----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 07:09:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.014274929999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.292536200000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.398225650000001 Atomic positions (fractional): *1 Al 0.68488658857666 0.75000000000000 0.79581748311307 26.982 2 Al 0.31511341142334 0.25000000000000 0.20418251688693 26.982 3 Al 0.81511341142334 0.25000000000000 0.29581748311307 26.982 4 Al 0.18488658857666 0.75000000000000 0.70418251688693 26.982 *5 Al 0.92483912346172 0.25000000000000 0.06201262083417 26.982 6 Al 0.07516087653828 0.75000000000000 0.93798737916583 26.982 7 Al 0.42483912346172 0.25000000000000 0.43798737916583 26.982 8 Al 0.57516087653828 0.75000000000000 0.56201262083417 26.982 *9 Sr 0.16688817679109 0.48047554046046 0.53673626913456 87.620 *10 Sr 0.58235980070122 0.47011166377609 0.26184525321724 87.620 11 Sr 0.91764019929878 0.52988833622391 0.76184525321724 87.620 12 Sr 0.08235980070122 0.02988833622391 0.23815474678276 87.620 13 Sr 0.83311182320890 0.98047554046046 0.46326373086544 87.620 *14 Sr 0.84186228205364 0.75000000000000 0.18684764329316 87.620 15 Sr 0.33311182320890 0.51952445953954 0.03673626913456 87.620 16 Sr 0.66688817679110 0.01952445953954 0.96326373086544 87.620 17 Sr 0.16688817679109 0.01952445953954 0.53673626913456 87.620 18 Sr 0.83311182320890 0.51952445953954 0.46326373086544 87.620 19 Sr 0.66688817679110 0.48047554046046 0.96326373086544 87.620 20 Sr 0.33311182320890 0.98047554046046 0.03673626913456 87.620 21 Sr 0.91764019929878 0.97011166377609 0.76184525321724 87.620 22 Sr 0.08235980070122 0.47011166377609 0.23815474678276 87.620 23 Sr 0.41764019929878 0.52988833622391 0.73815474678276 87.620 24 Sr 0.58235980070122 0.02988833622391 0.26184525321724 87.620 25 Sr 0.65813771794636 0.25000000000000 0.68684764329316 87.620 26 Sr 0.34186228205364 0.75000000000000 0.31315235670684 87.620 27 Sr 0.15813771794636 0.25000000000000 0.81315235670684 87.620 28 Sr 0.41764019929878 0.97011166377609 0.73815474678276 87.620 *29 Sb 0.64430056797094 0.75000000000000 0.37285570014764 121.760 30 Sb 0.85569943202906 0.25000000000000 0.87285570014764 121.760 31 Sb 0.14430056797094 0.75000000000000 0.12714429985236 121.760 32 Sb 0.35569943202906 0.25000000000000 0.62714429985236 121.760 *33 Sb 0.67095387843236 0.94427053411549 0.66505387964032 121.760 34 Sb 0.32904612156764 0.44427053411549 0.33494612035968 121.760 35 Sb 0.17095387843236 0.55572946588451 0.83494612035968 121.760 36 Sb 0.82904612156764 0.05572946588452 0.16505387964032 121.760 37 Sb 0.32904612156764 0.05572946588452 0.33494612035968 121.760 38 Sb 0.67095387843236 0.55572946588451 0.66505387964032 121.760 39 Sb 0.82904612156764 0.44427053411549 0.16505387964032 121.760 40 Sb 0.17095387843236 0.94427053411549 0.83494612035968 121.760 *41 Sb 0.34524181714495 0.75000000000000 0.56326028699119 121.760 42 Sb 0.65475818285505 0.25000000000000 0.43673971300881 121.760 43 Sb 0.84524181714495 0.75000000000000 0.93673971300881 121.760 44 Sb 0.15475818285505 0.25000000000000 0.06326028699119 121.760 *45 Sb 0.54907418798436 0.75000000000000 0.12643939380069 121.760 46 Sb 0.45092581201564 0.25000000000000 0.87356060619931 121.760 47 Sb 0.04907418798436 0.75000000000000 0.37356060619931 121.760 48 Sb 0.95092581201564 0.25000000000000 0.62643939380069 121.760 *49 Sb 0.99798853277465 0.75000000000000 0.58728202158615 121.760 50 Sb 0.00201146722535 0.25000000000000 0.41271797841385 121.760 51 Sb 0.49798853277465 0.75000000000000 0.91271797841385 121.760 52 Sb 0.50201146722535 0.25000000000000 0.08728202158615 121.760 -------------------------------- unit cell --------------------------------- Lattice vectors: a 12.014274929999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.292536200000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.398225650000001 Atomic positions (fractional): *1 Al 0.68488658857666 0.75000000000000 0.79581748311307 26.982 > 1 2 Al 0.31511341142334 0.25000000000000 0.20418251688693 26.982 > 2 3 Al 0.81511341142334 0.25000000000000 0.29581748311307 26.982 > 3 4 Al 0.18488658857666 0.75000000000000 0.70418251688693 26.982 > 4 *5 Al 0.92483912346172 0.25000000000000 0.06201262083417 26.982 > 5 6 Al 0.07516087653828 0.75000000000000 0.93798737916583 26.982 > 6 7 Al 0.42483912346172 0.25000000000000 0.43798737916583 26.982 > 7 8 Al 0.57516087653828 0.75000000000000 0.56201262083417 26.982 > 8 *9 Sr 0.16688817679109 0.48047554046046 0.53673626913456 87.620 > 9 *10 Sr 0.58235980070122 0.47011166377609 0.26184525321724 87.620 > 10 11 Sr 0.91764019929878 0.52988833622391 0.76184525321724 87.620 > 11 12 Sr 0.08235980070122 0.02988833622391 0.23815474678276 87.620 > 12 13 Sr 0.83311182320890 0.98047554046046 0.46326373086544 87.620 > 13 *14 Sr 0.84186228205364 0.75000000000000 0.18684764329316 87.620 > 14 15 Sr 0.33311182320890 0.51952445953954 0.03673626913456 87.620 > 15 16 Sr 0.66688817679110 0.01952445953954 0.96326373086544 87.620 > 16 17 Sr 0.16688817679109 0.01952445953954 0.53673626913456 87.620 > 17 18 Sr 0.83311182320890 0.51952445953954 0.46326373086544 87.620 > 18 19 Sr 0.66688817679110 0.48047554046046 0.96326373086544 87.620 > 19 20 Sr 0.33311182320890 0.98047554046046 0.03673626913456 87.620 > 20 21 Sr 0.91764019929878 0.97011166377609 0.76184525321724 87.620 > 21 22 Sr 0.08235980070122 0.47011166377609 0.23815474678276 87.620 > 22 23 Sr 0.41764019929878 0.52988833622391 0.73815474678276 87.620 > 23 24 Sr 0.58235980070122 0.02988833622391 0.26184525321724 87.620 > 24 25 Sr 0.65813771794636 0.25000000000000 0.68684764329316 87.620 > 25 26 Sr 0.34186228205364 0.75000000000000 0.31315235670684 87.620 > 26 27 Sr 0.15813771794636 0.25000000000000 0.81315235670684 87.620 > 27 28 Sr 0.41764019929878 0.97011166377609 0.73815474678276 87.620 > 28 *29 Sb 0.64430056797094 0.75000000000000 0.37285570014764 121.760 > 29 30 Sb 0.85569943202906 0.25000000000000 0.87285570014764 121.760 > 30 31 Sb 0.14430056797094 0.75000000000000 0.12714429985236 121.760 > 31 32 Sb 0.35569943202906 0.25000000000000 0.62714429985236 121.760 > 32 *33 Sb 0.67095387843236 0.94427053411549 0.66505387964032 121.760 > 33 34 Sb 0.32904612156764 0.44427053411549 0.33494612035968 121.760 > 34 35 Sb 0.17095387843236 0.55572946588451 0.83494612035968 121.760 > 35 36 Sb 0.82904612156764 0.05572946588452 0.16505387964032 121.760 > 36 37 Sb 0.32904612156764 0.05572946588452 0.33494612035968 121.760 > 37 38 Sb 0.67095387843236 0.55572946588451 0.66505387964032 121.760 > 38 39 Sb 0.82904612156764 0.44427053411549 0.16505387964032 121.760 > 39 40 Sb 0.17095387843236 0.94427053411549 0.83494612035968 121.760 > 40 *41 Sb 0.34524181714495 0.75000000000000 0.56326028699119 121.760 > 41 42 Sb 0.65475818285505 0.25000000000000 0.43673971300881 121.760 > 42 43 Sb 0.84524181714495 0.75000000000000 0.93673971300881 121.760 > 43 44 Sb 0.15475818285505 0.25000000000000 0.06326028699119 121.760 > 44 *45 Sb 0.54907418798436 0.75000000000000 0.12643939380069 121.760 > 45 46 Sb 0.45092581201564 0.25000000000000 0.87356060619931 121.760 > 46 47 Sb 0.04907418798436 0.75000000000000 0.37356060619931 121.760 > 47 48 Sb 0.95092581201564 0.25000000000000 0.62643939380069 121.760 > 48 *49 Sb 0.99798853277465 0.75000000000000 0.58728202158615 121.760 > 49 50 Sb 0.00201146722535 0.25000000000000 0.41271797841385 121.760 > 50 51 Sb 0.49798853277465 0.75000000000000 0.91271797841385 121.760 > 51 52 Sb 0.50201146722535 0.25000000000000 0.08728202158615 121.760 > 52 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.014274929999999 0.000000000000000 0.000000000000000 b 0.000000000000000 20.585072400000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.398225650000001 Atomic positions (fractional): *1 Al 0.68488658857666 0.37500000000000 0.79581748311307 26.982 > 1 2 Al 0.68488658857666 0.87500000000000 0.79581748311307 26.982 > 1 3 Al 0.31511341142334 0.12500000000000 0.20418251688693 26.982 > 2 4 Al 0.31511341142334 0.62500000000000 0.20418251688693 26.982 > 2 5 Al 0.81511341142334 0.12500000000000 0.29581748311307 26.982 > 3 6 Al 0.81511341142334 0.62500000000000 0.29581748311307 26.982 > 3 7 Al 0.18488658857666 0.37500000000000 0.70418251688693 26.982 > 4 8 Al 0.18488658857666 0.87500000000000 0.70418251688693 26.982 > 4 *9 Al 0.92483912346172 0.12500000000000 0.06201262083417 26.982 > 5 10 Al 0.92483912346172 0.62500000000000 0.06201262083417 26.982 > 5 11 Al 0.07516087653828 0.37500000000000 0.93798737916583 26.982 > 6 12 Al 0.07516087653828 0.87500000000000 0.93798737916583 26.982 > 6 13 Al 0.42483912346172 0.12500000000000 0.43798737916583 26.982 > 7 14 Al 0.42483912346172 0.62500000000000 0.43798737916583 26.982 > 7 15 Al 0.57516087653828 0.37500000000000 0.56201262083417 26.982 > 8 16 Al 0.57516087653828 0.87500000000000 0.56201262083417 26.982 > 8 *17 Sr 0.16688817679109 0.24023777023023 0.53673626913456 87.620 > 9 18 Sr 0.16688817679109 0.74023777023023 0.53673626913456 87.620 > 9 *19 Sr 0.58235980070122 0.23505583188804 0.26184525321724 87.620 > 10 20 Sr 0.58235980070122 0.73505583188804 0.26184525321724 87.620 > 10 21 Sr 0.91764019929878 0.26494416811196 0.76184525321724 87.620 > 11 22 Sr 0.91764019929878 0.76494416811196 0.76184525321724 87.620 > 11 23 Sr 0.08235980070122 0.01494416811196 0.23815474678276 87.620 > 12 24 Sr 0.08235980070122 0.51494416811196 0.23815474678276 87.620 > 12 25 Sr 0.83311182320890 0.49023777023023 0.46326373086544 87.620 > 13 26 Sr 0.83311182320890 0.99023777023023 0.46326373086544 87.620 > 13 *27 Sr 0.84186228205364 0.37500000000000 0.18684764329316 87.620 > 14 28 Sr 0.84186228205364 0.87500000000000 0.18684764329316 87.620 > 14 29 Sr 0.33311182320890 0.25976222976977 0.03673626913456 87.620 > 15 30 Sr 0.33311182320890 0.75976222976977 0.03673626913456 87.620 > 15 31 Sr 0.66688817679110 0.00976222976977 0.96326373086544 87.620 > 16 32 Sr 0.66688817679110 0.50976222976977 0.96326373086544 87.620 > 16 33 Sr 0.16688817679109 0.00976222976977 0.53673626913456 87.620 > 17 34 Sr 0.16688817679109 0.50976222976977 0.53673626913456 87.620 > 17 35 Sr 0.83311182320890 0.25976222976977 0.46326373086544 87.620 > 18 36 Sr 0.83311182320890 0.75976222976977 0.46326373086544 87.620 > 18 37 Sr 0.66688817679110 0.24023777023023 0.96326373086544 87.620 > 19 38 Sr 0.66688817679110 0.74023777023023 0.96326373086544 87.620 > 19 39 Sr 0.33311182320890 0.49023777023023 0.03673626913456 87.620 > 20 40 Sr 0.33311182320890 0.99023777023023 0.03673626913456 87.620 > 20 41 Sr 0.91764019929878 0.48505583188804 0.76184525321724 87.620 > 21 42 Sr 0.91764019929878 0.98505583188804 0.76184525321724 87.620 > 21 43 Sr 0.08235980070122 0.23505583188804 0.23815474678276 87.620 > 22 44 Sr 0.08235980070122 0.73505583188804 0.23815474678276 87.620 > 22 45 Sr 0.41764019929878 0.26494416811196 0.73815474678276 87.620 > 23 46 Sr 0.41764019929878 0.76494416811196 0.73815474678276 87.620 > 23 47 Sr 0.58235980070122 0.01494416811196 0.26184525321724 87.620 > 24 48 Sr 0.58235980070122 0.51494416811196 0.26184525321724 87.620 > 24 49 Sr 0.65813771794636 0.12500000000000 0.68684764329316 87.620 > 25 50 Sr 0.65813771794636 0.62500000000000 0.68684764329316 87.620 > 25 51 Sr 0.34186228205364 0.37500000000000 0.31315235670684 87.620 > 26 52 Sr 0.34186228205364 0.87500000000000 0.31315235670684 87.620 > 26 53 Sr 0.15813771794636 0.12500000000000 0.81315235670684 87.620 > 27 54 Sr 0.15813771794636 0.62500000000000 0.81315235670684 87.620 > 27 55 Sr 0.41764019929878 0.48505583188804 0.73815474678276 87.620 > 28 56 Sr 0.41764019929878 0.98505583188804 0.73815474678276 87.620 > 28 *57 Sb 0.64430056797094 0.37500000000000 0.37285570014764 121.760 > 29 58 Sb 0.64430056797094 0.87500000000000 0.37285570014764 121.760 > 29 59 Sb 0.85569943202906 0.12500000000000 0.87285570014764 121.760 > 30 60 Sb 0.85569943202906 0.62500000000000 0.87285570014764 121.760 > 30 61 Sb 0.14430056797094 0.37500000000000 0.12714429985236 121.760 > 31 62 Sb 0.14430056797094 0.87500000000000 0.12714429985236 121.760 > 31 63 Sb 0.35569943202906 0.12500000000000 0.62714429985236 121.760 > 32 64 Sb 0.35569943202906 0.62500000000000 0.62714429985236 121.760 > 32 *65 Sb 0.67095387843236 0.47213526705774 0.66505387964032 121.760 > 33 66 Sb 0.67095387843236 0.97213526705774 0.66505387964032 121.760 > 33 67 Sb 0.32904612156764 0.22213526705774 0.33494612035968 121.760 > 34 68 Sb 0.32904612156764 0.72213526705774 0.33494612035968 121.760 > 34 69 Sb 0.17095387843236 0.27786473294226 0.83494612035968 121.760 > 35 70 Sb 0.17095387843236 0.77786473294226 0.83494612035968 121.760 > 35 71 Sb 0.82904612156764 0.02786473294226 0.16505387964032 121.760 > 36 72 Sb 0.82904612156764 0.52786473294226 0.16505387964032 121.760 > 36 73 Sb 0.32904612156764 0.02786473294226 0.33494612035968 121.760 > 37 74 Sb 0.32904612156764 0.52786473294226 0.33494612035968 121.760 > 37 75 Sb 0.67095387843236 0.27786473294226 0.66505387964032 121.760 > 38 76 Sb 0.67095387843236 0.77786473294226 0.66505387964032 121.760 > 38 77 Sb 0.82904612156764 0.22213526705774 0.16505387964032 121.760 > 39 78 Sb 0.82904612156764 0.72213526705774 0.16505387964032 121.760 > 39 79 Sb 0.17095387843236 0.47213526705774 0.83494612035968 121.760 > 40 80 Sb 0.17095387843236 0.97213526705774 0.83494612035968 121.760 > 40 *81 Sb 0.34524181714495 0.37500000000000 0.56326028699119 121.760 > 41 82 Sb 0.34524181714495 0.87500000000000 0.56326028699119 121.760 > 41 83 Sb 0.65475818285505 0.12500000000000 0.43673971300881 121.760 > 42 84 Sb 0.65475818285505 0.62500000000000 0.43673971300881 121.760 > 42 85 Sb 0.84524181714495 0.37500000000000 0.93673971300881 121.760 > 43 86 Sb 0.84524181714495 0.87500000000000 0.93673971300881 121.760 > 43 87 Sb 0.15475818285505 0.12500000000000 0.06326028699119 121.760 > 44 88 Sb 0.15475818285505 0.62500000000000 0.06326028699119 121.760 > 44 *89 Sb 0.54907418798436 0.37500000000000 0.12643939380069 121.760 > 45 90 Sb 0.54907418798436 0.87500000000000 0.12643939380069 121.760 > 45 91 Sb 0.45092581201564 0.12500000000000 0.87356060619931 121.760 > 46 92 Sb 0.45092581201564 0.62500000000000 0.87356060619931 121.760 > 46 93 Sb 0.04907418798436 0.37500000000000 0.37356060619931 121.760 > 47 94 Sb 0.04907418798436 0.87500000000000 0.37356060619931 121.760 > 47 95 Sb 0.95092581201564 0.12500000000000 0.62643939380069 121.760 > 48 96 Sb 0.95092581201564 0.62500000000000 0.62643939380069 121.760 > 48 *97 Sb 0.99798853277465 0.37500000000000 0.58728202158615 121.760 > 49 98 Sb 0.99798853277465 0.87500000000000 0.58728202158615 121.760 > 49 99 Sb 0.00201146722535 0.12500000000000 0.41271797841385 121.760 > 50 100 Sb 0.00201146722535 0.62500000000000 0.41271797841385 121.760 > 50 101 Sb 0.49798853277465 0.37500000000000 0.91271797841385 121.760 > 51 102 Sb 0.49798853277465 0.87500000000000 0.91271797841385 121.760 > 51 103 Sb 0.50201146722535 0.12500000000000 0.08728202158615 121.760 > 52 104 Sb 0.50201146722535 0.62500000000000 0.08728202158615 121.760 > 52 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 12.5052356 0.0000000 0.0000000 0.0000000 12.6453435 0.0000000 0.0000000 0.0000000 15.8698541 -------------------------- Born effective charges -------------------------- 1 Al 1.5192961 -0.0000000 0.7278024 0.0000000 1.1646289 0.0000000 -0.8135276 0.0000000 3.1575369 2 Al 1.5192961 -0.0000000 0.7278024 0.0000000 1.1646289 0.0000000 -0.8135276 0.0000000 3.1575369 3 Al 1.5192961 -0.0000000 -0.7278024 0.0000000 1.1646289 0.0000000 0.8135276 0.0000000 3.1575369 4 Al 1.5192961 -0.0000000 -0.7278024 0.0000000 1.1646289 0.0000000 0.8135276 0.0000000 3.1575369 5 Al 2.9563522 -0.0000000 -0.5089482 0.0000000 1.6580249 0.0000000 0.4013257 0.0000000 3.1573789 6 Al 2.9563522 -0.0000000 -0.5089482 0.0000000 1.6580249 0.0000000 0.4013257 0.0000000 3.1573789 7 Al 2.9563522 -0.0000000 0.5089482 0.0000000 1.6580249 0.0000000 -0.4013257 0.0000000 3.1573789 8 Al 2.9563522 -0.0000000 0.5089482 0.0000000 1.6580249 0.0000000 -0.4013257 0.0000000 3.1573789 9 Sr 2.3956821 0.4352404 0.1090710 -0.1706238 3.0796812 0.3082349 0.0614424 -0.2047773 2.2975323 10 Sr 2.1651581 0.3789908 0.0719131 0.0312493 2.4038800 0.0573575 0.0291836 0.2177546 1.7678831 11 Sr 2.1651581 0.3789908 -0.0719131 0.0312493 2.4038800 -0.0573575 -0.0291836 -0.2177546 1.7678831 12 Sr 2.1651581 -0.3789908 -0.0719131 -0.0312493 2.4038800 0.0573575 -0.0291836 0.2177546 1.7678831 13 Sr 2.3956821 -0.4352404 0.1090710 0.1706238 3.0796812 -0.3082349 0.0614424 0.2047773 2.2975323 14 Sr 2.4926698 -0.0000000 0.0713406 0.0000000 2.0908063 0.0000000 0.0130925 0.0000000 1.9333338 15 Sr 2.3956821 0.4352404 -0.1090710 -0.1706238 3.0796812 -0.3082349 -0.0614424 0.2047773 2.2975323 16 Sr 2.3956821 -0.4352404 -0.1090710 0.1706238 3.0796812 0.3082349 -0.0614424 -0.2047773 2.2975323 17 Sr 2.3956821 -0.4352404 0.1090710 0.1706238 3.0796812 -0.3082349 0.0614424 0.2047773 2.2975323 18 Sr 2.3956821 0.4352404 0.1090710 -0.1706238 3.0796812 0.3082349 0.0614424 -0.2047773 2.2975323 19 Sr 2.3956821 0.4352404 -0.1090710 -0.1706238 3.0796812 -0.3082349 -0.0614424 0.2047773 2.2975323 20 Sr 2.3956821 -0.4352404 -0.1090710 0.1706238 3.0796812 0.3082349 -0.0614424 -0.2047773 2.2975323 21 Sr 2.1651581 -0.3789908 -0.0719131 -0.0312493 2.4038800 0.0573575 -0.0291836 0.2177546 1.7678831 22 Sr 2.1651581 0.3789908 -0.0719131 0.0312493 2.4038800 -0.0573575 -0.0291836 -0.2177546 1.7678831 23 Sr 2.1651581 0.3789908 0.0719131 0.0312493 2.4038800 0.0573575 0.0291836 0.2177546 1.7678831 24 Sr 2.1651581 -0.3789908 0.0719131 -0.0312493 2.4038800 -0.0573575 0.0291836 -0.2177546 1.7678831 25 Sr 2.4926698 -0.0000000 -0.0713406 0.0000000 2.0908063 0.0000000 -0.0130925 0.0000000 1.9333338 26 Sr 2.4926698 -0.0000000 -0.0713406 0.0000000 2.0908063 0.0000000 -0.0130925 0.0000000 1.9333338 27 Sr 2.4926698 -0.0000000 0.0713406 0.0000000 2.0908063 0.0000000 0.0130925 0.0000000 1.9333338 28 Sr 2.1651581 -0.3789908 0.0719131 -0.0312493 2.4038800 -0.0573575 0.0291836 -0.2177546 1.7678831 29 Sb -2.8034971 -0.0000000 0.1973073 0.0000000 -2.8080833 0.0000000 1.0551541 0.0000000 -4.1726410 30 Sb -2.8034971 -0.0000000 -0.1973073 0.0000000 -2.8080833 0.0000000 -1.0551541 0.0000000 -4.1726410 31 Sb -2.8034971 -0.0000000 -0.1973073 0.0000000 -2.8080833 0.0000000 -1.0551541 0.0000000 -4.1726410 32 Sb -2.8034971 -0.0000000 0.1973073 0.0000000 -2.8080833 0.0000000 1.0551541 0.0000000 -4.1726410 33 Sb -2.8274795 -0.2877221 -0.3868449 -0.4197968 -2.6224907 -0.2513983 -0.0815441 -0.3547194 -3.1151941 34 Sb -2.8274795 0.2877221 -0.3868449 0.4197968 -2.6224907 0.2513983 -0.0815441 0.3547194 -3.1151941 35 Sb -2.8274795 0.2877221 0.3868449 0.4197968 -2.6224907 -0.2513983 0.0815441 -0.3547194 -3.1151941 36 Sb -2.8274795 -0.2877221 0.3868449 -0.4197968 -2.6224907 0.2513983 0.0815441 0.3547194 -3.1151941 37 Sb -2.8274795 -0.2877221 -0.3868449 -0.4197968 -2.6224907 -0.2513983 -0.0815441 -0.3547194 -3.1151941 38 Sb -2.8274795 0.2877221 -0.3868449 0.4197968 -2.6224907 0.2513983 -0.0815441 0.3547194 -3.1151941 39 Sb -2.8274795 0.2877221 0.3868449 0.4197968 -2.6224907 -0.2513983 0.0815441 -0.3547194 -3.1151941 40 Sb -2.8274795 -0.2877221 0.3868449 -0.4197968 -2.6224907 0.2513983 0.0815441 0.3547194 -3.1151941 41 Sb -3.0466122 -0.0000000 0.4089699 0.0000000 -2.3321521 0.0000000 0.2416738 0.0000000 -3.1293085 42 Sb -3.0466122 -0.0000000 0.4089699 0.0000000 -2.3321521 0.0000000 0.2416738 0.0000000 -3.1293085 43 Sb -3.0466122 -0.0000000 -0.4089699 0.0000000 -2.3321521 0.0000000 -0.2416738 0.0000000 -3.1293085 44 Sb -3.0466122 -0.0000000 -0.4089699 0.0000000 -2.3321521 0.0000000 -0.2416738 0.0000000 -3.1293085 45 Sb -2.1796504 -0.0000000 0.7568970 0.0000000 -3.0526616 0.0000000 1.1592007 0.0000000 1.5034832 46 Sb -2.1796504 -0.0000000 0.7568970 0.0000000 -3.0526616 0.0000000 1.1592007 0.0000000 1.5034832 47 Sb -2.1796504 -0.0000000 -0.7568970 0.0000000 -3.0526616 0.0000000 -1.1592007 0.0000000 1.5034832 48 Sb -2.1796504 -0.0000000 -0.7568970 0.0000000 -3.0526616 0.0000000 -1.1592007 0.0000000 1.5034832 49 Sb -2.4052800 -0.0000000 0.1482551 0.0000000 -2.4427043 0.0000000 -0.0716065 0.0000000 -4.3502262 50 Sb -2.4052800 -0.0000000 0.1482551 0.0000000 -2.4427043 0.0000000 -0.0716065 0.0000000 -4.3502262 51 Sb -2.4052800 -0.0000000 -0.1482551 0.0000000 -2.4427043 0.0000000 0.0716065 0.0000000 -4.3502262 52 Sb -2.4052800 -0.0000000 -0.1482551 0.0000000 -2.4427043 0.0000000 0.0716065 0.0000000 -4.3502262 ---------------------------------------------------------------------------- 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: 312/312 Permutation basis: 24492/24492 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3208 Number of blocks in projector: 3208 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: 774 Use submatrix version of eigh solver. (1) Block: 500 / 774 (2) Block: 250 / 500 (2) 230 eigenvectors found. (2) Block: 500 / 500 (2) 230 eigenvectors found. (2) Complementary block size: 40 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 480 eigenvectors found. (1) Block: 774 / 774 (1) 258 eigenvectors found. (1) Complementary block size: 36 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 578 Use submatrix version of eigh solver. (1) Block: 578 / 578 (2) Block: 250 / 578 (2) 244 eigenvectors found. (2) Block: 500 / 578 (2) 244 eigenvectors found. (2) Block: 578 / 578 (2) 72 eigenvectors found. (2) Complementary block size: 18 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 572 eigenvectors found. (1) Complementary block size: 6 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 578 Use submatrix version of eigh solver. (1) Block: 578 / 578 (2) Block: 250 / 578 (2) 244 eigenvectors found. (2) Block: 500 / 578 (2) 244 eigenvectors found. (2) Block: 578 / 578 (2) 74 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 572 eigenvectors found. (1) Complementary block size: 6 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 426 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 426 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 426 Use standard eigh solver. Tree of FC basis block matrices: - (3208, 3146), data: False |-- (426, 416), data: True |-- (426, 416), data: True |-- (426, 416), data: True |-- (578, 572), data: False |-- (578, 572), data: False |-- (578, 10), data: (578, 16) @ (16, 10) |-- (78, 74), data: True |-- (250, 244), data: True |-- (250, 244), data: True |-- (578, 572), data: False |-- (578, 572), data: False |-- (578, 12), data: (578, 18) @ (18, 12) |-- (78, 72), data: True |-- (250, 244), data: True |-- (250, 244), data: True |-- (774, 754), data: False |-- (774, 16), data: (774, 36) @ (36, 16) |-- (274, 258), data: True |-- (500, 480), data: False |-- (500, 20), data: (500, 40) @ (40, 20) |-- (250, 230), data: True |-- (250, 230), data: True ----- Solver_atoms: 1 -- 104 / 104 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 800 - Time: 0.795 Solver_block: 200 / 800 - Time: 0.644 Solver_block: 300 / 800 - Time: 0.672 Solver_block: 400 / 800 - Time: 0.644 Solver_block: 500 / 800 - Time: 0.651 Solver_block: 600 / 800 - Time: 0.649 Solver_block: 700 / 800 - Time: 0.650 Solver_block: 800 / 800 - Time: 0.662 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 5.499 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 312/312 Permutation basis: 24492/24492 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3208 Number of blocks in projector: 3208 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: 774 Use submatrix version of eigh solver. (1) Block: 500 / 774 (2) Block: 250 / 500 (2) 230 eigenvectors found. (2) Block: 500 / 500 (2) 230 eigenvectors found. (2) Complementary block size: 40 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 480 eigenvectors found. (1) Block: 774 / 774 (1) 258 eigenvectors found. (1) Complementary block size: 36 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 578 Use submatrix version of eigh solver. (1) Block: 578 / 578 (2) Block: 250 / 578 (2) 244 eigenvectors found. (2) Block: 500 / 578 (2) 244 eigenvectors found. (2) Block: 578 / 578 (2) 72 eigenvectors found. (2) Complementary block size: 18 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 572 eigenvectors found. (1) Complementary block size: 6 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 578 Use submatrix version of eigh solver. (1) Block: 578 / 578 (2) Block: 250 / 578 (2) 244 eigenvectors found. (2) Block: 500 / 578 (2) 244 eigenvectors found. (2) Block: 578 / 578 (2) 74 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 572 eigenvectors found. (1) Complementary block size: 6 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 426 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 426 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 426 Use standard eigh solver. Tree of FC basis block matrices: - (3208, 3146), data: False |-- (426, 416), data: True |-- (426, 416), data: True |-- (426, 416), data: True |-- (578, 572), data: False |-- (578, 572), data: False |-- (578, 10), data: (578, 16) @ (16, 10) |-- (78, 74), data: True |-- (250, 244), data: True |-- (250, 244), data: True |-- (578, 572), data: False |-- (578, 572), data: False |-- (578, 12), data: (578, 18) @ (18, 12) |-- (78, 72), data: True |-- (250, 244), data: True |-- (250, 244), data: True |-- (774, 754), data: False |-- (774, 16), data: (774, 36) @ (36, 16) |-- (274, 258), data: True |-- (500, 480), data: False |-- (500, 20), data: (500, 40) @ (40, 20) |-- (250, 230), data: True |-- (250, 230), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 07:09:56]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:09:57]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.014274929999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.292536200000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.398225650000001 Atomic positions (fractional): 1 Al 0.68488658857666 0.75000000000000 0.79581748311307 26.982 2 Al 0.31511341142334 0.25000000000000 0.20418251688693 26.982 3 Al 0.81511341142334 0.25000000000000 0.29581748311307 26.982 4 Al 0.18488658857666 0.75000000000000 0.70418251688693 26.982 5 Al 0.92483912346172 0.25000000000000 0.06201262083417 26.982 6 Al 0.07516087653828 0.75000000000000 0.93798737916583 26.982 7 Al 0.42483912346172 0.25000000000000 0.43798737916583 26.982 8 Al 0.57516087653828 0.75000000000000 0.56201262083417 26.982 9 Sr 0.16688817679109 0.48047554046046 0.53673626913456 87.620 10 Sr 0.58235980070122 0.47011166377609 0.26184525321724 87.620 11 Sr 0.91764019929878 