----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 02:35:49]------------------------- Compiled with OpenMP support (max 32 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 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.455847759999999 0.000000000000000 0.000000000000000 b 0.000000000000000 6.449622500000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.279321300000000 Atomic positions (fractional): *1 O 0.95493342584941 0.75000000000000 0.82498203906973 15.999 2 O 0.54506657415059 0.25000000000000 0.32498203906973 15.999 3 O 0.04506657415059 0.25000000000000 0.17501796093027 15.999 4 O 0.45493342584941 0.75000000000000 0.67501796093027 15.999 *5 O 0.82607717089301 0.04211857544901 0.20737106939391 15.999 6 O 0.67392282910699 0.95788142455099 0.70737106939391 15.999 7 O 0.17392282910699 0.54211857544901 0.79262893060609 15.999 8 O 0.32607717089301 0.45788142455099 0.29262893060609 15.999 9 O 0.17392282910699 0.95788142455099 0.79262893060609 15.999 10 O 0.32607717089301 0.04211857544901 0.29262893060609 15.999 11 O 0.82607717089301 0.45788142455099 0.20737106939391 15.999 12 O 0.67392282910699 0.54211857544901 0.70737106939391 15.999 *13 O 0.61063095150833 0.75000000000000 0.22650692957519 15.999 14 O 0.88936904849167 0.25000000000000 0.72650692957520 15.999 15 O 0.38936904849167 0.25000000000000 0.77349307042480 15.999 16 O 0.11063095150833 0.75000000000000 0.27349307042480 15.999 *17 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 18 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 19 Na 0.00000000000000 0.50000000000000 0.50000000000000 22.990 20 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 *21 Ge 0.09718701576402 0.75000000000000 0.94613330730819 72.640 22 Ge 0.40281298423598 0.25000000000000 0.44613330730819 72.640 23 Ge 0.90281298423598 0.25000000000000 0.05386669269181 72.640 24 Ge 0.59718701576402 0.75000000000000 0.55386669269181 72.640 *25 Tb 0.77763128962918 0.75000000000000 0.99390372081914 158.925 26 Tb 0.72236871037082 0.25000000000000 0.49390372081914 158.925 27 Tb 0.22236871037082 0.25000000000000 0.00609627918086 158.925 28 Tb 0.27763128962918 0.75000000000000 0.50609627918086 158.925 -------------------------------- unit cell --------------------------------- Lattice vectors: a 11.455847759999999 0.000000000000000 0.000000000000000 b 0.000000000000000 6.449622500000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.279321300000000 Atomic positions (fractional): *1 O 0.95493342584941 0.75000000000000 0.82498203906973 15.999 > 1 2 O 0.54506657415059 0.25000000000000 0.32498203906973 15.999 > 2 3 O 0.04506657415059 0.25000000000000 0.17501796093027 15.999 > 3 4 O 0.45493342584941 0.75000000000000 0.67501796093027 15.999 > 4 *5 O 0.82607717089301 0.04211857544901 0.20737106939391 15.999 > 5 6 O 0.67392282910699 0.95788142455099 0.70737106939391 15.999 > 6 7 O 0.17392282910699 0.54211857544901 0.79262893060609 15.999 > 7 8 O 0.32607717089301 0.45788142455099 0.29262893060609 15.999 > 8 9 O 0.17392282910699 0.95788142455099 0.79262893060609 15.999 > 9 10 O 0.32607717089301 0.04211857544901 0.29262893060609 15.999 > 10 11 O 0.82607717089301 0.45788142455099 0.20737106939391 15.999 > 11 12 O 0.67392282910699 0.54211857544901 0.70737106939391 15.999 > 12 *13 O 0.61063095150833 0.75000000000000 0.22650692957519 15.999 > 13 14 O 0.88936904849167 0.25000000000000 0.72650692957520 15.999 > 14 15 O 0.38936904849167 0.25000000000000 0.77349307042480 15.999 > 15 16 O 0.11063095150833 0.75000000000000 0.27349307042480 15.999 > 16 *17 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 17 18 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 18 19 Na 0.00000000000000 0.50000000000000 0.50000000000000 22.990 > 19 20 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 20 *21 Ge 0.09718701576402 0.75000000000000 0.94613330730819 72.640 > 21 22 Ge 0.40281298423598 0.25000000000000 0.44613330730819 72.640 > 22 23 Ge 0.90281298423598 0.25000000000000 0.05386669269181 72.640 > 23 24 Ge 0.59718701576402 0.75000000000000 0.55386669269181 72.640 > 24 *25 Tb 0.77763128962918 0.75000000000000 0.99390372081914 158.925 > 25 26 Tb 0.72236871037082 0.25000000000000 0.49390372081914 158.925 > 26 27 Tb 0.22236871037082 0.25000000000000 0.00609627918086 158.925 > 27 28 Tb 0.27763128962918 0.75000000000000 0.50609627918086 158.925 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.455847759999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.899245000000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.558642600000001 Atomic positions (fractional): *1 O 0.95493342584941 0.37500000000000 0.41249101953486 15.999 > 1 2 O 0.95493342584941 0.87500000000000 0.41249101953486 15.999 > 1 3 O 0.95493342584941 0.37500000000000 0.91249101953486 15.999 > 1 4 O 0.95493342584941 0.87500000000000 0.91249101953486 15.999 > 1 5 O 0.54506657415059 0.12500000000000 0.16249101953486 15.999 > 2 6 O 0.54506657415059 0.62500000000000 0.16249101953486 15.999 > 2 7 O 0.54506657415059 0.12500000000000 0.66249101953486 15.999 > 2 8 O 0.54506657415059 0.62500000000000 0.66249101953486 15.999 > 2 9 O 0.04506657415059 0.12500000000000 0.08750898046514 15.999 > 3 10 O 0.04506657415059 0.62500000000000 0.08750898046514 15.999 > 3 11 O 0.04506657415059 0.12500000000000 0.58750898046514 15.999 > 3 12 O 0.04506657415059 0.62500000000000 0.58750898046514 15.999 > 3 13 O 0.45493342584941 0.37500000000000 0.33750898046514 15.999 > 4 14 O 0.45493342584941 0.87500000000000 0.33750898046514 15.999 > 4 15 O 0.45493342584941 0.37500000000000 0.83750898046514 15.999 > 4 16 O 0.45493342584941 0.87500000000000 0.83750898046514 15.999 > 4 *17 O 0.82607717089301 0.02105928772450 0.10368553469696 15.999 > 5 18 O 0.82607717089301 0.52105928772450 0.10368553469696 15.999 > 5 19 O 0.82607717089301 0.02105928772450 0.60368553469695 15.999 > 5 20 O 0.82607717089301 0.52105928772450 0.60368553469695 15.999 > 5 21 O 0.67392282910699 0.47894071227550 0.35368553469696 15.999 > 6 22 O 0.67392282910699 0.97894071227550 0.35368553469696 15.999 > 6 23 O 0.67392282910699 0.47894071227550 0.85368553469695 15.999 > 6 24 O 0.67392282910699 0.97894071227550 0.85368553469695 15.999 > 6 25 O 0.17392282910699 0.27105928772450 0.39631446530304 15.999 > 7 26 O 0.17392282910699 0.77105928772450 0.39631446530304 15.999 > 7 27 O 0.17392282910699 0.27105928772450 0.89631446530305 15.999 > 7 28 O 0.17392282910699 0.77105928772450 0.89631446530305 15.999 > 7 29 O 0.32607717089301 0.22894071227550 0.14631446530305 15.999 > 8 30 O 0.32607717089301 0.72894071227550 0.14631446530305 15.999 > 8 31 O 0.32607717089301 0.22894071227550 0.64631446530305 15.999 > 8 32 O 0.32607717089301 0.72894071227550 0.64631446530305 15.999 > 8 33 O 0.17392282910699 0.47894071227550 0.39631446530304 15.999 > 9 34 O 0.17392282910699 0.97894071227550 0.39631446530304 15.999 > 9 35 O 0.17392282910699 0.47894071227550 0.89631446530305 15.999 > 9 36 O 0.17392282910699 0.97894071227550 0.89631446530305 15.999 > 9 37 O 0.32607717089301 0.02105928772450 0.14631446530305 15.999 > 10 38 O 0.32607717089301 0.52105928772450 0.14631446530305 15.999 > 10 39 O 0.32607717089301 0.02105928772450 0.64631446530305 15.999 > 10 40 O 0.32607717089301 0.52105928772450 0.64631446530305 15.999 > 10 41 O 0.82607717089301 0.22894071227550 0.10368553469696 15.999 > 11 42 O 0.82607717089301 0.72894071227550 0.10368553469696 15.999 > 11 43 O 0.82607717089301 0.22894071227550 0.60368553469695 15.999 > 11 44 O 0.82607717089301 0.72894071227550 0.60368553469695 15.999 > 11 45 O 0.67392282910699 0.27105928772450 0.35368553469696 15.999 > 12 46 O 0.67392282910699 0.77105928772450 0.35368553469696 15.999 > 12 47 O 0.67392282910699 0.27105928772450 0.85368553469695 15.999 > 12 48 O 0.67392282910699 0.77105928772450 0.85368553469695 15.999 > 12 *49 O 0.61063095150833 0.37500000000000 0.11325346478760 15.999 > 13 50 O 0.61063095150833 0.87500000000000 0.11325346478760 15.999 > 13 51 O 0.61063095150833 0.37500000000000 0.61325346478760 15.999 > 13 52 O 0.61063095150833 0.87500000000000 0.61325346478760 15.999 > 13 53 O 0.88936904849167 0.12500000000000 0.36325346478760 15.999 > 14 54 O 0.88936904849167 0.62500000000000 0.36325346478760 15.999 > 14 55 O 0.88936904849167 0.12500000000000 0.86325346478760 15.999 > 14 56 O 0.88936904849167 0.62500000000000 0.86325346478760 15.999 > 14 57 O 0.38936904849167 0.12500000000000 0.38674653521240 15.999 > 15 58 O 0.38936904849167 0.62500000000000 0.38674653521240 15.999 > 15 59 O 0.38936904849167 0.12500000000000 0.88674653521240 15.999 > 15 60 O 0.38936904849167 0.62500000000000 0.88674653521240 15.999 > 15 61 O 0.11063095150833 0.37500000000000 0.13674653521240 15.999 > 16 62 O 0.11063095150833 0.87500000000000 0.13674653521240 15.999 > 16 63 O 0.11063095150833 0.37500000000000 0.63674653521240 15.999 > 16 64 O 0.11063095150833 0.87500000000000 0.63674653521240 15.999 > 16 *65 Na 0.00000000000000 0.00000000000000 0.25000000000000 22.990 > 17 66 Na 0.00000000000000 0.50000000000000 0.25000000000000 22.990 > 17 67 Na 0.00000000000000 0.00000000000000 0.75000000000000 22.990 > 17 68 Na 0.00000000000000 0.50000000000000 0.75000000000000 22.990 > 17 69 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 18 70 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 18 71 Na 0.50000000000000 0.00000000000000 0.50000000000000 22.990 > 18 72 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 18 73 Na 0.00000000000000 0.25000000000000 0.25000000000000 22.990 > 19 74 Na 0.00000000000000 0.75000000000000 0.25000000000000 22.990 > 19 75 Na 0.00000000000000 0.25000000000000 0.75000000000000 22.990 > 19 76 Na 0.00000000000000 0.75000000000000 0.75000000000000 22.990 > 19 77 Na 0.50000000000000 0.25000000000000 0.00000000000000 22.990 > 20 78 Na 0.50000000000000 0.75000000000000 0.00000000000000 22.990 > 20 79 Na 0.50000000000000 0.25000000000000 0.50000000000000 22.990 > 20 80 Na 0.50000000000000 0.75000000000000 0.50000000000000 22.990 > 20 *81 Ge 0.09718701576402 0.37500000000000 0.47306665365410 72.640 > 21 82 Ge 0.09718701576402 0.87500000000000 0.47306665365410 72.640 > 21 83 Ge 0.09718701576402 0.37500000000000 0.97306665365410 72.640 > 21 84 Ge 0.09718701576402 0.87500000000000 0.97306665365410 72.640 > 21 85 Ge 0.40281298423598 0.12500000000000 0.22306665365410 72.640 > 22 86 Ge 0.40281298423598 0.62500000000000 0.22306665365410 72.640 > 22 87 Ge 0.40281298423598 0.12500000000000 0.72306665365410 72.640 > 22 88 Ge 0.40281298423598 0.62500000000000 0.72306665365410 72.640 > 22 89 Ge 0.90281298423598 0.12500000000000 0.02693334634590 72.640 > 23 90 Ge 0.90281298423598 0.62500000000000 0.02693334634590 72.640 > 23 91 Ge 0.90281298423598 0.12500000000000 0.52693334634590 72.640 > 23 92 Ge 0.90281298423598 0.62500000000000 0.52693334634590 72.640 > 23 93 Ge 0.59718701576402 0.37500000000000 0.27693334634590 72.640 > 24 94 Ge 0.59718701576402 0.87500000000000 0.27693334634590 72.640 > 24 95 Ge 0.59718701576402 0.37500000000000 0.77693334634590 72.640 > 24 96 Ge 0.59718701576402 0.87500000000000 0.77693334634590 72.640 > 24 *97 Tb 0.77763128962918 0.37500000000000 0.49695186040957 158.925 > 25 98 Tb 0.77763128962918 0.87500000000000 0.49695186040957 158.925 > 25 99 Tb 0.77763128962918 0.37500000000000 0.99695186040957 158.925 > 25 100 Tb 0.77763128962918 0.87500000000000 0.99695186040957 158.925 > 25 101 Tb 0.72236871037082 0.12500000000000 0.24695186040957 158.925 > 26 102 Tb 0.72236871037082 0.62500000000000 0.24695186040957 158.925 > 26 103 Tb 0.72236871037082 0.12500000000000 0.74695186040957 158.925 > 26 104 Tb 0.72236871037082 0.62500000000000 0.74695186040957 158.925 > 26 105 Tb 0.22236871037082 0.12500000000000 0.00304813959043 158.925 > 27 106 Tb 0.22236871037082 0.62500000000000 0.00304813959043 158.925 > 27 107 Tb 0.22236871037082 0.12500000000000 0.50304813959043 158.925 > 27 108 Tb 0.22236871037082 0.62500000000000 0.50304813959043 158.925 > 27 109 Tb 0.27763128962918 0.37500000000000 0.25304813959043 158.925 > 28 110 Tb 0.27763128962918 0.87500000000000 0.25304813959043 158.925 > 28 111 Tb 0.27763128962918 0.37500000000000 0.75304813959043 158.925 > 28 112 Tb 0.27763128962918 0.87500000000000 0.75304813959043 158.925 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.4251979 0.0000000 0.0000000 0.0000000 3.2927549 0.0000000 0.0000000 0.0000000 3.2286452 -------------------------- Born effective charges -------------------------- 1 O -3.1661133 0.0000000 0.0732351 0.0000000 -1.3709519 0.0000000 0.1523977 0.0000000 -1.3643325 2 O -3.1661133 0.0000000 -0.0732351 0.0000000 -1.3709519 0.0000000 -0.1523977 0.0000000 -1.3643325 3 O -3.1661133 0.0000000 0.0732351 0.0000000 -1.3709519 0.0000000 0.1523977 0.0000000 -1.3643325 4 O -3.1661133 0.0000000 -0.0732351 0.0000000 -1.3709519 0.0000000 -0.1523977 0.0000000 -1.3643325 5 O -1.6899022 -0.2732034 0.3322574 -0.3402466 -2.6186697 -0.4092737 0.4095627 -0.3259928 -1.8507074 6 O -1.6899022 -0.2732034 -0.3322574 -0.3402466 -2.6186697 0.4092737 -0.4095627 0.3259928 -1.8507074 7 O -1.6899022 0.2732034 0.3322574 0.3402466 -2.6186697 0.4092737 0.4095627 0.3259928 -1.8507074 8 O -1.6899022 0.2732034 -0.3322574 0.3402466 -2.6186697 -0.4092737 -0.4095627 -0.3259928 -1.8507074 9 O -1.6899022 -0.2732034 0.3322574 -0.3402466 -2.6186697 -0.4092737 0.4095627 -0.3259928 -1.8507074 10 O -1.6899022 -0.2732034 -0.3322574 -0.3402466 -2.6186697 0.4092737 -0.4095627 0.3259928 -1.8507074 11 O -1.6899022 0.2732034 0.3322574 0.3402466 -2.6186697 0.4092737 0.4095627 0.3259928 -1.8507074 12 O -1.6899022 0.2732034 -0.3322574 0.3402466 -2.6186697 -0.4092737 -0.4095627 -0.3259928 -1.8507074 13 O -1.9016969 0.0000000 0.5431670 0.0000000 -1.3149469 0.0000000 0.6237247 0.0000000 -2.4273514 14 O -1.9016969 0.0000000 -0.5431670 0.0000000 -1.3149469 0.0000000 -0.6237247 0.0000000 -2.4273514 15 O -1.9016969 0.0000000 0.5431670 0.0000000 -1.3149469 0.0000000 0.6237247 0.0000000 -2.4273514 16 O -1.9016969 0.0000000 -0.5431670 0.0000000 -1.3149469 0.0000000 -0.6237247 0.0000000 -2.4273514 17 Na 1.0495519 -0.1624068 -0.0006159 -0.1097000 0.9848094 -0.0642333 -0.0122709 -0.0341225 1.2006679 18 Na 1.0495519 -0.1624068 0.0006159 -0.1097000 0.9848094 0.0642333 0.0122709 0.0341225 1.2006679 19 Na 1.0495519 0.1624068 -0.0006159 0.1097000 0.9848094 0.0642333 -0.0122709 0.0341225 1.2006679 20 Na 1.0495519 0.1624068 0.0006159 0.1097000 0.9848094 -0.0642333 0.0122709 -0.0341225 1.2006679 21 Ge 3.3144104 0.0000000 0.1850850 0.0000000 2.9462724 0.0000000 -0.1454467 0.0000000 2.9414787 22 Ge 3.3144104 0.0000000 -0.1850850 0.0000000 2.9462724 0.0000000 0.1454467 0.0000000 2.9414787 23 Ge 3.3144104 0.0000000 0.1850850 0.0000000 2.9462724 0.0000000 -0.1454467 0.0000000 2.9414787 24 Ge 3.3144104 0.0000000 -0.1850850 0.0000000 2.9462724 0.0000000 0.1454467 0.0000000 2.9414787 25 Tb 4.0836523 0.0000000 -0.1340075 0.0000000 3.9921565 0.0000000 -0.0950375 0.0000000 3.3509520 26 Tb 4.0836523 0.0000000 0.1340075 0.0000000 3.9921565 0.0000000 0.0950375 0.0000000 3.3509520 27 Tb 4.0836523 0.0000000 -0.1340075 0.0000000 3.9921565 0.0000000 -0.0950375 0.0000000 3.3509520 28 Tb 4.0836523 0.0000000 0.1340075 0.0000000 3.9921565 0.0000000 0.0950375 0.0000000 3.3509520 ---------------------------------------------------------------------------- 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: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1910 Number of blocks in projector: 1910 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: 458 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 330 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 330 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 264 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 264 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 264 Use standard eigh solver. Tree of FC basis block matrices: - (1910, 1872), data: False |-- (264, 258), data: True |-- (264, 258), data: True |-- (264, 258), data: True |-- (330, 326), data: True |-- (330, 326), data: True |-- (458, 446), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 480 - Time: 0.479 Solver_block: 200 / 480 - Time: 0.457 Solver_block: 300 / 480 - Time: 0.433 Solver_block: 400 / 480 - Time: 0.433 Solver_block: 480 / 480 - Time: 0.386 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.227 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1910 Number of blocks in projector: 1910 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: 458 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 330 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 330 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 264 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 264 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 264 Use standard eigh solver. Tree of FC basis block matrices: - (1910, 1872), data: False |-- (264, 258), data: True |-- (264, 258), data: True |-- (264, 258), data: True |-- (330, 326), data: True |-- (330, 326), data: True |-- (458, 446), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 02:36:14]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 02:36:15]------------------------- Compiled with OpenMP support (max 32 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 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.455847759999999 0.000000000000000 0.000000000000000 b 0.000000000000000 6.449622500000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.279321300000000 Atomic positions (fractional): 1 O 0.95493342584941 0.75000000000000 0.82498203906973 15.999 2 O 0.54506657415059 0.25000000000000 0.32498203906973 15.999 3 O 0.04506657415059 0.25000000000000 0.17501796093027 15.999 4 O 0.45493342584941 0.75000000000000 0.67501796093027 15.999 5 O 0.82607717089301 0.04211857544901 0.20737106939391 15.999 6 O 0.67392282910699 0.95788142455099 0.70737106939391 15.999 7 O 0.17392282910699 0.54211857544901 0.79262893060609 15.999 8 O 0.32607717089301 0.45788142455099 0.29262893060609 15.999 9 O 0.17392282910699 0.95788142455099 0.79262893060609 15.999 10 O 0.32607717089301 0.04211857544901 0.29262893060609 15.999 11 O 0.82607717089301 0.45788142455099 0.20737106939391 15.999 12 O 0.67392282910699 0.54211857544901 0.70737106939391 15.999 13 O 0.61063095150833 0.75000000000000 0.22650692957519 15.999 14 O 0.88936904849167 0.25000000000000 0.72650692957520 15.999 15 O 0.38936904849167 0.25000000000000 0.77349307042480 15.999 16 O 0.11063095150833 0.75000000000000 0.27349307042480 15.999 17 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 18 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 19 Na 0.00000000000000 0.50000000000000 0.50000000000000 22.990 20 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 21 Ge 0.09718701576402 0.75000000000000 0.94613330730819 72.640 22 Ge 0.40281298423598 0.25000000000000 0.44613330730819 72.640 23 Ge 0.90281298423598 0.25000000000000 0.05386669269181 72.640 24 Ge 0.59718701576402 0.75000000000000 0.55386669269181 72.640 25 Tb 0.77763128962918 0.75000000000000 0.99390372081914 158.925 26 Tb 0.72236871037082 0.25000000000000 0.49390372081914 158.925 27 Tb 0.22236871037082 0.25000000000000 0.00609627918086 158.925 28 Tb 0.27763128962918 0.75000000000000 0.50609627918086 158.925 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.455847759999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.899245000000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.558642600000001 Atomic positions (fractional): 1 O 0.95493342584941 0.37500000000000 0.41249101953486 15.999 > 1 2 O 0.95493342584941 0.87500000000000 0.41249101953486 15.999 > 1 3 O 0.95493342584941 0.37500000000000 0.91249101953486 15.999 > 1 4 O 0.95493342584941 0.87500000000000 0.91249101953486 15.999 > 1 5 O 0.54506657415059 0.12500000000000 0.16249101953486 15.999 > 5 6 O 0.54506657415059 0.62500000000000 0.16249101953486 15.999 > 5 7 O 0.54506657415059 0.12500000000000 0.66249101953486 15.999 > 5 8 O 0.54506657415059 0.62500000000000 0.66249101953486 15.999 > 5 9 O 0.04506657415059 0.12500000000000 0.08750898046514 15.999 > 9 10 O 0.04506657415059 0.62500000000000 0.08750898046514 15.999 > 9 11 O 0.04506657415059 0.12500000000000 0.58750898046514 15.999 > 9 12 O 0.04506657415059 0.62500000000000 0.58750898046514 15.999 > 9 13 O 0.45493342584941 0.37500000000000 0.33750898046514 15.999 > 13 14 O 0.45493342584941 0.87500000000000 0.33750898046514 15.999 > 13 15 O 0.45493342584941 0.37500000000000 0.83750898046514 15.999 > 13 16 O 0.45493342584941 0.87500000000000 0.83750898046514 15.999 > 13 17 O 0.82607717089301 0.02105928772450 0.10368553469696 15.999 > 17 18 O 0.82607717089301 0.52105928772450 0.10368553469696 15.999 > 17 19 O 0.82607717089301 0.02105928772450 0.60368553469695 15.999 > 17 20 O 0.82607717089301 0.52105928772450 0.60368553469695 15.999 > 17 21 O 0.67392282910699 0.47894071227550 0.35368553469696 15.999 > 21 22 O 0.67392282910699 0.97894071227550 0.35368553469696 15.999 > 21 23 O 0.67392282910699 0.47894071227550 0.85368553469695 15.999 > 21 24 O 0.67392282910699 0.97894071227550 0.85368553469695 15.999 > 21 25 O 0.17392282910699 0.27105928772450 0.39631446530304 15.999 > 25 26 O 0.17392282910699 0.77105928772450 0.39631446530304 15.999 > 25 27 O 0.17392282910699 0.27105928772450 0.89631446530305 15.999 > 25 28 O 0.17392282910699 0.77105928772450 0.89631446530305 15.999 > 25 29 O 0.32607717089301 0.22894071227550 0.14631446530305 15.999 > 29 30 O 0.32607717089301 0.72894071227550 0.14631446530305 15.999 > 29 31 O 0.32607717089301 0.22894071227550 0.64631446530305 15.999 > 29 32 O 0.32607717089301 0.72894071227550 0.64631446530305 15.999 > 29 33 O 0.17392282910699 0.47894071227550 0.39631446530304 15.999 > 33 34 O 0.17392282910699 0.97894071227550 0.39631446530304 15.999 > 33 35 O 0.17392282910699 0.47894071227550 0.89631446530305 15.999 > 33 36 O 0.17392282910699 0.97894071227550 0.89631446530305 15.999 > 33 37 O 0.32607717089301 0.02105928772450 0.14631446530305 15.999 > 37 38 O 0.32607717089301 0.52105928772450 0.14631446530305 15.999 > 37 39 O 0.32607717089301 0.02105928772450 0.64631446530305 15.999 > 37 40 O 0.32607717089301 0.52105928772450 0.64631446530305 15.999 > 37 41 O 0.82607717089301 0.22894071227550 0.10368553469696 15.999 > 41 42 O 0.82607717089301 0.72894071227550 0.10368553469696 15.999 > 41 43 O 0.82607717089301 0.22894071227550 0.60368553469695 15.999 > 41 44 O 0.82607717089301 0.72894071227550 0.60368553469695 15.999 > 41 45 O 0.67392282910699 0.27105928772450 0.35368553469696 15.999 > 45 46 O 0.67392282910699 0.77105928772450 0.35368553469696 15.999 > 45 47 O 0.67392282910699 0.27105928772450 0.85368553469695 15.999 > 45 48 O 0.67392282910699 0.77105928772450 0.85368553469695 15.999 > 45 49 O 0.61063095150833 0.37500000000000 0.11325346478760 15.999 > 49 50 O 0.61063095150833 0.87500000000000 0.11325346478760 15.999 > 49 51 O 0.61063095150833 0.37500000000000 0.61325346478760 15.999 > 49 52 O 0.61063095150833 0.87500000000000 0.61325346478760 15.999 > 49 53 O 0.88936904849167 0.12500000000000 0.36325346478760 15.999 > 53 54 O 0.88936904849167 0.62500000000000 0.36325346478760 15.999 > 53 55 O 0.88936904849167 0.12500000000000 0.86325346478760 15.999 > 53 56 O 0.88936904849167 0.62500000000000 0.86325346478760 15.999 > 53 57 O 0.38936904849167 0.12500000000000 0.38674653521240 15.999 > 57 58 O 0.38936904849167 0.62500000000000 0.38674653521240 15.999 > 57 59 O 0.38936904849167 0.12500000000000 0.88674653521240 15.999 > 57 60 O 0.38936904849167 0.62500000000000 0.88674653521240 15.999 > 57 61 O 0.11063095150833 0.37500000000000 0.13674653521240 15.999 > 61 62 O 0.11063095150833 0.87500000000000 0.13674653521240 15.999 > 61 63 O 0.11063095150833 0.37500000000000 0.63674653521240 15.999 > 61 64 O 0.11063095150833 0.87500000000000 0.63674653521240 15.999 > 61 65 Na 0.00000000000000 0.00000000000000 0.25000000000000 22.990 > 65 66 Na 0.00000000000000 0.50000000000000 0.25000000000000 22.990 > 65 67 Na 0.00000000000000 0.00000000000000 0.75000000000000 22.990 > 65 68 Na 0.00000000000000 0.50000000000000 0.75000000000000 22.990 > 65 69 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 69 70 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 69 71 Na 0.50000000000000 0.00000000000000 0.50000000000000 22.990 > 69 72 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 69 73 Na 0.00000000000000 0.25000000000000 0.25000000000000 22.990 > 73 74 Na 0.00000000000000 0.75000000000000 0.25000000000000 22.990 > 73 75 Na 0.00000000000000 0.25000000000000 0.75000000000000 22.990 > 73 76 Na 0.00000000000000 0.75000000000000 0.75000000000000 22.990 > 73 77 Na 0.50000000000000 0.25000000000000 0.00000000000000 22.990 > 77 78 Na 0.50000000000000 0.75000000000000 0.00000000000000 22.990 > 77 79 Na 0.50000000000000 0.25000000000000 0.50000000000000 22.990 > 77 80 Na 0.50000000000000 0.75000000000000 0.50000000000000 22.990 > 77 81 Ge 0.09718701576402 0.37500000000000 0.47306665365410 72.640 > 81 82 Ge 0.09718701576402 0.87500000000000 0.47306665365410 72.640 > 81 83 Ge 0.09718701576402 0.37500000000000 0.97306665365410 72.640 > 81 84 Ge 0.09718701576402 0.87500000000000 0.97306665365410 72.640 > 81 85 Ge 0.40281298423598 0.12500000000000 0.22306665365410 72.640 > 85 86 Ge 0.40281298423598 0.62500000000000 0.22306665365410 72.640 > 85 87 Ge 0.40281298423598 0.12500000000000 0.72306665365410 72.640 > 85 88 Ge 0.40281298423598 0.62500000000000 0.72306665365410 72.640 > 85 89 Ge 0.90281298423598 0.12500000000000 0.02693334634590 72.640 > 89 90 Ge 0.90281298423598 0.62500000000000 0.02693334634590 72.640 > 89 91 Ge 0.90281298423598 0.12500000000000 0.52693334634590 72.640 > 89 92 Ge 0.90281298423598 0.62500000000000 0.52693334634590 72.640 > 89 93 Ge 0.59718701576402 0.37500000000000 0.27693334634590 72.640 > 93 94 Ge 0.59718701576402 0.87500000000000 0.27693334634590 72.640 > 93 95 Ge 0.59718701576402 0.37500000000000 0.77693334634590 72.640 > 93 96 Ge 0.59718701576402 0.87500000000000 0.77693334634590 72.640 > 93 97 Tb 0.77763128962918 0.37500000000000 0.49695186040957 158.925 > 97 98 Tb 0.77763128962918 0.87500000000000 0.49695186040957 158.925 > 97 99 Tb 0.77763128962918 0.37500000000000 0.99695186040957 158.925 > 97 100 Tb 0.77763128962918 0.87500000000000 0.99695186040957 158.925 > 97 101 Tb 0.72236871037082 0.12500000000000 0.24695186040957 158.925 > 101 102 Tb 0.72236871037082 0.62500000000000 0.24695186040957 158.925 > 101 103 Tb 0.72236871037082 0.12500000000000 0.74695186040957 158.925 > 101 104 Tb 0.72236871037082 0.62500000000000 0.74695186040957 158.925 > 101 105 Tb 0.22236871037082 0.12500000000000 0.00304813959043 158.925 > 105 106 Tb 0.22236871037082 0.62500000000000 0.00304813959043 158.925 > 105 107 Tb 0.22236871037082 0.12500000000000 0.50304813959043 158.925 > 105 108 Tb 0.22236871037082 0.62500000000000 0.50304813959043 158.925 > 105 109 Tb 0.27763128962918 0.37500000000000 0.25304813959043 158.925 > 109 110 Tb 0.27763128962918 0.87500000000000 0.25304813959043 158.925 > 109 111 Tb 0.27763128962918 0.37500000000000 0.75304813959043 158.925 > 109 112 Tb 0.27763128962918 0.87500000000000 0.75304813959043 158.925 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.4251979 0.0000000 0.0000000 0.0000000 3.2927549 0.0000000 0.0000000 0.0000000 3.2286452 -------------------------- Born effective charges -------------------------- 1 O -3.1661133 0.0000000 0.0732351 0.0000000 -1.3709519 0.0000000 0.1523977 0.0000000 -1.3643325 2 O -3.1661133 0.0000000 -0.0732351 0.0000000 -1.3709519 0.0000000 -0.1523977 0.0000000 -1.3643325 3 O -3.1661133 0.0000000 0.0732351 0.0000000 -1.3709519 0.0000000 0.1523977 0.0000000 -1.3643325 4 O -3.1661133 0.0000000 -0.0732351 0.0000000 -1.3709519 0.0000000 -0.1523977 0.0000000 -1.3643325 5 O -1.6899022 -0.2732034 0.3322574 -0.3402466 -2.6186697 -0.4092737 0.4095627 -0.3259928 -1.8507074 6 O -1.6899022 -0.2732034 -0.3322574 -0.3402466 -2.6186697 0.4092737 -0.4095627 0.3259928 -1.8507074 7 O -1.6899022 0.2732034 0.3322574 0.3402466 -2.6186697 0.4092737 0.4095627 0.3259928 -1.8507074 8 O -1.6899022 0.2732034 -0.3322574 0.3402466 -2.6186697 -0.4092737 -0.4095627 -0.3259928 -1.8507074 9 O -1.6899022 -0.2732034 0.3322574 -0.3402466 -2.6186697 -0.4092737 0.4095627 -0.3259928 -1.8507074 10 O -1.6899022 -0.2732034 -0.3322574 -0.3402466 -2.6186697 0.4092737 -0.4095627 0.3259928 -1.8507074 11 O -1.6899022 0.2732034 0.3322574 0.3402466 -2.6186697 0.4092737 0.4095627 0.3259928 -1.8507074 12 O -1.6899022 0.2732034 -0.3322574 0.3402466 -2.6186697 -0.4092737 -0.4095627 -0.3259928 -1.8507074 13 O -1.9016969 0.0000000 0.5431670 0.0000000 -1.3149469 0.0000000 0.6237247 0.0000000 -2.4273514 14 O -1.9016969 0.0000000 -0.5431670 0.0000000 -1.3149469 0.0000000 -0.6237247 0.0000000 -2.4273514 15 O -1.9016969 0.0000000 0.5431670 0.0000000 -1.3149469 0.0000000 0.6237247 0.0000000 -2.4273514 16 O -1.9016969 0.0000000 -0.5431670 0.0000000 -1.3149469 0.0000000 -0.6237247 0.0000000 -2.4273514 17 Na 1.0495519 -0.1624068 -0.0006159 -0.1097000 0.9848094 -0.0642333 -0.0122709 -0.0341225 1.2006679 18 Na 1.0495519 -0.1624068 0.0006159 -0.1097000 0.9848094 0.0642333 0.0122709 0.0341225 1.2006679 19 Na 1.0495519 0.1624068 -0.0006159 0.1097000 0.9848094 0.0642333 -0.0122709 0.0341225 1.2006679 20 Na 1.0495519 0.1624068 0.0006159 0.1097000 0.9848094 -0.0642333 0.0122709 -0.0341225 1.2006679 21 Ge 3.3144104 0.0000000 0.1850850 0.0000000 2.9462724 0.0000000 -0.1454467 0.0000000 2.9414787 22 Ge 3.3144104 0.0000000 -0.1850850 0.0000000 2.9462724 0.0000000 0.1454467 0.0000000 2.9414787 23 Ge 3.3144104 0.0000000 0.1850850 0.0000000 2.9462724 0.0000000 -0.1454467 0.0000000 2.9414787 24 Ge 3.3144104 0.0000000 -0.1850850 0.0000000 2.9462724 0.0000000 0.1454467 0.0000000 2.9414787 25 Tb 4.0836523 0.0000000 -0.1340075 0.0000000 3.9921565 0.0000000 -0.0950375 0.0000000 3.3509520 26 Tb 4.0836523 0.0000000 0.1340075 0.0000000 3.9921565 0.0000000 0.0950375 0.0000000 3.3509520 27 Tb 4.0836523 0.0000000 -0.1340075 0.0000000 3.9921565 0.0000000 -0.0950375 0.0000000 3.3509520 28 Tb 4.0836523 0.0000000 0.1340075 0.0000000 3.9921565 0.0000000 0.0950375 0.0000000 3.3509520 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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[ 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: 0.00000003 (zxz) 0.00000003 (zxz) 0.00000003 (zzx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000002 (zy) -0.00000002 (zy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 02:36:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 02:36:42]------------------------- Compiled with OpenMP support (max 32 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 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.455847759999999 0.000000000000000 0.000000000000000 b 0.000000000000000 6.449622500000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.279321300000000 Atomic positions (fractional): 1 O 0.95493342584941 0.75000000000000 0.82498203906973 15.999 2 O 0.54506657415059 0.25000000000000 0.32498203906973 15.999 3 O 0.04506657415059 0.25000000000000 0.17501796093027 15.999 4 O 0.45493342584941 0.75000000000000 0.67501796093027 15.999 5 O 0.82607717089301 0.04211857544901 0.20737106939391 15.999 6 O 0.67392282910699 0.95788142455099 0.70737106939391 15.999 7 O 0.17392282910699 0.54211857544901 0.79262893060609 15.999 8 O 0.32607717089301 0.45788142455099 0.29262893060609 15.999 9 O 0.17392282910699 0.95788142455099 0.79262893060609 15.999 10 O 0.32607717089301 0.04211857544901 0.29262893060609 15.999 11 O 0.82607717089301 0.45788142455099 0.20737106939391 15.999 12 O 0.67392282910699 0.54211857544901 0.70737106939391 15.999 13 O 0.61063095150833 0.75000000000000 0.22650692957519 15.999 14 O 0.88936904849167 0.25000000000000 0.72650692957520 15.999 15 O 0.38936904849167 0.25000000000000 0.77349307042480 15.999 16 O 0.11063095150833 0.75000000000000 0.27349307042480 15.999 17 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 18 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 19 Na 0.00000000000000 0.50000000000000 0.50000000000000 22.990 20 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 21 Ge 0.09718701576402 0.75000000000000 0.94613330730819 72.640 22 Ge 0.40281298423598 0.25000000000000 0.44613330730819 72.640 23 Ge 0.90281298423598 0.25000000000000 0.05386669269181 72.640 24 Ge 0.59718701576402 0.75000000000000 0.55386669269181 72.640 25 Tb 0.77763128962918 0.75000000000000 0.99390372081914 158.925 26 Tb 0.72236871037082 0.25000000000000 0.49390372081914 158.925 27 Tb 0.22236871037082 0.25000000000000 0.00609627918086 158.925 28 Tb 0.27763128962918 0.75000000000000 0.50609627918086 158.925 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.455847759999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.899245000000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.558642600000001 Atomic positions (fractional): 1 O 0.95493342584941 0.37500000000000 0.41249101953486 15.999 > 1 2 O 0.95493342584941 0.87500000000000 0.41249101953486 15.999 > 1 3 O 0.95493342584941 0.37500000000000 0.91249101953486 15.999 > 1 4 O 0.95493342584941 0.87500000000000 0.91249101953486 15.999 > 1 5 O 0.54506657415059 0.12500000000000 0.16249101953486 15.999 > 5 6 O 0.54506657415059 0.62500000000000 0.16249101953486 15.999 > 5 7 O 0.54506657415059 0.12500000000000 0.66249101953486 15.999 > 5 8 O 0.54506657415059 0.62500000000000 0.66249101953486 15.999 > 5 9 O 0.04506657415059 0.12500000000000 0.08750898046514 15.999 > 9 10 O 0.04506657415059 0.62500000000000 0.08750898046514 15.999 > 9 11 O 0.04506657415059 0.12500000000000 0.58750898046514 15.999 > 9 12 O 0.04506657415059 0.62500000000000 0.58750898046514 15.999 > 9 13 O 0.45493342584941 0.37500000000000 0.33750898046514 15.999 > 13 14 O 0.45493342584941 0.87500000000000 0.33750898046514 15.999 > 13 15 O 0.45493342584941 0.37500000000000 0.83750898046514 15.999 > 13 16 O 0.45493342584941 0.87500000000000 0.83750898046514 15.999 > 13 17 O 0.82607717089301 0.02105928772450 0.10368553469696 15.999 > 17 18 O 0.82607717089301 0.52105928772450 0.10368553469696 15.999 > 17 19 O 0.82607717089301 0.02105928772450 0.60368553469695 15.999 > 17 20 O 0.82607717089301 0.52105928772450 0.60368553469695 15.999 > 17 21 O 0.67392282910699 0.47894071227550 0.35368553469696 15.999 > 21 22 O 0.67392282910699 0.97894071227550 0.35368553469696 15.999 > 21 23 O 0.67392282910699 0.47894071227550 0.85368553469695 15.999 > 21 24 O 0.67392282910699 0.97894071227550 0.85368553469695 15.999 > 21 25 O 0.17392282910699 0.27105928772450 0.39631446530304 15.999 > 25 26 O 0.17392282910699 0.77105928772450 0.39631446530304 15.999 > 25 27 O 0.17392282910699 0.27105928772450 0.89631446530305 15.999 > 25 28 O 0.17392282910699 0.77105928772450 0.89631446530305 15.999 > 25 29 O 0.32607717089301 0.22894071227550 0.14631446530305 15.999 > 29 30 O 0.32607717089301 0.72894071227550 0.14631446530305 15.999 > 29 31 O 0.32607717089301 0.22894071227550 0.64631446530305 15.999 > 29 32 O 0.32607717089301 0.72894071227550 0.64631446530305 15.999 > 29 33 O 0.17392282910699 0.47894071227550 0.39631446530304 15.999 > 33 34 O 0.17392282910699 0.97894071227550 