----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 22:13:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P31c (159) Number of symmetry operations in supercell: 12 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.571175240224518 0.000000000000000 0.000000000000000 b -5.785587620112259 10.020931709675937 0.000000000000000 c 0.000000000000000 0.000000000000000 7.430378790000000 Atomic positions (fractional): *1 Ba 0.72871423414713 0.85273150162259 0.32612083793276 137.327 2 Ba 0.12401726747546 0.27128576585287 0.32612083793276 137.327 3 Ba 0.14726849837741 0.87598273252454 0.32612083793276 137.327 4 Ba 0.27128576585287 0.12401726747546 0.82612083793276 137.327 5 Ba 0.87598273252454 0.14726849837741 0.82612083793276 137.327 6 Ba 0.85273150162259 0.72871423414713 0.82612083793276 137.327 *7 Ba 0.89699954278701 0.44146253279641 0.47165887679599 137.327 8 Ba 0.54446299000940 0.10300045721299 0.47165887679599 137.327 9 Ba 0.55853746720359 0.45553700999060 0.47165887679599 137.327 10 Ba 0.10300045721299 0.54446299000940 0.97165887679599 137.327 11 Ba 0.45553700999060 0.55853746720359 0.97165887679599 137.327 12 Ba 0.44146253279641 0.89699954278701 0.97165887679599 137.327 *13 Ba 0.33333333333333 0.66666666666667 0.49286315105929 137.327 14 Ba 0.66666666666667 0.33333333333333 0.99286315105929 137.327 *15 Cu 0.81850861219891 0.16078707591031 0.23719165003717 63.546 16 Cu 0.34227846371141 0.18149138780109 0.23719165003717 63.546 17 Cu 0.83921292408969 0.65772153628859 0.23719165003717 63.546 18 Cu 0.18149138780109 0.34227846371141 0.73719165003718 63.546 19 Cu 0.65772153628859 0.83921292408969 0.73719165003718 63.546 20 Cu 0.16078707591031 0.81850861219891 0.73719165003718 63.546 *21 H 0.66973758489926 0.07498170467389 0.15383852805426 1.008 22 H 0.40524411977463 0.33026241510074 0.15383852805426 1.008 23 H 0.92501829532611 0.59475588022537 0.15383852805426 1.008 24 H 0.33026241510074 0.40524411977463 0.65383852805426 1.008 25 H 0.59475588022537 0.92501829532611 0.65383852805426 1.008 26 H 0.07498170467389 0.66973758489926 0.65383852805426 1.008 *27 H 0.82358396804622 0.16939834227561 0.45609759385008 1.008 28 H 0.34581437422939 0.17641603195378 0.45609759385008 1.008 29 H 0.83060165772439 0.65418562577061 0.45609759385008 1.008 30 H 0.17641603195378 0.34581437422939 0.95609759385008 1.008 31 H 0.65418562577061 0.83060165772439 0.95609759385008 1.008 32 H 0.16939834227561 0.82358396804622 0.95609759385008 1.008 *33 H 0.90266481537612 0.30851483110666 0.14790806953608 1.008 34 H 0.40585001573054 0.09733518462388 0.14790806953608 1.008 35 H 0.69148516889334 0.59414998426946 0.14790806953608 1.008 36 H 0.09733518462388 0.40585001573054 0.64790806953608 1.008 37 H 0.59414998426946 0.69148516889334 0.64790806953608 1.008 38 H 0.30851483110666 0.90266481537612 0.64790806953608 1.008 *39 H 0.90145567267923 0.08677733269284 0.17052130432655 1.008 40 H 0.18532166001361 0.09854432732077 0.17052130432655 1.008 41 H 0.91322266730716 0.81467833998639 0.17052130432655 1.008 42 H 0.09854432732077 0.18532166001361 0.67052130432655 1.008 43 H 0.81467833998639 0.91322266730716 0.67052130432655 1.008 44 H 0.08677733269284 0.90145567267923 0.67052130432655 1.008 *45 H 0.50295067195901 0.62759317959963 0.31108940965903 1.008 46 H 0.12464250764062 0.49704932804099 0.31108940965903 1.008 47 H 0.37240682040037 0.87535749235938 0.31108940965903 1.008 48 H 0.49704932804099 0.12464250764062 0.81108940965903 1.008 49 H 0.87535749235938 0.37240682040037 0.81108940965903 1.008 50 H 0.62759317959963 0.50295067195901 0.81108940965903 1.008 *51 H 0.33333333333333 0.66666666666667 0.82723693006899 1.008 52 H 0.66666666666667 0.33333333333333 0.32723693006899 1.008 *53 H 0.33333333333333 0.66666666666667 0.13500534829598 1.008 54 H 0.66666666666667 0.33333333333333 0.63500534829598 1.008 -------------------------------- unit cell --------------------------------- Lattice vectors: a 11.571175240224518 0.000000000000000 0.000000000000000 b -5.785587620112259 10.020931709675937 0.000000000000000 c 0.000000000000000 0.000000000000000 7.430378790000000 Atomic positions (fractional): *1 Ba 0.72871423414713 0.85273150162259 0.32612083793276 137.327 > 1 2 Ba 0.12401726747546 0.27128576585287 0.32612083793276 137.327 > 2 3 Ba 0.14726849837741 0.87598273252454 0.32612083793276 137.327 > 3 4 Ba 0.27128576585287 0.12401726747546 0.82612083793276 137.327 > 4 5 Ba 0.87598273252454 0.14726849837741 0.82612083793276 137.327 > 5 6 Ba 0.85273150162259 0.72871423414713 0.82612083793276 137.327 > 6 *7 Ba 0.89699954278701 0.44146253279641 0.47165887679599 137.327 > 7 8 Ba 0.54446299000940 0.10300045721299 0.47165887679599 137.327 > 8 9 Ba 0.55853746720359 0.45553700999060 0.47165887679599 137.327 > 9 10 Ba 0.10300045721299 0.54446299000940 0.97165887679599 137.327 > 10 11 Ba 0.45553700999060 0.55853746720359 0.97165887679599 137.327 > 11 12 Ba 0.44146253279641 0.89699954278701 0.97165887679599 137.327 > 12 *13 Ba 0.33333333333333 0.66666666666667 0.49286315105929 137.327 > 13 14 Ba 0.66666666666667 0.33333333333333 0.99286315105929 137.327 > 14 *15 Cu 0.81850861219891 0.16078707591031 0.23719165003717 63.546 > 15 16 Cu 0.34227846371141 0.18149138780109 0.23719165003717 63.546 > 16 17 Cu 0.83921292408969 0.65772153628859 0.23719165003717 63.546 > 17 18 Cu 0.18149138780109 0.34227846371141 0.73719165003718 63.546 > 18 19 Cu 0.65772153628859 0.83921292408969 0.73719165003718 63.546 > 19 20 Cu 0.16078707591031 0.81850861219891 0.73719165003718 63.546 > 20 *21 H 0.66973758489926 0.07498170467389 0.15383852805426 1.008 > 21 22 H 0.40524411977463 0.33026241510074 0.15383852805426 1.008 > 22 23 H 0.92501829532611 0.59475588022537 0.15383852805426 1.008 > 23 24 H 0.33026241510074 0.40524411977463 0.65383852805426 1.008 > 24 25 H 0.59475588022537 0.92501829532611 0.65383852805426 1.008 > 25 26 H 0.07498170467389 0.66973758489926 0.65383852805426 1.008 > 26 *27 H 0.82358396804622 0.16939834227561 0.45609759385008 1.008 > 27 28 H 0.34581437422939 0.17641603195378 0.45609759385008 1.008 > 28 29 H 0.83060165772439 0.65418562577061 0.45609759385008 1.008 > 29 30 H 0.17641603195378 0.34581437422939 0.95609759385008 1.008 > 30 31 H 0.65418562577061 0.83060165772439 0.95609759385008 1.008 > 31 32 H 0.16939834227561 0.82358396804622 0.95609759385008 1.008 > 32 *33 H 0.90266481537612 0.30851483110666 0.14790806953608 1.008 > 33 34 H 0.40585001573054 0.09733518462388 0.14790806953608 1.008 > 34 35 H 0.69148516889334 0.59414998426946 0.14790806953608 1.008 > 35 36 H 0.09733518462388 0.40585001573054 0.64790806953608 1.008 > 36 37 H 0.59414998426946 0.69148516889334 0.64790806953608 1.008 > 37 38 H 0.30851483110666 0.90266481537612 0.64790806953608 1.008 > 38 *39 H 0.90145567267923 0.08677733269284 0.17052130432655 1.008 > 39 40 H 0.18532166001361 0.09854432732077 0.17052130432655 1.008 > 40 41 H 0.91322266730716 0.81467833998639 0.17052130432655 1.008 > 41 42 H 0.09854432732077 0.18532166001361 0.67052130432655 1.008 > 42 43 H 0.81467833998639 0.91322266730716 0.67052130432655 1.008 > 43 44 H 0.08677733269284 0.90145567267923 0.67052130432655 1.008 > 44 *45 H 0.50295067195901 0.62759317959963 0.31108940965903 1.008 > 45 46 H 0.12464250764062 0.49704932804099 0.31108940965903 1.008 > 46 47 H 0.37240682040037 0.87535749235938 0.31108940965903 1.008 > 47 48 H 0.49704932804099 0.12464250764062 0.81108940965903 1.008 > 48 49 H 0.87535749235938 0.37240682040037 0.81108940965903 1.008 > 49 50 H 0.62759317959963 0.50295067195901 0.81108940965903 1.008 > 50 *51 H 0.33333333333333 0.66666666666667 0.82723693006899 1.008 > 51 52 H 0.66666666666667 0.33333333333333 0.32723693006899 1.008 > 52 *53 H 0.33333333333333 0.66666666666667 0.13500534829598 1.008 > 53 54 H 0.66666666666667 0.33333333333333 0.63500534829598 1.008 > 54 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.571175240224518 0.000000000000000 0.000000000000000 b -5.785587620112259 10.020931709675937 0.000000000000000 c 0.000000000000000 0.000000000000000 14.860757580000000 Atomic positions (fractional): *1 Ba 0.72871423414713 0.85273150162259 0.16306041896638 137.327 > 1 2 Ba 0.72871423414713 0.85273150162259 0.66306041896638 137.327 > 1 3 Ba 0.12401726747546 0.27128576585287 0.16306041896638 137.327 > 2 4 Ba 0.12401726747546 0.27128576585287 0.66306041896638 137.327 > 2 5 Ba 0.14726849837741 0.87598273252454 0.16306041896638 137.327 > 3 6 Ba 0.14726849837741 0.87598273252454 0.66306041896638 137.327 > 3 7 Ba 0.27128576585287 0.12401726747546 0.41306041896638 137.327 > 4 8 Ba 0.27128576585287 0.12401726747546 0.91306041896638 137.327 > 4 9 Ba 0.87598273252454 0.14726849837741 0.41306041896638 137.327 > 5 10 Ba 0.87598273252454 0.14726849837741 0.91306041896638 137.327 > 5 11 Ba 0.85273150162259 0.72871423414713 0.41306041896638 137.327 > 6 12 Ba 0.85273150162259 0.72871423414713 0.91306041896638 137.327 > 6 *13 Ba 0.89699954278701 0.44146253279641 0.23582943839799 137.327 > 7 14 Ba 0.89699954278701 0.44146253279641 0.73582943839799 137.327 > 7 15 Ba 0.54446299000940 0.10300045721299 0.23582943839799 137.327 > 8 16 Ba 0.54446299000940 0.10300045721299 0.73582943839799 137.327 > 8 17 Ba 0.55853746720359 0.45553700999060 0.23582943839799 137.327 > 9 18 Ba 0.55853746720359 0.45553700999060 0.73582943839799 137.327 > 9 19 Ba 0.10300045721299 0.54446299000940 0.48582943839799 137.327 > 10 20 Ba 0.10300045721299 0.54446299000940 0.98582943839799 137.327 > 10 21 Ba 0.45553700999060 0.55853746720359 0.48582943839799 137.327 > 11 22 Ba 0.45553700999060 0.55853746720359 0.98582943839799 137.327 > 11 23 Ba 0.44146253279641 0.89699954278701 0.48582943839799 137.327 > 12 24 Ba 0.44146253279641 0.89699954278701 0.98582943839799 137.327 > 12 *25 Ba 0.33333333333333 0.66666666666667 0.24643157552965 137.327 > 13 26 Ba 0.33333333333333 0.66666666666667 0.74643157552965 137.327 > 13 27 Ba 0.66666666666667 0.33333333333333 0.49643157552965 137.327 > 14 28 Ba 0.66666666666667 0.33333333333333 0.99643157552965 137.327 > 14 *29 Cu 0.81850861219891 0.16078707591031 0.11859582501859 63.546 > 15 30 Cu 0.81850861219891 0.16078707591031 0.61859582501859 63.546 > 15 31 Cu 0.34227846371141 0.18149138780109 0.11859582501859 63.546 > 16 32 Cu 0.34227846371141 0.18149138780109 0.61859582501859 63.546 > 16 33 Cu 0.83921292408969 0.65772153628859 0.11859582501859 63.546 > 17 34 Cu 0.83921292408969 0.65772153628859 0.61859582501859 63.546 > 17 35 Cu 0.18149138780109 0.34227846371141 0.36859582501859 63.546 > 18 36 Cu 0.18149138780109 0.34227846371141 0.86859582501859 63.546 > 18 37 Cu 0.65772153628859 0.83921292408969 0.36859582501859 63.546 > 19 38 Cu 0.65772153628859 0.83921292408969 0.86859582501859 63.546 > 19 39 Cu 0.16078707591031 0.81850861219891 0.36859582501859 63.546 > 20 40 Cu 0.16078707591031 0.81850861219891 0.86859582501859 63.546 > 20 *41 H 0.66973758489926 0.07498170467389 0.07691926402713 1.008 > 21 42 H 0.66973758489926 0.07498170467389 0.57691926402713 1.008 > 21 43 H 0.40524411977463 0.33026241510074 0.07691926402713 1.008 > 22 44 H 0.40524411977463 0.33026241510074 0.57691926402713 1.008 > 22 45 H 0.92501829532611 0.59475588022537 0.07691926402713 1.008 > 23 46 H 0.92501829532611 0.59475588022537 0.57691926402713 1.008 > 23 47 H 0.33026241510074 0.40524411977463 0.32691926402713 1.008 > 24 48 H 0.33026241510074 0.40524411977463 0.82691926402713 1.008 > 24 49 H 0.59475588022537 0.92501829532611 0.32691926402713 1.008 > 25 50 H 0.59475588022537 0.92501829532611 0.82691926402713 1.008 > 25 51 H 0.07498170467389 0.66973758489926 0.32691926402713 1.008 > 26 52 H 0.07498170467389 0.66973758489926 0.82691926402713 1.008 > 26 *53 H 0.82358396804622 0.16939834227561 0.22804879692504 1.008 > 27 54 H 0.82358396804622 0.16939834227561 0.72804879692504 1.008 > 27 55 H 0.34581437422939 0.17641603195378 0.22804879692504 1.008 > 28 56 H 0.34581437422939 0.17641603195378 0.72804879692504 1.008 > 28 57 H 0.83060165772439 0.65418562577061 0.22804879692504 1.008 > 29 58 H 0.83060165772439 0.65418562577061 0.72804879692504 1.008 > 29 59 H 0.17641603195378 0.34581437422939 0.47804879692504 1.008 > 30 60 H 0.17641603195378 0.34581437422939 0.97804879692504 1.008 > 30 61 H 0.65418562577061 0.83060165772439 0.47804879692504 1.008 > 31 62 H 0.65418562577061 0.83060165772439 0.97804879692504 1.008 > 31 63 H 0.16939834227561 0.82358396804622 0.47804879692504 1.008 > 32 64 H 0.16939834227561 0.82358396804622 0.97804879692504 1.008 > 32 *65 H 0.90266481537612 0.30851483110666 0.07395403476804 1.008 > 33 66 H 0.90266481537612 0.30851483110666 0.57395403476804 1.008 > 33 67 H 0.40585001573054 0.09733518462388 0.07395403476804 1.008 > 34 68 H 0.40585001573054 0.09733518462388 0.57395403476804 1.008 > 34 69 H 0.69148516889334 0.59414998426946 0.07395403476804 1.008 > 35 70 H 0.69148516889334 0.59414998426946 0.57395403476804 1.008 > 35 71 H 0.09733518462388 0.40585001573054 0.32395403476804 1.008 > 36 72 H 0.09733518462388 0.40585001573054 0.82395403476804 1.008 > 36 73 H 0.59414998426946 0.69148516889334 0.32395403476804 1.008 > 37 74 H 0.59414998426946 0.69148516889334 0.82395403476804 1.008 > 37 75 H 0.30851483110666 0.90266481537612 0.32395403476804 1.008 > 38 76 H 0.30851483110666 0.90266481537612 0.82395403476804 1.008 > 38 *77 H 0.90145567267923 0.08677733269284 0.08526065216327 1.008 > 39 78 H 0.90145567267923 0.08677733269284 0.58526065216327 1.008 > 39 79 H 0.18532166001361 0.09854432732077 0.08526065216327 1.008 > 40 80 H 0.18532166001361 0.09854432732077 0.58526065216327 1.008 > 40 81 H 0.91322266730716 0.81467833998639 0.08526065216327 1.008 > 41 82 H 0.91322266730716 0.81467833998639 0.58526065216327 1.008 > 41 83 H 0.09854432732077 0.18532166001361 0.33526065216327 1.008 > 42 84 H 0.09854432732077 0.18532166001361 0.83526065216327 1.008 > 42 85 H 0.81467833998639 0.91322266730716 0.33526065216327 1.008 > 43 86 H 0.81467833998639 0.91322266730716 0.83526065216327 1.008 > 43 87 H 0.08677733269284 0.90145567267923 0.33526065216327 1.008 > 44 88 H 0.08677733269284 0.90145567267923 0.83526065216327 1.008 > 44 *89 H 0.50295067195901 0.62759317959963 0.15554470482951 1.008 > 45 90 H 0.50295067195901 0.62759317959963 0.65554470482951 1.008 > 45 91 H 0.12464250764062 0.49704932804099 0.15554470482951 1.008 > 46 92 H 0.12464250764062 0.49704932804099 0.65554470482951 1.008 > 46 93 H 0.37240682040037 0.87535749235938 0.15554470482951 1.008 > 47 94 H 0.37240682040037 0.87535749235938 0.65554470482951 1.008 > 47 95 H 0.49704932804099 0.12464250764062 0.40554470482951 1.008 > 48 96 H 0.49704932804099 0.12464250764062 0.90554470482951 1.008 > 48 97 H 0.87535749235938 0.37240682040037 0.40554470482951 1.008 > 49 98 H 0.87535749235938 0.37240682040037 0.90554470482951 1.008 > 49 99 H 0.62759317959963 0.50295067195901 0.40554470482951 1.008 > 50 100 H 0.62759317959963 0.50295067195901 0.90554470482951 1.008 > 50 *101 H 0.33333333333333 0.66666666666667 0.41361846503450 1.008 > 51 102 H 0.33333333333333 0.66666666666667 0.91361846503449 1.008 > 51 103 H 0.66666666666667 0.33333333333333 0.16361846503450 1.008 > 52 104 H 0.66666666666667 0.33333333333333 0.66361846503449 1.008 > 52 *105 H 0.33333333333333 0.66666666666667 0.06750267414799 1.008 > 53 106 H 0.33333333333333 0.66666666666667 0.56750267414799 1.008 > 53 107 H 0.66666666666667 0.33333333333333 0.31750267414799 1.008 > 54 108 H 0.66666666666667 0.33333333333333 0.81750267414799 1.008 > 54 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.4449625 -0.0000000 0.0000000 0.0000000 5.4449625 0.0000000 0.0000000 0.0000000 5.4855395 -------------------------- Born effective charges -------------------------- 1 Ba 1.8892177 -0.2791509 -0.1742467 -0.2662690 2.5209501 -0.0016205 -0.1093164 0.0719331 2.3334401 2 Ba 2.5991908 -0.1436342 0.0857199 -0.1307522 1.8109770 0.1517123 0.1169541 0.0587042 2.3334401 3 Ba 2.1268433 0.4034622 0.0885268 0.4163442 2.2833245 -0.1500918 -0.0076377 -0.1306374 2.3334401 4 Ba 2.1268433 -0.4034622 0.0885268 -0.4163442 2.2833245 0.1500918 -0.0076377 0.1306374 2.3334401 5 Ba 1.8892177 0.2791509 -0.1742467 0.2662690 2.5209501 0.0016205 -0.1093164 -0.0719331 2.3334401 6 Ba 2.5991908 0.1436342 0.0857199 0.1307522 1.8109770 -0.1517123 0.1169541 -0.0587042 2.3334401 7 Ba 2.4417974 0.0163588 0.0643684 0.0238752 2.0571695 0.0033858 0.1222619 0.0274212 2.1679024 8 Ba 2.1359047 0.1527321 -0.0292520 0.1602485 2.3630623 -0.0574376 -0.0373835 -0.1195925 2.1679024 9 Ba 2.1707483 -0.1803655 -0.0351164 -0.1728491 2.3282186 0.0540518 -0.0848784 0.0921714 2.1679024 10 Ba 2.1707483 0.1803655 -0.0351164 0.1728491 2.3282186 -0.0540518 -0.0848784 -0.0921714 2.1679024 11 Ba 2.4417974 -0.0163588 0.0643684 -0.0238752 2.0571695 -0.0033858 0.1222619 -0.0274212 2.1679024 12 Ba 2.1359047 -0.1527321 -0.0292520 -0.1602485 2.3630623 0.0574376 -0.0373835 0.1195925 2.1679024 13 Ba 2.2520175 0.0828981 -0.0000000 -0.0828981 2.2520175 -0.0000000 -0.0000000 0.0000000 2.7249762 14 Ba 2.2520175 -0.0828981 -0.0000000 0.0828981 2.2520175 -0.0000000 -0.0000000 0.0000000 2.7249762 15 Cu -0.1938019 0.0316374 -0.0219027 0.0266791 -0.2386708 0.0945841 0.0032548 0.0201025 -0.1601739 16 Cu -0.2527054 0.0073288 0.0928636 0.0023706 -0.1797674 -0.0283238 0.0157819 -0.0128699 -0.1601739 17 Cu -0.2022018 -0.0315288 -0.0709609 -0.0364871 -0.2302709 -0.0662603 -0.0190366 -0.0072325 -0.1601739 18 Cu -0.2022018 0.0315288 -0.0709609 0.0364871 -0.2302709 0.0662603 -0.0190366 0.0072325 -0.1601739 19 Cu -0.1938019 -0.0316374 -0.0219027 -0.0266791 -0.2386708 -0.0945841 0.0032548 -0.0201025 -0.1601739 20 Cu -0.2527054 -0.0073288 0.0928636 -0.0023706 -0.1797674 0.0283238 0.0157819 0.0128699 -0.1601739 21 H -0.8458623 -0.1460458 -0.0808089 -0.1576009 -0.7327113 -0.0660096 -0.0783632 -0.0613356 -0.7395730 22 H -0.6295161 0.0326933 -0.0167615 0.0211383 -0.9490574 0.1029873 -0.0139366 0.0985324 -0.7395730 23 H -0.8924819 0.1306850 0.0975704 0.1191300 -0.6860917 -0.0369778 0.0922998 -0.0371967 -0.7395730 24 H -0.8924819 -0.1306850 0.0975704 -0.1191300 -0.6860917 0.0369778 0.0922998 0.0371967 -0.7395730 25 H -0.8458623 0.1460458 -0.0808089 0.1576009 -0.7327113 0.0660096 -0.0783632 0.0613356 -0.7395730 26 H -0.6295161 -0.0326933 -0.0167615 -0.0211383 -0.9490574 -0.1029873 -0.0139366 -0.0985324 -0.7395730 27 H -0.6782632 -0.0172518 0.0480410 -0.0025040 -0.6664148 -0.0591317 -0.0170992 -0.0633002 -0.9976410 28 H -0.6608224 -0.0075655 -0.0752301 0.0071823 -0.6838556 -0.0120389 -0.0462700 0.0464585 -0.9976410 29 H -0.6779314 0.0026955 0.0271890 0.0174433 -0.6667466 0.0711706 0.0633692 0.0168417 -0.9976410 30 H -0.6779314 -0.0026955 0.0271890 -0.0174433 -0.6667466 -0.0711706 0.0633692 -0.0168417 -0.9976410 31 H -0.6782632 0.0172518 0.0480410 0.0025040 -0.6664148 0.0591317 -0.0170992 0.0633002 -0.9976410 32 H -0.6608224 0.0075655 -0.0752301 -0.0071823 -0.6838556 0.0120389 -0.0462700 -0.0464585 -0.9976410 33 H -0.6740735 -0.0416164 0.0380318 -0.0187224 -0.8897132 0.0549562 0.0349015 0.0880872 -0.7999858 34 H -0.8096758 0.0970124 0.0285776 0.1199064 -0.7541109 -0.0604146 0.0588350 -0.0742691 -0.7999858 35 H -0.8619307 -0.0897370 -0.0666093 -0.0668430 -0.7018559 0.0054584 -0.0937364 -0.0138180 -0.7999858 36 H -0.8619307 0.0897370 -0.0666093 0.0668430 -0.7018559 -0.0054584 -0.0937364 0.0138180 -0.7999858 37 H -0.6740735 0.0416164 0.0380318 0.0187224 -0.8897132 -0.0549562 0.0349015 -0.0880872 -0.7999858 38 H -0.8096758 -0.0970124 0.0285776 -0.1199064 -0.7541109 0.0604146 0.0588350 0.0742691 -0.7999858 39 H -0.8820003 0.0303818 0.0674514 0.0956877 -0.8239090 -0.0215003 -0.0122856 0.0015182 -0.7748555 40 H -0.8930215 -0.0893247 -0.0523455 -0.0240187 -0.8128878 -0.0476645 0.0074576 0.0098806 -0.7748555 41 H -0.7838421 -0.0390161 -0.0151059 0.0262899 -0.9220672 0.0691648 0.0048280 -0.0113988 -0.7748555 42 H -0.7838421 0.0390161 -0.0151059 -0.0262899 -0.9220672 -0.0691648 0.0048280 0.0113988 -0.7748555 43 H -0.8820003 -0.0303818 0.0674514 -0.0956877 -0.8239090 0.0215003 -0.0122856 -0.0015182 -0.7748555 44 H -0.8930215 0.0893247 -0.0523455 0.0240187 -0.8128878 0.0476645 0.0074576 -0.0098806 -0.7748555 45 H -1.0987238 0.0681134 0.0027649 -0.0378489 -1.0997353 -0.0805627 0.0462224 0.0064940 -1.1447621 46 H -1.1125874 0.0458530 -0.0711518 -0.0601093 -1.0858718 0.0378869 -0.0174873 -0.0432768 -1.1447621 47 H -1.0863775 0.0449771 0.0683869 -0.0609853 -1.1120816 0.0426759 -0.0287352 0.0367828 -1.1447621 48 H -1.0863775 -0.0449771 0.0683869 0.0609853 -1.1120816 -0.0426759 -0.0287352 -0.0367828 -1.1447621 49 H -1.0987238 -0.0681134 0.0027649 0.0378489 -1.0997353 0.0805627 0.0462224 -0.0064940 -1.1447621 50 H -1.1125874 -0.0458530 -0.0711518 0.0601093 -1.0858718 -0.0378869 -0.0174873 0.0432768 -1.1447621 51 H -1.1720731 0.0130475 -0.0000000 -0.0130475 -1.1720731 -0.0000000 -0.0000000 0.0000000 -1.1015583 52 H -1.1720731 -0.0130475 -0.0000000 0.0130475 -1.1720731 -0.0000000 -0.0000000 0.0000000 -1.1015583 53 H -1.2078276 0.0005185 -0.0000000 -0.0005185 -1.2078276 -0.0000000 -0.0000000 0.0000000 -1.2764714 54 H -1.2078276 -0.0005185 -0.0000000 0.0005185 -1.2078276 -0.0000000 -0.0000000 0.0000000 -1.2764714 ---------------------------------------------------------------------------- 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: 324/324 Permutation basis: 26406/26406 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4401 Number of blocks in projector: 2014 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 1972 Use submatrix version of eigh solver. (1) Block: 500 / 1972 (2) Block: 250 / 500 (2) 218 eigenvectors found. (2) Block: 500 / 500 (2) 221 eigenvectors found. (2) Complementary block size: 61 (2) Compute compressed projector. (2) Use standard solver. (2) 27 eigenvectors found. (1) 466 eigenvectors found. (1) Block: 1000 / 1972 (2) Block: 250 / 500 (2) 218 eigenvectors found. (2) Block: 500 / 500 (2) 216 eigenvectors found. (2) Complementary block size: 66 (2) Compute compressed projector. (2) Use standard solver. (2) 28 eigenvectors found. (1) 462 eigenvectors found. (1) Block: 1500 / 1972 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 226 eigenvectors found. (2) Complementary block size: 52 (2) Compute compressed projector. (2) Use standard solver. (2) 24 eigenvectors found. (1) 472 eigenvectors found. (1) Block: 1972 / 1972 (1) 442 eigenvectors found. (1) Complementary block size: 130 (1) Compute compressed projector. (1) Use standard solver. (1) 92 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 1920 Use submatrix version of eigh solver. (1) Block: 500 / 1920 (2) Block: 250 / 500 (2) 226 eigenvectors found. (2) Block: 500 / 500 (2) 222 eigenvectors found. (2) Complementary block size: 52 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 468 eigenvectors found. (1) Block: 1000 / 1920 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 226 eigenvectors found. (2) Complementary block size: 52 (2) Compute compressed projector. (2) Use standard solver. (2) 