0.52988833622391 0.76184525321724 87.620 12 Sr 0.08235980070122 0.02988833622391 0.23815474678276 87.620 13 Sr 0.83311182320890 0.98047554046046 0.46326373086544 87.620 14 Sr 0.84186228205364 0.75000000000000 0.18684764329316 87.620 15 Sr 0.33311182320890 0.51952445953954 0.03673626913456 87.620 16 Sr 0.66688817679110 0.01952445953954 0.96326373086544 87.620 17 Sr 0.16688817679109 0.01952445953954 0.53673626913456 87.620 18 Sr 0.83311182320890 0.51952445953954 0.46326373086544 87.620 19 Sr 0.66688817679110 0.48047554046046 0.96326373086544 87.620 20 Sr 0.33311182320890 0.98047554046046 0.03673626913456 87.620 21 Sr 0.91764019929878 0.97011166377609 0.76184525321724 87.620 22 Sr 0.08235980070122 0.47011166377609 0.23815474678276 87.620 23 Sr 0.41764019929878 0.52988833622391 0.73815474678276 87.620 24 Sr 0.58235980070122 0.02988833622391 0.26184525321724 87.620 25 Sr 0.65813771794636 0.25000000000000 0.68684764329316 87.620 26 Sr 0.34186228205364 0.75000000000000 0.31315235670684 87.620 27 Sr 0.15813771794636 0.25000000000000 0.81315235670684 87.620 28 Sr 0.41764019929878 0.97011166377609 0.73815474678276 87.620 29 Sb 0.64430056797094 0.75000000000000 0.37285570014764 121.760 30 Sb 0.85569943202906 0.25000000000000 0.87285570014764 121.760 31 Sb 0.14430056797094 0.75000000000000 0.12714429985236 121.760 32 Sb 0.35569943202906 0.25000000000000 0.62714429985236 121.760 33 Sb 0.67095387843236 0.94427053411549 0.66505387964032 121.760 34 Sb 0.32904612156764 0.44427053411549 0.33494612035968 121.760 35 Sb 0.17095387843236 0.55572946588451 0.83494612035968 121.760 36 Sb 0.82904612156764 0.05572946588452 0.16505387964032 121.760 37 Sb 0.32904612156764 0.05572946588452 0.33494612035968 121.760 38 Sb 0.67095387843236 0.55572946588451 0.66505387964032 121.760 39 Sb 0.82904612156764 0.44427053411549 0.16505387964032 121.760 40 Sb 0.17095387843236 0.94427053411549 0.83494612035968 121.760 41 Sb 0.34524181714495 0.75000000000000 0.56326028699119 121.760 42 Sb 0.65475818285505 0.25000000000000 0.43673971300881 121.760 43 Sb 0.84524181714495 0.75000000000000 0.93673971300881 121.760 44 Sb 0.15475818285505 0.25000000000000 0.06326028699119 121.760 45 Sb 0.54907418798436 0.75000000000000 0.12643939380069 121.760 46 Sb 0.45092581201564 0.25000000000000 0.87356060619931 121.760 47 Sb 0.04907418798436 0.75000000000000 0.37356060619931 121.760 48 Sb 0.95092581201564 0.25000000000000 0.62643939380069 121.760 49 Sb 0.99798853277465 0.75000000000000 0.58728202158615 121.760 50 Sb 0.00201146722535 0.25000000000000 0.41271797841385 121.760 51 Sb 0.49798853277465 0.75000000000000 0.91271797841385 121.760 52 Sb 0.50201146722535 0.25000000000000 0.08728202158615 121.760 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.014274929999999 0.000000000000000 0.000000000000000 b 0.000000000000000 20.585072400000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.398225650000001 Atomic positions (fractional): 1 Al 0.68488658857666 0.37500000000000 0.79581748311307 26.982 > 1 2 Al 0.68488658857666 0.87500000000000 0.79581748311307 26.982 > 1 3 Al 0.31511341142334 0.12500000000000 0.20418251688693 26.982 > 3 4 Al 0.31511341142334 0.62500000000000 0.20418251688693 26.982 > 3 5 Al 0.81511341142334 0.12500000000000 0.29581748311307 26.982 > 5 6 Al 0.81511341142334 0.62500000000000 0.29581748311307 26.982 > 5 7 Al 0.18488658857666 0.37500000000000 0.70418251688693 26.982 > 7 8 Al 0.18488658857666 0.87500000000000 0.70418251688693 26.982 > 7 9 Al 0.92483912346172 0.12500000000000 0.06201262083417 26.982 > 9 10 Al 0.92483912346172 0.62500000000000 0.06201262083417 26.982 > 9 11 Al 0.07516087653828 0.37500000000000 0.93798737916583 26.982 > 11 12 Al 0.07516087653828 0.87500000000000 0.93798737916583 26.982 > 11 13 Al 0.42483912346172 0.12500000000000 0.43798737916583 26.982 > 13 14 Al 0.42483912346172 0.62500000000000 0.43798737916583 26.982 > 13 15 Al 0.57516087653828 0.37500000000000 0.56201262083417 26.982 > 15 16 Al 0.57516087653828 0.87500000000000 0.56201262083417 26.982 > 15 17 Sr 0.16688817679109 0.24023777023023 0.53673626913456 87.620 > 17 18 Sr 0.16688817679109 0.74023777023023 0.53673626913456 87.620 > 17 19 Sr 0.58235980070122 0.23505583188804 0.26184525321724 87.620 > 19 20 Sr 0.58235980070122 0.73505583188804 0.26184525321724 87.620 > 19 21 Sr 0.91764019929878 0.26494416811196 0.76184525321724 87.620 > 21 22 Sr 0.91764019929878 0.76494416811196 0.76184525321724 87.620 > 21 23 Sr 0.08235980070122 0.01494416811196 0.23815474678276 87.620 > 23 24 Sr 0.08235980070122 0.51494416811196 0.23815474678276 87.620 > 23 25 Sr 0.83311182320890 0.49023777023023 0.46326373086544 87.620 > 25 26 Sr 0.83311182320890 0.99023777023023 0.46326373086544 87.620 > 25 27 Sr 0.84186228205364 0.37500000000000 0.18684764329316 87.620 > 27 28 Sr 0.84186228205364 0.87500000000000 0.18684764329316 87.620 > 27 29 Sr 0.33311182320890 0.25976222976977 0.03673626913456 87.620 > 29 30 Sr 0.33311182320890 0.75976222976977 0.03673626913456 87.620 > 29 31 Sr 0.66688817679110 0.00976222976977 0.96326373086544 87.620 > 31 32 Sr 0.66688817679110 0.50976222976977 0.96326373086544 87.620 > 31 33 Sr 0.16688817679109 0.00976222976977 0.53673626913456 87.620 > 33 34 Sr 0.16688817679109 0.50976222976977 0.53673626913456 87.620 > 33 35 Sr 0.83311182320890 0.25976222976977 0.46326373086544 87.620 > 35 36 Sr 0.83311182320890 0.75976222976977 0.46326373086544 87.620 > 35 37 Sr 0.66688817679110 0.24023777023023 0.96326373086544 87.620 > 37 38 Sr 0.66688817679110 0.74023777023023 0.96326373086544 87.620 > 37 39 Sr 0.33311182320890 0.49023777023023 0.03673626913456 87.620 > 39 40 Sr 0.33311182320890 0.99023777023023 0.03673626913456 87.620 > 39 41 Sr 0.91764019929878 0.48505583188804 0.76184525321724 87.620 > 41 42 Sr 0.91764019929878 0.98505583188804 0.76184525321724 87.620 > 41 43 Sr 0.08235980070122 0.23505583188804 0.23815474678276 87.620 > 43 44 Sr 0.08235980070122 0.73505583188804 0.23815474678276 87.620 > 43 45 Sr 0.41764019929878 0.26494416811196 0.73815474678276 87.620 > 45 46 Sr 0.41764019929878 0.76494416811196 0.73815474678276 87.620 > 45 47 Sr 0.58235980070122 0.01494416811196 0.26184525321724 87.620 > 47 48 Sr 0.58235980070122 0.51494416811196 0.26184525321724 87.620 > 47 49 Sr 0.65813771794636 0.12500000000000 0.68684764329316 87.620 > 49 50 Sr 0.65813771794636 0.62500000000000 0.68684764329316 87.620 > 49 51 Sr 0.34186228205364 0.37500000000000 0.31315235670684 87.620 > 51 52 Sr 0.34186228205364 0.87500000000000 0.31315235670684 87.620 > 51 53 Sr 0.15813771794636 0.12500000000000 0.81315235670684 87.620 > 53 54 Sr 0.15813771794636 0.62500000000000 0.81315235670684 87.620 > 53 55 Sr 0.41764019929878 0.48505583188804 0.73815474678276 87.620 > 55 56 Sr 0.41764019929878 0.98505583188804 0.73815474678276 87.620 > 55 57 Sb 0.64430056797094 0.37500000000000 0.37285570014764 121.760 > 57 58 Sb 0.64430056797094 0.87500000000000 0.37285570014764 121.760 > 57 59 Sb 0.85569943202906 0.12500000000000 0.87285570014764 121.760 > 59 60 Sb 0.85569943202906 0.62500000000000 0.87285570014764 121.760 > 59 61 Sb 0.14430056797094 0.37500000000000 0.12714429985236 121.760 > 61 62 Sb 0.14430056797094 0.87500000000000 0.12714429985236 121.760 > 61 63 Sb 0.35569943202906 0.12500000000000 0.62714429985236 121.760 > 63 64 Sb 0.35569943202906 0.62500000000000 0.62714429985236 121.760 > 63 65 Sb 0.67095387843236 0.47213526705774 0.66505387964032 121.760 > 65 66 Sb 0.67095387843236 0.97213526705774 0.66505387964032 121.760 > 65 67 Sb 0.32904612156764 0.22213526705774 0.33494612035968 121.760 > 67 68 Sb 0.32904612156764 0.72213526705774 0.33494612035968 121.760 > 67 69 Sb 0.17095387843236 0.27786473294226 0.83494612035968 121.760 > 69 70 Sb 0.17095387843236 0.77786473294226 0.83494612035968 121.760 > 69 71 Sb 0.82904612156764 0.02786473294226 0.16505387964032 121.760 > 71 72 Sb 0.82904612156764 0.52786473294226 0.16505387964032 121.760 > 71 73 Sb 0.32904612156764 0.02786473294226 0.33494612035968 121.760 > 73 74 Sb 0.32904612156764 0.52786473294226 0.33494612035968 121.760 > 73 75 Sb 0.67095387843236 0.27786473294226 0.66505387964032 121.760 > 75 76 Sb 0.67095387843236 0.77786473294226 0.66505387964032 121.760 > 75 77 Sb 0.82904612156764 0.22213526705774 0.16505387964032 121.760 > 77 78 Sb 0.82904612156764 0.72213526705774 0.16505387964032 121.760 > 77 79 Sb 0.17095387843236 0.47213526705774 0.83494612035968 121.760 > 79 80 Sb 0.17095387843236 0.97213526705774 0.83494612035968 121.760 > 79 81 Sb 0.34524181714495 0.37500000000000 0.56326028699119 121.760 > 81 82 Sb 0.34524181714495 0.87500000000000 0.56326028699119 121.760 > 81 83 Sb 0.65475818285505 0.12500000000000 0.43673971300881 121.760 > 83 84 Sb 0.65475818285505 0.62500000000000 0.43673971300881 121.760 > 83 85 Sb 0.84524181714495 0.37500000000000 0.93673971300881 121.760 > 85 86 Sb 0.84524181714495 0.87500000000000 0.93673971300881 121.760 > 85 87 Sb 0.15475818285505 0.12500000000000 0.06326028699119 121.760 > 87 88 Sb 0.15475818285505 0.62500000000000 0.06326028699119 121.760 > 87 89 Sb 0.54907418798436 0.37500000000000 0.12643939380069 121.760 > 89 90 Sb 0.54907418798436 0.87500000000000 0.12643939380069 121.760 > 89 91 Sb 0.45092581201564 0.12500000000000 0.87356060619931 121.760 > 91 92 Sb 0.45092581201564 0.62500000000000 0.87356060619931 121.760 > 91 93 Sb 0.04907418798436 0.37500000000000 0.37356060619931 121.760 > 93 94 Sb 0.04907418798436 0.87500000000000 0.37356060619931 121.760 > 93 95 Sb 0.95092581201564 0.12500000000000 0.62643939380069 121.760 > 95 96 Sb 0.95092581201564 0.62500000000000 0.62643939380069 121.760 > 95 97 Sb 0.99798853277465 0.37500000000000 0.58728202158615 121.760 > 97 98 Sb 0.99798853277465 0.87500000000000 0.58728202158615 121.760 > 97 99 Sb 0.00201146722535 0.12500000000000 0.41271797841385 121.760 > 99 100 Sb 0.00201146722535 0.62500000000000 0.41271797841385 121.760 > 99 101 Sb 0.49798853277465 0.37500000000000 0.91271797841385 121.760 > 101 102 Sb 0.49798853277465 0.87500000000000 0.91271797841385 121.760 > 101 103 Sb 0.50201146722535 0.12500000000000 0.08728202158615 121.760 > 103 104 Sb 0.50201146722535 0.62500000000000 0.08728202158615 121.760 > 103 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 12.5052356 0.0000000 0.0000000 0.0000000 12.6453435 0.0000000 0.0000000 0.0000000 15.8698541 -------------------------- Born effective charges -------------------------- 1 Al 1.5192961 -0.0000000 0.7278024 0.0000000 1.1646289 0.0000000 -0.8135276 0.0000000 3.1575369 2 Al 1.5192961 -0.0000000 0.7278024 0.0000000 1.1646289 0.0000000 -0.8135276 0.0000000 3.1575369 3 Al 1.5192961 -0.0000000 -0.7278024 0.0000000 1.1646289 0.0000000 0.8135276 0.0000000 3.1575369 4 Al 1.5192961 -0.0000000 -0.7278024 0.0000000 1.1646289 0.0000000 0.8135276 0.0000000 3.1575369 5 Al 2.9563522 -0.0000000 -0.5089482 0.0000000 1.6580249 0.0000000 0.4013257 0.0000000 3.1573789 6 Al 2.9563522 -0.0000000 -0.5089482 0.0000000 1.6580249 0.0000000 0.4013257 0.0000000 3.1573789 7 Al 2.9563522 -0.0000000 0.5089482 0.0000000 1.6580249 0.0000000 -0.4013257 0.0000000 3.1573789 8 Al 2.9563522 -0.0000000 0.5089482 0.0000000 1.6580249 0.0000000 -0.4013257 0.0000000 3.1573789 9 Sr 2.3956821 0.4352404 0.1090710 -0.1706238 3.0796812 0.3082349 0.0614424 -0.2047773 2.2975323 10 Sr 2.1651581 0.3789908 0.0719131 0.0312493 2.4038800 0.0573575 0.0291836 0.2177546 1.7678831 11 Sr 2.1651581 0.3789908 -0.0719131 0.0312493 2.4038800 -0.0573575 -0.0291836 -0.2177546 1.7678831 12 Sr 2.1651581 -0.3789908 -0.0719131 -0.0312493 2.4038800 0.0573575 -0.0291836 0.2177546 1.7678831 13 Sr 2.3956821 -0.4352404 0.1090710 0.1706238 3.0796812 -0.3082349 0.0614424 0.2047773 2.2975323 14 Sr 2.4926698 -0.0000000 0.0713406 0.0000000 2.0908063 0.0000000 0.0130925 0.0000000 1.9333338 15 Sr 2.3956821 0.4352404 -0.1090710 -0.1706238 3.0796812 -0.3082349 -0.0614424 0.2047773 2.2975323 16 Sr 2.3956821 -0.4352404 -0.1090710 0.1706238 3.0796812 0.3082349 -0.0614424 -0.2047773 2.2975323 17 Sr 2.3956821 -0.4352404 0.1090710 0.1706238 3.0796812 -0.3082349 0.0614424 0.2047773 2.2975323 18 Sr 2.3956821 0.4352404 0.1090710 -0.1706238 3.0796812 0.3082349 0.0614424 -0.2047773 2.2975323 19 Sr 2.3956821 0.4352404 -0.1090710 -0.1706238 3.0796812 -0.3082349 -0.0614424 0.2047773 2.2975323 20 Sr 2.3956821 -0.4352404 -0.1090710 0.1706238 3.0796812 0.3082349 -0.0614424 -0.2047773 2.2975323 21 Sr 2.1651581 -0.3789908 -0.0719131 -0.0312493 2.4038800 0.0573575 -0.0291836 0.2177546 1.7678831 22 Sr 2.1651581 0.3789908 -0.0719131 0.0312493 2.4038800 -0.0573575 -0.0291836 -0.2177546 1.7678831 23 Sr 2.1651581 0.3789908 0.0719131 0.0312493 2.4038800 0.0573575 0.0291836 0.2177546 1.7678831 24 Sr 2.1651581 -0.3789908 0.0719131 -0.0312493 2.4038800 -0.0573575 0.0291836 -0.2177546 1.7678831 25 Sr 2.4926698 -0.0000000 -0.0713406 0.0000000 2.0908063 0.0000000 -0.0130925 0.0000000 1.9333338 26 Sr 2.4926698 -0.0000000 -0.0713406 0.0000000 2.0908063 0.0000000 -0.0130925 0.0000000 1.9333338 27 Sr 2.4926698 -0.0000000 0.0713406 0.0000000 2.0908063 0.0000000 0.0130925 0.0000000 1.9333338 28 Sr 2.1651581 -0.3789908 0.0719131 -0.0312493 2.4038800 -0.0573575 0.0291836 -0.2177546 1.7678831 29 Sb -2.8034971 -0.0000000 0.1973073 0.0000000 -2.8080833 0.0000000 1.0551541 0.0000000 -4.1726410 30 Sb -2.8034971 -0.0000000 -0.1973073 0.0000000 -2.8080833 0.0000000 -1.0551541 0.0000000 -4.1726410 31 Sb -2.8034971 -0.0000000 -0.1973073 0.0000000 -2.8080833 0.0000000 -1.0551541 0.0000000 -4.1726410 32 Sb -2.8034971 -0.0000000 0.1973073 0.0000000 -2.8080833 0.0000000 1.0551541 0.0000000 -4.1726410 33 Sb -2.8274795 -0.2877221 -0.3868449 -0.4197968 -2.6224907 -0.2513983 -0.0815441 -0.3547194 -3.1151941 34 Sb -2.8274795 0.2877221 -0.3868449 0.4197968 -2.6224907 0.2513983 -0.0815441 0.3547194 -3.1151941 35 Sb -2.8274795 0.2877221 0.3868449 0.4197968 -2.6224907 -0.2513983 0.0815441 -0.3547194 -3.1151941 36 Sb -2.8274795 -0.2877221 0.3868449 -0.4197968 -2.6224907 0.2513983 0.0815441 0.3547194 -3.1151941 37 Sb -2.8274795 -0.2877221 -0.3868449 -0.4197968 -2.6224907 -0.2513983 -0.0815441 -0.3547194 -3.1151941 38 Sb -2.8274795 0.2877221 -0.3868449 0.4197968 -2.6224907 0.2513983 -0.0815441 0.3547194 -3.1151941 39 Sb -2.8274795 0.2877221 0.3868449 0.4197968 -2.6224907 -0.2513983 0.0815441 -0.3547194 -3.1151941 40 Sb -2.8274795 -0.2877221 0.3868449 -0.4197968 -2.6224907 0.2513983 0.0815441 0.3547194 -3.1151941 41 Sb -3.0466122 -0.0000000 0.4089699 0.0000000 -2.3321521 0.0000000 0.2416738 0.0000000 -3.1293085 42 Sb -3.0466122 -0.0000000 0.4089699 0.0000000 -2.3321521 0.0000000 0.2416738 0.0000000 -3.1293085 43 Sb -3.0466122 -0.0000000 -0.4089699 0.0000000 -2.3321521 0.0000000 -0.2416738 0.0000000 -3.1293085 44 Sb -3.0466122 -0.0000000 -0.4089699 0.0000000 -2.3321521 0.0000000 -0.2416738 0.0000000 -3.1293085 45 Sb -2.1796504 -0.0000000 0.7568970 0.0000000 -3.0526616 0.0000000 1.1592007 0.0000000 1.5034832 46 Sb -2.1796504 -0.0000000 0.7568970 0.0000000 -3.0526616 0.0000000 1.1592007 0.0000000 1.5034832 47 Sb -2.1796504 -0.0000000 -0.7568970 0.0000000 -3.0526616 0.0000000 -1.1592007 0.0000000 1.5034832 48 Sb -2.1796504 -0.0000000 -0.7568970 0.0000000 -3.0526616 0.0000000 -1.1592007 0.0000000 1.5034832 49 Sb -2.4052800 -0.0000000 0.1482551 0.0000000 -2.4427043 0.0000000 -0.0716065 0.0000000 -4.3502262 50 Sb -2.4052800 -0.0000000 0.1482551 0.0000000 -2.4427043 0.0000000 -0.0716065 0.0000000 -4.3502262 51 Sb -2.4052800 -0.0000000 -0.1482551 0.0000000 -2.4427043 0.0000000 0.0716065 0.0000000 -4.3502262 52 Sb -2.4052800 -0.0000000 -0.1482551 0.0000000 -2.4427043 0.0000000 0.0716065 0.0000000 -4.3502262 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 19, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 27, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xz) 0.00000000 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:10:32]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:10:33]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.014274929999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.292536200000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.398225650000001 Atomic positions (fractional): 1 Al 0.68488658857666 0.75000000000000 0.79581748311307 26.982 2 Al 0.31511341142334 0.25000000000000 0.20418251688693 26.982 3 Al 0.81511341142334 0.25000000000000 0.29581748311307 26.982 4 Al 0.18488658857666 0.75000000000000 0.70418251688693 26.982 5 Al 0.92483912346172 0.25000000000000 0.06201262083417 26.982 6 Al 0.07516087653828 0.75000000000000 0.93798737916583 26.982 7 Al 0.42483912346172 0.25000000000000 0.43798737916583 26.982 8 Al 0.57516087653828 0.75000000000000 0.56201262083417 26.982 9 Sr 0.16688817679109 0.48047554046046 0.53673626913456 87.620 10 Sr 0.58235980070122 0.47011166377609 0.26184525321724 87.620 11 Sr 0.91764019929878 0.52988833622391 0.76184525321724 87.620 12 Sr 0.08235980070122 0.02988833622391 0.23815474678276 87.620 13 Sr 0.83311182320890 0.98047554046046 0.46326373086544 87.620 14 Sr 0.84186228205364 0.75000000000000 0.18684764329316 87.620 15 Sr 0.33311182320890 0.51952445953954 0.03673626913456 87.620 16 Sr 0.66688817679110 0.01952445953954 0.96326373086544 87.620 17 Sr 0.16688817679109 0.01952445953954 0.53673626913456 87.620 18 Sr 0.83311182320890 0.51952445953954 0.46326373086544 87.620 19 Sr 0.66688817679110 0.48047554046046 0.96326373086544 87.620 20 Sr 0.33311182320890 0.98047554046046 0.03673626913456 87.620 21 Sr 0.91764019929878 0.97011166377609 0.76184525321724 87.620 22 Sr 0.08235980070122 0.47011166377609 0.23815474678276 87.620 23 Sr 0.41764019929878 0.52988833622391 0.73815474678276 87.620 24 Sr 0.58235980070122 0.02988833622391 0.26184525321724 87.620 25 Sr 0.65813771794636 0.25000000000000 0.68684764329316 87.620 26 Sr 0.34186228205364 0.75000000000000 0.31315235670684 87.620 27 Sr 0.15813771794636 0.25000000000000 0.81315235670684 87.620 28 Sr 0.41764019929878 0.97011166377609 0.73815474678276 87.620 29 Sb 0.64430056797094 0.75000000000000 0.37285570014764 121.760 30 Sb 0.85569943202906 0.25000000000000 0.87285570014764 121.760 31 Sb 0.14430056797094 0.75000000000000 0.12714429985236 121.760 32 Sb 0.35569943202906 0.25000000000000 0.62714429985236 121.760 33 Sb 0.67095387843236 0.94427053411549 0.66505387964032 121.760 34 Sb 0.32904612156764 0.44427053411549 0.33494612035968 121.760 35 Sb 0.17095387843236 0.55572946588451 0.83494612035968 121.760 36 Sb 0.82904612156764 0.05572946588452 0.16505387964032 121.760 37 Sb 0.32904612156764 0.05572946588452 0.33494612035968 121.760 38 Sb 0.67095387843236 0.55572946588451 0.66505387964032 121.760 39 Sb 0.82904612156764 0.44427053411549 0.16505387964032 121.760 40 Sb 0.17095387843236 0.94427053411549 0.83494612035968 121.760 41 Sb 0.34524181714495 0.75000000000000 0.56326028699119 121.760 42 Sb 0.65475818285505 0.25000000000000 0.43673971300881 121.760 43 Sb 0.84524181714495 0.75000000000000 0.93673971300881 121.760 44 Sb 0.15475818285505 0.25000000000000 0.06326028699119 121.760 45 Sb 0.54907418798436 0.75000000000000 0.12643939380069 121.760 46 Sb 0.45092581201564 0.25000000000000 0.87356060619931 121.760 47 Sb 0.04907418798436 0.75000000000000 0.37356060619931 121.760 48 Sb 0.95092581201564 0.25000000000000 0.62643939380069 121.760 49 Sb 0.99798853277465 0.75000000000000 0.58728202158615 121.760 50 Sb 0.00201146722535 0.25000000000000 0.41271797841385 121.760 51 Sb 0.49798853277465 0.75000000000000 0.91271797841385 121.760 52 Sb 0.50201146722535 0.25000000000000 0.08728202158615 121.760 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.014274929999999 0.000000000000000 0.000000000000000 b 0.000000000000000 20.585072400000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.398225650000001 Atomic positions (fractional): 1 Al 0.68488658857666 0.37500000000000 0.79581748311307 26.982 > 1 2 Al 0.68488658857666 0.87500000000000 0.79581748311307 26.982 > 1 3 Al 0.31511341142334 0.12500000000000 0.20418251688693 26.982 > 3 4 Al 0.31511341142334 0.62500000000000 0.20418251688693 26.982 > 3 5 Al 0.81511341142334 0.12500000000000 0.29581748311307 26.982 > 5 6 Al 0.81511341142334 0.62500000000000 0.29581748311307 26.982 > 5 7 Al 0.18488658857666 0.37500000000000 0.70418251688693 26.982 > 7 8 Al 0.18488658857666 0.87500000000000 0.70418251688693 26.982 > 7 9 Al 0.92483912346172 0.12500000000000 0.06201262083417 26.982 > 9 10 Al 0.92483912346172 0.62500000000000 0.06201262083417 26.982 > 9 11 Al 0.07516087653828 0.37500000000000 0.93798737916583 26.982 > 11 12 Al 0.07516087653828 0.87500000000000 0.93798737916583 26.982 > 11 13 Al 0.42483912346172 0.12500000000000 0.43798737916583 26.982 > 13 14 Al 0.42483912346172 0.62500000000000 0.43798737916583 26.982 > 13 15 Al 0.57516087653828 0.37500000000000 0.56201262083417 26.982 > 15 16 Al 0.57516087653828 0.87500000000000 0.56201262083417 26.982 > 15 17 Sr 0.16688817679109 0.24023777023023 0.53673626913456 87.620 > 17 18 Sr 0.16688817679109 0.74023777023023 0.53673626913456 87.620 > 17 19 Sr 0.58235980070122 0.23505583188804 0.26184525321724 87.620 > 19 20 Sr 0.58235980070122 0.73505583188804 0.26184525321724 87.620 > 19 21 Sr 0.91764019929878 0.26494416811196 0.76184525321724 87.620 > 21 22 Sr 0.91764019929878 0.76494416811196 0.76184525321724 87.620 > 21 23 Sr 0.08235980070122 0.01494416811196 0.23815474678276 87.620 > 23 24 Sr 0.08235980070122 0.51494416811196 0.23815474678276 87.620 > 23 25 Sr 0.83311182320890 0.49023777023023 0.46326373086544 87.620 > 25 26 Sr 0.83311182320890 0.99023777023023 0.46326373086544 87.620 > 25 27 Sr 0.84186228205364 0.37500000000000 0.18684764329316 87.620 > 27 28 Sr 0.84186228205364 0.87500000000000 0.18684764329316 87.620 > 27 29 Sr 0.33311182320890 0.25976222976977 0.03673626913456 87.620 > 29 30 Sr 0.33311182320890 0.75976222976977 0.03673626913456 87.620 > 29 31 Sr 0.66688817679110 0.00976222976977 0.96326373086544 87.620 > 31 32 Sr 0.66688817679110 0.50976222976977 0.96326373086544 87.620 > 31 33 Sr 0.16688817679109 0.00976222976977 0.53673626913456 87.620 > 33 34 Sr 0.16688817679109 0.50976222976977 0.53673626913456 87.620 > 33 35 Sr 0.83311182320890 0.25976222976977 0.46326373086544 87.620 > 35 36 Sr 0.83311182320890 0.75976222976977 0.46326373086544 87.620 > 35 37 Sr 0.66688817679110 0.24023777023023 0.96326373086544 87.620 > 37 38 Sr 0.66688817679110 0.74023777023023 0.96326373086544 87.620 > 37 39 Sr 0.33311182320890 0.49023777023023 0.03673626913456 87.620 > 39 40 Sr 0.33311182320890 0.99023777023023 0.03673626913456 87.620 > 39 41 Sr 0.91764019929878 0.48505583188804 0.76184525321724 87.620 > 41 42 Sr 0.91764019929878 0.98505583188804 0.76184525321724 87.620 > 41 43 Sr 0.08235980070122 0.23505583188804 0.23815474678276 87.620 > 43 44 Sr 0.08235980070122 0.73505583188804 0.23815474678276 87.620 > 43 45 Sr 0.41764019929878 0.26494416811196 0.73815474678276 87.620 > 45 46 Sr 0.41764019929878 0.76494416811196 0.73815474678276 87.620 > 45 47 Sr 0.58235980070122 0.01494416811196 0.26184525321724 87.620 > 47 48 Sr 0.58235980070122 0.51494416811196 0.26184525321724 87.620 > 47 49 Sr 0.65813771794636 0.12500000000000 0.68684764329316 87.620 > 49 50 Sr 0.65813771794636 0.62500000000000 0.68684764329316 87.620 > 49 51 Sr 0.34186228205364 0.37500000000000 0.31315235670684 87.620 > 51 52 Sr 0.34186228205364 0.87500000000000 0.31315235670684 87.620 > 51 53 Sr 0.15813771794636 0.12500000000000 0.81315235670684 87.620 > 53 54 Sr 0.15813771794636 0.62500000000000 0.81315235670684 87.620 > 53 55 Sr 0.41764019929878 0.48505583188804 0.73815474678276 87.620 > 55 56 Sr 0.41764019929878 0.98505583188804 0.73815474678276 87.620 > 55 57 Sb 0.64430056797094 0.37500000000000 0.37285570014764 121.760 > 57 58 Sb 0.64430056797094 0.87500000000000 0.37285570014764 121.760 > 57 59 Sb 0.85569943202906 0.12500000000000 0.87285570014764 121.760 > 59 60 Sb 0.85569943202906 0.62500000000000 0.87285570014764 121.760 > 59 61 Sb 0.14430056797094 0.37500000000000 0.12714429985236 121.760 > 61 62 Sb 0.14430056797094 0.87500000000000 0.12714429985236 121.760 > 61 63 Sb 0.35569943202906 0.12500000000000 0.62714429985236 121.760 > 63 64 Sb 0.35569943202906 0.62500000000000 0.62714429985236 121.760 > 63 65 Sb 0.67095387843236 0.47213526705774 0.66505387964032 121.760 > 65 66 Sb 0.67095387843236 0.97213526705774 0.66505387964032 121.760 > 65 67 Sb 0.32904612156764 0.22213526705774 0.33494612035968 121.760 > 67 68 Sb 0.32904612156764 0.72213526705774 0.33494612035968 121.760 > 67 69 Sb 0.17095387843236 0.27786473294226 0.83494612035968 121.760 > 69 70 Sb 0.17095387843236 0.77786473294226 0.83494612035968 121.760 > 69 71 Sb 0.82904612156764 0.02786473294226 0.16505387964032 121.760 > 71 72 Sb 0.82904612156764 0.52786473294226 0.16505387964032 121.760 > 71 73 Sb 0.32904612156764 0.02786473294226 0.33494612035968 121.760 > 73 74 Sb 0.32904612156764 0.52786473294226 0.33494612035968 121.760 > 73 75 Sb 0.67095387843236 0.27786473294226 0.66505387964032 121.760 > 75 76 Sb 0.67095387843236 0.77786473294226 0.66505387964032 121.760 > 75 77 Sb 0.82904612156764 0.22213526705774 0.16505387964032 121.760 > 77 78 Sb 0.82904612156764 0.72213526705774 0.16505387964032 121.760 > 77 79 Sb 0.17095387843236 0.47213526705774 0.83494612035968 121.760 > 79 80 Sb 0.17095387843236 0.97213526705774 0.83494612035968 121.760 > 79 81 Sb 0.34524181714495 0.37500000000000 0.56326028699119 121.760 > 81 82 Sb 0.34524181714495 0.87500000000000 0.56326028699119 121.760 > 81 83 Sb 0.65475818285505 0.12500000000000 0.43673971300881 121.760 > 83 84 Sb 0.65475818285505 0.62500000000000 0.43673971300881 121.760 > 83 85 Sb 0.84524181714495 0.37500000000000 0.93673971300881 121.760 > 85 86 Sb 0.84524181714495 0.87500000000000 0.93673971300881 121.760 > 85 87 Sb 0.15475818285505 0.12500000000000 0.06326028699119 121.760 > 87 88 Sb 0.15475818285505 0.62500000000000 0.06326028699119 121.760 > 87 89 Sb 0.54907418798436 0.37500000000000 0.12643939380069 121.760 > 89 90 Sb 0.54907418798436 0.87500000000000 0.12643939380069 121.760 > 89 91 Sb 0.45092581201564 0.12500000000000 0.87356060619931 121.760 > 91 92 Sb 0.45092581201564 0.62500000000000 0.87356060619931 121.760 > 91 93 Sb 0.04907418798436 0.37500000000000 0.37356060619931 121.760 > 93 94 Sb 0.04907418798436 0.87500000000000 0.37356060619931 121.760 > 93 95 Sb 0.95092581201564 0.12500000000000 0.62643939380069 121.760 > 95 96 Sb 0.95092581201564 0.62500000000000 0.62643939380069 121.760 > 95 97 Sb 0.99798853277465 0.37500000000000 0.58728202158615 121.760 > 97 98 Sb 0.99798853277465 0.87500000000000 0.58728202158615 121.760 > 97 