.77143197821577 78.960 > 20 81 Se 0.36691547129883 0.38989383165977 0.02143197821577 78.960 > 21 82 Se 0.86691547129883 0.38989383165977 0.02143197821577 78.960 > 21 83 Se 0.36691547129883 0.38989383165977 0.52143197821577 78.960 > 21 84 Se 0.86691547129883 0.38989383165977 0.52143197821577 78.960 > 21 85 Se 0.13308452870117 0.88989383165977 0.22856802178423 78.960 > 22 86 Se 0.63308452870117 0.88989383165977 0.22856802178423 78.960 > 22 87 Se 0.13308452870117 0.88989383165977 0.72856802178423 78.960 > 22 88 Se 0.63308452870117 0.88989383165977 0.72856802178423 78.960 > 22 *89 Se 0.01165400760868 0.84964003488697 0.06895468311075 78.960 > 23 90 Se 0.51165400760868 0.84964003488697 0.06895468311075 78.960 > 23 91 Se 0.01165400760868 0.84964003488697 0.56895468311075 78.960 > 23 92 Se 0.51165400760868 0.84964003488697 0.56895468311075 78.960 > 23 93 Se 0.48834599239132 0.34964003488697 0.18104531688925 78.960 > 24 94 Se 0.98834599239132 0.34964003488697 0.18104531688925 78.960 > 24 95 Se 0.48834599239132 0.34964003488697 0.68104531688925 78.960 > 24 96 Se 0.98834599239132 0.34964003488697 0.68104531688925 78.960 > 24 97 Se 0.48834599239132 0.15035996511303 0.43104531688925 78.960 > 25 98 Se 0.98834599239132 0.15035996511303 0.43104531688925 78.960 > 25 99 Se 0.48834599239132 0.15035996511303 0.93104531688925 78.960 > 25 100 Se 0.98834599239132 0.15035996511303 0.93104531688925 78.960 > 25 101 Se 0.01165400760868 0.65035996511303 0.31895468311075 78.960 > 26 102 Se 0.51165400760868 0.65035996511303 0.31895468311075 78.960 > 26 103 Se 0.01165400760868 0.65035996511303 0.81895468311075 78.960 > 26 104 Se 0.51165400760868 0.65035996511303 0.81895468311075 78.960 > 26 *105 Se 0.25971683594669 0.62952439558677 0.33066955822095 78.960 > 27 106 Se 0.75971683594669 0.62952439558677 0.33066955822095 78.960 > 27 107 Se 0.25971683594669 0.62952439558677 0.83066955822095 78.960 > 27 108 Se 0.75971683594669 0.62952439558677 0.83066955822095 78.960 > 27 109 Se 0.24028316405331 0.12952439558677 0.41933044177905 78.960 > 28 110 Se 0.74028316405331 0.12952439558677 0.41933044177905 78.960 > 28 111 Se 0.24028316405331 0.12952439558677 0.91933044177905 78.960 > 28 112 Se 0.74028316405331 0.12952439558677 0.91933044177905 78.960 > 28 113 Se 0.24028316405331 0.37047560441323 0.16933044177905 78.960 > 29 114 Se 0.74028316405331 0.37047560441323 0.16933044177905 78.960 > 29 115 Se 0.24028316405331 0.37047560441323 0.66933044177905 78.960 > 29 116 Se 0.74028316405331 0.37047560441323 0.66933044177905 78.960 > 29 117 Se 0.25971683594669 0.87047560441323 0.08066955822095 78.960 > 30 118 Se 0.75971683594669 0.87047560441323 0.08066955822095 78.960 > 30 119 Se 0.25971683594669 0.87047560441323 0.58066955822095 78.960 > 30 120 Se 0.75971683594669 0.87047560441323 0.58066955822095 78.960 > 30 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.2879421 0.0000000 0.5099630 0.0000000 4.5882409 0.0000000 0.5099591 0.0000000 5.2645805 -------------------------- Born effective charges -------------------------- 1 Cs 1.2095488 0.2411392 -0.1034982 0.0601602 1.4229735 0.1739321 0.0777128 0.2940033 1.3951016 2 Cs 1.2095488 -0.2411392 -0.1034982 -0.0601602 1.4229735 -0.1739321 0.0777128 -0.2940033 1.3951016 3 Cs 1.2095488 0.2411392 -0.1034982 0.0601602 1.4229735 0.1739321 0.0777128 0.2940033 1.3951016 4 Cs 1.2095488 -0.2411392 -0.1034982 -0.0601602 1.4229735 -0.1739321 0.0777128 -0.2940033 1.3951016 5 Cs 1.4889796 -0.0061813 0.1701412 0.0577044 1.3562082 0.0770351 -0.0492170 -0.1519048 1.3846246 6 Cs 1.4889796 0.0061813 0.1701412 -0.0577044 1.3562082 -0.0770351 -0.0492170 0.1519048 1.3846246 7 Cs 1.4889796 -0.0061813 0.1701412 0.0577044 1.3562082 0.0770351 -0.0492170 -0.1519048 1.3846246 8 Cs 1.4889796 0.0061813 0.1701412 -0.0577044 1.3562082 -0.0770351 -0.0492170 0.1519048 1.3846246 9 P 2.8114965 0.5821065 0.3610596 0.8604356 1.1852388 0.6695068 0.6106825 0.6073343 3.0809509 10 P 2.8114965 -0.5821065 0.3610596 -0.8604356 1.1852388 -0.6695068 0.6106825 -0.6073343 3.0809509 11 P 2.8114965 0.5821065 0.3610596 0.8604356 1.1852388 0.6695068 0.6106825 0.6073343 3.0809509 12 P 2.8114965 -0.5821065 0.3610596 -0.8604356 1.1852388 -0.6695068 0.6106825 -0.6073343 3.0809509 13 Pd -0.3401558 0.0800809 0.4335937 0.2074728 -0.1502939 -0.2684951 0.1551342 -0.0966130 0.0301702 14 Pd -0.3401558 -0.0800809 0.4335937 -0.2074728 -0.1502939 0.2684951 0.1551342 0.0966130 0.0301702 15 Se -0.9591427 -0.0143498 -0.3488149 0.2976324 -1.1274629 0.3314761 -0.5093164 -0.2609677 -1.0299522 16 Se -0.9591427 0.0143498 -0.3488149 -0.2976324 -1.1274629 -0.3314761 -0.5093164 0.2609677 -1.0299522 17 Se -0.9591427 -0.0143498 -0.3488149 0.2976324 -1.1274629 0.3314761 -0.5093164 -0.2609677 -1.0299522 18 Se -0.9591427 0.0143498 -0.3488149 -0.2976324 -1.1274629 -0.3314761 -0.5093164 0.2609677 -1.0299522 19 Se -0.9976714 -0.1448014 -0.0498498 -0.1591261 -0.7900786 -0.3826624 -0.0204001 -0.1402092 -2.6749362 20 Se -0.9976714 0.1448014 -0.0498498 0.1591261 -0.7900786 0.3826624 -0.0204001 0.1402092 -2.6749362 21 Se -0.9976714 -0.1448014 -0.0498498 -0.1591261 -0.7900786 -0.3826624 -0.0204001 -0.1402092 -2.6749362 22 Se -0.9976714 0.1448014 -0.0498498 0.1591261 -0.7900786 0.3826624 -0.0204001 0.1402092 -2.6749362 23 Se -1.3817070 -0.1820276 -0.6923713 -0.2126320 -0.9792087 0.1528131 -0.1577181 0.4171909 -0.9688997 24 Se -1.3817070 0.1820276 -0.6923713 0.2126320 -0.9792087 -0.1528131 -0.1577181 -0.4171909 -0.9688997 25 Se -1.3817070 -0.1820276 -0.6923713 -0.2126320 -0.9792087 0.1528131 -0.1577181 0.4171909 -0.9688997 26 Se -1.3817070 0.1820276 -0.6923713 0.2126320 -0.9792087 -0.1528131 -0.1577181 -0.4171909 -0.9688997 27 Se -2.0014258 -0.4329620 0.4465365 -0.5513111 -0.9925232 0.1402238 -0.0293109 0.1292214 -1.2019742 28 Se -2.0014258 0.4329620 0.4465365 0.5513111 -0.9925232 -0.1402238 -0.0293109 -0.1292214 -1.2019742 29 Se -2.0014258 -0.4329620 0.4465365 -0.5513111 -0.9925232 0.1402238 -0.0293109 0.1292214 -1.2019742 30 Se -2.0014258 0.4329620 0.4465365 0.5513111 -0.9925232 -0.1402238 -0.0293109 -0.1292214 -1.2019742 ---------------------------------------------------------------------------- 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: 360/360 Permutation basis: 16560/16560 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4194 Number of blocks in projector: 4194 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: 902 Use submatrix version of eigh solver. (1) Block: 500 / 902 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 902 / 902 (1) 388 eigenvectors found. (1) Complementary block size: 30 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 902 Use submatrix version of eigh solver. (1) Block: 500 / 902 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 902 / 902 (1) 388 eigenvectors found. (1) Complementary block size: 30 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 902 Use submatrix version of eigh solver. (1) Block: 500 / 902 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 485 eigenvectors found. (1) Block: 902 / 902 (1) 391 eigenvectors found. (1) Complementary block size: 26 (1) Compute compressed projector. (1) Use standard solver. (1) 11 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 496 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 496 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 496 Use standard eigh solver. Tree of FC basis block matrices: - (4194, 4123), data: False |-- (496, 488), data: True |-- (496, 488), data: True |-- (496, 488), data: True |-- (902, 887), data: False |-- (902, 11), data: (902, 26) @ (26, 11) |-- (402, 391), data: True |-- (500, 485), data: False |-- (500, 13), data: (500, 28) @ (28, 13) |-- (250, 237), data: True |-- (250, 235), data: True |-- (902, 886), data: False |-- (902, 14), data: (902, 30) @ (30, 14) |-- (402, 388), data: True |-- (500, 484), data: False |-- (500, 14), data: (500, 30) @ (30, 14) |-- (250, 236), data: True |-- (250, 234), data: True |-- (902, 886), data: False |-- (902, 14), data: (902, 30) @ (30, 14) |-- (402, 388), data: True |-- (500, 484), data: False |-- (500, 14), data: (500, 30) @ (30, 14) |-- (250, 236), data: True |-- (250, 234), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 960 - Time: 1.171 Solver_block: 200 / 960 - Time: 1.085 Solver_block: 300 / 960 - Time: 1.106 Solver_block: 400 / 960 - Time: 1.098 Solver_block: 500 / 960 - Time: 1.104 Solver_block: 600 / 960 - Time: 1.128 Solver_block: 700 / 960 - Time: 1.098 Solver_block: 800 / 960 - Time: 1.093 Solver_block: 900 / 960 - Time: 1.098 Solver_block: 960 / 960 - Time: 0.699 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 10.911 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 360/360 Permutation basis: 16560/16560 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4194 Number of blocks in projector: 4194 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: 902 Use submatrix version of eigh solver. (1) Block: 500 / 902 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 902 / 902 (1) 388 eigenvectors found. (1) Complementary block size: 30 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 902 Use submatrix version of eigh solver. (1) Block: 500 / 902 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 902 / 902 (1) 388 eigenvectors found. (1) Complementary block size: 30 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 902 Use submatrix version of eigh solver. (1) Block: 500 / 902 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 485 eigenvectors found. (1) Block: 902 / 902 (1) 391 eigenvectors found. (1) Complementary block size: 26 (1) Compute compressed projector. (1) Use standard solver. (1) 11 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 496 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 496 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 496 Use standard eigh solver. Tree of FC basis block matrices: - (4194, 4123), data: False |-- (496, 488), data: True |-- (496, 488), data: True |-- (496, 488), data: True |-- (902, 887), data: False |-- (902, 11), data: (902, 26) @ (26, 11) |-- (402, 391), data: True |-- (500, 485), data: False |-- (500, 13), data: (500, 28) @ (28, 13) |-- (250, 237), data: True |-- (250, 235), data: True |-- (902, 886), data: False |-- (902, 14), data: (902, 30) @ (30, 14) |-- (402, 388), data: True |-- (500, 484), data: False |-- (500, 14), data: (500, 30) @ (30, 14) |-- (250, 236), data: True |-- (250, 234), data: True |-- (902, 886), data: False |-- (902, 14), data: (902, 30) @ (30, 14) |-- (402, 388), data: True |-- (500, 484), data: False |-- (500, 14), data: (500, 30) @ (30, 14) |-- (250, 236), data: True |-- (250, 234), 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 04:23:43]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:23:43]------------------------- 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: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.462197575277420 0.000000000000000 0.000000000000000 b 0.000000000000000 13.357115360000003 0.000000000000000 c -0.457960821855641 0.000000000000000 10.004203665938327 Atomic positions (fractional): 1 Cs 0.31901450660114 0.86854304416746 0.82511029495925 132.905 2 Cs 0.68098549339885 0.36854304416746 0.67488970504075 132.905 3 Cs 0.68098549339885 0.13145695583254 0.17488970504075 132.905 4 Cs 0.31901450660114 0.63145695583254 0.32511029495925 132.905 5 Cs 0.77512788154725 0.65316309024131 0.96677435553989 132.905 6 Cs 0.22487211845275 0.15316309024131 0.53322564446011 132.905 7 Cs 0.22487211845275 0.34683690975869 0.03322564446011 132.905 8 Cs 0.77512788154725 0.84683690975869 0.46677435553989 132.905 9 P 0.26816484061492 0.58277630182284 0.74396292228491 30.974 10 P 0.73183515938508 0.08277630182284 0.75603707771509 30.974 11 P 0.73183515938508 0.41722369817716 0.25603707771509 30.974 12 P 0.26816484061492 0.91722369817716 0.24396292228491 30.974 13 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 14 Pd 0.00000000000000 0.50000000000000 0.50000000000000 106.420 15 Se 0.80624108418627 0.92534971707909 0.82344415589411 78.960 16 Se 0.19375891581373 0.42534971707909 0.67655584410589 78.960 17 Se 0.19375891581373 0.07465028292091 0.17655584410589 78.960 18 Se 0.80624108418627 0.57465028292091 0.32344415589411 78.960 19 Se 0.26616905740235 0.61010616834023 0.95713604356846 78.960 20 Se 0.73383094259765 0.11010616834023 0.54286395643154 78.960 21 Se 0.73383094259765 0.38989383165977 0.04286395643154 78.960 22 Se 0.26616905740235 0.88989383165977 0.45713604356846 78.960 23 Se 0.02330801521735 0.84964003488697 0.13790936622149 78.960 24 Se 0.97669198478265 0.34964003488697 0.36209063377850 78.960 25 Se 0.97669198478265 0.15035996511303 0.86209063377851 78.960 26 Se 0.02330801521735 0.65035996511303 0.63790936622149 78.960 27 Se 0.51943367189338 0.62952439558677 0.66133911644190 78.960 28 Se 0.48056632810662 0.12952439558677 0.83866088355810 78.960 29 Se 0.48056632810662 0.37047560441323 0.33866088355810 78.960 30 Se 0.51943367189338 0.87047560441323 0.16133911644190 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.924395150554840 0.000000000000000 0.000000000000000 b 0.000000000000000 13.357115360000003 0.000000000000000 c -0.915921643711282 0.000000000000000 20.008407331876654 Atomic positions (fractional): 1 Cs 0.15950725330057 0.86854304416746 0.41255514747963 132.905 > 1 2 Cs 0.65950725330057 0.86854304416746 0.41255514747963 132.905 > 1 3 Cs 0.15950725330057 0.86854304416746 0.91255514747963 132.905 > 1 4 Cs 0.65950725330057 0.86854304416746 0.91255514747963 132.905 > 1 5 Cs 0.34049274669943 0.36854304416746 0.33744485252037 132.905 > 5 6 Cs 0.84049274669943 0.36854304416746 0.33744485252037 132.905 > 5 7 Cs 0.34049274669943 0.36854304416746 0.83744485252037 132.905 > 5 8 Cs 0.84049274669943 0.36854304416746 0.83744485252037 132.905 > 5 9 Cs 0.34049274669943 0.13145695583254 0.08744485252037 132.905 > 9 10 Cs 0.84049274669943 0.13145695583254 0.08744485252037 132.905 > 9 11 Cs 0.34049274669943 0.13145695583254 0.58744485252037 132.905 > 9 12 Cs 0.84049274669943 0.13145695583254 0.58744485252037 132.905 > 9 13 Cs 0.15950725330057 0.63145695583254 0.16255514747963 132.905 > 13 14 Cs 0.65950725330057 0.63145695583254 0.16255514747963 132.905 > 13 15 Cs 0.15950725330057 0.63145695583254 0.66255514747963 132.905 > 13 16 Cs 0.65950725330057 0.63145695583254 0.66255514747963 132.905 > 13 17 Cs 0.38756394077363 0.65316309024131 0.48338717776995 132.905 > 17 18 Cs 0.88756394077363 0.65316309024131 0.48338717776995 132.905 > 17 19 Cs 0.38756394077363 0.65316309024131 0.98338717776995 132.905 > 17 20 Cs 0.88756394077363 0.65316309024131 0.98338717776995 132.905 > 17 21 Cs 0.11243605922637 0.15316309024131 0.26661282223005 132.905 > 21 22 Cs 0.61243605922637 0.15316309024131 0.26661282223005 132.905 > 21 23 Cs 0.11243605922637 0.15316309024131 0.76661282223005 132.905 > 21 24 Cs 0.61243605922637 0.15316309024131 0.76661282223005 132.905 > 21 25 Cs 0.11243605922637 0.34683690975869 0.01661282223005 132.905 > 25 26 Cs 0.61243605922637 0.34683690975869 0.01661282223005 132.905 > 25 27 Cs 0.11243605922637 0.34683690975869 0.51661282223005 132.905 > 25 28 Cs 0.61243605922637 0.34683690975869 0.51661282223005 132.905 > 25 29 Cs 0.38756394077363 0.84683690975869 0.23338717776995 132.905 > 29 30 Cs 0.88756394077363 0.84683690975869 0.23338717776995 132.905 > 29 31 Cs 0.38756394077363 0.84683690975869 0.73338717776995 132.905 > 29 32 Cs 0.88756394077363 0.84683690975869 0.73338717776995 132.905 > 29 33 P 0.13408242030746 0.58277630182284 0.37198146114245 30.974 > 33 34 P 0.63408242030746 0.58277630182284 0.37198146114245 30.974 > 33 35 P 0.13408242030746 0.58277630182284 0.87198146114245 30.974 > 33 36 P 0.63408242030746 0.58277630182284 0.87198146114245 30.974 > 33 37 P 0.36591757969254 0.08277630182284 0.37801853885755 30.974 > 37 38 P 0.86591757969254 0.08277630182284 0.37801853885755 30.974 > 37 39 P 0.36591757969254 0.08277630182284 0.87801853885755 30.974 > 37 40 P 0.86591757969254 0.08277630182284 0.87801853885755 30.974 > 37 41 P 0.36591757969254 0.41722369817716 0.12801853885755 30.974 > 41 42 P 0.86591757969254 0.41722369817716 0.12801853885755 30.974 > 41 43 P 0.36591757969254 0.41722369817716 0.62801853885755 30.974 > 41 44 P 0.86591757969254 0.41722369817716 0.62801853885755 30.974 > 41 45 P 0.13408242030746 0.91722369817716 0.12198146114245 30.974 > 45 46 P 0.63408242030746 0.91722369817716 0.12198146114245 30.974 > 45 47 P 0.13408242030746 0.91722369817716 0.62198146114245 30.974 > 45 48 P 0.63408242030746 0.91722369817716 0.62198146114245 30.974 > 45 49 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 > 49 50 Pd 0.50000000000000 0.00000000000000 0.00000000000000 106.420 > 49 51 Pd 0.00000000000000 0.00000000000000 0.50000000000000 106.420 > 49 52 Pd 0.50000000000000 0.00000000000000 0.50000000000000 106.420 > 49 53 Pd 0.00000000000000 0.50000000000000 0.25000000000000 106.420 > 53 54 Pd 0.50000000000000 0.50000000000000 0.25000000000000 106.420 > 53 55 Pd 0.00000000000000 0.50000000000000 0.75000000000000 106.420 > 53 56 Pd 0.50000000000000 0.50000000000000 0.75000000000000 106.420 > 53 57 Se 0.40312054209314 0.92534971707909 0.41172207794706 78.960 > 57 58 Se 0.90312054209314 0.92534971707909 0.41172207794706 78.960 > 57 59 Se 0.40312054209314 0.92534971707909 0.91172207794706 78.960 > 57 60 Se 0.90312054209314 0.92534971707909 0.91172207794706 78.960 > 57 61 Se 0.09687945790686 0.42534971707909 0.33827792205294 78.960 > 61 62 Se 0.59687945790686 0.42534971707909 0.33827792205294 78.960 > 61 63 Se 0.09687945790686 0.42534971707909 0.83827792205294 78.960 > 61 64 Se 0.59687945790686 0.42534971707909 0.83827792205294 78.960 > 61 65 Se 0.09687945790686 0.07465028292091 0.08827792205294 78.960 > 65 66 Se 0.59687945790686 0.07465028292091 0.08827792205294 78.960 > 65 67 Se 0.09687945790686 0.07465028292091 0.58827792205294 78.960 > 65 68 Se 0.59687945790686 0.07465028292091 0.58827792205294 78.960 > 65 69 Se 0.40312054209314 0.57465028292091 0.16172207794706 78.960 > 69 70 Se 0.90312054209314 0.57465028292091 0.16172207794706 78.960 > 69 71 Se 0.40312054209314 0.57465028292091 0.66172207794706 78.960 > 69 72 Se 0.90312054209314 0.57465028292091 0.66172207794706 78.960 > 69 73 Se 0.13308452870117 0.61010616834023 0.47856802178423 78.960 > 73 74 Se 0.63308452870117 0.61010616834023 0.47856802178423 78.960 > 73 75 Se 0.13308452870117 0.61010616834023 0.97856802178423 78.960 > 73 76 Se 0.63308452870117 0.61010616834023 0.97856802178423 78.960 > 73 77 Se 0.36691547129883 0.11010616834023 0.27143197821577 78.960 > 77 78 Se 0.86691547129883 0.11010616834023 0.27143197821577 78.960 > 77 79 Se 0.36691547129883 0.11010616834023 0.77143197821577 78.960 > 77 80 Se 0.86691547129883 0.11010616834023 0.77143197821577 78.960 > 77 81 Se 0.36691547129883 0.38989383165977 0.02143197821577 78.960 > 81 82 Se 0.86691547129883 0.38989383165977 0.02143197821577 78.960 > 81 83 Se 0.36691547129883 0.38989383165977 0.52143197821577 78.960 > 81 84 Se 0.86691547129883 0.38989383165977 0.52143197821577 78.960 > 81 85 Se 0.13308452870117 0.88989383165977 0.22856802178423 78.960 > 85 86 Se 0.63308452870117 0.88989383165977 0.22856802178423 78.960 > 85 87 Se 0.13308452870117 0.88989383165977 0.72856802178423 78.960 > 85 88 Se 0.63308452870117 0.88989383165977 0.72856802178423 78.960 > 85 89 Se 0.01165400760868 0.84964003488697 0.06895468311075 78.960 > 89 90 Se 0.51165400760868 0.84964003488697 0.06895468311075 78.960 > 89 91 Se 0.01165400760868 0.84964003488697 0.56895468311075 78.960 > 89 92 Se 0.51165400760868 0.84964003488697 0.56895468311075 78.960 > 89 93 Se 0.48834599239132 0.34964003488697 0.18104531688925 78.960 > 93 94 Se 0.98834599239132 0.34964003488697 0.18104531688925 78.960 > 93 95 Se 0.48834599239132 0.34964003488697 0.68104531688925 78.960 > 93 96 Se 0.98834599239132 0.34964003488697 0.68104531688925 78.960 > 93 97 Se 0.48834599239132 0.15035996511303 0.43104531688925 78.960 > 97 98 Se 0.98834599239132 0.15035996511303 0.43104531688925 78.960 > 97 99 Se 0.48834599239132 0.15035996511303 0.93104531688925 78.960 > 97 100 Se 0.98834599239132 0.15035996511303 0.93104531688925 78.960 > 97 101 Se 0.01165400760868 0.65035996511303 0.31895468311075 78.960 > 101 102 Se 0.51165400760868 0.65035996511303 0.31895468311075 78.960 > 101 103 Se 0.01165400760868 0.65035996511303 0.81895468311075 78.960 > 101 104 Se 0.51165400760868 0.65035996511303 0.81895468311075 78.960 > 101 105 Se 0.25971683594669 0.62952439558677 0.33066955822095 78.960 > 105 106 Se 0.75971683594669 0.62952439558677 0.33066955822095 78.960 > 105 107 Se 0.25971683594669 0.62952439558677 0.83066955822095 78.960 > 105 108 Se 0.75971683594669 0.62952439558677 0.83066955822095 78.960 > 105 109 Se 0.24028316405331 0.12952439558677 0.41933044177905 78.960 > 109 110 Se 0.74028316405331 0.12952439558677 0.41933044177905 78.960 > 109 111 Se 0.24028316405331 0.12952439558677 0.91933044177905 78.960 > 109 112 Se 0.74028316405331 0.12952439558677 0.91933044177905 78.960 > 109 113 Se 0.24028316405331 0.37047560441323 0.16933044177905 78.960 > 113 114 Se 0.74028316405331 0.37047560441323 0.16933044177905 78.960 > 113 115 Se 0.24028316405331 0.37047560441323 0.66933044177905 78.960 > 113 116 Se 0.74028316405331 0.37047560441323 0.66933044177905 78.960 > 113 117 Se 0.25971683594669 0.87047560441323 0.08066955822095 78.960 > 117 118 Se 0.75971683594669 0.87047560441323 0.08066955822095 78.960 > 117 119 Se 0.25971683594669 0.87047560441323 0.58066955822095 78.960 > 117 120 Se 0.75971683594669 0.87047560441323 0.58066955822095 78.960 > 117 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.2879421 0.0000000 0.5099630 0.0000000 4.5882409 0.0000000 0.5099591 0.0000000 5.2645805 -------------------------- Born effective charges -------------------------- 1 Cs 1.2095488 0.2411392 -0.1034982 0.0601602 1.4229735 0.1739321 0.0777128 0.2940033 1.3951016 2 Cs 1.2095488 -0.2411392 -0.1034982 -0.0601602 1.4229735 -0.1739321 0.0777128 -0.2940033 1.3951016 3 Cs 1.2095488 0.2411392 -0.1034982 0.0601602 1.4229735 0.1739321 0.0777128 0.2940033 1.3951016 4 Cs 1.2095488 -0.2411392 -0.1034982 -0.0601602 1.4229735 -0.1739321 0.0777128 -0.2940033 1.3951016 5 Cs 1.4889796 -0.0061813 0.1701412 0.0577044 1.3562082 0.0770351 -0.0492170 -0.1519048 1.3846246 6 Cs 1.4889796 0.0061813 0.1701412 -0.0577044 1.3562082 -0.0770351 -0.0492170 0.1519048 1.3846246 7 Cs 1.4889796 -0.0061813 0.1701412 0.0577044 1.3562082 0.0770351 -0.0492170 -0.1519048 1.3846246 8 Cs 1.4889796 0.0061813 0.1701412 -0.0577044 1.3562082 -0.0770351 -0.0492170 0.1519048 1.3846246 9 P 2.8114965 0.5821065 0.3610596 0.8604356 1.1852388 0.6695068 0.6106825 0.6073343 3.0809509 10 P 2.8114965 -0.5821065 0.3610596 -0.8604356 1.1852388 -0.6695068 0.6106825 -0.6073343 3.0809509 11 P 2.8114965 0.5821065 0.3610596 0.8604356 1.1852388 0.6695068 0.6106825 0.6073343 3.0809509 12 P 2.8114965 -0.5821065 0.3610596 -0.8604356 1.1852388 -0.6695068 0.6106825 -0.6073343 3.0809509 13 Pd -0.3401558 0.0800809 0.4335937 0.2074728 -0.1502939 -0.2684951 0.1551342 -0.0966130 0.0301702 14 Pd -0.3401558 -0.0800809 0.4335937 -0.2074728 -0.1502939 0.2684951 0.1551342 0.0966130 0.0301702 15 Se -0.9591427 -0.0143498 -0.3488149 0.2976324 -1.1274629 0.3314761 -0.5093164 -0.2609677 -1.0299522 16 Se -0.9591427 0.0143498 -0.3488149 -0.2976324 -1.1274629 -0.3314761 -0.5093164 0.2609677 -1.0299522 17 Se -0.9591427 -0.0143498 -0.3488149 0.2976324 -1.1274629 0.3314761 -0.5093164 -0.2609677 -1.0299522 18 Se -0.9591427 0.0143498 -0.3488149 -0.2976324 -1.1274629 -0.3314761 -0.5093164 0.2609677 -1.0299522 19 Se -0.9976714 -0.1448014 -0.0498498 -0.1591261 -0.7900786 -0.3826624 -0.0204001 -0.1402092 -2.6749362 20 Se -0.9976714 0.1448014 -0.0498498 0.1591261 -0.7900786 0.3826624 -0.0204001 0.1402092 -2.6749362 21 Se -0.9976714 -0.1448014 -0.0498498 -0.1591261 -0.7900786 -0.3826624 -0.0204001 -0.1402092 -2.6749362 22 Se -0.9976714 0.1448014 -0.0498498 0.1591261 -0.7900786 0.3826624 -0.0204001 0.1402092 -2.6749362 23 Se -1.3817070 -0.1820276 -0.6923713 -0.2126320 -0.9792087 0.1528131 -0.1577181 0.4171909 -0.9688997 24 Se -1.3817070 0.1820276 -0.6923713 0.2126320 -0.9792087 -0.1528131 -0.1577181 -0.4171909 -0.9688997 25 Se -1.3817070 -0.1820276 -0.6923713 -0.2126320 -0.9792087 0.1528131 -0.1577181 0.4171909 -0.9688997 26 Se -1.3817070 0.1820276 -0.6923713 0.2126320 -0.9792087 -0.1528131 -0.1577181 -0.4171909 -0.9688997 27 Se -2.0014258 -0.4329620 0.4465365 -0.5513111 -0.9925232 0.1402238 -0.0293109 0.1292214 -1.2019742 28 Se -2.0014258 0.4329620 0.4465365 0.5513111 -0.9925232 -0.1402238 -0.0293109 -0.1292214 -1.2019742 29 Se -2.0014258 -0.4329620 0.4465365 -0.5513111 -0.9925232 0.1402238 -0.0293109 0.1292214 -1.2019742 30 Se -2.0014258 0.4329620 0.4465365 0.5513111 -0.9925232 -0.1402238 -0.0293109 -0.1292214 -1.2019742 ---------------------------------------------------------------------------- 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] [-0.0005 0.0000 0.0100] [ 0.0005 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0005 0.0000 0.0100] [ 0.0005 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0005 0.0000 0.0100] [ 0.0005 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] [-0.0005 0.0000 0.0100] [ 0.0005 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] [-0.0005 0.0000 0.0100] [ 0.0005 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0005 0.0000 0.0100] [ 0.0005 0.0000 -0.0100] Computing fc3[ 89, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0005 0.0000 0.0100] [ 0.0005 0.0000 -0.0100] Computing fc3[ 105, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0005 0.0000 0.0100] [ 0.0005 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000001 (yyy) 0.00000001 (yyy) 0.00000001 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000007 (xz) 0.00000007 (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 04:24:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:24:23]------------------------- 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: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.462197575277420 0.000000000000000 0.000000000000000 b 0.000000000000000 13.357115360000003 0.000000000000000 c -0.457960821855641 0.000000000000000 10.004203665938327 Atomic positions (fractional): 1 Cs 0.31901450660114 0.86854304416746 0.82511029495925 132.905 2 Cs 0.68098549339885 0.36854304416746 0.67488970504075 132.905 3 Cs 0.68098549339885 0.13145695583254 0.17488970504075 132.905 4 Cs 0.31901450660114 0.63145695583254 0.32511029495925 132.905 5 Cs 0.77512788154725 0.65316309024131 0.96677435553989 132.905 6 Cs 0.22487211845275 0.15316309024131 0.53322564446011 132.905 7 Cs 0.22487211845275 0.34683690975869 0.03322564446011 132.905 8 Cs 0.77512788154725 0.84683690975869 0.46677435553989 132.905 9 P 0.26816484061492 0.58277630182284 0.74396292228491 30.974 10 P 0.73183515938508 0.08277630182284 0.75603707771509 30.974 11 P 0.73183515938508 0.41722369817716 0.25603707771509 30.974 12 P 0.26816484061492 0.91722369817716 0.24396292228491 30.974 13 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 14 Pd 0.00000000000000 0.50000000000000 0.50000000000000 106.420 15 Se 0.80624108418627 0.92534971707909 0.82344415589411 78.960 16 Se 0.19375891581373 0.42534971707909 0.67655584410589 78.960 17 Se 0.19375891581373 0.07465028292091 0.17655584410589 78.960 18 Se 0.80624108418627 0.57465028292091 0.32344415589411 78.960 19 Se 0.26616905740235 0.61010616834023 0.95713604356846 78.960 20 Se 0.73383094259765 0.11010616834023 0.54286395643154 78.960 21 Se 0.73383094259765 0.38989383165977 0.04286395643154 78.960 22 Se 0.26616905740235 