24 eigenvectors found. (1) 472 eigenvectors found. (1) Block: 1500 / 1920 (2) Block: 250 / 500 (2) 226 eigenvectors found. (2) Block: 500 / 500 (2) 230 eigenvectors found. (2) Complementary block size: 44 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 1920 / 1920 (1) 388 eigenvectors found. (1) Complementary block size: 116 (1) Compute compressed projector. (1) Use standard solver. (1) 84 eigenvectors found. --- Eigsh_solver_block: 3 / 3 --- Block_size: 509 Use submatrix version of eigh solver. (1) Block: 509 / 509 (2) Block: 250 / 509 (2) 239 eigenvectors found. (2) Block: 509 / 509 (2) 250 eigenvectors found. (2) Complementary block size: 20 (2) Compute compressed projector. (2) Use standard solver. (2) 9 eigenvectors found. (1) 498 eigenvectors found. (1) Complementary block size: 10 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. Tree of FC basis block matrices: - (4401, 4320), data: False |-- (509, 498), data: False |-- (509, 498), data: False |-- (509, 9), data: (509, 20) @ (20, 9) |-- (259, 250), data: True |-- (250, 239), data: True |-- (1920, 1888), data: False |-- (1920, 84), data: (1920, 116) @ (116, 84) |-- (420, 388), data: True |-- (500, 476), data: False |-- (500, 20), data: (500, 44) @ (44, 20) |-- (250, 230), data: True |-- (250, 226), data: True |-- (500, 472), data: False |-- (500, 24), data: (500, 52) @ (52, 24) |-- (250, 226), data: True |-- (250, 222), data: True |-- (500, 468), data: False |-- (500, 20), data: (500, 52) @ (52, 20) |-- (250, 222), data: True |-- (250, 226), data: True |-- (1972, 1934), data: False |-- (1972, 92), data: (1972, 130) @ (130, 92) |-- (472, 442), data: True |-- (500, 472), data: False |-- (500, 24), data: (500, 52) @ (52, 24) |-- (250, 226), data: True |-- (250, 222), data: True |-- (500, 462), data: False |-- (500, 28), data: (500, 66) @ (66, 28) |-- (250, 216), data: True |-- (250, 218), data: True |-- (500, 466), data: False |-- (500, 27), data: (500, 61) @ (61, 27) |-- (250, 221), data: True |-- (250, 218), data: True ----- Solver_atoms: 1 -- 108 / 108 Time (Solver_compr_matrix_reshape): 0.006 Solver_block: 100 / 1120 - Time: 1.011 Solver_block: 200 / 1120 - Time: 0.923 Solver_block: 300 / 1120 - Time: 0.914 Solver_block: 400 / 1120 - Time: 0.906 Solver_block: 500 / 1120 - Time: 0.914 Solver_block: 600 / 1120 - Time: 0.911 Solver_block: 700 / 1120 - Time: 0.907 Solver_block: 800 / 1120 - Time: 0.904 Solver_block: 900 / 1120 - Time: 0.913 Solver_block: 1000 / 1120 - Time: 0.910 Solver_block: 1100 / 1120 - Time: 0.916 Solver_block: 1120 / 1120 - Time: 0.305 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 10.735 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yx) -0.00000000 (yx) Permutation basis: 324/324 Permutation basis: 26406/26406 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4401 Number of blocks in projector: 2014 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 1972 Use submatrix version of eigh solver. (1) Block: 500 / 1972 (2) Block: 250 / 500 (2) 218 eigenvectors found. (2) Block: 500 / 500 (2) 221 eigenvectors found. (2) Complementary block size: 61 (2) Compute compressed projector. (2) Use standard solver. (2) 27 eigenvectors found. (1) 466 eigenvectors found. (1) Block: 1000 / 1972 (2) Block: 250 / 500 (2) 218 eigenvectors found. (2) Block: 500 / 500 (2) 216 eigenvectors found. (2) Complementary block size: 66 (2) Compute compressed projector. (2) Use standard solver. (2) 28 eigenvectors found. (1) 462 eigenvectors found. (1) Block: 1500 / 1972 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 226 eigenvectors found. (2) Complementary block size: 52 (2) Compute compressed projector. (2) Use standard solver. (2) 24 eigenvectors found. (1) 472 eigenvectors found. (1) Block: 1972 / 1972 (1) 442 eigenvectors found. (1) Complementary block size: 130 (1) Compute compressed projector. (1) Use standard solver. (1) 92 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 1920 Use submatrix version of eigh solver. (1) Block: 500 / 1920 (2) Block: 250 / 500 (2) 226 eigenvectors found. (2) Block: 500 / 500 (2) 222 eigenvectors found. (2) Complementary block size: 52 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 468 eigenvectors found. (1) Block: 1000 / 1920 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 226 eigenvectors found. (2) Complementary block size: 52 (2) Compute compressed projector. (2) Use standard solver. (2) 24 eigenvectors found. (1) 472 eigenvectors found. (1) Block: 1500 / 1920 (2) Block: 250 / 500 (2) 226 eigenvectors found. (2) Block: 500 / 500 (2) 230 eigenvectors found. (2) Complementary block size: 44 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 1920 / 1920 (1) 388 eigenvectors found. (1) Complementary block size: 116 (1) Compute compressed projector. (1) Use standard solver. (1) 84 eigenvectors found. --- Eigsh_solver_block: 3 / 3 --- Block_size: 509 Use submatrix version of eigh solver. (1) Block: 509 / 509 (2) Block: 250 / 509 (2) 239 eigenvectors found. (2) Block: 509 / 509 (2) 250 eigenvectors found. (2) Complementary block size: 20 (2) Compute compressed projector. (2) Use standard solver. (2) 9 eigenvectors found. (1) 498 eigenvectors found. (1) Complementary block size: 10 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. Tree of FC basis block matrices: - (4401, 4320), data: False |-- (509, 498), data: False |-- (509, 498), data: False |-- (509, 9), data: (509, 20) @ (20, 9) |-- (259, 250), data: True |-- (250, 239), data: True |-- (1920, 1888), data: False |-- (1920, 84), data: (1920, 116) @ (116, 84) |-- (420, 388), data: True |-- (500, 476), data: False |-- (500, 20), data: (500, 44) @ (44, 20) |-- (250, 230), data: True |-- (250, 226), data: True |-- (500, 472), data: False |-- (500, 24), data: (500, 52) @ (52, 24) |-- (250, 226), data: True |-- (250, 222), data: True |-- (500, 468), data: False |-- (500, 20), data: (500, 52) @ (52, 20) |-- (250, 222), data: True |-- (250, 226), data: True |-- (1972, 1934), data: False |-- (1972, 92), data: (1972, 130) @ (130, 92) |-- (472, 442), data: True |-- (500, 472), data: False |-- (500, 24), data: (500, 52) @ (52, 24) |-- (250, 226), data: True |-- (250, 222), data: True |-- (500, 462), data: False |-- (500, 28), data: (500, 66) @ (66, 28) |-- (250, 216), data: True |-- (250, 218), data: True |-- (500, 466), data: False |-- (500, 27), data: (500, 61) @ (61, 27) |-- (250, 221), data: True |-- (250, 218), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yx) -0.00000000 (yx) 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 22:14:00]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 22:14:01]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P31c (159) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.571175240224518 0.000000000000000 0.000000000000000 b -5.785587620112259 10.020931709675937 0.000000000000000 c 0.000000000000000 0.000000000000000 7.430378790000000 Atomic positions (fractional): 1 Ba 0.72871423414713 0.85273150162259 0.32612083793276 137.327 2 Ba 0.12401726747546 0.27128576585287 0.32612083793276 137.327 3 Ba 0.14726849837741 0.87598273252454 0.32612083793276 137.327 4 Ba 0.27128576585287 0.12401726747546 0.82612083793276 137.327 5 Ba 0.87598273252454 0.14726849837741 0.82612083793276 137.327 6 Ba 0.85273150162259 0.72871423414713 0.82612083793276 137.327 7 Ba 0.89699954278701 0.44146253279641 0.47165887679599 137.327 8 Ba 0.54446299000940 0.10300045721299 0.47165887679599 137.327 9 Ba 0.55853746720359 0.45553700999060 0.47165887679599 137.327 10 Ba 0.10300045721299 0.54446299000940 0.97165887679599 137.327 11 Ba 0.45553700999060 0.55853746720359 0.97165887679599 137.327 12 Ba 0.44146253279641 0.89699954278701 0.97165887679599 137.327 13 Ba 0.33333333333333 0.66666666666667 0.49286315105929 137.327 14 Ba 0.66666666666667 0.33333333333333 0.99286315105929 137.327 15 Cu 0.81850861219891 0.16078707591031 0.23719165003717 63.546 16 Cu 0.34227846371141 0.18149138780109 0.23719165003717 63.546 17 Cu 0.83921292408969 0.65772153628859 0.23719165003717 63.546 18 Cu 0.18149138780109 0.34227846371141 0.73719165003718 63.546 19 Cu 0.65772153628859 0.83921292408969 0.73719165003718 63.546 20 Cu 0.16078707591031 0.81850861219891 0.73719165003718 63.546 21 H 0.66973758489926 0.07498170467389 0.15383852805426 1.008 22 H 0.40524411977463 0.33026241510074 0.15383852805426 1.008 23 H 0.92501829532611 0.59475588022537 0.15383852805426 1.008 24 H 0.33026241510074 0.40524411977463 0.65383852805426 1.008 25 H 0.59475588022537 0.92501829532611 0.65383852805426 1.008 26 H 0.07498170467389 0.66973758489926 0.65383852805426 1.008 27 H 0.82358396804622 0.16939834227561 0.45609759385008 1.008 28 H 0.34581437422939 0.17641603195378 0.45609759385008 1.008 29 H 0.83060165772439 0.65418562577061 0.45609759385008 1.008 30 H 0.17641603195378 0.34581437422939 0.95609759385008 1.008 31 H 0.65418562577061 0.83060165772439 0.95609759385008 1.008 32 H 0.16939834227561 0.82358396804622 0.95609759385008 1.008 33 H 0.90266481537612 0.30851483110666 0.14790806953608 1.008 34 H 0.40585001573054 0.09733518462388 0.14790806953608 1.008 35 H 0.69148516889334 0.59414998426946 0.14790806953608 1.008 36 H 0.09733518462388 0.40585001573054 0.64790806953608 1.008 37 H 0.59414998426946 0.69148516889334 0.64790806953608 1.008 38 H 0.30851483110666 0.90266481537612 0.64790806953608 1.008 39 H 0.90145567267923 0.08677733269284 0.17052130432655 1.008 40 H 0.18532166001361 0.09854432732077 0.17052130432655 1.008 41 H 0.91322266730716 0.81467833998639 0.17052130432655 1.008 42 H 0.09854432732077 0.18532166001361 0.67052130432655 1.008 43 H 0.81467833998639 0.91322266730716 0.67052130432655 1.008 44 H 0.08677733269284 0.90145567267923 0.67052130432655 1.008 45 H 0.50295067195901 0.62759317959963 0.31108940965903 1.008 46 H 0.12464250764062 0.49704932804099 0.31108940965903 1.008 47 H 0.37240682040037 0.87535749235938 0.31108940965903 1.008 48 H 0.49704932804099 0.12464250764062 0.81108940965903 1.008 49 H 0.87535749235938 0.37240682040037 0.81108940965903 1.008 50 H 0.62759317959963 0.50295067195901 0.81108940965903 1.008 51 H 0.33333333333333 0.66666666666667 0.82723693006899 1.008 52 H 0.66666666666667 0.33333333333333 0.32723693006899 1.008 53 H 0.33333333333333 0.66666666666667 0.13500534829598 1.008 54 H 0.66666666666667 0.33333333333333 0.63500534829598 1.008 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.571175240224518 0.000000000000000 0.000000000000000 b -5.785587620112259 10.020931709675937 0.000000000000000 c 0.000000000000000 0.000000000000000 14.860757580000000 Atomic positions (fractional): 1 Ba 0.72871423414713 0.85273150162259 0.16306041896638 137.327 > 1 2 Ba 0.72871423414713 0.85273150162259 0.66306041896638 137.327 > 1 3 Ba 0.12401726747546 0.27128576585287 0.16306041896638 137.327 > 3 4 Ba 0.12401726747546 0.27128576585287 0.66306041896638 137.327 > 3 5 Ba 0.14726849837741 0.87598273252454 0.16306041896638 137.327 > 5 6 Ba 0.14726849837741 0.87598273252454 0.66306041896638 137.327 > 5 7 Ba 0.27128576585287 0.12401726747546 0.41306041896638 137.327 > 7 8 Ba 0.27128576585287 0.12401726747546 0.91306041896638 137.327 > 7 9 Ba 0.87598273252454 0.14726849837741 0.41306041896638 137.327 > 9 10 Ba 0.87598273252454 0.14726849837741 0.91306041896638 137.327 > 9 11 Ba 0.85273150162259 0.72871423414713 0.41306041896638 137.327 > 11 12 Ba 0.85273150162259 0.72871423414713 0.91306041896638 137.327 > 11 13 Ba 0.89699954278701 0.44146253279641 0.23582943839799 137.327 > 13 14 Ba 0.89699954278701 0.44146253279641 0.73582943839799 137.327 > 13 15 Ba 0.54446299000940 0.10300045721299 0.23582943839799 137.327 > 15 16 Ba 0.54446299000940 0.10300045721299 0.73582943839799 137.327 > 15 17 Ba 0.55853746720359 0.45553700999060 0.23582943839799 137.327 > 17 18 Ba 0.55853746720359 0.45553700999060 0.73582943839799 137.327 > 17 19 Ba 0.10300045721299 0.54446299000940 0.48582943839799 137.327 > 19 20 Ba 0.10300045721299 0.54446299000940 0.98582943839799 137.327 > 19 21 Ba 0.45553700999060 0.55853746720359 0.48582943839799 137.327 > 21 22 Ba 0.45553700999060 0.55853746720359 0.98582943839799 137.327 > 21 23 Ba 0.44146253279641 0.89699954278701 0.48582943839799 137.327 > 23 24 Ba 0.44146253279641 0.89699954278701 0.98582943839799 137.327 > 23 25 Ba 0.33333333333333 0.66666666666667 0.24643157552965 137.327 > 25 26 Ba 0.33333333333333 0.66666666666667 0.74643157552965 137.327 > 25 27 Ba 0.66666666666667 0.33333333333333 0.49643157552965 137.327 > 27 28 Ba 0.66666666666667 0.33333333333333 0.99643157552965 137.327 > 27 29 Cu 0.81850861219891 0.16078707591031 0.11859582501859 63.546 > 29 30 Cu 0.81850861219891 0.16078707591031 0.61859582501859 63.546 > 29 31 Cu 0.34227846371141 0.18149138780109 0.11859582501859 63.546 > 31 32 Cu 0.34227846371141 0.18149138780109 0.61859582501859 63.546 > 31 33 Cu 0.83921292408969 0.65772153628859 0.11859582501859 63.546 > 33 34 Cu 0.83921292408969 0.65772153628859 0.61859582501859 63.546 > 33 35 Cu 0.18149138780109 0.34227846371141 0.36859582501859 63.546 > 35 36 Cu 0.18149138780109 0.34227846371141 0.86859582501859 63.546 > 35 37 Cu 0.65772153628859 0.83921292408969 0.36859582501859 63.546 > 37 38 Cu 0.65772153628859 0.83921292408969 0.86859582501859 63.546 > 37 39 Cu 0.16078707591031 0.81850861219891 0.36859582501859 63.546 > 39 40 Cu 0.16078707591031 0.81850861219891 0.86859582501859 63.546 > 39 41 H 0.66973758489926 0.07498170467389 0.07691926402713 1.008 > 41 42 H 0.66973758489926 0.07498170467389 0.57691926402713 1.008 > 41 43 H 0.40524411977463 0.33026241510074 0.07691926402713 1.008 > 43 44 H 0.40524411977463 0.33026241510074 0.57691926402713 1.008 > 43 45 H 0.92501829532611 0.59475588022537 0.07691926402713 1.008 > 45 46 H 0.92501829532611 0.59475588022537 0.57691926402713 1.008 > 45 47 H 0.33026241510074 0.40524411977463 0.32691926402713 1.008 > 47 48 H 0.33026241510074 0.40524411977463 0.82691926402713 1.008 > 47 49 H 0.59475588022537 0.92501829532611 0.32691926402713 1.008 > 49 50 H 0.59475588022537 0.92501829532611 0.82691926402713 1.008 > 49 51 H 0.07498170467389 0.66973758489926 0.32691926402713 1.008 > 51 52 H 0.07498170467389 0.66973758489926 0.82691926402713 1.008 > 51 53 H 0.82358396804622 0.16939834227561 0.22804879692504 1.008 > 53 54 H 0.82358396804622 0.16939834227561 0.72804879692504 1.008 > 53 55 H 0.34581437422939 0.17641603195378 0.22804879692504 1.008 > 55 56 H 0.34581437422939 0.17641603195378 0.72804879692504 1.008 > 55 57 H 0.83060165772439 0.65418562577061 0.22804879692504 1.008 > 57 58 H 0.83060165772439 0.65418562577061 0.72804879692504 1.008 > 57 59 H 0.17641603195378 0.34581437422939 0.47804879692504 1.008 > 59 60 H 0.17641603195378 0.34581437422939 0.97804879692504 1.008 > 59 61 H 0.65418562577061 0.83060165772439 0.47804879692504 1.008 > 61 62 H 0.65418562577061 0.83060165772439 0.97804879692504 1.008 > 61 63 H 0.16939834227561 0.82358396804622 0.47804879692504 1.008 > 63 64 H 0.16939834227561 0.82358396804622 0.97804879692504 1.008 > 63 65 H 0.90266481537612 0.30851483110666 0.07395403476804 1.008 > 65 66 H 0.90266481537612 0.30851483110666 0.57395403476804 1.008 > 65 67 H 0.40585001573054 0.09733518462388 0.07395403476804 1.008 > 67 68 H 0.40585001573054 0.09733518462388 0.57395403476804 1.008 > 67 69 H 0.69148516889334 0.59414998426946 0.07395403476804 1.008 > 69 70 H 0.69148516889334 0.59414998426946 0.57395403476804 1.008 > 69 71 H 0.09733518462388 0.40585001573054 0.32395403476804 1.008 > 71 72 H 0.09733518462388 0.40585001573054 0.82395403476804 1.008 > 71 73 H 0.59414998426946 0.69148516889334 0.32395403476804 1.008 > 73 74 H 0.59414998426946 0.69148516889334 0.82395403476804 1.008 > 73 75 H 0.30851483110666 0.90266481537612 0.32395403476804 1.008 > 75 76 H 0.30851483110666 0.90266481537612 0.82395403476804 1.008 > 75 77 H 0.90145567267923 0.08677733269284 0.08526065216327 1.008 > 77 78 H 0.90145567267923 0.08677733269284 0.58526065216327 1.008 > 77 79 H 0.18532166001361 0.09854432732077 0.08526065216327 1.008 > 79 80 H 0.18532166001361 0.09854432732077 0.58526065216327 1.008 > 79 81 H 0.91322266730716 0.81467833998639 0.08526065216327 1.008 > 81 82 H 0.91322266730716 0.81467833998639 0.58526065216327 1.008 > 81 83 H 0.09854432732077 0.18532166001361 0.33526065216327 1.008 > 83 84 H 0.09854432732077 0.18532166001361 0.83526065216327 1.008 > 83 85 H 0.81467833998639 0.91322266730716 0.33526065216327 1.008 > 85 86 H 0.81467833998639 0.91322266730716 0.83526065216327 1.008 > 85 87 H 0.08677733269284 0.90145567267923 0.33526065216327 1.008 > 87 88 H 0.08677733269284 0.90145567267923 0.83526065216327 1.008 > 87 89 H 0.50295067195901 0.62759317959963 0.15554470482951 1.008 > 89 90 H 0.50295067195901 0.62759317959963 0.65554470482951 1.008 > 89 91 H 0.12464250764062 0.49704932804099 0.15554470482951 1.008 > 91 92 H 0.12464250764062 0.49704932804099 0.65554470482951 1.008 > 91 93 H 0.37240682040037 0.87535749235938 0.15554470482951 1.008 > 93 94 H 0.37240682040037 0.87535749235938 0.65554470482951 1.008 > 93 95 H 0.49704932804099 0.12464250764062 0.40554470482951 1.008 > 95 96 H 0.49704932804099 0.12464250764062 0.90554470482951 1.008 > 95 97 H 0.87535749235938 0.37240682040037 0.40554470482951 1.008 > 97 98 H 0.87535749235938 0.37240682040037 0.90554470482951 1.008 > 97 99 H 0.62759317959963 0.50295067195901 0.40554470482951 1.008 > 99 100 H 0.62759317959963 0.50295067195901 0.90554470482951 1.008 > 99 101 H 0.33333333333333 0.66666666666667 0.41361846503450 1.008 > 101 102 H 0.33333333333333 0.66666666666667 0.91361846503449 1.008 > 101 103 H 0.66666666666667 0.33333333333333 0.16361846503450 1.008 > 103 104 H 0.66666666666667 0.33333333333333 0.66361846503449 1.008 > 103 105 H 0.33333333333333 0.66666666666667 0.06750267414799 1.008 > 105 106 H 0.33333333333333 0.66666666666667 0.56750267414799 1.008 > 105 107 H 0.66666666666667 0.33333333333333 0.31750267414799 1.008 > 107 108 H 0.66666666666667 0.33333333333333 0.81750267414799 1.008 > 107 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.4449625 -0.0000000 0.0000000 0.0000000 5.4449625 0.0000000 0.0000000 0.0000000 5.4855395 -------------------------- Born effective charges -------------------------- 1 Ba 1.8892177 -0.2791509 -0.1742467 -0.2662690 2.5209501 -0.0016205 -0.1093164 0.0719331 2.3334401 2 Ba 2.5991908 -0.1436342 0.0857199 -0.1307522 1.8109770 0.1517123 0.1169541 0.0587042 2.3334401 3 Ba 2.1268433 0.4034622 0.0885268 0.4163442 2.2833245 -0.1500918 -0.0076377 -0.1306374 2.3334401 4 Ba 2.1268433 -0.4034622 0.0885268 -0.4163442 2.2833245 0.1500918 -0.0076377 0.1306374 2.3334401 5 Ba 1.8892177 0.2791509 -0.1742467 0.2662690 2.5209501 0.0016205 -0.1093164 -0.0719331 2.3334401 6 Ba 2.5991908 0.1436342 0.0857199 0.1307522 1.8109770 -0.1517123 0.1169541 -0.0587042 2.3334401 7 Ba 2.4417974 0.0163588 0.0643684 0.0238752 2.0571695 0.0033858 0.1222619 0.0274212 2.1679024 8 Ba 2.1359047 0.1527321 -0.0292520 0.1602485 2.3630623 -0.0574376 -0.0373835 -0.1195925 2.1679024 9 Ba 2.1707483 -0.1803655 -0.0351164 -0.1728491 2.3282186 0.0540518 -0.0848784 0.0921714 2.1679024 10 Ba 2.1707483 0.1803655 -0.0351164 0.1728491 2.3282186 -0.0540518 -0.0848784 -0.0921714 2.1679024 11 Ba 2.4417974 -0.0163588 0.0643684 -0.0238752 2.0571695 -0.0033858 0.1222619 -0.0274212 2.1679024 12 Ba 2.1359047 -0.1527321 -0.0292520 -0.1602485 2.3630623 0.0574376 -0.0373835 0.1195925 2.1679024 13 Ba 2.2520175 0.0828981 -0.0000000 -0.0828981 2.2520175 -0.0000000 -0.0000000 0.0000000 2.7249762 14 Ba 2.2520175 -0.0828981 -0.0000000 0.0828981 2.2520175 -0.0000000 -0.0000000 0.0000000 2.7249762 15 Cu -0.1938019 0.0316374 -0.0219027 0.0266791 -0.2386708 0.0945841 0.0032548 0.0201025 -0.1601739 16 Cu -0.2527054 0.0073288 0.0928636 0.0023706 -0.1797674 -0.0283238 0.0157819 -0.0128699 -0.1601739 17 Cu -0.2022018 -0.0315288 -0.0709609 -0.0364871 -0.2302709 -0.0662603 -0.0190366 -0.0072325 -0.1601739 18 Cu -0.2022018 0.0315288 -0.0709609 0.0364871 -0.2302709 0.0662603 -0.0190366 0.0072325 -0.1601739 19 Cu -0.1938019 -0.0316374 -0.0219027 -0.0266791 -0.2386708 -0.0945841 0.0032548 -0.0201025 -0.1601739 20 Cu -0.2527054 -0.0073288 0.0928636 -0.0023706 -0.1797674 0.0283238 0.0157819 0.0128699 -0.1601739 21 H -0.8458623 -0.1460458 -0.0808089 -0.1576009 -0.7327113 -0.0660096 -0.0783632 -0.0613356 -0.7395730 22 H -0.6295161 0.0326933 -0.0167615 0.0211383 -0.9490574 0.1029873 -0.0139366 0.0985324 -0.7395730 23 H -0.8924819 0.1306850 0.0975704 0.1191300 -0.6860917 -0.0369778 0.0922998 -0.0371967 -0.7395730 24 H -0.8924819 -0.1306850 0.0975704 -0.1191300 -0.6860917 0.0369778 0.0922998 0.0371967 -0.7395730 25 H -0.8458623 0.1460458 -0.0808089 0.1576009 -0.7327113 0.0660096 -0.0783632 0.0613356 -0.7395730 26 H -0.6295161 -0.0326933 -0.0167615 -0.0211383 -0.9490574 -0.1029873 -0.0139366 -0.0985324 -0.7395730 27 H -0.6782632 -0.0172518 0.0480410 -0.0025040 -0.6664148 -0.0591317 -0.0170992 -0.0633002 -0.9976410 28 H -0.6608224 -0.0075655 -0.0752301 0.0071823 -0.6838556 -0.0120389 -0.0462700 0.0464585 -0.9976410 29 H -0.6779314 0.0026955 0.0271890 0.0174433 -0.6667466 0.0711706 0.0633692 0.0168417 -0.9976410 30 H -0.6779314 -0.0026955 0.0271890 -0.0174433 -0.6667466 -0.0711706 0.0633692 -0.0168417 -0.9976410 31 H -0.6782632 0.0172518 0.0480410 0.0025040 -0.6664148 0.0591317 -0.0170992 0.0633002 -0.9976410 32 H -0.6608224 0.0075655 -0.0752301 -0.0071823 -0.6838556 0.0120389 -0.0462700 -0.0464585 -0.9976410 33 H -0.6740735 -0.0416164 0.0380318 -0.0187224 -0.8897132 0.0549562 0.0349015 0.0880872 -0.7999858 34 H -0.8096758 0.0970124 0.0285776 0.1199064 -0.7541109 -0.0604146 0.0588350 -0.0742691 -0.7999858 35 H -0.8619307 -0.0897370 -0.0666093 -0.0668430 -0.7018559 0.0054584 -0.0937364 -0.0138180 -0.7999858 36 H -0.8619307 0.0897370 -0.0666093 0.0668430 -0.7018559 -0.0054584 -0.0937364 0.0138180 -0.7999858 37 H -0.6740735 0.0416164 0.0380318 0.0187224 -0.8897132 -0.0549562 0.0349015 -0.0880872 -0.7999858 38 H -0.8096758 -0.0970124 0.0285776 -0.1199064 -0.7541109 0.0604146 0.0588350 0.0742691 -0.7999858 39 H -0.8820003 0.0303818 0.0674514 0.0956877 -0.8239090 -0.0215003 -0.0122856 0.0015182 -0.7748555 40 H -0.8930215 -0.0893247 -0.0523455 -0.0240187 -0.8128878 -0.0476645 0.0074576 0.0098806 -0.7748555 41 H -0.7838421 -0.0390161 -0.0151059 0.0262899 -0.9220672 0.0691648 0.0048280 -0.0113988 -0.7748555 42 H -0.7838421 0.0390161 -0.0151059 -0.0262899 -0.9220672 -0.0691648 0.0048280 0.0113988 -0.7748555 43 H -0.8820003 -0.0303818 0.0674514 -0.0956877 -0.8239090 0.0215003 -0.0122856 -0.0015182 -0.7748555 44 H -0.8930215 0.0893247 -0.0523455 0.0240187 -0.8128878 0.0476645 0.0074576 -0.0098806 -0.7748555 45 H -1.0987238 0.0681134 0.0027649 -0.0378489 -1.0997353 -0.0805627 0.0462224 0.0064940 -1.1447621 46 H -1.1125874 0.0458530 -0.0711518 -0.0601093 -1.0858718 0.0378869 -0.0174873 -0.0432768 -1.1447621 47 H -1.0863775 0.0449771 0.0683869 -0.0609853 -1.1120816 0.0426759 -0.0287352 0.0367828 -1.1447621 48 H -1.0863775 -0.0449771 0.0683869 0.0609853 -1.1120816 -0.0426759 -0.0287352 -0.0367828 -1.1447621 49 H -1.0987238 -0.0681134 0.0027649 0.0378489 -1.0997353 0.0805627 0.0462224 -0.0064940 -1.1447621 50 H -1.1125874 -0.0458530 -0.0711518 0.0601093 -1.0858718 -0.0378869 -0.0174873 0.0432768 -1.1447621 51 H -1.1720731 0.0130475 -0.0000000 -0.0130475 -1.1720731 -0.0000000 -0.0000000 0.0000000 -1.1015583 52 H -1.1720731 -0.0130475 -0.0000000 0.0130475 -1.1720731 -0.0000000 -0.0000000 0.0000000 -1.1015583 53 H -1.2078276 0.0005185 -0.0000000 -0.0005185 -1.2078276 -0.0000000 -0.0000000 0.0000000 -1.2764714 54 H -1.2078276 -0.0005185 -0.0000000 0.0005185 -1.2078276 -0.0000000 -0.0000000 0.0000000 -1.2764714 ---------------------------------------------------------------------------- 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] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 13, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 29, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 53, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 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] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 77, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 89, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 101, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 105, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zx) -0.00000000 (zx) 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 22:14:44]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 22:14:45]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P31c (159) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.571175240224518 0.000000000000000 0.000000000000000 b -5.785587620112259 10.020931709675937 0.000000000000000 c 0.000000000000000 0.000000000000000 7.430378790000000 Atomic positions (fractional): 1 Ba 0.72871423414713 0.85273150162259 0.32612083793276 137.327 2 Ba 0.12401726747546 0.27128576585287 0.32612083793276 137.327 3 Ba 0.14726849837741 0.87598273252454 0.32612083793276 137.327 4 Ba 0.27128576585287 0.12401726747546 0.82612083793276 137.327 5 Ba 0.87598273252454 0.14726849837741 0.82612083793276 137.327 6 Ba 0.85273150162259 0.72871423414713 0.82612083793276 137.327 7 Ba 0.89699954278701 0.44146253279641 0.47165887679599 137.327 8 Ba 0.54446299000940 0.10300045721299 0.47165887679599 137.327 9 Ba 0.55853746720359 0.45553700999060 0.47165887679599 137.327 10 Ba 0.10300045721299 0.54446299000940 0.97165887679599 137.327 11 Ba 0.45553700999060 0.55853746720359 0.97165887679599 137.327 12 Ba 0.44146253279641 0.89699954278701 0.97165887679599 137.327 13 Ba 0.33333333333333 0.66666666666667 0.49286315105929 137.327 14 Ba 0.66666666666667 0.33333333333333 0.99286315105929 137.327 15 Cu 0.81850861219891 0.16078707591031 0.23719165003717 63.546 16 Cu 0.34227846371141 0.18149138780109 0.23719165003717 63.546 17 Cu 0.83921292408969 0.65772153628859 0.23719165003717 63.546 18 Cu 0.18149138780109 0.34227846371141 0.73719165003718 63.546 19 Cu 0.65772153628859 0.83921292408969 0.73719165003718 63.546 20 Cu 0.16078707591031 0.81850861219891 0.73719165003718 63.546 21 H 0.66973758489926 0.07498170467389 0.15383852805426 1.008 22 H 0.40524411977463 0.33026241510074 0.15383852805426 1.008 23 H 0.92501829532611 0.59475588022537 0.15383852805426 1.008 24 H 0.33026241510074 0.40524411977463 0.65383852805426 1.008 25 H 0.59475588022537 0.92501829532611 0.65383852805426 1.008 26 H 0.07498170467389 0.66973758489926 0.65383852805426 1.008 27 H 0.82358396804622 0.16939834227561 0.45609759385008 1.008 28 H 0.34581437422939 0.17641603195378 0.45609759385008 1.008 29 H 0.83060165772439 0.65418562577061 0.45609759385008 1.008 30 H 0.17641603195378 0.34581437422939 0.95609759385008 1.008 31 H 0.65418562577061 0.83060165772439 0.95609759385008 1.008 32 H 0.16939834227561 0.82358396804622 0.95609759385008 1.008 33 H 0.90266481537612 0.30851483110666 0.14790806953608 1.008 34 H 0.40585001573054 0.09733518462388 0.14790806953608 1.008 35 H 0.69148516889334 0.59414998426946 0.14790806953608 1.008 36 H 0.09733518462388 0.40585001573054 0.64790806953608 1.008 37 H 0.59414998426946 0.69148516889334 0.64790806953608 1.008 38 H 0.30851483110666 0.90266481537612 0.64790806953608 1.008 39 H 0.90145567267923 0.08677733269284 0.17052130432655 1.008 40 H 0.18532166001361 0.09854432732077 0.17052130432655 1.008 41 H 0.91322266730716 0.81467833998639 0.17052130432655 1.008 42 H 0.09854432732077 0.18532166001361 0.67052130432655 1.008 43 H 0.81467833998639 0.91322266730716 0.67052130432655 1.008 44 H 0.08677733269284 0.90145567267923 0.67052130432655 1.008 45 H 0.50295067195901 0.62759317959963 0.31108940965903 1.008 46 H 0.12464250764062 0.49704932804099 0.31108940965903 1.008 47 H 0.37240682040037 0.87535749235938 0.31108940965903 1.008 48 H 0.49704932804099 0.12464250764062 0.81108940965903 1.008 49 H 0.87535749235938 0.37240682040037 0.81108940965903 1.008 50 H 0.62759317959963 0.50295067195901 0.81108940965903 1.008 51 H 0.33333333333333 0.66666666666667 0.82723693006899 1.008 52 H 0.66666666666667 0.33333333333333 0.32723693006899 1.008 53 H 0.33333333333333 0.66666666666667 0.13500534829598 1.008 54 H 0.66666666666667 0.33333333333333 0.63500534829598 1.008 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.571175240224518 0.000000000000000 0.000000000000000 b -5.785587620112259 10.020931709675937 0.000000000000000 c 0.000000000000000 0.000000000000000 14.860757580000000 Atomic positions (fractional): 1 Ba 0.72871423414713 0.85273150162259 0.16306041896638 137.327 > 1 2 Ba 0.72871423414713 0.85273150162259 0.66306041896638 137.327 > 1 3 Ba 0.12401726747546 0.27128576585287 0.16306041896638 137.327 > 3 4 Ba 0.12401726747546 0.27128576585287 0.66306041896638 137.327 > 3 5 Ba 0.14726849837741 0.87598273252454 0.16306041896638 137.327 > 5 6 Ba 0.14726849837741 0.87598273252454 0.66306041896638 137.327 > 5 7 Ba 0.27128576585287 0.12401726747546 0.41306041896638 137.327 > 7 8 Ba 0.27128576585287 0.12401726747546 0.91306041896638 137.327 > 7 9 Ba 0.87598273252454 0.14726849837741 0.41306041896638 137.327 > 9 10 Ba 0.87598273252454 0.14726849837741 0.91306041896638 137.327 > 9 11 Ba 0.85273150162259 0.72871423414713 0.41306041896638 137.327 > 11 12 Ba 0.85273150162259 0.72871423414713 0.91306041896638 137.327 > 11 13 Ba 0.89699954278701 0.44146253279641 0.23582943839799 137.327 > 13 14 Ba 0.89699954278701 0.44146253279641 0.73582943839799 137.327 > 13 15 Ba 0.54446299000940 0.10300045721299 0.23582943839799 137.327 > 15 16 Ba 0.54446299000940 0.10300045721299 0.73582943839799 137.327 > 15 17 Ba 0.55853746720359 0.45553700999060 0.23582943839799 137.327 > 17 18 Ba 0.55853746720359 0.45553700999060 0.73582943839799 137.327 > 17 19 Ba 0.10300045721299 0.54446299000940 0.48582943839799 137.327 > 19 20 Ba 0.10300045721299 0.54446299000940 0.98582943839799 137.327 > 19 21 Ba 0.45553700999060 0.55853746720359 0.48582943839799 137.327 > 21 22 Ba 0.45553700999060 0.55853746720359 0.98582943839799 137.327 > 21 23 Ba 0.44146253279641 0.89699954278701 0.48582943839799 137.327 > 23 24 Ba 0.44146253279641 0.89699954278701 0.98582943839799 137.327 > 23 25 Ba 0.33333333333333 0.66666666666667 0.24643157552965 137.327 > 25 26 Ba 0.33333333333333 0.66666666666667 0.74643157552965 137.327 > 25 27 Ba 0.66666666666667 0.33333333333333 0.49643157552965 137.327 > 27 28 Ba 0.66666666666667 0.33333333333333 0.99643157552965 137.327 > 27 29 Cu 0.81850861219891 0.16078707591031 0.11859582501859 63.546 > 29 30 Cu 0.81850861219891 0.16078707591031 0.61859582501859 63.546 > 29 31 Cu 0.34227846371141 0.18149138780109 0.11859582501859 63.546 > 31 32 Cu 0.34227846371141 0.18149138780109 0.61859582501859 63.546 > 31 33 Cu 0.83921292408969 0.65772153628859 0.11859582501859 63.546 > 33 34 Cu 0.83921292408969 0.65772153628859 0.61859582501859 63.546 > 33 35 Cu 0.18149138780109 0.34227846371141 0.36859582501859 63.546 > 35 36 Cu 0.18149138780109 0.34227846371141 0.86859582501859 63.546 > 35 37 Cu 0.65772153628859 0.83921292408969 0.36859582501859 63.546 > 37 38 Cu 0.65772153628859 0.83921292408969 0.86859582501859 63.546 > 37 39 Cu 0.16078707591031 0.81850861219891 0.36859582501859 63.546 > 39 40 Cu 0.16078707591031 0.81850861219891 0.86859582501859 63.546 > 39 41 H 0.66973758489926 0.07498170467389 0.07691926402713 1.008 > 41 42 H 0.66973758489926 0.07498170467389 0.57691926402713 1.008 > 41 43 H 0.40524411977463 0.33026241510074 0.07691926402713 1.008 > 43 44 H 0.40524411977463 0.33026241510074 0.57691926402713 1.008 > 43 45 H 0.92501829532611 0.59475588022537 0.07691926402713 1.008 > 45 46 H 0.92501829532611 0.59475588022537 0.57691926402713 1.008 > 45 47 H 0.33026241510074 0.40524411977463 0.32691926402713 1.008 > 47 48 H 0.33026241510074 0.40524411977463 0.82691926402713 1.008 > 47 49 H 0.59475588022537 0.92501829532611 0.32691926402713 1.008 > 49 50 H 0.59475588022537 0.92501829532611 0.82691926402713 1.008 > 49 51 H 0.07498170467389 0.66973758489926 0.32691926402713 1.008 > 51 52 H 0.07498170467389 0.66973758489926 0.82691926402713 1.008 > 51 53 H 0.82358396804622 0.16939834227561 0.22804879692504 1.008 > 53 54 H 0.82358396804622 0.16939834227561 0.72804879692504 1.008 > 53 55 H 0.34581437422939 0.17641603195378 0.22804879692504 1.008 > 55 56 H 0.34581437422939 0.17641603195378 0.72804879692504 1.008 > 55 57 H 0.83060165772439 0.65418562577061 0.22804879692504 1.008 > 57 58 H 0.83060165772439 0.65418562577061 0.72804879692504 1.008 > 57 59 H 0.17641603195378 0.34581437422939 0.47804879692504 1.008 > 59 60 H 0.17641603195378 0.34581437422939 0.97804879692504 1.008 > 59 61 H 0.65418562577061 0.83060165772439 0.47804879692504 1.008 > 61 62 H 0.65418562577061 0.83060165772439 0.97804879692504 1.008 > 61 63 H 0.16939834227561 0.82358396804622 0.47804879692504 1.008 > 63 64 H 0.16939834227561 0.82358396804622 0.97804879692504 1.008 > 63 65 H 0.90266481537612 0.30851483110666 0.07395403476804 1.008 > 65 66 H 0.90266481537612 0.30851483110666 0.57395403476804 1.008 > 65 67 H 0.40585001573054 0.09733518462388 0.07395403476804 1.008 > 67 68 H 0.40585001573054 0.09733518462388 0.57395403476804 1.008 > 67 69 H 0.69148516889334 0.59414998426946 0.07395403476804 1.008 > 69 70 H 0.69148516889334 0.59414998426946 0.57395403476804 1.008 > 69 71 H 0.09733518462388 0.40585001573054 0.32395403476804 1.008 > 71 72 H 0.09733518462388 0.40585001573054 0.82395403476804 1.008 > 71 73 H 0.59414998426946 0.69148516889334 0.32395403476804 1.008 > 73 74 H 0.59414998426946 0.69148516889334 0.82395403476804 1.008 > 73 75 H 0.30851483110666 0.90266481537612 0.32395403476804 1.008 > 75 76 H 0.30851483110666 0.90266481537612 0.82395403476804 1.008 > 75 77 H 0.90145567267923 0.08677733269284 0.08526065216327 1.008 > 77 78 H 0.90145567267923 0.08677733269284 0.58526065216327 1.008 > 77 79 H 0.18532166001361 0.09854432732077 0.08526065216327 1.008 > 79 80 H 0.18532166001361 0.09854432732077 0.58526065216327 1.008 > 79 81 H 0.91322266730716 0.81467833998639 0.08526065216327 1.008 > 81 82 H 0.91322266730716 0.81467833998639 0.58526065216327 1.008 > 81 83 H 0.09854432732077 0.18532166001361 0.33526065216327 1.008 > 83 84 H 0.09854432732077 0.18532166001361 0.83526065216327 1.008 > 83 85 H 0.81467833998639 0.91322266730716 0.33526065216327 1.008 > 85 86 H 0.81467833998639 0.91322266730716 0.83526065216327 1.008 > 85 87 H 0.08677733269284 0.90145567267923 0.33526065216327 1.008 > 87 88 H 0.08677733269284 0.90145567267923 0.83526065216327 1.008 > 87 89 H 0.50295067195901 0.62759317959963 0.15554470482951 1.008 > 89 90 H 0.50295067195901 0.62759317959963 0.65554470482951 1.008 > 89 91 H 0.12464250764062 0.49704932804099 0.15554470482951 1.008 > 91 92 H 0.12464250764062 0.49704932804099 0.65554470482951 1.008 > 91 93 H 0.37240682040037 0.87535749235938 0.15554470482951 1.008 > 93 94 H 0.37240682040037 0.87535749235938 0.65554470482951 1.008 > 93 95 H 0.49704932804099 0.12464250764062 0.40554470482951 1.008 > 95 96 H 0.49704932804099 0.12464250764062 0.90554470482951 1.008 > 95 97 H 0.87535749235938 0.37240682040037 0.40554470482951 1.008 > 97 98 H 0.87535749235938 0.37240682040037 0.90554470482951 1.008 > 97 99 H 0.62759317959963 0.50295067195901 0.40554470482951 1.008 > 99 100 H 0.62759317959963 0.50295067195901 0.90554470482951 1.008 > 99 101 H 0.33333333333333 0.66666666666667 0.41361846503450 1.008 > 101 102 H 0.33333333333333 0.66666666666667 0.91361846503449 1.008 > 101 103 H 0.66666666666667 0.33333333333333 0.16361846503450 1.008 > 103 104 H 0.66666666666667 0.33333333333333 0.66361846503449 1.008 > 103 105 H 0.33333333333333 0.66666666666667 0.06750267414799 1.008 > 105 106 H 0.33333333333333 0.66666666666667 0.56750267414799 1.008 > 105 107 H 0.66666666666667 0.33333333333333 0.31750267414799 1.008 > 107 108 H 0.66666666666667 0.33333333333333 0.81750267414799 1.008 > 107 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.4449625 -0.0000000 0.0000000 0.0000000 5.4449625 0.0000000 0.0000000 0.0000000 5.4855395 -------------------------- Born effective charges -------------------------- 1 Ba 1.8892177 -0.2791509 -0.1742467 -0.2662690 2.5209501 -0.0016205 -0.1093164 0.0719331 2.3334401 2 Ba 2.5991908 -0.1436342 0.0857199 -0.1307522 1.8109770 0.1517123 0.1169541 0.0587042 2.3334401 3 Ba 2.1268433 0.4034622 0.0885268 0.4163442 2.2833245 -0.1500918 -0.0076377 -0.1306374 2.3334401 4 Ba 2.1268433 -0.4034622 0.0885268 -0.4163442 2.2833245 0.1500918 -0.0076377 0.1306374 2.3334401 5 Ba 1.8892177 0.2791509 -0.1742467 0.2662690 2.5209501 0.0016205 -0.1093164 -0.0719331 2.3334401 6 Ba 2.5991908 0.1436342 0.0857199 0.1307522 1.8109770 -0.1517123 0.1169541 -0.0587042 2.3334401 7 Ba 2.4417974 0.0163588 0.0643684 0.0238752 2.0571695 0.0033858 0.1222619 0.0274212 2.1679024 8 Ba 2.1359047 0.1527321 -0.0292520 0.1602485 2.3630623 -0.0574376 -0.0373835 -0.1195925 2.1679024 9 Ba 2.1707483 -0.1803655 -0.0351164 -0.1728491 2.3282186 0.0540518 -0.0848784 0.0921714 2.1679024 10 Ba 2.1707483 0.1803655 -0.0351164 0.1728491 2.3282186 -0.0540518 -0.0848784 -0.0921714 2.1679024 11 Ba 2.4417974 -0.0163588 0.0643684 -0.0238752 2.0571695 -0.0033858 0.1222619 -0.0274212 2.1679024 12 Ba 2.1359047 -0.1527321 -0.0292520 -0.1602485 2.3630623 0.0574376 -0.0373835 0.1195925 2.1679024 13 Ba 2.2520175 0.0828981 -0.0000000 -0.0828981 2.2520175 -0.0000000 -0.0000000 0.0000000 2.7249762 14 Ba 2.2520175 -0.0828981 -0.0000000 0.0828981 2.2520175 -0.0000000 -0.0000000 0.0000000 2.7249762 15 Cu -0.1938019 0.0316374 -0.0219027 0.0266791 -0.2386708 0.0945841 0.0032548 0.0201025 -0.1601739 16 Cu -0.2527054 0.0073288 0.0928636 0.0023706 -0.1797674 -0.0283238 0.0157819 -0.0128699 -0.1601739 17 Cu -0.2022018 -0.0315288 -0.0709609 -0.0364871 -0.2302709 -0.0662603 -0.0190366 -0.0072325 -0.1601739 18 Cu -0.2022018 0.0315288 -0.0709609 0.0364871 -0.2302709 0.0662603 -0.0190366 0.0072325 -0.1601739 19 Cu -0.1938019 -0.0316374 -0.0219027 -0.0266791 -0.2386708 -0.0945841 0.0032548 -0.0201025 -0.1601739 20 Cu -0.2527054 -0.0073288 0.0928636 -0.0023706 -0.1797674 0.0283238 0.0157819 0.0128699 -0.1601739 21 H -0.8458623 -0.1460458 -0.0808089 -0.1576009 -0.7327113 -0.0660096 -0.0783632 -0.0613356 -0.7395730 22 H -0.6295161 0.0326933 -0.0167615 0.0211383 -0.9490574 0.1029873 -0.0139366 0.0985324 -0.7395730 23 H -0.8924819 0.1306850 0.0975704 0.1191300 -0.6860917 -0.0369778 0.0922998 -0.0371967 -0.7395730 24 H -0.8924819 -0.1306850 0.0975704 -0.1191300 -0.6860917 0.0369778 0.0922998 0.0371967 -0.7395730 25 H -0.8458623 0.1460458 -0.0808089 0.1576009 -0.7327113 0.0660096 -0.0783632 0.0613356 -0.7395730 26 H -0.6295161 -0.0326933 -0.0167615 -0.0211383 -0.9490574 -0.1029873 -0.0139366 -0.0985324 -0.7395730 27 H -0.6782632 -0.0172518 0.0480410 -0.0025040 -0.6664148 -0.0591317 -0.0170992 -0.0633002 -0.9976410 28 H -0.6608224 -0.0075655 -0.0752301 0.0071823 -0.6838556 -0.0120389 -0.0462700 0.0464585 -0.9976410 29 H -0.6779314 0.0026955 0.0271890 0.0174433 -0.6667466 0.0711706 0.0633692 0.0168417 -0.9976410 30 H -0.6779314 -0.0026955 0.0271890 -0.0174433 -0.6667466 -0.0711706 0.0633692 -0.0168417 -0.9976410 31 H -0.6782632 0.0172518 0.0480410 0.0025040 -0.6664148 0.0591317 -0.0170992 0.0633002 -0.9976410 32 H -0.6608224 0.0075655 -0.0752301 -0.0071823 -0.6838556 0.0120389 -0.0462700 -0.0464585 -0.9976410 33 H -0.6740735 -0.0416164 0.0380318 -0.0187224 -0.8897132 0.0549562 0.0349015 0.0880872 -0.7999858 34 H -0.8096758 0.0970124 0.0285776 0.1199064 -0.7541109 -0.0604146 0.0588350 -0.0742691 -0.7999858 35 H -0.8619307 -0.0897370 -0.0666093 -0.0668430 -0.7018559 0.0054584 -0.0937364 -0.0138180 -0.7999858 36 H -0.8619307 0.0897370 -0.0666093 0.0668430 -0.7018559 -0.0054584 -0.0937364 0.0138180 -0.7999858 37 H -0.6740735 0.0416164 0.0380318 0.0187224 -0.8897132 -0.0549562 0.0349015 -0.0880872 -0.7999858 38 H -0.8096758 -0.0970124 0.0285776 -0.1199064 -0.7541109 0.0604146 0.0588350 0.0742691 -0.7999858 39 H -0.8820003 0.0303818 0.0674514 0.0956877 -0.8239090 -0.0215003 -0.0122856 0.0015182 -0.7748555 40 H -0.8930215 -0.0893247 -0.0523455 -0.0240187 -0.8128878 -0.0476645 0.0074576 0.0098806 -0.7748555 41 H -0.7838421 -0.0390161 -0.0151059 0.0262899 -0.9220672 0.0691648 0.0048280 -0.0113988 -0.7748555 42 H -0.7838421 0.0390161 -0.0151059 -0.0262899 -0.9220672 -0.0691648 0.0048280 0.0113988 -0.7748555 43 H -0.8820003 -0.0303818 0.0674514 -0.0956877 -0.8239090 0.0215003 -0.0122856 -0.0015182 -0.7748555 44 H -0.8930215 0.0893247 -0.0523455 0.0240187 -0.8128878 0.0476645 0.0074576 -0.0098806 -0.7748555 45 H -1.0987238 0.0681134 0.0027649 -0.0378489 -1.0997353 -0.0805627 0.0462224 0.0064940 -1.1447621 46 H -1.1125874 0.0458530 -0.0711518 -0.0601093 -1.0858718 0.0378869 -0.0174873 -0.0432768 -1.1447621 47 H -1.0863775 0.0449771 0.0683869 -0.0609853 -1.1120816 0.0426759 -0.0287352 0.0367828 -1.1447621 48 H -1.0863775 -0.0449771 0.0683869 0.0609853 -1.1120816 -0.0426759 -0.0287352 -0.0367828 -1.1447621 49 H -1.0987238 -0.0681134 0.0027649 0.0378489 -1.0997353 0.0805627 0.0462224 -0.0064940 -1.1447621 50 H -1.1125874 -0.0458530 -0.0711518 0.0601093 -1.0858718 -0.0378869 -0.0174873 0.0432768 -1.1447621 51 H -1.1720731 0.0130475 -0.0000000 -0.0130475 -1.1720731 -0.0000000 -0.0000000 0.0000000 -1.1015583 52 H -1.1720731 -0.0130475 -0.0000000 0.0130475 -1.1720731 -0.0000000 -0.0000000 0.0000000 -1.1015583 53 H -1.2078276 0.0005185 -0.0000000 -0.0005185 -1.2078276 -0.0000000 -0.0000000 0.0000000 -1.2764714 54 H -1.2078276 -0.0005185 -0.0000000 0.0005185 -1.2078276 -0.0000000 -0.0000000 0.0000000 -1.2764714 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) Max drift of fc2: -0.00000000 (yx) -0.00000000 (yx) --------------------------- 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 ... [ 5 5 7 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.44, Number of G-points: 283, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/26) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 26 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 1.168 ( 0.000 0.000 0.000) 0.000 1.168 ( 0.000 0.000 -0.000) 0.000 1.330 ( 0.000 0.000 0.000) 0.000 1.330 ( 0.000 0.000 0.000) 0.000 1.355 ( 0.000 0.000 0.000) 0.000 1.516 ( 0.000 0.000 0.000) 0.000 1.516 ( 0.000 0.000 0.000) 0.000 1.722 ( 0.000 0.000 0.000) 0.000 1.722 ( 0.000 0.000 0.000) 0.000 1.722 ( 0.000 0.000 0.000) 0.000 1.823 ( 0.000 -0.000 0.000) 0.000 1.846 ( 0.000 -0.000 0.000) 0.000 1.846 ( 0.000 0.000 0.000) 0.000 1.847 ( 0.000 -0.000 0.000) 0.000 1.952 ( 0.000 0.000 -0.000) 0.000 1.952 ( 0.000 0.000 -0.000) 0.000 2.029 ( 0.000 0.000 0.000) 0.000 2.073 ( 0.000 -0.000 0.000) 0.000 2.160 ( 0.000 0.000 -0.000) 0.000 2.160 ( 0.000 0.000 0.000) 0.000 2.316 ( -0.000 0.000 0.000) 0.000 2.368 ( 0.000 0.000 -0.000) 0.000 2.368 ( 0.000 0.000 0.000) 0.000 2.477 ( 0.000 0.000 0.000) 0.000 2.477 ( 0.000 0.000 0.000) 0.000 2.622 ( 0.000 0.000 0.000) 0.000 2.633 ( 0.000 0.000 -0.000) 0.000 2.633 ( 0.000 0.000 0.000) 0.000 2.735 ( 0.000 0.000 -0.000) 0.000 2.735 ( 0.000 -0.000 0.000) 0.000 2.804 ( 0.000 0.000 -0.000) 0.000 2.979 ( 0.000 0.000 0.000) 0.000 2.979 ( 0.000 0.000 0.000) 0.000 3.134 ( 0.000 0.000 -0.000) 0.000 3.134 ( 0.000 -0.000 0.000) 0.000 3.194 ( 0.000 -0.000 0.000) 0.000 3.316 ( 0.000 0.000 -0.000) 0.000 3.316 ( 0.000 -0.000 0.000) 0.000 3.339 ( 0.000 0.000 0.000) 0.000 3.409 ( 0.000 0.000 0.000) 0.000 3.409 ( 0.000 0.000 0.000) 0.000 3.451 ( 0.000 0.000 -0.000) 0.000 3.601 ( 0.000 0.000 0.000) 0.000 3.636 ( 0.000 -0.000 0.000) 0.000 3.707 ( -0.000 0.000 -0.000) 0.000 3.945 ( -0.000 0.000 -0.000) 0.000 3.973 ( 0.000 0.000 0.000) 0.000 3.985 ( 0.000 0.000 0.000) 0.000 3.985 ( 0.000 0.000 0.000) 0.000 4.026 ( 0.000 0.000 0.000) 0.000 4.026 ( 0.000 0.000 -0.000) 0.000 4.133 ( 0.000 0.000 0.000) 0.000 4.133 ( 0.000 0.000 -0.000) 0.000 4.136 ( 0.000 0.000 0.000) 0.000 4.136 ( 0.000 -0.000 0.000) 0.000 4.136 ( 0.000 0.000 0.000) 0.000 4.143 ( -0.000 0.000 0.000) 0.000 7.328 ( 0.000 0.000 0.000) 0.000 7.328 ( 0.000 0.000 0.000) 0.000 7.448 ( 0.000 0.000 0.000) 0.000 7.914 ( -0.000 0.000 0.000) 0.000 8.024 ( 0.000 0.000 -0.000) 0.000 8.024 ( 0.000 0.000 0.000) 0.000 12.554 ( 0.000 0.000 -0.000) 0.000 13.064 ( 0.000 0.000 -0.000) 0.000 13.064 ( 0.000 0.000 0.000) 0.000 13.395 ( 0.000 -0.000 -0.000) 0.000 13.395 ( 0.000 0.000 -0.000) 0.000 13.670 ( 0.000 0.000 0.000) 0.000 13.670 ( 0.000 0.000 0.000) 0.000 13.898 ( 0.000 0.000 -0.000) 0.000 14.014 ( 0.000 0.000 0.000) 0.000 14.014 ( 0.000 0.000 -0.000) 0.000 14.077 ( -0.000 0.000 -0.000) 0.000 14.307 ( 0.000 -0.000 -0.000) 0.000 14.890 ( 0.000 0.000 -0.000) 0.000 14.890 ( 0.000 0.000 0.000) 0.000 15.192 ( 0.000 0.000 0.000) 0.000 15.192 ( 0.000 -0.000 -0.000) 0.000 15.332 ( 0.000 -0.000 0.000) 0.000 15.457 ( 0.000 -0.000 0.000) 0.000 15.812 ( 0.000 0.000 0.000) 0.000 15.812 ( 0.000 0.000 -0.000) 0.000 16.016 ( 0.000 0.000 -0.000) 0.000 16.016 ( 0.000 0.000 -0.000) 0.000 16.453 ( 0.000 0.000 -0.000) 0.000 16.624 ( 0.000 0.000 -0.000) 0.000 16.682 ( 0.000 0.000 -0.000) 0.000 16.682 ( 0.000 0.000 0.000) 0.000 17.430 ( 0.000 -0.000 -0.000) 0.000 17.430 ( 0.000 0.000 -0.000) 0.000 17.724 ( 0.000 0.000 -0.000) 0.000 17.913 ( 0.000 0.000 -0.000) 0.000 18.046 ( 0.000 -0.000 0.000) 0.000 18.046 ( 0.000 0.000 0.000) 0.000 19.405 ( 0.000 -0.000 -0.000) 0.000 19.477 ( 0.000 0.000 -0.000) 0.000 19.771 ( 0.000 -0.000 0.000) 0.000 19.771 ( 0.000 0.000 -0.000) 0.000 20.605 ( 0.000 -0.000 0.000) 0.000 20.605 ( 0.000 -0.000 0.000) 0.000 21.637 ( 0.000 0.000 0.000) 0.000 21.637 ( 0.000 0.000 0.000) 0.000 21.722 ( 0.000 0.000 0.000) 0.000 21.957 ( 0.000 0.000 -0.000) 0.000 21.957 ( 0.000 -0.000 0.000) 0.000 22.353 ( 0.000 0.000 0.000) 0.000 22.353 ( 0.000 0.000 0.000) 0.000 22.748 ( 0.000 0.000 0.000) 0.000 22.888 ( 0.000 -0.000 -0.000) 0.000 23.043 ( 0.000 0.000 0.000) 0.000 23.043 ( 0.000 0.000 0.000) 0.000 23.601 ( 0.000 0.000 -0.000) 0.000 23.601 ( 0.000 -0.000 -0.000) 0.000 