0.39631446530304 15.999 > 33 35 O 0.17392282910699 0.47894071227550 0.89631446530305 15.999 > 33 36 O 0.17392282910699 0.97894071227550 0.89631446530305 15.999 > 33 37 O 0.32607717089301 0.02105928772450 0.14631446530305 15.999 > 37 38 O 0.32607717089301 0.52105928772450 0.14631446530305 15.999 > 37 39 O 0.32607717089301 0.02105928772450 0.64631446530305 15.999 > 37 40 O 0.32607717089301 0.52105928772450 0.64631446530305 15.999 > 37 41 O 0.82607717089301 0.22894071227550 0.10368553469696 15.999 > 41 42 O 0.82607717089301 0.72894071227550 0.10368553469696 15.999 > 41 43 O 0.82607717089301 0.22894071227550 0.60368553469695 15.999 > 41 44 O 0.82607717089301 0.72894071227550 0.60368553469695 15.999 > 41 45 O 0.67392282910699 0.27105928772450 0.35368553469696 15.999 > 45 46 O 0.67392282910699 0.77105928772450 0.35368553469696 15.999 > 45 47 O 0.67392282910699 0.27105928772450 0.85368553469695 15.999 > 45 48 O 0.67392282910699 0.77105928772450 0.85368553469695 15.999 > 45 49 O 0.61063095150833 0.37500000000000 0.11325346478760 15.999 > 49 50 O 0.61063095150833 0.87500000000000 0.11325346478760 15.999 > 49 51 O 0.61063095150833 0.37500000000000 0.61325346478760 15.999 > 49 52 O 0.61063095150833 0.87500000000000 0.61325346478760 15.999 > 49 53 O 0.88936904849167 0.12500000000000 0.36325346478760 15.999 > 53 54 O 0.88936904849167 0.62500000000000 0.36325346478760 15.999 > 53 55 O 0.88936904849167 0.12500000000000 0.86325346478760 15.999 > 53 56 O 0.88936904849167 0.62500000000000 0.86325346478760 15.999 > 53 57 O 0.38936904849167 0.12500000000000 0.38674653521240 15.999 > 57 58 O 0.38936904849167 0.62500000000000 0.38674653521240 15.999 > 57 59 O 0.38936904849167 0.12500000000000 0.88674653521240 15.999 > 57 60 O 0.38936904849167 0.62500000000000 0.88674653521240 15.999 > 57 61 O 0.11063095150833 0.37500000000000 0.13674653521240 15.999 > 61 62 O 0.11063095150833 0.87500000000000 0.13674653521240 15.999 > 61 63 O 0.11063095150833 0.37500000000000 0.63674653521240 15.999 > 61 64 O 0.11063095150833 0.87500000000000 0.63674653521240 15.999 > 61 65 Na 0.00000000000000 0.00000000000000 0.25000000000000 22.990 > 65 66 Na 0.00000000000000 0.50000000000000 0.25000000000000 22.990 > 65 67 Na 0.00000000000000 0.00000000000000 0.75000000000000 22.990 > 65 68 Na 0.00000000000000 0.50000000000000 0.75000000000000 22.990 > 65 69 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 69 70 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 69 71 Na 0.50000000000000 0.00000000000000 0.50000000000000 22.990 > 69 72 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 69 73 Na 0.00000000000000 0.25000000000000 0.25000000000000 22.990 > 73 74 Na 0.00000000000000 0.75000000000000 0.25000000000000 22.990 > 73 75 Na 0.00000000000000 0.25000000000000 0.75000000000000 22.990 > 73 76 Na 0.00000000000000 0.75000000000000 0.75000000000000 22.990 > 73 77 Na 0.50000000000000 0.25000000000000 0.00000000000000 22.990 > 77 78 Na 0.50000000000000 0.75000000000000 0.00000000000000 22.990 > 77 79 Na 0.50000000000000 0.25000000000000 0.50000000000000 22.990 > 77 80 Na 0.50000000000000 0.75000000000000 0.50000000000000 22.990 > 77 81 Ge 0.09718701576402 0.37500000000000 0.47306665365410 72.640 > 81 82 Ge 0.09718701576402 0.87500000000000 0.47306665365410 72.640 > 81 83 Ge 0.09718701576402 0.37500000000000 0.97306665365410 72.640 > 81 84 Ge 0.09718701576402 0.87500000000000 0.97306665365410 72.640 > 81 85 Ge 0.40281298423598 0.12500000000000 0.22306665365410 72.640 > 85 86 Ge 0.40281298423598 0.62500000000000 0.22306665365410 72.640 > 85 87 Ge 0.40281298423598 0.12500000000000 0.72306665365410 72.640 > 85 88 Ge 0.40281298423598 0.62500000000000 0.72306665365410 72.640 > 85 89 Ge 0.90281298423598 0.12500000000000 0.02693334634590 72.640 > 89 90 Ge 0.90281298423598 0.62500000000000 0.02693334634590 72.640 > 89 91 Ge 0.90281298423598 0.12500000000000 0.52693334634590 72.640 > 89 92 Ge 0.90281298423598 0.62500000000000 0.52693334634590 72.640 > 89 93 Ge 0.59718701576402 0.37500000000000 0.27693334634590 72.640 > 93 94 Ge 0.59718701576402 0.87500000000000 0.27693334634590 72.640 > 93 95 Ge 0.59718701576402 0.37500000000000 0.77693334634590 72.640 > 93 96 Ge 0.59718701576402 0.87500000000000 0.77693334634590 72.640 > 93 97 Tb 0.77763128962918 0.37500000000000 0.49695186040957 158.925 > 97 98 Tb 0.77763128962918 0.87500000000000 0.49695186040957 158.925 > 97 99 Tb 0.77763128962918 0.37500000000000 0.99695186040957 158.925 > 97 100 Tb 0.77763128962918 0.87500000000000 0.99695186040957 158.925 > 97 101 Tb 0.72236871037082 0.12500000000000 0.24695186040957 158.925 > 101 102 Tb 0.72236871037082 0.62500000000000 0.24695186040957 158.925 > 101 103 Tb 0.72236871037082 0.12500000000000 0.74695186040957 158.925 > 101 104 Tb 0.72236871037082 0.62500000000000 0.74695186040957 158.925 > 101 105 Tb 0.22236871037082 0.12500000000000 0.00304813959043 158.925 > 105 106 Tb 0.22236871037082 0.62500000000000 0.00304813959043 158.925 > 105 107 Tb 0.22236871037082 0.12500000000000 0.50304813959043 158.925 > 105 108 Tb 0.22236871037082 0.62500000000000 0.50304813959043 158.925 > 105 109 Tb 0.27763128962918 0.37500000000000 0.25304813959043 158.925 > 109 110 Tb 0.27763128962918 0.87500000000000 0.25304813959043 158.925 > 109 111 Tb 0.27763128962918 0.37500000000000 0.75304813959043 158.925 > 109 112 Tb 0.27763128962918 0.87500000000000 0.75304813959043 158.925 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.4251979 0.0000000 0.0000000 0.0000000 3.2927549 0.0000000 0.0000000 0.0000000 3.2286452 -------------------------- Born effective charges -------------------------- 1 O -3.1661133 0.0000000 0.0732351 0.0000000 -1.3709519 0.0000000 0.1523977 0.0000000 -1.3643325 2 O -3.1661133 0.0000000 -0.0732351 0.0000000 -1.3709519 0.0000000 -0.1523977 0.0000000 -1.3643325 3 O -3.1661133 0.0000000 0.0732351 0.0000000 -1.3709519 0.0000000 0.1523977 0.0000000 -1.3643325 4 O -3.1661133 0.0000000 -0.0732351 0.0000000 -1.3709519 0.0000000 -0.1523977 0.0000000 -1.3643325 5 O -1.6899022 -0.2732034 0.3322574 -0.3402466 -2.6186697 -0.4092737 0.4095627 -0.3259928 -1.8507074 6 O -1.6899022 -0.2732034 -0.3322574 -0.3402466 -2.6186697 0.4092737 -0.4095627 0.3259928 -1.8507074 7 O -1.6899022 0.2732034 0.3322574 0.3402466 -2.6186697 0.4092737 0.4095627 0.3259928 -1.8507074 8 O -1.6899022 0.2732034 -0.3322574 0.3402466 -2.6186697 -0.4092737 -0.4095627 -0.3259928 -1.8507074 9 O -1.6899022 -0.2732034 0.3322574 -0.3402466 -2.6186697 -0.4092737 0.4095627 -0.3259928 -1.8507074 10 O -1.6899022 -0.2732034 -0.3322574 -0.3402466 -2.6186697 0.4092737 -0.4095627 0.3259928 -1.8507074 11 O -1.6899022 0.2732034 0.3322574 0.3402466 -2.6186697 0.4092737 0.4095627 0.3259928 -1.8507074 12 O -1.6899022 0.2732034 -0.3322574 0.3402466 -2.6186697 -0.4092737 -0.4095627 -0.3259928 -1.8507074 13 O -1.9016969 0.0000000 0.5431670 0.0000000 -1.3149469 0.0000000 0.6237247 0.0000000 -2.4273514 14 O -1.9016969 0.0000000 -0.5431670 0.0000000 -1.3149469 0.0000000 -0.6237247 0.0000000 -2.4273514 15 O -1.9016969 0.0000000 0.5431670 0.0000000 -1.3149469 0.0000000 0.6237247 0.0000000 -2.4273514 16 O -1.9016969 0.0000000 -0.5431670 0.0000000 -1.3149469 0.0000000 -0.6237247 0.0000000 -2.4273514 17 Na 1.0495519 -0.1624068 -0.0006159 -0.1097000 0.9848094 -0.0642333 -0.0122709 -0.0341225 1.2006679 18 Na 1.0495519 -0.1624068 0.0006159 -0.1097000 0.9848094 0.0642333 0.0122709 0.0341225 1.2006679 19 Na 1.0495519 0.1624068 -0.0006159 0.1097000 0.9848094 0.0642333 -0.0122709 0.0341225 1.2006679 20 Na 1.0495519 0.1624068 0.0006159 0.1097000 0.9848094 -0.0642333 0.0122709 -0.0341225 1.2006679 21 Ge 3.3144104 0.0000000 0.1850850 0.0000000 2.9462724 0.0000000 -0.1454467 0.0000000 2.9414787 22 Ge 3.3144104 0.0000000 -0.1850850 0.0000000 2.9462724 0.0000000 0.1454467 0.0000000 2.9414787 23 Ge 3.3144104 0.0000000 0.1850850 0.0000000 2.9462724 0.0000000 -0.1454467 0.0000000 2.9414787 24 Ge 3.3144104 0.0000000 -0.1850850 0.0000000 2.9462724 0.0000000 0.1454467 0.0000000 2.9414787 25 Tb 4.0836523 0.0000000 -0.1340075 0.0000000 3.9921565 0.0000000 -0.0950375 0.0000000 3.3509520 26 Tb 4.0836523 0.0000000 0.1340075 0.0000000 3.9921565 0.0000000 0.0950375 0.0000000 3.3509520 27 Tb 4.0836523 0.0000000 -0.1340075 0.0000000 3.9921565 0.0000000 -0.0950375 0.0000000 3.3509520 28 Tb 4.0836523 0.0000000 0.1340075 0.0000000 3.9921565 0.0000000 0.0950375 0.0000000 3.3509520 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000003 (zxz) 0.00000003 (zxz) 0.00000003 (zzx) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 8 9 ] 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: 0.57, Number of G-points: 301, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/75) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 1.760 ( 0.000 0.000 0.000) 0.000 1.999 ( 0.000 0.000 0.000) 0.000 2.451 ( 0.000 0.000 0.000) 0.000 3.021 ( 0.000 0.000 0.000) 0.000 3.144 ( 0.000 0.000 0.000) 0.000 3.144 ( 0.000 0.000 0.000) 0.000 3.219 ( 0.000 0.000 0.000) 0.000 3.356 ( 0.000 0.000 0.000) 0.000 3.616 ( 0.000 0.000 0.000) 0.000 3.629 ( 0.000 0.000 0.000) 0.000 3.875 ( 0.000 0.000 0.000) 0.000 3.969 ( 0.000 0.000 0.000) 0.000 4.024 ( 0.000 0.000 0.000) 0.000 4.312 ( 0.000 0.000 0.000) 0.000 4.492 ( 0.000 0.000 0.000) 0.000 4.511 ( 0.000 0.000 0.000) 0.000 4.596 ( 0.000 0.000 0.000) 0.000 4.718 ( 0.000 0.000 0.000) 0.000 4.885 ( 0.000 0.000 0.000) 0.000 5.011 ( 0.000 0.000 0.000) 0.000 5.055 ( 0.000 0.000 0.000) 0.000 5.093 ( 0.000 0.000 0.000) 0.000 5.357 ( 0.000 0.000 0.000) 0.000 5.523 ( 0.000 0.000 0.000) 0.000 5.582 ( 0.000 0.000 0.000) 0.000 5.745 ( 0.000 0.000 0.000) 0.000 5.758 ( 0.000 0.000 0.000) 0.000 5.938 ( 0.000 0.000 0.000) 0.000 6.212 ( 0.000 0.000 0.000) 0.000 6.607 ( 0.000 0.000 0.000) 0.000 6.705 ( 0.000 0.000 0.000) 0.000 6.765 ( 0.000 0.000 0.000) 0.000 7.122 ( 0.000 0.000 0.000) 0.000 7.162 ( 0.000 0.000 0.000) 0.000 7.170 ( 0.000 0.000 0.000) 0.000 7.279 ( 0.000 0.000 0.000) 0.000 7.745 ( 0.000 0.000 0.000) 0.000 8.000 ( 0.000 0.000 0.000) 0.000 8.028 ( 0.000 0.000 0.000) 0.000 8.293 ( 0.000 0.000 0.000) 0.000 8.322 ( 0.000 0.000 0.000) 0.000 8.369 ( 0.000 0.000 0.000) 0.000 8.438 ( 0.000 0.000 0.000) 0.000 8.713 ( 0.000 0.000 0.000) 0.000 8.863 ( 0.000 0.000 0.000) 0.000 9.109 ( 0.000 0.000 0.000) 0.000 9.194 ( 0.000 0.000 0.000) 0.000 10.495 ( 0.000 0.000 0.000) 0.000 10.583 ( 0.000 0.000 0.000) 0.000 10.658 ( 0.000 0.000 0.000) 0.000 10.887 ( 0.000 0.000 0.000) 0.000 10.908 ( 0.000 0.000 0.000) 0.000 11.151 ( 0.000 0.000 0.000) 0.000 11.349 ( 0.000 0.000 0.000) 0.000 11.860 ( 0.000 0.000 0.000) 0.000 11.931 ( 0.000 0.000 0.000) 0.000 12.046 ( 0.000 0.000 0.000) 0.000 12.157 ( 0.000 0.000 0.000) 0.000 12.161 ( 0.000 0.000 0.000) 0.000 12.483 ( 0.000 0.000 0.000) 0.000 12.818 ( 0.000 0.000 0.000) 0.000 13.350 ( 0.000 0.000 0.000) 0.000 13.444 ( 0.000 0.000 0.000) 0.000 14.985 ( 0.000 0.000 0.000) 0.000 15.852 ( 0.000 0.000 0.000) 0.000 18.507 ( 0.000 0.000 0.000) 0.000 18.535 ( 0.000 0.000 0.000) 0.000 18.634 ( 0.000 0.000 0.000) 0.000 18.646 ( 0.000 0.000 0.000) 0.000 20.339 ( 0.000 0.000 0.000) 0.000 20.426 ( 0.000 0.000 0.000) 0.000 21.066 ( 0.000 0.000 0.000) 0.000 21.131 ( 0.000 0.000 0.000) 0.000 21.903 ( 0.000 0.000 0.000) 0.000 22.118 ( 0.000 0.000 0.000) 0.000 22.416 ( 0.000 0.000 0.000) 0.000 22.568 ( 0.000 0.000 0.000) 0.000 22.806 ( 0.000 0.000 0.000) 0.000 22.861 ( 0.000 0.000 0.000) 0.000 23.151 ( 0.000 0.000 0.000) 0.000 24.378 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/75) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.629 ( 27.670 0.000 0.000) 27.670 0.666 ( 29.686 0.000 0.000) 29.686 1.236 ( 52.778 0.000 0.000) 52.778 1.592 ( -14.201 0.000 0.000) 14.201 1.804 ( -14.342 0.000 0.000) 14.342 2.532 ( 6.425 0.000 0.000) 6.425 2.880 ( -8.431 0.000 0.000) 8.431 3.181 ( 2.386 0.000 0.000) 2.386 3.216 ( -0.134 0.000 0.000) 0.134 3.280 ( 7.946 0.000 0.000) 7.946 3.333 ( -29.852 0.000 0.000) 29.852 3.483 ( 9.792 0.000 0.000) 9.792 3.585 ( -4.401 0.000 0.000) 4.401 3.838 ( -5.498 0.000 0.000) 5.498 3.887 ( 2.460 0.000 0.000) 2.460 4.119 ( 5.799 0.000 0.000) 5.799 4.177 ( -8.565 0.000 0.000) 8.565 4.512 ( -7.856 0.000 0.000) 7.856 4.619 ( 8.004 0.000 0.000) 8.004 4.620 ( 8.670 0.000 0.000) 8.670 4.908 ( 1.452 0.000 0.000) 1.452 4.936 ( -0.274 0.000 0.000) 0.274 4.974 ( -6.523 0.000 0.000) 6.523 5.022 ( -6.224 0.000 0.000) 6.224 5.033 ( 1.771 0.000 0.000) 1.771 5.204 ( -7.810 0.000 0.000) 7.810 5.572 ( 3.633 0.000 0.000) 3.633 5.621 ( 3.055 0.000 0.000) 3.055 5.732 ( -0.914 0.000 0.000) 0.914 5.878 ( -4.865 0.000 0.000) 4.865 5.959 ( 10.528 0.000 0.000) 10.528 6.181 ( -2.562 0.000 0.000) 2.562 6.615 ( 3.211 0.000 0.000) 3.211 6.835 ( 9.071 0.000 0.000) 9.071 6.866 ( -3.882 0.000 0.000) 3.882 7.138 ( 1.354 0.000 0.000) 1.354 7.189 ( -4.941 0.000 0.000) 4.941 7.193 ( 0.534 0.000 0.000) 0.534 7.342 ( 7.354 0.000 0.000) 7.354 7.847 ( -11.378 0.000 0.000) 11.378 7.991 ( 1.161 0.000 0.000) 1.161 8.032 ( 0.167 0.000 0.000) 0.167 8.222 ( -2.716 0.000 0.000) 2.716 8.269 ( -2.045 0.000 0.000) 2.045 8.550 ( 7.770 0.000 0.000) 7.770 8.586 ( 13.404 0.000 0.000) 13.404 8.824 ( -3.497 0.000 0.000) 3.497 9.120 ( 0.963 0.000 0.000) 0.963 9.180 ( -1.197 0.000 0.000) 1.197 9.240 ( -11.858 0.000 0.000) 11.858 10.529 ( 3.118 0.000 0.000) 3.118 10.620 ( 3.277 0.000 0.000) 3.277 10.775 ( -7.233 0.000 0.000) 7.233 10.839 ( -5.256 0.000 0.000) 5.256 11.286 ( 9.317 0.000 0.000) 9.317 11.427 ( 6.160 0.000 0.000) 6.160 11.717 ( -9.344 0.000 0.000) 9.344 11.758 ( -8.550 0.000 0.000) 8.550 12.169 ( 6.930 0.000 0.000) 6.930 12.173 ( 7.763 0.000 0.000) 7.763 12.180 ( 1.990 0.000 0.000) 1.990 12.443 ( -3.600 0.000 0.000) 3.600 12.499 ( 1.784 0.000 0.000) 1.784 12.758 ( -5.309 0.000 0.000) 5.309 13.365 ( 1.291 0.000 0.000) 1.291 13.431 ( -1.125 0.000 0.000) 1.125 15.821 ( 0.458 0.000 0.000) 0.458 15.846 ( -0.460 0.000 0.000) 0.460 18.511 ( 0.367 0.000 0.000) 0.367 18.531 ( -0.362 0.000 0.000) 0.362 18.636 ( 0.159 0.000 0.000) 0.159 18.645 ( -0.155 0.000 0.000) 0.155 20.351 ( 1.097 0.000 0.000) 1.097 20.413 ( -1.123 0.000 0.000) 1.123 21.123 ( 5.151 0.000 0.000) 5.151 21.506 ( -10.594 0.000 0.000) 10.594 22.036 ( 8.096 0.000 0.000) 8.096 22.346 ( -5.417 0.000 0.000) 5.417 22.598 ( 1.953 0.000 0.000) 1.953 22.666 ( -1.287 0.000 0.000) 1.287 22.878 ( 5.567 0.000 0.000) 5.567 23.114 ( -3.332 0.000 0.000) 3.332 24.379 ( 0.131 0.000 0.000) 0.131 24.390 ( -0.235 0.000 0.000) 0.235 ======================= Grid point 2 (3/75) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.184 ( -22.595 0.000 0.000) 22.595 1.184 ( 22.595 0.000 0.000) 22.595 1.274 ( -25.240 0.000 0.000) 25.240 1.274 ( 25.240 0.000 0.000) 25.240 2.438 ( -48.437 0.000 0.000) 48.437 2.438 ( 48.437 0.000 0.000) 48.437 2.696 ( -8.184 0.000 0.000) 8.184 2.696 ( 8.184 0.000 0.000) 8.184 3.213 ( -0.462 0.000 0.000) 0.462 3.213 ( 0.462 0.000 0.000) 0.462 3.450 ( -7.397 0.000 0.000) 7.397 3.450 ( 7.397 0.000 0.000) 7.397 3.703 ( -8.603 0.000 0.000) 8.603 3.703 ( 8.603 0.000 0.000) 8.603 3.998 ( -7.230 0.000 0.000) 7.230 3.998 ( 7.230 0.000 0.000) 7.230 4.299 ( -10.082 0.000 0.000) 10.082 4.299 ( 10.082 0.000 0.000) 10.082 4.785 ( -3.843 0.000 0.000) 3.843 4.785 ( 3.843 0.000 0.000) 3.843 4.854 ( -5.387 0.000 0.000) 5.387 4.854 ( 5.387 0.000 0.000) 5.387 4.930 ( -0.510 0.000 0.000) 0.510 4.930 ( 0.510 0.000 0.000) 0.510 5.086 ( -3.403 0.000 0.000) 3.403 5.086 ( 3.403 0.000 0.000) 3.403 5.644 ( -2.181 0.000 0.000) 2.181 5.644 ( 2.181 0.000 0.000) 2.181 5.762 ( -4.659 0.000 0.000) 4.659 5.762 ( 4.659 0.000 0.000) 4.659 6.109 ( -4.177 0.000 0.000) 4.177 6.109 ( 4.177 0.000 0.000) 4.177 6.743 ( -6.956 0.000 0.000) 6.956 6.743 ( 6.956 0.000 0.000) 6.956 7.038 ( -8.637 0.000 0.000) 8.637 7.038 ( 8.637 0.000 0.000) 8.637 7.173 ( -1.655 0.000 0.000) 1.655 7.173 ( 1.655 0.000 0.000) 1.655 7.575 ( -12.592 0.000 0.000) 12.592 7.575 ( 12.592 0.000 0.000) 12.592 8.020 ( -1.238 0.000 0.000) 1.238 8.020 ( 1.238 0.000 0.000) 1.238 8.219 ( -1.878 0.000 0.000) 1.878 8.219 ( 1.878 0.000 0.000) 1.878 8.713 ( -6.562 0.000 0.000) 6.562 8.713 ( 6.562 0.000 0.000) 6.562 8.918 ( -16.224 0.000 0.000) 16.224 8.918 ( 16.224 0.000 0.000) 16.224 9.148 ( -1.529 0.000 0.000) 1.529 9.148 ( 1.529 0.000 0.000) 1.529 10.628 ( -5.841 0.000 0.000) 5.841 10.628 ( 5.841 0.000 0.000) 5.841 10.717 ( -5.353 0.000 0.000) 5.353 10.717 ( 5.353 0.000 0.000) 5.353 11.502 ( -10.113 0.000 0.000) 10.113 11.502 ( 10.113 0.000 0.000) 10.113 11.582 ( -7.668 0.000 0.000) 7.668 11.582 ( 7.668 0.000 0.000) 7.668 12.224 ( -1.135 0.000 0.000) 1.135 12.224 ( 1.135 0.000 0.000) 1.135 12.332 ( -6.427 0.000 0.000) 6.427 12.332 ( 6.427 0.000 0.000) 6.427 12.609 ( -7.382 0.000 0.000) 7.382 12.609 ( 7.382 0.000 0.000) 7.382 13.399 ( -1.673 0.000 0.000) 1.673 13.399 ( 1.673 0.000 0.000) 1.673 15.834 ( -0.655 0.000 0.000) 0.655 15.834 ( 0.655 0.000 0.000) 0.655 18.521 ( -0.515 0.000 0.000) 0.515 18.521 ( 0.515 0.000 0.000) 0.515 18.640 ( -0.221 0.000 0.000) 0.221 18.640 ( 0.221 0.000 0.000) 0.221 20.382 ( -1.570 0.000 0.000) 1.570 20.382 ( 1.570 0.000 0.000) 1.570 21.283 ( -9.207 0.000 0.000) 9.207 21.283 ( 9.207 0.000 0.000) 9.207 22.205 ( -7.250 0.000 0.000) 7.250 22.205 ( 7.250 0.000 0.000) 7.250 22.636 ( -1.507 0.000 0.000) 1.507 22.636 ( 1.507 0.000 0.000) 1.507 23.011 ( -5.892 0.000 0.000) 5.892 23.011 ( 5.892 0.000 0.000) 5.892 24.384 ( -0.264 0.000 0.000) 0.264 24.384 ( 0.264 0.000 0.000) 0.264 ======================= Grid point 5 (4/75) ======================= q-point: ( 0.00 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.497 ( 0.000 26.631 0.000) 26.631 0.564 ( 0.000 28.819 0.000) 28.819 0.994 ( 0.000 49.644 0.000) 49.644 2.000 ( 0.000 21.974 0.000) 21.974 2.040 ( 0.000 4.275 0.000) 4.275 2.478 ( 0.000 2.740 0.000) 2.740 2.919 ( 0.000 -7.850 0.000) 7.850 3.064 ( 0.000 -6.974 0.000) 6.974 3.141 ( 0.000 -7.795 0.000) 7.795 3.314 ( 0.000 9.988 0.000) 9.988 3.485 ( 0.000 10.085 0.000) 10.085 3.543 ( 0.000 -7.126 0.000) 7.126 3.631 ( 0.000 -2.744 0.000) 2.744 3.810 ( 0.000 0.914 0.000) 0.914 4.021 ( 0.000 0.167 0.000) 0.167 4.113 ( 0.000 9.614 0.000) 9.614 4.368 ( 0.000 -4.826 0.000) 4.826 4.567 ( 0.000 5.423 0.000) 5.423 4.657 ( 0.000 -9.421 0.000) 9.421 4.693 ( 0.000 -2.622 0.000) 2.622 4.779 ( 0.000 -3.139 0.000) 3.139 4.861 ( 0.000 8.907 0.000) 8.907 4.967 ( 0.000 -2.824 0.000) 2.824 5.080 ( 0.000 0.583 0.000) 0.583 5.143 ( 0.000 8.779 0.000) 8.779 5.188 ( 0.000 -12.139 0.000) 12.139 5.610 ( 0.000 6.530 0.000) 6.530 5.637 ( 0.000 4.162 0.000) 4.162 5.755 ( 0.000 0.189 0.000) 0.189 5.862 ( 0.000 10.645 0.000) 10.645 6.086 ( 0.000 12.213 0.000) 12.213 6.228 ( 0.000 1.904 0.000) 1.904 6.561 ( 0.000 -4.353 0.000) 4.353 6.669 ( 0.000 -3.143 0.000) 3.143 6.756 ( 0.000 -0.779 0.000) 0.779 7.118 ( 0.000 -5.229 0.000) 5.229 7.250 ( 0.000 8.287 0.000) 8.287 7.283 ( 0.000 0.219 0.000) 0.219 7.446 ( 0.000 1.363 0.000) 1.363 7.675 ( 0.000 -6.640 0.000) 6.640 7.976 ( 0.000 -5.469 0.000) 5.469 8.038 ( 0.000 3.117 0.000) 3.117 8.205 ( 0.000 -8.014 0.000) 8.014 8.259 ( 0.000 -5.846 0.000) 5.846 8.312 ( 0.000 -5.192 0.000) 5.192 8.554 ( 0.000 1.988 0.000) 1.988 8.683 ( 0.000 -2.861 0.000) 2.861 8.803 ( 0.000 -6.352 0.000) 6.352 9.237 ( 0.000 4.627 0.000) 4.627 9.673 ( 0.000 2.703 0.000) 2.703 10.585 ( 0.000 8.271 0.000) 8.271 10.589 ( 0.000 -6.226 0.000) 6.226 10.625 ( 0.000 4.168 0.000) 4.168 10.925 ( 0.000 3.029 0.000) 3.029 10.934 ( 0.000 2.505 0.000) 2.505 11.201 ( 0.000 -13.731 0.000) 13.731 11.860 ( 0.000 0.222 0.000) 0.222 11.920 ( 0.000 -1.054 0.000) 1.054 12.056 ( 0.000 0.971 0.000) 0.971 12.106 ( 0.000 -4.878 0.000) 4.878 12.180 ( 0.000 1.752 0.000) 1.752 12.543 ( 0.000 5.391 0.000) 5.391 12.756 ( 0.000 -6.229 0.000) 6.229 13.312 ( 0.000 -6.503 0.000) 6.503 13.479 ( 0.000 12.477 0.000) 12.477 13.601 ( 0.000 8.782 0.000) 8.782 14.925 ( 0.000 -6.045 0.000) 6.045 15.700 ( 0.000 -14.248 0.000) 14.248 18.624 ( 0.000 8.962 0.000) 8.962 18.677 ( 0.000 15.878 0.000) 15.878 18.723 ( 0.000 7.650 0.000) 7.650 20.287 ( 0.000 -5.379 0.000) 5.379 20.406 ( 0.000 -1.930 0.000) 1.930 21.026 ( 0.000 -4.125 0.000) 4.125 21.142 ( 0.000 1.110 0.000) 1.110 21.436 ( 0.000 -1.992 0.000) 1.992 21.918 ( 0.000 1.446 0.000) 1.446 22.112 ( 0.000 -0.630 0.000) 0.630 22.420 ( 0.000 0.417 0.000) 0.417 22.557 ( 0.000 -1.084 0.000) 1.084 22.806 ( 0.000 0.084 0.000) 0.084 22.858 ( 0.000 -0.352 0.000) 0.352 23.173 ( 0.000 2.303 0.000) 2.303 24.290 ( 0.000 -8.693 0.000) 8.693 ======================= Grid point 6 (5/75) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.818 ( 22.965 14.906 0.000) 27.378 0.860 ( 22.171 18.872 0.000) 29.115 1.548 ( 33.574 27.206 0.000) 43.213 1.799 ( -15.979 18.073 0.000) 24.124 1.856 ( -8.514 7.582 0.000) 11.400 2.582 ( 7.308 5.383 0.000) 9.077 2.891 ( -4.039 -0.983 0.000) 4.157 3.100 ( 2.410 -7.305 0.000) 7.692 3.137 ( -0.266 -7.830 0.000) 7.834 3.309 ( -21.387 -1.942 0.000) 21.475 3.341 ( 5.047 6.335 0.000) 8.100 3.547 ( 4.632 5.933 0.000) 7.527 3.680 ( -5.601 7.478 0.000) 9.342 3.777 ( 1.463 -5.661 0.000) 5.847 3.912 ( -8.593 3.802 0.000) 9.396 4.051 ( 0.921 -1.948 0.000) 2.154 4.338 ( -6.763 8.708 0.000) 11.026 4.409 ( 0.756 -2.899 0.000) 2.996 4.625 ( 2.795 -1.301 0.000) 3.083 4.755 ( -2.170 -4.505 0.000) 5.000 4.858 ( 0.422 8.257 0.000) 8.268 4.874 ( 3.672 -10.240 0.000) 10.879 4.975 ( -0.187 -2.405 0.000) 2.412 5.072 ( -0.659 7.007 0.000) 7.038 5.087 ( -6.005 -9.394 0.000) 11.149 5.115 ( -2.067 10.381 0.000) 10.585 5.640 ( 2.479 5.914 0.000) 6.413 5.663 ( 2.201 3.871 0.000) 4.453 5.842 ( -1.073 10.430 0.000) 10.485 5.869 ( 3.887 -0.434 0.000) 3.912 6.071 ( 0.435 10.217 0.000) 10.226 6.183 ( -2.799 1.209 0.000) 3.049 6.566 ( 2.741 -4.443 0.000) 5.221 6.764 ( -1.563 -5.442 0.000) 5.662 6.791 ( 8.569 -4.118 0.000) 9.507 7.085 ( -2.553 -5.537 0.000) 6.097 7.252 ( -0.777 3.711 0.000) 3.792 7.292 ( -5.200 5.452 0.000) 7.535 7.369 ( 8.168 3.967 0.000) 9.080 7.801 ( -3.972 -5.452 0.000) 6.745 7.929 ( -1.460 -3.610 0.000) 3.894 7.978 ( -0.088 -5.721 0.000) 5.721 8.195 ( -1.312 -2.412 0.000) 2.746 8.241 ( 0.519 -1.694 0.000) 1.771 8.473 ( 9.888 -9.435 0.000) 13.667 8.570 ( 3.040 0.973 0.000) 3.191 8.773 ( -2.592 -5.802 0.000) 6.354 8.784 ( 2.010 -14.958 0.000) 15.093 9.246 ( 1.108 6.278 0.000) 6.375 9.496 ( -10.524 9.906 0.000) 14.453 10.623 ( 3.392 8.460 0.000) 9.115 10.656 ( 3.040 3.397 0.000) 4.559 10.856 ( -5.271 6.119 0.000) 8.076 10.863 ( -5.188 2.227 0.000) 5.646 10.925 ( 17.031 -19.086 0.000) 25.580 11.234 ( 1.224 -15.641 0.000) 15.689 11.797 ( -3.116 4.907 0.000) 5.813 11.901 ( -4.207 2.789 0.000) 5.048 12.132 ( 4.149 -0.952 0.000) 4.256 12.134 ( 4.145 -3.863 0.000) 5.666 12.231 ( 4.967 2.046 0.000) 5.372 12.456 ( -6.479 4.269 0.000) 7.759 12.700 ( -4.549 -5.683 0.000) 7.279 12.814 ( -19.239 15.067 0.000) 24.437 13.485 ( 0.548 11.753 0.000) 11.766 13.510 ( -0.905 8.754 0.000) 8.801 15.397 ( 17.091 -26.123 0.000) 31.217 15.681 ( -1.843 -15.318 0.000) 15.428 18.626 ( 0.194 8.833 0.000) 8.835 18.655 ( -1.189 11.021 0.000) 11.085 18.777 ( 4.262 14.883 0.000) 15.481 19.401 ( -41.130 46.959 0.000) 62.424 20.346 ( 0.168 0.518 0.000) 0.545 20.394 ( -0.994 -1.760 0.000) 2.022 21.085 ( 5.305 -3.944 0.000) 6.610 21.473 ( -10.235 -3.367 0.000) 10.774 22.045 ( 7.957 0.935 0.000) 8.012 22.351 ( -5.328 0.533 0.000) 5.354 22.585 ( 1.791 -1.261 0.000) 2.190 22.626 ( 1.154 -4.342 0.000) 4.492 22.882 ( 5.864 0.397 0.000) 5.878 23.133 ( -3.587 1.991 0.000) 4.102 23.768 ( 35.759 -40.625 0.000) 54.121 24.266 ( -2.310 -10.903 0.000) 11.145 ======================= Grid point 7 (6/75) ======================= q-point: (-0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.329 ( -13.440 7.881 0.000) 15.580 1.329 ( 13.440 7.881 0.000) 15.580 1.379 ( -12.856 15.173 0.000) 19.887 1.379 ( 12.856 15.173 0.000) 19.887 2.563 ( -40.169 13.243 0.000) 42.295 2.563 ( 40.169 13.243 0.000) 42.295 2.759 ( -5.744 4.997 0.000) 7.613 2.759 ( 5.744 4.997 0.000) 7.613 3.134 ( -0.555 -7.573 0.000) 7.594 3.134 ( 0.555 -7.573 0.000) 7.594 3.511 ( -8.774 4.774 0.000) 9.989 3.511 ( 8.774 4.774 0.000) 9.989 3.664 ( -6.145 -1.725 0.000) 6.383 3.664 ( 6.145 -1.725 0.000) 6.383 3.980 ( -6.330 -1.720 0.000) 6.560 3.980 ( 6.330 -1.720 0.000) 6.560 4.352 ( -4.661 4.911 0.000) 6.771 4.352 ( 4.661 4.911 0.000) 6.771 4.695 ( -3.237 -6.813 0.000) 7.543 4.695 ( 3.237 -6.813 0.000) 7.543 4.894 ( -1.970 2.260 0.000) 2.998 4.894 ( 1.970 2.260 0.000) 2.998 4.986 ( -2.770 -7.842 0.000) 8.317 4.986 ( 2.770 -7.842 0.000) 8.317 5.076 ( -1.163 11.670 0.000) 11.728 5.076 ( 1.163 11.670 0.000) 11.728 5.688 ( -0.971 4.168 0.000) 4.280 5.688 ( 0.971 4.168 0.000) 4.280 5.851 ( -2.349 7.724 0.000) 8.073 5.851 ( 2.349 7.724 0.000) 8.073 6.122 ( -2.814 2.226 0.000) 3.588 6.122 ( 2.814 2.226 0.000) 3.588 6.677 ( -5.832 -5.241 0.000) 7.841 6.677 ( 5.832 -5.241 0.000) 7.841 6.978 ( -7.507 -5.559 0.000) 9.341 6.978 ( 7.507 -5.559 0.000) 9.341 7.238 ( -0.177 4.202 0.000) 4.206 7.238 ( 0.177 4.202 0.000) 4.206 7.590 ( -11.127 1.721 0.000) 11.259 7.590 ( 11.127 1.721 0.000) 11.259 7.961 ( -1.524 -6.039 0.000) 6.228 7.961 ( 1.524 -6.039 0.000) 6.228 8.213 ( -2.136 -0.413 0.000) 2.175 8.213 ( 2.136 -0.413 0.000) 2.175 8.642 ( -0.202 -7.500 0.000) 7.503 8.642 ( 0.202 -7.500 0.000) 7.503 8.735 ( -3.069 -10.887 0.000) 11.312 8.735 ( 3.069 -10.887 0.000) 11.312 9.310 ( -5.603 10.278 0.000) 11.706 9.310 ( 5.603 10.278 0.000) 11.706 10.726 ( -5.773 8.262 0.000) 10.079 10.726 ( 5.773 8.262 0.000) 10.079 10.746 ( -5.024 2.820 0.000) 5.761 10.746 ( 5.024 2.820 0.000) 5.761 11.183 ( -6.754 -18.774 0.000) 19.952 11.183 ( 6.754 -18.774 0.000) 19.952 11.794 ( -3.288 8.433 0.000) 9.051 11.794 ( 3.288 8.433 0.000) 9.051 12.193 ( -0.836 -1.536 0.000) 1.748 12.193 ( 0.836 -1.536 0.000) 1.748 12.350 ( -4.205 0.440 0.000) 4.228 12.350 ( 4.205 0.440 0.000) 4.228 12.622 ( -0.335 0.823 0.000) 0.888 12.622 ( 0.335 0.823 0.000) 0.888 13.498 ( -0.524 9.963 0.000) 9.977 13.498 ( 0.524 9.963 0.000) 9.977 15.610 ( -5.169 -19.188 0.000) 19.872 15.610 ( 5.169 -19.188 0.000) 19.872 18.635 ( -0.629 9.082 0.000) 9.104 18.635 ( 0.629 9.082 0.000) 9.104 18.926 ( -10.679 25.957 0.000) 28.068 18.926 ( 10.679 25.957 0.000) 28.068 20.368 ( -1.323 -1.221 0.000) 1.801 20.368 ( 1.323 -1.221 0.000) 1.801 21.249 ( -9.410 -3.513 0.000) 10.045 21.249 ( 9.410 -3.513 0.000) 10.045 22.212 ( -7.166 0.763 0.000) 7.207 22.212 ( 7.166 0.763 0.000) 7.207 22.618 ( -1.083 -1.921 0.000) 2.205 22.618 ( 1.083 -1.921 0.000) 2.205 23.022 ( -6.277 1.221 0.000) 6.395 23.022 ( 6.277 1.221 0.000) 6.395 24.166 ( -8.126 -19.556 0.000) 21.177 24.166 ( 8.126 -19.556 0.000) 21.177 ======================= Grid point 10 (7/75) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.032 ( 0.000 28.182 0.000) 28.182 1.111 ( 0.000 27.446 0.000) 27.446 1.862 ( 0.000 35.453 0.000) 35.453 2.187 ( 0.000 13.632 0.000) 13.632 2.477 ( 0.000 24.281 0.000) 24.281 2.544 ( 0.000 3.091 0.000) 3.091 2.763 ( 0.000 -8.061 0.000) 8.061 2.891 ( 0.000 -9.713 0.000) 9.713 2.937 ( 0.000 -12.171 0.000) 12.171 3.368 ( 0.000 -10.092 0.000) 10.092 3.519 ( 0.000 -7.165 0.000) 7.165 3.555 ( 0.000 13.739 0.000) 13.739 3.659 ( 0.000 6.454 0.000) 6.454 3.913 ( 0.000 7.194 0.000) 7.194 4.056 ( 0.000 3.842 0.000) 3.842 4.314 ( 0.000 11.281 0.000) 11.281 4.348 ( 0.000 1.904 0.000) 1.904 4.435 ( 0.000 -11.989 0.000) 11.989 4.556 ( 0.000 -9.117 0.000) 9.117 4.610 ( 0.000 -4.803 0.000) 4.803 4.636 ( 0.000 -8.156 0.000) 8.156 4.905 ( 0.000 -4.344 0.000) 4.344 4.969 ( 0.000 -9.828 0.000) 9.828 4.984 ( 0.000 1.563 0.000) 1.563 5.240 ( 0.000 16.331 0.000) 16.331 5.393 ( 0.000 14.750 0.000) 14.750 5.741 ( 0.000 6.458 0.000) 6.458 5.755 ( 0.000 7.717 0.000) 7.717 5.800 ( 0.000 5.415 0.000) 5.415 6.096 ( 0.000 12.027 0.000) 12.027 6.303 ( 0.000 7.087 0.000) 7.087 6.305 ( 0.000 6.889 0.000) 6.889 6.474 ( 0.000 -2.294 0.000) 2.294 6.608 ( 0.000 -2.586 0.000) 2.586 6.744 ( 0.000 -0.230 0.000) 0.230 6.978 ( 0.000 -8.800 0.000) 8.800 7.279 ( 0.000 -0.804 0.000) 0.804 7.453 ( 0.000 12.046 0.000) 12.046 7.463 ( 0.000 -0.642 0.000) 0.642 7.502 ( 0.000 -10.959 0.000) 10.959 7.811 ( 0.000 -11.300 0.000) 11.300 8.024 ( 0.000 -9.301 0.000) 9.301 8.086 ( 0.000 1.126 0.000) 1.126 8.128 ( 0.000 -6.775 0.000) 6.775 8.205 ( 0.000 -5.104 0.000) 5.104 8.584 ( 0.000 0.911 0.000) 0.911 8.618 ( 0.000 -3.297 0.000) 3.297 8.620 ( 0.000 -12.067 0.000) 12.067 9.378 ( 0.000 10.058 0.000) 10.058 9.757 ( 0.000 5.915 0.000) 5.915 10.442 ( 0.000 -8.589 0.000) 8.589 10.706 ( 0.000 -4.031 0.000) 4.031 10.732 ( 0.000 6.484 0.000) 6.484 10.931 ( 0.000 -6.133 0.000) 6.133 10.980 ( 0.000 2.283 0.000) 2.283 10.994 ( 0.000 3.355 0.000) 3.355 11.879 ( 0.000 1.982 0.000) 1.982 11.892 ( 0.000 -1.707 0.000) 1.707 12.000 ( 0.000 -5.602 0.000) 5.602 12.081 ( 0.000 1.444 0.000) 1.444 12.208 ( 0.000 1.056 0.000) 1.056 12.592 ( 0.000 -10.103 0.000) 10.103 12.666 ( 0.000 6.966 0.000) 6.966 13.190 ( 0.000 -6.211 0.000) 6.211 13.789 ( 0.000 10.634 0.000) 10.634 13.792 ( 0.000 18.793 0.000) 18.793 14.760 ( 0.000 -10.604 0.000) 10.604 15.362 ( 0.000 -19.408 0.000) 19.408 18.866 ( 0.000 15.416 0.000) 15.416 18.923 ( 0.000 12.276 0.000) 12.276 19.032 ( 0.000 18.473 0.000) 18.473 20.131 ( 0.000 -10.612 0.000) 10.612 20.363 ( 0.000 -1.995 0.000) 1.995 20.907 ( 0.000 -8.153 0.000) 8.153 21.173 ( 0.000 2.000 0.000) 2.000 21.387 ( 0.000 -2.910 0.000) 2.910 21.954 ( 0.000 2.068 0.000) 2.068 22.094 ( 0.000 -1.172 0.000) 1.172 22.432 ( 0.000 0.788 0.000) 0.788 22.530 ( 0.000 -1.560 0.000) 1.560 22.809 ( 0.000 0.213 0.000) 0.213 22.848 ( 0.000 -0.585 0.000) 0.585 23.243 ( 0.000 4.962 0.000) 4.962 24.067 ( 0.000 -13.453 0.000) 13.453 ======================= Grid point 11 (8/75) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.198 ( 13.807 22.989 0.000) 26.816 1.268 ( 14.414 22.409 0.000) 26.645 1.920 ( -10.736 11.465 0.000) 15.707 2.148 ( -19.443 15.678 0.000) 24.977 2.278 ( 22.172 29.955 0.000) 37.268 2.719 ( 6.332 4.917 0.000) 8.017 2.813 ( 2.771 -6.520 0.000) 7.084 2.931 ( 3.105 -7.953 0.000) 8.538 2.946 ( -0.144 -9.370 0.000) 9.371 3.255 ( -7.259 -3.412 0.000) 8.021 3.523 ( -1.365 11.354 0.000) 11.436 3.652 ( 6.748 -6.249 0.000) 9.198 3.668 ( 0.801 5.430 0.000) 5.489 3.812 ( -8.908 6.550 0.000) 11.057 4.060 ( -0.970 2.959 0.000) 3.114 4.084 ( -13.964 13.147 0.000) 19.179 4.400 ( -0.087 -3.227 0.000) 3.228 4.417 ( 3.458 2.796 0.000) 4.447 4.549 ( -0.488 -7.004 0.000) 7.021 4.606 ( -2.751 -8.332 0.000) 8.775 4.681 ( 4.775 -8.370 0.000) 9.636 4.898 ( 0.095 -4.638 0.000) 4.639 4.905 ( -4.557 -8.457 0.000) 9.606 4.966 ( -1.788 0.625 0.000) 1.895 5.283 ( 2.714 14.292 0.000) 14.548 5.373 ( -1.626 14.514 0.000) 14.605 5.757 ( 1.124 4.610 0.000) 4.745 5.761 ( 1.452 5.767 0.000) 5.947 5.913 ( 6.524 6.664 0.000) 9.326 6.082 ( -1.390 13.026 0.000) 13.100 6.256 ( -3.159 6.844 0.000) 7.538 6.292 ( -2.092 11.480 0.000) 11.669 6.467 ( 2.515 -5.170 0.000) 5.749 6.698 ( -3.864 -1.516 0.000) 4.151 6.700 ( 6.549 -4.640 0.000) 8.026 6.941 ( -3.041 -8.918 0.000) 9.422 7.266 ( -0.797 -1.482 0.000) 1.683 7.324 ( -4.732 -2.624 0.000) 5.411 7.519 ( 5.333 9.946 0.000) 11.285 7.669 ( 5.799 -7.834 0.000) 9.747 7.811 ( -0.226 -11.265 0.000) 11.267 7.860 ( -7.746 -3.300 0.000) 8.420 8.147 ( 2.308 -2.162 0.000) 3.163 8.215 ( 4.124 -1.794 0.000) 4.497 8.286 ( 6.349 -9.102 0.000) 11.098 8.553 ( -2.655 -6.191 0.000) 6.736 8.582 ( -2.623 -2.544 0.000) 3.653 8.606 ( -1.296 -10.798 0.000) 10.876 9.409 ( 2.936 10.622 0.000) 11.021 9.662 ( -6.972 8.521 0.000) 11.010 10.591 ( 9.403 -13.683 0.000) 16.602 10.728 ( 1.468 -7.156 0.000) 7.305 10.769 ( 3.625 5.034 0.000) 6.203 10.897 ( -2.171 2.625 0.000) 3.406 10.959 ( -1.710 4.064 0.000) 4.409 10.987 ( -1.318 -2.632 0.000) 2.944 11.872 ( -0.051 3.235 0.000) 3.235 11.903 ( 0.035 -1.163 0.000) 1.164 12.045 ( 4.792 -4.806 0.000) 6.787 12.147 ( 4.542 2.221 0.000) 5.056 12.247 ( 3.425 -0.501 0.000) 3.461 12.554 ( -2.161 -8.735 0.000) 8.998 12.560 ( -8.929 5.944 0.000) 10.726 12.935 ( -17.603 0.055 0.000) 17.603 13.746 ( -0.670 14.151 0.000) 14.167 13.784 ( -0.742 18.039 0.000) 18.054 14.980 ( 13.378 -18.251 0.000) 22.629 15.327 ( -3.273 -19.850 0.000) 20.118 18.862 ( -0.226 14.991 0.000) 14.993 18.888 ( -1.795 13.298 0.000) 13.419 19.138 ( 8.455 18.591 0.000) 20.424 19.903 ( -23.805 4.323 0.000) 24.194 20.359 ( -0.240 -1.221 0.000) 1.245 20.484 ( -16.537 15.379 0.000) 22.583 20.970 ( 5.727 -7.855 0.000) 9.721 21.378 ( -9.886 -6.321 0.000) 11.734 22.073 ( 7.864 1.993 0.000) 8.113 22.369 ( -4.894 1.296 0.000) 5.063 22.496 ( 8.789 -8.540 0.000) 12.255 22.551 ( 1.133 -2.179 0.000) 2.456 22.894 ( 6.740 0.826 0.000) 6.790 23.193 ( -4.430 4.265 0.000) 6.149 23.218 ( 30.696 -16.706 0.000) 34.947 24.000 ( -6.422 -15.354 0.000) 16.643 ======================= Grid point 12 (9/75) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.552 ( -14.645 15.130 0.000) 21.057 1.552 ( 14.645 15.130 0.000) 21.057 1.699 ( -18.162 16.423 0.000) 24.486 1.699 ( 18.162 16.423 0.000) 24.486 2.794 ( -7.070 -1.829 0.000) 7.303 2.794 ( 7.070 -1.829 0.000) 7.303 2.845 ( -7.992 -1.806 0.000) 8.193 2.845 ( 7.992 -1.806 0.000) 8.193 3.035 ( -8.851 11.749 0.000) 14.710 3.035 ( 8.851 11.749 0.000) 14.710 3.573 ( -7.602 3.562 0.000) 8.395 3.573 ( 7.602 3.562 0.000) 8.395 3.698 ( -1.635 2.424 0.000) 2.924 3.698 ( 1.635 2.424 0.000) 2.924 3.993 ( -3.588 5.086 0.000) 6.224 3.993 ( 3.588 5.086 0.000) 6.224 4.444 ( -1.830 3.474 0.000) 3.927 4.444 ( 1.830 3.474 0.000) 3.927 4.549 ( -1.171 -8.159 0.000) 8.243 4.549 ( 1.171 -8.159 0.000) 8.243 4.793 ( -5.410 -8.450 0.000) 10.033 4.793 ( 5.410 -8.450 0.000) 10.033 4.922 ( -1.877 -2.662 0.000) 3.257 4.922 ( 1.877 -2.662 0.000) 3.257 5.333 ( -1.976 13.871 0.000) 14.011 5.333 ( 1.976 13.871 0.000) 14.011 5.779 ( -0.247 4.086 0.000) 4.093 5.779 ( 0.247 4.086 0.000) 4.093 6.025 ( -3.864 10.565 0.000) 11.249 6.025 ( 3.864 10.565 0.000) 11.249 6.233 ( -1.666 9.208 0.000) 9.357 6.233 ( 1.666 9.208 0.000) 9.357 6.585 ( -6.319 -3.624 0.000) 7.284 6.585 ( 6.319 -3.624 0.000) 7.284 6.844 ( -5.911 -7.737 0.000) 9.736 6.844 ( 5.911 -7.737 0.000) 9.736 7.264 ( -1.013 -1.995 0.000) 2.238 7.264 ( 1.013 -1.995 0.000) 2.238 7.653 ( -6.232 4.676 0.000) 7.791 7.653 ( 6.232 4.676 0.000) 7.791 7.794 ( -1.166 -10.812 0.000) 10.875 7.794 ( 1.166 -10.812 0.000) 10.875 8.218 ( -3.067 1.123 0.000) 3.266 8.218 ( 3.067 1.123 0.000) 3.266 8.442 ( -7.027 -11.855 0.000) 13.781 8.442 ( 7.027 -11.855 0.000) 13.781 8.571 ( -1.391 -6.658 0.000) 6.802 8.571 ( 1.391 -6.658 0.000) 6.802 9.510 ( -6.192 10.867 0.000) 12.507 9.510 ( 6.192 10.867 0.000) 12.507 10.724 ( -2.753 -12.398 0.000) 12.700 10.724 ( 2.753 -12.398 0.000) 12.700 10.864 ( -2.307 3.490 0.000) 4.183 10.864 ( 2.307 3.490 0.000) 4.183 10.937 ( -1.478 1.648 0.000) 2.214 10.937 ( 1.478 1.648 0.000) 2.214 11.886 ( -1.154 2.138 0.000) 2.430 11.886 ( 1.154 2.138 0.000) 2.430 12.173 ( -4.409 -1.796 0.000) 4.760 12.173 ( 4.409 -1.796 0.000) 4.760 12.353 ( -7.811 1.147 0.000) 7.895 12.353 ( 7.811 1.147 0.000) 7.895 12.619 ( -9.720 -1.282 0.000) 9.804 12.619 ( 9.720 -1.282 0.000) 9.804 13.760 ( -1.249 16.203 0.000) 16.251 13.760 ( 1.249 16.203 0.000) 16.251 15.211 ( -7.649 -20.605 0.000) 21.979 15.211 ( 7.649 -20.605 0.000) 21.979 18.863 ( -0.459 14.097 0.000) 14.105 18.863 ( 0.459 14.097 