0.88989383165977 0.45713604356846 78.960 23 Se 0.02330801521735 0.84964003488697 0.13790936622149 78.960 24 Se 0.97669198478265 0.34964003488697 0.36209063377850 78.960 25 Se 0.97669198478265 0.15035996511303 0.86209063377851 78.960 26 Se 0.02330801521735 0.65035996511303 0.63790936622149 78.960 27 Se 0.51943367189338 0.62952439558677 0.66133911644190 78.960 28 Se 0.48056632810662 0.12952439558677 0.83866088355810 78.960 29 Se 0.48056632810662 0.37047560441323 0.33866088355810 78.960 30 Se 0.51943367189338 0.87047560441323 0.16133911644190 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.924395150554840 0.000000000000000 0.000000000000000 b 0.000000000000000 13.357115360000003 0.000000000000000 c -0.915921643711282 0.000000000000000 20.008407331876654 Atomic positions (fractional): 1 Cs 0.15950725330057 0.86854304416746 0.41255514747963 132.905 > 1 2 Cs 0.65950725330057 0.86854304416746 0.41255514747963 132.905 > 1 3 Cs 0.15950725330057 0.86854304416746 0.91255514747963 132.905 > 1 4 Cs 0.65950725330057 0.86854304416746 0.91255514747963 132.905 > 1 5 Cs 0.34049274669943 0.36854304416746 0.33744485252037 132.905 > 5 6 Cs 0.84049274669943 0.36854304416746 0.33744485252037 132.905 > 5 7 Cs 0.34049274669943 0.36854304416746 0.83744485252037 132.905 > 5 8 Cs 0.84049274669943 0.36854304416746 0.83744485252037 132.905 > 5 9 Cs 0.34049274669943 0.13145695583254 0.08744485252037 132.905 > 9 10 Cs 0.84049274669943 0.13145695583254 0.08744485252037 132.905 > 9 11 Cs 0.34049274669943 0.13145695583254 0.58744485252037 132.905 > 9 12 Cs 0.84049274669943 0.13145695583254 0.58744485252037 132.905 > 9 13 Cs 0.15950725330057 0.63145695583254 0.16255514747963 132.905 > 13 14 Cs 0.65950725330057 0.63145695583254 0.16255514747963 132.905 > 13 15 Cs 0.15950725330057 0.63145695583254 0.66255514747963 132.905 > 13 16 Cs 0.65950725330057 0.63145695583254 0.66255514747963 132.905 > 13 17 Cs 0.38756394077363 0.65316309024131 0.48338717776995 132.905 > 17 18 Cs 0.88756394077363 0.65316309024131 0.48338717776995 132.905 > 17 19 Cs 0.38756394077363 0.65316309024131 0.98338717776995 132.905 > 17 20 Cs 0.88756394077363 0.65316309024131 0.98338717776995 132.905 > 17 21 Cs 0.11243605922637 0.15316309024131 0.26661282223005 132.905 > 21 22 Cs 0.61243605922637 0.15316309024131 0.26661282223005 132.905 > 21 23 Cs 0.11243605922637 0.15316309024131 0.76661282223005 132.905 > 21 24 Cs 0.61243605922637 0.15316309024131 0.76661282223005 132.905 > 21 25 Cs 0.11243605922637 0.34683690975869 0.01661282223005 132.905 > 25 26 Cs 0.61243605922637 0.34683690975869 0.01661282223005 132.905 > 25 27 Cs 0.11243605922637 0.34683690975869 0.51661282223005 132.905 > 25 28 Cs 0.61243605922637 0.34683690975869 0.51661282223005 132.905 > 25 29 Cs 0.38756394077363 0.84683690975869 0.23338717776995 132.905 > 29 30 Cs 0.88756394077363 0.84683690975869 0.23338717776995 132.905 > 29 31 Cs 0.38756394077363 0.84683690975869 0.73338717776995 132.905 > 29 32 Cs 0.88756394077363 0.84683690975869 0.73338717776995 132.905 > 29 33 P 0.13408242030746 0.58277630182284 0.37198146114245 30.974 > 33 34 P 0.63408242030746 0.58277630182284 0.37198146114245 30.974 > 33 35 P 0.13408242030746 0.58277630182284 0.87198146114245 30.974 > 33 36 P 0.63408242030746 0.58277630182284 0.87198146114245 30.974 > 33 37 P 0.36591757969254 0.08277630182284 0.37801853885755 30.974 > 37 38 P 0.86591757969254 0.08277630182284 0.37801853885755 30.974 > 37 39 P 0.36591757969254 0.08277630182284 0.87801853885755 30.974 > 37 40 P 0.86591757969254 0.08277630182284 0.87801853885755 30.974 > 37 41 P 0.36591757969254 0.41722369817716 0.12801853885755 30.974 > 41 42 P 0.86591757969254 0.41722369817716 0.12801853885755 30.974 > 41 43 P 0.36591757969254 0.41722369817716 0.62801853885755 30.974 > 41 44 P 0.86591757969254 0.41722369817716 0.62801853885755 30.974 > 41 45 P 0.13408242030746 0.91722369817716 0.12198146114245 30.974 > 45 46 P 0.63408242030746 0.91722369817716 0.12198146114245 30.974 > 45 47 P 0.13408242030746 0.91722369817716 0.62198146114245 30.974 > 45 48 P 0.63408242030746 0.91722369817716 0.62198146114245 30.974 > 45 49 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 > 49 50 Pd 0.50000000000000 0.00000000000000 0.00000000000000 106.420 > 49 51 Pd 0.00000000000000 0.00000000000000 0.50000000000000 106.420 > 49 52 Pd 0.50000000000000 0.00000000000000 0.50000000000000 106.420 > 49 53 Pd 0.00000000000000 0.50000000000000 0.25000000000000 106.420 > 53 54 Pd 0.50000000000000 0.50000000000000 0.25000000000000 106.420 > 53 55 Pd 0.00000000000000 0.50000000000000 0.75000000000000 106.420 > 53 56 Pd 0.50000000000000 0.50000000000000 0.75000000000000 106.420 > 53 57 Se 0.40312054209314 0.92534971707909 0.41172207794706 78.960 > 57 58 Se 0.90312054209314 0.92534971707909 0.41172207794706 78.960 > 57 59 Se 0.40312054209314 0.92534971707909 0.91172207794706 78.960 > 57 60 Se 0.90312054209314 0.92534971707909 0.91172207794706 78.960 > 57 61 Se 0.09687945790686 0.42534971707909 0.33827792205294 78.960 > 61 62 Se 0.59687945790686 0.42534971707909 0.33827792205294 78.960 > 61 63 Se 0.09687945790686 0.42534971707909 0.83827792205294 78.960 > 61 64 Se 0.59687945790686 0.42534971707909 0.83827792205294 78.960 > 61 65 Se 0.09687945790686 0.07465028292091 0.08827792205294 78.960 > 65 66 Se 0.59687945790686 0.07465028292091 0.08827792205294 78.960 > 65 67 Se 0.09687945790686 0.07465028292091 0.58827792205294 78.960 > 65 68 Se 0.59687945790686 0.07465028292091 0.58827792205294 78.960 > 65 69 Se 0.40312054209314 0.57465028292091 0.16172207794706 78.960 > 69 70 Se 0.90312054209314 0.57465028292091 0.16172207794706 78.960 > 69 71 Se 0.40312054209314 0.57465028292091 0.66172207794706 78.960 > 69 72 Se 0.90312054209314 0.57465028292091 0.66172207794706 78.960 > 69 73 Se 0.13308452870117 0.61010616834023 0.47856802178423 78.960 > 73 74 Se 0.63308452870117 0.61010616834023 0.47856802178423 78.960 > 73 75 Se 0.13308452870117 0.61010616834023 0.97856802178423 78.960 > 73 76 Se 0.63308452870117 0.61010616834023 0.97856802178423 78.960 > 73 77 Se 0.36691547129883 0.11010616834023 0.27143197821577 78.960 > 77 78 Se 0.86691547129883 0.11010616834023 0.27143197821577 78.960 > 77 79 Se 0.36691547129883 0.11010616834023 0.77143197821577 78.960 > 77 80 Se 0.86691547129883 0.11010616834023 0.77143197821577 78.960 > 77 81 Se 0.36691547129883 0.38989383165977 0.02143197821577 78.960 > 81 82 Se 0.86691547129883 0.38989383165977 0.02143197821577 78.960 > 81 83 Se 0.36691547129883 0.38989383165977 0.52143197821577 78.960 > 81 84 Se 0.86691547129883 0.38989383165977 0.52143197821577 78.960 > 81 85 Se 0.13308452870117 0.88989383165977 0.22856802178423 78.960 > 85 86 Se 0.63308452870117 0.88989383165977 0.22856802178423 78.960 > 85 87 Se 0.13308452870117 0.88989383165977 0.72856802178423 78.960 > 85 88 Se 0.63308452870117 0.88989383165977 0.72856802178423 78.960 > 85 89 Se 0.01165400760868 0.84964003488697 0.06895468311075 78.960 > 89 90 Se 0.51165400760868 0.84964003488697 0.06895468311075 78.960 > 89 91 Se 0.01165400760868 0.84964003488697 0.56895468311075 78.960 > 89 92 Se 0.51165400760868 0.84964003488697 0.56895468311075 78.960 > 89 93 Se 0.48834599239132 0.34964003488697 0.18104531688925 78.960 > 93 94 Se 0.98834599239132 0.34964003488697 0.18104531688925 78.960 > 93 95 Se 0.48834599239132 0.34964003488697 0.68104531688925 78.960 > 93 96 Se 0.98834599239132 0.34964003488697 0.68104531688925 78.960 > 93 97 Se 0.48834599239132 0.15035996511303 0.43104531688925 78.960 > 97 98 Se 0.98834599239132 0.15035996511303 0.43104531688925 78.960 > 97 99 Se 0.48834599239132 0.15035996511303 0.93104531688925 78.960 > 97 100 Se 0.98834599239132 0.15035996511303 0.93104531688925 78.960 > 97 101 Se 0.01165400760868 0.65035996511303 0.31895468311075 78.960 > 101 102 Se 0.51165400760868 0.65035996511303 0.31895468311075 78.960 > 101 103 Se 0.01165400760868 0.65035996511303 0.81895468311075 78.960 > 101 104 Se 0.51165400760868 0.65035996511303 0.81895468311075 78.960 > 101 105 Se 0.25971683594669 0.62952439558677 0.33066955822095 78.960 > 105 106 Se 0.75971683594669 0.62952439558677 0.33066955822095 78.960 > 105 107 Se 0.25971683594669 0.62952439558677 0.83066955822095 78.960 > 105 108 Se 0.75971683594669 0.62952439558677 0.83066955822095 78.960 > 105 109 Se 0.24028316405331 0.12952439558677 0.41933044177905 78.960 > 109 110 Se 0.74028316405331 0.12952439558677 0.41933044177905 78.960 > 109 111 Se 0.24028316405331 0.12952439558677 0.91933044177905 78.960 > 109 112 Se 0.74028316405331 0.12952439558677 0.91933044177905 78.960 > 109 113 Se 0.24028316405331 0.37047560441323 0.16933044177905 78.960 > 113 114 Se 0.74028316405331 0.37047560441323 0.16933044177905 78.960 > 113 115 Se 0.24028316405331 0.37047560441323 0.66933044177905 78.960 > 113 116 Se 0.74028316405331 0.37047560441323 0.66933044177905 78.960 > 113 117 Se 0.25971683594669 0.87047560441323 0.08066955822095 78.960 > 117 118 Se 0.75971683594669 0.87047560441323 0.08066955822095 78.960 > 117 119 Se 0.25971683594669 0.87047560441323 0.58066955822095 78.960 > 117 120 Se 0.75971683594669 0.87047560441323 0.58066955822095 78.960 > 117 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.2879421 0.0000000 0.5099630 0.0000000 4.5882409 0.0000000 0.5099591 0.0000000 5.2645805 -------------------------- Born effective charges -------------------------- 1 Cs 1.2095488 0.2411392 -0.1034982 0.0601602 1.4229735 0.1739321 0.0777128 0.2940033 1.3951016 2 Cs 1.2095488 -0.2411392 -0.1034982 -0.0601602 1.4229735 -0.1739321 0.0777128 -0.2940033 1.3951016 3 Cs 1.2095488 0.2411392 -0.1034982 0.0601602 1.4229735 0.1739321 0.0777128 0.2940033 1.3951016 4 Cs 1.2095488 -0.2411392 -0.1034982 -0.0601602 1.4229735 -0.1739321 0.0777128 -0.2940033 1.3951016 5 Cs 1.4889796 -0.0061813 0.1701412 0.0577044 1.3562082 0.0770351 -0.0492170 -0.1519048 1.3846246 6 Cs 1.4889796 0.0061813 0.1701412 -0.0577044 1.3562082 -0.0770351 -0.0492170 0.1519048 1.3846246 7 Cs 1.4889796 -0.0061813 0.1701412 0.0577044 1.3562082 0.0770351 -0.0492170 -0.1519048 1.3846246 8 Cs 1.4889796 0.0061813 0.1701412 -0.0577044 1.3562082 -0.0770351 -0.0492170 0.1519048 1.3846246 9 P 2.8114965 0.5821065 0.3610596 0.8604356 1.1852388 0.6695068 0.6106825 0.6073343 3.0809509 10 P 2.8114965 -0.5821065 0.3610596 -0.8604356 1.1852388 -0.6695068 0.6106825 -0.6073343 3.0809509 11 P 2.8114965 0.5821065 0.3610596 0.8604356 1.1852388 0.6695068 0.6106825 0.6073343 3.0809509 12 P 2.8114965 -0.5821065 0.3610596 -0.8604356 1.1852388 -0.6695068 0.6106825 -0.6073343 3.0809509 13 Pd -0.3401558 0.0800809 0.4335937 0.2074728 -0.1502939 -0.2684951 0.1551342 -0.0966130 0.0301702 14 Pd -0.3401558 -0.0800809 0.4335937 -0.2074728 -0.1502939 0.2684951 0.1551342 0.0966130 0.0301702 15 Se -0.9591427 -0.0143498 -0.3488149 0.2976324 -1.1274629 0.3314761 -0.5093164 -0.2609677 -1.0299522 16 Se -0.9591427 0.0143498 -0.3488149 -0.2976324 -1.1274629 -0.3314761 -0.5093164 0.2609677 -1.0299522 17 Se -0.9591427 -0.0143498 -0.3488149 0.2976324 -1.1274629 0.3314761 -0.5093164 -0.2609677 -1.0299522 18 Se -0.9591427 0.0143498 -0.3488149 -0.2976324 -1.1274629 -0.3314761 -0.5093164 0.2609677 -1.0299522 19 Se -0.9976714 -0.1448014 -0.0498498 -0.1591261 -0.7900786 -0.3826624 -0.0204001 -0.1402092 -2.6749362 20 Se -0.9976714 0.1448014 -0.0498498 0.1591261 -0.7900786 0.3826624 -0.0204001 0.1402092 -2.6749362 21 Se -0.9976714 -0.1448014 -0.0498498 -0.1591261 -0.7900786 -0.3826624 -0.0204001 -0.1402092 -2.6749362 22 Se -0.9976714 0.1448014 -0.0498498 0.1591261 -0.7900786 0.3826624 -0.0204001 0.1402092 -2.6749362 23 Se -1.3817070 -0.1820276 -0.6923713 -0.2126320 -0.9792087 0.1528131 -0.1577181 0.4171909 -0.9688997 24 Se -1.3817070 0.1820276 -0.6923713 0.2126320 -0.9792087 -0.1528131 -0.1577181 -0.4171909 -0.9688997 25 Se -1.3817070 -0.1820276 -0.6923713 -0.2126320 -0.9792087 0.1528131 -0.1577181 0.4171909 -0.9688997 26 Se -1.3817070 0.1820276 -0.6923713 0.2126320 -0.9792087 -0.1528131 -0.1577181 -0.4171909 -0.9688997 27 Se -2.0014258 -0.4329620 0.4465365 -0.5513111 -0.9925232 0.1402238 -0.0293109 0.1292214 -1.2019742 28 Se -2.0014258 0.4329620 0.4465365 0.5513111 -0.9925232 -0.1402238 -0.0293109 -0.1292214 -1.2019742 29 Se -2.0014258 -0.4329620 0.4465365 -0.5513111 -0.9925232 0.1402238 -0.0293109 0.1292214 -1.2019742 30 Se -2.0014258 0.4329620 0.4465365 0.5513111 -0.9925232 -0.1402238 -0.0293109 -0.1292214 -1.2019742 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (yyy) 0.00000001 (yyy) 0.00000001 (yyy) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 4 5 ] 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: 0.42, Number of G-points: 295, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/54) ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.467 ( 0.000 0.000 0.000) 0.000 0.561 ( 0.000 0.000 0.000) 0.000 0.619 ( 0.000 0.000 0.000) 0.000 0.707 ( 0.000 0.000 0.000) 0.000 0.803 ( 0.000 0.000 0.000) 0.000 0.835 ( 0.000 0.000 0.000) 0.000 0.868 ( 0.000 0.000 0.000) 0.000 0.921 ( 0.000 0.000 0.000) 0.000 1.039 ( 0.000 0.000 0.000) 0.000 1.086 ( 0.000 0.000 0.000) 0.000 1.138 ( 0.000 0.000 0.000) 0.000 1.155 ( 0.000 0.000 0.000) 0.000 1.184 ( 0.000 0.000 0.000) 0.000 1.210 ( 0.000 0.000 0.000) 0.000 1.300 ( 0.000 0.000 0.000) 0.000 1.308 ( 0.000 0.000 0.000) 0.000 1.313 ( 0.000 0.000 0.000) 0.000 1.366 ( 0.000 0.000 0.000) 0.000 1.419 ( 0.000 0.000 0.000) 0.000 1.446 ( 0.000 0.000 0.000) 0.000 1.460 ( 0.000 0.000 0.000) 0.000 1.504 ( 0.000 0.000 0.000) 0.000 1.527 ( 0.000 0.000 0.000) 0.000 1.605 ( 0.000 0.000 0.000) 0.000 1.638 ( 0.000 0.000 0.000) 0.000 1.655 ( 0.000 0.000 0.000) 0.000 1.674 ( 0.000 0.000 0.000) 0.000 1.736 ( 0.000 0.000 0.000) 0.000 1.766 ( 0.000 0.000 0.000) 0.000 1.781 ( 0.000 0.000 0.000) 0.000 1.865 ( 0.000 0.000 0.000) 0.000 1.874 ( 0.000 0.000 0.000) 0.000 1.875 ( 0.000 0.000 0.000) 0.000 1.905 ( 0.000 0.000 0.000) 0.000 1.929 ( 0.000 0.000 0.000) 0.000 1.987 ( 0.000 0.000 0.000) 0.000 2.044 ( 0.000 0.000 0.000) 0.000 2.135 ( 0.000 0.000 0.000) 0.000 2.235 ( 0.000 0.000 0.000) 0.000 2.236 ( 0.000 0.000 0.000) 0.000 2.241 ( 0.000 0.000 0.000) 0.000 2.539 ( 0.000 0.000 0.000) 0.000 2.543 ( 0.000 0.000 0.000) 0.000 2.683 ( 0.000 0.000 0.000) 0.000 2.705 ( 0.000 0.000 0.000) 0.000 2.709 ( 0.000 0.000 0.000) 0.000 2.720 ( 0.000 0.000 0.000) 0.000 2.993 ( 0.000 0.000 0.000) 0.000 3.011 ( 0.000 0.000 0.000) 0.000 3.349 ( 0.000 0.000 0.000) 0.000 3.350 ( 0.000 0.000 0.000) 0.000 3.754 ( 0.000 0.000 0.000) 0.000 3.830 ( 0.000 0.000 0.000) 0.000 4.051 ( 0.000 0.000 0.000) 0.000 4.057 ( 0.000 0.000 0.000) 0.000 4.067 ( 0.000 0.000 0.000) 0.000 4.099 ( 0.000 0.000 0.000) 0.000 4.127 ( 0.000 0.000 0.000) 0.000 4.130 ( 0.000 0.000 0.000) 0.000 4.179 ( 0.000 0.000 0.000) 0.000 4.180 ( 0.000 0.000 0.000) 0.000 4.756 ( 0.000 0.000 0.000) 0.000 4.766 ( 0.000 0.000 0.000) 0.000 5.178 ( 0.000 0.000 0.000) 0.000 5.185 ( 0.000 0.000 0.000) 0.000 5.843 ( 0.000 0.000 0.000) 0.000 5.856 ( 0.000 0.000 0.000) 0.000 6.812 ( 0.000 0.000 0.000) 0.000 6.820 ( 0.000 0.000 0.000) 0.000 6.893 ( 0.000 0.000 0.000) 0.000 6.898 ( 0.000 0.000 0.000) 0.000 7.278 ( 0.000 0.000 0.000) 0.000 7.287 ( 0.000 0.000 0.000) 0.000 7.438 ( 0.000 0.000 0.000) 0.000 7.439 ( 0.000 0.000 0.000) 0.000 11.283 ( 0.000 0.000 0.000) 0.000 11.382 ( 0.000 0.000 0.000) 0.000 11.448 ( 0.000 0.000 0.000) 0.000 11.468 ( 0.000 0.000 0.000) 0.000 13.007 ( 0.000 0.000 0.000) 0.000 13.041 ( 0.000 0.000 0.000) 0.000 13.058 ( 0.000 0.000 0.000) 0.000 13.155 ( 0.000 0.000 0.000) 0.000 13.731 ( 0.000 0.000 0.000) 0.000 13.878 ( 0.000 0.000 0.000) 0.000 13.898 ( 0.000 0.000 0.000) 0.000 14.091 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/54) ======================= q-point: ( 0.14 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.191 ( 10.223 0.000 0.760) 10.251 0.217 ( 11.613 0.000 9.282) 14.867 0.432 ( 21.417 0.000 3.312) 21.672 0.576 ( 9.391 0.000 -1.388) 9.493 0.603 ( 3.944 0.000 -0.597) 3.989 0.683 ( 5.196 0.000 -1.874) 5.523 0.770 ( 5.855 0.000 0.068) 5.855 0.840 ( 0.916 0.000 -1.768) 1.991 0.853 ( 5.351 0.000 0.751) 5.404 0.881 ( 1.179 0.000 -0.627) 1.336 0.965 ( 2.510 0.000 1.954) 3.181 1.041 ( -2.658 0.000 -2.242) 3.477 1.051 ( 0.289 0.000 1.969) 1.990 1.162 ( 3.428 0.000 3.727) 5.064 1.172 ( 0.062 0.000 1.354) 1.356 1.204 ( 2.113 0.000 -1.842) 2.803 1.218 ( -2.286 0.000 1.775) 2.894 1.250 ( -1.820 0.000 -1.962) 2.676 1.320 ( 0.579 0.000 2.251) 2.324 1.323 ( 0.790 0.000 -1.887) 2.045 1.382 ( -0.494 0.000 2.451) 2.500 1.406 ( -1.414 0.000 -1.273) 1.903 1.440 ( -1.778 0.000 3.911) 4.296 1.444 ( -0.337 0.000 0.552) 0.647 1.525 ( 0.702 0.000 1.284) 1.463 1.564 ( 2.608 0.000 -0.220) 2.617 1.593 ( -0.550 0.000 0.513) 0.752 1.600 ( -1.885 0.000 1.668) 2.517 1.677 ( -1.442 0.000 -1.467) 2.057 1.689 ( 0.731 0.000 -2.096) 2.220 1.745 ( -0.800 0.000 -0.529) 0.960 1.765 ( 0.239 0.000 -1.651) 1.668 1.797 ( -4.393 0.000 0.640) 4.440 1.817 ( -3.557 0.000 0.627) 3.612 1.855 ( -2.745 0.000 0.573) 2.804 1.917 ( -0.452 0.000 -8.039) 8.052 1.930 ( 0.699 0.000 -1.810) 1.941 1.975 ( 3.396 0.000 0.684) 3.465 2.046 ( 0.357 0.000 -1.188) 1.240 2.063 ( -1.227 0.000 -8.628) 8.714 2.151 ( 1.425 0.000 -0.006) 1.425 2.231 ( -0.336 0.000 -0.700) 0.777 2.253 ( 1.138 0.000 0.411) 1.210 2.277 ( 0.035 0.000 6.130) 6.130 2.523 ( -1.539 0.000 -0.336) 1.575 2.538 ( -0.473 0.000 -0.830) 0.956 2.676 ( -1.980 0.000 -0.767) 2.123 2.680 ( -0.156 0.000 -0.185) 0.242 2.711 ( 0.379 0.000 1.660) 1.703 2.748 ( 0.382 0.000 1.327) 1.381 3.004 ( 0.957 0.000 0.163) 0.971 3.020 ( 0.869 0.000 0.146) 0.882 3.351 ( 0.148 0.000 -0.422) 0.447 3.353 ( -0.376 0.000 -0.502) 0.627 3.768 ( 1.245 0.000 0.488) 1.337 3.830 ( 0.054 0.000 -0.229) 0.235 4.037 ( -1.351 0.000 -0.392) 1.407 4.038 ( -1.829 0.000 0.037) 1.829 4.052 ( -1.683 0.000 -0.140) 1.689 4.087 ( -1.273 0.000 0.228) 1.293 4.120 ( -0.586 0.000 -0.277) 0.648 4.134 ( 0.453 0.000 0.151) 0.478 4.189 ( 0.893 0.000 0.141) 0.904 4.191 ( 1.160 0.000 0.716) 1.363 4.772 ( 0.506 0.000 -0.141) 0.525 4.788 ( 0.518 0.000 2.366) 2.422 5.179 ( 0.084 0.000 0.143) 0.166 5.184 ( -0.041 0.000 -0.044) 0.060 5.842 ( -0.116 0.000 -0.197) 0.229 5.856 ( -0.020 0.000 0.260) 0.261 6.815 ( 0.253 0.000 0.060) 0.260 6.821 ( 0.132 0.000 -0.293) 0.321 6.894 ( 0.066 0.000 -0.087) 0.109 6.897 ( -0.100 0.000 -0.112) 0.150 7.285 ( -0.141 0.000 0.139) 0.198 7.299 ( -0.158 0.000 2.441) 2.446 7.438 ( -0.066 0.000 -0.016) 0.068 7.440 ( -0.091 0.000 0.361) 0.372 11.276 ( -0.662 0.000 0.055) 0.665 11.374 ( -0.794 0.000 0.316) 0.854 11.453 ( -1.497 0.000 -0.425) 1.556 11.455 ( -2.247 0.000 0.638) 2.336 13.009 ( 0.132 0.000 1.236) 1.243 13.069 ( 1.192 0.000 -1.441) 1.871 13.174 ( 1.924 0.000 -1.906) 2.708 13.395 ( -1.933 0.000 26.721) 26.791 13.791 ( 0.079 0.000 -15.660) 15.660 13.858 ( -1.855 0.000 -0.401) 1.898 13.883 ( -1.384 0.000 -0.691) 1.547 14.054 ( -3.606 0.000 0.768) 3.686 ======================= Grid point 2 (3/54) ======================= q-point: ( 0.29 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.392 ( 10.547 0.000 0.941) 10.589 0.459 ( 12.420 0.000 8.171) 14.867 0.692 ( 4.912 0.000 0.589) 4.947 0.697 ( -0.446 0.000 -1.196) 1.277 0.755 ( 8.432 0.000 -1.716) 8.605 0.833 ( 15.651 0.000 0.253) 15.653 0.867 ( 2.349 0.000 -1.734) 2.919 0.899 ( 6.571 0.000 -1.692) 6.785 0.944 ( 5.217 0.000 -0.272) 5.225 0.986 ( 4.693 0.000 2.195) 5.181 1.003 ( 0.808 0.000 0.361) 0.885 1.028 ( -0.715 0.000 0.680) 0.986 1.045 ( 2.788 0.000 -0.204) 2.795 1.131 ( -3.126 0.000 -0.690) 3.202 1.170 ( -2.375 0.000 -0.698) 2.476 1.189 ( 0.274 0.000 1.461) 1.487 1.266 ( 1.616 0.000 2.880) 3.302 1.268 ( 3.572 0.000 3.411) 4.939 1.320 ( -2.193 0.000 -2.222) 3.122 1.321 ( -0.263 0.000 0.204) 0.333 1.369 ( -0.536 0.000 -0.544) 0.764 1.391 ( 1.138 0.000 3.410) 3.595 1.421 ( -0.292 0.000 2.412) 2.430 1.432 ( -1.030 0.000 0.098) 1.035 1.541 ( 0.499 0.000 0.872) 1.005 1.567 ( -0.755 0.000 2.544) 2.654 1.608 ( 2.067 0.000 0.727) 2.191 1.610 ( -4.039 0.000 -2.133) 4.567 1.627 ( 1.372 0.000 0.300) 1.405 1.674 ( -1.914 0.000 -2.855) 3.437 1.692 ( -2.757 0.000 -1.095) 2.967 1.719 ( -3.736 0.000 1.750) 4.126 1.771 ( -1.014 0.000 0.079) 1.017 1.792 ( 1.045 0.000 -2.100) 2.345 1.816 ( -0.745 0.000 1.366) 1.556 1.883 ( -2.715 0.000 -4.508) 5.263 1.914 ( -1.993 0.000 -1.616) 2.566 1.998 ( -2.565 0.000 -4.772) 5.418 2.060 ( 1.114 0.000 -0.855) 1.404 2.063 ( 3.201 0.000 0.679) 3.272 2.183 ( 1.916 0.000 0.255) 1.933 2.226 ( 0.005 0.000 -0.764) 0.764 2.274 ( 0.540 0.000 -0.288) 0.612 2.274 ( -0.766 0.000 0.315) 0.828 2.487 ( -1.824 0.000 -0.525) 1.898 2.524 ( -0.823 0.000 -1.135) 1.402 2.652 ( -0.320 0.000 0.433) 0.538 2.680 ( 0.106 0.000 0.339) 0.355 2.722 ( 0.708 0.000 1.375) 1.547 2.739 ( -1.365 0.000 0.615) 1.498 3.022 ( 0.762 0.000 0.290) 0.815 3.038 ( 0.739 0.000 0.289) 0.794 3.347 ( -0.216 0.000 -0.847) 0.874 3.352 ( 0.015 0.000 -0.405) 0.405 3.793 ( 1.147 0.000 0.520) 1.260 3.832 ( 0.176 0.000 -0.179) 0.251 4.000 ( -1.749 0.000 -0.029) 1.749 4.003 ( -2.049 0.000 -0.396) 2.087 4.010 ( -2.248 0.000 0.063) 2.248 4.053 ( -2.214 0.000 0.312) 2.236 4.108 ( -0.619 0.000 -0.572) 0.843 4.144 ( 0.426 0.000 0.060) 0.430 4.214 ( 1.517 0.000 0.362) 1.560 4.222 ( 1.882 0.000 0.912) 2.092 4.781 ( 0.339 0.000 -0.437) 0.553 4.802 ( 0.711 0.000 0.462) 0.848 5.181 ( 0.052 0.000 0.152) 0.161 5.184 ( 0.019 0.000 -0.021) 0.028 5.839 ( -0.088 0.000 -0.197) 0.215 5.857 ( 0.126 0.000 0.405) 0.424 6.819 ( 0.036 0.000 -0.044) 0.057 6.824 ( 0.119 0.000 -0.264) 0.289 6.896 ( 0.182 0.000 -0.054) 0.190 6.897 ( 0.128 0.000 -0.046) 0.136 7.282 ( -0.213 0.000 0.153) 0.262 7.298 ( -0.086 0.000 0.995) 0.999 7.436 ( -0.083 0.000 -0.019) 0.085 7.439 ( -0.091 0.000 0.160) 0.184 11.262 ( -0.676 0.000 0.083) 0.681 11.358 ( -0.773 0.000 0.600) 0.978 11.403 ( -2.913 0.000 0.116) 2.915 11.415 ( -2.226 0.000 -0.744) 2.347 13.013 ( 0.095 0.000 0.853) 0.858 13.094 ( 1.315 0.000 -1.816) 2.243 13.213 ( 1.989 0.000 -1.724) 2.632 13.379 ( -1.308 0.000 11.408) 11.482 13.766 ( -1.862 0.000 -3.613) 4.064 13.824 ( -1.073 0.000 -1.558) 1.891 13.854 ( -1.256 0.000 -1.142) 1.697 13.969 ( -4.862 0.000 1.206) 5.010 ======================= Grid point 3 (4/54) ======================= q-point: ( 0.43 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.591 ( 9.703 0.000 1.801) 9.868 0.616 ( -0.278 0.000 0.076) 0.289 0.731 ( 9.518 0.000 5.477) 10.981 0.738 ( -2.388 0.000 -2.542) 3.488 0.879 ( 1.587 0.000 3.131) 3.510 0.912 ( -2.830 0.000 -3.137) 4.225 0.914 ( 1.379 0.000 0.325) 1.417 0.944 ( -0.255 0.000 -2.810) 2.821 0.990 ( -0.702 0.000 0.598) 0.922 0.998 ( -0.199 0.000 -4.013) 4.018 1.067 ( 2.905 0.000 0.053) 2.906 1.083 ( 0.665 0.000 -0.295) 0.728 1.126 ( 2.123 0.000 0.861) 2.291 1.131 ( 5.543 0.000 0.367) 5.555 1.167 ( 2.803 0.000 0.907) 2.946 1.201 ( -2.599 0.000 -0.440) 2.636 1.255 ( 2.313 0.000 1.725) 2.885 1.306 ( 0.737 0.000 -0.944) 1.198 1.319 ( 0.774 0.000 2.396) 2.518 1.324 ( 2.983 0.000 2.089) 3.642 1.389 ( 0.358 0.000 2.637) 2.661 1.391 ( -2.957 0.000 2.040) 3.593 1.420 ( 0.106 0.000 -2.729) 2.731 1.437 ( 2.042 0.000 0.759) 2.179 1.480 ( -6.244 0.000 -0.784) 6.293 1.532 ( -1.437 0.000 -0.594) 1.555 1.590 ( 1.101 0.000 0.370) 1.162 1.631 ( -0.284 0.000 -0.549) 0.618 1.641 ( -0.265 0.000 0.061) 0.272 1.656 ( -0.887 0.000 -0.218) 0.913 1.666 ( -0.115 0.000 0.151) 0.190 1.688 ( 2.785 0.000 0.354) 2.807 1.765 ( 0.063 0.000 -0.045) 0.077 1.782 ( -4.233 0.000 0.800) 4.308 1.793 ( -0.524 0.000 -1.375) 1.472 1.843 ( 0.106 0.000 -1.097) 1.102 1.874 ( -1.361 0.000 -0.794) 1.576 1.943 ( -1.886 0.000 -2.790) 3.368 2.079 ( 0.648 0.000 -0.069) 0.651 2.115 ( 1.540 0.000 0.892) 1.780 2.222 ( 1.903 0.000 0.562) 1.984 2.233 ( 0.818 0.000 -0.687) 1.069 2.253 ( -1.194 0.000 -0.288) 1.228 2.266 ( -1.125 0.000 -0.795) 1.378 2.461 ( -0.707 0.000 -0.228) 0.743 2.510 ( -0.382 0.000 -0.471) 0.606 2.664 ( 1.414 0.000 0.569) 1.524 2.682 ( 0.053 0.000 0.199) 0.206 2.703 ( -2.129 0.000 -0.198) 2.138 2.736 ( 0.476 0.000 0.471) 0.670 3.031 ( 0.183 0.000 0.177) 0.254 3.047 ( 0.197 0.000 0.189) 0.273 3.344 ( -0.030 0.000 -0.301) 0.302 3.351 ( -0.056 0.000 -0.137) 0.148 3.809 ( 0.425 0.000 0.217) 0.477 3.836 ( 0.120 0.000 -0.046) 0.129 3.970 ( -1.034 0.000 -0.177) 1.049 3.978 ( -0.980 0.000 0.048) 0.981 3.982 ( -0.094 0.000 -0.120) 0.152 4.012 ( -1.665 0.000 0.215) 1.679 4.097 ( -0.323 0.000 -0.314) 0.451 4.149 ( 0.109 0.000 -0.007) 0.109 4.239 ( 0.853 0.000 0.247) 0.888 4.253 ( 0.980 0.000 0.441) 1.075 4.783 ( 0.024 0.000 -0.297) 0.298 4.812 ( 0.293 0.000 -0.002) 0.293 5.182 ( 0.006 0.000 0.059) 0.059 5.185 ( 0.028 0.000 -0.000) 0.028 5.838 ( -0.015 0.000 -0.068) 0.070 5.860 ( 0.112 0.000 0.209) 0.238 6.817 ( -0.081 0.000 -0.061) 0.101 6.825 ( 0.025 0.000 -0.130) 0.132 6.900 ( 0.125 0.000 -0.002) 0.125 6.900 ( 0.145 0.000 0.012) 0.145 7.279 ( -0.106 0.000 0.061) 0.123 7.298 ( -0.027 0.000 0.298) 0.299 7.435 ( -0.037 0.000 -0.008) 0.038 7.437 ( -0.037 0.000 0.052) 0.064 11.253 ( -0.173 0.000 0.048) 0.179 11.352 ( 0.175 0.000 0.716) 0.737 11.358 ( -1.423 0.000 -0.005) 1.423 11.375 ( -1.557 0.000 -0.783) 1.742 13.014 ( 0.030 0.000 0.239) 0.241 13.111 ( 0.524 0.000 -0.811) 0.966 13.239 ( 0.745 0.000 -0.636) 0.979 13.368 ( -0.449 0.000 3.545) 3.574 13.730 ( -1.220 0.000 -0.621) 1.369 13.813 ( -0.167 0.000 -0.654) 0.675 13.844 ( 0.484 0.000 -1.177) 1.273 13.889 ( -3.165 0.000 1.195) 3.383 ======================= Grid point 7 (5/54) ======================= q-point: ( 0.00 0.25 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.166 ( 0.000 8.789 0.000) 8.789 0.196 ( 0.000 10.298 0.000) 10.298 0.370 ( 0.000 18.509 0.000) 18.509 0.437 ( 0.000 -5.015 0.000) 5.015 0.553 ( 0.000 -6.611 0.000) 6.611 0.675 ( 0.000 2.243 0.000) 2.243 0.700 ( 0.000 -0.730 0.000) 0.730 0.801 ( 0.000 1.012 0.000) 1.012 0.831 ( 0.000 -0.870 0.000) 0.870 0.905 ( 0.000 -2.525 0.000) 2.525 0.941 ( 0.000 5.077 0.000) 5.077 1.051 ( 0.000 -1.626 0.000) 1.626 1.095 ( 0.000 -0.834 0.000) 0.834 1.118 ( 0.000 2.588 0.000) 2.588 1.155 ( 0.000 0.315 0.000) 0.315 1.181 ( 0.000 -0.488 0.000) 0.488 1.196 ( 0.000 -2.202 0.000) 2.202 1.292 ( 0.000 -0.968 0.000) 0.968 1.300 ( 0.000 -1.932 0.000) 1.932 1.330 ( 0.000 -2.248 0.000) 2.248 1.359 ( 0.000 0.503 0.000) 0.503 1.418 ( 0.000 -0.295 0.000) 0.295 1.432 ( 0.000 0.456 0.000) 0.456 1.447 ( 0.000 -4.380 0.000) 4.380 1.487 ( 0.000 -0.010 0.000) 0.010 1.506 ( 0.000 -2.688 0.000) 2.688 1.611 ( 0.000 0.411 0.000) 0.411 1.632 ( 0.000 -0.920 0.000) 0.920 1.686 ( 0.000 0.510 0.000) 0.510 1.687 ( 0.000 3.582 0.000) 3.582 1.729 ( 0.000 -0.428 0.000) 0.428 1.751 ( 0.000 -1.243 0.000) 1.243 1.768 ( 0.000 -0.982 0.000) 0.982 1.851 ( 0.000 1.788 0.000) 1.788 1.856 ( 0.000 -2.075 0.000) 2.075 1.892 ( 0.000 0.209 0.000) 0.209 1.925 ( 0.000 -0.345 0.000) 0.345 1.935 ( 0.000 -0.412 0.000) 0.412 2.052 ( 0.000 5.247 0.000) 5.247 2.131 ( 0.000 -0.683 0.000) 0.683 2.142 ( 0.000 1.061 0.000) 1.061 2.223 ( 0.000 -1.324 0.000) 1.324 2.274 ( 0.000 3.696 0.000) 3.696 2.429 ( 0.000 -2.739 0.000) 2.739 2.544 ( 0.000 0.457 0.000) 0.457 2.547 ( 0.000 0.334 0.000) 0.334 2.690 ( 0.000 0.410 0.000) 0.410 2.703 ( 0.000 -0.213 0.000) 0.213 2.706 ( 0.000 -0.239 0.000) 0.239 2.715 ( 0.000 -0.492 0.000) 0.492 3.003 ( 0.000 0.144 0.000) 0.144 3.010 ( 0.000 -0.129 0.000) 0.129 3.349 ( 0.000 -0.022 0.000) 0.022 3.350 ( 0.000 -0.043 0.000) 0.043 3.765 ( 0.000 1.124 0.000) 1.124 3.819 ( 0.000 -1.155 0.000) 1.155 4.058 ( 0.000 0.682 0.000) 0.682 4.060 ( 0.000 0.305 0.000) 0.305 4.067 ( 0.000 -0.077 0.000) 0.077 4.092 ( 0.000 -0.684 0.000) 0.684 4.126 ( 0.000 -0.123 0.000) 0.123 4.128 ( 0.000 -0.220 0.000) 0.220 4.180 ( 0.000 0.107 0.000) 0.107 4.181 ( 0.000 0.057 0.000) 0.057 4.759 ( 0.000 0.322 0.000) 0.322 4.777 ( 0.000 -0.435 0.000) 0.435 