23.707 ( 0.000 0.000 -0.000) 0.000 23.878 ( -0.000 0.000 0.000) 0.000 24.107 ( 0.000 0.000 0.000) 0.000 24.356 ( 0.000 0.000 -0.000) 0.000 24.356 ( 0.000 -0.000 -0.000) 0.000 24.563 ( 0.000 -0.000 0.000) 0.000 24.563 ( 0.000 -0.000 0.000) 0.000 25.109 ( 0.000 0.000 0.000) 0.000 25.109 ( 0.000 0.000 -0.000) 0.000 25.642 ( 0.000 0.000 0.000) 0.000 25.696 ( 0.000 0.000 0.000) 0.000 25.696 ( 0.000 0.000 -0.000) 0.000 25.773 ( 0.000 -0.000 0.000) 0.000 25.773 ( 0.000 -0.000 0.000) 0.000 25.854 ( 0.000 0.000 -0.000) 0.000 26.683 ( 0.000 0.000 -0.000) 0.000 26.826 ( 0.000 0.000 -0.000) 0.000 26.917 ( 0.000 0.000 0.000) 0.000 26.917 ( 0.000 0.000 0.000) 0.000 32.097 ( 0.000 0.000 -0.000) 0.000 32.149 ( 0.000 0.000 0.000) 0.000 39.121 ( 0.000 -0.000 0.000) 0.000 39.121 ( 0.000 0.000 0.000) 0.000 39.181 ( 0.000 0.000 -0.000) 0.000 39.181 ( 0.000 0.000 0.000) 0.000 40.137 ( 0.000 0.000 0.000) 0.000 40.308 ( 0.000 0.000 -0.000) 0.000 42.290 ( 0.000 0.000 0.000) 0.000 42.297 ( 0.000 0.000 0.000) 0.000 42.297 ( 0.000 0.000 0.000) 0.000 42.421 ( 0.000 0.000 -0.000) 0.000 42.421 ( 0.000 0.000 0.000) 0.000 42.501 ( 0.000 -0.000 0.000) 0.000 43.109 ( 0.000 0.000 -0.000) 0.000 43.156 ( 0.000 0.000 0.000) 0.000 43.295 ( 0.000 0.000 -0.000) 0.000 43.295 ( 0.000 0.000 -0.000) 0.000 43.410 ( 0.000 0.000 -0.000) 0.000 43.410 ( 0.000 0.000 0.000) 0.000 45.040 ( 0.000 -0.000 0.000) 0.000 45.040 ( 0.000 -0.000 0.000) 0.000 45.140 ( 0.000 0.000 -0.000) 0.000 45.140 ( 0.000 0.000 0.000) 0.000 45.152 ( 0.000 0.000 0.000) 0.000 45.265 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/26) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.327 ( 13.775 7.953 0.000) 15.906 0.378 ( 16.345 9.437 0.000) 18.873 0.645 ( 25.959 14.988 0.000) 29.975 1.093 ( -7.806 -4.507 0.000) 9.013 1.169 ( -6.858 -3.960 0.000) 7.919 1.193 ( -3.312 -1.912 0.000) 3.825 1.304 ( -3.770 -2.176 0.000) 4.353 1.346 ( -1.841 -1.063 0.000) 2.126 1.441 ( -5.376 -3.104 0.000) 6.208 1.492 ( -1.360 -0.785 0.000) 1.570 1.651 ( -4.471 -2.581 0.000) 5.162 1.688 ( 0.507 0.293 0.000) 0.585 1.716 ( -2.899 -1.674 0.000) 3.347 1.769 ( -1.325 -0.765 0.000) 1.530 1.839 ( 0.626 0.361 0.000) 0.722 1.876 ( 2.418 1.396 0.000) 2.792 1.883 ( 2.775 1.602 0.000) 3.205 1.934 ( -1.709 -0.987 0.000) 1.974 2.025 ( 1.447 0.835 0.000) 1.671 2.061 ( 2.054 1.186 0.000) 2.371 2.135 ( 3.733 2.155 0.000) 4.311 2.209 ( 2.985 1.723 0.000) 3.447 2.280 ( 5.587 3.226 0.000) 6.452 2.288 ( -1.963 -1.133 0.000) 2.266 2.334 ( -5.104 -2.947 0.000) 5.893 2.377 ( -0.167 -0.096 0.000) 0.193 2.457 ( -1.065 -0.615 0.000) 1.229 2.478 ( -2.499 -1.443 0.000) 2.886 2.526 ( -4.801 -2.772 0.000) 5.544 2.600 ( -2.235 -1.290 0.000) 2.580 2.693 ( 0.804 0.464 0.000) 0.929 2.717 ( -0.305 -0.176 0.000) 0.352 2.807 ( 4.026 2.325 0.000) 4.649 2.873 ( 3.333 1.924 0.000) 3.849 2.965 ( -0.920 -0.531 0.000) 1.062 2.989 ( 0.610 0.352 0.000) 0.704 3.068 ( -3.564 -2.058 0.000) 4.116 3.131 ( -0.348 -0.201 0.000) 0.402 3.221 ( 2.317 1.338 0.000) 2.675 3.325 ( 0.533 0.308 0.000) 0.616 3.340 ( 0.143 0.083 0.000) 0.165 3.422 ( 1.030 0.594 0.000) 1.189 3.438 ( 2.797 1.615 0.000) 3.230 3.501 ( 1.580 0.912 0.000) 1.824 3.532 ( 0.748 0.432 0.000) 0.864 3.592 ( -0.568 -0.328 0.000) 0.655 3.636 ( -0.076 -0.044 0.000) 0.088 3.721 ( 1.077 0.622 0.000) 1.244 3.921 ( -1.610 -0.929 0.000) 1.859 3.930 ( -2.573 -1.485 0.000) 2.971 4.008 ( 0.349 0.202 0.000) 0.403 4.024 ( 0.898 0.519 0.000) 1.037 4.049 ( 1.688 0.975 0.000) 1.949 4.101 ( -0.823 -0.475 0.000) 0.950 4.109 ( -0.861 -0.497 0.000) 0.994 4.123 ( -0.590 -0.341 0.000) 0.681 4.134 ( 0.193 0.112 0.000) 0.223 4.155 ( 0.684 0.395 0.000) 0.789 4.161 ( 1.232 0.711 0.000) 1.423 4.355 ( -1.488 -0.859 0.000) 1.718 7.237 ( -5.837 -3.370 0.000) 6.740 7.393 ( 5.236 3.023 0.000) 6.046 7.563 ( 5.633 3.252 0.000) 6.504 7.910 ( -0.374 -0.216 0.000) 0.432 8.002 ( -1.820 -1.051 0.000) 2.101 8.123 ( -2.920 -1.686 0.000) 3.372 12.591 ( 3.227 1.863 0.000) 3.727 13.001 ( -5.084 -2.935 0.000) 5.871 13.096 ( -1.885 -1.088 0.000) 2.177 13.450 ( 3.865 2.232 0.000) 4.463 13.471 ( 4.761 2.749 0.000) 5.497 13.696 ( 1.502 0.867 0.000) 1.734 13.797 ( -2.644 -1.526 0.000) 3.053 13.866 ( -1.919 -1.108 0.000) 2.216 14.019 ( 0.554 0.320 0.000) 0.640 14.066 ( 0.629 0.363 0.000) 0.726 14.268 ( 2.983 1.722 0.000) 3.445 14.280 ( -2.263 -1.306 0.000) 2.613 14.894 ( 0.303 0.175 0.000) 0.350 14.906 ( 1.012 0.584 0.000) 1.168 15.199 ( -0.045 -0.026 0.000) 0.052 15.310 ( -1.004 -0.580 0.000) 1.159 15.408 ( 0.101 0.058 0.000) 0.117 15.430 ( -0.804 -0.464 0.000) 0.929 15.898 ( 7.259 4.191 0.000) 8.382 16.089 ( 4.886 2.821 0.000) 5.642 16.135 ( 7.902 4.562 0.000) 9.124 16.386 ( 8.005 4.622 0.000) 9.244 16.525 ( 10.209 5.894 0.000) 11.789 16.586 ( -2.350 -1.357 0.000) 2.713 16.707 ( 1.247 0.720 0.000) 1.440 16.836 ( -1.261 -0.728 0.000) 1.456 17.427 ( -0.310 -0.179 0.000) 0.358 17.714 ( -1.142 -0.659 0.000) 1.319 17.720 ( -2.681 -1.548 0.000) 3.096 17.951 ( 2.525 1.458 0.000) 2.915 18.034 ( -0.826 -0.477 0.000) 0.954 18.099 ( -0.910 -0.525 0.000) 1.051 19.114 ( -23.967 -13.837 0.000) 27.674 19.296 ( -14.046 -8.109 0.000) 16.219 19.672 ( -4.528 -2.614 0.000) 5.229 19.904 ( 2.578 1.489 0.000) 2.977 20.791 ( 11.589 6.691 0.000) 13.381 21.446 ( -1.655 -0.956 0.000) 1.911 21.641 ( 0.580 0.335 0.000) 0.669 21.667 ( 1.870 1.080 0.000) 2.159 21.736 ( 0.492 0.284 0.000) 0.568 21.929 ( -3.046 -1.758 0.000) 3.517 22.215 ( -5.453 -3.148 0.000) 6.296 22.256 ( -3.860 -2.229 0.000) 4.457 22.316 ( 0.270 0.156 0.000) 0.312 22.770 ( 1.901 1.098 0.000) 2.195 22.894 ( 0.227 0.131 0.000) 0.262 23.114 ( 4.851 2.801 0.000) 5.602 23.471 ( -8.059 -4.653 0.000) 9.306 23.537 ( -7.818 -4.514 0.000) 9.027 23.612 ( -1.168 -0.675 0.000) 1.349 23.832 ( 0.987 0.570 0.000) 1.140 23.922 ( 5.323 3.073 0.000) 6.147 24.051 ( -1.653 -0.954 0.000) 1.909 24.450 ( 1.207 0.697 0.000) 1.394 24.500 ( -1.894 -1.094 0.000) 2.187 24.629 ( 7.512 4.337 0.000) 8.675 24.868 ( 4.220 2.436 0.000) 4.872 25.124 ( 0.824 0.476 0.000) 0.952 25.539 ( -2.654 -1.532 0.000) 3.064 25.658 ( -3.629 -2.095 0.000) 4.190 25.679 ( 1.153 0.665 0.000) 1.331 25.779 ( 4.089 2.361 0.000) 4.722 25.803 ( 2.161 1.248 0.000) 2.496 25.886 ( 0.362 0.209 0.000) 0.418 26.115 ( 2.190 1.264 0.000) 2.529 26.581 ( -7.544 -4.356 0.000) 8.711 26.846 ( 1.611 0.930 0.000) 1.860 26.929 ( 0.826 0.477 0.000) 0.954 26.963 ( 2.483 1.434 0.000) 2.868 32.101 ( 0.313 0.181 0.000) 0.361 32.144 ( -0.413 -0.239 0.000) 0.477 39.129 ( 0.612 0.354 0.000) 0.707 39.174 ( -0.369 -0.213 0.000) 0.426 39.180 ( -0.037 -0.021 0.000) 0.043 39.362 ( -0.612 -0.354 0.000) 0.707 40.139 ( 0.144 0.083 0.000) 0.167 40.313 ( 0.391 0.226 0.000) 0.452 42.292 ( 0.136 0.078 0.000) 0.157 42.301 ( 0.393 0.227 0.000) 0.453 42.324 ( 0.023 0.013 0.000) 0.027 42.422 ( 0.072 0.042 0.000) 0.083 42.431 ( -0.294 -0.170 0.000) 0.339 42.493 ( -0.617 -0.356 0.000) 0.712 43.105 ( -0.245 -0.141 0.000) 0.282 43.146 ( -0.745 -0.430 0.000) 0.861 43.299 ( 0.236 0.136 0.000) 0.272 43.406 ( 1.048 0.605 0.000) 1.210 43.428 ( 1.301 0.751 0.000) 1.502 43.567 ( -0.938 -0.542 0.000) 1.084 45.047 ( 0.547 0.316 0.000) 0.632 45.078 ( 0.812 0.469 0.000) 0.937 45.134 ( -0.511 -0.295 0.000) 0.590 45.151 ( 0.027 0.016 0.000) 0.032 45.205 ( -0.063 -0.036 0.000) 0.073 45.251 ( -1.200 -0.693 0.000) 1.386 ======================= Grid point 2 (3/26) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.623 ( 11.350 6.553 0.000) 13.106 0.725 ( 11.902 6.872 0.000) 13.743 0.881 ( -3.136 -1.811 0.000) 3.621 0.937 ( -8.965 -5.176 0.000) 10.352 1.051 ( -3.599 -2.078 0.000) 4.155 1.089 ( -8.959 -5.173 0.000) 10.345 1.287 ( 11.045 6.377 0.000) 12.753 1.324 ( 0.900 0.520 0.000) 1.039 1.384 ( 0.177 0.102 0.000) 0.204 1.506 ( 3.179 1.835 0.000) 3.671 1.593 ( -0.725 -0.418 0.000) 0.837 1.648 ( -1.762 -1.017 0.000) 2.035 1.713 ( -1.453 -0.839 0.000) 1.677 1.756 ( 1.533 0.885 0.000) 1.770 1.820 ( -2.115 -1.221 0.000) 2.443 1.859 ( -3.809 -2.199 0.000) 4.398 1.946 ( 2.147 1.240 0.000) 2.479 2.009 ( 1.232 0.711 0.000) 1.422 2.046 ( 2.610 1.507 0.000) 3.014 2.077 ( 0.274 0.158 0.000) 0.317 2.085 ( -4.943 -2.854 0.000) 5.708 2.160 ( -2.496 -1.441 0.000) 2.882 2.220 ( -5.078 -2.932 0.000) 5.864 2.252 ( -1.685 -0.973 0.000) 1.946 2.314 ( -0.130 -0.075 0.000) 0.150 2.429 ( 0.122 0.070 0.000) 0.141 2.473 ( 1.803 1.041 0.000) 2.082 2.486 ( 2.327 1.343 0.000) 2.687 2.503 ( 3.915 2.260 0.000) 4.521 2.566 ( -0.197 -0.114 0.000) 0.227 2.673 ( -2.526 -1.458 0.000) 2.917 2.719 ( -0.195 -0.113 0.000) 0.226 2.859 ( 0.614 0.354 0.000) 0.709 2.898 ( -2.835 -1.637 0.000) 3.273 2.926 ( 0.640 0.369 0.000) 0.739 2.994 ( 1.193 0.689 0.000) 1.377 3.067 ( 0.289 0.167 0.000) 0.334 3.134 ( 1.014 0.586 0.000) 1.171 3.265 ( 1.410 0.814 0.000) 1.629 3.321 ( -1.358 -0.784 0.000) 1.568 3.367 ( 1.930 1.114 0.000) 2.229 3.455 ( 1.735 1.002 0.000) 2.004 3.483 ( -0.332 -0.192 0.000) 0.384 3.490 ( 0.016 0.009 0.000) 0.018 3.563 ( 0.507 0.292 0.000) 0.585 3.598 ( 0.013 0.008 0.000) 0.015 3.650 ( 1.966 1.135 0.000) 2.270 3.738 ( -0.239 -0.138 0.000) 0.276 3.873 ( -1.513 -0.873 0.000) 1.747 3.886 ( -1.138 -0.657 0.000) 1.315 4.006 ( -0.282 -0.163 0.000) 0.326 4.041 ( 0.483 0.279 0.000) 0.557 4.062 ( -0.344 -0.199 0.000) 0.397 4.084 ( -0.129 -0.074 0.000) 0.149 4.094 ( -0.520 -0.300 0.000) 0.600 4.115 ( -0.169 -0.097 0.000) 0.195 4.147 ( 0.473 0.273 0.000) 0.546 4.167 ( 0.286 0.165 0.000) 0.331 4.203 ( 2.097 1.211 0.000) 2.421 4.311 ( -1.903 -1.099 0.000) 2.198 7.138 ( -2.356 -1.360 0.000) 2.720 7.528 ( 4.867 2.810 0.000) 5.620 7.663 ( 2.555 1.475 0.000) 2.951 7.896 ( -0.642 -0.370 0.000) 0.741 7.942 ( -2.823 -1.630 0.000) 3.259 8.059 ( -1.655 -0.956 0.000) 1.912 12.694 ( 5.176 2.988 0.000) 5.976 12.863 ( -6.067 -3.503 0.000) 7.006 13.063 ( -0.810 -0.467 0.000) 0.935 13.549 ( 4.068 2.349 0.000) 4.697 13.588 ( 5.039 2.909 0.000) 5.818 13.686 ( -2.681 -1.548 0.000) 3.096 13.701 ( -4.574 -2.641 0.000) 5.282 13.857 ( 0.634 0.366 0.000) 0.732 14.044 ( 1.145 0.661 0.000) 1.322 14.110 ( 2.609 1.506 0.000) 3.013 14.209 ( -3.377 -1.950 0.000) 3.899 14.320 ( 1.225 0.707 0.000) 1.414 14.900 ( 0.193 0.111 0.000) 0.223 14.925 ( 0.453 0.262 0.000) 0.524 15.180 ( -0.990 -0.572 0.000) 1.144 15.303 ( 0.263 0.152 0.000) 0.303 15.378 ( -1.122 -0.648 0.000) 1.295 15.446 ( 0.645 0.372 0.000) 0.744 16.081 ( 6.314 3.645 0.000) 7.291 16.155 ( 0.738 0.426 0.000) 0.852 16.337 ( 7.644 4.413 0.000) 8.826 16.466 ( 0.337 0.195 0.000) 0.389 16.544 ( -0.539 -0.311 0.000) 0.623 16.702 ( -0.987 -0.570 0.000) 1.140 16.782 ( 0.183 0.106 0.000) 0.211 17.043 ( 22.226 12.832 0.000) 25.664 17.419 ( 0.499 0.288 0.000) 0.576 17.633 ( -5.730 -3.308 0.000) 6.617 17.690 ( -0.985 -0.569 0.000) 1.137 17.979 ( -0.428 -0.247 0.000) 0.494 18.050 ( 2.247 1.297 0.000) 2.595 18.092 ( 2.875 1.660 0.000) 3.320 18.460 ( -27.523 -15.890 0.000) 31.780 18.988 ( -9.028 -5.212 0.000) 10.425 19.606 ( -1.398 -0.807 0.000) 1.614 19.952 ( 1.197 0.691 0.000) 1.382 20.996 ( 4.757 2.747 0.000) 5.493 21.454 ( 2.151 1.242 0.000) 2.484 21.662 ( 0.691 0.399 0.000) 0.798 21.698 ( -0.083 -0.048 0.000) 0.096 21.730 ( 0.310 0.179 0.000) 0.358 21.812 ( -5.474 -3.160 0.000) 6.320 22.105 ( -2.119 -1.224 0.000) 2.447 22.159 ( -2.878 -1.661 0.000) 3.323 22.380 ( 2.292 1.323 0.000) 2.647 22.821 ( 1.680 0.970 0.000) 1.940 22.912 ( 1.969 1.137 0.000) 2.274 23.186 ( -2.193 -1.266 0.000) 2.533 23.239 ( -5.011 -2.893 0.000) 5.786 23.458 ( -0.686 -0.396 0.000) 0.792 23.604 ( -0.084 -0.048 0.000) 0.097 23.830 ( -0.260 -0.150 0.000) 0.300 24.013 ( 1.031 0.595 0.000) 1.191 24.060 ( 2.029 1.171 0.000) 2.343 24.437 ( -0.700 -0.404 0.000) 0.808 24.450 ( -1.868 -1.078 0.000) 2.157 24.791 ( 4.376 2.526 0.000) 5.052 24.953 ( 2.232 1.289 0.000) 2.577 25.132 ( -0.051 -0.029 0.000) 0.058 25.505 ( -0.016 -0.009 0.000) 0.019 25.559 ( -3.509 -2.026 0.000) 4.052 25.726 ( 2.242 1.295 0.000) 2.589 25.818 ( -2.419 -1.397 0.000) 2.793 25.835 ( 0.901 0.520 0.000) 1.041 25.977 ( 7.589 4.381 0.000) 8.762 26.173 ( 1.954 1.128 0.000) 2.257 26.382 ( -8.168 -4.716 0.000) 9.431 26.886 ( 1.370 0.791 0.000) 1.582 26.944 ( 0.376 0.217 0.000) 0.434 27.001 ( 0.696 0.402 0.000) 0.804 32.110 ( 0.387 0.223 0.000) 0.446 32.132 ( -0.448 -0.259 0.000) 0.518 39.146 ( 0.795 0.459 0.000) 0.918 39.163 ( -0.628 -0.362 0.000) 0.725 39.180 ( -0.021 -0.012 0.000) 0.024 39.348 ( -0.391 -0.226 0.000) 0.451 40.142 ( 0.089 0.051 0.000) 0.103 40.322 ( 0.240 0.139 0.000) 0.277 42.294 ( 0.071 0.041 0.000) 0.082 42.313 ( 0.529 0.306 0.000) 0.611 42.322 ( -0.218 -0.126 0.000) 0.252 42.418 ( -0.267 -0.154 0.000) 0.308 42.431 ( 0.188 0.108 0.000) 0.217 42.479 ( -0.478 -0.276 0.000) 0.552 43.103 ( 0.046 0.026 0.000) 0.053 43.128 ( -0.606 -0.350 0.000) 0.700 43.303 ( 0.117 0.068 0.000) 0.135 43.432 ( 0.783 0.452 0.000) 0.904 43.458 ( 1.041 0.601 0.000) 1.202 43.542 ( -0.973 -0.561 0.000) 1.123 45.060 ( 0.478 0.276 0.000) 0.552 45.094 ( 0.311 0.179 0.000) 0.359 45.123 ( -0.245 -0.141 0.000) 0.283 45.160 ( 0.813 0.469 0.000) 0.939 45.198 ( -0.670 -0.387 0.000) 0.773 45.220 ( -0.936 -0.541 0.000) 1.081 ======================= Grid point 6 (4/26) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.518 ( 5.932 10.275 -0.843) 11.895 0.628 ( 7.383 12.788 -3.904) 15.274 0.910 ( -2.596 -4.496 5.528) 7.583 0.979 ( -6.379 -11.048 0.492) 12.767 1.097 ( 8.823 15.282 -0.343) 17.649 1.148 ( -2.411 -4.176 1.082) 4.942 1.248 ( -0.962 -1.666 -2.085) 2.837 1.303 ( -2.166 -3.752 2.157) 4.840 1.375 ( -0.952 -1.650 -2.614) 3.235 1.480 ( 0.421 0.730 -0.818) 1.175 1.612 ( 0.213 0.369 0.338) 0.544 1.660 ( -1.403 -2.430 0.045) 2.806 1.690 ( 0.213 0.368 -2.089) 2.132 1.759 ( -0.612 -1.059 2.489) 2.773 1.837 ( 0.230 0.399 5.510) 5.529 1.880 ( -1.592 -2.757 -0.533) 3.227 1.933 ( 1.922 3.329 -3.341) 5.093 1.991 ( 3.593 6.223 0.995) 7.255 2.058 ( 0.847 1.466 -1.105) 2.022 2.094 ( -0.389 -0.673 0.833) 1.139 2.117 ( -2.439 -4.225 0.279) 4.886 2.203 ( -2.210 -3.828 0.874) 4.506 2.212 ( -2.045 -3.542 0.811) 4.169 2.254 ( -1.381 -2.392 0.022) 2.763 2.319 ( -1.798 -3.114 -2.004) 4.116 2.419 ( 0.714 1.237 -2.582) 2.951 2.462 ( -1.221 -2.115 -0.677) 2.534 2.465 ( 3.786 6.557 0.942) 7.629 2.502 ( -0.467 -0.808 0.357) 0.999 2.530 ( -0.802 -1.389 -0.003) 1.604 2.683 ( -0.835 -1.446 0.515) 1.747 2.707 ( -0.189 -0.327 -0.323) 0.497 2.860 ( -0.184 -0.319 0.517) 0.635 2.910 ( 0.780 1.351 0.525) 1.646 2.957 ( -0.586 -1.016 -1.250) 1.714 3.008 ( 1.237 2.142 1.309) 2.799 3.052 ( 1.467 2.542 0.022) 2.935 3.121 ( -0.057 -0.098 1.081) 1.087 3.261 ( 0.298 0.517 -0.223) 0.637 3.306 ( -1.613 -2.795 0.499) 3.265 3.361 ( 2.252 3.900 -0.694) 4.557 3.458 ( 0.898 1.555 -0.009) 1.796 3.471 ( 0.525 0.909 0.071) 1.052 3.496 ( 0.385 0.666 1.879) 2.030 3.580 ( -0.370 -0.641 -0.509) 0.898 3.584 ( 1.734 3.003 -3.407) 4.862 3.633 ( -0.070 -0.122 0.920) 0.931 3.737 ( 0.176 0.304 -0.384) 0.521 3.887 ( -1.240 -2.147 0.166) 2.485 3.897 ( -0.708 -1.226 -0.513) 1.505 4.010 ( -0.081 -0.140 -0.200) 0.257 4.032 ( 0.191 0.331 -0.890) 0.968 4.068 ( 0.099 0.171 -0.374) 0.423 4.085 ( -0.641 -1.110 -0.317) 1.321 4.095 ( -0.245 -0.424 2.126) 2.182 4.117 ( -0.227 -0.393 1.633) 1.695 4.152 ( 0.930 1.612 -0.553) 1.941 4.173 ( 0.584 1.011 0.319) 1.210 4.175 ( 0.745 1.291 -0.248) 1.511 4.318 ( -1.531 -2.652 -0.467) 3.098 7.152 ( -2.292 -3.970 0.874) 4.667 7.505 ( 4.219 7.307 0.310) 8.443 7.641 ( 1.999 3.462 1.195) 4.173 7.900 ( -0.412 -0.714 -0.938) 1.249 7.982 ( -0.627 -1.086 1.577) 2.015 8.047 ( -2.948 -5.106 -2.007) 6.229 12.663 ( 2.928 5.072 0.071) 5.857 12.937 ( -2.470 -4.277 0.358) 4.952 13.012 ( -2.659 -4.605 -1.987) 5.676 13.529 ( 2.222 3.848 1.116) 4.581 13.565 ( 3.693 6.397 -0.754) 7.425 13.716 ( -2.727 -4.723 1.002) 5.545 13.766 ( 2.456 4.255 -1.343) 5.093 13.852 ( -0.841 -1.456 2.168) 2.744 13.996 ( -1.156 -2.003 -0.198) 2.321 14.085 ( 1.330 2.304 -2.527) 3.670 14.231 ( -1.941 -3.362 -0.136) 3.885 14.324 ( 1.552 2.688 1.094) 3.291 14.854 ( -0.821 -1.422 1.892) 2.505 14.981 ( 2.078 3.600 -0.974) 4.269 15.173 ( -1.389 -2.406 -0.993) 2.950 15.303 ( 0.164 0.284 -0.909) 0.967 15.387 ( -1.177 -2.039 -1.354) 2.716 15.433 ( 0.528 0.915 -0.991) 1.448 16.039 ( 4.625 8.010 1.250) 9.333 16.145 ( 1.223 2.118 -1.036) 2.656 16.356 ( 8.728 15.117 13.567) 22.108 16.451 ( 1.723 2.984 -1.536) 3.773 16.544 ( -0.927 -1.606 -0.386) 1.894 16.704 ( 1.618 2.802 -6.103) 6.908 16.728 ( 0.523 0.906 3.035) 3.210 16.925 ( 9.239 16.003 -0.923) 18.501 17.414 ( -1.061 -1.839 0.517) 2.185 17.676 ( -0.934 -1.618 2.107) 2.816 17.698 ( -0.568 -0.984 -0.144) 1.146 17.991 ( 0.071 0.122 2.469) 2.473 18.008 ( -1.511 -2.618 3.049) 4.293 18.082 ( 0.159 0.276 -2.589) 2.608 18.562 ( -17.475 -30.268 14.061) 37.672 19.132 ( -5.617 -9.729 -7.636) 13.584 19.725 ( 0.842 1.459 2.461) 2.983 19.829 ( -2.707 -4.689 -20.468) 21.172 20.978 ( 5.798 10.042 -8.613) 14.444 21.416 ( -0.147 -0.254 2.810) 2.825 21.668 ( -0.358 -0.621 -3.764) 3.831 21.669 ( 0.389 0.673 5.838) 5.890 21.745 ( -0.063 -0.108 -1.732) 1.736 21.807 ( -5.047 -8.741 -3.389) 10.647 22.162 ( -1.103 -1.910 0.299) 2.226 22.183 ( -2.101 -3.638 0.663) 4.253 22.355 ( 2.155 3.733 2.136) 4.810 22.828 ( 2.502 4.333 -0.873) 5.079 22.891 ( -0.059 -0.102 0.925) 0.932 23.195 ( 1.135 1.966 -1.640) 2.800 23.293 ( -5.794 -10.036 -0.214) 11.591 23.438 ( -1.040 -1.801 -4.842) 5.269 23.572 ( -1.777 -3.077 -2.716) 4.472 23.811 ( -0.628 -1.088 4.318) 4.497 24.022 ( -0.766 -1.327 -0.630) 1.656 24.090 ( 5.070 8.782 14.311) 17.539 24.432 ( -0.984 -1.704 -0.258) 1.984 24.469 ( -1.319 -2.284 0.725) 2.735 24.762 ( 4.199 7.272 -2.297) 8.706 24.924 ( 1.219 2.112 -0.076) 2.439 25.137 ( 0.280 0.486 -0.061) 0.564 25.508 ( -0.156 -0.270 3.549) 3.563 25.631 ( -1.533 -2.655 0.737) 3.153 25.678 ( -0.633 -1.097 7.014) 7.128 25.782 ( 1.373 2.378 1.658) 3.208 25.868 ( 2.520 4.364 3.105) 5.919 25.975 ( 2.787 4.827 -1.138) 5.689 26.117 ( 0.303 0.524 -7.023) 7.049 26.431 ( -5.725 -9.917 4.205) 12.198 26.875 ( 0.996 1.725 -4.847) 5.240 26.945 ( 0.624 1.080 -3.905) 4.100 26.994 ( 0.561 0.971 -1.761) 2.088 32.108 ( 0.270 0.468 0.033) 0.541 32.135 ( -0.324 -0.561 0.026) 0.648 39.140 ( 0.346 0.600 -0.037) 0.694 39.162 ( -0.344 -0.596 -0.075) 0.692 39.199 ( 0.854 1.479 0.095) 1.710 39.338 ( -1.051 -1.820 0.007) 2.101 40.141 ( 0.077 0.133 0.051) 0.162 40.320 ( 0.211 0.366 0.072) 0.429 42.297 ( 0.179 0.310 -1.061) 1.120 42.307 ( 0.210 0.364 0.632) 0.759 42.324 ( -0.087 -0.150 0.622) 0.646 42.424 ( -0.160 -0.278 -0.290) 0.432 42.425 ( 0.085 0.147 -0.041) 0.174 42.482 ( -0.382 -0.662 0.014) 0.765 43.103 ( 0.020 0.034 0.131) 0.137 43.132 ( -0.512 -0.887 0.251) 1.055 43.299 ( -0.020 -0.035 0.317) 0.320 43.426 ( 0.922 1.596 -0.157) 1.850 43.463 ( 1.064 1.842 -0.295) 2.148 43.541 ( -1.088 -1.884 -0.252) 2.191 45.060 ( 0.544 0.941 -0.530) 1.209 45.090 ( 0.346 0.600 -0.149) 0.708 45.121 ( -0.506 -0.876 -0.524) 1.140 45.157 ( 0.400 0.692 0.298) 0.853 45.204 ( -0.066 -0.115 0.789) 0.800 45.225 ( -0.957 -1.658 0.148) 1.920 ======================= Grid point 7 (5/26) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.686 ( 0.673 -1.165 -2.593) 2.922 0.697 ( 2.416 -4.185 -3.500) 5.966 0.833 ( 1.498 -2.594 1.836) 3.514 0.963 ( -2.332 4.039 2.882) 5.482 1.015 ( -1.520 2.632 0.430) 3.070 1.110 ( -1.607 2.783 2.817) 4.274 1.256 ( 2.101 -3.639 -0.613) 4.246 1.308 ( 2.555 -4.426 0.477) 5.133 1.472 ( -2.528 4.379 -0.408) 5.072 1.545 ( 0.144 -0.250 -3.890) 3.901 1.584 ( -1.363 2.360 -0.168) 2.730 1.681 ( 0.327 -0.566 -0.901) 1.113 1.698 ( -2.053 3.555 1.832) 4.495 1.742 ( 0.578 -1.001 1.001) 1.529 1.816 ( 0.732 -1.269 -0.328) 1.501 1.850 ( -2.223 3.850 2.335) 5.021 1.923 ( 1.634 -2.830 1.503) 3.597 2.008 ( -1.078 1.867 0.205) 2.165 2.035 ( 3.170 -5.490 1.879) 6.612 2.113 ( -1.077 1.866 -1.959) 2.912 2.114 ( 0.457 -0.791 1.975) 2.176 2.153 ( -1.639 2.839 -0.384) 3.301 2.173 ( -1.525 2.641 1.437) 3.371 2.221 ( 0.839 -1.452 0.057) 1.678 2.272 ( 2.311 -4.003 -4.072) 6.160 2.412 ( 1.673 -2.897 -1.113) 3.526 2.425 ( 1.998 -3.461 -0.253) 4.004 2.519 ( -0.053 0.091 0.922) 0.928 2.520 ( -0.345 0.598 -0.257) 0.737 2.595 ( -0.967 1.675 -1.508) 2.453 2.654 ( -0.377 0.654 -0.653) 0.998 2.693 ( -0.882 1.527 0.580) 1.856 2.815 ( 2.628 -4.551 -0.102) 5.257 2.921 ( 0.252 -0.436 0.713) 0.873 2.959 ( -1.785 3.092 0.261) 3.580 3.043 ( -2.309 4.000 0.478) 4.643 3.092 ( -0.933 1.616 0.966) 2.102 3.131 ( 0.564 -0.977 1.380) 1.782 3.257 ( 0.969 -1.679 -0.146) 1.944 3.260 ( 1.620 -2.806 0.037) 3.240 3.431 ( -1.894 3.281 -0.545) 3.828 3.460 ( -0.110 0.191 0.915) 0.941 3.480 ( 0.193 -0.335 0.251) 0.461 3.513 ( -0.801 1.388 0.299) 1.630 3.571 ( -0.137 0.236 -0.839) 0.882 3.596 ( 0.380 -0.658 -1.167) 1.393 3.665 ( -0.501 0.867 -0.792) 1.276 3.720 ( 0.877 -1.519 -0.716) 1.895 3.870 ( -0.229 0.397 -0.251) 0.523 3.879 ( 0.037 -0.064 -0.329) 0.337 4.007 ( -0.096 0.166 0.133) 0.233 4.036 ( 0.221 -0.384 -1.285) 1.359 4.062 ( -0.045 0.078 0.086) 0.125 4.073 ( 0.481 -0.833 0.263) 0.997 4.094 ( -0.314 0.544 1.762) 1.871 4.111 ( 0.267 -0.463 1.379) 1.479 4.167 ( 0.036 -0.063 0.317) 0.325 4.178 ( -1.145 1.983 0.021) 2.290 4.218 ( -0.219 0.380 -0.468) 0.641 4.272 ( 1.310 -2.270 -0.660) 2.703 7.109 ( 0.628 -1.089 1.098) 1.669 7.609 ( -2.344 4.061 1.384) 4.889 7.675 ( 0.280 -0.485 1.918) 1.998 7.900 ( -0.556 0.963 -2.197) 2.462 7.935 ( -0.444 0.769 -0.520) 1.029 7.998 ( 2.473 -4.284 -0.422) 4.964 12.756 ( -0.973 1.685 0.902) 2.145 12.844 ( -1.637 2.835 -1.113) 3.458 12.971 ( 3.892 -6.741 -1.444) 7.916 13.587 ( -0.641 1.111 1.307) 1.831 13.642 ( 1.162 -2.012 1.340) 2.682 13.667 ( -1.114 1.930 -1.280) 2.570 13.762 ( -5.027 8.708 0.405) 10.063 13.872 ( -0.186 0.322 -1.114) 1.175 13.966 ( 3.974 -6.883 0.496) 7.963 14.134 ( -0.288 0.499 -1.062) 1.208 14.171 ( 0.689 -1.193 -0.777) 1.581 14.353 ( -0.846 1.465 1.140) 2.040 14.840 ( 1.164 -2.016 1.756) 2.916 15.024 ( -2.996 5.189 -1.589) 6.199 15.137 ( 1.948 -3.375 -0.821) 3.982 15.315 ( -0.617 1.069 -1.242) 1.751 15.357 ( 0.828 -1.434 -1.620) 2.317 15.444 ( 0.100 -0.172 -1.007) 1.026 16.144 ( -0.943 1.633 0.220) 1.898 16.160 ( -0.370 0.641 -0.635) 0.975 16.472 ( -0.806 1.395 5.349) 5.586 16.489 ( -1.064 1.843 -3.455) 4.058 16.609 ( -5.548 9.609 3.547) 11.649 16.723 ( 2.388 -4.135 -0.578) 4.810 16.728 ( -2.537 4.394 9.315) 10.607 17.246 ( -1.628 2.820 1.420) 3.552 17.330 ( 5.247 -9.088 2.751) 10.849 17.655 ( -4.126 7.147 1.290) 8.352 17.691 ( -0.360 0.624 -0.491) 0.872 17.925 ( 2.769 -4.797 8.749) 10.355 17.966 ( 5.149 -8.918 12.292) 16.036 18.136 ( 0.199 -0.345 -3.504) 3.526 18.186 ( 1.513 -2.621 -0.549) 3.075 19.008 ( -2.819 4.882 -23.097) 23.775 19.676 ( -3.072 5.321 -6.476) 8.927 19.825 ( 5.929 -10.270 -4.422) 12.656 21.096 ( -3.221 5.578 -6.947) 9.474 21.456 ( 0.226 -0.391 0.406) 0.607 21.583 ( 4.589 -7.948 -3.486) 9.817 21.677 ( 0.535 -0.926 6.203) 6.295 21.733 ( 0.056 -0.097 -3.159) 3.161 21.740 ( 0.157 -0.273 -1.335) 1.372 22.143 ( -1.098 1.901 0.237) 2.208 22.147 ( -0.240 0.416 -1.573) 1.645 22.403 ( -0.515 0.892 4.279) 4.401 22.873 ( -1.925 3.334 -0.046) 3.849 22.931 ( -0.496 0.859 -1.241) 1.589 23.077 ( 3.695 -6.399 -3.070) 8.002 