0.000) 14.105 19.409 ( -17.324 19.423 0.000) 26.026 19.409 ( 17.324 19.423 0.000) 26.026 20.362 ( -1.000 1.998 0.000) 2.234 20.362 ( 1.000 1.998 0.000) 2.234 21.146 ( -10.024 -7.090 0.000) 12.278 21.146 ( 10.024 -7.090 0.000) 12.278 22.238 ( -6.923 1.951 0.000) 7.193 22.238 ( 6.923 1.951 0.000) 7.193 22.562 ( -0.410 -3.822 0.000) 3.844 22.562 ( 0.410 -3.822 0.000) 3.844 23.059 ( -7.505 2.560 0.000) 7.929 23.059 ( 7.505 2.560 0.000) 7.929 23.757 ( -16.965 -20.093 0.000) 26.297 23.757 ( 16.965 -20.093 0.000) 26.297 ======================= Grid point 15 (10/75) ======================= q-point: ( 0.00 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.572 ( 0.000 27.157 0.000) 27.157 1.620 ( 0.000 24.872 0.000) 24.872 2.204 ( 0.000 7.009 0.000) 7.009 2.444 ( 0.000 -4.442 0.000) 4.442 2.464 ( 0.000 -14.888 0.000) 14.888 2.606 ( 0.000 -8.226 0.000) 8.226 2.806 ( 0.000 2.227 0.000) 2.227 2.865 ( 0.000 14.102 0.000) 14.102 2.957 ( 0.000 26.219 0.000) 26.219 3.185 ( 0.000 -7.321 0.000) 7.321 3.373 ( 0.000 -7.863 0.000) 7.863 3.718 ( 0.000 -0.623 0.000) 0.623 3.801 ( 0.000 10.367 0.000) 10.367 4.053 ( 0.000 7.258 0.000) 7.258 4.100 ( 0.000 -5.415 0.000) 5.415 4.243 ( 0.000 -6.451 0.000) 6.451 4.319 ( 0.000 -8.792 0.000) 8.792 4.351 ( 0.000 -4.962 0.000) 4.962 4.538 ( 0.000 -1.301 0.000) 1.301 4.544 ( 0.000 11.792 0.000) 11.792 4.548 ( 0.000 1.978 0.000) 1.978 4.785 ( 0.000 -7.963 0.000) 7.963 4.809 ( 0.000 -6.720 0.000) 6.720 4.944 ( 0.000 -5.261 0.000) 5.261 5.598 ( 0.000 17.511 0.000) 17.511 5.646 ( 0.000 11.175 0.000) 11.175 5.854 ( 0.000 3.755 0.000) 3.755 5.864 ( 0.000 2.277 0.000) 2.277 5.965 ( 0.000 10.254 0.000) 10.254 6.278 ( 0.000 -5.650 0.000) 5.650 6.306 ( 0.000 10.447 0.000) 10.447 6.513 ( 0.000 13.622 0.000) 13.622 6.548 ( 0.000 5.793 0.000) 5.793 6.587 ( 0.000 0.569 0.000) 0.569 6.727 ( 0.000 -5.643 0.000) 5.643 6.820 ( 0.000 -3.269 0.000) 3.269 7.263 ( 0.000 0.016 0.000) 0.016 7.269 ( 0.000 -11.921 0.000) 11.921 7.366 ( 0.000 -9.859 0.000) 9.859 7.558 ( 0.000 -13.200 0.000) 13.200 7.705 ( 0.000 12.838 0.000) 12.838 7.916 ( 0.000 -0.635 0.000) 0.635 8.022 ( 0.000 -4.053 0.000) 4.053 8.063 ( 0.000 -3.539 0.000) 3.539 8.127 ( 0.000 -2.636 0.000) 2.636 8.360 ( 0.000 -14.009 0.000) 14.009 8.577 ( 0.000 -0.785 0.000) 0.785 8.590 ( 0.000 -0.229 0.000) 0.229 9.628 ( 0.000 15.643 0.000) 15.643 9.898 ( 0.000 8.476 0.000) 8.476 10.264 ( 0.000 -9.592 0.000) 9.592 10.383 ( 0.000 -21.177 0.000) 21.177 10.861 ( 0.000 6.357 0.000) 6.357 11.002 ( 0.000 -0.240 0.000) 0.240 11.003 ( 0.000 5.418 0.000) 5.418 11.050 ( 0.000 2.176 0.000) 2.176 11.861 ( 0.000 -1.251 0.000) 1.251 11.904 ( 0.000 -3.958 0.000) 3.958 11.946 ( 0.000 5.032 0.000) 5.032 12.101 ( 0.000 0.180 0.000) 0.180 12.224 ( 0.000 0.737 0.000) 0.737 12.390 ( 0.000 -9.861 0.000) 9.861 12.805 ( 0.000 7.157 0.000) 7.157 13.068 ( 0.000 -6.385 0.000) 6.385 14.013 ( 0.000 12.464 0.000) 12.464 14.178 ( 0.000 20.565 0.000) 20.565 14.528 ( 0.000 -13.074 0.000) 13.074 14.975 ( 0.000 -20.321 0.000) 20.321 19.167 ( 0.000 11.951 0.000) 11.951 19.199 ( 0.000 18.344 0.000) 18.344 19.314 ( 0.000 8.806 0.000) 8.806 19.880 ( 0.000 -15.108 0.000) 15.108 20.363 ( 0.000 3.109 0.000) 3.109 20.717 ( 0.000 -11.131 0.000) 11.131 21.217 ( 0.000 2.575 0.000) 2.575 21.329 ( 0.000 -3.045 0.000) 3.045 21.995 ( 0.000 2.097 0.000) 2.097 22.068 ( 0.000 -1.588 0.000) 1.588 22.450 ( 0.000 1.074 0.000) 1.074 22.500 ( 0.000 -1.500 0.000) 1.500 22.815 ( 0.000 0.386 0.000) 0.386 22.836 ( 0.000 -0.645 0.000) 0.645 23.368 ( 0.000 8.023 0.000) 8.023 23.798 ( 0.000 -13.666 0.000) 13.666 ======================= Grid point 16 (11/75) ======================= q-point: ( 0.25 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.666 ( 8.135 24.499 0.000) 25.814 1.708 ( 8.683 22.623 0.000) 24.232 2.145 ( -8.068 11.974 0.000) 14.439 2.389 ( -13.543 6.879 0.000) 15.190 2.465 ( 5.403 -11.142 0.000) 12.383 2.565 ( -3.200 -12.509 0.000) 12.912 2.628 ( 0.210 -11.676 0.000) 11.678 2.859 ( -8.923 -6.614 0.000) 11.107 3.140 ( 15.280 27.852 0.000) 31.768 3.265 ( 9.226 5.986 0.000) 10.998 3.537 ( 9.375 -5.981 0.000) 11.120 3.701 ( -2.346 3.768 0.000) 4.439 3.764 ( -2.264 6.307 0.000) 6.701 3.971 ( -7.177 9.834 0.000) 12.175 4.122 ( 1.482 0.019 0.000) 1.483 4.264 ( 2.458 -10.225 0.000) 10.516 4.339 ( -7.238 5.549 0.000) 9.121 4.382 ( 5.114 -6.298 0.000) 8.112 4.406 ( -4.390 -0.715 0.000) 4.448 4.551 ( -1.025 5.069 0.000) 5.172 4.567 ( 2.609 -2.165 0.000) 3.390 4.766 ( -3.961 -5.912 0.000) 7.116 4.790 ( 0.695 -6.936 0.000) 6.971 4.904 ( -3.453 -6.398 0.000) 7.271 5.586 ( -0.693 15.175 0.000) 15.191 5.616 ( -1.916 10.057 0.000) 10.238 5.810 ( -1.475 0.815 0.000) 1.685 5.849 ( -0.749 2.088 0.000) 2.218 6.094 ( 7.610 9.878 0.000) 12.470 6.312 ( 0.126 10.603 0.000) 10.603 6.363 ( 6.507 -4.468 0.000) 7.893 6.453 ( -4.274 11.860 0.000) 12.606 6.508 ( -2.111 9.036 0.000) 9.279 6.633 ( 3.116 -1.823 0.000) 3.610 6.699 ( -3.594 -0.165 0.000) 3.598 6.768 ( -3.198 -6.471 0.000) 7.218 7.211 ( -2.195 -6.959 0.000) 7.296 7.233 ( -2.164 -0.563 0.000) 2.236 7.460 ( 4.791 -13.787 0.000) 14.596 7.556 ( -0.305 -13.903 0.000) 13.906 7.721 ( 1.682 10.269 0.000) 10.406 7.858 ( -3.732 3.469 0.000) 5.095 8.095 ( 5.519 -6.652 0.000) 8.643 8.126 ( 3.607 -7.381 0.000) 8.215 8.158 ( 3.095 -0.656 0.000) 3.164 8.388 ( 2.444 -10.678 0.000) 10.954 8.484 ( -7.227 0.060 0.000) 7.228 8.554 ( -3.577 -1.710 0.000) 3.965 9.661 ( 2.971 15.392 0.000) 15.676 9.848 ( -3.993 10.725 0.000) 11.444 10.326 ( 4.183 -13.387 0.000) 14.025 10.392 ( 0.636 -20.573 0.000) 20.582 10.882 ( 1.969 5.761 0.000) 6.089 11.003 ( -0.545 4.621 0.000) 4.653 11.004 ( 0.218 0.433 0.000) 0.485 11.021 ( -2.022 2.629 0.000) 3.317 11.883 ( 1.671 -0.456 0.000) 1.732 11.946 ( -0.284 4.973 0.000) 4.981 11.958 ( 4.961 -4.018 0.000) 6.384 12.183 ( 5.559 -2.338 0.000) 6.030 12.224 ( -0.140 1.312 0.000) 1.320 12.393 ( 2.783 -7.001 0.000) 7.534 12.678 ( -10.522 6.125 0.000) 12.175 12.888 ( -14.027 -4.097 0.000) 14.614 14.032 ( 2.221 15.256 0.000) 15.416 14.156 ( -1.931 19.940 0.000) 20.033 14.649 ( 8.610 -16.447 0.000) 18.565 14.937 ( -3.428 -20.195 0.000) 20.484 19.154 ( -0.533 13.368 0.000) 13.378 19.183 ( -1.237 17.492 0.000) 17.536 19.394 ( 6.679 6.166 0.000) 9.090 19.794 ( -7.670 -11.553 0.000) 13.867 20.388 ( 2.484 5.209 0.000) 5.771 20.785 ( 6.145 -11.058 0.000) 12.651 20.798 ( -20.430 14.727 0.000) 25.185 21.233 ( -11.246 -8.601 0.000) 14.158 22.124 ( 8.485 3.340 0.000) 9.119 22.331 ( 11.983 -7.719 0.000) 14.254 22.402 ( -3.828 2.160 0.000) 4.395 22.503 ( -0.248 -2.686 0.000) 2.698 22.915 ( 8.268 1.387 0.000) 8.384 23.023 ( 17.096 -5.614 0.000) 17.994 23.302 ( -5.903 7.046 0.000) 9.192 23.709 ( -8.256 -14.015 0.000) 16.266 ======================= Grid point 17 (12/75) ======================= q-point: (-0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.887 ( -9.239 18.633 0.000) 20.798 1.887 ( 9.239 18.633 0.000) 20.798 2.019 ( -14.355 16.805 0.000) 22.102 2.019 ( 14.355 16.805 0.000) 22.102 2.594 ( -2.040 -16.185 0.000) 16.313 2.594 ( 2.040 -16.185 0.000) 16.313 2.645 ( -9.111 -12.900 0.000) 15.793 2.645 ( 9.111 -12.900 0.000) 15.793 3.410 ( -0.700 16.500 0.000) 16.515 3.410 ( 0.700 16.500 0.000) 16.515 3.688 ( -2.043 -0.382 0.000) 2.079 3.688 ( 2.043 -0.382 0.000) 2.079 3.738 ( -8.243 11.759 0.000) 14.360 3.738 ( 8.243 11.759 0.000) 14.360 4.161 ( -3.828 10.028 0.000) 10.734 4.161 ( 3.828 10.028 0.000) 10.734 4.348 ( -3.884 -11.259 0.000) 11.910 4.348 ( 3.884 -11.259 0.000) 11.910 4.501 ( -4.342 0.415 0.000) 4.361 4.501 ( 4.342 0.415 0.000) 4.361 4.651 ( -5.312 -4.996 0.000) 7.292 4.651 ( 5.312 -4.996 0.000) 7.292 4.827 ( -2.826 -6.525 0.000) 7.111 4.827 ( 2.826 -6.525 0.000) 7.111 5.584 ( -0.712 11.456 0.000) 11.478 5.584 ( 0.712 11.456 0.000) 11.478 5.819 ( -1.590 -0.255 0.000) 1.611 5.819 ( 1.590 -0.255 0.000) 1.611 6.249 ( -6.123 11.080 0.000) 12.660 6.249 ( 6.123 11.080 0.000) 12.660 6.417 ( -1.202 6.240 0.000) 6.354 6.417 ( 1.202 6.240 0.000) 6.354 6.570 ( -7.104 3.710 0.000) 8.014 6.570 ( 7.104 3.710 0.000) 8.014 6.704 ( -3.120 -5.736 0.000) 6.529 6.704 ( 3.120 -5.736 0.000) 6.529 7.196 ( -0.747 -2.920 0.000) 3.014 7.196 ( 0.747 -2.920 0.000) 3.014 7.533 ( -2.007 -14.704 0.000) 14.840 7.533 ( 2.007 -14.704 0.000) 14.840 7.779 ( -3.376 7.239 0.000) 7.987 7.779 ( 3.376 7.239 0.000) 7.987 8.166 ( -0.433 -10.944 0.000) 10.953 8.166 ( 0.433 -10.944 0.000) 10.953 8.298 ( -8.811 1.910 0.000) 9.016 8.298 ( 8.811 1.910 0.000) 9.016 8.461 ( -4.192 -4.950 0.000) 6.487 8.461 ( 4.192 -4.950 0.000) 6.487 9.748 ( -4.677 13.923 0.000) 14.687 9.748 ( 4.677 13.923 0.000) 14.687 10.391 ( -1.304 -18.282 0.000) 18.329 10.391 ( 1.304 -18.282 0.000) 18.329 10.943 ( -3.403 4.284 0.000) 5.471 10.943 ( 3.403 4.284 0.000) 5.471 11.009 ( -0.159 2.276 0.000) 2.281 11.009 ( 0.159 2.276 0.000) 2.281 11.923 ( -1.733 2.512 0.000) 3.052 11.923 ( 1.733 2.512 0.000) 3.052 12.099 ( -7.090 -5.254 0.000) 8.825 12.099 ( 7.090 -5.254 0.000) 8.825 12.413 ( -12.157 4.376 0.000) 12.920 12.413 ( 12.157 4.376 0.000) 12.920 12.575 ( -12.755 -3.162 0.000) 13.141 12.575 ( 12.755 -3.162 0.000) 13.141 14.098 ( -3.219 18.175 0.000) 18.457 14.098 ( 3.219 18.175 0.000) 18.457 14.825 ( -6.833 -19.363 0.000) 20.534 14.825 ( 6.833 -19.363 0.000) 20.534 19.157 ( -0.865 15.545 0.000) 15.569 19.157 ( 0.865 15.545 0.000) 15.569 19.584 ( -10.185 -1.168 0.000) 10.252 19.584 ( 10.185 -1.168 0.000) 10.252 20.494 ( -8.187 11.384 0.000) 14.022 20.494 ( 8.187 11.384 0.000) 14.022 20.975 ( -10.953 -10.509 0.000) 15.179 20.975 ( 10.953 -10.509 0.000) 15.179 22.290 ( -6.416 3.538 0.000) 7.327 22.290 ( 6.416 3.538 0.000) 7.327 22.473 ( -2.919 -5.118 0.000) 5.892 22.473 ( 2.919 -5.118 0.000) 5.892 23.125 ( -9.771 4.369 0.000) 10.703 23.125 ( 9.771 4.369 0.000) 10.703 23.433 ( -16.978 -13.184 0.000) 21.496 23.433 ( 16.978 -13.184 0.000) 21.496 ======================= Grid point 20 (13/75) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.060 ( 0.000 -19.514 0.000) 19.514 2.060 ( 0.000 19.514 0.000) 19.514 2.069 ( 0.000 -23.777 0.000) 23.777 2.069 ( 0.000 23.777 0.000) 23.777 2.449 ( 0.000 -7.415 0.000) 7.415 2.449 ( 0.000 7.415 0.000) 7.415 2.915 ( 0.000 -6.168 0.000) 6.168 2.915 ( 0.000 6.168 0.000) 6.168 3.212 ( 0.000 -8.297 0.000) 8.297 3.212 ( 0.000 8.297 0.000) 8.297 3.511 ( 0.000 -23.711 0.000) 23.711 3.511 ( 0.000 23.711 0.000) 23.711 3.925 ( 0.000 -4.760 0.000) 4.760 3.925 ( 0.000 4.760 0.000) 4.760 4.203 ( 0.000 -8.310 0.000) 8.310 4.203 ( 0.000 8.310 0.000) 8.310 4.228 ( 0.000 -3.859 0.000) 3.859 4.228 ( 0.000 3.859 0.000) 3.859 4.617 ( 0.000 -8.255 0.000) 8.255 4.617 ( 0.000 8.255 0.000) 8.255 4.644 ( 0.000 -4.815 0.000) 4.815 4.644 ( 0.000 4.815 0.000) 4.815 4.800 ( 0.000 -8.321 0.000) 8.321 4.800 ( 0.000 8.321 0.000) 8.321 5.822 ( 0.000 -6.326 0.000) 6.326 5.822 ( 0.000 6.326 0.000) 6.326 5.837 ( 0.000 -6.348 0.000) 6.348 5.837 ( 0.000 6.348 0.000) 6.348 6.146 ( 0.000 -8.030 0.000) 8.030 6.146 ( 0.000 8.030 0.000) 8.030 6.525 ( 0.000 -11.878 0.000) 11.878 6.525 ( 0.000 11.878 0.000) 11.878 6.607 ( 0.000 -0.074 0.000) 0.074 6.607 ( 0.000 0.074 0.000) 0.074 6.763 ( 0.000 -9.338 0.000) 9.338 6.763 ( 0.000 9.338 0.000) 9.338 7.171 ( 0.000 -5.590 0.000) 5.590 7.171 ( 0.000 5.590 0.000) 5.590 7.334 ( 0.000 -8.242 0.000) 8.242 7.334 ( 0.000 8.242 0.000) 8.242 7.930 ( 0.000 -8.108 0.000) 8.108 7.930 ( 0.000 8.108 0.000) 8.108 7.972 ( 0.000 -4.938 0.000) 4.938 7.972 ( 0.000 4.938 0.000) 4.938 8.139 ( 0.000 -5.990 0.000) 5.990 8.139 ( 0.000 5.990 0.000) 5.990 8.579 ( 0.000 -0.652 0.000) 0.652 8.579 ( 0.000 0.652 0.000) 0.652 9.977 ( 0.000 -19.989 0.000) 19.989 9.977 ( 0.000 19.989 0.000) 19.989 10.076 ( 0.000 -9.636 0.000) 9.636 10.076 ( 0.000 9.636 0.000) 9.636 10.963 ( 0.000 -3.831 0.000) 3.831 10.963 ( 0.000 3.831 0.000) 3.831 11.065 ( 0.000 -0.971 0.000) 0.971 11.065 ( 0.000 0.971 0.000) 0.971 11.856 ( 0.000 -0.954 0.000) 0.954 11.856 ( 0.000 0.954 0.000) 0.954 12.057 ( 0.000 -5.135 0.000) 5.135 12.057 ( 0.000 5.135 0.000) 5.135 12.254 ( 0.000 -3.451 0.000) 3.451 12.254 ( 0.000 3.451 0.000) 3.451 12.940 ( 0.000 -6.816 0.000) 6.816 12.940 ( 0.000 6.816 0.000) 6.816 14.267 ( 0.000 -13.532 0.000) 13.532 14.267 ( 0.000 13.532 0.000) 13.532 14.578 ( 0.000 -20.604 0.000) 20.604 14.578 ( 0.000 20.604 0.000) 20.604 19.344 ( 0.000 -5.053 0.000) 5.053 19.344 ( 0.000 5.053 0.000) 5.053 19.556 ( 0.000 -17.987 0.000) 17.987 19.556 ( 0.000 17.987 0.000) 17.987 20.499 ( 0.000 -10.274 0.000) 10.274 20.499 ( 0.000 10.274 0.000) 10.274 21.271 ( 0.000 -2.893 0.000) 2.893 21.271 ( 0.000 2.893 0.000) 2.893 22.034 ( 0.000 -1.895 0.000) 1.895 22.034 ( 0.000 1.895 0.000) 1.895 22.473 ( 0.000 -1.293 0.000) 1.293 22.473 ( 0.000 1.293 0.000) 1.293 22.824 ( 0.000 -0.555 0.000) 0.555 22.824 ( 0.000 0.555 0.000) 0.555 23.555 ( 0.000 -11.225 0.000) 11.225 23.555 ( 0.000 11.225 0.000) 11.225 ======================= Grid point 22 (14/75) ======================= q-point: ( 0.25 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.123 ( 4.675 -22.124 0.000) 22.612 2.123 ( 4.675 22.124 0.000) 22.612 2.126 ( 6.231 -19.776 0.000) 20.734 2.126 ( 6.231 19.776 0.000) 20.734 2.395 ( -4.620 -11.998 0.000) 12.857 2.395 ( -4.620 11.998 0.000) 12.857 2.666 ( -15.543 -11.389 0.000) 19.269 2.666 ( -15.543 11.389 0.000) 19.269 3.409 ( 11.203 -7.371 0.000) 13.410 3.409 ( 11.203 7.371 0.000) 13.410 3.621 ( 6.891 -15.758 0.000) 17.199 3.621 ( 6.891 15.758 0.000) 17.199 3.906 ( 0.544 -11.308 0.000) 11.321 3.906 ( 0.544 11.308 0.000) 11.321 4.176 ( -2.768 -10.856 0.000) 11.204 4.176 ( -2.768 10.856 0.000) 11.204 4.268 ( 3.325 -6.096 0.000) 6.944 4.268 ( 3.325 6.096 0.000) 6.944 4.581 ( -6.784 -6.712 0.000) 9.544 4.581 ( -6.784 6.712 0.000) 9.544 4.638 ( 1.887 -7.726 0.000) 7.953 4.638 ( 1.887 7.726 0.000) 7.953 4.753 ( -3.120 -7.260 0.000) 7.902 4.753 ( -3.120 7.260 0.000) 7.902 5.766 ( -2.542 -5.362 0.000) 5.934 5.766 ( -2.542 5.362 0.000) 5.934 5.808 ( -2.346 -6.820 0.000) 7.212 5.808 ( -2.346 6.820 0.000) 7.212 6.258 ( 7.636 -6.826 0.000) 10.242 6.258 ( 7.636 6.826 0.000) 10.242 6.499 ( -2.458 -8.197 0.000) 8.558 6.499 ( -2.458 8.197 0.000) 8.558 6.616 ( 0.867 -1.673 0.000) 1.884 6.616 ( 0.867 1.673 0.000) 1.884 6.720 ( -3.314 -5.574 0.000) 6.485 6.720 ( -3.314 5.574 0.000) 6.485 7.204 ( 2.474 -9.083 0.000) 9.414 7.204 ( 2.474 9.083 0.000) 9.414 7.312 ( -1.869 -9.470 0.000) 9.653 7.312 ( -1.869 9.470 0.000) 9.653 7.920 ( 0.228 -10.105 0.000) 10.108 7.920 ( 0.228 10.105 0.000) 10.108 7.971 ( -0.316 -7.600 0.000) 7.607 7.971 ( -0.316 7.600 0.000) 7.607 8.222 ( 6.211 -6.148 0.000) 8.740 8.222 ( 6.211 6.148 0.000) 8.740 8.514 ( -5.445 -2.228 0.000) 5.883 8.514 ( -5.445 2.228 0.000) 5.883 10.000 ( 1.973 -19.292 0.000) 19.392 10.000 ( 1.973 19.292 0.000) 19.392 10.074 ( -0.426 -12.487 0.000) 12.494 10.074 ( -0.426 12.487 0.000) 12.494 10.974 ( 1.095 -3.426 0.000) 3.597 10.974 ( 1.095 3.426 0.000) 3.597 11.048 ( -1.459 -0.305 0.000) 1.490 11.048 ( -1.459 0.305 0.000) 1.490 11.897 ( 3.626 -2.011 0.000) 4.146 11.897 ( 3.626 2.011 0.000) 4.146 12.067 ( -0.823 -7.114 0.000) 7.161 12.067 ( -0.823 7.114 0.000) 7.161 12.291 ( 5.127 -4.146 0.000) 6.594 12.291 ( 5.127 4.146 0.000) 6.594 12.792 ( -12.008 -5.560 0.000) 13.233 12.792 ( -12.008 5.560 0.000) 13.233 14.335 ( 5.307 -15.938 0.000) 16.799 14.335 ( 5.307 15.938 0.000) 16.799 14.546 ( -2.873 -20.178 0.000) 20.382 14.546 ( -2.873 20.178 0.000) 20.382 19.369 ( 2.197 -7.625 0.000) 7.935 19.369 ( 2.197 7.625 0.000) 7.935 19.517 ( -3.235 -16.349 0.000) 16.666 19.517 ( -3.235 16.349 0.000) 16.666 20.560 ( 5.548 -11.407 0.000) 12.685 20.560 ( 5.548 11.407 0.000) 12.685 21.045 ( -15.171 -10.973 0.000) 18.724 21.045 ( -15.171 10.973 0.000) 18.724 22.206 ( 10.214 -5.225 0.000) 11.473 22.206 ( 10.214 5.225 0.000) 11.473 22.450 ( -2.119 -2.706 0.000) 3.437 22.450 ( -2.119 2.706 0.000) 3.437 22.951 ( 11.021 -2.473 0.000) 11.295 22.951 ( 11.021 2.473 0.000) 11.295 23.471 ( -7.580 -10.483 0.000) 12.937 23.471 ( -7.580 10.483 0.000) 12.937 ======================= Grid point 24 (15/75) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.247 ( -4.797 -16.905 0.000) 17.572 2.247 ( 4.797 -16.905 0.000) 17.572 2.247 ( -4.797 16.905 0.000) 17.572 2.247 ( 4.797 16.905 0.000) 17.572 2.354 ( -10.853 -15.094 0.000) 18.590 2.354 ( 10.853 -15.094 0.000) 18.590 2.354 ( -10.853 15.094 0.000) 18.590 2.354 ( 10.853 15.094 0.000) 18.590 3.613 ( -6.718 -6.282 0.000) 9.198 3.613 ( 6.718 -6.282 0.000) 9.198 3.613 ( -6.718 6.282 0.000) 9.198 3.613 ( 6.718 6.282 0.000) 9.198 4.053 ( -9.071 -16.609 0.000) 18.925 4.053 ( 9.071 -16.609 0.000) 18.925 4.053 ( -9.071 16.609 0.000) 18.925 4.053 ( 9.071 16.609 0.000) 18.925 4.385 ( -8.226 -10.164 0.000) 13.076 4.385 ( 8.226 -10.164 0.000) 13.076 4.385 ( -8.226 10.164 0.000) 13.076 4.385 ( 8.226 10.164 0.000) 13.076 4.691 ( -2.685 -6.695 0.000) 7.213 4.691 ( 2.685 -6.695 0.000) 7.213 4.691 ( -2.685 6.695 0.000) 7.213 4.691 ( 2.685 6.695 0.000) 7.213 5.758 ( -1.572 -6.167 0.000) 6.365 5.758 ( 1.572 -6.167 0.000) 6.365 5.758 ( -1.572 6.167 0.000) 6.365 5.758 ( 1.572 6.167 0.000) 6.365 6.411 ( -5.716 -5.255 0.000) 7.765 6.411 ( 5.716 -5.255 0.000) 7.765 6.411 ( -5.716 5.255 0.000) 7.765 6.411 ( 5.716 5.256 0.000) 7.765 6.651 ( -2.486 -1.606 0.000) 2.959 6.651 ( 2.486 -1.606 0.000) 2.959 6.651 ( -2.486 1.606 0.000) 2.959 6.651 ( 2.486 1.606 0.000) 2.959 7.261 ( -2.587 -10.867 0.000) 11.171 7.261 ( 2.587 -10.867 0.000) 11.171 7.261 ( -2.587 10.867 0.000) 11.171 7.261 ( 2.587 10.867 0.000) 11.171 7.948 ( -1.707 -10.275 0.000) 10.415 7.948 ( 1.707 -10.275 0.000) 10.415 7.948 ( -1.707 10.275 0.000) 10.415 7.948 ( 1.707 10.275 0.000) 10.415 8.371 ( -7.075 -4.436 0.000) 8.351 8.371 ( 7.075 -4.436 0.000) 8.351 8.371 ( -7.075 4.436 0.000) 8.351 8.371 ( 7.075 4.436 0.000) 8.351 10.048 ( -1.974 -16.812 0.000) 16.928 10.048 ( 1.974 -16.812 0.000) 16.928 10.048 ( -1.974 16.812 0.000) 16.928 10.048 ( 1.974 16.812 0.000) 16.928 11.009 ( -1.916 -2.068 0.000) 2.819 11.009 ( 1.916 -2.068 0.000) 2.819 11.009 ( -1.916 2.068 0.000) 2.819 11.009 ( 1.916 2.068 0.000) 2.819 11.996 ( -4.768 -4.879 0.000) 6.821 11.996 ( 4.768 -4.879 0.000) 6.821 11.996 ( -4.768 4.879 0.000) 6.821 11.996 ( 4.768 4.879 0.000) 6.821 12.501 ( -12.961 -4.372 0.000) 13.678 12.501 ( -12.961 4.372 0.000) 13.678 12.501 ( 12.961 -4.372 0.000) 13.678 12.501 ( 12.961 4.372 0.000) 13.678 14.456 ( -5.181 -18.750 0.000) 19.453 14.456 ( 5.181 -18.750 0.000) 19.453 14.456 ( -5.181 18.750 0.000) 19.453 14.456 ( 5.181 18.750 0.000) 19.453 19.436 ( -3.744 -12.266 0.000) 12.825 19.436 ( 3.744 -12.266 0.000) 12.825 19.436 ( -3.744 12.266 0.000) 12.825 19.436 ( 3.744 12.266 0.000) 12.825 20.744 ( -11.385 -13.076 0.000) 17.338 20.744 ( 11.385 -13.076 0.000) 17.338 20.744 ( -11.385 13.076 0.000) 17.338 20.744 ( 11.385 13.076 0.000) 17.338 22.373 ( -5.205 -4.920 0.000) 7.162 22.373 ( 5.205 -4.920 0.000) 7.162 22.373 ( -5.205 4.920 0.000) 7.162 22.373 ( 5.205 4.920 0.000) 7.162 23.237 ( -13.225 -7.531 0.000) 15.219 23.237 ( 13.225 -7.531 0.000) 15.219 23.237 ( -13.225 7.531 0.000) 15.219 23.237 ( 13.225 7.531 0.000) 15.219 ======================= Grid point 45 (16/75) ======================= q-point: ( 0.00 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.566 ( 0.000 0.000 26.646) 26.646 0.612 ( 0.000 0.000 28.482) 28.482 1.080 ( 0.000 0.000 49.418) 49.418 1.812 ( 0.000 0.000 4.763) 4.763 2.069 ( 0.000 0.000 6.490) 6.490 2.414 ( 0.000 0.000 -3.203) 3.203 2.986 ( 0.000 0.000 -3.403) 3.403 3.095 ( 0.000 0.000 -3.950) 3.950 3.097 ( 0.000 0.000 -4.232) 4.232 3.138 ( 0.000 0.000 -4.555) 4.555 3.437 ( 0.000 0.000 2.802) 2.802 3.572 ( 0.000 0.000 -5.758) 5.758 3.602 ( 0.000 0.000 -1.604) 1.604 3.714 ( 0.000 0.000 -10.691) 10.691 3.852 ( 0.000 0.000 -1.789) 1.789 4.280 ( 0.000 0.000 -2.287) 2.287 4.286 ( 0.000 0.000 13.562) 13.562 4.476 ( 0.000 0.000 -1.452) 1.452 4.550 ( 0.000 0.000 2.043) 2.043 4.693 ( 0.000 0.000 -0.445) 0.445 4.755 ( 0.000 0.000 2.742) 2.742 4.894 ( 0.000 0.000 -1.237) 1.237 4.929 ( 0.000 0.000 -9.598) 9.598 4.977 ( 0.000 0.000 -8.899) 8.899 5.027 ( 0.000 0.000 0.529) 0.529 5.305 ( 0.000 0.000 -4.281) 4.281 5.594 ( 0.000 0.000 -0.318) 0.318 5.620 ( 0.000 0.000 7.329) 7.329 5.774 ( 0.000 0.000 1.604) 1.604 5.806 ( 0.000 0.000 5.910) 5.910 5.953 ( 0.000 0.000 1.335) 1.335 6.198 ( 0.000 0.000 -1.236) 1.236 6.516 ( 0.000 0.000 -7.138) 7.138 6.800 ( 0.000 0.000 1.475) 1.475 7.019 ( 0.000 0.000 -4.490) 4.490 7.123 ( 0.000 0.000 -4.371) 4.371 7.168 ( 0.000 0.000 -1.691) 1.691 7.216 ( 0.000 0.000 -5.498) 5.498 7.319 ( 0.000 0.000 9.373) 9.373 7.753 ( 0.000 0.000 0.845) 0.845 8.052 ( 0.000 0.000 4.391) 4.391 8.064 ( 0.000 0.000 -6.803) 6.803 8.306 ( 0.000 0.000 -1.545) 1.545 8.313 ( 0.000 0.000 0.011) 0.011 8.450 ( 0.000 0.000 0.882) 0.882 8.685 ( 0.000 0.000 -2.443) 2.443 8.758 ( 0.000 0.000 -1.194) 1.194 8.854 ( 0.000 0.000 -1.493) 1.493 9.093 ( 0.000 0.000 -1.063) 1.063 9.178 ( 0.000 0.000 -0.806) 0.806 10.459 ( 0.000 0.000 -3.173) 3.173 10.593 ( 0.000 0.000 0.748) 0.748 10.629 ( 0.000 0.000 -2.069) 2.069 10.830 ( 0.000 0.000 -5.194) 5.194 10.969 ( 0.000 0.000 5.031) 5.031 11.199 ( 0.000 0.000 4.345) 4.345 11.666 ( 0.000 0.000 -7.078) 7.078 11.836 ( 0.000 0.000 -4.005) 4.005 11.883 ( 0.000 0.000 2.072) 2.072 11.982 ( 0.000 0.000 -13.965) 13.965 12.033 ( 0.000 0.000 -1.271) 1.271 12.332 ( 0.000 0.000 11.729) 11.729 12.471 ( 0.000 0.000 -1.186) 1.186 12.916 ( 0.000 0.000 6.948) 6.948 13.537 ( 0.000 0.000 8.474) 8.474 14.967 ( 0.000 0.000 -1.689) 1.689 15.526 ( 0.000 0.000 -0.254) 0.254 15.831 ( 0.000 0.000 -2.057) 2.057 18.511 ( 0.000 0.000 0.384) 0.384 18.539 ( 0.000 0.000 0.327) 0.327 18.631 ( 0.000 0.000 -0.318) 0.318 18.644 ( 0.000 0.000 -0.231) 0.231 20.344 ( 0.000 0.000 0.456) 0.456 20.428 ( 0.000 0.000 0.275) 0.275 21.095 ( 0.000 0.000 -3.249) 3.249 21.292 ( 0.000 0.000 -1.625) 1.625 21.909 ( 0.000 0.000 0.556) 0.556 22.100 ( 0.000 0.000 -1.373) 1.373 22.539 ( 0.000 0.000 -1.809) 1.809 22.775 ( 0.000 0.000 -2.855) 2.855 22.961 ( 0.000 0.000 8.016) 8.016 23.220 ( 0.000 0.000 6.195) 6.195 23.608 ( 0.000 0.000 0.753) 0.753 24.669 ( 0.000 0.000 -7.740) 7.740 ======================= Grid point 46 (17/75) ======================= q-point: ( 0.25 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.837 ( 19.941 0.000 17.077) 26.254 0.964 ( 21.461 0.000 21.295) 30.234 1.552 ( 32.287 0.000 25.883) 41.380 1.657 ( -13.060 0.000 5.859) 14.314 1.918 ( -7.198 0.000 11.522) 13.585 2.493 ( 6.258 0.000 -3.387) 7.115 2.838 ( -8.585 0.000 -3.801) 9.389 3.124 ( 1.897 0.000 -5.679) 5.987 3.188 ( 2.705 0.000 -2.386) 3.607 3.236 ( 7.823 0.000 -4.136) 8.849 3.246 ( -17.176 0.000 -3.782) 17.587 3.525 ( -4.266 0.000 -5.835) 7.228 3.592 ( 0.584 0.000 5.672) 5.702 3.813 ( 0.001 0.000 -2.850) 2.850 3.885 ( 3.469 0.000 -0.260) 3.478 4.152 ( -3.724 0.000 5.218) 6.411 4.174 ( -7.582 0.000 -0.168) 7.584 4.550 ( -9.427 0.000 1.421) 9.534 4.554 ( 6.247 0.000 -4.423) 7.654 4.635 ( 5.554 0.000 -1.298) 5.703 4.832 ( 4.633 0.000 -5.244) 6.997 4.887 ( -3.563 0.000 -6.028) 7.002 4.934 ( -3.618 0.000 -7.459) 8.290 4.968 ( 1.550 0.000 1.214) 1.969 5.003 ( 0.221 0.000 -0.694) 0.728 5.195 ( -6.700 0.000 -1.055) 6.783 5.598 ( 0.943 0.000 1.121) 1.464 5.644 ( 1.012 0.000 2.579) 2.771 5.803 ( 0.126 0.000 6.336) 6.337 5.909 ( -3.447 0.000 2.594) 4.314 5.928 ( 8.408 0.000 -1.860) 8.612 6.121 ( -4.056 0.000 -2.510) 4.770 6.595 ( 6.961 0.000 -3.087) 7.615 6.817 ( 2.039 0.000 -0.039) 2.039 7.006 ( -3.336 0.000 5.636) 6.549 7.055 ( 2.827 0.000 -4.613) 5.411 7.144 ( -3.996 0.000 -3.886) 5.574 7.179 ( -2.422 0.000 -4.068) 4.734 7.422 ( 8.222 0.000 7.444) 11.091 7.885 ( 5.108 0.000 -5.022) 7.163 7.904 ( -10.871 0.000 4.850) 11.904 7.991 ( -3.794 0.000 -4.687) 6.030 8.206 ( -1.761 0.000 -1.419) 2.261 8.305 ( -2.197 0.000 0.842) 2.353 8.559 ( 7.464 0.000 0.520) 7.482 8.635 ( 8.878 0.000 3.263) 9.458 8.818 ( -3.271 0.000 -1.207) 3.486 9.081 ( -0.692 0.000 -11.401) 11.422 9.104 ( 1.005 0.000 -0.985) 1.407 9.165 ( -1.179 0.000 -0.819) 1.435 10.494 ( 3.169 0.000 -3.155) 4.472 10.626 ( 3.129 0.000 0.369) 3.151 10.735 ( -6.657 0.000 -3.818) 7.674 10.797 ( -0.981 0.000 -4.177) 4.291 11.223 ( 20.844 0.000 -10.180) 23.197 11.314 ( 8.556 0.000 2.786) 8.998 11.733 ( -9.378 0.000 1.420) 9.485 11.744 ( -4.605 0.000 -3.024) 5.510 11.795 ( 6.835 0.000 -15.087) 16.563 11.991 ( 0.003 0.000 -16.818) 16.818 12.167 ( 7.797 0.000 -0.610) 7.821 12.383 ( 5.964 0.000 9.808) 11.479 12.433 ( -3.501 0.000 -1.074) 3.662 12.830 ( -7.711 0.000 4.774) 9.069 13.582 ( 4.229 0.000 12.369) 13.072 14.184 ( -32.490 0.000 31.940) 45.561 15.732 ( 4.972 0.000 -6.197) 7.945 15.826 ( -0.736 0.000 -2.277) 2.393 18.515 ( 0.354 0.000 0.370) 0.512 18.535 ( -0.358 0.000 0.328) 0.486 18.633 ( 0.175 0.000 -0.299) 0.347 18.642 ( -0.163 0.000 -0.238) 0.288 20.349 ( 1.424 0.000 0.072) 1.426 20.443 ( -1.159 0.000 2.236) 2.518 21.081 ( 4.377 0.000 -3.740) 5.757 21.411 ( -4.295 0.000 -7.061) 8.264 21.998 ( 9.069 0.000 -1.917) 9.269 22.287 ( 8.135 0.000 -5.266) 9.690 22.461 ( -4.958 0.000 -4.561) 6.737 22.661 ( -7.490 0.000 -3.162) 8.130 22.975 ( 4.440 0.000 7.601) 8.803 23.152 ( -2.379 0.000 5.014) 5.550 24.019 ( 19.245 0.000 -9.754) 21.576 24.545 ( -8.881 0.000 -2.594) 9.252 ======================= Grid point 47 (18/75) ======================= q-point: (-0.50 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.289 ( -19.819 0.000 9.448) 21.956 1.289 ( 19.819 0.000 9.448) 21.956 1.433 ( -20.550 0.000 13.813) 24.761 1.433 ( 20.550 0.000 13.813) 24.761 2.563 ( -40.227 0.000 10.444) 41.561 2.563 ( 40.227 0.000 10.444) 41.561 2.654 ( -8.086 0.000 -3.745) 8.911 2.654 ( 8.086 0.000 -3.745) 8.911 3.199 ( -1.683 0.000 -1.249) 2.096 3.199 ( 1.683 0.000 -1.249) 2.096 3.399 ( -6.875 0.000 -4.930) 8.460 3.399 ( 6.875 0.000 -4.930) 8.460 3.675 ( -6.865 0.000 -1.581) 7.045 3.675 ( 6.865 0.000 -1.581) 7.045 4.005 ( -7.180 0.000 0.641) 7.208 4.005 ( 7.180 0.000 0.641) 7.208 4.309 ( -11.831 0.000 0.582) 11.846 4.309 ( 11.831 0.000 0.582) 11.846 4.687 ( -3.637 0.000 -8.009) 8.796 4.687 ( 3.637 0.000 -8.009) 8.796 4.846 ( -2.688 0.000 -1.502) 3.080 4.846 ( 2.688 0.000 -1.502) 3.080 4.921 ( -3.483 0.000 -1.917) 3.975 4.921 ( 3.483 0.000 -1.917) 3.975 5.074 ( -4.370 0.000 -0.362) 4.385 5.074 ( 4.370 0.000 -0.362) 4.385 5.633 ( -1.770 0.000 0.090) 1.772 5.633 ( 1.770 0.000 0.090) 1.772 5.834 ( -2.782 0.000 5.418) 6.090 5.834 ( 2.782 0.000 5.418) 6.090 6.047 ( -3.348 0.000 -3.646) 4.950 6.047 ( 3.348 0.000 -3.646) 4.950 6.769 ( -7.091 0.000 0.277) 7.096 6.769 ( 7.091 0.000 0.277) 7.096 7.034 ( -5.068 0.000 -0.166) 5.071 7.034 ( 5.068 0.000 -0.166) 5.071 7.121 ( -2.910 0.000 -4.328) 5.216 7.121 ( 2.910 0.000 -4.328) 5.216 7.648 ( -11.806 0.000 6.092) 13.285 7.648 ( 11.806 0.000 6.092) 13.285 7.941 ( -1.405 0.000 -5.506) 5.683 7.941 ( 1.405 0.000 -5.506) 5.683 8.238 ( -3.296 0.000 0.408) 3.321 8.238 ( 3.296 0.000 0.408) 3.321 8.714 ( -6.163 0.000 -0.401) 6.176 8.714 ( 6.163 0.000 -0.401) 6.176 8.892 ( -12.656 0.000 -2.488) 12.898 8.892 ( 12.656 0.000 -2.488) 12.898 9.133 ( -1.525 0.000 -0.875) 1.758 9.133 ( 1.525 0.000 -0.875) 1.758 10.593 ( -5.814 0.000 -3.206) 6.640 10.593 ( 5.814 0.000 -3.206) 6.640 10.715 ( -4.671 0.000 -0.221) 4.676 10.715 ( 4.671 0.000 -0.221) 4.676 11.520 ( -9.860 0.000 1.765) 10.016 11.520 ( 9.860 0.000 1.765) 10.016 11.556 ( -11.004 0.000 -3.302) 11.489 11.556 ( 11.004 0.000 -3.302) 11.489 11.947 ( -4.438 0.000 -19.480) 19.979 11.947 ( 4.438 0.000 -19.480) 19.979 12.324 ( -6.298 0.000 -0.807) 6.349 12.324 ( 6.298 0.000 -0.807) 6.349 12.601 ( -12.145 0.000 4.059) 12.806 12.601 ( 12.145 0.000 4.059) 12.806 13.742 ( -11.523 0.000 22.128) 24.949 13.742 ( 11.523 0.000 22.128) 24.949 15.796 ( -1.919 0.000 -3.405) 3.908 15.796 ( 1.919 0.000 -3.405) 3.908 18.525 ( -0.503 0.000 0.343) 0.609 18.525 ( 0.503 0.000 0.343) 0.609 18.637 ( -0.238 0.000 -0.263) 0.355 18.637 ( 0.238 0.000 -0.263) 0.355 20.396 ( -2.574 0.000 1.312) 2.889 20.396 ( 2.574 0.000 1.312) 2.889 21.238 ( -8.911 0.000 -4.109) 9.813 21.238 ( 8.911 0.000 -4.109) 9.813 22.207 ( -9.423 0.000 -0.122) 9.424 22.207 ( 9.423 0.000 -0.122) 9.424 22.521 ( -6.025 0.000 -8.194) 10.171 22.521 ( 6.025 0.000 -8.194) 10.171 23.083 ( -4.356 0.000 5.806) 7.258 23.083 ( 4.356 0.000 5.806) 7.258 24.330 ( -11.038 0.000 -4.432) 11.894 24.330 ( 11.038 0.000 -4.432) 11.894 ======================= Grid point 50 (19/75) ======================= q-point: ( 0.00 0.12 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.788 ( 0.000 17.443 21.035) 27.327 0.818 ( 0.000 18.424 19.942) 27.150 1.421 ( 0.000 31.214 33.402) 45.717 2.049 ( 0.000 19.228 3.605) 19.563 2.088 ( 0.000 5.809 6.616) 8.805 2.459 ( 0.000 4.435 -1.377) 4.644 2.924 ( 0.000 -5.257 0.282) 5.264 3.009 ( 0.000 -6.585 -3.638) 7.523 3.128 ( 0.000 -3.597 -1.793) 4.019 3.233 ( 0.000 9.769 -6.307) 11.628 3.492 ( 0.000 6.499 -0.144) 6.501 3.554 ( 0.000 -3.924 0.045) 3.924 3.576 ( 0.000 -1.683 -6.010) 6.242 3.738 ( 0.000 4.817 -7.198) 8.661 3.846 ( 0.000 -0.967 -5.400) 5.486 4.287 ( 0.000 1.625 7.408) 7.584 4.379 ( 0.000 -1.330 -5.416) 5.577 4.446 ( 0.000 -1.184 -1.117) 1.628 4.560 ( 0.000 5.399 0.205) 5.402 4.702 ( 0.000 -5.224 0.442) 5.242 4.739 ( 0.000 -4.542 -4.420) 6.338 4.859 ( 0.000 4.239 -3.075) 5.237 4.948 ( 0.000 -2.314 -2.589) 3.472 4.987 ( 0.000 2.929 -6.003) 6.680 5.133 ( 0.000 10.104 -1.632) 10.235 5.212 ( 0.000 -7.874 0.106) 7.875 5.622 ( 0.000 2.462 -1.677) 2.979 5.686 ( 0.000 6.165 6.650) 9.068 5.770 ( 0.000 1.662 2.102) 2.680 5.925 ( 0.000 9.505 4.967) 10.724 6.069 ( 0.000 9.981 -1.388) 10.077 6.217 ( 0.000 2.426 -0.417) 2.461 6.484 ( 0.000 -3.164 -6.254) 7.009 6.771 ( 0.000 -2.419 0.080) 2.420 6.862 ( 0.000 -12.481 9.640) 15.770 7.072 ( 0.000 -4.715 -4.376) 6.433 7.135 ( 0.000 7.078 -6.977) 9.939 7.244 ( 0.000 1.925 -3.388) 3.896 7.506 ( 0.000 7.918 4.479) 9.097 7.676 ( 0.000 -7.286 0.272) 7.291 7.950 ( 0.000 -9.601 -4.063) 10.425 8.083 ( 0.000 2.513 3.847) 4.595 8.237 ( 0.000 -6.823 0.935) 6.887 8.249 ( 0.000 -5.408 -1.070) 5.513 8.366 ( 0.000 -8.210 4.897) 9.559 8.564 ( 0.000 -1.324 0.484) 1.409 8.648 ( 0.000 -3.444 -2.988) 4.559 8.796 ( 0.000 -5.888 -1.149) 5.999 9.229 ( 0.000 5.128 -0.332) 5.139 9.468 ( 0.000 13.866 -12.816) 18.881 10.540 ( 0.000 6.518 -4.164) 7.734 10.566 ( 0.000 -6.110 -1.942) 6.411 10.628 ( 0.000 4.029 0.271) 4.038 10.814 ( 0.000 -0.230 -5.849) 5.853 11.040 ( 0.000 5.439 5.326) 7.613 11.197 ( 0.000 -9.738 0.767) 9.768 11.710 ( 0.000 4.378 -10.355) 11.243 11.848 ( 0.000 2.669 -5.579) 6.184 11.942 ( 0.000 -3.534 -12.287) 12.786 12.045 ( 0.000 0.981 -1.842) 2.087 12.239 ( 0.000 14.126 -8.262) 16.364 12.382 ( 0.000 16.447 0.764) 16.465 12.494 ( 0.000 1.646 -2.935) 3.365 12.880 ( 0.000 -3.124 8.308) 8.876 13.578 ( 0.000 4.288 8.297) 9.340 14.821 ( 0.000 -36.382 35.358) 50.733 14.910 ( 0.000 -5.728 -1.384) 5.893 15.692 ( 0.000 -13.220 -1.022) 13.259 18.625 ( 0.000 8.695 0.087) 8.695 18.672 ( 0.000 15.109 -0.454) 15.115 18.721 ( 0.000 7.792 -0.212) 7.794 19.645 ( 0.000 53.954 -50.900) 74.174 20.313 ( 0.000 -2.117 -0.409) 2.156 20.407 ( 0.000 -2.054 0.176) 2.062 21.101 ( 0.000 0.649 -3.613) 3.671 21.259 ( 0.000 -3.180 -2.225) 3.881 21.912 ( 0.000 0.395 0.563) 0.687 22.094 ( 0.000 -0.591 -1.300) 1.428 22.536 ( 0.000 -0.323 -1.405) 1.442 22.762 ( 0.000 -1.493 -2.686) 3.073 22.958 ( 0.000 -0.397 8.189) 8.198 23.235 ( 0.000 1.668 5.614) 5.856 23.336 ( 0.000 -20.732 20.775) 29.350 24.386 ( 0.000 -17.929 2.341) 18.081 ======================= Grid point 51 (20/75) ======================= q-point: ( 0.25 0.12 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.012 ( 18.587 14.247 15.333) 27.992 1.087 ( 18.060 12.489 18.411) 28.655 1.740 ( 12.969 15.968 15.127) 25.534 1.862 ( -14.706 17.382 5.591) 23.445 1.993 ( 5.235 11.407 14.511) 19.185 2.561 ( 7.123 6.942 -1.645) 10.081 2.876 ( -5.140 1.688 -1.742) 5.684 3.059 ( 2.779 -6.624 -3.217) 7.871 3.130 ( 0.369 -6.059 -1.764) 6.321 3.202 ( -8.100 0.402 -5.404) 9.745 3.347 ( -2.824 6.355 -2.394) 7.355 3.548 ( 2.225 0.999 -0.557) 2.502 3.631 ( -5.930 6.285 -4.109) 9.568 3.775 ( 1.945 -2.924 -1.729) 3.914 3.886 ( 2.922 -0.215 -1.427) 3.259 4.111 ( -7.465 0.521 5.490) 9.281 4.303 ( -6.787 6.495 -1.758) 9.557 4.423 ( -0.223 -4.370 0.634) 4.421 4.607 ( 2.725 -0.395 -2.492) 3.714 4.700 ( -2.769 -1.245 -5.373) 6.171 4.738 ( 3.231 -4.965 -5.707) 8.226 4.885 ( 1.315 1.776 -1.780) 2.837 4.915 ( -1.748 -3.652 -4.253) 5.871 5.029 ( 1.348 5.915 -4.034) 7.285 5.106 ( -1.957 8.839 -0.834) 9.091 5.128 ( -4.780 -4.284 1.970) 6.714 5.643 ( 1.630 3.642 -0.887) 4.087 5.693 ( 0.416 4.904 3.748) 6.186 5.859 ( 3.533 1.927 1.279) 4.223 5.917 ( -0.509 7.430 4.578) 8.742 6.056 ( 0.082 9.316 -0.921) 9.362 6.150 ( -3.876 3.330 -1.169) 5.242 6.545 ( 5.532 -4.547 -3.057) 7.786 6.756 ( -0.542 -4.831 -0.744) 4.918 6.890 ( 2.252 -7.962 5.862) 10.140 7.054 ( -1.351 -4.733 -2.865) 5.695 7.167 ( 0.809 5.700 -5.979) 8.300 7.236 ( -1.431 2.992 -3.370) 4.728 7.491 ( 3.872 5.418 7.701) 10.180 7.776 ( 2.140 -7.258 -2.493) 7.967 7.910 ( -3.544 -6.311 -3.436) 8.012 7.950 ( -6.264 -0.702 1.111) 6.401 8.188 ( -0.530 -1.560 -0.636) 1.766 8.277 ( -0.257 -2.229 1.310) 2.598 8.490 ( 8.648 -8.792 1.922) 12.481 8.585 ( 3.231 -1.478 0.815) 3.645 8.741 ( 1.426 -11.869 -3.229) 12.383 8.773 ( -1.626 -7.645 -1.070) 7.889 9.236 ( 0.866 6.519 -0.567) 6.601 9.405 ( -5.511 11.685 -7.069) 14.726 10.575 ( 3.293 6.648 -4.179) 8.516 10.657 ( 2.650 3.372 -0.185) 4.293 10.768 ( 2.491 -1.462 -4.695) 5.512 10.780 ( 0.675 -2.651 -8.128) 8.576 10.992 ( 3.656 -5.056 4.626) 7.767 11.262 ( 1.783 -13.161 2.245) 13.470 11.730 ( 0.940 5.180 -7.186) 8.907 11.809 ( -1.529 3.051 -5.957) 6.866 11.950 ( 1.201 0.273 -11.400) 11.466 12.111 ( 1.824 6.789 -8.098) 10.724 12.258 ( -0.869 17.238 -9.584) 19.743 12.366 ( 5.543 -1.510 8.667) 10.398 12.454 ( -3.728 1.608 -2.843) 4.956 12.802 ( -7.287 -2.428 5.314) 9.340 13.629 ( 4.640 4.986 11.570) 13.426 14.152 ( -24.837 -1.855 29.209) 38.386 15.406 ( 14.422 -23.362 0.543) 27.460 15.671 ( -1.937 -14.205 -1.105) 14.379 18.627 ( 0.181 8.642 0.077) 8.644 18.653 ( -1.059 10.963 -0.158) 11.015 18.767 ( 3.672 13.967 -0.881) 14.468 19.192 ( -21.526 40.609 -14.493) 48.192 20.331 ( 1.695 -1.403 -0.455) 2.247 20.427 ( -1.067 -1.474 2.049) 2.740 21.050 ( 3.779 -3.217 -3.207) 5.908 21.379 ( -4.428 -3.285 -7.103) 8.992 22.008 ( 8.953 0.997 -1.972) 9.222 22.279 ( 8.710 -0.903 -5.685) 10.441 22.456 ( -5.351 -0.424 -3.641) 6.486 22.645 ( -7.199 -1.651 -2.620) 7.836 22.979 ( 4.801 0.428 7.833) 9.197 23.161 ( -2.088 0.938 4.537) 5.082 23.805 ( 22.628 -19.300 1.741) 29.792 24.328 ( -5.154 -16.390 1.438) 17.242 ======================= Grid point 52 (21/75) ======================= q-point: (-0.50 0.12 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.457 ( -16.215 11.837 9.969) 22.415 1.457 ( 16.215 11.837 9.969) 22.415 1.503 ( -14.131 9.914 12.190) 21.132 1.503 ( 14.131 9.914 12.190) 21.132 2.629 ( -26.937 8.601 3.813) 28.533 2.629 ( 26.937 8.601 3.813) 28.533 2.753 ( -8.642 7.173 0.657) 11.251 2.753 ( 8.642 7.173 0.657) 11.251 3.130 ( -1.873 -6.368 -0.081) 6.639 3.130 ( 1.873 -6.368 -0.081) 6.639 3.462 ( -8.536 4.251 -4.267) 10.447 3.462 ( 8.536 4.251 -4.267) 10.447 3.636 ( -6.624 -0.572 -2.094) 6.971 3.636 ( 6.624 -0.572 -2.094) 6.971 4.013 ( -6.354 -0.674 2.341) 6.805 4.013 ( 