5.180 ( 0.000 0.123 0.000) 0.123 5.184 ( 0.000 -0.077 0.000) 0.077 5.845 ( 0.000 0.209 0.000) 0.209 5.854 ( 0.000 -0.177 0.000) 0.177 6.813 ( 0.000 0.091 0.000) 0.091 6.818 ( 0.000 -0.121 0.000) 0.121 6.894 ( 0.000 0.092 0.000) 0.092 6.898 ( 0.000 -0.056 0.000) 0.056 7.280 ( 0.000 0.237 0.000) 0.237 7.291 ( 0.000 -0.216 0.000) 0.216 7.440 ( 0.000 0.083 0.000) 0.083 7.444 ( 0.000 -0.099 0.000) 0.099 11.293 ( 0.000 1.129 0.000) 1.129 11.360 ( 0.000 -1.921 0.000) 1.921 11.466 ( 0.000 1.495 0.000) 1.495 11.512 ( 0.000 -0.693 0.000) 0.693 13.045 ( 0.000 0.395 0.000) 0.395 13.057 ( 0.000 -0.074 0.000) 0.074 13.131 ( 0.000 0.213 0.000) 0.213 13.149 ( 0.000 -0.524 0.000) 0.524 13.743 ( 0.000 1.202 0.000) 1.202 13.825 ( 0.000 -3.035 0.000) 3.035 13.959 ( 0.000 3.639 0.000) 3.639 14.073 ( 0.000 -1.869 0.000) 1.869 ======================= Grid point 8 (6/54) ======================= q-point: ( 0.14 0.25 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.256 ( 7.105 6.759 2.764) 10.188 0.356 ( 8.716 9.127 0.480) 12.629 0.510 ( 14.341 7.571 4.040) 16.712 0.537 ( 7.398 -4.269 -1.537) 8.678 0.593 ( 6.456 -2.415 0.208) 6.896 0.726 ( 4.665 2.228 -0.425) 5.187 0.763 ( 5.760 -1.094 0.412) 5.877 0.797 ( 1.453 0.787 -0.741) 1.811 0.829 ( 0.189 -1.568 -0.698) 1.726 0.926 ( 2.331 -2.081 -0.547) 3.173 0.978 ( 3.264 3.767 1.853) 5.318 1.043 ( -0.944 -0.075 -1.447) 1.730 1.083 ( 0.093 3.120 1.805) 3.606 1.147 ( 1.097 -1.024 1.640) 2.222 1.179 ( 1.972 0.606 2.365) 3.138 1.198 ( 2.057 -0.619 0.042) 2.149 1.226 ( 2.016 -0.821 0.992) 2.392 1.252 ( -3.744 -0.146 -2.158) 4.324 1.284 ( -0.351 -2.654 -1.284) 2.969 1.323 ( -0.196 0.640 0.127) 0.681 1.363 ( 0.202 -0.985 1.455) 1.769 1.400 ( -1.617 -0.928 -0.602) 1.959 1.421 ( -0.592 -0.993 0.003) 1.156 1.451 ( -1.154 -0.292 3.543) 3.738 1.472 ( 0.540 -2.808 1.319) 3.149 1.539 ( 1.383 -3.467 1.258) 3.938 1.600 ( -1.581 -0.330 0.758) 1.784 1.615 ( -0.057 0.314 0.651) 0.725 1.691 ( -0.524 0.120 -0.551) 0.770 1.700 ( 0.185 3.609 -0.364) 3.632 1.716 ( -2.580 -2.335 -0.602) 3.531 1.743 ( 1.559 -0.430 -1.579) 2.260 1.789 ( -0.526 -0.959 -2.706) 2.919 1.828 ( -1.293 -0.501 -0.682) 1.546 1.856 ( -2.228 -0.040 0.479) 2.280 1.873 ( -0.850 -0.151 -2.539) 2.681 1.916 ( 1.035 -0.204 -0.030) 1.055 1.985 ( 2.191 -1.257 -1.918) 3.172 2.049 ( 0.303 3.147 -0.933) 3.296 2.110 ( -2.654 0.524 -4.132) 4.939 2.158 ( 1.342 0.772 0.395) 1.598 2.212 ( -0.313 -1.188 -0.468) 1.315 2.278 ( 0.387 2.049 0.662) 2.188 2.327 ( -4.028 2.046 -0.017) 4.518 2.533 ( -1.474 0.655 -0.435) 1.671 2.540 ( -0.666 0.139 -0.669) 0.954 2.680 ( -1.715 0.475 -0.453) 1.837 2.688 ( 0.022 0.709 0.179) 0.731 2.709 ( 0.198 -0.285 1.791) 1.824 2.733 ( 0.448 -1.283 1.058) 1.722 3.011 ( 0.792 0.418 0.212) 0.921 3.019 ( 0.881 -0.109 0.160) 0.902 3.350 ( 0.129 -0.038 -0.453) 0.473 3.351 ( -0.086 -0.142 -0.560) 0.584 3.775 ( 1.059 0.907 0.344) 1.436 3.823 ( 0.264 -0.920 -0.143) 0.968 4.040 ( -1.886 0.336 -0.089) 1.917 4.046 ( -1.320 0.710 -0.148) 1.506 4.050 ( -1.709 -0.167 -0.104) 1.720 4.080 ( -1.278 -0.711 0.214) 1.478 4.120 ( -0.425 0.093 -0.231) 0.492 4.131 ( 0.310 -0.353 0.038) 0.471 4.190 ( 0.932 0.092 0.267) 0.974 4.191 ( 1.120 0.051 0.605) 1.274 4.772 ( 0.796 0.088 0.112) 0.809 4.784 ( 0.596 -0.361 0.963) 1.189 5.179 ( 0.027 0.062 0.028) 0.073 5.184 ( -0.030 -0.079 0.084) 0.118 5.844 ( -0.107 0.220 -0.074) 0.256 5.854 ( -0.037 -0.194 0.205) 0.285 6.816 ( 0.230 0.062 0.038) 0.241 6.820 ( 0.149 -0.128 -0.154) 0.250 6.894 ( 0.039 0.062 -0.095) 0.120 6.897 ( -0.080 -0.026 -0.102) 0.133 7.285 ( 0.056 0.043 0.359) 0.366 7.293 ( 0.121 -0.371 1.270) 1.328 7.439 ( -0.091 0.083 -0.022) 0.125 7.441 ( -0.177 0.018 0.161) 0.240 11.286 ( -0.663 1.131 0.057) 1.313 11.353 ( -0.706 -1.919 0.158) 2.051 11.450 ( -1.646 0.879 0.154) 1.872 11.476 ( -2.711 0.382 -0.299) 2.754 13.021 ( -0.310 1.107 0.933) 1.481 13.063 ( 0.602 -0.691 -0.839) 1.243 13.181 ( 2.935 0.838 -0.641) 3.119 13.295 ( 5.538 -6.505 13.782) 16.215 13.762 ( 1.236 -0.758 -6.888) 7.039 13.813 ( -1.076 -2.658 -0.897) 3.005 13.934 ( -2.379 3.327 0.063) 4.090 14.038 ( -3.439 -1.708 0.641) 3.893 ======================= Grid point 9 (7/54) ======================= q-point: ( 0.29 0.25 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.415 ( 8.529 3.281 2.223) 9.404 0.529 ( 9.924 6.068 4.859) 12.606 0.622 ( 2.782 -5.054 -0.137) 5.771 0.740 ( 2.180 -0.361 1.030) 2.438 0.753 ( 7.061 0.730 -1.962) 7.365 0.825 ( 5.453 -2.301 -1.064) 6.013 0.862 ( 9.772 1.266 0.854) 9.891 0.888 ( 5.496 -1.724 -1.116) 5.868 0.913 ( 8.364 1.201 -1.312) 8.551 0.997 ( 4.422 -0.939 1.240) 4.688 1.017 ( -1.842 0.909 0.646) 2.153 1.045 ( 2.143 2.092 -0.300) 3.010 1.089 ( 0.398 3.037 0.290) 3.076 1.151 ( 0.357 -0.632 0.430) 0.844 1.164 ( -1.804 2.087 -0.420) 2.790 1.217 ( -0.024 2.428 -0.037) 2.428 1.260 ( 2.101 -0.775 3.617) 4.254 1.263 ( 1.281 -0.256 1.678) 2.126 1.302 ( 1.238 -1.228 0.552) 1.829 1.307 ( -0.842 -1.246 -1.285) 1.978 1.356 ( 0.291 -2.050 -0.383) 2.106 1.389 ( 0.684 -0.493 3.337) 3.442 1.400 ( -0.735 -0.848 -0.681) 1.313 1.440 ( -0.816 0.807 2.987) 3.200 1.476 ( -0.328 -3.164 1.421) 3.484 1.553 ( -1.202 -4.440 0.083) 4.600 1.587 ( 0.692 0.090 1.559) 1.709 1.631 ( 1.400 0.563 1.627) 2.219 1.638 ( -3.107 0.386 -2.211) 3.832 1.678 ( -1.308 -1.094 -0.362) 1.743 1.704 ( -0.718 2.221 0.390) 2.366 1.739 ( -2.911 2.416 -2.476) 4.522 1.767 ( 0.108 -1.158 -0.868) 1.451 1.785 ( -2.318 0.407 -0.619) 2.433 1.829 ( -0.812 0.647 0.261) 1.071 1.849 ( -0.825 -0.947 -3.602) 3.815 1.917 ( -1.732 -0.651 -1.491) 2.376 1.980 ( -2.483 -1.983 -4.045) 5.144 2.073 ( 1.282 1.185 -0.241) 1.762 2.078 ( 1.509 0.898 -0.092) 1.758 2.185 ( 1.533 0.342 0.095) 1.574 2.215 ( 0.382 -0.891 -0.238) 0.999 2.280 ( -0.551 0.784 -0.452) 1.059 2.291 ( -0.824 1.048 -0.763) 1.536 2.498 ( -1.775 0.931 -0.612) 2.096 2.522 ( -0.953 -0.204 -0.901) 1.327 2.655 ( -0.657 0.550 0.120) 0.865 2.689 ( -0.064 0.401 0.471) 0.622 2.715 ( 0.105 -0.550 1.274) 1.392 2.733 ( -0.138 -0.538 0.804) 0.977 3.026 ( 0.661 0.343 0.290) 0.799 3.036 ( 0.707 -0.129 0.293) 0.776 3.347 ( -0.137 0.086 -0.746) 0.764 3.352 ( 0.002 -0.074 -0.430) 0.436 3.798 ( 1.064 0.567 0.450) 1.287 3.828 ( 0.283 -0.539 -0.060) 0.612 3.998 ( -2.081 0.105 -0.112) 2.087 4.008 ( -2.288 -0.174 -0.140) 2.299 4.014 ( -1.845 0.782 -0.052) 2.004 4.047 ( -2.136 -0.637 0.267) 2.245 4.111 ( -0.471 0.391 -0.524) 0.806 4.137 ( 0.262 -0.694 -0.075) 0.746 4.216 ( 1.570 0.203 0.463) 1.650 4.222 ( 1.831 -0.047 0.850) 2.019 4.784 ( 0.420 0.276 -0.379) 0.630 4.798 ( 0.702 -0.360 0.228) 0.821 5.180 ( 0.081 0.005 0.081) 0.114 5.184 ( 0.002 -0.061 0.077) 0.098 5.842 ( -0.056 0.270 -0.080) 0.287 5.854 ( 0.092 -0.250 0.333) 0.426 6.819 ( 0.061 0.062 -0.054) 0.102 6.823 ( 0.122 -0.106 -0.201) 0.258 6.896 ( 0.165 0.015 -0.063) 0.178 6.897 ( 0.128 -0.002 -0.056) 0.140 7.284 ( -0.143 0.213 0.238) 0.350 7.295 ( -0.010 -0.292 0.818) 0.868 7.437 ( -0.101 0.062 -0.018) 0.120 7.438 ( -0.106 -0.018 0.107) 0.151 11.272 ( -0.691 1.114 0.101) 1.315 11.337 ( -0.859 -1.829 0.339) 2.049 11.409 ( -2.465 0.587 0.069) 2.535 11.422 ( -2.713 0.295 -0.557) 2.786 13.021 ( 0.066 0.892 0.501) 1.025 13.076 ( 0.727 -1.595 -1.446) 2.273 13.237 ( 2.556 2.309 -0.284) 3.456 13.350 ( 0.507 -2.789 8.608) 9.063 13.760 ( -0.984 -0.343 -2.852) 3.037 13.795 ( -0.415 -2.068 -1.973) 2.888 13.883 ( -2.490 2.187 -0.101) 3.316 13.957 ( -4.573 -1.264 1.001) 4.849 ======================= Grid point 10 (8/54) ======================= q-point: ( 0.43 0.25 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.556 ( 4.646 -1.055 0.305) 4.775 0.622 ( -0.061 -2.135 1.027) 2.370 0.736 ( 9.487 2.532 4.525) 10.812 0.771 ( -0.049 2.257 -1.590) 2.761 0.850 ( 4.329 -2.888 2.902) 5.958 0.883 ( 0.735 -1.887 -0.587) 2.109 0.935 ( 0.126 1.354 -1.312) 1.890 0.953 ( -2.865 0.411 -4.705) 5.525 0.980 ( -1.920 0.228 0.557) 2.013 1.006 ( 1.149 -0.415 -1.952) 2.303 1.055 ( -0.489 -1.001 -0.699) 1.315 1.073 ( 2.310 -0.875 0.496) 2.520 1.132 ( 2.572 1.777 -1.140) 3.327 1.162 ( 3.193 2.518 2.710) 4.887 1.203 ( 1.158 0.653 -1.094) 1.722 1.229 ( 1.394 4.287 0.818) 4.582 1.268 ( 2.816 0.709 2.272) 3.687 1.295 ( -0.031 -1.295 0.637) 1.444 1.310 ( 1.733 0.533 0.229) 1.827 1.327 ( 2.560 0.031 2.124) 3.327 1.374 ( -1.912 -1.982 1.396) 3.087 1.393 ( 1.441 -0.104 -1.714) 2.241 1.411 ( -2.371 -1.075 2.071) 3.327 1.425 ( 0.147 -0.400 0.920) 1.014 1.462 ( 0.318 -1.589 0.630) 1.738 1.512 ( -2.992 -2.042 -0.885) 3.729 1.560 ( -1.493 -1.135 -1.054) 2.152 1.613 ( -0.791 -1.807 0.050) 1.973 1.666 ( 0.617 1.156 1.788) 2.217 1.680 ( 2.814 0.040 0.185) 2.821 1.687 ( -1.201 2.344 -1.051) 2.836 1.696 ( 0.251 2.032 -0.216) 2.059 1.749 ( -2.352 -0.920 -1.161) 2.780 1.773 ( -0.880 -1.098 1.355) 1.953 1.784 ( -0.690 -0.439 -1.561) 1.762 1.829 ( -2.756 -1.372 -2.509) 3.972 1.886 ( 0.432 1.119 0.261) 1.228 1.936 ( -1.494 -0.847 -1.993) 2.631 2.090 ( 0.649 1.019 0.110) 1.213 2.116 ( 1.183 -0.073 0.680) 1.367 2.218 ( 1.652 -0.228 0.354) 1.705 2.228 ( 0.891 -0.590 -0.196) 1.086 2.258 ( -1.241 0.618 -0.782) 1.592 2.270 ( -1.302 0.245 -0.964) 1.638 2.473 ( -0.654 1.105 -0.230) 1.305 2.507 ( -0.413 -0.368 -0.369) 0.665 2.655 ( 0.453 -0.279 0.218) 0.575 2.680 ( -0.773 -0.965 -0.009) 1.237 2.712 ( -0.164 1.219 0.387) 1.290 2.740 ( 0.395 0.062 0.431) 0.588 3.034 ( 0.147 0.252 0.172) 0.339 3.045 ( 0.161 -0.203 0.181) 0.316 3.345 ( -0.042 0.118 -0.274) 0.301 3.350 ( -0.063 -0.095 -0.158) 0.194 3.813 ( 0.412 0.430 0.197) 0.627 3.833 ( 0.159 -0.344 0.009) 0.379 3.970 ( -0.802 0.065 -0.127) 0.814 3.976 ( -0.855 -0.148 -0.049) 0.869 3.986 ( -0.630 0.455 -0.047) 0.778 4.008 ( -1.551 -0.445 0.175) 1.623 4.103 ( -0.248 0.624 -0.284) 0.729 4.140 ( 0.050 -0.922 -0.064) 0.926 4.242 ( 0.866 0.275 0.285) 0.952 4.252 ( 0.955 -0.131 0.421) 1.052 4.787 ( 0.065 0.409 -0.272) 0.495 4.808 ( 0.263 -0.446 -0.063) 0.522 5.182 ( 0.031 0.026 0.047) 0.062 5.184 ( 0.013 -0.062 0.025) 0.068 5.841 ( 0.004 0.331 -0.019) 0.331 5.857 ( 0.093 -0.313 0.175) 0.371 6.819 ( -0.062 0.112 -0.063) 0.142 6.824 ( 0.016 -0.122 -0.109) 0.164 6.900 ( 0.124 0.003 -0.005) 0.124 6.900 ( 0.139 -0.011 0.004) 0.140 7.282 ( -0.079 0.310 0.093) 0.333 7.295 ( -0.017 -0.263 0.262) 0.372 7.435 ( -0.042 0.047 -0.006) 0.063 7.437 ( -0.040 -0.033 0.037) 0.064 11.264 ( -0.185 1.078 0.063) 1.096 11.325 ( -0.335 -1.793 0.231) 1.838 11.372 ( -0.973 0.554 0.262) 1.150 11.379 ( -1.511 0.212 -0.598) 1.639 13.022 ( 0.036 0.882 0.101) 0.889 13.085 ( 0.298 -2.133 -0.663) 2.253 13.270 ( 0.868 2.678 -0.092) 2.817 13.356 ( -0.059 -1.281 2.845) 3.120 13.736 ( -0.865 0.686 -0.637) 1.275 13.792 ( 0.106 -1.858 -0.952) 2.090 13.853 ( -0.427 0.754 -0.390) 0.950 13.884 ( -2.704 -0.569 0.864) 2.895 ======================= Grid point 14 (9/54) ======================= q-point: ( 0.00 -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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.320 ( 0.000 -7.392 0.000) 7.392 0.320 ( 0.000 7.392 0.000) 7.392 0.384 ( 0.000 -9.626 0.000) 9.626 0.384 ( 0.000 9.626 0.000) 9.626 0.662 ( 0.000 -6.736 0.000) 6.736 0.662 ( 0.000 6.736 0.000) 6.736 0.735 ( 0.000 -7.980 0.000) 7.980 0.735 ( 0.000 7.980 0.000) 7.980 0.838 ( 0.000 -2.346 0.000) 2.346 0.838 ( 0.000 2.346 0.000) 2.346 1.010 ( 0.000 -1.534 0.000) 1.534 1.010 ( 0.000 1.534 0.000) 1.534 1.133 ( 0.000 -2.014 0.000) 2.014 1.133 ( 0.000 2.014 0.000) 2.014 1.161 ( 0.000 -1.292 0.000) 1.292 1.161 ( 0.000 1.292 0.000) 1.292 1.220 ( 0.000 -5.188 0.000) 5.188 1.220 ( 0.000 5.188 0.000) 5.188 1.295 ( 0.000 -1.367 0.000) 1.367 1.295 ( 0.000 1.367 0.000) 1.367 1.376 ( 0.000 -1.578 0.000) 1.578 1.376 ( 0.000 1.578 0.000) 1.578 1.440 ( 0.000 -1.015 0.000) 1.015 1.440 ( 0.000 1.015 0.000) 1.015 1.474 ( 0.000 -0.556 0.000) 0.556 1.474 ( 0.000 0.556 0.000) 0.556 1.616 ( 0.000 -0.455 0.000) 0.455 1.616 ( 0.000 0.455 0.000) 0.455 1.701 ( 0.000 -1.149 0.000) 1.149 1.701 ( 0.000 1.149 0.000) 1.149 1.739 ( 0.000 -0.772 0.000) 0.772 1.739 ( 0.000 0.772 0.000) 0.772 1.800 ( 0.000 -3.519 0.000) 3.519 1.800 ( 0.000 3.519 0.000) 3.519 1.884 ( 0.000 -1.257 0.000) 1.257 1.884 ( 0.000 1.257 0.000) 1.257 1.923 ( 0.000 -0.374 0.000) 0.374 1.923 ( 0.000 0.374 0.000) 0.374 2.112 ( 0.000 -1.494 0.000) 1.494 2.112 ( 0.000 1.494 0.000) 1.494 2.184 ( 0.000 -2.810 0.000) 2.810 2.184 ( 0.000 2.810 0.000) 2.810 2.357 ( 0.000 -4.653 0.000) 4.653 2.357 ( 0.000 4.653 0.000) 4.653 2.550 ( 0.000 -0.095 0.000) 0.095 2.550 ( 0.000 0.095 0.000) 0.095 2.699 ( 0.000 -0.334 0.000) 0.334 2.699 ( 0.000 0.334 0.000) 0.334 2.705 ( 0.000 -0.319 0.000) 0.319 2.705 ( 0.000 0.319 0.000) 0.319 3.006 ( 0.000 -0.198 0.000) 0.198 3.006 ( 0.000 0.198 0.000) 0.198 3.349 ( 0.000 -0.011 0.000) 0.011 3.349 ( 0.000 0.011 0.000) 0.011 3.792 ( 0.000 -1.599 0.000) 1.599 3.792 ( 0.000 1.599 0.000) 1.599 4.064 ( 0.000 -0.221 0.000) 0.221 4.064 ( 0.000 0.221 0.000) 0.221 4.076 ( 0.000 -1.009 0.000) 1.009 4.076 ( 0.000 1.009 0.000) 1.009 4.125 ( 0.000 -0.057 0.000) 0.057 4.125 ( 0.000 0.057 0.000) 0.057 4.182 ( 0.000 -0.031 0.000) 0.031 4.182 ( 0.000 0.031 0.000) 0.031 4.768 ( 0.000 -0.532 0.000) 0.532 4.768 ( 0.000 0.532 0.000) 0.532 5.182 ( 0.000 -0.138 0.000) 0.138 5.182 ( 0.000 0.138 0.000) 0.138 5.850 ( 0.000 -0.272 0.000) 0.272 5.850 ( 0.000 0.272 0.000) 0.272 6.816 ( 0.000 -0.148 0.000) 0.148 6.816 ( 0.000 0.148 0.000) 0.148 6.896 ( 0.000 -0.106 0.000) 0.106 6.896 ( 0.000 0.106 0.000) 0.106 7.286 ( 0.000 -0.320 0.000) 0.320 7.286 ( 0.000 0.320 0.000) 0.320 7.442 ( 0.000 -0.128 0.000) 0.128 7.442 ( 0.000 0.128 0.000) 0.128 11.322 ( 0.000 -1.882 0.000) 1.882 11.322 ( 0.000 1.882 0.000) 1.882 11.493 ( 0.000 -1.273 0.000) 1.273 11.493 ( 0.000 1.273 0.000) 1.273 13.053 ( 0.000 -0.385 0.000) 0.385 13.053 ( 0.000 0.385 0.000) 0.385 13.138 ( 0.000 -0.573 0.000) 0.573 13.138 ( 0.000 0.573 0.000) 0.573 13.775 ( 0.000 -2.255 0.000) 2.255 13.775 ( 0.000 2.255 0.000) 2.255 14.024 ( 0.000 -3.154 0.000) 3.154 14.024 ( 0.000 3.154 0.000) 3.154 ======================= Grid point 16 (10/54) ======================= q-point: ( 0.14 -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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.403 ( 5.301 -7.974 0.386) 9.583 0.403 ( 5.301 7.974 0.386) 9.583 0.499 ( 10.508 -5.882 -0.955) 12.081 0.499 ( 10.508 5.882 -0.955) 12.081 0.694 ( 3.393 -7.596 2.898) 8.810 0.694 ( 3.393 7.596 2.898) 8.810 0.773 ( 4.136 -3.125 -0.183) 5.187 0.773 ( 4.136 3.125 -0.183) 5.187 0.855 ( 2.431 -3.568 -0.003) 4.318 0.855 ( 2.431 3.568 -0.003) 4.318 1.037 ( 2.139 -1.378 -0.503) 2.594 1.037 ( 2.139 1.378 -0.503) 2.594 1.145 ( -1.585 -1.303 1.836) 2.753 1.145 ( -1.585 1.303 1.836) 2.753 1.166 ( 2.959 -1.935 -0.164) 3.539 1.166 ( 2.959 1.935 -0.164) 3.539 1.221 ( 0.659 -2.157 0.969) 2.454 1.221 ( 0.659 2.157 0.969) 2.454 1.306 ( 0.310 -2.794 -1.895) 3.390 1.306 ( 0.310 2.794 -1.895) 3.390 1.366 ( -0.899 -1.608 0.792) 2.005 1.366 ( -0.899 1.608 0.792) 2.005 1.424 ( -0.852 -0.482 0.533) 1.115 1.424 ( -0.852 0.482 0.533) 1.115 1.477 ( 0.016 -2.043 2.432) 3.176 1.477 ( 0.016 2.043 2.432) 3.176 1.607 ( -0.556 -0.948 1.012) 1.494 1.607 ( -0.556 0.948 1.012) 1.494 1.689 ( -1.463 -0.498 -0.688) 1.692 1.689 ( -1.463 0.498 -0.688) 1.692 1.751 ( 0.704 -1.370 -2.568) 2.995 1.751 ( 0.704 1.370 -2.568) 2.995 1.797 ( -0.172 -3.381 -0.284) 3.398 1.797 ( -0.172 3.381 -0.284) 3.398 1.858 ( -1.592 -0.728 0.416) 1.799 1.858 ( -1.592 0.728 0.416) 1.799 1.949 ( 1.140 -2.379 -1.601) 3.086 1.949 ( 1.140 2.379 -1.601) 3.086 2.098 ( -1.712 -1.655 -2.287) 3.301 2.098 ( -1.712 1.655 -2.287) 3.301 2.182 ( 0.470 -1.710 0.508) 1.845 2.182 ( 0.470 1.710 0.508) 1.845 2.323 ( -2.036 -2.002 -0.806) 2.967 2.323 ( -2.036 2.002 -0.806) 2.967 2.540 ( -1.048 -0.165 -0.571) 1.205 2.540 ( -1.048 0.165 -0.571) 1.205 2.693 ( -0.761 -0.671 0.801) 1.293 2.693 ( -0.761 0.671 0.801) 1.293 2.710 ( 0.376 -0.970 0.704) 1.257 2.710 ( 0.376 0.970 0.704) 1.257 3.016 ( 0.874 -0.224 0.215) 0.927 3.016 ( 0.874 0.224 0.215) 0.927 3.350 ( 0.056 -0.014 -0.539) 0.542 3.350 ( 0.056 0.014 -0.539) 0.542 3.799 ( 0.672 -1.458 0.096) 1.609 3.799 ( 0.672 1.458 0.096) 1.609 4.046 ( -1.843 -0.238 -0.067) 1.860 4.046 ( -1.843 0.238 -0.067) 1.860 4.063 ( -1.267 -1.026 0.044) 1.631 4.063 ( -1.267 1.026 0.044) 1.631 4.124 ( -0.049 -0.312 -0.124) 0.339 4.124 ( -0.049 0.312 -0.124) 0.339 4.192 ( 1.025 -0.040 0.446) 1.118 4.192 ( 1.025 0.040 0.446) 1.118 4.776 ( 0.747 -0.371 0.222) 0.863 4.776 ( 0.747 0.371 0.222) 0.863 5.182 ( -0.031 -0.165 0.055) 0.177 5.182 ( -0.031 0.165 0.055) 0.177 5.849 ( -0.076 -0.299 0.085) 0.320 5.849 ( -0.076 0.299 0.085) 0.320 6.818 ( 0.179 -0.120 -0.030) 0.217 6.818 ( 0.179 0.120 -0.030) 0.217 6.896 ( -0.023 -0.067 -0.098) 0.121 6.896 ( -0.023 0.067 -0.098) 0.121 7.288 ( 0.107 -0.222 0.556) 0.608 7.288 ( 0.107 0.222 0.556) 0.608 7.440 ( -0.127 -0.076 0.021) 0.149 7.440 ( -0.127 0.076 0.021) 0.149 11.316 ( -0.666 -1.904 0.089) 2.019 11.316 ( -0.666 1.904 0.089) 2.019 11.470 ( -2.211 -0.882 -0.168) 2.386 11.470 ( -2.211 0.882 -0.168) 2.386 13.044 ( -0.255 -1.235 0.257) 1.287 13.044 ( -0.255 1.235 0.257) 1.287 13.212 ( 5.130 -2.691 3.534) 6.786 13.212 ( 5.130 2.691 3.534) 6.786 13.772 ( -0.217 -1.576 -2.007) 2.561 13.772 ( -0.217 1.576 -2.007) 2.561 13.994 ( -3.005 -2.890 0.400) 4.189 13.994 ( -3.005 2.890 0.400) 4.189 ======================= Grid point 18 (11/54) ======================= q-point: ( 0.29 -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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.510 ( 5.132 -6.250 1.289) 8.189 0.510 ( 5.132 6.250 1.289) 8.189 0.653 ( 5.961 -6.591 2.036) 9.117 0.653 ( 5.961 6.591 2.036) 9.117 0.789 ( 4.328 -1.873 -1.341) 4.903 0.789 ( 4.328 1.873 -1.341) 4.903 0.874 ( 6.188 -0.916 -0.494) 6.274 0.874 ( 6.188 0.916 -0.494) 6.274 0.961 ( 7.973 -2.705 0.941) 8.472 0.961 ( 7.973 2.705 0.941) 8.472 1.045 ( -1.692 -1.581 -0.676) 2.413 1.045 ( -1.692 1.581 -0.676) 2.413 1.136 ( 0.825 -1.545 0.884) 1.962 1.136 ( 0.825 1.545 0.884) 1.962 1.212 ( 1.464 -3.009 -0.544) 3.390 1.212 ( 1.464 3.009 -0.544) 3.390 1.263 ( 0.922 -0.292 2.146) 2.354 1.263 ( 0.922 0.292 2.146) 2.354 1.285 ( 1.122 -2.604 -0.145) 2.839 1.285 ( 1.122 2.604 -0.145) 2.839 1.356 ( -0.347 -3.155 1.351) 3.450 1.356 ( -0.347 3.155 1.351) 3.450 1.419 ( 0.049 -2.257 -0.021) 2.258 1.419 ( 0.049 2.257 -0.021) 2.258 1.474 ( -0.747 -2.709 2.866) 4.013 1.474 ( -0.747 2.709 2.866) 4.013 1.606 ( -0.238 -1.734 1.307) 2.184 1.606 ( -0.238 1.734 1.307) 2.184 1.657 ( -0.843 -1.001 -1.232) 1.797 1.657 ( -0.843 1.001 -1.232) 1.797 1.744 ( -1.160 -1.267 -0.618) 1.826 1.744 ( -1.160 1.267 -0.618) 1.826 1.776 ( -1.884 -1.054 -1.846) 2.841 1.776 ( -1.884 1.054 -1.846) 2.841 1.842 ( -0.665 -0.764 -1.158) 1.538 1.842 ( -0.665 0.764 -1.158) 1.538 1.931 ( -2.141 -2.605 -2.485) 4.189 1.931 ( -2.141 2.605 -2.485) 4.189 2.086 ( 1.046 -0.112 -0.149) 1.062 2.086 ( 1.046 0.112 -0.149) 1.062 2.197 ( 0.879 -0.907 -0.024) 1.263 2.197 ( 0.879 0.907 -0.024) 1.263 2.296 ( -1.114 -0.541 -1.050) 1.623 2.296 ( -1.114 0.541 -1.050) 1.623 2.514 ( -1.363 -0.679 -0.687) 1.671 2.514 ( -1.363 0.679 -0.687) 1.671 2.675 ( -0.980 -1.398 0.234) 1.723 2.675 ( -0.980 1.398 0.234) 1.723 2.721 ( 0.641 -0.785 1.076) 1.478 2.721 ( 0.641 0.785 1.076) 1.478 3.033 ( 0.640 -0.280 0.296) 0.759 3.033 ( 0.640 0.280 0.296) 0.759 3.350 ( -0.040 -0.130 -0.555) 0.571 3.350 ( -0.040 0.130 -0.555) 0.571 3.813 ( 0.688 -0.950 0.219) 1.193 3.813 ( 0.688 0.950 0.219) 1.193 4.003 ( -2.250 -0.307 -0.112) 2.274 4.003 ( -2.250 0.307 -0.112) 2.274 4.031 ( -1.970 -0.958 0.100) 2.193 4.031 ( -1.970 0.958 0.100) 2.193 4.122 ( -0.115 -0.764 -0.339) 0.844 4.122 ( -0.115 0.764 -0.339) 0.844 4.220 ( 1.701 -0.192 0.673) 1.840 4.220 ( 1.701 0.192 0.673) 1.840 4.790 ( 0.595 -0.415 -0.157) 0.742 4.790 ( 0.595 0.415 -0.157) 0.742 5.182 ( 0.041 -0.125 0.089) 0.159 5.182 ( 0.041 0.125 0.089) 0.159 5.848 ( 0.015 -0.372 0.146) 0.400 5.848 ( 0.015 0.372 0.146) 0.400 6.821 ( 0.104 -0.100 -0.104) 0.178 6.821 ( 0.104 0.100 -0.104) 0.178 6.897 ( 0.138 -0.015 -0.068) 0.154 6.897 ( 0.138 0.015 -0.068) 0.154 7.289 ( -0.018 -0.319 0.485) 0.581 7.289 ( -0.018 0.319 0.485) 0.581 7.438 ( -0.115 -0.052 0.022) 0.128 7.438 ( -0.115 0.052 0.022) 0.128 11.301 ( -0.755 -1.849 0.173) 2.005 11.301 ( -0.755 1.849 0.173) 2.005 11.420 ( -2.666 -0.454 -0.242) 2.715 11.420 ( -2.666 0.454 -0.242) 2.715 13.045 ( 0.170 -1.569 -0.424) 1.634 13.045 ( 0.170 1.569 -0.424) 1.634 13.290 ( 2.543 -3.210 3.474) 5.370 13.290 ( 2.543 3.210 3.474) 5.370 13.764 ( -0.377 -0.976 -1.977) 2.237 13.764 ( -0.377 0.976 -1.977) 2.237 13.925 ( -3.757 -2.091 0.562) 4.336 13.925 ( -3.757 2.091 0.562) 4.336 ======================= Grid point 20 (12/54) ======================= q-point: ( 0.43 -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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.570 ( 1.188 -2.356 0.335) 2.660 0.570 ( 1.188 2.356 0.335) 2.660 0.789 ( 7.082 -2.664 4.440) 8.773 0.789 ( 7.082 2.664 4.440) 8.773 0.833 ( 1.388 -3.232 -1.705) 3.909 0.833 ( 1.388 3.232 -1.705) 3.909 0.951 ( -2.122 -0.348 -2.810) 3.539 0.951 ( -2.122 0.348 -2.810) 3.539 0.998 ( 0.588 -1.328 -0.162) 1.462 0.998 ( 0.588 1.328 -0.162) 1.462 1.050 ( -0.853 -1.363 -0.921) 1.853 1.050 ( -0.853 1.363 -0.921) 1.853 1.171 ( 2.450 -1.590 0.077) 2.922 1.171 ( 2.450 1.590 0.077) 2.922 1.241 ( 3.142 -2.832 2.070) 4.709 1.241 ( 3.142 2.832 2.070) 4.709 1.292 ( 1.464 -2.108 0.223) 2.576 1.292 ( 1.464 2.108 0.223) 2.576 1.322 ( 0.744 -2.755 1.047) 3.040 1.322 ( 0.744 2.755 1.047) 3.040 1.359 ( 0.219 -2.823 0.149) 2.835 1.359 ( 0.219 2.823 0.149) 2.835 1.421 ( 0.305 -2.002 0.189) 2.034 1.421 ( 0.305 2.002 0.189) 2.034 1.453 ( -1.263 -2.929 1.401) 3.484 1.453 ( -1.263 2.929 1.401) 3.484 1.576 ( -1.971 -1.931 -0.549) 2.814 1.576 ( -1.971 1.931 -0.549) 2.814 1.676 ( 2.071 -0.512 0.740) 2.258 1.676 ( 2.071 0.512 0.740) 2.258 1.721 ( -1.535 -0.587 -0.870) 1.860 1.721 ( -1.535 0.587 -0.870) 1.860 1.746 ( -0.077 -1.087 0.099) 1.095 1.746 ( -0.077 1.087 0.099) 1.095 1.797 ( -3.094 -1.682 -2.195) 4.150 1.797 ( -3.094 1.682 -2.195) 4.150 1.912 ( 0.065 -1.522 -0.428) 1.583 1.912 ( 0.065 1.522 -0.428) 1.583 2.108 ( 0.716 -0.761 0.375) 1.110 2.108 ( 0.716 0.761 0.375) 1.110 2.218 ( 1.151 -0.277 0.036) 1.184 2.218 ( 1.151 0.277 0.036) 1.184 2.269 ( -1.334 -0.403 -1.009) 1.720 2.269 ( -1.334 0.403 -1.009) 1.720 2.495 ( -0.529 -0.996 -0.262) 1.158 2.495 ( -0.529 0.996 -0.262) 1.158 2.661 ( -0.416 -0.848 0.029) 0.945 2.661 ( -0.416 0.848 0.029) 0.945 2.733 ( 0.413 -0.807 0.480) 1.026 2.733 ( 0.413 0.807 0.480) 1.026 3.040 ( 0.120 -0.312 0.171) 0.375 3.040 ( 0.120 0.312 0.171) 0.375 3.348 ( -0.062 -0.151 -0.213) 0.268 3.348 ( -0.062 0.151 -0.213) 0.268 3.823 ( 0.301 -0.615 0.120) 0.695 3.823 ( 0.301 0.615 0.120) 0.695 3.973 ( -0.735 -0.203 -0.099) 0.769 3.973 ( -0.735 0.203 -0.099) 0.769 3.997 ( -1.218 -0.645 0.067) 1.380 3.997 ( -1.218 0.645 0.067) 1.380 4.120 ( -0.091 -1.078 -0.186) 1.098 4.120 ( -0.091 1.078 -0.186) 1.098 4.248 ( 0.905 -0.304 0.361) 1.020 4.248 ( 0.905 0.304 0.361) 1.020 4.797 ( 0.170 -0.596 -0.186) 0.647 4.797 ( 0.170 0.596 -0.186) 0.647 5.183 ( 0.026 -0.079 0.042) 0.093 5.183 ( 0.026 0.079 0.042) 0.093 5.849 ( 0.048 -0.456 0.085) 0.466 5.849 ( 0.048 0.456 0.085) 0.466 6.821 ( -0.018 -0.153 -0.077) 0.172 6.821 ( -0.018 0.153 -0.077) 0.172 6.900 ( 0.129 -0.018 -0.006) 0.130 6.900 ( 0.129 0.018 -0.006) 0.130 7.289 ( -0.030 -0.397 0.176) 0.435 7.289 ( -0.030 0.397 0.176) 0.435 7.436 ( -0.045 -0.055 0.009) 0.072 7.436 ( -0.045 0.055 0.009) 0.072 11.291 ( -0.237 -1.750 0.115) 1.770 11.291 ( -0.237 1.750 0.115) 1.770 11.379 ( -1.279 -0.215 -0.145) 1.305 11.379 ( -1.279 0.215 -0.145) 1.305 13.047 ( 0.095 -1.750 -0.265) 1.773 13.047 ( 0.095 1.750 -0.265) 1.773 13.321 ( 0.625 -2.448 1.285) 2.835 13.321 ( 0.625 2.448 1.285) 2.835 13.757 ( -0.191 -1.621 -0.789) 1.813 13.757 ( -0.191 1.621 -0.789) 1.813 13.869 ( -1.679 -0.888 0.305) 1.924 13.869 ( -1.679 0.888 0.305) 1.924 ======================= Grid point 35 (13/54) ======================= q-point: ( 0.00 0.00 0.20) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.217 ( -0.103 0.000 10.134) 10.135 0.219 ( -3.387 0.000 10.734) 11.256 0.459 ( 6.251 0.000 18.209) 19.252 0.501 ( -1.056 0.000 3.364) 3.526 0.594 ( -2.169 0.000 2.517) 3.323 0.637 ( -0.569 0.000 2.899) 2.955 0.700 ( 1.539 0.000 -1.952) 2.486 0.807 ( 1.434 0.000 -4.574) 4.794 0.837 ( -0.168 0.000 3.797) 3.801 0.841 ( -2.245 0.000 -0.944) 2.435 0.925 ( 1.724 0.000 -1.422) 2.235 1.023 ( -1.403 0.000 -4.017) 4.254 1.027 ( 1.859 0.000 -1.913) 2.668 1.158 ( 2.985 0.000 -2.045) 3.619 1.174 ( 2.824 0.000 2.790) 3.970 1.203 ( -0.432 0.000 2.967) 2.999 1.207 ( -0.821 0.000 0.460) 0.941 1.291 ( -1.793 0.000 -0.269) 1.813 1.315 ( -0.284 0.000 0.764) 0.816 1.338 ( 1.082 0.000 2.068) 2.334 1.407 ( 1.746 0.000 -0.698) 1.881 1.420 ( 1.171 0.000 0.239) 1.195 1.460 ( 1.577 0.000 1.586) 2.237 1.527 ( -0.245 0.000 1.885) 1.901 1.528 ( -0.404 0.000 0.946) 1.028 1.541 ( 1.120 0.000 4.584) 4.719 1.605 ( 1.003 0.000 0.463) 1.105 1.613 ( 1.305 0.000 -1.971) 2.364 1.654 ( -1.914 0.000 -2.277) 2.974 1.683 ( -2.067 0.000 0.598) 2.152 1.718 ( -0.692 0.000 -1.131) 1.326 1.760 ( -7.382 0.000 -2.096) 7.674 1.775 ( -0.590 0.000 -0.793) 0.988 1.853 ( 1.904 0.000 -1.274) 2.291 1.855 ( -1.256 0.000 -1.627) 2.056 1.905 ( 2.642 0.000 -1.298) 2.944 1.906 ( -3.756 0.000 -0.824) 3.845 1.933 ( -1.180 0.000 0.377) 1.239 1.986 ( -0.495 0.000 -0.901) 1.028 2.026 ( -0.771 0.000 -1.443) 1.636 2.120 ( 0.207 0.000 -1.072) 1.092 2.219 ( -1.084 0.000 -1.709) 2.024 2.246 ( 0.785 0.000 0.487) 0.924 2.368 ( -1.333 0.000 -4.174) 4.381 2.543 ( -0.416 0.000 0.334) 0.533 2.549 ( -0.240 0.000 0.367) 0.439 2.676 ( 0.490 0.000 -0.088) 0.498 2.712 ( -1.446 0.000 -0.056) 1.447 2.729 ( 0.911 0.000 1.607) 1.847 2.737 ( 3.238 0.000 1.377) 3.519 3.001 ( 0.100 0.000 0.714) 0.721 3.025 ( 0.023 0.000 0.203) 0.204 3.346 ( -0.412 0.000 -0.245) 0.480 3.353 ( -0.534 0.000 -0.464) 0.707 3.762 ( 0.462 0.000 0.838) 0.957 3.824 ( -0.291 0.000 -0.588) 0.656 4.050 ( -0.618 0.000 -0.310) 0.691 4.060 ( 0.044 0.000 0.139) 0.146 4.072 ( 0.320 0.000 0.366) 0.486 4.090 ( 0.267 0.000 -0.701) 0.750 4.125 ( -0.312 0.000 -0.208) 0.375 4.127 ( 0.213 0.000 -0.278) 0.350 4.184 ( -0.157 0.000 0.492) 0.516 4.186 ( 0.019 0.000 0.472) 0.473 4.767 ( 0.055 0.000 0.152) 0.162 4.799 ( 2.227 0.000 -0.187) 2.235 5.181 ( 0.117 0.000 0.226) 0.255 5.185 ( -0.048 0.000 -0.019) 0.052 5.843 ( -0.194 0.000 0.076) 0.208 5.856 ( 0.196 0.000 -0.063) 0.206 6.813 ( 0.120 0.000 0.064) 0.136 6.822 ( -0.287 0.000 -0.210) 0.356 6.895 ( -0.081 0.000 0.128) 0.151 6.898 ( -0.133 0.000 -0.029) 0.136 7.292 ( 0.078 0.000 0.490) 0.496 7.314 ( 1.857 0.000 -0.153) 1.863 7.439 ( -0.024 0.000 0.049) 0.055 7.444 ( 0.372 0.000 -0.089) 0.382 11.294 ( -0.029 0.000 1.131) 1.131 11.376 ( 0.301 0.000 -0.625) 0.694 11.454 ( 0.976 0.000 -0.056) 0.978 11.464 ( -0.370 0.000 -0.392) 0.539 13.011 ( 1.710 0.000 0.314) 1.739 13.048 ( -2.810 0.000 -0.824) 2.929 13.142 ( 17.580 0.000 0.388) 17.585 13.155 ( -2.749 0.000 0.027) 2.749 13.891 ( 0.294 0.000 1.165) 1.201 13.908 ( -0.671 0.000 0.796) 1.041 14.099 ( 0.803 0.000 0.747) 1.096 14.141 ( -7.252 0.000 -0.362) 7.262 ======================= Grid point 36 (14/54) ======================= q-point: ( 0.14 0.00 0.20) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.290 ( 6.440 0.000 7.463) 9.857 0.366 ( 12.183 0.000 5.492) 13.364 0.583 ( 7.953 0.000 2.336) 8.289 0.616 ( 4.053 0.000 0.972) 4.168 0.630 ( 6.499 0.000 1.711) 6.720 0.694 ( 7.576 0.000 10.507) 12.954 0.786 ( 5.896 0.000 0.936) 5.970 0.803 ( -0.349 0.000 -0.693) 0.776 0.849 ( 3.027 0.000 -1.457) 3.359 0.865 ( 3.520 0.000 0.436) 3.547 0.979 ( 1.728 0.000 -2.052) 2.683 1.002 ( 1.391 0.000 -0.270) 1.417 1.083 ( 3.415 0.000 0.154) 3.419 1.171 ( -1.484 0.000 -1.352) 