23.277 ( -2.319 4.017 -0.631) 4.681 23.443 ( 0.284 -0.493 -1.447) 1.555 23.522 ( 3.245 -5.620 -4.029) 7.638 23.800 ( 0.607 -1.051 3.236) 3.456 24.005 ( 0.484 -0.839 -0.705) 1.198 24.192 ( -3.958 6.855 14.905) 16.876 24.423 ( 0.524 -0.907 0.812) 1.326 24.423 ( 0.719 -1.245 0.943) 1.719 24.852 ( -1.872 3.242 -1.248) 3.946 24.937 ( 1.389 -2.405 -0.982) 2.945 25.140 ( -0.250 0.434 -0.028) 0.502 25.537 ( -1.317 2.282 3.665) 4.514 25.559 ( -1.169 2.025 4.293) 4.888 25.674 ( 2.984 -5.169 7.725) 9.763 25.837 ( -1.908 3.305 -0.536) 3.853 25.882 ( -1.273 2.205 -0.054) 2.547 26.077 ( -2.476 4.289 3.398) 6.006 26.147 ( 1.461 -2.530 -8.204) 8.709 26.261 ( 3.440 -5.958 7.125) 9.904 26.896 ( -0.057 0.099 -8.165) 8.166 26.963 ( -0.841 1.456 -3.316) 3.718 26.998 ( 0.441 -0.764 -3.251) 3.369 32.116 ( -0.172 0.298 0.044) 0.347 32.126 ( 0.185 -0.320 0.043) 0.372 39.149 ( 0.049 -0.085 -0.092) 0.134 39.153 ( 0.095 -0.164 -0.080) 0.205 39.221 ( -1.896 3.284 0.098) 3.793 39.311 ( 1.771 -3.068 0.051) 3.543 40.143 ( -0.017 0.030 0.082) 0.089 40.324 ( -0.052 0.090 0.091) 0.138 42.300 ( -0.249 0.431 -0.934) 1.058 42.315 ( 0.109 -0.188 0.356) 0.417 42.318 ( 0.097 -0.169 0.723) 0.749 42.420 ( -0.187 0.324 -0.231) 0.440 42.429 ( 0.180 -0.312 -0.177) 0.402 42.474 ( 0.090 -0.156 0.049) 0.187 43.106 ( -0.177 0.306 0.239) 0.427 43.119 ( 0.284 -0.491 0.291) 0.637 43.299 ( 0.162 -0.280 0.360) 0.484 43.454 ( -0.930 1.611 0.056) 1.861 43.481 ( -0.610 1.056 -0.695) 1.403 43.513 ( 1.141 -1.976 -0.190) 2.289 45.074 ( -0.572 0.992 -0.485) 1.243 45.096 ( -0.029 0.051 -0.661) 0.663 45.108 ( 0.639 -1.107 -0.580) 1.404 45.175 ( -0.389 0.673 0.421) 0.884 45.193 ( -0.001 0.002 0.620) 0.620 45.206 ( 0.443 -0.768 0.700) 1.130 ======================= Grid point 31 (6/26) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.360 ( -0.000 -0.000 18.195) 18.195 0.360 ( 0.000 0.000 18.195) 18.195 0.781 ( 0.000 -0.000 39.337) 39.337 1.161 ( 0.000 -0.000 -0.457) 0.457 1.161 ( 0.000 -0.000 -0.457) 0.457 1.304 ( 0.000 0.000 -2.683) 2.683 1.304 ( 0.000 -0.000 -2.683) 2.683 1.378 ( 0.000 0.000 2.185) 2.185 1.528 ( 0.000 0.000 1.234) 1.234 1.528 ( 0.000 -0.000 1.234) 1.234 1.690 ( 0.000 0.000 -2.708) 2.708 1.713 ( 0.000 -0.000 -0.638) 0.638 1.713 ( 0.000 0.000 -0.638) 0.638 1.803 ( 0.000 0.000 -3.206) 3.206 1.821 ( 0.000 0.000 -0.145) 0.145 1.839 ( -0.000 0.000 -1.542) 1.542 1.839 ( -0.000 -0.000 -1.542) 1.542 1.943 ( 0.000 0.000 0.049) 0.049 1.943 ( 0.000 -0.000 0.049) 0.049 2.085 ( 0.000 0.000 4.644) 4.644 2.139 ( 0.000 0.000 -3.028) 3.028 2.139 ( 0.000 -0.000 -3.028) 3.028 2.153 ( 0.000 0.000 6.331) 6.331 2.328 ( 0.000 0.000 1.340) 1.340 2.335 ( 0.000 0.000 -1.045) 1.045 2.335 ( 0.000 -0.000 -1.045) 1.045 2.459 ( 0.000 0.000 -0.967) 0.967 2.459 ( 0.000 -0.000 -0.967) 0.967 2.633 ( 0.000 0.000 0.919) 0.919 2.679 ( 0.000 0.000 1.984) 1.984 2.679 ( 0.000 -0.000 1.984) 1.984 2.796 ( 0.000 0.000 -0.895) 0.895 2.834 ( 0.000 0.000 9.593) 9.593 2.834 ( 0.000 -0.000 9.593) 9.593 2.967 ( 0.000 0.000 -1.253) 1.253 2.967 ( 0.000 -0.000 -1.253) 1.253 3.149 ( 0.000 0.000 1.741) 1.741 3.149 ( 0.000 -0.000 1.741) 1.741 3.205 ( 0.000 -0.000 0.916) 0.916 3.282 ( 0.000 0.000 -12.653) 12.653 3.324 ( 0.000 0.000 0.717) 0.717 3.324 ( 0.000 -0.000 0.717) 0.717 3.415 ( -0.000 -0.000 0.655) 0.655 3.415 ( 0.000 0.000 0.655) 0.655 3.453 ( 0.000 0.000 -1.935) 1.935 3.605 ( 0.000 0.000 -2.097) 2.097 3.684 ( 0.000 0.000 -1.076) 1.076 3.724 ( 0.000 -0.000 5.356) 5.356 3.913 ( 0.000 0.000 -3.610) 3.610 3.978 ( 0.000 0.000 -0.585) 0.585 3.978 ( 0.000 -0.000 -0.585) 0.585 3.994 ( 0.000 0.000 -0.676) 0.676 4.020 ( 0.000 0.000 -0.656) 0.656 4.020 ( 0.000 -0.000 -0.656) 0.656 4.112 ( -0.000 -0.000 -1.383) 1.383 4.112 ( 0.000 -0.000 -1.383) 1.383 4.144 ( 0.000 0.000 -0.028) 0.028 4.144 ( 0.000 -0.000 -0.028) 0.028 4.175 ( 0.000 0.000 2.658) 2.658 4.472 ( 0.000 0.000 -1.635) 1.635 7.365 ( 0.000 0.000 3.757) 3.757 7.365 ( 0.000 0.000 3.757) 3.757 7.534 ( 0.000 0.000 1.874) 1.874 7.892 ( 0.000 0.000 -2.233) 2.233 7.996 ( -0.000 0.000 -2.900) 2.900 7.996 ( 0.000 -0.000 -2.900) 2.900 12.607 ( 0.000 -0.000 5.489) 5.489 13.075 ( -0.000 0.000 1.128) 1.128 13.075 ( -0.000 -0.000 1.128) 1.128 13.378 ( 0.000 0.000 -1.706) 1.706 13.378 ( 0.000 -0.000 -1.706) 1.706 13.668 ( 0.000 0.000 -0.336) 0.336 13.668 ( 0.000 -0.000 -0.336) 0.336 13.825 ( 0.000 0.000 -9.063) 9.063 13.957 ( 0.000 0.000 -5.526) 5.526 13.957 ( 0.000 -0.000 -5.526) 5.526 14.330 ( 0.000 0.000 2.371) 2.371 14.463 ( 0.000 0.000 0.431) 0.431 14.897 ( 0.000 -0.000 0.805) 0.805 14.897 ( -0.000 -0.000 0.805) 0.805 15.158 ( 0.000 -0.000 -2.821) 2.821 15.158 ( 0.000 -0.000 -2.821) 2.821 15.390 ( 0.000 0.000 -6.180) 6.180 15.794 ( -0.000 0.000 -7.666) 7.666 15.936 ( 0.000 0.000 10.539) 10.539 15.936 ( 0.000 -0.000 10.539) 10.539 16.087 ( 0.000 0.000 8.252) 8.252 16.087 ( 0.000 -0.000 8.252) 8.252 16.475 ( 0.000 0.000 0.077) 0.077 16.612 ( 0.000 0.000 -1.043) 1.043 16.648 ( 0.000 0.000 -2.800) 2.800 16.648 ( -0.000 -0.000 -2.800) 2.800 17.503 ( 0.000 -0.000 6.742) 6.742 17.503 ( 0.000 -0.000 6.742) 6.742 17.811 ( 0.000 0.000 8.010) 8.010 18.059 ( 0.000 -0.000 1.199) 1.199 18.059 ( 0.000 -0.000 1.199) 1.199 18.127 ( 0.000 0.000 1.275) 1.275 19.410 ( 0.000 0.000 0.766) 0.766 19.458 ( 0.000 0.000 -27.816) 27.816 19.458 ( 0.000 -0.000 -27.816) 27.816 20.381 ( 0.000 0.000 -15.359) 15.359 20.760 ( 0.000 -0.000 12.238) 12.238 20.760 ( 0.000 -0.000 12.238) 12.238 21.710 ( 0.000 0.000 5.242) 5.242 21.710 ( 0.000 0.000 5.242) 5.242 21.965 ( -0.000 0.000 1.817) 1.817 21.965 ( 0.000 -0.000 1.817) 1.817 22.114 ( 0.000 0.000 22.095) 22.095 22.367 ( -0.000 0.000 1.438) 1.438 22.367 ( 0.000 -0.000 1.438) 1.438 22.917 ( 0.000 0.000 2.737) 2.737 23.049 ( 0.000 0.000 0.637) 0.637 23.049 ( -0.000 -0.000 0.637) 0.637 23.505 ( 0.000 -0.000 -8.579) 8.579 23.505 ( 0.000 -0.000 -8.579) 8.579 23.794 ( 0.000 -0.000 1.218) 1.218 23.797 ( 0.000 -0.000 6.794) 6.794 24.164 ( 0.000 0.000 6.433) 6.433 24.237 ( 0.000 0.000 5.458) 5.458 24.406 ( -0.000 0.000 4.301) 4.301 24.406 ( -0.000 0.000 4.301) 4.301 24.593 ( 0.000 -0.000 2.833) 2.833 24.593 ( 0.000 -0.000 2.833) 2.833 25.130 ( -0.000 0.000 1.998) 1.998 25.130 ( 0.000 -0.000 1.998) 1.998 25.499 ( 0.000 -0.000 -10.286) 10.286 25.499 ( 0.000 -0.000 -10.286) 10.286 25.906 ( 0.000 0.000 5.263) 5.263 26.005 ( 0.000 -0.000 13.878) 13.878 26.005 ( 0.000 -0.000 13.878) 13.878 26.024 ( 0.000 0.000 4.839) 4.839 26.889 ( 0.000 0.000 -2.884) 2.884 26.889 ( 0.000 0.000 -2.884) 2.884 26.966 ( 0.000 0.000 14.898) 14.898 27.647 ( 0.000 0.000 6.658) 6.658 32.047 ( 0.000 0.000 -10.254) 10.254 32.074 ( 0.000 0.000 -9.815) 9.815 39.121 ( 0.000 0.000 0.003) 0.003 39.121 ( 0.000 -0.000 0.003) 0.003 39.175 ( 0.000 0.000 -0.564) 0.564 39.175 ( 0.000 -0.000 -0.564) 0.564 40.145 ( 0.000 0.000 0.807) 0.807 40.343 ( 0.000 0.000 -1.601) 1.601 42.321 ( 0.000 -0.000 2.326) 2.326 42.321 ( 0.000 -0.000 2.326) 2.326 42.431 ( 0.000 0.000 0.936) 0.936 42.431 ( 0.000 0.000 0.936) 0.936 42.515 ( 0.000 0.000 1.437) 1.437 42.822 ( 0.000 0.000 -2.092) 2.092 43.119 ( 0.000 0.000 0.984) 0.984 43.263 ( 0.000 -0.000 -0.548) 0.548 43.305 ( 0.000 0.000 1.006) 1.006 43.305 ( 0.000 0.000 1.006) 1.006 43.407 ( 0.000 0.000 -0.261) 0.261 43.407 ( -0.000 -0.000 -0.261) 0.261 45.048 ( 0.000 0.000 0.865) 0.865 45.048 ( 0.000 0.000 0.865) 0.865 45.139 ( 0.000 0.000 -0.119) 0.119 45.139 ( -0.000 -0.000 -0.119) 0.119 45.190 ( 0.000 0.000 1.177) 1.177 45.267 ( 0.000 -0.000 0.161) 0.161 ======================= Grid point 32 (7/26) ======================= q-point: ( 0.20 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.461 ( 7.585 3.905 12.205) 14.891 0.502 ( 7.155 6.796 14.661) 17.672 0.947 ( 12.311 7.223 20.731) 25.169 1.103 ( -4.034 -3.490 2.970) 6.105 1.157 ( -3.429 -1.109 0.169) 3.608 1.198 ( -6.883 -1.619 0.140) 7.072 1.284 ( -0.645 -1.713 -1.048) 2.109 1.346 ( -2.336 -0.311 0.685) 2.454 1.479 ( -3.439 -3.748 3.077) 5.945 1.522 ( -0.381 -2.947 2.385) 3.810 1.619 ( -1.944 -2.444 -3.111) 4.408 1.678 ( -1.737 -0.488 0.095) 1.807 1.698 ( -1.937 -1.356 -1.453) 2.775 1.753 ( -3.130 2.417 -1.179) 4.127 1.805 ( -0.496 3.162 -1.801) 3.672 1.850 ( 1.722 0.044 -2.573) 3.097 1.900 ( 0.191 3.063 -0.533) 3.115 1.957 ( 1.956 -3.770 0.281) 4.256 1.990 ( 1.056 0.936 -1.408) 1.994 2.069 ( 0.669 1.174 0.605) 1.480 2.134 ( 1.521 2.328 -1.180) 3.021 2.213 ( 3.294 -0.779 -0.090) 3.386 2.244 ( 5.122 1.428 -0.843) 5.384 2.320 ( -2.368 -0.153 1.217) 2.667 2.335 ( -0.580 0.262 1.236) 1.390 2.360 ( 1.782 -0.222 0.093) 1.799 2.456 ( -0.869 0.584 -1.423) 1.767 2.470 ( -0.051 1.147 -0.166) 1.160 2.549 ( -4.103 -4.034 2.797) 6.398 2.618 ( -0.599 -3.132 1.716) 3.621 2.712 ( -1.283 1.836 1.534) 2.715 2.744 ( -3.702 -1.430 3.531) 5.312 2.865 ( 0.543 2.003 4.499) 4.955 2.898 ( 4.189 1.117 2.055) 4.798 2.945 ( 0.879 -1.072 -0.184) 1.399 3.032 ( 2.055 2.020 1.895) 3.449 3.045 ( -5.148 -0.996 -1.272) 5.396 3.140 ( 0.170 -1.135 1.462) 1.859 3.228 ( 1.755 0.416 0.351) 1.837 3.304 ( -0.304 2.479 -3.484) 4.287 3.337 ( 1.070 -0.267 0.502) 1.212 3.395 ( 2.865 1.406 -3.029) 4.400 3.423 ( 1.192 -0.030 -0.207) 1.210 3.442 ( 3.203 1.218 -2.368) 4.166 3.504 ( 2.215 1.276 -2.061) 3.284 3.599 ( -0.289 -0.346 -1.276) 1.353 3.690 ( 0.234 -0.148 -1.767) 1.789 3.701 ( -0.670 -0.373 4.396) 4.463 3.883 ( -1.849 -0.828 -2.858) 3.503 3.929 ( -2.074 -1.878 0.117) 2.800 4.001 ( 0.949 0.416 -0.655) 1.226 4.007 ( 1.106 -0.275 -0.998) 1.515 4.037 ( 1.052 1.196 -1.000) 1.881 4.068 ( 0.891 0.796 -1.712) 2.088 4.108 ( -0.119 0.242 -1.052) 1.086 4.117 ( 0.031 1.067 -0.551) 1.202 4.144 ( 0.102 0.277 0.215) 0.366 4.161 ( 0.797 0.075 0.915) 1.216 4.172 ( 0.318 0.210 1.153) 1.214 4.400 ( -3.970 -2.517 1.170) 4.844 7.275 ( -5.909 -2.274 3.875) 7.423 7.423 ( 4.845 2.435 3.063) 6.228 7.592 ( 3.767 3.247 2.394) 5.519 7.894 ( 0.367 -0.342 -1.725) 1.796 7.969 ( -3.167 0.473 -3.386) 4.661 8.047 ( 1.810 -1.557 -5.196) 5.718 12.642 ( 3.006 1.698 5.162) 6.210 13.015 ( -4.992 -2.312 1.492) 5.700 13.082 ( 0.700 -2.089 -0.026) 2.203 13.423 ( 3.164 2.494 -2.804) 4.908 13.451 ( 4.913 2.826 -1.936) 5.989 13.681 ( 0.934 -0.543 -1.924) 2.207 13.735 ( -4.373 -0.948 -7.214) 8.489 13.754 ( 3.455 2.928 -3.670) 5.829 13.961 ( 0.638 0.019 -5.502) 5.539 14.056 ( 5.262 1.856 -5.221) 7.642 14.302 ( -2.319 -1.384 2.292) 3.542 14.334 ( -5.791 -3.310 4.350) 7.963 14.885 ( -1.485 3.284 0.296) 3.616 14.925 ( 1.658 -1.040 1.183) 2.287 15.155 ( 0.806 -2.179 -3.846) 4.493 15.229 ( 2.583 2.816 -5.300) 6.534 15.376 ( -0.306 -1.622 -4.962) 5.230 15.489 ( -6.529 -6.671 2.901) 9.774 15.978 ( 2.612 5.147 7.527) 9.485 16.082 ( 2.510 2.652 0.988) 3.782 16.164 ( 2.557 12.716 0.832) 12.997 16.391 ( 10.234 3.611 4.600) 11.787 16.559 ( 7.613 -1.575 0.225) 7.778 16.576 ( 6.776 -1.388 1.679) 7.118 16.686 ( 1.492 4.437 -3.018) 5.570 16.740 ( 4.561 2.481 -2.474) 5.752 17.504 ( -0.115 0.125 6.887) 6.889 17.584 ( 2.904 4.114 -0.527) 5.063 17.794 ( -1.532 -0.731 7.338) 7.531 17.999 ( -1.978 -2.786 1.321) 3.664 18.059 ( -0.887 1.623 2.069) 2.775 18.173 ( 1.690 0.144 3.624) 4.001 18.875 ( -37.827 4.041 -24.407) 45.199 19.402 ( 0.425 -22.431 -6.586) 23.382 19.670 ( -11.671 1.748 7.859) 14.179 19.889 ( 4.934 -9.310 -6.442) 12.350 20.808 ( 15.659 -12.534 1.760) 20.135 21.205 ( 7.158 15.143 -8.495) 18.781 21.642 ( -3.679 -1.662 -0.726) 4.102 21.757 ( 1.583 0.339 5.881) 6.099 21.870 ( -3.935 -2.483 7.567) 8.883 21.933 ( -0.560 -5.150 3.335) 6.161 22.222 ( -1.221 3.124 7.345) 8.075 22.277 ( -4.673 -2.125 3.373) 6.143 22.399 ( 3.296 2.893 7.172) 8.407 22.914 ( -0.892 0.828 2.035) 2.371 22.998 ( -1.241 -2.462 9.031) 9.442 23.126 ( 5.257 2.600 1.157) 5.978 23.418 ( -4.646 -3.070 -3.845) 6.768 23.485 ( 1.523 -5.350 -7.256) 9.143 23.725 ( -6.602 -4.856 12.201) 14.698 23.849 ( -0.056 2.991 -0.225) 3.000 24.049 ( -6.765 3.750 6.937) 10.390 24.127 ( -4.197 7.023 10.218) 13.090 24.464 ( 0.536 -0.302 1.148) 1.302 24.490 ( -0.340 -1.150 -0.322) 1.242 24.640 ( 11.565 -1.725 -0.452) 11.702 24.784 ( 5.802 8.072 -3.490) 10.536 25.139 ( 0.521 0.244 1.540) 1.644 25.318 ( 9.112 7.107 -6.666) 13.340 25.478 ( -2.420 2.080 -9.922) 10.422 25.540 ( 2.885 1.252 -9.350) 9.865 25.874 ( -1.398 0.029 5.575) 5.748 25.947 ( -4.895 2.646 8.373) 10.053 26.043 ( 1.969 -0.313 13.403) 13.550 26.074 ( 5.063 -0.937 4.891) 7.102 26.751 ( -13.494 -1.661 -3.007) 13.925 26.921 ( 3.183 -4.967 1.353) 6.052 27.015 ( 4.277 0.667 14.630) 15.257 27.310 ( -11.475 -9.358 25.962) 29.887 32.031 ( -1.552 -0.866 -8.379) 8.566 32.042 ( -0.422 -0.222 -10.273) 10.285 39.128 ( 0.535 0.350 -0.073) 0.643 39.168 ( -0.138 -0.294 -0.601) 0.683 39.174 ( -0.152 0.167 -0.590) 0.631 39.240 ( 4.766 2.676 -6.180) 8.251 40.146 ( 0.096 0.098 0.767) 0.779 40.323 ( -0.874 -0.450 -0.436) 1.076 42.318 ( 0.062 -0.217 2.223) 2.234 42.331 ( 0.571 0.418 2.613) 2.707 42.423 ( -0.861 -0.396 1.683) 1.932 42.433 ( 0.090 0.134 0.980) 0.993 42.507 ( -0.665 -0.379 1.356) 1.557 42.544 ( -10.111 -5.949 10.111) 15.488 43.116 ( -0.190 -0.021 1.080) 1.097 43.165 ( -1.634 -0.617 1.614) 2.379 43.308 ( -0.154 0.551 0.876) 1.046 43.399 ( 1.368 0.359 -0.674) 1.566 43.425 ( 1.342 0.535 -0.343) 1.485 43.504 ( 3.081 1.367 -4.304) 5.466 45.054 ( 0.946 -0.377 0.648) 1.207 45.072 ( 0.980 0.973 0.086) 1.384 45.131 ( -0.211 -0.950 -0.237) 1.002 45.154 ( 0.363 0.780 0.058) 0.862 45.196 ( 0.009 0.740 0.174) 0.760 45.253 ( -1.188 -0.609 0.232) 1.355 ======================= Grid point 33 (8/26) ======================= q-point: ( 0.40 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.665 ( 10.565 2.109 2.059) 10.968 0.715 ( 7.781 4.255 5.877) 10.638 0.921 ( -5.414 -2.760 0.087) 6.077 0.972 ( -7.843 -1.567 4.794) 9.325 1.046 ( -4.613 0.306 3.628) 5.877 1.150 ( -8.161 -2.336 2.702) 8.909 1.331 ( 1.129 1.768 0.572) 2.175 1.349 ( 1.542 0.344 2.798) 3.213 1.426 ( 3.409 -1.868 4.625) 6.042 1.538 ( 6.587 1.019 3.310) 7.442 1.608 ( 1.117 0.882 0.204) 1.438 1.644 ( -1.161 -0.381 -0.574) 1.350 1.684 ( 0.817 -0.830 0.900) 1.472 1.751 ( 0.202 3.366 -0.733) 3.450 1.788 ( -1.374 0.587 -2.420) 2.844 1.887 ( -0.300 -0.944 -1.863) 2.110 1.933 ( -1.922 3.047 1.012) 3.742 1.980 ( 2.026 0.219 -1.247) 2.389 2.019 ( 0.361 2.419 -3.161) 3.997 2.078 ( 1.829 -1.872 0.422) 2.651 2.107 ( -5.725 -0.657 3.887) 6.951 2.202 ( -3.312 -2.983 -0.238) 4.464 2.237 ( -1.614 0.037 3.096) 3.491 2.262 ( -1.444 -2.394 2.165) 3.536 2.339 ( 0.353 -1.602 0.965) 1.904 2.408 ( 3.529 0.475 -4.756) 5.942 2.461 ( -0.028 0.615 1.438) 1.564 2.483 ( 2.324 -0.330 0.500) 2.400 2.503 ( 1.265 0.916 0.432) 1.620 2.589 ( -3.594 -2.647 2.152) 4.956 2.650 ( 1.115 -1.038 -0.489) 1.600 2.759 ( 0.247 3.251 3.235) 4.593 2.845 ( -4.851 -0.589 -1.679) 5.167 2.902 ( 0.974 -2.773 1.871) 3.484 2.966 ( 2.069 1.508 0.243) 2.572 3.004 ( -1.511 1.135 1.870) 2.658 3.085 ( 0.374 1.445 2.329) 2.766 3.168 ( 1.917 1.427 3.616) 4.334 3.252 ( 0.948 0.963 -2.257) 2.631 3.296 ( -2.142 -0.006 -1.619) 2.685 3.362 ( 1.809 -0.573 -0.501) 1.963 3.439 ( 0.749 1.126 -1.374) 1.928 3.459 ( 1.557 0.528 -1.212) 2.042 3.490 ( 0.817 0.649 -0.645) 1.227 3.539 ( 1.990 -0.223 -2.911) 3.533 3.592 ( -0.490 -0.499 -0.208) 0.730 3.680 ( -0.039 -0.544 -2.493) 2.552 3.703 ( 0.154 -0.331 1.484) 1.528 3.857 ( -0.107 -0.287 -1.054) 1.098 3.883 ( -1.258 -1.406 -0.393) 1.927 4.005 ( -0.120 -0.261 -0.119) 0.311 4.018 ( 0.552 -0.365 -1.218) 1.387 4.057 ( 0.413 0.540 -0.418) 0.798 4.070 ( -0.326 -0.199 -0.957) 1.031 4.108 ( -0.498 0.790 -0.758) 1.203 4.125 ( -1.115 1.688 1.387) 2.453 4.152 ( 0.934 -0.752 0.390) 1.261 4.161 ( -0.285 0.293 -0.321) 0.520 4.211 ( 2.150 1.122 0.617) 2.503 4.322 ( -2.298 -1.807 0.408) 2.951 7.181 ( -2.899 -0.230 4.321) 5.209 7.544 ( 3.936 3.201 1.587) 5.316 7.674 ( 1.154 2.934 0.984) 3.302 7.894 ( 0.741 -1.596 -0.407) 1.806 7.905 ( -2.945 -0.945 -3.474) 4.652 8.029 ( -0.257 -1.975 -2.950) 3.559 12.739 ( 5.040 3.020 4.488) 7.394 12.885 ( -5.742 -3.749 2.342) 7.246 13.068 ( 0.425 -1.826 0.864) 2.064 13.509 ( 2.899 3.465 -4.110) 6.107 13.566 ( 4.404 2.198 -3.124) 5.830 13.622 ( -4.065 -0.788 -5.940) 7.241 13.676 ( -2.539 -1.808 -1.783) 3.591 13.833 ( 2.584 0.086 -1.804) 3.152 13.982 ( 0.945 0.563 -5.818) 5.921 14.140 ( 4.040 0.587 0.563) 4.121 14.227 ( -3.721 -2.470 1.760) 4.800 14.273 ( -1.094 0.866 -2.917) 3.233 14.895 ( -2.033 4.092 0.471) 4.593 14.937 ( 2.182 -2.926 0.892) 3.757 15.129 ( -0.985 -1.203 -4.444) 4.708 15.282 ( 2.336 -0.168 -3.432) 4.156 15.344 ( -0.578 -2.703 -3.939) 4.812 15.417 ( 0.350 -1.591 -2.346) 2.856 16.093 ( 3.750 3.093 1.839) 5.197 16.131 ( 0.541 0.396 -0.617) 0.911 16.336 ( -0.027 13.630 -1.529) 13.715 16.471 ( 1.935 -1.283 0.524) 2.380 16.536 ( -0.018 -1.179 -0.895) 1.480 16.719 ( 1.622 2.633 -1.924) 3.642 16.745 ( -0.821 2.577 -0.673) 2.787 17.060 ( 16.543 10.306 3.211) 19.754 17.500 ( -1.634 2.771 7.104) 7.799 17.615 ( -2.483 -0.179 -0.048) 2.490 17.754 ( -1.528 -1.112 6.208) 6.489 17.954 ( -2.177 4.049 -1.429) 4.814 18.039 ( -6.316 3.295 -0.144) 7.125 18.187 ( 2.285 -1.203 5.435) 6.017 18.338 ( -19.918 -1.028 -7.833) 21.428 19.058 ( -1.331 -23.588 4.197) 23.995 19.666 ( 4.793 -3.153 3.119) 6.530 19.875 ( 2.196 -8.726 -6.926) 11.354 20.975 ( 10.159 -4.806 -2.062) 11.426 21.387 ( 5.149 5.291 -6.374) 9.754 21.531 ( -5.606 -4.602 -9.092) 11.631 21.745 ( -2.970 0.293 3.229) 4.397 21.809 ( -0.027 -0.933 8.284) 8.337 21.886 ( 0.445 -3.230 7.032) 7.751 22.168 ( -2.193 0.608 5.409) 5.868 22.219 ( -1.327 -1.853 4.963) 5.462 22.494 ( 1.042 4.641 11.158) 12.129 22.900 ( -1.215 0.682 2.662) 3.005 23.013 ( 3.940 -0.490 9.833) 10.604 23.212 ( 2.554 -1.286 1.616) 3.285 23.284 ( -5.243 -3.970 2.507) 7.038 23.489 ( 4.027 -2.592 -2.635) 5.466 23.568 ( -5.256 -2.008 8.011) 9.790 23.846 ( -0.643 0.106 0.615) 0.896 24.034 ( 0.324 0.019 2.042) 2.068 24.170 ( -5.493 14.122 9.413) 17.838 24.444 ( -1.363 -0.228 0.278) 1.409 24.457 ( -1.462 0.167 1.253) 1.933 24.802 ( 5.331 0.653 0.182) 5.374 24.905 ( 2.830 1.524 -4.456) 5.494 25.143 ( -0.178 0.086 1.176) 1.192 25.436 ( -0.937 4.877 -5.191) 7.184 25.459 ( -1.829 1.725 -8.069) 8.452 25.598 ( -0.136 3.484 -5.400) 6.428 25.880 ( -1.133 0.420 5.111) 5.252 25.921 ( 0.367 2.899 2.748) 4.012 26.085 ( 1.264 3.562 11.695) 12.290 26.174 ( 7.316 1.037 1.809) 7.608 26.432 ( -16.351 -3.870 0.721) 16.818 26.925 ( 4.853 -7.889 1.506) 9.384 27.099 ( 4.732 -0.725 16.620) 17.296 27.182 ( -0.766 -3.763 18.815) 19.203 32.017 ( -0.083 0.011 -9.594) 9.594 32.032 ( -0.408 -0.179 -10.233) 10.242 39.143 ( 0.762 0.333 -0.247) 0.868 39.159 ( -0.451 -0.494 -0.383) 0.771 39.173 ( -0.146 0.191 -0.567) 0.616 39.296 ( 0.799 0.510 -4.406) 4.507 40.149 ( 0.024 0.123 0.703) 0.714 40.314 ( -0.103 0.027 -0.883) 0.889 42.317 ( 0.213 -0.326 2.395) 2.427 42.349 ( 0.936 0.593 3.105) 3.297 42.383 ( -2.267 -0.717 4.616) 5.193 42.431 ( -0.246 -0.382 1.285) 1.363 42.447 ( -0.296 -0.404 1.928) 1.992 42.491 ( -0.510 -0.252 1.234) 1.359 43.116 ( 0.035 0.279 1.284) 1.314 43.141 ( -0.851 -0.095 1.198) 1.472 43.310 ( -0.242 0.530 0.646) 0.870 43.424 ( 0.752 0.361 -0.750) 1.122 43.453 ( 1.347 -0.081 -0.469) 1.429 43.522 ( -0.132 -0.396 -1.855) 1.901 45.069 ( 0.889 -0.222 0.790) 1.210 45.091 ( 0.562 -0.203 -0.081) 0.602 45.118 ( -0.021 -0.813 -0.358) 0.889 45.170 ( 0.730 0.940 0.798) 1.433 45.198 ( -0.847 0.711 -0.043) 1.106 45.222 ( -1.309 -0.402 0.261) 1.394 ======================= Grid point 37 (9/26) ======================= q-point: ( 0.20 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.581 ( 3.638 6.302 6.780) 9.945 0.648 ( 4.404 7.629 8.852) 12.488 0.970 ( -2.215 -3.837 0.942) 4.529 1.003 ( -4.504 -7.801 2.361) 9.313 1.186 ( -2.230 -3.862 2.904) 5.322 1.186 ( -1.804 -3.125 0.674) 3.671 1.263 ( 3.672 6.359 7.570) 10.546 1.352 ( -1.386 -2.401 2.137) 3.500 1.384 ( 1.522 2.636 5.161) 5.991 1.477 ( 0.333 0.578 0.687) 0.958 1.623 ( 0.596 1.032 -4.186) 4.353 1.632 ( -0.963 -1.668 1.077) 2.207 1.660 ( -0.205 -0.354 0.464) 0.619 1.782 ( -0.347 -0.601 -0.114) 0.703 1.854 ( 1.256 2.175 -2.632) 3.638 1.867 ( -0.208 -0.361 -1.100) 1.176 1.941 ( -0.036 -0.062 1.040) 1.042 1.984 ( 3.793 6.570 -1.379) 7.711 2.006 ( 1.327 2.298 -0.954) 2.820 2.107 ( 0.106 0.183 0.587) 0.624 2.121 ( -1.194 -2.069 -0.836) 2.531 2.225 ( -1.518 -2.629 2.068) 3.673 2.238 ( 0.415 0.718 1.388) 1.617 2.299 ( -2.179 -3.775 0.208) 4.364 2.299 ( -2.735 -4.737 1.987) 5.819 2.369 ( 1.932 3.346 -2.798) 4.770 2.449 ( -1.949 -3.375 0.135) 3.900 2.460 ( -0.824 -1.428 0.377) 1.691 2.507 ( 0.637 1.103 0.993) 1.615 2.588 ( 0.713 1.235 3.228) 3.529 2.670 ( -1.625 -2.815 0.144) 3.253 2.724 ( -1.277 -2.213 2.918) 3.879 2.857 ( -1.297 -2.247 -0.649) 2.675 2.939 ( 0.179 0.311 -0.387) 0.527 2.957 ( 2.194 3.800 1.898) 4.780 3.055 ( -0.295 -0.511 2.342) 2.415 3.073 ( 2.044 3.540 2.402) 4.741 3.135 ( 1.197 2.072 1.481) 2.814 3.263 ( 0.449 0.778 0.383) 0.977 3.294 ( -1.675 -2.901 -1.967) 3.885 3.357 ( 1.718 2.975 0.407) 3.459 3.433 ( 1.379 2.388 -3.078) 4.133 3.451 ( 0.549 0.950 -0.710) 1.307 3.479 ( 1.567 2.715 -4.601) 5.567 3.528 ( 0.610 1.057 0.282) 1.253 3.588 ( -0.344 -0.596 -0.155) 0.705 3.686 ( -0.480 -0.832 -3.994) 4.108 3.690 ( -0.338 -0.585 3.711) 3.772 3.860 ( -0.568 -0.984 -1.769) 2.102 3.888 ( -1.093 -1.894 -0.586) 2.264 4.005 ( 0.087 0.151 -0.283) 0.333 4.007 ( 0.059 0.103 -1.335) 1.340 4.057 ( 0.176 0.304 -0.535) 0.640 4.069 ( -0.290 -0.502 -1.042) 1.192 4.129 ( 0.251 0.434 -0.549) 0.743 4.131 ( 0.420 0.728 -0.255) 0.879 4.154 ( 0.641 1.111 1.807) 2.216 4.174 ( 0.335 0.580 0.140) 0.685 4.180 ( 0.768 1.330 0.257) 1.558 4.331 ( -2.190 -3.793 0.785) 4.450 7.207 ( -1.962 -3.398 4.693) 6.117 7.529 ( 4.310 7.465 2.174) 8.890 7.676 ( 2.340 4.053 2.129) 5.141 7.877 ( -0.767 -1.329 -1.309) 2.017 7.973 ( -0.495 -0.857 -2.667) 2.844 7.974 ( -2.730 -4.728 -4.813) 7.278 12.708 ( 2.807 4.862 4.481) 7.183 12.970 ( -2.357 -4.082 3.167) 5.679 12.985 ( -2.491 -4.315 -0.305) 4.991 13.521 ( 2.163 3.746 -1.994) 4.763 13.521 ( 3.395 5.881 -3.847) 7.805 13.667 ( -2.161 -3.744 -6.028) 7.418 13.729 ( 2.087 3.615 -2.340) 4.786 13.806 ( 0.304 0.527 -4.432) 4.474 13.935 ( -1.127 -1.952 -5.630) 6.065 14.104 ( 1.446 2.504 1.377) 3.202 14.251 ( -2.074 -3.592 2.118) 4.657 14.296 ( 0.157 0.272 -2.602) 2.621 14.900 ( -0.592 -1.025 2.481) 2.749 14.954 ( 1.447 2.507 -0.947) 3.046 15.108 ( -1.405 -2.434 -4.339) 5.170 15.265 ( 0.416 0.721 -3.664) 3.758 15.336 ( -1.067 -1.849 -4.735) 5.194 15.399 ( -0.925 -1.602 -2.143) 2.831 16.078 ( 2.908 5.038 3.529) 6.804 16.130 ( 1.058 1.833 0.192) 2.126 16.424 ( 1.752 3.035 -1.136) 3.684 16.523 ( -1.082 -1.875 -0.901) 2.345 16.552 ( 2.747 4.758 -8.334) 9.982 16.580 ( 4.673 8.094 3.691) 10.049 16.876 ( 9.785 16.948 -4.113) 19.998 16.877 ( 8.306 14.387 17.018) 23.782 17.517 ( 0.323 0.559 9.271) 9.293 17.640 ( 0.257 0.445 -2.369) 2.424 17.763 ( -1.157 -2.004 6.977) 7.351 17.980 ( 0.644 1.115 -0.463) 1.368 18.077 ( 0.461 0.798 4.134) 4.236 18.166 ( -0.419 -0.726 4.353) 4.433 18.772 ( -16.018 -27.744 6.641) 32.717 18.819 ( -12.853 -22.262 -30.553) 39.929 19.610 ( -1.204 -2.085 3.363) 4.136 19.731 ( -1.483 -2.568 -2.114) 3.642 20.836 ( 4.874 