6.354 -0.674 2.341) 6.805 4.326 ( -7.252 2.564 -1.654) 7.867 4.326 ( 7.252 2.564 -1.654) 7.867 4.655 ( -1.591 -3.777 -4.979) 6.449 4.655 ( 1.591 -3.777 -4.979) 6.449 4.825 ( -4.151 -2.297 -3.679) 6.003 4.825 ( 4.151 -2.297 -3.679) 6.003 4.971 ( -4.560 0.439 -3.043) 5.499 4.971 ( 4.560 0.439 -3.043) 5.499 5.087 ( -0.720 6.056 0.745) 6.144 5.087 ( 0.720 6.056 0.745) 6.144 5.684 ( -1.538 4.232 -0.032) 4.503 5.684 ( 1.538 4.232 -0.032) 4.503 5.892 ( -1.278 5.706 3.453) 6.791 5.892 ( 1.278 5.706 3.453) 6.791 6.087 ( -2.059 4.629 -1.600) 5.313 6.087 ( 2.059 4.629 -1.600) 5.313 6.687 ( -5.946 -6.520 -0.559) 8.842 6.687 ( 5.946 -6.520 -0.559) 8.842 6.980 ( -5.006 -5.235 0.005) 7.243 6.980 ( 5.006 -5.235 0.005) 7.243 7.192 ( -1.887 4.954 -3.621) 6.419 7.192 ( 1.887 4.954 -3.621) 6.419 7.656 ( -9.319 0.986 5.386) 10.809 7.656 ( 9.319 0.986 5.386) 10.809 7.888 ( -1.373 -5.404 -5.184) 7.613 7.888 ( 1.373 -5.404 -5.184) 7.613 8.230 ( -3.151 -0.605 0.574) 3.260 8.230 ( 3.151 -0.605 0.574) 3.260 8.654 ( -2.319 -7.025 0.923) 7.456 8.654 ( 2.319 -7.025 0.923) 7.456 8.712 ( -2.507 -10.665 -2.244) 11.183 8.712 ( 2.507 -10.665 -2.244) 11.183 9.285 ( -4.128 9.901 -1.994) 10.911 9.285 ( 4.128 9.901 -1.994) 10.911 10.672 ( -5.225 6.423 -4.821) 9.581 10.672 ( 5.225 6.423 -4.821) 9.581 10.734 ( -4.132 1.534 -1.110) 4.545 10.734 ( 4.132 1.534 -1.110) 4.545 11.194 ( -8.019 -17.017 0.662) 18.824 11.194 ( 8.019 -17.017 0.662) 18.824 11.767 ( -2.568 5.748 -3.497) 7.201 11.767 ( 2.568 5.748 -3.497) 7.201 12.025 ( -5.452 7.849 -12.423) 15.673 12.025 ( 5.452 7.849 -12.423) 15.673 12.342 ( -6.007 1.530 -1.750) 6.441 12.342 ( 6.007 1.530 -1.750) 6.441 12.583 ( -11.634 -1.635 2.955) 12.114 12.583 ( 11.634 -1.635 2.955) 12.114 13.788 ( -10.545 4.944 19.681) 22.869 13.788 ( 10.545 4.944 19.681) 22.869 15.599 ( -5.127 -17.408 -1.246) 18.190 15.599 ( 5.127 -17.408 -1.246) 18.190 18.635 ( -0.576 9.015 0.013) 9.033 18.635 ( 0.576 9.015 0.013) 9.033 18.889 ( -8.249 23.432 -3.072) 25.030 18.889 ( 8.249 23.432 -3.072) 25.030 20.380 ( -2.555 -1.411 1.187) 3.151 20.380 ( 2.555 -1.411 1.187) 3.151 21.203 ( -8.986 -3.535 -4.125) 10.501 21.203 ( 8.986 -3.535 -4.125) 10.501 22.213 ( -9.214 0.636 -0.190) 9.238 22.213 ( 9.214 0.636 -0.190) 9.238 22.508 ( -6.031 -1.357 -7.885) 10.020 22.508 ( 6.031 -1.357 -7.885) 10.020 23.093 ( -4.493 1.019 5.747) 7.366 23.093 ( 4.493 1.019 5.747) 7.366 24.158 ( -10.924 -15.817 -0.982) 19.247 24.158 ( 10.924 -15.817 -0.982) 19.247 ======================= Grid point 55 (22/75) ======================= q-point: ( 0.00 0.25 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 111 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.181 ( 0.000 22.709 13.501) 26.419 1.232 ( 0.000 22.977 10.791) 25.385 2.021 ( 0.000 21.378 11.195) 24.132 2.275 ( 0.000 20.293 10.216) 22.719 2.511 ( 0.000 22.612 3.144) 22.829 2.561 ( 0.000 4.489 1.812) 4.841 2.795 ( 0.000 -7.523 2.921) 8.070 2.852 ( 0.000 -7.559 -2.274) 7.894 2.987 ( 0.000 -9.689 3.995) 10.481 3.357 ( 0.000 -1.924 -1.943) 2.735 3.502 ( 0.000 -4.590 -2.257) 5.115 3.563 ( 0.000 9.398 0.796) 9.431 3.644 ( 0.000 5.459 -1.264) 5.603 3.827 ( 0.000 2.704 -9.415) 9.795 3.907 ( 0.000 9.788 -7.568) 12.373 4.327 ( 0.000 -6.436 -6.889) 9.428 4.347 ( 0.000 -3.884 -0.436) 3.908 4.354 ( 0.000 3.512 -1.582) 3.852 4.550 ( 0.000 -5.530 1.348) 5.692 4.601 ( 0.000 -4.785 0.529) 4.814 4.640 ( 0.000 -5.478 -0.409) 5.494 4.864 ( 0.000 -4.376 -3.719) 5.743 4.953 ( 0.000 1.661 -2.360) 2.886 5.035 ( 0.000 -8.231 4.589) 9.424 5.181 ( 0.000 15.183 -5.121) 16.023 5.358 ( 0.000 12.884 -4.354) 13.600 5.687 ( 0.000 4.551 -3.705) 5.869 5.825 ( 0.000 6.873 5.747) 8.959 5.851 ( 0.000 6.325 2.807) 6.920 6.122 ( 0.000 9.867 1.785) 10.027 6.262 ( 0.000 7.992 -3.867) 8.878 6.317 ( 0.000 8.303 2.271) 8.608 6.412 ( 0.000 -2.904 -4.607) 5.446 6.688 ( 0.000 -5.755 5.627) 8.048 6.733 ( 0.000 -0.999 -1.817) 2.074 6.950 ( 0.000 -7.700 -2.804) 8.195 7.267 ( 0.000 0.253 -1.013) 1.044 7.286 ( 0.000 6.606 -7.590) 10.062 7.491 ( 0.000 -11.310 -0.774) 11.337 7.628 ( 0.000 4.430 7.130) 8.394 7.732 ( 0.000 -11.363 -5.047) 12.434 8.085 ( 0.000 -7.790 3.162) 8.408 8.117 ( 0.000 -0.896 2.176) 2.353 8.127 ( 0.000 -5.165 0.268) 5.172 8.226 ( 0.000 -6.096 2.476) 6.579 8.564 ( 0.000 -5.430 -3.327) 6.368 8.571 ( 0.000 0.650 -1.153) 1.324 8.642 ( 0.000 -8.763 0.236) 8.766 9.375 ( 0.000 9.975 -0.157) 9.976 9.658 ( 0.000 8.213 -8.168) 11.583 10.414 ( 0.000 -9.148 -2.665) 9.528 10.594 ( 0.000 -4.204 -6.690) 7.901 10.763 ( 0.000 8.358 -0.347) 8.366 10.830 ( 0.000 1.507 -6.700) 6.867 10.962 ( 0.000 -8.913 2.737) 9.323 11.137 ( 0.000 3.848 5.794) 6.955 11.785 ( 0.000 3.774 -6.200) 7.258 11.868 ( 0.000 -3.547 -9.319) 9.971 11.898 ( 0.000 2.234 -1.593) 2.743 12.068 ( 0.000 1.412 -2.091) 2.523 12.259 ( 0.000 -2.000 3.795) 4.289 12.488 ( 0.000 -3.574 -4.909) 6.073 12.819 ( 0.000 16.423 -16.850) 23.530 12.837 ( 0.000 -0.037 9.860) 9.860 13.715 ( 0.000 10.282 6.385) 12.103 14.419 ( 0.000 -7.652 28.308) 29.324 14.754 ( 0.000 -10.140 -0.607) 10.158 15.375 ( 0.000 -18.301 0.838) 18.321 18.860 ( 0.000 14.999 -0.523) 15.008 18.924 ( 0.000 12.393 0.038) 12.393 19.015 ( 0.000 18.187 -1.507) 18.250 20.058 ( 0.000 -5.476 -11.635) 12.859 20.359 ( 0.000 -2.423 -0.250) 2.436 20.455 ( 0.000 14.174 -27.226) 30.694 21.118 ( 0.000 0.920 -4.807) 4.894 21.184 ( 0.000 -3.895 -5.293) 6.572 21.928 ( 0.000 1.339 0.162) 1.349 22.077 ( 0.000 -1.209 -1.161) 1.676 22.530 ( 0.000 -0.180 -0.293) 0.343 22.706 ( 0.000 -4.288 0.509) 4.318 22.946 ( 0.000 -0.743 8.514) 8.546 23.031 ( 0.000 -9.369 23.240) 25.058 23.290 ( 0.000 4.125 4.290) 5.951 24.076 ( 0.000 -14.873 0.177) 14.874 ======================= Grid point 56 (23/75) ======================= q-point: ( 0.25 0.25 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.328 ( 13.608 18.543 11.894) 25.894 1.410 ( 13.515 19.433 11.874) 26.481 1.984 ( -9.212 10.734 6.232) 15.457 2.204 ( -17.625 15.637 5.031) 24.093 2.410 ( 16.423 23.665 10.914) 30.804 2.721 ( 5.801 4.879 0.420) 7.592 2.841 ( 2.769 -4.675 2.062) 5.812 2.911 ( 4.062 -3.925 -0.111) 5.650 2.969 ( -1.573 -9.556 1.545) 9.808 3.222 ( -8.407 0.578 -3.310) 9.054 3.472 ( -0.663 7.162 -2.692) 7.680 3.631 ( 0.264 6.358 -3.212) 7.128 3.713 ( 4.664 -1.742 2.081) 5.396 3.783 ( -5.619 5.864 -2.037) 8.373 3.895 ( 1.965 3.786 -8.351) 9.378 4.190 ( -11.233 6.376 2.538) 13.163 4.336 ( -0.587 -2.184 -3.454) 4.128 4.403 ( 3.052 1.894 -0.573) 3.637 4.526 ( 0.616 -7.920 -3.031) 8.502 4.605 ( -1.237 -6.733 -2.339) 7.234 4.638 ( 1.875 -4.312 -0.853) 4.779 4.821 ( -3.318 -4.995 -3.839) 7.120 4.948 ( -0.537 0.597 -0.776) 1.116 5.002 ( -2.827 -6.335 4.491) 8.264 5.221 ( 3.152 13.843 -5.367) 15.178 5.335 ( -1.859 12.723 -4.292) 13.556 5.716 ( 2.067 3.727 -3.134) 5.290 5.786 ( -1.284 3.610 1.221) 4.022 5.952 ( 5.264 8.123 3.304) 10.228 6.109 ( -1.518 10.361 1.791) 10.624 6.248 ( -1.717 9.653 -1.940) 9.995 6.277 ( -2.289 10.296 1.467) 10.650 6.444 ( 3.967 -5.269 -2.535) 7.065 6.678 ( -3.426 -2.604 -1.914) 4.710 6.749 ( 3.931 -6.020 3.383) 7.946 6.924 ( -2.219 -8.018 -1.791) 8.510 7.246 ( -1.062 0.096 -2.782) 2.979 7.271 ( -1.535 0.624 -2.562) 3.051 7.567 ( 5.894 -1.696 0.459) 6.150 7.657 ( 1.612 -1.941 1.194) 2.791 7.729 ( -0.248 -10.060 -4.702) 11.107 7.915 ( -8.074 -2.387 3.369) 9.069 8.149 ( 2.689 -2.439 0.124) 3.632 8.242 ( 3.126 -1.570 1.443) 3.784 8.304 ( 6.191 -9.181 2.090) 11.269 8.528 ( -2.441 -7.363 -2.345) 8.104 8.569 ( -0.661 -2.428 -0.876) 2.665 8.615 ( -2.192 -9.081 0.308) 9.347 9.400 ( 2.327 10.395 -0.753) 10.679 9.595 ( -5.005 9.248 -5.710) 11.966 10.542 ( 8.484 -13.140 -4.560) 16.292 10.623 ( 2.408 -6.280 -6.952) 9.673 10.774 ( 0.993 7.130 -1.390) 7.332 10.824 ( -0.577 2.872 -5.849) 6.542 10.944 ( -0.806 -4.265 2.477) 4.998 11.090 ( -3.997 -0.110 4.352) 5.910 11.801 ( 1.267 3.238 -5.961) 6.901 11.850 ( -0.814 0.868 -5.483) 5.611 11.978 ( 6.744 2.578 -3.212) 7.903 12.141 ( 4.989 0.371 -1.696) 5.282 12.326 ( 6.255 -2.479 4.957) 8.358 12.444 ( -3.560 -3.234 -4.863) 6.839 12.596 ( -14.109 10.961 -5.805) 18.786 12.783 ( -7.965 1.809 0.823) 8.209 13.784 ( 5.692 11.090 8.473) 15.072 14.170 ( -12.952 4.596 20.608) 24.770 15.004 ( 13.091 -18.203 2.215) 22.531 15.339 ( -3.280 -18.790 0.826) 19.092 18.858 ( -0.117 14.643 -0.407) 14.649 18.887 ( -1.836 13.357 -0.063) 13.482 19.112 ( 7.571 18.249 -2.230) 19.882 19.758 ( -21.944 13.149 -13.391) 28.875 20.328 ( 0.213 1.264 -2.880) 3.152 20.428 ( -2.774 4.699 -1.957) 5.797 20.957 ( 1.749 -6.222 -1.679) 6.678 21.287 ( -5.317 -6.142 -7.183) 10.844 22.036 ( 8.725 1.936 -2.162) 9.195 22.251 ( 9.877 -2.026 -6.246) 11.861 22.449 ( -6.162 -0.173 -1.406) 6.323 22.599 ( -6.248 -2.989 -1.062) 7.007 22.991 ( 5.938 0.865 8.309) 10.249 23.185 ( 1.017 0.957 4.246) 4.470 23.453 ( 17.483 -13.395 12.280) 25.217 24.014 ( -5.761 -15.785 0.839) 16.824 ======================= Grid point 57 (24/75) ======================= q-point: (-0.50 0.25 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 109 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.671 ( -12.797 13.298 10.482) 21.224 1.671 ( 12.797 13.298 10.482) 21.224 1.792 ( -16.068 15.563 8.337) 23.873 1.792 ( 16.068 15.563 8.337) 23.873 2.801 ( -9.164 -1.314 -0.062) 9.257 2.801 ( 9.164 -1.314 -0.062) 9.257 2.836 ( -1.282 -0.557 -0.253) 1.421 2.836 ( 1.282 -0.557 -0.253) 1.421 3.053 ( -6.639 7.122 1.548) 9.859 3.053 ( 6.639 7.122 1.548) 9.859 3.530 ( -7.223 5.951 -2.273) 9.631 3.530 ( 7.223 5.951 -2.273) 9.631 3.716 ( -2.833 4.874 -0.211) 5.642 3.716 ( 2.833 4.874 -0.211) 5.642 4.001 ( -6.527 1.810 0.742) 6.814 4.001 ( 6.527 1.810 0.742) 6.814 4.384 ( -3.781 1.719 -3.385) 5.358 4.384 ( 3.781 1.719 -3.385) 5.358 4.563 ( -2.032 -4.699 -0.880) 5.194 4.563 ( 2.032 -4.699 -0.880) 5.194 4.729 ( -4.979 -6.471 -4.477) 9.312 4.729 ( 4.979 -6.471 -4.477) 9.312 4.949 ( -1.258 -2.550 2.016) 3.486 4.949 ( 1.258 -2.550 2.016) 3.486 5.287 ( -2.584 12.515 -4.579) 13.574 5.287 ( 2.584 12.515 -4.579) 13.574 5.759 ( -1.553 2.937 -1.888) 3.822 5.759 ( 1.553 2.937 -1.888) 3.822 6.047 ( -3.759 9.743 1.685) 10.578 6.047 ( 3.759 9.743 1.685) 10.578 6.235 ( -1.114 10.267 0.986) 10.374 6.235 ( 1.114 10.267 0.986) 10.374 6.570 ( -6.158 -4.737 -1.870) 7.991 6.570 ( 6.158 -4.737 -1.870) 7.991 6.851 ( -4.472 -7.530 0.299) 8.763 6.851 ( 4.472 -7.530 0.299) 8.763 7.241 ( -0.768 -0.693 -1.791) 2.068 7.241 ( 0.768 -0.693 -1.791) 2.068 7.672 ( -1.267 -3.001 -1.775) 3.709 7.672 ( 1.267 -3.001 -1.775) 3.709 7.760 ( -5.197 -3.798 0.642) 6.469 7.760 ( 5.197 -3.798 0.642) 6.469 8.229 ( -3.533 0.795 0.587) 3.668 8.229 ( 3.533 0.795 0.587) 3.668 8.445 ( -5.798 -11.740 0.127) 13.094 8.445 ( 5.798 -11.740 0.127) 13.094 8.570 ( -1.395 -6.122 -0.207) 6.282 8.570 ( 1.395 -6.122 -0.207) 6.282 9.479 ( -4.886 10.614 -2.589) 11.968 9.479 ( 4.886 10.614 -2.589) 11.968 10.654 ( -1.338 -11.789 -6.171) 13.374 10.654 ( 1.338 -11.789 -6.171) 13.374 10.803 ( -1.323 5.127 -3.919) 6.588 10.803 ( 1.323 5.127 -3.919) 6.588 10.984 ( -4.701 -2.150 2.687) 5.826 10.984 ( 4.701 -2.150 2.687) 5.826 11.830 ( -1.168 2.676 -5.087) 5.865 11.830 ( 1.168 2.676 -5.087) 5.865 12.164 ( -7.147 4.275 -1.378) 8.441 12.164 ( 7.147 4.275 -1.378) 8.441 12.365 ( -1.559 0.943 -1.200) 2.181 12.365 ( 1.559 0.943 -1.200) 2.181 12.553 ( -11.310 -1.171 -0.360) 11.376 12.553 ( 11.310 -1.171 -0.360) 11.376 13.940 ( -8.557 10.734 13.692) 19.389 13.940 ( 8.557 10.734 13.692) 19.389 15.226 ( -7.384 -19.706 1.067) 21.071 15.226 ( 7.384 -19.706 1.067) 21.071 18.861 ( -0.566 13.938 -0.186) 13.951 18.861 ( 0.566 13.938 -0.186) 13.951 19.346 ( -14.454 19.576 -5.460) 24.939 19.346 ( 14.454 19.576 -5.460) 24.939 20.364 ( -2.615 0.955 0.359) 2.807 20.364 ( 2.615 0.955 0.359) 2.807 21.100 ( -9.268 -7.126 -4.161) 12.409 21.100 ( 9.268 -7.126 -4.161) 12.409 22.234 ( -8.694 1.546 -0.522) 8.846 22.234 ( 8.694 1.546 -0.522) 8.846 22.468 ( -6.143 -2.697 -6.858) 9.594 22.468 ( 6.143 -2.697 -6.858) 9.594 23.125 ( -5.195 2.460 5.691) 8.089 23.125 ( 5.195 2.460 5.691) 8.089 23.813 ( -13.065 -17.807 4.068) 22.457 23.813 ( 13.065 -17.807 4.068) 22.457 ======================= Grid point 60 (25/75) ======================= q-point: ( 0.00 0.38 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.640 ( 0.000 23.903 7.013) 24.911 1.675 ( 0.000 22.150 5.264) 22.766 2.253 ( 0.000 6.273 4.314) 7.613 2.465 ( 0.000 -14.693 1.031) 14.729 2.471 ( 0.000 -7.062 2.020) 7.346 2.705 ( 0.000 -6.689 8.567) 10.869 2.851 ( 0.000 14.688 -0.273) 14.690 2.856 ( 0.000 1.683 3.774) 4.133 3.041 ( 0.000 24.747 7.502) 25.859 3.269 ( 0.000 -3.341 6.075) 6.933 3.396 ( 0.000 -6.560 2.286) 6.947 3.667 ( 0.000 -1.329 -4.874) 5.052 3.793 ( 0.000 11.167 -0.358) 11.173 3.949 ( 0.000 7.244 -8.222) 10.958 4.075 ( 0.000 3.158 -3.757) 4.908 4.151 ( 0.000 -7.497 -6.839) 10.148 4.282 ( 0.000 -6.018 -3.147) 6.792 4.318 ( 0.000 -3.251 -3.219) 4.575 4.461 ( 0.000 -6.443 -2.613) 6.952 4.560 ( 0.000 -2.394 0.767) 2.514 4.609 ( 0.000 8.575 3.197) 9.152 4.759 ( 0.000 -5.042 -2.624) 5.684 4.878 ( 0.000 -7.380 4.881) 8.848 4.925 ( 0.000 -4.555 -1.370) 4.757 5.519 ( 0.000 16.760 -6.569) 18.001 5.600 ( 0.000 11.260 -4.770) 12.228 5.789 ( 0.000 4.486 -5.273) 6.923 5.896 ( 0.000 -0.351 1.536) 1.576 5.996 ( 0.000 8.490 1.722) 8.663 6.276 ( 0.000 -4.239 -0.303) 4.250 6.311 ( 0.000 10.188 -0.323) 10.193 6.470 ( 0.000 5.900 -6.278) 8.615 6.494 ( 0.000 7.178 0.211) 7.181 6.657 ( 0.000 3.984 4.924) 6.334 6.727 ( 0.000 -2.858 -0.790) 2.965 6.798 ( 0.000 -4.534 -1.811) 4.882 7.225 ( 0.000 -8.422 -2.055) 8.670 7.285 ( 0.000 -8.666 -5.992) 10.536 7.297 ( 0.000 -3.276 1.139) 3.468 7.491 ( 0.000 -8.752 -5.198) 10.179 7.774 ( 0.000 7.780 5.484) 9.518 7.990 ( 0.000 -0.948 5.452) 5.534 8.023 ( 0.000 -3.562 0.051) 3.563 8.080 ( 0.000 -4.557 1.589) 4.826 8.137 ( 0.000 -2.570 0.744) 2.676 8.382 ( 0.000 -11.804 1.757) 11.934 8.556 ( 0.000 -0.802 -1.738) 1.914 8.575 ( 0.000 -0.267 -1.204) 1.233 9.618 ( 0.000 15.054 -0.872) 15.079 9.825 ( 0.000 9.217 -6.383) 11.211 10.224 ( 0.000 -10.255 -3.704) 10.904 10.337 ( 0.000 -18.837 -3.902) 19.237 10.862 ( 0.000 2.256 0.525) 2.316 10.862 ( 0.000 1.639 -6.363) 6.570 10.980 ( 0.000 6.781 -2.436) 7.205 11.168 ( 0.000 -0.911 3.669) 3.780 11.824 ( 0.000 -0.766 -4.373) 4.440 11.841 ( 0.000 1.011 -2.431) 2.633 11.963 ( 0.000 5.594 1.099) 5.701 12.096 ( 0.000 1.249 -1.975) 2.337 12.217 ( 0.000 -2.000 0.065) 2.001 12.356 ( 0.000 -8.850 -2.829) 9.291 12.884 ( 0.000 4.013 6.602) 7.726 12.984 ( 0.000 2.118 -5.519) 5.911 13.971 ( 0.000 15.087 1.948) 15.212 14.436 ( 0.000 7.829 15.943) 17.761 14.528 ( 0.000 -12.857 0.261) 12.860 15.013 ( 0.000 -18.552 3.030) 18.798 19.168 ( 0.000 11.825 0.058) 11.825 19.183 ( 0.000 17.645 -1.411) 17.702 19.301 ( 0.000 9.592 -1.234) 9.671 19.847 ( 0.000 -14.227 -3.609) 14.678 20.344 ( 0.000 1.853 -1.619) 2.461 20.564 ( 0.000 -2.426 -13.833) 14.044 21.133 ( 0.000 0.604 -7.032) 7.058 21.138 ( 0.000 -0.649 -10.621) 10.641 21.963 ( 0.000 2.164 -0.595) 2.244 22.047 ( 0.000 -1.817 -1.085) 2.116 22.533 ( 0.000 0.603 1.349) 1.477 22.618 ( 0.000 -4.129 4.234) 5.914 22.931 ( 0.000 -0.701 8.970) 8.997 22.936 ( 0.000 -1.908 14.157) 14.285 23.399 ( 0.000 7.194 2.817) 7.726 23.801 ( 0.000 -13.260 0.184) 13.261 ======================= Grid point 61 (26/75) ======================= q-point: ( 0.25 0.38 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.717 ( 8.510 20.961 6.507) 23.540 1.805 ( 9.736 20.672 7.172) 23.949 2.204 ( -6.531 11.674 5.410) 14.430 2.430 ( -10.240 3.520 3.611) 11.415 2.475 ( 3.014 -11.724 1.088) 12.154 2.597 ( -3.205 -7.576 3.241) 8.841 2.710 ( -1.640 -11.750 6.913) 13.731 2.870 ( -8.634 -4.744 0.615) 9.871 3.137 ( 9.524 20.385 1.610) 22.558 3.316 ( 6.220 11.302 1.859) 13.033 3.548 ( 7.725 -2.042 1.612) 8.152 3.666 ( -0.353 -0.760 -3.362) 3.465 3.762 ( -1.687 6.689 0.655) 6.929 3.918 ( -3.235 8.948 -4.323) 10.451 4.035 ( -0.590 6.825 -6.700) 9.582 4.194 ( 1.944 -4.177 -6.978) 8.362 4.305 ( 2.488 -9.548 -0.063) 9.868 4.400 ( 1.395 -1.469 -2.088) 2.909 4.434 ( -2.631 -2.619 -0.213) 3.718 4.519 ( -1.275 4.120 0.185) 4.317 4.571 ( 0.255 -0.461 1.192) 1.303 4.732 ( -3.030 -3.300 -2.062) 4.932 4.864 ( -1.013 -6.647 4.319) 7.992 4.905 ( -1.981 -5.864 0.754) 6.235 5.521 ( 0.194 15.157 -5.825) 16.239 5.571 ( -2.113 10.747 -4.595) 11.878 5.782 ( -0.455 2.327 -3.539) 4.260 5.823 ( -2.706 -0.231 -1.477) 3.091 6.112 ( 6.240 7.302 0.587) 9.623 6.297 ( -1.446 9.248 -2.075) 9.587 6.347 ( 5.415 -4.298 -1.428) 7.060 6.460 ( -1.117 10.609 -0.369) 10.674 6.469 ( -1.146 6.961 -1.297) 7.172 6.650 ( -0.993 -0.658 0.374) 1.249 6.706 ( -1.697 2.410 1.212) 3.187 6.766 ( -1.922 -6.741 -0.228) 7.014 7.176 ( -1.329 -6.435 -2.185) 6.924 7.245 ( -3.204 -1.034 0.470) 3.399 7.385 ( 4.875 -13.798 -5.859) 15.763 7.497 ( -0.145 -10.668 -4.878) 11.732 7.774 ( 0.808 7.571 4.413) 8.800 7.916 ( -4.349 3.187 4.321) 6.909 8.102 ( 5.895 -4.145 0.456) 7.221 8.136 ( 3.345 -7.705 1.511) 8.535 8.189 ( 3.566 -2.229 1.859) 4.598 8.401 ( 1.681 -9.568 0.981) 9.764 8.469 ( -6.701 -0.146 -1.171) 6.804 8.545 ( -3.145 -1.874 -0.785) 3.745 9.644 ( 2.344 14.867 -1.516) 15.127 9.790 ( -2.937 11.051 -5.088) 12.515 10.280 ( 3.952 -13.642 -4.250) 14.825 10.347 ( 0.647 -18.655 -3.977) 19.085 10.868 ( 0.884 2.881 -3.868) 4.904 10.882 ( 1.428 2.525 -2.344) 3.730 10.967 ( -0.807 4.554 -3.170) 5.607 11.102 ( -5.112 -0.654 1.532) 5.376 11.846 ( 2.380 1.987 -2.379) 3.908 11.905 ( 2.930 3.615 -3.688) 5.938 12.008 ( 4.709 1.482 4.368) 6.591 12.169 ( 5.479 2.756 -3.398) 7.011 12.264 ( 3.394 -4.657 4.232) 7.150 12.327 ( 0.252 -6.977 -5.327) 8.782 12.727 ( -13.022 4.713 3.464) 14.275 12.828 ( -12.321 0.830 -2.615) 12.623 14.047 ( 6.034 15.299 4.135) 16.957 14.331 ( -5.888 11.484 11.157) 17.060 14.677 ( 8.797 -15.836 2.905) 18.347 14.972 ( -3.694 -18.717 2.803) 19.283 19.151 ( -0.704 13.276 -0.233) 13.297 19.172 ( -1.007 16.950 -1.033) 17.011 19.374 ( 6.042 6.911 -1.895) 9.373 19.750 ( -8.142 -9.346 -4.427) 13.162 20.367 ( 2.511 4.379 -1.905) 5.395 20.598 ( -0.543 5.569 -10.897) 12.250 20.846 ( -7.651 -1.780 -0.245) 7.859 21.146 ( -7.970 -8.325 -7.134) 13.554 22.082 ( 8.742 2.716 -2.652) 9.531 22.201 ( 10.107 -3.015 -5.429) 11.862 22.455 ( -6.257 0.912 0.370) 6.334 22.538 ( -5.380 -3.093 0.371) 6.217 23.015 ( 7.870 1.654 8.818) 11.935 23.142 ( 12.922 -4.916 9.569) 16.814 23.367 ( -2.055 3.606 5.758) 7.097 23.727 ( -6.761 -13.437 1.532) 15.120 ======================= Grid point 62 (27/75) ======================= q-point: (-0.50 0.38 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.967 ( -10.771 16.628 7.487) 21.179 1.967 ( 10.771 16.628 7.487) 21.179 2.092 ( -13.627 15.720 6.250) 21.723 2.092 ( 13.627 15.720 6.250) 21.723 2.607 ( -7.400 -14.490 1.678) 16.356 2.607 ( 7.400 -14.490 1.678) 16.356 2.682 ( -6.570 -12.234 2.697) 14.146 2.682 ( 6.570 -12.234 2.697) 14.146 3.338 ( -5.881 14.725 -5.088) 16.652 3.338 ( 5.881 14.725 -5.088) 16.652 3.662 ( -1.377 -0.013 -1.509) 2.043 3.662 ( 1.377 -0.013 -1.509) 2.043 3.795 ( -6.196 10.537 3.215) 12.639 3.795 ( 6.196 10.537 3.215) 12.639 4.113 ( -6.900 6.962 -4.680) 10.862 4.113 ( 6.900 6.962 -4.680) 10.862 4.343 ( -2.441 -5.379 0.332) 5.916 4.343 ( 2.441 -5.379 0.332) 5.916 4.497 ( -3.122 -3.666 -1.431) 5.023 4.497 ( 3.122 -3.666 -1.431) 5.023 4.635 ( -4.966 -0.840 -0.968) 5.129 4.635 ( 4.966 -0.840 -0.968) 5.129 4.860 ( -1.189 -6.435 3.207) 7.287 4.860 ( 1.189 -6.435 3.207) 7.287 5.533 ( -1.108 12.014 -4.898) 13.022 5.533 ( 1.108 12.014 -4.898) 13.022 5.787 ( -1.008 -0.440 -2.948) 3.146 5.787 ( 1.008 -0.440 -2.948) 3.146 6.232 ( -4.615 8.488 -2.068) 9.881 6.232 ( 4.615 8.488 -2.068) 9.881 6.414 ( -1.377 3.710 -0.150) 3.960 6.414 ( 1.377 3.710 -0.150) 3.960 6.554 ( -6.442 5.408 -1.080) 8.480 6.554 ( 6.442 5.408 -1.080) 8.480 6.722 ( -2.123 -4.476 1.268) 5.113 6.722 ( 2.123 -4.476 1.268) 5.113 7.184 ( -1.889 -3.319 -0.794) 3.901 7.184 ( 1.889 -3.319 -0.794) 3.901 7.467 ( -2.594 -13.641 -5.530) 14.946 7.467 ( 2.594 -13.641 -5.530) 14.946 7.826 ( -3.670 6.633 3.913) 8.531 7.826 ( 3.670 6.633 3.913) 8.531 8.188 ( -0.541 -9.904 1.506) 10.032 8.188 ( 0.541 -9.904 1.506) 10.032 8.299 ( -7.716 1.597 0.114) 7.880 8.299 ( 7.716 1.597 0.114) 7.880 8.462 ( -3.743 -5.071 0.023) 6.304 8.462 ( 3.743 -5.071 0.023) 6.304 9.713 ( -3.713 13.707 -3.080) 14.532 9.713 ( 3.713 13.707 -3.080) 14.532 10.344 ( -1.391 -17.599 -4.248) 18.158 10.344 ( 1.391 -17.599 -4.248) 18.158 10.894 ( -1.015 4.311 -3.931) 5.922 10.894 ( 1.015 4.311 -3.931) 5.922 10.992 ( -3.947 0.192 -1.431) 4.202 10.992 ( 3.947 0.192 -1.431) 4.202 11.904 ( -2.233 5.213 -1.843) 5.963 11.904 ( 2.233 5.213 -1.843) 5.963 12.149 ( -6.468 -4.912 2.483) 8.493 12.149 ( 6.468 -4.912 2.483) 8.493 12.412 ( -13.247 3.779 -0.122) 13.776 12.412 ( 13.247 3.779 -0.122) 13.776 12.531 ( -13.460 -1.574 -1.442) 13.628 12.531 ( 13.460 -1.574 -1.442) 13.628 14.193 ( -6.793 14.956 7.927) 18.239 14.193 ( 6.793 14.956 7.927) 18.239 14.854 ( -6.998 -18.558 2.479) 19.987 14.854 ( 6.998 -18.558 2.479) 19.987 19.151 ( -0.630 15.238 -0.597) 15.263 19.151 ( 0.630 15.238 -0.597) 15.263 19.546 ( -9.347 0.478 -3.549) 10.010 19.546 ( 9.347 0.478 -3.549) 10.010 20.467 ( -6.750 9.896 -2.160) 12.172 20.467 ( 6.750 9.896 -2.160) 12.172 20.929 ( -9.783 -10.492 -4.150) 14.934 20.929 ( 9.783 -10.492 -4.150) 14.934 22.275 ( -8.043 2.660 -1.408) 8.587 22.275 ( 8.043 2.660 -1.408) 8.587 22.406 ( -6.590 -3.592 -5.074) 9.059 22.406 ( 6.590 -3.592 -5.074) 9.059 23.193 ( -6.899 4.618 5.888) 10.178 23.193 ( 6.899 4.618 5.888) 10.178 23.512 ( -12.420 -12.885 6.266) 18.962 23.512 ( 12.420 -12.885 6.266) 18.962 ======================= Grid point 65 (28/75) ======================= q-point: ( 0.00 -0.50 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.029 ( 0.000 -0.516 0.975) 1.103 2.029 ( 0.000 0.516 0.975) 1.103 2.148 ( 0.000 -3.824 4.428) 5.851 2.148 ( 0.000 3.824 4.428) 5.851 2.521 ( 0.000 -9.611 6.279) 11.481 2.521 ( 0.000 9.611 6.279) 11.481 2.952 ( 0.000 -3.613 2.342) 4.306 2.952 ( 0.000 3.613 2.342) 4.306 3.258 ( 0.000 -6.497 5.348) 8.415 3.258 ( 0.000 6.497 5.348) 8.415 3.529 ( 0.000 -16.678 0.061) 16.678 3.529 ( 0.000 16.678 0.061) 16.678 3.942 ( 0.000 -6.106 1.815) 6.370 3.942 ( 0.000 6.106 1.815) 6.370 4.073 ( 0.000 -2.784 -7.962) 8.435 4.073 ( 0.000 2.784 -7.962) 8.435 4.262 ( 0.000 -0.154 -0.827) 0.841 4.262 ( 0.000 0.154 -0.827) 0.841 4.465 ( 0.000 -6.992 -6.741) 9.712 4.465 ( 0.000 6.992 -6.741) 9.712 4.757 ( 0.000 -4.565 3.221) 5.587 4.757 ( 0.000 4.565 3.221) 5.587 4.790 ( 0.000 -8.855 0.209) 8.858 4.790 ( 0.000 8.855 0.209) 8.858 5.734 ( 0.000 -2.311 -6.787) 7.170 5.734 ( 0.000 2.311 -6.787) 7.170 5.833 ( 0.000 -3.518 -2.195) 4.147 5.833 ( 0.000 3.518 -2.195) 4.147 6.161 ( 0.000 -7.639 1.298) 7.749 6.161 ( 0.000 7.639 1.298) 7.749 6.498 ( 0.000 -6.122 -4.941) 7.867 6.498 ( 0.000 6.122 -4.941) 7.867 6.583 ( 0.000 -5.343 -0.114) 5.344 6.583 ( 0.000 5.343 -0.114) 5.344 6.787 ( 0.000 -4.316 2.030) 4.770 6.787 ( 0.000 4.316 2.030) 4.770 7.110 ( 0.000 -3.062 -4.111) 5.126 7.110 ( 0.000 3.062 -4.111) 5.126 7.341 ( 0.000 -6.199 -0.285) 6.205 7.341 ( 0.000 6.199 -0.285) 6.205 7.935 ( 0.000 -7.709 1.364) 7.828 7.935 ( 0.000 7.709 1.364) 7.828 8.005 ( 0.000 -1.161 2.190) 2.479 8.005 ( 0.000 1.161 2.190) 2.479 8.178 ( 0.000 -7.665 3.142) 8.284 8.178 ( 0.000 7.665 3.142) 8.284 8.563 ( 0.000 -0.867 -1.350) 1.605 8.563 ( 0.000 0.867 -1.350) 1.605 9.942 ( 0.000 -14.880 -3.503) 15.287 9.942 ( 0.000 14.880 -3.503) 15.287 10.033 ( 0.000 -6.141 -3.439) 7.038 10.033 ( 0.000 6.141 -3.439) 7.038 10.882 ( 0.000 -0.151 -4.125) 4.127 10.882 ( 0.000 0.151 -4.125) 4.127 11.104 ( 0.000 -5.329 0.049) 5.329 11.104 ( 0.000 5.329 0.049) 5.329 11.832 ( 0.000 -1.132 -0.536) 1.253 11.832 ( 0.000 1.132 -0.536) 1.253 12.086 ( 0.000 -4.323 0.630) 4.368 12.086 ( 0.000 4.323 0.630) 4.368 12.211 ( 0.000 -3.384 -3.023) 4.538 12.211 ( 0.000 3.384 -3.023) 4.538 12.962 ( 0.000 -3.342 2.146) 3.972 12.962 ( 0.000 3.342 2.146) 3.972 14.262 ( 0.000 -14.526 0.719) 14.544 14.262 ( 0.000 14.526 0.719) 14.544 14.674 ( 0.000 -15.726 7.352) 17.360 14.674 ( 0.000 15.726 7.352) 17.360 19.338 ( 0.000 -4.303 -0.610) 4.346 19.338 ( 0.000 4.303 -0.610) 4.346 19.536 ( 0.000 -17.266 -1.906) 17.370 19.536 ( 0.000 17.266 -1.906) 17.370 20.444 ( 0.000 -7.544 -5.010) 9.056 20.444 ( 0.000 7.544 -5.010) 9.056 21.138 ( 0.000 -0.105 -10.032) 10.033 21.138 ( 0.000 0.105 -10.032) 10.033 22.007 ( 0.000 -2.251 -1.006) 2.465 22.007 ( 0.000 2.251 -1.006) 2.465 22.558 ( 0.000 -2.074 3.280) 3.881 22.558 ( 0.000 2.074 3.280) 3.881 22.923 ( 0.000 -0.079 10.245) 10.245 22.923 ( 0.000 0.079 10.245) 10.245 23.570 ( 0.000 -10.456 1.381) 10.547 23.570 ( 0.000 10.456 1.381) 10.547 ======================= Grid point 67 (29/75) ======================= q-point: ( 0.25 -0.50 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.101 ( 6.610 -13.698 2.037) 15.346 2.101 ( 6.610 13.698 2.037) 15.346 2.214 ( 5.733 -13.271 4.360) 15.099 2.214 ( 5.733 13.271 4.360) 15.099 2.467 ( -4.934 -12.475 6.241) 14.796 2.467 ( -4.934 12.475 6.241) 14.796 2.711 ( -15.452 -9.930 3.713) 18.739 2.711 ( -15.452 9.930 3.713) 18.739 3.406 ( 8.164 -8.575 1.090) 11.890 3.406 ( 8.164 8.575 1.090) 11.890 3.597 ( 2.966 -8.694 -3.462) 9.817 3.597 ( 2.966 8.694 -3.462) 9.817 3.943 ( 2.552 -12.144 2.913) 12.746 3.943 ( 2.552 12.144 2.913) 12.746 4.096 ( 0.773 -6.884 -5.429) 8.801 4.096 ( 0.773 6.884 -5.429) 8.801 4.265 ( 1.379 -6.632 -1.689) 6.981 4.265 ( 1.379 6.632 -1.689) 6.981 4.481 ( -0.636 -4.827 -5.081) 7.038 4.481 ( -0.636 4.827 -5.081) 7.038 4.718 ( -2.477 -8.092 3.276) 9.075 4.718 ( -2.477 8.092 3.276) 9.075 4.768 ( -1.841 -5.623 1.944) 6.228 4.768 ( -1.841 5.623 1.944) 6.228 5.715 ( -1.026 -1.031 -5.176) 5.377 5.715 ( -1.026 1.031 -5.176) 5.377 5.780 ( -3.431 -1.464 -2.460) 4.469 5.780 ( -3.431 1.464 -2.460) 4.469 6.242 ( 5.821 -6.412 -1.705) 8.826 6.242 ( 5.821 6.412 -1.705) 8.826 6.462 ( -3.000 -6.792 -3.690) 8.292 6.462 ( -3.000 6.792 -3.690) 8.292 6.609 ( 2.135 -4.105 -0.096) 4.628 6.609 ( 2.135 4.105 -0.096) 4.628 6.749 ( -3.090 -2.586 2.223) 4.601 6.749 ( -3.090 2.586 2.223) 4.601 7.145 ( 2.929 -7.045 -4.088) 8.656 7.145 ( 2.929 7.045 -4.088) 8.656 7.304 ( -3.087 -7.526 -1.185) 8.220 7.304 ( -3.087 7.526 -1.185) 8.220 7.939 ( 1.177 -9.079 2.068) 9.386 7.939 ( 1.177 9.079 2.068) 9.386 8.017 ( -0.160 -5.978 3.170) 6.768 8.017 ( -0.160 5.978 3.170) 6.768 8.237 ( 5.042 -6.302 1.303) 8.175 8.237 ( 5.042 6.302 1.303) 8.175 8.503 ( -5.048 -2.372 -0.937) 5.655 8.503 ( -5.048 2.372 -0.937) 5.655 9.964 ( 1.852 -15.108 -3.503) 15.619 9.964 ( 1.852 15.108 -3.503) 15.619 10.032 ( -0.314 -9.776 -3.485) 10.384 10.032 ( -0.314 9.776 -3.485) 10.384 10.902 ( 1.866 -0.557 -4.098) 4.537 10.902 ( 1.866 0.557 -4.098) 4.537 11.055 ( -3.874 -3.927 -1.490) 5.714 11.055 ( -3.874 3.927 -1.490) 5.714 11.898 ( 5.251 -2.889 0.504) 6.014 11.898 ( 5.251 2.889 0.504) 6.014 12.118 ( -1.033 -8.501 2.906) 9.043 12.118 ( -1.033 8.501 2.906) 9.043 12.234 ( 6.136 -3.584 -4.253) 8.281 12.234 ( 6.136 3.584 -4.253) 8.281 12.803 ( -12.896 -2.974 1.500) 13.319 12.803 ( -12.896 2.974 1.500) 13.319 14.349 ( 6.794 -15.145 1.947) 16.712 14.349 ( 6.794 15.145 1.947) 16.712 14.629 ( -4.020 -15.826 6.501) 17.575 14.629 ( -4.020 15.826 6.501) 17.575 19.359 ( 1.946 -6.833 -0.878) 7.159 19.359 ( 1.946 6.833 -0.878) 7.159 19.497 ( -3.182 -15.413 -1.875) 15.850 19.497 ( -3.182 15.413 -1.875) 15.850 20.512 ( 6.053 -9.203 -4.305) 11.827 20.512 ( 6.053 9.203 -4.305) 11.827 20.968 ( -12.418 -9.739 -6.207) 16.958 20.968 ( -12.418 9.739 -6.207) 16.958 22.140 ( 9.326 -3.187 -3.771) 10.553 22.140 ( 9.326 3.187 -3.771) 10.553 22.485 ( -5.585 -2.182 0.813) 6.051 22.485 ( -5.585 2.182 0.813) 6.051 23.060 ( 10.716 -3.182 9.618) 14.747 23.060 ( 10.716 3.182 9.618) 14.747 23.503 ( -6.083 -9.560 2.813) 11.675 23.503 ( -6.083 9.560 2.813) 11.675 ======================= Grid point 69 (30/75) ======================= q-point: (-0.50 -0.50 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.290 ( -8.065 -14.997 4.510) 17.615 2.290 ( 7.682 -14.947 4.510) 17.400 2.290 ( -7.682 14.947 4.510) 17.400 2.290 ( 8.065 14.997 4.510) 17.615 2.409 ( -9.387 -13.809 4.154) 17.206 2.409 ( 7.887 -13.573 4.154) 16.238 2.409 ( -7.887 13.573 4.154) 16.238 2.409 ( 9.387 13.809 4.154) 17.206 3.559 ( -4.472 -8.288 -3.762) 10.141 3.559 ( 2.613 -8.087 -3.762) 9.294 3.559 ( -2.613 8.087 -3.762) 9.294 3.559 ( 4.472 8.288 -3.762) 10.141 4.057 ( -4.722 -12.408 -0.689) 13.294 4.057 ( 4.641 -12.400 -0.689) 13.258 4.057 ( -4.641 12.400 -0.689) 13.258 4.057 ( 4.722 12.408 -0.689) 13.294 4.368 ( -7.607 -7.853 -1.536) 11.040 4.368 ( 7.251 -7.769 -1.536) 10.737 4.368 ( -7.251 7.769 -1.536) 10.737 4.368 ( 7.607 7.853 -1.536) 11.040 4.719 ( -1.708 -7.281 2.735) 7.963 4.719 ( 1.394 -7.264 2.735) 7.886 4.719 ( -1.394 7.264 2.735) 7.886 4.719 ( 1.708 7.281 2.735) 7.963 5.720 ( -1.022 -6.704 -3.665) 7.708 5.720 ( 0.713 -6.694 -3.665) 7.665 5.720 ( -0.713 6.694 -3.665) 7.665 5.720 ( 1.022 6.704 -3.665) 7.708 6.369 ( -5.362 -5.774 -3.691) 8.701 6.369 ( 5.269 -5.753 -3.691) 8.630 6.369 ( -5.269 5.753 -3.691) 8.630 6.369 ( 5.362 5.774 -3.691) 8.701 6.672 ( -2.648 -3.511 1.656) 4.699 6.672 ( 0.114 -3.252 1.656) 3.651 6.672 ( -0.114 3.252 1.656) 3.651 6.672 ( 2.648 3.511 1.656) 4.699 7.223 ( -3.821 -9.063 -2.941) 10.266 7.223 ( 3.638 -9.044 -2.941) 10.183 7.223 ( -3.638 9.044 -2.941) 10.183 7.223 ( 3.821 9.063 -2.941) 10.266 7.985 ( -2.385 -9.677 2.962) 10.398 7.985 ( 2.355 -9.676 2.962) 10.389 7.985 ( -2.355 9.676 2.962) 10.389 7.985 ( 2.385 9.677 2.962) 10.398 8.370 ( -6.563 -4.455 -0.086) 7.932 8.370 ( 6.386 -4.391 -0.086) 7.751 8.370 ( -6.386 4.391 -0.086) 7.751 8.370 ( 6.563 4.455 -0.086) 7.932 10.009 ( -1.565 -16.584 -3.508) 17.023 10.009 ( 1.503 -16.582 -3.508) 17.016 10.009 ( -1.503 16.582 -3.508) 17.016 10.009 ( 1.565 16.584 -3.508) 17.023 10.965 ( -3.296 -2.612 -3.443) 5.435 10.965 ( -0.229 -2.029 -3.443) 4.003 10.965 ( 0.229 2.029 -3.443) 4.003 10.965 ( 3.296 2.612 -3.443) 5.435 12.026 ( -5.268 -6.813 1.372) 8.721 12.026 ( 3.249 -6.490 1.372) 7.386 12.026 ( -3.249 6.490 1.372) 7.386 12.026 ( 5.268 6.813 1.372) 8.721 12.484 ( -14.613 -3.220 -0.397) 14.969 12.484 ( -14.607 3.214 -0.397) 14.962 12.484 ( 14.607 -3.214 -0.397) 14.962 12.484 ( 14.613 3.220 -0.397) 14.969 14.507 ( -6.506 -17.154 4.370) 18.860 14.507 ( 6.042 -17.111 4.370) 18.666 14.507 ( -6.042 17.111 4.370) 18.666 14.507 ( 6.506 17.154 4.370) 18.860 19.420 ( -3.399 -11.548 -1.472) 12.127 19.420 ( 3.349 -11.544 -1.472) 12.110 19.420 ( -3.349 11.544 -1.472) 12.110 19.420 ( 3.399 11.548 -1.472) 12.127 20.700 ( -10.409 -12.594 -3.809) 16.777 20.700 ( 7.901 -12.129 -3.809) 14.969 20.700 ( -7.901 12.129 -3.809) 14.969 20.700 ( 10.409 12.594 -3.809) 16.777 22.336 ( -7.902 -3.438 -3.018) 9.131 22.336 ( -3.930 0.263 -3.018) 4.962 22.336 ( 3.930 -0.263 -3.018) 4.962 22.336 ( 7.902 3.438 -3.018) 9.131 23.312 ( -10.499 -7.780 6.336) 14.523 23.312 ( 3.832 -6.054 6.336) 9.565 23.312 ( -3.832 6.054 6.336) 9.565 23.312 ( 10.499 7.780 6.336) 14.523 ======================= Grid point 90 (31/75) ======================= q-point: ( 0.00 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.117 ( 0.000 0.000 25.573) 25.573 1.191 ( 0.000 0.000 26.477) 26.477 1.944 ( 0.000 0.000 7.308) 7.308 1.994 ( 0.000 0.000 32.452) 32.452 2.281 ( 0.000 0.000 15.918) 15.918 2.338 ( 0.000 0.000 -3.427) 3.427 2.876 ( 0.000 0.000 -7.061) 7.061 2.979 ( 0.000 0.000 -6.618) 6.618 3.023 ( 0.000 0.000 -1.751) 1.751 3.070 ( 0.000 0.000 -1.749) 1.749 3.329 ( 0.000 0.000 -10.030) 10.030 3.380 ( 0.000 0.000 -12.147) 12.147 3.552 ( 0.000 0.000 -2.453) 2.453 3.650 ( 0.000 0.000 1.732) 1.732 3.820 ( 0.000 0.000 -0.746) 0.746 4.226 ( 0.000 0.000 -3.153) 3.153 4.433 ( 0.000 0.000 -2.566) 2.566 4.532 ( 0.000 0.000 -3.854) 3.854 4.560 ( 0.000 0.000 9.352) 9.352 4.637 ( 0.000 0.000 -4.598) 4.598 4.736 ( 0.000 0.000 -8.244) 8.244 4.780 ( 0.000 0.000 -9.089) 9.089 4.805 ( 0.000 0.000 3.442) 3.442 4.890 ( 0.000 0.000 0.550) 0.550 5.015 ( 0.000 0.000 -1.657) 1.657 5.231 ( 0.000 0.000 -1.004) 1.004 5.595 ( 0.000 0.000 1.723) 1.723 5.786 ( 0.000 0.000 8.153) 8.153 5.837 ( 0.000 0.000 4.431) 4.431 5.948 ( 0.000 0.000 6.565) 6.565 5.983 ( 0.000 0.000 1.249) 1.249 6.166 ( 0.000 0.000 -1.492) 1.492 6.336 ( 0.000 0.000 -9.685) 9.685 6.772 ( 0.000 0.000 -5.222) 5.222 6.939 ( 0.000 0.000 -3.403) 3.403 6.999 ( 0.000 0.000 -6.810) 6.810 7.074 ( 0.000 0.000 -7.462) 7.462 7.101 ( 0.000 0.000 -5.077) 5.077 7.534 ( 0.000 0.000 10.949) 10.949 7.786 ( 0.000 0.000 2.410) 2.410 7.946 ( 0.000 0.000 -3.485) 3.485 8.156 ( 0.000 0.000 5.012) 5.012 8.256 ( 0.000 0.000 -3.069) 3.069 8.280 ( 0.000 0.000 -2.725) 2.725 8.460 ( 0.000 0.000 -0.286) 0.286 8.626 ( 0.000 0.000 -2.831) 2.831 8.712 ( 0.000 0.000 -3.329) 3.329 8.767 ( 0.000 0.000 -7.013) 7.013 9.092 ( 0.000 0.000 1.522) 1.522 9.192 ( 0.000 0.000 2.351) 2.351 10.377 ( 0.000 0.000 -4.122) 4.122 10.592 ( 0.000 0.000 -1.242) 1.242 10.604 ( 0.000 0.000 0.108) 0.108 10.684 ( 0.000 0.000 -8.240) 8.240 11.087 ( 0.000 0.000 5.521) 5.521 11.322 ( 0.000 0.000 7.009) 7.009 11.494 ( 0.000 0.000 -7.993) 7.993 11.684 ( 0.000 0.000 -12.589) 12.589 11.775 ( 0.000 0.000 -2.650) 2.650 11.942 ( 0.000 0.000 3.351) 3.351 11.990 ( 0.000 0.000 -2.858) 2.858 12.428 ( 0.000 0.000 -3.025) 3.025 12.591 ( 0.000 0.000 12.421) 12.421 13.048 ( 0.000 0.000 5.095) 5.095 13.777 ( 0.000 0.000 13.681) 13.681 14.914 ( 0.000 0.000 -3.374) 3.374 15.516 ( 0.000 0.000 -0.726) 0.726 15.762 ( 0.000 0.000 -4.495) 4.495 18.522 ( 0.000 0.000 0.721) 0.721 18.549 ( 0.000 0.000 0.650) 0.650 18.621 ( 0.000 0.000 -0.619) 0.619 18.636 ( 0.000 0.000 -0.475) 0.475 20.357 ( 0.000 0.000 0.855) 0.855 20.438 ( 0.000 0.000 0.546) 0.546 21.013 ( 0.000 0.000 -3.934) 3.934 21.240 ( 0.000 0.000 -3.289) 3.289 21.926 ( 0.000 0.000 1.047) 1.047 22.073 ( 0.000 0.000 -1.179) 1.179 22.508 ( 0.000 0.000 -1.117) 1.117 22.694 ( 0.000 0.000 -4.467) 4.467 23.160 ( 0.000 0.000 10.635) 10.635 23.381 ( 0.000 0.000 8.174) 8.174 23.628 ( 0.000 0.000 1.131) 1.131 24.456 ( 0.000 0.000 -11.732) 11.732 ======================= Grid point 91 (32/75) ======================= q-point: ( 0.25 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.255 ( 11.435 0.000 21.369) 24.236 1.429 ( 16.958 0.000 22.187) 27.926 1.821 ( -10.106 0.000 9.236) 13.691 2.025 ( -4.817 0.000 16.243) 16.942 2.340 ( 13.009 0.000 24.903) 28.096 2.410 ( 5.637 0.000 -3.979) 6.900 2.732 ( -8.298 0.000 -5.952) 10.212 2.951 ( -3.020 0.000 -8.820) 9.323 3.105 ( 6.784 0.000 -8.224) 10.661 3.123 ( -3.442 0.000 -4.074) 5.333 3.251 ( 1.892 0.000 4.602) 4.975 3.340 ( -3.475 0.000 -11.483) 11.997 3.654 ( 0.137 0.000 1.201) 1.209 3.723 ( 7.391 0.000 -4.925) 8.881 3.879 ( 5.146 0.000 -0.009) 5.146 4.176 ( -5.249 0.000 0.304) 5.258 4.400 ( -14.812 0.000 16.820) 22.412 4.425 ( 1.598 0.000 -7.530) 7.698 4.535 ( -7.675 0.000 -1.403) 7.802 4.551 ( -0.347 0.000 -5.596) 5.607 4.716 ( 2.630 0.000 -6.229) 6.762 4.745 ( 0.948 0.000 -8.529) 8.581 4.779 ( -0.106 0.000 -6.274) 6.274 4.967 ( -3.393 0.000 -3.509) 4.881 4.980 ( 2.798 0.000 -0.170) 2.803 5.179 ( -4.268 0.000 -0.125) 4.270 5.615 ( 1.881 0.000 2.400) 3.049 5.754 ( -2.884 0.000 6.733) 7.325 5.924 ( 5.201 0.000 1.670) 5.463 5.943 ( -0.160 0.000 5.948) 5.950 5.970 ( -0.979 0.000 3.011) 3.166 6.099 ( -4.154 0.000 0.263) 4.162 6.479 ( 10.680 0.000 -7.622) 13.121 6.775 ( -0.205 0.000 -5.276) 