99 Sb 0.00201146722535 0.12500000000000 0.41271797841385 121.760 > 99 100 Sb 0.00201146722535 0.62500000000000 0.41271797841385 121.760 > 99 101 Sb 0.49798853277465 0.37500000000000 0.91271797841385 121.760 > 101 102 Sb 0.49798853277465 0.87500000000000 0.91271797841385 121.760 > 101 103 Sb 0.50201146722535 0.12500000000000 0.08728202158615 121.760 > 103 104 Sb 0.50201146722535 0.62500000000000 0.08728202158615 121.760 > 103 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 12.5052356 0.0000000 0.0000000 0.0000000 12.6453435 0.0000000 0.0000000 0.0000000 15.8698541 -------------------------- Born effective charges -------------------------- 1 Al 1.5192961 -0.0000000 0.7278024 0.0000000 1.1646289 0.0000000 -0.8135276 0.0000000 3.1575369 2 Al 1.5192961 -0.0000000 0.7278024 0.0000000 1.1646289 0.0000000 -0.8135276 0.0000000 3.1575369 3 Al 1.5192961 -0.0000000 -0.7278024 0.0000000 1.1646289 0.0000000 0.8135276 0.0000000 3.1575369 4 Al 1.5192961 -0.0000000 -0.7278024 0.0000000 1.1646289 0.0000000 0.8135276 0.0000000 3.1575369 5 Al 2.9563522 -0.0000000 -0.5089482 0.0000000 1.6580249 0.0000000 0.4013257 0.0000000 3.1573789 6 Al 2.9563522 -0.0000000 -0.5089482 0.0000000 1.6580249 0.0000000 0.4013257 0.0000000 3.1573789 7 Al 2.9563522 -0.0000000 0.5089482 0.0000000 1.6580249 0.0000000 -0.4013257 0.0000000 3.1573789 8 Al 2.9563522 -0.0000000 0.5089482 0.0000000 1.6580249 0.0000000 -0.4013257 0.0000000 3.1573789 9 Sr 2.3956821 0.4352404 0.1090710 -0.1706238 3.0796812 0.3082349 0.0614424 -0.2047773 2.2975323 10 Sr 2.1651581 0.3789908 0.0719131 0.0312493 2.4038800 0.0573575 0.0291836 0.2177546 1.7678831 11 Sr 2.1651581 0.3789908 -0.0719131 0.0312493 2.4038800 -0.0573575 -0.0291836 -0.2177546 1.7678831 12 Sr 2.1651581 -0.3789908 -0.0719131 -0.0312493 2.4038800 0.0573575 -0.0291836 0.2177546 1.7678831 13 Sr 2.3956821 -0.4352404 0.1090710 0.1706238 3.0796812 -0.3082349 0.0614424 0.2047773 2.2975323 14 Sr 2.4926698 -0.0000000 0.0713406 0.0000000 2.0908063 0.0000000 0.0130925 0.0000000 1.9333338 15 Sr 2.3956821 0.4352404 -0.1090710 -0.1706238 3.0796812 -0.3082349 -0.0614424 0.2047773 2.2975323 16 Sr 2.3956821 -0.4352404 -0.1090710 0.1706238 3.0796812 0.3082349 -0.0614424 -0.2047773 2.2975323 17 Sr 2.3956821 -0.4352404 0.1090710 0.1706238 3.0796812 -0.3082349 0.0614424 0.2047773 2.2975323 18 Sr 2.3956821 0.4352404 0.1090710 -0.1706238 3.0796812 0.3082349 0.0614424 -0.2047773 2.2975323 19 Sr 2.3956821 0.4352404 -0.1090710 -0.1706238 3.0796812 -0.3082349 -0.0614424 0.2047773 2.2975323 20 Sr 2.3956821 -0.4352404 -0.1090710 0.1706238 3.0796812 0.3082349 -0.0614424 -0.2047773 2.2975323 21 Sr 2.1651581 -0.3789908 -0.0719131 -0.0312493 2.4038800 0.0573575 -0.0291836 0.2177546 1.7678831 22 Sr 2.1651581 0.3789908 -0.0719131 0.0312493 2.4038800 -0.0573575 -0.0291836 -0.2177546 1.7678831 23 Sr 2.1651581 0.3789908 0.0719131 0.0312493 2.4038800 0.0573575 0.0291836 0.2177546 1.7678831 24 Sr 2.1651581 -0.3789908 0.0719131 -0.0312493 2.4038800 -0.0573575 0.0291836 -0.2177546 1.7678831 25 Sr 2.4926698 -0.0000000 -0.0713406 0.0000000 2.0908063 0.0000000 -0.0130925 0.0000000 1.9333338 26 Sr 2.4926698 -0.0000000 -0.0713406 0.0000000 2.0908063 0.0000000 -0.0130925 0.0000000 1.9333338 27 Sr 2.4926698 -0.0000000 0.0713406 0.0000000 2.0908063 0.0000000 0.0130925 0.0000000 1.9333338 28 Sr 2.1651581 -0.3789908 0.0719131 -0.0312493 2.4038800 -0.0573575 0.0291836 -0.2177546 1.7678831 29 Sb -2.8034971 -0.0000000 0.1973073 0.0000000 -2.8080833 0.0000000 1.0551541 0.0000000 -4.1726410 30 Sb -2.8034971 -0.0000000 -0.1973073 0.0000000 -2.8080833 0.0000000 -1.0551541 0.0000000 -4.1726410 31 Sb -2.8034971 -0.0000000 -0.1973073 0.0000000 -2.8080833 0.0000000 -1.0551541 0.0000000 -4.1726410 32 Sb -2.8034971 -0.0000000 0.1973073 0.0000000 -2.8080833 0.0000000 1.0551541 0.0000000 -4.1726410 33 Sb -2.8274795 -0.2877221 -0.3868449 -0.4197968 -2.6224907 -0.2513983 -0.0815441 -0.3547194 -3.1151941 34 Sb -2.8274795 0.2877221 -0.3868449 0.4197968 -2.6224907 0.2513983 -0.0815441 0.3547194 -3.1151941 35 Sb -2.8274795 0.2877221 0.3868449 0.4197968 -2.6224907 -0.2513983 0.0815441 -0.3547194 -3.1151941 36 Sb -2.8274795 -0.2877221 0.3868449 -0.4197968 -2.6224907 0.2513983 0.0815441 0.3547194 -3.1151941 37 Sb -2.8274795 -0.2877221 -0.3868449 -0.4197968 -2.6224907 -0.2513983 -0.0815441 -0.3547194 -3.1151941 38 Sb -2.8274795 0.2877221 -0.3868449 0.4197968 -2.6224907 0.2513983 -0.0815441 0.3547194 -3.1151941 39 Sb -2.8274795 0.2877221 0.3868449 0.4197968 -2.6224907 -0.2513983 0.0815441 -0.3547194 -3.1151941 40 Sb -2.8274795 -0.2877221 0.3868449 -0.4197968 -2.6224907 0.2513983 0.0815441 0.3547194 -3.1151941 41 Sb -3.0466122 -0.0000000 0.4089699 0.0000000 -2.3321521 0.0000000 0.2416738 0.0000000 -3.1293085 42 Sb -3.0466122 -0.0000000 0.4089699 0.0000000 -2.3321521 0.0000000 0.2416738 0.0000000 -3.1293085 43 Sb -3.0466122 -0.0000000 -0.4089699 0.0000000 -2.3321521 0.0000000 -0.2416738 0.0000000 -3.1293085 44 Sb -3.0466122 -0.0000000 -0.4089699 0.0000000 -2.3321521 0.0000000 -0.2416738 0.0000000 -3.1293085 45 Sb -2.1796504 -0.0000000 0.7568970 0.0000000 -3.0526616 0.0000000 1.1592007 0.0000000 1.5034832 46 Sb -2.1796504 -0.0000000 0.7568970 0.0000000 -3.0526616 0.0000000 1.1592007 0.0000000 1.5034832 47 Sb -2.1796504 -0.0000000 -0.7568970 0.0000000 -3.0526616 0.0000000 -1.1592007 0.0000000 1.5034832 48 Sb -2.1796504 -0.0000000 -0.7568970 0.0000000 -3.0526616 0.0000000 -1.1592007 0.0000000 1.5034832 49 Sb -2.4052800 -0.0000000 0.1482551 0.0000000 -2.4427043 0.0000000 -0.0716065 0.0000000 -4.3502262 50 Sb -2.4052800 -0.0000000 0.1482551 0.0000000 -2.4427043 0.0000000 -0.0716065 0.0000000 -4.3502262 51 Sb -2.4052800 -0.0000000 -0.1482551 0.0000000 -2.4427043 0.0000000 0.0716065 0.0000000 -4.3502262 52 Sb -2.4052800 -0.0000000 -0.1482551 0.0000000 -2.4427043 0.0000000 0.0716065 0.0000000 -4.3502262 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 5 4 ] 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: 0.35, Number of G-points: 311, Lambda: 0.14 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/27) ======================= 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 27 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 0.921 ( 0.000 0.000 0.000) 0.000 1.000 ( 0.000 0.000 0.000) 0.000 1.118 ( 0.000 0.000 0.000) 0.000 1.172 ( 0.000 0.000 0.000) 0.000 1.214 ( 0.000 0.000 0.000) 0.000 1.350 ( 0.000 0.000 0.000) 0.000 1.373 ( 0.000 0.000 0.000) 0.000 1.437 ( 0.000 0.000 0.000) 0.000 1.483 ( 0.000 0.000 0.000) 0.000 1.514 ( 0.000 0.000 0.000) 0.000 1.521 ( 0.000 0.000 0.000) 0.000 1.571 ( 0.000 0.000 0.000) 0.000 1.609 ( 0.000 0.000 0.000) 0.000 1.630 ( 0.000 0.000 0.000) 0.000 1.634 ( 0.000 0.000 0.000) 0.000 1.645 ( 0.000 0.000 0.000) 0.000 1.743 ( 0.000 0.000 0.000) 0.000 1.751 ( 0.000 0.000 0.000) 0.000 1.763 ( 0.000 0.000 0.000) 0.000 1.763 ( 0.000 0.000 0.000) 0.000 1.797 ( 0.000 0.000 0.000) 0.000 1.799 ( 0.000 0.000 0.000) 0.000 1.841 ( 0.000 0.000 0.000) 0.000 1.858 ( 0.000 0.000 0.000) 0.000 1.880 ( 0.000 0.000 0.000) 0.000 1.957 ( 0.000 0.000 0.000) 0.000 1.976 ( 0.000 0.000 0.000) 0.000 2.006 ( 0.000 0.000 0.000) 0.000 2.011 ( 0.000 0.000 0.000) 0.000 2.022 ( 0.000 0.000 0.000) 0.000 2.025 ( 0.000 0.000 0.000) 0.000 2.032 ( 0.000 0.000 0.000) 0.000 2.058 ( 0.000 0.000 0.000) 0.000 2.100 ( 0.000 0.000 0.000) 0.000 2.109 ( 0.000 0.000 0.000) 0.000 2.124 ( 0.000 0.000 0.000) 0.000 2.126 ( 0.000 0.000 0.000) 0.000 2.157 ( 0.000 0.000 0.000) 0.000 2.162 ( 0.000 0.000 0.000) 0.000 2.179 ( 0.000 0.000 0.000) 0.000 2.200 ( 0.000 0.000 0.000) 0.000 2.254 ( 0.000 0.000 0.000) 0.000 2.293 ( 0.000 0.000 0.000) 0.000 2.307 ( 0.000 0.000 0.000) 0.000 2.309 ( 0.000 0.000 0.000) 0.000 2.326 ( 0.000 0.000 0.000) 0.000 2.328 ( 0.000 0.000 0.000) 0.000 2.339 ( 0.000 0.000 0.000) 0.000 2.404 ( 0.000 0.000 0.000) 0.000 2.404 ( 0.000 0.000 0.000) 0.000 2.421 ( 0.000 0.000 0.000) 0.000 2.430 ( 0.000 0.000 0.000) 0.000 2.451 ( 0.000 0.000 0.000) 0.000 2.470 ( 0.000 0.000 0.000) 0.000 2.519 ( 0.000 0.000 0.000) 0.000 2.537 ( 0.000 0.000 0.000) 0.000 2.575 ( 0.000 0.000 0.000) 0.000 2.586 ( 0.000 0.000 0.000) 0.000 2.654 ( 0.000 0.000 0.000) 0.000 2.679 ( 0.000 0.000 0.000) 0.000 2.687 ( 0.000 0.000 0.000) 0.000 2.689 ( 0.000 0.000 0.000) 0.000 2.696 ( 0.000 0.000 0.000) 0.000 2.717 ( 0.000 0.000 0.000) 0.000 2.746 ( 0.000 0.000 0.000) 0.000 2.758 ( 0.000 0.000 0.000) 0.000 2.768 ( 0.000 0.000 0.000) 0.000 2.839 ( 0.000 0.000 0.000) 0.000 2.842 ( 0.000 0.000 0.000) 0.000 2.860 ( 0.000 0.000 0.000) 0.000 2.868 ( 0.000 0.000 0.000) 0.000 2.869 ( 0.000 0.000 0.000) 0.000 2.873 ( 0.000 0.000 0.000) 0.000 2.899 ( 0.000 0.000 0.000) 0.000 2.949 ( 0.000 0.000 0.000) 0.000 2.970 ( 0.000 0.000 0.000) 0.000 2.986 ( 0.000 0.000 0.000) 0.000 2.990 ( 0.000 0.000 0.000) 0.000 3.034 ( 0.000 0.000 0.000) 0.000 3.035 ( 0.000 0.000 0.000) 0.000 3.086 ( 0.000 0.000 0.000) 0.000 3.089 ( 0.000 0.000 0.000) 0.000 3.120 ( 0.000 0.000 0.000) 0.000 3.238 ( 0.000 0.000 0.000) 0.000 3.245 ( 0.000 0.000 0.000) 0.000 3.258 ( 0.000 0.000 0.000) 0.000 3.306 ( 0.000 0.000 0.000) 0.000 3.308 ( 0.000 0.000 0.000) 0.000 3.343 ( 0.000 0.000 0.000) 0.000 3.411 ( 0.000 0.000 0.000) 0.000 3.436 ( 0.000 0.000 0.000) 0.000 3.449 ( 0.000 0.000 0.000) 0.000 3.460 ( 0.000 0.000 0.000) 0.000 3.480 ( 0.000 0.000 0.000) 0.000 3.522 ( 0.000 0.000 0.000) 0.000 3.600 ( 0.000 0.000 0.000) 0.000 3.619 ( 0.000 0.000 0.000) 0.000 3.657 ( 0.000 0.000 0.000) 0.000 3.682 ( 0.000 0.000 0.000) 0.000 3.688 ( 0.000 0.000 0.000) 0.000 3.697 ( 0.000 0.000 0.000) 0.000 3.704 ( 0.000 0.000 0.000) 0.000 3.715 ( 0.000 0.000 0.000) 0.000 3.744 ( 0.000 0.000 0.000) 0.000 3.794 ( 0.000 0.000 0.000) 0.000 3.851 ( 0.000 0.000 0.000) 0.000 3.950 ( 0.000 0.000 0.000) 0.000 3.963 ( 0.000 0.000 0.000) 0.000 3.987 ( 0.000 0.000 0.000) 0.000 4.008 ( 0.000 0.000 0.000) 0.000 4.016 ( 0.000 0.000 0.000) 0.000 4.051 ( 0.000 0.000 0.000) 0.000 4.108 ( 0.000 0.000 0.000) 0.000 4.125 ( 0.000 0.000 0.000) 0.000 4.227 ( 0.000 0.000 0.000) 0.000 4.347 ( 0.000 0.000 0.000) 0.000 4.425 ( 0.000 0.000 0.000) 0.000 4.439 ( 0.000 0.000 0.000) 0.000 4.465 ( 0.000 0.000 0.000) 0.000 4.500 ( 0.000 0.000 0.000) 0.000 4.530 ( 0.000 0.000 0.000) 0.000 4.644 ( 0.000 0.000 0.000) 0.000 4.653 ( 0.000 0.000 0.000) 0.000 4.777 ( 0.000 0.000 0.000) 0.000 4.783 ( 0.000 0.000 0.000) 0.000 4.875 ( 0.000 0.000 0.000) 0.000 4.927 ( 0.000 0.000 0.000) 0.000 5.037 ( 0.000 0.000 0.000) 0.000 5.077 ( 0.000 0.000 0.000) 0.000 7.326 ( 0.000 0.000 0.000) 0.000 7.356 ( 0.000 0.000 0.000) 0.000 7.425 ( 0.000 0.000 0.000) 0.000 7.451 ( 0.000 0.000 0.000) 0.000 7.459 ( 0.000 0.000 0.000) 0.000 7.477 ( 0.000 0.000 0.000) 0.000 7.479 ( 0.000 0.000 0.000) 0.000 7.534 ( 0.000 0.000 0.000) 0.000 7.557 ( 0.000 0.000 0.000) 0.000 7.597 ( 0.000 0.000 0.000) 0.000 7.602 ( 0.000 0.000 0.000) 0.000 7.742 ( 0.000 0.000 0.000) 0.000 8.393 ( 0.000 0.000 0.000) 0.000 8.418 ( 0.000 0.000 0.000) 0.000 8.470 ( 0.000 0.000 0.000) 0.000 8.497 ( 0.000 0.000 0.000) 0.000 8.870 ( 0.000 0.000 0.000) 0.000 8.887 ( 0.000 0.000 0.000) 0.000 9.100 ( 0.000 0.000 0.000) 0.000 9.143 ( 0.000 0.000 0.000) 0.000 9.178 ( 0.000 0.000 0.000) 0.000 9.293 ( 0.000 0.000 0.000) 0.000 9.338 ( 0.000 0.000 0.000) 0.000 9.371 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/27) ======================= q-point: ( 0.25 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.402 ( 18.730 0.000 0.000) 18.730 0.405 ( 19.009 0.000 0.000) 19.009 0.740 ( 31.339 0.000 0.000) 31.339 0.958 ( 3.267 0.000 0.000) 3.267 1.032 ( 3.156 0.000 0.000) 3.156 1.092 ( -2.920 0.000 0.000) 2.920 1.100 ( -7.980 0.000 0.000) 7.980 1.120 ( -13.211 0.000 0.000) 13.211 1.267 ( 2.462 0.000 0.000) 2.462 1.282 ( -3.600 0.000 0.000) 3.600 1.392 ( -2.383 0.000 0.000) 2.383 1.450 ( -5.433 0.000 0.000) 5.433 1.500 ( -4.926 0.000 0.000) 4.926 1.556 ( 2.851 0.000 0.000) 2.851 1.574 ( 1.426 0.000 0.000) 1.426 1.627 ( -2.166 0.000 0.000) 2.166 1.647 ( -0.295 0.000 0.000) 0.295 1.679 ( -2.731 0.000 0.000) 2.731 1.699 ( -4.858 0.000 0.000) 4.858 1.706 ( 5.361 0.000 0.000) 5.361 1.717 ( 5.931 0.000 0.000) 5.931 1.783 ( 0.130 0.000 0.000) 0.130 1.804 ( -5.465 0.000 0.000) 5.465 1.815 ( 4.739 0.000 0.000) 4.739 1.838 ( 2.885 0.000 0.000) 2.885 1.854 ( 1.413 0.000 0.000) 1.413 1.869 ( -0.730 0.000 0.000) 0.730 1.901 ( 5.093 0.000 0.000) 5.093 1.903 ( 1.296 0.000 0.000) 1.296 1.938 ( -4.345 0.000 0.000) 4.345 1.960 ( 0.123 0.000 0.000) 0.123 1.990 ( -4.860 0.000 0.000) 4.860 2.010 ( 0.093 0.000 0.000) 0.093 2.013 ( 3.591 0.000 0.000) 3.591 2.019 ( -1.467 0.000 0.000) 1.467 2.108 ( 1.459 0.000 0.000) 1.459 2.115 ( -5.697 0.000 0.000) 5.697 2.127 ( 1.256 0.000 0.000) 1.256 2.135 ( -3.135 0.000 0.000) 3.135 2.135 ( 1.379 0.000 0.000) 1.379 2.138 ( 0.330 0.000 0.000) 0.330 2.172 ( 2.608 0.000 0.000) 2.608 2.200 ( -0.210 0.000 0.000) 0.210 2.204 ( 0.742 0.000 0.000) 0.742 2.253 ( -2.222 0.000 0.000) 2.222 2.268 ( 9.473 0.000 0.000) 9.473 2.284 ( -0.884 0.000 0.000) 0.884 2.291 ( -3.589 0.000 0.000) 3.589 2.298 ( -3.008 0.000 0.000) 3.008 2.365 ( 3.540 0.000 0.000) 3.540 2.402 ( -1.976 0.000 0.000) 1.976 2.409 ( -1.421 0.000 0.000) 1.421 2.426 ( 4.926 0.000 0.000) 4.926 2.441 ( 1.370 0.000 0.000) 1.370 2.462 ( 2.154 0.000 0.000) 2.154 2.467 ( 2.968 0.000 0.000) 2.968 2.489 ( 4.685 0.000 0.000) 4.685 2.501 ( -2.559 0.000 0.000) 2.559 2.571 ( 4.750 0.000 0.000) 4.750 2.574 ( -0.301 0.000 0.000) 0.301 2.605 ( 1.893 0.000 0.000) 1.893 2.638 ( -1.671 0.000 0.000) 1.671 2.678 ( -0.852 0.000 0.000) 0.852 2.679 ( 0.106 0.000 0.000) 0.106 2.689 ( 0.144 0.000 0.000) 0.144 2.706 ( 1.036 0.000 0.000) 1.036 2.727 ( 0.830 0.000 0.000) 0.830 2.743 ( -2.256 0.000 0.000) 2.256 2.772 ( 0.785 0.000 0.000) 0.785 2.787 ( -1.563 0.000 0.000) 1.563 2.819 ( -2.154 0.000 0.000) 2.154 2.823 ( -4.897 0.000 0.000) 4.897 2.824 ( -6.168 0.000 0.000) 6.168 2.834 ( -0.907 0.000 0.000) 0.907 2.853 ( -2.818 0.000 0.000) 2.818 2.932 ( 1.770 0.000 0.000) 1.770 2.937 ( -6.085 0.000 0.000) 6.085 2.975 ( -8.611 0.000 0.000) 8.611 2.990 ( 1.011 0.000 0.000) 1.011 2.997 ( 2.429 0.000 0.000) 2.429 3.034 ( 0.611 0.000 0.000) 0.611 3.038 ( 2.514 0.000 0.000) 2.514 3.043 ( 6.376 0.000 0.000) 6.376 3.092 ( 0.391 0.000 0.000) 0.391 3.100 ( 0.880 0.000 0.000) 0.880 3.139 ( -1.495 0.000 0.000) 1.495 3.167 ( -1.287 0.000 0.000) 1.287 3.221 ( -7.660 0.000 0.000) 7.660 3.268 ( -2.189 0.000 0.000) 2.189 3.271 ( -3.622 0.000 0.000) 3.622 3.290 ( -3.094 0.000 0.000) 3.094 3.317 ( -2.436 0.000 0.000) 2.436 3.359 ( -0.097 0.000 0.000) 0.097 3.392 ( -2.596 0.000 0.000) 2.596 3.407 ( -0.486 0.000 0.000) 0.486 3.470 ( 0.094 0.000 0.000) 0.094 3.490 ( -1.175 0.000 0.000) 1.175 3.508 ( -1.146 0.000 0.000) 1.146 3.604 ( -1.759 0.000 0.000) 1.759 3.617 ( -2.098 0.000 0.000) 2.098 3.627 ( 2.288 0.000 0.000) 2.288 3.637 ( 1.067 0.000 0.000) 1.067 3.698 ( 0.963 0.000 0.000) 0.963 3.715 ( -0.029 0.000 0.000) 0.029 3.731 ( 1.408 0.000 0.000) 1.408 3.752 ( 0.193 0.000 0.000) 0.193 3.758 ( 1.616 0.000 0.000) 1.616 3.783 ( -0.936 0.000 0.000) 0.936 3.863 ( 1.382 0.000 0.000) 1.382 3.914 ( -3.239 0.000 0.000) 3.239 3.926 ( -2.027 0.000 0.000) 2.027 3.943 ( -2.407 0.000 0.000) 2.407 4.142 ( 11.011 0.000 0.000) 11.011 4.154 ( 4.593 0.000 0.000) 4.593 4.156 ( 10.517 0.000 0.000) 10.517 4.186 ( 4.529 0.000 0.000) 4.529 4.201 ( 5.353 0.000 0.000) 5.353 4.273 ( 2.280 0.000 0.000) 2.280 4.352 ( 0.493 0.000 0.000) 0.493 4.400 ( -1.855 0.000 0.000) 1.855 4.423 ( -0.196 0.000 0.000) 0.196 4.447 ( -2.716 0.000 0.000) 2.716 4.533 ( 4.739 0.000 0.000) 4.739 4.555 ( -7.118 0.000 0.000) 7.118 4.576 ( -7.027 0.000 0.000) 7.027 4.604 ( 5.483 0.000 0.000) 5.483 4.749 ( -3.312 0.000 0.000) 3.312 4.857 ( -4.101 0.000 0.000) 4.101 4.916 ( 3.074 0.000 0.000) 3.074 4.966 ( 2.897 0.000 0.000) 2.897 5.021 ( -1.455 0.000 0.000) 1.455 5.063 ( -1.293 0.000 0.000) 1.293 7.392 ( 3.254 0.000 0.000) 3.254 7.441 ( 1.485 0.000 0.000) 1.485 7.448 ( 0.079 0.000 0.000) 0.079 7.465 ( -0.379 0.000 0.000) 0.379 7.477 ( 1.234 0.000 0.000) 1.234 7.492 ( 1.389 0.000 0.000) 1.389 7.526 ( -0.741 0.000 0.000) 0.741 7.533 ( -2.069 0.000 0.000) 2.069 7.565 ( -3.283 0.000 0.000) 3.283 7.576 ( -1.817 0.000 0.000) 1.817 7.682 ( 0.708 0.000 0.000) 0.708 7.730 ( -1.055 0.000 0.000) 1.055 8.396 ( 0.285 0.000 0.000) 0.285 8.415 ( -0.322 0.000 0.000) 0.322 8.496 ( -0.063 0.000 0.000) 0.063 8.498 ( -0.023 0.000 0.000) 0.023 8.907 ( 3.293 0.000 0.000) 3.293 8.929 ( 3.684 0.000 0.000) 3.684 9.069 ( -2.877 0.000 0.000) 2.877 9.109 ( -3.167 0.000 0.000) 3.167 9.195 ( 1.499 0.000 0.000) 1.499 9.275 ( -1.584 0.000 0.000) 1.584 9.343 ( 0.387 0.000 0.000) 0.387 9.366 ( -0.451 0.000 0.000) 0.451 ======================= Grid point 2 (3/27) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.763 ( -15.381 0.000 0.000) 15.381 0.763 ( 15.381 0.000 0.000) 15.381 0.784 ( -17.289 0.000 0.000) 17.289 0.784 ( 17.289 0.000 0.000) 17.289 1.036 ( -3.655 0.000 0.000) 3.655 1.036 ( 3.655 0.000 0.000) 3.655 1.140 ( -7.320 0.000 0.000) 7.320 1.140 ( 7.320 0.000 0.000) 7.320 1.342 ( -4.473 0.000 0.000) 4.473 1.342 ( 4.473 0.000 0.000) 4.473 1.405 ( -19.487 0.000 0.000) 19.487 1.405 ( 19.487 0.000 0.000) 19.487 1.419 ( -5.508 0.000 0.000) 5.508 1.419 ( 5.508 0.000 0.000) 5.508 1.613 ( -3.025 0.000 0.000) 3.025 1.613 ( 3.025 0.000 0.000) 3.025 1.617 ( -2.954 0.000 0.000) 2.954 1.617 ( 2.954 0.000 0.000) 2.954 1.666 ( -4.265 0.000 0.000) 4.265 1.666 ( 4.265 0.000 0.000) 4.265 1.781 ( -0.779 0.000 0.000) 0.779 1.781 ( 0.779 0.000 0.000) 0.779 1.804 ( -4.679 0.000 0.000) 4.679 1.804 ( 4.679 0.000 0.000) 4.679 1.852 ( -0.352 0.000 0.000) 0.352 1.852 ( 0.352 0.000 0.000) 0.352 1.903 ( -1.992 0.000 0.000) 1.992 1.903 ( 1.992 0.000 0.000) 1.992 1.920 ( -4.127 0.000 0.000) 4.127 1.920 ( 4.127 0.000 0.000) 4.127 1.991 ( -4.717 0.000 0.000) 4.717 1.991 ( 4.717 0.000 0.000) 4.717 2.008 ( -0.665 0.000 0.000) 0.665 2.008 ( 0.665 0.000 0.000) 0.665 2.073 ( -2.579 0.000 0.000) 2.579 2.073 ( 2.579 0.000 0.000) 2.579 2.108 ( -0.462 0.000 0.000) 0.462 2.108 ( 0.462 0.000 0.000) 0.462 2.160 ( -3.872 0.000 0.000) 3.872 2.160 ( 3.872 0.000 0.000) 3.872 2.177 ( -2.045 0.000 0.000) 2.045 2.177 ( 2.045 0.000 0.000) 2.045 2.202 ( -4.312 0.000 0.000) 4.312 2.202 ( 4.312 0.000 0.000) 4.312 2.223 ( -1.022 0.000 0.000) 1.022 2.223 ( 1.022 0.000 0.000) 1.022 2.258 ( -1.233 0.000 0.000) 1.233 2.258 ( 1.233 0.000 0.000) 1.233 2.367 ( -1.503 0.000 0.000) 1.503 2.367 ( 1.503 0.000 0.000) 1.503 2.441 ( -1.875 0.000 0.000) 1.875 2.441 ( 1.875 0.000 0.000) 1.875 2.451 ( -3.379 0.000 0.000) 3.379 2.451 ( 3.379 0.000 0.000) 3.379 2.477 ( -1.211 0.000 0.000) 1.211 2.477 ( 1.211 0.000 0.000) 1.211 2.560 ( -5.834 0.000 0.000) 5.834 2.560 ( 5.834 0.000 0.000) 5.834 2.611 ( -3.387 0.000 0.000) 3.387 2.611 ( 3.387 0.000 0.000) 3.387 2.633 ( -3.303 0.000 0.000) 3.303 2.633 ( 3.303 0.000 0.000) 3.303 2.654 ( -6.698 0.000 0.000) 6.698 2.654 ( 6.698 0.000 0.000) 6.698 2.699 ( -2.504 0.000 0.000) 2.504 2.699 ( 2.504 0.000 0.000) 2.504 2.727 ( -6.036 0.000 0.000) 6.036 2.727 ( 6.036 0.000 0.000) 6.036 2.756 ( -2.986 0.000 0.000) 2.986 2.756 ( 2.986 0.000 0.000) 2.986 2.769 ( -0.042 0.000 0.000) 0.042 2.769 ( 0.042 0.000 0.000) 0.042 2.774 ( -1.246 0.000 0.000) 1.246 2.774 ( 1.246 0.000 0.000) 1.246 2.838 ( -6.509 0.000 0.000) 6.509 2.838 ( 6.509 0.000 0.000) 6.509 2.866 ( -3.482 0.000 0.000) 3.482 2.866 ( 3.482 0.000 0.000) 3.482 3.034 ( -0.178 0.000 0.000) 0.178 3.034 ( 0.178 0.000 0.000) 0.178 3.068 ( -2.908 0.000 0.000) 2.908 3.068 ( 2.908 0.000 0.000) 2.908 3.097 ( -1.646 0.000 0.000) 1.646 3.097 ( 1.646 0.000 0.000) 1.646 3.114 ( -2.327 0.000 0.000) 2.327 3.114 ( 2.327 0.000 0.000) 2.327 3.175 ( -5.740 0.000 0.000) 5.740 3.175 ( 5.740 0.000 0.000) 5.740 3.193 ( -4.830 0.000 0.000) 4.830 3.193 ( 4.830 0.000 0.000) 4.830 3.278 ( -1.246 0.000 0.000) 1.246 3.278 ( 1.246 0.000 0.000) 1.246 3.386 ( -1.561 0.000 0.000) 1.561 3.386 ( 1.561 0.000 0.000) 1.561 3.415 ( -4.400 0.000 0.000) 4.400 3.415 ( 4.400 0.000 0.000) 4.400 3.483 ( -1.091 0.000 0.000) 1.091 3.483 ( 1.091 0.000 0.000) 1.091 3.590 ( -0.251 0.000 0.000) 0.251 3.590 ( 0.251 0.000 0.000) 0.251 3.665 ( -0.129 0.000 0.000) 0.129 3.665 ( 0.129 0.000 0.000) 0.129 3.712 ( -0.355 0.000 0.000) 0.355 3.712 ( 0.355 0.000 0.000) 0.355 3.758 ( -1.339 0.000 0.000) 1.339 3.758 ( 1.339 0.000 0.000) 1.339 3.765 ( -0.719 0.000 0.000) 0.719 3.765 ( 0.719 0.000 0.000) 0.719 3.879 ( -0.018 0.000 0.000) 0.018 3.879 ( 0.018 0.000 0.000) 0.018 3.904 ( -1.041 0.000 0.000) 1.041 3.904 ( 1.041 0.000 0.000) 1.041 4.236 ( -2.329 0.000 0.000) 2.329 4.236 ( 2.329 0.000 0.000) 2.329 4.268 ( -2.493 0.000 0.000) 2.493 4.268 ( 2.493 0.000 0.000) 2.493 4.368 ( -1.246 0.000 0.000) 1.246 4.368 ( 1.246 0.000 0.000) 1.246 4.373 ( -10.195 0.000 0.000) 10.195 4.373 ( 10.195 0.000 0.000) 10.195 4.386 ( -10.735 0.000 0.000) 10.735 4.386 ( 10.735 0.000 0.000) 10.735 4.418 ( -0.053 0.000 0.000) 0.053 4.418 ( 0.053 0.000 0.000) 0.053 4.650 ( -5.816 0.000 0.000) 5.816 4.650 ( 5.816 0.000 0.000) 5.816 4.740 ( -6.780 0.000 0.000) 6.780 4.740 ( 6.780 0.000 0.000) 6.780 4.978 ( -2.630 0.000 0.000) 2.630 4.978 ( 2.630 0.000 0.000) 2.630 5.024 ( -2.428 0.000 0.000) 2.428 5.024 ( 2.428 0.000 0.000) 2.428 7.454 ( -0.376 0.000 0.000) 0.376 7.454 ( 0.376 0.000 0.000) 0.376 7.478 ( -4.383 0.000 0.000) 4.383 7.478 ( 4.383 0.000 0.000) 4.383 7.483 ( -2.451 0.000 0.000) 2.451 7.483 ( 2.451 0.000 0.000) 2.451 7.505 ( -1.170 0.000 0.000) 1.170 7.505 ( 1.170 0.000 0.000) 1.170 7.531 ( -2.237 0.000 0.000) 2.237 7.531 ( 2.237 0.000 0.000) 2.237 7.704 ( -1.281 0.000 0.000) 1.281 7.704 ( 1.281 0.000 0.000) 1.281 8.405 ( -0.559 0.000 0.000) 0.559 8.405 ( 0.559 0.000 0.000) 0.559 8.496 ( -0.095 0.000 0.000) 0.095 8.496 ( 0.095 0.000 0.000) 0.095 8.991 ( -4.324 0.000 0.000) 4.324 8.991 ( 4.324 0.000 0.000) 4.324 9.022 ( -4.793 0.000 0.000) 4.793 9.022 ( 4.793 0.000 0.000) 4.793 9.235 ( -2.149 0.000 0.000) 2.149 9.235 ( 2.149 0.000 0.000) 2.149 9.354 ( -0.648 0.000 0.000) 0.648 9.354 ( 0.648 0.000 0.000) 0.648 ======================= Grid point 5 (4/27) ======================= q-point: ( 0.00 0.20 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.282 ( 0.000 14.516 0.000) 14.516 0.385 ( 0.000 19.546 0.000) 19.546 0.801 ( 0.000 39.129 0.000) 39.129 0.941 ( 0.000 -5.626 0.000) 5.626 1.077 ( 0.000 12.196 0.000) 12.196 1.140 ( 0.000 1.772 0.000) 1.772 1.192 ( 0.000 1.169 0.000) 1.169 1.238 ( 0.000 1.374 0.000) 1.374 1.333 ( 0.000 -5.764 0.000) 5.764 1.408 ( 0.000 4.926 0.000) 4.926 1.424 ( 0.000 -1.049 0.000) 1.049 1.433 ( 0.000 -3.790 0.000) 3.790 1.521 ( 0.000 4.057 0.000) 4.057 1.559 ( 0.000 -3.775 0.000) 3.775 1.563 ( 0.000 -4.338 0.000) 4.338 1.571 ( 0.000 3.128 0.000) 3.128 1.583 ( 0.000 1.633 0.000) 1.633 1.670 ( 0.000 -4.867 0.000) 4.867 1.739 ( 0.000 6.466 0.000) 6.466 1.746 ( 0.000 3.944 0.000) 3.944 1.782 ( 0.000 2.005 0.000) 2.005 1.787 ( 0.000 2.581 0.000) 2.581 1.809 ( 0.000 2.053 0.000) 2.053 1.834 ( 0.000 -0.006 0.000) 0.006 1.865 ( 0.000 1.636 0.000) 1.636 1.887 ( 0.000 5.593 0.000) 5.593 1.933 ( 0.000 2.668 0.000) 2.668 1.934 ( 0.000 10.263 0.000) 10.263 1.943 ( 0.000 -3.475 0.000) 3.475 1.969 ( 0.000 -2.618 0.000) 2.618 1.988 ( 0.000 -0.627 0.000) 0.627 2.026 ( 0.000 1.884 0.000) 1.884 2.047 ( 0.000 2.789 0.000) 2.789 2.051 ( 0.000 -0.647 0.000) 0.647 2.061 ( 0.000 1.718 0.000) 1.718 2.070 ( 0.000 9.266 0.000) 9.266 2.090 ( 0.000 1.251 0.000) 1.251 2.092 ( 0.000 -1.284 0.000) 1.284 2.112 ( 0.000 -1.111 0.000) 1.111 2.154 ( 0.000 2.103 0.000) 2.103 2.170 ( 0.000 0.594 0.000) 0.594 2.195 ( 0.000 1.021 0.000) 1.021 2.227 ( 0.000 4.633 0.000) 4.633 2.243 ( 0.000 -0.363 0.000) 0.363 2.267 ( 0.000 4.046 0.000) 4.046 2.278 ( 0.000 4.046 0.000) 4.046 2.286 ( 0.000 -1.039 0.000) 1.039 2.292 ( 0.000 0.506 0.000) 0.506 2.347 ( 0.000 2.438 0.000) 2.438 2.370 ( 0.000 3.010 0.000) 3.010 2.378 ( 0.000 0.960 0.000) 0.960 2.433 ( 0.000 1.202 0.000) 1.202 2.444 ( 0.000 4.227 0.000) 4.227 2.449 ( 0.000 0.852 0.000) 0.852 2.450 ( 0.000 2.046 0.000) 2.046 2.452 ( 0.000 -6.218 0.000) 6.218 2.479 ( 0.000 2.609 0.000) 2.609 2.540 ( 0.000 1.966 0.000) 1.966 2.552 ( 0.000 -6.082 0.000) 6.082 2.554 ( 0.000 2.086 0.000) 2.086 2.587 ( 0.000 -2.037 0.000) 2.037 2.607 ( 0.000 2.070 0.000) 2.070 2.621 ( 0.000 -3.246 0.000) 3.246 2.640 ( 0.000 -4.140 0.000) 4.140 2.688 ( 0.000 0.773 0.000) 0.773 2.694 ( 0.000 -1.558 0.000) 1.558 2.709 ( 0.000 1.181 0.000) 1.181 2.722 ( 0.000 -2.378 0.000) 2.378 2.749 ( 0.000 0.005 0.000) 0.005 2.763 ( 0.000 -0.825 0.000) 0.825 2.816 ( 0.000 -2.703 0.000) 2.703 2.833 ( 0.000 -0.424 0.000) 0.424 2.841 ( 0.000 -2.745 0.000) 2.745 2.853 ( 0.000 1.560 0.000) 1.560 2.876 ( 0.000 -0.018 0.000) 0.018 2.910 ( 0.000 1.954 0.000) 1.954 2.920 ( 0.000 2.199 0.000) 2.199 2.921 ( 0.000 -3.028 0.000) 3.028 2.963 ( 0.000 -0.597 0.000) 0.597 2.978 ( 0.000 -4.561 0.000) 4.561 2.989 ( 0.000 0.006 0.000) 0.006 3.036 ( 0.000 2.068 0.000) 2.068 3.055 ( 0.000 1.506 0.000) 1.506 3.096 ( 0.000 0.530 0.000) 0.530 3.110 ( 0.000 -2.045 0.000) 2.045 3.132 ( 0.000 0.969 0.000) 0.969 3.242 ( 0.000 -0.186 0.000) 0.186 3.245 ( 0.000 -1.548 0.000) 1.548 3.263 ( 0.000 1.736 0.000) 1.736 3.288 ( 0.000 -1.972 0.000) 1.972 3.303 ( 0.000 0.295 0.000) 0.295 3.311 ( 0.000 -3.371 0.000) 3.371 3.395 ( 0.000 -1.431 0.000) 1.431 3.423 ( 0.000 -1.413 0.000) 1.413 3.436 ( 0.000 -4.848 0.000) 4.848 3.451 ( 0.000 -0.927 0.000) 0.927 3.504 ( 0.000 2.756 0.000) 2.756 3.523 ( 0.000 -0.059 0.000) 0.059 3.597 ( 0.000 -1.372 0.000) 1.372 3.618 ( 0.000 -1.657 0.000) 1.657 3.623 ( 0.000 -1.304 0.000) 1.304 3.666 ( 0.000 -0.443 0.000) 0.443 3.693 ( 0.000 -0.735 0.000) 0.735 3.720 ( 0.000 0.317 0.000) 0.317 3.720 ( 0.000 2.564 0.000) 2.564 3.757 ( 0.000 1.376 0.000) 1.376 3.839 ( 0.000 -0.958 0.000) 0.958 3.850 ( 0.000 -11.812 0.000) 11.812 3.885 ( 0.000 4.202 0.000) 4.202 3.886 ( 0.000 -4.237 0.000) 4.237 3.903 ( 0.000 -10.906 0.000) 10.906 3.971 ( 0.000 -5.620 0.000) 5.620 3.975 ( 0.000 -0.189 0.000) 0.189 4.027 ( 0.000 -3.355 0.000) 3.355 4.030 ( 0.000 0.344 0.000) 0.344 4.116 ( 0.000 0.892 0.000) 0.892 4.181 ( 0.000 -1.272 0.000) 1.272 4.212 ( 0.000 -1.544 0.000) 1.544 4.313 ( 0.000 -11.574 0.000) 11.574 4.331 ( 0.000 -13.246 0.000) 13.246 4.357 ( 0.000 0.860 0.000) 0.860 4.411 ( 0.000 -1.016 0.000) 1.016 4.449 ( 0.000 -0.650 0.000) 0.650 4.479 ( 0.000 -0.945 0.000) 0.945 4.644 ( 0.000 -0.166 0.000) 0.166 4.650 ( 0.000 -0.312 0.000) 0.312 4.763 ( 0.000 -0.432 0.000) 0.432 4.770 ( 0.000 -0.731 0.000) 0.731 4.998 ( 0.000 8.824 0.000) 8.824 5.086 ( 0.000 5.597 0.000) 5.597 