8.442 -5.651) 11.268 21.373 ( 2.260 3.914 -3.971) 6.016 21.558 ( -3.972 -6.879 -9.344) 12.264 21.766 ( 0.143 0.247 4.660) 4.669 21.826 ( -1.343 -2.325 8.523) 8.936 21.826 ( -1.817 -3.148 7.474) 8.311 22.210 ( -1.231 -2.131 4.014) 4.708 22.217 ( -1.623 -2.811 4.068) 5.205 22.511 ( 3.204 5.549 11.766) 13.398 22.928 ( 0.148 0.256 2.578) 2.595 22.968 ( 0.295 0.511 9.121) 9.140 23.183 ( 0.304 0.527 -0.117) 0.620 23.314 ( -3.864 -6.693 0.251) 7.733 23.419 ( 1.206 2.089 3.385) 4.157 23.634 ( -2.992 -5.181 10.010) 11.661 23.848 ( -0.767 -1.328 0.276) 1.558 24.030 ( -1.058 -1.833 1.437) 2.558 24.336 ( 4.300 7.448 7.954) 11.715 24.441 ( -0.733 -1.270 1.157) 1.868 24.468 ( -0.072 -0.125 -0.422) 0.446 24.732 ( 4.185 7.248 -0.960) 8.425 24.887 ( 1.324 2.293 -2.779) 3.838 25.149 ( 0.232 0.403 1.313) 1.393 25.461 ( 2.603 4.509 -4.761) 7.056 25.527 ( 1.344 2.327 -13.684) 13.946 25.595 ( 1.543 2.672 -2.741) 4.128 25.924 ( 2.999 5.195 1.635) 6.217 25.956 ( -1.882 -3.259 4.297) 5.712 26.029 ( 1.311 2.271 5.991) 6.539 26.121 ( 3.026 5.242 16.051) 17.154 26.646 ( -8.050 -13.943 8.844) 18.369 26.758 ( -1.927 -3.338 -7.969) 8.852 27.046 ( 1.251 2.167 15.253) 15.457 27.168 ( -2.221 -3.847 19.462) 19.963 32.018 ( -0.118 -0.204 -9.318) 9.321 32.035 ( -0.287 -0.497 -10.245) 10.261 39.138 ( 0.299 0.517 -0.154) 0.616 39.158 ( -0.303 -0.525 -0.408) 0.730 39.191 ( 0.682 1.181 -0.821) 1.591 39.278 ( 0.308 0.533 -4.700) 4.741 40.149 ( 0.090 0.156 0.761) 0.782 40.316 ( -0.071 -0.123 -0.765) 0.778 42.314 ( -0.057 -0.099 2.404) 2.407 42.343 ( 0.420 0.727 2.790) 2.914 42.401 ( -1.174 -2.034 4.132) 4.753 42.436 ( 0.075 0.130 1.098) 1.109 42.446 ( -1.211 -2.097 3.732) 4.448 42.495 ( -0.390 -0.676 1.251) 1.475 43.118 ( 0.146 0.254 1.293) 1.326 43.149 ( -0.488 -0.846 1.376) 1.687 43.313 ( 0.007 0.012 1.101) 1.101 43.416 ( 0.884 1.530 -0.807) 1.943 43.453 ( 0.847 1.467 -0.645) 1.813 43.511 ( -0.435 -0.754 -2.515) 2.661 45.059 ( 0.432 0.748 0.405) 0.954 45.086 ( 0.227 0.393 -0.023) 0.454 45.112 ( -0.588 -1.019 -0.408) 1.246 45.169 ( 0.533 0.924 0.778) 1.320 45.211 ( 0.246 0.426 0.100) 0.502 45.231 ( -0.829 -1.437 0.409) 1.709 ======================= Grid point 38 (10/26) ======================= q-point: ( 0.40 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.670 ( 0.538 -0.932 1.948) 2.225 0.710 ( 1.071 -1.856 5.990) 6.362 0.925 ( 0.384 -0.664 7.236) 7.277 0.978 ( -1.533 2.655 -2.255) 3.805 1.067 ( -1.483 2.569 6.738) 7.362 1.136 ( -0.164 0.284 1.091) 1.139 1.281 ( 2.112 -3.658 2.978) 5.168 1.288 ( 2.302 -3.987 -1.558) 4.861 1.490 ( -2.365 4.096 1.614) 4.997 1.511 ( 1.297 -2.247 -0.870) 2.737 1.618 ( 0.554 -0.960 0.861) 1.403 1.623 ( 0.290 -0.502 -4.321) 4.360 1.766 ( -2.641 4.574 4.942) 7.233 1.809 ( -0.742 1.286 3.247) 3.571 1.815 ( -1.385 2.399 0.118) 2.773 1.863 ( -1.393 2.413 -0.995) 2.958 1.938 ( 1.484 -2.571 -0.131) 2.971 2.012 ( -0.759 1.315 1.779) 2.339 2.045 ( -1.454 2.519 -0.896) 3.044 2.094 ( 0.287 -0.497 -0.489) 0.753 2.124 ( 1.437 -2.488 1.855) 3.420 2.164 ( -1.862 3.225 0.774) 3.804 2.215 ( 0.195 -0.337 1.032) 1.103 2.242 ( 0.050 -0.086 3.241) 3.243 2.264 ( 2.565 -4.442 1.983) 5.499 2.392 ( 1.355 -2.347 -2.682) 3.813 2.410 ( 2.075 -3.594 1.355) 4.366 2.474 ( 0.124 -0.214 -6.081) 6.086 2.544 ( -0.386 0.669 1.270) 1.487 2.558 ( 0.117 -0.202 2.186) 2.198 2.656 ( -1.881 3.258 0.211) 3.768 2.733 ( 1.884 -3.262 4.330) 5.739 2.784 ( 1.713 -2.966 -2.452) 4.212 2.959 ( -2.194 3.800 0.328) 4.400 2.997 ( -0.098 0.169 3.550) 3.556 3.054 ( -2.158 3.737 0.753) 4.380 3.118 ( -0.259 0.448 1.830) 1.902 3.165 ( 0.158 -0.274 1.900) 1.926 3.252 ( 1.087 -1.883 -0.269) 2.191 3.259 ( 0.849 -1.470 0.349) 1.733 3.409 ( -2.018 3.495 -1.394) 4.270 3.446 ( -0.180 0.312 -1.974) 2.007 3.463 ( 0.221 -0.384 -2.025) 2.073 3.526 ( -1.047 1.814 0.753) 2.226 3.541 ( -0.187 0.324 -4.076) 4.093 3.575 ( 0.590 -1.021 -0.604) 1.325 3.667 ( 0.297 -0.515 -2.708) 2.773 3.682 ( 0.835 -1.445 2.412) 2.933 3.854 ( -0.038 0.066 -1.200) 1.202 3.864 ( 0.274 -0.475 -1.241) 1.357 4.007 ( -0.166 0.288 -0.121) 0.354 4.008 ( 0.303 -0.525 -1.372) 1.499 4.057 ( 0.015 -0.026 -0.111) 0.115 4.063 ( 0.291 -0.503 -0.734) 0.936 4.129 ( -0.533 0.924 0.066) 1.069 4.138 ( 0.063 -0.110 1.270) 1.276 4.164 ( 0.010 -0.018 -0.497) 0.497 4.179 ( -1.671 2.894 0.370) 3.362 4.222 ( 0.124 -0.215 0.606) 0.655 4.272 ( 1.508 -2.611 0.334) 3.034 7.170 ( 0.302 -0.523 5.045) 5.081 7.643 ( -3.151 5.458 1.909) 6.586 7.721 ( -0.573 0.993 2.493) 2.744 7.859 ( 0.786 -1.362 -1.648) 2.278 7.882 ( 0.908 -1.573 -3.891) 4.294 7.973 ( 1.357 -2.350 -2.975) 4.027 12.819 ( -1.498 2.594 5.251) 6.045 12.843 ( -1.079 1.869 1.054) 2.402 12.964 ( 4.011 -6.948 1.314) 8.130 13.573 ( -0.825 1.429 -2.934) 3.366 13.608 ( 0.203 -0.352 -5.316) 5.331 13.613 ( -0.709 1.229 -4.116) 4.354 13.733 ( -4.201 7.277 -2.437) 8.749 13.829 ( 0.192 -0.333 -2.864) 2.890 13.910 ( 3.544 -6.138 -5.733) 9.116 14.157 ( 0.264 -0.457 3.191) 3.235 14.181 ( 0.427 -0.740 1.605) 1.818 14.307 ( -0.937 1.623 -5.454) 5.767 14.888 ( 0.849 -1.471 2.865) 3.331 14.979 ( -2.277 3.944 -1.707) 4.863 15.076 ( 2.081 -3.604 -4.123) 5.858 15.280 ( -0.168 0.292 -3.470) 3.486 15.308 ( 0.648 -1.122 -4.532) 4.713 15.391 ( 0.409 -0.708 -3.708) 3.797 16.144 ( -0.860 1.489 0.246) 1.737 16.147 ( -0.573 0.993 1.249) 1.696 16.435 ( 0.733 -1.270 -2.328) 2.751 16.493 ( 0.416 -0.720 -0.172) 0.849 16.573 ( -3.429 5.939 -5.222) 8.620 16.666 ( 1.968 -3.409 -5.061) 6.412 17.047 ( -12.749 22.082 15.420) 29.798 17.293 ( -3.579 6.199 2.083) 7.455 17.491 ( 3.704 -6.416 15.299) 16.998 17.617 ( -1.187 2.056 -5.207) 5.723 17.739 ( -0.141 0.244 6.364) 6.370 18.045 ( -0.454 0.787 -1.696) 1.924 18.083 ( -1.867 3.234 3.388) 5.043 18.190 ( -0.067 0.117 -0.877) 0.887 18.225 ( 1.832 -3.173 8.527) 9.281 18.578 ( 12.325 -21.347 -15.205) 28.962 19.611 ( -0.411 0.712 -0.056) 0.824 19.716 ( 3.975 -6.885 -5.557) 9.700 20.948 ( -0.023 0.039 -8.310) 8.310 21.430 ( 1.002 -1.736 -2.925) 3.546 21.435 ( 0.781 -1.352 -9.939) 10.061 21.758 ( -0.324 0.562 3.572) 3.631 21.799 ( 0.134 -0.232 8.332) 8.337 21.811 ( 1.363 -2.361 8.943) 9.349 22.187 ( 0.276 -0.478 4.685) 4.718 22.188 ( -0.141 0.244 3.965) 3.975 22.570 ( -1.254 2.171 11.202) 11.479 22.925 ( -0.845 1.464 3.074) 3.508 23.009 ( -0.178 0.308 7.061) 7.070 23.110 ( 3.284 -5.688 3.385) 7.389 23.285 ( -1.549 2.683 1.268) 3.348 23.495 ( 0.428 -0.741 8.394) 8.438 23.531 ( 0.039 -0.067 6.082) 6.083 23.832 ( 0.488 -0.845 0.270) 1.012 24.009 ( 0.712 -1.234 0.855) 1.662 24.397 ( -3.805 6.590 5.109) 9.165 24.453 ( 0.326 -0.564 2.392) 2.479 24.454 ( -0.600 1.039 1.663) 2.050 24.829 ( -0.941 1.631 -1.404) 2.349 24.894 ( 1.108 -1.919 -3.418) 4.073 25.152 ( -0.251 0.434 1.344) 1.434 25.513 ( -1.638 2.838 -12.729) 13.144 25.536 ( -2.427 4.203 -1.701) 5.143 25.619 ( 1.042 -1.804 -2.648) 3.369 25.898 ( -1.416 2.452 5.012) 5.756 25.976 ( 0.996 -1.726 3.083) 3.671 26.164 ( -2.840 4.918 8.408) 10.147 26.201 ( -1.553 2.689 12.161) 12.551 26.386 ( 0.727 -1.260 3.795) 4.064 26.742 ( 4.511 -7.813 -7.379) 11.655 27.085 ( 0.294 -0.509 16.028) 16.039 27.118 ( 1.191 -2.063 16.358) 16.531 32.019 ( -0.121 0.209 -9.889) 9.892 32.027 ( 0.148 -0.257 -10.128) 10.132 39.145 ( 0.027 -0.046 -0.257) 0.263 39.150 ( 0.110 -0.191 -0.270) 0.349 39.208 ( -1.521 2.635 -1.318) 3.316 39.276 ( 1.278 -2.213 -3.175) 4.076 40.151 ( -0.042 0.074 0.757) 0.762 40.315 ( -0.037 0.064 -1.043) 1.045 42.313 ( 0.050 -0.086 2.464) 2.466 42.357 ( -0.064 0.111 3.178) 3.180 42.369 ( 0.214 -0.371 3.744) 3.768 42.431 ( -0.185 0.320 1.380) 1.428 42.440 ( 0.247 -0.427 1.372) 1.458 42.487 ( 0.093 -0.161 1.178) 1.192 43.124 ( -0.252 0.436 1.464) 1.548 43.137 ( 0.175 -0.303 1.389) 1.433 43.313 ( 0.064 -0.112 1.062) 1.070 43.444 ( -0.872 1.511 -0.953) 1.988 43.462 ( -0.430 0.745 -1.081) 1.381 43.497 ( 1.103 -1.910 -1.426) 2.626 45.074 ( -0.311 0.539 0.402) 0.741 45.085 ( 0.041 -0.070 -0.312) 0.322 45.099 ( 0.613 -1.062 -0.294) 1.261 45.188 ( -0.343 0.594 0.880) 1.116 45.204 ( -0.047 0.081 0.511) 0.520 45.216 ( 0.099 -0.172 0.299) 0.359 ======================= Grid point 48 (11/26) ======================= q-point: (-0.20 0.40 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.615 ( -4.780 8.279 8.609) 12.865 0.652 ( -6.871 11.901 2.527) 13.973 0.946 ( 3.571 -6.186 6.451) 9.625 0.986 ( 5.629 -9.749 1.462) 11.352 1.120 ( 2.255 -3.906 -1.894) 4.892 1.143 ( 1.113 -1.927 2.001) 2.993 1.297 ( 2.627 -4.549 1.723) 5.528 1.335 ( -2.261 3.916 6.311) 7.764 1.453 ( -2.315 4.010 6.179) 7.721 1.515 ( 0.378 -0.655 2.822) 2.921 1.617 ( -1.411 2.444 0.269) 2.835 1.659 ( 0.979 -1.696 -0.609) 2.051 1.685 ( -1.439 2.493 -0.657) 2.952 1.714 ( 0.679 -1.176 -1.525) 2.042 1.776 ( 0.279 -0.484 -0.791) 0.968 1.881 ( 1.257 -2.176 -0.749) 2.622 1.923 ( -2.113 3.661 -3.986) 5.810 1.947 ( -1.765 3.056 -3.071) 4.678 2.013 ( 0.772 -1.337 -3.757) 4.062 2.104 ( 0.300 -0.520 -1.382) 1.506 2.140 ( -1.013 1.755 5.014) 5.408 2.229 ( 3.436 -5.951 3.745) 7.826 2.235 ( 2.186 -3.787 2.148) 4.872 2.311 ( -0.301 0.521 4.557) 4.597 2.315 ( -0.975 1.689 -2.620) 3.266 2.423 ( -2.320 4.018 -1.693) 4.939 2.438 ( 1.375 -2.381 -2.204) 3.524 2.462 ( -0.035 0.061 0.387) 0.394 2.528 ( 0.276 -0.478 3.667) 3.708 2.605 ( 1.006 -1.742 6.210) 6.528 2.656 ( 1.355 -2.346 -2.571) 3.735 2.711 ( -0.279 0.483 2.999) 3.050 2.827 ( 1.683 -2.916 -2.916) 4.454 2.957 ( -1.390 2.407 1.015) 2.959 2.962 ( 1.472 -2.549 -1.137) 3.155 3.007 ( -1.917 3.321 2.015) 4.332 3.091 ( -1.978 3.427 4.264) 5.817 3.106 ( 1.062 -1.839 0.982) 2.340 3.268 ( 0.909 -1.575 -3.643) 4.072 3.271 ( -0.101 0.174 0.767) 0.793 3.377 ( -1.816 3.146 0.804) 3.721 3.417 ( -0.564 0.976 -2.897) 3.109 3.459 ( -1.038 1.797 0.277) 2.094 3.488 ( -1.212 2.100 -0.686) 2.520 3.544 ( -1.109 1.921 -4.182) 4.734 3.594 ( 0.242 -0.420 -0.965) 1.080 3.690 ( 0.148 -0.257 3.482) 3.494 3.700 ( 0.029 -0.051 -3.104) 3.104 3.861 ( 0.252 -0.436 -1.312) 1.405 3.904 ( 0.821 -1.421 0.001) 1.641 4.011 ( 0.024 -0.042 -0.040) 0.063 4.029 ( -0.400 0.692 -0.764) 1.105 4.035 ( 0.171 -0.297 -1.965) 1.995 4.072 ( 0.175 -0.303 -0.778) 0.853 4.103 ( 0.124 -0.215 0.633) 0.680 4.105 ( 0.084 -0.145 -0.339) 0.378 4.155 ( 0.011 -0.019 0.075) 0.079 4.176 ( -0.375 0.649 0.582) 0.949 4.185 ( -1.298 2.248 0.562) 2.656 4.339 ( 1.938 -3.357 0.765) 3.951 7.180 ( 2.442 -4.230 3.899) 6.250 7.517 ( -3.311 5.735 1.550) 6.801 7.637 ( -1.167 2.022 0.724) 2.444 7.905 ( 0.191 -0.330 -1.746) 1.787 7.925 ( 0.403 -0.698 -2.905) 3.015 8.044 ( 1.340 -2.320 -2.011) 3.350 12.708 ( -2.686 4.652 4.744) 7.167 12.951 ( 2.138 -3.703 1.775) 4.630 13.047 ( 2.052 -3.555 1.761) 4.466 13.479 ( -1.684 2.916 -4.099) 5.304 13.549 ( -3.691 6.393 -2.885) 7.926 13.632 ( 2.492 -4.316 -6.787) 8.420 13.767 ( -0.398 0.689 -4.610) 4.678 13.778 ( -2.510 4.347 -0.031) 5.020 13.947 ( 0.937 -1.624 -4.643) 5.007 14.141 ( -1.926 3.335 -1.383) 4.092 14.254 ( 1.836 -3.180 2.225) 4.294 14.273 ( 0.826 -1.431 -1.161) 2.019 14.845 ( 0.498 -0.863 1.409) 1.726 14.977 ( -1.542 2.671 -1.135) 3.286 15.134 ( 1.627 -2.819 -4.186) 5.302 15.282 ( -1.917 3.321 -4.197) 5.685 15.387 ( -0.019 0.032 -2.215) 2.215 15.434 ( 1.285 -2.226 -0.717) 2.668 16.040 ( -3.644 6.312 2.420) 7.679 16.149 ( -0.484 0.838 -0.313) 1.017 16.167 ( -3.619 6.268 -5.750) 9.244 16.488 ( -2.816 4.878 2.458) 6.146 16.534 ( 0.361 -0.625 -1.319) 1.503 16.673 ( -0.092 0.159 -2.907) 2.912 16.740 ( 1.059 -1.835 -2.847) 3.549 16.988 ( -11.055 19.147 8.730) 23.771 17.459 ( 3.250 -5.629 2.315) 6.900 17.611 ( -1.435 2.486 0.022) 2.870 17.761 ( 1.078 -1.867 5.826) 6.212 17.938 ( 6.715 -11.631 -4.760) 14.249 17.964 ( 2.912 -5.044 0.338) 5.834 18.209 ( -1.001 1.734 6.913) 7.197 18.323 ( 7.972 -13.808 -7.897) 17.793 19.362 ( 2.630 -4.555 13.093) 14.110 19.651 ( -2.979 5.160 -4.751) 7.621 19.992 ( 2.014 -3.488 -5.025) 6.440 21.155 ( -4.903 8.492 9.670) 13.772 21.219 ( -4.611 7.987 -15.108) 17.701 21.577 ( 2.273 -3.937 -5.195) 6.903 21.747 ( 2.650 -4.590 1.599) 5.536 21.842 ( 0.761 -1.318 7.677) 7.827 21.879 ( 2.820 -4.885 6.475) 8.587 22.206 ( 0.731 -1.266 4.293) 4.535 22.212 ( -0.139 0.241 5.816) 5.822 22.437 ( -1.207 2.091 9.643) 9.940 22.894 ( 0.332 -0.574 1.029) 1.225 23.020 ( -1.739 3.012 11.491) 12.006 23.230 ( -2.654 4.597 1.543) 5.528 23.313 ( 3.324 -5.757 -0.213) 6.651 23.532 ( -0.251 0.434 -4.539) 4.567 23.717 ( 2.234 -3.869 5.964) 7.451 23.741 ( 1.380 -2.389 14.150) 14.416 23.945 ( -0.458 0.794 0.133) 0.927 24.063 ( 0.982 -1.700 4.222) 4.656 24.449 ( 1.380 -2.390 1.473) 3.128 24.455 ( 1.509 -2.614 -0.523) 3.063 24.811 ( -2.982 5.164 2.047) 6.305 24.861 ( -3.241 5.613 -6.434) 9.133 25.148 ( -0.167 0.289 0.966) 1.022 25.374 ( -0.433 0.750 -6.235) 6.295 25.463 ( -0.373 0.646 -8.104) 8.138 25.537 ( 0.959 -1.661 -6.720) 6.988 25.875 ( -1.151 1.994 3.023) 3.800 25.892 ( -0.146 0.253 6.934) 6.940 26.064 ( 0.016 -0.028 8.114) 8.114 26.141 ( -1.226 2.123 0.951) 2.630 26.486 ( 7.951 -13.772 0.830) 15.924 27.004 ( -1.716 2.972 4.410) 5.588 27.109 ( -2.889 5.003 16.417) 17.404 27.232 ( 1.041 -1.803 20.757) 20.861 32.017 ( 0.145 -0.252 -9.356) 9.361 32.034 ( 0.316 -0.548 -10.293) 10.313 39.139 ( -0.376 0.651 -0.133) 0.763 39.160 ( 0.267 -0.462 -0.268) 0.597 39.188 ( -0.646 1.119 -0.957) 1.608 39.277 ( -0.246 0.426 -4.722) 4.747 40.147 ( -0.032 0.055 0.669) 0.672 40.314 ( 0.105 -0.182 -0.760) 0.788 42.323 ( -0.179 0.310 2.156) 2.186 42.341 ( -0.340 0.589 3.066) 3.140 42.390 ( 1.356 -2.348 4.680) 5.409 42.437 ( -0.169 0.292 1.023) 1.077 42.455 ( 1.112 -1.926 3.409) 4.070 42.494 ( 0.425 -0.736 1.217) 1.485 43.113 ( 0.002 -0.004 1.136) 1.136 43.141 ( 0.617 -1.069 1.145) 1.684 43.301 ( 0.130 -0.226 0.459) 0.528 43.421 ( -0.837 1.450 -0.594) 1.777 43.462 ( -1.113 1.928 -0.429) 2.267 43.520 ( 0.317 -0.549 -2.041) 2.137 45.079 ( -0.624 1.081 1.359) 1.846 45.087 ( -0.675 1.169 -0.353) 1.395 45.130 ( 0.333 -0.576 0.353) 0.753 45.158 ( -0.371 0.642 0.061) 0.744 45.187 ( 0.294 -0.509 -0.406) 0.714 45.227 ( 1.009 -1.747 0.290) 2.038 ======================= Grid point 52 (12/26) ======================= q-point: (-0.40 0.60 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.755 ( -0.025 -0.043 4.342) 4.343 0.774 ( -1.160 -2.010 4.045) 4.663 0.839 ( -1.602 -2.775 2.601) 4.127 0.947 ( 3.464 6.000 -3.052) 7.571 1.014 ( 0.505 0.875 7.581) 7.648 1.086 ( -0.037 -0.065 -0.061) 0.096 1.262 ( -3.441 -5.960 0.836) 6.933 1.281 ( -2.678 -4.639 -1.215) 5.493 1.503 ( 1.143 1.980 2.253) 3.210 1.622 ( 0.331 0.573 1.006) 1.204 1.639 ( -0.025 -0.043 1.071) 1.073 1.659 ( 0.173 0.300 -2.589) 2.613 1.684 ( 3.256 5.639 2.229) 6.882 1.748 ( 0.906 1.569 0.407) 1.856 1.820 ( -0.829 -1.435 0.122) 1.662 1.847 ( -0.815 -1.412 1.701) 2.356 1.945 ( -0.083 -0.143 4.839) 4.842 1.968 ( 2.607 4.515 -2.466) 5.767 2.020 ( -0.057 -0.099 -5.810) 5.811 2.034 ( -1.461 -2.530 1.918) 3.495 2.135 ( -1.950 -3.377 3.939) 5.543 2.147 ( 1.230 2.130 -0.757) 2.574 2.234 ( -0.537 -0.930 2.542) 2.759 2.282 ( 2.140 3.707 6.955) 8.167 2.339 ( -0.384 -0.664 1.664) 1.832 2.392 ( -1.498 -2.594 -3.547) 4.643 2.429 ( -2.201 -3.812 0.455) 4.426 2.519 ( 0.255 0.441 -5.397) 5.421 2.545 ( 0.676 1.171 1.461) 1.991 2.553 ( -0.774 -1.340 4.293) 4.563 2.664 ( 1.868 3.235 -0.772) 3.815 2.717 ( -0.700 -1.213 4.201) 4.428 2.773 ( -2.042 -3.537 -3.861) 5.621 2.944 ( 0.375 0.649 -1.144) 1.368 2.985 ( 0.151 0.261 0.740) 0.799 3.045 ( 2.919 5.056 0.994) 5.923 3.075 ( -0.174 -0.301 3.006) 3.026 3.147 ( -1.669 -2.891 2.341) 4.077 3.242 ( -0.316 -0.547 -1.625) 1.744 3.262 ( -0.790 -1.368 0.317) 1.611 3.415 ( 1.281 2.219 -1.407) 2.923 3.432 ( -0.159 -0.276 -1.313) 1.351 3.487 ( 0.893 1.547 0.638) 1.896 3.512 ( 0.671 1.162 -0.086) 1.345 3.568 ( 0.212 0.367 -3.827) 3.850 3.580 ( -0.358 -0.620 -2.065) 2.185 3.687 ( 0.139 0.241 -2.353) 2.370 3.695 ( -0.455 -0.788 1.670) 1.902 3.870 ( 0.384 0.665 -0.210) 0.796 3.880 ( 0.194 0.335 -0.202) 0.437 4.003 ( -0.145 -0.250 -0.266) 0.393 4.028 ( 0.250 0.433 -0.955) 1.078 4.044 ( -0.730 -1.265 -1.404) 2.025 4.063 ( -0.127 -0.220 0.554) 0.609 4.102 ( 0.015 0.027 -0.203) 0.205 4.104 ( -0.175 -0.303 1.048) 1.105 4.153 ( -0.147 -0.254 -1.013) 1.055 4.180 ( 0.687 1.191 0.339) 1.416 4.232 ( 0.583 1.009 0.666) 1.342 4.288 ( -1.103 -1.910 0.485) 2.259 7.135 ( -0.878 -1.521 3.920) 4.296 7.596 ( 1.558 2.698 0.132) 3.118 7.654 ( -0.798 -1.382 -0.344) 1.632 7.887 ( -0.018 -0.031 -4.803) 4.803 7.934 ( 1.291 2.236 1.158) 2.829 8.004 ( -1.467 -2.541 -0.295) 2.949 12.789 ( 0.505 0.874 4.372) 4.487 12.880 ( 2.023 3.504 2.479) 4.745 13.007 ( -3.317 -5.744 2.174) 6.980 13.525 ( 0.189 0.327 -5.154) 5.168 13.562 ( -0.840 -1.455 -6.993) 7.192 13.661 ( 1.337 2.316 -1.828) 3.239 13.719 ( 4.222 7.313 -3.066) 8.983 13.878 ( 0.685 1.186 -0.137) 1.377 13.905 ( -3.948 -6.837 -5.059) 9.377 14.185 ( 0.091 0.158 3.725) 3.730 14.199 ( -0.044 -0.076 1.259) 1.262 14.267 ( 0.316 0.548 -6.845) 6.874 14.839 ( -0.892 -1.545 2.059) 2.725 15.011 ( 2.003 3.470 -2.483) 4.714 15.093 ( -1.501 -2.599 -4.605) 5.497 15.336 ( 1.339 2.318 -0.185) 2.683 15.364 ( 0.721 1.248 -2.840) 3.185 15.418 ( -0.661 -1.144 -2.843) 3.135 16.128 ( 0.397 0.687 -0.498) 0.936 16.142 ( 0.323 0.559 -1.664) 1.785 16.269 ( 0.054 0.093 -10.363) 10.363 16.557 ( 1.173 2.031 -1.487) 2.777 16.558 ( 2.843 4.924 2.649) 6.273 16.666 ( -1.106 -1.916 -2.106) 3.054 16.704 ( -2.518 -4.361 -1.723) 5.322 17.204 ( 2.582 4.473 -3.463) 6.219 17.330 ( -5.987 -10.369 2.424) 12.216 17.644 ( 3.194 5.533 2.527) 6.870 17.747 ( 0.082 0.143 4.940) 4.943 17.823 ( -4.265 -7.387 -0.787) 8.566 17.842 ( -4.200 -7.275 -0.706) 8.430 18.230 ( 0.333 0.577 3.877) 3.933 18.233 ( 0.205 0.356 6.049) 6.063 19.346 ( 9.492 16.440 11.485) 22.188 19.768 ( 0.817 1.415 0.908) 1.869 19.836 ( -4.329 -7.497 -3.328) 9.275 21.213 ( 6.790 11.760 4.906) 14.438 21.441 ( -0.689 -1.193 -0.632) 1.515 21.466 ( 0.363 0.629 -15.440) 15.457 21.624 ( -5.461 -9.459 -0.477) 10.933 21.822 ( 0.461 0.799 7.832) 7.886 21.854 ( -1.544 -2.674 8.621) 9.158 22.190 ( 1.778 3.079 4.735) 5.921 22.222 ( 0.010 0.017 4.839) 4.839 22.466 ( -0.578 -1.001 10.992) 11.053 22.888 ( -0.002 -0.004 0.957) 0.957 23.089 ( 1.763 3.054 9.661) 10.285 23.193 ( -2.097 -3.631 4.749) 6.335 23.310 ( 2.252 3.900 2.773) 5.289 23.571 ( 1.825 3.162 14.319) 14.777 23.580 ( 2.888 5.002 -8.553) 10.321 23.767 ( -5.414 -9.377 9.670) 14.517 23.982 ( -1.896 -3.284 -2.955) 4.808 24.039 ( -0.296 -0.512 2.877) 2.937 24.415 ( -0.686 -1.189 0.037) 1.373 24.419 ( -0.930 -1.611 0.379) 1.898 24.870 ( 1.570 2.719 -0.083) 3.141 24.920 ( -0.458 -0.794 -3.233) 3.361 25.149 ( 0.299 0.517 0.853) 1.041 25.404 ( -0.092 -0.159 -8.993) 8.995 25.435 ( 0.667 1.155 -3.702) 3.935 25.522 ( -2.855 -4.945 -5.382) 7.846 25.904 ( 1.285 2.227 4.254) 4.971 25.923 ( 0.520 0.901 1.634) 1.937 26.061 ( -0.050 -0.087 4.310) 4.311 26.169 ( -4.066 -7.043 -1.883) 8.347 26.306 ( 0.394 0.683 4.960) 5.022 27.034 ( 1.518 2.629 5.263) 6.076 27.179 ( 1.416 2.452 18.012) 18.233 27.207 ( 0.588 1.018 18.085) 18.124 32.018 ( 0.091 0.158 -9.960) 9.962 32.025 ( -0.178 -0.308 -10.203) 10.209 39.149 ( -0.001 -0.002 -0.127) 0.127 39.152 ( -0.055 -0.095 -0.129) 0.170 39.204 ( 1.509 2.614 -1.473) 3.359 39.274 ( -1.334 -2.310 -3.284) 4.231 40.148 ( -0.016 -0.027 0.609) 0.609 40.313 ( -0.003 -0.005 -1.044) 1.044 42.327 ( 0.345 0.597 2.447) 2.542 42.348 ( -0.578 -1.001 3.365) 3.558 42.363 ( 0.080 0.139 3.983) 3.986 42.436 ( 0.243 0.421 1.302) 1.389 42.444 ( -0.172 -0.297 1.342) 1.385 42.485 ( -0.139 -0.241 1.097) 1.132 43.116 ( 0.081 0.141 1.184) 1.195 43.127 ( -0.323 -0.560 1.079) 1.257 43.299 ( -0.229 -0.397 0.326) 0.562 43.443 ( 0.757 1.312 -0.915) 1.769 43.484 ( 0.640 1.108 -0.400) 1.340 43.505 ( -0.781 -1.353 -0.995) 1.852 45.091 ( 0.717 1.242 1.121) 1.820 45.106 ( 0.316 0.547 0.353) 0.724 45.117 ( -0.277 -0.479 0.348) 0.653 45.176 ( -0.365 -0.632 -1.087) 1.310 45.176 ( 0.163 0.282 0.643) 0.721 45.200 ( -0.598 -1.036 0.174) 1.208 ======================= Grid point 62 (13/26) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.691 ( 0.000 0.000 15.993) 15.993 0.691 ( 0.000 -0.000 15.993) 15.993 1.154 ( 0.000 0.000 -0.545) 0.545 1.154 ( 0.000 -0.000 -0.545) 0.545 1.253 ( 0.000 0.000 -1.707) 1.707 1.253 ( 0.000 0.000 -1.707) 1.707 1.427 ( 0.000 0.000 2.664) 2.664 1.442 ( 0.000 0.000 22.021) 22.021 1.511 ( 0.000 -0.000 -4.421) 4.421 1.511 ( -0.000 -0.000 -4.421) 4.421 1.675 ( 0.000 -0.000 6.223) 6.223 1.721 ( 0.000 0.000 1.244) 1.244 1.721 ( 0.000 -0.000 1.244) 1.244 1.757 ( 0.000 0.000 -1.278) 1.278 1.803 ( 0.000 0.000 -0.758) 0.758 1.803 ( 0.000 -0.000 -0.758) 0.758 1.832 ( 0.000 -0.000 3.308) 3.308 1.946 ( 0.000 0.000 0.074) 0.074 1.946 ( 0.000 -0.000 0.074) 0.074 2.087 ( 0.000 0.000 -1.364) 1.364 2.087 ( 0.000 -0.000 -1.364) 1.364 2.185 ( 0.000 0.000 5.726) 5.726 2.279 ( 0.000 -0.000 5.707) 5.707 2.322 ( 0.000 -0.000 -1.044) 1.044 2.322 ( 0.000 0.000 -1.044) 1.044 2.367 ( 0.000 0.000 2.733) 2.733 2.431 ( 0.000 0.000 -2.365) 2.365 2.431 ( 0.000 0.000 -2.365) 2.365 2.669 ( 0.000 0.000 2.945) 2.945 2.731 ( 0.000 -0.000 3.807) 3.807 2.731 ( 0.000 -0.000 3.807) 3.807 2.766 ( 0.000 0.000 -2.553) 2.553 2.929 ( 0.000 0.000 -1.924) 1.924 2.929 ( 0.000 -0.000 -1.924) 1.924 3.015 ( 0.000 0.000 -14.271) 14.271 3.027 ( 0.000 0.000 8.623) 8.623 3.027 ( 0.000 -0.000 8.623) 8.623 3.197 ( 0.000 0.000 2.776) 2.776 3.197 ( 0.000 -0.000 2.776) 2.776 3.203 ( 0.000 0.000 -3.005) 3.005 3.342 ( 0.000 0.000 1.394) 1.394 3.342 ( 0.000 0.000 1.394) 1.394 3.408 ( 0.000 0.000 -2.502) 2.502 3.432 ( -0.000 0.000 0.895) 0.895 3.432 ( 0.000 -0.000 0.895) 0.895 3.446 ( 0.000 0.000 -10.665) 10.665 3.726 ( 0.000 0.000 3.696) 3.696 3.798 ( 0.000 -0.000 2.284) 2.284 3.886 ( 0.000 -0.000 0.449) 0.449 3.967 ( 0.000 0.000 -0.529) 0.529 3.967 ( 0.000 -0.000 -0.529) 0.529 3.976 ( 0.000 0.000 -1.220) 1.220 4.000 ( -0.000 0.000 -1.454) 1.454 4.000 ( 0.000 -0.000 -1.454) 1.454 4.085 ( 0.000 0.000 -1.207) 1.207 4.085 ( 0.000 -0.000 -1.207) 1.207 4.131 ( -0.000 0.000 -1.324) 1.324 4.131 ( -0.000 -0.000 -1.324) 1.324 4.221 ( 0.000 -0.000 2.294) 2.294 4.425 ( 0.000 -0.000 -3.286) 3.286 7.468 ( 0.000 0.000 6.770) 6.770 7.468 ( 0.000 -0.000 6.770) 6.770 7.585 ( 0.000 0.000 3.395) 3.395 7.832 ( 0.000 0.000 -3.894) 3.894 7.911 ( 0.000 0.000 -5.853) 5.853 7.911 ( 0.000 -0.000 -5.853) 5.853 12.760 ( 0.000 0.000 10.271) 10.271 13.109 ( 0.000 0.000 2.496) 2.496 13.109 ( 0.000 -0.000 2.496) 2.496 13.331 ( 0.000 0.000 -3.210) 3.210 13.331 ( 0.000 -0.000 -3.210) 3.210 13.589 ( 0.000 0.000 -14.773) 14.773 13.658 ( 0.000 0.000 -0.514) 0.514 13.658 ( 0.000 -0.000 -0.514) 0.514 13.829 ( 0.000 0.000 -7.004) 7.004 13.829 ( -0.000 -0.000 -7.004) 7.004 14.392 ( 0.000 0.000 3.789) 3.789 14.476 ( 0.000 0.000 0.760) 0.760 14.924 ( 0.000 0.000 2.040) 2.040 14.924 ( 0.000 -0.000 2.040) 2.040 15.103 ( 0.000 0.000 -2.846) 2.846 15.103 ( 0.000 -0.000 -2.846) 2.846 15.267 ( 0.000 0.000 -5.248) 5.248 15.591 ( 0.000 0.000 -12.571) 12.571 16.111 ( 0.000 -0.000 7.546) 7.546 16.111 ( 0.000 0.000 7.546) 7.546 16.332 ( 0.000 -0.000 10.954) 10.954 16.332 ( -0.000 0.000 10.954) 10.954 16.490 ( 0.000 0.000 1.479) 1.479 16.589 ( 0.000 0.000 -1.338) 1.338 