5.280 6.965 ( 2.055 0.000 -4.149) 4.630 7.004 ( 0.388 0.000 -5.174) 5.189 7.056 ( -1.506 0.000 -6.793) 6.958 7.066 ( -3.026 0.000 -3.583) 4.690 7.612 ( 6.722 0.000 10.103) 12.135 7.822 ( 1.702 0.000 -1.060) 2.005 7.901 ( -3.221 0.000 -2.690) 4.196 8.025 ( -9.523 0.000 6.142) 11.332 8.173 ( -0.672 0.000 -1.414) 1.565 8.289 ( -1.672 0.000 -1.826) 2.476 8.552 ( 5.989 0.000 -1.665) 6.216 8.667 ( 5.300 0.000 -0.633) 5.337 8.742 ( -2.235 0.000 -6.244) 6.632 8.854 ( 4.084 0.000 -9.732) 10.554 9.106 ( 1.259 0.000 1.697) 2.113 9.177 ( -1.300 0.000 2.319) 2.659 10.410 ( 2.957 0.000 -4.389) 5.292 10.620 ( -5.038 0.000 -6.850) 8.503 10.628 ( 3.103 0.000 -0.191) 3.109 10.706 ( 4.930 0.000 -3.394) 5.985 11.141 ( 7.414 0.000 -0.042) 7.414 11.402 ( 6.573 0.000 5.422) 8.521 11.536 ( 1.637 0.000 -10.228) 10.359 11.638 ( -2.963 0.000 -9.218) 9.683 11.751 ( -2.237 0.000 -4.020) 4.601 11.770 ( -8.983 0.000 1.915) 9.184 12.146 ( 7.557 0.000 -1.281) 7.665 12.393 ( -3.168 0.000 -2.769) 4.207 12.616 ( 3.030 0.000 11.559) 11.949 12.946 ( -8.318 0.000 5.637) 10.048 13.877 ( 8.713 0.000 14.772) 17.150 14.583 ( -22.215 0.000 9.929) 24.333 15.608 ( 5.057 0.000 -5.312) 7.334 15.750 ( -1.347 0.000 -4.834) 5.018 18.526 ( 0.321 0.000 0.697) 0.767 18.545 ( -0.357 0.000 0.640) 0.733 18.623 ( 0.224 0.000 -0.579) 0.620 18.634 ( -0.180 0.000 -0.483) 0.515 20.361 ( 1.969 0.000 1.198) 2.305 20.492 ( 0.688 0.000 2.261) 2.363 20.985 ( 2.105 0.000 -4.826) 5.265 21.265 ( -2.441 0.000 -6.633) 7.067 21.982 ( 6.550 0.000 0.118) 6.551 22.179 ( 7.943 0.000 -4.431) 9.095 22.414 ( -8.202 0.000 -1.028) 8.266 22.579 ( -8.917 0.000 -4.164) 9.842 23.162 ( 2.066 0.000 10.006) 10.217 23.301 ( -3.062 0.000 8.084) 8.645 23.910 ( 16.542 0.000 -2.571) 16.740 24.402 ( -5.240 0.000 -9.362) 10.728 ======================= Grid point 92 (33/75) ======================= q-point: (-0.50 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.548 ( -14.043 0.000 14.361) 20.086 1.548 ( 14.043 0.000 14.361) 20.086 1.784 ( -14.594 0.000 17.988) 23.163 1.784 ( 14.594 0.000 17.988) 23.163 2.557 ( -7.529 0.000 -5.000) 9.039 2.557 ( 7.529 0.000 -5.000) 9.039 2.741 ( -16.737 0.000 2.003) 16.856 2.741 ( 16.737 0.000 2.003) 16.856 3.192 ( -8.317 0.000 2.865) 8.796 3.192 ( 8.317 0.000 2.865) 8.796 3.240 ( -5.489 0.000 -10.025) 11.429 3.240 ( 5.489 0.000 -10.025) 11.429 3.699 ( -5.213 0.000 3.937) 6.532 3.699 ( 5.213 0.000 3.937) 6.532 4.025 ( -7.556 0.000 1.207) 7.652 4.025 ( 7.556 0.000 1.207) 7.652 4.334 ( -8.082 0.000 3.580) 8.839 4.334 ( 8.082 0.000 3.580) 8.839 4.497 ( -3.870 0.000 -9.105) 9.893 4.497 ( 3.870 0.000 -9.105) 9.893 4.770 ( -0.891 0.000 -5.902) 5.969 4.770 ( 0.891 0.000 -5.902) 5.969 4.836 ( -6.811 0.000 -5.566) 8.796 4.836 ( 6.811 0.000 -5.566) 8.796 5.073 ( -4.851 0.000 -0.364) 4.865 5.073 ( 4.851 0.000 -0.364) 4.865 5.677 ( -3.615 0.000 4.227) 5.562 5.677 ( 3.615 0.000 4.227) 5.562 5.950 ( -0.732 0.000 5.019) 5.072 5.950 ( 0.732 0.000 5.019) 5.072 6.016 ( -3.588 0.000 0.821) 3.681 6.016 ( 3.588 0.000 0.821) 3.681 6.700 ( -7.654 0.000 -6.705) 10.176 6.700 ( 7.654 0.000 -6.705) 10.176 7.014 ( -1.765 0.000 -5.040) 5.340 7.014 ( 1.346 0.000 -4.658) 4.848 7.014 ( -0.242 0.000 -3.354) 3.363 7.014 ( 0.661 0.000 -3.199) 3.267 7.803 ( -10.110 0.000 8.227) 13.035 7.803 ( 10.110 0.000 8.227) 13.035 7.847 ( -1.500 0.000 -2.652) 3.047 7.847 ( 1.500 0.000 -2.652) 3.047 8.225 ( -3.715 0.000 -1.217) 3.910 8.225 ( 3.715 0.000 -1.217) 3.910 8.669 ( -4.469 0.000 -4.208) 6.138 8.669 ( 4.469 0.000 -4.208) 6.138 8.811 ( -6.248 0.000 -5.196) 8.126 8.811 ( 6.248 0.000 -5.196) 8.126 9.141 ( -1.820 0.000 2.090) 2.771 9.141 ( 1.820 0.000 2.090) 2.771 10.501 ( -5.179 0.000 -5.234) 7.363 10.501 ( 5.179 0.000 -5.234) 7.363 10.707 ( -3.267 0.000 -0.551) 3.313 10.707 ( 3.267 0.000 -0.551) 3.313 11.395 ( -12.161 0.000 -10.547) 16.098 11.395 ( 12.161 0.000 -10.547) 16.098 11.575 ( -8.735 0.000 3.321) 9.345 11.575 ( 8.735 0.000 3.321) 9.345 11.680 ( -4.068 0.000 -5.637) 6.952 11.680 ( 4.068 0.000 -5.637) 6.952 12.294 ( -5.795 0.000 -2.096) 6.162 12.294 ( 5.795 0.000 -2.096) 6.162 12.746 ( -8.579 0.000 8.312) 11.945 12.746 ( 8.579 0.000 8.312) 11.945 14.148 ( -16.283 0.000 15.955) 22.797 14.148 ( 16.283 0.000 15.955) 22.797 15.699 ( -3.287 0.000 -5.662) 6.547 15.699 ( 3.287 0.000 -5.662) 6.547 18.535 ( -0.474 0.000 0.653) 0.806 18.535 ( 0.474 0.000 0.653) 0.806 18.629 ( -0.281 0.000 -0.516) 0.587 18.629 ( 0.281 0.000 -0.516) 0.587 20.437 ( -4.200 0.000 2.572) 4.925 20.437 ( 4.200 0.000 2.572) 4.925 21.124 ( -8.499 0.000 -6.316) 10.589 21.124 ( 8.499 0.000 -6.316) 10.589 22.184 ( -10.685 0.000 -2.184) 10.906 22.184 ( 10.685 0.000 -2.184) 10.906 22.379 ( -9.038 0.000 -4.546) 10.117 22.379 ( 9.038 0.000 -4.546) 10.117 23.234 ( -3.511 0.000 8.319) 9.030 23.234 ( 3.511 0.000 8.319) 9.030 24.221 ( -11.376 0.000 -5.731) 12.738 24.221 ( 11.376 0.000 -5.731) 12.738 ======================= Grid point 95 (34/75) ======================= q-point: ( 0.00 0.12 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.261 ( 0.000 12.630 23.049) 26.282 1.283 ( 0.000 9.208 23.017) 24.791 2.071 ( 0.000 10.008 19.599) 22.007 2.163 ( 0.000 15.667 7.890) 17.541 2.349 ( 0.000 9.743 20.347) 22.559 2.438 ( 0.000 9.214 -0.389) 9.222 2.922 ( 0.000 2.779 -1.297) 3.066 2.958 ( 0.000 -5.566 -0.270) 5.572 3.055 ( 0.000 -1.144 -4.166) 4.320 3.091 ( 0.000 9.923 -6.727) 11.988 3.338 ( 0.000 1.496 -11.722) 11.817 3.444 ( 0.000 5.244 -9.090) 10.494 3.529 ( 0.000 -1.252 -1.675) 2.091 3.641 ( 0.000 0.680 -0.473) 0.829 3.797 ( 0.000 -2.744 -0.450) 2.780 4.236 ( 0.000 -0.648 -5.940) 5.975 4.346 ( 0.000 -5.780 -1.719) 6.030 4.507 ( 0.000 -3.259 1.588) 3.625 4.624 ( 0.000 -2.998 -4.388) 5.314 4.626 ( 0.000 3.259 2.676) 4.217 4.707 ( 0.000 -4.878 2.632) 5.543 4.739 ( 0.000 5.050 -7.853) 9.337 4.865 ( 0.000 5.244 -5.022) 7.261 4.912 ( 0.000 -1.345 -0.377) 1.397 5.056 ( 0.000 4.992 -5.614) 7.513 5.201 ( 0.000 -3.041 0.192) 3.048 5.591 ( 0.000 -0.146 -0.410) 0.435 5.833 ( 0.000 1.021 3.429) 3.578 5.856 ( 0.000 5.996 8.652) 10.527 6.034 ( 0.000 6.273 4.679) 7.826 6.038 ( 0.000 5.074 -1.621) 5.327 6.224 ( 0.000 6.567 1.477) 6.731 6.329 ( 0.000 -0.530 -8.012) 8.030 6.719 ( 0.000 -4.352 -5.425) 6.954 6.936 ( 0.000 -3.982 -8.233) 9.145 6.964 ( 0.000 -10.712 -0.336) 10.717 7.008 ( 0.000 6.384 -4.575) 7.854 7.157 ( 0.000 5.188 -4.748) 7.032 7.635 ( 0.000 7.751 7.739) 10.953 7.696 ( 0.000 -8.574 1.806) 8.762 7.860 ( 0.000 -8.665 -3.153) 9.221 8.177 ( 0.000 1.451 4.442) 4.673 8.211 ( 0.000 -4.263 -2.333) 4.860 8.219 ( 0.000 -5.467 -2.082) 5.850 8.454 ( 0.000 -3.438 2.369) 4.176 8.560 ( 0.000 -6.687 -0.927) 6.751 8.576 ( 0.000 -4.396 -3.578) 5.668 8.730 ( 0.000 -3.906 -5.320) 6.600 9.243 ( 0.000 5.024 1.890) 5.368 9.275 ( 0.000 12.033 -5.158) 13.092 10.434 ( 0.000 4.339 -5.422) 6.944 10.508 ( 0.000 -7.538 -3.822) 8.452 10.629 ( 0.000 2.821 -0.288) 2.836 10.693 ( 0.000 0.859 -5.053) 5.126 11.142 ( 0.000 4.341 3.849) 5.801 11.243 ( 0.000 -9.774 2.653) 10.127 11.546 ( 0.000 6.101 -4.783) 7.752 11.680 ( 0.000 0.043 -10.567) 10.567 11.748 ( 0.000 1.430 -3.333) 3.627 11.994 ( 0.000 0.347 -3.079) 3.099 12.144 ( 0.000 14.359 -0.675) 14.375 12.427 ( 0.000 -0.423 -3.622) 3.646 12.591 ( 0.000 0.906 11.840) 11.874 13.035 ( 0.000 -1.050 5.927) 6.020 13.811 ( 0.000 3.458 13.134) 13.582 14.867 ( 0.000 -4.792 -2.805) 5.553 15.233 ( 0.000 -22.072 9.590) 24.065 15.648 ( 0.000 -10.970 -3.257) 11.443 18.630 ( 0.000 8.111 0.384) 8.120 18.662 ( 0.000 13.362 -0.321) 13.366 18.714 ( 0.000 8.114 -0.482) 8.129 19.032 ( 0.000 32.807 -15.234) 36.171 20.322 ( 0.000 -3.484 0.812) 3.578 20.414 ( 0.000 -2.359 0.391) 2.391 21.011 ( 0.000 -0.239 -4.335) 4.342 21.204 ( 0.000 -3.643 -3.244) 4.878 21.930 ( 0.000 0.438 1.097) 1.181 22.069 ( 0.000 -0.353 -1.044) 1.102 22.509 ( 0.000 0.123 -1.067) 1.074 22.683 ( 0.000 -1.149 -4.384) 4.532 23.162 ( 0.000 0.113 10.787) 10.788 23.384 ( 0.000 0.452 7.712) 7.725 23.553 ( 0.000 -7.147 4.965) 8.702 24.316 ( 0.000 -12.526 -7.426) 14.562 ======================= Grid point 96 (35/75) ======================= q-point: ( 0.25 0.12 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.395 ( 11.835 12.024 19.857) 26.057 1.500 ( 15.492 7.304 19.849) 26.217 1.998 ( -10.313 14.243 8.436) 19.504 2.067 ( -7.127 5.941 13.794) 16.624 2.401 ( 9.106 8.577 15.959) 20.278 2.548 ( 7.480 11.216 2.951) 13.801 2.814 ( -6.477 6.031 -3.854) 9.652 2.933 ( -3.114 -0.361 -7.406) 8.042 3.074 ( -1.227 -4.181 -2.863) 5.213 3.175 ( 7.043 2.271 -0.063) 7.401 3.259 ( -1.596 4.577 -2.283) 5.358 3.421 ( -1.758 7.182 -10.729) 13.030 3.596 ( -2.873 -4.229 0.165) 5.115 3.681 ( 5.778 -2.545 -5.761) 8.547 3.883 ( 7.095 -0.505 0.699) 7.147 4.202 ( -5.391 0.999 0.753) 5.535 4.325 ( -1.544 -3.446 0.048) 3.777 4.463 ( -8.577 0.191 8.356) 11.976 4.520 ( -2.003 -2.552 -4.306) 5.391 4.559 ( -5.814 -0.235 -6.154) 8.469 4.675 ( 3.400 -1.935 -1.612) 4.231 4.771 ( 2.186 3.469 -7.979) 8.970 4.826 ( -1.093 4.228 -5.891) 7.334 4.944 ( -2.278 -1.465 -2.671) 3.804 5.050 ( 0.848 5.930 -4.507) 7.497 5.158 ( -3.292 -1.970 0.788) 3.916 5.626 ( 2.668 0.703 0.142) 2.763 5.786 ( -3.360 1.594 4.278) 5.668 5.912 ( 2.864 3.168 3.714) 5.660 6.001 ( -1.761 4.420 1.434) 4.969 6.069 ( 1.733 7.581 3.225) 8.419 6.170 ( -3.462 7.559 3.190) 8.905 6.438 ( 8.521 -3.580 -6.711) 11.422 6.700 ( -1.659 -5.833 -5.124) 7.939 6.929 ( 0.190 -5.308 -4.198) 6.770 6.974 ( -0.406 -6.897 -4.159) 8.064 7.046 ( 2.833 6.460 -4.462) 8.347 7.153 ( -0.882 5.425 -4.535) 7.126 7.664 ( 3.811 3.794 8.553) 10.103 7.732 ( 1.527 -7.784 -0.975) 7.993 7.825 ( -2.451 -7.374 -2.748) 8.242 8.019 ( -8.499 -1.351 3.698) 9.366 8.177 ( -0.041 0.040 -0.044) 0.072 8.273 ( -0.421 -1.228 -1.125) 1.717 8.524 ( 5.690 -4.707 -0.125) 7.385 8.580 ( 2.471 -5.965 -1.398) 6.606 8.654 ( 2.281 -10.131 -4.556) 11.340 8.719 ( -1.028 -5.074 -4.311) 6.737 9.242 ( 0.030 5.902 1.384) 6.062 9.276 ( -0.540 10.600 -3.949) 11.325 10.465 ( 2.746 4.226 -5.758) 7.653 10.585 ( 2.522 -4.955 -8.255) 9.953 10.654 ( 1.524 1.900 -1.187) 2.710 10.692 ( 2.096 0.084 -2.600) 3.341 11.080 ( -0.483 -2.856 3.365) 4.440 11.299 ( -0.105 -11.723 0.170) 11.724 11.573 ( 2.282 5.293 -5.287) 7.822 11.663 ( -1.183 1.740 -8.423) 8.682 11.757 ( 2.438 6.970 -3.660) 8.241 11.995 ( -1.868 10.933 -2.653) 11.404 12.184 ( 3.785 5.545 -1.711) 6.928 12.383 ( -3.494 -1.191 -3.346) 4.982 12.605 ( 2.222 -0.940 11.521) 11.771 12.931 ( -8.541 -1.355 6.203) 10.642 13.909 ( 8.451 3.343 14.084) 16.762 14.547 ( -19.721 -3.078 10.618) 22.608 15.407 ( 8.678 -17.126 -0.607) 19.208 15.625 ( -2.132 -11.719 -3.369) 12.379 18.631 ( 0.141 8.207 0.361) 8.216 18.650 ( -0.750 10.616 -0.009) 10.642 18.744 ( 2.438 12.125 -1.231) 12.429 18.939 ( -6.363 26.862 -8.930) 29.014 20.337 ( 2.416 -2.357 0.996) 3.519 20.469 ( 1.059 -2.217 1.934) 3.127 20.963 ( 1.073 -2.254 -4.522) 5.165 21.231 ( -2.528 -3.522 -6.705) 7.984 21.990 ( 6.607 0.793 0.032) 6.654 22.173 ( 7.819 -0.633 -4.124) 8.862 22.415 ( -8.141 0.165 -1.064) 8.212 22.568 ( -8.786 -1.065 -4.045) 9.730 23.170 ( 2.359 0.883 10.068) 10.379 23.304 ( -2.717 0.329 7.926) 8.385 23.828 ( 15.667 -7.880 0.548) 17.546 24.273 ( -4.276 -11.798 -5.859) 13.849 ======================= Grid point 97 (36/75) ======================= q-point: (-0.50 0.12 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.705 ( -15.010 13.127 13.227) 23.929 1.705 ( 15.010 13.127 13.227) 23.929 1.831 ( -13.609 5.462 17.009) 22.458 1.831 ( 13.609 5.462 17.009) 22.458 2.626 ( -7.982 7.521 -2.437) 11.235 2.626 ( 7.982 7.521 -2.437) 11.235 2.778 ( -9.683 2.487 -2.486) 10.302 2.778 ( 9.683 2.487 -2.486) 10.302 3.166 ( -7.434 -1.638 4.670) 8.930 3.166 ( 7.434 -1.638 4.670) 8.930 3.333 ( -5.785 7.533 -8.389) 12.673 3.333 ( 5.785 7.533 -8.389) 12.673 3.629 ( -6.768 -4.046 1.963) 8.126 3.629 ( 6.768 -4.046 1.963) 8.126 4.054 ( -7.753 0.801 1.503) 7.938 4.054 ( 7.753 0.801 1.503) 7.938 4.330 ( -5.760 0.601 3.407) 6.719 4.330 ( 5.760 0.601 3.407) 6.719 4.499 ( -1.479 -0.532 -7.872) 8.027 4.499 ( 1.479 -0.532 -7.872) 8.027 4.768 ( -3.854 -2.514 -3.429) 5.738 4.768 ( 3.854 -2.514 -3.429) 5.738 4.850 ( -4.238 3.912 -7.053) 9.111 4.850 ( 4.238 3.912 -7.053) 9.111 5.091 ( -2.523 1.894 -0.910) 3.284 5.091 ( 2.523 1.894 -0.910) 3.284 5.700 ( -4.031 1.419 1.950) 4.698 5.700 ( 4.031 1.419 1.950) 4.698 5.961 ( -1.908 2.929 2.222) 4.142 5.961 ( 1.908 2.929 2.222) 4.142 6.109 ( -2.069 8.102 3.886) 9.221 6.109 ( 2.069 8.102 3.886) 9.221 6.618 ( -6.475 -6.597 -5.787) 10.906 6.618 ( 6.475 -6.597 -5.787) 10.906 6.947 ( -1.424 -4.731 -3.924) 6.309 6.947 ( 1.424 -4.731 -3.924) 6.309 7.111 ( -2.729 5.988 -3.921) 7.660 7.111 ( 2.729 5.988 -3.921) 7.660 7.746 ( -0.950 -6.095 0.312) 6.177 7.746 ( 0.950 -6.095 0.312) 6.177 7.839 ( -6.618 -0.326 3.842) 7.659 7.839 ( 6.618 -0.326 3.842) 7.659 8.225 ( -3.211 0.093 -0.692) 3.287 8.225 ( 3.211 0.093 -0.692) 3.287 8.629 ( -2.265 -5.432 -4.782) 7.583 8.629 ( 2.265 -5.432 -4.782) 7.583 8.666 ( -3.551 -9.473 -1.180) 10.185 8.666 ( 3.551 -9.473 -1.180) 10.185 9.252 ( -1.028 8.216 -0.521) 8.296 9.252 ( 1.028 8.216 -0.521) 8.296 10.542 ( -3.861 2.718 -7.012) 8.453 10.542 ( 3.861 2.718 -7.012) 8.453 10.706 ( -2.141 -0.217 -1.391) 2.562 10.706 ( 2.141 -0.217 -1.391) 2.562 11.190 ( -8.063 -12.198 -1.393) 14.688 11.190 ( 8.063 -12.198 -1.393) 14.688 11.627 ( -2.241 2.433 -6.874) 7.628 11.627 ( 2.241 2.433 -6.874) 7.628 11.880 ( -7.349 15.125 -1.867) 16.919 11.880 ( 7.349 15.125 -1.867) 16.919 12.289 ( -5.025 -0.578 -3.032) 5.897 12.289 ( 5.025 -0.578 -3.032) 5.897 12.726 ( -8.671 -1.961 8.606) 12.373 12.726 ( 8.671 -1.961 8.606) 12.373 14.163 ( -14.749 1.704 15.134) 21.201 14.163 ( 14.749 1.704 15.134) 21.201 15.551 ( -4.804 -13.611 -3.347) 14.817 15.551 ( 4.804 -13.611 -3.347) 14.817 18.637 ( -0.435 8.799 0.251) 8.813 18.637 ( 0.435 8.799 0.251) 8.813 18.817 ( -4.415 18.273 -3.354) 19.096 18.817 ( 4.415 18.273 -3.354) 19.096 20.418 ( -4.265 -1.807 2.395) 5.215 20.418 ( 4.265 -1.807 2.395) 5.215 21.090 ( -8.326 -3.527 -6.281) 11.010 21.090 ( 8.326 -3.527 -6.281) 11.010 22.190 ( -10.525 0.592 -2.132) 10.756 22.190 ( 10.525 0.592 -2.132) 10.756 22.370 ( -9.013 -0.908 -4.450) 10.093 22.370 ( 9.013 -0.908 -4.450) 10.093 23.243 ( -3.305 0.991 8.281) 8.971 23.243 ( 3.305 0.991 8.281) 8.971 24.116 ( -10.237 -9.932 -3.024) 14.580 24.116 ( 10.237 -9.932 -3.024) 14.580 ======================= Grid point 100 (37/75) ======================= q-point: ( 0.00 0.25 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 111 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.526 ( 0.000 15.164 16.326) 22.282 1.541 ( 0.000 15.819 19.180) 24.862 2.233 ( 0.000 7.537 9.492) 12.120 2.524 ( 0.000 18.376 7.364) 19.797 2.619 ( 0.000 6.080 3.464) 6.998 2.623 ( 0.000 9.239 7.069) 11.633 2.883 ( 0.000 -4.190 4.708) 6.302 2.884 ( 0.000 5.364 7.756) 9.430 3.052 ( 0.000 -2.147 1.211) 2.465 3.291 ( 0.000 7.903 -3.479) 8.635 3.368 ( 0.000 1.411 -10.601) 10.694 3.564 ( 0.000 8.953 -6.521) 11.076 3.566 ( 0.000 7.040 -0.718) 7.076 3.706 ( 0.000 -6.366 0.714) 6.406 3.756 ( 0.000 10.099 -7.398) 12.519 4.173 ( 0.000 -5.812 -6.455) 8.686 4.249 ( 0.000 -4.344 -6.152) 7.531 4.387 ( 0.000 -7.119 3.468) 7.919 4.585 ( 0.000 -5.694 -0.444) 5.712 4.609 ( 0.000 0.295 -1.926) 1.948 4.665 ( 0.000 -0.402 6.484) 6.496 4.772 ( 0.000 -4.777 -4.690) 6.694 4.907 ( 0.000 2.086 -1.540) 2.593 5.044 ( 0.000 11.837 -7.371) 13.944 5.118 ( 0.000 -4.147 3.060) 5.154 5.199 ( 0.000 10.387 -10.144) 14.519 5.603 ( 0.000 1.679 -4.044) 4.378 5.887 ( 0.000 4.515 0.614) 4.557 5.937 ( 0.000 0.547 2.865) 2.917 6.149 ( 0.000 5.832 0.845) 5.893 6.162 ( 0.000 6.808 -4.282) 8.042 6.328 ( 0.000 0.720 -2.995) 3.080 6.406 ( 0.000 10.381 5.200) 11.611 6.655 ( 0.000 -1.093 -5.037) 5.154 6.778 ( 0.000 -6.869 2.327) 7.253 6.851 ( 0.000 -4.983 -6.716) 8.363 7.143 ( 0.000 6.111 -5.955) 8.533 7.232 ( 0.000 1.942 -2.674) 3.305 7.487 ( 0.000 -12.019 0.689) 12.039 7.627 ( 0.000 -14.025 -3.064) 14.356 7.785 ( 0.000 6.894 6.685) 9.603 8.104 ( 0.000 -5.745 -1.590) 5.961 8.109 ( 0.000 -4.565 -0.451) 4.587 8.191 ( 0.000 -1.118 3.423) 3.601 8.303 ( 0.000 -8.645 3.730) 9.416 8.493 ( 0.000 -3.260 -3.007) 4.435 8.539 ( 0.000 0.849 -1.662) 1.866 8.619 ( 0.000 -7.222 -2.637) 7.689 9.380 ( 0.000 9.071 0.770) 9.103 9.482 ( 0.000 9.763 -7.098) 12.071 10.332 ( 0.000 -10.224 -4.881) 11.330 10.450 ( 0.000 -4.859 -6.848) 8.397 10.719 ( 0.000 1.944 -3.604) 4.095 10.732 ( 0.000 7.700 -2.029) 7.963 11.031 ( 0.000 -9.623 3.456) 10.225 11.199 ( 0.000 0.629 -0.237) 0.672 11.656 ( 0.000 4.917 -5.451) 7.342 11.707 ( 0.000 3.164 -4.590) 5.575 11.836 ( 0.000 6.315 -3.370) 7.158 12.002 ( 0.000 0.506 -3.801) 3.835 12.318 ( 0.000 1.218 1.501) 1.933 12.394 ( 0.000 -3.343 -4.038) 5.243 12.706 ( 0.000 11.611 3.936) 12.260 13.022 ( 0.000 -0.055 7.161) 7.161 13.913 ( 0.000 7.158 11.366) 13.432 14.735 ( 0.000 -8.575 -1.241) 8.665 14.868 ( 0.000 -13.471 14.860) 20.057 15.379 ( 0.000 -15.741 -0.802) 15.762 18.849 ( 0.000 13.955 -0.423) 13.962 18.923 ( 0.000 12.647 -0.169) 12.648 18.977 ( 0.000 17.320 -1.842) 17.417 19.588 ( 0.000 19.702 -22.637) 30.010 20.250 ( 0.000 -2.312 -1.111) 2.565 20.355 ( 0.000 -3.411 -0.215) 3.418 21.001 ( 0.000 -0.907 -5.501) 5.576 21.105 ( 0.000 -6.237 -3.373) 7.091 21.944 ( 0.000 1.036 1.101) 1.512 22.058 ( 0.000 -0.864 -0.691) 1.106 22.515 ( 0.000 0.508 -1.000) 1.122 22.651 ( 0.000 -2.118 -3.886) 4.426 23.164 ( 0.000 0.095 11.323) 11.323 23.393 ( 0.000 -8.219 11.170) 13.868 23.407 ( 0.000 2.218 6.325) 6.703 24.048 ( 0.000 -13.879 -2.983) 14.196 ======================= Grid point 101 (38/75) ======================= q-point: ( 0.25 0.25 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.648 ( 11.339 13.722 17.211) 24.760 1.701 ( 11.980 12.944 14.715) 22.969 2.163 ( -7.032 8.007 9.562) 14.318 2.344 ( -13.304 14.958 8.023) 21.566 2.610 ( 4.257 4.571 4.644) 7.783 2.737 ( 4.014 6.491 1.105) 7.711 2.896 ( 2.359 7.110 4.821) 8.908 2.911 ( -3.476 -4.860 -2.287) 6.397 3.034 ( -0.560 -0.037 2.201) 2.272 3.175 ( -3.588 1.797 3.159) 5.107 3.419 ( 2.489 8.154 -2.634) 8.923 3.538 ( 1.546 7.760 -5.760) 9.787 3.645 ( -4.089 6.560 -5.718) 9.615 3.681 ( 1.871 5.364 -8.119) 9.909 3.841 ( 8.748 -3.349 2.255) 9.635 4.170 ( -3.633 -4.680 -2.722) 6.520 4.282 ( 2.746 -1.157 -3.607) 4.679 4.418 ( 3.042 -4.987 -1.470) 6.024 4.485 ( -6.849 1.728 5.161) 8.748 4.539 ( -4.312 -2.548 -3.006) 5.841 4.649 ( 0.156 -1.183 1.352) 1.803 4.751 ( -2.325 -5.253 -2.626) 6.317 4.922 ( 0.603 3.405 -1.935) 3.962 5.025 ( -2.660 5.298 -5.240) 7.912 5.126 ( 1.510 2.839 -0.567) 3.265 5.190 ( -0.730 9.557 -8.907) 13.084 5.640 ( 2.877 1.081 -3.615) 4.744 5.801 ( -4.393 0.360 0.235) 4.414 6.009 ( 2.771 4.563 0.874) 5.409 6.100 ( -2.162 5.193 -3.167) 6.456 6.241 ( 4.082 10.017 2.969) 11.217 6.356 ( -0.415 4.844 1.033) 4.970 6.382 ( 1.825 3.396 0.559) 3.896 6.606 ( -3.715 -2.494 -4.501) 6.347 6.799 ( 1.435 -6.569 0.696) 6.760 6.851 ( -0.244 -5.909 -5.388) 8.000 7.157 ( 1.260 3.399 -4.608) 5.863 7.232 ( -0.672 2.342 -2.436) 3.445 7.520 ( 2.725 -11.946 -2.137) 12.438 7.611 ( -1.419 -12.395 -3.699) 13.013 7.782 ( 0.623 4.854 6.403) 8.058 7.985 ( -6.684 -1.173 2.922) 7.389 8.146 ( 3.346 -2.776 -0.441) 4.370 8.262 ( 1.861 -0.708 0.872) 2.173 8.355 ( 4.070 -9.409 1.770) 10.403 8.467 ( -1.775 -5.928 -3.073) 6.909 8.544 ( 0.275 -2.246 -1.548) 2.741 8.602 ( -1.642 -6.894 -1.859) 7.326 9.389 ( 0.906 9.270 -0.058) 9.314 9.466 ( -1.576 9.589 -5.396) 11.116 10.411 ( 5.705 -11.626 -7.136) 14.786 10.471 ( 1.661 -5.961 -7.238) 9.522 10.722 ( 0.354 2.413 -3.269) 4.078 10.731 ( -0.074 6.232 -2.328) 6.653 11.003 ( -1.410 -6.033 2.803) 6.800 11.139 ( -4.970 -3.315 0.115) 5.976 11.672 ( 1.229 5.739 -5.577) 8.097 11.706 ( 0.056 3.409 -6.237) 7.108 11.940 ( 8.565 9.666 -0.988) 12.952 12.081 ( 5.929 0.382 -3.320) 6.805 12.316 ( -1.199 -1.857 -2.895) 3.643 12.374 ( -2.076 3.865 -3.547) 5.642 12.618 ( -4.956 4.537 8.660) 10.961 12.905 ( -9.520 -0.952 6.928) 11.812 14.011 ( 8.059 7.242 11.921) 16.109 14.498 ( -13.062 -1.105 10.276) 16.657 15.065 ( 9.670 -16.822 3.226) 19.669 15.344 ( -3.175 -16.234 -0.731) 16.557 18.849 ( 0.109 13.774 -0.295) 13.778 18.885 ( -1.813 13.411 -0.087) 13.533 19.054 ( 5.486 17.209 -3.013) 18.312 19.434 ( -10.979 19.773 -14.962) 27.118 20.289 ( 3.436 -1.638 -0.418) 3.829 20.421 ( 2.424 -2.090 0.431) 3.229 20.897 ( -1.894 -4.469 -3.607) 6.047 21.132 ( -3.130 -6.536 -6.961) 10.049 22.012 ( 6.720 1.507 -0.240) 6.891 22.154 ( 7.496 -1.265 -3.334) 8.301 22.422 ( -7.956 0.556 -1.190) 8.064 22.540 ( -8.409 -1.800 -3.603) 9.324 23.195 ( 3.422 1.604 10.371) 11.038 23.319 ( -1.531 1.405 7.506) 7.788 23.646 ( 12.578 -9.589 6.138) 16.966 24.011 ( -3.580 -13.910 -1.456) 14.437 ======================= Grid point 102 (39/75) ======================= q-point: (-0.50 0.25 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 109 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.932 ( -11.078 10.750 12.793) 20.049 1.932 ( 11.078 10.750 12.793) 20.049 2.018 ( -14.107 12.050 12.312) 22.266 2.018 ( 14.107 12.050 12.312) 22.266 2.757 ( -8.161 -3.391 -4.515) 9.923 2.757 ( 8.161 -3.391 -4.515) 9.923 2.839 ( -5.367 8.815 0.182) 10.322 2.839 ( 5.367 8.815 0.182) 10.322 3.110 ( -4.864 -2.786 4.670) 7.296 3.110 ( 4.864 -2.786 4.670) 7.296 3.500 ( -4.981 10.497 -2.162) 11.818 3.500 ( 4.981 10.497 -2.162) 11.818 3.659 ( -6.192 6.380 -4.082) 9.783 3.659 ( 6.192 6.380 -4.082) 9.783 4.020 ( -7.894 -3.368 1.048) 8.646 4.020 ( 7.894 -3.368 1.048) 8.646 4.363 ( -5.164 1.415 0.694) 5.399 4.363 ( 5.164 1.415 0.694) 5.399 4.480 ( -1.449 -0.406 -3.626) 3.926 4.480 ( 1.449 -0.406 -3.626) 3.926 4.682 ( -3.120 -5.244 -0.510) 6.123 4.682 ( 3.120 -5.244 -0.510) 6.123 4.952 ( -2.795 3.600 -2.892) 5.398 4.952 ( 2.795 3.600 -2.892) 5.398 5.166 ( -1.581 7.438 -5.663) 9.481 5.166 ( 1.581 7.438 -5.663) 9.481 5.713 ( -3.700 0.153 -1.959) 4.190 5.713 ( 3.700 0.153 -1.959) 4.190 6.055 ( -1.970 5.550 -1.300) 6.031 6.055 ( 1.970 5.550 -1.300) 6.031 6.305 ( -2.326 11.100 5.117) 12.442 6.305 ( 2.326 11.100 5.117) 12.442 6.501 ( -5.971 -4.347 -4.271) 8.532 6.501 ( 5.971 -4.347 -4.271) 8.532 6.832 ( -1.444 -6.506 -2.525) 7.127 6.832 ( 1.444 -6.506 -2.525) 7.127 7.197 ( -2.143 1.847 -2.558) 3.814 7.197 ( 2.143 1.847 -2.558) 3.814 7.574 ( -1.938 -11.251 -4.582) 12.302 7.574 ( 1.938 -11.251 -4.582) 12.302 7.848 ( -5.323 1.641 5.351) 7.724 7.848 ( 5.323 1.641 5.351) 7.724 8.235 ( -3.822 1.052 0.166) 3.967 8.235 ( 3.822 1.052 0.166) 3.967 8.432 ( -2.257 -10.566 -1.683) 10.934 8.432 ( 2.257 -10.566 -1.683) 10.934 8.559 ( -1.534 -5.008 -1.002) 5.333 8.559 ( 1.534 -5.008 -1.002) 5.333 9.422 ( -2.060 9.582 -2.274) 10.061 9.422 ( 2.060 9.582 -2.274) 10.061 10.492 ( -0.774 -9.632 -8.344) 12.767 10.492 ( 0.774 -9.632 -8.344) 12.767 10.730 ( -0.121 3.482 -2.751) 4.439 10.730 ( 0.121 3.482 -2.751) 4.439 11.026 ( -4.003 -4.592 1.271) 6.222 11.026 ( 4.003 -4.592 1.271) 6.222 11.698 ( -0.943 5.282 -6.246) 8.234 11.698 ( 0.943 5.282 -6.246) 8.234 12.145 ( -5.962 9.759 0.049) 11.436 12.145 ( 5.962 9.759 0.049) 11.436 12.273 ( -1.513 0.252 -5.361) 5.577 12.273 ( 1.513 0.252 -5.361) 5.577 12.677 ( -9.389 -2.905 8.888) 13.251 12.677 ( 9.389 -2.905 8.888) 13.251 14.228 ( -11.410 5.399 12.551) 17.801 14.228 ( 11.410 5.399 12.551) 17.801 15.240 ( -6.367 -17.206 -0.033) 18.346 15.240 ( 6.367 -17.206 -0.033) 18.346 18.857 ( -0.753 13.498 -0.086) 13.519 18.857 ( 0.753 13.498 -0.086) 13.519 19.209 ( -8.808 18.775 -6.887) 21.852 19.209 ( 8.808 18.775 -6.887) 21.852 20.383 ( -4.470 -0.952 1.490) 4.807 20.383 ( 4.470 -0.952 1.490) 4.807 20.987 ( -7.912 -7.044 -6.131) 12.239 20.987 ( 7.912 -7.044 -6.131) 12.239 22.207 ( -10.119 1.194 -2.073) 10.398 22.207 ( 10.119 1.194 -2.073) 10.398 22.346 ( -8.976 -1.607 -4.099) 9.998 22.346 ( 8.976 -1.607 -4.099) 9.998 23.275 ( -3.028 2.470 8.143) 9.032 23.275 ( 3.028 2.470 8.143) 9.032 23.882 ( -8.443 -13.048 1.959) 15.664 23.882 ( 8.443 -13.048 1.959) 15.664 ======================= Grid point 105 (40/75) ======================= q-point: ( 0.00 0.38 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.842 ( 0.000 16.705 10.413) 19.685 1.868 ( 0.000 17.516 13.782) 22.288 2.363 ( 0.000 1.806 5.536) 5.823 2.528 ( 0.000 -12.714 4.796) 13.588 2.533 ( 0.000 -3.440 4.269) 5.482 2.858 ( 0.000 11.439 0.790) 11.466 2.901 ( 0.000 -8.896 2.195) 9.162 2.930 ( 0.000 3.115 8.559) 9.108 3.211 ( 0.000 19.231 6.039) 20.157 3.378 ( 0.000 2.861 4.176) 5.062 3.431 ( 0.000 4.068 -3.135) 5.136 3.573 ( 0.000 -6.555 1.417) 6.707 3.769 ( 0.000 10.373 -7.910) 13.045 3.785 ( 0.000 12.408 -1.775) 12.535 3.940 ( 0.000 6.080 -8.251) 10.249 4.031 ( 0.000 -7.352 -2.933) 7.916 4.184 ( 0.000 -0.406 -5.645) 5.660 4.262 ( 0.000 -5.740 -0.610) 5.772 4.449 ( 0.000 -8.386 0.230) 8.389 4.563 ( 0.000 -8.155 -0.710) 8.186 4.690 ( 0.000 3.730 4.851) 6.120 4.703 ( 0.000 2.348 -1.184) 2.630 4.897 ( 0.000 -3.313 -1.196) 3.522 4.972 ( 0.000 -7.813 3.743) 8.663 5.350 ( 0.000 14.903 -9.033) 17.427 5.434 ( 0.000 11.901 -10.626) 15.954 5.652 ( 0.000 2.900 -7.254) 7.813 5.877 ( 0.000 -5.859 -3.663) 6.910 6.016 ( 0.000 8.899 -0.527) 8.915 6.235 ( 0.000 0.926 -5.124) 5.207 6.259 ( 0.000 4.830 -3.867) 6.188 6.349 ( 0.000 -0.334 -3.612) 3.628 6.528 ( 0.000 1.920 1.689) 2.557 6.696 ( 0.000 2.616 -0.860) 2.754 6.748 ( 0.000 -3.181 -3.546) 4.764 6.773 ( 0.000 6.158 6.089) 8.660 7.161 ( 0.000 -6.715 -5.503) 8.682 7.177 ( 0.000 -8.616 -2.478) 8.965 7.318 ( 0.000 -2.809 0.978) 2.974 7.390 ( 0.000 -7.201 -3.670) 8.083 7.892 ( 0.000 4.198 5.142) 6.638 8.018 ( 0.000 -2.535 -0.663) 2.621 8.090 ( 0.000 2.264 3.174) 3.898 8.122 ( 0.000 -5.420 2.090) 5.809 8.158 ( 0.000 -5.043 1.483) 5.256 8.414 ( 0.000 -7.758 0.949) 7.816 8.517 ( 0.000 -0.516 -1.694) 1.771 8.550 ( 0.000 0.010 -0.967) 0.967 9.597 ( 0.000 13.238 -0.989) 13.275 9.672 ( 0.000 10.068 -6.969) 12.245 10.123 ( 0.000 -11.065 -5.282) 12.261 10.240 ( 0.000 -15.249 -4.978) 16.041 10.768 ( 0.000 3.012 -2.635) 4.002 10.882 ( 0.000 3.151 -0.216) 3.158 10.916 ( 0.000 1.027 -1.604) 1.904 11.159 ( 0.000 -4.365 -3.624) 5.673 11.751 ( 0.000 4.809 -5.439) 7.260 11.789 ( 0.000 4.096 0.225) 4.102 11.957 ( 0.000 5.943 -2.274) 6.363 12.017 ( 0.000 1.267 -4.779) 4.944 12.263 ( 0.000 -4.814 4.562) 6.632 12.297 ( 0.000 -6.204 -1.937) 6.499 12.926 ( 0.000 8.847 0.497) 8.861 13.032 ( 0.000 0.778 6.515) 6.561 14.088 ( 0.000 10.764 7.958) 13.386 14.543 ( 0.000 -11.049 1.030) 11.097 14.733 ( 0.000 -0.615 11.564) 11.580 15.072 ( 0.000 -15.068 2.104) 15.214 19.146 ( 0.000 15.982 -1.854) 16.089 19.167 ( 0.000 11.487 -0.185) 11.489 19.265 ( 0.000 10.792 -1.984) 10.973 19.698 ( 0.000 -6.435 -10.582) 12.385 20.287 ( 0.000 4.256 -9.015) 9.969 20.304 ( 0.000 -1.112 -2.018) 2.304 20.974 ( 0.000 -1.753 -7.046) 7.261 20.988 ( 0.000 -4.869 -4.745) 6.799 21.970 ( 0.000 1.597 0.840) 1.804 22.035 ( 0.000 -1.439 -0.209) 1.454 22.531 ( 0.000 1.188 -1.133) 1.641 22.605 ( 0.000 -2.436 -2.803) 3.714 23.168 ( 0.000 0.551 12.169) 12.181 23.261 ( 0.000 -5.120 13.532) 14.468 23.477 ( 0.000 5.113 4.308) 6.685 23.800 ( 0.000 -11.502 -0.393) 11.508 ======================= Grid point 106 (41/75) ======================= q-point: ( 0.25 0.38 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.930 ( 8.883 15.188 12.225) 21.426 1.982 ( 8.765 15.514 9.704) 20.290 2.343 ( -3.822 9.155 6.629) 11.932 2.501 ( 0.841 -9.008 1.368) 9.150 2.535 ( -5.303 -0.225 5.961) 7.981 2.685 ( -5.284 -3.906 4.547) 7.991 2.864 ( -6.776 -6.243 2.213) 9.476 2.883 ( -5.897 -6.699 3.887) 9.734 3.208 ( 0.955 16.900 4.246) 17.452 3.311 ( -0.460 10.260 -0.584) 10.287 3.562 ( 5.493 2.665 -1.429) 6.270 3.634 ( 3.536 -2.454 1.349) 4.510 3.769 ( 0.878 9.368 -2.084) 9.637 3.840 ( 5.304 7.186 -2.347) 9.235 3.874 ( -4.300 9.185 -7.124) 12.394 4.059 ( 1.364 -4.730 -4.633) 6.760 4.258 ( 5.402 -3.595 -4.427) 7.855 4.328 ( 3.079 -1.752 -3.316) 4.853 4.411 ( -1.617 -8.152 0.220) 8.314 4.548 ( -2.320 -6.473 -0.331) 6.884 4.625 ( -2.183 6.679 4.219) 8.196 4.711 ( -1.301 2.499 1.510) 3.197 4.911 ( 0.747 -3.953 0.625) 4.072 4.960 ( -1.014 -6.974 3.253) 7.762 5.361 ( 0.926 14.523 -8.858) 17.037 5.417 ( -1.407 11.996 -9.815) 15.563 5.668 ( 1.226 1.277 -6.505) 6.741 5.786 ( -5.304 -2.747 -2.732) 6.569 6.075 ( 3.698 3.472 -4.036) 6.482 6.197 ( -2.258 4.960 -7.145) 8.986 6.316 ( 3.871 -2.856 -1.359) 4.999 6.412 ( 4.116 3.643 -2.421) 6.006 6.505 ( -2.346 3.919 1.533) 4.818 6.642 ( -3.118 4.880 0.502) 5.812 6.730 ( -0.915 -3.286 -1.986) 3.947 6.778 ( -0.647 3.121 3.463) 4.707 7.131 ( 0.100 -5.639 -2.299) 6.091 7.240 ( 0.500 -2.978 -3.379) 4.532 7.273 ( -0.406 -10.962 -1.594) 11.085 7.391 ( -0.968 -8.599 -4.426) 9.720 7.875 ( 0.034 5.044 4.574) 6.809 7.997 ( -3.750 2.122 2.716) 5.093 8.115 ( 5.387 -0.766 0.942) 5.522 8.177 ( 2.403 -8.103 1.894) 8.662 8.214 ( 3.964 -2.961 0.449) 4.968 8.419 ( 0.049 -5.127 0.618) 5.164 8.446 ( -4.976 -1.597 -0.930) 5.308 8.527 ( -2.422 -1.827 -0.784) 3.133 9.606 ( 0.974 13.193 -1.868) 13.360 9.666 ( -0.762 11.303 -5.673) 12.670 10.165 ( 3.273 -13.325 -5.939) 14.951 10.244 ( 0.134 -15.667 -5.395) 16.571 10.778 ( 0.985 3.247 -2.884) 4.454 10.860 ( -1.943 5.827 -2.544) 6.648 10.915 ( 0.554 -2.469 -0.143) 2.534 11.082 ( -5.767 -3.727 -2.648) 7.359 11.793 ( 2.800 5.813 -5.629) 8.563 11.806 ( 1.629 6.767 -2.664) 7.452 12.063 ( 4.193 -1.621 -3.822) 5.901 12.104 ( 10.841 6.614 -0.451) 12.707 12.219 ( -3.262 -5.868 -1.711) 6.928 12.358 ( 5.927 -4.373 4.181) 8.469 12.765 ( -12.948 7.557 2.706) 15.234 12.894 ( -11.393 -0.538 6.075) 12.923 14.189 ( 7.978 11.010 8.353) 15.957 14.519 ( -3.680 2.270 6.032) 7.422 14.776 ( 4.697 -11.799 6.109) 14.092 15.029 ( -3.912 -15.615 2.080) 16.231 19.138 ( -0.535 14.561 -1.237) 14.623 19.151 ( -0.996 13.824 -0.634) 13.874 19.320 ( 4.419 8.335 -3.013) 9.904 19.604 ( -7.127 -2.066 -8.983) 11.651 20.308 ( 3.864 3.514 -3.314) 6.185 20.421 ( 6.093 1.869 -4.938) 8.062 20.808 ( -7.064 -3.417 -2.751) 8.315 20.986 ( -5.257 -8.199 -7.155) 12.086 22.046 ( 6.807 1.976 -0.729) 7.126 22.124 ( 7.136 -1.796 -2.356) 7.727 22.438 ( -7.734 1.133 -1.477) 7.955 22.502 ( -7.948 -1.992 -2.835) 8.670 23.233 ( 5.376 2.424 10.851) 12.349 23.344 ( 3.983 -0.224 8.703) 9.574 23.511 ( 3.852 -2.498 6.908) 8.294 23.761 ( -3.646 -11.553 1.341) 12.189 ======================= Grid point 107 (42/75) ======================= q-point: (-0.50 0.38 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.167 ( -7.978 13.417 9.926) 18.498 2.167 ( 7.978 13.417 9.926) 18.498 2.245 ( -12.732 11.529 7.778) 18.856 2.245 ( 12.732 11.529 7.778) 18.856 2.626 ( -8.890 -8.874 -1.053) 12.606 2.626 ( 8.890 -8.874 -1.053) 12.606 2.762 ( -5.315 -12.871 4.823) 14.737 2.762 ( 5.315 -12.871 4.823) 14.737 3.266 ( -3.296 14.243 -0.096) 14.620 3.266 ( 3.296 14.243 -0.096) 14.620 3.658 ( -1.991 -0.724 1.052) 2.365 3.658 ( 1.991 -0.724 1.052) 2.365 3.800 ( -2.055 10.523 -3.625) 11.318 3.800 ( 2.055 10.523 -3.625) 11.318 3.997 ( -7.129 2.174 -4.562) 8.738 3.997 ( 7.129 2.174 -4.562) 8.738 4.343 ( -2.373 -2.686 -2.558) 4.403 4.343 ( 2.373 -2.686 -2.558) 4.403 4.451 ( -5.148 -5.369 -0.143) 7.440 4.451 ( 5.148 -5.369 -0.143) 7.440 4.652 ( -3.356 4.655 2.789) 6.380 4.652 ( 3.356 4.655 2.789) 6.380 4.931 ( -1.349 -4.923 2.649) 5.751 4.931 ( 1.349 -4.923 2.649) 5.751 5.386 ( -1.295 13.118 -8.699) 15.793 5.386 ( 1.295 13.118 -8.699) 15.793 5.702 ( -2.275 -1.978 -4.879) 5.735 5.702 ( 2.275 -1.978 -4.879) 5.735 6.151 ( -2.774 4.722 -5.218) 7.564 6.151 ( 2.774 4.722 -5.218) 7.564 6.389 ( -3.883 -3.520 -2.840) 5.961 6.389 ( 3.883 -3.520 -2.840) 5.961 6.558 ( -5.144 8.847 1.620) 10.361 6.558 ( 5.144 8.847 1.620) 10.361 6.742 ( -1.915 -1.425 0.648) 2.474 6.742 ( 1.915 -1.425 0.648) 2.474 7.172 ( -3.319 -3.445 -0.434) 4.803 7.172 ( 3.319 -3.445 -0.434) 4.803 7.340 ( -3.355 -11.682 -5.677) 13.415 7.340 ( 3.355 -11.682 -5.677) 13.415 7.915 ( -3.290 5.234 3.954) 7.339 7.915 ( 3.290 5.234 3.954) 7.339 8.210 ( -1.054 -7.626 0.426) 7.710 8.210 ( 1.054 -7.626 0.426) 7.710 8.304 ( -5.757 1.297 0.400) 5.915 8.304 ( 5.757 1.297 0.400) 5.915 8.461 ( -2.858 -4.892 -0.137) 5.667 8.461 ( 2.858 -4.892 -0.137) 5.667 9.637 ( -1.666 12.826 -3.582) 13.421 9.637 ( 1.666 12.826 -3.582) 13.421 10.229 ( -1.879 -15.856 -6.150) 17.111 10.229 ( 1.879 -15.856 -6.150) 17.111 10.812 ( -2.072 4.493 -3.305) 5.950 10.812 ( 2.072 4.493 -3.305) 5.950 10.964 ( -4.145 -2.943 -0.964) 5.174 10.964 ( 4.145 -2.943 -0.964) 5.174 11.831 ( -0.322 8.104 -4.862) 9.456 11.831 ( 0.322 8.104 -4.862) 9.456 12.140 ( -3.562 -5.886 -3.444) 7.694 12.140 ( 3.562 -5.886 -3.444) 7.694 12.399 ( -13.518 8.381 0.634) 15.917 12.399 ( 13.518 8.381 0.634) 15.917 12.616 ( -11.066 -3.493 7.705) 13.929 12.616 ( 11.066 -3.493 7.705) 13.929 14.379 ( -8.389 10.107 8.786) 15.803 14.379 ( 8.389 10.107 8.786) 15.803 14.911 ( -6.501 -16.404 2.489) 17.820 14.911 ( 6.501 -16.404 2.489) 17.820 19.135 ( -0.345 14.314 -0.859) 14.344 19.135 ( 0.345 14.314 -0.859) 14.344 19.444 ( -6.831 4.016 -5.694) 9.757 19.444 ( 6.831 4.016 -5.694) 9.757 20.425 ( -5.372 6.179 -1.423) 8.310 20.425 ( 5.372 6.179 -1.423) 8.310 20.819 ( -7.528 -10.128 -5.722) 13.856 20.819 ( 7.528 -10.128 -5.722) 13.856 22.235 ( -9.633 1.702 -2.223) 10.032 22.235 ( 9.633 1.702 -2.223) 10.032 22.310 ( -9.023 -1.972 -3.457) 9.861 22.310 ( 9.023 -1.972 -3.457) 9.861 23.344 ( -3.498 4.689 7.841) 9.783 23.344 ( 3.498 4.689 7.841) 9.783 23.644 ( -6.752 -11.042 5.489) 14.059 23.644 ( 6.752 -11.042 5.489) 14.059 ======================= Grid point 110 (43/75) ======================= q-point: ( 0.00 -0.50 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.125 ( 0.000 -5.628 7.777) 9.600 2.125 ( 0.000 5.628 7.777) 9.600 2.260 ( 0.000 -7.719 6.462) 10.067 2.260 ( 0.000 7.719 6.462) 10.067 2.670 ( 0.000 -11.788 6.393) 13.410 2.670 ( 0.000 11.788 6.393) 13.410 2.980 ( 0.000 -1.280 0.676) 1.447 2.980 ( 0.000 1.280 0.676) 1.447 3.440 ( 0.000 -3.469 10.454) 11.015 3.440 ( 0.000 3.469 10.454) 11.015 3.473 ( 0.000 -6.198 -4.659) 7.754 3.473 ( 0.000 6.198 -4.659) 7.754 3.898 ( 0.000 -1.190 -7.548) 7.641 3.898 ( 0.000 1.190 -7.548) 7.641 3.965 ( 0.000 -0.930 -1.980) 2.188 3.965 ( 0.000 0.930 -1.980) 2.188 4.227 ( 0.000 -2.635 -0.852) 2.769 4.227 ( 0.000 2.635 -0.852) 2.769 4.372 ( 0.000 -7.575 -2.321) 7.922 4.372 ( 0.000 7.575 -2.321) 7.922 4.788 ( 0.000 -2.993 2.453) 3.870 4.788 ( 0.000 2.993 2.453) 3.870 4.825 ( 0.000 -4.466 1.637) 4.756 4.825 ( 0.000 4.466 1.637) 4.756 5.546 ( 0.000 -3.180 -10.767) 11.227 5.546 ( 0.000 3.180 -10.767) 11.227 5.739 ( 0.000 -7.237 -6.300) 9.594 5.739 ( 0.000 7.237 -6.300) 9.594 6.197 ( 0.000 -7.167 1.923) 7.420 6.197 ( 0.000 7.167 1.923) 7.420 6.308 ( 0.000 -1.313 -11.887) 11.960 6.308 ( 0.000 1.313 -11.887) 11.960 6.597 ( 0.000 -6.060 0.273) 6.067 6.597 ( 0.000 6.060 0.273) 6.067 6.842 ( 0.000 -3.825 2.816) 4.750 6.842 ( 0.000 3.825 2.816) 4.750 7.040 ( 0.000 -1.656 -2.286) 2.823 7.040 ( 0.000 1.656 -2.286) 2.823 7.317 ( 0.000 -1.951 -1.533) 2.481 7.317 ( 0.000 1.951 -1.533) 2.481 7.978 ( 0.000 -4.262 1.937) 4.681 7.978 ( 0.000 4.262 1.937) 4.681 8.050 ( 0.000 -1.307 2.188) 2.549 8.050 ( 0.000 1.307 2.188) 2.549 8.242 ( 0.000 -8.703 2.345) 9.014 8.242 ( 0.000 8.703 2.345) 9.014 8.537 ( 0.000 -1.273 -0.755) 1.480 8.537 ( 0.000 1.273 -0.755) 1.480 9.835 ( 0.000 -1.282 -5.700) 5.843 9.835 ( 0.000 1.282 -5.700) 5.843 9.962 ( 0.000 -4.295 -3.154) 5.329 9.962 ( 0.000 4.295 -3.154) 5.329 10.831 ( 0.000 -3.327 -0.828) 3.429 10.831 ( 0.000 3.327 -0.828) 3.429 11.047 ( 0.000 -6.863 -4.368) 8.136 11.047 ( 0.000 6.863 -4.368) 8.136 11.819 ( 0.000 -1.443 -2.237) 2.662 11.819 ( 0.000 1.443 -2.237) 2.662 12.041 ( 0.000 -0.905 -4.394) 4.487 12.041 ( 0.000 0.905 -4.394) 4.487 12.202 ( 0.000 -1.102 3.319) 3.497 12.202 ( 0.000 1.102 3.319) 3.497 13.028 ( 0.000 -2.040 3.709) 4.233 13.028 ( 0.000 2.040 3.709) 4.233 14.315 ( 0.000 -12.165 4.014) 12.810 14.315 ( 0.000 12.165 4.014) 12.810 14.826 ( 0.000 -9.532 6.272) 11.410 14.826 ( 0.000 9.532 6.272) 11.410 19.319 ( 0.000 -2.475 -1.172) 2.739 19.319 ( 0.000 2.475 -1.172) 2.739 19.474 ( 0.000 -14.310 -3.916) 14.836 19.474 ( 0.000 14.310 -3.916) 14.836 20.316 ( 0.000 -1.168 -6.249) 6.357 20.316 ( 0.000 1.168 -6.249) 6.357 20.946 ( 0.000 -0.433 -7.254) 7.266 20.946 ( 0.000 0.433 -7.254) 7.266 22.004 ( 0.000 -1.763 0.339) 1.796 22.004 ( 0.000 1.763 0.339) 1.796 22.562 ( 0.000 -1.970 -1.716) 2.613 22.562 ( 0.000 1.970 -1.716) 2.613 23.193 ( 0.000 -2.168 13.134) 13.311 23.193 ( 0.000 2.168 13.134) 13.311 23.607 ( 0.000 -8.361 2.013) 8.600 23.607 ( 0.000 8.361 2.013) 8.600 ======================= Grid point 112 (44/75) ======================= q-point: ( 0.25 -0.50 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.205 ( 7.426 -9.009 6.652) 13.438 2.205 ( 7.426 9.009 6.652) 13.438 2.314 ( 4.853 -10.619 5.759) 13.018 2.314 ( 4.853 10.619 5.759) 13.018 2.608 ( -5.434 -11.681 5.751) 14.108 2.608 ( -5.434 11.681 5.751) 14.108 2.791 ( -14.251 -5.168 3.386) 15.533 2.791 ( -14.251 5.168 3.386) 15.533 3.486 ( 2.423 -9.116 2.215) 9.689 3.486 ( 2.423 9.116 2.215) 9.689 3.499 ( 1.829 -9.652 -0.206) 9.826 3.499 ( 1.829 9.652 -0.206) 9.826 3.930 ( 2.813 -2.402 -4.433) 5.774 3.930 ( 2.813 2.402 -4.433) 5.774 3.999 ( 1.683 -4.041 -4.876) 6.553 3.999 ( 1.683 4.041 -4.876) 6.553 4.234 ( 2.205 -5.905 0.483) 6.321 4.234 ( 2.205 5.905 0.483) 6.321 4.395 ( 0.298 -6.602 -3.330) 7.400 4.395 ( 0.298 6.602 -3.330) 7.400 4.786 ( -0.015 -4.524 4.035) 6.062 4.786 ( -0.015 4.524 4.035) 6.062 4.817 ( -0.754 -3.281 2.165) 4.002 4.817 ( -0.754 3.281 2.165) 4.002 5.554 ( 1.057 -2.155 -9.661) 9.955 5.554 ( 1.057 2.155 -9.661) 9.955 5.697 ( -3.800 -4.304 -5.582) 8.008 5.697 ( -3.800 4.304 -5.582) 8.008 6.177 ( 1.332 -6.546 -4.947) 8.312 6.177 ( 1.332 6.546 -4.947) 8.312 6.354 ( -0.153 -6.707 -5.497) 8.673 6.354 ( -0.153 6.707 -5.497) 8.673 6.610 ( 2.425 -5.622 -0.117) 6.124 6.610 ( 2.425 5.622 -0.117) 6.124 6.801 ( -3.409 -5.087 2.496) 6.613 6.801 ( -3.409 5.087 2.496) 6.613 7.074 ( 3.048 -3.925 -2.394) 5.516 7.074 ( 3.048 3.925 -2.394) 5.516 7.269 ( -4.003 -3.791 -1.724) 5.776 7.269 ( -4.003 3.791 -1.724) 5.776 7.992 ( 1.697 -6.442 2.385) 7.076 7.992 ( 1.697 6.442 2.385) 7.076 8.074 ( 0.540 -3.088 2.038) 3.739 8.074 ( 0.540 3.088 2.038) 3.739 8.269 ( 3.024 -6.978 1.480) 7.747 8.269 ( 3.024 6.978 1.480) 7.747 8.486 ( -4.315 -2.485 -0.403) 4.995 8.486 ( -4.315 2.485 -0.403) 4.995 9.862 ( 2.223 -4.810 -5.423) 7.582 9.862 ( 2.223 4.810 -5.423) 7.582 9.953 ( -0.911 -5.501 -3.724) 6.705 9.953 ( -0.911 5.501 -3.724) 6.705 10.843 ( 1.309 -3.283 -1.396) 3.800 10.843 ( 1.309 3.283 -1.396) 3.800 10.990 ( -4.374 -5.572 -3.817) 8.047 10.990 ( -4.374 5.572 -3.817) 8.047 11.880 ( 4.785 -1.468 -3.080) 5.877 11.880 ( 4.785 1.468 -3.080) 5.877 12.073 ( -0.495 -4.599 -6.055) 7.619 12.073 ( -0.495 4.599 -6.055) 7.619 12.253 ( 7.735 -5.939 5.889) 11.392 12.253 ( 7.735 5.939 5.889) 11.392 12.866 ( -13.208 -2.902 4.110) 14.134 12.866 ( -13.208 2.902 4.110) 14.134 14.420 ( 8.232 -11.778 4.369) 15.019 14.420 ( 8.232 11.778 4.369) 15.019 14.769 ( -5.122 -10.016 5.990) 12.745 14.769 ( -5.122 10.016 5.990) 12.745 19.333 ( 1.311 -4.908 -1.571) 5.317 19.333 ( 1.311 4.908 -1.571) 5.317 19.439 ( -2.763 -12.383 -3.538) 13.171 19.439 ( -2.763 12.383 -3.538) 13.171 20.401 ( 7.338 -4.691 -5.449) 10.274 20.401 ( 7.338 4.691 -5.449) 10.274 20.835 ( -9.060 -6.211 -5.601) 12.330 20.835 ( -9.060 6.211 -5.601) 12.330 22.086 ( 6.907 -2.070 -1.446) 7.354 22.086 ( 6.907 2.070 -1.446) 7.354 22.466 ( -7.684 -1.691 -2.032) 8.126 22.466 ( -7.684 1.691 -2.032) 8.126 23.292 ( 7.637 -3.598 10.998) 13.865 23.292 ( 7.637 3.598 10.998) 13.865 23.574 ( -3.197 -7.396 3.591) 8.821 23.574 ( -3.197 7.396 3.591) 8.821 ======================= Grid point 114 (45/75) ======================= q-point: (-0.50 -0.50 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.419 ( -6.272 -9.982 5.615) 13.058 2.419 ( 6.243 -9.977 5.615) 13.040 2.419 ( -6.243 9.977 5.615) 13.040 2.419 ( 6.272 9.982 5.615) 13.058 2.493 ( -3.890 -11.740 4.386) 13.123 2.493 ( 1.368 -11.598 4.386) 12.475 2.493 ( -1.368 11.598 4.386) 12.475 2.493 ( 3.890 11.740 4.386) 13.123 3.518 ( -0.370 -10.995 0.835) 11.033 3.518 ( 0.369 -10.995 0.835) 11.033 3.518 ( -0.369 10.995 0.835) 11.033 3.518 ( 0.370 10.995 0.835) 11.033 3.992 ( -1.753 -6.001 -5.237) 8.155 3.992 ( 1.408 -5.978 -5.237) 8.071 3.992 ( -1.408 5.978 -5.237) 8.071 3.992 ( 1.753 6.001 -5.237) 8.155 4.336 ( -5.216 -3.802 -1.223) 6.569 4.336 ( 2.676 -3.073 -1.223) 4.255 4.336 ( -2.676 3.073 -1.223) 4.255 4.336 ( 5.216 3.802 -1.223) 6.569 4.796 ( -0.479 -8.245 4.027) 9.188 4.796 ( 0.401 -8.244 4.027) 9.184 4.796 ( -0.401 8.244 4.027) 9.184 4.796 ( 0.479 8.245 4.027) 9.188 5.605 ( -1.287 -8.291 -7.131) 11.012 5.605 ( -0.249 -8.267 -7.131) 10.921 5.605 ( 0.249 8.267 -7.131) 10.921 5.605 ( 1.287 8.291 -7.131) 11.012 6.268 ( -5.061 -7.226 -5.510) 10.401 6.268 ( 2.765 -6.908 -5.510) 9.259 6.268 ( -2.765 6.908 -5.510) 9.259 6.268 ( 5.061 7.226 -5.510) 10.401 6.705 ( -4.985 -5.371 1.261) 7.436 6.705 ( 4.365 -5.234 1.261) 6.931 6.705 ( -4.365 5.234 1.261) 6.931 6.705 ( 4.985 5.371 1.261) 7.436 7.165 ( -4.822 -5.022 -2.199) 7.301 7.165 ( 3.824 -4.802 -2.199) 6.521 7.165 ( -3.824 4.802 -2.199) 6.521 7.165 ( 4.822 5.022 -2.199) 7.301 8.046 ( -2.350 -8.024 2.335) 8.681 8.046 ( 2.140 -8.010 2.335) 8.613 8.046 ( -2.140 8.010 2.335) 8.613 8.046 ( 2.350 8.024 2.335) 8.681 8.371 ( -5.606 -4.348 0.305) 7.101 8.371 ( 5.244 -4.233 0.305) 6.746 8.371 ( -5.244 4.233 0.305) 6.746 8.371 ( 5.606 4.348 0.305) 7.101 9.917 ( -1.143 -15.673 -4.712) 16.406 9.917 ( 0.849 -15.668 -4.712) 16.383 9.917 ( -0.849 15.668 -4.712) 16.383 9.917 ( 1.143 15.673 -4.712) 16.406 10.896 ( -3.521 -4.028 -2.645) 5.968 10.896 ( 3.057 -3.932 -2.645) 5.639 10.896 ( -3.057 3.932 -2.645) 5.639 10.896 ( 3.521 4.028 -2.645) 5.968 11.996 ( -2.929 -8.155 -4.158) 9.610 11.996 ( 0.105 -8.022 -4.158) 9.036 11.996 ( -0.105 8.022 -4.158) 9.036 11.996 ( 2.929 8.155 -4.158) 9.610 12.532 ( -15.227 -5.009 4.839) 16.744 12.532 ( -11.714 1.196 4.839) 12.730 12.532 ( 11.714 -1.196 4.839) 12.730 12.532 ( 15.227 5.009 4.839) 16.744 14.614 ( -7.501 -13.818 5.225) 16.568 14.614 ( 5.265 -13.557 5.225) 15.454 14.614 ( -5.265 13.557 5.225) 15.454 14.614 ( 7.501 13.818 5.225) 16.568 19.376 ( -2.451 -9.462 -2.551) 10.102 19.376 ( 2.331 -9.455 -2.551) 10.067 19.376 ( -2.331 9.455 -2.551) 10.067 19.376 ( 2.451 9.462 -2.551) 10.102 20.607 ( -8.946 -10.815 -4.522) 14.746 20.607 ( 2.314 -9.915 -4.522) 11.140 20.607 ( -2.314 9.915 -4.522) 11.140 20.607 ( 8.946 10.815 -4.522) 14.746 22.271 ( -9.358 -1.974 -2.725) 9.944 22.271 ( -9.301 1.905 -2.725) 9.877 22.271 ( 9.301 -1.905 -2.725) 9.877 22.271 ( 9.358 1.974 -2.725) 9.944 23.462 ( -5.958 -7.460 7.161) 11.934 23.462 ( 2.368 -6.941 7.161) 10.250 23.462 ( -2.368 6.941 7.161) 10.250 23.462 ( 5.958 7.460 7.161) 11.934 ======================= Grid point 135 (46/75) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.636 ( 0.000 0.000 23.624) 23.624 1.721 ( 0.000 0.000 23.721) 23.721 2.100 ( 0.000 0.000 7.070) 7.070 2.287 ( 0.000 0.000 -1.239) 1.239 2.356 ( 0.000 0.000 9.284) 9.284 2.680 ( 0.000 0.000 12.931) 12.931 2.696 ( 0.000 0.000 -9.654) 9.654 2.834 ( 0.000 0.000 -6.719) 6.719 3.024 ( 0.000 0.000 -0.529) 0.529 3.053 ( 0.000 0.000 -0.542) 0.542 3.085 ( 0.000 0.000 -15.155) 15.155 3.134 ( 0.000 0.000 -7.962) 7.962 3.580 ( 0.000 0.000 6.747) 6.747 3.682 ( 0.000 0.000 1.078) 1.078 3.837 ( 0.000 0.000 2.563) 2.563 4.139 ( 0.000 0.000 -4.713) 4.713 4.367 ( 0.000 0.000 -3.692) 3.692 4.458 ( 0.000 0.000 -2.104) 2.104 4.537 ( 0.000 0.000 -6.939) 6.939 4.545 ( 0.000 0.000 -10.030) 10.030 4.553 ( 0.000 0.000 -2.441) 2.441 4.612 ( 0.000 0.000 -6.598) 6.598 4.893 ( 0.000 0.000 0.547) 0.547 4.974 ( 0.000 0.000 7.033) 7.033 4.986 ( 0.000 0.000 0.180) 0.180 5.324 ( 0.000 0.000 10.093) 10.093 5.687 ( 0.000 0.000 6.536) 6.536 5.950 ( 0.000 0.000 6.205) 6.205 5.953 ( 0.000 0.000 6.366) 6.366 5.998 ( 0.000 0.000 0.841) 0.841 6.065 ( 0.000 0.000 4.438) 4.438 6.115 ( 0.000 0.000 -10.868) 10.868 6.150 ( 0.000 0.000 -0.054) 0.054 6.570 ( 0.000 0.000 -12.755) 12.755 6.862 ( 0.000 0.000 -6.080) 6.080 6.865 ( 0.000 0.000 -3.689) 3.689 6.919 ( 0.000 0.000 -6.876) 6.876 6.950 ( 0.000 0.000 -8.894) 8.894 7.776 ( 0.000 0.000 11.906) 11.906 7.850 ( 0.000 0.000 3.413) 3.413 7.920 ( 0.000 0.000 0.376) 0.376 8.190 ( 0.000 0.000 -2.788) 2.788 8.219 ( 0.000 0.000 -2.624) 2.624 8.247 ( 0.000 0.000 3.277) 3.277 8.436 ( 0.000 0.000 -1.719) 1.719 8.572 ( 0.000 0.000 -2.269) 2.269 8.577 ( 0.000 0.000 -10.331) 10.331 8.624 ( 0.000 0.000 -4.570) 4.570 9.161 ( 0.000 0.000 4.609) 4.609 9.257 ( 0.000 0.000 3.081) 3.081 10.303 ( 0.000 0.000 -2.583) 2.583 10.504 ( 0.000 0.000 -8.351) 8.351 10.577 ( 0.000 0.000 -0.238) 0.238 10.597 ( 0.000 0.000 -0.609) 0.609 11.176 ( 0.000 0.000 2.460) 2.460 11.350 ( 0.000 0.000 -5.646) 5.646 11.482 ( 0.000 0.000 7.958) 7.958 11.508 ( 0.000 0.000 -3.319) 3.319 11.708 ( 0.000 0.000 -3.769) 3.769 11.911 ( 0.000 0.000 -4.639) 4.639 12.021 ( 0.000 0.000 4.196) 4.196 12.344 ( 0.000 0.000 -4.843) 4.843 12.837 ( 0.000 0.000 10.606) 10.606 13.121 ( 0.000 0.000 1.763) 1.763 14.088 ( 0.000 0.000 15.299) 15.299 14.819 ( 0.000 0.000 -5.930) 5.930 15.499 ( 0.000 0.000 -0.667) 0.667 15.651 ( 0.000 0.000 -5.576) 5.576 18.540 ( 0.000 0.000 0.963) 0.963 18.566 ( 0.000 0.000 0.903) 0.903 18.605 ( 0.000 0.000 -0.873) 0.873 18.624 ( 0.000 0.000 -0.722) 0.722 20.379 ( 0.000 0.000 1.186) 1.186 20.445 ( 0.000 0.000 -0.026) 0.026 20.955 ( 0.000 0.000 -1.120) 1.120 21.155 ( 0.000 0.000 -4.623) 4.623 21.952 ( 0.000 0.000 1.389) 1.389 22.047 ( 0.000 0.000 -1.334) 1.334 22.492 ( 0.000 0.000 -0.367) 0.367 22.601 ( 0.000 0.000 -4.121) 4.121 23.400 ( 0.000 0.000 11.784) 11.784 23.536 ( 0.000 0.000 6.386) 6.386 23.650 ( 0.000 0.000 0.719) 0.719 24.198 ( 0.000 0.000 -12.477) 12.477 ======================= Grid point 136 (47/75) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.704 ( 5.805 0.000 20.794) 21.589 1.880 ( 12.227 0.000 20.274) 23.676 2.024 ( -6.127 0.000 9.557) 11.353 2.308 ( -4.687 0.000 10.748) 11.725 2.343 ( 4.371 0.000 -2.274) 4.927 2.599 ( -6.363 0.000 -6.465) 9.071 2.630 ( -2.838 0.000 1.465) 3.193 2.784 ( -9.743 0.000 -7.849) 12.511 2.906 ( 4.340 0.000 -9.935) 10.841 3.062 ( -2.153 0.000 -14.281) 14.442 3.139 ( 5.629 0.000 6.436) 8.550 3.355 ( 8.560 0.000 1.746) 8.736 3.662 ( 4.135 0.000 1.207) 4.307 3.700 ( 3.757 0.000 3.039) 4.833 3.898 ( 5.502 0.000 2.107) 5.892 4.175 ( 1.162 0.000 -1.018) 1.545 4.274 ( -4.287 0.000 -5.732) 7.158 4.442 ( -3.898 0.000 -4.240) 5.760 4.508 ( -2.310 0.000 1.664) 2.847 4.561 ( 2.571 0.000 -8.785) 9.154 4.562 ( 1.431 0.000 -7.413) 7.550 4.627 ( 0.387 0.000 -7.523) 7.533 4.812 ( -10.182 0.000 15.838) 18.829 4.877 ( -5.292 0.000 -1.575) 5.522 4.972 ( 0.711 0.000 -0.190) 0.736 5.204 ( -7.720 0.000 3.631) 8.531 5.717 ( 2.688 0.000 6.689) 7.209 5.900 ( -4.069 0.000 6.272) 7.476 5.963 ( 2.563 0.000 -0.209) 2.571 6.009 ( 0.947 0.000 1.769) 2.006 6.057 ( -0.744 0.000 3.966) 4.035 6.119 ( -2.582 0.000 0.597) 2.650 6.310 ( 11.993 0.000 -6.237) 13.518 6.583 ( 0.092 0.000 -11.651) 11.651 6.875 ( 0.843 0.000 -4.316) 4.398 6.881 ( 1.488 0.000 -5.982) 6.164 6.912 ( -0.576 0.000 -6.493) 6.519 6.940 ( -0.896 0.000 -7.928) 7.979 7.835 ( -1.048 0.000 1.984) 2.243 7.836 ( 5.184 0.000 11.005) 12.164 7.887 ( -2.553 0.000 0.784) 2.670 8.150 ( -7.076 0.000 5.496) 8.959 8.155 ( 0.480 0.000 -0.238) 0.536 8.241 ( -0.590 0.000 -2.581) 2.647 8.489 ( 3.181 0.000 -3.985) 5.099 8.570 ( -0.661 0.000 -9.479) 9.502 8.620 ( 3.345 0.000 -3.194) 4.625 8.676 ( 2.963 0.000 -7.021) 7.620 9.176 ( 1.308 0.000 4.421) 4.610 9.244 ( -1.136 0.000 3.326) 3.515 10.326 ( 2.091 0.000 -3.215) 3.835 10.467 ( -3.072 0.000 -7.163) 7.794 10.623 ( 3.512 0.000 -0.131) 3.514 10.658 ( 4.426 0.000 -1.443) 4.655 11.154 ( -0.426 0.000 0.690) 0.811 11.334 ( -2.954 0.000 -7.702) 8.249 11.529 ( 2.590 0.000 -1.639) 3.065 11.532 ( 4.271 0.000 6.598) 7.860 11.681 ( -2.442 0.000 -3.405) 4.191 11.800 ( -6.810 0.000 0.441) 6.824 12.122 ( 5.826 0.000 -0.595) 5.857 12.317 ( -2.497 0.000 -4.367) 5.030 12.845 ( 1.200 0.000 9.704) 9.778 13.045 ( -6.030 0.000 3.393) 6.919 14.185 ( 8.344 0.000 14.182) 16.454 14.692 ( -10.624 0.000 1.268) 10.700 15.512 ( 1.640 0.000 -3.613) 3.968 15.632 ( -1.955 0.000 -5.980) 6.291 18.543 ( 0.268 0.000 0.924) 0.962 18.561 ( -0.383 0.000 0.846) 0.929 18.609 ( 0.307 0.000 -0.786) 0.844 18.622 ( -0.187 0.000 -0.714) 0.738 20.400 ( 3.159 0.000 2.392) 3.962 20.529 ( 3.829 0.000 0.850) 3.922 20.903 ( -1.592 0.000 -2.311) 2.806 21.129 ( -3.867 0.000 -6.388) 7.467 21.993 ( 4.440 0.000 0.866) 4.523 22.103 ( 4.519 0.000 -2.919) 5.380 22.401 ( -7.437 0.000 -0.265) 7.442 22.496 ( -8.302 0.000 -3.576) 9.039 23.385 ( 0.344 0.000 10.767) 10.772 23.466 ( -2.328 0.000 7.265) 7.629 23.869 ( 12.412 0.000 -1.731) 12.532 24.189 ( -1.602 0.000 -10.418) 10.541 ======================= Grid point 137 (48/75) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.863 ( -8.006 0.000 14.863) 16.883 1.863 ( 8.006 0.000 14.863) 16.883 2.143 ( -10.313 0.000 15.254) 18.413 2.143 ( 10.313 0.000 15.254) 18.413 2.460 ( -6.109 0.000 -3.944) 7.272 2.460 ( 6.109 0.000 -3.944) 7.272 2.633 ( -3.740 0.000 -8.678) 9.450 2.633 ( 3.740 0.000 -8.678) 9.450 2.996 ( -3.720 0.000 -12.478) 13.021 2.996 ( 3.720 0.000 -12.478) 13.021 3.321 ( -8.775 0.000 6.657) 11.014 3.321 ( 8.775 0.000 6.657) 11.014 3.757 ( -2.143 0.000 0.785) 2.282 3.757 ( 2.143 0.000 0.785) 2.282 4.056 ( -8.149 0.000 1.645) 8.313 4.056 ( 8.149 0.000 1.645) 8.313 4.330 ( -5.522 0.000 -6.294) 8.373 4.330 ( 5.522 0.000 -6.294) 8.373 4.515 ( -4.653 0.000 8.334) 9.545 4.515 ( 4.653 0.000 8.334) 9.545 4.613 ( -1.680 0.000 -8.249) 8.418 4.613 ( 1.680 0.000 -8.249) 8.418 4.735 ( -5.596 0.000 1.122) 5.707 4.735 ( 5.596 0.000 1.122) 5.707 5.052 ( -5.827 0.000 -0.989) 5.910 5.052 ( 5.827 0.000 -0.989) 5.910 5.799 ( -4.620 0.000 6.719) 8.154 5.799 ( 4.620 0.000 6.719) 8.154 6.035 ( -1.236 0.000 2.955) 3.204 6.035 ( 1.236 0.000 2.955) 3.204 6.043 ( -4.055 0.000 -0.367) 4.071 6.043 ( 4.055 0.000 -0.367) 4.071 6.522 ( -6.386 0.000 -8.431) 10.577 6.522 ( 6.386 0.000 -8.431) 10.577 6.896 ( -0.920 0.000 -5.516) 5.593 6.896 ( 0.920 0.000 -5.516) 5.593 6.914 ( -1.406 0.000 -6.336) 6.490 6.914 ( 1.406 0.000 -6.336) 6.490 7.836 ( -1.511 0.000 1.190) 1.923 7.836 ( 1.511 0.000 1.190) 1.923 7.982 ( -7.722 0.000 8.640) 11.588 7.982 ( 7.722 0.000 8.640) 11.588 8.201 ( -2.644 0.000 -1.006) 2.829 8.201 ( 2.644 0.000 -1.006) 2.829 8.544 ( -1.800 0.000 -7.167) 7.389 8.544 ( 1.800 0.000 -7.167) 7.389 8.687 ( -1.991 0.000 -5.964) 6.287 8.687 ( 1.991 0.000 -5.964) 6.287 9.211 ( -1.745 0.000 3.900) 4.273 9.211 ( 1.745 0.000 3.900) 4.273 10.390 ( -3.540 0.000 -4.941) 6.078 10.390 ( 3.540 0.000 -4.941) 6.078 10.696 ( -1.860 0.000 -0.417) 1.906 10.696 ( 1.860 0.000 -0.417) 1.906 11.220 ( -6.024 0.000 -5.544) 8.187 11.220 ( 6.024 0.000 -5.544) 8.187 11.609 ( -3.936 0.000 -2.185) 4.501 11.609 ( 3.936 0.000 -2.185) 4.501 11.652 ( -6.431 0.000 3.761) 7.450 11.652 ( 6.431 0.000 3.761) 7.450 12.238 ( -4.592 0.000 -2.991) 5.480 12.238 ( 4.592 0.000 -2.991) 5.480 12.912 ( -5.084 0.000 6.845) 8.526 12.912 ( 5.084 0.000 6.845) 8.526 14.422 ( -12.647 0.000 10.269) 16.291 14.422 ( 12.647 0.000 10.269) 16.291 15.571 ( -3.270 0.000 -6.087) 6.910 15.571 ( 3.270 0.000 -6.087) 6.910 18.551 ( -0.434 0.000 0.851) 0.955 18.551 ( 0.434 0.000 0.851) 0.955 18.616 ( -0.323 0.000 -0.717) 0.786 18.616 ( 0.323 0.000 -0.717) 0.786 20.502 ( -5.033 0.000 3.564) 6.167 20.502 ( 5.033 0.000 3.564) 6.167 20.986 ( -7.665 0.000 -6.438) 10.010 20.986 ( 7.665 0.000 -6.438) 10.010 22.134 ( -6.121 0.000 -2.107) 6.473 22.134 ( 6.121 0.000 -2.107) 6.473 22.318 ( -5.338 0.000 -1.777) 5.625 22.318 ( 5.338 0.000 -1.777) 5.625 23.420 ( -2.149 0.000 8.949) 9.204 23.420 ( 2.149 0.000 8.949) 9.204 24.094 ( -7.501 0.000 -6.184) 9.722 24.094 ( 7.501 0.000 -6.184) 9.722 ======================= Grid point 140 (49/75) ======================= q-point: ( 0.00 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.737 ( 0.000 9.139 21.780) 23.619 1.759 ( 0.000 4.230 21.706) 22.114 2.262 ( 0.000 13.592 5.752) 14.759 2.384 ( 0.000 4.343 9.463) 10.412 2.442 ( 0.000 13.598 0.503) 13.607 2.710 ( 0.000 2.739 8.820) 9.235 2.800 ( 0.000 9.824 -9.463) 13.640 2.964 ( 0.000 12.225 -4.812) 13.138 2.999 ( 0.000 -1.424 1.294) 1.923 3.031 ( 0.000 -2.970 0.897) 3.103 3.100 ( 0.000 0.836 -11.000) 11.032 3.208 ( 0.000 9.075 -11.168) 14.390 3.555 ( 0.000 -1.838 5.330) 5.638 3.649 ( 0.000 -2.954 0.478) 2.992 3.820 ( 0.000 -1.739 2.778) 3.278 4.122 ( 0.000 -2.040 -5.018) 5.417 4.270 ( 0.000 -7.410 -4.459) 8.648 4.464 ( 0.000 -0.976 -4.205) 4.317 4.548 ( 0.000 5.201 -7.589) 9.200 4.572 ( 0.000 1.444 -4.351) 4.584 4.636 ( 0.000 3.758 2.625) 4.584 4.670 ( 0.000 5.737 -6.527) 8.690 4.889 ( 0.000 -0.112 -2.563) 2.566 4.935 ( 0.000 -3.445 6.791) 7.614 4.965 ( 0.000 -1.685 -0.176) 1.695 5.277 ( 0.000 -4.048 7.828) 8.812 5.628 ( 0.000 -4.977 4.089) 6.442 5.907 ( 0.000 -2.580 3.618) 4.443 5.968 ( 0.000 -2.782 -4.347) 5.161 6.028 ( 0.000 6.218 5.103) 8.044 6.110 ( 0.000 3.180 2.855) 4.274 6.171 ( 0.000 4.970 -5.855) 7.680 6.275 ( 0.000 10.676 2.211) 10.903 6.541 ( 0.000 -2.140 -11.070) 11.275 6.766 ( 0.000 -4.465 -6.432) 7.830 6.871 ( 0.000 -3.315 -5.438) 6.369 6.937 ( 0.000 3.101 -4.227) 5.243 7.044 ( 0.000 7.148 -5.907) 9.273 7.751 ( 0.000 -9.513 3.148) 10.020 7.813 ( 0.000 -1.588 5.935) 6.144 7.845 ( 0.000 -2.661 4.298) 5.055 8.150 ( 0.000 -3.740 -2.738) 4.635 8.168 ( 0.000 -4.524 -2.507) 5.172 8.263 ( 0.000 0.811 2.962) 3.071 8.461 ( 0.000 1.623 -1.143) 1.985 8.496 ( 0.000 -4.297 -4.582) 6.282 8.528 ( 0.000 -7.697 -1.988) 7.950 8.592 ( 0.000 -1.158 -6.499) 6.602 9.242 ( 0.000 6.868 1.426) 7.014 9.296 ( 0.000 3.880 2.551) 4.643 10.330 ( 0.000 1.791 -4.122) 4.495 10.402 ( 0.000 -7.800 -5.730) 9.679 10.617 ( 0.000 2.198 -0.646) 2.291 10.624 ( 0.000 2.627 -1.612) 3.082 11.183 ( 0.000 0.037 0.195) 0.199 11.261 ( 0.000 -7.838 -1.275) 7.941 11.525 ( 0.000 2.850 2.543) 3.820 11.548 ( 0.000 4.225 -1.918) 4.640 11.700 ( 0.000 1.625 -1.417) 2.156 11.915 ( 0.000 0.274 -4.441) 4.449 12.153 ( 0.000 10.613 1.152) 10.676 12.342 ( 0.000 -0.351 -4.326) 4.340 12.832 ( 0.000 -0.167 10.589) 10.591 13.121 ( 0.000 0.034 2.074) 2.074 14.107 ( 0.000 1.972 14.503) 14.636 14.785 ( 0.000 -3.381 -5.193) 6.196 15.350 ( 0.000 -13.156 3.017) 13.497 15.559 ( 0.000 -8.974 -4.841) 10.196 18.643 ( 0.000 7.744 0.863) 7.792 18.662 ( 0.000 11.755 0.361) 11.760 18.701 ( 0.000 8.420 -0.763) 8.454 18.826 ( 0.000 19.215 -6.147) 20.174 20.343 ( 0.000 -3.535 1.247) 3.749 20.418 ( 0.000 -2.729 -0.192) 2.736 20.945 ( 0.000 -1.043 -1.484) 1.814 21.123 ( 0.000 -3.338 -4.374) 5.502 21.957 ( 0.000 0.453 1.368) 1.441 22.046 ( 0.000 -0.092 -1.227) 1.230 22.493 ( 0.000 0.040 -0.454) 0.456 22.592 ( 0.000 -0.858 -3.967) 4.059 23.399 ( 0.000 -0.055 11.425) 11.425 23.533 ( 0.000 -0.220 6.223) 6.227 23.621 ( 0.000 -2.830 1.933) 3.427 24.124 ( 0.000 -7.106 -10.182) 12.416 ======================= Grid point 141 (50/75) ======================= q-point: ( 0.25 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.813 ( 6.623 9.611 19.343) 22.592 1.905 ( 11.492 2.901 18.178) 21.701 2.173 ( -6.973 12.143 8.176) 16.214 2.334 ( -4.724 4.408 10.604) 12.418 2.487 ( 3.282 12.909 0.237) 13.321 2.624 ( -4.270 1.868 -2.377) 5.232 2.728 ( -6.094 9.192 -3.946) 11.713 2.783 ( -9.781 0.951 -7.844) 12.574 3.014 ( 5.079 8.866 -8.213) 13.109 3.137 ( 6.354 1.747 4.006) 7.712 3.159 ( -1.488 8.852 -11.015) 14.209 3.349 ( 8.030 -0.178 2.411) 8.386 3.584 ( 1.853 -6.130 0.924) 6.470 3.641 ( 0.834 -4.912 1.955) 5.352 3.910 ( 7.302 0.299 1.997) 7.576 4.181 ( 2.266 -0.969 -2.564) 3.557 4.231 ( -1.440 -3.845 -5.801) 7.107 4.412 ( -3.951 -1.565 -4.920) 6.502 4.533 ( -1.722 2.072 -0.837) 2.821 4.595 ( 2.634 3.511 -3.795) 5.803 4.613 ( -1.351 3.190 -2.559) 4.307 4.676 ( 0.122 5.385 -5.971) 8.042 4.789 ( -8.288 -1.687 13.713) 16.112 4.890 ( -5.635 0.244 -2.442) 6.147 4.962 ( 2.535 -0.044 -1.878) 3.155 5.182 ( -6.451 -1.899 2.747) 7.264 5.671 ( 3.544 -4.187 3.980) 6.778 5.861 ( -3.042 -3.720 2.329) 5.340 5.984 ( -1.143 3.052 -0.094) 3.260 5.999 ( 0.020 -0.494 1.391) 1.476 6.147 ( 2.009 7.782 2.058) 8.297 6.239 ( -1.108 8.471 0.728) 8.574 6.305 ( 8.088 0.976 -2.953) 8.666 6.537 ( -0.926 -3.475 -9.571) 10.225 6.788 ( 1.823 -4.199 -6.460) 7.918 6.862 ( -0.889 -3.437 -5.492) 6.539 6.964 ( 2.259 4.507 -4.585) 6.815 7.041 ( -0.451 7.155 -5.888) 9.277 7.742 ( -0.626 -9.084 1.881) 9.297 7.792 ( -2.220 -8.281 1.279) 8.669 7.870 ( 3.112 1.974 8.630) 9.383 8.075 ( -3.900 -3.578 1.611) 5.532 8.184 ( 0.103 -1.643 -0.342) 1.682 8.259 ( -1.105 2.371 0.772) 2.727 8.468 ( 1.768 -3.069 -4.278) 5.554 8.514 ( 0.255 -4.199 -5.422) 6.863 8.568 ( 2.411 -6.614 -3.316) 7.782 8.611 ( 1.314 -3.091 -4.940) 5.974 9.253 ( 0.817 6.388 1.473) 6.607 9.289 ( -0.622 4.315 2.453) 5.003 10.352 ( 1.898 1.646 -4.581) 5.225 10.421 ( 0.579 -4.936 -6.906) 8.508 10.636 ( 2.009 1.381 -0.480) 2.485 10.657 ( 2.513 0.267 -1.079) 2.748 11.127 ( -2.493 -2.330 1.181) 3.611 11.247 ( -3.076 -7.588 -3.922) 9.079 11.519 ( 0.639 1.955 -0.514) 2.120 11.574 ( -0.177 0.193 -0.642) 0.694 11.730 ( 4.701 9.103 0.616) 10.264 11.944 ( 0.634 8.022 -2.735) 8.499 12.158 ( 1.016 4.831 -0.578) 4.970 12.303 ( -3.220 -1.370 -4.076) 5.372 12.835 ( 0.827 -0.951 9.820) 9.900 13.039 ( -6.480 -0.599 3.637) 7.455 14.202 ( 8.066 1.809 13.451) 15.788 14.670 ( -9.595 -2.092 1.782) 9.980 15.385 ( 2.952 -11.716 -1.129) 12.135 15.534 ( -2.315 -9.397 -5.008) 10.897 18.644 ( 0.083 7.924 0.840) 7.969 18.655 ( -0.445 10.032 0.541) 10.056 18.717 ( 1.341 10.675 -1.274) 10.834 18.801 ( -2.004 17.356 -4.716) 18.096 20.372 ( 3.497 -2.753 2.262) 4.992 20.499 ( 4.064 -2.919 0.587) 5.038 20.885 ( -2.299 -1.870 -2.259) 3.726 21.096 ( -3.935 -3.403 -6.198) 8.092 22.000 ( 4.531 0.643 0.807) 4.647 22.102 ( 4.597 -0.079 -2.713) 5.339 22.401 ( -7.523 -0.024 -0.367) 7.532 22.487 ( -8.245 -0.799 -3.443) 8.971 23.391 ( 0.613 0.614 10.446) 10.482 23.466 ( -1.996 0.047 7.137) 7.411 23.828 ( 11.502 -3.992 -0.528) 12.186 24.117 ( -1.292 -6.883 -8.340) 10.891 ======================= Grid point 142 (51/75) ======================= q-point: (-0.50 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.992 ( -8.854 10.715 13.520) 19.391 1.992 ( 8.854 10.715 13.520) 19.391 2.166 ( -10.569 2.865 13.870) 17.672 2.166 ( 10.569 2.865 13.870) 17.672 2.570 ( -3.333 9.483 -3.121) 10.525 2.570 ( 3.333 9.483 -3.121) 10.525 2.641 ( -1.277 2.101 -7.717) 8.099 2.641 ( 1.277 2.101 -7.717) 8.099 3.103 ( -3.074 10.222 -11.316) 15.556 3.103 ( 3.074 10.222 -11.316) 15.556 3.316 ( -8.026 -0.543 6.513) 10.350 3.316 ( 8.026 -0.543 6.513) 10.350 3.658 ( -1.868 -7.429 0.334) 7.667 3.658 ( 1.868 -7.429 0.334) 7.667 4.078 ( -7.103 0.450 0.496) 7.134 4.078 ( 7.103 0.450 0.496) 7.134 4.317 ( -4.660 -1.516 -5.947) 7.706 4.317 ( 4.660 -1.516 -5.947) 7.706 4.541 ( -3.795 2.486 6.541) 7.961 4.541 ( 3.795 2.486 6.541) 7.961 4.654 ( -2.116 4.559 -2.585) 5.652 4.654 ( 2.116 4.559 -2.585) 5.652 4.745 ( -5.819 0.504 -0.637) 5.875 4.745 ( 5.819 0.504 -0.637) 5.875 5.051 ( -5.219 0.181 -2.131) 5.640 5.051 ( 5.219 0.181 -2.131) 5.640 5.768 ( -4.962 -3.503 3.872) 7.203 5.768 ( 4.962 -3.503 3.872) 7.203 5.986 ( -0.967 0.443 0.216) 1.086 5.986 ( 0.967 0.443 0.216) 1.086 6.193 ( -2.269 9.486 1.856) 9.929 6.193 ( 2.269 9.486 1.856) 9.929 6.472 ( -5.544 -3.888 -6.562) 9.429 6.472 ( 5.544 -3.888 -6.562) 9.429 6.831 ( -1.885 -3.667 -5.784) 7.103 6.831 ( 1.885 -3.667 -5.784) 7.103 7.015 ( -1.973 6.444 -5.282) 8.562 7.015 ( 1.973 6.444 -5.282) 8.562 7.746 ( -1.371 -8.761 0.963) 8.920 7.746 ( 1.371 -8.761 0.963) 8.920 7.969 ( -5.383 -1.268 6.485) 8.523 7.969 ( 5.383 -1.268 6.485) 8.523 8.216 ( -2.409 1.396 0.139) 2.788 8.216 ( 2.409 1.396 0.139) 2.788 8.505 ( -1.116 -4.409 -6.485) 7.921 8.505 ( 1.116 -4.409 -6.485) 7.921 8.612 ( -1.394 -5.719 -3.675) 6.940 8.612 ( 1.394 -5.719 -3.675) 6.940 9.272 ( -0.871 5.309 2.032) 5.751 9.272 ( 0.871 5.309 2.032) 5.751 10.400 ( -2.102 0.067 -5.965) 6.324 10.400 ( 2.102 0.067 -5.965) 6.324 10.683 ( -1.071 -0.959 -0.695) 1.597 10.683 ( 1.071 -0.959 -0.695) 1.597 11.146 ( -4.345 -5.924 -2.168) 7.660 11.146 ( 4.345 -5.924 -2.168) 7.660 11.547 ( -1.568 0.052 -1.369) 2.082 11.547 ( 1.568 0.052 -1.369) 2.082 11.874 ( -6.527 14.744 0.684) 16.138 11.874 ( 6.527 14.744 0.684) 16.138 12.219 ( -4.035 -1.980 -3.452) 5.667 12.219 ( 4.035 -1.980 -3.452) 5.667 12.898 ( -5.215 -1.459 7.064) 8.901 12.898 ( 5.215 -1.459 7.064) 8.901 14.425 ( -11.622 0.483 9.913) 15.283 14.425 ( 11.622 0.483 9.913) 15.283 15.464 ( -3.825 -10.181 -4.589) 11.805 15.464 ( 3.825 -10.181 -4.589) 11.805 18.647 ( -0.266 8.579 0.747) 8.615 18.647 ( 0.266 8.579 0.747) 8.615 18.754 ( -2.017 13.892 -2.598) 14.276 18.754 ( 2.017 13.892 -2.598) 14.276 20.479 ( -5.027 -2.292 3.319) 6.445 20.479 ( 5.027 -2.292 3.319) 6.445 20.954 ( -7.379 -3.300 -6.260) 10.224 20.954 ( 7.379 -3.300 -6.260) 10.224 22.141 ( -6.031 0.720 -2.048) 6.410 22.141 ( 6.031 0.720 -2.048) 6.410 22.311 ( -5.268 -0.758 -1.718) 5.593 22.311 ( 5.268 -0.758 -1.718) 5.593 23.427 ( -1.960 0.683 8.700) 8.944 23.427 ( 1.960 0.683 8.700) 8.944 24.034 ( -6.752 -5.816 -4.591) 10.025 24.034 ( 6.752 -5.816 -4.591) 10.025 ======================= Grid point 145 (52/75) ======================= q-point: ( 0.00 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 111 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.890 ( 0.000 9.061 17.503) 19.709 1.941 ( 0.000 11.251 18.109) 21.319 2.410 ( 0.000 4.705 6.596) 8.102 2.637 ( 0.000 15.426 4.995) 16.215 2.689 ( 0.000 8.157 2.301) 8.475 2.717 ( 0.000 -2.842 2.958) 4.102 2.891 ( 0.000 -4.486 -5.717) 7.267 3.038 ( 0.000 4.930 -4.324) 6.557 3.058 ( 0.000 8.819 4.312) 9.817 3.183 ( 0.000 9.434 -2.594) 9.784 3.238 ( 0.000 13.604 -1.173) 13.654 3.421 ( 0.000 10.241 -6.757) 12.270 3.559 ( 0.000 3.854 0.432) 3.878 3.620 ( 0.000 3.194 -4.727) 5.705 3.774 ( 0.000 -2.774 4.845) 5.583 4.061 ( 0.000 -3.951 -4.835) 6.244 4.131 ( 0.000 -6.274 -4.637) 7.802 4.422 ( 0.000 -3.858 -2.631) 4.670 4.552 ( 0.000 -3.715 -2.023) 4.231 4.660 ( 0.000 -1.916 -2.069) 2.820 4.668 ( 0.000 4.807 6.883) 8.395 4.805 ( 0.000 3.812 3.079) 4.900 4.894 ( 0.000 0.392 -1.667) 1.713 4.896 ( 0.000 4.066 -4.215) 5.857 4.984 ( 0.000 6.235 -7.229) 9.546 5.191 ( 0.000 -4.470 4.728) 6.506 5.540 ( 0.000 -3.235 -0.928) 3.366 5.880 ( 0.000 0.152 -0.985) 0.997 5.892 ( 0.000 -5.083 -6.059) 7.909 6.099 ( 0.000 -0.198 -3.590) 3.595 6.178 ( 0.000 3.577 2.297) 4.251 6.276 ( 0.000 4.636 -2.380) 5.211 6.470 ( 0.000 6.943 -0.767) 6.985 6.553 ( 0.000 4.392 -5.792) 7.269 6.706 ( 0.000 -1.856 -3.809) 4.237 6.807 ( 0.000 0.104 1.778) 1.781 7.033 ( 0.000 4.712 -4.663) 6.629 7.152 ( 0.000 3.230 -4.695) 5.699 7.521 ( 0.000 -12.914 2.226) 13.105 7.593 ( 0.000 -14.460 -0.451) 14.467 7.930 ( 0.000 4.726 6.953) 8.407 8.062 ( 0.000 -4.687 -2.129) 5.148 8.085 ( 0.000 -2.494 -1.459) 2.890 8.243 ( 0.000 -3.312 1.049) 3.474 8.352 ( 0.000 -8.573 0.995) 8.630 8.448 ( 0.000 -0.146 -1.296) 1.304 8.510 ( 0.000 1.912 -1.147) 2.230 8.535 ( 0.000 -4.353 -4.754) 6.446 9.391 ( 0.000 8.315 -1.581) 8.464 9.404 ( 0.000 7.237 1.171) 7.331 10.230 ( 0.000 -9.795 -4.193) 10.655 10.312 ( 0.000 -4.911 -5.983) 7.741 10.674 ( 0.000 2.847 -0.968) 3.007 10.693 ( 0.000 5.740 -1.447) 5.919 11.094 ( 0.000 -8.431 2.265) 8.729 11.156 ( 0.000 -2.938 -2.574) 3.906 11.575 ( 0.000 2.852 -1.908) 3.431 11.662 ( 0.000 6.769 -1.038) 6.848 11.786 ( 0.000 6.006 -1.139) 6.114 11.918 ( 0.000 -0.006 -4.094) 4.094 12.327 ( 0.000 -1.181 -2.067) 2.380 12.335 ( 0.000 6.182 0.173) 6.184 12.860 ( 0.000 3.981 8.771) 9.632 13.126 ( 0.000 0.508 2.599) 2.648 14.166 ( 0.000 4.176 12.214) 12.908 14.693 ( 0.000 -5.985 -3.068) 6.725 15.086 ( 0.000 -12.280 6.826) 14.050 15.337 ( 0.000 -13.025 -3.030) 13.373 18.848 ( 0.000 12.877 0.504) 12.887 18.915 ( 0.000 12.841 -0.591) 12.855 18.948 ( 0.000 16.172 -0.780) 16.191 19.225 ( 0.000 18.775 -12.512) 22.562 20.255 ( 0.000 -4.902 1.070) 5.018 20.346 ( 0.000 -4.410 -0.730) 4.470 20.913 ( 0.000 -2.272 -2.444) 3.337 21.030 ( 0.000 -6.036 -3.748) 7.105 21.970 ( 0.000 0.859 1.223) 1.495 22.042 ( 0.000 -0.394 -0.910) 0.992 22.495 ( 0.000 0.243 -0.730) 0.769 22.570 ( 0.000 -1.358 -3.487) 3.743 23.399 ( 0.000 0.072 10.606) 10.606 23.535 ( 0.000 0.652 5.532) 5.570 23.551 ( 0.000 -4.005 4.664) 6.147 23.955 ( 0.000 -9.496 -5.679) 11.065 ======================= Grid point 146 (53/75) ======================= q-point: ( 0.25 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.999 ( 9.273 6.706 14.157) 18.204 2.015 ( 6.382 10.491 15.908) 20.097 2.334 ( -6.336 5.777 6.191) 10.576 2.526 ( -8.723 10.858 8.119) 16.122 2.607 ( -3.444 -1.876 -2.184) 4.489 2.769 ( 2.755 11.049 0.024) 11.387 2.800 ( -9.309 0.337 -6.349) 11.273 2.946 ( -5.279 8.347 -2.432) 10.171 3.087 ( 7.123 3.006 4.857) 9.130 3.293 ( 1.827 7.906 1.892) 8.332 3.366 ( 7.795 7.727 -5.104) 12.104 3.395 ( -1.877 10.574 -1.933) 10.912 3.533 ( 0.037 3.619 -3.959) 5.364 3.585 ( -0.870 2.161 -0.692) 2.430 3.896 ( 8.084 -1.588 2.688) 8.666 4.106 ( 0.189 -5.797 -2.919) 6.493 4.167 ( 4.595 -2.446 -6.588) 8.396 4.377 ( -3.530 -2.624 -3.590) 5.678 4.531 ( -0.518 -2.830 1.101) 3.081 4.632 ( -2.271 -1.823 -0.189) 2.918 4.674 ( 0.379 2.435 7.708) 8.092 4.780 ( -2.719 0.786 7.824) 8.321 4.844 ( -0.688 10.463 -6.696) 12.441 4.908 ( -3.761 4.729 -2.024) 6.372 4.992 ( 2.892 3.519 -8.739) 9.855 5.141 ( -3.697 -2.078 1.190) 4.405 5.588 ( 3.812 -3.589 -0.739) 5.288 5.787 ( -4.522 -3.926 -1.941) 6.295 5.975 ( 3.139 -1.320 -3.487) 4.874 6.035 ( -2.383 0.875 -2.632) 3.657 6.293 ( 1.625 4.537 -2.938) 5.645 6.301 ( 7.263 2.281 0.703) 7.645 6.434 ( -3.202 6.550 -0.876) 7.343 6.527 ( -2.264 4.122 -3.053) 5.606 6.722 ( 1.513 -2.791 -4.451) 5.467 6.798 ( -1.025 -0.743 0.556) 1.383 7.062 ( 2.516 4.054 -4.425) 6.507 7.155 ( -0.178 3.868 -4.667) 6.064 7.512 ( -0.485 -13.657 1.031) 13.704 7.566 ( -2.176 -13.941 -0.746) 14.130 7.913 ( -0.094 1.742 5.531) 5.800 8.029 ( -3.722 -0.959 1.273) 4.049 8.134 ( 5.024 -1.903 -0.335) 5.383 8.282 ( 1.621 -1.538 0.716) 2.346 8.355 ( 0.453 -7.653 -1.537) 7.819 8.424 ( -2.345 -2.402 -0.595) 3.409 8.498 ( 0.282 -2.179 -3.307) 3.971 8.544 ( -0.276 -3.377 -3.004) 4.528 9.389 ( 0.094 7.715 -0.491) 7.731 9.406 ( -0.103 7.726 0.120) 7.727 10.274 ( 3.359 -9.723 -5.329) 11.585 10.327 ( 1.023 -5.763 -6.152) 8.492 10.679 ( 0.490 2.630 -0.974) 2.847 10.693 ( -0.029 4.295 -1.270) 4.479 11.053 ( -2.478 -5.730 1.768) 6.488 11.113 ( -3.629 -4.962 -1.751) 6.392 11.584 ( 0.788 4.140 -2.477) 4.889 11.621 ( -1.539 5.152 -2.205) 5.812 11.924 ( 9.761 8.826 -0.694) 13.178 12.011 ( 7.341 -0.019 -3.311) 8.053 12.269 ( -4.161 -1.387 -1.379) 4.598 12.321 ( -2.948 9.294 -1.497) 9.865 12.821 ( -1.981 0.150 9.369) 9.577 13.025 ( -7.985 -0.815 3.925) 8.935 14.259 ( 7.626 4.221 11.346) 14.308 14.626 ( -5.984 -1.976 2.428) 6.753 15.125 ( 3.479 -13.656 2.412) 14.297 15.304 ( -2.894 -13.382 -2.918) 13.999 18.850 ( 0.238 12.849 0.523) 12.862 18.885 ( -1.476 13.220 0.144) 13.303 18.995 ( 3.164 15.967 -2.386) 16.451 19.173 ( -4.114 18.090 -9.729) 20.949 20.304 ( 4.556 -3.660 1.645) 6.072 20.426 ( 4.893 -4.209 -0.278) 6.460 20.830 ( -4.282 -3.712 -2.108) 6.046 20.999 ( -4.272 -6.374 -5.678) 9.546 22.017 ( 4.768 1.147 0.593) 4.940 22.098 ( 4.815 -0.348 -2.142) 5.281 22.401 ( -7.712 0.154 -0.681) 7.744 22.467 ( -8.109 -1.227 -3.063) 8.754 23.410 ( 1.504 1.351 9.655) 9.864 23.473 ( -1.083 0.813 6.651) 6.788 23.729 ( 9.066 -5.683 2.158) 10.916 23.951 ( -0.878 -9.497 -4.126) 10.392 ======================= Grid point 147 (54/75) ======================= q-point: (-0.50 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 109 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.169 ( -7.457 7.228 9.304) 13.944 2.169 ( 7.457 7.228 9.304) 13.944 2.272 ( -13.105 7.313 10.908) 18.552 2.272 ( 13.105 7.313 10.908) 18.552 2.623 ( -4.936 -0.626 -6.621) 8.282 2.623 ( 4.936 -0.626 -6.621) 8.282 2.844 ( -3.811 11.113 -0.337) 11.753 2.844 ( 3.811 11.113 -0.337) 11.753 3.240 ( -5.763 -0.443 5.186) 7.766 3.240 ( 5.763 -0.443 5.186) 7.766 3.398 ( -1.697 13.400 -4.373) 14.197 3.398 ( 1.697 13.400 -4.373) 14.197 3.587 ( -1.438 2.021 -2.886) 3.806 3.587 ( 1.438 2.021 -2.886) 3.806 4.043 ( -4.896 -3.741 0.553) 6.186 4.043 ( 4.896 -3.741 0.553) 6.186 4.283 ( -5.005 -1.620 -5.867) 7.880 4.283 ( 5.005 -1.620 -5.867) 7.880 4.565 ( -3.288 -1.310 4.243) 5.525 4.565 ( 3.288 -1.310 4.243) 5.525 4.714 ( -3.480 0.192 7.733) 8.482 4.714 ( 3.480 0.192 7.733) 8.482 4.839 ( -1.092 10.699 -5.999) 12.315 4.839 ( 1.092 10.699 -5.999) 12.315 5.063 ( -3.328 1.149 -4.540) 5.745 5.063 ( 3.328 1.149 -4.540) 5.745 5.685 ( -4.764 -4.474 -0.927) 6.601 5.685 ( 4.764 -4.474 -0.927) 6.601 6.011 ( -0.544 1.191 -2.512) 2.833 6.011 ( 0.544 1.191 -2.512) 2.833 6.348 ( -3.495 2.640 -3.396) 5.542 6.348 ( 3.495 2.640 -3.396) 5.542 6.448 ( -5.132 4.647 0.353) 6.932 6.448 ( 5.132 4.647 0.353) 6.932 6.763 ( -1.978 -2.510 -2.403) 3.999 6.763 ( 1.978 -2.510 -2.403) 3.999 7.125 ( -2.600 4.044 -4.166) 6.362 7.125 ( 2.600 4.044 -4.166) 6.362 7.520 ( -1.498 -13.901 -0.677) 13.998 7.520 ( 1.498 -13.901 -0.677) 13.998 7.949 ( -3.134 -0.243 3.824) 4.950 7.949 ( 3.134 -0.243 3.824) 4.950 8.247 ( -4.489 1.551 1.150) 4.886 8.247 ( 4.489 1.551 1.150) 4.886 8.380 ( -1.526 -7.221 -2.772) 7.884 8.380 ( 1.526 -7.221 -2.772) 7.884 8.520 ( -1.477 -3.908 -2.667) 4.956 8.520 ( 1.477 -3.908 -2.667) 4.956 9.397 ( -0.523 7.686 -0.121) 7.704 9.397 ( 0.523 7.686 -0.121) 7.704 10.332 ( -1.183 -8.036 -6.403) 10.343 10.332 ( 1.183 -8.036 -6.403) 10.343 10.690 ( -0.317 2.352 -1.066) 2.602 10.690 ( 0.317 2.352 -1.066) 2.602 11.040 ( -1.870 -4.765 0.165) 5.121 11.040 ( 1.870 -4.765 0.165) 5.121 11.601 ( -0.689 5.148 -2.799) 5.900 11.601 ( 0.689 5.148 -2.799) 5.900 12.138 ( -8.207 1.764 -2.337) 8.714 12.138 ( 8.207 1.764 -2.337) 8.714 12.189 ( -8.167 8.836 -1.113) 12.083 12.189 ( 8.167 8.836 -1.113) 12.083 12.855 ( -5.712 -2.981 7.311) 9.745 12.855 ( 5.712 -2.981 7.311) 9.745 14.453 ( -9.190 2.724 8.654) 12.914 14.453 ( 9.190 2.724 8.654) 12.914 15.219 ( -4.562 -14.048 -1.823) 14.883 15.219 ( 4.562 -14.048 -1.823) 14.883 18.861 ( -0.762 12.924 0.476) 12.955 18.861 ( 0.762 12.924 0.476) 12.955 19.077 ( -4.236 16.909 -5.395) 18.248 19.077 ( 4.236 16.909 -5.395) 18.248 20.426 ( -5.048 -2.593 2.454) 6.182 20.426 ( 5.048 -2.593 2.454) 6.182 20.859 ( -6.625 -6.524 -5.728) 10.921 20.859 ( 6.625 -6.524 -5.728) 10.921 22.161 ( -5.786 1.349 -1.894) 6.236 22.161 ( 5.786 1.349 -1.894) 6.236 22.290 ( -5.132 -1.329 -1.589) 5.534 22.290 ( 5.132 -1.329 -1.589) 5.534 23.450 ( -1.538 1.817 7.961) 8.309 23.450 ( 1.538 1.817 7.961) 8.309 23.890 ( -5.127 -8.467 -1.083) 9.957 23.890 ( 5.127 -8.467 -1.083) 9.957 ======================= Grid point 150 (55/75) ======================= q-point: ( 0.00 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.094 ( 0.000 11.486 12.735) 17.150 2.167 ( 0.000 12.039 13.277) 17.922 2.471 ( 0.000 -1.907 4.733) 5.102 2.632 ( 0.000 0.035 4.009) 4.009 2.635 ( 0.000 -10.160 4.091) 10.952 2.844 ( 0.000 -2.872 -5.573) 6.269 2.888 ( 0.000 8.691 2.295) 8.989 3.072 ( 0.000 -1.238 1.864) 2.238 3.264 ( 0.000 9.940 0.451) 9.951 3.331 ( 0.000 4.800 -2.335) 5.338 3.451 ( 0.000 9.629 3.072) 10.107 3.631 ( 0.000 11.417 -4.532) 12.284 3.698 ( 0.000 6.826 -5.120) 8.533 3.723 ( 0.000 -0.380 7.507) 7.516 3.771 ( 0.000 5.593 -5.701) 7.987 3.994 ( 0.000 -1.980 -3.087) 3.668 4.073 ( 0.000 2.825 -3.757) 4.701 4.309 ( 0.000 -6.810 3.468) 7.642 4.444 ( 0.000 -6.720 -0.326) 6.728 4.534 ( 0.000 -10.074 -1.520) 10.188 4.756 ( 0.000 4.964 5.042) 7.076 4.796 ( 0.000 -0.550 3.982) 4.020 4.892 ( 0.000 -0.700 1.948) 2.070 5.025 ( 0.000 -1.282 0.170) 1.293 5.173 ( 0.000 7.537 -5.867) 9.551 5.191 ( 0.000 11.839 -11.230) 16.318 5.518 ( 0.000 1.220 -4.213) 4.386 5.770 ( 0.000 -7.493 -5.507) 9.299 5.926 ( 0.000 4.727 -7.296) 8.693 6.062 ( 0.000 -2.009 -10.177) 10.373 6.230 ( 0.000 1.398 1.718) 2.215 6.311 ( 0.000 -1.307 -0.509) 1.402 6.522 ( 0.000 1.047 -2.493) 2.704 6.625 ( 0.000 -0.364 -7.740) 7.749 6.729 ( 0.000 5.555 3.485) 6.557 6.905 ( 0.000 7.051 5.867) 9.172 7.048 ( 0.000 -4.921 -5.187) 7.150 7.126 ( 0.000 -5.687 -2.149) 6.080 7.334 ( 0.000 -4.734 0.443) 4.755 7.343 ( 0.000 -8.300 -1.037) 8.365 7.973 ( 0.000 0.909 2.208) 2.388 7.998 ( 0.000 -1.333 -1.047) 1.695 8.127 ( 0.000 5.639 1.294) 5.786 8.157 ( 0.000 -4.753 1.105) 4.880 8.198 ( 0.000 -6.825 2.026) 7.119 8.405 ( 0.000 -6.279 -2.192) 6.650 8.499 ( 0.000 1.924 0.233) 1.938 8.537 ( 0.000 0.782 -0.344) 0.855 9.567 ( 0.000 9.825 -2.773) 10.209 9.579 ( 0.000 10.827 -0.675) 10.848 10.028 ( 0.000 -10.724 -3.217) 11.196 10.135 ( 0.000 -12.483 -4.828) 13.384 10.742 ( 0.000 4.255 -0.097) 4.256 10.825 ( 0.000 7.242 -2.845) 7.781 10.951 ( 0.000 -6.428 2.526) 6.907 11.075 ( 0.000 -5.190 -3.408) 6.209 11.647 ( 0.000 4.540 -3.754) 5.891 11.764 ( 0.000 2.280 -3.307) 4.016 11.893 ( 0.000 4.405 -2.950) 5.302 11.922 ( 0.000 0.903 -3.903) 4.006 12.305 ( 0.000 -0.620 2.673) 2.744 12.369 ( 0.000 -1.686 4.316) 4.633 12.983 ( 0.000 7.381 4.200) 8.492 13.133 ( 0.000 -0.238 2.710) 2.721 14.269 ( 0.000 6.413 8.668) 10.783 14.560 ( 0.000 -7.532 0.224) 7.535 14.919 ( 0.000 -4.374 6.295) 7.665 15.090 ( 0.000 -11.487 -0.384) 11.493 19.115 ( 0.000 13.822 -0.891) 13.851 19.158 ( 0.000 11.110 -0.655) 11.129 19.227 ( 0.000 11.055 -1.404) 11.144 19.458 ( 0.000 3.641 -10.703) 11.306 20.192 ( 0.000 -0.761 -1.322) 1.526 20.263 ( 0.000 -3.671 -1.877) 4.123 20.862 ( 0.000 -2.659 -3.438) 4.346 20.907 ( 0.000 -5.892 -3.216) 6.713 21.989 ( 0.000 1.113 0.834) 1.391 22.030 ( 0.000 -0.820 -0.401) 0.913 22.503 ( 0.000 0.610 -1.219) 1.363 22.543 ( 0.000 -1.364 -2.739) 3.060 23.405 ( 0.000 0.617 9.750) 9.769 23.478 ( 0.000 -3.317 7.200) 7.927 23.567 ( 0.000 2.788 3.978) 4.858 23.780 ( 0.000 -8.155 -1.637) 8.318 ======================= Grid point 151 (56/75) ======================= q-point: ( 0.25 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.153 ( 5.723 8.852 9.075) 13.909 2.224 ( 5.223 11.292 11.591) 17.004 2.434 ( -2.886 1.552 1.976) 3.826 2.532 ( -4.440 -1.237 1.076) 4.733 2.651 ( -3.729 -1.595 3.462) 5.332 2.758 ( -7.023 -2.203 1.627) 7.538 2.864 ( -3.798 -0.193 0.415) 3.825 2.914 ( -7.397 -6.412 -1.161) 9.858 3.289 ( 3.355 12.279 3.173) 13.119 3.381 ( 1.057 5.141 5.684) 7.736 3.542 ( 7.243 8.875 -0.481) 11.465 3.618 ( -0.033 5.341 -2.416) 5.862 3.674 ( 0.624 11.925 -4.853) 12.890 3.735 ( -1.530 7.785 -3.719) 8.762 3.879 ( 6.493 0.551 3.742) 7.515 4.002 ( 0.206 -4.040 -1.601) 4.350 4.149 ( 5.265 1.838 -5.390) 7.756 4.304 ( -0.740 -4.121 0.388) 4.205 4.430 ( -0.135 -6.965 1.132) 7.057 4.518 ( -1.297 -9.071 -1.783) 9.335 4.737 ( -0.589 4.398 6.110) 7.551 4.801 ( -0.655 2.357 5.706) 6.208 4.915 ( 1.466 -2.003 0.022) 2.483 5.003 ( -1.851 -1.534 0.696) 2.502 5.178 ( 0.574 11.130 -7.666) 13.527 5.188 ( -0.071 11.852 -10.501) 15.835 5.543 ( 1.737 -1.222 -4.470) 4.949 5.695 ( -5.416 -6.024 -5.607) 9.852 5.973 ( 3.722 1.538 -5.130) 6.522 6.033 ( -0.243 -0.004 -7.776) 7.780 6.300 ( 2.036 -1.880 0.042) 2.771 6.336 ( 1.287 -1.042 -3.733) 4.083 6.507 ( -0.076 2.954 -1.871) 3.498 6.633 ( -0.029 3.030 -5.833) 6.573 6.701 ( -0.627 2.939 4.119) 5.099 6.872 ( -3.294 5.512 4.444) 7.809 7.071 ( 2.528 -3.812 -3.299) 5.639 7.153 ( 2.149 -5.425 -3.286) 6.697 7.280 ( -3.630 -7.173 0.551) 8.058 7.324 ( -2.538 -8.513 -2.101) 9.129 7.949 ( 0.008 2.807 2.353) 3.663 8.023 ( -0.911 0.416 -0.057) 1.004 8.142 ( 3.179 0.513 1.483) 3.545 8.203 ( 1.452 -6.943 0.135) 7.095 8.222 ( 3.254 -1.778 1.250) 3.913 8.410 ( 0.605 -5.985 -2.010) 6.343 8.442 ( -4.533 2.537 0.962) 5.283 8.513 ( -2.366 -0.813 -0.667) 2.589 9.566 ( 0.286 10.562 -1.848) 10.726 9.587 ( 0.141 11.038 -1.701) 11.169 10.057 ( 2.369 -12.197 -3.847) 13.006 10.133 ( -0.352 -13.218 -4.894) 14.100 10.745 ( 0.370 4.164 -0.479) 4.208 10.801 ( -1.805 6.221 -2.335) 6.886 10.939 ( -0.569 -5.573 1.632) 5.835 11.025 ( -3.809 -4.883 -2.316) 6.612 11.683 ( 2.704 5.965 -3.965) 7.656 11.743 ( -0.437 6.233 -3.374) 7.101 11.967 ( 3.799 -2.853 -4.036) 6.234 12.015 ( 6.147 -1.212 -5.483) 8.326 12.293 ( 1.797 4.527 5.525) 7.365 12.434 ( 4.707 1.415 2.579) 5.551 12.864 ( -9.248 4.181 5.783) 11.681 13.003 ( -10.403 -1.689 3.629) 11.147 14.367 ( 7.748 6.881 8.121) 13.166 14.598 ( 1.611 -1.511 1.853) 2.883 14.898 ( -0.696 -8.453 4.879) 9.785 15.048 ( -3.689 -12.190 -0.227) 12.738 19.114 ( -0.015 13.455 -0.699) 13.474 19.140 ( -1.175 12.178 -0.429) 12.242 19.258 ( 2.431 9.290 -2.633) 9.957 19.409 ( -3.726 4.725 -8.626) 10.518 20.263 ( 6.136 0.295 -0.620) 6.175 20.356 ( 7.031 -2.679 -2.180) 7.834 20.753 ( -7.144 -3.444 -1.943) 8.166 20.860 ( -5.506 -7.461 -4.818) 10.450 22.042 ( 5.032 1.359 0.153) 5.214 22.087 ( 5.061 -0.798 -1.346) 5.297 22.408 ( -7.861 0.521 -1.198) 7.969 22.443 ( -7.983 -1.212 -2.496) 8.452 23.443 ( 3.112 2.090 8.679) 9.454 23.499 ( 1.195 1.534 6.019) 6.325 23.630 ( 4.754 -3.626 4.215) 7.315 23.774 ( -0.895 -8.348 -0.289) 8.401 ======================= Grid point 152 (57/75) ======================= q-point: (-0.50 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.312 ( -6.487 7.709 3.851) 10.786 2.312 ( 6.487 7.709 3.851) 10.786 2.409 ( -9.360 6.617 5.418) 12.679 2.409 ( 9.360 6.617 5.418) 12.679 2.586 ( -5.087 -2.726 -0.404) 5.786 2.586 ( 5.087 -2.726 -0.404) 5.786 2.837 ( -1.982 -9.507 1.722) 9.863 2.837 ( 1.982 -9.507 1.722) 9.863 3.364 ( -2.404 11.938 7.891) 14.511 3.364 ( 2.404 11.938 7.891) 14.511 3.642 ( -1.919 6.353 -4.337) 7.928 3.642 ( 1.919 6.353 -4.337) 7.928 3.694 ( -4.346 8.874 -3.155) 10.372 3.694 ( 4.346 8.874 -3.155) 10.372 3.974 ( -2.923 -2.197 2.170) 4.252 3.974 ( 2.923 -2.197 2.170) 4.252 4.255 ( -3.948 -0.742 -4.329) 5.906 4.255 ( 3.948 -0.742 -4.329) 5.906 4.471 ( -3.071 -7.607 0.274) 8.208 4.471 ( 3.071 -7.607 0.274) 8.208 4.759 ( -2.383 4.546 7.040) 8.713 4.759 ( 2.383 4.546 7.040) 8.713 4.953 ( -2.238 -1.724 -0.373) 2.849 4.953 ( 2.238 -1.724 -0.373) 2.849 5.189 ( -0.167 13.046 -9.170) 15.947 5.189 ( 0.167 13.046 -9.170) 15.947 5.592 ( -3.334 -5.738 -5.314) 8.502 5.592 ( 3.334 -5.738 -5.314) 8.502 6.043 ( -1.123 3.145 -4.481) 5.589 6.043 ( 1.123 3.145 -4.481) 5.589 6.310 ( -1.443 -5.651 -4.161) 7.164 6.310 ( 1.443 -5.651 -4.161) 7.164 6.573 ( -4.378 6.740 -1.009) 8.100 6.573 ( 4.378 6.740 -1.009) 8.100 6.770 ( -5.237 2.040 2.504) 6.153 6.770 ( 5.237 2.040 2.504) 6.153 7.152 ( -3.882 -1.249 -1.734) 4.432 7.152 ( 3.882 -1.249 -1.734) 4.432 7.253 ( -2.863 -11.668 -2.419) 12.255 7.253 ( 2.863 -11.668 -2.419) 12.255 7.978 ( -2.268 3.452 1.981) 4.581 7.978 ( 2.268 3.452 1.981) 4.581 8.207 ( -1.470 -6.507 -0.527) 6.692 8.207 ( 1.470 -6.507 -0.527) 6.692 8.321 ( -5.570 2.187 1.397) 6.145 8.321 ( 5.570 2.187 1.397) 6.145 8.450 ( -2.759 -3.489 -1.085) 4.578 8.450 ( 2.759 -3.489 -1.085) 4.578 9.579 ( -0.735 11.254 -1.808) 11.422 9.579 ( 0.735 11.254 -1.808) 11.422 10.109 ( -1.924 -13.844 -4.731) 14.756 10.109 ( 1.924 -13.844 -4.731) 14.756 10.763 ( -1.362 4.669 -1.371) 5.053 10.763 ( 1.362 4.669 -1.371) 5.053 10.952 ( -2.113 -4.574 -0.262) 5.046 10.952 ( 2.113 -4.574 -0.262) 5.046 11.732 ( -1.254 7.928 -3.880) 8.915 11.732 ( 1.254 7.928 -3.880) 8.915 12.042 ( -2.460 -6.829 -4.838) 8.723 12.042 ( 2.460 -6.829 -4.838) 8.723 12.443 ( -7.813 12.279 2.627) 14.789 12.443 ( 7.813 12.279 2.627) 14.789 12.777 ( -6.555 -5.226 6.744) 10.759 12.777 ( 6.555 -5.226 6.744) 10.759 14.541 ( -6.710 6.608 6.408) 11.390 14.541 ( 6.710 6.608 6.408) 11.390 14.947 ( -4.742 -13.513 0.877) 14.348 14.947 ( 4.742 -13.513 0.877) 14.348 19.120 ( -0.603 12.905 -0.443) 12.927 19.120 ( 0.603 12.905 -0.443) 12.927 19.325 ( -3.640 6.910 -5.248) 9.409 19.325 ( 3.640 6.910 -5.248) 9.409 20.414 ( -5.103 2.319 0.251) 5.611 20.414 ( 5.103 2.319 0.251) 5.611 20.706 ( -5.794 -9.052 -4.778) 11.761 20.706 ( 5.794 -9.052 -4.778) 11.761 22.191 ( -5.464 1.744 -1.699) 5.982 22.191 ( 5.464 1.744 -1.699) 5.982 22.261 ( -5.072 -1.679 -1.501) 5.550 22.261 ( 5.072 -1.679 -1.501) 5.550 23.501 ( -1.436 3.597 6.730) 7.765 23.501 ( 1.436 3.597 6.730) 7.765 23.727 ( -3.499 -7.922 2.349) 8.973 23.727 ( 3.499 -7.922 2.349) 8.973 ======================= Grid point 155 (58/75) ======================= q-point: ( 0.00 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.313 ( 0.000 -10.043 8.900) 13.419 2.313 ( 0.000 10.043 8.900) 13.419 2.412 ( 0.000 -11.601 7.117) 13.610 2.412 ( 0.000 11.601 7.117) 13.610 2.734 ( 0.000 -7.258 -0.283) 7.264 2.734 ( 0.000 7.258 -0.283) 7.264 3.009 ( 0.000 -4.585 2.050) 5.022 3.009 ( 0.000 4.585 2.050) 5.022 3.383 ( 0.000 -1.282 -3.306) 3.546 3.383 ( 0.000 1.282 -3.306) 3.546 3.614 ( 0.000 -6.071 4.770) 7.721 3.614 ( 0.000 6.071 4.770) 7.721 3.759 ( 0.000 -2.161 -5.175) 5.608 3.759 ( 0.000 2.161 -5.175) 5.608 3.919 ( 0.000 -9.413 -1.441) 9.522 3.919 ( 0.000 9.413 -1.441) 9.522 4.219 ( 0.000 -5.579 1.173) 5.701 4.219 ( 0.000 5.579 1.173) 5.701 4.355 ( 0.000 -2.609 0.175) 2.615 4.355 ( 0.000 2.609 0.175) 2.615 4.807 ( 0.000 -0.766 -1.108) 1.348 4.807 ( 0.000 0.766 -1.108) 1.348 4.927 ( 0.000 -5.440 7.025) 8.885 4.927 ( 0.000 5.440 7.025) 8.885 5.306 ( 0.000 -1.808 -11.083) 11.230 5.306 ( 0.000 1.808 -11.083) 11.230 5.611 ( 0.000 -8.063 -4.511) 9.239 5.611 ( 0.000 8.063 -4.511) 9.239 6.025 ( 0.000 -3.443 -13.338) 13.775 6.025 ( 0.000 3.443 -13.338) 13.775 6.253 ( 0.000 -2.565 2.876) 3.854 6.253 ( 0.000 2.565 2.876) 3.854 6.573 ( 0.000 -3.857 -2.730) 4.726 6.573 ( 0.000 3.857 -2.730) 4.726 6.862 ( 0.000 -8.428 -1.717) 8.601 6.862 ( 0.000 8.428 -1.717) 8.601 7.033 ( 0.000 -3.763 2.103) 4.311 7.033 ( 0.000 3.763 2.103) 4.311 7.288 ( 0.000 -0.667 -1.244) 1.411 7.288 ( 0.000 0.667 -1.244) 1.411 7.997 ( 0.000 -0.453 0.030) 0.454 7.997 ( 0.000 0.453 0.030) 0.454 8.100 ( 0.000 -0.836 2.338) 2.483 8.100 ( 0.000 0.836 2.338) 2.483 8.267 ( 0.000 -7.405 0.147) 7.406 8.267 ( 0.000 7.405 0.147) 7.406 8.535 ( 0.000 -1.137 0.325) 1.183 8.535 ( 0.000 1.137 0.325) 1.183 9.740 ( 0.000 -3.341 -2.939) 4.450 9.740 ( 0.000 3.341 -2.939) 4.450 9.899 ( 0.000 -6.297 -2.704) 6.853 9.899 ( 0.000 6.297 -2.704) 6.853 10.837 ( 0.000 -5.410 1.099) 5.521 10.837 ( 0.000 5.410 1.099) 5.521 10.960 ( 0.000 -6.564 -3.375) 7.381 10.960 ( 0.000 6.564 -3.375) 7.381 11.736 ( 0.000 -4.007 -4.650) 6.138 11.736 ( 0.000 4.007 -4.650) 6.138 11.940 ( 0.000 -0.253 -4.416) 4.423 11.940 ( 0.000 0.253 -4.416) 4.423 12.320 ( 0.000 -2.256 6.372) 6.760 12.320 ( 0.000 2.256 6.372) 6.760 13.097 ( 0.000 -3.822 2.599) 4.622 13.097 ( 0.000 3.822 2.599) 4.622 14.409 ( 0.000 -7.798 4.363) 8.936 14.409 ( 0.000 7.798 4.363) 8.936 14.925 ( 0.000 -4.880 3.094) 5.778 14.925 ( 0.000 4.880 3.094) 5.778 19.291 ( 0.000 -0.475 -1.390) 1.469 19.291 ( 0.000 0.475 -1.390) 1.469 19.385 ( 0.000 -8.503 -4.068) 9.426 19.385 ( 0.000 8.503 -4.068) 9.426 20.212 ( 0.000 -1.875 -3.344) 3.833 20.212 ( 0.000 1.875 -3.344) 3.833 20.836 ( 0.000 -0.849 -3.466) 3.569 20.836 ( 0.000 0.849 -3.466) 3.569 22.011 ( 0.000 -1.107 0.234) 1.132 22.011 ( 0.000 1.107 0.234) 1.132 22.519 ( 0.000 -1.036 -1.918) 2.180 22.519 ( 0.000 1.036 -1.918) 2.180 23.427 ( 0.000 -1.833 8.786) 8.976 23.427 ( 0.000 1.833 8.786) 8.976 23.647 ( 0.000 -5.512 1.553) 5.727 23.647 ( 0.000 5.512 1.553) 5.727 ======================= Grid point 157 (59/75) ======================= q-point: ( 0.25 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.325 ( 2.423 -8.221 4.479) 9.671 2.325 ( 2.423 8.221 4.479) 9.671 2.451 ( 3.017 -10.642 5.469) 12.339 2.451 ( 3.017 10.642 5.469) 12.339 2.679 ( -4.540 -7.052 1.574) 8.533 2.679 ( -4.540 7.052 1.574) 8.533 2.846 ( -12.416 -0.681 1.910) 12.580 2.846 ( -12.416 0.681 1.910) 12.580 3.445 ( 5.949 -2.001 -0.358) 6.287 3.445 ( 5.949 2.001 -0.358) 6.287 3.627 ( 0.101 -2.447 4.095) 4.772 3.627 ( 0.101 2.447 4.095) 4.772 3.844 ( 4.534 -3.861 -3.188) 6.755 3.844 ( 4.534 3.861 -3.188) 6.755 3.904 ( -0.613 -7.504 -1.229) 7.628 3.904 ( -0.613 7.504 -1.229) 7.628 4.256 ( 2.820 -5.397 1.081) 6.184 4.256 ( 2.820 5.397 1.081) 6.184 4.343 ( -0.869 -5.035 -1.327) 5.279 4.343 ( -0.869 5.035 -1.327) 5.279 4.819 ( 1.275 -3.324 -0.538) 3.601 4.819 ( 1.275 3.324 -0.538) 3.601 4.916 ( -1.306 -4.793 5.606) 7.490 4.916 ( -1.306 4.793 5.606) 7.490 5.336 ( 2.907 -1.602 -10.129) 10.659 5.336 ( 2.907 1.602 -10.129) 10.659 5.566 ( -4.613 -5.422 -5.884) 9.235 5.566 ( -4.613 5.422 -5.884) 9.235 6.023 ( 2.770 -2.462 -8.425) 9.204 6.023 ( 2.770 2.462 -8.425) 9.204 6.282 ( -1.394 -2.291 -1.353) 3.003 6.282 ( -1.394 2.291 -1.353) 3.003 6.595 ( 3.582 -5.012 -1.362) 6.310 6.595 ( 3.582 5.012 -1.362) 6.310 6.832 ( -3.222 -8.331 -0.089) 8.933 6.832 ( -3.222 8.331 -0.089) 8.933 7.050 ( 2.146 -3.226 0.306) 3.887 7.050 ( 2.146 3.226 0.306) 3.887 7.239 ( -4.151 -1.386 -1.278) 4.559 7.239 ( -4.151 1.386 -1.278) 4.559 8.022 ( 2.105 -3.160 0.460) 3.825 8.022 ( 2.105 3.160 0.460) 3.825 8.108 ( -0.111 -1.389 1.283) 1.894 8.108 ( -0.111 1.389 1.283) 1.894 8.291 ( 2.641 -5.955 0.572) 6.539 8.291 ( 2.641 5.955 0.572) 6.539 8.488 ( -3.977 -1.896 0.424) 4.426 8.488 ( -3.977 1.896 0.424) 4.426 9.768 ( 2.387 -4.579 -3.091) 6.019 9.768 ( 2.387 4.579 -3.091) 6.019 9.881 ( -1.643 -6.323 -2.967) 7.175 9.881 ( -1.643 6.323 -2.967) 7.175 10.836 ( 0.198 -5.090 0.468) 5.115 10.836 ( 0.198 5.090 0.468) 5.115 10.920 ( -3.049 -5.867 -2.575) 7.096 10.920 ( -3.049 5.867 -2.575) 7.096 11.789 ( 4.286 -3.309 -4.641) 7.132 11.789 ( 4.286 3.309 -4.641) 7.132 11.951 ( -0.401 -3.094 -4.942) 5.844 11.951 ( -0.401 3.094 -4.942) 5.844 12.394 ( 7.581 -4.562 6.476) 10.965 12.394 ( 7.581 4.562 6.476) 10.965 12.950 ( -12.080 -3.879 3.384) 13.131 12.950 ( -12.080 3.879 3.384) 13.131 14.513 ( 8.257 -7.282 4.064) 11.736 14.513 ( 8.257 7.282 4.064) 11.736 14.867 ( -5.180 -5.335 3.265) 8.121 14.867 ( -5.180 5.335 3.265) 8.121 19.297 ( 0.625 -2.759 -1.684) 3.292 19.297 ( 0.625 2.759 -1.684) 3.292 19.360 ( -1.861 -7.383 -3.525) 8.390 19.360 ( -1.861 7.383 -3.525) 8.390 20.307 ( 8.102 -2.999 -3.202) 9.214 20.307 ( 8.102 2.999 -3.202) 9.214 20.744 ( -7.921 -3.327 -3.088) 9.130 20.744 ( -7.921 3.327 -3.088) 9.130 22.068 ( 5.159 -1.210 -0.523) 5.325 22.068 ( 5.159 1.210 -0.523) 5.325 22.422 ( -7.922 -0.920 -1.839) 8.185 22.422 ( -7.922 0.920 -1.839) 8.185 23.490 ( 4.813 -2.414 7.427) 9.173 23.490 ( 4.813 2.414 7.427) 9.173 23.642 ( -0.845 -4.746 2.619) 5.486 23.642 ( -0.845 4.746 2.619) 5.486 ======================= Grid point 159 (60/75) ======================= q-point: (-0.50 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.443 ( -6.476 -4.731 -1.625) 8.183 2.443 ( 4.299 -4.065 -1.625) 6.135 2.443 ( -4.299 4.065 -1.625) 6.135 2.443 ( 6.476 4.731 -1.625) 8.183 2.632 ( -4.326 -9.369 6.809) 12.363 2.632 ( 3.949 -9.327 6.809) 12.204 2.632 ( -3.949 9.327 6.809) 12.204 2.632 ( 4.326 9.369 6.809) 12.363 3.577 ( -2.539 -8.608 2.679) 9.365 3.577 ( 0.183 -8.514 2.679) 8.927 3.577 ( -0.183 8.514 2.679) 8.927 3.577 ( 2.539 8.608 2.679) 9.365 3.897 ( -0.517 -8.161 -1.455) 8.306 3.897 ( 0.434 -8.160 -1.455) 8.300 3.897 ( -0.434 8.160 -1.455) 8.300 3.897 ( 0.517 8.161 -1.455) 8.306 4.314 ( -1.576 -7.074 -0.988) 7.314 4.314 ( 1.281 -7.059 -0.988) 7.242 4.314 ( -1.281 7.059 -0.988) 7.242 4.314 ( 1.576 7.074 -0.988) 7.314 4.867 ( -2.303 -5.772 2.199) 6.592 4.867 ( 1.686 -5.719 2.199) 6.355 4.867 ( -1.686 5.719 2.199) 6.355 4.867 ( 2.303 5.772 2.199) 6.592 5.436 ( -2.746 -10.378 -8.135) 13.469 5.436 ( -0.400 -10.288 -8.135) 13.122 5.436 ( 0.400 10.288 -8.135) 13.122 5.436 ( 2.746 10.378 -8.135) 13.469 6.158 ( -4.816 -7.690 -4.472) 10.116 6.158 ( -1.776 -7.357 -4.472) 8.791 6.158 ( 1.776 7.357 -4.472) 8.791 6.158 ( 4.816 7.690 -4.472) 10.116 6.722 ( -6.100 -7.317 0.308) 9.531 6.722 ( 4.746 -7.061 0.308) 8.514 6.722 ( -4.746 7.061 0.308) 8.514 6.722 ( 6.100 7.317 0.308) 9.531 7.132 ( -4.862 -1.866 -1.102) 5.323 7.132 ( -3.324 0.577 -1.102) 3.549 7.132 ( 3.324 -0.577 -1.102) 3.549 7.132 ( 4.862 1.866 -1.102) 5.323 8.077 ( -1.778 -6.279 0.698) 6.563 8.077 ( 1.178 -6.243 0.698) 6.392 8.077 ( -1.178 6.243 0.698) 6.392 8.077 ( 1.778 6.279 0.698) 6.563 8.382 ( -5.107 -3.482 0.628) 6.213 8.382 ( 3.632 -2.984 0.628) 4.742 8.382 ( -3.632 2.984 0.628) 4.742 8.382 ( 5.107 3.482 0.628) 6.213 9.830 ( -1.444 -14.211 -3.233) 14.645 9.830 ( 0.960 -14.201 -3.233) 14.596 9.830 ( -0.960 14.201 -3.233) 14.596 9.830 ( 1.444 14.211 -3.233) 14.645 10.859 ( -2.051 -4.995 -0.996) 5.490 10.859 ( 2.051 -4.995 -0.996) 5.490 10.859 ( -2.051 4.995 -0.996) 5.490 10.859 ( 2.051 4.995 -0.996) 5.490 11.893 ( -2.510 -8.085 -4.686) 9.676 11.893 ( 0.435 -7.990 -4.686) 9.273 11.893 ( -0.435 7.990 -4.686) 9.273 11.893 ( 2.510 8.085 -4.686) 9.676 12.646 ( -12.028 -7.656 5.000) 15.109 12.646 ( -4.870 -5.327 5.000) 8.780 12.646 ( 4.870 5.327 5.000) 8.780 12.646 ( 12.028 7.656 5.000) 15.109 14.710 ( -6.838 -10.316 3.635) 12.900 14.710 ( 1.922 -9.780 3.635) 10.610 14.710 ( -1.922 9.780 3.635) 10.610 14.710 ( 6.838 10.316 3.635) 12.900 19.321 ( -1.274 -6.563 -2.494) 7.136 19.321 ( 1.139 -6.557 -2.494) 7.107 19.321 ( -1.139 6.557 -2.494) 7.107 19.321 ( 1.274 6.563 -2.494) 7.136 20.527 ( -8.673 -7.886 -2.899) 12.076 20.527 ( -1.983 -6.661 -2.899) 7.530 20.527 ( 1.983 6.661 -2.899) 7.530 20.527 ( 8.673 7.886 -2.899) 12.076 22.226 ( -8.598 -1.419 -1.542) 8.850 22.226 ( -8.151 0.377 -1.542) 8.304 22.226 ( 8.151 -0.377 -1.542) 8.304 22.226 ( 8.598 1.419 -1.542) 8.850 23.592 ( -2.822 -5.706 4.926) 8.049 23.592 ( 1.101 -5.556 4.926) 7.506 23.592 ( -1.101 5.556 4.926) 7.506 23.592 ( 2.822 5.706 4.926) 8.049 ======================= Grid point 180 (61/75) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.093 ( 0.000 0.000 18.475) 18.475 2.173 ( 0.000 0.000 18.414) 18.414 2.237 ( 0.000 0.000 6.541) 6.541 2.269 ( 0.000 0.000 -1.615) 1.615 2.433 ( 0.000 0.000 -4.220) 4.220 2.474 ( 0.000 0.000 -12.157) 12.157 2.724 ( 0.000 0.000 -2.647) 2.647 2.794 ( 0.000 0.000 -10.276) 10.276 2.848 ( 0.000 0.000 5.790) 5.790 2.974 ( 0.000 0.000 -6.361) 6.361 2.984 ( 0.000 0.000 -0.086) 0.086 3.033 ( 0.000 0.000 -2.807) 2.807 3.704 ( 0.000 0.000 1.087) 1.087 3.705 ( 0.000 0.000 2.281) 2.281 3.930 ( 0.000 0.000 5.909) 5.909 4.047 ( 0.000 0.000 -4.473) 4.473 4.296 ( 0.000 0.000 -2.109) 2.109 4.337 ( 0.000 0.000 -6.748) 6.748 4.429 ( 0.000 0.000 -1.517) 1.517 4.463 ( 0.000 0.000 1.004) 1.004 4.481 ( 0.000 0.000 -4.915) 4.915 4.508 ( 0.000 0.000 -3.358) 3.358 5.011 ( 0.000 0.000 1.737) 1.737 5.033 ( 0.000 0.000 0.046) 0.046 5.082 ( 0.000 0.000 17.770) 17.770 5.433 ( 0.000 0.000 -8.051) 8.051 5.834 ( 0.000 0.000 6.629) 6.629 5.943 ( 0.000 0.000 -3.521) 3.521 5.987 ( 0.000 0.000 3.361) 3.361 6.091 ( 0.000 0.000 4.026) 4.026 6.094 ( 0.000 0.000 4.210) 4.210 6.126 ( 0.000 0.000 1.047) 1.047 6.135 ( 0.000 0.000 -0.164) 0.164 6.305 ( 0.000 0.000 -11.208) 11.208 6.754 ( 0.000 0.000 -3.286) 3.286 6.775 ( 0.000 0.000 -5.844) 5.844 6.797 ( 0.000 0.000 -2.053) 2.053 6.807 ( 0.000 0.000 -3.204) 3.204 7.911 ( 0.000 0.000 1.959) 1.959 7.930 ( 0.000 0.000 0.027) 0.027 8.030 ( 0.000 0.000 12.018) 12.018 8.156 ( 0.000 0.000 -0.169) 0.169 8.175 ( 0.000 0.000 -1.607) 1.607 8.249 ( 0.000 0.000 -6.110) 6.110 8.394 ( 0.000 0.000 -3.600) 3.600 8.399 ( 0.000 0.000 -1.619) 1.619 8.535 ( 0.000 0.000 -0.931) 0.931 8.546 ( 0.000 0.000 -2.244) 2.244 9.256 ( 0.000 0.000 3.730) 3.730 9.296 ( 0.000 0.000 0.150) 0.150 10.283 ( 0.000 0.000 1.029) 1.029 10.353 ( 0.000 0.000 -5.527) 5.527 10.577 ( 0.000 0.000 0.179) 0.179 10.584 ( 0.000 0.000 -0.517) 0.517 11.205 ( 0.000 0.000 1.303) 1.303 11.254 ( 0.000 0.000 -3.472) 3.472 11.526 ( 0.000 0.000 3.662) 3.662 11.619 ( 0.000 0.000 -4.608) 4.608 11.648 ( 0.000 0.000 7.601) 7.601 11.796 ( 0.000 0.000 -6.333) 6.333 12.119 ( 0.000 0.000 5.074) 5.074 12.232 ( 0.000 0.000 -5.565) 5.565 13.022 ( 0.000 0.000 6.762) 6.762 13.117 ( 0.000 0.000 -2.262) 2.262 14.400 ( 0.000 0.000 13.840) 13.840 14.653 ( 0.000 0.000 -9.993) 9.993 15.499 ( 0.000 0.000 0.930) 0.930 15.548 ( 0.000 0.000 -3.823) 3.823 18.562 ( 0.000 0.000 1.073) 1.073 18.585 ( 0.000 0.000 -1.038) 1.038 18.586 ( 0.000 0.000 1.000) 1.000 18.606 ( 0.000 0.000 -0.922) 0.922 20.406 ( 0.000 0.000 1.372) 1.372 20.433 ( 0.000 0.000 -1.049) 1.049 20.973 ( 0.000 0.000 2.672) 2.672 21.054 ( 0.000 0.000 -4.696) 4.696 21.983 ( 0.000 0.000 1.544) 1.544 22.016 ( 0.000 0.000 -1.544) 1.544 22.496 ( 0.000 0.000 0.805) 0.805 22.530 ( 0.000 0.000 -2.490) 2.490 23.603 ( 0.000 0.000 4.881) 4.881 23.651 ( 0.000 0.000 -0.760) 0.760 23.689 ( 0.000 0.000 10.566) 10.566 23.938 ( 0.000 0.000 -12.253) 12.253 ======================= Grid point 181 (62/75) ======================= q-point: ( 0.25 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.098 ( 0.773 0.000 14.914) 14.934 2.200 ( -2.811 0.000 5.751) 6.401 2.258 ( 6.452 0.000 14.823) 16.166 2.315 ( 3.496 0.000 0.455) 3.526 2.440 ( 0.074 0.000 -0.028) 0.079 2.454 ( -1.833 0.000 -8.056) 8.262 2.604 ( -11.875 0.000 -1.694) 11.995 2.623 ( -12.282 0.000 -5.414) 13.423 2.735 ( 0.941 0.000 -4.729) 4.822 2.786 ( -0.788 0.000 -9.885) 9.916 3.264 ( 10.278 0.000 3.928) 11.003 3.321 ( 10.911 0.000 -2.556) 11.207 3.718 ( 2.123 0.000 2.508) 3.286 3.744 ( 3.108 0.000 0.250) 3.118 3.974 ( 3.937 0.000 5.004) 6.367 4.095 ( 3.532 0.000 -5.855) 6.837 4.237 ( -3.571 0.000 2.114) 4.150 4.341 ( -1.901 0.000 -6.773) 7.034 4.436 ( 0.831 0.000 -2.069) 2.230 4.442 ( -0.369 0.000 -0.132) 0.391 4.485 ( 0.008 0.000 -5.044) 5.044 4.497 ( -1.143 0.000 -4.577) 4.718 4.967 ( -3.805 0.000 3.220) 4.985 4.978 ( -2.867 0.000 1.032) 3.047 5.079 ( -0.162 0.000 15.946) 15.947 5.332 ( -8.861 0.000 0.940) 8.910 5.860 ( 2.278 0.000 6.143) 6.552 5.873 ( -1.946 0.000 -1.962) 2.764 5.950 ( 0.095 0.000 -1.829) 1.831 6.029 ( -5.822 0.000 -10.149) 11.701 6.073 ( -1.295 0.000 3.731) 3.949 6.109 ( -1.498 0.000 0.611) 1.618 6.309 ( 9.818 0.000 4.328) 10.730 6.397 ( 5.143 0.000 -4.524) 6.850 6.770 ( 1.091 0.000 -3.606) 3.768 6.783 ( 0.550 0.000 -5.273) 5.302 6.799 ( 0.105 0.000 -2.295) 2.298 6.805 ( -0.133 0.000 -3.087) 3.090 7.883 ( -1.673 0.000 1.984) 2.596 7.903 ( -1.960 0.000 0.160) 1.966 8.068 ( 3.234 0.000 10.761) 11.237 8.161 ( 0.847 0.000 0.765) 1.142 8.190 ( 0.375 0.000 -2.012) 2.047 8.229 ( -2.190 0.000 -0.573) 2.263 8.378 ( -0.201 0.000 -5.085) 5.089 8.407 ( -0.228 0.000 -4.389) 4.395 8.563 ( 1.801 0.000 -1.656) 2.447 8.571 ( 1.704 0.000 -2.710) 3.201 9.263 ( 0.569 0.000 3.181) 3.232 9.291 ( -0.438 0.000 0.645) 0.780 10.290 ( 0.657 0.000 0.142) 0.672 10.339 ( -1.121 0.000 -4.470) 4.609 10.626 ( 3.805 0.000 0.344) 3.820 10.637 ( 4.024 0.000 -0.727) 4.089 11.171 ( -2.459 0.000 1.270) 2.767 11.219 ( -3.163 0.000 -3.584) 4.780 11.542 ( 1.378 0.000 2.265) 2.651 11.606 ( -1.027 0.000 -3.550) 3.695 11.668 ( 1.741 0.000 6.029) 6.275 11.771 ( -2.074 0.000 -3.357) 3.946 12.140 ( 1.760 0.000 2.508) 3.064 12.219 ( -1.176 0.000 -4.571) 4.720 13.009 ( -0.788 0.000 5.583) 5.639 13.075 ( -3.217 0.000 -0.742) 3.302 14.459 ( 4.917 0.000 11.427) 12.441 14.645 ( -1.281 0.000 -5.750) 5.891 15.471 ( -1.611 0.000 0.086) 1.614 15.519 ( -2.429 0.000 -4.236) 4.883 18.564 ( 0.154 0.000 0.963) 0.975 18.576 ( -0.389 0.000 0.271) 0.474 18.594 ( 0.366 0.000 -0.281) 0.461 18.605 ( -0.126 0.000 -0.839) 0.849 20.458 ( 4.879 0.000 3.022) 5.739 20.516 ( 5.929 0.000 -2.050) 6.274 20.907 ( -4.827 0.000 2.710) 5.535 21.000 ( -5.028 0.000 -5.623) 7.543 22.017 ( 3.320 0.000 1.365) 3.590 22.052 ( 3.196 0.000 -1.992) 3.766 22.405 ( -7.229 0.000 0.713) 7.264 22.434 ( -7.555 0.000 -2.156) 7.856 23.579 ( -1.108 0.000 6.007) 6.108 23.593 ( -0.572 0.000 4.116) 4.155 23.851 ( 7.994 0.000 1.465) 8.127 23.977 ( 2.173 0.000 -9.231) 9.484 ======================= Grid point 182 (63/75) ======================= q-point: (-0.50 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.135 ( -2.619 0.000 9.374) 9.733 2.135 ( 2.619 0.000 9.374) 9.733 2.384 ( -5.077 0.000 6.551) 8.288 2.384 ( 5.077 0.000 6.551) 8.288 2.396 ( -3.418 0.000 -2.111) 4.018 2.396 ( 3.418 0.000 -2.111) 4.018 2.483 ( -2.444 0.000 -4.198) 4.858 2.483 ( 2.445 0.000 -4.198) 4.858 2.761 ( -1.338 0.000 -7.956) 8.067 2.761 ( 1.338 0.000 -7.956) 8.067 3.401 ( -2.309 0.000 0.958) 2.500 3.401 ( 2.309 0.000 0.958) 2.500 3.782 ( -1.379 0.000 1.757) 2.233 3.782 ( 1.379 0.000 1.757) 2.233 4.082 ( -5.006 0.000 0.550) 5.036 4.082 ( 5.006 0.000 0.550) 5.036 4.251 ( -4.873 0.000 -1.208) 5.021 4.251 ( 4.873 0.000 -1.208) 5.021 4.464 ( -1.661 0.000 -4.691) 4.976 4.464 ( 1.661 0.000 -4.691) 4.976 4.465 ( -1.633 0.000 -4.716) 4.991 4.465 ( 1.633 0.000 -4.716) 4.991 4.926 ( -1.028 0.000 3.660) 3.802 4.926 ( 1.028 0.000 3.660) 3.802 5.138 ( -6.605 0.000 11.273) 13.065 5.138 ( 6.605 0.000 11.273) 13.065 5.912 ( -4.354 0.000 -9.823) 10.745 5.912 ( 4.354 0.000 -9.823) 10.745 5.920 ( -2.689 0.000 3.727) 4.595 5.920 ( 2.689 0.000 3.727) 4.595 6.073 ( -1.352 0.000 0.739) 1.541 6.073 ( 1.352 0.000 0.739) 1.541 6.444 ( -1.873 0.000 0.601) 1.967 6.444 ( 1.873 0.000 0.601) 1.967 6.787 ( -0.333 0.000 -4.410) 4.423 6.787 ( 0.333 0.000 -4.410) 4.423 6.802 ( -0.162 0.000 -2.747) 2.752 6.802 ( 0.162 0.000 -2.747) 2.752 7.869 ( -0.675 0.000 1.248) 1.419 7.869 ( 0.675 0.000 1.248) 1.419 8.154 ( -4.193 0.000 6.942) 8.110 8.154 ( 4.193 0.000 6.942) 8.110 8.183 ( -0.896 0.000 -0.564) 1.058 8.183 ( 0.896 0.000 -0.564) 1.058 8.390 ( -1.007 0.000 -6.571) 6.648 8.390 ( 1.007 0.000 -6.571) 6.648 8.590 ( -0.305 0.000 -2.646) 2.663 8.590 ( 0.305 0.000 -2.646) 2.663 9.278 ( -0.716 0.000 1.886) 2.017 9.278 ( 0.716 0.000 1.886) 2.017 10.312 ( -1.243 0.000 -2.081) 2.424 10.312 ( 1.243 0.000 -2.081) 2.424 10.691 ( -0.589 0.000 -0.060) 0.592 10.691 ( 0.589 0.000 -0.060) 0.592 11.150 ( -1.682 0.000 -1.445) 2.217 11.150 ( 1.682 0.000 -1.445) 2.217 11.577 ( -1.612 0.000 -0.775) 1.789 11.577 ( 1.612 0.000 -0.775) 1.789 11.717 ( -2.578 0.000 1.905) 3.205 11.717 ( 2.578 0.000 1.905) 3.205 12.184 ( -1.968 0.000 -1.683) 2.590 12.184 ( 1.968 0.000 -1.683) 2.590 13.014 ( -1.680 0.000 2.573) 3.073 13.014 ( 1.680 0.000 2.573) 3.073 14.577 ( -4.903 0.000 4.048) 6.358 14.577 ( 4.903 0.000 4.048) 6.358 15.467 ( -1.534 0.000 -2.993) 3.363 15.467 ( 1.534 0.000 -2.993) 3.363 18.569 ( -0.294 0.000 0.671) 0.732 18.569 ( 0.294 0.000 0.671) 0.732 18.601 ( -0.259 0.000 -0.614) 0.666 18.601 ( 0.259 0.000 -0.614) 0.666 20.574 ( -3.224 0.000 2.532) 4.099 20.574 ( 3.224 0.000 2.532) 4.099 20.873 ( -4.144 0.000 -3.582) 5.478 20.873 ( 4.144 0.000 -3.582) 5.478 22.104 ( -1.824 0.000 -0.698) 1.953 22.104 ( 1.824 0.000 -0.698) 1.953 22.294 ( -1.573 0.000 -0.573) 1.674 22.294 ( 1.573 0.000 -0.573) 1.674 23.582 ( -0.587 0.000 5.232) 5.265 23.582 ( 0.587 0.000 5.232) 5.265 23.976 ( -2.879 0.000 -4.078) 4.992 23.976 ( 2.879 0.000 -4.078) 4.992 ======================= Grid point 185 (64/75) ======================= q-point: ( 0.00 0.12 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.155 ( 0.000 5.541 16.521) 17.426 2.166 ( 0.000 1.190 15.398) 15.444 2.372 ( 0.000 10.134 4.772) 11.202 2.439 ( 0.000 13.096 -1.525) 13.185 2.485 ( 0.000 7.193 -1.391) 7.326 2.576 ( 0.000 9.725 -11.364) 14.957 2.786 ( 0.000 2.150 0.802) 2.295 2.867 ( 0.000 4.204 -8.505) 9.488 2.927 ( 0.000 10.649 1.715) 10.786 2.991 ( 0.000 2.466 1.271) 2.774 3.016 ( 0.000 4.581 -5.536) 7.185 3.047 ( 0.000 5.016 -2.652) 5.674 3.657 ( 0.000 -4.473 2.289) 5.025 3.662 ( 0.000 -4.205 0.762) 4.273 3.911 ( 0.000 -1.589 5.425) 5.653 4.019 ( 0.000 -2.609 -4.743) 5.413 4.203 ( 0.000 -6.241 -0.621) 6.272 4.290 ( 0.000 -2.579 -8.626) 9.003 4.506 ( 0.000 5.837 1.217) 5.962 4.509 ( 0.000 4.686 -0.191) 4.690 4.560 ( 0.000 5.356 -3.654) 6.483 4.589 ( 0.000 6.599 -6.310) 9.131 4.973 ( 0.000 -3.893 2.814) 4.804 4.997 ( 0.000 -3.467 0.170) 3.471 5.086 ( 0.000 0.540 17.269) 17.277 5.394 ( 0.000 -4.038 -4.150) 5.791 5.737 ( 0.000 -8.108 4.860) 9.453 5.817 ( 0.000 -6.391 -5.598) 8.496 5.995 ( 0.000 -6.492 4.966) 8.174 6.082 ( 0.000 -2.758 -1.346) 3.069 6.126 ( 0.000 7.733 1.871) 7.957 6.167 ( 0.000 4.525 2.226) 5.043 6.256 ( 0.000 7.013 -3.742) 7.949 6.313 ( 0.000 2.058 -8.699) 8.939 6.712 ( 0.000 -0.467 1.444) 1.518 6.783 ( 0.000 1.267 -3.617) 3.833 6.856 ( 0.000 5.362 -1.078) 5.469 6.919 ( 0.000 7.329 -5.430) 9.121 7.812 ( 0.000 -9.790 2.209) 10.036 7.836 ( 0.000 -9.456 -0.133) 9.457 8.049 ( 0.000 1.731 10.622) 10.762 8.111 ( 0.000 -3.917 -0.687) 3.976 8.122 ( 0.000 -4.331 -1.587) 4.613 8.249 ( 0.000 -0.724 -6.548) 6.588 8.405 ( 0.000 1.122 -1.014) 1.512 8.428 ( 0.000 2.084 -1.777) 2.739 8.493 ( 0.000 -4.667 -0.717) 4.722 8.507 ( 0.000 -2.600 -2.004) 3.283 9.296 ( 0.000 3.798 2.730) 4.677 9.328 ( 0.000 3.144 0.061) 3.145 10.274 ( 0.000 -1.323 -0.882) 1.590 10.300 ( 0.000 -4.871 -3.348) 5.910 10.607 ( 0.000 2.275 -0.269) 2.290 10.607 ( 0.000 2.547 -0.291) 2.563 11.184 ( 0.000 -2.159 0.615) 2.245 11.217 ( 0.000 -3.775 -2.273) 4.407 11.559 ( 0.000 3.135 1.807) 3.618 11.582 ( 0.000 -1.465 0.797) 1.668 11.706 ( 0.000 4.003 3.100) 5.063 11.809 ( 0.000 1.252 -5.461) 5.602 12.190 ( 0.000 6.481 2.359) 6.897 12.254 ( 0.000 2.193 -3.756) 4.349 13.020 ( 0.000 -0.105 6.964) 6.965 13.119 ( 0.000 0.197 -2.368) 2.376 14.401 ( 0.000 0.166 12.976) 12.977 14.636 ( 0.000 -1.676 -9.158) 9.310 15.399 ( 0.000 -9.292 2.251) 9.561 15.463 ( 0.000 -8.218 -3.929) 9.109 18.663 ( 0.000 8.317 0.945) 8.370 18.682 ( 0.000 10.933 1.658) 11.058 18.682 ( 0.000 8.578 -0.923) 8.628 18.733 ( 0.000 12.976 -3.201) 13.365 20.373 ( 0.000 -3.354 1.498) 3.673 20.403 ( 0.000 -3.068 -1.200) 3.295 20.955 ( 0.000 -1.838 2.282) 2.930 21.028 ( 0.000 -2.664 -4.325) 5.079 21.987 ( 0.000 0.320 1.463) 1.498 22.018 ( 0.000 0.121 -1.452) 1.457 22.494 ( 0.000 -0.197 0.676) 0.704 22.525 ( 0.000 -0.506 -2.328) 2.383 23.594 ( 0.000 -0.808 4.815) 4.882 23.638 ( 0.000 -1.278 -0.332) 1.320 23.677 ( 0.000 -1.053 9.615) 9.673 23.902 ( 0.000 -3.493 -10.816) 11.366 ======================= Grid point 186 (65/75) ======================= q-point: ( 0.25 0.12 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.183 ( 2.346 6.477 14.239) 15.817 2.227 ( 4.771 0.372 10.510) 11.548 2.338 ( -2.678 8.087 7.608) 11.421 2.459 ( 1.071 11.840 0.367) 11.894 2.495 ( -0.425 7.551 -0.173) 7.565 2.516 ( -3.742 3.920 -7.555) 9.298 2.629 ( -12.520 1.777 -3.989) 13.260 2.656 ( -7.986 7.212 -3.137) 11.208 2.867 ( 1.288 12.552 -3.761) 13.167 2.910 ( -0.393 12.080 -8.204) 14.608 3.264 ( 9.640 0.751 3.827) 10.399 3.317 ( 10.051 0.209 -2.403) 10.336 3.655 ( 0.564 -5.470 3.252) 6.389 3.679 ( 1.661 -5.688 0.928) 5.997 3.965 ( 4.466 -1.108 3.555) 5.815 4.073 ( 4.023 -2.068 -6.187) 7.664 4.180 ( -1.571 -4.420 0.947) 4.785 4.274 ( -2.250 -3.399 -7.392) 8.442 4.486 ( -0.217 5.395 0.988) 5.489 4.524 ( 0.079 5.461 -0.533) 5.487 4.553 ( -0.360 5.141 -4.285) 6.702 4.592 ( 0.208 7.408 -5.959) 9.510 4.954 ( -2.121 -1.650 1.534) 3.095 4.960 ( -1.715 -1.800 1.269) 2.791 5.062 ( -1.357 -1.126 17.426) 17.515 5.291 ( -8.506 -3.864 1.964) 9.547 5.749 ( 1.484 -7.621 2.052) 8.031 5.813 ( 0.217 -5.670 -5.175) 7.679 5.966 ( -1.485 -0.992 1.103) 2.099 6.017 ( -3.738 -1.196 -2.209) 4.503 6.142 ( 0.968 4.882 0.684) 5.024 6.196 ( -1.507 8.134 -4.266) 9.308 6.308 ( 6.471 0.125 2.175) 6.828 6.383 ( 3.564 0.114 -4.599) 5.820 6.725 ( 1.279 -0.903 0.947) 1.830 6.782 ( -0.309 0.465 -2.627) 2.685 6.871 ( 1.325 6.187 -2.214) 6.703 6.920 ( -0.094 7.454 -5.166) 9.070 7.788 ( -1.568 -9.511 1.893) 9.823 7.808 ( -2.076 -9.531 0.070) 9.755 8.051 ( 0.585 -2.258 6.605) 7.005 8.100 ( -0.998 -4.034 0.709) 4.216 8.166 ( 3.469 -0.879 1.064) 3.734 8.273 ( 1.221 1.521 -3.321) 3.851 8.369 ( -1.920 -0.579 -1.859) 2.735 8.411 ( -1.502 0.310 -3.542) 3.860 8.517 ( 1.606 -4.517 -1.092) 4.916 8.533 ( 1.384 -2.901 -2.430) 4.029 9.301 ( 0.451 3.666 2.277) 4.339 9.323 ( -0.361 3.205 0.418) 3.252 10.288 ( 1.071 -0.847 -1.208) 1.823 10.310 ( 0.523 -3.253 -3.332) 4.686 10.634 ( 2.378 0.981 0.166) 2.578 10.641 ( 2.507 0.647 -0.500) 2.637 11.144 ( -2.850 -2.567 0.926) 3.945 11.178 ( -3.290 -3.941 -2.420) 5.675 11.534 ( -0.707 0.562 1.472) 1.727 11.564 ( -1.625 -1.272 -1.011) 2.298 11.781 ( 5.768 8.420 3.881) 10.919 11.871 ( 3.877 6.833 -4.162) 8.890 12.167 ( -1.725 3.381 1.549) 4.099 12.221 ( -2.785 0.532 -3.447) 4.463 13.002 ( -1.114 -0.701 5.753) 5.902 13.071 ( -3.642 -0.456 -0.793) 3.755 14.461 ( 4.893 0.247 10.726) 11.792 14.633 ( -0.864 -1.092 -5.198) 5.381 15.379 ( -1.159 -8.773 1.003) 8.906 15.434 ( -2.399 -8.215 -4.041) 9.465 18.664 ( 0.125 8.356 1.040) 8.422 18.675 ( -0.322 8.952 1.102) 9.026 18.693 ( 0.585 10.657 -0.742) 10.699 18.725 ( -0.666 12.497 -2.738) 12.811 20.428 ( 5.028 -3.029 2.904) 6.549 20.484 ( 5.932 -3.200 -2.034) 7.041 20.887 ( -5.047 -2.110 2.438) 5.989 20.973 ( -5.130 -2.810 -5.283) 7.882 22.022 ( 3.449 0.488 1.284) 3.712 22.054 ( 3.337 0.266 -1.869) 3.834 22.402 ( -7.296 -0.248 0.604) 7.326 22.429 ( -7.563 -0.506 -2.021) 7.845 23.577 ( -0.793 -0.178 5.698) 5.756 23.589 ( -0.341 -0.352 3.923) 3.953 23.826 ( 7.407 -2.542 1.625) 7.998 23.939 ( 2.113 -3.684 -8.071) 9.120 ======================= Grid point 187 (66/75) ======================= q-point: (-0.50 0.12 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.248 ( -3.393 7.315 9.789) 12.682 2.248 ( 3.393 7.315 9.789) 12.682 2.365 ( -6.170 0.866 2.830) 6.843 2.365 ( 6.170 0.866 2.830) 6.843 2.485 ( -1.529 3.678 -1.452) 4.240 2.485 ( 1.529 3.678 -1.452) 4.240 2.542 ( -3.444 10.526 -3.208) 11.530 2.542 ( 3.444 10.526 -3.208) 11.530 2.898 ( -1.028 13.295 -6.311) 14.752 2.898 ( 1.028 13.295 -6.311) 14.752 3.392 ( -2.145 -0.647 0.667) 2.337 3.392 ( 2.145 -0.647 0.667) 2.337 3.693 ( -1.443 -7.179 2.727) 7.814 3.693 ( 1.443 -7.179 2.727) 7.814 4.080 ( -4.742 -0.902 0.480) 4.851 4.080 ( 4.742 -0.902 0.480) 4.851 4.198 ( -3.753 -3.614 -5.076) 7.274 4.198 ( 3.753 -3.614 -5.076) 7.274 4.506 ( -1.514 5.956 -0.289) 6.152 4.506 ( 1.514 5.956 -0.289) 6.152 4.571 ( -1.982 6.285 -5.362) 8.496 4.571 ( 1.982 6.285 -5.362) 8.496 4.930 ( -1.051 0.403 3.246) 3.436 4.930 ( 1.051 0.403 3.246) 3.436 5.106 ( -6.380 -2.934 10.439) 12.581 5.106 ( 6.380 -2.934 10.439) 12.581 5.798 ( -2.136 -7.317 -2.880) 8.148 5.798 ( 2.136 -7.317 -2.880) 8.148 5.958 ( -1.232 0.849 -1.666) 2.239 5.958 ( 1.232 0.849 -1.666) 2.239 6.164 ( -1.179 6.890 -1.538) 7.157 6.164 ( 1.179 6.890 -1.538) 7.157 6.408 ( -1.789 -1.892 -0.666) 2.688 6.408 ( 1.789 -1.892 -0.666) 2.688 6.761 ( -1.614 -0.650 -0.449) 1.797 6.761 ( 1.614 -0.650 -0.449) 1.797 6.905 ( -1.371 7.308 -4.229) 8.554 6.905 ( 1.371 7.308 -4.229) 8.554 7.773 ( -0.592 -9.595 0.992) 9.664 7.773 ( 0.592 -9.595 0.992) 9.664 8.074 ( -1.316 -4.680 2.681) 5.552 8.074 ( 1.316 -4.680 2.681) 5.552 8.247 ( -3.340 3.138 3.100) 5.533 8.247 ( 3.340 3.138 3.100) 5.533 8.372 ( -1.799 -1.820 -5.742) 6.286 8.372 ( 1.799 -1.820 -5.742) 6.286 8.543 ( -0.518 -4.174 -2.108) 4.705 8.543 ( 0.518 -4.174 -2.108) 4.705 9.313 ( -0.557 3.395 1.308) 3.681 9.313 ( 0.557 3.395 1.308) 3.681 10.309 ( -0.642 -0.939 -2.351) 2.611 10.309 ( 0.642 -0.939 -2.351) 2.611 10.676 ( -0.337 -1.064 -0.088) 1.119 10.676 ( 0.337 -1.064 -0.088) 1.119 11.114 ( -1.176 -3.282 -0.783) 3.573 11.114 ( 1.176 -3.282 -0.783) 3.573 11.536 ( -0.750 -0.707 -0.064) 1.033 11.536 ( 0.750 -0.707 -0.064) 1.033 11.894 ( -2.955 13.925 0.846) 14.260 11.894 ( 2.955 13.925 0.846) 14.260 12.158 ( -1.909 -2.605 -1.869) 3.731 12.158 ( 1.909 -2.605 -1.869) 3.731 13.003 ( -1.748 -1.196 2.647) 3.390 13.003 ( 1.748 -1.196 2.647) 3.390 14.574 ( -4.553 -0.093 3.910) 6.002 14.574 ( 4.553 -0.093 3.910) 6.002 15.382 ( -1.655 -8.255 -2.477) 8.776 15.382 ( 1.655 -8.255 -2.477) 8.776 18.668 ( -0.258 8.514 1.197) 8.602 18.668 ( 0.258 8.514 1.197) 8.602 18.708 ( -0.784 11.553 -1.782) 11.716 18.708 ( 0.784 11.553 -1.782) 11.716 20.545 ( -3.099 -2.868 2.289) 4.803 20.545 ( 3.099 -2.868 2.289) 4.803 20.846 ( -3.906 -2.811 -3.353) 5.866 20.846 ( 3.906 -2.811 -3.353) 5.866 22.112 ( -1.790 0.807 -0.676) 2.076 22.112 ( 1.790 0.807 -0.676) 2.076 22.288 ( -1.536 -0.667 -0.546) 1.762 22.288 ( 1.536 -0.667 -0.546) 1.762 23.582 ( -0.512 0.041 4.963) 4.989 23.582 ( 0.512 0.041 4.963) 4.989 23.941 ( -2.602 -3.501 -3.412) 5.538 23.941 ( 2.602 -3.501 -3.412) 5.538 ======================= Grid point 190 (67/75) ======================= q-point: ( 0.00 0.25 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 111 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.225 ( 0.000 4.648 12.782) 13.601 2.269 ( 0.000 5.723 10.942) 12.348 2.507 ( 0.000 5.284 3.253) 6.205 2.647 ( 0.000 6.835 -7.785) 10.360 2.686 ( 0.000 4.681 -0.499) 4.707 2.738 ( 0.000 1.411 -5.618) 5.792 2.796 ( 0.000 4.739 5.048) 6.924 2.904 ( 0.000 4.899 -5.749) 7.553 3.106 ( 0.000 10.308 2.761) 10.672 3.173 ( 0.000 12.374 -2.050) 12.542 3.252 ( 0.000 18.337 2.221) 18.471 3.312 ( 0.000 17.260 -3.491) 17.609 3.564 ( 0.000 -4.053 -0.577) 4.094 3.567 ( 0.000 -3.218 0.004) 3.218 3.884 ( 0.000 -1.209 4.205) 4.376 3.957 ( 0.000 -3.582 -4.307) 5.602 4.100 ( 0.000 -3.541 3.574) 5.032 4.272 ( 0.000 0.797 -10.077) 10.108 4.540 ( 0.000 -1.504 1.683) 2.257 4.591 ( 0.000 0.010 -1.743) 1.743 4.725 ( 0.000 10.572 -4.280) 11.405 4.738 ( 0.000 9.140 -6.539) 11.238 4.890 ( 0.000 -2.746 4.013) 4.862 4.915 ( 0.000 -4.112 0.735) 4.177 5.090 ( 0.000 -0.912 14.698) 14.726 5.282 ( 0.000 -7.194 0.290) 7.200 5.582 ( 0.000 -6.458 4.224) 7.717 5.719 ( 0.000 -3.847 -9.218) 9.988 5.876 ( 0.000 -5.392 1.702) 5.654 5.976 ( 0.000 -6.790 -6.930) 9.702 6.249 ( 0.000 3.650 4.455) 5.759 6.263 ( 0.000 5.826 2.343) 6.279 6.374 ( 0.000 4.419 -6.659) 7.992 6.380 ( 0.000 3.843 -8.084) 8.951 6.753 ( 0.000 4.249 5.476) 6.932 6.846 ( 0.000 5.378 -0.973) 5.466 6.965 ( 0.000 4.755 0.369) 4.769 7.045 ( 0.000 4.893 -5.161) 7.112 7.565 ( 0.000 -14.295 1.740) 14.400 7.588 ( 0.000 -14.923 -0.453) 14.929 8.028 ( 0.000 -3.640 0.193) 3.645 8.029 ( 0.000 -3.910 -0.753) 3.982 8.104 ( 0.000 2.730 5.541) 6.177 8.218 ( 0.000 -2.247 -3.719) 4.345 8.367 ( 0.000 -6.452 0.975) 6.525 8.408 ( 0.000 -2.541 -2.878) 3.839 8.473 ( 0.000 0.921 -0.228) 0.949 8.487 ( 0.000 2.459 -1.026) 2.664 9.395 ( 0.000 6.427 1.239) 6.546 9.415 ( 0.000 5.989 -0.274) 5.996 10.177 ( 0.000 -7.808 -0.523) 7.825 10.210 ( 0.000 -5.840 -3.474) 6.795 10.666 ( 0.000 3.661 0.048) 3.661 10.673 ( 0.000 4.534 -0.569) 4.570 11.119 ( 0.000 -5.919 0.249) 5.924 11.122 ( 0.000 -4.139 -0.559) 4.177 11.578 ( 0.000 0.965 1.876) 2.110 11.629 ( 0.000 3.420 -2.305) 4.124 11.788 ( 0.000 4.077 1.240) 4.261 11.837 ( 0.000 1.449 -3.342) 3.642 12.311 ( 0.000 3.433 0.353) 3.451 12.327 ( 0.000 6.607 -0.807) 6.657 13.030 ( 0.000 1.429 6.744) 6.894 13.128 ( 0.000 0.801 -2.395) 2.526 14.409 ( 0.000 0.785 10.484) 10.513 14.592 ( 0.000 -2.728 -6.723) 7.255 15.190 ( 0.000 -11.008 3.760) 11.633 15.264 ( 0.000 -11.240 -3.543) 11.785 18.870 ( 0.000 12.504 1.426) 12.585 18.898 ( 0.000 12.805 -1.065) 12.849 18.954 ( 0.000 15.405 1.666) 15.495 19.033 ( 0.000 16.022 -6.166) 17.167 20.286 ( 0.000 -5.235 1.693) 5.502 20.321 ( 0.000 -5.025 -1.557) 5.261 20.902 ( 0.000 -3.549 1.234) 3.758 20.953 ( 0.000 -4.941 -3.316) 5.950 21.995 ( 0.000 0.490 1.183) 1.280 22.020 ( 0.000 0.047 -1.157) 1.158 22.490 ( 0.000 -0.202 0.325) 0.382 22.512 ( 0.000 -0.720 -1.894) 2.026 23.575 ( 0.000 -1.069 4.590) 4.713 23.607 ( 0.000 -1.827 0.749) 1.975 23.655 ( 0.000 -1.049 7.127) 7.204 23.816 ( 0.000 -4.866 -7.373) 8.834 ======================= Grid point 191 (68/75) ======================= q-point: ( 0.25 0.25 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.253 ( 2.459 2.611 9.418) 10.078 2.295 ( 2.663 4.827 7.981) 9.700 2.437 ( -5.584 3.265 4.371) 7.807 2.527 ( -7.792 -0.760 -3.940) 8.765 2.630 ( -4.577 4.464 -1.246) 6.514 2.681 ( -2.522 6.265 -3.936) 7.817 2.770 ( -3.210 11.090 2.796) 11.879 2.869 ( -2.811 9.343 -4.603) 10.788 3.141 ( 4.397 13.125 1.420) 13.914 3.200 ( 3.385 15.722 -4.758) 16.771 3.358 ( 3.671 10.380 1.026) 11.058 3.372 ( 3.111 6.449 -1.252) 7.269 3.566 ( 1.157 -1.527 3.735) 4.198 3.590 ( 1.576 -0.727 0.942) 1.975 3.940 ( 4.392 -1.165 2.101) 5.006 4.028 ( 5.361 -2.274 -5.865) 8.265 4.102 ( -0.086 -3.024 3.355) 4.518 4.243 ( -3.014 0.127 -8.415) 8.939 4.541 ( 0.483 -1.389 1.069) 1.818 4.573 ( -0.962 -0.875 -1.914) 2.314 4.717 ( -0.049 9.912 -2.872) 10.320 4.762 ( 1.083 10.625 -6.359) 12.430 4.907 ( 1.810 -1.893 2.034) 3.316 4.919 ( 0.475 -1.638 1.624) 2.355 5.044 ( -3.476 -1.375 14.682) 15.150 5.196 ( -6.936 -5.758 2.014) 9.237 5.603 ( 1.756 -6.644 1.715) 7.083 5.696 ( -1.824 -6.158 -6.577) 9.192 5.915 ( 2.718 -2.937 -0.778) 4.077 5.960 ( -0.574 -4.158 -4.194) 5.933 6.250 ( -0.081 4.741 0.513) 4.769 6.318 ( -0.074 1.261 -1.028) 1.629 6.343 ( 2.423 5.868 -2.576) 6.852 6.425 ( 1.900 3.358 -5.665) 6.854 6.748 ( 0.059 3.123 4.898) 5.809 6.824 ( -1.912 4.224 -0.360) 4.651 6.991 ( 2.188 5.138 -0.689) 5.627 7.051 ( 0.298 5.291 -4.773) 7.132 7.541 ( -1.729 -14.793 1.326) 14.952 7.559 ( -2.219 -15.068 -0.381) 15.235 7.994 ( -0.646 -2.473 2.310) 3.445 8.031 ( -1.297 -2.919 -1.202) 3.413 8.169 ( 4.984 0.894 3.973) 6.436 8.259 ( 3.119 -2.530 -3.459) 5.301 8.344 ( -1.793 -3.475 1.503) 4.189 8.406 ( -1.601 -1.662 -3.767) 4.417 8.444 ( -0.658 -0.988 1.375) 1.816 8.488 ( -0.698 -0.743 -2.425) 2.631 9.398 ( 0.220 6.289 1.012) 6.374 9.412 ( -0.278 6.047 -0.119) 6.054 10.204 ( 2.021 -7.740 -1.169) 8.085 10.226 ( 1.155 -6.235 -3.168) 7.088 10.671 ( 0.419 2.907 0.013) 2.937 10.676 ( 0.267 3.380 -0.421) 3.417 11.075 ( -2.922 -4.665 0.505) 5.528 11.086 ( -2.932 -4.917 -0.750) 5.774 11.567 ( -0.250 2.716 0.571) 2.787 11.589 ( -1.601 3.668 -1.220) 4.184 11.916 ( 8.903 3.782 0.251) 9.677 11.946 ( 8.150 0.515 -2.582) 8.564 12.267 ( -3.805 4.973 0.917) 6.328 12.293 ( -3.408 8.900 -1.349) 9.625 12.986 ( -2.954 -0.800 5.863) 6.614 13.058 ( -5.310 -0.868 -0.912) 5.457 14.474 ( 5.160 1.328 8.739) 10.236 14.610 ( 0.793 -1.015 -3.812) 4.023 15.173 ( -0.953 -11.337 2.429) 11.634 15.234 ( -2.474 -11.409 -3.340) 12.143 18.871 ( 0.116 12.435 1.277) 12.501 18.889 ( -0.629 12.656 -0.104) 12.672 18.965 ( 0.925 15.428 0.057) 15.456 19.019 ( -1.176 15.845 -4.991) 16.654 20.350 ( 5.595 -4.577 2.527) 7.657 20.401 ( 6.153 -4.921 -2.050) 8.142 20.826 ( -5.764 -4.092 1.722) 7.276 20.893 ( -5.496 -5.300 -4.340) 8.782 22.034 ( 3.811 0.768 1.009) 4.016 22.060 ( 3.740 0.295 -1.497) 4.039 22.397 ( -7.479 -0.279 0.299) 7.490 22.417 ( -7.613 -0.720 -1.662) 7.826 23.575 ( 0.223 0.061 4.891) 4.896 23.583 ( 0.241 -0.052 3.335) 3.344 23.762 ( 5.800 -3.725 2.035) 7.187 23.848 ( 1.808 -5.364 -5.322) 7.769 ======================= Grid point 192 (69/75) ======================= q-point: (-0.50 0.25 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 109 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.319 ( -4.063 1.944 5.002) 6.731 2.319 ( 4.063 1.944 5.002) 6.731 2.393 ( -5.424 1.045 -0.973) 5.609 2.393 ( 5.424 1.045 -0.973) 5.609 2.584 ( -1.920 5.607 4.001) 7.151 2.584 ( 1.920 5.607 4.001) 7.151 2.796 ( -2.932 10.310 -3.908) 11.409 2.796 ( 2.932 10.310 -3.908) 11.409 3.227 ( -1.580 18.753 -1.846) 18.910 3.227 ( 1.580 18.753 -1.846) 18.910 3.397 ( -0.553 2.062 -0.519) 2.198 3.397 ( 0.553 2.062 -0.519) 2.198 3.600 ( -1.140 0.193 3.974) 4.139 3.600 ( 1.140 0.193 3.974) 4.139 4.049 ( -4.266 -1.702 1.218) 4.752 4.049 ( 4.266 -1.702 1.218) 4.752 4.151 ( -4.626 -1.026 -6.461) 8.013 4.151 ( 4.626 -1.026 -6.461) 8.013 4.560 ( -0.763 -1.836 -1.110) 2.277 4.560 ( 0.763 -1.836 -1.110) 2.277 4.743 ( -2.250 11.352 -2.133) 11.768 4.743 ( 2.250 11.352 -2.133) 11.768 4.939 ( -1.198 0.427 1.506) 1.971 4.939 ( 1.198 0.427 1.506) 1.971 5.038 ( -5.682 -3.748 7.640) 10.233 5.038 ( 5.682 -3.748 7.640) 10.233 5.649 ( -2.296 -7.811 -2.629) 8.555 5.649 ( 2.296 -7.811 -2.629) 8.555 5.956 ( -0.599 -0.514 -2.125) 2.267 5.956 ( 0.599 -0.514 -2.125) 2.267 6.266 ( -2.016 2.341 -2.538) 3.998 6.266 ( 2.016 2.341 -2.538) 3.998 6.425 ( -2.264 3.767 -1.733) 4.724 6.425 ( 2.264 3.767 -1.733) 4.724 6.774 ( -2.222 2.411 2.071) 3.878 6.774 ( 2.222 2.411 2.071) 3.878 7.040 ( -1.625 5.803 -3.053) 6.756 7.040 ( 1.625 5.803 -3.053) 6.756 7.522 ( -0.526 -15.471 0.307) 15.483 7.522 ( 0.526 -15.471 0.307) 15.483 8.001 ( -1.099 -2.277 1.165) 2.784 8.001 ( 1.099 -2.277 1.165) 2.784 8.277 ( -4.023 -1.339 1.101) 4.380 8.277 ( 4.023 -1.339 1.101) 4.380 8.338 ( -3.326 -0.331 -0.747) 3.425 8.338 ( 3.326 -0.331 -0.747) 3.425 8.461 ( -1.450 -3.561 -2.289) 4.475 8.461 ( 1.450 -3.561 -2.289) 4.475 9.404 ( -0.389 6.127 0.420) 6.154 9.404 ( 0.389 6.127 0.420) 6.154 10.237 ( -0.549 -7.115 -2.351) 7.514 10.237 ( 0.549 -7.115 -2.351) 7.514 10.679 ( -0.117 1.959 -0.154) 1.968 10.679 ( 0.117 1.959 -0.154) 1.968 11.039 ( -0.399 -4.267 -0.101) 4.287 11.039 ( 0.399 -4.267 -0.101) 4.287 11.571 ( -0.415 3.995 -0.468) 4.044 11.571 ( 0.415 3.995 -0.468) 4.044 12.081 ( -1.957 -4.807 -1.788) 5.490 12.081 ( 1.957 -4.807 -1.788) 5.490 12.194 ( -2.219 15.587 0.386) 15.748 12.194 ( 2.219 15.587 0.386) 15.748 12.964 ( -1.951 -3.016 2.721) 4.507 12.964 ( 1.951 -3.016 2.721) 4.507 14.583 ( -3.674 1.339 3.416) 5.192 14.583 ( 3.674 1.339 3.416) 5.192 15.180 ( -1.820 -11.747 -1.365) 11.965 15.180 ( 1.820 -11.747 -1.365) 11.965 18.877 ( -0.413 12.426 0.817) 12.460 18.877 ( 0.413 12.426 0.817) 12.460 18.990 ( -1.305 15.579 -2.523) 15.836 18.990 ( 1.305 15.579 -2.523) 15.836 20.475 ( -2.857 -3.837 1.660) 5.064 20.475 ( 2.857 -3.837 1.660) 5.064 20.763 ( -3.347 -5.673 -2.795) 7.155 20.763 ( 3.347 -5.673 -2.795) 7.155 22.134 ( -1.694 1.493 -0.620) 2.342 22.134 ( 1.694 1.493 -0.620) 2.342 22.269 ( -1.461 -1.231 -0.492) 1.973 22.269 ( 1.461 -1.231 -0.492) 1.973 23.587 ( -0.314 0.616 4.219) 4.276 23.587 ( 0.314 0.616 4.219) 4.276 23.852 ( -1.953 -5.308 -1.807) 5.937 23.852 ( 1.953 -5.308 -1.807) 5.937 ======================= Grid point 195 (70/75) ======================= q-point: ( 0.00 0.38 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.337 ( 0.000 6.583 8.955) 11.114 2.380 ( 0.000 6.039 5.699) 8.303 2.562 ( 0.000 -1.740 4.179) 4.527 2.650 ( 0.000 -6.974 -2.809) 7.518 2.669 ( 0.000 0.581 -0.154) 0.601 2.714 ( 0.000 0.914 -5.384) 5.461 2.958 ( 0.000 6.889 4.294) 8.117 3.044 ( 0.000 5.204 -3.223) 6.122 3.277 ( 0.000 5.389 1.441) 5.578 3.312 ( 0.000 0.449 -1.016) 1.110 3.539 ( 0.000 10.286 4.894) 11.391 3.585 ( 0.000 13.128 -0.228) 13.130 3.612 ( 0.000 7.001 -2.650) 7.486 3.634 ( 0.000 6.438 -4.681) 7.960 3.847 ( 0.000 -2.455 1.051) 2.670 3.895 ( 0.000 -1.971 -4.646) 5.047 4.125 ( 0.000 7.115 8.993) 11.468 4.305 ( 0.000 1.737 -5.313) 5.590 4.464 ( 0.000 -5.662 2.445) 6.168 4.509 ( 0.000 -7.341 -1.092) 7.421 4.776 ( 0.000 -2.067 -1.918) 2.820 4.798 ( 0.000 -3.012 -3.403) 4.544 4.987 ( 0.000 10.094 -0.496) 10.106 5.014 ( 0.000 9.278 -0.970) 9.329 5.043 ( 0.000 -1.597 5.456) 5.685 5.139 ( 0.000 -6.588 -0.917) 6.651 5.523 ( 0.000 0.498 4.629) 4.655 5.652 ( 0.000 -3.463 -6.205) 7.106 5.802 ( 0.000 -1.910 -2.494) 3.141 5.861 ( 0.000 -4.525 -7.470) 8.734 6.301 ( 0.000 1.645 4.527) 4.817 6.331 ( 0.000 1.048 2.445) 2.660 6.436 ( 0.000 2.844 -4.815) 5.592 6.450 ( 0.000 3.429 -7.636) 8.370 6.820 ( 0.000 0.500 4.739) 4.766 6.922 ( 0.000 -2.266 -4.756) 5.268 7.026 ( 0.000 3.812 3.563) 5.218 7.085 ( 0.000 -0.133 -2.060) 2.064 7.334 ( 0.000 -8.889 -0.065) 8.890 7.336 ( 0.000 -7.396 -0.173) 7.398 7.983 ( 0.000 -0.457 -0.206) 0.501 7.987 ( 0.000 -0.351 -0.300) 0.462 8.156 ( 0.000 1.627 1.103) 1.965 8.168 ( 0.000 -2.702 -0.022) 2.702 8.252 ( 0.000 -4.172 3.425) 5.398 8.334 ( 0.000 -4.099 -4.016) 5.738 8.513 ( 0.000 2.184 0.811) 2.329 8.528 ( 0.000 1.572 -0.581) 1.676 9.547 ( 0.000 9.171 0.415) 9.180 9.564 ( 0.000 9.296 -0.866) 9.336 10.000 ( 0.000 -10.188 0.555) 10.203 10.045 ( 0.000 -10.690 -3.481) 11.243 10.753 ( 0.000 5.270 0.934) 5.352 10.779 ( 0.000 6.185 -1.582) 6.384 10.997 ( 0.000 -6.498 1.687) 6.713 11.026 ( 0.000 -5.647 -1.459) 5.833 11.612 ( 0.000 2.357 0.696) 2.457 11.672 ( 0.000 0.730 -4.440) 4.499 11.852 ( 0.000 2.322 -0.790) 2.452 11.862 ( 0.000 1.084 -1.696) 2.013 12.378 ( 0.000 3.183 3.320) 4.600 12.417 ( 0.000 2.384 0.033) 2.384 13.078 ( 0.000 3.230 4.284) 5.365 13.144 ( 0.000 0.468 -1.560) 1.629 14.434 ( 0.000 1.822 6.629) 6.875 14.536 ( 0.000 -3.030 -2.888) 4.186 15.013 ( 0.000 -6.417 3.122) 7.136 15.064 ( 0.000 -8.527 -1.879) 8.732 19.115 ( 0.000 11.787 0.849) 11.817 19.139 ( 0.000 10.992 -1.141) 11.051 19.218 ( 0.000 10.263 0.880) 10.301 19.282 ( 0.000 8.084 -5.667) 9.872 20.194 ( 0.000 -3.459 1.053) 3.616 20.225 ( 0.000 -4.381 -1.722) 4.707 20.827 ( 0.000 -3.628 -0.037) 3.628 20.850 ( 0.000 -5.008 -2.038) 5.407 22.004 ( 0.000 0.487 0.670) 0.828 22.018 ( 0.000 -0.175 -0.650) 0.673 22.487 ( 0.000 -0.001 -0.162) 0.162 22.499 ( 0.000 -0.597 -1.315) 1.445 23.558 ( 0.000 -0.589 4.102) 4.144 23.574 ( 0.000 -1.419 2.058) 2.500 23.645 ( 0.000 0.194 3.865) 3.870 23.727 ( 0.000 -4.032 -3.406) 5.278 ======================= Grid point 196 (71/75) ======================= q-point: ( 0.25 0.38 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.321 ( -0.279 4.179 6.536) 7.763 2.387 ( 0.388 4.757 2.121) 5.223 2.466 ( -5.950 -0.923 1.819) 6.290 2.516 ( -6.355 -0.026 -2.296) 6.757 2.673 ( -1.755 1.085 1.466) 2.531 2.743 ( -0.679 0.174 -3.380) 3.452 2.884 ( -6.208 1.085 2.420) 6.751 2.920 ( -6.940 -2.046 -0.004) 7.235 3.339 ( 6.410 7.564 1.549) 10.035 3.387 ( 6.036 3.922 -2.963) 7.784 3.571 ( -0.767 10.734 0.106) 10.761 3.590 ( -0.059 12.090 -0.645) 12.107 3.644 ( 3.350 5.852 3.419) 7.560 3.708 ( 4.000 10.046 -0.171) 10.814 3.927 ( 5.164 0.144 0.815) 5.230 3.986 ( 7.761 -2.772 -2.835) 8.715 4.117 ( -0.975 6.412 5.988) 8.828 4.267 ( -3.596 1.956 -5.144) 6.574 4.456 ( -0.272 -6.529 1.503) 6.705 4.485 ( -1.464 -7.325 -1.293) 7.581 4.793 ( 1.776 -1.231 -0.539) 2.227 4.826 ( 3.188 -2.735 -3.586) 5.523 4.990 ( -4.438 -1.095 5.022) 6.791 5.022 ( 2.548 9.397 1.066) 9.795 5.038 ( 0.719 9.062 -1.696) 9.247 5.086 ( -3.715 -2.764 -1.377) 4.831 5.506 ( -1.586 -3.518 0.993) 3.985 5.576 ( -4.969 -6.122 -5.093) 9.387 5.881 ( 5.504 -0.451 -2.620) 6.113 5.899 ( 4.191 -1.155 -4.082) 5.963 6.292 ( -2.978 -0.423 -0.215) 3.015 6.306 ( -2.951 -2.291 -0.279) 3.746 6.456 ( 3.685 6.032 -1.055) 7.147 6.506 ( 3.911 5.045 -5.097) 8.168 6.808 ( -0.777 1.134 5.308) 5.483 6.903 ( -2.495 0.529 -2.699) 3.713 7.042 ( 2.279 0.809 1.726) 2.971 7.095 ( 1.234 -0.936 -2.591) 3.019 7.287 ( -3.702 -8.955 0.176) 9.691 7.295 ( -3.481 -9.409 -0.747) 10.060 7.982 ( 0.572 1.348 1.116) 1.841 8.006 ( 0.557 0.591 -1.205) 1.453 8.171 ( 1.341 -2.058 1.185) 2.727 8.192 ( 1.164 -4.229 -0.862) 4.471 8.274 ( 2.498 -1.253 3.371) 4.378 8.350 ( 1.598 -3.016 -3.495) 4.885 8.468 ( -3.789 1.923 1.353) 4.459 8.495 ( -2.978 0.632 -1.085) 3.231 9.550 ( 0.290 9.511 0.265) 9.519 9.564 ( -0.083 9.658 -0.848) 9.696 10.015 ( 1.232 -11.286 -0.121) 11.354 10.047 ( 0.096 -11.582 -3.012) 11.968 10.748 ( -0.306 4.880 0.560) 4.922 10.766 ( -0.986 5.515 -1.148) 5.719 10.970 ( -1.865 -5.813 1.124) 6.207 10.990 ( -2.612 -5.310 -1.072) 6.014 11.640 ( 2.182 4.502 0.020) 5.003 11.675 ( 0.551 4.374 -2.810) 5.228 11.910 ( 3.601 -2.853 -1.160) 4.739 11.925 ( 4.150 -2.264 -2.649) 5.420 12.398 ( 2.739 7.165 4.059) 8.678 12.452 ( 3.004 6.090 -0.903) 6.850 12.977 ( -7.666 0.174 4.463) 8.873 13.034 ( -8.571 -1.641 -0.699) 8.755 14.516 ( 6.378 2.964 5.734) 9.074 14.598 ( 4.473 -0.342 -1.936) 4.885 14.977 ( -2.734 -7.910 2.847) 8.840 15.025 ( -3.306 -9.328 -1.773) 10.054 19.114 ( -0.007 11.697 0.688) 11.718 19.131 ( -0.650 11.275 -0.582) 11.309 19.223 ( 0.494 9.496 -0.239) 9.512 19.267 ( -1.221 8.098 -4.583) 9.385 20.275 ( 6.857 -2.478 1.388) 7.422 20.312 ( 7.196 -3.708 -2.031) 8.346 20.740 ( -7.034 -4.155 0.711) 8.201 20.779 ( -6.429 -5.828 -2.915) 9.154 22.049 ( 4.253 0.721 0.505) 4.343 22.064 ( 4.230 0.025 -0.899) 4.325 22.393 ( -7.688 -0.064 -0.143) 7.689 22.404 ( -7.716 -0.594 -1.179) 7.828 23.581 ( 1.846 0.630 3.832) 4.300 23.591 ( 1.414 0.820 2.428) 2.927 23.694 ( 3.290 -2.830 2.396) 4.957 23.746 ( 1.106 -4.720 -2.217) 5.331 ======================= Grid point 197 (72/75) ======================= q-point: (-0.50 0.38 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.363 ( -3.876 2.587 1.571) 4.918 2.363 ( 3.876 2.587 1.571) 4.918 2.409 ( -2.523 0.581 -2.276) 3.447 2.409 ( 2.523 0.581 -2.276) 3.447 2.666 ( -2.830 3.053 4.645) 6.237 2.666 ( 2.830 3.053 4.645) 6.237 2.836 ( -1.296 -4.260 -1.290) 4.636 2.836 ( 1.296 -4.260 -1.290) 4.636 3.459 ( -1.826 6.142 0.270) 6.413 3.459 ( 1.826 6.142 0.270) 6.413 3.561 ( -1.284 9.657 -2.272) 10.003 3.561 ( 1.284 9.657 -2.272) 10.003 3.720 ( -2.698 10.760 4.484) 11.965 3.720 ( 2.698 10.760 4.484) 11.965 4.043 ( -4.380 0.674 4.143) 6.066 4.043 ( 4.380 0.674 4.143) 6.066 4.159 ( -5.865 2.664 -5.361) 8.381 4.159 ( 5.865 2.664 -5.361) 8.381 4.462 ( -0.708 -7.518 -0.540) 7.571 4.462 ( 0.708 -7.518 -0.540) 7.571 4.872 ( -5.237 0.009 2.740) 5.910 4.872 ( 5.237 0.009 2.740) 5.910 4.938 ( -6.370 -3.265 -2.543) 7.596 4.938 ( 6.370 -3.265 -2.543) 7.596 5.070 ( -0.894 11.596 0.180) 11.632 5.070 ( 0.894 11.596 0.180) 11.632 5.494 ( -1.613 -8.425 -3.321) 9.198 5.494 ( 1.613 -8.425 -3.321) 9.198 5.975 ( -0.516 3.394 -1.739) 3.849 5.975 ( 0.516 3.394 -1.739) 3.849 6.234 ( -0.461 -5.356 -2.338) 5.863 6.234 ( 0.461 -5.356 -2.338) 5.863 6.541 ( -2.003 7.988 -1.152) 8.315 6.541 ( 2.003 7.988 -1.152) 8.315 6.827 ( -3.126 0.750 1.974) 3.773 6.827 ( 3.126 0.750 1.974) 3.773 7.111 ( -1.987 1.401 -1.530) 2.872 7.111 ( 1.987 1.401 -1.530) 2.872 7.227 ( -0.730 -12.550 -0.410) 12.578 7.227 ( 0.730 -12.550 -0.410) 12.578 8.001 ( -0.881 2.354 0.387) 2.543 8.001 ( 0.881 2.354 0.387) 2.543 8.196 ( -0.689 -5.709 -0.340) 5.761 8.196 ( 0.689 -5.709 -0.340) 5.761 8.361 ( -4.565 1.755 2.109) 5.326 8.361 ( 4.565 1.755 2.109) 5.326 8.416 ( -3.339 -1.298 -1.890) 4.051 8.416 ( 3.339 -1.298 -1.890) 4.051 9.558 ( -0.394 9.924 -0.346) 9.938 9.558 ( 0.394 9.924 -0.346) 9.938 10.041 ( -0.839 -12.463 -1.680) 12.604 10.041 ( 0.839 -12.463 -1.680) 12.604 10.748 ( -0.431 4.701 -0.268) 4.728 10.748 ( 0.431 4.701 -0.268) 4.728 10.949 ( -0.522 -4.990 -0.047) 5.018 10.949 ( 0.522 -4.990 -0.047) 5.018 11.679 ( -0.762 6.798 -1.189) 6.943 11.679 ( 0.762 6.798 -1.189) 6.943 11.965 ( -0.771 -6.885 -2.068) 7.230 11.965 ( 0.771 -6.885 -2.068) 7.230 12.485 ( -2.504 13.927 1.109) 14.193 12.485 ( 2.504 13.927 1.109) 14.193 12.878 ( -2.225 -6.108 2.506) 6.967 12.878 ( 2.225 -6.108 2.506) 6.967 14.638 ( -2.696 4.501 2.493) 5.809 14.638 ( 2.696 4.501 2.493) 5.809 14.953 ( -1.851 -11.152 -0.082) 11.305 14.953 ( 1.851 -11.152 -0.082) 11.305 19.118 ( -0.405 11.533 0.200) 11.542 19.118 ( 0.405 11.533 0.200) 11.542 19.240 ( -1.071 8.500 -2.398) 8.896 19.240 ( 1.071 8.500 -2.398) 8.896 20.426 ( -2.679 -0.218 0.599) 2.754 20.426 ( 2.679 -0.218 0.599) 2.754 20.630 ( -2.812 -7.733 -2.051) 8.480 20.630 ( 2.812 -7.733 -2.051) 8.480 22.168 ( -1.564 1.898 -0.547) 2.520 22.168 ( 1.564 1.898 -0.547) 2.520 22.241 ( -1.417 -1.669 -0.462) 2.238 22.241 ( 1.417 -1.669 -0.462) 2.238 23.610 ( -0.242 1.892 3.114) 3.652 23.610 ( 0.242 1.892 3.114) 3.652 23.748 ( -1.247 -5.077 0.036) 5.228 23.748 ( 1.247 -5.077 0.036) 5.228 ======================= Grid point 200 (73/75) ======================= q-point: ( 0.00 -0.50 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.465 ( 0.000 -6.190 5.051) 7.989 2.465 ( 0.000 6.190 5.051) 7.989 2.510 ( 0.000 -6.920 1.432) 7.066 2.510 ( 0.000 6.920 1.432) 7.066 2.708 ( 0.000 -1.532 -1.192) 1.941 2.708 ( 0.000 1.532 -1.192) 1.941 3.046 ( 0.000 -3.129 1.244) 3.367 3.046 ( 0.000 3.129 1.244) 3.367 3.331 ( 0.000 -0.124 -1.562) 1.567 3.331 ( 0.000 0.124 -1.562) 1.567 3.656 ( 0.000 -1.805 -0.345) 1.837 3.656 ( 0.000 1.805 -0.345) 1.837 3.714 ( 0.000 -2.940 0.961) 3.094 3.714 ( 0.000 2.940 0.961) 3.094 3.863 ( 0.000 -3.718 -2.924) 4.729 3.863 ( 0.000 3.718 -2.924) 4.729 4.300 ( 0.000 -6.246 4.065) 7.452 4.300 ( 0.000 6.246 4.065) 7.452 4.377 ( 0.000 -0.555 1.645) 1.736 4.377 ( 0.000 0.555 1.645) 1.736 4.757 ( 0.000 -0.569 -2.803) 2.860 4.757 ( 0.000 0.569 -2.803) 2.860 5.024 ( 0.000 -2.268 1.690) 2.828 5.024 ( 0.000 2.268 1.690) 2.828 5.131 ( 0.000 -0.579 -4.478) 4.515 5.131 ( 0.000 0.579 -4.478) 4.515 5.578 ( 0.000 -4.071 0.416) 4.092 5.578 ( 0.000 4.071 0.416) 4.092 5.804 ( 0.000 -1.655 -6.035) 6.257 5.804 ( 0.000 1.655 -6.035) 6.257 6.323 ( 0.000 -1.060 3.495) 3.652 6.323 ( 0.000 1.060 3.495) 3.652 6.486 ( 0.000 -0.989 -4.671) 4.775 6.486 ( 0.000 0.989 -4.671) 4.775 6.813 ( 0.000 -3.292 -1.681) 3.697 6.813 ( 0.000 3.292 -1.681) 3.697 7.090 ( 0.000 -0.706 2.069) 2.186 7.090 ( 0.000 0.706 2.069) 2.186 7.264 ( 0.000 -0.718 -0.865) 1.124 7.264 ( 0.000 0.718 -0.865) 1.124 7.993 ( 0.000 -0.214 -0.216) 0.304 7.993 ( 0.000 0.214 -0.216) 0.304 8.137 ( 0.000 -0.647 0.975) 1.170 8.137 ( 0.000 0.647 0.975) 1.170 8.262 ( 0.000 -3.236 -0.298) 3.250 8.262 ( 0.000 3.236 -0.298) 3.250 8.541 ( 0.000 -0.421 0.142) 0.444 8.541 ( 0.000 0.421 0.142) 0.444 9.709 ( 0.000 -2.103 -0.375) 2.136 9.709 ( 0.000 2.103 -0.375) 2.136 9.855 ( 0.000 -3.052 -1.258) 3.301 9.855 ( 0.000 3.052 -1.258) 3.301 10.863 ( 0.000 -4.849 1.025) 4.956 10.863 ( 0.000 4.849 1.025) 4.956 10.912 ( 0.000 -4.956 -1.273) 5.117 10.912 ( 0.000 4.956 -1.273) 5.117 11.657 ( 0.000 -1.925 -2.244) 2.957 11.657 ( 0.000 1.925 -2.244) 2.957 11.874 ( 0.000 -0.039 -1.650) 1.650 11.874 ( 0.000 0.039 -1.650) 1.650 12.424 ( 0.000 -1.317 2.816) 3.109 12.424 ( 0.000 1.317 2.816) 3.109 13.132 ( 0.000 -1.848 0.759) 1.997 13.132 ( 0.000 1.848 0.759) 1.997 14.479 ( 0.000 -2.724 1.878) 3.309 14.479 ( 0.000 2.724 1.878) 3.309 14.963 ( 0.000 -1.439 0.749) 1.622 14.963 ( 0.000 1.439 0.749) 1.622 19.265 ( 0.000 -0.528 -0.848) 0.999 19.265 ( 0.000 0.528 -0.848) 0.999 19.324 ( 0.000 -2.224 -1.457) 2.659 19.324 ( 0.000 2.224 -1.457) 2.659 20.170 ( 0.000 -0.982 -0.850) 1.298 20.170 ( 0.000 0.982 -0.850) 1.298 20.790 ( 0.000 -0.539 -1.012) 1.147 20.790 ( 0.000 0.539 -1.012) 1.147 22.013 ( 0.000 -0.374 0.006) 0.374 22.013 ( 0.000 0.374 0.006) 0.374 22.490 ( 0.000 -0.303 -0.719) 0.780 22.490 ( 0.000 0.303 -0.719) 0.780 23.555 ( 0.000 -0.410 3.240) 3.266 23.555 ( 0.000 0.410 3.240) 3.266 23.667 ( 0.000 -2.137 0.349) 2.165 23.667 ( 0.000 2.137 0.349) 2.165 ======================= Grid point 202 (74/75) ======================= q-point: ( 0.25 -0.50 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.403 ( -3.273 -3.769 2.912) 5.779 2.403 ( -3.273 3.769 2.912) 5.779 2.485 ( -2.355 -3.478 -1.392) 4.425 2.485 ( -2.355 3.478 -1.392) 4.425 2.711 ( 0.072 -2.677 1.191) 2.931 2.711 ( 0.072 2.677 1.191) 2.931 2.882 ( -10.316 -0.612 1.340) 10.421 2.882 ( -10.316 0.612 1.340) 10.421 3.433 ( 7.366 -0.801 -0.829) 7.455 3.433 ( 7.366 0.801 -0.829) 7.455 3.643 ( -1.472 -1.387 -0.954) 2.236 3.643 ( -1.472 1.387 -0.954) 2.236 3.848 ( 7.727 -6.072 2.901) 10.246 3.848 ( 7.727 6.072 2.901) 10.246 3.910 ( 4.001 -2.319 -0.494) 4.650 3.910 ( 4.001 2.319 -0.494) 4.650 4.298 ( -0.408 -7.102 2.433) 7.518 4.298 ( -0.408 7.102 2.433) 7.518 4.339 ( -2.802 -2.431 0.364) 3.727 4.339 ( -2.802 2.431 0.364) 3.727 4.783 ( 2.674 -0.943 -2.143) 3.554 4.783 ( 2.674 0.943 -2.143) 3.554 4.984 ( -3.637 -2.337 0.865) 4.409 4.984 ( -3.637 2.337 0.865) 4.409 5.178 ( 4.220 -1.131 -3.960) 5.896 5.178 ( 4.220 1.131 -3.960) 5.896 5.481 ( -7.502 -2.260 -2.025) 8.092 5.481 ( -7.502 2.260 -2.025) 8.092 5.893 ( 7.508 -0.791 -3.061) 8.147 5.893 ( 7.508 0.791 -3.061) 8.147 6.273 ( -5.684 -0.098 -0.024) 5.685 6.273 ( -5.684 0.098 -0.024) 5.685 6.560 ( 6.768 -2.462 -1.431) 7.343 6.560 ( 6.768 2.462 -1.431) 7.343 6.811 ( -1.153 -3.980 -1.024) 4.268 6.811 ( -1.153 3.980 -1.024) 4.268 7.075 ( -0.342 -1.109 1.300) 1.743 7.075 ( -0.342 1.109 1.300) 1.743 7.214 ( -4.133 -0.493 -0.900) 4.259 7.214 ( -4.133 0.493 -0.900) 4.259 8.023 ( 2.442 -1.022 -0.109) 2.649 8.023 ( 2.442 1.022 -0.109) 2.649 8.126 ( -1.205 -0.520 0.390) 1.369 8.126 ( -1.205 0.520 0.390) 1.369 8.298 ( 3.261 -2.361 0.160) 4.030 8.298 ( 3.261 2.361 0.160) 4.030 8.496 ( -3.835 -0.696 0.206) 3.903 8.496 ( -3.835 0.696 0.206) 3.903 9.732 ( 1.972 -2.459 -0.596) 3.208 9.732 ( 1.972 2.459 -0.596) 3.208 9.835 ( -1.733 -3.072 -1.237) 3.738 9.835 ( -1.733 3.072 -1.237) 3.738 10.850 ( -0.781 -4.404 0.595) 4.512 10.850 ( -0.781 4.404 0.595) 4.512 10.884 ( -2.056 -4.482 -0.909) 5.014 10.884 ( -2.056 4.482 -0.909) 5.014 11.713 ( 4.579 -1.635 -2.040) 5.273 11.713 ( 4.579 1.635 -2.040) 5.273 11.879 ( -0.557 -1.078 -1.768) 2.144 11.879 ( -0.557 1.078 -1.768) 2.144 12.495 ( 6.914 -1.874 2.629) 7.631 12.495 ( 6.914 1.874 2.629) 7.631 12.998 ( -11.033 -1.816 1.124) 11.237 12.998 ( -11.033 1.816 1.124) 11.237 14.576 ( 7.768 -2.487 1.653) 8.322 14.576 ( 7.768 2.487 1.653) 8.322 14.909 ( -4.818 -1.627 0.901) 5.165 14.909 ( -4.818 1.627 0.901) 5.165 19.268 ( 0.315 -0.944 -0.887) 1.333 19.268 ( 0.315 0.944 -0.887) 1.333 19.307 ( -1.254 -1.996 -1.294) 2.689 19.307 ( -1.254 1.996 -1.294) 2.689 20.266 ( 8.148 -1.208 -0.897) 8.286 20.266 ( 8.148 1.208 -0.897) 8.286 20.702 ( -7.690 -1.148 -0.953) 7.833 20.702 ( -7.690 1.148 -0.953) 7.833 22.060 ( 4.461 -0.393 -0.178) 4.482 22.060 ( 4.461 0.393 -0.178) 4.482 22.395 ( -7.779 -0.277 -0.655) 7.811 22.395 ( -7.779 0.277 -0.655) 7.811 23.597 ( 3.243 -0.676 2.679) 4.260 23.597 ( 3.243 0.676 2.679) 4.260 23.678 ( 0.484 -1.765 0.817) 2.004 23.678 ( 0.484 1.765 0.817) 2.004 ======================= Grid point 204 (75/75) ======================= q-point: (-0.50 -0.50 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.405 ( -3.297 -1.177 -1.273) 3.725 2.405 ( -2.309 0.032 -1.273) 2.637 2.405 ( 2.309 -0.032 -1.273) 2.637 2.405 ( 3.297 1.177 -1.273) 3.725 2.734 ( -2.172 -4.573 2.571) 5.678 2.734 ( 0.810 -4.460 2.571) 5.212 2.734 ( -0.810 4.460 2.571) 5.212 2.734 ( 2.172 4.573 2.571) 5.678 3.575 ( -2.586 -4.356 -1.386) 5.252 3.575 ( -1.908 -4.268 -1.386) 4.876 3.575 ( 1.908 4.268 -1.386) 4.876 3.575 ( 2.586 4.356 -1.386) 5.252 3.957 ( -1.672 -10.187 4.124) 11.116 3.957 ( 1.663 -10.186 4.124) 11.115 3.957 ( -1.663 10.186 4.124) 11.115 3.957 ( 1.672 10.187 4.124) 11.116 4.294 ( -0.885 -9.240 -0.753) 9.313 4.294 ( 0.878 -9.240 -0.753) 9.312 4.294 ( -0.878 9.240 -0.753) 9.312 4.294 ( 0.885 9.240 -0.753) 9.313 4.877 ( -5.442 -1.867 -0.700) 5.796 4.877 ( -5.216 1.697 -0.700) 5.529 4.877 ( 5.216 -1.697 -0.700) 5.529 4.877 ( 5.442 1.867 -0.700) 5.796 5.308 ( -3.133 -10.652 -3.197) 11.555 5.308 ( -1.498 -10.563 -3.197) 11.138 5.308 ( 1.498 10.563 -3.197) 11.138 5.308 ( 3.133 10.652 -3.197) 11.555 6.093 ( -5.479 -6.867 -1.613) 8.932 6.093 ( -4.737 -6.728 -1.613) 8.384 6.093 ( 4.737 6.728 -1.613) 8.384 6.093 ( 5.479 6.867 -1.613) 8.932 6.723 ( -4.147 -9.507 -0.064) 10.373 6.723 ( 0.292 -9.280 -0.064) 9.284 6.723 ( -0.292 9.280 -0.064) 9.284 6.723 ( 4.147 9.507 -0.064) 10.373 7.116 ( -3.936 -0.668 -0.414) 4.013 7.116 ( -3.875 0.573 -0.414) 3.939 7.116 ( 3.875 -0.573 -0.414) 3.939 7.116 ( 3.936 0.668 -0.414) 4.013 8.082 ( -1.166 -5.426 0.033) 5.550 8.082 ( 0.007 -5.395 0.033) 5.395 8.082 ( -0.007 5.395 0.033) 5.395 8.082 ( 1.166 5.426 0.033) 5.550 8.393 ( -5.004 -1.362 0.315) 5.196 8.393 ( -4.688 1.043 0.315) 4.813 8.393 ( 4.688 -1.043 0.315) 4.813 8.393 ( 5.004 1.362 0.315) 5.196 9.785 ( -0.830 -13.032 -1.016) 13.098 9.785 ( 0.334 -13.026 -1.016) 13.070 9.785 ( -0.334 13.026 -1.016) 13.070 9.785 ( 0.830 13.032 -1.016) 13.098 10.848 ( -0.638 -5.364 -0.187) 5.405 10.848 ( 0.584 -5.363 -0.187) 5.398 10.848 ( -0.584 5.363 -0.187) 5.398 10.848 ( 0.638 5.364 -0.187) 5.405 11.822 ( -1.921 -7.363 -1.804) 7.821 11.822 ( -0.532 -7.305 -1.804) 7.543 11.822 ( 0.532 7.305 -1.804) 7.543 11.822 ( 1.921 7.363 -1.804) 7.821 12.721 ( -8.256 -8.895 1.890) 12.282 12.721 ( -5.264 -8.308 1.890) 10.015 12.721 ( 5.264 8.308 1.890) 10.015 12.721 ( 8.256 8.895 1.890) 12.282 14.762 ( -5.058 -7.598 1.257) 9.214 14.762 ( -2.089 -7.240 1.257) 7.640 14.762 ( 2.089 7.240 1.257) 7.640 14.762 ( 5.058 7.598 1.257) 9.214 19.281 ( -0.441 -4.069 -1.036) 4.222 19.281 ( 0.253 -4.065 -1.036) 4.202 19.281 ( -0.253 4.065 -1.036) 4.202 19.281 ( 0.441 4.069 -1.036) 4.222 20.487 ( -8.401 -4.995 -0.915) 9.817 20.487 ( -6.242 -4.128 -0.915) 7.539 20.487 ( 6.242 4.128 -0.915) 7.539 20.487 ( 8.401 4.995 -0.915) 9.817 22.205 ( -7.797 -1.041 -0.484) 7.881 22.205 ( -7.590 -0.538 -0.484) 7.625 22.205 ( 7.590 0.538 -0.484) 7.625 22.205 ( 7.797 1.041 -0.484) 7.881 23.663 ( -1.131 -3.492 1.712) 4.050 23.663 ( 0.028 -3.446 1.712) 3.847 23.663 ( -0.028 3.446 1.712) 3.847 23.663 ( 1.131 3.492 1.712) 4.050 =================== 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 3/24192 10.0 1262.987 3169.185 2269.587 0.000 0.000 -0.000 3/24192 20.0 436.019 504.494 466.541 0.000 0.000 -0.000 3/24192 30.0 151.235 179.329 159.101 0.000 0.000 -0.000 3/24192 40.0 74.254 90.327 76.406 0.000 0.000 0.000 3/24192 50.0 44.348 54.754 44.738 0.000 0.000 0.000 3/24192 60.0 29.861 37.280 29.768 0.000 0.000 0.000 3/24192 70.0 21.820 27.496 21.618 0.000 0.000 0.000 3/24192 80.0 16.905 21.475 16.702 0.000 0.000 0.000 3/24192 90.0 13.676 17.495 13.498 0.000 0.000 0.000 3/24192 100.0 11.431 14.714 11.281 0.000 0.000 0.000 3/24192 110.0 9.797 12.682 9.673 0.000 0.000 0.000 3/24192 120.0 8.566 11.144 8.461 0.000 0.000 0.000 3/24192 130.0 7.609 9.945 7.520 0.000 0.000 0.000 3/24192 140.0 6.846 8.987 6.771 0.000 0.000 0.000 3/24192 150.0 6.226 8.206 6.160 0.000 0.000 0.000 3/24192 160.0 5.713 7.558 5.654 0.000 0.000 0.000 3/24192 170.0 5.281 7.012 5.229 0.000 0.000 0.000 3/24192 180.0 4.914 6.545 4.866 0.000 0.000 0.000 3/24192 190.0 4.597 6.143 4.552 0.000 0.000 0.000 3/24192 200.0 4.321 5.791 4.279 0.000 0.000 0.000 3/24192 210.0 4.079 5.481 4.038 0.000 0.000 0.000 3/24192 220.0 3.864 5.206 3.825 0.000 0.000 0.000 3/24192 230.0 3.672 4.960 3.635 0.000 0.000 0.000 3/24192 240.0 3.500 4.738 3.464 0.000 0.000 0.000 3/24192 250.0 3.345 4.538 3.309 0.000 0.000 0.000 3/24192 260.0 3.204 4.355 3.168 0.000 0.000 0.000 3/24192 270.0 3.075 4.187 3.039 0.000 0.000 0.000 3/24192 280.0 2.957 4.033 2.922 0.000 0.000 0.000 3/24192 290.0 2.848 3.891 2.813 0.000 0.000 0.000 3/24192 300.0 2.747 3.760 2.713 0.000 0.000 0.000 3/24192 310.0 2.654 3.637 2.619 0.000 0.000 0.000 3/24192 320.0 2.568 3.523 2.533 0.000 0.000 0.000 3/24192 330.0 2.487 3.416 2.452 0.000 0.000 0.000 3/24192 340.0 2.411 3.316 2.377 0.000 0.000 0.000 3/24192 350.0 2.340 3.222 2.306 0.000 0.000 0.000 3/24192 360.0 2.274 3.133 2.239 0.000 0.000 0.000 3/24192 370.0 2.211 3.049 2.177 0.000 0.000 0.000 3/24192 380.0 2.151 2.970 2.117 0.000 0.000 0.000 3/24192 390.0 2.095 2.895 2.061 0.000 0.000 0.000 3/24192 400.0 2.042 2.824 2.009 0.000 0.000 0.000 3/24192 410.0 1.992 2.756 1.958 0.000 0.000 0.000 3/24192 420.0 1.944 2.692 1.911 0.000 0.000 0.000 3/24192 430.0 1.899 2.631 1.865 0.000 0.000 0.000 3/24192 440.0 1.855 2.572 1.822 0.000 0.000 0.000 3/24192 450.0 1.814 2.516 1.781 0.000 0.000 0.000 3/24192 460.0 1.775 2.463 1.742 0.000 0.000 0.000 3/24192 470.0 1.737 2.411 1.704 0.000 0.000 0.000 3/24192 480.0 1.701 2.362 1.668 0.000 0.000 0.000 3/24192 490.0 1.666 2.315 1.634 0.000 0.000 0.000 3/24192 500.0 1.633 2.270 1.601 0.000 0.000 0.000 3/24192 510.0 1.601 2.226 1.569 0.000 0.000 0.000 3/24192 520.0 1.570 2.185 1.539 0.000 0.000 0.000 3/24192 530.0 1.541 2.144 1.509 0.000 0.000 0.000 3/24192 540.0 1.512 2.105 1.481 0.000 0.000 0.000 3/24192 550.0 1.485 2.068 1.454 0.000 0.000 0.000 3/24192 560.0 1.458 2.032 1.428 0.000 0.000 0.000 3/24192 570.0 1.433 1.997 1.403 0.000 0.000 0.000 3/24192 580.0 1.408 1.963 1.378 0.000 0.000 0.000 3/24192 590.0 1.385 1.931 1.355 0.000 0.000 0.000 3/24192 600.0 1.362 1.899 1.332 0.000 0.000 0.000 3/24192 610.0 1.340 1.869 1.310 0.000 0.000 0.000 3/24192 620.0 1.318 1.839 1.289 0.000 0.000 0.000 3/24192 630.0 1.297 1.811 1.269 0.000 0.000 0.000 3/24192 640.0 1.277 1.783 1.249 0.000 0.000 0.000 3/24192 650.0 1.258 1.756 1.230 0.000 0.000 0.000 3/24192 660.0 1.239 1.730 1.211 0.000 0.000 0.000 3/24192 670.0 1.221 1.705 1.193 0.000 0.000 0.000 3/24192 680.0 1.203 1.680 1.175 0.000 0.000 0.000 3/24192 690.0 1.185 1.656 1.158 0.000 0.000 0.000 3/24192 700.0 1.169 1.633 1.142 0.000 0.000 0.000 3/24192 710.0 1.152 1.610 1.126 0.000 0.000 0.000 3/24192 720.0 1.136 1.588 1.110 0.000 0.000 0.000 3/24192 730.0 1.121 1.567 1.095 0.000 0.000 0.000 3/24192 740.0 1.106 1.546 1.080 0.000 0.000 0.000 3/24192 750.0 1.091 1.526 1.065 0.000 0.000 0.000 3/24192 760.0 1.077 1.506 1.051 0.000 0.000 0.000 3/24192 770.0 1.063 1.487 1.038 0.000 0.000 0.000 3/24192 780.0 1.050 1.468 1.024 0.000 0.000 0.000 3/24192 790.0 1.036 1.450 1.012 0.000 0.000 0.000 3/24192 800.0 1.024 1.432 0.999 0.000 0.000 0.000 3/24192 810.0 1.011 1.415 0.987 0.000 0.000 0.000 3/24192 820.0 0.999 1.398 0.975 0.000 0.000 0.000 3/24192 830.0 0.987 1.381 0.963 0.000 0.000 0.000 3/24192 840.0 0.975 1.365 0.951 0.000 0.000 0.000 3/24192 850.0 0.964 1.349 0.940 0.000 0.000 0.000 3/24192 860.0 0.953 1.334 0.929 0.000 0.000 0.000 3/24192 870.0 0.942 1.319 0.919 0.000 0.000 0.000 3/24192 880.0 0.931 1.304 0.908 0.000 0.000 0.000 3/24192 890.0 0.921 1.289 0.898 0.000 0.000 0.000 3/24192 900.0 0.911 1.275 0.888 0.000 0.000 0.000 3/24192 910.0 0.901 1.261 0.878 0.000 0.000 0.000 3/24192 920.0 0.891 1.248 0.869 0.000 0.000 0.000 3/24192 930.0 0.882 1.235 0.859 0.000 0.000 0.000 3/24192 940.0 0.872 1.222 0.850 0.000 0.000 0.000 3/24192 950.0 0.863 1.209 0.841 0.000 0.000 0.000 3/24192 960.0 0.854 1.197 0.833 0.000 0.000 0.000 3/24192 970.0 0.845 1.184 0.824 0.000 0.000 0.000 3/24192 980.0 0.837 1.173 0.816 0.000 0.000 0.000 3/24192 990.0 0.828 1.161 0.807 0.000 0.000 0.000 3/24192 1000.0 0.820 1.149 0.799 0.000 0.000 0.000 3/24192 Thermal conductivity related properties were written into "kappa-m489.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 02:42:19]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|