5.173 ( 0.000 9.553 0.000) 9.553 5.195 ( 0.000 8.583 0.000) 8.583 7.330 ( 0.000 0.350 0.000) 0.350 7.355 ( 0.000 -0.136 0.000) 0.136 7.429 ( 0.000 0.404 0.000) 0.404 7.450 ( 0.000 -0.061 0.000) 0.061 7.458 ( 0.000 -0.075 0.000) 0.075 7.472 ( 0.000 -0.475 0.000) 0.475 7.476 ( 0.000 -0.194 0.000) 0.194 7.520 ( 0.000 -1.298 0.000) 1.298 7.563 ( 0.000 0.621 0.000) 0.621 7.607 ( 0.000 0.609 0.000) 0.609 7.631 ( 0.000 -1.027 0.000) 1.027 7.720 ( 0.000 -2.078 0.000) 2.078 8.398 ( 0.000 0.522 0.000) 0.522 8.425 ( 0.000 0.678 0.000) 0.678 8.460 ( 0.000 -0.964 0.000) 0.964 8.488 ( 0.000 -0.855 0.000) 0.855 8.879 ( 0.000 0.905 0.000) 0.905 8.957 ( 0.000 -1.081 0.000) 1.081 9.104 ( 0.000 0.392 0.000) 0.392 9.140 ( 0.000 -0.359 0.000) 0.359 9.189 ( 0.000 1.130 0.000) 1.130 9.297 ( 0.000 0.440 0.000) 0.440 9.316 ( 0.000 -2.061 0.000) 2.061 9.361 ( 0.000 -0.999 0.000) 0.999 ======================= Grid point 6 (5/27) ======================= q-point: ( 0.25 0.20 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.481 ( 14.724 7.609 0.000) 16.574 0.653 ( 15.631 14.365 0.000) 21.229 0.972 ( 2.910 -4.767 0.000) 5.585 0.998 ( 12.151 23.229 0.000) 26.215 1.087 ( 1.470 9.596 0.000) 9.708 1.142 ( -2.288 4.982 0.000) 5.483 1.144 ( 0.558 3.560 0.000) 3.604 1.238 ( -7.764 8.664 0.000) 11.633 1.290 ( -5.571 1.321 0.000) 5.726 1.294 ( -0.166 2.378 0.000) 2.383 1.378 ( 2.163 -2.974 0.000) 3.678 1.416 ( -2.059 -1.189 0.000) 2.378 1.503 ( 0.552 -4.221 0.000) 4.257 1.513 ( -3.178 1.271 0.000) 3.423 1.579 ( -1.288 -2.238 0.000) 2.582 1.611 ( 0.881 1.053 0.000) 1.373 1.656 ( 0.099 1.396 0.000) 1.400 1.690 ( 2.868 -0.029 0.000) 2.868 1.694 ( -5.743 0.103 0.000) 5.744 1.732 ( -1.474 0.756 0.000) 1.657 1.750 ( -3.168 -2.985 0.000) 4.352 1.763 ( 2.134 -0.746 0.000) 2.260 1.814 ( -3.584 0.264 0.000) 3.593 1.832 ( 0.547 0.747 0.000) 0.926 1.860 ( 4.292 4.880 0.000) 6.499 1.894 ( 2.908 -0.165 0.000) 2.912 1.914 ( 1.617 1.964 0.000) 2.544 1.927 ( -2.939 -1.510 0.000) 3.304 1.951 ( -0.555 0.270 0.000) 0.617 1.951 ( 0.652 1.811 0.000) 1.925 2.002 ( 0.181 8.142 0.000) 8.144 2.002 ( -0.674 8.683 0.000) 8.709 2.033 ( -2.846 3.462 0.000) 4.482 2.045 ( -0.222 1.036 0.000) 1.060 2.063 ( 2.591 0.343 0.000) 2.614 2.077 ( -0.567 3.661 0.000) 3.704 2.105 ( -1.359 2.496 0.000) 2.842 2.123 ( -1.595 1.189 0.000) 1.989 2.138 ( 1.111 1.107 0.000) 1.569 2.162 ( 4.369 1.106 0.000) 4.507 2.197 ( -0.816 1.428 0.000) 1.645 2.205 ( 4.007 1.786 0.000) 4.386 2.230 ( -0.096 5.930 0.000) 5.931 2.245 ( -1.121 0.463 0.000) 1.213 2.247 ( 0.357 4.528 0.000) 4.542 2.267 ( -1.173 0.696 0.000) 1.363 2.282 ( 4.737 2.683 0.000) 5.444 2.315 ( -1.214 2.104 0.000) 2.429 2.342 ( -3.716 3.110 0.000) 4.846 2.367 ( 4.345 1.246 0.000) 4.520 2.394 ( -3.315 -3.532 0.000) 4.844 2.436 ( 1.329 -0.366 0.000) 1.378 2.447 ( 4.916 1.895 0.000) 5.269 2.448 ( -0.889 1.626 0.000) 1.853 2.475 ( 2.551 1.455 0.000) 2.937 2.483 ( -0.861 2.017 0.000) 2.193 2.505 ( -2.701 0.353 0.000) 2.724 2.507 ( 1.425 1.673 0.000) 2.198 2.555 ( 0.819 -9.427 0.000) 9.463 2.561 ( 3.939 -0.703 0.000) 4.001 2.606 ( 1.648 0.604 0.000) 1.756 2.617 ( -1.113 -2.752 0.000) 2.969 2.617 ( 1.866 1.784 0.000) 2.581 2.633 ( -0.187 -2.783 0.000) 2.789 2.677 ( -0.636 -0.318 0.000) 0.711 2.706 ( 0.152 -0.809 0.000) 0.823 2.714 ( 1.273 0.850 0.000) 1.531 2.737 ( 1.052 -2.257 0.000) 2.490 2.757 ( -1.523 0.716 0.000) 1.682 2.773 ( -6.681 -3.183 0.000) 7.401 2.776 ( -0.664 -0.639 0.000) 0.921 2.820 ( -3.171 -0.007 0.000) 3.171 2.834 ( -0.232 -2.225 0.000) 2.237 2.856 ( -4.353 1.618 0.000) 4.644 2.883 ( 0.296 2.051 0.000) 2.072 2.907 ( -0.278 -2.185 0.000) 2.202 2.913 ( -1.116 -2.159 0.000) 2.430 2.940 ( 4.729 -3.523 0.000) 5.897 2.972 ( -6.967 0.068 0.000) 6.968 3.000 ( 4.117 -0.662 0.000) 4.170 3.004 ( -0.532 0.497 0.000) 0.728 3.024 ( 3.643 -1.656 0.000) 4.002 3.057 ( 0.730 1.417 0.000) 1.594 3.084 ( 2.079 -0.564 0.000) 2.154 3.108 ( 0.775 0.281 0.000) 0.824 3.129 ( -2.920 -0.814 0.000) 3.032 3.166 ( -1.161 0.185 0.000) 1.176 3.217 ( -6.104 -0.410 0.000) 6.118 3.242 ( -1.722 0.057 0.000) 1.723 3.248 ( -3.787 -0.117 0.000) 3.789 3.293 ( -0.606 0.455 0.000) 0.758 3.294 ( -1.878 -2.378 0.000) 3.030 3.338 ( -1.732 -1.727 0.000) 2.446 3.390 ( -3.583 -0.089 0.000) 3.585 3.405 ( -1.583 -1.766 0.000) 2.372 3.437 ( -0.776 -5.196 0.000) 5.254 3.470 ( -0.192 -0.181 0.000) 0.264 3.519 ( -0.781 0.196 0.000) 0.806 3.556 ( -1.531 -3.709 0.000) 4.013 3.598 ( -2.310 -1.799 0.000) 2.928 3.622 ( 0.686 -0.578 0.000) 0.897 3.633 ( -0.242 0.589 0.000) 0.637 3.714 ( 0.467 -1.961 0.000) 2.016 3.728 ( 0.331 1.235 0.000) 1.278 3.750 ( 1.665 1.155 0.000) 2.026 3.782 ( 1.779 3.000 0.000) 3.488 3.837 ( -0.630 -5.425 0.000) 5.461 3.846 ( 0.809 -1.726 0.000) 1.907 3.864 ( -2.237 -0.854 0.000) 2.394 3.884 ( -2.157 0.134 0.000) 2.162 3.899 ( 0.195 -2.550 0.000) 2.558 3.966 ( -4.460 5.052 0.000) 6.739 4.021 ( -0.678 -5.974 0.000) 6.012 4.057 ( 4.737 -9.611 0.000) 10.715 4.064 ( 2.340 -7.334 0.000) 7.698 4.072 ( 2.394 -7.920 0.000) 8.274 4.226 ( 7.165 1.306 0.000) 7.283 4.255 ( 5.610 -0.827 0.000) 5.671 4.344 ( -0.015 0.078 0.000) 0.079 4.351 ( 3.044 -4.860 0.000) 5.735 4.379 ( 2.637 -5.059 0.000) 5.705 4.410 ( -0.218 -1.020 0.000) 1.043 4.476 ( 3.674 -2.033 0.000) 4.199 4.526 ( 5.079 -3.482 0.000) 6.158 4.582 ( -5.601 1.111 0.000) 5.710 4.594 ( -5.759 1.273 0.000) 5.898 4.716 ( -4.216 -1.807 0.000) 4.587 4.768 ( -2.386 -3.899 0.000) 4.571 5.040 ( 3.181 8.675 0.000) 9.240 5.101 ( 1.646 7.726 0.000) 7.900 5.155 ( -1.682 9.407 0.000) 9.556 5.181 ( -1.295 8.507 0.000) 8.605 7.393 ( 3.458 0.130 0.000) 3.461 7.443 ( 1.156 0.271 0.000) 1.188 7.450 ( 0.416 0.256 0.000) 0.489 7.454 ( 1.512 -1.438 0.000) 2.086 7.472 ( 1.031 -0.450 0.000) 1.125 7.487 ( 1.381 -0.466 0.000) 1.458 7.502 ( 1.956 -2.886 0.000) 3.486 7.522 ( 1.558 -2.303 0.000) 2.781 7.543 ( -1.423 0.178 0.000) 1.434 7.572 ( -3.219 0.694 0.000) 3.293 7.613 ( -0.628 -2.303 0.000) 2.387 7.702 ( -1.661 -2.592 0.000) 3.079 8.401 ( 0.281 0.522 0.000) 0.592 8.421 ( -0.383 0.602 0.000) 0.713 8.471 ( 0.645 -1.672 0.000) 1.792 8.486 ( -0.228 -0.987 0.000) 1.013 8.915 ( 3.225 0.796 0.000) 3.322 8.961 ( 1.761 1.023 0.000) 2.037 9.074 ( -2.813 0.446 0.000) 2.848 9.108 ( -2.949 -0.193 0.000) 2.955 9.202 ( 1.354 0.981 0.000) 1.672 9.280 ( -1.527 0.526 0.000) 1.615 9.323 ( 0.568 -1.892 0.000) 1.976 9.354 ( -0.587 -1.145 0.000) 1.287 ======================= Grid point 7 (6/27) ======================= q-point: (-0.50 0.20 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.788 ( -12.490 3.783 0.000) 13.051 0.788 ( 12.490 3.783 0.000) 13.051 0.965 ( -9.233 12.676 0.000) 15.682 0.965 ( 9.233 12.676 0.000) 15.682 1.100 ( -3.344 0.403 0.000) 3.368 1.100 ( 3.344 0.403 0.000) 3.368 1.165 ( -1.637 6.034 0.000) 6.252 1.165 ( 1.637 6.034 0.000) 6.252 1.348 ( -2.733 0.258 0.000) 2.745 1.348 ( 2.733 0.258 0.000) 2.745 1.433 ( -5.987 3.013 0.000) 6.702 1.433 ( 5.987 3.013 0.000) 6.702 1.489 ( -12.011 7.438 0.000) 14.128 1.489 ( 12.011 7.438 0.000) 14.128 1.553 ( -2.511 -3.597 0.000) 4.387 1.553 ( 2.511 -3.597 0.000) 4.387 1.637 ( -1.027 -1.932 0.000) 2.188 1.637 ( 1.027 -1.932 0.000) 2.188 1.683 ( -0.007 1.076 0.000) 1.076 1.683 ( 0.007 1.076 0.000) 1.076 1.772 ( -0.929 -3.514 0.000) 3.635 1.772 ( 0.929 -3.514 0.000) 3.635 1.793 ( -5.282 2.246 0.000) 5.739 1.793 ( 5.282 2.246 0.000) 5.739 1.901 ( -3.250 -2.503 0.000) 4.102 1.901 ( 3.250 -2.503 0.000) 4.102 1.929 ( -1.371 -0.602 0.000) 1.498 1.929 ( 1.371 -0.602 0.000) 1.498 1.988 ( -0.842 5.586 0.000) 5.649 1.988 ( 0.842 5.586 0.000) 5.649 1.990 ( -0.054 7.284 0.000) 7.284 1.990 ( 0.054 7.284 0.000) 7.284 2.009 ( -4.251 4.019 0.000) 5.850 2.009 ( 4.251 4.019 0.000) 5.850 2.073 ( -1.866 -0.694 0.000) 1.991 2.073 ( 1.866 -0.694 0.000) 1.991 2.103 ( -2.596 2.436 0.000) 3.560 2.103 ( 2.596 2.436 0.000) 3.560 2.178 ( -2.162 0.915 0.000) 2.347 2.178 ( 2.162 0.915 0.000) 2.347 2.218 ( -0.741 2.766 0.000) 2.863 2.218 ( 0.741 2.766 0.000) 2.863 2.231 ( -1.023 5.672 0.000) 5.763 2.231 ( 1.023 5.672 0.000) 5.763 2.272 ( -0.038 4.244 0.000) 4.245 2.272 ( 0.038 4.244 0.000) 4.245 2.300 ( -1.129 2.801 0.000) 3.020 2.300 ( 1.129 2.801 0.000) 3.020 2.368 ( -5.343 -0.560 0.000) 5.373 2.368 ( 5.343 -0.560 0.000) 5.373 2.425 ( -4.060 -1.690 0.000) 4.398 2.425 ( 4.060 -1.690 0.000) 4.398 2.449 ( -1.426 0.526 0.000) 1.520 2.449 ( 1.426 0.526 0.000) 1.520 2.487 ( -0.180 0.307 0.000) 0.356 2.487 ( 0.180 0.307 0.000) 0.356 2.553 ( -4.837 -1.527 0.000) 5.072 2.553 ( 4.837 -1.527 0.000) 5.072 2.577 ( -5.009 -1.977 0.000) 5.385 2.577 ( 5.009 -1.977 0.000) 5.385 2.601 ( -4.127 -5.389 0.000) 6.788 2.601 ( 4.127 -5.389 0.000) 6.788 2.642 ( -0.377 -0.391 0.000) 0.544 2.642 ( 0.377 -0.391 0.000) 0.544 2.690 ( -5.259 -0.237 0.000) 5.264 2.690 ( 5.259 -0.237 0.000) 5.264 2.709 ( -4.070 1.209 0.000) 4.246 2.709 ( 4.070 1.209 0.000) 4.246 2.760 ( -4.164 0.439 0.000) 4.187 2.760 ( 4.164 0.439 0.000) 4.187 2.768 ( -0.412 0.390 0.000) 0.567 2.768 ( 0.412 0.390 0.000) 0.567 2.796 ( -4.606 0.057 0.000) 4.606 2.796 ( 4.606 0.057 0.000) 4.606 2.821 ( -2.650 -0.337 0.000) 2.671 2.821 ( 2.650 -0.337 0.000) 2.671 2.906 ( -2.550 2.585 0.000) 3.631 2.906 ( 2.550 2.585 0.000) 3.631 3.006 ( -2.141 -1.985 0.000) 2.920 3.006 ( 2.141 -1.985 0.000) 2.920 3.056 ( -0.623 -3.183 0.000) 3.243 3.056 ( 0.623 -3.183 0.000) 3.243 3.080 ( -3.847 0.258 0.000) 3.855 3.080 ( 3.847 0.258 0.000) 3.855 3.125 ( -0.529 0.164 0.000) 0.554 3.125 ( 0.529 0.164 0.000) 0.554 3.170 ( -0.044 0.240 0.000) 0.244 3.170 ( 0.044 0.240 0.000) 0.244 3.182 ( -2.021 -0.080 0.000) 2.023 3.182 ( 2.021 -0.080 0.000) 2.023 3.269 ( -0.196 -0.774 0.000) 0.798 3.269 ( 0.196 -0.774 0.000) 0.798 3.365 ( -2.007 -2.146 0.000) 2.938 3.365 ( 2.007 -2.146 0.000) 2.938 3.388 ( -3.097 -3.461 0.000) 4.645 3.388 ( 3.097 -3.461 0.000) 4.645 3.489 ( -1.633 -0.024 0.000) 1.634 3.489 ( 1.633 -0.024 0.000) 1.634 3.557 ( -1.156 -1.881 0.000) 2.208 3.557 ( 1.156 -1.881 0.000) 2.208 3.636 ( -0.300 -1.849 0.000) 1.873 3.636 ( 0.300 -1.849 0.000) 1.873 3.724 ( -0.602 -0.483 0.000) 0.771 3.724 ( 0.602 -0.483 0.000) 0.771 3.796 ( -2.815 1.910 0.000) 3.402 3.796 ( 2.815 1.910 0.000) 3.402 3.827 ( -1.741 3.416 0.000) 3.834 3.827 ( 1.741 3.416 0.000) 3.834 3.851 ( -0.246 -2.812 0.000) 2.822 3.851 ( 0.246 -2.812 0.000) 2.822 3.905 ( -1.117 1.041 0.000) 1.527 3.905 ( 1.117 1.041 0.000) 1.527 4.066 ( -2.157 -13.354 0.000) 13.527 4.066 ( 2.157 -13.354 0.000) 13.527 4.099 ( -0.453 -11.740 0.000) 11.749 4.099 ( 0.453 -11.740 0.000) 11.749 4.337 ( -1.679 -0.265 0.000) 1.700 4.337 ( 1.679 -0.265 0.000) 1.700 4.396 ( -2.193 -0.911 0.000) 2.375 4.396 ( 2.193 -0.911 0.000) 2.375 4.430 ( -7.620 1.710 0.000) 7.810 4.430 ( 7.620 1.710 0.000) 7.810 4.449 ( -6.816 2.649 0.000) 7.312 4.449 ( 6.816 2.649 0.000) 7.312 4.599 ( -6.670 -3.116 0.000) 7.362 4.599 ( 6.670 -3.116 0.000) 7.362 4.665 ( -6.810 -4.300 0.000) 8.054 4.665 ( 6.810 -4.300 0.000) 8.054 5.106 ( -2.900 9.042 0.000) 9.495 5.106 ( 2.900 9.042 0.000) 9.495 5.144 ( -2.150 8.311 0.000) 8.584 5.144 ( 2.150 8.311 0.000) 8.584 7.453 ( -0.282 0.002 0.000) 0.282 7.453 ( 0.282 0.002 0.000) 0.282 7.477 ( -1.737 -0.016 0.000) 1.737 7.477 ( 1.737 -0.016 0.000) 1.737 7.493 ( -0.607 0.843 0.000) 1.039 7.493 ( 0.607 0.843 0.000) 1.039 7.496 ( -1.174 -0.600 0.000) 1.318 7.496 ( 1.174 -0.600 0.000) 1.318 7.526 ( -2.002 -0.564 0.000) 2.080 7.526 ( 2.002 -0.564 0.000) 2.080 7.653 ( -2.914 -4.268 0.000) 5.167 7.653 ( 2.914 -4.268 0.000) 5.167 8.410 ( -0.575 0.529 0.000) 0.782 8.410 ( 0.575 0.529 0.000) 0.782 8.480 ( -0.282 -1.396 0.000) 1.424 8.480 ( 0.282 -1.396 0.000) 1.424 8.997 ( -4.205 0.607 0.000) 4.249 8.997 ( 4.205 0.607 0.000) 4.249 9.029 ( -4.123 0.380 0.000) 4.140 9.029 ( 4.123 0.380 0.000) 4.140 9.240 ( -2.082 0.710 0.000) 2.200 9.240 ( 2.082 0.710 0.000) 2.200 9.338 ( -0.858 -1.500 0.000) 1.728 9.338 ( 0.858 -1.500 0.000) 1.728 ======================= Grid point 10 (7/27) ======================= q-point: ( 0.00 0.40 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.556 ( 0.000 13.393 0.000) 13.393 0.752 ( 0.000 17.955 0.000) 17.955 0.788 ( 0.000 -10.102 0.000) 10.102 1.069 ( 0.000 -14.052 0.000) 14.052 1.180 ( 0.000 2.391 0.000) 2.391 1.229 ( 0.000 -2.203 0.000) 2.203 1.250 ( 0.000 3.972 0.000) 3.972 1.269 ( 0.000 0.434 0.000) 0.434 1.425 ( 0.000 1.839 0.000) 1.839 1.427 ( 0.000 6.481 0.000) 6.481 1.478 ( 0.000 7.258 0.000) 7.258 1.491 ( 0.000 2.668 0.000) 2.668 1.512 ( 0.000 -0.656 0.000) 0.656 1.519 ( 0.000 18.001 0.000) 18.001 1.540 ( 0.000 -5.204 0.000) 5.204 1.615 ( 0.000 1.378 0.000) 1.378 1.617 ( 0.000 1.283 0.000) 1.283 1.675 ( 0.000 8.207 0.000) 8.207 1.740 ( 0.000 -0.301 0.000) 0.301 1.792 ( 0.000 -4.492 0.000) 4.492 1.822 ( 0.000 -1.833 0.000) 1.833 1.825 ( 0.000 2.683 0.000) 2.683 1.829 ( 0.000 2.068 0.000) 2.068 1.836 ( 0.000 0.705 0.000) 0.705 1.864 ( 0.000 -0.094 0.000) 0.094 1.866 ( 0.000 -1.733 0.000) 1.733 1.901 ( 0.000 -3.512 0.000) 3.512 1.956 ( 0.000 -6.452 0.000) 6.452 1.961 ( 0.000 0.001 0.000) 0.001 1.975 ( 0.000 1.095 0.000) 1.095 2.003 ( 0.000 -0.630 0.000) 0.630 2.005 ( 0.000 -0.770 0.000) 0.770 2.020 ( 0.000 -4.248 0.000) 4.248 2.057 ( 0.000 1.089 0.000) 1.089 2.080 ( 0.000 -0.752 0.000) 0.752 2.098 ( 0.000 -15.111 0.000) 15.111 2.114 ( 0.000 6.353 0.000) 6.353 2.156 ( 0.000 0.722 0.000) 0.722 2.156 ( 0.000 1.279 0.000) 1.279 2.185 ( 0.000 1.850 0.000) 1.850 2.220 ( 0.000 -1.299 0.000) 1.299 2.228 ( 0.000 -2.884 0.000) 2.884 2.250 ( 0.000 1.055 0.000) 1.055 2.272 ( 0.000 0.275 0.000) 0.275 2.308 ( 0.000 9.148 0.000) 9.148 2.350 ( 0.000 5.136 0.000) 5.136 2.352 ( 0.000 4.314 0.000) 4.314 2.401 ( 0.000 3.191 0.000) 3.191 2.421 ( 0.000 -0.595 0.000) 0.595 2.424 ( 0.000 8.234 0.000) 8.234 2.428 ( 0.000 2.294 0.000) 2.294 2.437 ( 0.000 -0.682 0.000) 0.682 2.456 ( 0.000 0.158 0.000) 0.158 2.482 ( 0.000 1.822 0.000) 1.822 2.504 ( 0.000 4.007 0.000) 4.007 2.518 ( 0.000 5.634 0.000) 5.634 2.521 ( 0.000 10.557 0.000) 10.557 2.537 ( 0.000 -4.751 0.000) 4.751 2.539 ( 0.000 -3.601 0.000) 3.601 2.554 ( 0.000 5.636 0.000) 5.636 2.590 ( 0.000 2.736 0.000) 2.736 2.621 ( 0.000 -0.764 0.000) 0.764 2.648 ( 0.000 4.953 0.000) 4.953 2.662 ( 0.000 0.104 0.000) 0.104 2.677 ( 0.000 5.922 0.000) 5.922 2.689 ( 0.000 -0.987 0.000) 0.987 2.722 ( 0.000 3.116 0.000) 3.116 2.732 ( 0.000 1.485 0.000) 1.485 2.736 ( 0.000 -1.606 0.000) 1.606 2.738 ( 0.000 -2.048 0.000) 2.048 2.758 ( 0.000 -5.309 0.000) 5.309 2.762 ( 0.000 3.021 0.000) 3.021 2.839 ( 0.000 1.072 0.000) 1.072 2.870 ( 0.000 -1.301 0.000) 1.301 2.882 ( 0.000 1.175 0.000) 1.175 2.884 ( 0.000 -0.555 0.000) 0.555 2.904 ( 0.000 -0.796 0.000) 0.796 2.943 ( 0.000 -2.155 0.000) 2.155 2.945 ( 0.000 1.385 0.000) 1.385 2.973 ( 0.000 -1.928 0.000) 1.928 2.979 ( 0.000 3.521 0.000) 3.521 3.040 ( 0.000 -1.920 0.000) 1.920 3.040 ( 0.000 -5.912 0.000) 5.912 3.072 ( 0.000 -2.592 0.000) 2.592 3.114 ( 0.000 1.723 0.000) 1.723 3.147 ( 0.000 -0.218 0.000) 0.218 3.207 ( 0.000 -13.025 0.000) 13.025 3.207 ( 0.000 -6.499 0.000) 6.499 3.208 ( 0.000 -0.869 0.000) 0.869 3.239 ( 0.000 -2.766 0.000) 2.766 3.255 ( 0.000 2.135 0.000) 2.135 3.314 ( 0.000 -1.324 0.000) 1.324 3.314 ( 0.000 1.039 0.000) 1.039 3.370 ( 0.000 -3.754 0.000) 3.754 3.392 ( 0.000 1.132 0.000) 1.132 3.432 ( 0.000 -1.445 0.000) 1.445 3.514 ( 0.000 -0.341 0.000) 0.341 3.544 ( 0.000 1.364 0.000) 1.364 3.544 ( 0.000 -3.876 0.000) 3.876 3.563 ( 0.000 -0.932 0.000) 0.932 3.570 ( 0.000 -1.573 0.000) 1.573 3.632 ( 0.000 -2.236 0.000) 2.236 3.656 ( 0.000 -2.587 0.000) 2.587 3.704 ( 0.000 -8.970 0.000) 8.970 3.711 ( 0.000 -0.424 0.000) 0.424 3.722 ( 0.000 -3.157 0.000) 3.157 3.728 ( 0.000 1.908 0.000) 1.908 3.773 ( 0.000 -1.098 0.000) 1.098 3.815 ( 0.000 -2.310 0.000) 2.310 3.835 ( 0.000 -1.539 0.000) 1.539 3.865 ( 0.000 3.707 0.000) 3.707 3.974 ( 0.000 -6.173 0.000) 6.173 3.975 ( 0.000 0.961 0.000) 0.961 3.993 ( 0.000 -1.133 0.000) 1.133 4.027 ( 0.000 6.246 0.000) 6.246 4.129 ( 0.000 -4.001 0.000) 4.001 4.139 ( 0.000 0.773 0.000) 0.773 4.158 ( 0.000 -2.747 0.000) 2.747 4.159 ( 0.000 -1.865 0.000) 1.865 4.187 ( 0.000 -2.393 0.000) 2.393 4.374 ( 0.000 0.882 0.000) 0.882 4.392 ( 0.000 -0.956 0.000) 0.956 4.447 ( 0.000 0.313 0.000) 0.313 4.460 ( 0.000 -0.908 0.000) 0.908 4.642 ( 0.000 -0.057 0.000) 0.057 4.643 ( 0.000 -0.253 0.000) 0.253 4.760 ( 0.000 0.006 0.000) 0.006 4.762 ( 0.000 -0.202 0.000) 0.202 5.137 ( 0.000 4.645 0.000) 4.645 5.165 ( 0.000 1.692 0.000) 1.692 5.315 ( 0.000 4.182 0.000) 4.182 5.322 ( 0.000 3.458 0.000) 3.458 7.339 ( 0.000 0.567 0.000) 0.567 7.349 ( 0.000 -0.426 0.000) 0.426 7.439 ( 0.000 0.608 0.000) 0.608 7.448 ( 0.000 -0.207 0.000) 0.207 7.457 ( 0.000 -0.014 0.000) 0.014 7.461 ( 0.000 -0.530 0.000) 0.530 7.477 ( 0.000 0.338 0.000) 0.338 7.492 ( 0.000 -1.257 0.000) 1.257 7.580 ( 0.000 1.148 0.000) 1.148 7.606 ( 0.000 -1.412 0.000) 1.412 7.629 ( 0.000 1.696 0.000) 1.696 7.672 ( 0.000 -2.581 0.000) 2.581 8.413 ( 0.000 1.031 0.000) 1.031 8.437 ( 0.000 -1.310 0.000) 1.310 8.443 ( 0.000 1.152 0.000) 1.152 8.467 ( 0.000 -1.255 0.000) 1.255 8.902 ( 0.000 1.391 0.000) 1.391 8.931 ( 0.000 -1.498 0.000) 1.498 9.115 ( 0.000 0.691 0.000) 0.691 9.129 ( 0.000 -0.701 0.000) 0.701 9.221 ( 0.000 2.089 0.000) 2.089 9.268 ( 0.000 -2.651 0.000) 2.651 9.312 ( 0.000 1.059 0.000) 1.059 9.336 ( 0.000 -1.375 0.000) 1.375 ======================= Grid point 11 (8/27) ======================= q-point: ( 0.25 0.40 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.663 ( 9.252 10.175 0.000) 13.752 0.847 ( 5.508 -8.203 0.000) 9.881 0.919 ( 11.932 13.412 0.000) 17.952 1.132 ( -0.274 -4.136 0.000) 4.145 1.178 ( -6.367 0.426 0.000) 6.382 1.208 ( 2.482 3.153 0.000) 4.012 1.243 ( 0.973 -5.696 0.000) 5.778 1.267 ( 3.146 -2.530 0.000) 4.037 1.349 ( -3.276 5.567 0.000) 6.460 1.434 ( -3.270 -3.298 0.000) 4.644 1.435 ( -6.405 8.307 0.000) 10.489 1.470 ( 2.743 5.811 0.000) 6.426 1.538 ( 1.849 -1.164 0.000) 2.184 1.552 ( -2.423 0.990 0.000) 2.618 1.570 ( 5.485 20.034 0.000) 20.771 1.600 ( 3.304 -3.606 0.000) 4.891 1.604 ( -1.758 -2.912 0.000) 3.402 1.665 ( -8.770 -0.735 0.000) 8.801 1.709 ( -3.696 -3.029 0.000) 4.779 1.727 ( -1.724 2.904 0.000) 3.377 1.741 ( -3.254 2.677 0.000) 4.214 1.801 ( -2.466 2.369 0.000) 3.420 1.809 ( 0.996 3.806 0.000) 3.934 1.844 ( 0.345 0.354 0.000) 0.494 1.858 ( 0.867 -2.439 0.000) 2.588 1.874 ( 0.395 -1.319 0.000) 1.376 1.909 ( 2.423 -1.219 0.000) 2.712 1.934 ( -0.150 -3.342 0.000) 3.345 1.938 ( -3.321 1.823 0.000) 3.788 1.959 ( 3.725 -1.734 0.000) 4.109 1.993 ( -4.728 -1.842 0.000) 5.075 2.043 ( 2.264 3.030 0.000) 3.782 2.087 ( 0.403 -0.959 0.000) 1.040 2.093 ( 5.358 -6.471 0.000) 8.401 2.105 ( 4.382 -7.303 0.000) 8.516 2.128 ( 0.176 3.252 0.000) 3.256 2.144 ( 4.784 -3.081 0.000) 5.691 2.164 ( -2.983 0.569 0.000) 3.037 2.188 ( 2.496 0.783 0.000) 2.615 2.197 ( -0.478 2.079 0.000) 2.134 2.201 ( 5.606 0.772 0.000) 5.659 2.241 ( 1.357 -0.116 0.000) 1.362 2.284 ( 3.002 2.832 0.000) 4.127 2.311 ( 0.592 1.763 0.000) 1.860 2.321 ( -1.263 5.705 0.000) 5.843 2.350 ( -0.746 3.401 0.000) 3.482 2.351 ( 1.860 1.883 0.000) 2.647 2.392 ( -1.754 5.328 0.000) 5.610 2.401 ( -1.837 -0.260 0.000) 1.855 2.417 ( -1.222 6.444 0.000) 6.559 2.429 ( -0.872 0.288 0.000) 0.919 2.451 ( 1.382 0.543 0.000) 1.485 2.459 ( -2.990 -0.917 0.000) 3.127 2.469 ( 0.493 0.424 0.000) 0.650 2.500 ( -2.127 1.532 0.000) 2.621 2.506 ( -0.330 6.424 0.000) 6.433 2.528 ( -0.191 -0.875 0.000) 0.895 2.532 ( 1.182 8.840 0.000) 8.918 2.533 ( 1.602 2.456 0.000) 2.932 2.572 ( 1.657 4.622 0.000) 4.911 2.590 ( 0.143 2.457 0.000) 2.461 2.636 ( -1.213 3.404 0.000) 3.614 2.640 ( 1.515 0.613 0.000) 1.635 2.656 ( -0.182 -1.813 0.000) 1.822 2.671 ( -0.535 -0.668 0.000) 0.856 2.691 ( -3.951 -3.691 0.000) 5.407 2.706 ( 0.809 4.065 0.000) 4.145 2.715 ( 0.226 -2.645 0.000) 2.654 2.731 ( 1.398 6.410 0.000) 6.560 2.752 ( -2.595 -2.603 0.000) 3.676 2.762 ( 1.849 0.767 0.000) 2.002 2.805 ( 1.935 0.716 0.000) 2.063 2.814 ( -2.646 0.293 0.000) 2.662 2.850 ( 1.727 -2.798 0.000) 3.288 2.890 ( 2.337 -1.321 0.000) 2.685 2.897 ( -2.176 2.133 0.000) 3.047 2.910 ( -4.234 2.894 0.000) 5.129 2.926 ( 0.876 1.197 0.000) 1.483 2.957 ( -3.454 -2.052 0.000) 4.018 2.975 ( 1.508 -1.842 0.000) 2.381 2.982 ( -1.244 -3.338 0.000) 3.562 3.006 ( 3.583 -1.878 0.000) 4.045 3.067 ( 3.267 -1.469 0.000) 3.582 3.083 ( -2.089 1.382 0.000) 2.505 3.093 ( 1.824 -4.465 0.000) 4.823 3.111 ( -3.962 -1.242 0.000) 4.152 3.181 ( -1.984 1.349 0.000) 2.399 3.207 ( -0.204 -8.368 0.000) 8.370 3.208 ( -3.428 -0.689 0.000) 3.496 3.216 ( 0.685 -5.228 0.000) 5.273 3.264 ( -0.625 -0.044 0.000) 0.627 3.273 ( -0.989 -1.058 0.000) 1.448 3.297 ( -1.422 -0.366 0.000) 1.468 3.336 ( -6.115 2.254 0.000) 6.517 3.354 ( -1.619 -4.100 0.000) 4.408 3.383 ( -5.109 -1.098 0.000) 5.226 3.465 ( -1.490 -0.065 0.000) 1.491 3.489 ( -2.075 -2.655 0.000) 3.370 3.510 ( -0.750 -0.825 0.000) 1.115 3.528 ( -1.173 -3.514 0.000) 3.704 3.577 ( 1.145 -2.120 0.000) 2.410 3.632 ( -0.287 -2.060 0.000) 2.079 3.647 ( -0.346 -2.329 0.000) 2.354 3.676 ( -1.493 -8.891 0.000) 9.016 3.725 ( 1.122 -1.286 0.000) 1.706 3.737 ( 1.485 -3.683 0.000) 3.971 3.773 ( 0.693 2.209 0.000) 2.315 3.800 ( 1.539 -0.025 0.000) 1.539 3.824 ( -0.302 -1.381 0.000) 1.413 3.850 ( 1.644 -6.058 0.000) 6.277 3.882 ( 2.434 1.705 0.000) 2.972 3.941 ( -3.226 1.582 0.000) 3.593 3.942 ( -0.083 -4.104 0.000) 4.105 3.972 ( -2.884 -1.336 0.000) 3.178 4.007 ( -1.332 2.768 0.000) 3.071 4.050 ( -5.228 -0.193 0.000) 5.232 4.249 ( 8.151 1.111 0.000) 8.226 4.258 ( 7.840 0.738 0.000) 7.875 4.283 ( 8.966 -1.527 0.000) 9.095 4.306 ( 7.053 -2.755 0.000) 7.572 4.360 ( -0.655 1.294 0.000) 1.450 4.387 ( -0.450 -1.346 0.000) 1.420 4.466 ( 2.414 0.424 0.000) 2.451 4.484 ( 3.089 -1.410 0.000) 3.396 4.596 ( -4.456 0.529 0.000) 4.487 4.604 ( -4.174 -0.183 0.000) 4.178 4.701 ( -5.062 0.188 0.000) 5.065 4.718 ( -4.085 -1.556 0.000) 4.371 5.177 ( 3.171 4.532 0.000) 5.531 5.201 ( 2.778 2.120 0.000) 3.495 5.296 ( -1.759 4.239 0.000) 4.590 5.305 ( -1.546 3.296 0.000) 3.640 7.398 ( 4.207 0.473 0.000) 4.233 7.416 ( 5.300 -1.534 0.000) 5.517 7.450 ( 0.561 0.365 0.000) 0.669 7.456 ( 0.848 0.025 0.000) 0.849 7.464 ( 0.937 0.078 0.000) 0.941 7.475 ( 1.338 -0.714 0.000) 1.516 7.477 ( 0.241 0.045 0.000) 0.245 7.490 ( -0.048 -1.229 0.000) 1.230 7.557 ( -2.034 1.049 0.000) 2.289 7.581 ( -2.053 -1.403 0.000) 2.486 7.596 ( -3.045 1.874 0.000) 3.575 7.644 ( -2.582 -2.988 0.000) 3.949 8.416 ( 0.295 1.060 0.000) 1.100 8.438 ( -0.475 1.105 0.000) 1.203 8.441 ( 0.385 -1.457 0.000) 1.507 8.462 ( -0.444 -1.319 0.000) 1.392 8.935 ( 2.975 1.179 0.000) 3.200 8.957 ( 2.517 -0.954 0.000) 2.691 9.085 ( -2.720 0.720 0.000) 2.813 9.099 ( -2.723 -0.641 0.000) 2.798 9.233 ( 1.120 2.033 0.000) 2.321 9.278 ( 0.892 -2.493 0.000) 2.647 9.298 ( -1.277 1.259 0.000) 1.793 9.326 ( -0.912 -1.591 0.000) 1.834 ======================= Grid point 12 (9/27) ======================= q-point: (-0.50 0.40 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.891 ( -11.392 6.233 0.000) 12.986 0.891 ( 11.392 6.233 0.000) 12.986 1.007 ( -9.288 -4.984 0.000) 10.540 1.007 ( 9.288 -4.984 0.000) 10.540 1.225 ( -9.629 8.809 0.000) 13.050 1.225 ( 9.629 8.809 0.000) 13.050 1.269 ( -1.205 3.343 0.000) 3.553 1.269 ( 1.205 3.343 0.000) 3.553 1.346 ( -1.992 0.298 0.000) 2.014 1.346 ( 1.992 0.298 0.000) 2.014 1.444 ( -8.018 -6.800 0.000) 10.513 1.444 ( 8.018 -6.800 0.000) 10.513 1.516 ( -2.089 4.548 0.000) 5.005 1.516 ( 2.089 4.548 0.000) 5.005 1.592 ( -2.971 -2.162 0.000) 3.674 1.592 ( 2.971 -2.162 0.000) 3.674 1.627 ( -1.461 0.585 0.000) 1.574 1.627 ( 1.461 0.585 0.000) 1.574 1.671 ( -0.143 -4.071 0.000) 4.073 1.671 ( 0.143 -4.071 0.000) 4.073 1.745 ( -2.639 8.244 0.000) 8.656 1.745 ( 2.639 8.244 0.000) 8.656 1.860 ( -1.487 1.858 0.000) 2.380 1.860 ( 1.487 1.858 0.000) 2.380 1.873 ( -0.963 -3.506 0.000) 3.636 1.873 ( 0.963 -3.506 0.000) 3.636 1.887 ( -4.768 0.785 0.000) 4.832 1.887 ( 4.768 0.785 0.000) 4.832 1.990 ( -5.483 1.854 0.000) 5.788 1.990 ( 5.483 1.854 0.000) 5.788 2.066 ( -6.757 -2.025 0.000) 7.054 2.066 ( 6.757 -2.025 0.000) 7.054 2.089 ( -8.715 3.313 0.000) 9.323 2.089 ( 8.715 3.313 0.000) 9.323 2.140 ( -0.151 3.059 0.000) 3.063 2.140 ( 0.151 3.059 0.000) 3.063 2.153 ( -2.144 1.992 0.000) 2.926 2.153 ( 2.144 1.992 0.000) 2.926 2.233 ( -5.050 -4.399 0.000) 6.697 2.233 ( 5.050 -4.399 0.000) 6.697 2.267 ( -0.340 0.600 0.000) 0.690 2.267 ( 0.340 0.600 0.000) 0.690 2.304 ( -3.390 0.377 0.000) 3.411 2.304 ( 3.390 0.377 0.000) 3.411 2.316 ( -4.620 2.531 0.000) 5.268 2.316 ( 4.620 2.531 0.000) 5.268 2.385 ( -3.528 -2.344 0.000) 4.236 2.385 ( 3.528 -2.344 0.000) 4.236 2.398 ( -4.064 2.025 0.000) 4.540 2.398 ( 4.064 2.025 0.000) 4.540 2.418 ( -0.944 3.833 0.000) 3.947 2.418 ( 0.944 3.833 0.000) 3.947 2.458 ( -0.910 4.917 0.000) 5.000 2.458 ( 0.910 4.917 0.000) 5.000 2.486 ( -2.093 1.242 0.000) 2.434 2.486 ( 2.093 1.242 0.000) 2.434 2.521 ( -2.653 1.172 0.000) 2.900 2.521 ( 2.653 1.172 0.000) 2.900 2.560 ( -1.409 1.976 0.000) 2.427 2.560 ( 1.409 1.976 0.000) 2.427 2.602 ( -0.762 3.164 0.000) 3.254 2.602 ( 0.762 3.164 0.000) 3.254 2.641 ( -0.971 1.724 0.000) 1.979 2.641 ( 0.971 1.724 0.000) 1.979 2.679 ( -3.389 -1.892 0.000) 3.882 2.679 ( 3.389 -1.892 0.000) 3.882 2.712 ( -3.128 -2.153 0.000) 3.797 2.712 ( 3.128 -2.153 0.000) 3.797 2.778 ( -0.817 2.804 0.000) 2.921 2.778 ( 0.817 2.804 0.000) 2.921 2.793 ( -5.084 3.522 0.000) 6.185 2.793 ( 5.084 3.522 0.000) 6.185 2.816 ( -5.280 -0.287 0.000) 5.288 2.816 ( 5.280 -0.287 0.000) 5.288 2.827 ( -2.616 4.098 0.000) 4.862 2.827 ( 2.616 4.098 0.000) 4.862 2.921 ( -0.128 -2.783 0.000) 2.786 2.921 ( 0.128 -2.783 0.000) 2.786 2.977 ( -3.365 -0.880 0.000) 3.478 2.977 ( 3.365 -0.880 0.000) 3.478 2.997 ( -2.136 -1.846 0.000) 2.823 2.997 ( 2.136 -1.846 0.000) 2.823 3.051 ( -0.357 -5.784 0.000) 5.795 3.051 ( 0.357 -5.784 0.000) 5.795 3.139 ( -2.750 2.168 0.000) 3.502 3.139 ( 2.750 2.168 0.000) 3.502 3.176 ( -3.437 -0.758 0.000) 3.520 3.176 ( 3.437 -0.758 0.000) 3.520 3.200 ( -2.155 1.941 0.000) 2.900 3.200 ( 2.155 1.941 0.000) 2.900 3.245 ( -2.322 -1.895 0.000) 2.997 3.245 ( 2.322 -1.895 0.000) 2.997 3.273 ( -0.284 -4.377 0.000) 4.386 3.273 ( 0.284 -4.377 0.000) 4.386 3.314 ( -1.098 -3.945 0.000) 4.095 3.314 ( 1.098 -3.945 0.000) 4.095 3.478 ( -1.802 -0.593 0.000) 1.897 3.478 ( 1.802 -0.593 0.000) 1.897 3.502 ( -1.489 -3.285 0.000) 3.607 3.502 ( 1.489 -3.285 0.000) 3.607 3.609 ( -1.552 -1.010 0.000) 1.852 3.609 ( 1.552 -1.010 0.000) 1.852 3.655 ( -0.733 -5.927 0.000) 5.972 3.655 ( 0.733 -5.927 0.000) 5.972 3.752 ( -1.435 -0.835 0.000) 1.660 3.752 ( 1.435 -0.835 0.000) 1.660 3.785 ( -2.867 -4.767 0.000) 5.563 3.785 ( 2.867 -4.767 0.000) 5.563 