16.654 ( 0.000 0.000 9.099) 9.099 16.654 ( 0.000 0.000 9.099) 9.099 17.636 ( 0.000 0.000 5.287) 5.287 17.636 ( 0.000 -0.000 5.287) 5.287 17.983 ( 0.000 0.000 8.669) 8.669 18.086 ( 0.000 0.000 1.463) 1.463 18.086 ( 0.000 0.000 1.463) 1.463 18.153 ( 0.000 0.000 1.239) 1.239 18.836 ( 0.000 -0.000 -34.391) 34.391 18.836 ( 0.000 -0.000 -34.391) 34.391 19.447 ( 0.000 0.000 3.491) 3.491 20.063 ( 0.000 -0.000 -16.457) 16.457 21.005 ( 0.000 0.000 12.983) 12.983 21.005 ( 0.000 -0.000 12.983) 12.983 21.703 ( 0.000 0.000 -6.593) 6.593 21.703 ( 0.000 -0.000 -6.593) 6.593 22.094 ( 0.000 0.000 10.665) 10.665 22.094 ( 0.000 0.000 10.665) 10.665 22.400 ( 0.000 -0.000 1.409) 1.409 22.400 ( 0.000 -0.000 1.409) 1.409 22.554 ( 0.000 0.000 20.908) 20.908 22.973 ( 0.000 0.000 2.451) 2.451 23.069 ( 0.000 0.000 1.486) 1.486 23.069 ( -0.000 0.000 1.486) 1.486 23.329 ( 0.000 0.000 -8.673) 8.673 23.329 ( 0.000 -0.000 -8.673) 8.673 23.826 ( 0.000 0.000 2.002) 2.002 23.884 ( 0.000 0.000 2.051) 2.051 24.328 ( 0.000 0.000 8.425) 8.425 24.354 ( 0.000 -0.000 5.723) 5.723 24.496 ( 0.000 -0.000 4.869) 4.869 24.496 ( 0.000 0.000 4.869) 4.869 24.646 ( 0.000 -0.000 1.888) 1.888 24.646 ( 0.000 -0.000 1.888) 1.888 25.177 ( 0.000 0.000 2.603) 2.603 25.177 ( 0.000 -0.000 2.603) 2.603 25.342 ( 0.000 0.000 -5.945) 5.945 25.342 ( 0.000 -0.000 -5.945) 5.945 26.036 ( 0.000 0.000 7.421) 7.421 26.136 ( 0.000 0.000 5.698) 5.698 26.264 ( -0.000 0.000 12.785) 12.785 26.264 ( 0.000 -0.000 12.785) 12.785 26.807 ( 0.000 0.000 -5.629) 5.629 26.807 ( 0.000 0.000 -5.629) 5.629 27.395 ( 0.000 -0.000 28.253) 28.253 27.844 ( 0.000 0.000 13.170) 13.170 31.781 ( 0.000 0.000 -16.138) 16.138 31.812 ( 0.000 0.000 -16.329) 16.329 39.122 ( 0.000 0.000 0.199) 0.199 39.122 ( 0.000 -0.000 0.199) 0.199 39.160 ( 0.000 0.000 -0.879) 0.879 39.160 ( 0.000 -0.000 -0.879) 0.879 40.168 ( 0.000 0.000 1.556) 1.556 40.302 ( 0.000 0.000 -2.527) 2.527 42.376 ( 0.000 0.000 3.131) 3.131 42.376 ( 0.000 -0.000 3.131) 3.131 42.450 ( -0.000 0.000 0.842) 0.842 42.450 ( 0.000 -0.000 0.842) 0.842 42.556 ( 0.000 0.000 2.735) 2.735 42.766 ( 0.000 0.000 -3.499) 3.499 43.145 ( 0.000 0.000 1.700) 1.700 43.246 ( 0.000 0.000 -1.184) 1.184 43.331 ( 0.000 -0.000 1.524) 1.524 43.331 ( 0.000 -0.000 1.524) 1.524 43.399 ( 0.000 -0.000 -0.587) 0.587 43.399 ( 0.000 0.000 -0.587) 0.587 45.071 ( 0.000 0.000 1.403) 1.403 45.071 ( 0.000 0.000 1.403) 1.403 45.135 ( 0.000 0.000 -0.424) 0.424 45.135 ( 0.000 -0.000 -0.424) 0.424 45.218 ( 0.000 0.000 1.645) 1.645 45.270 ( 0.000 0.000 0.016) 0.016 ======================= Grid point 63 (14/26) ======================= q-point: ( 0.20 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.717 ( 2.171 0.397 13.312) 13.494 0.783 ( 4.093 6.582 13.510) 15.576 1.078 ( -4.026 -5.232 1.324) 6.733 1.146 ( -2.449 -2.013 -0.235) 3.179 1.198 ( -5.823 0.702 1.157) 5.978 1.267 ( 0.200 2.113 1.004) 2.349 1.364 ( -2.669 -2.634 3.018) 4.813 1.425 ( 0.758 -2.054 6.439) 6.801 1.512 ( 0.181 -0.984 -2.526) 2.717 1.539 ( 0.690 0.118 -0.835) 1.090 1.608 ( -3.505 -5.255 4.078) 7.518 1.670 ( -3.205 -0.366 -0.023) 3.226 1.720 ( 2.391 0.411 5.716) 6.210 1.744 ( -2.168 0.237 -0.661) 2.279 1.785 ( -1.018 1.728 1.039) 2.258 1.808 ( 0.211 -0.856 -1.009) 1.340 1.877 ( 1.117 2.997 1.086) 3.378 1.939 ( 1.281 -0.071 -0.094) 1.287 1.990 ( -0.609 3.875 1.317) 4.138 2.056 ( -0.144 0.163 -1.029) 1.052 2.128 ( 3.490 -1.729 0.315) 3.908 2.210 ( 1.574 1.931 1.528) 2.923 2.267 ( -0.109 -0.776 0.229) 0.817 2.320 ( 0.498 -1.691 -0.522) 1.838 2.349 ( 0.083 -0.334 0.041) 0.346 2.386 ( 0.559 0.383 0.856) 1.092 2.437 ( 1.905 1.325 0.307) 2.340 2.472 ( 1.866 2.561 0.295) 3.182 2.616 ( -4.093 -4.454 3.954) 7.227 2.670 ( 0.384 -1.995 3.646) 4.174 2.749 ( -0.888 2.388 1.696) 3.061 2.801 ( -2.733 -2.536 1.225) 3.924 2.889 ( 0.885 -0.437 -1.758) 2.016 2.919 ( -5.195 1.746 -2.299) 5.943 2.959 ( -0.367 -1.150 0.190) 1.222 3.028 ( 1.256 1.070 0.475) 1.716 3.082 ( 2.445 0.776 4.418) 5.109 3.189 ( -0.389 0.204 1.120) 1.203 3.212 ( 0.745 1.320 1.027) 1.831 3.250 ( 3.006 1.003 -1.979) 3.736 3.342 ( 0.390 -0.445 -0.119) 0.604 3.371 ( 1.612 1.043 0.187) 1.929 3.404 ( 1.327 0.271 -1.433) 1.972 3.436 ( 0.754 -0.266 -0.223) 0.830 3.456 ( 0.894 0.050 -8.140) 8.189 3.489 ( 2.299 2.631 -0.745) 3.573 3.713 ( -1.011 -0.963 2.959) 3.272 3.770 ( -1.929 -0.779 2.132) 2.979 3.861 ( -1.311 -0.548 0.221) 1.438 3.921 ( -2.010 -2.037 -0.859) 2.988 3.985 ( 1.369 -0.101 -0.789) 1.584 3.995 ( 0.805 -0.027 -0.657) 1.040 4.014 ( 1.019 1.537 -1.272) 2.240 4.037 ( 1.259 0.815 -1.672) 2.246 4.088 ( 0.101 0.544 -0.807) 0.978 4.103 ( 1.372 1.175 -0.511) 1.878 4.134 ( 0.389 0.914 -1.165) 1.531 4.161 ( 1.994 0.472 -0.810) 2.203 4.205 ( -1.176 -0.616 1.944) 2.354 4.383 ( -3.042 -1.901 -2.407) 4.320 7.381 ( -5.208 -2.078 6.952) 8.931 7.506 ( 3.063 1.773 5.352) 6.416 7.645 ( 2.524 2.636 2.918) 4.673 7.837 ( -0.265 0.420 -4.707) 4.733 7.889 ( -1.482 0.213 -4.185) 4.445 7.944 ( 2.712 -1.459 -5.812) 6.578 12.783 ( 2.144 0.981 9.298) 9.592 13.059 ( -3.817 -1.812 3.121) 5.253 13.113 ( 0.584 -1.151 3.155) 3.409 13.346 ( 1.726 1.335 -5.099) 5.546 13.391 ( 2.919 2.817 -4.629) 6.155 13.538 ( -2.844 -0.929 -10.834) 11.239 13.657 ( 0.927 -0.923 -1.555) 2.032 13.717 ( 3.522 2.208 -1.019) 4.280 13.835 ( 1.424 -1.054 -6.910) 7.133 13.909 ( 4.695 4.582 -8.478) 10.720 14.361 ( -2.556 -1.549 3.529) 4.625 14.400 ( -5.142 -3.606 2.657) 6.820 14.920 ( -0.110 1.968 3.253) 3.803 14.944 ( 0.693 -0.354 0.948) 1.226 15.083 ( 0.626 -2.072 -3.113) 3.792 15.137 ( -0.645 2.952 -4.338) 5.286 15.262 ( 1.111 -1.938 -5.753) 6.172 15.451 ( -6.737 -6.078 -6.554) 11.194 16.131 ( 0.884 1.643 5.906) 6.193 16.148 ( 0.467 0.136 6.247) 6.266 16.236 ( -2.745 8.520 7.682) 11.796 16.464 ( 1.340 0.251 1.551) 2.065 16.531 ( -0.161 -0.731 -1.538) 1.711 16.558 ( 4.887 0.474 -4.575) 6.711 16.627 ( 2.307 0.541 0.642) 2.455 16.977 ( 17.461 9.956 23.397) 30.845 17.592 ( -4.332 1.251 -2.179) 5.008 17.661 ( 0.845 0.704 6.829) 6.917 17.950 ( -3.268 0.471 7.519) 8.212 18.019 ( -3.486 -3.057 0.608) 4.676 18.100 ( -3.398 4.054 1.368) 5.463 18.227 ( 4.482 -0.937 1.925) 4.967 18.367 ( -16.909 -1.419 -21.128) 27.099 19.169 ( 15.164 -17.202 -21.294) 31.294 19.560 ( 6.385 8.872 -6.452) 12.693 19.840 ( -13.629 -5.521 -4.117) 15.270 20.866 ( 1.681 -7.466 5.702) 9.544 21.237 ( 6.883 6.820 8.029) 12.584 21.527 ( -7.824 -7.340 -10.366) 14.918 21.775 ( -0.224 1.957 -4.303) 4.733 22.053 ( -2.234 -0.946 11.418) 11.672 22.087 ( -0.177 -2.089 10.765) 10.967 22.332 ( -4.089 -2.416 3.158) 5.703 22.355 ( -2.421 -1.354 3.199) 4.234 22.656 ( 4.664 4.825 16.213) 17.547 22.956 ( -1.819 1.233 1.927) 2.923 23.084 ( 2.328 -1.461 2.068) 3.440 23.154 ( 5.460 2.030 1.594) 6.039 23.309 ( -1.806 0.726 -6.319) 6.612 23.360 ( 2.042 2.636 -5.965) 6.834 23.848 ( 0.775 0.629 1.768) 2.031 23.900 ( 1.103 -0.624 3.709) 3.920 24.213 ( -6.681 -6.251 10.261) 13.748 24.316 ( -2.402 2.792 7.363) 8.233 24.492 ( -1.476 0.189 1.998) 2.491 24.521 ( -0.240 -0.829 3.634) 3.735 24.625 ( 4.685 1.989 -0.553) 5.119 24.766 ( 3.595 3.982 -0.986) 5.454 25.177 ( -0.317 0.356 2.152) 2.204 25.283 ( 6.311 3.688 0.369) 7.319 25.328 ( -0.534 0.219 -5.178) 5.210 25.405 ( 4.486 4.183 -4.765) 7.767 25.999 ( -2.437 -1.924 7.032) 7.687 26.085 ( -4.576 -1.065 5.872) 7.520 26.191 ( -0.484 -2.867 7.411) 7.961 26.341 ( -0.069 5.653 15.290) 16.302 26.642 ( -11.392 -1.328 -7.084) 13.480 26.898 ( 5.799 -4.645 -3.222) 8.099 27.446 ( 4.529 1.024 27.882) 28.266 27.744 ( -5.660 -4.536 20.514) 21.758 31.774 ( -0.546 -0.274 -16.317) 16.329 31.786 ( -1.627 -0.913 -15.854) 15.963 39.127 ( 0.332 0.326 0.070) 0.470 39.153 ( 0.652 0.109 -0.846) 1.073 39.160 ( 0.041 0.224 -0.861) 0.891 39.171 ( 1.982 1.076 -1.757) 2.858 40.168 ( 0.003 0.075 1.488) 1.490 40.294 ( -0.493 -0.278 -2.179) 2.251 42.373 ( 0.056 0.016 3.206) 3.207 42.389 ( 0.819 0.339 3.126) 3.249 42.447 ( -0.134 -0.280 0.966) 1.014 42.454 ( 0.192 0.336 1.001) 1.073 42.543 ( -0.999 -0.559 2.327) 2.593 42.648 ( -7.608 -4.405 1.506) 8.920 43.143 ( -0.113 0.048 1.662) 1.666 43.193 ( -1.905 -0.881 0.971) 2.312 43.330 ( -0.594 0.828 1.402) 1.733 43.386 ( 1.591 0.280 -0.476) 1.684 43.415 ( 1.220 0.587 -0.630) 1.493 43.441 ( 3.313 1.239 -2.260) 4.197 45.069 ( 0.429 0.013 0.993) 1.082 45.088 ( 1.008 0.279 1.365) 1.720 45.124 ( -0.100 -1.126 -0.499) 1.236 45.151 ( 0.485 1.424 -0.374) 1.550 45.214 ( -0.488 0.106 1.361) 1.450 45.257 ( -1.045 -0.539 0.114) 1.181 ======================= Grid point 64 (15/26) ======================= q-point: ( 0.40 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.768 ( 3.424 0.013 8.162) 8.851 0.892 ( 0.072 1.137 10.448) 10.510 0.970 ( -1.561 1.167 4.453) 4.861 1.056 ( -4.084 -1.053 3.862) 5.719 1.119 ( -2.928 2.526 2.918) 4.845 1.213 ( -6.068 -2.454 3.692) 7.515 1.345 ( 1.392 0.569 1.793) 2.340 1.392 ( -2.144 -1.441 2.291) 3.453 1.475 ( -0.737 -2.269 0.156) 2.390 1.547 ( 1.187 -2.358 -3.225) 4.167 1.594 ( 2.461 -1.329 -1.310) 3.089 1.628 ( 0.017 1.420 -0.565) 1.528 1.723 ( -1.582 2.011 -1.153) 2.806 1.740 ( -1.756 -2.059 -1.470) 3.080 1.779 ( 2.385 -1.063 0.567) 2.672 1.845 ( -0.364 4.038 -1.112) 4.204 1.933 ( 2.420 1.822 0.284) 3.043 1.967 ( 0.888 2.858 0.166) 2.997 2.008 ( -1.237 1.692 1.544) 2.603 2.089 ( 2.888 -0.187 1.560) 3.288 2.156 ( 1.585 0.733 2.788) 3.290 2.242 ( -0.088 0.115 -0.919) 0.930 2.276 ( 0.681 -1.026 2.229) 2.547 2.300 ( 0.270 -1.637 -2.136) 2.705 2.329 ( -1.726 -1.229 5.166) 5.583 2.361 ( -0.543 -2.849 2.349) 3.732 2.489 ( 0.146 1.223 0.526) 1.339 2.511 ( 1.579 0.602 1.507) 2.265 2.535 ( 0.694 -0.839 2.488) 2.716 2.623 ( -5.857 -3.359 4.346) 8.029 2.704 ( 0.896 -0.914 -0.932) 1.583 2.745 ( -0.599 -2.240 1.460) 2.741 2.845 ( -2.982 1.634 -0.891) 3.515 2.950 ( 0.970 4.020 -0.910) 4.234 2.965 ( -0.274 1.436 2.695) 3.067 3.051 ( -0.768 0.265 4.661) 4.732 3.101 ( 0.594 -0.414 -4.724) 4.779 3.202 ( 1.074 0.722 2.300) 2.639 3.253 ( 1.329 1.832 2.667) 3.498 3.281 ( -0.620 0.162 -0.712) 0.958 3.349 ( 1.916 -1.177 -0.987) 2.455 3.410 ( 0.520 1.324 -2.788) 3.130 3.433 ( 1.263 -0.287 -4.958) 5.125 3.441 ( 0.332 -0.742 -1.983) 2.143 3.483 ( 2.255 0.178 -2.498) 3.369 3.530 ( -0.422 1.028 -1.398) 1.785 3.680 ( -0.964 -0.787 2.014) 2.367 3.741 ( -0.937 0.215 1.108) 1.467 3.847 ( 0.458 -0.471 0.031) 0.658 3.873 ( -1.066 -1.903 -0.461) 2.230 3.999 ( 0.472 -0.092 -0.425) 0.642 4.005 ( 0.773 -0.611 -0.399) 1.063 4.039 ( 0.209 0.769 -1.366) 1.581 4.056 ( 0.727 0.009 -0.701) 1.010 4.097 ( -0.171 1.172 -0.066) 1.186 4.133 ( -0.243 2.147 -0.128) 2.165 4.151 ( 0.880 -0.481 -0.268) 1.038 4.164 ( -1.113 -0.633 0.391) 1.338 4.217 ( 2.008 1.093 -0.154) 2.291 4.309 ( -2.513 -1.885 -1.735) 3.589 7.298 ( -2.620 -0.086 7.646) 8.083 7.586 ( 2.359 2.878 2.703) 4.600 7.691 ( -0.523 2.569 0.409) 2.653 7.810 ( -2.440 0.694 -5.882) 6.406 7.889 ( 1.812 -1.699 -0.473) 2.529 7.956 ( 1.426 -2.792 -4.153) 5.204 12.852 ( 4.161 1.559 6.773) 8.100 12.958 ( -4.515 -2.893 5.403) 7.612 13.111 ( 0.424 -0.889 3.881) 4.004 13.387 ( 0.449 2.358 -8.691) 9.016 13.432 ( -1.609 1.950 -8.471) 8.840 13.531 ( 2.898 -0.696 -4.777) 5.631 13.644 ( -1.534 -0.366 -1.083) 1.913 13.804 ( 4.075 -0.266 -1.209) 4.259 13.850 ( 1.227 -1.173 -7.047) 7.249 14.035 ( 3.139 4.645 -8.958) 10.568 14.284 ( -3.253 -2.834 3.705) 5.687 14.290 ( -2.532 -1.681 2.902) 4.202 14.929 ( -0.883 0.434 2.294) 2.496 14.964 ( 1.378 1.874 2.340) 3.300 15.047 ( -2.703 -0.893 -2.958) 4.105 15.172 ( 3.329 0.392 -6.839) 7.616 15.241 ( -0.739 -4.751 -6.373) 7.983 15.349 ( -0.315 -1.857 -4.798) 5.155 16.149 ( -0.442 1.571 4.004) 4.324 16.174 ( 0.243 2.400 4.407) 5.024 16.296 ( -2.861 10.085 -1.552) 10.597 16.476 ( 2.055 -3.147 -0.424) 3.782 16.518 ( -0.025 -0.376 -0.739) 0.829 16.626 ( 3.687 -3.450 -5.581) 7.526 16.744 ( 2.404 13.909 -0.422) 14.122 17.111 ( -10.049 -1.873 -2.506) 10.525 17.614 ( 2.362 8.142 4.570) 9.631 17.675 ( -0.055 0.066 6.402) 6.402 17.886 ( -3.531 0.639 5.026) 6.175 17.954 ( -2.204 5.202 1.967) 5.982 18.053 ( -5.311 6.953 5.203) 10.179 18.255 ( 3.346 -2.571 2.210) 4.763 18.328 ( 2.966 0.085 5.737) 6.459 19.056 ( 5.416 -29.092 -5.233) 30.051 19.669 ( 2.936 0.034 -2.786) 4.048 19.725 ( 1.518 -4.716 -7.466) 8.960 20.920 ( 10.917 -5.305 -2.891) 12.477 21.223 ( -9.647 -3.604 -10.705) 14.854 21.442 ( 3.566 -0.480 1.219) 3.799 21.751 ( -3.976 2.890 -2.857) 5.685 22.017 ( -0.649 -0.702 11.815) 11.853 22.070 ( 0.310 -1.354 10.921) 11.009 22.268 ( -1.295 -0.598 4.159) 4.397 22.310 ( -0.897 -1.382 3.773) 4.117 22.745 ( 1.253 2.307 12.587) 12.858 22.940 ( -1.548 1.595 1.731) 2.817 23.122 ( 3.540 -1.327 1.997) 4.276 23.210 ( 0.848 -3.202 -2.237) 3.997 23.304 ( 1.515 -0.830 1.225) 2.117 23.442 ( -1.797 10.460 -2.240) 10.847 23.828 ( -1.166 -4.157 11.374) 12.166 23.875 ( -0.361 -2.055 4.032) 4.540 24.104 ( 0.147 -3.325 6.096) 6.945 24.334 ( -2.377 6.517 5.679) 8.966 24.457 ( -1.469 0.808 2.074) 2.667 24.503 ( -1.944 1.203 3.480) 4.164 24.755 ( 5.682 1.954 -4.730) 7.647 24.820 ( -0.211 0.289 -4.413) 4.427 25.174 ( -0.437 0.546 1.841) 1.969 25.286 ( -1.619 0.257 -5.559) 5.796 25.425 ( 2.546 3.126 0.690) 4.090 25.533 ( 1.746 6.104 -2.603) 6.862 25.960 ( -0.169 0.793 4.160) 4.238 26.001 ( -3.473 -0.659 4.558) 5.768 26.204 ( 4.167 0.989 2.521) 4.969 26.358 ( -8.201 4.318 7.695) 12.047 26.414 ( -8.805 1.657 4.591) 10.067 26.925 ( 6.786 -10.860 -1.777) 12.929 27.538 ( 4.854 -0.443 27.031) 27.467 27.636 ( -1.883 -3.691 25.818) 26.148 31.759 ( -0.604 -0.264 -16.133) 16.147 31.763 ( -0.415 -0.141 -16.513) 16.519 39.138 ( 0.501 0.217 -0.237) 0.595 39.150 ( -0.203 -0.416 -0.496) 0.678 39.162 ( -0.070 0.212 -0.548) 0.592 39.216 ( 1.085 0.730 -3.425) 3.666 40.169 ( -0.061 0.158 1.379) 1.389 40.286 ( -0.192 -0.108 -1.973) 1.985 42.377 ( 0.232 0.027 3.360) 3.368 42.413 ( 1.521 0.458 3.195) 3.568 42.440 ( -0.376 -0.342 1.539) 1.621 42.461 ( 0.085 0.308 1.600) 1.632 42.506 ( -3.479 -2.014 3.068) 5.056 42.521 ( -1.024 -0.472 1.720) 2.057 43.146 ( 0.112 0.381 1.640) 1.687 43.166 ( -0.842 -0.076 1.232) 1.494 43.328 ( -0.605 0.844 1.194) 1.582 43.406 ( 0.561 0.072 -1.080) 1.219 43.443 ( 1.294 -0.185 -0.537) 1.414 43.482 ( 0.824 -0.072 -2.046) 2.207 45.083 ( 1.017 -0.008 0.525) 1.145 45.099 ( 0.007 -0.852 0.762) 1.143 45.115 ( 0.520 -0.818 0.233) 0.997 45.176 ( 0.549 1.717 -0.345) 1.835 45.205 ( -0.802 0.325 0.936) 1.275 45.229 ( -1.232 -0.384 0.381) 1.345 ======================= Grid point 68 (16/26) ======================= q-point: ( 0.20 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.753 ( 1.291 2.236 10.435) 10.750 0.884 ( 1.126 1.951 12.162) 12.369 1.008 ( -0.759 -1.315 3.694) 3.994 1.063 ( -1.600 -2.771 2.668) 4.167 1.209 ( -1.526 -2.643 1.636) 3.463 1.244 ( -2.351 -4.073 3.100) 5.632 1.317 ( -2.295 -3.975 1.317) 4.775 1.377 ( 0.819 1.419 1.131) 1.991 1.511 ( -0.711 -1.231 -1.000) 1.738 1.514 ( -0.685 -1.186 2.538) 2.883 1.545 ( -0.284 -0.492 -0.691) 0.895 1.626 ( -2.056 -3.562 -1.523) 4.385 1.717 ( 1.758 3.045 3.880) 5.236 1.742 ( 0.203 0.352 -4.876) 4.893 1.819 ( 0.852 1.475 -1.837) 2.505 1.849 ( 0.923 1.599 -1.421) 2.331 1.931 ( 0.008 0.015 0.036) 0.039 1.959 ( 1.719 2.978 0.708) 3.511 2.052 ( 2.054 3.558 7.493) 8.546 2.093 ( -0.188 -0.325 -1.255) 1.310 2.107 ( 1.619 2.803 -0.544) 3.282 2.250 ( 0.517 0.895 -1.556) 1.868 2.260 ( 0.001 0.002 -0.749) 0.749 2.287 ( -0.509 -0.882 0.206) 1.039 2.312 ( -0.929 -1.609 2.228) 2.901 2.389 ( -0.537 -0.929 3.948) 4.091 2.474 ( -0.896 -1.551 1.102) 2.103 2.487 ( 0.350 0.606 2.361) 2.463 2.560 ( -0.934 -1.617 5.177) 5.503 2.608 ( -0.934 -1.618 1.655) 2.496 2.723 ( -1.923 -3.331 -3.629) 5.288 2.759 ( -1.453 -2.517 5.244) 5.995 2.843 ( -2.191 -3.795 -2.067) 4.845 2.963 ( 2.240 3.879 3.776) 5.859 2.984 ( 1.500 2.598 0.967) 3.152 3.035 ( 0.461 0.799 -2.611) 2.769 3.142 ( 0.936 1.622 3.454) 3.929 3.201 ( 0.774 1.340 3.236) 3.587 3.232 ( 0.404 0.700 -2.954) 3.063 3.265 ( 0.460 0.796 -0.811) 1.226 3.367 ( 0.999 1.730 -0.277) 2.017 3.373 ( 0.296 0.513 -2.547) 2.614 3.423 ( 0.751 1.301 -1.369) 2.032 3.436 ( -0.097 -0.168 -1.303) 1.317 3.471 ( 0.426 0.738 -8.019) 8.064 3.537 ( 1.060 1.835 0.286) 2.138 3.689 ( -0.543 -0.940 2.685) 2.896 3.746 ( -0.727 -1.259 1.916) 2.405 3.844 ( -0.481 -0.832 0.110) 0.967 3.872 ( -1.351 -2.340 -0.857) 2.835 3.986 ( 0.059 0.102 -0.938) 0.946 3.998 ( 0.238 0.413 -0.314) 0.571 4.043 ( 0.572 0.991 -0.926) 1.472 4.045 ( 0.046 0.080 -1.456) 1.459 4.114 ( 0.758 1.312 -0.695) 1.667 4.128 ( 0.812 1.406 0.267) 1.645 4.163 ( 0.066 0.115 -0.535) 0.551 4.175 ( 0.848 1.469 -0.876) 1.909 4.192 ( 0.145 0.252 1.215) 1.250 4.323 ( -2.105 -3.646 -1.683) 4.534 7.323 ( -1.630 -2.823 7.130) 7.840 7.584 ( 3.207 5.555 3.310) 7.218 7.711 ( 1.836 3.180 1.125) 3.841 7.845 ( 0.069 0.119 -3.085) 3.088 7.886 ( -1.017 -1.761 -5.041) 5.436 7.889 ( -1.471 -2.548 -3.503) 4.574 12.824 ( 1.761 3.051 7.170) 7.989 13.006 ( -2.289 -3.965 2.312) 5.130 13.067 ( -1.150 -1.992 7.073) 7.438 13.411 ( 2.224 3.852 -7.782) 8.964 13.450 ( 1.350 2.338 -5.345) 5.988 13.511 ( -0.647 -1.121 -9.095) 9.187 13.687 ( 1.686 2.920 -1.704) 3.778 13.738 ( 0.184 0.318 -2.544) 2.571 13.813 ( -0.572 -0.991 -6.040) 6.148 14.035 ( 3.997 6.923 -7.372) 10.874 14.303 ( -2.816 -4.878 2.846) 6.311 14.305 ( -2.174 -3.766 3.209) 5.404 14.939 ( -0.030 -0.053 1.494) 1.495 14.967 ( 1.079 1.870 2.473) 3.283 15.047 ( -0.992 -1.718 -1.395) 2.426 15.169 ( -0.180 -0.312 -5.933) 5.944 15.212 ( -1.061 -1.838 -7.068) 7.379 15.337 ( -1.865 -3.230 -4.428) 5.789 16.167 ( 0.893 1.547 3.515) 3.943 16.182 ( 1.440 2.495 6.804) 7.389 16.395 ( 3.159 5.471 -2.701) 6.870 16.444 ( -1.927 -3.339 -1.765) 4.240 16.513 ( 0.061 0.106 -0.760) 0.770 16.545 ( -0.264 -0.458 -3.847) 3.884 16.782 ( 8.714 15.093 -5.053) 18.145 17.294 ( 9.181 15.903 21.777) 28.485 17.561 ( -2.994 -5.186 -10.017) 11.670 17.699 ( 1.487 2.575 7.802) 8.350 17.975 ( 1.571 2.721 14.826) 15.156 17.983 ( -0.553 -0.958 0.288) 1.144 18.123 ( -3.723 -6.449 -11.422) 13.635 18.163 ( 1.095 1.896 5.271) 5.707 18.352 ( -0.324 -0.562 -6.967) 6.997 18.809 ( -10.355 -17.935 -2.513) 20.861 19.650 ( 0.047 0.081 -5.282) 5.283 19.675 ( -4.351 -7.536 -0.032) 8.701 20.781 ( -0.296 -0.512 0.100) 0.600 21.349 ( -4.209 -7.290 -11.140) 13.963 21.353 ( 1.825 3.160 2.213) 4.268 21.794 ( -0.194 -0.336 -1.970) 2.008 22.034 ( -0.938 -1.624 11.661) 11.811 22.036 ( -0.696 -1.206 12.262) 12.341 22.289 ( -1.028 -1.781 3.466) 4.030 22.306 ( -1.394 -2.415 4.063) 4.928 22.747 ( 1.749 3.030 11.234) 11.766 22.976 ( 0.211 0.366 2.116) 2.158 23.067 ( 0.262 0.453 2.174) 2.236 23.176 ( -0.665 -1.153 -0.628) 1.471 23.296 ( 0.033 0.058 -1.104) 1.106 23.513 ( 5.927 10.266 2.387) 12.093 23.849 ( -0.677 -1.172 1.629) 2.117 23.865 ( -1.825 -3.162 9.764) 10.424 24.090 ( -3.191 -5.526 5.603) 8.492 24.354 ( 1.446 2.504 -1.475) 3.246 24.476 ( -0.137 -0.238 2.478) 2.493 24.533 ( 0.160 0.277 5.300) 5.309 24.706 ( 2.837 4.914 -2.257) 6.107 24.827 ( 0.575 0.996 -3.928) 4.093 25.186 ( 0.229 0.396 2.354) 2.398 25.308 ( -0.406 -0.704 -6.663) 6.712 25.420 ( 4.053 7.020 -1.400) 8.226 25.541 ( 4.030 6.980 -2.970) 8.589 25.973 ( 0.536 0.929 3.658) 3.812 26.042 ( -1.753 -3.037 4.599) 5.783 26.147 ( 0.144 0.250 5.810) 5.817 26.474 ( 3.464 6.000 17.773) 19.075 26.595 ( -2.971 -5.146 -8.647) 10.492 26.715 ( -6.316 -10.939 -0.184) 12.633 27.484 ( 1.515 2.624 28.099) 28.262 27.635 ( -2.803 -4.856 25.993) 26.591 31.764 ( -0.508 -0.880 -16.004) 16.037 31.765 ( -0.292 -0.505 -16.498) 16.508 39.135 ( 0.220 0.380 -0.052) 0.442 39.148 ( -0.178 -0.308 -0.536) 0.643 39.172 ( 0.376 0.652 -0.970) 1.227 39.200 ( 0.764 1.323 -2.996) 3.363 40.170 ( 0.070 0.122 1.427) 1.434 40.288 ( -0.174 -0.301 -2.060) 2.089 42.376 ( 0.180 0.311 3.659) 3.677 42.400 ( 0.408 0.707 2.835) 2.950 42.440 ( -0.271 -0.469 1.212) 1.327 42.462 ( 0.297 0.515 1.395) 1.516 42.525 ( -0.600 -1.040 1.743) 2.117 42.535 ( -2.984 -5.169 3.451) 6.894 43.147 ( 0.209 0.362 1.614) 1.668 43.175 ( -0.434 -0.752 1.064) 1.373 43.340 ( 0.020 0.035 1.600) 1.601 43.399 ( 0.663 1.148 -0.938) 1.624 43.441 ( 0.668 1.158 -0.512) 1.431 43.460 ( 0.244 0.423 -2.441) 2.490 45.074 ( 0.288 0.499 1.094) 1.236 45.093 ( 0.073 0.126 0.758) 0.771 45.106 ( -0.443 -0.767 -0.230) 0.915 45.179 ( 0.793 1.373 0.065) 1.587 45.217 ( 0.025 0.044 0.626) 0.628 45.238 ( -0.715 -1.239 0.226) 1.449 ======================= Grid point 69 (17/26) ======================= q-point: ( 0.40 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.789 ( -1.572 2.723 9.345) 9.860 0.881 ( 0.984 -1.704 9.900) 10.094 1.001 ( -0.298 0.517 4.936) 4.972 1.063 ( -0.407 0.705 4.899) 4.966 1.144 ( -0.204 0.353 -0.576) 0.706 1.169 ( 0.893 -1.546 3.524) 3.950 1.312 ( 0.535 -0.927 5.670) 5.770 1.364 ( 1.095 -1.896 5.094) 5.545 1.488 ( 1.865 -3.231 -1.513) 4.026 1.509 ( -2.099 3.635 -0.651) 4.247 1.536 ( 0.612 -1.061 -3.938) 4.124 1.604 ( 2.262 -3.918 -1.016) 4.637 1.754 ( -1.114 1.930 -5.051) 5.521 1.767 ( -1.965 3.403 -4.533) 5.999 1.828 ( -1.852 3.208 -0.214) 3.710 1.878 ( 0.949 -1.643 -0.534) 1.971 1.921 ( 0.070 -0.122 -2.398) 2.402 1.983 ( 1.076 -1.864 -2.735) 3.481 2.096 ( -2.944 5.098 3.511) 6.855 2.105 ( -1.201 2.080 -1.404) 2.782 2.168 ( 0.962 -1.666 2.570) 3.210 2.214 ( 1.092 -1.891 2.472) 3.298 2.263 ( 0.636 -1.101 -0.007) 1.272 2.273 ( -0.365 0.632 5.498) 5.546 2.336 ( 0.069 -0.119 5.783) 5.785 2.343 ( -1.998 3.461 2.919) 4.949 2.460 ( 2.337 -4.047 3.352) 5.751 2.466 ( 1.583 -2.741 3.376) 4.628 2.574 ( 0.628 -1.088 0.759) 1.468 2.577 ( -0.058 0.100 1.123) 1.129 2.670 ( -1.076 1.863 0.169) 2.158 2.740 ( -0.805 1.394 -1.067) 1.932 2.804 ( 3.078 -5.332 1.579) 6.356 2.999 ( 0.241 -0.418 -2.865) 2.905 3.013 ( -2.416 4.184 5.536) 7.348 3.088 ( -0.748 1.295 3.408) 3.722 3.108 ( -0.568 0.984 -3.823) 3.988 3.215 ( -0.352 0.609 2.867) 2.952 3.265 ( 0.058 -0.100 -0.082) 0.142 3.270 ( 0.874 -1.513 1.595) 2.366 3.365 ( -1.398 2.422 -3.456) 4.445 3.404 ( 0.768 -1.330 -2.827) 3.217 3.433 ( -0.187 0.324 -0.864) 0.941 3.447 ( -0.439 0.760 -8.158) 8.205 3.468 ( 0.877 -1.520 -2.532) 3.081 3.554 ( -0.575 0.996 0.279) 1.183 3.684 ( -0.700 1.213 2.466) 2.836 3.729 ( 0.821 -1.422 1.823) 2.454 3.838 ( 0.247 -0.428 -0.249) 0.553 3.843 ( 0.421 -0.729 -0.571) 1.017 3.987 ( 0.411 -0.712 -0.844) 1.178 4.004 ( -0.162 0.281 0.001) 0.325 4.045 ( -0.091 0.157 -1.144) 1.158 4.053 ( 0.198 -0.343 -0.442) 0.593 4.128 ( -0.766 1.326 0.201) 1.545 4.145 ( 0.141 -0.245 0.044) 0.286 4.155 ( 0.010 -0.017 -0.279) 0.279 4.182 ( -1.257 2.178 -0.485) 2.561 4.227 ( 0.129 -0.224 -0.333) 0.422 4.265 ( 1.125 -1.949 -1.221) 2.561 7.292 ( 0.171 -0.295 7.423) 7.431 7.672 ( -2.737 4.740 0.983) 5.561 7.742 ( -0.981 1.699 -1.555) 2.504 7.823 ( -0.343 0.595 -2.231) 2.334 7.847 ( 1.223 -2.119 0.494) 2.496 7.881 ( 2.191 -3.795 -5.194) 6.795 12.888 ( -0.653 1.131 3.646) 3.873 12.927 ( -0.137 0.237 5.153) 5.160 13.050 ( 2.023 -3.504 8.142) 9.092 13.451 ( -1.406 2.435 -9.876) 10.268 13.471 ( -0.686 1.188 -7.313) 7.441 13.512 ( 0.183 -0.316 -6.608) 6.618 13.694 ( -2.453 4.249 -1.418) 5.107 13.783 ( 0.772 -1.337 -1.553) 2.190 13.786 ( 2.325 -4.028 -6.234) 7.778 14.134 ( -2.033 3.520 -8.436) 9.364 14.233 ( 