2.008 1.197 ( -2.696 0.000 -1.828) 3.257 1.200 ( 0.071 0.000 1.486) 1.488 1.242 ( 3.254 0.000 3.715) 4.939 1.258 ( 0.683 0.000 0.794) 1.048 1.306 ( -0.220 0.000 1.661) 1.676 1.356 ( 0.027 0.000 1.512) 1.512 1.410 ( 0.210 0.000 -1.714) 1.727 1.419 ( -0.774 0.000 1.823) 1.980 1.447 ( -0.445 0.000 2.612) 2.649 1.516 ( -2.274 0.000 1.512) 2.731 1.539 ( 0.077 0.000 -0.570) 0.575 1.563 ( 1.697 0.000 0.257) 1.717 1.613 ( -1.454 0.000 -1.383) 2.007 1.621 ( 0.730 0.000 2.318) 2.430 1.647 ( 0.377 0.000 -1.133) 1.194 1.662 ( -0.062 0.000 1.713) 1.714 1.722 ( 1.278 0.000 -1.367) 1.871 1.726 ( 1.592 0.000 -4.313) 4.598 1.737 ( -3.065 0.000 -0.762) 3.158 1.812 ( -3.612 0.000 -0.993) 3.747 1.847 ( -0.815 0.000 0.072) 0.818 1.860 ( -4.132 0.000 -1.144) 4.288 1.896 ( 0.699 0.000 -1.279) 1.457 1.946 ( 0.182 0.000 -1.997) 2.005 2.008 ( 2.608 0.000 -0.104) 2.610 2.020 ( 0.417 0.000 -1.341) 1.405 2.140 ( 1.779 0.000 -0.588) 1.873 2.191 ( -1.093 0.000 -3.005) 3.198 2.263 ( 0.686 0.000 0.584) 0.901 2.313 ( -2.796 0.000 -1.937) 3.401 2.520 ( -1.801 0.000 0.095) 1.804 2.530 ( -1.075 0.000 0.439) 1.161 2.680 ( -1.548 0.000 0.172) 1.557 2.686 ( 0.465 0.000 0.751) 0.883 2.736 ( -0.149 0.000 0.717) 0.733 2.774 ( -0.221 0.000 0.624) 0.661 3.014 ( 0.959 0.000 0.671) 1.171 3.029 ( 0.571 0.000 0.452) 0.729 3.340 ( -0.345 0.000 -0.333) 0.479 3.344 ( 0.172 0.000 -0.145) 0.225 3.783 ( 1.340 0.000 0.995) 1.669 3.821 ( 0.053 0.000 -0.721) 0.723 4.029 ( -1.446 0.000 -0.271) 1.472 4.042 ( -1.765 0.000 0.319) 1.794 4.053 ( -1.917 0.000 0.302) 1.941 4.083 ( -1.080 0.000 -0.642) 1.257 4.113 ( -0.774 0.000 -0.281) 0.823 4.133 ( 0.397 0.000 -0.301) 0.498 4.196 ( 1.031 0.000 0.469) 1.133 4.204 ( 1.693 0.000 0.525) 1.772 4.772 ( 0.290 0.000 0.187) 0.345 4.801 ( -0.696 0.000 -0.631) 0.940 5.184 ( -0.006 0.000 0.009) 0.011 5.184 ( 0.111 0.000 0.237) 0.262 5.842 ( -0.094 0.000 0.139) 0.168 5.859 ( 0.141 0.000 -0.006) 0.142 6.817 ( 0.185 0.000 0.085) 0.203 6.818 ( -0.061 0.000 -0.188) 0.197 6.894 ( 0.037 0.000 0.139) 0.144 6.895 ( -0.077 0.000 -0.020) 0.079 7.291 ( -0.209 0.000 0.367) 0.423 7.321 ( -0.491 0.000 -0.121) 0.506 7.438 ( -0.087 0.000 0.019) 0.089 7.445 ( -0.187 0.000 -0.001) 0.187 11.287 ( -0.738 0.000 1.061) 1.293 11.373 ( -0.541 0.000 -0.532) 0.759 11.442 ( -1.774 0.000 -0.551) 1.858 11.449 ( -1.601 0.000 -0.548) 1.692 13.020 ( -0.205 0.000 -2.486) 2.494 13.020 ( -1.014 0.000 -0.261) 1.047 13.150 ( 2.411 0.000 -0.579) 2.480 13.443 ( 10.064 0.000 -7.117) 12.326 13.870 ( -3.712 0.000 2.664) 4.569 13.880 ( -2.141 0.000 0.251) 2.156 13.902 ( -10.289 0.000 8.982) 13.658 14.075 ( -3.206 0.000 1.191) 3.421 ======================= Grid point 37 (15/54) ======================= q-point: ( 0.29 0.00 0.20) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.453 ( 9.496 0.000 4.886) 10.680 0.607 ( 11.617 0.000 5.081) 12.679 0.636 ( -1.678 0.000 -4.032) 4.368 0.706 ( 3.641 0.000 0.172) 3.645 0.758 ( 9.238 0.000 1.881) 9.428 0.827 ( 2.980 0.000 -1.346) 3.270 0.871 ( 3.336 0.000 -0.407) 3.360 0.922 ( 2.991 0.000 -2.092) 3.650 0.929 ( 10.238 0.000 4.479) 11.175 0.988 ( 8.044 0.000 -2.143) 8.325 0.997 ( 2.730 0.000 2.932) 4.006 1.040 ( 0.610 0.000 -0.461) 0.765 1.070 ( -6.874 0.000 2.117) 7.192 1.106 ( -2.336 0.000 -1.356) 2.701 1.194 ( 0.106 0.000 2.053) 2.055 1.196 ( 2.933 0.000 -0.723) 3.021 1.272 ( -0.227 0.000 -1.657) 1.672 1.292 ( 0.124 0.000 -0.534) 0.548 1.329 ( 1.846 0.000 1.886) 2.639 1.371 ( 2.312 0.000 4.603) 5.151 1.403 ( -1.055 0.000 4.603) 4.722 1.404 ( -0.959 0.000 -2.226) 2.424 1.470 ( 1.805 0.000 3.488) 3.927 1.475 ( -1.285 0.000 0.480) 1.371 1.526 ( -0.737 0.000 -1.979) 2.112 1.570 ( -2.458 0.000 -0.122) 2.461 1.587 ( 0.005 0.000 0.173) 0.173 1.631 ( -0.145 0.000 0.565) 0.583 1.651 ( -1.911 0.000 -1.455) 2.402 1.653 ( 0.690 0.000 1.816) 1.942 1.690 ( -0.219 0.000 3.512) 3.518 1.743 ( -0.053 0.000 -2.712) 2.713 1.746 ( -3.774 0.000 -0.190) 3.779 1.762 ( 0.268 0.000 -4.593) 4.600 1.774 ( 0.234 0.000 0.711) 0.749 1.852 ( -0.921 0.000 0.049) 0.923 1.884 ( -1.502 0.000 -1.036) 1.825 1.919 ( -1.473 0.000 -1.371) 2.013 2.042 ( 1.687 0.000 -1.036) 1.980 2.074 ( 3.600 0.000 -0.363) 3.618 2.180 ( 2.386 0.000 -0.430) 2.424 2.185 ( 0.772 0.000 -2.561) 2.674 2.266 ( -1.986 0.000 -1.317) 2.383 2.266 ( -0.491 0.000 -0.268) 0.559 2.485 ( -1.576 0.000 0.335) 1.611 2.516 ( -0.479 0.000 0.497) 0.690 2.659 ( -0.569 0.000 -0.279) 0.633 2.693 ( 0.070 0.000 0.832) 0.835 2.731 ( -0.315 0.000 -0.486) 0.579 2.743 ( -2.516 0.000 -0.459) 2.557 3.031 ( 0.639 0.000 0.464) 0.789 3.043 ( 0.604 0.000 0.178) 0.630 3.342 ( 0.377 0.000 0.456) 0.592 3.349 ( 0.253 0.000 0.138) 0.288 3.806 ( 0.812 0.000 0.709) 1.078 3.825 ( 0.341 0.000 -0.611) 0.699 3.996 ( -1.874 0.000 -0.108) 1.877 4.004 ( -1.907 0.000 0.317) 1.933 4.011 ( -2.145 0.000 0.144) 2.150 4.050 ( -2.084 0.000 -0.582) 2.164 4.101 ( -0.410 0.000 -0.018) 0.410 4.140 ( 0.383 0.000 -0.351) 0.519 4.223 ( 1.498 0.000 0.500) 1.579 4.238 ( 1.618 0.000 0.494) 1.692 4.777 ( 0.327 0.000 0.098) 0.342 4.796 ( 0.217 0.000 -0.829) 0.857 5.184 ( 0.052 0.000 0.053) 0.074 5.185 ( -0.049 0.000 0.179) 0.185 5.840 ( -0.040 0.000 0.234) 0.237 5.861 ( 0.041 0.000 -0.032) 0.052 6.818 ( -0.031 0.000 0.020) 0.037 6.819 ( 0.117 0.000 -0.263) 0.288 6.896 ( 0.175 0.000 0.026) 0.177 6.897 ( 0.173 0.000 0.112) 0.206 7.286 ( -0.353 0.000 0.176) 0.394 7.310 ( -0.600 0.000 0.032) 0.601 7.436 ( -0.085 0.000 0.000) 0.085 7.441 ( -0.192 0.000 0.041) 0.197 11.272 ( -0.824 0.000 0.895) 1.217 11.359 ( -0.739 0.000 -0.695) 1.015 11.401 ( -2.191 0.000 -0.397) 2.227 11.404 ( -2.671 0.000 0.093) 2.673 12.996 ( -0.995 0.000 -2.098) 2.322 13.026 ( 0.877 0.000 -3.718) 3.820 13.212 ( 3.359 0.000 1.139) 3.547 13.508 ( -1.747 0.000 -0.849) 1.942 13.763 ( -3.069 0.000 4.768) 5.670 13.838 ( -1.830 0.000 -0.455) 1.886 13.840 ( -1.624 0.000 2.043) 2.610 13.994 ( -4.773 0.000 1.155) 4.911 ======================= Grid point 38 (16/54) ======================= q-point: ( 0.43 0.00 0.20) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.605 ( 0.344 0.000 -1.209) 1.257 0.643 ( 8.790 0.000 1.686) 8.950 0.704 ( -2.940 0.000 0.836) 3.057 0.795 ( -0.684 0.000 -1.415) 1.572 0.868 ( 2.361 0.000 1.262) 2.677 0.906 ( 0.062 0.000 -0.932) 0.934 0.907 ( 4.396 0.000 -0.029) 4.396 0.938 ( 1.020 0.000 -0.798) 1.295 0.949 ( 2.846 0.000 2.481) 3.776 1.008 ( -1.727 0.000 -0.134) 1.732 1.052 ( 1.584 0.000 0.282) 1.609 1.055 ( -1.404 0.000 -1.867) 2.336 1.131 ( 4.842 0.000 -2.840) 5.614 1.135 ( 5.892 0.000 -0.807) 5.947 1.193 ( -2.380 0.000 1.552) 2.841 1.208 ( 0.737 0.000 1.528) 1.697 1.254 ( -3.002 0.000 -2.483) 3.896 1.292 ( 0.801 0.000 0.409) 0.899 1.330 ( -2.722 0.000 -2.288) 3.556 1.367 ( -1.735 0.000 0.001) 1.735 1.393 ( 0.669 0.000 4.066) 4.121 1.421 ( -0.643 0.000 3.477) 3.536 1.450 ( -2.634 0.000 1.095) 2.853 1.484 ( -1.728 0.000 2.307) 2.883 1.525 ( 1.458 0.000 0.458) 1.528 1.531 ( -0.007 0.000 5.019) 5.019 1.588 ( 0.525 0.000 -0.559) 0.767 1.630 ( 0.361 0.000 0.572) 0.677 1.638 ( 0.387 0.000 -0.015) 0.387 1.671 ( 1.605 0.000 0.998) 1.890 1.676 ( -2.309 0.000 1.176) 2.592 1.681 ( -1.560 0.000 -0.855) 1.779 1.744 ( 0.911 0.000 -2.877) 3.018 1.748 ( -2.448 0.000 -2.806) 3.724 1.793 ( 1.286 0.000 1.920) 2.311 1.836 ( 0.203 0.000 -0.192) 0.280 1.868 ( 0.358 0.000 0.468) 0.589 1.927 ( 2.220 0.000 0.442) 2.263 2.068 ( 0.865 0.000 -0.846) 1.210 2.121 ( 0.862 0.000 0.017) 0.862 2.211 ( 1.929 0.000 -1.244) 2.296 2.226 ( 1.910 0.000 -0.334) 1.939 2.241 ( -0.423 0.000 -0.847) 0.947 2.247 ( -0.890 0.000 -0.852) 1.231 2.467 ( -0.260 0.000 0.860) 0.899 2.513 ( 0.186 0.000 0.614) 0.641 2.658 ( 0.301 0.000 -1.506) 1.536 2.690 ( -0.378 0.000 0.497) 0.624 2.696 ( -1.743 0.000 -0.281) 1.765 2.723 ( -0.516 0.000 -1.671) 1.749 3.036 ( -0.152 0.000 0.178) 0.234 3.047 ( -0.147 0.000 -0.139) 0.202 3.350 ( 0.414 0.000 0.810) 0.910 3.353 ( 0.175 0.000 0.334) 0.377 3.813 ( -0.036 0.000 0.253) 0.255 3.830 ( 0.247 0.000 -0.479) 0.539 3.968 ( -0.713 0.000 0.098) 0.720 3.980 ( -1.031 0.000 0.202) 1.050 3.982 ( -0.186 0.000 0.104) 0.213 4.011 ( -1.667 0.000 -0.366) 1.707 4.100 ( 0.281 0.000 0.573) 0.638 4.145 ( 0.138 0.000 -0.337) 0.365 4.243 ( 0.370 0.000 0.164) 0.405 4.257 ( 0.201 0.000 -0.045) 0.206 4.786 ( 0.546 0.000 0.429) 0.694 4.803 ( 0.394 0.000 -0.703) 0.806 5.183 ( -0.100 0.000 0.110) 0.149 5.185 ( 0.021 0.000 0.048) 0.053 5.841 ( 0.072 0.000 0.264) 0.273 5.859 ( -0.253 0.000 -0.276) 0.375 6.817 ( 0.021 0.000 0.078) 0.081 6.822 ( 0.253 0.000 -0.141) 0.290 6.900 ( 0.095 0.000 -0.048) 0.106 6.900 ( 0.078 0.000 0.003) 0.078 7.280 ( -0.215 0.000 0.074) 0.227 7.299 ( -0.504 0.000 -0.201) 0.542 7.435 ( -0.023 0.000 0.004) 0.023 7.438 ( -0.128 0.000 -0.010) 0.129 11.261 ( -0.333 0.000 0.709) 0.783 11.343 ( -0.921 0.000 -1.385) 1.663 11.363 ( -1.327 0.000 0.470) 1.408 11.373 ( -0.303 0.000 0.344) 0.459 12.982 ( -0.294 0.000 -2.657) 2.674 13.039 ( 0.783 0.000 -4.704) 4.769 13.267 ( 1.989 0.000 2.603) 3.276 13.438 ( -4.570 0.000 1.613) 4.846 13.735 ( -0.583 0.000 1.586) 1.690 13.821 ( 0.318 0.000 -1.060) 1.107 13.832 ( 0.392 0.000 2.000) 2.038 13.914 ( -3.237 0.000 1.120) 3.425 ======================= Grid point 39 (17/54) ======================= q-point: (-0.43 0.00 0.20) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.569 ( -8.120 0.000 -0.942) 8.175 0.608 ( -7.771 0.000 0.797) 7.812 0.669 ( 0.743 0.000 -0.983) 1.232 0.795 ( -1.914 0.000 3.250) 3.772 0.847 ( 4.114 0.000 0.076) 4.115 0.916 ( -3.519 0.000 0.652) 3.579 0.931 ( -3.068 0.000 -0.399) 3.093 0.957 ( 2.022 0.000 0.059) 2.023 1.002 ( -0.970 0.000 -2.931) 3.087 1.033 ( -0.143 0.000 -1.208) 1.217 1.054 ( -1.366 0.000 2.225) 2.611 1.066 ( 2.309 0.000 -1.155) 2.581 1.132 ( -3.891 0.000 0.175) 3.895 1.138 ( -2.548 0.000 0.984) 2.731 1.203 ( 2.458 0.000 -2.232) 3.321 1.206 ( -0.565 0.000 0.740) 0.931 1.213 ( -5.127 0.000 -0.297) 5.135 1.229 ( -1.901 0.000 -3.145) 3.674 1.299 ( -0.639 0.000 0.452) 0.783 1.317 ( -3.944 0.000 -1.870) 4.365 1.355 ( -1.552 0.000 1.702) 2.303 1.376 ( -0.607 0.000 2.437) 2.511 1.457 ( -1.206 0.000 1.623) 2.021 1.481 ( 2.373 0.000 2.335) 3.330 1.521 ( -2.744 0.000 1.833) 3.300 1.540 ( -0.624 0.000 0.314) 0.698 1.582 ( 0.859 0.000 0.863) 1.218 1.643 ( -0.082 0.000 0.763) 0.768 1.657 ( 1.219 0.000 1.340) 1.811 1.661 ( 0.726 0.000 0.048) 0.728 1.670 ( -0.774 0.000 -0.792) 1.107 1.699 ( 0.748 0.000 2.790) 2.888 1.736 ( 3.210 0.000 -2.767) 4.238 1.752 ( 0.155 0.000 -1.808) 1.815 1.825 ( 1.302 0.000 1.580) 2.047 1.866 ( 2.931 0.000 0.459) 2.966 1.893 ( 1.977 0.000 1.083) 2.254 1.977 ( 2.232 0.000 -0.907) 2.409 2.078 ( 0.450 0.000 0.268) 0.524 2.111 ( -1.257 0.000 0.919) 1.557 2.210 ( -1.867 0.000 -0.544) 1.945 2.230 ( -0.575 0.000 -0.740) 0.937 2.255 ( 1.895 0.000 -0.216) 1.908 2.267 ( 1.073 0.000 -0.865) 1.378 2.476 ( 0.981 0.000 1.159) 1.519 2.523 ( 0.678 0.000 0.382) 0.778 2.649 ( -0.495 0.000 -0.807) 0.947 2.682 ( -0.335 0.000 0.162) 0.372 2.700 ( 1.513 0.000 -0.352) 1.554 2.704 ( -1.292 0.000 -2.674) 2.969 3.031 ( -0.320 0.000 0.084) 0.331 3.041 ( -0.360 0.000 -0.302) 0.470 3.358 ( 0.287 0.000 0.503) 0.579 3.359 ( 0.372 0.000 0.906) 0.979 3.806 ( -0.717 0.000 -0.007) 0.717 3.832 ( 0.041 0.000 -0.333) 0.336 3.973 ( 1.049 0.000 0.156) 1.060 3.977 ( 0.842 0.000 0.029) 0.843 3.987 ( 0.199 0.000 0.289) 0.351 4.004 ( 1.354 0.000 -0.621) 1.490 4.110 ( 0.605 0.000 0.861) 1.053 4.145 ( -0.172 0.000 -0.423) 0.457 4.236 ( -1.017 0.000 -0.003) 1.017 4.246 ( -1.260 0.000 -0.141) 1.268 4.795 ( 0.124 0.000 0.563) 0.577 4.803 ( -0.490 0.000 -0.742) 0.889 5.182 ( -0.072 0.000 0.092) 0.117 5.185 ( -0.024 0.000 0.042) 0.048 5.844 ( 0.184 0.000 0.397) 0.437 5.852 ( -0.329 0.000 -0.460) 0.566 6.819 ( 0.081 0.000 0.071) 0.108 6.827 ( 0.178 0.000 0.011) 0.178 6.899 ( -0.099 0.000 -0.060) 0.116 6.899 ( -0.078 0.000 -0.022) 0.081 7.279 ( 0.071 0.000 0.107) 0.129 7.290 ( -0.410 0.000 -0.401) 0.574 7.435 ( 0.057 0.000 0.026) 0.062 7.436 ( -0.034 0.000 -0.050) 0.060 11.260 ( 0.172 0.000 0.732) 0.752 11.331 ( -0.007 0.000 -1.247) 1.247 11.362 ( 1.219 0.000 0.391) 1.280 11.388 ( 1.546 0.000 0.291) 1.574 12.977 ( -0.016 0.000 -2.564) 2.564 13.044 ( 0.070 0.000 -5.678) 5.678 13.290 ( 0.087 0.000 3.685) 3.686 13.350 ( -4.722 0.000 0.615) 4.762 13.746 ( 1.727 0.000 1.129) 2.063 13.848 ( 2.094 0.000 -0.993) 2.318 13.856 ( 2.000 0.000 2.932) 3.550 13.885 ( 0.623 0.000 0.842) 1.047 ======================= Grid point 40 (18/54) ======================= q-point: (-0.29 0.00 0.20) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.407 ( -8.397 0.000 2.055) 8.645 0.428 ( -8.306 0.000 6.970) 10.843 0.697 ( -2.766 0.000 -0.802) 2.879 0.720 ( -4.058 0.000 3.058) 5.082 0.795 ( -8.196 0.000 1.139) 8.275 0.848 ( -8.609 0.000 -0.528) 8.625 0.904 ( -2.260 0.000 1.331) 2.623 0.907 ( -0.880 0.000 0.037) 0.881 0.929 ( -7.175 0.000 -1.941) 7.433 0.952 ( -9.111 0.000 -0.727) 9.140 0.984 ( -2.004 0.000 0.901) 2.197 1.032 ( -3.457 0.000 -0.102) 3.458 1.081 ( -2.594 0.000 3.543) 4.391 1.124 ( 2.878 0.000 -1.037) 3.059 1.138 ( 1.212 0.000 -1.958) 2.303 1.151 ( -3.960 0.000 -5.043) 6.411 1.250 ( 0.956 0.000 -0.701) 1.186 1.267 ( -0.807 0.000 1.451) 1.661 1.284 ( 1.763 0.000 0.697) 1.896 1.320 ( 4.496 0.000 -1.349) 4.694 1.353 ( -0.158 0.000 0.337) 0.372 1.380 ( -1.091 0.000 1.602) 1.938 1.435 ( -0.793 0.000 0.439) 0.907 1.442 ( -0.687 0.000 2.470) 2.564 1.524 ( -0.705 0.000 0.053) 0.707 1.536 ( 1.563 0.000 1.012) 1.862 1.602 ( -2.055 0.000 -0.263) 2.072 1.621 ( 0.435 0.000 -0.443) 0.621 1.652 ( 0.685 0.000 1.610) 1.750 1.695 ( 1.464 0.000 -1.410) 2.033 1.712 ( 3.439 0.000 1.024) 3.588 1.733 ( 2.067 0.000 2.879) 3.544 1.755 ( 0.530 0.000 -1.522) 1.611 1.790 ( 3.152 0.000 -0.802) 3.252 1.821 ( -1.729 0.000 0.585) 1.825 1.930 ( 2.369 0.000 -0.467) 2.415 1.939 ( 2.219 0.000 0.688) 2.323 1.983 ( -0.892 0.000 -3.207) 3.329 2.084 ( -0.310 0.000 1.547) 1.577 2.102 ( 0.018 0.000 0.481) 0.481 2.170 ( -2.027 0.000 -0.996) 2.258 2.220 ( -0.083 0.000 -0.580) 0.586 2.264 ( -1.193 0.000 -1.466) 1.889 2.275 ( 0.354 0.000 0.488) 0.603 2.503 ( 1.659 0.000 1.012) 1.943 2.534 ( 0.333 0.000 -0.370) 0.498 2.660 ( 1.655 0.000 0.929) 1.898 2.678 ( -0.764 0.000 -2.269) 2.394 2.683 ( 0.413 0.000 0.132) 0.434 2.726 ( 0.949 0.000 -0.612) 1.129 3.023 ( -0.593 0.000 0.316) 0.672 3.033 ( -0.499 0.000 -0.111) 0.511 3.362 ( 0.010 0.000 0.480) 0.480 3.364 ( 0.019 0.000 0.660) 0.660 3.787 ( -1.170 0.000 0.030) 1.171 3.832 ( -0.039 0.000 -0.181) 0.185 4.003 ( 2.056 0.000 -0.488) 2.113 4.005 ( 1.666 0.000 0.386) 1.710 4.009 ( 2.078 0.000 0.219) 2.090 4.040 ( 2.119 0.000 -0.911) 2.306 4.120 ( 0.344 0.000 0.628) 0.716 4.137 ( -0.542 0.000 -0.595) 0.805 4.212 ( -1.244 0.000 0.333) 1.288 4.218 ( -1.394 0.000 0.661) 1.542 4.782 ( -1.422 0.000 -1.035) 1.759 4.788 ( -0.744 0.000 0.123) 0.754 5.181 ( -0.043 0.000 0.129) 0.136 5.185 ( -0.004 0.000 0.053) 0.053 5.848 ( 0.177 0.000 0.540) 0.568 5.848 ( 0.011 0.000 -0.339) 0.340 6.818 ( -0.177 0.000 -0.092) 0.200 6.828 ( -0.046 0.000 0.049) 0.068 6.898 ( -0.086 0.000 0.079) 0.116 6.898 ( 0.002 0.000 0.068) 0.068 7.283 ( -0.297 0.000 -0.312) 0.431 7.283 ( 0.270 0.000 0.248) 0.367 7.436 ( 0.049 0.000 -0.046) 0.067 7.437 ( 0.095 0.000 0.052) 0.108 11.270 ( 0.748 0.000 0.929) 1.192 11.341 ( 1.061 0.000 -1.011) 1.465 11.400 ( 2.350 0.000 -0.061) 2.350 11.424 ( 2.003 0.000 0.104) 2.006 12.976 ( 0.141 0.000 -2.075) 2.080 13.029 ( -1.080 0.000 -6.412) 6.502 13.254 ( -5.503 0.000 -0.892) 5.575 13.274 ( -2.067 0.000 3.891) 4.406 13.798 ( 3.314 0.000 0.872) 3.426 13.876 ( 1.365 0.000 0.778) 1.571 13.923 ( 4.973 0.000 5.432) 7.365 13.950 ( 5.044 0.000 -0.662) 5.087 ======================= Grid point 41 (19/54) ======================= q-point: (-0.14 0.00 0.20) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.270 ( -5.758 0.000 7.014) 9.075 0.348 ( -1.503 0.000 15.880) 15.951 0.484 ( -14.818 0.000 6.335) 16.115 0.603 ( -8.040 0.000 1.422) 8.165 0.674 ( -5.019 0.000 4.744) 6.907 0.717 ( -6.438 0.000 1.254) 6.559 0.757 ( -7.520 0.000 -2.038) 7.791 0.810 ( -2.348 0.000 -4.600) 5.165 0.863 ( -3.116 0.000 3.065) 4.371 0.876 ( -1.969 0.000 -0.561) 2.048 0.945 ( -2.289 0.000 -0.103) 2.292 1.010 ( 0.531 0.000 -2.799) 2.849 1.068 ( -3.445 0.000 -5.823) 6.766 1.102 ( 3.589 0.000 4.111) 5.457 1.127 ( 0.018 0.000 -1.869) 1.869 1.196 ( 2.042 0.000 -0.524) 2.108 1.231 ( -1.583 0.000 -0.413) 1.636 1.288 ( 2.352 0.000 1.997) 3.086 1.330 ( -0.103 0.000 3.002) 3.004 1.335 ( -2.445 0.000 -0.397) 2.477 1.354 ( 2.199 0.000 1.980) 2.960 1.379 ( 2.381 0.000 -1.424) 2.774 1.433 ( 0.468 0.000 -0.420) 0.629 1.488 ( 3.089 0.000 5.218) 6.064 1.520 ( 0.433 0.000 1.031) 1.118 1.575 ( -1.283 0.000 -1.091) 1.684 1.576 ( 0.425 0.000 0.829) 0.931 1.588 ( 0.483 0.000 -0.051) 0.486 1.688 ( -1.348 0.000 -2.132) 2.522 1.695 ( 1.473 0.000 1.110) 1.844 1.744 ( -0.767 0.000 -1.000) 1.260 1.778 ( -0.795 0.000 -0.492) 0.935 1.797 ( 3.635 0.000 0.661) 3.694 1.799 ( 3.002 0.000 -0.684) 3.079 1.852 ( 2.703 0.000 -0.095) 2.705 1.913 ( -2.023 0.000 -3.754) 4.264 1.958 ( -0.769 0.000 0.780) 1.095 1.989 ( -0.074 0.000 -1.683) 1.684 2.046 ( -6.693 0.000 -5.114) 8.423 2.056 ( -2.203 0.000 -0.674) 2.303 2.136 ( -1.519 0.000 -1.239) 1.960 2.227 ( 0.316 0.000 -0.710) 0.777 2.240 ( -0.472 0.000 -0.812) 0.939 2.314 ( 4.587 0.000 2.905) 5.429 2.534 ( 1.204 0.000 0.771) 1.430 2.537 ( 0.320 0.000 -0.305) 0.442 2.670 ( 0.108 0.000 -1.505) 1.509 2.696 ( 1.486 0.000 0.463) 1.557 2.703 ( 1.409 0.000 1.418) 1.999 2.732 ( -0.257 0.000 -0.443) 0.512 3.009 ( -0.771 0.000 0.566) 0.956 3.024 ( -0.254 0.000 0.253) 0.359 3.357 ( -0.539 0.000 0.120) 0.552 3.359 ( -0.431 0.000 0.343) 0.551 3.766 ( -0.840 0.000 0.390) 0.926 3.830 ( -0.207 0.000 -0.268) 0.338 4.041 ( 1.618 0.000 0.116) 1.622 4.041 ( 1.721 0.000 0.298) 1.746 4.048 ( 1.758 0.000 -0.211) 1.771 4.075 ( 1.455 0.000 -0.938) 1.731 4.126 ( 0.194 0.000 0.204) 0.282 4.127 ( -0.290 0.000 -0.516) 0.591 4.193 ( -0.770 0.000 0.534) 0.937 4.197 ( -0.870 0.000 0.958) 1.294 4.761 ( -0.053 0.000 0.281) 0.286 4.773 ( -0.666 0.000 -0.099) 0.673 5.180 ( -0.012 0.000 0.179) 0.179 5.185 ( -0.001 0.000 0.027) 0.027 5.849 ( -0.178 0.000 0.313) 0.359 5.851 ( 0.254 0.000 -0.143) 0.291 6.814 ( -0.205 0.000 -0.093) 0.225 6.826 ( -0.126 0.000 -0.081) 0.150 6.896 ( -0.073 0.000 0.149) 0.166 6.899 ( 0.036 0.000 0.073) 0.081 7.282 ( 0.496 0.000 0.662) 0.828 7.288 ( 0.271 0.000 0.424) 0.504 7.438 ( 0.157 0.000 0.052) 0.166 7.438 ( 0.058 0.000 0.064) 0.087 11.286 ( 0.706 0.000 1.088) 1.297 11.363 ( 1.104 0.000 -0.800) 1.363 11.437 ( 1.177 0.000 -0.376) 1.235 11.456 ( 1.153 0.000 -0.136) 1.161 12.983 ( 0.908 0.000 -1.097) 1.424 12.999 ( -0.535 0.000 -3.649) 3.688 13.138 ( -6.061 0.000 -0.692) 6.100 13.221 ( -3.605 0.000 2.624) 4.459 13.860 ( 2.697 0.000 0.868) 2.833 13.903 ( 1.019 0.000 0.995) 1.424 14.046 ( 4.384 0.000 -0.135) 4.386 14.064 ( 8.919 0.000 6.037) 10.770 ======================= Grid point 42 (20/54) ======================= q-point: ( 0.00 0.25 0.20) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.282 ( -2.972 5.573 8.207) 10.356 0.327 ( 0.309 7.344 7.962) 10.837 0.483 ( -2.306 -3.564 4.088) 5.893 0.541 ( 2.119 1.427 7.598) 8.016 0.549 ( 1.517 4.878 4.474) 6.791 0.692 ( 1.530 1.070 3.260) 3.757 0.722 ( 0.238 2.381 -0.145) 2.397 0.785 ( -0.211 -1.118 1.588) 1.954 0.802 ( 0.538 -0.301 -3.051) 3.113 0.875 ( -1.471 0.631 -0.809) 1.793 0.935 ( 1.461 1.348 -2.472) 3.172 1.011 ( 0.326 -0.728 -2.482) 2.607 1.073 ( -0.071 2.232 -2.504) 3.355 1.143 ( 1.921 -1.796 -2.538) 3.655 1.164 ( 1.337 -0.333 2.930) 3.238 1.195 ( 0.697 -0.463 2.524) 2.659 1.218 ( 0.733 0.950 2.787) 3.034 1.275 ( 0.276 -2.787 0.170) 2.805 1.306 ( -0.352 -0.873 0.455) 1.045 1.324 ( -1.079 0.251 -0.775) 1.352 1.361 ( 0.226 -2.993 1.666) 3.433 1.414 ( 0.288 -1.222 -0.487) 1.347 1.464 ( -0.051 -2.621 0.547) 2.678 1.480 ( 1.148 0.334 3.537) 3.733 1.487 ( 2.422 -2.038 -0.310) 3.181 1.550 ( 0.558 -1.529 3.702) 4.044 1.609 ( 0.571 0.152 -0.099) 0.599 1.620 ( 1.028 -0.623 -1.488) 1.913 1.681 ( -0.450 1.884 -0.421) 1.983 1.694 ( -1.722 2.376 0.330) 2.953 1.712 ( -0.853 0.304 -0.411) 0.995 1.743 ( -1.545 -0.778 -0.832) 1.920 1.777 ( -4.428 -1.441 -0.684) 4.707 1.832 ( -1.122 -0.426 -1.747) 2.120 1.850 ( 1.640 -0.277 -0.592) 1.765 1.897 ( 0.900 -1.233 -0.674) 1.669 1.907 ( -0.166 0.740 -0.653) 1.000 1.940 ( -2.460 -0.615 0.020) 2.536 2.024 ( -0.896 3.693 -2.204) 4.393 2.063 ( -1.140 1.726 -3.536) 4.096 2.140 ( -0.383 1.567 -1.571) 2.251 2.176 ( 0.005 -1.068 -1.773) 2.070 2.289 ( 0.019 1.912 -0.016) 1.912 2.367 ( -1.469 -0.783 -3.822) 4.168 2.542 ( -0.617 0.063 -0.059) 0.623 2.548 ( 0.028 -0.123 0.063) 0.141 2.685 ( 0.579 0.900 0.121) 1.077 2.710 ( -0.788 0.376 0.480) 0.996 2.723 ( 1.146 -0.692 0.848) 1.584 2.742 ( 1.657 -0.223 1.539) 2.272 3.005 ( 0.158 0.293 0.505) 0.605 3.019 ( 0.120 -0.480 0.410) 0.642 3.346 ( -0.438 0.023 -0.210) 0.486 3.350 ( -0.508 -0.188 -0.175) 0.569 3.770 ( 0.314 0.860 0.613) 1.102 3.814 ( -0.167 -0.967 -0.399) 1.059 4.055 ( -0.222 0.448 -0.284) 0.575 4.062 ( -0.137 0.196 0.074) 0.250 4.070 ( 0.176 -0.110 0.273) 0.343 4.085 ( 0.244 -0.519 -0.575) 0.812 4.124 ( -0.192 -0.063 -0.160) 0.257 4.126 ( 0.001 -0.114 -0.202) 0.232 4.183 ( 0.286 0.034 0.407) 0.499 4.187 ( 0.059 -0.024 0.514) 0.518 4.764 ( 0.312 -0.116 0.189) 0.382 4.784 ( 0.992 -1.036 0.220) 1.451 5.181 ( -0.016 0.114 0.174) 0.209 5.186 ( 0.069 0.010 0.090) 0.114 5.846 ( -0.078 0.210 0.076) 0.236 5.854 ( 0.145 -0.145 -0.016) 0.206 6.814 ( 0.085 0.098 0.055) 0.141 6.820 ( -0.155 -0.181 -0.054) 0.244 6.895 ( -0.087 0.043 0.094) 0.136 6.898 ( -0.122 -0.034 -0.016) 0.128 7.292 ( 0.227 0.030 0.599) 0.641 7.303 ( 1.081 -0.640 0.584) 1.386 7.439 ( 0.002 0.067 0.010) 0.068 7.443 ( 0.144 -0.101 -0.068) 0.189 11.304 ( -0.011 1.017 1.027) 1.445 11.360 ( 0.149 -1.476 -0.006) 1.484 11.464 ( 0.313 0.873 -0.352) 0.992 11.477 ( -0.250 0.657 -1.691) 1.831 13.026 ( 1.747 1.247 -0.304) 2.168 13.053 ( -2.165 0.285 -0.699) 2.293 13.134 ( 11.232 -0.439 0.314) 11.245 13.149 ( -1.333 -0.624 -0.062) 1.473 13.862 ( -0.640 -1.066 3.126) 3.364 13.948 ( -1.372 -0.573 2.588) 2.985 13.987 ( -3.041 -5.640 6.790) 9.336 14.079 ( 0.590 -2.139 0.592) 2.297 ======================= Grid point 43 (21/54) ======================= q-point: ( 0.14 0.25 0.20) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.377 ( 5.055 5.999 7.091) 10.575 0.406 ( 10.333 4.911 4.368) 12.246 0.541 ( 6.190 -3.682 1.985) 7.470 0.604 ( 6.265 -1.061 1.483) 6.525 0.680 ( 7.811 3.800 3.466) 9.352 0.746 ( 2.729 3.912 1.956) 5.156 0.765 ( 1.736 -2.070 0.541) 2.755 0.803 ( 1.746 -1.332 0.373) 2.228 0.810 ( 4.391 0.625 3.686) 5.767 0.898 ( 4.165 1.212 -1.847) 4.714 0.981 ( 2.335 0.300 -1.145) 2.618 1.026 ( 1.576 1.396 -0.380) 2.139 1.098 ( 3.037 0.951 -1.596) 3.560 1.152 ( -0.941 -0.536 -0.130) 1.091 1.178 ( -1.753 -1.876 -1.588) 3.019 1.220 ( 0.340 0.888 1.429) 1.717 1.239 ( 1.329 -0.092 1.584) 2.069 1.273 ( 0.024 0.354 1.823) 1.857 1.287 ( 1.762 -0.915 2.290) 3.031 1.333 ( 0.487 -1.678 1.360) 2.214 1.377 ( 0.714 -2.565 1.158) 2.903 1.413 ( 0.271 -1.256 0.047) 1.286 1.440 ( -0.953 -0.275 2.028) 2.257 1.485 ( -1.249 -1.783 0.028) 2.177 1.524 ( 0.776 -0.296 2.015) 2.180 1.566 ( 0.237 -1.727 1.945) 2.612 1.604 ( -0.460 0.089 -0.808) 0.934 1.639 ( 0.049 0.566 0.056) 0.571 1.662 ( -0.434 -0.180 -0.285) 0.550 1.670 ( -0.890 1.484 -1.393) 2.221 1.705 ( -0.015 -0.495 -1.941) 2.003 1.714 ( -0.675 -1.511 -0.055) 1.656 1.746 ( 0.660 1.040 -0.423) 1.302 1.801 ( -2.201 -0.420 -1.558) 2.729 1.848 ( -3.129 1.240 -0.519) 3.406 1.864 ( -2.382 0.183 -0.583) 2.459 1.901 ( 0.022 -0.161 -0.868) 0.883 1.934 ( 0.356 -1.182 -2.178) 2.503 2.028 ( 1.427 1.717 -1.021) 2.455 2.043 ( -0.002 1.298 -2.076) 2.448 2.147 ( 1.153 0.748 -1.155) 1.795 2.177 ( 0.202 -0.771 -2.429) 2.557 2.284 ( -0.469 1.322 -0.177) 1.414 2.316 ( -2.739 0.070 -1.627) 3.187 2.521 ( -1.467 0.272 -0.254) 1.513 2.534 ( -1.108 0.071 0.167) 1.123 2.680 ( -1.271 0.701 0.265) 1.476 2.700 ( 0.194 0.867 0.724) 1.146 2.733 ( -0.222 -0.367 0.565) 0.709 2.757 ( -0.383 -1.631 0.614) 1.784 3.018 ( 0.939 0.311 0.484) 1.101 3.027 ( 0.721 -0.181 0.420) 0.853 3.341 ( -0.146 0.117 -0.140) 0.234 3.345 ( 0.116 0.021 -0.085) 0.145 3.787 ( 1.190 0.517 0.788) 1.518 3.816 ( 0.314 -0.548 -0.516) 0.815 4.036 ( -1.546 0.658 -0.258) 1.700 4.044 ( -1.712 0.153 0.178) 1.728 4.053 ( -1.771 0.008 0.251) 1.789 4.077 ( -1.125 -0.630 -0.533) 1.396 4.114 ( -0.651 0.125 -0.293) 0.724 4.128 ( 0.191 -0.428 -0.278) 0.545 4.198 ( 1.102 0.194 0.473) 1.215 4.204 ( 1.590 -0.033 0.525) 1.675 4.771 ( 0.412 0.040 0.034) 0.415 4.790 ( -0.105 -0.902 -0.405) 0.994 5.182 ( 0.050 0.040 0.177) 0.188 5.187 ( -0.005 0.006 0.139) 0.139 5.845 ( -0.062 0.284 0.133) 0.319 5.857 ( 0.100 -0.216 0.034) 0.240 6.817 ( 0.161 0.021 0.059) 0.172 6.818 ( -0.011 -0.033 -0.125) 0.130 6.894 ( 0.019 0.009 0.083) 0.086 6.895 ( -0.068 -0.007 0.002) 0.069 7.294 ( -0.127 0.230 0.410) 0.487 7.312 ( -0.131 -0.713 0.273) 0.775 7.438 ( -0.089 0.078 0.001) 0.119 7.443 ( -0.126 -0.153 0.005) 0.199 11.298 ( -0.724 1.040 0.976) 1.599 11.356 ( -0.591 -1.561 0.017) 1.670 11.447 ( -1.813 0.521 -0.488) 1.949 11.456 ( -1.884 0.335 -1.144) 2.230 13.018 ( -0.941 0.132 -1.544) 1.813 13.026 ( -1.272 0.106 -1.494) 1.966 13.176 ( 3.951 2.880 -0.092) 4.890 13.375 ( 9.363 -6.262 -3.054) 11.671 13.834 ( -2.523 -1.627 2.726) 4.055 13.848 ( -6.493 -2.852 8.554) 11.112 13.940 ( -2.495 3.331 0.630) 4.209 14.055 ( -3.067 -2.052 0.935) 3.807 ======================= Grid point 44 (22/54) ======================= q-point: ( 0.29 0.25 0.20) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.492 ( 6.090 3.763 5.049) 8.760 0.621 ( 7.641 -0.155 2.051) 7.913 0.638 ( 5.368 1.113 2.079) 5.863 0.714 ( 1.239 1.165 -2.264) 2.832 0.758 ( 7.950 -0.936 1.386) 8.124 0.794 ( 2.687 -2.222 -1.548) 3.814 0.868 ( 4.233 -0.632 -0.074) 4.280 0.891 ( 6.637 -1.428 0.289) 6.795 0.942 ( 4.423 1.214 1.891) 4.961 0.997 ( 5.600 -0.114 -2.159) 6.003 1.013 ( 2.832 1.068 3.240) 4.434 1.043 ( -0.379 0.727 -0.829) 1.166 1.096 ( -4.088 1.986 0.229) 4.551 1.131 ( -0.612 2.039 -1.252) 2.469 1.171 ( 2.724 -1.431 -0.178) 3.083 1.217 ( 0.333 1.686 0.668) 1.844 1.252 ( 0.585 -1.960 -2.057) 2.901 1.298 ( 0.484 0.946 -0.292) 1.102 1.331 ( 1.683 -0.198 1.494) 2.259 1.363 ( 2.067 -0.722 4.631) 5.123 1.386 ( 0.400 -1.273 4.236) 4.441 1.407 ( -0.751 -0.069 1.466) 1.649 1.451 ( 0.232 -1.627 0.963) 1.904 1.464 ( 0.919 -1.453 -0.169) 1.728 1.520 ( -1.986 0.365 1.703) 2.641 1.548 ( -0.858 -2.298 0.459) 2.496 1.584 ( -1.628 1.192 0.588) 2.102 1.646 ( -0.423 -0.635 0.661) 1.010 1.648 ( 0.471 0.166 -0.010) 0.499 1.671 ( -0.658 1.443 -2.063) 2.603 1.699 ( 0.618 -1.526 1.263) 2.075 1.713 ( -0.199 -0.409 -0.459) 0.647 1.740 ( -2.121 -0.270 0.091) 2.140 1.777 ( -1.192 1.711 -2.564) 3.305 1.783 ( -0.618 0.047 -0.404) 0.740 1.822 ( -2.091 -0.991 -1.322) 2.665 1.895 ( -0.783 0.289 0.157) 0.849 1.921 ( -0.785 -0.402 -1.070) 1.387 2.057 ( 1.562 1.293 -1.205) 2.358 2.079 ( 2.963 0.305 -0.563) 3.032 2.177 ( 2.017 -0.218 -0.932) 2.233 2.184 ( 0.981 -0.185 -2.392) 2.592 2.265 ( -1.846 0.117 -1.050) 2.127 2.271 ( -1.293 0.337 -0.818) 1.567 2.492 ( -1.320 0.716 0.134) 1.508 2.516 ( -0.698 -0.115 0.388) 0.807 2.659 ( -0.709 0.393 -0.015) 0.811 2.700 ( -0.548 -0.036 0.551) 0.778 2.722 ( -0.826 -0.343 -0.597) 1.075 2.740 ( -0.898 -0.299 -0.227) 0.973 3.034 ( 0.583 0.242 0.371) 0.732 3.042 ( 0.589 -0.109 0.190) 0.629 3.343 ( 0.330 0.176 0.418) 0.561 3.349 ( 0.221 -0.031 0.201) 0.300 3.808 ( 0.774 0.285 0.512) 0.971 3.823 ( 0.397 -0.215 -0.442) 0.632 3.998 ( -2.081 0.219 0.112) 2.095 4.005 ( -2.096 0.004 0.086) 2.098 4.015 ( -1.905 0.495 0.084) 1.970 4.044 ( -2.037 -0.601 -0.489) 2.180 4.104 ( -0.275 0.392 -0.070) 0.484 4.133 ( 0.265 -0.766 -0.282) 0.858 4.226 ( 1.512 0.299 0.474) 1.613 4.237 ( 1.601 -0.143 0.482) 