3.860 ( -3.795 0.809 0.000) 3.880 3.860 ( 3.795 0.809 0.000) 3.880 3.890 ( -3.420 -2.134 0.000) 4.031 3.890 ( 3.420 -2.134 0.000) 4.031 3.954 ( -3.600 2.182 0.000) 4.210 3.954 ( 3.600 2.182 0.000) 4.210 3.982 ( -2.400 -1.312 0.000) 2.735 3.982 ( 2.400 -1.312 0.000) 2.735 4.344 ( -1.500 0.957 0.000) 1.779 4.344 ( 1.500 0.957 0.000) 1.779 4.370 ( -1.570 -1.522 0.000) 2.187 4.370 ( 1.570 -1.522 0.000) 2.187 4.457 ( -8.479 1.179 0.000) 8.560 4.457 ( 8.479 1.179 0.000) 8.560 4.474 ( -8.099 -0.190 0.000) 8.101 4.474 ( 8.099 -0.190 0.000) 8.101 4.571 ( -6.795 0.386 0.000) 6.806 4.571 ( 6.795 0.386 0.000) 6.806 4.601 ( -6.738 -2.461 0.000) 7.174 4.601 ( 6.738 -2.461 0.000) 7.174 5.245 ( -3.026 4.367 0.000) 5.313 5.245 ( 3.026 4.367 0.000) 5.313 5.260 ( -2.656 2.846 0.000) 3.892 5.260 ( 2.656 2.846 0.000) 3.892 7.457 ( -0.101 0.401 0.000) 0.414 7.457 ( 0.101 0.401 0.000) 0.414 7.469 ( -0.031 -0.780 0.000) 0.781 7.469 ( 0.031 -0.780 0.000) 0.781 7.495 ( -0.024 0.616 0.000) 0.617 7.495 ( 0.024 0.616 0.000) 0.617 7.511 ( -1.027 -0.848 0.000) 1.331 7.511 ( 1.027 -0.848 0.000) 1.331 7.520 ( -1.641 1.863 0.000) 2.483 7.520 ( 1.641 1.863 0.000) 2.483 7.572 ( -3.451 -3.588 0.000) 4.979 7.572 ( 3.451 -3.588 0.000) 4.979 8.426 ( -0.597 1.080 0.000) 1.234 8.426 ( 0.597 1.080 0.000) 1.234 8.451 ( -0.550 -1.488 0.000) 1.587 8.451 ( 0.550 -1.488 0.000) 1.587 9.012 ( -3.997 0.862 0.000) 4.089 9.012 ( 3.997 0.862 0.000) 4.089 9.027 ( -3.828 -0.579 0.000) 3.871 9.027 ( 3.828 -0.579 0.000) 3.871 9.264 ( -1.749 1.686 0.000) 2.429 9.264 ( 1.749 1.686 0.000) 2.429 9.302 ( -1.305 -2.063 0.000) 2.442 9.302 ( 1.305 -2.063 0.000) 2.442 ======================= Grid point 25 (10/27) ======================= q-point: ( 0.00 0.00 0.25) 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.302 ( 0.000 0.000 15.932) 15.932 0.373 ( 0.000 0.000 20.039) 20.039 0.623 ( 0.000 0.000 32.540) 32.540 0.816 ( 0.000 0.000 -9.939) 9.939 1.047 ( 0.000 0.000 -12.426) 12.426 1.118 ( 0.000 0.000 10.700) 10.700 1.181 ( 0.000 0.000 5.476) 5.476 1.246 ( 0.000 0.000 1.975) 1.975 1.313 ( 0.000 0.000 -4.611) 4.611 1.359 ( 0.000 0.000 2.363) 2.363 1.382 ( 0.000 0.000 -4.892) 4.892 1.513 ( 0.000 0.000 2.616) 2.616 1.519 ( 0.000 0.000 0.559) 0.559 1.583 ( 0.000 0.000 2.739) 2.739 1.592 ( 0.000 0.000 -0.721) 0.721 1.621 ( 0.000 0.000 0.647) 0.647 1.633 ( 0.000 0.000 2.359) 2.359 1.665 ( 0.000 0.000 -7.560) 7.560 1.679 ( 0.000 0.000 1.101) 1.101 1.707 ( 0.000 0.000 5.049) 5.049 1.742 ( 0.000 0.000 -1.338) 1.338 1.776 ( 0.000 0.000 -0.006) 0.006 1.778 ( 0.000 0.000 2.460) 2.460 1.788 ( 0.000 0.000 0.961) 0.961 1.795 ( 0.000 0.000 -0.759) 0.759 1.831 ( 0.000 0.000 -1.534) 1.534 1.861 ( 0.000 0.000 -1.399) 1.399 1.893 ( 0.000 0.000 -4.317) 4.317 1.905 ( 0.000 0.000 -6.094) 6.094 1.909 ( 0.000 0.000 1.579) 1.579 1.926 ( 0.000 0.000 -2.830) 2.830 1.961 ( 0.000 0.000 -10.694) 10.694 2.003 ( 0.000 0.000 -0.921) 0.921 2.014 ( 0.000 0.000 -2.046) 2.046 2.033 ( 0.000 0.000 -2.999) 2.999 2.035 ( 0.000 0.000 -0.611) 0.611 2.064 ( 0.000 0.000 -4.814) 4.814 2.081 ( 0.000 0.000 -3.266) 3.266 2.108 ( 0.000 0.000 -1.377) 1.377 2.118 ( 0.000 0.000 -0.648) 0.648 2.125 ( 0.000 0.000 -4.813) 4.813 2.153 ( 0.000 0.000 1.419) 1.419 2.194 ( 0.000 0.000 -0.505) 0.505 2.208 ( 0.000 0.000 -2.124) 2.124 2.217 ( 0.000 0.000 -3.803) 3.803 2.223 ( 0.000 0.000 2.571) 2.571 2.255 ( 0.000 0.000 -3.384) 3.384 2.273 ( 0.000 0.000 -0.790) 0.790 2.316 ( 0.000 0.000 -0.920) 0.920 2.350 ( 0.000 0.000 2.006) 2.006 2.405 ( 0.000 0.000 0.954) 0.954 2.408 ( 0.000 0.000 0.469) 0.469 2.428 ( 0.000 0.000 2.827) 2.827 2.467 ( 0.000 0.000 1.193) 1.193 2.468 ( 0.000 0.000 3.583) 3.583 2.472 ( 0.000 0.000 0.320) 0.320 2.507 ( 0.000 0.000 1.039) 1.039 2.553 ( 0.000 0.000 -3.000) 3.000 2.567 ( 0.000 0.000 2.315) 2.315 2.569 ( 0.000 0.000 0.044) 0.044 2.579 ( 0.000 0.000 1.023) 1.023 2.654 ( 0.000 0.000 -4.223) 4.223 2.657 ( 0.000 0.000 0.062) 0.062 2.661 ( 0.000 0.000 0.570) 0.570 2.675 ( 0.000 0.000 -0.362) 0.362 2.704 ( 0.000 0.000 1.208) 1.208 2.719 ( 0.000 0.000 -2.698) 2.698 2.749 ( 0.000 0.000 1.986) 1.986 2.756 ( 0.000 0.000 -0.871) 0.871 2.809 ( 0.000 0.000 3.395) 3.395 2.810 ( 0.000 0.000 -2.912) 2.912 2.847 ( 0.000 0.000 -0.622) 0.622 2.865 ( 0.000 0.000 -0.844) 0.844 2.894 ( 0.000 0.000 1.428) 1.428 2.900 ( 0.000 0.000 2.288) 2.288 2.901 ( 0.000 0.000 1.430) 1.430 2.903 ( 0.000 0.000 0.689) 0.689 2.906 ( 0.000 0.000 -5.779) 5.779 2.952 ( 0.000 0.000 -0.971) 0.971 2.976 ( 0.000 0.000 -3.178) 3.178 3.020 ( 0.000 0.000 3.796) 3.796 3.020 ( 0.000 0.000 2.767) 2.767 3.089 ( 0.000 0.000 -2.613) 2.613 3.093 ( 0.000 0.000 4.200) 4.200 3.137 ( 0.000 0.000 3.799) 3.799 3.174 ( 0.000 0.000 1.139) 1.139 3.244 ( 0.000 0.000 0.857) 0.857 3.304 ( 0.000 0.000 5.752) 5.752 3.314 ( 0.000 0.000 0.710) 0.710 3.329 ( 0.000 0.000 1.467) 1.467 3.362 ( 0.000 0.000 7.828) 7.828 3.377 ( 0.000 0.000 3.869) 3.869 3.386 ( 0.000 0.000 -0.557) 0.557 3.415 ( 0.000 0.000 -4.348) 4.348 3.454 ( 0.000 0.000 1.105) 1.105 3.457 ( 0.000 0.000 -0.585) 0.585 3.462 ( 0.000 0.000 1.778) 1.778 3.507 ( 0.000 0.000 -1.485) 1.485 3.561 ( 0.000 0.000 -3.285) 3.285 3.584 ( 0.000 0.000 -2.571) 2.571 3.643 ( 0.000 0.000 -3.488) 3.488 3.686 ( 0.000 0.000 1.172) 1.172 3.689 ( 0.000 0.000 0.098) 0.098 3.694 ( 0.000 0.000 -0.249) 0.249 3.723 ( 0.000 0.000 0.788) 0.788 3.738 ( 0.000 0.000 1.866) 1.866 3.778 ( 0.000 0.000 -1.535) 1.535 3.804 ( 0.000 0.000 2.279) 2.279 3.861 ( 0.000 0.000 -3.421) 3.421 3.900 ( 0.000 0.000 -1.221) 1.221 3.976 ( 0.000 0.000 -0.372) 0.372 4.009 ( 0.000 0.000 0.169) 0.169 4.015 ( 0.000 0.000 -0.072) 0.072 4.022 ( 0.000 0.000 1.547) 1.547 4.067 ( 0.000 0.000 1.440) 1.440 4.121 ( 0.000 0.000 -0.854) 0.854 4.134 ( 0.000 0.000 2.504) 2.504 4.228 ( 0.000 0.000 -2.416) 2.416 4.382 ( 0.000 0.000 2.412) 2.412 4.417 ( 0.000 0.000 -0.542) 0.542 4.457 ( 0.000 0.000 1.512) 1.512 4.486 ( 0.000 0.000 0.030) 0.030 4.521 ( 0.000 0.000 -0.657) 0.657 4.554 ( 0.000 0.000 -2.008) 2.008 4.646 ( 0.000 0.000 0.236) 0.236 4.653 ( 0.000 0.000 -0.036) 0.036 4.781 ( 0.000 0.000 0.320) 0.320 4.785 ( 0.000 0.000 0.129) 0.129 4.881 ( 0.000 0.000 0.678) 0.678 4.919 ( 0.000 0.000 -0.867) 0.867 5.043 ( 0.000 0.000 0.593) 0.593 5.071 ( 0.000 0.000 -0.604) 0.604 7.334 ( 0.000 0.000 0.694) 0.694 7.355 ( 0.000 0.000 -0.137) 0.137 7.433 ( 0.000 0.000 0.846) 0.846 7.464 ( 0.000 0.000 0.482) 0.482 7.470 ( 0.000 0.000 -0.721) 0.721 7.475 ( 0.000 0.000 -0.263) 0.263 7.490 ( 0.000 0.000 0.896) 0.896 7.526 ( 0.000 0.000 -0.771) 0.771 7.563 ( 0.000 0.000 0.627) 0.627 7.591 ( 0.000 0.000 -0.565) 0.565 7.614 ( 0.000 0.000 1.599) 1.599 7.740 ( 0.000 0.000 -3.555) 3.555 8.411 ( 0.000 0.000 1.646) 1.646 8.459 ( 0.000 0.000 -0.739) 0.739 8.536 ( 0.000 0.000 3.532) 3.532 8.713 ( 0.000 0.000 -4.367) 4.367 8.872 ( 0.000 0.000 0.188) 0.188 8.884 ( 0.000 0.000 -0.330) 0.330 9.106 ( 0.000 0.000 0.606) 0.606 9.137 ( 0.000 0.000 -0.669) 0.669 9.210 ( 0.000 0.000 2.961) 2.961 9.319 ( 0.000 0.000 -1.955) 1.955 9.330 ( 0.000 0.000 0.645) 0.645 9.365 ( 0.000 0.000 -0.697) 0.697 ======================= Grid point 26 (11/27) ======================= q-point: ( 0.25 0.00 0.25) 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.495 ( 14.638 0.000 8.670) 17.013 0.534 ( 12.826 0.000 12.850) 18.156 0.869 ( 4.838 0.000 -8.132) 9.462 0.932 ( 18.622 0.000 16.473) 24.863 1.103 ( 0.977 0.000 4.489) 4.594 1.116 ( -9.969 0.000 1.343) 10.059 1.135 ( 0.611 0.000 -11.641) 11.657 1.148 ( -7.944 0.000 1.818) 8.150 1.156 ( -0.856 0.000 5.795) 5.858 1.299 ( 2.106 0.000 4.585) 5.046 1.381 ( -5.648 0.000 0.753) 5.698 1.470 ( -4.917 0.000 -4.131) 6.422 1.521 ( -6.511 0.000 3.837) 7.558 1.553 ( 2.268 0.000 -0.321) 2.290 1.571 ( -2.136 0.000 -2.012) 2.934 1.636 ( 0.867 0.000 -0.196) 0.889 1.666 ( -0.369 0.000 0.600) 0.704 1.681 ( 0.425 0.000 0.789) 0.896 1.682 ( 0.156 0.000 2.448) 2.453 1.721 ( 6.049 0.000 -0.731) 6.093 1.740 ( -1.187 0.000 1.291) 1.754 1.778 ( 1.282 0.000 -1.525) 1.992 1.781 ( 0.278 0.000 0.742) 0.792 1.789 ( 0.985 0.000 -0.341) 1.042 1.827 ( -0.037 0.000 -1.666) 1.666 1.863 ( 1.931 0.000 -0.821) 2.098 1.881 ( 1.574 0.000 0.536) 1.663 1.891 ( 2.702 0.000 1.593) 3.137 1.908 ( 1.467 0.000 -0.996) 1.773 1.924 ( 1.212 0.000 -3.068) 3.298 1.957 ( 1.372 0.000 -1.081) 1.747 1.963 ( -2.892 0.000 -1.638) 3.324 1.979 ( 0.767 0.000 -1.431) 1.623 1.989 ( -1.750 0.000 -3.818) 4.200 2.012 ( -1.081 0.000 -3.643) 3.800 2.033 ( -1.955 0.000 -5.175) 5.532 2.090 ( -2.156 0.000 -2.777) 3.515 2.091 ( -3.278 0.000 0.415) 3.304 2.095 ( 2.472 0.000 -3.196) 4.040 2.132 ( 1.344 0.000 0.873) 1.603 2.142 ( 0.073 0.000 -5.249) 5.250 2.167 ( 0.813 0.000 -4.522) 4.595 2.185 ( -2.305 0.000 -3.026) 3.804 2.190 ( 3.336 0.000 1.456) 3.640 2.203 ( -0.728 0.000 -2.694) 2.791 2.241 ( -0.412 0.000 0.853) 0.947 2.250 ( -1.161 0.000 -2.966) 3.186 2.266 ( 7.273 0.000 -0.824) 7.319 2.322 ( -2.133 0.000 1.239) 2.466 2.354 ( 3.627 0.000 -0.042) 3.627 2.389 ( -2.836 0.000 -0.976) 2.999 2.408 ( 2.367 0.000 -2.756) 3.633 2.420 ( 0.150 0.000 0.072) 0.167 2.446 ( -0.630 0.000 2.442) 2.522 2.471 ( -0.278 0.000 1.805) 1.826 2.472 ( 1.638 0.000 2.619) 3.089 2.532 ( -0.900 0.000 -0.269) 0.939 2.534 ( -0.000 0.000 2.503) 2.503 2.580 ( 0.483 0.000 0.564) 0.743 2.590 ( 0.847 0.000 -1.393) 1.631 2.597 ( 3.089 0.000 1.366) 3.377 2.630 ( 2.594 0.000 -2.044) 3.303 2.631 ( -0.898 0.000 0.209) 0.922 2.683 ( -0.133 0.000 -1.037) 1.046 2.692 ( -2.011 0.000 0.724) 2.137 2.700 ( -0.019 0.000 -0.289) 0.289 2.716 ( 1.074 0.000 1.856) 2.144 2.750 ( 0.652 0.000 0.796) 1.029 2.765 ( -1.662 0.000 -0.147) 1.669 2.798 ( -0.853 0.000 1.875) 2.060 2.818 ( -4.602 0.000 -0.631) 4.645 2.822 ( -1.522 0.000 0.747) 1.696 2.839 ( -4.876 0.000 0.099) 4.877 2.863 ( -0.500 0.000 1.550) 1.629 2.867 ( -0.154 0.000 -1.349) 1.358 2.926 ( -1.629 0.000 -3.036) 3.445 2.927 ( -0.530 0.000 -1.672) 1.754 2.957 ( -5.677 0.000 1.330) 5.831 2.960 ( -0.076 0.000 -2.069) 2.071 2.982 ( -0.797 0.000 -0.918) 1.216 3.001 ( 2.217 0.000 1.484) 2.667 3.037 ( 3.788 0.000 0.300) 3.800 3.039 ( -1.928 0.000 -1.803) 2.640 3.107 ( -0.055 0.000 0.413) 0.417 3.109 ( -3.804 0.000 1.297) 4.019 3.149 ( 3.487 0.000 -4.415) 5.626 3.213 ( 0.290 0.000 6.100) 6.106 3.219 ( -8.129 0.000 -0.534) 8.146 3.259 ( -4.095 0.000 -2.025) 4.568 3.314 ( -0.685 0.000 4.188) 4.244 3.323 ( -2.999 0.000 3.911) 4.928 3.361 ( -0.900 0.000 5.541) 5.614 3.368 ( 1.376 0.000 1.999) 2.427 3.420 ( -0.663 0.000 -1.229) 1.396 3.432 ( -0.855 0.000 2.037) 2.210 3.457 ( 0.234 0.000 -1.358) 1.378 3.458 ( -0.867 0.000 4.384) 4.469 3.500 ( -0.951 0.000 -0.973) 1.361 3.584 ( 1.741 0.000 -1.710) 2.440 3.599 ( 1.834 0.000 -2.264) 2.914 3.624 ( -0.299 0.000 -0.163) 0.341 3.679 ( -1.530 0.000 2.295) 2.758 3.701 ( 0.957 0.000 0.325) 1.010 3.722 ( 0.519 0.000 0.045) 0.521 3.725 ( 0.748 0.000 0.175) 0.768 3.751 ( -0.201 0.000 -1.583) 1.596 3.758 ( -1.523 0.000 -2.863) 3.243 3.772 ( -0.716 0.000 -1.113) 1.324 3.850 ( -1.563 0.000 1.052) 1.884 3.882 ( 0.890 0.000 0.111) 0.896 3.917 ( -2.964 0.000 -1.970) 3.559 3.970 ( -3.281 0.000 0.895) 3.401 4.144 ( 10.932 0.000 0.221) 10.934 4.154 ( 10.590 0.000 -0.217) 10.593 4.158 ( 5.360 0.000 0.586) 5.392 4.188 ( 4.618 0.000 -0.050) 4.618 4.217 ( 4.757 0.000 1.369) 4.950 4.266 ( 2.277 0.000 -0.869) 2.438 4.376 ( -0.279 0.000 1.882) 1.902 4.409 ( -0.927 0.000 -0.390) 1.006 4.434 ( -1.523 0.000 1.777) 2.340 4.467 ( -3.163 0.000 0.755) 3.252 4.542 ( 4.403 0.000 0.982) 4.511 4.559 ( -7.120 0.000 0.385) 7.131 4.574 ( -7.060 0.000 -0.233) 7.064 4.592 ( 5.071 0.000 -1.227) 5.217 4.753 ( -3.103 0.000 0.436) 3.133 4.805 ( -1.328 0.000 -3.141) 3.410 4.923 ( 3.047 0.000 0.652) 3.116 4.958 ( 2.887 0.000 -0.834) 3.005 5.028 ( -1.396 0.000 0.632) 1.532 5.057 ( -1.308 0.000 -0.623) 1.449 7.392 ( 3.382 0.000 0.102) 3.383 7.436 ( 3.987 0.000 -2.217) 4.562 7.449 ( 1.462 0.000 0.824) 1.678 7.467 ( 0.710 0.000 -0.002) 0.710 7.478 ( -0.205 0.000 0.866) 0.890 7.485 ( 1.386 0.000 -0.716) 1.560 7.505 ( 0.841 0.000 -2.249) 2.401 7.530 ( 1.263 0.000 -2.138) 2.483 7.540 ( -2.013 0.000 0.685) 2.126 7.570 ( -1.844 0.000 -0.602) 1.940 7.586 ( -1.887 0.000 0.871) 2.079 7.708 ( -2.771 0.000 -3.773) 4.682 8.419 ( 0.837 0.000 2.031) 2.197 8.472 ( 1.124 0.000 -0.661) 1.303 8.509 ( -2.425 0.000 3.933) 4.620 8.595 ( -6.100 0.000 3.168) 6.873 8.909 ( 3.356 0.000 0.260) 3.366 8.925 ( 3.630 0.000 -0.392) 3.652 9.075 ( -2.923 0.000 0.556) 2.975 9.103 ( -3.129 0.000 -0.626) 3.191 9.220 ( 1.160 0.000 2.648) 2.891 9.299 ( -2.050 0.000 1.762) 2.704 9.324 ( 0.517 0.000 -1.874) 1.944 9.357 ( -0.683 0.000 -0.981) 1.196 ======================= Grid point 27 (12/27) ======================= q-point: (-0.50 0.00 0.25) 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.818 ( -15.505 0.000 3.567) 15.910 0.818 ( 15.505 0.000 3.567) 15.910 0.823 ( -13.789 0.000 6.172) 15.107 0.823 ( 13.789 0.000 6.172) 15.107 1.002 ( -7.115 0.000 -3.596) 7.972 1.002 ( 7.115 0.000 -3.596) 7.972 1.175 ( -3.557 0.000 1.345) 3.803 1.175 ( 3.557 0.000 1.345) 3.803 1.293 ( -6.786 0.000 -5.817) 8.938 1.293 ( 6.786 0.000 -5.817) 8.938 1.388 ( -5.762 0.000 4.198) 7.129 1.388 ( 5.762 0.000 4.198) 7.129 1.535 ( -15.642 0.000 6.660) 17.001 1.535 ( 15.642 0.000 6.660) 17.001 1.603 ( -0.349 0.000 -0.495) 0.605 1.603 ( 0.349 0.000 -0.495) 0.605 1.625 ( -4.026 0.000 1.261) 4.219 1.625 ( 4.026 0.000 1.261) 4.219 1.685 ( -1.389 0.000 2.528) 2.885 1.685 ( 1.389 0.000 2.528) 2.885 1.795 ( -0.385 0.000 0.891) 0.971 1.795 ( 0.385 0.000 0.891) 0.971 1.809 ( -4.725 0.000 1.281) 4.896 1.809 ( 4.725 0.000 1.281) 4.896 1.840 ( -2.734 0.000 -1.770) 3.257 1.840 ( 2.734 0.000 -1.770) 3.257 1.896 ( -1.071 0.000 -0.849) 1.367 1.896 ( 1.071 0.000 -0.849) 1.367 1.903 ( -4.426 0.000 -3.162) 5.440 1.903 ( 4.426 0.000 -3.162) 5.440 1.964 ( -2.786 0.000 -2.233) 3.570 1.964 ( 2.786 0.000 -2.233) 3.570 1.996 ( -2.191 0.000 -0.427) 2.232 1.996 ( 2.191 0.000 -0.427) 2.232 2.023 ( -1.221 0.000 -3.453) 3.662 2.023 ( 1.221 0.000 -3.453) 3.662 2.060 ( -2.084 0.000 -2.852) 3.532 2.060 ( 2.084 0.000 -2.852) 3.532 2.139 ( -1.167 0.000 -2.031) 2.342 2.139 ( 1.167 0.000 -2.031) 2.342 2.169 ( -0.273 0.000 -4.677) 4.685 2.169 ( 0.256 0.000 -4.644) 4.651 2.170 ( -1.437 0.000 -0.797) 1.643 2.170 ( 1.453 0.000 -0.758) 1.639 2.227 ( -0.734 0.000 -0.885) 1.150 2.227 ( 0.734 0.000 -0.885) 1.150 2.271 ( -2.525 0.000 1.495) 2.934 2.271 ( 2.525 0.000 1.495) 2.934 2.365 ( -2.732 0.000 -0.612) 2.799 2.365 ( 2.732 0.000 -0.612) 2.799 2.439 ( -1.388 0.000 -1.781) 2.258 2.439 ( 1.388 0.000 -1.781) 2.258 2.456 ( -1.690 0.000 1.035) 1.982 2.456 ( 1.690 0.000 1.035) 1.982 2.470 ( -1.372 0.000 -1.994) 2.421 2.470 ( 1.372 0.000 -1.994) 2.421 2.555 ( -3.894 0.000 -0.737) 3.963 2.555 ( 3.894 0.000 -0.737) 3.963 2.563 ( -1.999 0.000 0.734) 2.130 2.563 ( 1.999 0.000 0.734) 2.130 2.648 ( -0.383 0.000 0.321) 0.500 2.648 ( 0.383 0.000 0.321) 0.500 2.664 ( -3.729 0.000 0.628) 3.782 2.664 ( 3.729 0.000 0.628) 3.782 2.694 ( -3.093 0.000 0.647) 3.159 2.694 ( 3.093 0.000 0.647) 3.159 2.721 ( -3.097 0.000 -0.724) 3.180 2.721 ( 3.097 0.000 -0.724) 3.180 2.745 ( -4.053 0.000 -0.804) 4.132 2.745 ( 4.053 0.000 -0.804) 4.132 2.784 ( -2.329 0.000 1.557) 2.801 2.784 ( 2.329 0.000 1.557) 2.801 2.801 ( -2.824 0.000 3.371) 4.398 2.801 ( 2.824 0.000 3.371) 4.398 2.838 ( -2.230 0.000 0.414) 2.268 2.838 ( 2.230 0.000 0.414) 2.268 2.887 ( -2.147 0.000 1.128) 2.425 2.887 ( 2.147 0.000 1.128) 2.425 2.940 ( -1.418 0.000 -4.573) 4.788 2.940 ( 1.418 0.000 -4.573) 4.788 3.058 ( -0.404 0.000 -2.140) 2.178 3.058 ( 0.404 0.000 -2.140) 2.178 3.079 ( -0.272 0.000 -1.783) 1.804 3.079 ( 0.272 0.000 -1.783) 1.804 3.159 ( -2.986 0.000 -1.027) 3.158 3.159 ( 2.986 0.000 -1.027) 3.158 3.176 ( -3.566 0.000 -0.950) 3.690 3.176 ( 3.566 0.000 -0.950) 3.690 3.256 ( -3.611 0.000 5.594) 6.658 3.256 ( 3.611 0.000 5.594) 6.658 3.342 ( -2.315 0.000 4.495) 5.057 3.342 ( 2.315 0.000 4.495) 5.057 3.405 ( -1.738 0.000 1.945) 2.609 3.405 ( 1.738 0.000 1.945) 2.609 3.412 ( -1.830 0.000 4.196) 4.578 3.412 ( 1.830 0.000 4.196) 4.578 3.474 ( -1.236 0.000 -0.925) 1.544 3.474 ( 1.236 0.000 -0.925) 1.544 3.610 ( -0.857 0.000 -0.191) 0.878 3.610 ( 0.857 0.000 -0.191) 0.878 3.651 ( -1.456 0.000 0.112) 1.460 3.651 ( 1.456 0.000 0.112) 1.460 3.717 ( -0.539 0.000 0.533) 0.758 3.717 ( 0.539 0.000 0.533) 0.758 3.742 ( -0.610 0.000 -3.982) 4.028 3.742 ( 0.610 0.000 -3.982) 4.028 3.750 ( -1.251 0.000 -0.807) 1.488 3.750 ( 1.251 0.000 -0.807) 1.488 3.857 ( -1.659 0.000 -0.257) 1.679 3.857 ( 1.659 0.000 -0.257) 1.679 3.917 ( -1.737 0.000 0.324) 1.767 3.917 ( 1.737 0.000 0.324) 1.767 4.247 ( -2.282 0.000 0.693) 2.385 4.247 ( 2.282 0.000 0.693) 2.385 4.268 ( -2.218 0.000 -0.068) 2.220 4.268 ( 2.218 0.000 -0.068) 2.220 4.375 ( -10.285 0.000 0.240) 10.288 4.375 ( 10.285 0.000 0.240) 10.288 4.381 ( -1.024 0.000 1.242) 1.609 4.381 ( 1.024 0.000 1.242) 1.609 4.385 ( -10.668 0.000 -0.166) 10.669 4.385 ( 10.668 0.000 -0.166) 10.669 4.425 ( -0.703 0.000 0.633) 0.946 4.425 ( 0.703 0.000 0.633) 0.946 4.657 ( -5.599 0.000 0.735) 5.647 4.657 ( 5.599 0.000 0.735) 5.647 4.719 ( -5.955 0.000 -1.851) 6.236 4.719 ( 5.955 0.000 -1.851) 6.236 4.983 ( -2.418 0.000 0.473) 2.463 4.983 ( 2.418 0.000 0.473) 2.463 5.018 ( -2.271 0.000 -0.558) 2.338 5.018 ( 2.271 0.000 -0.558) 2.338 7.459 ( -0.937 0.000 0.394) 1.016 7.459 ( 0.937 0.000 0.394) 1.016 7.487 ( -2.074 0.000 0.514) 2.137 7.487 ( 2.074 0.000 0.514) 2.137 7.490 ( -2.372 0.000 0.732) 2.483 7.490 ( 2.372 0.000 0.732) 2.483 7.497 ( -0.835 0.000 -0.192) 0.857 7.497 ( 0.835 0.000 -0.192) 0.857 7.525 ( -2.222 0.000 -0.635) 2.311 7.525 ( 2.222 0.000 -0.635) 2.311 7.635 ( -4.094 0.000 -5.185) 6.606 7.635 ( 4.094 0.000 -5.185) 6.606 8.450 ( -2.143 0.000 2.968) 3.661 8.450 ( 2.143 0.000 2.968) 3.661 8.514 ( -2.497 0.000 1.381) 2.853 8.514 ( 2.497 0.000 1.381) 2.853 8.994 ( -4.293 0.000 0.385) 4.310 8.994 ( 4.293 0.000 0.385) 4.310 9.017 ( -4.624 0.000 -0.485) 4.649 9.017 ( 4.624 0.000 -0.485) 4.649 9.255 ( -2.067 0.000 2.054) 2.914 9.255 ( 2.067 0.000 2.054) 2.914 9.340 ( -0.896 0.000 -1.506) 1.753 9.340 ( 0.896 0.000 -1.506) 1.753 ======================= Grid point 30 (13/27) ======================= q-point: ( 0.00 0.20 0.25) 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.527 ( 0.000 13.239 13.233) 18.719 0.529 ( 0.000 10.887 15.541) 18.975 0.926 ( 0.000 26.777 14.889) 30.638 0.964 ( 0.000 10.925 -9.565) 14.520 1.074 ( 0.000 -4.191 12.094) 12.800 1.076 ( 0.000 2.836 -10.701) 11.071 1.204 ( 0.000 2.877 4.769) 5.570 1.272 ( 0.000 1.281 1.303) 1.827 1.297 ( 0.000 -2.804 -3.169) 4.231 1.396 ( 0.000 2.401 -3.049) 3.881 1.406 ( 0.000 2.145 2.648) 3.408 1.502 ( 0.000 -2.119 4.085) 4.602 1.519 ( 0.000 -1.965 2.877) 3.484 1.537 ( 0.000 -3.802 0.516) 3.837 1.566 ( 0.000 3.472 -0.948) 3.599 1.624 ( 0.000 -2.094 0.331) 2.120 1.644 ( 0.000 -2.647 -0.724) 2.744 1.657 ( 0.000 0.471 2.037) 2.091 1.731 ( 0.000 4.576 0.962) 4.676 1.753 ( 0.000 4.038 0.279) 4.047 1.765 ( 0.000 3.670 -5.399) 6.529 1.776 ( 0.000 0.571 -1.019) 1.168 1.801 ( 0.000 0.764 1.265) 1.477 1.847 ( 0.000 -0.745 0.770) 1.071 1.861 ( 0.000 1.194 -2.241) 2.539 1.866 ( 0.000 0.330 -3.872) 3.886 1.870 ( 0.000 8.207 1.568) 8.356 1.886 ( 0.000 2.221 -3.702) 4.317 1.913 ( 0.000 2.949 -8.310) 8.818 1.929 ( 0.000 0.093 -3.407) 3.408 1.978 ( 0.000 -1.102 -1.117) 1.569 1.988 ( 0.000 1.693 -3.094) 3.527 2.006 ( 0.000 -0.012 -2.343) 2.343 2.016 ( 0.000 1.297 -3.293) 3.539 2.033 ( 0.000 -2.796 -3.077) 4.158 2.055 ( 0.000 4.131 0.654) 4.182 2.088 ( 0.000 4.639 -2.040) 5.068 2.094 ( 0.000 7.473 0.728) 7.509 2.117 ( 0.000 -1.491 -0.168) 1.500 2.121 ( 0.000 5.592 -4.763) 7.346 2.166 ( 0.000 0.704 0.173) 0.725 2.178 ( 0.000 0.713 -0.764) 1.045 2.204 ( 0.000 -0.362 -1.913) 1.947 2.207 ( 0.000 5.741 -5.005) 7.616 2.236 ( 0.000 0.323 -0.834) 0.894 2.241 ( 0.000 2.779 -2.084) 3.473 2.278 ( 0.000 5.162 1.504) 5.377 2.305 ( 0.000 4.289 -0.873) 4.377 2.315 ( 0.000 1.044 1.422) 1.764 2.349 ( 0.000 0.426 0.594) 0.731 2.412 ( 0.000 -1.073 1.035) 1.490 2.441 ( 0.000 1.608 1.855) 2.455 2.454 ( 0.000 1.505 -0.915) 1.761 2.457 ( 0.000 -1.641 0.950) 1.896 2.475 ( 0.000 1.259 1.502) 1.960 2.480 ( 0.000 3.211 1.380) 3.495 2.514 ( 0.000 -0.337 1.951) 1.980 2.532 ( 0.000 -7.162 -0.926) 7.222 2.564 ( 0.000 -0.708 -0.209) 0.738 2.573 ( 0.000 0.085 1.137) 1.140 2.588 ( 0.000 -0.024 -0.307) 0.308 2.601 ( 0.000 -1.737 0.707) 1.876 2.614 ( 0.000 -2.492 -0.320) 2.512 2.615 ( 0.000 -0.103 -1.389) 1.393 2.689 ( 0.000 -0.074 0.554) 0.559 2.691 ( 0.000 0.615 -0.416) 0.743 2.722 ( 0.000 -0.182 -2.299) 2.306 2.723 ( 0.000 -0.984 4.305) 4.416 2.750 ( 0.000 -0.680 -0.138) 0.693 2.772 ( 0.000 -2.109 3.056) 3.713 2.799 ( 0.000 -0.867 -2.410) 2.561 2.846 ( 0.000 -0.102 1.036) 1.041 2.853 ( 0.000 -3.371 -1.229) 3.588 2.864 ( 0.000 -0.320 -1.157) 1.201 2.868 ( 0.000 -0.761 0.081) 0.765 2.888 ( 0.000 -0.800 -0.125) 0.810 2.926 ( 0.000 0.260 -2.889) 2.901 2.938 ( 0.000 2.547 2.420) 3.513 2.954 ( 0.000 -0.215 -1.047) 1.068 2.972 ( 0.000 -2.864 -0.266) 2.876 3.023 ( 0.000 -0.135 2.738) 2.741 3.038 ( 0.000 1.144 2.214) 2.492 3.100 ( 0.000 0.490 0.487) 0.691 3.109 ( 0.000 1.349 0.606) 1.479 3.109 ( 0.000 0.365 4.635) 4.649 3.173 ( 0.000 -1.023 0.685) 1.231 3.227 ( 0.000 -1.403 0.012) 1.403 3.294 ( 0.000 -1.240 3.110) 3.348 3.313 ( 0.000 -1.477 1.892) 2.400 3.321 ( 0.000 0.615 3.046) 3.107 3.346 ( 0.000 -3.120 3.761) 4.887 3.359 ( 0.000 -0.476 7.212) 7.227 3.378 ( 0.000 -1.763 -0.313) 1.791 3.382 ( 0.000 -2.936 -4.073) 5.021 3.440 ( 0.000 -0.183 1.591) 1.601 3.458 ( 0.000 -0.484 -0.199) 0.523 3.485 ( 0.000 -2.792 -2.178) 3.541 3.493 ( 0.000 0.631 -1.253) 1.403 3.554 ( 0.000 -1.091 -3.744) 3.900 3.589 ( 0.000 1.547 -2.773) 3.175 3.614 ( 0.000 -2.751 -2.907) 4.002 3.631 ( 0.000 -2.473 -0.321) 2.494 3.697 ( 0.000 -1.025 -0.658) 1.218 3.730 ( 0.000 2.925 -0.283) 2.938 3.745 ( 0.000 0.893 1.932) 2.128 3.754 ( 0.000 0.173 -3.117) 3.122 3.819 ( 0.000 -1.893 -0.773) 2.045 3.846 ( 0.000 -0.267 3.935) 3.944 3.885 ( 0.000 -2.565 0.424) 2.600 3.906 ( 0.000 -6.873 -0.300) 6.879 3.911 ( 0.000 -3.386 0.003) 3.386 3.968 ( 0.000 -0.214 -3.780) 3.786 3.973 ( 0.000 -2.294 1.227) 2.602 4.001 ( 0.000 -0.959 -2.851) 3.008 4.009 ( 0.000 -2.954 -1.611) 3.365 4.041 ( 0.000 -0.266 0.137) 0.299 4.137 ( 0.000 0.455 1.966) 2.018 4.219 ( 0.000 -1.405 -2.054) 2.488 4.314 ( 0.000 -10.300 -0.682) 10.323 4.319 ( 0.000 -12.412 -1.086) 12.459 4.376 ( 0.000 -1.898 3.064) 3.604 4.409 ( 0.000 -1.636 0.199) 1.648 4.465 ( 0.000 -0.664 1.261) 1.425 4.511 ( 0.000 -2.453 -0.150) 2.457 4.646 ( 0.000 -0.154 0.138) 0.207 4.650 ( 0.000 -0.295 -0.014) 0.295 4.764 ( 0.000 -0.533 0.090) 0.541 4.767 ( 0.000 -0.606 -0.136) 0.621 5.004 ( 0.000 8.675 0.617) 8.697 5.047 ( 0.000 8.092 -1.973) 8.329 5.175 ( 0.000 9.374 0.272) 9.378 5.192 ( 0.000 8.688 -0.413) 8.698 7.337 ( 0.000 0.314 0.661) 0.732 7.355 ( 0.000 -0.040 -0.039) 0.056 7.436 ( 0.000 0.282 0.725) 0.778 7.460 ( 0.000 -0.694 0.131) 0.706 7.461 ( 0.000 -0.215 0.298) 0.368 7.470 ( 0.000 -0.415 -0.279) 0.500 7.486 ( 0.000 -0.308 0.826) 0.882 7.515 ( 0.000 -1.052 -0.506) 1.167 7.567 ( 0.000 0.431 0.461) 0.631 7.598 ( 0.000 0.176 -1.438) 1.449 7.617 ( 0.000 0.341 1.264) 1.309 7.713 ( 0.000 -2.273 -2.209) 3.169 8.414 ( 0.000 0.288 1.440) 1.469 8.453 ( 0.000 -0.569 -0.486) 0.748 8.518 ( 0.000 -1.559 2.673) 3.095 8.559 ( 0.000 -7.282 4.981) 8.822 8.885 ( 0.000 1.243 0.634) 1.395 8.939 ( 0.000 1.504 -1.873) 2.402 9.110 ( 0.000 0.349 0.571) 0.669 9.136 ( 0.000 -0.231 -0.427) 0.486 9.200 ( 0.000 -0.154 1.966) 1.972 9.298 ( 0.000 -1.968 -1.866) 2.712 9.312 ( 0.000 -0.735 1.051) 1.283 9.352 ( 0.000 -1.103 -0.838) 1.386 ======================= Grid point 31 (14/27) ======================= q-point: ( 0.25 0.20 0.25) 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.612 ( 9.985 7.833 11.442) 17.087 0.733 ( 12.155 14.494 7.266) 20.263 0.989 ( 1.030 8.596 -6.412) 10.773 1.056 ( 4.016 3.294 8.694) 10.128 1.082 ( 2.485 6.109 2.545) 7.069 1.160 ( 5.406 2.059 -2.485) 6.296 1.198 ( 1.223 8.230 4.578) 9.497 1.213 ( -2.025 4.140 -0.697) 4.661 1.254 ( -6.274 8.610 -0.702) 10.677 1.322 ( -1.138 1.939 3.698) 4.328 1.377 ( -3.487 0.952 1.310) 3.845 1.463 ( -1.916 -2.112 -0.539) 2.902 1.469 ( -3.633 -3.443 3.501) 6.109 1.516 ( -2.235 -3.620 -2.158) 4.771 1.563 ( 0.357 -0.048 -1.682) 1.720 1.613 ( 1.008 -1.288 0.697) 1.778 1.657 ( -2.304 0.767 1.452) 2.830 1.694 ( -2.187 0.630 -0.014) 2.276 1.724 ( 0.968 -1.687 -0.689) 2.063 1.729 ( -0.963 -0.294 -0.603) 1.174 1.747 ( 1.101 -0.617 0.742) 1.464 1.771 ( -0.805 1.165 -0.635) 1.552 1.800 ( -2.007 0.646 -0.709) 2.225 1.817 ( 2.163 0.492 0.027) 2.218 1.848 ( 3.060 5.775 0.141) 6.537 1.885 ( 1.814 -0.043 -0.060) 1.815 1.896 ( 1.440 -1.564 -2.421) 3.222 1.918 ( 2.011 -2.241 -1.983) 3.605 1.929 ( -1.247 1.443 -3.182) 3.709 1.944 ( -0.922 2.988 -0.865) 3.245 1.982 ( -0.808 -0.400 -5.024) 5.105 1.999 ( 1.301 6.751 -0.442) 6.889 2.019 ( 0.031 3.341 -1.814) 3.802 2.022 ( 0.006 3.016 -3.090) 4.318 2.042 ( 0.149 4.477 -0.858) 4.561 2.063 ( 1.848 4.217 0.666) 4.653 2.081 ( -0.860 2.311 -1.118) 2.707 2.090 ( -2.568 4.464 -0.749) 5.204 2.111 ( -0.414 1.662 -1.568) 2.322 2.154 ( 2.596 0.275 -2.908) 3.908 2.176 ( 2.625 2.197 -1.812) 3.873 2.183 ( 1.013 3.460 -3.934) 5.336 2.189 ( 0.416 0.487 -3.887) 3.939 2.219 ( -0.223 2.555 -1.437) 2.939 2.237 ( 0.607 3.100 -1.012) 3.317 2.256 ( 0.965 4.556 -0.071) 4.658 2.275 ( -1.711 4.681 -0.150) 4.986 2.303 ( 3.827 3.510 0.153) 5.195 2.340 ( -0.403 1.257 1.698) 2.151 2.369 ( 3.929 1.657 -0.996) 4.379 2.397 ( -1.591 -1.101 -0.480) 1.994 2.414 ( -1.545 1.059 -1.353) 2.311 2.435 ( 1.927 2.769 -1.168) 3.570 2.461 ( -1.120 0.163 -2.341) 2.600 2.482 ( 0.252 0.680 2.243) 2.357 2.499 ( -0.725 0.064 1.227) 1.426 2.512 ( -0.579 -0.549 1.612) 1.798 2.528 ( -0.351 -0.824 0.337) 0.957 2.558 ( 0.611 -6.344 0.882) 6.435 2.571 ( 1.815 -2.905 1.686) 3.818 2.574 ( -0.629 0.098 -0.355) 0.729 2.605 ( 0.782 -1.955 0.238) 2.119 2.620 ( 2.271 0.242 -0.652) 2.375 2.646 ( 1.957 1.334 0.610) 2.445 2.678 ( -1.602 -1.141 -0.018) 1.967 2.708 ( -0.476 0.010 -0.464) 0.665 2.724 ( 1.247 0.822 1.090) 1.849 2.732 ( 0.351 -1.686 1.324) 2.172 2.750 ( -0.406 -1.792 1.066) 2.124 2.783 ( -2.127 -0.331 0.934) 2.346 2.790 ( -3.427 -2.589 0.666) 4.347 2.824 ( -2.065 -0.262 -0.288) 2.101 2.835 ( 1.654 -1.505 -1.817) 2.881 2.862 ( -2.647 1.100 1.541) 3.254 2.882 ( 0.597 0.578 -0.888) 1.216 2.900 ( -2.013 -1.509 -1.142) 2.762 2.926 ( -2.527 -0.618 -0.132) 2.605 2.943 ( 0.641 -1.134 0.708) 1.483 2.959 ( -3.202 0.091 2.086) 3.823 2.974 ( 0.411 -0.201 -0.592) 0.748 2.989 ( -0.074 -0.684 -3.305) 3.376 3.038 ( 1.762 0.445 1.914) 2.639 3.052 ( -2.984 0.499 -1.322) 