1.678 4.779 ( 0.404 0.161 -0.064) 0.440 4.792 ( 0.363 -0.411 -0.704) 0.893 5.183 ( 0.056 0.003 0.144) 0.154 5.186 ( -0.070 -0.003 0.123) 0.142 5.844 ( -0.037 0.326 0.196) 0.382 5.858 ( 0.020 -0.276 0.010) 0.277 6.818 ( 0.000 0.023 -0.018) 0.029 6.819 ( 0.096 -0.001 -0.197) 0.219 6.896 ( 0.178 -0.009 0.044) 0.184 6.897 ( 0.163 -0.015 0.075) 0.180 7.289 ( -0.329 0.320 0.182) 0.494 7.305 ( -0.474 -0.390 0.101) 0.622 7.436 ( -0.094 0.067 -0.003) 0.116 7.440 ( -0.160 -0.092 0.028) 0.187 11.282 ( -0.824 1.049 0.817) 1.565 11.341 ( -0.830 -1.594 -0.056) 1.798 11.405 ( -2.330 0.340 -0.586) 2.426 11.410 ( -2.507 0.293 -0.282) 2.540 12.998 ( -0.794 0.234 -2.235) 2.383 13.017 ( 0.494 -0.721 -3.272) 3.387 13.251 ( 3.255 3.911 1.064) 5.199 13.456 ( -0.055 -5.066 0.173) 5.069 13.763 ( -2.449 0.181 3.895) 4.605 13.799 ( -1.476 -1.805 1.536) 2.792 13.888 ( -2.602 2.719 0.567) 3.806 13.978 ( -4.470 -1.605 0.982) 4.849 ======================= Grid point 45 (23/54) ======================= q-point: ( 0.43 0.25 0.20) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.572 ( 2.054 -0.749 0.874) 2.355 0.666 ( -1.873 -3.614 1.795) 4.448 0.714 ( 4.486 4.641 -0.719) 6.494 0.809 ( -0.046 1.351 -0.849) 1.596 0.854 ( 3.265 -2.349 -0.765) 4.094 0.888 ( 1.707 0.561 0.036) 1.797 0.904 ( -3.244 -1.548 -0.141) 3.597 0.933 ( 8.674 -0.457 2.035) 8.922 0.955 ( 1.059 0.960 -0.255) 1.452 0.989 ( -1.854 -1.668 -0.751) 2.604 1.060 ( -0.086 1.308 2.081) 2.459 1.094 ( 1.892 2.058 -1.870) 3.363 1.119 ( 1.457 -1.007 -0.152) 1.777 1.156 ( 3.364 1.865 -2.558) 4.619 1.184 ( 1.591 0.208 -0.308) 1.634 1.226 ( -0.118 0.877 -1.916) 2.110 1.263 ( -2.036 0.398 -1.951) 2.847 1.300 ( 0.809 0.507 -1.042) 1.414 1.331 ( -2.039 0.324 -0.248) 2.080 1.352 ( -1.989 -0.285 1.714) 2.641 1.396 ( 0.259 -0.763 3.606) 3.695 1.406 ( -1.249 -1.145 3.097) 3.530 1.449 ( -2.648 -0.322 1.588) 3.104 1.474 ( -0.679 -1.199 0.730) 1.559 1.501 ( 0.983 -0.826 3.063) 3.321 1.542 ( 0.137 -1.238 2.994) 3.243 1.561 ( -0.147 0.418 2.438) 2.478 1.633 ( -0.375 -1.243 2.148) 2.510 1.649 ( -0.658 1.184 -1.322) 1.893 1.672 ( 0.960 0.006 -2.483) 2.662 1.687 ( -0.351 1.514 -0.171) 1.564 1.712 ( -0.676 1.936 1.118) 2.335 1.729 ( -0.545 -1.759 -0.122) 1.846 1.747 ( -0.323 0.274 -1.955) 2.001 1.778 ( 0.354 -0.756 -0.373) 0.914 1.809 ( 1.478 -1.875 0.839) 2.531 1.892 ( -0.168 1.390 0.295) 1.431 1.924 ( 1.659 -0.329 0.462) 1.753 2.078 ( 0.598 1.017 -1.187) 1.673 2.116 ( 0.601 -0.552 -0.399) 0.909 2.212 ( 2.002 0.028 -1.047) 2.259 2.221 ( 1.759 -0.453 -0.224) 1.830 2.241 ( -0.221 0.139 -0.805) 0.846 2.248 ( -0.560 0.062 -1.001) 1.149 2.477 ( -0.216 0.935 0.656) 1.162 2.510 ( 0.041 -0.415 0.516) 0.664 2.654 ( 0.024 -0.085 -0.661) 0.667 2.680 ( -1.017 -1.083 -0.133) 1.491 2.706 ( -0.699 1.100 -0.626) 1.446 2.728 ( -0.546 0.174 -1.442) 1.552 3.038 ( -0.167 0.186 0.129) 0.282 3.046 ( -0.162 -0.150 -0.091) 0.239 3.351 ( 0.367 0.069 0.755) 0.843 3.353 ( 0.204 -0.006 0.424) 0.470 3.816 ( 0.007 0.261 0.115) 0.285 3.828 ( 0.174 -0.207 -0.411) 0.492 3.970 ( -0.673 0.186 0.157) 0.716 3.977 ( -0.680 -0.177 0.201) 0.730 3.987 ( -0.737 0.396 0.037) 0.838 4.007 ( -1.551 -0.427 -0.304) 1.637 4.105 ( 0.296 0.521 0.452) 0.751 4.137 ( 0.182 -0.819 -0.176) 0.857 4.246 ( 0.326 0.259 0.093) 0.427 4.256 ( 0.203 -0.149 -0.048) 0.256 4.788 ( 0.564 0.238 0.280) 0.673 4.800 ( 0.463 -0.267 -0.508) 0.737 5.183 ( -0.045 0.008 0.100) 0.110 5.185 ( -0.050 -0.031 0.063) 0.086 5.844 ( 0.012 0.269 0.177) 0.323 5.856 ( -0.217 -0.255 -0.204) 0.392 6.818 ( 0.045 0.080 0.050) 0.104 6.822 ( 0.208 -0.066 -0.101) 0.241 6.899 ( 0.093 -0.009 -0.018) 0.095 6.900 ( 0.094 -0.008 -0.026) 0.098 7.283 ( -0.245 0.304 0.036) 0.392 7.296 ( -0.448 -0.251 -0.156) 0.537 7.435 ( -0.031 0.049 0.002) 0.058 7.437 ( -0.104 -0.047 -0.007) 0.115 11.271 ( -0.362 1.009 0.628) 1.242 11.326 ( -0.691 -1.459 -0.295) 1.641 11.368 ( -1.176 0.372 -0.299) 1.269 11.376 ( -0.656 0.126 0.115) 0.677 12.988 ( -0.121 0.620 -2.736) 2.808 13.027 ( 0.682 -1.137 -3.985) 4.199 13.295 ( 1.207 2.816 2.064) 3.694 13.416 ( -3.361 -2.305 1.569) 4.367 13.741 ( -0.357 0.659 1.456) 1.637 13.792 ( 0.635 -1.846 0.540) 2.026 13.856 ( -0.645 1.436 0.728) 1.734 13.905 ( -2.886 -0.948 1.007) 3.201 ======================= Grid point 46 (24/54) ======================= q-point: (-0.43 0.25 0.20) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.563 ( -5.725 0.308 0.920) 5.807 0.626 ( 0.232 -0.643 1.012) 1.222 0.668 ( -6.570 1.614 -0.918) 6.827 0.779 ( -5.228 -2.130 0.221) 5.650 0.842 ( 4.163 0.168 1.018) 4.289 0.898 ( -0.357 -1.804 0.992) 2.089 0.942 ( -2.156 0.370 -0.823) 2.337 0.952 ( -0.632 1.500 -0.491) 1.700 0.992 ( -1.187 -0.961 -2.412) 2.855 1.028 ( -0.728 -2.085 1.011) 2.429 1.076 ( 1.287 1.470 2.013) 2.805 1.095 ( -0.181 3.832 -1.284) 4.045 1.135 ( 0.737 -0.657 1.988) 2.219 1.148 ( -4.310 1.492 -0.279) 4.570 1.180 ( -3.030 -1.156 -2.919) 4.363 1.201 ( -0.336 -0.173 -2.729) 2.755 1.234 ( -0.713 1.225 -4.481) 4.700 1.267 ( -2.432 2.707 1.651) 3.996 1.301 ( -0.751 -0.183 -0.759) 1.084 1.320 ( -3.029 0.243 -0.045) 3.039 1.343 ( -2.242 -0.241 2.341) 3.250 1.381 ( -0.441 0.356 1.673) 1.766 1.424 ( -0.629 -4.373 0.847) 4.499 1.454 ( -0.564 -0.772 1.659) 1.915 1.500 ( -2.450 -0.532 3.312) 4.154 1.546 ( -0.251 -1.513 1.824) 2.384 1.580 ( 0.946 -0.235 0.843) 1.289 1.615 ( -0.433 -1.821 0.364) 1.907 1.654 ( 0.133 -0.169 -0.399) 0.454 1.669 ( -0.033 0.201 -0.225) 0.304 1.687 ( 0.579 1.669 0.408) 1.813 1.725 ( 1.669 2.179 1.545) 3.150 1.744 ( 2.409 0.984 -1.098) 2.825 1.763 ( 1.302 -0.013 -0.140) 1.310 1.807 ( 1.958 -0.358 0.734) 2.121 1.864 ( 2.972 -0.936 0.667) 3.186 1.893 ( 1.034 0.413 0.776) 1.357 1.963 ( 2.048 -1.575 -0.395) 2.613 2.083 ( 0.106 0.564 -0.280) 0.639 2.108 ( -1.049 -0.334 0.272) 1.134 2.210 ( -1.511 0.029 -0.367) 1.555 2.222 ( -0.645 -0.550 -0.446) 0.958 2.264 ( 1.938 0.791 -0.277) 2.112 2.274 ( 1.494 0.487 -0.743) 1.738 2.485 ( 0.969 0.917 0.926) 1.624 2.519 ( 0.722 -0.499 0.427) 0.976 2.649 ( -0.162 0.162 -0.467) 0.520 2.679 ( 0.413 -1.167 -0.606) 1.378 2.694 ( -0.522 0.820 -0.937) 1.350 2.713 ( -0.521 0.194 -1.737) 1.823 3.032 ( -0.300 0.185 0.023) 0.354 3.040 ( -0.335 -0.128 -0.247) 0.435 3.358 ( 0.310 0.040 0.630) 0.703 3.359 ( 0.350 0.023 0.829) 0.900 3.810 ( -0.643 0.374 -0.079) 0.748 3.829 ( -0.066 -0.380 -0.318) 0.499 3.974 ( 0.796 0.074 0.196) 0.823 3.977 ( 0.847 0.008 0.087) 0.852 3.989 ( 0.576 0.205 0.133) 0.625 4.001 ( 1.286 -0.289 -0.521) 1.418 4.114 ( 0.511 0.407 0.706) 0.962 4.138 ( -0.031 -0.620 -0.188) 0.649 4.237 ( -1.086 0.153 -0.094) 1.101 4.244 ( -1.258 -0.129 -0.191) 1.279 4.796 ( 0.061 0.164 0.406) 0.442 4.802 ( -0.365 -0.081 -0.491) 0.617 5.182 ( -0.073 0.025 0.087) 0.116 5.184 ( -0.037 -0.075 0.051) 0.098 5.845 ( 0.089 0.107 0.252) 0.288 5.851 ( -0.264 -0.136 -0.349) 0.458 6.820 ( 0.080 0.102 0.060) 0.143 6.825 ( 0.142 -0.136 0.021) 0.197 6.899 ( -0.083 0.008 -0.042) 0.093 6.900 ( -0.074 0.006 -0.029) 0.080 7.281 ( -0.002 0.194 0.033) 0.197 7.289 ( -0.345 -0.135 -0.323) 0.492 7.435 ( 0.056 0.034 0.017) 0.067 7.436 ( -0.012 -0.004 -0.037) 0.039 11.270 ( 0.160 0.943 0.622) 1.141 11.318 ( 0.078 -1.176 -0.497) 1.279 11.368 ( 1.229 0.525 -0.037) 1.337 11.386 ( 1.522 -0.202 0.097) 1.539 12.985 ( 0.047 0.841 -2.728) 2.855 13.032 ( 0.135 -1.156 -4.767) 4.907 13.302 ( -0.697 1.203 2.798) 3.125 13.345 ( -4.078 -0.591 0.784) 4.195 13.755 ( 1.697 0.921 1.238) 2.294 13.822 ( 2.342 -2.103 1.028) 3.311 13.864 ( 0.994 0.484 1.005) 1.494 13.883 ( 1.067 -0.303 0.740) 1.334 ======================= Grid point 47 (25/54) ======================= q-point: (-0.29 0.25 0.20) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.458 ( -4.936 4.425 7.706) 10.165 0.485 ( -7.340 6.046 0.302) 9.514 0.673 ( -3.305 -4.610 4.732) 7.387 0.711 ( 0.091 -0.561 -1.404) 1.514 0.806 ( -9.159 1.098 2.013) 9.442 0.827 ( -5.950 -1.940 -1.963) 6.559 0.850 ( -6.576 -0.125 1.252) 6.695 0.911 ( -5.568 -2.352 -0.537) 6.069 0.936 ( -6.774 0.395 -0.458) 6.801 0.954 ( -4.305 -0.562 -0.852) 4.424 1.018 ( -0.310 3.050 1.099) 3.256 1.051 ( -4.393 2.044 -0.625) 4.886 1.087 ( -2.900 -0.173 -0.554) 2.958 1.106 ( 0.406 -0.241 -0.804) 0.932 1.156 ( -0.036 1.244 -2.274) 2.593 1.184 ( -0.510 2.177 -2.225) 3.154 1.242 ( -1.788 0.009 -1.456) 2.306 1.283 ( -0.071 0.846 0.175) 0.867 1.288 ( 1.368 0.152 1.808) 2.272 1.308 ( 3.769 -0.822 0.240) 3.865 1.332 ( -0.772 -1.961 0.399) 2.145 1.381 ( -0.909 -0.454 0.653) 1.208 1.417 ( 2.433 -1.288 1.974) 3.388 1.443 ( -2.332 -0.132 2.536) 3.448 1.463 ( 0.514 -2.474 0.484) 2.573 1.541 ( -1.167 -4.340 -1.000) 4.604 1.571 ( -0.092 0.890 0.772) 1.182 1.622 ( -0.349 -0.908 0.636) 1.162 1.666 ( 1.764 -0.705 -0.383) 1.938 1.684 ( 1.645 -1.145 0.563) 2.081 1.703 ( 0.194 2.790 0.442) 2.832 1.771 ( 1.624 2.461 0.168) 2.954 1.781 ( 1.769 -0.770 0.477) 1.987 1.791 ( 2.604 1.489 0.331) 3.018 1.823 ( -0.717 0.712 -0.553) 1.152 1.899 ( 1.731 -1.906 0.834) 2.706 1.926 ( 0.296 -0.346 -0.482) 0.663 2.005 ( 2.023 -0.015 -1.362) 2.439 2.076 ( -1.624 -0.047 -0.098) 1.628 2.097 ( 0.868 -0.695 0.383) 1.176 2.178 ( -1.666 0.742 -0.545) 1.903 2.208 ( -0.945 -0.812 -0.471) 1.332 2.283 ( 0.141 1.101 -0.701) 1.312 2.289 ( 0.714 1.354 -0.499) 1.610 2.512 ( 1.581 0.787 0.721) 1.907 2.533 ( 0.611 -0.148 -0.132) 0.642 2.660 ( 1.294 0.046 0.368) 1.346 2.674 ( -0.372 -0.415 -2.079) 2.152 2.689 ( 0.313 0.611 0.202) 0.715 2.718 ( 0.671 -0.701 -0.473) 1.080 3.025 ( -0.568 0.211 0.191) 0.635 3.032 ( -0.514 -0.105 -0.082) 0.531 3.363 ( 0.022 0.062 0.560) 0.564 3.364 ( 0.013 0.006 0.676) 0.676 3.793 ( -1.018 0.616 0.008) 1.190 3.826 ( -0.174 -0.650 -0.193) 0.700 4.002 ( 2.083 0.018 0.051) 2.083 4.004 ( 1.923 0.029 -0.109) 1.926 4.016 ( 1.937 0.503 0.048) 2.002 4.035 ( 2.052 -0.421 -0.760) 2.228 4.122 ( 0.216 0.174 0.493) 0.566 4.134 ( -0.375 -0.308 -0.354) 0.601 4.212 ( -1.349 0.007 0.245) 1.371 4.217 ( -1.437 -0.152 0.457) 1.516 4.784 ( -1.267 0.178 -0.743) 1.480 4.789 ( -0.775 0.038 -0.064) 0.778 5.181 ( -0.033 0.035 0.141) 0.149 5.184 ( 0.004 -0.081 0.081) 0.115 5.847 ( 0.063 -0.043 0.168) 0.184 5.848 ( 0.083 -0.043 -0.019) 0.095 6.819 ( -0.174 0.101 -0.067) 0.212 6.826 ( -0.093 -0.198 0.040) 0.223 6.898 ( -0.060 0.018 0.069) 0.093 6.898 ( -0.022 0.015 0.078) 0.082 7.283 ( -0.050 0.034 -0.019) 0.063 7.283 ( 0.054 0.032 -0.018) 0.065 7.437 ( 0.064 0.035 -0.042) 0.084 7.437 ( 0.116 0.036 0.028) 0.124 11.279 ( 0.770 0.951 0.798) 1.461 11.329 ( 1.002 -1.177 -0.424) 1.603 11.405 ( 2.309 0.574 -0.216) 2.389 11.425 ( 2.329 -0.049 -0.187) 2.337 12.984 ( 0.113 0.804 -2.388) 2.522 13.021 ( -0.745 -0.786 -5.350) 5.458 13.258 ( -5.064 0.453 -0.398) 5.100 13.273 ( -2.643 -0.161 2.954) 3.967 13.802 ( 2.770 0.565 1.754) 3.327 13.880 ( 3.324 -2.369 2.793) 4.946 13.893 ( 2.428 0.428 2.159) 3.278 13.945 ( 4.553 -0.870 -0.002) 4.636 ======================= Grid point 48 (26/54) ======================= q-point: (-0.14 0.25 0.20) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.358 ( -4.384 5.859 7.134) 10.220 0.424 ( -3.560 7.524 8.997) 12.257 0.546 ( -10.494 6.708 6.432) 14.018 0.599 ( -5.201 -2.786 1.340) 6.050 0.626 ( -9.267 -3.184 4.973) 10.989 0.723 ( -5.119 -0.054 -0.696) 5.167 0.780 ( -3.621 -2.272 1.040) 4.399 0.784 ( -2.352 0.731 -2.125) 3.253 0.829 ( -3.220 1.123 -0.012) 3.411 0.905 ( -1.496 -2.390 0.166) 2.824 0.956 ( -3.291 2.966 -2.090) 4.898 1.020 ( -1.102 1.119 -3.494) 3.831 1.080 ( 0.717 0.150 -0.399) 0.834 1.120 ( 0.782 1.982 0.149) 2.136 1.132 ( -0.193 0.315 -1.245) 1.298 1.202 ( 0.002 0.373 -0.447) 0.583 1.213 ( -0.697 -1.508 0.164) 1.669 1.257 ( 0.543 -3.483 -0.249) 3.534 1.313 ( -0.234 -0.593 0.195) 0.667 1.330 ( 0.119 -0.244 0.873) 0.914 1.356 ( 1.151 0.217 3.092) 3.306 1.396 ( 1.509 1.619 -1.099) 2.470 1.430 ( 1.286 -0.414 0.710) 1.526 1.462 ( 0.111 -2.423 1.164) 2.690 1.472 ( 0.858 -4.327 3.496) 5.629 1.526 ( 1.033 -2.234 0.078) 2.463 1.587 ( 1.553 0.675 0.079) 1.695 1.614 ( -0.687 -0.581 0.151) 0.912 1.684 ( 0.534 -0.028 -0.809) 0.969 1.704 ( 0.246 1.723 0.759) 1.898 1.729 ( 1.601 -0.132 0.004) 1.607 1.761 ( -2.446 -0.025 -0.171) 2.453 1.806 ( 2.045 1.311 -0.352) 2.454 1.830 ( 0.976 -0.219 -0.562) 1.147 1.845 ( 1.633 -1.035 -0.628) 2.033 1.885 ( -1.807 -2.535 -2.010) 3.706 1.934 ( -0.457 -0.130 1.445) 1.521 1.996 ( -3.295 -0.991 -0.988) 3.580 2.048 ( -0.725 3.053 -1.177) 3.351 2.091 ( -1.827 0.855 -3.890) 4.382 2.157 ( -0.724 1.331 -1.159) 1.907 2.183 ( -0.883 -1.314 -1.479) 2.166 2.285 ( 0.236 1.819 -0.279) 1.855 2.335 ( 4.014 0.920 -0.252) 4.126 2.538 ( 0.816 0.385 0.189) 0.922 2.541 ( 0.458 0.297 -0.202) 0.582 2.673 ( 0.502 0.286 -1.087) 1.231 2.691 ( 1.532 -0.485 0.452) 1.670 2.706 ( 1.351 0.333 1.391) 1.968 2.725 ( -0.025 -0.593 0.102) 0.603 3.011 ( -0.740 0.239 0.389) 0.870 3.021 ( -0.462 -0.236 0.237) 0.571 3.358 ( -0.566 0.067 0.123) 0.583 3.359 ( -0.472 -0.008 0.319) 0.570 3.775 ( -0.731 0.906 0.298) 1.202 3.821 ( -0.359 -0.941 -0.262) 1.041 4.041 ( 1.570 0.181 -0.066) 1.582 4.044 ( 1.953 0.100 0.076) 1.957 4.051 ( 1.524 0.342 -0.075) 1.563 4.070 ( 1.434 -0.482 -0.753) 1.690 4.124 ( 0.025 -0.045 0.078) 0.093 4.127 ( -0.143 -0.046 -0.228) 0.272 4.190 ( -0.900 -0.147 0.476) 1.028 4.195 ( -0.861 -0.228 0.726) 1.149 4.763 ( -0.544 0.272 -0.159) 0.629 4.775 ( -0.410 -0.015 -0.165) 0.443 5.181 ( 0.014 0.083 0.187) 0.205 5.185 ( 0.060 -0.043 0.106) 0.129 5.848 ( -0.062 -0.024 0.200) 0.210 5.851 ( 0.183 -0.067 -0.010) 0.195 6.815 ( -0.198 0.122 -0.063) 0.241 6.823 ( -0.170 -0.266 0.003) 0.316 6.897 ( -0.076 0.046 0.116) 0.146 6.899 ( 0.022 -0.023 0.083) 0.089 7.283 ( 0.340 0.140 0.517) 0.634 7.289 ( 0.340 -0.039 0.364) 0.500 7.438 ( 0.084 0.054 -0.011) 0.101 7.440 ( 0.157 0.055 0.006) 0.166 11.296 ( 0.725 0.987 0.963) 1.558 11.350 ( 0.949 -1.333 -0.230) 1.653 11.444 ( 1.599 0.873 -0.394) 1.864 11.465 ( 1.614 0.364 -0.904) 1.886 12.995 ( 1.802 0.772 -1.233) 2.316 13.003 ( -0.060 0.353 -3.620) 3.637 13.153 ( -5.545 1.439 -0.466) 5.748 13.211 ( -3.822 -1.038 2.017) 4.444 13.849 ( 1.657 -0.267 2.785) 3.252 13.932 ( 2.065 1.546 0.483) 2.625 13.968 ( 3.708 -5.835 7.079) 9.895 14.033 ( 4.005 -1.804 0.252) 4.400 ======================= Grid point 49 (27/54) ======================= q-point: ( 0.00 -0.50 0.20) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.392 ( -2.858 -5.655 5.755) 8.560 0.392 ( -2.858 5.655 5.755) 8.560 0.452 ( 0.948 -6.259 5.253) 8.226 0.452 ( 0.948 6.259 5.253) 8.226 0.699 ( -0.180 -3.069 -0.475) 3.111 0.699 ( -0.180 3.069 -0.475) 3.111 0.755 ( 2.508 -5.818 2.418) 6.781 0.755 ( 2.508 5.818 2.418) 6.781 0.831 ( 0.078 -3.689 2.718) 4.583 0.831 ( 0.078 3.689 2.718) 4.583 0.979 ( -0.216 -2.468 -3.023) 3.909 0.979 ( -0.216 2.468 -3.023) 3.909 1.100 ( 0.570 -2.007 -3.114) 3.748 1.100 ( 0.570 2.007 -3.114) 3.748 1.184 ( 1.139 -1.297 2.151) 2.759 1.184 ( 1.139 1.297 2.151) 2.759 1.238 ( 1.473 -1.145 1.624) 2.473 1.238 ( 1.473 1.145 1.624) 2.473 1.303 ( -1.349 -1.791 1.332) 2.608 1.303 ( -1.349 1.791 1.332) 2.608 1.356 ( -0.284 -2.737 -0.895) 2.893 1.356 ( -0.284 2.737 -0.895) 2.893 1.457 ( 1.277 -1.099 0.346) 1.720 1.457 ( 1.277 1.099 0.346) 1.720 1.513 ( 1.354 -2.163 3.518) 4.347 1.513 ( 1.354 2.163 3.518) 4.347 1.610 ( 0.619 -0.220 -0.651) 0.925 1.610 ( 0.619 0.220 -0.651) 0.925 1.703 ( -0.650 -1.381 -0.135) 1.533 1.703 ( -0.650 1.381 -0.135) 1.533 1.730 ( -2.872 -1.415 -0.576) 3.254 1.730 ( -2.872 1.415 -0.576) 3.254 1.796 ( -0.401 -2.931 -0.592) 3.017 1.796 ( -0.401 2.931 -0.592) 3.017 1.869 ( 1.412 -1.571 -1.237) 2.447 1.869 ( 1.412 1.571 -1.237) 2.447 1.924 ( -1.659 -0.934 -0.020) 1.904 1.924 ( -1.659 0.934 -0.020) 1.904 2.068 ( -1.305 -1.089 -3.143) 3.573 2.068 ( -1.305 1.089 -3.143) 3.573 2.166 ( -0.295 -1.125 -2.064) 2.369 2.166 ( -0.295 1.125 -2.064) 2.369 2.331 ( -0.631 -2.645 -1.645) 3.179 2.331 ( -0.631 2.645 -1.645) 3.179 2.545 ( -0.390 -0.174 -0.360) 0.559 2.545 ( -0.390 0.174 -0.360) 0.559 2.705 ( 0.944 -1.102 0.570) 1.559 2.705 ( 0.944 1.102 0.570) 1.559 2.726 ( 0.269 -1.183 1.200) 1.706 2.726 ( 0.269 1.183 1.200) 1.706 3.011 ( 0.178 -0.356 0.409) 0.571 3.011 ( 0.178 0.356 0.409) 0.571 3.347 ( -0.469 -0.089 -0.127) 0.494 3.347 ( -0.469 0.089 -0.127) 0.494 3.792 ( 0.071 -1.317 0.076) 1.321 3.792 ( 0.071 1.317 0.076) 1.321 4.062 ( 0.028 -0.240 -0.150) 0.285 4.062 ( 0.028 0.240 -0.150) 0.285 4.074 ( 0.013 -0.596 -0.157) 0.616 4.074 ( 0.013 0.596 -0.157) 0.616 4.124 ( -0.134 -0.054 -0.119) 0.187 4.124 ( -0.134 0.054 -0.119) 0.187 4.185 ( 0.315 -0.152 0.417) 0.544 4.185 ( 0.315 0.152 0.417) 0.544 4.768 ( 0.342 -0.604 0.045) 0.696 4.768 ( 0.342 0.604 0.045) 0.696 5.184 ( 0.022 -0.180 0.168) 0.247 5.184 ( 0.022 0.180 0.168) 0.247 5.850 ( 0.053 -0.265 0.051) 0.275 5.850 ( 0.053 0.265 0.051) 0.275 6.816 ( -0.010 -0.171 0.028) 0.173 6.816 ( -0.010 0.171 0.028) 0.173 6.897 ( -0.105 -0.095 0.025) 0.144 6.897 ( -0.105 0.095 0.025) 0.144 7.295 ( 0.460 -0.266 0.644) 0.835 7.295 ( 0.460 0.266 0.644) 0.835 7.441 ( 0.027 -0.113 -0.039) 0.122 7.441 ( 0.027 0.113 -0.039) 0.122 11.330 ( 0.047 -1.620 0.672) 1.755 11.330 ( 0.047 1.620 0.672) 1.755 11.478 ( -0.093 -0.502 -1.205) 1.309 11.478 ( -0.093 0.502 -1.205) 1.309 13.048 ( 1.010 -0.908 -0.362) 1.406 13.048 ( 1.010 0.908 -0.362) 1.406 13.136 ( 2.255 -0.592 -0.121) 2.334 13.136 ( 2.255 0.592 -0.121) 2.334 13.869 ( -1.892 -2.188 6.624) 7.228 13.869 ( -1.892 2.188 6.624) 7.228 14.027 ( 0.416 -3.259 0.210) 3.292 14.027 ( 0.416 3.259 0.210) 3.292 ======================= Grid point 51 (28/54) ======================= q-point: ( 0.14 -0.50 0.20) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.463 ( 6.942 -4.371 4.257) 9.243 0.463 ( 6.942 4.371 4.257) 9.243 0.531 ( 6.611 -6.237 3.869) 9.878 0.531 ( 6.611 6.237 3.869) 9.878 0.745 ( 3.855 -1.281 0.949) 4.171 0.745 ( 3.855 1.281 0.949) 4.171 0.775 ( 0.484 -1.341 -2.213) 2.633 0.775 ( 0.484 1.341 -2.213) 2.633 0.874 ( 4.495 -4.114 4.036) 7.309 0.874 ( 4.495 4.114 4.036) 7.309 1.008 ( 2.601 -2.617 -1.563) 4.007 1.008 ( 2.601 2.617 -1.563) 4.007 1.126 ( 1.707 -2.642 -2.392) 3.952 1.126 ( 1.707 2.642 -2.392) 3.952 1.187 ( -0.704 -2.906 1.541) 3.363 1.187 ( -0.704 2.906 1.541) 3.363 1.259 ( 0.278 -1.177 0.937) 1.530 1.259 ( 0.278 1.177 0.937) 1.530 1.308 ( 2.144 -2.113 3.221) 4.409 1.308 ( 2.144 2.113 3.221) 4.409 1.362 ( 0.700 -2.827 -0.213) 2.920 1.362 ( 0.700 2.827 -0.213) 2.920 1.455 ( -1.167 -1.426 1.177) 2.187 1.455 ( -1.167 1.426 1.177) 2.187 1.535 ( 0.493 -1.361 2.971) 3.305 1.535 ( 0.493 1.361 2.971) 3.305 1.623 ( 0.658 -1.754 -0.281) 1.895 1.623 ( 0.658 1.754 -0.281) 1.895 1.667 ( -2.322 -1.426 -1.378) 3.053 1.667 ( -2.322 1.426 -1.378) 3.053 1.700 ( -0.253 -0.934 -1.195) 1.538 1.700 ( -0.253 0.934 -1.195) 1.538 1.788 ( -0.475 -2.064 -0.723) 2.238 1.788 ( -0.475 2.064 -0.723) 2.238 1.862 ( -2.485 -0.251 -0.155) 2.502 1.862 ( -2.485 0.251 -0.155) 2.502 1.909 ( -0.051 -1.143 -1.719) 2.065 1.909 ( -0.051 1.143 -1.719) 2.065 2.050 ( 0.273 -0.482 -1.905) 1.984 2.050 ( 0.273 0.482 -1.905) 1.984 2.164 ( 0.422 -0.841 -2.085) 2.287 2.164 ( 0.422 0.841 -2.085) 2.287 2.306 ( -1.640 -1.050 -0.816) 2.112 2.306 ( -1.640 1.050 -0.816) 2.112 2.529 ( -1.130 -0.486 -0.312) 1.269 2.529 ( -1.130 0.486 -0.312) 1.269 2.704 ( -1.172 -1.180 0.416) 1.715 2.704 ( -1.172 1.180 0.416) 1.715 2.729 ( 0.202 -0.608 0.613) 0.887 2.729 ( 0.202 0.608 0.613) 0.887 3.023 ( 0.890 -0.248 0.381) 0.999 3.023 ( 0.890 0.248 0.381) 0.999 3.344 ( 0.049 -0.134 -0.002) 0.143 3.344 ( 0.049 0.134 -0.002) 0.143 3.802 ( 0.791 -0.890 0.135) 1.198 3.802 ( 0.791 0.890 0.135) 1.198 4.045 ( -1.803 -0.163 0.032) 1.811 4.045 ( -1.803 0.163 0.032) 1.811 4.061 ( -1.241 -0.900 -0.237) 1.551 4.061 ( -1.241 0.900 -0.237) 1.551 4.119 ( -0.275 -0.427 -0.289) 0.584 4.119 ( -0.275 0.427 -0.289) 0.584 4.202 ( 1.338 -0.164 0.504) 1.439 4.202 ( 1.338 0.164 0.504) 1.439 4.776 ( 0.383 -0.524 -0.222) 0.686 4.776 ( 0.383 0.524 -0.222) 0.686 5.185 ( -0.002 -0.213 0.185) 0.282 5.185 ( -0.002 0.213 0.185) 0.282 5.851 ( 0.015 -0.355 0.100) 0.369 5.851 ( 0.015 0.355 0.100) 0.369 6.817 ( 0.086 -0.037 -0.015) 0.095 6.817 ( 0.086 0.037 -0.015) 0.095 6.895 ( -0.033 -0.044 0.026) 0.060 6.895 ( -0.033 0.044 0.026) 0.060 7.300 ( 0.003 -0.503 0.465) 0.685 7.300 ( 0.003 0.503 0.465) 0.685 7.440 ( -0.094 -0.126 -0.009) 0.158 7.440 ( -0.094 0.126 -0.009) 0.158 11.324 ( -0.675 -1.680 0.655) 1.925 11.324 ( -0.675 1.680 0.655) 1.925 11.456 ( -1.953 -0.295 -0.976) 2.203 11.456 ( -1.953 0.295 -0.976) 2.203 13.023 ( -1.505 -0.318 -1.638) 2.247 13.023 ( -1.505 0.318 -1.638) 2.247 13.257 ( 6.864 -5.611 0.161) 8.867 13.257 ( 6.864 5.611 0.161) 8.867 13.820 ( -3.196 -0.235 5.214) 6.121 13.820 ( -3.196 0.235 5.214) 6.121 14.003 ( -2.712 -3.244 0.494) 4.257 14.003 ( -2.712 3.244 0.494) 4.257 ======================= Grid point 53 (29/54) ======================= q-point: ( 0.29 -0.50 0.20) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.572 ( 3.155 -4.095 4.077) 6.584 0.572 ( 3.155 4.095 4.077) 6.584 0.694 ( 9.231 -3.781 1.833) 10.142 0.694 ( 9.231 3.781 1.833) 10.142 0.755 ( 1.153 -1.817 -2.346) 3.184 0.755 ( 1.153 1.817 -2.346) 3.184 0.875 ( 5.680 -0.883 0.754) 5.797 0.875 ( 5.680 0.883 0.754) 5.797 0.973 ( 3.006 -1.870 -0.539) 3.581 0.973 ( 3.006 1.870 -0.539) 3.581 1.039 ( 1.607 -1.171 0.663) 2.096 1.039 ( 1.607 1.171 0.663) 2.096 1.130 ( -0.695 -1.507 -1.483) 2.226 1.130 ( -0.695 1.507 -1.483) 2.226 1.193 ( 1.267 -2.962 -0.723) 3.301 1.193 ( 1.267 2.962 -0.723) 3.301 1.274 ( 1.463 -3.170 -0.392) 3.513 1.274 ( 1.463 3.170 -0.392) 3.513 1.354 ( 0.949 -2.243 3.379) 4.165 1.354 ( 0.949 2.243 3.379) 4.165 1.379 ( 1.249 -2.558 3.009) 4.143 1.379 ( 1.249 2.558 3.009) 4.143 1.440 ( 0.035 -0.845 0.616) 1.046 1.440 ( 0.035 0.845 0.616) 1.046 1.525 ( -1.536 -0.330 2.254) 2.747 1.525 ( -1.536 0.330 2.254) 2.747 1.619 ( -1.092 -2.219 0.567) 2.537 1.619 ( -1.092 2.219 0.567) 2.537 1.658 ( 1.444 -1.192 0.178) 1.881 1.658 ( 1.444 1.192 0.178) 1.881 1.695 ( -0.664 -0.888 -2.304) 2.557 1.695 ( -0.664 0.888 -2.304) 2.557 1.767 ( -1.254 -1.643 0.735) 2.194 1.767 ( -1.254 1.643 0.735) 2.194 1.808 ( -2.645 -1.083 -2.050) 3.518 1.808 ( -2.645 1.083 -2.050) 3.518 1.905 ( -0.047 -0.902 0.034) 0.904 1.905 ( -0.047 0.902 0.034) 0.904 2.077 ( 1.988 -0.620 -0.969) 2.297 2.077 ( 1.988 0.620 -0.969) 2.297 2.178 ( 1.306 -0.332 -1.819) 2.263 2.178 ( 1.306 0.332 -1.819) 2.263 2.271 ( -1.780 -0.333 -1.090) 2.114 2.271 ( -1.780 0.333 -1.090) 2.114 2.507 ( -0.976 -0.781 0.106) 1.255 2.507 ( -0.976 0.781 0.106) 1.255 2.679 ( -1.254 -1.509 0.052) 1.963 2.679 ( -1.254 1.509 0.052) 1.963 2.731 ( -0.103 -0.709 -0.150) 0.732 2.731 ( -0.103 0.709 -0.150) 0.732 3.039 ( 0.557 -0.222 0.247) 0.649 3.039 ( 0.557 0.222 0.247) 0.649 3.347 ( 0.241 -0.168 0.323) 0.436 3.347 ( 0.241 0.168 0.323) 0.436 3.816 ( 0.597 -0.480 0.025) 0.767 3.816 ( 0.597 0.480 0.025) 0.767 4.003 ( -2.217 -0.196 0.155) 2.231 4.003 ( -2.217 0.196 0.155) 2.231 4.029 ( -1.896 -0.909 -0.250) 2.118 4.029 ( -1.896 0.909 -0.250) 2.118 4.116 ( 0.002 -0.855 -0.173) 0.872 4.116 ( 0.002 0.855 -0.173) 0.872 4.232 ( 1.555 -0.339 0.463) 1.657 4.232 ( 1.555 0.339 0.463) 1.657 4.784 ( 0.489 -0.371 -0.403) 0.734 4.784 ( 0.489 0.371 -0.403) 0.734 5.185 ( -0.015 -0.142 0.150) 0.207 5.185 ( -0.015 0.142 0.150) 0.207 5.851 ( -0.018 -0.425 0.105) 0.438 5.851 ( -0.018 0.425 0.105) 0.438 6.819 ( 0.054 -0.013 -0.093) 0.108 6.819 ( 0.054 0.013 -0.093) 0.108 6.896 ( 0.166 -0.018 0.051) 0.175 6.896 ( 0.166 0.018 0.051) 0.175 7.297 ( -0.332 -0.480 0.176) 0.610 7.297 ( -0.332 0.480 0.176) 0.610 7.438 ( -0.117 -0.103 0.005) 0.157 7.438 ( -0.117 0.103 0.005) 0.157 11.309 ( -0.832 -1.694 0.535) 1.962 11.309 ( -0.832 1.694 0.535) 1.962 11.410 ( -2.443 -0.200 -0.588) 2.521 11.410 ( -2.443 0.200 -0.588) 2.521 13.005 ( -0.233 -0.526 -2.643) 2.705 13.005 ( -0.233 0.526 -2.643) 2.705 13.347 ( 2.339 -5.929 1.020) 6.455 13.347 ( 2.339 5.929 1.020) 6.455 13.773 ( -1.754 -0.923 2.611) 3.278 13.773 ( -1.754 0.923 2.611) 3.278 13.938 ( -3.658 -2.538 0.668) 4.503 13.938 ( -3.658 2.538 0.668) 4.503 ======================= Grid point 55 (30/54) ======================= q-point: ( 0.43 -0.50 0.20) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.596 ( -0.161 -3.067 1.707) 3.514 0.596 ( -0.161 3.067 1.707) 3.514 0.792 ( 2.890 -3.494 -1.028) 4.649 0.792 ( 2.890 3.494 -1.028) 4.649 0.854 ( 0.387 -2.771 -0.539) 2.849 0.854 ( 0.387 2.771 -0.539) 2.849 0.917 ( 2.563 -1.599 1.267) 3.275 0.917 ( 2.563 1.599 1.267) 3.275 0.969 ( 1.540 -0.605 -0.654) 1.779 0.969 ( 1.540 0.605 -0.654) 1.779 1.084 ( -0.417 -1.505 2.099) 2.617 1.084 ( -0.417 1.505 2.099) 2.617 1.146 ( 2.518 -2.150 -2.394) 4.086 1.146 ( 2.518 2.150 -2.394) 4.086 1.221 ( 2.039 -2.201 -3.046) 4.275 1.221 ( 2.039 2.201 -3.046) 4.275 1.277 ( -1.959 -2.015 -2.431) 3.716 1.277 ( -1.959 2.015 -2.431) 3.716 1.358 ( -0.687 -0.997 0.917) 1.518 1.358 ( -0.687 0.997 0.917) 1.518 1.382 ( -1.247 -0.938 4.049) 4.339 1.382 ( -1.247 0.938 4.049) 4.339 1.447 ( -0.782 -0.705 1.471) 1.809 1.447 ( -0.782 0.705 1.471) 1.809 1.509 ( -0.009 -1.216 3.621) 3.820 1.509 ( -0.009 1.216 3.621) 3.820 1.597 ( -1.007 -2.250 2.396) 3.438 1.597 ( -1.007 2.250 2.396) 3.438 1.671 ( -0.722 -0.796 -2.322) 2.558 1.671 ( -0.722 0.796 -2.322) 2.558 1.699 ( 2.413 -0.561 0.800) 2.604 1.699 ( 2.413 0.561 0.800) 2.604 1.747 ( -2.159 -1.165 -1.233) 2.745 1.747 ( -2.159 1.165 -1.233) 2.745 1.777 ( 1.397 -1.129 0.949) 2.032 1.777 ( 1.397 1.129 0.949) 2.032 1.913 ( 0.589 -0.876 0.300) 1.098 1.913 ( 0.589 0.876 0.300) 1.098 2.100 ( 0.350 -1.132 -1.134) 1.640 2.100 ( 0.350 1.132 -1.134) 1.640 2.214 ( 1.920 -0.249 -0.385) 1.974 2.214 ( 1.920 0.249 -0.385) 1.974 2.247 ( -0.213 -0.280 -1.032) 1.091 2.247 ( -0.213 0.280 -1.032) 1.091 2.497 ( -0.124 -0.988 0.440) 1.088 2.497 ( -0.124 0.988 0.440) 1.088 2.661 ( -0.531 -0.815 -0.202) 0.994 2.661 ( -0.531 0.815 -0.202) 0.994 2.724 ( -0.549 -0.624 -1.180) 1.443 2.724 ( -0.549 0.624 -1.180) 1.443 3.042 ( -0.179 -0.231 0.020) 0.293 3.042 ( -0.179 0.231 0.020) 0.293 3.352 ( 0.276 -0.055 0.607) 0.669 3.352 ( 0.276 0.055 0.607) 0.669 3.822 ( 0.078 -0.389 -0.179) 0.436 3.822 ( 0.078 0.389 -0.179) 0.436 3.974 ( -0.624 -0.207 0.212) 0.690 3.974 ( -0.624 0.207 0.212) 0.690 3.997 ( -1.220 -0.604 -0.142) 1.368 3.997 ( -1.220 0.604 -0.142) 1.368 4.119 ( 0.266 -0.954 0.156) 1.002 4.119 ( 0.266 0.954 0.156) 1.002 4.252 ( 0.244 -0.314 -0.011) 0.398 4.252 ( 0.244 0.314 -0.011) 0.398 4.794 ( 0.556 -0.358 -0.091) 0.667 4.794 ( 0.556 0.358 -0.091) 0.667 5.184 ( -0.056 -0.070 0.084) 0.122 5.184 ( -0.056 0.070 0.084) 0.122 5.850 ( -0.115 -0.372 -0.021) 0.389 5.850 ( -0.115 0.372 -0.021) 0.389 6.820 ( 0.116 -0.097 -0.020) 0.153 6.820 ( 0.116 0.097 -0.020) 0.153 6.899 ( 0.101 -0.010 -0.022) 0.104 6.899 ( 0.101 0.010 -0.022) 0.104 7.290 ( -0.333 -0.389 -0.057) 0.516 7.290 ( -0.333 0.389 -0.057) 0.516 7.436 ( -0.060 -0.067 -0.002) 0.090 7.436 ( -0.060 0.067 -0.002) 0.090 11.296 ( -0.468 -1.588 0.346) 1.691 11.296 ( -0.468 1.588 0.346) 1.691 11.374 ( -0.973 -0.280 -0.266) 1.047 11.374 ( -0.973 0.280 -0.266) 1.047 13.004 ( 0.303 -1.125 -3.104) 3.315 13.004 ( 0.303 1.125 -3.104) 3.315 13.358 ( -0.845 -3.538 1.583) 3.967 13.358 ( -0.845 3.538 1.583) 3.967 13.760 ( 0.207 -1.417 1.118) 1.817 13.760 ( 0.207 1.417 1.118) 1.817 13.882 ( -1.916 -1.378 0.792) 2.490 13.882 ( -1.916 1.378 0.792) 2.490 ======================= Grid point 57 (31/54) ======================= q-point: (-0.43 -0.50 0.20) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.589 ( -0.563 -2.235 1.980) 3.038 0.589 ( -0.563 2.235 1.980) 3.038 0.723 ( -7.341 -3.383 -1.099) 8.157 0.723 ( -7.341 3.383 -1.099) 8.157 0.862 ( 2.389 -1.742 0.770) 3.055 0.862 ( 2.389 1.742 0.770) 3.055 0.963 ( -1.439 -1.485 -2.337) 3.120 0.963 ( -1.439 1.485 -2.337) 3.120 0.990 ( -2.231 -1.805 1.317) 3.158 0.990 ( -2.231 1.805 1.317) 3.158 1.110 ( 3.447 -1.845 3.022) 4.941 1.110 ( 3.447 