3.301 3.108 ( -1.391 -0.778 0.757) 1.765 3.125 ( -0.790 1.012 -0.366) 1.335 3.137 ( 0.518 0.154 -1.829) 1.907 3.192 ( -0.581 -1.559 5.888) 6.118 3.222 ( -6.532 0.154 0.089) 6.534 3.249 ( -4.193 -0.603 -1.717) 4.571 3.295 ( -0.760 -0.735 1.935) 2.205 3.320 ( -2.754 -1.018 3.770) 4.778 3.333 ( -0.489 -2.644 4.024) 4.839 3.354 ( 1.094 -1.806 3.537) 4.120 3.397 ( -0.437 -2.105 -1.000) 2.371 3.429 ( -1.175 -1.391 1.476) 2.344 3.439 ( -1.423 -2.221 2.921) 3.936 3.455 ( -0.334 -0.402 -1.021) 1.147 3.500 ( 0.726 -1.244 0.182) 1.452 3.550 ( -0.775 -3.009 -1.630) 3.509 3.592 ( 0.769 0.170 -2.138) 2.278 3.604 ( 0.067 -2.213 -1.655) 2.764 3.621 ( -1.530 -1.613 0.134) 2.228 3.718 ( -0.151 -1.393 0.264) 1.426 3.721 ( 0.601 -0.575 -2.423) 2.562 3.755 ( 1.093 2.297 0.610) 2.616 3.782 ( 0.985 2.407 -1.773) 3.148 3.808 ( -0.352 0.394 -1.287) 1.392 3.836 ( -1.831 -1.145 0.653) 2.256 3.846 ( -1.645 -1.361 -0.182) 2.143 3.881 ( -0.775 -2.114 0.047) 2.253 3.905 ( -1.403 4.355 -0.802) 4.645 3.960 ( -2.396 -0.537 -0.383) 2.485 4.014 ( 3.360 -8.830 0.392) 9.456 4.045 ( 3.395 -9.303 -0.656) 9.925 4.065 ( 4.423 -9.321 0.325) 10.323 4.081 ( 1.860 -6.970 -0.234) 7.218 4.238 ( 7.037 1.213 0.966) 7.206 4.255 ( 5.791 -0.295 -0.027) 5.798 4.351 ( 2.661 -3.791 0.478) 4.656 4.368 ( 1.519 -3.138 0.440) 3.514 4.391 ( 1.638 -3.230 1.471) 3.908 4.417 ( 0.415 -2.478 0.501) 2.562 4.487 ( 3.094 -1.994 0.949) 3.801 4.523 ( 3.492 -2.976 -0.519) 4.617 4.584 ( -5.621 1.076 0.146) 5.725 4.592 ( -5.617 1.141 -0.218) 5.736 4.718 ( -4.079 -1.844 0.246) 4.484 4.746 ( -2.525 -2.743 -1.541) 4.034 5.045 ( 3.138 8.598 0.526) 9.168 5.082 ( 2.614 8.101 -1.396) 8.626 5.158 ( -1.620 9.233 0.342) 9.380 5.177 ( -1.381 8.609 -0.454) 8.731 7.394 ( 3.537 0.184 0.133) 3.544 7.426 ( 4.868 -0.968 -1.906) 5.316 7.451 ( 1.450 0.238 0.643) 1.604 7.461 ( 0.399 -0.426 0.387) 0.700 7.472 ( 0.526 -0.447 0.325) 0.762 7.482 ( 1.225 -0.338 -0.453) 1.349 7.490 ( 0.642 -0.916 -0.455) 1.208 7.514 ( 0.420 -1.176 -0.622) 1.395 7.545 ( -1.942 0.436 0.436) 2.038 7.574 ( -2.295 0.189 -0.683) 2.402 7.587 ( -2.335 0.028 0.365) 2.364 7.682 ( -2.805 -2.300 -2.700) 4.522 8.421 ( 0.711 0.190 1.752) 1.900 8.463 ( 0.849 -0.801 -0.375) 1.226 8.492 ( -2.071 -1.428 3.671) 4.450 8.533 ( -1.846 -3.818 3.277) 5.360 8.920 ( 3.186 1.040 0.549) 3.396 8.955 ( 2.171 1.579 -0.785) 2.797 9.079 ( -2.833 0.430 0.545) 2.917 9.104 ( -2.924 0.017 -0.422) 2.955 9.215 ( 1.402 -0.052 1.732) 2.229 9.293 ( -1.598 -0.281 1.175) 2.003 9.305 ( 0.671 -1.797 -1.772) 2.611 9.344 ( -0.750 -1.191 -1.039) 1.749 ======================= Grid point 32 (15/27) ======================= q-point: (-0.50 0.20 0.25) 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.852 ( -11.273 3.899 5.914) 13.314 0.852 ( 11.273 3.899 5.914) 13.314 0.984 ( -10.488 12.662 2.644) 16.653 0.984 ( 10.488 12.662 2.644) 16.653 1.125 ( -3.064 7.275 -0.467) 7.908 1.125 ( 3.064 7.275 -0.467) 7.908 1.177 ( -2.948 1.356 1.922) 3.771 1.177 ( 2.948 1.356 1.922) 3.771 1.317 ( -6.729 3.615 -8.025) 11.079 1.317 ( 6.729 3.615 -8.025) 11.079 1.372 ( -4.977 -2.437 2.453) 6.060 1.372 ( 4.977 -2.437 2.453) 6.060 1.536 ( -4.215 -1.390 2.074) 4.899 1.536 ( 4.215 -1.390 2.074) 4.899 1.570 ( -8.301 0.675 2.749) 8.771 1.570 ( 8.301 0.675 2.749) 8.771 1.653 ( -1.654 -1.598 1.041) 2.524 1.653 ( 1.654 -1.598 1.041) 2.524 1.706 ( -1.827 2.684 2.282) 3.969 1.706 ( 1.827 2.684 2.282) 3.969 1.770 ( -0.815 -3.045 -0.474) 3.188 1.770 ( 0.815 -3.045 -0.474) 3.188 1.806 ( -5.874 1.732 1.175) 6.236 1.806 ( 5.874 1.732 1.175) 6.236 1.888 ( -2.776 -1.281 -1.390) 3.358 1.888 ( 2.776 -1.281 -1.390) 3.358 1.921 ( -0.640 -1.534 -1.714) 2.388 1.921 ( 0.640 -1.534 -1.714) 2.388 1.941 ( -3.224 2.472 -3.794) 5.559 1.941 ( 3.224 2.472 -3.794) 5.559 1.991 ( -0.946 3.397 -2.167) 4.138 1.991 ( 0.946 3.397 -2.167) 4.138 2.010 ( -0.859 5.999 1.486) 6.239 2.010 ( 0.859 5.999 1.486) 6.239 2.037 ( -0.897 4.614 -0.992) 4.804 2.037 ( 0.897 4.614 -0.992) 4.804 2.075 ( -2.032 3.203 -2.608) 4.603 2.075 ( 2.032 3.203 -2.608) 4.603 2.155 ( -2.952 0.230 -1.194) 3.193 2.155 ( 2.952 0.230 -1.194) 3.193 2.193 ( -0.609 3.430 -4.179) 5.441 2.193 ( 0.609 3.430 -4.179) 5.441 2.209 ( -2.005 4.569 -1.115) 5.113 2.209 ( 2.005 4.569 -1.115) 5.113 2.254 ( -0.623 4.348 -1.507) 4.643 2.254 ( 0.623 4.348 -1.507) 4.643 2.320 ( -1.534 2.608 1.929) 3.588 2.320 ( 1.534 2.608 1.929) 3.588 2.376 ( -3.288 0.912 0.160) 3.416 2.376 ( 3.288 0.912 0.160) 3.416 2.424 ( -0.594 0.049 -2.545) 2.614 2.424 ( 0.594 0.049 -2.545) 2.614 2.467 ( -1.316 -0.084 1.418) 1.937 2.467 ( 1.316 -0.084 1.418) 1.937 2.478 ( -1.394 0.872 -1.757) 2.406 2.478 ( 1.394 0.872 -1.757) 2.406 2.537 ( -1.513 -0.890 -0.237) 1.771 2.537 ( 1.513 -0.890 -0.237) 1.771 2.556 ( -3.484 -3.422 -0.393) 4.900 2.556 ( 3.484 -3.422 -0.393) 4.900 2.594 ( -1.632 -1.685 0.281) 2.363 2.594 ( 1.632 -1.685 0.281) 2.363 2.649 ( -1.377 -3.127 0.418) 3.442 2.649 ( 1.377 -3.127 0.418) 3.442 2.702 ( -2.794 0.966 1.578) 3.352 2.702 ( 2.794 0.966 1.578) 3.352 2.718 ( -2.470 0.218 0.863) 2.625 2.718 ( 2.470 0.218 0.863) 2.625 2.764 ( -2.474 0.946 0.221) 2.658 2.764 ( 2.474 0.946 0.221) 2.658 2.778 ( -2.508 0.861 0.067) 2.653 2.778 ( 2.508 0.861 0.067) 2.653 2.797 ( -1.030 -0.964 2.089) 2.521 2.797 ( 1.030 -0.964 2.089) 2.521 2.832 ( -1.195 -0.368 1.090) 1.659 2.832 ( 1.195 -0.368 1.090) 1.659 2.901 ( -0.963 1.427 -0.288) 1.745 2.901 ( 0.963 1.427 -0.288) 1.745 2.940 ( -2.485 -0.223 -4.232) 4.913 2.940 ( 2.485 -0.223 -4.232) 4.913 3.016 ( -0.372 -2.189 -1.879) 2.909 3.016 ( 0.372 -2.189 -1.879) 2.909 3.104 ( -0.525 -0.133 -0.621) 0.824 3.104 ( 0.525 -0.133 -0.621) 0.824 3.130 ( -0.549 -1.051 -0.942) 1.515 3.130 ( 0.549 -1.051 -0.942) 1.515 3.168 ( -3.196 -0.581 -1.586) 3.615 3.168 ( 3.196 -0.581 -1.586) 3.615 3.253 ( -3.587 -0.727 5.230) 6.384 3.253 ( 3.587 -0.727 5.230) 6.384 3.328 ( -1.727 -1.341 4.906) 5.372 3.328 ( 1.727 -1.341 4.906) 5.372 3.381 ( -2.078 -2.885 1.724) 3.951 3.381 ( 2.078 -2.885 1.724) 3.951 3.399 ( -2.054 -1.468 2.807) 3.775 3.399 ( 2.054 -1.468 2.807) 3.775 3.478 ( -2.001 0.040 -0.423) 2.046 3.478 ( 2.001 0.040 -0.423) 2.046 3.571 ( -2.336 -3.828 0.616) 4.526 3.571 ( 2.336 -3.828 0.616) 4.526 3.611 ( -0.392 -1.185 -2.034) 2.386 3.611 ( 0.392 -1.185 -2.034) 2.386 3.722 ( -0.556 -0.302 -1.266) 1.415 3.722 ( 0.556 -0.302 -1.266) 1.415 3.776 ( -1.997 -0.187 -0.943) 2.216 3.776 ( 1.997 -0.187 -0.943) 2.216 3.809 ( -1.090 3.245 -2.057) 3.994 3.809 ( 1.090 3.245 -2.057) 3.994 3.852 ( -1.547 0.810 0.640) 1.860 3.852 ( 1.547 0.810 0.640) 1.860 3.914 ( -1.732 -0.234 0.210) 1.761 3.914 ( 1.732 -0.234 0.210) 1.761 4.069 ( -1.435 -13.427 0.655) 13.519 4.069 ( 1.436 -13.427 0.655) 13.519 4.102 ( -0.396 -11.534 -0.086) 11.541 4.102 ( 0.396 -11.534 -0.086) 11.541 4.359 ( -1.645 -0.257 1.867) 2.502 4.359 ( 1.645 -0.257 1.867) 2.502 4.400 ( -1.668 -0.647 0.313) 1.816 4.400 ( 1.668 -0.647 0.313) 1.816 4.433 ( -6.433 1.720 0.243) 6.664 4.433 ( 6.433 1.720 0.243) 6.664 4.448 ( -5.947 2.224 -0.175) 6.351 4.448 ( 5.947 2.224 -0.175) 6.351 4.602 ( -6.128 -3.269 0.379) 6.956 4.602 ( 6.128 -3.269 0.379) 6.956 4.650 ( -6.033 -3.986 -1.360) 7.358 4.650 ( 6.033 -3.986 -1.360) 7.358 5.110 ( -2.795 8.948 0.388) 9.382 5.110 ( 2.795 8.948 0.388) 9.382 5.137 ( -2.338 8.345 -0.651) 8.691 5.137 ( 2.338 8.345 -0.651) 8.691 7.459 ( -0.417 -0.038 0.380) 0.566 7.459 ( 0.417 -0.038 0.380) 0.566 7.481 ( -0.348 -0.519 -0.013) 0.625 7.481 ( 0.348 -0.519 -0.013) 0.625 7.493 ( -0.354 -0.082 0.227) 0.428 7.493 ( 0.354 -0.082 0.227) 0.428 7.499 ( -0.414 0.580 0.558) 0.905 7.499 ( 0.414 0.580 0.558) 0.905 7.522 ( -2.037 -0.314 -0.367) 2.093 7.522 ( 2.037 -0.314 -0.367) 2.093 7.606 ( -4.108 -2.569 -3.770) 6.139 7.606 ( 4.108 -2.569 -3.770) 6.139 8.445 ( -1.672 -0.279 2.520) 3.037 8.445 ( 1.672 -0.279 2.520) 3.037 8.495 ( -1.680 -1.599 1.229) 2.625 8.495 ( 1.680 -1.599 1.229) 2.625 9.002 ( -4.193 0.696 0.497) 4.279 9.002 ( 4.193 0.696 0.497) 4.279 9.026 ( -4.095 0.630 -0.396) 4.162 9.026 ( 4.095 0.630 -0.396) 4.162 9.253 ( -2.052 -0.023 1.400) 2.484 9.253 ( 2.052 -0.023 1.400) 2.484 9.324 ( -1.052 -1.450 -1.448) 2.303 9.324 ( 1.052 -1.450 -1.448) 2.303 ======================= Grid point 35 (16/27) ======================= q-point: ( 0.00 0.40 0.25) 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.735 ( 0.000 10.594 14.292) 17.790 0.801 ( 0.000 12.296 6.538) 13.927 0.962 ( 0.000 -5.904 14.009) 15.202 1.079 ( 0.000 -6.730 -0.320) 6.738 1.115 ( 0.000 3.886 -7.551) 8.492 1.145 ( 0.000 -1.691 -0.533) 1.773 1.230 ( 0.000 1.087 -4.676) 4.800 1.259 ( 0.000 -1.556 -2.820) 3.221 1.407 ( 0.000 0.028 -0.710) 0.710 1.428 ( 0.000 -2.231 0.693) 2.336 1.461 ( 0.000 1.542 0.070) 1.543 1.485 ( 0.000 0.192 0.057) 0.200 1.528 ( 0.000 13.543 3.648) 14.026 1.557 ( 0.000 -1.117 -1.445) 1.826 1.561 ( 0.000 8.250 3.802) 9.084 1.646 ( 0.000 1.484 2.931) 3.285 1.666 ( 0.000 0.754 3.041) 3.133 1.698 ( 0.000 7.151 2.097) 7.452 1.758 ( 0.000 3.462 0.505) 3.498 1.764 ( 0.000 -5.002 -1.903) 5.352 1.801 ( 0.000 0.799 -3.644) 3.731 1.814 ( 0.000 0.820 -4.232) 4.310 1.824 ( 0.000 3.094 -0.949) 3.236 1.843 ( 0.000 0.608 2.106) 2.192 1.854 ( 0.000 -0.871 -0.910) 1.259 1.857 ( 0.000 -1.950 -3.266) 3.803 1.875 ( 0.000 0.090 1.020) 1.024 1.919 ( 0.000 -1.659 -6.555) 6.762 1.933 ( 0.000 -1.411 -2.679) 3.028 1.945 ( 0.000 -1.057 -3.675) 3.824 1.973 ( 0.000 -0.178 -1.808) 1.817 1.975 ( 0.000 -0.890 -0.190) 0.910 1.996 ( 0.000 -0.804 -3.195) 3.295 2.033 ( 0.000 0.444 -1.170) 1.251 2.033 ( 0.000 0.761 2.036) 2.173 2.096 ( 0.000 2.251 -1.628) 2.778 2.118 ( 0.000 -8.072 -0.682) 8.101 2.149 ( 0.000 -0.106 -0.680) 0.688 2.158 ( 0.000 0.075 -1.194) 1.196 2.163 ( 0.000 -6.914 -0.553) 6.936 2.195 ( 0.000 0.384 -0.906) 0.984 2.204 ( 0.000 2.804 -5.064) 5.789 2.250 ( 0.000 1.550 -0.690) 1.697 2.278 ( 0.000 4.825 -3.677) 6.066 2.318 ( 0.000 -0.439 0.725) 0.848 2.323 ( 0.000 4.773 0.798) 4.840 2.326 ( 0.000 6.242 -1.489) 6.417 2.346 ( 0.000 1.241 -0.784) 1.469 2.399 ( 0.000 4.710 0.883) 4.792 2.406 ( 0.000 -1.383 -2.204) 2.602 2.424 ( 0.000 -1.111 -0.454) 1.201 2.427 ( 0.000 -1.735 -3.059) 3.517 2.462 ( 0.000 -0.428 0.746) 0.861 2.493 ( 0.000 -0.536 -0.393) 0.665 2.516 ( 0.000 1.865 2.195) 2.881 2.522 ( 0.000 7.407 0.381) 7.417 2.545 ( 0.000 6.218 0.353) 6.228 2.556 ( 0.000 -0.598 1.470) 1.587 2.558 ( 0.000 10.907 0.914) 10.946 2.586 ( 0.000 3.725 4.923) 6.174 2.608 ( 0.000 1.077 0.984) 1.459 2.616 ( 0.000 3.205 0.330) 3.222 2.638 ( 0.000 2.617 -0.392) 2.646 2.660 ( 0.000 1.608 -0.854) 1.821 2.662 ( 0.000 3.545 -1.075) 3.704 2.686 ( 0.000 2.664 1.483) 3.049 2.716 ( 0.000 0.717 -2.761) 2.853 2.720 ( 0.000 0.171 0.374) 0.411 2.744 ( 0.000 -0.438 0.290) 0.525 2.766 ( 0.000 1.345 3.740) 3.974 2.775 ( 0.000 -1.661 -0.224) 1.676 2.784 ( 0.000 -2.655 2.609) 3.723 2.839 ( 0.000 0.411 0.289) 0.502 2.853 ( 0.000 -1.278 -0.251) 1.303 2.871 ( 0.000 -0.509 -1.892) 1.960 2.882 ( 0.000 1.361 -0.717) 1.538 2.908 ( 0.000 1.018 -1.708) 1.989 2.944 ( 0.000 -1.082 -1.285) 1.680 2.979 ( 0.000 2.508 0.132) 2.511 2.982 ( 0.000 1.506 3.805) 4.092 3.004 ( 0.000 -2.856 3.739) 4.705 3.032 ( 0.000 -1.973 -0.623) 2.069 3.080 ( 0.000 -4.493 2.475) 5.129 3.093 ( 0.000 -5.490 5.662) 7.886 3.132 ( 0.000 -1.955 0.515) 2.022 3.146 ( 0.000 2.238 -2.122) 3.085 3.194 ( 0.000 -13.879 0.329) 13.882 3.202 ( 0.000 -2.430 -0.839) 2.571 3.229 ( 0.000 -3.775 -2.305) 4.423 3.274 ( 0.000 -0.618 3.244) 3.302 3.286 ( 0.000 -1.472 3.944) 4.209 3.295 ( 0.000 -5.337 0.059) 5.338 3.347 ( 0.000 -0.678 -0.353) 0.764 3.355 ( 0.000 -1.110 2.256) 2.514 3.419 ( 0.000 1.945 -0.695) 2.066 3.435 ( 0.000 0.031 2.912) 2.912 3.467 ( 0.000 0.059 -1.978) 1.979 3.479 ( 0.000 -1.353 -3.110) 3.392 3.541 ( 0.000 -0.150 -2.700) 2.705 3.560 ( 0.000 -2.018 -3.014) 3.627 3.585 ( 0.000 -0.669 1.183) 1.359 3.634 ( 0.000 2.073 -0.924) 2.269 3.677 ( 0.000 -3.868 3.206) 5.024 3.686 ( 0.000 0.012 -1.614) 1.614 3.689 ( 0.000 -6.716 -1.860) 6.969 3.727 ( 0.000 -5.585 1.372) 5.751 3.756 ( 0.000 -0.515 1.335) 1.431 3.764 ( 0.000 -3.273 -0.362) 3.293 3.842 ( 0.000 2.776 -0.868) 2.908 3.850 ( 0.000 0.405 2.117) 2.156 3.874 ( 0.000 -2.112 3.420) 4.020 3.911 ( 0.000 -3.052 -3.981) 5.016 3.985 ( 0.000 -0.433 -0.761) 0.876 4.000 ( 0.000 -2.291 -0.202) 2.300 4.012 ( 0.000 3.742 -0.817) 3.830 4.050 ( 0.000 0.311 -4.960) 4.970 4.153 ( 0.000 0.023 1.104) 1.104 4.159 ( 0.000 -2.147 0.138) 2.152 4.167 ( 0.000 -0.760 0.395) 0.857 4.206 ( 0.000 -2.616 -0.557) 2.675 4.369 ( 0.000 0.444 0.973) 1.069 4.385 ( 0.000 -1.061 -0.022) 1.061 4.461 ( 0.000 0.213 0.849) 0.875 4.475 ( 0.000 -1.291 0.433) 1.361 4.642 ( 0.000 -0.086 0.084) 0.120 4.644 ( 0.000 -0.232 0.030) 0.234 4.760 ( 0.000 -0.025 -0.001) 0.025 4.761 ( 0.000 -0.118 -0.067) 0.135 5.138 ( 0.000 4.269 0.124) 4.271 5.155 ( 0.000 2.516 -0.787) 2.637 5.314 ( 0.000 4.069 -0.005) 4.069 5.320 ( 0.000 3.520 -0.205) 3.526 7.345 ( 0.000 0.454 0.503) 0.677 7.352 ( 0.000 -0.285 0.218) 0.358 7.443 ( 0.000 0.432 0.398) 0.587 7.451 ( 0.000 -0.317 0.180) 0.364 7.458 ( 0.000 -0.107 0.030) 0.111 7.461 ( 0.000 -0.440 -0.146) 0.464 7.483 ( 0.000 0.118 0.566) 0.578 7.493 ( 0.000 -0.929 0.074) 0.932 7.579 ( 0.000 0.703 -0.073) 0.707 7.593 ( 0.000 -0.637 -0.914) 1.114 7.632 ( 0.000 1.267 0.369) 1.319 7.667 ( 0.000 -2.263 -0.816) 2.406 8.424 ( 0.000 0.700 0.975) 1.201 8.439 ( 0.000 -0.826 0.250) 0.863 8.485 ( 0.000 -1.217 2.854) 3.103 8.488 ( 0.000 -1.205 1.711) 2.093 8.914 ( 0.000 1.547 1.098) 1.897 8.939 ( 0.000 -0.947 0.501) 1.071 9.119 ( 0.000 0.526 0.360) 0.637 9.128 ( 0.000 -0.457 -0.072) 0.462 9.214 ( 0.000 1.445 -0.289) 1.473 9.253 ( 0.000 -2.403 -1.477) 2.821 9.311 ( 0.000 0.525 -0.026) 0.525 9.328 ( 0.000 -1.205 -0.728) 1.408 ======================= Grid point 36 (17/27) ======================= q-point: ( 0.25 0.40 0.25) 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.792 ( 6.177 9.814 10.987) 15.974 0.936 ( 7.864 0.668 7.659) 10.997 1.016 ( 6.423 3.571 8.613) 11.323 1.114 ( -1.495 3.812 -3.652) 5.487 1.162 ( 4.896 -1.794 -0.362) 5.227 1.188 ( 2.562 -0.725 -1.287) 2.957 1.244 ( -1.791 0.236 -0.402) 1.851 1.282 ( 4.699 -4.005 -0.310) 6.182 1.328 ( -4.801 0.863 -0.482) 4.902 1.388 ( -2.117 -3.951 -2.612) 5.188 1.409 ( -2.952 4.927 -0.447) 5.761 1.473 ( -6.372 7.989 1.384) 10.312 1.500 ( 0.636 0.135 -1.740) 1.858 1.538 ( -2.565 2.003 -3.708) 4.934 1.590 ( 0.934 2.565 1.819) 3.280 1.621 ( 0.125 0.828 2.894) 3.013 1.640 ( -1.378 0.316 1.859) 2.336 1.684 ( -3.310 1.985 1.303) 4.073 1.698 ( -3.843 0.096 0.633) 3.896 1.729 ( -1.264 0.931 -1.440) 2.130 1.773 ( -0.464 3.727 0.367) 3.773 1.784 ( -3.424 -0.204 -1.921) 3.931 1.805 ( -0.188 2.666 -0.943) 2.834 1.830 ( -1.595 -2.730 -1.610) 3.548 1.849 ( -0.452 -0.200 -0.985) 1.103 1.884 ( -0.314 0.999 0.069) 1.050 1.887 ( 4.566 2.888 0.277) 5.409 1.903 ( -1.006 -3.220 -1.882) 3.863 1.929 ( 3.095 -1.455 -2.601) 4.297 1.941 ( -1.074 -0.103 -2.794) 2.995 1.967 ( 0.169 -1.125 -0.828) 1.407 2.033 ( 0.020 0.965 -2.147) 2.354 2.049 ( 0.260 0.170 -1.049) 1.094 2.078 ( 0.646 0.639 -2.113) 2.300 2.088 ( 4.462 -0.037 -1.179) 4.615 2.096 ( 0.109 1.032 -1.380) 1.727 2.115 ( 5.016 -1.396 -2.692) 5.861 2.135 ( 1.108 -9.151 -0.502) 9.231 2.181 ( 3.537 1.297 0.089) 3.769 2.194 ( 2.427 2.247 -1.605) 3.676 2.208 ( 0.640 1.391 -3.760) 4.060 2.226 ( 3.309 -0.639 0.619) 3.427 2.270 ( -0.433 2.761 -2.606) 3.821 2.277 ( 1.331 3.750 -0.088) 3.980 2.328 ( 0.308 3.972 0.377) 4.002 2.343 ( 1.990 1.055 -0.402) 2.288 2.364 ( 1.007 2.652 0.525) 2.885 2.381 ( 1.391 3.578 -0.188) 3.843 2.389 ( -0.114 1.345 -2.648) 2.973 2.415 ( -1.377 0.785 -1.205) 1.991 2.424 ( 0.741 1.515 -0.631) 1.800 2.452 ( 2.306 -1.130 -2.274) 3.430 2.458 ( -1.993 -0.852 1.085) 2.424 2.468 ( 0.118 -1.827 -1.057) 2.114 2.492 ( -0.901 5.099 0.385) 5.193 2.517 ( -2.752 8.295 1.651) 8.894 2.520 ( -1.485 0.302 0.602) 1.630 2.550 ( -0.097 6.435 -0.267) 6.441 2.558 ( -0.891 4.868 3.904) 6.303 2.579 ( 0.973 3.479 0.779) 3.695 2.589 ( 0.425 1.334 0.508) 1.490 2.615 ( -0.423 3.753 -0.060) 3.777 2.646 ( -1.530 -1.002 -0.343) 1.861 2.655 ( 0.677 1.826 0.209) 1.958 2.688 ( 0.677 2.253 0.904) 2.520 2.694 ( 1.609 2.750 -0.482) 3.222 2.703 ( -1.596 -0.509 -0.710) 1.819 2.721 ( -0.885 -1.170 0.339) 1.506 2.727 ( -0.356 2.871 2.326) 3.712 2.764 ( 0.151 -0.007 1.067) 1.078 2.777 ( -0.864 -0.726 2.263) 2.529 2.791 ( 2.489 -1.185 -0.478) 2.798 2.845 ( -0.028 0.454 0.503) 0.678 2.859 ( -1.267 0.804 -0.796) 1.699 2.885 ( 0.749 -0.420 -0.334) 0.921 2.895 ( -0.559 -0.093 1.339) 1.454 2.916 ( -1.464 1.890 0.846) 2.536 2.937 ( -3.028 0.147 1.311) 3.302 2.945 ( -0.686 -0.434 0.038) 0.812 2.969 ( 0.825 -2.558 -1.857) 3.267 3.002 ( 0.549 0.571 2.456) 2.581 3.022 ( -0.792 -3.181 -0.500) 3.316 3.049 ( -3.983 -0.355 -0.187) 4.003 3.082 ( -3.041 -1.269 -0.153) 3.299 3.135 ( 2.074 -3.241 2.158) 4.411 3.148 ( 0.160 -4.733 2.733) 5.468 3.156 ( 0.400 -0.342 -1.626) 1.709 3.199 ( -3.145 -4.940 -0.197) 5.859 3.210 ( -2.746 -4.003 -0.212) 4.859 3.230 ( -0.715 -5.319 -0.409) 5.382 3.269 ( -4.536 0.794 -2.852) 5.417 3.283 ( -1.567 -1.084 2.461) 3.113 3.315 ( -1.069 -3.445 3.105) 4.759 3.320 ( -1.200 -1.981 0.752) 2.435 3.379 ( -2.031 -0.197 0.509) 2.103 3.400 ( -1.914 -1.943 0.788) 2.839 3.449 ( -0.057 -0.013 -0.619) 0.621 3.455 ( 0.539 -0.917 0.320) 1.111 3.521 ( -2.149 -0.981 -0.433) 2.402 3.535 ( -1.634 -2.586 -0.188) 3.065 3.585 ( 0.228 -0.863 0.403) 0.979 3.617 ( -0.811 -0.426 -2.105) 2.295 3.646 ( -0.685 -3.805 0.904) 3.971 3.676 ( -1.296 -8.370 -0.235) 8.473 3.719 ( 1.503 -0.636 -0.739) 1.792 3.737 ( 1.021 -3.506 0.869) 3.754 3.762 ( 0.165 -0.334 -0.790) 0.873 3.798 ( 0.559 -2.155 -2.735) 3.527 3.840 ( 1.016 0.343 1.489) 1.835 3.859 ( -0.698 -4.240 1.651) 4.604 3.879 ( 2.477 2.146 0.265) 3.288 3.924 ( 1.940 -2.792 -0.583) 3.449 3.949 ( -2.835 -0.187 0.137) 2.845 3.959 ( -2.996 -1.105 -1.175) 3.403 4.003 ( -1.383 2.797 -0.587) 3.175 4.030 ( -2.337 0.239 -1.523) 2.800 4.255 ( 8.488 0.886 0.499) 8.549 4.269 ( 7.819 1.400 0.689) 7.973 4.282 ( 8.789 -2.017 0.178) 9.019 4.311 ( 6.918 -2.656 -0.128) 7.411 4.370 ( 0.087 0.335 1.296) 1.342 4.386 ( 0.097 -1.174 0.206) 1.196 4.473 ( 1.806 0.126 0.527) 1.885 4.486 ( 2.020 -1.199 -0.029) 2.349 4.596 ( -4.464 0.410 0.032) 4.483 4.602 ( -4.232 -0.079 -0.219) 4.239 4.701 ( -5.058 -0.014 0.062) 5.058 4.711 ( -4.406 -1.054 -0.498) 4.557 5.178 ( 3.165 4.201 0.099) 5.261 5.193 ( 2.969 2.662 -0.659) 4.042 5.296 ( -1.728 4.089 0.037) 4.439 5.303 ( -1.589 3.400 -0.236) 3.761 7.398 ( 4.052 0.326 0.077) 4.066 7.408 ( 4.789 -0.713 -0.511) 4.869 7.455 ( 0.652 0.119 0.402) 0.775 7.458 ( 0.700 0.023 0.199) 0.728 7.465 ( 0.961 -0.146 -0.033) 0.973 7.472 ( 1.089 -0.620 -0.330) 1.296 7.482 ( 0.055 0.131 0.521) 0.540 7.493 ( 0.131 -0.906 0.143) 0.926 7.556 ( -1.975 0.681 -0.010) 2.089 7.570 ( -1.972 -0.630 -0.793) 2.217 7.597 ( -3.150 1.258 0.232) 3.400 7.634 ( -3.041 -2.381 -1.151) 4.030 8.429 ( 0.544 0.673 1.159) 1.446 8.446 ( 0.596 -0.944 0.404) 1.187 8.471 ( -1.043 -0.362 2.367) 2.611 8.483 ( -0.660 -1.557 1.696) 2.395 8.944 ( 2.806 1.279 0.879) 3.207 8.964 ( 2.351 -0.519 0.394) 2.440 9.090 ( -2.664 0.613 0.415) 2.765 9.100 ( -2.616 -0.406 0.032) 2.647 9.228 ( 1.272 1.328 -0.192) 1.848 9.264 ( 1.006 -2.225 -1.359) 2.795 9.296 ( -1.294 0.683 -0.014) 1.463 9.318 ( -1.002 -1.381 -0.826) 1.896 ======================= Grid point 37 (18/27) ======================= q-point: (-0.50 0.40 0.25) 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.963 ( -9.071 6.792 6.464) 13.047 0.963 ( 9.071 6.792 6.464) 13.047 1.083 ( -7.548 -4.336 6.857) 11.082 1.083 ( 7.548 -4.336 6.857) 11.082 1.205 ( -6.783 5.504 -2.088) 8.981 1.205 ( 6.783 5.504 -2.088) 8.981 1.271 ( -4.383 0.824 -3.952) 5.959 1.271 ( 4.383 0.824 -3.952) 5.959 1.328 ( -6.448 3.183 2.363) 7.568 1.328 ( 6.448 3.183 2.363) 7.568 1.444 ( -4.469 6.189 -3.927) 8.585 1.444 ( 4.469 6.189 -3.927) 8.585 1.459 ( -6.684 -4.621 0.897) 8.175 1.459 ( 6.684 -4.621 0.897) 8.175 1.571 ( -3.110 -4.740 -0.966) 5.751 1.571 ( 3.110 -4.740 -0.966) 5.751 1.656 ( -3.079 2.281 1.700) 4.192 1.656 ( 3.079 2.281 1.700) 4.192 1.697 ( -1.841 -1.907 1.141) 2.886 1.697 ( 1.841 -1.907 1.141) 2.886 1.739 ( -0.205 3.015 -0.684) 3.099 1.739 ( 0.205 3.015 -0.684) 3.099 1.827 ( -1.068 -2.763 -2.071) 3.615 1.827 ( 1.068 -2.763 -2.071) 3.615 1.873 ( -3.739 0.159 -0.852) 3.838 1.873 ( 3.739 0.159 -0.852) 3.838 1.887 ( -2.065 -1.342 -0.902) 2.623 1.887 ( 2.065 -1.342 -0.902) 2.623 1.979 ( -2.014 2.967 -2.902) 4.613 1.979 ( 2.014 2.967 -2.902) 4.613 2.026 ( -1.574 1.137 -4.405) 4.814 2.026 ( 1.574 1.137 -4.405) 4.814 2.050 ( -1.196 1.573 -0.102) 1.979 2.050 ( 1.196 1.573 -0.102) 1.979 2.104 ( -1.577 -0.433 -1.585) 2.277 2.104 ( 1.577 -0.433 -1.585) 2.277 2.158 ( -2.451 2.210 -0.284) 3.313 2.158 ( 2.451 2.210 -0.284) 3.313 2.207 ( -1.805 1.812 -1.373) 2.903 2.207 ( 1.805 1.812 -1.373) 2.903 2.278 ( -0.616 3.275 1.281) 3.570 2.278 ( 0.616 3.275 1.281) 3.570 2.311 ( -4.493 1.173 -0.078) 4.644 2.311 ( 4.493 1.173 -0.078) 4.644 2.348 ( -0.576 0.997 1.102) 1.594 2.348 ( 0.576 0.997 1.102) 1.594 2.383 ( -1.100 -0.005 -0.873) 1.404 2.383 ( 1.100 -0.005 -0.873) 1.404 2.392 ( -3.000 0.527 -0.191) 3.052 2.392 ( 3.000 0.527 -0.191) 3.052 2.418 ( -1.206 -2.404 0.630) 2.762 2.418 ( 1.206 -2.404 0.630) 2.762 2.472 ( -0.873 5.239 0.421) 5.328 2.472 ( 0.873 5.239 0.421) 5.328 2.499 ( -0.165 5.175 -0.800) 5.239 2.499 ( 0.165 5.175 -0.800) 5.239 2.511 ( -0.513 0.630 -0.018) 0.812 2.511 ( 0.513 0.630 -0.018) 0.812 2.560 ( -3.064 -0.756 0.415) 3.183 2.560 ( 3.064 -0.756 0.415) 3.183 2.603 ( -0.672 4.338 -0.135) 4.392 2.603 ( 0.672 4.338 -0.135) 4.392 2.629 ( -1.393 2.243 -0.923) 2.798 2.629 ( 1.393 2.243 -0.923) 2.798 2.687 ( -0.784 -0.656 2.197) 2.423 2.687 ( 0.784 -0.656 2.197) 2.423 2.720 ( -1.117 -1.438 0.593) 1.915 2.720 ( 1.117 -1.438 0.593) 1.915 2.784 ( -0.943 2.321 0.388) 2.535 2.784 ( 0.943 2.321 0.388) 2.535 2.797 ( -2.606 1.656 1.607) 3.481 2.797 ( 2.606 1.656 1.607) 3.481 2.802 ( -2.934 1.357 0.769) 3.323 2.802 ( 2.934 1.357 0.769) 3.323 2.859 ( -0.754 3.437 0.238) 3.527 2.859 ( 0.754 3.437 0.238) 3.527 2.906 ( -0.761 -1.538 -0.376) 1.757 2.906 ( 0.761 -1.538 -0.376) 1.757 2.941 ( -2.233 0.732 -2.403) 3.361 2.941 ( 2.233 0.732 -2.403) 3.361 2.991 ( -1.147 -0.656 -0.156) 1.331 2.991 ( 1.147 -0.656 -0.156) 1.331 3.062 ( -1.901 -4.317 -0.665) 4.764 3.062 ( 1.901 -4.317 -0.665) 4.764 3.133 ( -2.093 -0.110 -2.591) 3.332 3.133 ( 2.093 -0.110 -2.591) 3.332 3.159 ( -1.823 -0.494 -0.957) 2.118 3.159 ( 1.823 -0.494 -0.957) 2.118 3.206 ( -1.708 -3.632 1.798) 4.398 3.206 ( 1.708 -3.632 1.798) 4.398 3.251 ( -2.283 -6.611 0.477) 7.010 3.251 ( 2.283 -6.611 0.477) 7.010 3.326 ( -2.456 -0.843 4.078) 4.835 3.326 ( 2.456 -0.843 4.078) 4.835 3.349 ( -2.660 -3.059 2.819) 4.938 3.349 ( 2.660 -3.059 2.819) 4.938 3.475 ( -1.962 -0.168 -0.178) 1.977 3.475 ( 1.962 -0.168 -0.178) 1.977 3.495 ( -2.268 -2.810 -0.432) 3.637 3.495 ( 2.268 -2.810 -0.432) 3.637 3.598 ( -0.913 -0.389 -1.016) 1.420 3.598 ( 0.913 -0.389 -1.016) 1.420 3.652 ( -0.965 -5.899 0.038) 5.977 3.652 ( 0.965 -5.899 0.038) 5.977 3.745 ( -0.868 -0.319 -0.860) 1.262 3.745 ( 0.868 -0.319 -0.860) 1.262 3.773 ( -1.742 -4.039 -1.406) 4.618 3.773 ( 1.742 -4.039 -1.406) 4.618 3.879 ( -2.704 -0.302 1.402) 3.061 3.879 ( 2.704 -0.302 1.402) 3.061 3.885 ( -2.662 -0.982 0.056) 2.838 3.885 ( 2.662 -0.982 0.056) 2.838 3.954 ( -2.813 1.553 0.013) 3.213 3.954 ( 2.813 1.553 0.013) 3.213 3.981 ( -2.414 -1.508 -0.372) 2.870 3.981 ( 2.414 -1.508 -0.372) 2.870 4.361 ( -1.248 0.507 1.421) 1.958 4.361 ( 1.248 0.507 1.421) 1.958 4.379 ( -1.145 -1.207 0.740) 1.820 4.379 ( 1.145 -1.207 0.740) 1.820 4.458 ( -7.912 0.974 0.079) 7.972 4.458 ( 7.912 0.974 0.079) 7.972 4.470 ( -7.646 -0.023 -0.359) 7.654 4.470 ( 7.646 -0.023 -0.359) 7.654 4.570 ( -5.953 0.048 -0.045) 5.954 4.570 ( 5.953 0.048 -0.045) 5.954 4.593 ( -5.921 -2.075 -0.725) 6.315 4.593 ( 5.921 -2.075 -0.725) 6.315 5.245 ( -2.995 4.142 0.076) 5.112 5.245 ( 2.995 4.142 0.076) 5.112 5.256 ( -2.765 3.072 -0.372) 4.150 5.256 ( 2.765 3.072 -0.372) 4.150 7.459 ( -0.231 0.193 0.206) 0.365 7.459 ( 0.231 0.193 0.206) 0.365 7.468 ( -0.489 -0.654 -0.148) 0.830 7.468 ( 0.489 -0.654 -0.148) 0.830 7.499 ( -0.585 0.645 0.496) 1.002 7.499 ( 0.585 0.645 0.496) 1.002 7.511 ( -0.953 -0.271 0.009) 0.991 7.511 ( 0.953 -0.271 0.009) 0.991 7.517 ( -1.643 0.931 -0.157) 1.895 7.517 ( 1.643 0.931 -0.157) 1.895 7.553 ( -3.455 -2.503 -1.653) 4.575 7.553 ( 3.455 -2.503 -1.653) 4.575 8.446 ( -1.019 0.455 1.600) 1.951 8.446 ( 1.019 0.455 1.600) 1.951 8.464 ( -0.946 -1.383 1.101) 2.005 8.464 ( 0.946 -1.383 1.101) 2.005 9.018 ( -3.880 0.858 0.576) 4.015 9.018 ( 3.880 0.858 0.576) 4.015 9.030 ( -3.694 -0.288 0.202) 3.710 9.030 ( 3.694 -0.288 0.202) 3.710 9.262 ( -1.844 1.012 -0.048) 2.104 9.262 ( 1.844 1.012 -0.048) 2.104 9.291 ( -1.452 -1.795 -1.079) 2.549 9.291 ( 1.452 -1.795 -1.079) 2.549 ======================= Grid point 50 (19/27) ======================= q-point: ( 0.00 0.00 -0.50) 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.586 ( 0.000 0.000 -14.191) 14.191 0.586 ( 0.000 0.000 14.191) 14.191 0.738 ( 0.000 0.000 -18.474) 18.474 0.738 ( 0.000 0.000 18.474) 18.474 1.190 ( 0.000 0.000 -23.890) 23.890 1.190 ( 0.000 0.000 23.890) 23.890 1.252 ( 0.000 0.000 -2.240) 2.240 1.252 ( 0.000 0.000 2.240) 2.240 1.254 ( 0.000 0.000 -1.522) 1.522 1.254 ( 0.000 0.000 1.522) 1.522 1.472 ( 0.000 0.000 -8.410) 8.410 1.472 ( 0.000 0.000 8.410) 8.410 1.524 ( 0.000 0.000 -6.719) 6.719 1.524 ( 0.000 0.000 6.719) 6.719 1.566 ( 0.000 0.000 -1.060) 1.060 1.566 ( 0.000 0.000 1.060) 1.060 1.631 ( 0.000 0.000 -1.918) 1.918 1.631 ( 0.000 0.000 1.918) 1.918 1.735 ( 0.000 0.000 -5.218) 5.218 1.735 ( 0.000 0.000 5.218) 5.218 1.768 ( 0.000 0.000 -0.951) 0.951 1.768 ( 0.000 0.000 0.951) 0.951 1.779 ( 0.000 0.000 -0.814) 0.814 1.779 ( 0.000 0.000 0.814) 0.814 1.802 ( 0.000 0.000 -1.518) 1.518 1.802 ( 0.000 0.000 1.518) 1.518 1.846 ( 0.000 0.000 -2.586) 2.586 1.846 ( 0.000 0.000 2.586) 2.586 1.895 ( 0.000 0.000 -6.683) 6.683 1.895 ( 0.000 0.000 6.683) 6.683 1.918 ( 0.000 0.000 -1.677) 1.677 1.918 ( 0.000 0.000 1.677) 1.677 1.946 ( 0.000 0.000 -3.903) 3.903 1.946 ( 0.000 0.000 3.903) 3.903 1.999 ( 0.000 0.000 -0.690) 0.690 1.999 ( 0.000 0.000 0.690) 0.690 2.039 ( 0.000 0.000 -3.133) 3.133 2.039 ( 0.000 0.000 3.133) 3.133 2.056 ( 0.000 0.000 -1.919) 1.919 2.056 ( 0.000 0.000 1.919) 1.919 2.153 ( 0.000 0.000 -1.820) 1.820 2.153 ( 0.000 0.000 1.820) 1.820 2.187 ( 0.000 0.000 -0.011) 0.011 2.187 ( 0.000 0.000 0.011) 0.011 2.206 ( 0.000 0.000 -1.126) 1.126 2.206 ( 0.000 0.000 1.126) 1.126 2.255 ( 0.000 0.000 -0.908) 0.908 2.255 ( 0.000 0.000 0.908) 0.908 2.363 ( 0.000 0.000 -4.441) 4.441 