1.845 3.022) 4.941 1.147 ( -2.519 -1.664 -1.843) 3.537 1.147 ( -2.519 1.664 -1.843) 3.537 1.186 ( -3.476 -1.417 -3.712) 5.280 1.186 ( -3.476 1.417 -3.712) 5.280 1.271 ( 0.884 -2.242 -2.970) 3.825 1.271 ( 0.884 2.242 -2.970) 3.825 1.311 ( -3.327 -1.713 1.420) 4.002 1.311 ( -3.327 1.713 1.420) 4.002 1.358 ( -1.691 -1.623 1.445) 2.753 1.358 ( -1.691 1.623 1.445) 2.753 1.418 ( -0.735 -2.946 1.040) 3.209 1.418 ( -0.735 2.946 1.040) 3.209 1.505 ( -1.968 -1.592 4.317) 5.004 1.505 ( -1.968 1.592 4.317) 5.004 1.588 ( 0.257 -0.952 0.134) 0.995 1.588 ( 0.257 0.952 0.134) 0.995 1.664 ( -0.247 -0.810 -1.004) 1.313 1.664 ( -0.247 0.810 -1.004) 1.313 1.722 ( 0.965 -1.834 0.930) 2.272 1.722 ( 0.965 1.834 0.930) 2.272 1.759 ( 2.486 -0.416 0.466) 2.563 1.759 ( 2.486 0.416 0.466) 2.563 1.831 ( 3.142 -2.050 0.881) 3.854 1.831 ( 3.142 2.050 0.881) 3.854 1.922 ( 0.851 -2.435 0.000) 2.580 1.922 ( 0.851 2.435 0.000) 2.580 2.097 ( -0.492 -0.820 -0.510) 1.084 2.097 ( -0.492 0.820 -0.510) 1.084 2.214 ( -0.948 -0.362 -0.204) 1.035 2.214 ( -0.948 0.362 -0.204) 1.035 2.276 ( 1.948 -0.359 -0.445) 2.031 2.276 ( 1.948 0.359 -0.445) 2.031 2.504 ( 0.861 -0.982 0.578) 1.428 2.504 ( 0.861 0.982 0.578) 1.428 2.659 ( 0.242 -0.856 -0.451) 0.997 2.659 ( 0.242 0.856 -0.451) 0.997 2.709 ( -0.728 -0.623 -1.460) 1.746 2.709 ( -0.728 0.623 -1.460) 1.746 3.036 ( -0.297 -0.214 -0.114) 0.384 3.036 ( -0.297 0.214 -0.114) 0.384 3.359 ( 0.331 -0.036 0.754) 0.824 3.359 ( 0.331 0.036 0.754) 0.824 3.819 ( -0.372 -0.596 -0.224) 0.737 3.819 ( -0.372 0.596 -0.224) 0.737 3.976 ( 0.710 -0.133 0.193) 0.748 3.976 ( 0.710 0.133 0.193) 0.748 3.994 ( 1.073 -0.362 -0.228) 1.155 3.994 ( 1.073 0.362 -0.228) 1.155 4.125 ( 0.262 -0.728 0.297) 0.829 4.125 ( 0.262 0.728 0.297) 0.829 4.241 ( -1.202 -0.222 -0.210) 1.240 4.241 ( -1.202 0.222 -0.210) 1.240 4.800 ( -0.123 -0.178 0.004) 0.216 4.800 ( -0.123 0.178 0.004) 0.216 5.183 ( -0.061 -0.073 0.070) 0.118 5.183 ( -0.061 0.073 0.070) 0.118 5.847 ( -0.102 -0.179 -0.064) 0.216 5.847 ( -0.102 0.179 -0.064) 0.216 6.822 ( 0.092 -0.155 0.040) 0.185 6.822 ( 0.092 0.155 0.040) 0.185 6.900 ( -0.069 -0.012 -0.029) 0.076 6.900 ( -0.069 0.012 -0.029) 0.076 7.285 ( -0.178 -0.227 -0.144) 0.322 7.285 ( -0.178 0.227 -0.144) 0.322 7.436 ( 0.032 -0.025 -0.008) 0.041 7.436 ( 0.032 0.025 -0.008) 0.041 11.293 ( 0.130 -1.433 0.249) 1.460 11.293 ( 0.130 1.433 0.249) 1.460 11.379 ( 1.394 -0.553 -0.148) 1.507 11.379 ( 1.394 0.553 -0.148) 1.507 13.007 ( 0.147 -1.362 -3.413) 3.678 13.007 ( 0.147 1.362 -3.413) 3.678 13.327 ( -2.449 -1.252 1.470) 3.118 13.327 ( -2.449 1.252 1.470) 3.118 13.782 ( 1.840 -1.938 1.349) 2.993 13.782 ( 1.840 1.938 1.349) 2.993 13.874 ( 1.046 -0.595 0.707) 1.395 13.874 ( 1.046 0.595 0.707) 1.395 ======================= Grid point 59 (32/54) ======================= q-point: (-0.29 -0.50 0.20) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.556 ( -4.434 -5.124 5.718) 8.866 0.556 ( -4.434 5.124 5.718) 8.866 0.627 ( -0.973 -6.227 0.034) 6.302 0.627 ( -0.973 6.227 0.034) 6.302 0.834 ( -9.724 -1.230 1.683) 9.945 0.834 ( -9.724 1.230 1.683) 9.945 0.861 ( -3.931 -3.020 -0.690) 5.005 0.861 ( -3.931 3.020 -0.690) 5.005 0.937 ( -4.923 -0.430 -1.468) 5.156 0.937 ( -4.923 0.430 -1.468) 5.156 1.064 ( -0.315 -1.559 0.275) 1.614 1.064 ( -0.315 1.559 0.275) 1.614 1.098 ( -3.542 -1.963 -2.021) 4.525 1.098 ( -3.542 1.963 -2.021) 4.525 1.188 ( -0.431 -2.206 -2.061) 3.050 1.188 ( -0.431 2.206 -2.061) 3.050 1.255 ( -2.996 -1.259 -1.126) 3.440 1.255 ( -2.996 1.259 -1.126) 3.440 1.306 ( 2.898 -0.567 2.775) 4.053 1.306 ( 2.898 0.567 2.775) 4.053 1.337 ( 0.316 -2.828 0.265) 2.858 1.337 ( 0.316 2.828 0.265) 2.858 1.427 ( 0.945 -1.560 1.148) 2.155 1.427 ( 0.945 1.560 1.148) 2.155 1.461 ( -1.708 -2.624 1.169) 3.342 1.461 ( -1.708 2.624 1.169) 3.342 1.596 ( -0.013 -1.735 0.912) 1.960 1.596 ( -0.013 1.735 0.912) 1.960 1.664 ( 0.938 -0.352 -0.774) 1.266 1.664 ( 0.938 0.352 -0.774) 1.266 1.758 ( 1.860 -1.986 0.848) 2.850 1.758 ( 1.860 1.986 0.848) 2.850 1.798 ( 1.649 -0.598 0.158) 1.761 1.798 ( 1.649 0.598 0.158) 1.761 1.850 ( -0.946 -2.500 -0.297) 2.690 1.850 ( -0.946 2.500 -0.297) 2.690 1.967 ( 2.415 -3.344 0.343) 4.139 1.967 ( 2.415 3.344 0.343) 4.139 2.084 ( -0.213 -0.592 -0.731) 0.964 2.084 ( -0.213 0.592 -0.731) 0.964 2.193 ( -1.265 -0.779 -0.184) 1.497 2.193 ( -1.265 0.779 -0.184) 1.497 2.300 ( 0.838 -0.348 -0.783) 1.198 2.300 ( 0.838 0.348 -0.783) 1.198 2.526 ( 1.182 -0.587 0.291) 1.352 2.526 ( 1.182 0.587 0.291) 1.352 2.665 ( 0.500 -0.471 -0.882) 1.118 2.665 ( 0.500 0.471 -0.882) 1.118 2.703 ( 0.295 -0.835 -0.200) 0.908 2.703 ( 0.295 0.835 -0.200) 0.908 3.029 ( -0.540 -0.200 0.016) 0.576 3.029 ( -0.540 0.200 0.016) 0.576 3.364 ( 0.020 -0.046 0.663) 0.665 3.364 ( 0.020 0.046 0.663) 0.665 3.809 ( -0.594 -1.034 -0.107) 1.198 3.809 ( -0.594 1.034 -0.107) 1.198 4.004 ( 2.080 -0.121 -0.010) 2.083 4.004 ( 2.080 0.121 -0.010) 2.083 4.026 ( 1.949 -0.555 -0.366) 2.060 4.026 ( 1.949 0.555 -0.366) 2.060 4.127 ( -0.057 -0.378 0.125) 0.403 4.127 ( -0.057 0.378 0.125) 0.403 4.214 ( -1.454 -0.144 0.209) 1.476 4.214 ( -1.454 0.144 0.209) 1.476 4.788 ( -0.978 -0.180 -0.352) 1.055 4.788 ( -0.978 0.180 -0.352) 1.055 5.182 ( -0.002 -0.096 0.129) 0.161 5.182 ( -0.002 0.096 0.129) 0.161 5.847 ( 0.059 -0.060 0.049) 0.098 5.847 ( 0.059 0.060 0.049) 0.098 6.822 ( -0.152 -0.186 -0.007) 0.240 6.822 ( -0.152 0.186 -0.007) 0.240 6.898 ( -0.040 -0.016 0.074) 0.086 6.898 ( -0.040 0.016 0.074) 0.086 7.283 ( 0.014 -0.027 -0.006) 0.031 7.283 ( 0.014 0.027 -0.006) 0.031 7.437 ( 0.103 -0.015 -0.015) 0.105 7.437 ( 0.103 0.015 -0.015) 0.105 11.303 ( 0.853 -1.469 0.365) 1.737 11.303 ( 0.853 1.469 0.365) 1.737 11.418 ( 2.455 -0.659 -0.371) 2.569 11.418 ( 2.455 0.659 -0.371) 2.569 13.003 ( -0.172 -1.104 -3.517) 3.690 13.003 ( -0.172 1.104 -3.517) 3.690 13.267 ( -3.923 -0.438 1.070) 4.090 13.267 ( -3.923 0.438 1.070) 4.090 13.827 ( 2.441 -2.228 3.245) 4.631 13.827 ( 2.441 2.228 3.245) 4.631 13.920 ( 3.449 -1.593 0.196) 3.804 13.920 ( 3.449 1.593 0.196) 3.804 ======================= Grid point 61 (33/54) ======================= q-point: (-0.14 -0.50 0.20) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.474 ( -3.777 -6.137 5.676) 9.173 0.474 ( -3.777 6.137 5.676) 9.173 0.558 ( -10.704 -4.370 4.245) 12.316 0.558 ( -10.704 4.370 4.245) 12.316 0.705 ( 0.529 -6.527 4.198) 7.778 0.705 ( 0.529 6.527 4.198) 7.778 0.754 ( -4.794 -3.998 -2.783) 6.834 0.754 ( -4.794 3.998 -2.783) 6.834 0.856 ( -3.146 -1.377 1.407) 3.712 0.856 ( -3.146 1.377 1.407) 3.712 1.019 ( -3.091 -2.000 -3.218) 4.890 1.019 ( -3.091 2.000 -3.218) 4.890 1.102 ( 1.084 -2.512 -2.014) 3.397 1.102 ( 1.084 2.512 -2.014) 3.397 1.166 ( -0.967 -3.097 0.239) 3.253 1.166 ( -0.967 3.097 0.239) 3.253 1.216 ( 0.313 -1.397 0.555) 1.535 1.216 ( 0.313 1.397 0.555) 1.535 1.322 ( -0.344 -0.762 -0.542) 0.997 1.322 ( -0.344 0.762 -0.542) 0.997 1.370 ( 0.098 -2.327 2.162) 3.178 1.370 ( 0.098 2.327 2.162) 3.178 1.427 ( 0.581 -1.549 -0.285) 1.679 1.427 ( 0.581 1.549 -0.285) 1.679 1.475 ( 2.086 -2.587 2.531) 4.177 1.475 ( 2.086 2.587 2.531) 4.177 1.600 ( 0.454 -0.818 0.282) 0.977 1.600 ( 0.454 0.818 0.282) 0.977 1.691 ( 1.497 -1.002 -0.151) 1.808 1.691 ( 1.497 1.002 -0.151) 1.808 1.779 ( -0.365 -1.394 0.357) 1.484 1.779 ( -0.365 1.394 0.357) 1.484 1.804 ( -1.406 -2.184 0.031) 2.598 1.804 ( -1.406 2.184 0.031) 2.598 1.841 ( 1.251 -1.361 -1.407) 2.323 1.841 ( 1.251 1.361 -1.407) 2.323 1.965 ( -1.997 -2.060 0.059) 2.869 1.965 ( -1.997 2.060 0.059) 2.869 2.091 ( -0.236 -1.013 -2.670) 2.866 2.091 ( -0.236 1.013 -2.670) 2.866 2.171 ( -0.425 -0.575 -0.869) 1.126 2.171 ( -0.425 0.575 -0.869) 1.126 2.322 ( 1.485 -1.893 -1.129) 2.657 2.322 ( 1.485 1.893 -1.129) 2.657 2.544 ( 0.552 -0.116 -0.185) 0.594 2.544 ( 0.552 0.116 -0.185) 0.594 2.681 ( 1.247 -0.539 -0.096) 1.362 2.681 ( 1.247 0.539 -0.096) 1.362 2.714 ( 0.677 -0.499 0.892) 1.226 2.714 ( 0.677 0.499 0.892) 1.226 3.016 ( -0.664 -0.271 0.243) 0.758 3.016 ( -0.664 0.271 0.243) 0.758 3.359 ( -0.560 -0.039 0.222) 0.603 3.359 ( -0.560 0.039 0.222) 0.603 3.798 ( -0.558 -1.401 -0.006) 1.508 3.798 ( -0.558 1.401 -0.006) 1.508 4.044 ( 1.795 -0.116 -0.136) 1.803 4.044 ( 1.795 0.116 -0.136) 1.803 4.060 ( 1.417 -0.528 -0.303) 1.542 4.060 ( 1.417 0.528 -0.303) 1.542 4.125 ( -0.067 -0.136 0.002) 0.151 4.125 ( -0.067 0.136 0.002) 0.151 4.191 ( -0.877 -0.164 0.433) 0.992 4.191 ( -0.877 0.164 0.433) 0.992 4.770 ( -0.609 -0.443 -0.299) 0.811 4.770 ( -0.609 0.443 -0.299) 0.811 5.183 ( 0.070 -0.121 0.177) 0.226 5.183 ( 0.070 0.121 0.177) 0.226 5.849 ( 0.093 -0.126 0.088) 0.180 5.849 ( 0.093 0.126 0.088) 0.180 6.818 ( -0.184 -0.228 -0.004) 0.293 6.818 ( -0.184 0.228 -0.004) 0.293 6.898 ( -0.030 -0.069 0.091) 0.118 6.898 ( -0.030 0.069 0.091) 0.118 7.286 ( 0.300 -0.181 0.381) 0.518 7.286 ( 0.300 0.181 0.381) 0.518 7.440 ( 0.114 -0.059 -0.031) 0.132 7.440 ( 0.114 0.059 -0.031) 0.132 11.321 ( 0.793 -1.566 0.548) 1.839 11.321 ( 0.793 1.566 0.548) 1.839 11.461 ( 1.813 -0.729 -0.850) 2.131 11.461 ( 1.813 0.729 -0.850) 2.131 13.005 ( 1.205 -0.276 -2.353) 2.658 13.005 ( 1.205 0.276 -2.353) 2.658 13.184 ( -4.482 -1.711 0.640) 4.841 13.184 ( -4.482 1.711 0.640) 4.841 13.869 ( 1.175 -2.737 5.616) 6.357 13.869 ( 1.175 2.737 5.616) 6.357 13.989 ( 3.237 -2.686 -0.033) 4.206 13.989 ( 3.237 2.686 -0.033) 4.206 ======================= Grid point 70 (34/54) ======================= q-point: ( 0.00 0.00 0.40) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.391 ( -0.465 0.000 6.959) 6.974 0.416 ( -2.680 0.000 7.817) 8.263 0.535 ( 0.166 0.000 -2.758) 2.763 0.579 ( -0.788 0.000 0.175) 0.807 0.633 ( 4.336 0.000 -0.897) 4.427 0.660 ( -3.713 0.000 4.899) 6.147 0.699 ( -0.007 0.000 -4.159) 4.159 0.788 ( 0.809 0.000 -4.696) 4.765 0.867 ( -1.653 0.000 3.362) 3.746 0.901 ( -0.788 0.000 0.890) 1.189 0.904 ( 4.782 0.000 5.639) 7.394 0.965 ( 1.498 0.000 -2.972) 3.328 1.003 ( 0.129 0.000 3.527) 3.529 1.113 ( 0.612 0.000 -3.703) 3.753 1.219 ( 1.339 0.000 1.247) 1.829 1.224 ( -0.735 0.000 0.660) 0.988 1.265 ( 1.561 0.000 3.307) 3.656 1.298 ( -0.704 0.000 0.548) 0.893 1.345 ( -0.100 0.000 1.814) 1.816 1.368 ( 1.404 0.000 0.290) 1.434 1.396 ( -1.251 0.000 0.336) 1.295 1.423 ( 1.697 0.000 -0.469) 1.760 1.492 ( -0.204 0.000 0.609) 0.642 1.498 ( -0.705 0.000 -2.170) 2.282 1.558 ( -1.663 0.000 0.564) 1.756 1.569 ( -0.134 0.000 -1.287) 1.294 1.609 ( 1.290 0.000 -0.789) 1.512 1.624 ( -0.256 0.000 0.216) 0.335 1.645 ( 2.648 0.000 3.195) 4.150 1.682 ( -1.089 0.000 -0.222) 1.111 1.723 ( -3.876 0.000 -1.029) 4.010 1.732 ( -0.835 0.000 0.363) 0.910 1.751 ( -0.005 0.000 0.883) 0.883 1.811 ( -0.491 0.000 -2.742) 2.785 1.851 ( 3.091 0.000 1.676) 3.516 1.873 ( -4.297 0.000 -1.507) 4.554 1.873 ( 3.072 0.000 -1.322) 3.344 1.911 ( -3.060 0.000 -2.990) 4.278 1.981 ( 0.980 0.000 0.594) 1.146 2.000 ( -0.764 0.000 -1.110) 1.348 2.115 ( 1.246 0.000 1.053) 1.631 2.164 ( -2.080 0.000 -3.389) 3.976 2.262 ( 1.170 0.000 1.152) 1.642 2.296 ( -1.017 0.000 -2.499) 2.698 2.549 ( -0.539 0.000 0.245) 0.592 2.552 ( -0.004 0.000 -0.068) 0.068 2.685 ( 1.383 0.000 0.875) 1.637 2.704 ( -1.416 0.000 -0.782) 1.618 2.755 ( -0.235 0.000 0.794) 0.828 2.758 ( 2.091 0.000 0.522) 2.155 3.017 ( 0.071 0.000 0.702) 0.705 3.026 ( 0.103 0.000 -0.184) 0.211 3.342 ( -0.178 0.000 -0.083) 0.197 3.344 ( -0.596 0.000 -0.296) 0.665 3.784 ( 0.677 0.000 1.236) 1.410 3.808 ( -0.557 0.000 -1.040) 1.180 4.047 ( -0.544 0.000 0.114) 0.555 4.055 ( 0.246 0.000 -0.561) 0.613 4.079 ( 0.153 0.000 0.301) 0.337 4.082 ( 0.239 0.000 -0.063) 0.247 4.121 ( -0.371 0.000 -0.191) 0.418 4.121 ( 0.265 0.000 -0.251) 0.365 4.194 ( 0.092 0.000 0.361) 0.372 4.195 ( -0.150 0.000 0.304) 0.339 4.775 ( 0.304 0.000 0.670) 0.736 4.791 ( 0.258 0.000 -0.706) 0.752 5.185 ( 0.099 0.000 0.089) 0.133 5.185 ( -0.057 0.000 0.037) 0.068 5.847 ( -0.144 0.000 0.262) 0.299 5.852 ( 0.146 0.000 -0.247) 0.287 6.815 ( 0.228 0.000 0.128) 0.261 6.818 ( -0.236 0.000 -0.184) 0.299 6.897 ( -0.021 0.000 0.043) 0.048 6.897 ( -0.116 0.000 -0.026) 0.119 7.303 ( -0.116 0.000 0.453) 0.468 7.310 ( 0.601 0.000 -0.257) 0.653 7.440 ( -0.068 0.000 0.095) 0.116 7.442 ( 0.151 0.000 -0.109) 0.186 11.324 ( -0.132 0.000 1.693) 1.698 11.356 ( 0.311 0.000 -1.396) 1.430 11.453 ( 0.343 0.000 0.029) 0.344 11.456 ( -0.407 0.000 -0.288) 0.499 13.019 ( 2.651 0.000 0.490) 2.696 13.031 ( -3.135 0.000 -0.765) 3.227 13.150 ( 9.815 0.000 0.338) 9.821 13.154 ( -5.771 0.000 -0.129) 5.772 13.914 ( 0.582 0.000 0.867) 1.044 13.921 ( -0.791 0.000 0.250) 0.830 14.116 ( 1.627 0.000 0.871) 1.846 14.131 ( -3.100 0.000 -0.624) 3.162 ======================= Grid point 71 (35/54) ======================= q-point: ( 0.14 0.00 0.40) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.443 ( 4.806 0.000 7.239) 8.689 0.482 ( 7.448 0.000 5.048) 8.998 0.571 ( 1.508 0.000 -3.855) 4.139 0.638 ( 2.581 0.000 2.172) 3.373 0.655 ( 7.609 0.000 2.443) 7.992 0.724 ( 4.846 0.000 -4.032) 6.304 0.778 ( 8.009 0.000 -0.657) 8.036 0.825 ( -0.246 0.000 2.601) 2.612 0.872 ( -1.071 0.000 0.269) 1.105 0.872 ( 5.642 0.000 -2.326) 6.103 1.005 ( 2.227 0.000 0.137) 2.231 1.034 ( 3.890 0.000 6.623) 7.681 1.037 ( 5.380 0.000 -4.085) 6.755 1.098 ( -2.216 0.000 -5.840) 6.246 1.192 ( -2.708 0.000 0.372) 2.733 1.220 ( -1.248 0.000 0.136) 1.255 1.282 ( -0.782 0.000 0.858) 1.161 1.301 ( 0.660 0.000 1.824) 1.939 1.347 ( 0.356 0.000 0.572) 0.674 1.379 ( -0.857 0.000 0.069) 0.859 1.384 ( 1.674 0.000 -0.411) 1.724 1.419 ( -1.135 0.000 -2.752) 2.977 1.482 ( 0.049 0.000 0.444) 0.447 1.509 ( 0.678 0.000 1.694) 1.824 1.535 ( -0.373 0.000 1.531) 1.575 1.564 ( 0.055 0.000 -0.370) 0.375 1.593 ( -1.155 0.000 -1.507) 1.899 1.629 ( 0.894 0.000 -0.219) 0.920 1.665 ( -1.632 0.000 -2.494) 2.981 1.682 ( -0.258 0.000 3.050) 3.061 1.700 ( 1.550 0.000 0.624) 1.671 1.734 ( 0.364 0.000 2.630) 2.655 1.769 ( 0.931 0.000 3.747) 3.861 1.794 ( -2.283 0.000 0.079) 2.284 1.811 ( -4.125 0.000 -2.541) 4.845 1.823 ( 0.015 0.000 -2.598) 2.598 1.896 ( 0.557 0.000 1.529) 1.627 1.934 ( 1.891 0.000 0.359) 1.925 1.995 ( 0.822 0.000 -1.004) 1.298 2.003 ( 1.400 0.000 -0.173) 1.411 2.130 ( -0.423 0.000 -2.308) 2.346 2.146 ( 1.601 0.000 1.476) 2.178 2.266 ( -1.727 0.000 -2.152) 2.759 2.276 ( 0.060 0.000 0.781) 0.784 2.527 ( -1.621 0.000 0.552) 1.712 2.543 ( -0.714 0.000 0.582) 0.921 2.670 ( -1.832 0.000 -1.025) 2.099 2.705 ( 0.537 0.000 0.946) 1.087 2.736 ( -1.366 0.000 -0.691) 1.531 2.767 ( -1.232 0.000 -1.063) 1.627 3.025 ( 0.648 0.000 0.378) 0.750 3.032 ( 0.538 0.000 -0.197) 0.573 3.344 ( 0.527 0.000 0.547) 0.760 3.348 ( 0.557 0.000 0.502) 0.750 3.803 ( 0.156 0.000 -1.062) 1.073 3.804 ( 1.042 0.000 1.003) 1.446 4.030 ( -1.189 0.000 0.433) 1.265 4.046 ( -1.377 0.000 -0.017) 1.377 4.058 ( -2.109 0.000 0.100) 2.111 4.067 ( -1.513 0.000 -0.767) 1.696 4.111 ( -0.498 0.000 0.076) 0.504 4.126 ( 0.364 0.000 -0.212) 0.421 4.205 ( 1.153 0.000 0.371) 1.212 4.212 ( 1.492 0.000 0.183) 1.504 4.777 ( -0.094 0.000 0.217) 0.237 4.782 ( -0.555 0.000 -0.963) 1.111 5.185 ( 0.027 0.000 0.034) 0.043 5.187 ( 0.070 0.000 0.015) 0.071 5.846 ( -0.042 0.000 0.243) 0.247 5.856 ( 0.216 0.000 -0.209) 0.301 6.814 ( -0.106 0.000 -0.189) 0.217 6.819 ( 0.137 0.000 0.136) 0.193 6.896 ( 0.013 0.000 0.096) 0.097 6.898 ( 0.069 0.000 0.134) 0.151 7.297 ( -0.473 0.000 0.095) 0.483 7.312 ( -0.230 0.000 -0.573) 0.618 7.438 ( -0.129 0.000 0.036) 0.134 7.443 ( -0.069 0.000 -0.140) 0.156 11.314 ( -0.970 0.000 1.481) 1.771 11.351 ( -0.661 0.000 -1.589) 1.721 11.435 ( -1.631 0.000 -0.096) 1.634 11.444 ( -1.262 0.000 0.059) 1.264 12.983 ( -1.495 0.000 -1.181) 1.905 13.005 ( -3.487 0.000 -1.029) 3.636 13.143 ( 4.213 0.000 -0.258) 4.220 13.342 ( 8.608 0.000 -3.777) 9.400 13.885 ( -2.694 0.000 0.087) 2.695 13.902 ( -1.823 0.000 1.177) 2.170 14.013 ( -7.851 0.000 2.770) 8.326 14.098 ( -3.399 0.000 0.994) 3.542 ======================= Grid point 72 (36/54) ======================= q-point: ( 0.29 0.00 0.40) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.548 ( -0.080 0.000 -4.556) 4.556 0.559 ( 6.078 0.000 5.019) 7.882 0.682 ( 9.687 0.000 3.349) 10.250 0.720 ( 4.136 0.000 1.949) 4.572 0.814 ( 3.685 0.000 -1.268) 3.897 0.817 ( 7.942 0.000 3.635) 8.735 0.861 ( 1.474 0.000 -3.989) 4.253 0.892 ( 5.135 0.000 1.290) 5.295 0.925 ( 5.460 0.000 -0.525) 5.485 0.961 ( 3.541 0.000 0.840) 3.639 1.018 ( -0.972 0.000 -0.821) 1.272 1.033 ( -2.999 0.000 -4.470) 5.383 1.096 ( 1.944 0.000 1.423) 2.409 1.108 ( -3.397 0.000 -0.349) 3.415 1.158 ( 5.218 0.000 -1.770) 5.510 1.202 ( -0.288 0.000 -1.564) 1.590 1.264 ( -1.468 0.000 -0.645) 1.603 1.290 ( -1.423 0.000 0.409) 1.481 1.360 ( -0.541 0.000 -1.951) 2.024 1.361 ( -0.278 0.000 1.212) 1.243 1.409 ( 1.954 0.000 -3.175) 3.728 1.428 ( 2.226 0.000 -0.477) 2.277 1.493 ( 0.634 0.000 0.448) 0.776 1.500 ( -1.613 0.000 1.416) 2.146 1.546 ( 1.353 0.000 4.188) 4.401 1.585 ( 0.913 0.000 0.279) 0.954 1.586 ( 0.509 0.000 0.343) 0.614 1.632 ( -0.878 0.000 -1.926) 2.117 1.658 ( -0.027 0.000 0.192) 0.194 1.670 ( 0.707 0.000 -1.280) 1.462 1.701 ( -2.416 0.000 1.247) 2.719 1.709 ( -2.118 0.000 -0.090) 2.120 1.730 ( -1.782 0.000 0.223) 1.796 1.775 ( -0.205 0.000 3.230) 3.236 1.811 ( 1.135 0.000 3.301) 3.491 1.833 ( -0.043 0.000 -1.621) 1.622 1.884 ( -0.862 0.000 0.886) 1.236 1.926 ( -1.409 0.000 0.875) 1.659 2.028 ( 2.177 0.000 0.285) 2.195 2.066 ( 4.576 0.000 0.697) 4.629 2.151 ( 2.085 0.000 -0.687) 2.196 2.178 ( 1.731 0.000 0.578) 1.825 2.233 ( -1.222 0.000 -1.471) 1.913 2.265 ( -1.192 0.000 0.175) 1.205 2.500 ( -1.028 0.000 0.987) 1.425 2.531 ( -0.591 0.000 0.592) 0.837 2.637 ( -1.421 0.000 -1.505) 2.070 2.706 ( -0.710 0.000 -0.744) 1.028 2.711 ( -0.945 0.000 -0.185) 0.963 2.725 ( -2.391 0.000 -1.074) 2.621 3.036 ( 0.339 0.000 0.007) 0.340 3.042 ( 0.348 0.000 -0.294) 0.455 3.358 ( 0.619 0.000 0.834) 1.038 3.358 ( 0.373 0.000 0.665) 0.763 3.809 ( 0.549 0.000 -0.834) 0.999 3.818 ( 0.333 0.000 0.523) 0.620 4.002 ( -1.814 0.000 0.665) 1.932 4.008 ( -2.078 0.000 0.074) 2.079 4.014 ( -2.033 0.000 0.059) 2.034 4.032 ( -1.930 0.000 -1.118) 2.230 4.108 ( 0.167 0.000 0.626) 0.648 4.134 ( 0.363 0.000 -0.253) 0.443 4.232 ( 1.309 0.000 0.372) 1.361 4.240 ( 1.187 0.000 -0.329) 1.232 4.779 ( 0.412 0.000 -0.111) 0.427 4.781 ( 0.527 0.000 -0.379) 0.649 5.185 ( 0.038 0.000 0.009) 0.039 5.187 ( -0.065 0.000 0.006) 0.065 5.845 ( -0.079 0.000 0.131) 0.153 5.858 ( -0.044 0.000 -0.147) 0.153 6.815 ( 0.193 0.000 -0.099) 0.216 6.820 ( 0.008 0.000 0.186) 0.186 6.898 ( 0.095 0.000 0.080) 0.125 6.899 ( 0.050 0.000 0.063) 0.080 7.287 ( -0.441 0.000 -0.061) 0.445 7.303 ( -0.576 0.000 -0.537) 0.788 7.436 ( -0.094 0.000 0.010) 0.094 7.440 ( -0.170 0.000 -0.094) 0.195 11.294 ( -1.085 0.000 1.228) 1.639 11.332 ( -1.056 0.000 -1.759) 2.052 11.400 ( -1.834 0.000 0.100) 1.837 11.410 ( -2.138 0.000 0.455) 2.186 12.954 ( -1.493 0.000 -1.593) 2.183 12.967 ( -0.288 0.000 -1.996) 2.016 13.236 ( 4.834 0.000 1.008) 4.938 13.441 ( 2.023 0.000 -4.245) 4.703 13.831 ( -2.565 0.000 -0.438) 2.602 13.847 ( -4.303 0.000 2.522) 4.988 13.895 ( -3.329 0.000 2.997) 4.479 14.010 ( -5.098 0.000 0.257) 5.104 ======================= Grid point 73 (37/54) ======================= q-point: ( 0.43 0.00 0.40) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.570 ( 2.960 0.000 -1.860) 3.496 0.629 ( -0.959 0.000 -0.797) 1.247 0.787 ( 4.239 0.000 4.247) 6.000 0.794 ( -2.135 0.000 2.467) 3.263 0.881 ( 4.481 0.000 0.333) 4.494 0.890 ( 1.185 0.000 -4.477) 4.631 0.929 ( 0.090 0.000 2.572) 2.574 0.935 ( 2.146 0.000 0.572) 2.221 0.975 ( 3.802 0.000 0.734) 3.872 0.993 ( -1.139 0.000 0.236) 1.163 1.020 ( -0.439 0.000 -1.531) 1.593 1.052 ( 4.290 0.000 -1.731) 4.626 1.062 ( 1.019 0.000 -1.767) 2.039 1.114 ( -0.735 0.000 -1.398) 1.579 1.164 ( -2.628 0.000 -2.222) 3.442 1.214 ( -1.632 0.000 -0.423) 1.686 1.271 ( -0.121 0.000 1.716) 1.720 1.274 ( 3.253 0.000 -1.485) 3.576 1.323 ( -3.111 0.000 1.218) 3.341 1.346 ( -1.295 0.000 -1.894) 2.294 1.463 ( 0.813 0.000 0.303) 0.868 1.470 ( 0.362 0.000 1.387) 1.434 1.475 ( 0.920 0.000 0.068) 0.923 1.502 ( -0.244 0.000 1.312) 1.335 1.575 ( 1.015 0.000 3.066) 3.229 1.577 ( 0.263 0.000 1.152) 1.182 1.607 ( -0.200 0.000 0.388) 0.436 1.620 ( -1.099 0.000 -3.602) 3.766 1.637 ( 1.083 0.000 0.644) 1.260 1.644 ( -2.506 0.000 0.844) 2.644 1.678 ( -0.053 0.000 -2.476) 2.477 1.703 ( -0.668 0.000 -1.411) 1.561 1.725 ( 1.447 0.000 1.927) 2.410 1.738 ( -2.826 0.000 4.067) 4.953 1.826 ( 0.077 0.000 -0.546) 0.552 1.828 ( 0.519 0.000 1.141) 1.253 1.894 ( 1.155 0.000 1.489) 1.885 1.922 ( 0.900 0.000 -0.775) 1.188 2.066 ( 1.794 0.000 1.406) 2.280 2.131 ( 0.484 0.000 0.179) 0.516 2.190 ( 2.806 0.000 -0.370) 2.831 2.214 ( 1.815 0.000 -0.449) 1.870 2.228 ( 0.299 0.000 -0.251) 0.391 2.238 ( -1.434 0.000 0.006) 1.434 2.492 ( 0.088 0.000 1.450) 1.453 2.521 ( -0.362 0.000 -0.236) 0.433 2.622 ( 0.226 0.000 -0.999) 1.024 2.678 ( -1.683 0.000 -2.497) 3.012 2.692 ( -0.732 0.000 -0.176) 0.753 2.698 ( -0.769 0.000 0.157) 0.785 3.037 ( -0.196 0.000 -0.053) 0.203 3.042 ( -0.268 0.000 -0.365) 0.453 3.364 ( 0.213 0.000 0.613) 0.649 3.366 ( 0.273 0.000 0.550) 0.614 3.818 ( -0.307 0.000 0.258) 0.401 3.819 ( 0.435 0.000 -0.593) 0.735 3.975 ( -0.649 0.000 0.579) 0.870 3.982 ( -0.433 0.000 -0.135) 0.453 3.985 ( -1.014 0.000 0.317) 1.062 3.999 ( -1.278 0.000 -0.817) 1.516 4.116 ( 0.562 0.000 0.926) 1.083 4.137 ( 0.016 0.000 -0.437) 0.437 4.247 ( 0.153 0.000 0.172) 0.230 4.252 ( 0.120 0.000 -0.451) 0.467 4.792 ( 0.748 0.000 0.051) 0.750 4.794 ( 0.511 0.000 -0.058) 0.515 5.185 ( -0.076 0.000 0.061) 0.097 5.186 ( 0.006 0.000 -0.020) 0.021 5.845 ( 0.128 0.000 0.092) 0.157 5.853 ( -0.400 0.000 -0.195) 0.445 6.820 ( 0.323 0.000 -0.065) 0.330 6.820 ( 0.008 0.000 0.203) 0.203 6.899 ( 0.007 0.000 -0.027) 0.027 6.899 ( -0.016 0.000 -0.047) 0.049 7.282 ( -0.108 0.000 0.086) 0.138 7.292 ( -0.520 0.000 -0.434) 0.677 7.435 ( -0.004 0.000 0.022) 0.022 7.437 ( -0.133 0.000 -0.060) 0.146 11.280 ( -0.398 0.000 1.124) 1.192 11.312 ( -0.767 0.000 -1.622) 1.794 11.375 ( -1.236 0.000 0.679) 1.410 11.376 ( -0.399 0.000 -0.052) 0.402 12.939 ( -0.140 0.000 -1.078) 1.087 12.961 ( -0.193 0.000 -2.651) 2.658 13.318 ( 3.386 0.000 2.250) 4.066 13.425 ( -2.785 0.000 -2.271) 3.594 13.781 ( -2.087 0.000 2.415) 3.192 13.800 ( -0.319 0.000 -1.125) 1.170 13.874 ( 0.312 0.000 1.867) 1.893 13.927 ( -3.186 0.000 -0.047) 3.186 ======================= Grid point 74 (38/54) ======================= q-point: (-0.43 0.00 0.40) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.552 ( -5.272 0.000 -0.251) 5.278 0.637 ( 2.749 0.000 -1.114) 2.966 0.708 ( -4.408 0.000 7.464) 8.669 0.853 ( -1.814 0.000 0.084) 1.816 0.873 ( -2.278 0.000 1.695) 2.840 0.904 ( 0.730 0.000 -0.108) 0.738 0.908 ( -3.101 0.000 -4.232) 5.247 0.948 ( -1.422 0.000 1.827) 2.315 0.978 ( -0.206 0.000 0.396) 0.446 1.023 ( -0.185 0.000 -1.178) 1.193 1.048 ( -3.624 0.000 -3.922) 5.340 1.051 ( 3.214 0.000 1.976) 3.773 1.066 ( -1.108 0.000 -3.643) 3.808 1.091 ( 0.454 0.000 -4.526) 4.549 1.166 ( -3.495 0.000 -0.848) 3.597 1.180 ( 1.926 0.000 2.474) 3.135 1.245 ( -3.860 0.000 1.109) 4.017 1.276 ( -0.043 0.000 3.076) 3.077 1.304 ( 0.311 0.000 0.343) 0.463 1.338 ( 1.225 0.000 0.618) 1.372 1.413 ( -4.528 0.000 4.342) 6.273 1.444 ( -2.053 0.000 2.912) 3.563 1.477 ( -2.252 0.000 0.133) 2.255 1.520 ( 2.808 0.000 0.599) 2.872 1.539 ( -3.282 0.000 2.444) 4.092 1.562 ( -0.995 0.000 2.305) 2.510 1.614 ( 0.966 0.000 -0.225) 0.991 1.632 ( 0.154 0.000 -2.882) 2.886 1.648 ( -1.236 0.000 -0.200) 1.252 1.664 ( 1.427 0.000 2.179) 2.605 1.689 ( 3.262 0.000 -2.040) 3.848 1.695 ( 1.014 0.000 -3.219) 3.374 1.712 ( 0.013 0.000 2.424) 2.424 1.763 ( 1.839 0.000 2.510) 3.111 1.835 ( 0.061 0.000 -0.673) 0.675 1.849 ( 2.289 0.000 -1.752) 2.882 1.910 ( 0.756 0.000 0.471) 0.891 1.932 ( -0.265 0.000 -2.577) 2.591 2.103 ( 1.688 0.000 2.121) 2.711 2.110 ( -1.605 0.000 -1.699) 2.338 2.199 ( -2.553 0.000 -0.640) 2.632 2.215 ( -0.796 0.000 -0.512) 0.946 2.240 ( 0.317 0.000 -1.378) 1.414 2.246 ( 1.861 0.000 -0.578) 1.948 2.502 ( 0.791 0.000 1.331) 1.548 2.518 ( -0.014 0.000 -0.907) 0.907 2.642 ( 1.654 0.000 0.618) 1.766 2.643 ( -1.385 0.000 -2.722) 3.054 2.687 ( -0.064 0.000 0.278) 0.285 2.698 ( 1.027 0.000 0.084) 1.031 3.034 ( -0.013 0.000 0.307) 0.307 3.037 ( -0.145 0.000 -0.102) 0.177 3.368 ( 0.158 0.000 0.356) 0.389 3.370 ( 0.089 0.000 0.105) 0.137 3.809 ( -0.668 0.000 0.328) 0.744 3.825 ( 0.243 0.000 -0.378) 0.450 3.977 ( 0.507 0.000 0.322) 0.601 3.983 ( 1.060 0.000 0.584) 1.210 3.988 ( 0.415 0.000 -0.476) 0.632 3.991 ( 1.121 0.000 -0.336) 1.171 4.127 ( 0.349 0.000 0.690) 0.773 4.133 ( -0.396 0.000 -0.724) 0.825 4.241 ( -0.633 0.000 0.527) 0.824 4.247 ( -0.522 0.000 0.145) 0.541 4.792 ( -0.716 0.000 -0.184) 0.739 4.798 ( -0.268 0.000 -0.217) 0.345 5.184 ( -0.031 0.000 0.122) 0.126 5.186 ( 0.002 0.000 0.003) 0.004 5.846 ( -0.240 0.000 -0.108) 0.263 5.850 ( 0.346 0.000 0.196) 0.398 6.820 ( -0.131 0.000 0.002) 0.131 6.825 ( 0.142 0.000 -0.199) 0.245 6.899 ( -0.004 0.000 0.000) 0.004 6.899 ( -0.007 0.000 -0.027) 0.028 7.284 ( 0.270 0.000 0.356) 0.447 7.284 ( -0.232 0.000 -0.178) 0.292 7.435 ( -0.025 0.000 -0.032) 0.041 7.436 ( 0.091 0.000 0.056) 0.107 11.282 ( 0.412 0.000 1.347) 1.409 11.305 ( 0.255 0.000 -1.310) 1.335 11.371 ( 0.816 0.000 0.411) 0.913 11.386 ( 1.361 0.000 -0.373) 1.411 12.941 ( 0.320 0.000 -0.612) 0.690 12.953 ( -0.357 0.000 -2.699) 2.722 13.350 ( -4.647 0.000 -0.845) 4.723 13.365 ( 1.050 0.000 3.548) 3.700 13.774 ( 1.069 0.000 1.465) 1.814 13.821 ( 2.589 0.000 -1.635) 3.063 13.895 ( 0.014 0.000 -0.157) 0.158 13.907 ( 3.070 0.000 1.908) 3.615 ======================= Grid point 75 (39/54) ======================= q-point: (-0.29 0.00 0.40) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.464 ( -3.615 0.000 3.617) 5.114 0.623 ( -2.214 0.000 3.278) 3.956 0.679 ( -1.885 0.000 5.536) 5.848 0.760 ( -8.100 0.000 -3.928) 9.002 0.774 ( -4.948 0.000 2.053) 5.357 0.796 ( -7.016 0.000 -4.021) 8.087 0.896 ( -5.111 0.000 -2.950) 5.901 0.937 ( -3.523 0.000 3.812) 5.190 0.940 ( -1.417 0.000 0.768) 1.612 0.975 ( -3.602 0.000 3.123) 4.768 0.981 ( -5.122 0.000 -3.240) 6.060 0.989 ( -1.978 0.000 -3.100) 3.677 1.072 ( -4.316 0.000 0.670) 4.368 1.097 ( 0.570 0.000 -0.776) 0.962 1.155 ( 2.546 0.000 2.446) 3.531 1.164 ( -0.294 0.000 -0.589) 0.658 1.199 ( 0.123 0.000 3.739) 3.741 1.292 ( 0.705 0.000 0.752) 1.031 1.323 ( 2.073 0.000 1.308) 2.451 1.362 ( -1.935 0.000 0.707) 2.060 1.383 ( 2.711 0.000 2.192) 3.486 1.401 ( -3.043 0.000 1.057) 3.221 1.449 ( -0.153 0.000 2.862) 2.866 1.493 ( 0.899 0.000 1.826) 2.035 1.558 ( 0.031 0.000 3.073) 3.074 1.595 ( -1.375 0.000 -0.106) 1.379 1.595 ( 1.385 0.000 1.487) 2.032 1.609 ( -1.147 0.000 1.220) 1.675 1.646 ( -0.029 0.000 -3.235) 3.235 1.666 ( 0.484 0.000 -0.917) 1.037 1.724 ( 0.319 0.000 -0.918) 0.971 1.734 ( 3.074 0.000 1.013) 3.236 1.752 ( 3.006 0.000 -2.199) 3.725 1.796 ( 1.450 0.000 1.434) 2.039 1.816 ( -1.967 0.000 -0.557) 2.044 1.877 ( -0.781 0.000 -3.330) 3.420 1.923 ( 0.952 0.000 -3.007) 3.154 1.940 ( 2.067 0.000 -0.468) 2.119 2.067 ( -3.049 0.000 -2.874) 4.190 2.100 ( -3.487 0.000 -1.002) 3.628 2.149 ( -1.712 0.000 -0.559) 1.802 2.202 ( -0.302 0.000 -1.313) 1.347 2.227 ( -0.618 0.000 -1.266) 1.409 2.275 ( 1.523 0.000 -0.658) 1.659 2.519 ( 0.348 0.000 -0.910) 0.974 2.526 ( 1.396 0.000 1.052) 1.748 2.632 ( 0.479 0.000 -1.399) 1.478 2.678 ( 1.819 0.000 1.106) 2.129 2.702 ( 1.484 0.000 1.213) 1.916 2.718 ( 0.833 0.000 -0.266) 0.874 3.033 ( -0.356 0.000 0.569) 0.671 3.034 ( -0.258 0.000 0.160) 0.304 3.367 ( -0.341 0.000 -0.070) 0.348 3.369 ( -0.277 0.000 -0.229) 0.360 3.794 ( -0.875 0.000 0.614) 1.069 3.827 ( -0.045 0.000 -0.335) 0.338 4.004 ( 2.216 0.000 0.506) 2.273 4.012 ( 1.879 0.000 0.255) 1.896 4.014 ( 1.838 0.000 0.442) 1.890 4.020 ( 1.837 0.000 -1.005) 2.094 4.123 ( -0.531 0.000 -0.806) 0.965 4.129 ( -0.074 0.000 0.266) 0.276 4.226 ( -0.988 0.000 0.903) 1.339 4.233 ( -1.059 0.000 0.413) 1.137 4.774 ( -0.825 0.000 0.159) 0.840 4.784 ( -0.958 0.000 -0.442) 1.055 5.184 ( -0.013 0.000 0.142) 0.142 5.186 ( 0.014 0.000 0.054) 0.056 5.845 ( 0.151 0.000 0.008) 0.151 5.855 ( 0.098 0.000 0.185) 0.209 6.815 ( -0.251 0.000 -0.147) 0.291 6.825 ( -0.074 0.000 -0.274) 0.284 6.899 ( -0.017 0.000 -0.001) 0.017 6.899 ( 0.046 0.000 0.036) 0.058 7.284 ( 0.229 0.000 0.238) 0.330 7.291 ( 0.456 0.000 0.584) 0.741 7.436 ( 0.086 0.000 -0.005) 0.087 7.438 ( 0.126 0.000 0.099) 0.160 11.297 ( 0.949 0.000 1.642) 1.897 11.319 ( 1.204 0.000 -1.203) 1.702 11.401 ( 1.953 0.000 0.026) 1.953 11.420 ( 1.914 0.000 -0.450) 1.966 12.948 ( 0.345 0.000 -1.465) 1.505 12.950 ( 0.680 0.000 -0.313) 0.748 13.249 ( -5.754 0.000 -0.276) 5.761 13.356 ( -2.478 0.000 4.207) 4.883 13.817 ( 3.064 0.000 0.912) 3.197 13.877 ( 2.553 0.000 -0.734) 2.657 13.936 ( 4.586 0.000 -1.070) 4.709 13.996 ( 5.800 0.000 1.913) 6.107 ======================= Grid point 76 (40/54) ======================= q-point: (-0.14 0.00 0.40) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.420 ( -2.050 0.000 7.251) 7.535 0.545 ( -8.235 0.000 -0.150) 8.236 0.597 ( -5.176 0.000 5.257) 7.377 0.620 ( -4.355 0.000 -2.566) 5.055 0.665 ( -6.421 0.000 -0.554) 6.444 0.707 ( -1.811 0.000 -4.547) 4.895 0.794 ( -8.941 0.000 4.279) 9.913 0.803 ( 0.079 0.000 4.423) 4.424 0.857 ( -5.693 0.000 -0.244) 5.698 0.902 ( -1.298 0.000 -3.290) 3.537 0.948 ( -3.080 0.000 1.249) 3.324 0.979 ( -0.859 0.000 2.550) 2.691 1.001 ( -1.169 0.000 1.509) 1.909 1.103 ( 0.314 0.000 -1.383) 1.418 1.185 ( 1.784 0.000 2.307) 2.917 1.202 ( 2.433 0.000 1.265) 2.742 1.237 ( 1.907 0.000 2.749) 3.346 1.317 ( 0.273 0.000 -0.124) 0.300 1.340 ( 0.337 0.000 -0.004) 0.337 1.345 ( -1.382 0.000 2.391) 2.762 1.373 ( 2.639 0.000 0.638) 2.715 1.417 ( -0.181 0.000 -1.023) 1.039 1.468 ( 1.777 0.000 5.423) 5.707 1.520 ( 0.125 0.000 -2.663) 2.666 1.556 ( 0.325 0.000 1.902) 1.929 1.583 ( -1.471 0.000 -1.438) 2.057 1.596 ( 1.236 0.000 0.352) 1.285 1.598 ( 0.940 0.000 3.588) 3.709 1.628 ( -1.169 0.000 -2.358) 2.632 1.710 ( -0.171 0.000 -0.937) 0.952 1.729 ( 2.420 0.000 0.093) 2.422 1.767 ( -2.488 0.000 0.634) 2.567 1.789 ( 2.400 0.000 0.105) 2.403 1.796 ( -0.884 0.000 -1.463) 1.709 1.812 ( 1.849 0.000 -3.563) 4.014 1.845 ( -1.549 0.000 -2.641) 3.062 1.933 ( -0.045 0.000 -1.801) 1.802 1.955 ( -2.196 0.000 -1.151) 2.480 1.999 ( -2.800 0.000 -1.552) 3.201 2.018 ( -2.358 0.000 -2.057) 3.129 2.115 ( -1.415 0.000 -0.543) 1.515 2.194 ( -0.665 0.000 -2.604) 2.688 2.236 ( 1.222 0.000 0.674) 1.395 2.301 ( 0.860 0.000 -1.900) 2.085 2.536 ( 1.392 0.000 -0.172) 1.403 2.547 ( 0.642 0.000 0.299) 0.708 2.654 ( 1.644 0.000 0.147) 1.650 2.711 ( 1.560 0.000 0.893) 1.798 2.724 ( -0.009 0.000 -0.284) 0.284 2.738 ( 1.723 0.000 1.778) 2.476 3.022 ( -0.611 0.000 0.678) 0.913 3.028 ( -0.276 0.000 0.095) 0.292 3.354 ( -0.855 0.000 -0.372) 0.932 3.359 ( -0.685 0.000 -0.428) 0.807 3.781 ( -0.428 0.000 0.995) 1.083 3.821 ( -0.558 0.000 -0.648) 0.855 4.043 ( 1.135 0.000 -0.463) 1.226 4.044 ( 1.003 0.000 0.091) 1.008 4.052 ( 2.339 0.000 0.694) 2.439 4.059 ( 1.998 0.000 -0.274) 2.017 4.117 ( 0.063 0.000 -0.463) 0.467 4.126 ( -0.240 0.000 -0.098) 0.260 4.207 ( -0.995 0.000 0.666) 1.198 4.208 ( -1.333 0.000 0.112) 1.338 4.771 ( -0.157 0.000 0.110) 0.192 4.774 ( 0.868 0.000 0.595) 1.053 5.184 ( -0.009 0.000 0.120) 0.121 5.186 ( -0.039 0.000 0.064) 0.075 5.849 ( 0.215 0.000 -0.081) 0.229 5.852 ( -0.363 0.000 0.119) 0.382 6.812 ( -0.021 0.000 -0.019) 0.028 6.822 ( -0.186 0.000 -0.211) 0.281 6.898 ( -0.064 0.000 -0.025) 0.069 6.899 ( -0.047 0.000 -0.038) 0.061 7.294 ( 0.790 0.000 0.379) 0.876 7.300 ( 0.313 0.000 0.650) 0.722 7.439 ( 0.182 0.000 -0.007) 0.182 7.440 ( 0.057 0.000 0.123) 0.136 11.316 ( 0.752 0.000 1.756) 1.911 11.342 ( 1.178 0.000 -1.256) 1.722 11.435 ( 1.451 0.000 -0.009) 1.451 11.450 ( 1.067 0.000 -0.382) 1.134 12.972 ( 1.782 0.000 -0.015) 1.782 12.986 ( 4.300 0.000 0.729) 4.361 13.138 ( -5.478 0.000 0.225) 5.483 13.276 ( -5.979 0.000 2.942) 6.663 13.879 ( 2.850 0.000 0.750) 2.947 13.914 ( 1.323 0.000 0.003) 1.323 14.042 ( 5.508 0.000 -0.505) 5.531 14.109 ( 4.781 0.000 0.111) 4.783 ======================= Grid point 77 (41/54) ======================= q-point: ( 0.00 0.25 0.40) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.451 ( -2.756 3.465 7.665) 8.852 0.465 ( -0.411 5.182 5.891) 7.857 0.546 ( 0.553 0.965 -1.743) 2.068 0.577 ( -0.219 0.479 -0.839) 0.991 0.612 ( -0.096 -3.189 4.439) 5.467 0.667 ( 0.626 1.774 -1.545) 2.434 0.727 ( 0.793 1.961 -2.939) 3.621 0.789 ( -0.423 0.831 -6.365) 6.433 0.835 ( -1.073 -3.450 3.266) 4.871 0.886 ( -1.616 -0.821 0.314) 1.839 0.937 ( 4.636 3.544 5.194) 7.812 0.974 ( 1.116 1.080 -1.224) 1.977 1.028 ( -0.154 1.060 1.697) 2.006 1.110 ( 0.802 -0.809 -2.514) 2.760 1.213 ( 0.246 0.030 1.999) 2.014 1.236 ( 0.563 0.585 0.283) 0.860 1.274 ( 0.488 0.345 3.018) 3.077 1.296 ( 0.859 -1.269 1.181) 1.935 1.321 ( 1.641 -2.286 0.953) 2.970 1.331 ( -1.296 -1.302 0.567) 1.922 1.391 ( -0.884 -1.060 1.047) 1.732 1.407 ( 1.193 -1.745 -0.159) 2.119 1.465 ( -0.512 -2.224 0.038) 2.282 1.473 ( 0.466 -1.517 -0.872) 1.811 1.548 ( 1.035 0.804 2.176) 2.540 1.567 ( -0.341 0.880 -1.442) 1.724 1.606 ( 0.991 -1.569 1.127) 2.171 1.623 ( 0.054 -0.779 -0.351) 0.856 1.660 ( -0.048 0.747 -0.829) 1.117 1.684 ( -1.807 -0.171 -1.475) 2.338 1.721 ( -0.765 0.106 0.285) 0.823 1.741 ( -1.716 -0.607 -0.056) 1.821 1.755 ( -1.210 1.664 0.714) 2.178 1.792 ( -0.809 -0.916 -1.809) 2.183 1.856 ( 2.785 0.337 1.840) 3.355 1.871 ( 2.988 -0.273 -0.708) 3.083 1.890 ( -2.986 1.242 -1.525) 3.576 1.917 ( -3.391 0.284 -2.607) 4.287 1.994 ( 0.538 1.189 -0.233) 1.326 2.011 ( -0.698 0.784 -1.761) 2.050 2.119 ( 0.600 0.416 0.095) 0.736 2.142 ( -0.733 -1.346 -1.811) 2.372 2.285 ( 0.381 1.559 0.143) 1.611 2.306 ( -0.674 0.697 -2.044) 2.262 2.544 ( -0.576 -0.437 0.124) 0.733 2.547 ( 0.140 -0.503 -0.152) 0.544 2.696 ( 1.166 1.080 0.842) 1.798 2.711 ( -1.136 0.808 -0.459) 1.468 2.744 ( 1.232 -0.913 0.963) 1.810 2.755 ( 0.073 -0.621 -0.111) 0.635 3.017 ( 0.083 0.032 0.553) 0.561 3.023 ( 0.113 -0.259 -0.023) 0.284 3.344 ( -0.155 0.130 -0.025) 0.204 3.346 ( -0.467 0.077 -0.194) 0.511 3.787 ( 0.496 0.276 0.914) 1.076 3.803 ( -0.361 -0.417 -0.711) 0.900 4.051 ( -0.286 0.354 0.032) 0.457 4.057 ( 0.090 0.151 -0.502) 0.531 4.077 ( 0.144 -0.225 0.322) 0.419 4.079 ( 0.185 -0.264 -0.004) 0.322 4.120 ( -0.294 -0.055 -0.210) 0.366 4.120 ( 0.084 -0.066 -0.264) 0.285 4.193 ( 0.209 0.026 0.474) 0.519 4.196 ( -0.099 0.017 0.243) 0.263 4.770 ( 0.306 -0.380 0.486) 0.688 4.781 ( 0.147 -0.821 -0.477) 0.961 5.185 ( -0.022 0.100 0.166) 0.195 5.187 ( 0.053 0.091 -0.034) 0.111 5.849 ( -0.075 0.156 0.213) 0.274 5.853 ( 0.099 -0.006 -0.161) 0.189 6.815 ( 0.164 0.054 0.093) 0.196 6.817 ( -0.164 -0.039 -0.127) 0.211 6.897 ( -0.042 -0.005 0.048) 0.064 6.897 ( -0.097 -0.014 -0.033) 0.103 7.303 ( -0.021 0.038 0.404) 0.406 7.307 ( 0.469 -0.181 -0.048) 0.505 7.440 ( -0.031 0.011 0.070) 0.077 7.442 ( 0.089 -0.051 -0.074) 0.126 11.330 ( -0.083 0.623 1.423) 1.555 11.354 ( 0.212 -0.308 -0.771) 0.857 11.454 ( 0.166 0.127 -0.299) 0.364 11.457 ( -0.269 0.065 -0.532) 0.600 13.028 ( 2.481 0.878 0.363) 2.657 13.038 ( -2.552 0.610 -0.677) 2.710 13.141 ( 6.843 -0.709 0.326) 6.887 13.147 ( -3.572 -0.746 -0.204) 3.655 13.921 ( -0.575 1.377 2.328) 2.765 13.951 ( 0.222 2.426 -0.708) 2.537 14.074 ( -1.888 -4.660 1.848) 5.357 14.089 ( 0.811 -2.960 0.090) 3.071 ======================= Grid point 78 (42/54) ======================= q-point: ( 0.14 0.25 0.40) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.505 ( 6.167 3.046 5.403) 8.746 0.522 ( 5.371 5.296 6.235) 9.786 0.571 ( 2.003 -0.010 -0.942) 2.213 0.652 ( 7.484 -0.620 2.622) 7.954 0.663 ( 0.487 2.657 -0.856) 2.833 0.695 ( 5.983 -1.156 -2.550) 6.606 0.785 ( 3.130 -1.278 0.114) 3.383 0.822 ( 3.561 -0.668 0.586) 3.670 0.848 ( 3.830 -0.355 -2.233) 4.448 0.885 ( 2.093 0.875 0.584) 2.342 1.009 ( 3.313 -0.452 -2.060) 3.927 1.039 ( 3.156 1.120 -2.794) 4.361 1.044 ( 2.320 0.470 4.875) 5.419 1.102 ( -1.710 0.124 -4.487) 4.804 1.196 ( -2.323 0.163 1.484) 2.761 1.225 ( -1.090 0.697 -0.729) 1.486 1.262 ( -1.205 -2.164 0.730) 2.582 1.295 ( -0.743 -1.475 0.253) 1.670 1.329 ( 0.977 0.402 0.805) 1.328 1.370 ( 2.799 -0.819 1.107) 3.119 1.390 ( 0.245 0.103 -1.288) 1.315 1.417 ( 0.325 -1.100 -0.369) 1.205 1.461 ( -0.288 -1.031 0.107) 1.075 1.477 ( 0.390 -2.134 0.950) 2.368 1.548 ( -1.225 1.437 -0.370) 1.924 1.565 ( 0.871 0.243 0.141) 0.915 1.590 ( -1.047 -0.161 -0.774) 1.312 1.627 ( 0.190 -0.753 -0.562) 0.958 1.661 ( -0.170 -1.172 -0.742) 1.398 1.674 ( -0.275 -1.169 2.210) 2.515 1.706 ( 0.570 0.902 1.046) 1.495 1.745 ( 0.001 0.001 2.129) 2.129 1.759 ( 1.669 -0.030 2.485) 2.993 1.788 ( -0.648 0.181 0.613) 0.911 1.819 ( -2.309 0.523 -2.130) 3.185 1.826 ( -4.498 0.714 -2.281) 5.093 1.911 ( 1.127 0.629 1.925) 2.318 1.925 ( 1.878 -0.640 0.899) 2.178 2.006 ( 0.658 1.050 -1.034) 1.614 2.015 ( 1.486 0.794 -0.707) 1.827 2.127 ( 0.123 -0.235 -1.450) 1.474 2.136 ( 0.842 -0.647 -0.052) 1.063 2.279 ( -1.643 0.963 -1.220) 2.262 2.284 ( -0.700 0.632 0.103) 0.948 2.524 ( -1.268 -0.056 0.430) 1.340 2.541 ( -0.632 -0.376 0.384) 0.830 2.678 ( -1.766 0.919 -0.602) 2.080 2.714 ( 0.359 0.866 0.682) 1.160 2.729 ( -1.613 -0.826 -0.918) 2.031 2.756 ( -0.861 -1.025 -0.458) 1.415 3.026 ( 0.688 0.069 0.244) 0.733 3.031 ( 0.620 -0.128 -0.120) 0.645 3.346 ( 0.468 0.159 0.480) 0.689 3.349 ( 0.515 0.077 0.469) 0.701 3.802 ( 0.519 -0.025 -0.193) 0.554 3.804 ( 0.734 -0.043 0.091) 0.741 4.036 ( -1.208 0.526 0.249) 1.341 4.046 ( -1.407 0.016 -0.029) 1.407 4.057 ( -1.988 -0.094 0.076) 1.992 4.065 ( -1.535 -0.314 -0.583) 1.671 4.112 ( -0.397 0.098 0.098) 0.421 4.123 ( 0.226 -0.325 -0.115) 0.412 4.206 ( 1.151 0.124 0.239) 1.182 4.212 ( 1.424 -0.072 0.164) 1.435 4.773 ( 0.039 -0.321 0.045) 0.327 4.776 ( -0.237 -0.488 -0.703) 0.888 5.185 ( 0.013 0.080 0.117) 0.142 5.188 ( 0.023 0.043 -0.041) 0.064 5.848 ( -0.032 0.197 0.170) 0.262 5.855 ( 0.153 -0.088 -0.138) 0.224 6.815 ( -0.065 0.086 -0.138) 0.175 6.818 ( 0.107 -0.055 0.089) 0.149 6.896 ( 0.020 0.005 0.106) 0.108 6.897 ( 0.057 -0.032 0.126) 0.141 7.299 ( -0.405 0.197 0.043) 0.452 7.309 ( -0.221 -0.275 -0.402) 0.535 7.439 ( -0.115 0.050 0.020) 0.128 7.442 ( -0.068 -0.095 -0.091) 0.148 11.321 ( -0.937 0.681 1.229) 1.689 11.348 ( -0.711 -0.391 -0.938) 1.240 11.436 ( -1.654 0.117 -0.234) 1.675 11.444 ( -1.365 -0.122 -0.197) 1.385 12.986 ( -1.891 0.301 -1.163) 2.240 13.002 ( -3.323 -0.335 -1.099) 3.516 13.171 ( 4.955 2.802 -0.493) 5.714 13.311 ( 8.031 -3.117 -2.960) 9.109 13.885 ( -2.998 0.601 2.006) 3.657 13.928 ( -2.744 1.632 0.290) 3.206 13.986 ( -5.812 -1.863 3.033) 6.815 14.069 ( -3.070 -2.763 0.390) 4.149 ======================= Grid point 79 (43/54) ======================= q-point: ( 0.29 0.25 0.40) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.556 ( 0.062 2.431 -1.167) 2.697 0.640 ( 4.624 5.676 2.528) 7.745 0.690 ( 3.026 -2.724 0.791) 4.148 0.697 ( 8.945 1.410 3.105) 9.573 0.779 ( 4.222 -2.817 0.923) 5.158 0.810 ( 6.679 -1.305 2.184) 7.147 0.875 ( 4.010 1.710 0.480) 4.386 0.894 ( 4.126 0.794 -1.690) 4.529 0.937 ( 5.352 -0.149 -1.159) 5.478 0.957 ( 3.331 0.074 1.059) 3.495 1.013 ( -2.436 -0.256 -1.357) 2.801 1.043 ( -1.995 -0.184 -4.430) 4.862 1.086 ( 1.576 -0.743 0.732) 1.890 1.099 ( 0.124 -1.101 -2.823) 3.032 1.167 ( 2.050 1.174 0.080) 2.363 1.212 ( -0.375 0.907 -1.380) 1.693 1.239 ( -1.136 -1.827 0.358) 2.181 1.288 ( -1.061 -0.337 -0.808) 1.376 1.346 ( 0.846 0.413 0.213) 0.965 1.389 ( 0.466 0.994 -2.195) 2.454 1.417 ( 1.716 -1.242 -0.610) 2.205 1.423 ( 0.808 1.128 -1.479) 2.028 1.464 ( 0.656 -1.931 1.134) 2.334 1.488 ( -0.240 -1.583 2.089) 2.632 1.539 ( 0.783 0.265 1.354) 1.587 1.581 ( 0.597 -0.228 -1.436) 1.572 1.583 ( -0.301 -0.250 1.019) 1.091 1.626 ( 0.088 -1.866 -3.441) 3.915 1.660 ( -0.358 0.587 1.557) 1.702 1.676 ( 0.358 0.421 1.946) 2.023 1.695 ( -1.398 0.403 2.704) 3.071 1.732 ( -1.206 1.483 -1.267) 2.293 1.749 ( -2.159 1.333 -0.283) 2.553 1.777 ( -0.861 -1.011 1.116) 1.735 1.791 ( 1.117 -0.339 3.354) 3.551 1.813 ( 0.053 -0.949 1.221) 1.547 1.911 ( -0.680 1.265 0.950) 1.721 1.928 ( -1.143 0.071 1.081) 1.575 2.029 ( 1.916 0.537 -0.867) 2.171 2.068 ( 3.508 -0.183 0.371) 3.532 2.151 ( 1.811 -0.068 -0.702) 1.943 2.164 ( 2.583 -0.852 0.254) 2.731 2.245 ( -1.453 0.799 -0.538) 1.743 2.263 ( -1.421 -0.191 -0.020) 1.434 2.503 ( -0.797 0.463 0.873) 1.269 2.528 ( -0.706 -0.397 0.462) 0.933 2.646 ( -1.390 0.956 -1.135) 2.033 2.695 ( -1.721 -1.154 -1.365) 2.481 2.713 ( -0.485 0.417 0.283) 0.699 2.727 ( -1.701 -0.041 -0.986) 1.967 3.037 ( 0.350 0.101 -0.060) 0.369 3.041 ( 0.354 -0.063 -0.259) 0.443 3.358 ( 0.566 0.060 0.783) 0.968 3.359 ( 0.407 0.057 0.694) 0.807 3.810 ( 0.510 0.110 -0.631) 0.819 3.817 ( 0.368 -0.146 0.248) 0.467 4.005 ( -2.007 0.218 0.499) 2.080 4.008 ( -2.103 -0.016 0.099) 2.106 4.016 ( -1.890 0.196 -0.033) 1.901 4.029 ( -1.912 -0.290 -0.921) 2.142 4.110 ( 0.215 0.263 0.579) 0.671 4.129 ( 0.333 -0.493 -0.061) 0.598 4.233 ( 1.282 0.086 0.151) 1.294 4.239 ( 1.185 -0.129 -0.309) 1.231 4.777 ( 0.585 -0.079 -0.205) 0.625 4.780 ( 0.636 -0.114 -0.165) 0.666 5.185 ( 0.007 0.030 0.058) 0.066 5.187 ( -0.079 0.012 -0.030) 0.086 5.847 ( -0.092 0.209 0.069) 0.239 5.856 ( -0.072 -0.181 -0.123) 0.230 6.816 ( 0.166 0.100 -0.059) 0.202 6.820 ( 0.034 -0.059 0.139) 0.154 6.898 ( 0.092 0.004 0.084) 0.125 6.899 ( 0.060 -0.032 0.071) 0.099 7.290 ( -0.442 0.251 -0.118) 0.522 7.301 ( -0.536 -0.225 -0.451) 0.736 7.436 ( -0.097 0.057 0.003) 0.113 7.440 ( -0.148 -0.072 -0.066) 0.177 11.301 ( -1.072 0.710 0.985) 1.619 11.329 ( -1.023 -0.371 -1.145) 1.580 11.399 ( -1.972 0.008 0.095) 1.975 11.408 ( -2.109 -0.222 0.130) 2.125 12.956 ( -1.258 0.171 -1.555) 2.007 12.965 ( -0.423 -0.199 -1.772) 1.833 13.266 ( 4.446 2.957 0.287) 5.347 13.411 ( 2.504 -3.117 -3.374) 5.231 13.827 ( -2.814 -0.061 1.275) 3.090 13.847 ( -4.684 -0.432 2.662) 5.405 13.907 ( -2.692 1.425 1.289) 3.308 13.990 ( -4.587 -1.953 0.026) 4.986 ======================= Grid point 80 (44/54) ======================= q-point: ( 0.43 0.25 0.40) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.575 ( 2.408 1.016 -0.507) 2.662 0.642 ( -2.927 0.122 -1.279) 3.197 0.786 ( 4.844 0.125 4.187) 6.404 0.811 ( -0.673 1.769 2.750) 3.338 0.847 ( 2.899 -2.037 0.561) 3.588 0.888 ( 1.620 -0.236 -3.527) 3.888 0.911 ( -2.032 -1.449 -0.645) 2.578 0.938 ( -0.099 -0.711 1.107) 1.319 0.968 ( 5.447 0.482 1.537) 5.680 0.999 ( 1.009 -0.275 0.607) 1.209 1.035 ( 1.825 1.118 -2.320) 3.157 1.059 ( 3.059 0.394 -2.879) 4.219 1.091 ( 1.706 2.301 -1.492) 3.230 1.116 ( 0.579 0.687 0.282) 0.942 1.168 ( -3.304 0.634 -1.682) 3.761 1.207 ( -1.576 -0.409 -0.741) 1.789 1.232 ( 0.947 -2.608 -0.377) 2.801 1.264 ( -0.472 -1.780 -1.194) 2.195 1.346 ( -0.911 2.133 0.708) 2.425 1.370 ( -1.823 1.496 -0.237) 2.371 1.447 ( 0.568 -1.134 0.597) 1.402 1.451 ( 0.543 -1.626 0.722) 1.860 1.474 ( 0.036 -1.007 -0.166) 1.021 1.488 ( -0.095 -0.595 1.586) 1.696 1.559 ( 0.119 -0.498 2.005) 2.069 1.568 ( -0.231 -0.874 -0.000) 0.904 1.592 ( 1.276 -0.424 -2.605) 2.931 1.625 ( -0.449 -1.213 -1.138) 1.723 1.644 ( -0.762 1.926 1.900) 2.811 1.680 ( 0.939 2.718 1.660) 3.320 1.704 ( -0.822 0.286 -0.692) 1.112 1.709 ( 0.121 -0.310 2.007) 2.035 1.723 ( -1.079 2.088 -0.226) 2.361 1.747 ( -0.913 0.425 1.484) 1.793 1.799 ( 0.102 -1.438 2.242) 2.665 1.822 ( 1.019 -1.267 0.171) 1.635 1.904 ( -0.083 0.675 0.466) 0.825 1.921 ( 0.405 -0.182 -0.680) 0.812 2.065 ( 1.688 0.122 0.642) 1.810 2.112 ( 0.527 -1.725 -0.501) 1.872 2.198 ( 3.117 0.835 0.188) 3.232 2.218 ( 2.252 0.169 0.076) 2.259 2.230 ( -0.199 0.198 -0.080) 0.291 2.237 ( -1.180 -0.129 -0.008) 1.187 2.497 ( 0.023 0.464 1.159) 1.249 2.517 ( -0.316 -0.384 -0.068) 0.502 2.629 ( -0.094 0.668 -0.998) 1.205 2.664 ( -1.292 -1.008 -1.582) 2.278 2.699 ( -0.881 0.305 -0.560) 1.088 2.700 ( -0.802 0.251 -0.437) 0.947 3.038 ( -0.206 0.097 -0.096) 0.247 3.041 ( -0.258 -0.053 -0.315) 0.411 3.365 ( 0.224 0.104 0.620) 0.667 3.367 ( 0.271 0.021 0.573) 0.634 3.818 ( 0.043 -0.028 -0.094) 0.107 3.819 ( 0.077 -0.028 -0.284) 0.296 3.976 ( -0.666 0.126 0.470) 0.825 3.981 ( -0.549 -0.098 0.052) 0.560 3.987 ( -0.982 0.182 0.085) 1.002 3.997 ( -1.221 -0.202 -0.674) 1.409 4.118 ( 0.511 0.227 0.778) 0.958 4.133 ( 0.113 -0.389 -0.192) 0.448 4.247 ( 0.140 0.024 0.011) 0.142 4.251 ( 0.099 -0.125 -0.435) 0.463 4.793 ( 0.763 0.066 0.074) 0.769 4.795 ( 0.593 0.032 0.009) 0.594 5.185 ( -0.037 -0.004 0.054) 0.066 5.186 ( -0.056 -0.011 -0.010) 0.058 5.846 ( 0.040 0.109 0.036) 0.122 5.852 ( -0.334 -0.132 -0.167) 0.396 6.820 ( 0.264 0.016 -0.023) 0.265 6.820 ( 0.049 0.008 0.157) 0.164 6.899 ( 0.012 0.003 -0.023) 0.026 6.899 ( -0.003 -0.008 -0.038) 0.039 7.284 ( -0.167 0.179 0.008) 0.245 7.291 ( -0.458 -0.124 -0.359) 0.595 7.435 ( -0.016 0.038 0.014) 0.043 7.437 ( -0.108 -0.026 -0.043) 0.119 11.287 ( -0.426 0.677 0.895) 1.200 11.311 ( -0.684 -0.202 -1.122) 1.330 11.371 ( -0.888 -0.213 0.434) 1.011 11.376 ( -0.810 -0.188 -0.062) 0.834 12.943 ( -0.089 0.413 -1.190) 1.263 12.959 ( -0.126 -0.228 -2.292) 2.307 13.333 ( 2.507 1.570 1.510) 3.321 13.410 ( -1.866 -1.577 -1.693) 2.973 13.782 ( -1.658 0.205 2.143) 2.717 13.797 ( -0.505 -0.311 -0.196) 0.625 13.878 ( -0.320 0.473 1.204) 1.332 13.916 ( -2.763 -1.046 -0.054) 2.955 ======================= Grid point 81 (45/54) ======================= q-point: (-0.43 0.25 0.40) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.570 ( -3.738 1.803 -0.166) 4.154 0.638 ( 3.315 -0.355 -0.488) 3.370 0.729 ( -4.374 2.134 7.404) 8.860 0.833 ( -3.877 -2.166 3.011) 5.366 0.848 ( -0.914 -1.347 0.232) 1.644 0.894 ( -2.491 0.197 -3.755) 4.511 0.901 ( 0.750 -1.473 -1.206) 2.046 0.945 ( 2.244 -1.173 0.514) 2.584 0.990 ( -2.668 1.518 1.115) 3.265 1.014 ( -1.449 -0.731 -1.691) 2.344 1.056 ( -2.873 1.034 -4.313) 5.285 1.069 ( -1.173 1.763 0.063) 2.119 1.082 ( -0.721 0.606 -4.704) 4.797 1.121 ( 0.638 2.596 -1.138) 2.906 1.159 ( -1.771 -0.742 0.676) 2.036 1.180 ( 1.239 0.061 0.941) 1.557 1.210 ( -0.852 -1.865 1.007) 2.285 1.275 ( 0.583 -1.969 -1.146) 2.351 1.318 ( -1.098 2.465 3.115) 4.121 1.359 ( 0.644 1.141 1.096) 1.709 1.410 ( -4.358 -0.292 4.167) 6.037 1.437 ( -1.610 -1.109 1.675) 2.574 1.457 ( -1.499 -2.216 2.304) 3.531 1.484 ( 0.560 -1.608 1.704) 2.409 1.525 ( -2.503 0.252 -0.134) 2.519 1.573 ( -1.746 -1.015 1.994) 2.838 1.606 ( 0.800 -0.426 -1.687) 1.915 1.620 ( 0.174 -1.130 -2.125) 2.413 1.634 ( -0.723 0.536 3.275) 3.397 1.688 ( 0.742 -0.615 1.258) 1.584 1.706 ( 0.991 1.584 0.155) 1.875 1.723 ( 1.489 2.524 -1.064) 3.118 1.740 ( 1.134 3.346 -0.576) 3.579 1.762 ( 2.282 -0.509 0.618) 2.419 1.811 ( 0.830 -1.154 0.056) 1.423 1.852 ( 1.851 -0.602 -1.873) 2.701 1.905 ( 0.264 -0.285 0.308) 0.496 1.931 ( 0.812 -0.467 -1.895) 2.114 2.091 ( 0.549 -0.892 0.916) 1.392 2.099 ( -1.308 -0.985 -1.520) 2.234 2.206 ( -1.968 0.593 -0.136) 2.060 2.218 ( -0.784 0.100 0.034) 0.791 2.247 ( 0.559 0.594 -1.611) 1.806 2.250 ( 1.683 0.423 -0.946) 1.976 2.505 ( 0.749 0.316 0.943) 1.245 2.517 ( 0.185 -0.146 -0.644) 0.685 2.640 ( 0.243 -0.130 -0.711) 0.762 2.642 ( 0.097 -0.143 -1.157) 1.170 2.690 ( 0.014 0.261 0.204) 0.331 2.698 ( 0.708 -0.038 0.006) 0.709 3.035 ( -0.032 0.057 0.244) 0.253 3.037 ( -0.125 -0.009 -0.041) 0.131 3.369 ( 0.150 0.101 0.332) 0.378 3.371 ( 0.103 0.036 0.150) 0.185 3.811 ( -0.552 0.188 0.226) 0.625 3.822 ( 0.117 -0.258 -0.297) 0.411 3.978 ( 0.542 0.091 0.276) 0.615 3.982 ( 0.792 -0.091 0.361) 0.875 3.989 ( 0.748 0.039 -0.354) 0.829 3.990 ( 1.063 -0.037 -0.202) 1.082 4.127 ( 0.257 0.052 0.504) 0.568 4.132 ( -0.272 -0.142 -0.507) 0.593 4.241 ( -0.660 -0.013 0.448) 0.798 4.245 ( -0.583 -0.187 0.165) 0.635 4.794 ( -0.647 0.179 -0.186) 0.697 4.798 ( -0.317 0.009 -0.210) 0.381 5.184 ( -0.023 0.008 0.112) 0.115 5.185 ( 0.006 -0.035 0.029) 0.046 5.846 ( -0.164 0.033 -0.061) 0.178 5.849 ( 0.249 -0.089 0.155) 0.307 6.820 ( -0.097 0.075 -0.017) 0.123 6.824 ( 0.094 -0.080 -0.154) 0.197 6.899 ( -0.006 0.011 -0.008) 0.015 6.899 ( -0.001 0.005 -0.028) 0.028 7.284 ( 0.196 0.035 0.275) 0.339 7.284 ( -0.158 0.019 -0.101) 0.189 7.436 ( -0.007 0.018 -0.021) 0.028 7.436 ( 0.077 0.008 0.038) 0.086 11.287 ( 0.370 0.566 1.106) 1.296 11.305 ( 0.248 -0.073 -0.837) 0.876 11.370 ( 0.945 -0.002 0.225) 0.972 11.382 ( 1.321 -0.394 -0.428) 1.444 12.945 ( 0.246 0.342 -0.856) 0.954 12.953 ( -0.251 -0.018 -2.357) 2.371 13.352 ( -3.831 0.189 -0.258) 3.844 13.362 ( 0.183 -0.239 2.824) 2.840 13.781 ( 1.337 0.775 1.229) 1.974 13.817 ( 2.518 -0.550 -1.122) 2.811 13.891 ( 0.338 -0.354 0.268) 0.558 13.900 ( 2.360 -0.656 1.323) 2.784 ======================= Grid point 82 (46/54) ======================= q-point: (-0.29 0.25 0.40) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.508 ( -2.602 4.316 2.176) 5.490 0.661 ( -0.940 1.437 3.671) 4.052 0.694 ( -0.998 1.006 6.317) 6.474 0.737 ( -7.041 -0.242 -1.510) 7.205 0.778 ( -6.306 1.761 -3.273) 7.319 0.805 ( -5.196 -0.856 -0.748) 5.319 0.871 ( -1.862 -2.081 0.181) 2.799 0.909 ( -5.027 -1.398 0.559) 5.247 0.927 ( -7.421 -0.420 0.797) 7.476 0.974 ( -2.991 0.093 1.223) 3.233 0.994 ( -2.853 0.839 -1.975) 3.570 1.020 ( -3.740 0.509 -1.495) 4.060 1.058 ( -0.628 -0.674 -1.230) 1.537 1.089 ( 0.272 -1.154 -1.216) 1.698 1.156 ( 1.156 0.613 1.751) 2.186 1.187 ( -0.496 1.500 1.182) 1.973 1.214 ( 0.425 1.471 1.540) 2.172 1.276 ( -0.233 -1.480 0.298) 1.527 1.334 ( -0.014 0.318 1.283) 1.322 1.337 ( -0.870 -0.186 2.257) 2.426 1.381 ( -0.195 -0.174 1.745) 1.765 1.415 ( 0.663 -0.177 2.514) 2.606 1.448 ( -0.823 0.088 1.036) 1.326 1.490 ( 1.542 -0.297 2.973) 3.362 1.500 ( -0.909 -3.722 1.083) 3.982 1.535 ( -1.285 -3.044 2.262) 4.004 1.614 ( -0.265 0.241 1.112) 1.168 1.625 ( 0.362 0.201 -1.114) 1.188 1.643 ( 1.142 0.165 -0.258) 1.182 1.698 ( 0.368 -1.795 1.241) 2.213 1.707 ( -0.025 2.761 -0.620) 2.829 1.754 ( 2.338 1.450 -1.901) 3.344 1.772 ( 1.519 1.015 -1.441) 2.326 1.801 ( -0.086 0.452 0.554) 0.720 1.806 ( -0.147 -0.403 -1.098) 1.178 1.870 ( -0.395 -1.046 -2.524) 2.760 1.922 ( 1.653 0.925 -0.430) 1.943 1.960 ( 2.048 0.692 -2.399) 3.229 2.051 ( -2.919 -0.790 -2.244) 3.765 2.088 ( -1.727 -1.420 -0.761) 2.362 2.159 ( -2.363 1.058 -1.308) 2.901 2.188 ( -2.337 -0.542 -1.607) 2.887 2.253 ( 0.783 1.410 -1.284) 2.062 2.275 ( 1.378 -0.021 -1.140) 1.788 2.521 ( 0.439 0.227 -0.776) 0.920 2.526 ( 1.182 0.036 0.540) 1.300 2.638 ( 0.817 0.653 -0.813) 1.325 2.671 ( 1.734 -0.730 0.831) 2.057 2.705 ( 1.346 0.256 1.093) 1.753 2.716 ( 0.924 -0.225 0.041) 0.952 3.033 ( -0.365 0.029 0.470) 0.596 3.034 ( -0.290 -0.005 0.246) 0.380 3.368 ( -0.347 0.086 -0.105) 0.373 3.369 ( -0.304 0.042 -0.212) 0.373 3.798 ( -0.752 0.429 0.491) 0.995 3.822 ( -0.172 -0.514 -0.230) 0.589 4.004 ( 2.161 0.089 0.404) 2.200 4.009 ( 1.899 -0.165 0.352) 1.938 4.017 ( 1.882 0.162 0.146) 1.895 4.020 ( 1.843 -0.016 -0.733) 1.983 4.123 ( -0.445 0.086 -0.679) 0.816 4.128 ( -0.123 -0.123 0.107) 0.204 4.225 ( -1.068 -0.087 0.857) 1.372 4.230 ( -1.067 -0.274 0.555) 1.233 4.775 ( -0.982 0.184 -0.064) 1.001 4.783 ( -0.948 -0.071 -0.419) 1.038 5.184 ( 0.015 0.040 0.143) 0.149 5.186 ( 0.039 -0.013 0.086) 0.096 5.846 ( 0.143 0.114 0.060) 0.193 5.854 ( 0.116 -0.184 0.196) 0.293 6.817 ( -0.226 0.137 -0.141) 0.299 6.823 ( -0.101 -0.150 -0.223) 0.287 6.899 ( -0.010 0.007 0.003) 0.013 6.899 ( 0.028 0.000 0.007) 0.028 7.285 ( 0.257 0.137 0.282) 0.406 7.291 ( 0.419 -0.087 0.525) 0.677 7.436 ( 0.087 0.041 -0.000) 0.096 7.438 ( 0.122 -0.016 0.065) 0.139 11.302 ( 0.963 0.516 1.360) 1.745 11.319 ( 1.149 -0.098 -0.693) 1.345 11.402 ( 2.019 0.155 -0.134) 2.030 11.416 ( 2.017 -0.352 -0.594) 2.132 12.950 ( 0.377 0.177 -1.380) 1.441 12.952 ( 0.652 0.156 -0.551) 0.868 13.264 ( -5.252 1.538 0.358) 5.484 13.340 ( -2.938 -1.621 3.538) 4.876 13.830 ( 3.337 1.300 0.821) 3.674 13.880 ( 3.448 0.044 -0.880) 3.559 13.927 ( 3.713 -0.689 -0.293) 3.788 13.973 ( 4.735 -2.113 1.865) 5.510 ======================= Grid point 83 (47/54) ======================= q-point: (-0.14 0.25 0.40) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.479 ( -0.942 5.031 5.884) 7.798 0.581 ( -8.694 2.406 2.044) 9.249 0.599 ( -6.184 1.315 0.328) 6.331 0.632 ( -4.350 -2.097 -0.295) 4.838 0.672 ( -4.848 2.957 -0.466) 5.698 0.714 ( -3.519 0.340 -2.955) 4.608 0.762 ( -6.635 -1.625 3.015) 7.467 0.839 ( -1.141 0.728 -1.173) 1.792 0.848 ( -0.036 -1.516 2.634) 3.039 0.877 ( -4.725 2.455 1.387) 5.503 0.952 ( -3.799 -0.464 -0.683) 3.888 0.982 ( -0.386 -0.026 2.500) 2.530 1.034 ( -0.735 1.930 0.007) 2.066 1.097 ( 0.304 -1.083 -1.186) 1.635 1.199 ( 1.116 1.444 1.141) 2.152 1.205 ( 2.176 -0.113 2.431) 3.265 1.232 ( 2.429 -1.091 2.257) 3.491 1.276 ( 0.748 -3.476 1.793) 3.982 1.314 ( -0.576 0.038 0.400) 0.702 1.352 ( -0.727 -0.834 1.735) 2.058 1.379 ( 1.219 1.311 -0.649) 1.905 1.421 ( -1.579 -0.529 0.291) 1.691 1.452 ( 1.647 -1.628 2.241) 3.223 1.480 ( -0.947 -4.794 0.754) 4.944 1.524 ( 0.913 0.186 1.181) 1.504 1.546 ( 1.985 -0.808 1.698) 2.735 1.605 ( -0.288 -0.221 0.602) 0.702 1.614 ( -0.678 -0.475 -0.215) 0.856 1.665 ( 0.442 2.250 -0.839) 2.442 1.709 ( 0.303 -0.761 -0.579) 1.003 1.728 ( 0.950 0.922 -1.212) 1.795 1.754 ( -1.872 0.695 1.147) 2.303 1.792 ( 2.057 0.585 -0.509) 2.198 1.808 ( 0.801 -0.322 -1.248) 1.518 1.814 ( 0.364 -0.087 -2.529) 2.556 1.837 ( -2.166 -1.551 -2.583) 3.710 1.939 ( -0.847 0.786 -0.492) 1.256 1.963 ( -1.677 0.156 -2.003) 2.617 2.013 ( -1.133 1.640 -1.847) 2.718 2.027 ( -2.352 0.639 -2.292) 3.345 2.125 ( -1.307 0.868 -1.219) 1.987 2.154 ( -0.672 -1.999 -1.418) 2.541 2.272 ( 0.979 1.724 -0.545) 2.056 2.302 ( 1.199 -0.033 -1.809) 2.170 2.534 ( 0.896 -0.035 -0.426) 0.993 2.545 ( 0.544 -0.284 0.105) 0.623 2.665 ( 1.744 1.054 0.310) 2.061 2.706 ( 1.889 -0.600 1.053) 2.244 2.724 ( 0.024 0.151 -0.039) 0.158 2.739 ( 1.589 -0.076 1.236) 2.015 3.023 ( -0.606 0.027 0.579) 0.839 3.026 ( -0.401 -0.135 0.197) 0.466 3.355 ( -0.848 0.090 -0.366) 0.928 3.359 ( -0.711 -0.042 -0.364) 0.800 3.786 ( -0.455 0.527 0.767) 1.035 3.814 ( -0.565 -0.640 -0.429) 0.955 4.041 ( 1.198 0.035 -0.029) 1.199 4.047 ( 1.249 0.029 -0.151) 1.258 4.052 ( 2.086 0.066 0.359) 2.117 4.058 ( 1.902 -0.092 -0.107) 1.908 4.118 ( 0.003 0.135 -0.457) 0.477 4.125 ( -0.187 -0.128 -0.180) 0.290 4.203 ( -1.106 -0.157 0.592) 1.264 4.208 ( -1.072 -0.169 0.452) 1.176 4.766 ( -0.043 -0.220 0.290) 0.367 4.774 ( 0.172 -0.257 0.063) 0.316 5.185 ( 0.010 0.091 0.142) 0.169 5.187 ( 0.014 0.042 0.065) 0.079 5.850 ( 0.107 0.046 0.033) 0.121 5.853 ( -0.156 -0.021 0.104) 0.188 6.814 ( -0.042 0.146 -0.024) 0.154 6.821 ( -0.156 -0.149 -0.154) 0.265 6.898 ( -0.069 0.012 -0.021) 0.073 6.899 ( -0.051 -0.023 -0.054) 0.078 7.295 ( 0.663 0.074 0.436) 0.797 7.299 ( 0.354 -0.091 0.595) 0.698 7.439 ( 0.138 0.019 0.020) 0.140 7.440 ( 0.080 -0.014 0.057) 0.099 11.322 ( 0.798 0.554 1.468) 1.760 11.341 ( 1.094 -0.190 -0.700) 1.312 11.437 ( 1.499 0.236 -0.234) 1.536 11.449 ( 1.215 -0.143 -0.666) 1.393 12.974 ( 2.110 0.305 -0.092) 2.134 12.986 ( 3.777 -0.080 0.340) 3.793 13.159 ( -5.398 2.130 0.601) 5.834 13.257 ( -5.822 -1.995 2.486) 6.637 13.895 ( 2.858 1.761 1.274) 3.591 13.930 ( 1.872 1.564 -0.304) 2.459 14.019 ( 4.949 -2.269 -0.399) 5.459 14.062 ( 3.568 -4.095 1.417) 5.613 ======================= Grid point 84 (48/54) ======================= q-point: ( 0.00 -0.50 0.40) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.507 ( -2.603 -1.149 4.514) 5.336 0.507 ( -2.603 1.149 4.514) 5.336 0.555 ( 0.834 -1.668 4.479) 4.852 0.555 ( 0.834 1.668 4.479) 4.852 0.643 ( 1.401 -4.183 -3.609) 5.699 0.643 ( 1.401 4.183 -3.609) 5.699 0.771 ( 0.205 -2.860 1.210) 3.112 0.771 ( 0.205 2.860 1.210) 3.112 0.843 ( -1.687 -3.706 -5.006) 6.453 0.843 ( -1.687 3.706 -5.006) 6.453 1.003 ( 0.557 -2.147 4.536) 5.049 1.003 ( 