2.363 ( 0.000 0.000 4.441) 4.441 2.399 ( 0.000 0.000 -2.072) 2.072 2.399 ( 0.000 0.000 2.072) 2.072 2.468 ( 0.000 0.000 -1.101) 1.101 2.468 ( 0.000 0.000 1.101) 1.101 2.486 ( 0.000 0.000 -1.626) 1.626 2.486 ( 0.000 0.000 1.626) 1.626 2.545 ( 0.000 0.000 -2.841) 2.841 2.545 ( 0.000 0.000 2.841) 2.841 2.559 ( 0.000 0.000 -2.967) 2.967 2.559 ( 0.000 0.000 2.967) 2.967 2.593 ( 0.000 0.000 -1.232) 1.232 2.593 ( 0.000 0.000 1.232) 1.232 2.671 ( 0.000 0.000 -0.254) 0.254 2.671 ( 0.000 0.000 0.254) 0.254 2.683 ( 0.000 0.000 -0.891) 0.891 2.683 ( 0.000 0.000 0.891) 0.891 2.754 ( 0.000 0.000 -1.116) 1.116 2.754 ( 0.000 0.000 1.116) 1.116 2.773 ( 0.000 0.000 -6.356) 6.356 2.773 ( 0.000 0.000 6.356) 6.356 2.823 ( 0.000 0.000 -2.693) 2.693 2.823 ( 0.000 0.000 2.693) 2.693 2.853 ( 0.000 0.000 -1.281) 1.281 2.853 ( 0.000 0.000 1.281) 1.281 2.895 ( 0.000 0.000 -0.151) 0.151 2.895 ( 0.000 0.000 0.151) 0.151 2.936 ( 0.000 0.000 -1.875) 1.875 2.936 ( 0.000 0.000 1.875) 1.875 2.944 ( 0.000 0.000 -1.340) 1.340 2.944 ( 0.000 0.000 1.340) 1.340 3.045 ( 0.000 0.000 -1.139) 1.139 3.045 ( 0.000 0.000 1.139) 1.139 3.121 ( 0.000 0.000 -5.654) 5.654 3.121 ( 0.000 0.000 5.654) 5.654 3.156 ( 0.000 0.000 -1.906) 1.906 3.156 ( 0.000 0.000 1.906) 1.906 3.285 ( 0.000 0.000 -4.188) 4.188 3.285 ( 0.000 0.000 4.188) 4.188 3.328 ( 0.000 0.000 -0.722) 0.722 3.328 ( 0.000 0.000 0.722) 0.722 3.425 ( 0.000 0.000 -2.907) 2.907 3.425 ( 0.000 0.000 2.907) 2.907 3.460 ( 0.000 0.000 -0.354) 0.354 3.460 ( 0.000 0.000 0.354) 0.354 3.463 ( 0.000 0.000 -2.664) 2.664 3.463 ( 0.000 0.000 2.664) 2.664 3.477 ( 0.000 0.000 -1.435) 1.435 3.477 ( 0.000 0.000 1.435) 1.435 3.523 ( 0.000 0.000 -3.351) 3.351 3.523 ( 0.000 0.000 3.351) 3.351 3.629 ( 0.000 0.000 -4.607) 4.607 3.629 ( 0.000 0.000 4.607) 4.607 3.690 ( 0.000 0.000 -0.089) 0.089 3.690 ( 0.000 0.000 0.089) 0.089 3.746 ( 0.000 0.000 -1.650) 1.650 3.746 ( 0.000 0.000 1.650) 1.650 3.781 ( 0.000 0.000 -2.827) 2.827 3.781 ( 0.000 0.000 2.827) 2.827 3.869 ( 0.000 0.000 -2.558) 2.558 3.869 ( 0.000 0.000 2.558) 2.558 4.013 ( 0.000 0.000 -0.163) 0.163 4.013 ( 0.000 0.000 0.163) 0.163 4.014 ( 0.000 0.000 -2.730) 2.730 4.014 ( 0.000 0.000 2.730) 2.730 4.092 ( 0.000 0.000 -1.701) 1.701 4.092 ( 0.000 0.000 1.701) 1.701 4.184 ( 0.000 0.000 -2.508) 2.508 4.184 ( 0.000 0.000 2.508) 2.508 4.410 ( 0.000 0.000 -0.516) 0.516 4.410 ( 0.000 0.000 0.516) 0.516 4.481 ( 0.000 0.000 -0.813) 0.813 4.481 ( 0.000 0.000 0.813) 0.813 4.520 ( 0.000 0.000 -0.955) 0.955 4.520 ( 0.000 0.000 0.955) 0.955 4.651 ( 0.000 0.000 -0.210) 0.210 4.651 ( 0.000 0.000 0.210) 0.210 4.786 ( 0.000 0.000 -0.112) 0.112 4.786 ( 0.000 0.000 0.112) 0.112 4.899 ( 0.000 0.000 -1.117) 1.117 4.899 ( 0.000 0.000 1.117) 1.117 5.057 ( 0.000 0.000 -0.842) 0.842 5.057 ( 0.000 0.000 0.842) 0.842 7.348 ( 0.000 0.000 -0.681) 0.681 7.348 ( 0.000 0.000 0.681) 0.681 7.452 ( 0.000 0.000 -1.105) 1.105 7.452 ( 0.000 0.000 1.105) 1.105 7.471 ( 0.000 0.000 -0.225) 0.225 7.471 ( 0.000 0.000 0.225) 0.225 7.508 ( 0.000 0.000 -1.053) 1.053 7.508 ( 0.000 0.000 1.053) 1.053 7.578 ( 0.000 0.000 -0.846) 0.846 7.578 ( 0.000 0.000 0.846) 0.846 7.666 ( 0.000 0.000 -3.780) 3.780 7.666 ( 0.000 0.000 3.780) 3.780 8.441 ( 0.000 0.000 -1.310) 1.310 8.441 ( 0.000 0.000 1.310) 1.310 8.619 ( 0.000 0.000 -5.144) 5.144 8.619 ( 0.000 0.000 5.144) 5.144 8.877 ( 0.000 0.000 -0.370) 0.370 8.877 ( 0.000 0.000 0.370) 0.370 9.121 ( 0.000 0.000 -0.900) 0.900 9.121 ( 0.000 0.000 0.900) 0.900 9.270 ( 0.000 0.000 -3.118) 3.118 9.270 ( 0.000 0.000 3.118) 3.118 9.347 ( 0.000 0.000 -1.051) 1.051 9.347 ( 0.000 0.000 1.051) 1.051 ======================= Grid point 52 (20/27) ======================= q-point: ( 0.25 0.00 -0.50) 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.686 ( 8.775 0.000 -10.784) 13.904 0.686 ( 8.775 0.000 10.784) 13.904 0.823 ( 6.830 0.000 -16.764) 18.102 0.823 ( 6.830 0.000 16.764) 18.102 1.145 ( -9.716 0.000 -1.523) 9.835 1.145 ( -9.716 0.000 1.523) 9.835 1.165 ( -4.159 0.000 -6.408) 7.640 1.165 ( -4.159 0.000 6.408) 7.640 1.330 ( 4.389 0.000 -11.262) 12.087 1.330 ( 4.389 0.000 11.262) 12.087 1.430 ( -0.041 0.000 -7.789) 7.789 1.430 ( -0.041 0.000 7.789) 7.789 1.495 ( 0.864 0.000 -10.105) 10.142 1.495 ( 0.864 0.000 10.105) 10.142 1.592 ( -1.342 0.000 -4.351) 4.553 1.592 ( -1.342 0.000 4.351) 4.553 1.659 ( 2.643 0.000 -5.178) 5.814 1.659 ( 2.643 0.000 5.178) 5.814 1.729 ( 1.169 0.000 -4.125) 4.287 1.729 ( 1.169 0.000 4.125) 4.287 1.750 ( -0.244 0.000 -2.712) 2.723 1.750 ( -0.244 0.000 2.712) 2.723 1.797 ( 0.159 0.000 -1.986) 1.993 1.797 ( 0.159 0.000 1.986) 1.993 1.823 ( 1.115 0.000 -3.255) 3.441 1.823 ( 1.115 0.000 3.255) 3.441 1.885 ( 2.204 0.000 -2.731) 3.510 1.885 ( 2.204 0.000 2.731) 3.510 1.889 ( -0.621 0.000 -1.332) 1.470 1.889 ( -0.621 0.000 1.332) 1.470 1.944 ( -1.032 0.000 -2.120) 2.358 1.944 ( -1.032 0.000 2.120) 2.358 1.947 ( 2.777 0.000 -0.960) 2.939 1.947 ( 2.777 0.000 0.960) 2.939 2.000 ( -0.500 0.000 -1.427) 1.512 2.000 ( -0.500 0.000 1.427) 1.512 2.032 ( 0.838 0.000 -2.406) 2.548 2.032 ( 0.838 0.000 2.406) 2.548 2.086 ( 2.137 0.000 -2.766) 3.496 2.086 ( 2.137 0.000 2.766) 3.496 2.135 ( -5.224 0.000 -2.332) 5.721 2.135 ( -5.224 0.000 2.332) 5.721 2.164 ( 0.455 0.000 -1.855) 1.910 2.164 ( 0.455 0.000 1.855) 1.910 2.234 ( 4.909 0.000 -2.349) 5.442 2.234 ( 4.909 0.000 2.349) 5.442 2.240 ( -2.161 0.000 -0.910) 2.345 2.240 ( -2.161 0.000 0.910) 2.345 2.358 ( -3.067 0.000 -2.215) 3.783 2.358 ( 2.094 0.000 -1.073) 2.353 2.358 ( -2.688 0.000 1.974) 3.335 2.358 ( 2.472 0.000 1.314) 2.799 2.464 ( -2.535 0.000 -2.888) 3.843 2.464 ( -2.535 0.000 2.888) 3.843 2.482 ( -0.398 0.000 -1.472) 1.525 2.482 ( -0.398 0.000 1.472) 1.525 2.549 ( 0.111 0.000 -2.750) 2.752 2.549 ( 0.111 0.000 2.750) 2.752 2.577 ( 2.358 0.000 -2.302) 3.295 2.577 ( 2.358 0.000 2.302) 3.295 2.609 ( 3.267 0.000 -0.432) 3.296 2.609 ( 3.267 0.000 0.432) 3.296 2.657 ( -0.511 0.000 -1.591) 1.671 2.657 ( -0.511 0.000 1.591) 1.671 2.692 ( -1.054 0.000 -0.933) 1.407 2.692 ( -1.054 0.000 0.933) 1.407 2.776 ( -1.249 0.000 -3.808) 4.008 2.776 ( -1.249 0.000 3.808) 4.008 2.783 ( 1.914 0.000 -2.312) 3.002 2.783 ( 1.914 0.000 2.312) 3.002 2.819 ( -0.722 0.000 -3.692) 3.762 2.819 ( -0.722 0.000 3.692) 3.762 2.834 ( -0.599 0.000 -2.103) 2.187 2.834 ( -0.599 0.000 2.103) 2.187 2.889 ( -2.928 0.000 -4.311) 5.211 2.889 ( -2.928 0.000 4.311) 5.211 2.942 ( -1.186 0.000 -2.429) 2.703 2.942 ( -1.186 0.000 2.429) 2.703 2.955 ( -1.899 0.000 -1.323) 2.314 2.955 ( -1.899 0.000 1.323) 2.314 3.022 ( -3.298 0.000 -1.146) 3.492 3.022 ( -3.298 0.000 1.146) 3.492 3.092 ( -2.400 0.000 -3.738) 4.442 3.092 ( -2.400 0.000 3.738) 4.442 3.099 ( 2.225 0.000 -0.566) 2.296 3.099 ( 2.225 0.000 0.566) 2.296 3.219 ( -6.627 0.000 -1.423) 6.779 3.219 ( -6.627 0.000 1.423) 6.779 3.292 ( -0.592 0.000 -3.019) 3.076 3.292 ( -0.592 0.000 3.019) 3.076 3.411 ( -1.655 0.000 -1.976) 2.578 3.411 ( -1.655 0.000 1.976) 2.578 3.418 ( 0.816 0.000 -2.688) 2.810 3.418 ( 0.816 0.000 2.688) 2.810 3.472 ( -0.793 0.000 -1.964) 2.118 3.472 ( -0.793 0.000 1.964) 2.118 3.495 ( 2.443 0.000 -6.445) 6.892 3.495 ( 2.443 0.000 6.445) 6.892 3.573 ( 2.477 0.000 -2.630) 3.613 3.573 ( 2.477 0.000 2.630) 3.613 3.624 ( -0.787 0.000 -3.048) 3.148 3.624 ( -0.787 0.000 3.048) 3.148 3.710 ( 1.089 0.000 -0.634) 1.260 3.710 ( 1.089 0.000 0.634) 1.260 3.743 ( -2.938 0.000 -0.624) 3.003 3.743 ( -2.938 0.000 0.624) 3.003 3.747 ( -0.282 0.000 -1.455) 1.482 3.747 ( -0.282 0.000 1.455) 1.482 3.858 ( -0.531 0.000 -1.856) 1.930 3.858 ( -0.531 0.000 1.856) 1.930 3.951 ( -2.906 0.000 -2.942) 4.135 3.951 ( -2.906 0.000 2.942) 4.135 4.149 ( 10.759 0.000 -0.301) 10.763 4.149 ( 10.759 0.000 0.301) 10.763 4.175 ( 5.019 0.000 -1.140) 5.147 4.175 ( 5.019 0.000 1.140) 5.147 4.245 ( 3.483 0.000 -1.377) 3.745 4.245 ( 3.483 0.000 1.377) 3.745 4.401 ( -0.513 0.000 -0.662) 0.837 4.401 ( -0.513 0.000 0.662) 0.837 4.462 ( -1.938 0.000 -1.044) 2.201 4.462 ( -1.938 0.000 1.044) 2.201 4.565 ( 4.567 0.000 -1.414) 4.781 4.565 ( 4.567 0.000 1.414) 4.781 4.567 ( -7.108 0.000 -0.437) 7.121 4.567 ( -7.108 0.000 0.437) 7.121 4.767 ( -2.274 0.000 -1.185) 2.564 4.767 ( -2.274 0.000 1.185) 2.564 4.939 ( 2.960 0.000 -1.050) 3.141 4.939 ( 2.960 0.000 1.050) 3.141 5.042 ( -1.342 0.000 -0.873) 1.601 5.042 ( -1.342 0.000 0.873) 1.601 7.401 ( 4.278 0.000 -1.050) 4.405 7.401 ( 4.278 0.000 1.050) 4.405 7.468 ( 1.415 0.000 -1.083) 1.782 7.468 ( 1.415 0.000 1.083) 1.782 7.476 ( 0.363 0.000 -0.638) 0.734 7.476 ( 0.363 0.000 0.638) 0.734 7.505 ( -0.131 0.000 -1.179) 1.187 7.505 ( -0.131 0.000 1.179) 1.187 7.556 ( -1.918 0.000 -0.909) 2.122 7.556 ( -1.918 0.000 0.909) 2.122 7.632 ( -3.066 0.000 -3.712) 4.815 7.632 ( -3.066 0.000 3.712) 4.815 8.454 ( 1.234 0.000 -1.426) 1.886 8.454 ( 1.234 0.000 1.426) 1.886 8.579 ( -3.204 0.000 -3.292) 4.594 8.579 ( -3.204 0.000 3.292) 4.594 8.916 ( 3.498 0.000 -0.463) 3.528 8.916 ( 3.498 0.000 0.463) 3.528 9.088 ( -3.030 0.000 -0.834) 3.142 9.088 ( -3.030 0.000 0.834) 3.142 9.277 ( 0.726 0.000 -3.053) 3.138 9.277 ( 0.726 0.000 3.053) 3.138 9.331 ( -1.315 0.000 -1.660) 2.118 9.331 ( -1.315 0.000 1.660) 2.118 ======================= Grid point 54 (21/27) ======================= q-point: (-0.50 0.00 -0.50) 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 15 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.893 ( -0.000 0.000 -0.000) 0.000 0.893 ( 0.000 0.000 0.000) 0.000 0.926 ( 0.000 0.000 0.000) 0.000 0.926 ( 0.000 0.000 0.000) 0.000 0.939 ( 0.000 0.000 -0.000) 0.000 0.939 ( 0.000 0.000 0.000) 0.000 1.092 ( 0.000 0.000 -0.000) 0.000 1.092 ( 0.000 0.000 0.000) 0.000 1.287 ( 0.000 0.000 -0.000) 0.000 1.287 ( 0.000 0.000 0.000) 0.000 1.441 ( 0.000 0.000 0.000) 0.000 1.441 ( 0.000 0.000 0.000) 0.000 1.575 ( 0.000 0.000 -0.000) 0.000 1.575 ( 0.000 0.000 0.000) 0.000 1.660 ( 0.000 0.000 0.000) 0.000 1.660 ( 0.000 0.000 0.000) 0.000 1.666 ( 0.000 0.000 -0.000) 0.000 1.666 ( 0.000 0.000 0.000) 0.000 1.720 ( -0.000 0.000 -0.000) 0.000 1.720 ( 0.000 0.000 0.000) 0.000 1.768 ( 0.000 0.000 -0.000) 0.000 1.768 ( 0.000 0.000 0.000) 0.000 1.798 ( 0.000 0.000 0.000) 0.000 1.798 ( 0.000 0.000 0.000) 0.000 1.831 ( -0.000 0.000 0.000) 0.000 1.831 ( 0.000 0.000 0.000) 0.000 1.865 ( 0.000 0.000 0.000) 0.000 1.865 ( 0.000 0.000 0.000) 0.000 1.879 ( 0.000 0.000 -0.000) 0.000 1.879 ( 0.000 0.000 -0.000) 0.000 1.929 ( -0.000 0.000 -0.000) 0.000 1.929 ( 0.000 0.000 0.000) 0.000 1.993 ( 0.000 0.000 0.000) 0.000 1.993 ( 0.000 0.000 0.000) 0.000 1.995 ( -0.000 0.000 -0.000) 0.000 1.995 ( 0.000 0.000 -0.000) 0.000 2.043 ( 0.000 0.000 -0.000) 0.000 2.043 ( 0.000 0.000 0.000) 0.000 2.079 ( 0.000 0.000 -0.000) 0.000 2.079 ( 0.000 0.000 0.000) 0.000 2.116 ( -0.000 0.000 -0.000) 0.000 2.116 ( 0.000 0.000 0.000) 0.000 2.158 ( 0.000 0.000 0.000) 0.000 2.158 ( 0.000 0.000 0.000) 0.000 2.210 ( 0.000 0.000 0.000) 0.000 2.210 ( 0.000 0.000 0.000) 0.000 2.296 ( 0.000 0.000 0.000) 0.000 2.296 ( 0.000 0.000 -0.000) 0.000 2.350 ( 0.000 0.000 0.000) 0.000 2.350 ( -0.000 0.000 0.000) 0.000 2.400 ( 0.000 0.000 -0.000) 0.000 2.400 ( 0.000 0.000 0.000) 0.000 2.464 ( 0.000 0.000 -0.000) 0.000 2.464 ( 0.000 0.000 -0.000) 0.000 2.476 ( 0.000 0.000 -0.000) 0.000 2.476 ( 0.000 0.000 0.000) 0.000 2.539 ( 0.000 0.000 -0.000) 0.000 2.539 ( 0.000 0.000 0.000) 0.000 2.584 ( 0.000 0.000 0.000) 0.000 2.584 ( 0.000 0.000 0.000) 0.000 2.654 ( 0.000 0.000 -0.000) 0.000 2.654 ( 0.000 0.000 0.000) 0.000 2.671 ( 0.000 0.000 0.000) 0.000 2.671 ( 0.000 0.000 0.000) 0.000 2.713 ( 0.000 0.000 -0.000) 0.000 2.713 ( -0.000 0.000 0.000) 0.000 2.720 ( 0.000 0.000 -0.000) 0.000 2.720 ( 0.000 0.000 0.000) 0.000 2.721 ( -0.000 0.000 -0.000) 0.000 2.721 ( -0.000 0.000 0.000) 0.000 2.817 ( -0.000 0.000 -0.000) 0.000 2.817 ( 0.000 0.000 0.000) 0.000 2.841 ( 0.000 0.000 -0.000) 0.000 2.841 ( 0.000 0.000 0.000) 0.000 2.865 ( -0.000 0.000 -0.000) 0.000 2.865 ( 0.000 0.000 0.000) 0.000 2.870 ( 0.000 0.000 -0.000) 0.000 2.870 ( -0.000 0.000 0.000) 0.000 2.893 ( 0.000 0.000 -0.000) 0.000 2.893 ( 0.000 0.000 0.000) 0.000 3.019 ( 0.000 0.000 0.000) 0.000 3.019 ( 0.000 0.000 0.000) 0.000 3.075 ( 0.000 0.000 -0.000) 0.000 3.075 ( 0.000 0.000 0.000) 0.000 3.152 ( 0.000 0.000 -0.000) 0.000 3.152 ( 0.000 0.000 0.000) 0.000 3.153 ( 0.000 0.000 -0.000) 0.000 3.153 ( -0.000 0.000 0.000) 0.000 3.282 ( 0.000 0.000 0.000) 0.000 3.282 ( 0.000 0.000 0.000) 0.000 3.391 ( 0.000 0.000 0.000) 0.000 3.391 ( 0.000 0.000 0.000) 0.000 3.444 ( 0.000 0.000 -0.000) 0.000 3.444 ( 0.000 0.000 0.000) 0.000 3.449 ( -0.000 0.000 -0.000) 0.000 3.449 ( -0.000 0.000 0.000) 0.000 3.549 ( -0.000 0.000 -0.000) 0.000 3.549 ( 0.000 0.000 0.000) 0.000 3.582 ( -0.000 0.000 -0.000) 0.000 3.582 ( -0.000 0.000 0.000) 0.000 3.610 ( 0.000 0.000 -0.000) 0.000 3.610 ( 0.000 0.000 0.000) 0.000 3.706 ( -0.000 0.000 0.000) 0.000 3.706 ( 0.000 0.000 0.000) 0.000 3.729 ( 0.000 0.000 -0.000) 0.000 3.729 ( 0.000 0.000 -0.000) 0.000 3.735 ( 0.000 0.000 0.000) 0.000 3.735 ( -0.000 0.000 0.000) 0.000 3.848 ( 0.000 0.000 0.000) 0.000 3.848 ( 0.000 0.000 0.000) 0.000 3.923 ( 0.000 0.000 -0.000) 0.000 3.923 ( 0.000 0.000 0.000) 0.000 4.253 ( -0.000 0.000 -0.000) 0.000 4.253 ( 0.000 0.000 0.000) 0.000 4.266 ( -0.000 0.000 0.000) 0.000 4.266 ( 0.000 0.000 0.000) 0.000 4.380 ( 0.000 0.000 0.000) 0.000 4.380 ( 0.000 0.000 -0.000) 0.000 4.381 ( -0.000 0.000 0.000) 0.000 4.381 ( -0.000 0.000 0.000) 0.000 4.397 ( 0.000 0.000 0.000) 0.000 4.397 ( 0.000 0.000 0.000) 0.000 4.433 ( 0.000 0.000 0.000) 0.000 4.433 ( 0.000 0.000 0.000) 0.000 4.674 ( 0.000 0.000 -0.000) 0.000 4.674 ( 0.000 0.000 -0.000) 0.000 4.689 ( -0.000 0.000 -0.000) 0.000 4.689 ( 0.000 0.000 0.000) 0.000 4.990 ( -0.000 0.000 -0.000) 0.000 4.990 ( 0.000 0.000 0.000) 0.000 5.010 ( 0.000 0.000 -0.000) 0.000 5.010 ( 0.000 0.000 0.000) 0.000 7.466 ( 0.000 0.000 -0.000) 0.000 7.466 ( 0.000 0.000 0.000) 0.000 7.478 ( 0.000 0.000 0.000) 0.000 7.478 ( 0.000 0.000 0.000) 0.000 7.504 ( -0.000 0.000 -0.000) 0.000 7.504 ( 0.000 0.000 0.000) 0.000 7.513 ( 0.000 0.000 -0.000) 0.000 7.513 ( -0.000 0.000 0.000) 0.000 7.516 ( -0.000 0.000 -0.000) 0.000 7.516 ( 0.000 0.000 0.000) 0.000 7.572 ( 0.000 0.000 -0.000) 0.000 7.572 ( 0.000 0.000 0.000) 0.000 8.481 ( -0.000 0.000 0.000) 0.000 8.481 ( 0.000 0.000 0.000) 0.000 8.527 ( 0.000 0.000 -0.000) 0.000 8.527 ( 0.000 0.000 0.000) 0.000 9.002 ( -0.000 0.000 -0.000) 0.000 9.002 ( 0.000 0.000 0.000) 0.000 9.009 ( -0.000 0.000 0.000) 0.000 9.009 ( 0.000 0.000 0.000) 0.000 9.300 ( -0.000 0.000 -0.000) 0.000 9.300 ( 0.000 0.000 -0.000) 0.000 9.301 ( 0.000 0.000 0.000) 0.000 9.301 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 60 (22/27) ======================= q-point: ( 0.00 0.20 -0.50) 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.753 ( 0.000 10.149 -6.915) 12.281 0.753 ( 0.000 10.149 6.915) 12.281 0.824 ( 0.000 9.104 -11.593) 14.740 0.824 ( 0.000 9.104 11.593) 14.740 1.228 ( 0.000 -0.866 -2.121) 2.291 1.228 ( 0.000 -0.866 2.121) 2.291 1.267 ( 0.000 -0.966 -1.334) 1.648 1.267 ( 0.000 -0.966 1.334) 1.648 1.317 ( 0.000 11.528 -11.227) 16.091 1.317 ( 0.000 11.528 11.227) 16.091 1.485 ( 0.000 0.590 -4.246) 4.286 1.485 ( 0.000 0.590 4.246) 4.286 1.517 ( 0.000 -0.466 -0.600) 0.760 1.517 ( 0.000 -0.466 0.600) 0.760 1.588 ( 0.000 -1.500 -5.620) 5.817 1.588 ( 0.000 -1.500 5.620) 5.817 1.625 ( 0.000 -0.605 -2.284) 2.362 1.625 ( 0.000 -0.605 2.284) 2.362 1.703 ( 0.000 1.996 -2.852) 3.481 1.703 ( 0.000 1.996 2.852) 3.481 1.772 ( 0.000 1.609 -1.094) 1.946 1.772 ( 0.000 1.609 1.094) 1.946 1.803 ( 0.000 0.231 -4.086) 4.092 1.803 ( 0.000 0.231 4.086) 4.092 1.835 ( 0.000 -0.019 -0.963) 0.964 1.835 ( 0.000 -0.019 0.963) 0.964 1.879 ( 0.000 0.091 -6.489) 6.490 1.879 ( 0.000 0.091 6.489) 6.490 1.906 ( 0.000 6.723 -0.634) 6.753 1.906 ( 0.000 6.723 0.634) 6.753 1.943 ( 0.000 -1.715 -2.445) 2.986 1.943 ( 0.000 -1.715 2.445) 2.986 1.969 ( 0.000 -0.122 -0.672) 0.683 1.969 ( 0.000 -0.122 0.672) 0.683 2.020 ( 0.000 3.686 -0.259) 3.696 2.020 ( 0.000 3.686 0.259) 3.696 2.064 ( 0.000 1.524 -0.070) 1.525 2.064 ( 0.000 1.524 0.070) 1.525 2.114 ( 0.000 11.390 -2.368) 11.633 2.114 ( 0.000 11.390 2.368) 11.633 2.161 ( 0.000 0.806 -2.059) 2.211 2.161 ( 0.000 0.806 2.059) 2.211 2.180 ( 0.000 0.226 -0.017) 0.226 2.180 ( 0.000 0.226 0.017) 0.226 2.213 ( 0.000 -0.529 -0.191) 0.563 2.213 ( 0.000 -0.529 0.191) 0.563 2.300 ( 0.000 5.843 -0.636) 5.877 2.300 ( 0.000 5.843 0.636) 5.877 2.366 ( 0.000 1.309 -1.338) 1.872 2.366 ( 0.000 1.309 1.338) 1.872 2.417 ( 0.000 -0.869 -1.139) 1.433 2.417 ( 0.000 -0.869 1.139) 1.433 2.467 ( 0.000 -1.103 -1.299) 1.704 2.467 ( 0.000 -1.103 1.299) 1.704 2.491 ( 0.000 1.330 -0.055) 1.332 2.491 ( 0.000 1.330 0.055) 1.332 2.539 ( 0.000 0.395 -1.338) 1.395 2.539 ( 0.000 0.395 1.338) 1.395 2.566 ( 0.000 -6.298 -0.137) 6.300 2.566 ( 0.000 -6.298 0.137) 6.300 2.574 ( 0.000 1.316 -0.291) 1.348 2.574 ( 0.000 1.316 0.291) 1.348 2.629 ( 0.000 1.183 -1.337) 1.785 2.629 ( 0.000 1.183 1.337) 1.785 2.687 ( 0.000 -0.084 -0.300) 0.311 2.687 ( 0.000 -0.084 0.300) 0.311 2.753 ( 0.000 -0.154 -2.332) 2.337 2.753 ( 0.000 -0.154 2.332) 2.337 2.756 ( 0.000 -1.835 -4.537) 4.894 2.756 ( 0.000 -1.835 4.537) 4.894 2.813 ( 0.000 -0.955 -2.114) 2.320 2.813 ( 0.000 -0.955 2.114) 2.320 2.842 ( 0.000 -0.384 -1.354) 1.408 2.842 ( 0.000 -0.384 1.354) 1.408 2.873 ( 0.000 -1.459 -0.690) 1.614 2.873 ( 0.000 -1.459 0.690) 1.614 2.936 ( 0.000 -0.979 -1.601) 1.877 2.936 ( 0.000 -0.979 1.601) 1.877 2.967 ( 0.000 1.924 -0.444) 1.975 2.967 ( 0.000 1.924 0.444) 1.975 3.053 ( 0.000 0.804 -1.420) 1.632 3.053 ( 0.000 0.804 1.420) 1.632 3.120 ( 0.000 -0.589 -4.991) 5.026 3.120 ( 0.000 -0.589 4.991) 5.026 3.154 ( 0.000 0.289 -0.801) 0.852 3.154 ( 0.000 0.289 0.801) 0.852 3.268 ( 0.000 -1.622 -4.512) 4.794 3.268 ( 0.000 -1.622 4.512) 4.794 3.321 ( 0.000 -0.702 -0.614) 0.932 3.321 ( 0.000 -0.702 0.614) 0.932 3.417 ( 0.000 -2.145 -3.192) 3.846 3.417 ( 0.000 -2.145 3.192) 3.846 3.437 ( 0.000 -3.193 -3.300) 4.592 3.437 ( 0.000 -3.193 3.300) 4.592 3.442 ( 0.000 -1.530 -4.101) 4.377 3.442 ( 0.000 -1.530 4.101) 4.377 3.476 ( 0.000 -0.030 -1.382) 1.382 3.476 ( 0.000 -0.030 1.382) 1.382 3.505 ( 0.000 -1.960 -4.561) 4.965 3.505 ( 0.000 -1.960 4.561) 4.965 3.604 ( 0.000 -0.599 -1.629) 1.736 3.604 ( 0.000 -0.599 1.629) 1.736 3.699 ( 0.000 -1.265 -1.315) 1.825 3.699 ( 0.000 -1.265 1.315) 1.825 3.744 ( 0.000 2.817 -0.885) 2.952 3.744 ( 0.000 2.817 0.885) 2.952 3.853 ( 0.000 -0.959 -2.919) 3.073 3.853 ( 0.000 -0.959 2.919) 3.073 3.882 ( 0.000 4.193 -0.399) 4.212 3.882 ( 0.000 4.193 0.399) 4.212 3.934 ( 0.000 -10.981 -1.757) 11.120 3.934 ( 0.000 -10.981 1.757) 11.120 3.989 ( 0.000 -2.257 -0.438) 2.299 3.989 ( 0.000 -2.257 0.438) 2.299 4.018 ( 0.000 -1.065 -1.889) 2.169 4.018 ( 0.000 -1.065 1.889) 2.169 4.178 ( 0.000 -0.555 -2.253) 2.320 4.178 ( 0.000 -0.555 2.253) 2.320 4.306 ( 0.000 -11.169 -0.051) 11.169 4.306 ( 0.000 -11.169 0.051) 11.169 4.413 ( 0.000 -2.055 -0.493) 2.113 4.413 ( 0.000 -2.055 0.493) 2.113 4.489 ( 0.000 -1.233 -1.449) 1.903 4.489 ( 0.000 -1.233 1.449) 1.903 4.648 ( 0.000 -0.232 -0.130) 0.265 4.648 ( 0.000 -0.232 0.130) 0.265 4.766 ( 0.000 -0.660 -0.049) 0.662 4.766 ( 0.000 -0.660 0.049) 0.662 5.020 ( 0.000 8.368 -1.123) 8.443 5.020 ( 0.000 8.368 1.123) 8.443 5.183 ( 0.000 9.000 -0.511) 9.014 5.183 ( 0.000 9.000 0.511) 9.014 7.350 ( 0.000 0.176 -0.576) 0.602 7.350 ( 0.000 0.176 0.576) 0.602 7.452 ( 0.000 -0.053 -0.828) 0.830 7.452 ( 0.000 -0.053 0.828) 0.830 7.466 ( 0.000 -0.483 -0.145) 0.505 7.466 ( 0.000 -0.483 0.145) 0.505 7.502 ( 0.000 -0.541 -0.809) 0.973 7.502 ( 0.000 -0.541 0.809) 0.973 7.579 ( 0.000 0.120 -0.785) 0.794 7.579 ( 0.000 0.120 0.785) 0.794 7.658 ( 0.000 -0.706 -3.010) 3.091 7.658 ( 0.000 -0.706 3.010) 3.091 8.440 ( 0.000 -0.105 -1.090) 1.095 8.440 ( 0.000 -0.105 1.090) 1.095 8.570 ( 0.000 -3.812 -2.195) 4.398 8.570 ( 0.000 -3.812 2.195) 4.398 8.904 ( 0.000 2.041 -1.494) 2.530 8.904 ( 0.000 2.041 1.494) 2.530 9.124 ( 0.000 0.191 -0.808) 0.831 9.124 ( 0.000 0.191 0.808) 0.831 9.252 ( 0.000 -1.633 -2.953) 3.374 9.252 ( 0.000 -1.633 2.953) 3.374 9.332 ( 0.000 -1.125 -1.169) 1.622 9.332 ( 0.000 -1.125 1.169) 1.622 ======================= Grid point 62 (23/27) ======================= q-point: ( 0.25 0.20 -0.50) 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.826 ( 6.297 8.521 -9.569) 14.277 0.826 ( 6.297 8.521 9.569) 14.277 0.917 ( 7.341 9.921 -11.928) 17.164 0.917 ( 7.341 9.921 11.928) 17.164 1.177 ( -4.232 1.409 -2.417) 5.073 1.177 ( -4.232 1.409 2.417) 5.073 1.226 ( -4.377 4.567 -1.205) 6.440 1.226 ( -4.377 4.567 1.205) 6.440 1.346 ( -2.186 2.859 -4.360) 5.654 1.346 ( -2.186 2.859 4.360) 5.654 1.430 ( -2.709 -1.243 -5.286) 6.069 1.430 ( -2.709 -1.243 5.286) 6.069 1.519 ( 2.961 1.164 -6.000) 6.792 1.519 ( 2.961 1.164 6.000) 6.792 1.589 ( 1.864 1.208 -1.103) 2.480 1.589 ( 1.864 1.208 1.103) 2.480 1.630 ( 0.062 -2.232 -1.229) 2.548 1.630 ( 0.062 -2.232 1.229) 2.548 1.724 ( 0.992 -2.040 -2.606) 3.455 1.724 ( 0.992 -2.040 2.606) 3.455 1.764 ( 1.214 2.699 -4.672) 5.530 1.764 ( 1.214 2.699 4.672) 5.530 1.798 ( -3.119 0.704 -0.863) 3.312 1.798 ( -3.119 0.704 0.863) 3.312 1.850 ( 1.343 -2.779 -0.995) 3.243 1.850 ( 1.343 -2.779 0.995) 3.243 1.889 ( 1.845 1.395 -0.511) 2.369 1.889 ( 1.845 1.395 0.511) 2.369 1.911 ( 0.525 2.158 -2.504) 3.347 1.911 ( 0.525 2.158 2.504) 3.347 1.953 ( 0.983 -0.263 -3.569) 3.711 1.953 ( 0.983 -0.263 3.569) 3.711 1.990 ( 0.737 3.970 -1.312) 4.245 1.990 ( 0.737 3.970 1.312) 4.245 2.053 ( -0.450 3.929 -2.720) 4.800 2.053 ( -0.450 3.929 2.720) 4.800 2.090 ( 1.713 4.833 -0.521) 5.154 2.090 ( 1.713 4.833 0.521) 5.154 2.099 ( 0.768 6.733 -1.391) 6.918 2.099 ( 0.768 6.733 1.391) 6.918 2.128 ( -1.542 1.018 -1.611) 2.451 2.128 ( -1.542 1.018 1.611) 2.451 2.190 ( 1.115 1.561 -1.851) 2.665 2.190 ( 1.115 1.561 1.851) 2.665 2.245 ( 3.174 1.891 -0.833) 3.787 2.245 ( 3.174 1.891 0.833) 3.787 2.288 ( -1.300 5.394 -1.366) 5.714 2.288 ( -1.300 5.394 1.366) 5.714 2.370 ( 1.315 1.181 -0.215) 1.780 2.370 ( 1.315 1.181 0.215) 1.780 2.397 ( -1.917 0.816 -0.910) 2.274 2.397 ( -1.917 0.816 0.910) 2.274 2.420 ( -2.075 0.834 -1.492) 2.688 2.420 ( -2.075 0.834 1.492) 2.688 2.507 ( 0.286 -0.877 -0.848) 1.253 2.507 ( 0.286 -0.877 0.848) 1.253 2.546 ( 0.327 -2.968 -2.141) 3.674 2.546 ( 0.327 -2.968 2.141) 3.674 2.563 ( -1.062 -1.172 -1.669) 2.299 2.563 ( -1.062 -1.172 1.669) 2.299 2.594 ( 1.568 -0.378 -0.909) 1.851 2.594 ( 1.568 -0.378 0.909) 1.851 2.631 ( 2.805 0.327 -1.025) 3.004 2.631 ( 2.805 0.327 1.025) 3.004 2.692 ( -0.634 -0.674 -1.242) 1.549 2.692 ( -0.634 -0.674 1.242) 1.549 2.757 ( -0.147 -1.604 -2.034) 2.594 2.757 ( -0.147 -1.604 2.034) 2.594 2.772 ( 1.059 -1.073 -1.472) 2.107 2.772 ( 1.059 -1.073 1.472) 2.107 2.814 ( -1.458 -0.399 -1.536) 2.155 2.814 ( -1.458 -0.399 1.536) 2.155 2.827 ( -0.183 -0.258 -2.925) 2.942 2.827 ( -0.183 -0.258 2.925) 2.942 2.903 ( -0.946 0.799 -2.803) 3.064 2.903 ( -0.946 0.799 2.803) 3.064 2.928 ( -2.590 -0.813 -0.945) 2.875 2.928 ( -2.590 -0.813 0.945) 2.875 2.954 ( 0.039 -0.024 -1.490) 1.491 2.954 ( 0.039 -0.024 1.490) 1.491 3.021 ( -5.300 0.556 -1.999) 5.692 3.021 ( -5.300 0.556 1.999) 5.692 3.089 ( 0.340 -0.806 -0.660) 1.095 3.089 ( 0.340 -0.806 0.660) 1.095 3.115 ( -1.343 1.123 -2.415) 2.983 3.115 ( -1.343 1.123 2.415) 2.983 3.212 ( -7.288 -0.448 -0.761) 7.342 3.212 ( -7.288 -0.448 0.761) 7.342 3.275 ( 0.411 -1.437 -2.981) 3.335 3.275 ( 0.411 -1.437 2.981) 3.335 3.391 ( -1.012 -1.871 -1.697) 2.721 3.391 ( -1.012 -1.871 1.697) 2.721 3.401 ( -0.063 -1.892 -1.087) 2.183 3.401 ( -0.063 -1.892 1.087) 2.183 3.452 ( 0.669 -3.947 -2.979) 4.990 3.452 ( 0.669 -3.947 2.979) 4.990 3.480 ( 0.458 -0.977 -2.745) 2.950 3.480 ( 0.458 -0.977 2.745) 2.950 3.556 ( 1.978 -2.256 -2.205) 3.724 3.556 ( 1.978 -2.256 2.205) 3.724 3.593 ( -1.091 -0.738 -2.173) 2.541 3.593 ( -1.091 -0.738 2.173) 2.541 3.699 ( -0.285 -0.648 -0.939) 1.176 3.699 ( -0.285 -0.648 0.939) 1.176 3.763 ( 1.324 2.512 -0.484) 2.881 3.763 ( 1.324 2.512 0.484) 2.881 3.813 ( -2.707 0.578 -1.228) 3.028 3.813 ( -2.707 0.578 1.228) 3.028 3.871 ( -1.243 0.768 -0.624) 1.588 3.871 ( -1.243 0.768 0.624) 1.588 3.925 ( -0.847 -2.347 -2.611) 3.612 3.925 ( -0.847 -2.347 2.611) 3.612 4.038 ( 3.623 -8.129 -1.359) 9.003 4.038 ( 3.623 -8.129 1.359) 9.003 4.068 ( 3.037 -8.597 -0.469) 9.129 4.068 ( 3.037 -8.597 0.469) 9.129 4.252 ( 6.476 0.595 -0.407) 6.516 4.252 ( 6.476 0.595 0.407) 6.516 4.361 ( 3.430 -4.136 -0.609) 5.408 4.361 ( 3.430 -4.136 0.609) 5.408 4.417 ( 0.357 -2.483 -0.690) 2.601 4.417 ( 0.357 -2.483 0.690) 2.601 4.506 ( 2.833 -2.370 -1.078) 3.848 4.506 ( 2.833 -2.370 1.078) 3.848 4.587 ( -5.611 1.049 -0.258) 5.714 4.587 ( -5.611 1.049 0.258) 5.714 4.726 ( -3.528 -2.007 -0.652) 4.111 4.726 ( -3.528 -2.007 0.652) 4.111 5.059 ( 3.007 8.346 -1.031) 8.931 5.059 ( 3.007 8.346 1.031) 8.931 5.167 ( -1.492 8.885 -0.584) 9.028 5.167 ( -1.492 8.885 0.584) 9.028 7.401 ( 4.207 0.016 -0.759) 4.275 7.401 ( 4.207 0.016 0.759) 4.275 7.467 ( 1.313 -0.126 -0.781) 1.533 7.467 ( 1.313 -0.126 0.781) 1.533 7.470 ( 0.420 -0.470 -0.594) 0.866 7.470 ( 0.420 -0.470 0.594) 0.866 7.500 ( -0.078 -0.478 -0.906) 1.028 7.500 ( -0.078 -0.478 0.906) 1.028 7.557 ( -1.917 0.122 -0.812) 2.086 7.557 ( -1.917 0.122 0.812) 2.086 7.623 ( -3.153 -0.762 -2.979) 4.404 7.623 ( -3.153 -0.762 2.979) 4.404 8.450 ( 1.028 -0.285 -1.170) 1.583 8.450 ( 1.028 -0.285 1.170) 1.583 8.545 ( -2.119 -2.781 -1.745) 3.908 8.545 ( -2.119 -2.781 1.745) 3.908 8.936 ( 2.932 1.581 -1.054) 3.494 8.936 ( 2.932 1.581 1.054) 3.494 9.092 ( -2.881 0.337 -0.773) 3.001 9.092 ( -2.881 0.337 0.773) 3.001 9.261 ( 0.944 -1.378 -2.744) 3.212 9.261 ( 0.944 -1.378 2.744) 3.212 9.319 ( -1.194 -1.020 -1.512) 2.180 9.319 ( -1.194 -1.020 1.512) 2.180 ======================= Grid point 64 (24/27) ======================= q-point: (-0.50 0.20 -0.50) 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 23 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.939 ( 0.000 4.776 -0.000) 4.776 0.939 ( 0.000 4.776 0.000) 4.776 1.076 ( -0.000 10.414 -0.000) 10.414 1.076 ( 0.000 10.414 0.000) 10.414 1.082 ( 0.000 12.422 -0.000) 12.422 1.082 ( -0.000 12.422 0.000) 12.422 1.107 ( 0.000 1.930 -0.000) 1.930 1.107 ( 0.000 1.930 0.000) 1.930 1.282 ( 0.000 0.131 -0.000) 0.131 1.282 ( 0.000 0.131 0.000) 0.131 1.400 ( 0.000 -5.065 0.000) 5.065 1.400 ( 0.000 -5.065 0.000) 5.065 1.583 ( 0.000 1.022 -0.000) 1.022 1.583 ( -0.000 1.022 0.000) 1.022 1.620 ( 0.000 -3.580 -0.000) 3.580 1.620 ( 0.000 -3.580 0.000) 3.580 1.647 ( 0.000 0.242 0.000) 0.242 1.647 ( 0.000 0.242 0.000) 0.242 1.720 ( 0.000 -0.593 -0.000) 0.593 1.720 ( 0.000 -0.593 0.000) 0.593 1.765 ( 0.000 -3.989 -0.000) 3.989 1.765 ( 0.000 -3.989 -0.000) 3.989 1.828 ( 0.000 3.009 -0.000) 3.009 1.828 ( 0.000 3.009 0.000) 3.009 1.858 ( 0.000 1.016 -0.000) 1.016 1.858 ( 0.000 1.016 0.000) 1.016 1.877 ( 0.000 -1.195 -0.000) 1.195 1.877 ( 0.000 -1.195 0.000) 1.195 1.913 ( -0.000 0.061 -0.000) 0.061 1.913 ( -0.000 0.061 0.000) 0.061 1.962 ( 0.000 3.479 -0.000) 3.479 1.962 ( 0.000 3.479 0.000) 3.479 2.022 ( -0.000 3.942 0.000) 3.942 2.022 ( 0.000 3.942 0.000) 3.942 2.047 ( -0.000 0.906 0.000) 0.906 2.047 ( 0.000 0.906 0.000) 0.906 2.051 ( -0.000 8.188 -0.000) 8.188 2.051 ( 0.000 8.188 0.000) 8.188 2.107 ( 0.000 6.730 0.000) 6.730 2.107 ( 0.000 6.730 0.000) 6.730 2.152 ( -0.000 -0.940 0.000) 0.940 2.152 ( 0.000 -0.940 0.000) 0.940 2.200 ( 0.000 7.781 0.000) 7.781 2.200 ( 0.000 7.781 0.000) 7.781 2.235 ( 0.000 4.302 -0.000) 4.302 2.235 ( 0.000 4.302 0.000) 4.302 2.359 ( 0.000 4.206 -0.000) 4.206 2.359 ( 0.000 4.206 -0.000) 4.206 2.361 ( 0.000 0.843 0.000) 0.843 2.361 ( -0.000 0.843 0.000) 0.843 2.379 ( 0.000 -0.842 -0.000) 0.842 2.379 ( 0.000 -0.842 0.000) 0.842 2.450 ( 0.000 0.451 -0.000) 0.451 2.450 ( 0.000 0.451 -0.000) 0.451 2.509 ( 0.000 -2.395 0.000) 2.395 2.509 ( -0.000 -2.395 0.000) 2.395 2.524 ( 0.000 2.123 -0.000) 2.123 2.524 ( 0.000 2.123 0.000) 2.123 2.551 ( 0.000 -4.744 -0.000) 4.744 2.551 ( 0.000 -4.744 0.000) 4.744 2.611 ( -0.000 -0.758 -0.000) 0.758 2.611 ( 0.000 -0.758 0.000) 0.758 2.655 ( 0.000 -3.842 -0.000) 3.842 2.655 ( 0.000 -3.842 0.000) 3.842 2.712 ( -0.000 1.191 0.000) 1.191 2.712 ( 0.000 1.191 0.000) 1.191 2.740 ( 0.000 2.252 -0.000) 2.252 2.740 ( 0.000 2.252 0.000) 2.252 2.753 ( -0.000 1.074 0.000) 1.074 2.753 ( -0.000 1.074 0.000) 1.074 2.786 ( -0.000 -1.633 -0.000) 1.633 2.786 ( 0.000 -1.633 0.000) 1.633 2.830 ( 0.000 -0.816 0.000) 0.816 2.830 ( 0.000 -0.816 0.000) 0.816 2.864 ( 0.000 -0.499 -0.000) 0.499 2.864 ( 0.000 -0.499 0.000) 0.499 2.887 ( 0.000 -0.236 -0.000) 0.236 2.887 ( 0.000 -0.236 0.000) 0.236 2.892 ( 0.000 1.436 0.000) 1.436 2.892 ( 0.000 1.436 0.000) 1.436 2.987 ( 0.000 -1.073 0.000) 1.073 2.987 ( 0.000 -1.073 0.000) 1.073 3.114 ( 0.000 2.373 0.000) 2.373 3.114 ( -0.000 2.373 0.000) 2.373 3.119 ( 0.000 -2.948 -0.000) 2.948 3.119 ( -0.000 -2.948 -0.000) 2.948 3.130 ( 0.000 -1.694 -0.000) 1.694 3.130 ( -0.000 -1.694 0.000) 1.694 3.287 ( 0.000 -0.331 0.000) 0.331 3.287 ( 0.000 -0.331 0.000) 0.331 3.372 ( 0.000 -2.081 0.000) 2.081 3.372 ( 0.000 -2.081 0.000) 2.081 3.425 ( 0.000 -1.986 -0.000) 1.986 3.425 ( 0.000 -1.986 0.000) 1.986 3.432 ( 0.000 -1.940 -0.000) 1.940 3.432 ( -0.000 -1.940 0.000) 1.940 3.517 ( 0.000 -5.092 -0.000) 5.092 3.517 ( 0.000 -5.092 0.000) 5.092 3.545 ( -0.000 -0.910 -0.000) 0.910 3.545 ( 0.000 -0.910 0.000) 0.910 3.591 ( 0.000 -0.882 0.000) 0.882 3.591 ( 0.000 -0.882 0.000) 0.882 3.693 ( 0.000 -0.266 -0.000) 0.266 3.693 ( 0.000 -0.266 0.000) 0.266 3.777 ( 0.000 2.282 -0.000) 2.282 3.777 ( -0.000 2.282 0.000) 2.282 3.784 ( 0.000 1.116 -0.000) 1.116 3.784 ( 0.000 1.116 0.000) 1.116 3.853 ( 0.000 0.962 0.000) 0.962 3.853 ( 0.000 0.962 0.000) 0.962 3.915 ( 0.000 -0.787 -0.000) 0.787 3.915 ( 0.000 -0.787 0.000) 0.787 4.087 ( 0.000 -12.396 -0.000) 12.396 4.087 ( 0.000 -12.396 0.000) 12.396 4.091 ( 0.000 -11.783 -0.000) 11.783 4.091 ( 0.000 -11.783 0.000) 11.783 4.382 ( 0.000 -0.290 0.000) 0.290 4.382 ( 0.000 -0.290 -0.000) 0.290 4.403 ( 0.000 -0.236 0.000) 0.236 4.403 ( 0.000 -0.236 0.000) 0.236 4.436 ( 0.000 1.915 0.000) 1.915 4.436 ( 0.000 1.915 -0.000) 1.915 4.445 ( -0.000 1.518 0.000) 1.518 4.445 ( -0.000 1.518 0.000) 1.518 4.610 ( 0.000 -3.737 -0.000) 3.737 4.610 ( 0.000 -3.737 0.000) 3.737 4.631 ( -0.000 -3.414 0.000) 3.414 4.631 ( -0.000 -3.414 0.000) 3.414 5.117 ( -0.000 8.883 -0.000) 8.883 5.117 ( 0.000 8.883 0.000) 8.883 5.127 ( -0.000 8.349 0.000) 8.349 5.127 ( 0.000 8.349 0.000) 8.349 7.465 ( 0.000 -0.103 -0.000) 0.103 7.465 ( 0.000 -0.103 0.000) 0.103 7.473 ( 0.000 -0.448 0.000) 0.448 7.473 ( 0.000 -0.448 0.000) 0.448 7.504 ( 0.000 0.035 -0.000) 0.035 7.504 ( 0.000 0.035 0.000) 0.035 7.513 ( -0.000 0.027 -0.000) 0.027 7.513 ( -0.000 0.027 0.000) 0.027 7.515 ( 0.000 -0.063 0.000) 0.063 7.515 ( 0.000 -0.063 0.000) 0.063 7.558 ( 0.000 -1.291 -0.000) 1.291 7.558 ( 0.000 -1.291 0.000) 1.291 8.472 ( -0.000 -0.670 0.000) 0.670 8.472 ( 0.000 -0.670 0.000) 0.670 8.509 ( 0.000 -1.648 -0.000) 1.648 8.509 ( 0.000 -1.648 0.000) 1.648 9.013 ( -0.000 0.946 -0.000) 0.946 9.013 ( 0.000 0.946 -0.000) 0.946 9.016 ( -0.000 0.676 0.000) 0.676 9.016 ( 0.000 0.676 0.000) 0.676 9.288 ( -0.000 -1.062 -0.000) 1.062 9.288 ( 0.000 -1.062 -0.000) 1.062 9.290 ( -0.000 -1.051 0.000) 1.051 9.290 ( 0.000 -1.051 0.000) 1.051 ======================= Grid point 70 (25/27) ======================= q-point: ( 0.00 0.40 -0.50) 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.912 ( 0.000 6.487 -1.033) 6.569 0.912 ( 0.000 6.487 1.033) 6.569 1.018 ( 0.000 9.376 -2.133) 9.615 1.018 ( 0.000 9.376 2.133) 9.615 1.166 ( 0.000 -5.731 -2.746) 6.355 1.166 ( 0.000 -5.731 2.746) 6.355 1.192 ( 0.000 -5.059 -2.148) 5.496 1.192 ( 0.000 -5.059 2.148) 5.496 1.439 ( 0.000 -2.779 -2.174) 3.528 1.439 ( 0.000 -2.779 2.174) 3.528 1.490 ( 0.000 -1.632 -0.532) 1.717 1.490 ( 0.000 -1.632 0.532) 1.717 1.539 ( 0.000 6.785 -3.130) 7.472 1.539 ( 0.000 6.785 3.130) 7.472 1.611 ( 0.000 2.196 -6.399) 6.765 1.611 ( 0.000 2.196 6.399) 6.765 1.711 ( 0.000 -0.309 -0.085) 0.320 1.711 ( 0.000 -0.309 0.085) 0.320 1.738 ( 0.000 5.632 -0.726) 5.679 1.738 ( 0.000 5.632 0.726) 5.679 1.752 ( 0.000 3.495 -0.692) 3.563 1.752 ( 0.000 3.495 0.692) 3.563 1.807 ( 0.000 -1.270 -2.471) 2.778 1.807 ( 0.000 -1.270 2.471) 2.778 1.842 ( 0.000 0.689 -0.798) 1.054 1.842 ( 0.000 0.689 0.798) 1.054 1.895 ( 0.000 -0.344 -0.602) 0.694 1.895 ( 0.000 -0.344 0.602) 0.694 1.920 ( 0.000 -1.097 -3.720) 3.878 1.920 ( 0.000 -1.097 3.720) 3.878 1.971 ( 0.000 3.150 -0.994) 3.303 1.971 ( 0.000 3.150 0.994) 3.303 1.988 ( 0.000 3.086 -0.210) 3.093 1.988 ( 0.000 3.086 0.210) 3.093 2.049 ( 0.000 -0.409 -0.335) 0.529 2.049 ( 0.000 -0.409 0.335) 0.529 2.098 ( 0.000 -2.161 -3.883) 4.444 2.098 ( 0.000 -2.161 3.883) 4.444 2.145 ( 0.000 -3.543 -0.931) 3.663 2.145 ( 0.000 -3.543 0.931) 3.663 2.177 ( 0.000 0.446 -0.564) 0.719 2.177 ( 0.000 0.446 0.564) 0.719 2.276 ( 0.000 7.313 -2.640) 7.775 2.276 ( 0.000 7.313 2.640) 7.775 2.290 ( 0.000 -7.571 -3.746) 8.447 2.290 ( 0.000 -7.571 3.746) 8.447 2.347 ( 0.000 3.131 -0.417) 3.158 2.347 ( 0.000 3.131 0.417) 3.158 2.381 ( 0.000 -1.521 -2.448) 2.882 2.381 ( 0.000 -1.521 2.448) 2.882 2.432 ( 0.000 2.872 -0.757) 2.970 2.432 ( 0.000 2.872 0.757) 2.970 2.475 ( 0.000 -1.129 -0.795) 1.381 2.475 ( 0.000 -1.129 0.795) 1.381 2.535 ( 0.000 4.540 -0.900) 4.629 2.535 ( 0.000 4.540 0.900) 4.629 2.553 ( 0.000 1.111 -1.407) 1.793 2.553 ( 0.000 1.111 1.407) 1.793 2.589 ( 0.000 15.890 -2.101) 16.028 2.589 ( 0.000 15.890 2.101) 16.028 2.629 ( 0.000 -0.702 -0.719) 1.005 2.629 ( 0.000 -0.702 0.719) 1.005 2.639 ( 0.000 2.857 -0.572) 2.913 2.639 ( 0.000 2.857 0.572) 2.913 2.685 ( 0.000 -0.792 -0.277) 0.839 2.685 ( 0.000 -0.792 0.277) 0.839 2.723 ( 0.000 0.605 -5.104) 5.139 2.723 ( 0.000 0.605 5.104) 5.139 2.761 ( 0.000 0.940 -1.816) 2.045 2.761 ( 0.000 0.940 1.816) 2.045 2.789 ( 0.000 -1.446 -2.720) 3.080 2.789 ( 0.000 -1.446 2.720) 3.080 2.847 ( 0.000 -0.003 -1.138) 1.138 2.847 ( 0.000 -0.003 1.138) 1.138 2.868 ( 0.000 1.669 -0.514) 1.747 2.868 ( 0.000 1.669 0.514) 1.747 2.911 ( 0.000 -0.712 -1.997) 2.120 2.911 ( 0.000 -0.712 1.997) 2.120 2.992 ( 0.000 0.553 -1.496) 1.594 2.992 ( 0.000 0.553 1.496) 1.594 3.069 ( 0.000 -1.064 -2.284) 2.519 3.069 ( 0.000 -1.064 2.284) 2.519 3.098 ( 0.000 -1.475 -3.787) 4.064 3.098 ( 0.000 -1.475 3.787) 4.064 3.147 ( 0.000 -2.786 -2.180) 3.538 3.147 ( 0.000 -2.786 2.180) 3.538 3.192 ( 0.000 -13.203 -0.726) 13.223 3.192 ( 0.000 -13.203 0.726) 13.223 3.226 ( 0.000 -2.566 -3.640) 4.453 3.226 ( 0.000 -2.566 3.640) 4.453 3.325 ( 0.000 -0.038 -0.557) 0.559 3.325 ( 0.000 -0.038 0.557) 0.559 3.390 ( 0.000 -1.713 -1.014) 1.990 3.390 ( 0.000 -1.713 1.014) 1.990 3.430 ( 0.000 -0.245 -0.833) 0.868 3.430 ( 0.000 -0.245 0.833) 0.868 3.470 ( 0.000 -1.188 -3.083) 3.304 3.470 ( 0.000 -1.188 3.083) 3.304 3.488 ( 0.000 1.245 -1.156) 1.699 3.488 ( 0.000 1.245 1.156) 1.699 3.615 ( 0.000 0.783 -1.685) 1.858 3.615 ( 0.000 0.783 1.685) 1.858 3.665 ( 0.000 -2.927 -0.015) 2.927 3.665 ( 0.000 -2.927 0.015) 2.927 3.724 ( 0.000 -2.971 -1.448) 3.305 3.724 ( 0.000 -2.971 1.448) 3.305 3.771 ( 0.000 -3.600 -0.446) 3.628 3.771 ( 0.000 -3.600 0.446) 3.628 3.841 ( 0.000 -1.062 -2.445) 2.666 3.841 ( 0.000 -1.062 2.445) 2.666 3.904 ( 0.000 0.190 -2.076) 2.084 3.904 ( 0.000 0.190 2.076) 2.084 3.984 ( 0.000 -1.087 -1.458) 1.818 3.984 ( 0.000 -1.087 1.458) 1.818 3.997 ( 0.000 1.265 -0.345) 1.311 3.997 ( 0.000 1.265 0.345) 1.311 4.164 ( 0.000 -0.278 -0.245) 0.370 4.164 ( 0.000 -0.278 0.245) 0.370 4.180 ( 0.000 -1.895 -1.529) 2.435 4.180 ( 0.000 -1.895 1.529) 2.435 4.389 ( 0.000 -0.620 -0.254) 0.670 4.389 ( 0.000 -0.620 0.254) 0.670 4.472 ( 0.000 -0.512 -0.444) 0.677 4.472 ( 0.000 -0.512 0.444) 0.677 4.644 ( 0.000 -0.163 -0.046) 0.170 4.644 ( 0.000 -0.163 0.046) 0.170 4.760 ( 0.000 -0.066 -0.018) 0.068 4.760 ( 0.000 -0.066 0.018) 0.068 5.143 ( 0.000 3.488 -0.471) 3.520 5.143 ( 0.000 3.488 0.471) 3.520 5.316 ( 0.000 3.782 -0.162) 3.785 5.316 ( 0.000 3.782 0.162) 3.785 7.353 ( 0.000 0.108 -0.243) 0.266 7.353 ( 0.000 0.108 0.243) 0.266 7.451 ( 0.000 -0.036 -0.275) 0.277 7.451 ( 0.000 -0.036 0.275) 0.277 7.457 ( 0.000 -0.269 -0.035) 0.271 7.457 ( 0.000 -0.269 0.035) 0.271 7.492 ( 0.000 -0.327 -0.293) 0.439 7.492 ( 0.000 -0.327 0.293) 0.439 7.581 ( 0.000 0.036 -0.342) 0.344 7.581 ( 0.000 0.036 0.342) 0.344 7.645 ( 0.000 -0.424 -1.126) 1.203 7.645 ( 0.000 -0.424 1.126) 1.203 8.439 ( 0.000 0.048 -0.445) 0.448 8.439 ( 0.000 0.048 0.445) 0.448 8.510 ( 0.000 -1.798 -0.209) 1.810 8.510 ( 0.000 -1.798 0.209) 1.810 8.935 ( 0.000 0.911 -0.950) 1.316 8.935 ( 0.000 0.911 0.950) 1.316 9.126 ( 0.000 0.014 -0.286) 0.287 9.126 ( 0.000 0.014 0.286) 0.287 9.224 ( 0.000 -0.883 -1.303) 1.574 9.224 ( 0.000 -0.883 1.303) 1.574 9.315 ( 0.000 -0.525 -0.553) 0.763 9.315 ( 0.000 -0.525 0.553) 0.763 ======================= Grid point 72 (26/27) ======================= q-point: ( 0.25 0.40 -0.50) 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.977 ( 4.996 6.993 -7.031) 11.104 0.977 ( 4.996 6.993 7.031) 11.104 1.083 ( 5.078 4.681 -3.880) 7.921 1.083 ( 5.078 4.681 3.880) 7.921 1.171 ( 0.725 -2.377 -3.060) 3.942 1.171 ( 0.725 -2.377 3.060) 3.942 1.239 ( 1.899 -1.239 -0.793) 2.402 1.239 ( 1.899 -1.239 0.793) 2.402 1.386 ( -3.689 -1.668 -1.914) 4.479 1.386 ( -3.689 -1.668 1.914) 4.479 1.457 ( -3.902 0.764 -4.073) 5.692 1.457 ( -3.902 0.764 4.073) 5.692 1.488 ( -1.739 3.979 -2.093) 4.820 1.488 ( -1.739 3.979 2.093) 4.820 1.605 ( -0.690 -2.890 -1.632) 3.390 1.605 ( -0.690 -2.890 1.632) 3.390 1.675 ( -1.957 -0.269 -0.370) 2.009 1.675 ( -1.957 -0.269 0.370) 2.009 1.708 ( -1.194 4.226 -1.615) 4.679 1.708 ( -1.194 4.226 1.615) 4.679 1.761 ( -1.610 -2.740 -2.179) 3.854 1.761 ( -1.610 -2.740 2.179) 3.854 1.809 ( -0.632 2.468 -1.537) 2.976 1.809 ( -0.632 2.468 1.537) 2.976 1.834 ( 1.245 1.600 -2.925) 3.559 1.834 ( 1.245 1.600 2.925) 3.559 1.890 ( -1.063 -2.116 -1.858) 3.010 1.890 ( -1.063 -2.116 1.858) 3.010 1.917 ( 0.913 2.353 -2.685) 3.684 1.917 ( 0.913 2.353 2.685) 3.684 1.997 ( -0.079 1.687 -2.280) 2.837 1.997 ( -0.079 1.687 2.280) 2.837 2.031 ( 0.475 0.941 -0.215) 1.075 2.031 ( 0.475 0.941 0.215) 1.075 2.090 ( 0.826 -2.116 -1.045) 2.500 2.090 ( 0.826 -2.116 1.045) 2.500 2.112 ( 6.582 1.359 -2.835) 7.294 2.112 ( 6.582 1.359 2.835) 7.294 2.134 ( 1.016 1.251 -2.223) 2.746 2.134 ( 1.016 1.251 2.223) 2.746 2.209 ( 3.757 -0.431 -2.060) 4.307 2.209 ( 3.757 -0.431 2.060) 4.307 2.286 ( 1.067 3.940 -3.152) 5.158 2.286 ( 1.067 3.940 3.152) 5.158 2.323 ( 2.230 -3.218 -3.328) 5.139 2.323 ( 2.230 -3.218 3.328) 5.139 2.356 ( 0.124 2.472 -1.797) 3.059 2.356 ( 0.124 2.472 1.797) 3.059 2.401 ( 0.015 1.081 -1.162) 1.587 2.401 ( 0.015 1.081 1.162) 1.587 2.424 ( 1.044 0.877 -1.492) 2.021 2.424 ( 1.044 0.877 1.492) 2.021 2.466 ( -0.946 -1.712 -0.462) 2.010 2.466 ( -0.946 -1.712 0.462) 2.010 2.502 ( -1.859 5.420 -0.911) 5.802 2.502 ( -1.859 5.420 0.911) 5.802 2.543 ( -2.479 7.677 -0.767) 8.104 2.543 ( -2.479 7.677 0.767) 8.104 2.589 ( 0.716 1.764 -0.672) 2.019 2.589 ( 0.716 1.764 0.672) 2.019 2.619 ( -1.558 4.765 -1.699) 5.293 2.619 ( -1.558 4.765 1.699) 5.293 2.658 ( -0.424 2.777 -1.055) 3.001 2.658 ( -0.424 2.777 1.055) 3.001 2.677 ( 1.851 0.534 -1.562) 2.480 2.677 ( 1.851 0.534 1.562) 2.480 2.712 ( 0.694 -1.303 -1.296) 1.964 2.712 ( 0.694 -1.303 1.296) 1.964 2.777 ( 1.226 0.596 -0.754) 1.558 2.777 ( 1.226 0.596 0.754) 1.558 2.793 ( -0.893 -0.511 -2.509) 2.712 2.793 ( -0.893 -0.511 2.509) 2.712 2.848 ( -0.690 2.143 -0.800) 2.389 2.848 ( -0.690 2.143 0.800) 2.389 2.902 ( 1.589 -0.807 -2.649) 3.193 2.902 ( 1.589 -0.807 2.649) 3.193 2.921 ( 0.275 0.503 -1.582) 1.682 2.921 ( 0.275 0.503 1.582) 1.682 2.958 ( -1.969 0.301 -0.782) 2.140 2.958 ( -1.969 0.301 0.782) 2.140 3.043 ( -6.181 0.319 -0.369) 6.200 3.043 ( -6.181 0.319 0.369) 6.200 3.064 ( -1.800 -1.634 -3.432) 4.206 3.064 ( -1.800 -1.634 3.432) 4.206 3.113 ( -1.152 -1.362 -2.909) 3.413 3.113 ( -1.152 -1.362 2.909) 3.413 3.183 ( -0.067 -9.930 -0.761) 9.959 3.183 ( -0.067 -9.930 0.761) 9.959 3.233 ( -4.057 -1.484 -0.920) 4.417 3.233 ( -4.057 -1.484 0.920) 4.417 3.267 ( -1.342 -3.747 -4.727) 6.180 3.267 ( -1.342 -3.747 4.727) 6.180 3.354 ( -0.693 -2.291 -2.337) 3.346 3.354 ( -0.693 -2.291 2.337) 3.346 3.380 ( 0.634 -1.314 -0.538) 1.555 3.380 ( 0.634 -1.314 0.538) 1.555 3.476 ( -1.013 0.536 -1.721) 2.068 3.476 ( -1.013 0.536 1.721) 2.068 3.512 ( 0.145 -2.065 -1.641) 2.641 3.512 ( 0.145 -2.065 1.641) 2.641 3.593 ( -0.779 0.351 -1.024) 1.333 3.593 ( -0.779 0.351 1.024) 1.333 3.663 ( -0.636 -4.870 -0.982) 5.009 3.663 ( -0.636 -4.870 0.982) 5.009 3.723 ( 0.292 -1.931 -2.137) 2.895 3.723 ( 0.292 -1.931 2.137) 2.895 3.763 ( -0.664 -3.650 -0.914) 3.821 3.763 ( -0.664 -3.650 0.914) 3.821 3.858 ( 1.773 0.457 -0.791) 1.994 3.858 ( 1.773 0.457 0.791) 1.994 3.909 ( 0.366 -0.115 -2.002) 2.038 3.909 ( 0.366 -0.115 2.002) 2.038 3.950 ( -1.728 -1.554 -0.451) 2.367 3.950 ( -1.728 -1.554 0.451) 2.367 4.003 ( -0.928 1.031 -1.141) 1.796 4.003 ( -0.928 1.031 1.141) 1.796 4.266 ( 8.494 0.912 -0.610) 8.564 4.266 ( 8.494 0.912 0.610) 8.564 4.298 ( 7.912 -2.040 -1.014) 8.233 4.298 ( 7.912 -2.040 1.014) 8.233 4.390 ( 0.121 -0.639 -0.292) 0.713 4.390 ( 0.121 -0.639 0.292) 0.713 4.481 ( 1.522 -0.566 -0.381) 1.668 4.481 ( 1.522 -0.566 0.381) 1.668 4.598 ( -4.411 0.162 -0.160) 4.417 4.598 ( -4.411 0.162 0.160) 4.417 4.704 ( -4.890 -0.435 -0.275) 4.917 4.704 ( -4.890 -0.435 0.275) 4.917 5.182 ( 3.118 3.487 -0.431) 4.697 5.182 ( 3.118 3.487 0.431) 4.697 5.298 ( -1.658 3.731 -0.207) 4.088 5.298 ( -1.658 3.731 0.207) 4.088 7.401 ( 4.112 0.019 -0.231) 4.118 7.401 ( 4.112 0.019 0.231) 4.118 7.461 ( 0.305 -0.259 -0.121) 0.418 7.461 ( 0.305 -0.259 0.121) 0.418 7.465 ( 1.250 -0.115 -0.314) 1.294 7.465 ( 1.250 -0.115 0.314) 1.294 7.492 ( 0.093 -0.259 -0.330) 0.429 7.492 ( 0.093 -0.259 0.330) 0.429 7.559 ( -1.910 0.042 -0.347) 1.942 7.559 ( -1.910 0.042 0.347) 1.942 7.609 ( -3.297 -0.460 -1.127) 3.514 7.609 ( -3.297 -0.460 1.127) 3.514 8.447 ( 0.739 -0.050 -0.478) 0.881 8.447 ( 0.739 -0.050 0.478) 0.881 8.499 ( -1.053 -1.462 -0.390) 1.843 8.499 ( -1.053 -1.462 0.390) 1.843 8.961 ( 2.450 0.796 -0.703) 2.670 8.961 ( 2.450 0.796 0.703) 2.670 9.098 ( -2.574 0.169 -0.338) 2.602 9.098 ( -2.574 0.169 0.338) 2.602 9.237 ( 1.230 -0.812 -1.195) 1.897 9.237 ( 1.230 -0.812 1.195) 1.897 9.302 ( -1.198 -0.547 -0.662) 1.474 9.302 ( -1.198 -0.547 0.662) 1.474 ======================= Grid point 74 (27/27) ======================= q-point: (-0.50 0.40 -0.50) 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 23 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.066 ( 0.000 7.845 -0.000) 7.845 1.066 ( 0.000 7.845 0.000) 7.845 1.142 ( 0.000 2.090 -0.000) 2.090 1.142 ( 0.000 2.090 0.000) 2.090 1.177 ( 0.000 -0.532 -0.000) 0.532 1.177 ( 0.000 -0.532 -0.000) 0.532 1.217 ( -0.000 -5.574 0.000) 5.574 1.217 ( 0.000 -5.574 0.000) 5.574 1.372 ( 0.000 7.791 -0.000) 7.791 1.372 ( 0.000 7.791 0.000) 7.791 1.375 ( -0.000 9.068 -0.000) 9.068 1.375 ( -0.000 9.068 0.000) 9.068 1.529 ( -0.000 -5.702 -0.000) 5.702 1.529 ( 0.000 -5.702 -0.000) 5.702 1.561 ( -0.000 -6.602 -0.000) 6.602 1.561 ( 0.000 -6.602 0.000) 6.602 1.651 ( 0.000 1.459 0.000) 1.459 1.651 ( 0.000 1.459 0.000) 1.459 1.693 ( -0.000 -2.056 0.000) 2.056 1.693 ( 0.000 -2.056 0.000) 2.056 1.724 ( 0.000 2.779 0.000) 2.779 1.724 ( -0.000 2.779 -0.000) 2.779 1.807 ( 0.000 -3.939 -0.000) 3.939 1.807 ( 0.000 -3.939 0.000) 3.939 1.862 ( -0.000 -0.181 0.000) 0.181 1.862 ( 0.000 -0.181 0.000) 0.181 1.870 ( 0.000 -0.978 -0.000) 0.978 1.870 ( 0.000 -0.978 0.000) 0.978 1.941 ( 0.000 2.910 0.000) 2.910 1.941 ( 0.000 2.910 0.000) 2.910 1.978 ( 0.000 -0.699 -0.000) 0.699 1.978 ( 0.000 -0.699 0.000) 0.699 2.045 ( 0.000 1.447 0.000) 1.447 2.045 ( 0.000 1.447 0.000) 1.447 2.095 ( 0.000 -3.037 -0.000) 3.037 2.095 ( 0.000 -3.037 0.000) 3.037 2.169 ( 0.000 5.557 -0.000) 5.557 2.169 ( 0.000 5.557 0.000) 5.557 2.178 ( -0.000 7.372 -0.000) 7.372 2.178 ( -0.000 7.372 0.000) 7.372 2.290 ( 0.000 0.777 -0.000) 0.777 2.290 ( 0.000 0.777 0.000) 0.777 2.306 ( -0.000 4.832 0.000) 4.832 2.306 ( 0.000 4.832 0.000) 4.832 2.356 ( 0.000 -1.680 0.000) 1.680 2.356 ( 0.000 -1.680 0.000) 1.680 2.380 ( 0.000 -1.471 -0.000) 1.471 2.380 ( 0.000 -1.471 0.000) 1.471 2.391 ( -0.000 0.469 -0.000) 0.469 2.391 ( 0.000 0.469 0.000) 0.469 2.432 ( 0.000 -2.656 -0.000) 2.656 2.432 ( 0.000 -2.656 0.000) 2.656 2.475 ( -0.000 1.762 -0.000) 1.762 2.475 ( 0.000 1.762 0.000) 1.762 2.484 ( 0.000 4.189 0.000) 4.189 2.484 ( -0.000 4.189 0.000) 4.189 2.494 ( 0.000 6.508 0.000) 6.508 2.494 ( -0.000 6.508 -0.000) 6.508 2.571 ( -0.000 2.186 0.000) 2.186 2.571 ( 0.000 2.186 0.000) 2.186 2.610 ( -0.000 1.574 -0.000) 1.574 2.610 ( 0.000 1.574 0.000) 1.574 2.615 ( 0.000 1.562 -0.000) 1.562 2.615 ( -0.000 1.562 0.000) 1.562 2.718 ( 0.000 0.517 0.000) 0.517 2.718 ( 0.000 0.517 -0.000) 0.517 2.732 ( 0.000 -1.160 0.000) 1.160 2.732 ( 0.000 -1.160 0.000) 1.160 2.790 ( -0.000 1.886 -0.000) 1.886 2.790 ( 0.000 1.886 0.000) 1.886 2.811 ( 0.000 0.765 -0.000) 0.765 2.811 ( 0.000 0.765 0.000) 0.765 2.827 ( 0.000 1.760 -0.000) 1.760 2.827 ( -0.000 1.760 0.000) 1.760 2.866 ( 0.000 0.920 0.000) 0.920 2.866 ( 0.000 0.920 0.000) 0.920 2.891 ( -0.000 3.393 -0.000) 3.393 2.891 ( -0.000 3.393 0.000) 3.393 2.920 ( 0.000 2.381 0.000) 2.381 2.920 ( 0.000 2.381 0.000) 2.381 2.995 ( -0.000 0.682 -0.000) 0.682 2.995 ( 0.000 0.682 0.000) 0.682 3.044 ( 0.000 -5.525 -0.000) 5.525 3.044 ( 0.000 -5.525 0.000) 5.525 3.099 ( -0.000 -1.245 -0.000) 1.245 3.099 ( 0.000 -1.245 0.000) 1.245 3.144 ( 0.000 -0.321 0.000) 0.321 3.144 ( 0.000 -0.321 0.000) 0.321 3.234 ( -0.000 -4.910 0.000) 4.910 3.234 ( 0.000 -4.910 0.000) 4.910 3.247 ( -0.000 -10.898 -0.000) 10.898 3.247 ( 0.000 -10.898 -0.000) 10.898 3.378 ( 0.000 -1.601 -0.000) 1.601 3.378 ( 0.000 -1.601 0.000) 1.601 3.379 ( -0.000 -1.765 -0.000) 1.765 3.379 ( 0.000 -1.765 0.000) 1.765 3.464 ( 0.000 0.052 -0.000) 0.052 3.464 ( 0.000 0.052 0.000) 0.052 3.499 ( 0.000 -3.181 -0.000) 3.181 3.499 ( 0.000 -3.181 0.000) 3.181 3.589 ( 0.000 1.002 0.000) 1.002 3.589 ( 0.000 1.002 0.000) 1.002 3.655 ( 0.000 -5.204 0.000) 5.204 3.655 ( 0.000 -5.204 0.000) 5.204 3.732 ( 0.000 -1.415 -0.000) 1.415 3.732 ( 0.000 -1.415 0.000) 1.415 3.750 ( 0.000 -2.739 -0.000) 2.739 3.750 ( 0.000 -2.739 0.000) 2.739 3.885 ( -0.000 0.950 0.000) 0.950 3.885 ( 0.000 0.950 0.000) 0.950 3.898 ( -0.000 -0.739 -0.000) 0.739 3.898 ( 0.000 -0.739 0.000) 0.739 3.960 ( -0.000 -0.710 -0.000) 0.710 3.960 ( 0.000 -0.710 0.000) 0.710 3.969 ( -0.000 -0.946 0.000) 0.946 3.969 ( 0.000 -0.946 0.000) 0.946 4.378 ( 0.000 0.075 0.000) 0.075 4.378 ( 0.000 0.075 -0.000) 0.075 4.388 ( -0.000 -0.850 0.000) 0.850 4.388 ( -0.000 -0.850 0.000) 0.850 4.459 ( 0.000 0.665 0.000) 0.665 4.459 ( 0.000 0.665 -0.000) 0.665 4.464 ( -0.000 0.260 0.000) 0.260 4.464 ( -0.000 0.260 0.000) 0.260 4.570 ( 0.000 -0.409 0.000) 0.409 4.570 ( 0.000 -0.409 -0.000) 0.409 4.583 ( -0.000 -1.586 0.000) 1.586 4.583 ( -0.000 -1.586 0.000) 1.586 5.248 ( 0.000 3.754 -0.000) 3.754 5.248 ( 0.000 3.754 0.000) 3.754 5.250 ( -0.000 3.458 0.000) 3.458 5.250 ( -0.000 3.458 -0.000) 3.458 7.463 ( -0.000 -0.056 0.000) 0.056 7.463 ( 0.000 -0.056 0.000) 0.056 7.465 ( 0.000 -0.282 0.000) 0.282 7.465 ( 0.000 -0.282 -0.000) 0.282 7.509 ( -0.000 0.531 -0.000) 0.531 7.509 ( 0.000 0.531 0.000) 0.531 7.514 ( -0.000 -0.007 0.000) 0.007 7.514 ( 0.000 -0.007 0.000) 0.007 7.515 ( -0.000 0.054 0.000) 0.054 7.515 ( 0.000 0.054 0.000) 0.054 7.530 ( -0.000 -1.367 0.000) 1.367 7.530 ( 0.000 -1.367 -0.000) 1.367 8.464 ( -0.000 0.026 0.000) 0.026 8.464 ( 0.000 0.026 0.000) 0.026 8.477 ( 0.000 -1.299 0.000) 1.299 8.477 ( 0.000 -1.299 0.000) 1.299 9.029 ( -3.678 0.477 -0.428) 3.734 9.029 ( -3.678 0.477 0.428) 3.733 9.029 ( 3.678 0.478 -0.428) 3.733 9.029 ( 3.678 0.478 0.428) 3.734 9.269 ( -0.000 -0.604 -0.000) 0.604 9.269 ( 0.000 -0.604 -0.000) 0.604 9.270 ( -0.000 -0.690 0.000) 0.690 9.270 ( 0.000 -0.690 0.000) 0.690 =================== 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 3/12480 10.0 147.076 155.187 151.819 0.000 0.000 -0.000 3/12480 20.0 20.266 25.190 21.967 0.000 0.000 0.000 3/12480 30.0 8.301 10.799 8.744 0.000 0.000 0.000 3/12480 40.0 5.066 6.761 5.171 0.000 0.000 0.000 3/12480 50.0 3.686 4.987 3.657 0.000 0.000 0.000 3/12480 60.0 2.934 3.996 2.841 0.000 0.000 0.000 3/12480 70.0 2.459 3.357 2.333 0.000 0.000 0.000 3/12480 80.0 2.127 2.906 1.985 0.000 0.000 0.000 3/12480 90.0 1.881 2.568 1.731 0.000 0.000 0.000 3/12480 100.0 1.689 2.304 1.537 0.000 0.000 0.000 3/12480 110.0 1.534 2.091 1.384 0.000 0.000 0.000 3/12480 120.0 1.407 1.915 1.260 0.000 0.000 0.000 3/12480 130.0 1.300 1.767 1.157 0.000 0.000 0.000 3/12480 140.0 1.208 1.640 1.069 0.000 0.000 0.000 3/12480 150.0 1.129 1.531 0.995 0.000 0.000 0.000 3/12480 160.0 1.060 1.436 0.930 0.000 0.000 0.000 3/12480 170.0 0.998 1.352 0.874 0.000 0.000 0.000 3/12480 180.0 0.944 1.277 0.824 0.000 0.000 0.000 3/12480 190.0 0.895 1.210 0.779 0.000 0.000 0.000 3/12480 200.0 0.851 1.150 0.739 0.000 0.000 0.000 3/12480 210.0 0.811 1.095 0.703 0.000 0.000 0.000 3/12480 220.0 0.775 1.046 0.671 0.000 0.000 0.000 3/12480 230.0 0.742 1.001 0.641 0.000 0.000 0.000 3/12480 240.0 0.711 0.959 0.614 0.000 0.000 0.000 3/12480 250.0 0.683 0.921 0.589 0.000 0.000 0.000 3/12480 260.0 0.658 0.886 0.566 0.000 0.000 0.000 3/12480 270.0 0.633 0.853 0.545 0.000 0.000 0.000 3/12480 280.0 0.611 0.823 0.525 0.000 0.000 0.000 3/12480 290.0 0.590 0.795 0.507 0.000 0.000 0.000 3/12480 300.0 0.571 0.768 0.490 0.000 0.000 0.000 3/12480 310.0 0.553 0.744 0.474 0.000 0.000 0.000 3/12480 320.0 0.536 0.720 0.459 0.000 0.000 0.000 3/12480 330.0 0.520 0.699 0.445 0.000 0.000 0.000 3/12480 340.0 0.504 0.678 0.432 0.000 0.000 0.000 3/12480 350.0 0.490 0.659 0.420 0.000 0.000 0.000 3/12480 360.0 0.477 0.641 0.408 0.000 0.000 0.000 3/12480 370.0 0.464 0.623 0.397 0.000 0.000 0.000 3/12480 380.0 0.452 0.607 0.386 0.000 0.000 0.000 3/12480 390.0 0.440 0.592 0.376 0.000 0.000 0.000 3/12480 400.0 0.429 0.577 0.367 0.000 0.000 0.000 3/12480 410.0 0.419 0.563 0.358 0.000 0.000 0.000 3/12480 420.0 0.409 0.550 0.349 0.000 0.000 0.000 3/12480 430.0 0.400 0.537 0.341 0.000 0.000 0.000 3/12480 440.0 0.391 0.525 0.333 0.000 0.000 0.000 3/12480 450.0 0.382 0.513 0.326 0.000 0.000 0.000 3/12480 460.0 0.374 0.502 0.319 0.000 0.000 0.000 3/12480 470.0 0.366 0.491 0.312 0.000 0.000 0.000 3/12480 480.0 0.358 0.481 0.306 0.000 0.000 0.000 3/12480 490.0 0.351 0.471 0.299 0.000 0.000 0.000 3/12480 500.0 0.344 0.462 0.293 0.000 0.000 0.000 3/12480 510.0 0.337 0.453 0.288 0.000 0.000 0.000 3/12480 520.0 0.331 0.444 0.282 0.000 0.000 0.000 3/12480 530.0 0.325 0.436 0.277 0.000 0.000 0.000 3/12480 540.0 0.319 0.428 0.272 0.000 0.000 0.000 3/12480 550.0 0.313 0.420 0.267 0.000 0.000 0.000 3/12480 560.0 0.307 0.413 0.262 0.000 0.000 0.000 3/12480 570.0 0.302 0.405 0.257 0.000 0.000 0.000 3/12480 580.0 0.297 0.398 0.253 0.000 0.000 0.000 3/12480 590.0 0.292 0.392 0.248 0.000 0.000 0.000 3/12480 600.0 0.287 0.385 0.244 0.000 0.000 0.000 3/12480 610.0 0.282 0.379 0.240 0.000 0.000 0.000 3/12480 620.0 0.278 0.373 0.236 0.000 0.000 0.000 3/12480 630.0 0.273 0.367 0.233 0.000 0.000 0.000 3/12480 640.0 0.269 0.361 0.229 0.000 0.000 0.000 3/12480 650.0 0.265 0.356 0.226 0.000 0.000 0.000 3/12480 660.0 0.261 0.350 0.222 0.000 0.000 0.000 3/12480 670.0 0.257 0.345 0.219 0.000 0.000 0.000 3/12480 680.0 0.253 0.340 0.216 0.000 0.000 0.000 3/12480 690.0 0.250 0.335 0.212 0.000 0.000 0.000 3/12480 700.0 0.246 0.330 0.209 0.000 0.000 0.000 3/12480 710.0 0.243 0.326 0.206 0.000 0.000 0.000 3/12480 720.0 0.239 0.321 0.204 0.000 0.000 0.000 3/12480 730.0 0.236 0.317 0.201 0.000 0.000 0.000 3/12480 740.0 0.233 0.312 0.198 0.000 0.000 0.000 3/12480 750.0 0.230 0.308 0.195 0.000 0.000 0.000 3/12480 760.0 0.227 0.304 0.193 0.000 0.000 0.000 3/12480 770.0 0.224 0.300 0.190 0.000 0.000 0.000 3/12480 780.0 0.221 0.296 0.188 0.000 0.000 0.000 3/12480 790.0 0.218 0.293 0.186 0.000 0.000 0.000 3/12480 800.0 0.216 0.289 0.183 0.000 0.000 0.000 3/12480 810.0 0.213 0.286 0.181 0.000 0.000 0.000 3/12480 820.0 0.210 0.282 0.179 0.000 0.000 0.000 3/12480 830.0 0.208 0.279 0.177 0.000 0.000 0.000 3/12480 840.0 0.205 0.275 0.174 0.000 0.000 0.000 3/12480 850.0 0.203 0.272 0.172 0.000 0.000 0.000 3/12480 860.0 0.201 0.269 0.170 0.000 0.000 0.000 3/12480 870.0 0.198 0.266 0.168 0.000 0.000 0.000 3/12480 880.0 0.196 0.263 0.167 0.000 0.000 0.000 3/12480 890.0 0.194 0.260 0.165 0.000 0.000 0.000 3/12480 900.0 0.192 0.257 0.163 0.000 0.000 0.000 3/12480 910.0 0.190 0.254 0.161 0.000 0.000 0.000 3/12480 920.0 0.187 0.251 0.159 0.000 0.000 0.000 3/12480 930.0 0.185 0.249 0.158 0.000 0.000 0.000 3/12480 940.0 0.184 0.246 0.156 0.000 0.000 0.000 3/12480 950.0 0.182 0.244 0.154 0.000 0.000 0.000 3/12480 960.0 0.180 0.241 0.153 0.000 0.000 0.000 3/12480 970.0 0.178 0.238 0.151 0.000 0.000 0.000 3/12480 980.0 0.176 0.236 0.150 0.000 0.000 0.000 3/12480 990.0 0.174 0.234 0.148 0.000 0.000 0.000 3/12480 1000.0 0.173 0.231 0.147 0.000 0.000 0.000 3/12480 Thermal conductivity related properties were written into "kappa-m454.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:15:58]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|