0.557 2.147 4.536) 5.049 1.049 ( 2.102 -4.983 -1.107) 5.520 1.049 ( 2.102 4.983 -1.107) 5.520 1.230 ( -0.103 -1.930 1.999) 2.780 1.230 ( -0.103 1.930 1.999) 2.780 1.255 ( 1.212 -1.800 -0.291) 2.190 1.255 ( 1.212 1.800 -0.291) 2.190 1.344 ( 1.261 -2.379 1.912) 3.302 1.344 ( 1.261 2.379 1.912) 3.302 1.359 ( -1.398 -1.794 1.171) 2.558 1.359 ( -1.398 1.794 1.171) 2.558 1.456 ( 0.958 -0.561 -0.240) 1.135 1.456 ( 0.958 0.561 -0.240) 1.135 1.571 ( 1.027 -1.337 1.590) 2.318 1.571 ( 1.027 1.337 1.590) 2.318 1.599 ( 0.197 -1.433 0.012) 1.447 1.599 ( 0.197 1.433 0.012) 1.447 1.668 ( -1.972 -0.792 -3.073) 3.737 1.668 ( -1.972 0.792 -3.073) 3.737 1.729 ( -1.607 -0.704 0.362) 1.791 1.729 ( -1.607 0.704 0.362) 1.791 1.782 ( -0.458 -0.800 -0.588) 1.094 1.782 ( -0.458 0.800 -0.588) 1.094 1.863 ( 3.163 -0.469 1.231) 3.427 1.863 ( 3.163 0.469 1.231) 3.427 1.911 ( -3.064 -0.860 -1.607) 3.565 1.911 ( -3.064 0.860 -1.607) 3.565 2.013 ( -0.397 -0.609 -1.784) 1.926 2.013 ( -0.397 0.609 -1.784) 1.926 2.128 ( -0.093 -0.437 -1.115) 1.202 2.128 ( -0.093 0.437 -1.115) 1.202 2.307 ( -0.010 -0.657 -0.698) 0.959 2.307 ( -0.010 0.657 -0.698) 0.959 2.539 ( -0.244 -0.116 -0.170) 0.319 2.539 ( -0.244 0.116 -0.170) 0.319 2.719 ( 0.996 -1.135 0.724) 1.675 2.719 ( 0.996 1.135 0.724) 1.675 2.735 ( -0.523 -1.160 -0.189) 1.286 2.735 ( -0.523 1.160 -0.189) 1.286 3.019 ( 0.111 -0.169 0.263) 0.331 3.019 ( 0.111 0.169 0.263) 0.331 3.346 ( -0.243 -0.062 -0.032) 0.253 3.346 ( -0.243 0.062 -0.032) 0.253 3.794 ( 0.075 -0.501 0.100) 0.516 3.794 ( 0.075 0.501 0.100) 0.516 4.057 ( 0.006 -0.229 -0.241) 0.332 4.057 ( 0.006 0.229 -0.241) 0.332 4.075 ( 0.075 -0.111 0.188) 0.231 4.075 ( 0.075 0.111 0.188) 0.231 4.119 ( -0.151 -0.015 -0.251) 0.293 4.119 ( -0.151 0.015 -0.251) 0.293 4.195 ( 0.135 -0.108 0.384) 0.421 4.195 ( 0.135 0.108 0.384) 0.421 4.769 ( 0.169 -0.332 -0.017) 0.373 4.769 ( 0.169 0.332 -0.017) 0.373 5.187 ( 0.010 -0.086 0.073) 0.113 5.187 ( 0.010 0.086 0.073) 0.113 5.851 ( 0.022 -0.126 0.045) 0.136 5.851 ( 0.022 0.126 0.045) 0.136 6.816 ( 0.005 -0.066 -0.005) 0.066 6.816 ( 0.005 0.066 -0.005) 0.066 6.897 ( -0.071 -0.028 0.003) 0.076 6.897 ( -0.071 0.028 0.003) 0.076 7.304 ( 0.206 -0.129 0.242) 0.343 7.304 ( 0.206 0.129 0.242) 0.343 7.441 ( 0.018 -0.045 0.000) 0.048 7.441 ( 0.018 0.045 0.000) 0.048 11.344 ( 0.045 -0.717 0.521) 0.888 11.344 ( 0.045 0.717 0.521) 0.888 11.457 ( -0.069 -0.120 -0.691) 0.705 11.457 ( -0.069 0.120 -0.691) 0.705 13.043 ( 0.452 -0.388 -0.123) 0.608 13.043 ( 0.452 0.388 -0.123) 0.608 13.135 ( 0.972 -0.242 -0.029) 1.002 13.135 ( 0.972 0.242 -0.029) 1.002 13.966 ( -1.060 -2.728 2.562) 3.889 13.966 ( -1.060 2.728 2.562) 3.889 14.030 ( 0.456 -2.361 0.017) 2.405 14.030 ( 0.456 2.361 0.017) 2.405 ======================= Grid point 86 (49/54) ======================= q-point: ( 0.14 -0.50 0.40) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.545 ( 5.427 -1.463 3.464) 6.602 0.545 ( 5.427 1.463 3.464) 6.602 0.621 ( 4.686 -2.810 3.643) 6.567 0.621 ( 4.686 2.810 3.643) 6.567 0.706 ( 2.023 -0.596 -2.981) 3.652 0.706 ( 2.023 0.596 -2.981) 3.652 0.767 ( 3.779 -1.857 1.486) 4.465 0.767 ( 3.779 1.857 1.486) 4.465 0.883 ( 4.201 -1.801 -1.743) 4.892 0.883 ( 4.201 1.801 -1.743) 4.892 1.021 ( 1.381 -2.307 0.546) 2.743 1.021 ( 1.381 2.307 0.546) 2.743 1.081 ( 0.394 -2.317 -2.576) 3.487 1.081 ( 0.394 2.317 -2.576) 3.487 1.208 ( -1.399 -1.792 0.594) 2.350 1.208 ( -1.399 1.792 0.594) 2.350 1.260 ( -0.543 -2.201 -0.626) 2.352 1.260 ( -0.543 2.201 -0.626) 2.352 1.362 ( 1.575 -2.807 1.008) 3.373 1.362 ( 1.575 2.807 1.008) 3.373 1.383 ( 1.747 -1.678 0.951) 2.602 1.383 ( 1.747 1.678 0.951) 2.602 1.456 ( -0.577 -0.367 -0.600) 0.909 1.456 ( -0.577 0.367 -0.600) 0.909 1.575 ( -0.352 -1.168 -0.583) 1.352 1.575 ( -0.352 1.168 -0.583) 1.352 1.596 ( -0.593 -2.348 -0.473) 2.467 1.596 ( -0.593 2.348 -0.473) 2.467 1.648 ( 0.560 -0.719 1.073) 1.407 1.648 ( 0.560 0.719 1.073) 1.407 1.728 ( 0.508 -1.174 2.849) 3.124 1.728 ( 0.508 1.174 2.849) 3.124 1.781 ( 0.459 -1.133 0.180) 1.236 1.781 ( 0.459 1.133 0.180) 1.236 1.831 ( -4.100 -0.384 -2.481) 4.808 1.831 ( -4.100 0.384 -2.481) 4.808 1.917 ( 1.522 -0.319 2.188) 2.684 1.917 ( 1.522 0.319 2.188) 2.684 2.021 ( 1.210 -0.290 -0.980) 1.584 2.021 ( 1.210 0.290 -0.980) 1.584 2.127 ( 0.325 -0.305 -0.981) 1.078 2.127 ( 0.325 0.305 -0.981) 1.078 2.290 ( -1.540 -0.146 -0.565) 1.647 2.290 ( -1.540 0.146 -0.565) 1.647 2.530 ( -0.703 -0.625 0.306) 0.989 2.530 ( -0.703 0.625 0.306) 0.989 2.703 ( -1.763 -1.581 -0.608) 2.445 2.703 ( -1.763 1.581 -0.608) 2.445 2.735 ( -0.182 -1.139 0.176) 1.167 2.735 ( -0.182 1.139 0.176) 1.167 3.028 ( 0.711 -0.138 0.033) 0.725 3.028 ( 0.711 0.138 0.033) 0.725 3.349 ( 0.446 -0.125 0.432) 0.633 3.349 ( 0.446 0.125 0.432) 0.633 3.802 ( 0.651 -0.102 -0.072) 0.663 3.802 ( 0.651 0.102 -0.072) 0.663 4.045 ( -1.347 -0.276 -0.050) 1.376 4.045 ( -1.347 0.276 -0.050) 1.376 4.058 ( -1.693 -0.275 -0.110) 1.719 4.058 ( -1.693 0.275 -0.110) 1.719 4.116 ( -0.108 -0.359 0.046) 0.378 4.116 ( -0.108 0.359 0.046) 0.378 4.209 ( 1.254 -0.176 0.126) 1.272 4.209 ( 1.254 0.176 0.126) 1.272 4.770 ( 0.111 -0.071 -0.294) 0.322 4.770 ( 0.111 0.071 -0.294) 0.322 5.187 ( -0.009 -0.125 0.052) 0.136 5.187 ( -0.009 0.125 0.052) 0.136 5.852 ( 0.036 -0.211 0.015) 0.214 5.852 ( 0.036 0.211 0.015) 0.214 6.817 ( 0.026 -0.103 -0.022) 0.108 6.817 ( 0.026 0.103 -0.022) 0.108 6.897 ( 0.035 -0.027 0.116) 0.125 6.897 ( 0.035 0.027 0.116) 0.125 7.304 ( -0.277 -0.319 -0.125) 0.441 7.304 ( -0.277 0.319 -0.125) 0.441 7.440 ( -0.086 -0.093 -0.022) 0.128 7.440 ( -0.086 0.093 -0.022) 0.128 11.336 ( -0.832 -0.810 0.359) 1.216 11.336 ( -0.832 0.810 0.359) 1.216 11.440 ( -1.569 -0.241 -0.423) 1.643 11.440 ( -1.569 0.241 -0.423) 1.643 12.994 ( -2.703 -0.482 -1.151) 2.977 12.994 ( -2.703 0.482 -1.151) 2.977 13.239 ( 6.548 -4.137 -1.431) 7.877 13.239 ( 6.548 4.137 -1.431) 7.877 13.912 ( -4.235 -2.140 3.234) 5.742 13.912 ( -4.235 2.140 3.234) 5.742 14.008 ( -2.557 -3.287 -0.137) 4.167 14.008 ( -2.557 3.287 -0.137) 4.167 ======================= Grid point 88 (50/54) ======================= q-point: ( 0.29 -0.50 0.40) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.622 ( 0.132 -4.023 -0.334) 4.039 0.622 ( 0.132 4.023 -0.334) 4.039 0.718 ( 6.555 -2.554 1.637) 7.223 0.718 ( 6.555 2.554 1.637) 7.223 0.763 ( 5.219 -3.538 3.371) 7.150 0.763 ( 5.219 3.538 3.371) 7.150 0.900 ( 6.072 -1.007 1.755) 6.400 0.900 ( 6.072 1.007 1.755) 6.400 0.953 ( 3.214 -1.621 -1.665) 3.966 0.953 ( 3.214 1.621 -1.665) 3.966 1.013 ( -2.588 -1.099 -3.095) 4.181 1.013 ( -2.588 1.099 -3.095) 4.181 1.084 ( 1.602 -0.367 -2.799) 3.246 1.084 ( 1.602 0.367 -2.799) 3.246 1.194 ( -0.149 -1.643 0.521) 1.730 1.194 ( -0.149 1.643 0.521) 1.730 1.259 ( -0.233 -2.559 -1.030) 2.769 1.259 ( -0.233 2.559 -1.030) 2.769 1.376 ( 0.504 -2.446 -0.087) 2.499 1.376 ( 0.504 2.446 -0.087) 2.499 1.418 ( 1.255 -1.647 -1.229) 2.408 1.418 ( 1.255 1.647 -1.229) 2.408 1.457 ( 0.980 -1.006 1.263) 1.889 1.457 ( 0.980 1.006 1.263) 1.889 1.567 ( -0.387 -1.980 1.151) 2.323 1.567 ( -0.387 1.980 1.151) 2.323 1.587 ( -0.229 -1.097 -3.215) 3.405 1.587 ( -0.229 1.097 -3.215) 3.405 1.669 ( 1.022 -0.566 2.382) 2.654 1.669 ( 1.022 0.566 2.382) 2.654 1.727 ( -0.695 -1.992 3.180) 3.816 1.727 ( -0.695 1.992 3.180) 3.816 1.764 ( -1.768 -0.747 -1.527) 2.453 1.764 ( -1.768 0.747 -1.527) 2.453 1.799 ( 0.046 -0.484 1.881) 1.943 1.799 ( 0.046 0.484 1.881) 1.943 1.924 ( -0.529 -0.405 1.534) 1.672 1.924 ( -0.529 0.405 1.534) 1.672 2.051 ( 1.726 -1.449 -1.037) 2.480 2.051 ( 1.726 1.449 -1.037) 2.480 2.153 ( 2.657 -0.384 0.060) 2.686 2.153 ( 2.657 0.384 0.060) 2.686 2.257 ( -1.636 -0.456 -0.204) 1.711 2.257 ( -1.636 0.456 -0.204) 1.711 2.516 ( -0.689 -0.777 0.586) 1.193 2.516 ( -0.689 0.777 0.586) 1.193 2.670 ( -1.588 -1.463 -0.964) 2.365 2.670 ( -1.588 1.463 -0.964) 2.365 2.722 ( -0.995 -0.432 -0.519) 1.202 2.722 ( -0.995 0.432 -0.519) 1.202 3.040 ( 0.361 -0.117 -0.175) 0.418 3.040 ( 0.361 0.117 -0.175) 0.418 3.359 ( 0.477 -0.040 0.729) 0.872 3.359 ( 0.477 0.040 0.729) 0.872 3.814 ( 0.437 -0.205 -0.227) 0.533 3.814 ( 0.437 0.205 -0.227) 0.533 4.007 ( -2.157 -0.082 0.231) 2.170 4.007 ( -2.157 0.082 0.231) 2.170 4.022 ( -1.832 -0.432 -0.429) 1.930 4.022 ( -1.832 0.432 -0.429) 1.930 4.118 ( 0.286 -0.581 0.335) 0.729 4.118 ( 0.286 0.581 0.335) 0.729 4.236 ( 1.217 -0.206 -0.181) 1.248 4.236 ( 1.217 0.206 -0.181) 1.248 4.778 ( 0.747 -0.116 -0.126) 0.766 4.778 ( 0.747 0.116 -0.126) 0.766 5.187 ( -0.058 -0.085 0.020) 0.105 5.187 ( -0.058 0.085 0.020) 0.105 5.852 ( -0.102 -0.282 -0.046) 0.303 5.852 ( -0.102 0.282 -0.046) 0.303 6.818 ( 0.100 -0.114 0.036) 0.156 6.818 ( 0.100 0.114 0.036) 0.156 6.898 ( 0.079 -0.025 0.084) 0.118 6.898 ( 0.079 0.025 0.084) 0.118 7.296 ( -0.470 -0.335 -0.270) 0.637 7.296 ( -0.470 0.335 -0.270) 0.637 7.438 ( -0.114 -0.090 -0.022) 0.146 7.438 ( -0.114 0.090 -0.022) 0.146 11.317 ( -1.028 -0.852 0.141) 1.343 11.317 ( -1.028 0.852 0.141) 1.343 11.402 ( -2.091 -0.304 -0.090) 2.115 11.402 ( -2.091 0.304 -0.090) 2.115 12.960 ( -0.795 -0.278 -1.543) 1.758 12.960 ( -0.795 0.278 -1.543) 1.758 13.337 ( 3.529 -4.306 -1.445) 5.751 13.337 ( 3.529 4.306 -1.445) 5.751 13.833 ( -3.679 -0.730 2.604) 4.566 13.833 ( -3.679 0.730 2.604) 4.566 13.946 ( -3.464 -2.499 -0.042) 4.272 13.946 ( -3.464 2.499 -0.042) 4.272 ======================= Grid point 90 (51/54) ======================= q-point: ( 0.43 -0.50 0.40) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.612 ( -0.440 -2.586 -0.051) 2.623 0.612 ( -0.440 2.586 -0.051) 2.623 0.807 ( 2.523 -1.914 2.299) 3.913 0.807 ( 2.523 1.914 2.299) 3.913 0.858 ( 0.753 -2.568 1.588) 3.111 0.858 ( 0.753 2.568 1.588) 3.111 0.915 ( -1.604 -1.582 -2.735) 3.543 0.915 ( -1.604 1.582 -2.735) 3.543 0.984 ( 3.811 -1.028 1.440) 4.202 0.984 ( 3.811 1.028 1.440) 4.202 1.053 ( 3.271 -0.764 -2.785) 4.364 1.053 ( 3.271 0.764 -2.785) 4.364 1.127 ( 2.343 -0.848 -0.537) 2.548 1.127 ( 2.343 0.848 -0.537) 2.548 1.185 ( -1.186 -1.833 0.027) 2.183 1.185 ( -1.186 1.833 0.027) 2.183 1.224 ( -2.486 -2.126 -2.198) 3.941 1.224 ( -2.486 2.126 -2.198) 3.941 1.378 ( -0.843 -0.950 0.642) 1.423 1.378 ( -0.843 0.950 0.642) 1.423 1.433 ( 0.262 -0.266 0.716) 0.808 1.433 ( 0.262 0.266 0.716) 0.808 1.470 ( -0.636 -1.014 0.022) 1.197 1.470 ( -0.636 1.014 0.022) 1.197 1.559 ( -0.131 -0.229 1.268) 1.295 1.559 ( -0.131 0.229 1.268) 1.295 1.600 ( 1.619 -1.155 -2.349) 3.078 1.600 ( 1.619 1.155 -2.349) 3.078 1.679 ( -0.739 -1.710 2.380) 3.023 1.679 ( -0.739 1.710 2.380) 3.023 1.716 ( -0.554 -0.739 0.641) 1.125 1.716 ( -0.554 0.739 0.641) 1.125 1.749 ( 0.287 -1.428 1.827) 2.337 1.749 ( 0.287 1.428 1.827) 2.337 1.794 ( 0.395 -1.316 0.533) 1.474 1.794 ( 0.395 1.316 0.533) 1.474 1.914 ( -0.532 -0.509 -0.230) 0.771 1.914 ( -0.532 0.509 -0.230) 0.771 2.079 ( 1.141 -1.413 -0.533) 1.893 2.079 ( 1.141 1.413 -0.533) 1.893 2.214 ( 2.875 -0.627 0.552) 2.994 2.214 ( 2.875 0.627 0.552) 2.994 2.234 ( -0.701 -0.216 -0.029) 0.734 2.234 ( -0.701 0.216 -0.029) 0.734 2.508 ( -0.158 -0.605 0.496) 0.798 2.508 ( -0.158 0.605 0.496) 0.798 2.645 ( -0.751 -0.995 -1.140) 1.689 2.645 ( -0.751 0.995 -1.140) 1.689 2.702 ( -0.838 -0.055 -0.686) 1.084 2.702 ( -0.838 0.055 -0.686) 1.084 3.040 ( -0.231 -0.105 -0.203) 0.325 3.040 ( -0.231 0.105 -0.203) 0.325 3.366 ( 0.252 -0.061 0.612) 0.664 3.366 ( 0.252 0.061 0.612) 0.664 3.818 ( 0.057 -0.064 -0.210) 0.227 3.818 ( 0.057 0.064 -0.210) 0.227 3.979 ( -0.643 -0.145 0.257) 0.707 3.979 ( -0.643 0.145 0.257) 0.707 3.992 ( -1.089 -0.275 -0.298) 1.162 3.992 ( -1.089 0.275 -0.298) 1.162 4.125 ( 0.335 -0.453 0.344) 0.660 4.125 ( 0.335 0.453 0.344) 0.660 4.248 ( 0.104 -0.133 -0.286) 0.331 4.248 ( 0.104 0.133 -0.286) 0.331 4.794 ( 0.726 -0.077 0.086) 0.735 4.794 ( 0.726 0.077 0.086) 0.735 5.185 ( -0.059 -0.034 0.023) 0.072 5.185 ( -0.059 0.034 0.023) 0.072 5.849 ( -0.158 -0.172 -0.079) 0.247 5.849 ( -0.158 0.172 -0.079) 0.247 6.820 ( 0.147 -0.008 0.065) 0.161 6.820 ( 0.147 0.008 0.065) 0.161 6.899 ( 0.014 -0.008 -0.024) 0.029 6.899 ( 0.014 0.008 -0.024) 0.029 7.287 ( -0.311 -0.213 -0.177) 0.416 7.287 ( -0.311 0.213 -0.177) 0.416 7.436 ( -0.056 -0.046 -0.011) 0.073 7.436 ( -0.056 0.046 -0.011) 0.073 11.302 ( -0.521 -0.752 0.089) 0.919 11.302 ( -0.521 0.752 0.089) 0.919 11.371 ( -0.888 -0.232 -0.009) 0.917 11.371 ( -0.888 0.232 -0.009) 0.917 12.952 ( -0.048 -0.478 -1.617) 1.687 12.952 ( -0.048 0.478 -1.617) 1.687 13.371 ( 0.346 -2.280 -0.170) 2.312 13.371 ( 0.346 2.280 -0.170) 2.312 13.789 ( -0.962 -0.478 1.305) 1.690 13.789 ( -0.962 0.478 1.305) 1.690 13.894 ( -1.651 -1.147 0.233) 2.024 13.894 ( -1.651 1.147 0.233) 2.024 ======================= Grid point 92 (52/54) ======================= q-point: (-0.43 -0.50 0.40) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.612 ( 0.256 -2.290 0.011) 2.304 0.612 ( 0.256 2.290 0.011) 2.304 0.779 ( -3.641 -2.952 6.247) 7.810 0.779 ( -3.641 2.952 6.247) 7.810 0.861 ( -0.533 -2.059 -1.401) 2.547 0.861 ( -0.533 2.059 -1.401) 2.547 0.915 ( 0.468 -1.645 -1.937) 2.583 0.915 ( 0.468 1.645 -1.937) 2.583 1.008 ( -2.575 -0.337 -0.240) 2.608 1.008 ( -2.575 0.337 -0.240) 2.608 1.074 ( -1.749 -0.741 -4.419) 4.810 1.074 ( -1.749 0.741 -4.419) 4.810 1.117 ( -3.397 -2.463 -0.526) 4.229 1.117 ( -3.397 2.463 -0.526) 4.229 1.168 ( 1.220 -1.192 1.610) 2.346 1.168 ( 1.220 1.192 1.610) 2.346 1.226 ( 2.041 -2.949 -1.657) 3.951 1.226 ( 2.041 2.949 -1.657) 3.951 1.362 ( -0.433 -1.749 2.589) 3.155 1.362 ( -0.433 1.749 2.589) 3.155 1.401 ( -3.167 -0.651 2.599) 4.148 1.401 ( -3.167 0.651 2.599) 4.148 1.459 ( 0.151 -1.273 1.684) 2.117 1.459 ( 0.151 1.273 1.684) 2.117 1.544 ( -3.302 -1.579 0.804) 3.748 1.544 ( -3.302 1.579 0.804) 3.748 1.604 ( 0.454 -0.440 -0.896) 1.097 1.604 ( 0.454 0.440 -0.896) 1.097 1.661 ( -0.454 -1.839 2.561) 3.186 1.661 ( -0.454 1.839 2.561) 3.186 1.738 ( 1.929 -1.664 -0.450) 2.587 1.738 ( 1.929 1.664 -0.450) 2.587 1.765 ( 0.734 -1.338 0.337) 1.563 1.765 ( 0.734 1.338 0.337) 1.563 1.824 ( 2.082 -2.105 -1.762) 3.446 1.824 ( 2.082 2.105 -1.762) 3.446 1.913 ( 0.961 -1.141 -0.351) 1.532 1.913 ( 0.961 1.141 -0.351) 1.532 2.084 ( -0.748 -0.328 -0.779) 1.129 2.084 ( -0.748 0.328 -0.779) 1.129 2.216 ( -1.112 -0.346 0.282) 1.199 2.216 ( -1.112 0.346 0.282) 1.199 2.255 ( 1.098 -0.101 -1.500) 1.862 2.255 ( 1.098 0.101 -1.500) 1.862 2.512 ( 0.547 -0.339 0.093) 0.650 2.512 ( 0.547 0.339 0.093) 0.650 2.639 ( 0.190 -0.080 -0.823) 0.849 2.639 ( 0.190 0.080 -0.823) 0.849 2.695 ( 0.257 -0.221 0.035) 0.341 2.695 ( 0.257 0.221 0.035) 0.341 3.036 ( -0.078 -0.046 0.101) 0.136 3.036 ( -0.078 0.046 0.101) 0.136 3.371 ( 0.130 -0.052 0.252) 0.288 3.371 ( 0.130 0.052 0.252) 0.288 3.816 ( -0.223 -0.351 -0.046) 0.419 3.816 ( -0.223 0.351 -0.046) 0.419 3.980 ( 0.606 -0.128 0.195) 0.649 3.980 ( 0.606 0.128 0.195) 0.649 3.990 ( 0.987 -0.052 -0.163) 1.002 3.990 ( 0.987 0.052 -0.163) 1.002 4.129 ( 0.010 -0.143 0.016) 0.144 4.129 ( 0.010 0.143 0.016) 0.144 4.242 ( -0.665 -0.133 0.274) 0.732 4.242 ( -0.665 0.133 0.274) 0.732 4.797 ( -0.473 -0.131 -0.195) 0.529 4.797 ( -0.473 0.131 -0.195) 0.529 5.185 ( -0.003 -0.034 0.079) 0.086 5.185 ( -0.003 0.034 0.079) 0.086 5.847 ( 0.033 -0.084 0.050) 0.103 5.847 ( 0.033 0.084 0.050) 0.103 6.822 ( -0.008 -0.105 -0.073) 0.128 6.822 ( -0.008 0.105 -0.073) 0.128 6.899 ( -0.001 -0.011 -0.022) 0.025 6.899 ( -0.001 0.011 -0.022) 0.025 7.284 ( 0.018 -0.011 0.085) 0.088 7.284 ( 0.018 0.011 0.085) 0.088 7.436 ( 0.037 -0.009 0.005) 0.039 7.436 ( 0.037 0.009 0.005) 0.039 11.299 ( 0.278 -0.556 0.301) 0.691 11.299 ( 0.278 0.556 0.301) 0.691 11.374 ( 1.183 -0.398 -0.272) 1.278 11.374 ( 1.183 0.398 -0.272) 1.278 12.951 ( 0.014 -0.261 -1.557) 1.579 12.951 ( 0.014 0.261 -1.557) 1.579 13.357 ( -1.851 -0.314 1.213) 2.235 13.357 ( -1.851 0.314 1.213) 2.235 13.800 ( 2.004 -1.103 0.284) 2.305 13.800 ( 2.004 1.103 0.284) 2.305 13.889 ( 1.180 -0.321 0.623) 1.373 13.889 ( 1.180 0.321 0.623) 1.373 ======================= Grid point 94 (53/54) ======================= q-point: (-0.29 -0.50 0.40) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.602 ( -1.608 -5.088 0.596) 5.369 0.602 ( -1.608 5.088 0.596) 5.369 0.745 ( -1.335 -3.290 7.442) 8.245 0.745 ( -1.335 3.290 7.442) 8.245 0.779 ( -6.444 -2.044 -3.599) 7.658 0.779 ( -6.444 2.044 -3.599) 7.658 0.907 ( -4.499 -1.633 0.535) 4.816 0.907 ( -4.499 1.633 0.535) 4.816 0.919 ( -3.601 -4.669 0.485) 5.917 0.919 ( -3.601 4.669 0.485) 5.917 1.010 ( -4.233 -1.190 -2.275) 4.951 1.010 ( -4.233 1.190 -2.275) 4.951 1.067 ( -0.058 -1.104 -2.166) 2.432 1.067 ( -0.058 1.104 -2.166) 2.432 1.182 ( 0.001 -1.713 1.577) 2.328 1.182 ( 0.001 1.713 1.577) 2.328 1.246 ( -0.397 -1.600 0.145) 1.654 1.246 ( -0.397 1.600 0.145) 1.654 1.350 ( -1.774 -1.777 1.716) 3.041 1.350 ( -1.774 1.777 1.716) 3.041 1.382 ( 1.676 -2.392 3.154) 4.299 1.382 ( 1.676 2.392 3.154) 4.299 1.456 ( -1.995 -0.820 0.186) 2.165 1.456 ( -1.995 0.820 0.186) 2.165 1.496 ( 0.658 -0.966 3.672) 3.854 1.496 ( 0.658 0.966 3.672) 3.854 1.620 ( 0.098 -0.468 -1.494) 1.569 1.620 ( 0.098 0.468 -1.494) 1.569 1.659 ( 0.805 -1.664 2.320) 2.966 1.659 ( 0.805 1.664 2.320) 2.966 1.759 ( 0.473 -2.073 -0.821) 2.279 1.759 ( 0.473 2.073 -0.821) 2.279 1.784 ( 1.502 -1.663 -1.611) 2.760 1.784 ( 1.502 1.663 -1.611) 2.760 1.835 ( -1.111 -2.426 -1.277) 2.958 1.835 ( -1.111 2.426 -1.277) 2.958 1.951 ( 2.065 -1.466 -1.285) 2.840 1.951 ( 2.065 1.466 -1.285) 2.840 2.058 ( -1.376 -1.377 -1.413) 2.405 2.058 ( -1.376 1.377 -1.413) 2.405 2.178 ( -2.687 -0.772 -1.572) 3.207 2.178 ( -2.687 0.772 -1.572) 3.207 2.271 ( 1.084 -0.544 -1.574) 1.986 2.271 ( 1.084 0.544 -1.574) 1.986 2.525 ( 0.766 -0.159 -0.287) 0.833 2.525 ( 0.766 0.159 -0.287) 0.833 2.654 ( 1.402 -0.970 0.184) 1.715 2.654 ( 1.402 0.970 0.184) 1.715 2.710 ( 1.111 -0.327 0.629) 1.318 2.710 ( 1.111 0.327 0.629) 1.318 3.033 ( -0.347 -0.038 0.351) 0.495 3.033 ( -0.347 0.038 0.351) 0.495 3.369 ( -0.342 -0.034 -0.166) 0.382 3.369 ( -0.342 0.034 -0.166) 0.382 3.809 ( -0.466 -0.717 0.124) 0.864 3.809 ( -0.466 0.717 0.124) 0.864 4.006 ( 2.020 -0.115 0.293) 2.044 4.006 ( 2.020 0.115 0.293) 2.044 4.019 ( 1.881 -0.048 -0.222) 1.895 4.019 ( 1.881 0.048 -0.222) 1.895 4.126 ( -0.262 -0.139 -0.301) 0.423 4.126 ( -0.262 0.139 -0.301) 0.423 4.225 ( -1.110 -0.165 0.745) 1.347 4.225 ( -1.110 0.165 0.745) 1.347 4.780 ( -1.038 -0.271 -0.334) 1.124 4.780 ( -1.038 0.271 -0.334) 1.124 5.185 ( 0.053 -0.050 0.131) 0.150 5.185 ( 0.053 0.050 0.131) 0.150 5.850 ( 0.136 -0.213 0.156) 0.297 5.850 ( 0.136 0.213 0.156) 0.297 6.820 ( -0.164 -0.197 -0.154) 0.299 6.820 ( -0.164 0.197 -0.154) 0.299 6.899 ( 0.004 -0.018 -0.008) 0.020 6.899 ( 0.004 0.018 -0.008) 0.020 7.288 ( 0.333 -0.159 0.397) 0.542 7.288 ( 0.333 0.159 0.397) 0.542 7.437 ( 0.102 -0.050 0.019) 0.115 7.437 ( 0.102 0.050 0.019) 0.115 11.313 ( 1.026 -0.525 0.484) 1.250 11.313 ( 1.026 0.525 0.484) 1.250 11.408 ( 2.108 -0.482 -0.548) 2.231 11.408 ( 2.108 0.482 -0.548) 2.231 12.953 ( 0.510 -0.055 -1.041) 1.161 12.953 ( 0.510 0.055 -1.041) 1.161 13.302 ( -4.070 -2.270 1.930) 5.044 13.302 ( -4.070 2.270 1.930) 5.044 13.862 ( 4.115 -1.832 -0.013) 4.505 13.862 ( 4.115 1.832 -0.013) 4.505 13.934 ( 3.142 -1.583 0.994) 3.656 13.934 ( 3.142 1.583 0.994) 3.656 ======================= Grid point 96 (54/54) ======================= q-point: (-0.14 -0.50 0.40) 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.558 ( -2.711 -3.274 2.542) 4.953 0.558 ( -2.711 3.274 2.542) 4.953 0.646 ( -7.996 -1.729 3.064) 8.736 0.646 ( -7.996 1.729 3.064) 8.736 0.676 ( -4.510 -2.835 -2.503) 5.885 0.676 ( -4.510 2.835 -2.503) 5.885 0.788 ( -3.455 -2.532 0.828) 4.363 0.788 ( -3.455 2.532 0.828) 4.363 0.915 ( -3.584 -3.313 -5.155) 7.099 0.915 ( -3.584 3.313 -5.155) 7.099 0.951 ( 2.436 -3.804 7.239) 8.533 0.951 ( 2.436 3.804 7.239) 8.533 1.058 ( -1.551 -1.623 -1.632) 2.776 1.058 ( -1.551 1.623 -1.632) 2.776 1.200 ( 1.869 -0.681 1.854) 2.720 1.200 ( 1.869 0.681 1.854) 2.720 1.238 ( 0.380 -1.869 1.303) 2.309 1.238 ( 0.380 1.869 1.303) 2.309 1.332 ( -0.280 -1.251 1.868) 2.266 1.332 ( -0.280 1.251 1.868) 2.266 1.405 ( -2.377 -0.935 -0.285) 2.570 1.405 ( -2.377 0.935 -0.285) 2.570 1.425 ( 1.644 -0.597 1.519) 2.317 1.425 ( 1.644 0.597 1.519) 2.317 1.535 ( 2.175 -0.713 2.726) 3.559 1.535 ( 2.175 0.713 2.726) 3.559 1.605 ( -0.840 -0.456 -0.202) 0.977 1.605 ( -0.840 0.456 -0.202) 0.977 1.686 ( 0.713 -1.063 -1.026) 1.640 1.686 ( 0.713 1.063 -1.026) 1.640 1.773 ( -0.360 -2.833 -0.976) 3.018 1.773 ( -0.360 2.833 -0.976) 3.018 1.792 ( -1.584 -2.458 -0.647) 2.995 1.792 ( -1.584 2.458 -0.647) 2.995 1.808 ( 1.487 -0.501 -1.350) 2.070 1.808 ( 1.487 0.501 -1.350) 2.070 1.956 ( -1.397 -0.809 -0.974) 1.885 1.956 ( -1.397 0.809 -0.974) 1.885 2.034 ( -1.189 -0.186 -2.511) 2.784 2.034 ( -1.189 0.186 -2.511) 2.784 2.136 ( -1.017 -0.314 -1.776) 2.070 2.136 ( -1.017 0.314 -1.776) 2.070 2.294 ( 1.253 -0.821 -1.049) 1.829 2.294 ( 1.253 0.821 -1.049) 1.829 2.538 ( 0.452 -0.391 -0.390) 0.713 2.538 ( 0.452 0.391 -0.390) 0.713 2.688 ( 1.888 -1.233 0.703) 2.362 2.688 ( 1.888 1.233 0.703) 2.362 2.732 ( 0.879 -0.560 0.600) 1.203 2.732 ( 0.879 0.560 0.600) 1.203 3.024 ( -0.560 -0.107 0.386) 0.689 3.024 ( -0.560 0.107 0.386) 0.689 3.357 ( -0.787 -0.109 -0.331) 0.861 3.357 ( -0.787 0.109 -0.331) 0.861 3.799 ( -0.523 -0.842 0.166) 1.005 3.799 ( -0.523 0.842 0.166) 1.005 4.044 ( 1.450 -0.222 0.057) 1.468 4.044 ( 1.450 0.222 0.057) 1.468 4.055 ( 1.749 -0.202 -0.007) 1.761 4.055 ( 1.749 0.202 -0.007) 1.761 4.121 ( -0.102 -0.204 -0.366) 0.432 4.121 ( -0.102 0.204 -0.366) 0.432 4.204 ( -1.012 -0.201 0.640) 1.214 4.204 ( -1.012 0.201 0.640) 1.214 4.767 ( -0.201 -0.323 0.005) 0.380 4.767 ( -0.201 0.323 0.005) 0.380 5.187 ( 0.044 -0.061 0.115) 0.137 5.187 ( 0.044 0.061 0.115) 0.137 5.851 ( 0.022 -0.112 0.111) 0.159 5.851 ( 0.022 0.112 0.111) 0.159 6.817 ( -0.095 -0.207 -0.063) 0.236 6.817 ( -0.095 0.207 -0.063) 0.236 6.898 ( -0.064 -0.042 -0.046) 0.089 6.898 ( -0.064 0.042 -0.046) 0.089 7.297 ( 0.469 -0.134 0.514) 0.709 7.297 ( 0.469 0.134 0.514) 0.709 7.439 ( 0.099 -0.050 0.021) 0.112 7.439 ( 0.099 0.050 0.021) 0.112 11.333 ( 0.920 -0.612 0.554) 1.236 11.333 ( 0.920 0.612 0.554) 1.236 11.444 ( 1.451 -0.392 -0.715) 1.664 11.444 ( 1.451 0.392 -0.715) 1.664 12.981 ( 2.849 -0.363 -0.076) 2.873 12.981 ( 2.849 0.363 -0.076) 2.873 13.209 ( -5.499 -2.899 1.486) 6.391 13.209 ( -5.499 2.899 1.486) 6.391 13.939 ( 3.321 -2.219 0.811) 4.076 13.939 ( 3.321 2.219 0.811) 4.076 13.996 ( 2.780 -1.977 0.832) 3.512 13.996 ( 2.780 1.977 0.832) 3.512 =================== 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 3/12600 10.0 2.851 1.512 1.859 0.000 0.271 0.000 3/12600 20.0 0.848 0.413 0.526 0.000 0.090 0.000 3/12600 30.0 0.490 0.237 0.310 0.000 0.055 0.000 3/12600 40.0 0.350 0.169 0.224 0.000 0.040 0.000 3/12600 50.0 0.275 0.132 0.176 0.000 0.032 0.000 3/12600 60.0 0.227 0.109 0.146 0.000 0.027 0.000 3/12600 70.0 0.195 0.093 0.125 0.000 0.023 0.000 3/12600 80.0 0.171 0.081 0.110 0.000 0.020 0.000 3/12600 90.0 0.153 0.072 0.098 0.000 0.018 0.000 3/12600 100.0 0.139 0.066 0.090 0.000 0.016 0.000 3/12600 110.0 0.128 0.060 0.083 0.000 0.014 0.000 3/12600 120.0 0.119 0.055 0.077 0.000 0.013 0.000 3/12600 130.0 0.112 0.052 0.073 0.000 0.011 0.000 3/12600 140.0 0.105 0.048 0.069 0.000 0.010 0.000 3/12600 150.0 0.100 0.046 0.065 0.000 0.009 0.000 3/12600 160.0 0.095 0.043 0.063 0.000 0.009 0.000 3/12600 170.0 0.091 0.041 0.060 0.000 0.008 0.000 3/12600 180.0 0.087 0.039 0.058 0.000 0.007 0.000 3/12600 190.0 0.083 0.038 0.056 0.000 0.007 0.000 3/12600 200.0 0.080 0.036 0.054 0.000 0.006 0.000 3/12600 210.0 0.077 0.035 0.052 0.000 0.006 0.000 3/12600 220.0 0.075 0.033 0.050 0.000 0.005 0.000 3/12600 230.0 0.072 0.032 0.049 0.000 0.005 0.000 3/12600 240.0 0.070 0.031 0.047 0.000 0.005 0.000 3/12600 250.0 0.067 0.030 0.046 0.000 0.004 0.000 3/12600 260.0 0.065 0.029 0.045 0.000 0.004 0.000 3/12600 270.0 0.063 0.028 0.044 0.000 0.004 0.000 3/12600 280.0 0.062 0.027 0.042 0.000 0.004 0.000 3/12600 290.0 0.060 0.026 0.041 0.000 0.003 0.000 3/12600 300.0 0.058 0.025 0.040 0.000 0.003 0.000 3/12600 310.0 0.057 0.025 0.039 0.000 0.003 0.000 3/12600 320.0 0.055 0.024 0.038 0.000 0.003 0.000 3/12600 330.0 0.054 0.023 0.037 0.000 0.003 0.000 3/12600 340.0 0.052 0.023 0.036 0.000 0.003 0.000 3/12600 350.0 0.051 0.022 0.036 0.000 0.003 0.000 3/12600 360.0 0.050 0.022 0.035 0.000 0.002 0.000 3/12600 370.0 0.049 0.021 0.034 0.000 0.002 0.000 3/12600 380.0 0.048 0.021 0.033 0.000 0.002 0.000 3/12600 390.0 0.047 0.020 0.033 0.000 0.002 0.000 3/12600 400.0 0.045 0.020 0.032 0.000 0.002 0.000 3/12600 410.0 0.044 0.019 0.031 0.000 0.002 0.000 3/12600 420.0 0.044 0.019 0.031 0.000 0.002 0.000 3/12600 430.0 0.043 0.018 0.030 0.000 0.002 0.000 3/12600 440.0 0.042 0.018 0.029 0.000 0.002 0.000 3/12600 450.0 0.041 0.018 0.029 0.000 0.002 0.000 3/12600 460.0 0.040 0.017 0.028 0.000 0.002 0.000 3/12600 470.0 0.039 0.017 0.028 0.000 0.002 0.000 3/12600 480.0 0.039 0.017 0.027 0.000 0.002 0.000 3/12600 490.0 0.038 0.016 0.027 0.000 0.002 0.000 3/12600 500.0 0.037 0.016 0.026 0.000 0.002 0.000 3/12600 510.0 0.037 0.016 0.026 0.000 0.001 0.000 3/12600 520.0 0.036 0.015 0.025 0.000 0.001 0.000 3/12600 530.0 0.035 0.015 0.025 0.000 0.001 0.000 3/12600 540.0 0.035 0.015 0.024 0.000 0.001 0.000 3/12600 550.0 0.034 0.015 0.024 0.000 0.001 0.000 3/12600 560.0 0.034 0.014 0.024 0.000 0.001 0.000 3/12600 570.0 0.033 0.014 0.023 0.000 0.001 0.000 3/12600 580.0 0.032 0.014 0.023 0.000 0.001 0.000 3/12600 590.0 0.032 0.014 0.023 0.000 0.001 0.000 3/12600 600.0 0.031 0.013 0.022 0.000 0.001 0.000 3/12600 610.0 0.031 0.013 0.022 0.000 0.001 0.000 3/12600 620.0 0.030 0.013 0.022 0.000 0.001 0.000 3/12600 630.0 0.030 0.013 0.021 0.000 0.001 0.000 3/12600 640.0 0.030 0.013 0.021 0.000 0.001 0.000 3/12600 650.0 0.029 0.013 0.021 0.000 0.001 0.000 3/12600 660.0 0.029 0.012 0.020 0.000 0.001 0.000 3/12600 670.0 0.028 0.012 0.020 0.000 0.001 0.000 3/12600 680.0 0.028 0.012 0.020 0.000 0.001 0.000 3/12600 690.0 0.028 0.012 0.020 0.000 0.001 0.000 3/12600 700.0 0.027 0.012 0.019 0.000 0.001 0.000 3/12600 710.0 0.027 0.011 0.019 0.000 0.001 0.000 3/12600 720.0 0.026 0.011 0.019 0.000 0.001 0.000 3/12600 730.0 0.026 0.011 0.019 0.000 0.001 0.000 3/12600 740.0 0.026 0.011 0.018 0.000 0.001 0.000 3/12600 750.0 0.025 0.011 0.018 0.000 0.001 0.000 3/12600 760.0 0.025 0.011 0.018 0.000 0.001 0.000 3/12600 770.0 0.025 0.011 0.018 0.000 0.001 0.000 3/12600 780.0 0.025 0.010 0.017 0.000 0.001 0.000 3/12600 790.0 0.024 0.010 0.017 0.000 0.001 0.000 3/12600 800.0 0.024 0.010 0.017 0.000 0.001 0.000 3/12600 810.0 0.024 0.010 0.017 0.000 0.001 0.000 3/12600 820.0 0.023 0.010 0.017 0.000 0.001 0.000 3/12600 830.0 0.023 0.010 0.016 0.000 0.001 0.000 3/12600 840.0 0.023 0.010 0.016 0.000 0.001 0.000 3/12600 850.0 0.023 0.010 0.016 0.000 0.001 0.000 3/12600 860.0 0.022 0.010 0.016 0.000 0.001 0.000 3/12600 870.0 0.022 0.009 0.016 0.000 0.001 0.000 3/12600 880.0 0.022 0.009 0.016 0.000 0.001 0.000 3/12600 890.0 0.022 0.009 0.015 0.000 0.001 0.000 3/12600 900.0 0.021 0.009 0.015 0.000 0.001 0.000 3/12600 910.0 0.021 0.009 0.015 0.000 0.001 0.000 3/12600 920.0 0.021 0.009 0.015 0.000 0.001 0.000 3/12600 930.0 0.021 0.009 0.015 0.000 0.001 0.000 3/12600 940.0 0.020 0.009 0.015 0.000 0.001 0.000 3/12600 950.0 0.020 0.009 0.014 0.000 0.001 0.000 3/12600 960.0 0.020 0.009 0.014 0.000 0.001 0.000 3/12600 970.0 0.020 0.008 0.014 0.000 0.001 0.000 3/12600 980.0 0.020 0.008 0.014 0.000 0.001 0.000 3/12600 990.0 0.019 0.008 0.014 0.000 0.001 0.000 3/12600 1000.0 0.019 0.008 0.014 0.000 0.001 0.000 3/12600 Thermal conductivity related properties were written into "kappa-m745.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 04:30:04]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|