0.695 -1.204 4.127) 4.355 14.254 ( 1.094 -1.895 2.456) 3.290 14.938 ( -0.369 0.640 2.429) 2.539 14.992 ( -0.137 0.237 3.068) 3.080 15.016 ( 0.825 -1.428 -1.641) 2.326 15.170 ( 0.247 -0.427 -7.391) 7.407 15.185 ( 0.341 -0.590 -7.366) 7.398 15.314 ( 0.668 -1.157 -4.200) 4.408 16.191 ( -1.171 2.028 4.284) 4.882 16.209 ( -0.501 0.868 4.524) 4.634 16.396 ( 2.004 -3.471 -1.766) 4.380 16.452 ( -2.934 5.082 -6.149) 8.500 16.509 ( 0.177 -0.306 1.701) 1.737 16.547 ( 2.058 -3.564 -6.819) 7.964 17.132 ( -4.774 8.269 -20.441) 22.562 17.210 ( -12.122 20.995 3.099) 24.441 17.571 ( 5.103 -8.839 2.847) 10.596 17.729 ( -0.858 1.485 6.236) 6.468 17.937 ( -3.514 6.087 3.915) 8.046 18.035 ( -1.465 2.537 -3.357) 4.456 18.167 ( 4.570 -7.916 -1.376) 9.244 18.197 ( -1.181 2.045 25.630) 25.739 18.348 ( -0.690 1.196 6.813) 6.952 18.494 ( 10.643 -18.434 0.898) 21.305 19.616 ( 1.867 -3.234 -0.665) 3.793 19.628 ( 1.766 -3.058 -3.767) 5.163 20.783 ( 3.069 -5.316 -8.462) 10.454 21.267 ( -3.153 5.461 -6.781) 9.260 21.391 ( 2.505 -4.339 -0.481) 5.033 21.783 ( -0.316 0.547 -1.070) 1.242 22.012 ( -0.127 0.220 12.017) 12.019 22.030 ( 0.966 -1.673 12.210) 12.362 22.269 ( -0.148 0.257 3.721) 3.733 22.281 ( 0.573 -0.992 4.231) 4.384 22.775 ( -0.366 0.635 9.089) 9.119 22.976 ( -0.856 1.483 2.097) 2.707 23.094 ( 0.493 -0.854 1.999) 2.229 23.136 ( 1.662 -2.879 -0.037) 3.325 23.307 ( -0.424 0.734 0.770) 1.146 23.684 ( -5.373 9.306 2.641) 11.065 23.760 ( 0.428 -0.742 15.842) 15.865 23.840 ( 1.617 -2.801 4.601) 5.623 24.031 ( 1.414 -2.449 1.412) 3.161 24.395 ( -0.762 1.320 -4.228) 4.494 24.494 ( -0.501 0.867 3.556) 3.694 24.513 ( 0.161 -0.278 3.682) 3.696 24.780 ( -0.277 0.480 -3.939) 3.978 24.813 ( 0.273 -0.472 -4.655) 4.687 25.190 ( -0.372 0.645 2.347) 2.462 25.299 ( -0.376 0.651 -6.642) 6.684 25.509 ( -2.557 4.429 -1.190) 5.251 25.598 ( 0.354 -0.613 -1.570) 1.722 25.995 ( -0.691 1.197 4.671) 4.871 26.013 ( -0.442 0.766 2.001) 2.188 26.248 ( -2.665 4.615 2.766) 6.005 26.378 ( -2.533 4.388 -3.707) 6.278 26.549 ( -3.021 5.233 18.457) 19.421 26.635 ( 9.505 -16.464 -3.889) 19.404 27.530 ( 0.131 -0.227 27.897) 27.898 27.571 ( 1.257 -2.178 27.716) 27.829 31.756 ( -0.007 0.013 -16.338) 16.338 31.759 ( 0.104 -0.179 -16.534) 16.535 39.140 ( -0.012 0.021 -0.208) 0.209 39.143 ( 0.086 -0.148 -0.327) 0.369 39.180 ( -0.816 1.413 -1.326) 2.103 39.213 ( 0.547 -0.947 -2.914) 3.112 40.172 ( -0.055 0.095 1.390) 1.394 40.285 ( 0.018 -0.031 -2.087) 2.088 42.381 ( -0.185 0.321 4.009) 4.026 42.416 ( 0.148 -0.256 2.704) 2.721 42.426 ( 0.347 -0.601 1.959) 2.078 42.472 ( -0.224 0.388 2.389) 2.431 42.477 ( 0.279 -0.484 2.231) 2.300 42.512 ( 0.205 -0.356 1.261) 1.326 43.154 ( -0.226 0.391 1.523) 1.588 43.164 ( 0.083 -0.144 1.272) 1.283 43.339 ( -0.121 0.209 1.616) 1.634 43.419 ( -0.579 1.002 -1.757) 2.104 43.444 ( -0.253 0.437 -0.662) 0.833 43.466 ( 0.791 -1.371 -1.451) 2.147 45.085 ( -0.038 0.066 0.292) 0.302 45.088 ( -0.016 0.028 0.987) 0.987 45.099 ( 0.420 -0.728 0.310) 0.896 45.205 ( -0.162 0.280 0.837) 0.898 45.207 ( -0.425 0.736 -0.328) 0.911 45.222 ( 0.254 -0.440 0.334) 0.609 ======================= Grid point 79 (18/26) ======================= q-point: (-0.20 0.40 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.787 ( -1.978 3.426 9.625) 10.406 0.812 ( -2.683 4.646 10.751) 12.015 1.036 ( 3.653 -6.328 3.334) 8.032 1.037 ( 2.700 -4.676 3.172) 6.262 1.097 ( 2.367 -4.099 0.359) 4.747 1.221 ( 1.726 -2.989 5.949) 6.878 1.361 ( 1.255 -2.175 4.340) 5.014 1.394 ( 2.863 -4.958 1.697) 5.971 1.519 ( -1.344 2.327 -3.315) 4.267 1.557 ( 0.400 -0.692 -0.421) 0.903 1.603 ( 1.269 -2.198 -2.979) 3.914 1.605 ( -0.610 1.057 -0.899) 1.516 1.699 ( 0.802 -1.390 -0.493) 1.679 1.766 ( -0.477 0.827 0.473) 1.065 1.800 ( -1.825 3.161 3.184) 4.844 1.846 ( -0.281 0.487 -3.346) 3.393 1.866 ( -1.260 2.182 2.094) 3.276 1.910 ( 0.904 -1.566 0.490) 1.873 2.021 ( -2.704 4.684 7.778) 9.473 2.080 ( -1.086 1.881 -1.107) 2.438 2.176 ( 0.141 -0.243 -0.695) 0.749 2.219 ( -0.252 0.436 -2.682) 2.729 2.270 ( -0.578 1.002 0.820) 1.418 2.343 ( 0.403 -0.698 1.808) 1.979 2.364 ( -0.254 0.441 0.672) 0.843 2.383 ( -0.576 0.998 -0.861) 1.439 2.467 ( -0.663 1.148 5.268) 5.433 2.480 ( -0.137 0.237 2.226) 2.242 2.595 ( 1.578 -2.734 -0.695) 3.233 2.640 ( 0.889 -1.540 6.745) 6.975 2.719 ( 1.525 -2.641 -3.066) 4.324 2.768 ( 1.852 -3.208 6.754) 7.703 2.800 ( 1.683 -2.914 0.169) 3.369 2.909 ( 0.175 -0.303 -4.503) 4.516 2.947 ( 0.020 -0.035 1.141) 1.142 3.043 ( -1.392 2.412 1.532) 3.178 3.133 ( -0.280 0.485 -3.257) 3.305 3.183 ( -0.570 0.988 4.865) 4.997 3.227 ( -0.783 1.357 2.764) 3.177 3.279 ( -0.064 0.111 -0.692) 0.704 3.377 ( -1.028 1.781 -1.665) 2.646 3.383 ( -0.892 1.545 -1.817) 2.546 3.435 ( -0.840 1.455 -3.583) 3.957 3.448 ( -0.191 0.330 -3.683) 3.702 3.497 ( -1.141 1.977 -2.654) 3.501 3.503 ( -0.574 0.995 -0.928) 1.477 3.698 ( 0.599 -1.037 1.691) 2.072 3.731 ( 1.112 -1.926 0.955) 2.421 3.853 ( -0.180 0.311 0.298) 0.467 3.897 ( 0.752 -1.303 -0.515) 1.591 3.999 ( 0.243 -0.421 -1.332) 1.418 4.016 ( -0.529 0.916 -0.124) 1.065 4.021 ( -0.615 1.064 -0.296) 1.264 4.055 ( -0.497 0.861 -1.025) 1.428 4.096 ( -0.253 0.438 -0.203) 0.545 4.099 ( -0.153 0.265 -0.541) 0.622 4.158 ( 0.073 -0.127 -0.009) 0.147 4.182 ( -0.381 0.660 -0.206) 0.789 4.193 ( -0.661 1.146 0.442) 1.395 4.330 ( 1.854 -3.210 -1.772) 4.109 7.297 ( 2.198 -3.808 8.014) 9.141 7.561 ( -1.976 3.423 2.792) 4.840 7.662 ( -0.239 0.414 1.568) 1.639 7.801 ( 1.386 -2.401 -6.901) 7.437 7.907 ( -1.276 2.210 -0.925) 2.715 7.984 ( -0.356 0.616 -3.977) 4.040 12.836 ( -2.214 3.835 8.164) 9.287 13.009 ( 1.649 -2.857 4.491) 5.572 13.090 ( 1.560 -2.702 2.820) 4.206 13.374 ( -0.700 1.212 -6.490) 6.639 13.409 ( 0.078 -0.136 -10.381) 10.382 13.534 ( -1.658 2.872 -3.959) 5.165 13.691 ( -0.418 0.723 -3.289) 3.394 13.767 ( -1.613 2.793 -1.227) 3.451 13.855 ( -0.472 0.818 -3.831) 3.945 13.993 ( -3.111 5.389 -10.632) 12.319 14.309 ( 1.934 -3.350 3.210) 5.027 14.318 ( 2.643 -4.578 3.398) 6.285 14.912 ( -0.260 0.450 5.048) 5.075 14.954 ( -0.055 0.095 -0.880) 0.886 15.050 ( 2.146 -3.717 -3.376) 5.461 15.168 ( -2.477 4.291 -6.568) 8.227 15.305 ( -0.918 1.590 -5.569) 5.864 15.372 ( 2.353 -4.075 -5.982) 7.611 16.124 ( 0.068 -0.118 3.452) 3.455 16.142 ( -0.031 0.053 4.733) 4.734 16.171 ( 0.364 -0.631 3.088) 3.173 16.500 ( -0.036 0.062 -2.131) 2.132 16.521 ( -1.786 3.093 0.195) 3.577 16.630 ( 0.546 -0.946 -0.826) 1.369 16.656 ( -1.680 2.910 -4.732) 5.804 17.252 ( -6.408 11.098 17.029) 21.312 17.380 ( 7.581 -13.130 -10.903) 18.675 17.684 ( -1.194 2.069 5.831) 6.302 17.867 ( 2.262 -3.918 3.818) 5.920 17.912 ( 2.494 -4.319 4.036) 6.416 17.989 ( 2.913 -5.046 2.075) 6.185 18.281 ( -1.168 2.023 1.674) 2.874 18.331 ( -2.214 3.835 6.093) 7.533 19.476 ( -0.993 1.720 -5.957) 6.279 19.568 ( -2.337 4.047 -3.086) 5.600 19.771 ( -2.054 3.557 -11.646) 12.349 20.963 ( -2.929 5.073 -9.904) 11.507 21.344 ( -3.593 6.223 9.817) 12.166 21.413 ( 4.151 -7.189 -11.126) 13.881 21.699 ( 3.834 -6.640 -4.968) 9.136 22.033 ( 0.432 -0.748 11.258) 11.291 22.069 ( 1.040 -1.802 11.029) 11.224 22.292 ( 0.687 -1.189 3.834) 4.072 22.317 ( 0.822 -1.423 3.659) 4.011 22.712 ( -1.853 3.210 15.845) 16.273 22.922 ( 0.551 -0.954 1.571) 1.919 23.135 ( -1.490 2.580 1.774) 3.467 23.224 ( 0.351 -0.608 -3.009) 3.090 23.312 ( -2.681 4.643 1.776) 5.648 23.365 ( -0.046 0.080 -7.182) 7.183 23.865 ( -0.669 1.159 3.739) 3.971 23.950 ( -1.742 3.016 5.184) 6.246 24.115 ( 3.907 -6.767 13.895) 15.941 24.219 ( 2.018 -3.495 10.493) 11.243 24.457 ( 1.351 -2.340 1.079) 2.909 24.493 ( 1.871 -3.242 3.413) 5.065 24.727 ( -3.755 6.505 -6.382) 9.856 24.810 ( -1.384 2.398 -2.354) 3.634 25.171 ( 0.052 -0.090 1.449) 1.453 25.286 ( 0.479 -0.830 -3.218) 3.358 25.411 ( -2.514 4.354 1.159) 5.160 25.440 ( -1.078 1.868 -3.148) 3.816 25.968 ( 0.809 -1.401 6.178) 6.387 26.010 ( 1.833 -3.175 5.015) 6.213 26.190 ( 0.480 -0.832 3.884) 4.001 26.264 ( 2.190 -3.793 11.911) 12.691 26.440 ( 5.335 -9.241 -4.209) 11.471 27.035 ( -3.026 5.242 -0.937) 6.125 27.544 ( -2.996 5.190 26.652) 27.318 27.682 ( 1.562 -2.706 24.115) 24.316 31.763 ( 0.556 -0.964 -15.995) 16.034 31.764 ( 0.343 -0.593 -16.525) 16.539 39.135 ( -0.340 0.588 -0.152) 0.696 39.153 ( 0.123 -0.214 -0.430) 0.496 39.168 ( -0.328 0.569 -0.963) 1.165 39.200 ( -0.648 1.123 -3.014) 3.281 40.167 ( 0.033 -0.058 1.374) 1.375 40.287 ( 0.172 -0.297 -1.931) 1.961 42.378 ( -0.276 0.478 3.166) 3.214 42.406 ( -0.562 0.973 3.356) 3.539 42.442 ( 0.262 -0.453 1.549) 1.635 42.459 ( -0.300 0.519 1.114) 1.265 42.524 ( 0.674 -1.167 1.683) 2.156 42.535 ( 3.029 -5.247 3.367) 6.931 43.142 ( -0.033 0.058 1.667) 1.668 43.167 ( 0.610 -1.057 1.280) 1.769 43.317 ( 0.264 -0.458 1.148) 1.264 43.407 ( -0.667 1.155 -0.714) 1.513 43.447 ( -0.966 1.673 -0.949) 2.153 43.478 ( -0.474 0.821 -2.094) 2.299 45.084 ( -0.610 1.057 0.148) 1.230 45.109 ( -0.609 1.054 1.663) 2.061 45.134 ( 0.116 -0.200 0.098) 0.251 45.146 ( -0.280 0.485 -0.986) 1.134 45.200 ( 0.431 -0.746 1.295) 1.555 45.234 ( 0.896 -1.552 0.366) 1.829 ======================= Grid point 83 (19/26) ======================= q-point: (-0.40 0.60 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.856 ( 1.381 2.392 5.110) 5.809 0.863 ( -0.379 -0.657 6.610) 6.653 0.947 ( -1.694 -2.935 7.981) 8.671 0.977 ( 1.191 2.063 5.107) 5.635 1.096 ( -0.932 -1.615 2.051) 2.772 1.137 ( -1.452 -2.515 2.298) 3.703 1.319 ( -1.135 -1.966 6.602) 6.982 1.330 ( -1.558 -2.698 6.007) 6.767 1.534 ( 1.638 2.837 -0.956) 3.413 1.569 ( -0.032 -0.055 -4.897) 4.898 1.591 ( -0.682 -1.182 -3.723) 3.965 1.601 ( -1.764 -3.055 -1.277) 3.751 1.705 ( 1.445 2.503 -3.441) 4.493 1.771 ( 1.113 1.928 -0.495) 2.281 1.832 ( 0.849 1.471 0.370) 1.738 1.836 ( 1.175 2.035 -2.632) 3.529 1.903 ( -2.212 -3.832 -0.228) 4.431 1.904 ( -1.627 -2.818 -2.855) 4.328 2.084 ( 3.135 5.429 3.845) 7.355 2.140 ( 0.887 1.537 -2.108) 2.756 2.166 ( -0.853 -1.477 3.745) 4.115 2.192 ( -1.437 -2.490 4.277) 5.153 2.313 ( 1.655 2.867 5.525) 6.441 2.332 ( 0.646 1.119 0.874) 1.560 2.351 ( 2.335 4.045 0.924) 4.761 2.395 ( 0.881 1.526 4.941) 5.246 2.457 ( -2.192 -3.797 0.685) 4.438 2.471 ( -1.456 -2.521 4.718) 5.544 2.572 ( 0.168 0.291 -1.469) 1.507 2.608 ( -0.161 -0.279 2.159) 2.183 2.695 ( 0.407 0.705 -1.530) 1.733 2.710 ( -0.630 -1.090 3.235) 3.471 2.793 ( -2.463 -4.266 3.108) 5.824 2.902 ( -1.210 -2.096 -6.561) 6.993 2.953 ( 0.820 1.420 3.485) 3.852 3.081 ( 1.264 2.190 2.565) 3.602 3.121 ( -0.021 -0.036 -4.870) 4.870 3.205 ( -0.132 -0.228 5.905) 5.911 3.250 ( -0.049 -0.084 2.383) 2.385 3.265 ( -0.406 -0.703 -0.318) 0.872 3.399 ( 0.974 1.688 -0.350) 1.980 3.409 ( 0.194 0.335 -3.104) 3.129 3.447 ( 0.251 0.435 -5.104) 5.129 3.452 ( 0.051 0.089 -6.371) 6.372 3.512 ( -0.128 -0.222 -1.092) 1.121 3.521 ( 0.481 0.834 0.032) 0.963 3.682 ( 0.404 0.700 0.909) 1.216 3.712 ( -0.945 -1.637 0.227) 1.904 3.865 ( 0.401 0.695 -0.083) 0.807 3.876 ( 0.196 0.339 -0.110) 0.406 3.992 ( -0.450 -0.779 -0.877) 1.256 4.025 ( 0.424 0.735 0.231) 0.879 4.035 ( -0.082 -0.141 -0.108) 0.196 4.065 ( 0.082 0.141 -0.421) 0.451 4.097 ( 0.406 0.703 0.013) 0.812 4.116 ( -0.430 -0.744 0.512) 1.000 4.136 ( -0.478 -0.828 -0.404) 1.038 4.183 ( 0.561 0.971 -0.220) 1.143 4.234 ( 0.442 0.766 -0.530) 1.031 4.280 ( -0.821 -1.422 -1.338) 2.118 7.256 ( -0.796 -1.378 8.452) 8.600 7.612 ( 0.918 1.591 1.456) 2.344 7.657 ( -0.808 -1.400 0.390) 1.663 7.771 ( -0.753 -1.305 -6.971) 7.132 7.940 ( 1.276 2.210 -0.445) 2.591 7.980 ( -0.113 -0.195 -2.168) 2.180 12.918 ( 0.345 0.598 8.659) 8.686 12.939 ( 1.976 3.422 3.757) 5.452 13.056 ( -2.901 -5.024 3.094) 6.575 13.391 ( 0.145 0.252 -9.789) 9.793 13.395 ( -0.480 -0.831 -7.867) 7.926 13.598 ( 1.359 2.353 -4.770) 5.490 13.671 ( 2.479 4.294 -1.738) 5.254 13.802 ( -2.974 -5.152 -5.090) 7.829 13.875 ( 1.249 2.163 0.055) 2.498 14.063 ( 0.892 1.544 -11.198) 11.339 14.260 ( -0.419 -0.726 3.732) 3.826 14.263 ( -0.562 -0.973 2.939) 3.146 14.921 ( 0.074 0.128 5.280) 5.282 14.963 ( -0.116 -0.200 -0.869) 0.899 14.995 ( -1.210 -2.095 -4.649) 5.241 15.247 ( 1.400 2.424 -7.690) 8.184 15.280 ( 1.811 3.137 -5.245) 6.375 15.341 ( -1.020 -1.767 -5.481) 5.848 16.129 ( -0.831 -1.440 -0.193) 1.674 16.152 ( -0.551 -0.954 2.758) 2.970 16.164 ( -1.986 -3.440 0.629) 4.022 16.524 ( 0.440 0.762 -1.929) 2.120 16.547 ( 1.555 2.693 -3.520) 4.697 16.613 ( -3.082 -5.338 -3.201) 6.945 16.681 ( 0.381 0.659 -1.107) 1.344 17.154 ( 5.740 9.941 -0.967) 11.520 17.427 ( -7.628 -13.212 7.232) 16.883 17.722 ( 1.616 2.799 4.273) 5.358 17.855 ( -0.253 -0.438 5.788) 5.810 17.873 ( -2.340 -4.054 3.351) 5.757 17.892 ( -2.557 -4.430 5.949) 7.846 18.319 ( 1.359 2.354 4.682) 5.414 18.359 ( -0.087 -0.151 6.694) 6.697 19.459 ( 10.835 18.767 0.605) 21.679 19.708 ( -0.935 -1.619 -5.831) 6.124 19.743 ( -1.271 -2.202 -5.238) 5.822 21.078 ( -1.049 -1.818 -23.057) 23.152 21.245 ( 8.102 14.033 -1.681) 16.291 21.480 ( -0.171 -0.296 5.193) 5.204 21.576 ( -6.673 -11.558 -4.021) 13.939 22.022 ( 0.410 0.710 11.510) 11.539 22.052 ( -1.041 -1.804 10.975) 11.171 22.281 ( 0.879 1.522 3.807) 4.194 22.305 ( -0.271 -0.469 3.313) 3.357 22.750 ( 0.236 0.409 15.202) 15.209 22.913 ( -0.346 -0.599 1.431) 1.590 23.170 ( 0.553 0.959 0.401) 1.177 23.208 ( -1.310 -2.269 -2.090) 3.352 23.367 ( 0.367 0.637 -8.349) 8.381 23.373 ( 1.879 3.255 3.746) 5.306 23.902 ( 1.391 2.410 2.576) 3.792 23.919 ( 4.195 7.266 15.181) 17.345 24.125 ( -0.666 -1.153 6.874) 7.002 24.133 ( -6.764 -11.716 11.453) 17.726 24.435 ( -0.492 -0.853 3.005) 3.163 24.441 ( -1.396 -2.418 2.212) 3.562 24.817 ( 0.642 1.112 -6.571) 6.696 24.826 ( 0.651 1.127 -4.291) 4.484 25.171 ( 0.118 0.204 1.337) 1.357 25.279 ( 0.476 0.825 -3.759) 3.878 25.436 ( 0.335 0.580 2.736) 2.817 25.476 ( -1.947 -3.372 -0.361) 3.910 25.963 ( 0.020 0.035 3.618) 3.618 25.968 ( 0.041 0.071 2.873) 2.874 26.188 ( -1.667 -2.888 3.029) 4.505 26.214 ( -2.758 -4.778 9.670) 11.133 26.335 ( 0.066 0.115 -0.745) 0.757 27.088 ( 2.541 4.400 0.241) 5.087 27.613 ( 1.265 2.192 25.616) 25.741 27.644 ( 0.268 0.464 25.333) 25.338 31.754 ( -0.043 -0.075 -16.349) 16.349 31.756 ( -0.151 -0.262 -16.562) 16.565 39.145 ( 0.097 0.169 -0.261) 0.326 39.149 ( -0.001 -0.001 -0.257) 0.257 39.175 ( 0.746 1.292 -1.300) 1.979 39.209 ( -0.638 -1.105 -2.975) 3.237 40.166 ( -0.048 -0.084 1.303) 1.307 40.285 ( -0.017 -0.029 -1.888) 1.888 42.387 ( 0.460 0.796 3.251) 3.379 42.417 ( -0.751 -1.302 3.145) 3.486 42.438 ( 0.325 0.563 3.363) 3.425 42.465 ( 0.269 0.466 1.548) 1.639 42.477 ( -0.432 -0.748 2.064) 2.237 42.508 ( -0.291 -0.504 1.072) 1.220 43.145 ( 0.036 0.062 1.655) 1.656 43.154 ( -0.260 -0.450 1.472) 1.561 43.312 ( -0.274 -0.474 1.052) 1.186 43.423 ( 0.616 1.068 -1.100) 1.652 43.468 ( 0.463 0.802 -1.049) 1.399 43.479 ( -0.387 -0.671 -1.530) 1.715 45.105 ( 0.402 0.695 0.152) 0.817 45.109 ( 0.532 0.922 -0.005) 1.065 45.133 ( 0.444 0.770 1.521) 1.762 45.156 ( -0.787 -1.363 -0.963) 1.845 45.195 ( -0.100 -0.172 1.151) 1.168 45.209 ( -0.490 -0.848 0.629) 1.164 ======================= Grid point 93 (20/26) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.962 ( 0.000 -0.000 11.708) 11.708 0.962 ( 0.000 -0.000 11.708) 11.708 1.116 ( 0.000 0.000 -4.268) 4.268 1.116 ( 0.000 0.000 -4.268) 4.268 1.263 ( 0.000 0.000 3.114) 3.114 1.263 ( 0.000 0.000 3.114) 3.114 1.376 ( 0.000 0.000 -7.964) 7.964 1.376 ( -0.000 0.000 -7.964) 7.964 1.475 ( 0.000 0.000 2.296) 2.296 1.518 ( 0.000 0.000 -2.022) 2.022 1.749 ( 0.000 0.000 1.876) 1.876 1.749 ( 0.000 -0.000 1.876) 1.876 1.753 ( 0.000 0.000 0.572) 0.572 1.765 ( 0.000 0.000 -0.217) 0.217 1.788 ( 0.000 -0.000 -1.769) 1.769 1.788 ( -0.000 -0.000 -1.769) 1.769 1.986 ( 0.000 0.000 4.131) 4.131 1.986 ( 0.000 -0.000 4.131) 4.131 2.060 ( 0.000 0.000 -2.577) 2.577 2.060 ( 0.000 -0.000 -2.577) 2.577 2.190 ( 0.000 -0.000 22.500) 22.500 2.290 ( 0.000 0.000 3.943) 3.943 2.313 ( 0.000 -0.000 1.057) 1.057 2.313 ( 0.000 -0.000 1.057) 1.057 2.353 ( 0.000 0.000 3.009) 3.009 2.367 ( 0.000 -0.000 -3.843) 3.843 2.367 ( 0.000 -0.000 -3.843) 3.843 2.434 ( 0.000 0.000 3.261) 3.261 2.677 ( 0.000 0.000 -6.824) 6.824 2.692 ( 0.000 0.000 -5.777) 5.777 2.813 ( 0.000 0.000 4.242) 4.242 2.813 ( 0.000 0.000 4.242) 4.242 2.826 ( 0.000 0.000 1.330) 1.330 2.883 ( 0.000 0.000 -2.925) 2.925 2.883 ( 0.000 -0.000 -2.925) 2.925 3.004 ( 0.000 0.000 -14.253) 14.253 3.158 ( 0.000 0.000 5.004) 5.004 3.158 ( 0.000 -0.000 5.004) 5.004 3.219 ( 0.000 -0.000 -1.139) 1.139 3.219 ( 0.000 -0.000 -1.139) 1.139 3.350 ( 0.000 0.000 -0.305) 0.305 3.367 ( 0.000 0.000 -1.630) 1.630 3.390 ( 0.000 0.000 3.293) 3.293 3.390 ( 0.000 0.000 3.293) 3.293 3.436 ( 0.000 0.000 -0.952) 0.952 3.436 ( 0.000 -0.000 -0.952) 0.952 3.788 ( 0.000 0.000 2.398) 2.398 3.815 ( 0.000 0.000 -0.363) 0.363 3.911 ( 0.000 0.000 1.846) 1.846 3.947 ( 0.000 0.000 -1.762) 1.762 3.960 ( 0.000 0.000 -0.073) 0.073 3.960 ( 0.000 -0.000 -0.073) 0.073 3.971 ( 0.000 -0.000 -1.260) 1.260 3.971 ( 0.000 -0.000 -1.260) 1.260 4.076 ( 0.000 0.000 0.453) 0.453 4.076 ( -0.000 0.000 0.453) 0.453 4.099 ( 0.000 0.000 -1.730) 1.730 4.099 ( 0.000 -0.000 -1.730) 1.730 4.274 ( 0.000 0.000 3.480) 3.480 4.351 ( 0.000 0.000 -4.184) 4.184 7.616 ( 0.000 0.000 8.349) 8.349 7.616 ( 0.000 -0.000 8.349) 8.349 7.661 ( 0.000 0.000 4.373) 4.373 7.748 ( 0.000 0.000 -4.614) 4.614 7.776 ( 0.000 0.000 -7.994) 7.994 7.776 ( 0.000 -0.000 -7.994) 7.994 12.995 ( 0.000 0.000 13.976) 13.976 13.172 ( 0.000 0.000 4.003) 4.003 13.172 ( 0.000 -0.000 4.003) 4.003 13.256 ( 0.000 0.000 -4.402) 4.402 13.256 ( 0.000 -0.000 -4.402) 4.402 13.287 ( 0.000 0.000 -15.973) 15.973 13.660 ( 0.000 0.000 1.178) 1.178 13.660 ( 0.000 -0.000 1.178) 1.178 13.714 ( 0.000 0.000 -4.508) 4.508 13.714 ( 0.000 0.000 -4.508) 4.508 14.459 ( 0.000 0.000 2.659) 2.659 14.485 ( 0.000 0.000 -0.146) 0.146 14.976 ( 0.000 0.000 3.303) 3.303 14.976 ( 0.000 -0.000 3.303) 3.303 15.043 ( 0.000 0.000 -3.433) 3.433 15.043 ( 0.000 0.000 -3.433) 3.433 15.231 ( 0.000 0.000 2.223) 2.223 15.358 ( 0.000 0.000 -10.403) 10.403 16.245 ( 0.000 0.000 6.477) 6.477 16.245 ( 0.000 0.000 6.477) 6.477 16.353 ( 0.000 -0.000 -4.288) 4.288 16.353 ( 0.000 -0.000 -4.288) 4.288 16.525 ( 0.000 0.000 1.941) 1.941 16.560 ( 0.000 -0.000 -1.668) 1.668 17.092 ( 0.000 -0.000 30.065) 30.065 17.092 ( 0.000 0.000 30.065) 30.065 17.588 ( 0.000 0.000 -14.990) 14.990 17.588 ( 0.000 -0.000 -14.990) 14.990 18.114 ( 0.000 0.000 4.639) 4.639 18.116 ( -0.000 0.000 2.312) 2.312 18.116 ( 0.000 0.000 2.312) 2.312 18.162 ( 0.000 0.000 -0.672) 0.672 18.272 ( 0.000 -0.000 -18.898) 18.898 18.272 ( 0.000 -0.000 -18.898) 18.898 19.560 ( 0.000 0.000 8.479) 8.479 19.772 ( 0.000 0.000 -13.397) 13.397 21.259 ( 0.000 0.000 13.396) 13.396 21.259 ( 0.000 -0.000 13.396) 13.396 21.510 ( 0.000 0.000 -12.286) 12.286 21.510 ( 0.000 -0.000 -12.286) 12.286 22.290 ( 0.000 0.000 8.401) 8.401 22.290 ( 0.000 -0.000 8.401) 8.401 22.395 ( 0.000 0.000 -2.527) 2.527 22.395 ( 0.000 -0.000 -2.527) 2.527 22.863 ( 0.000 0.000 10.909) 10.909 22.983 ( 0.000 0.000 -2.156) 2.156 23.110 ( 0.000 0.000 2.968) 2.968 23.110 ( 0.000 -0.000 2.968) 2.968 23.191 ( -0.000 0.000 -5.592) 5.592 23.191 ( 0.000 -0.000 -5.592) 5.592 23.866 ( 0.000 0.000 2.001) 2.001 23.894 ( 0.000 0.000 -0.683) 0.683 24.433 ( 0.000 0.000 2.281) 2.281 24.434 ( 0.000 0.000 2.473) 2.473 24.587 ( 0.000 -0.000 4.283) 4.283 24.587 ( -0.000 0.000 4.283) 4.283 24.648 ( 0.000 -0.000 -1.731) 1.731 24.648 ( 0.000 -0.000 -1.731) 1.731 25.222 ( 0.000 0.000 2.086) 2.086 25.222 ( -0.000 -0.000 2.086) 2.086 25.264 ( 0.000 0.000 -2.621) 2.621 25.264 ( 0.000 -0.000 -2.621) 2.621 26.160 ( 0.000 0.000 4.812) 4.812 26.203 ( 0.000 0.000 0.659) 0.659 26.491 ( 0.000 0.000 10.710) 10.710 26.491 ( 0.000 -0.000 10.710) 10.710 26.673 ( 0.000 0.000 -8.250) 8.250 26.673 ( -0.000 -0.000 -8.250) 8.250 27.912 ( 0.000 0.000 20.626) 20.626 28.059 ( 0.000 0.000 5.138) 5.138 31.512 ( 0.000 0.000 -8.806) 8.806 31.527 ( 0.000 0.000 -10.211) 10.211 39.130 ( 0.000 0.000 0.552) 0.552 39.130 ( 0.000 -0.000 0.552) 0.552 39.143 ( 0.000 0.000 -0.848) 0.848 39.143 ( 0.000 -0.000 -0.848) 0.848 40.204 ( 0.000 0.000 2.208) 2.208 40.251 ( 0.000 0.000 -2.633) 2.633 42.430 ( 0.000 0.000 2.187) 2.187 42.430 ( -0.000 -0.000 2.187) 2.187 42.455 ( 0.000 -0.000 -0.453) 0.453 42.455 ( 0.000 -0.000 -0.453) 0.453 42.618 ( 0.000 -0.000 3.672) 3.672 42.693 ( 0.000 0.000 -3.994) 3.994 43.181 ( 0.000 0.000 1.962) 1.962 43.217 ( 0.000 0.000 -1.740) 1.740 43.360 ( -0.000 0.000 1.443) 1.443 43.360 ( 0.000 -0.000 1.443) 1.443 43.384 ( 0.000 0.000 -1.023) 1.023 43.384 ( 0.000 -0.000 -1.023) 1.023 45.099 ( 0.000 0.000 1.395) 1.395 45.099 ( 0.000 -0.000 1.395) 1.395 45.122 ( 0.000 0.000 -0.941) 0.941 45.122 ( 0.000 -0.000 -0.941) 0.941 45.248 ( 0.000 0.000 1.280) 1.280 45.265 ( 0.000 0.000 -0.544) 0.544 ======================= Grid point 94 (21/26) ======================= q-point: ( 0.20 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.948 ( -1.155 -0.798 10.144) 10.241 1.002 ( 1.986 3.786 8.630) 9.631 1.079 ( -2.564 -2.262 -2.487) 4.228 1.114 ( -0.117 -0.943 -3.403) 3.533 1.242 ( -2.780 0.891 4.165) 5.086 1.321 ( 4.003 0.874 4.281) 5.926 1.351 ( -0.480 -1.237 -5.463) 5.622 1.406 ( 1.433 0.436 -3.454) 3.765 1.480 ( -1.586 -1.213 -0.180) 2.005 1.492 ( 0.441 0.201 -1.692) 1.760 1.619 ( -6.845 -2.105 -0.010) 7.161 1.650 ( -5.247 -2.724 -2.716) 6.506 1.726 ( -1.740 -2.669 0.092) 3.187 1.745 ( -1.239 -1.408 -1.502) 2.403 1.805 ( 0.060 0.156 1.445) 1.454 1.830 ( 0.101 -1.078 -0.257) 1.113 1.960 ( -1.594 1.479 3.105) 3.791 2.003 ( -1.394 1.658 3.119) 3.797 2.022 ( -0.009 -1.475 0.965) 1.763 2.084 ( 1.083 -0.135 -1.630) 1.961 2.206 ( -0.671 0.288 4.595) 4.653 2.228 ( -2.288 -0.767 -0.307) 2.432 2.291 ( 0.177 -2.208 4.281) 4.820 2.319 ( -0.150 -0.548 0.084) 0.574 2.369 ( 3.482 2.084 7.645) 8.655 2.399 ( 1.532 1.311 2.861) 3.501 2.448 ( 4.372 1.833 -0.511) 4.768 2.490 ( 3.361 2.976 0.936) 4.586 2.669 ( -2.491 -1.163 -1.736) 3.251 2.696 ( -0.660 0.168 -1.470) 1.620 2.745 ( -1.733 -3.176 -1.855) 4.065 2.804 ( 0.278 -0.451 -1.722) 1.802 2.827 ( 0.496 -1.141 0.759) 1.457 2.883 ( -1.837 3.296 -1.483) 4.054 2.934 ( 1.654 0.087 -0.772) 1.827 3.024 ( 1.808 1.000 -6.359) 6.687 3.141 ( -1.973 0.151 1.813) 2.684 3.179 ( 0.533 2.091 0.837) 2.315 3.207 ( 1.499 -1.437 0.716) 2.196 3.234 ( 1.905 0.517 -0.723) 2.102 3.338 ( -0.672 -0.753 0.255) 1.041 3.353 ( -1.209 0.263 -0.856) 1.504 3.394 ( 0.609 0.760 1.797) 2.044 3.426 ( 1.217 -0.441 0.653) 1.449 3.442 ( 2.464 -0.612 0.736) 2.643 3.478 ( 1.278 2.817 -1.224) 3.327 3.763 ( -1.869 -1.358 1.988) 3.048 3.786 ( -2.390 -0.709 -0.303) 2.511 3.877 ( -1.749 -0.553 1.215) 2.200 3.901 ( -1.656 -1.832 -1.179) 2.736 3.974 ( 1.652 -0.526 -0.261) 1.753 3.978 ( 0.474 0.819 -0.751) 1.208 3.997 ( 1.416 1.284 -0.315) 1.937 4.007 ( 1.612 0.826 -1.266) 2.210 4.083 ( 0.835 0.187 0.418) 0.952 4.102 ( 0.151 1.809 -0.912) 2.031 4.110 ( 2.089 1.284 0.345) 2.476 4.136 ( 2.576 0.524 -1.601) 3.078 4.252 ( -1.776 -0.927 3.135) 3.720 4.321 ( -2.287 -1.423 -3.726) 4.597 7.532 ( -3.891 -2.636 8.212) 9.462 7.612 ( -0.517 0.648 4.210) 4.291 7.692 ( 0.017 0.363 0.815) 0.893 7.720 ( -2.057 0.779 -5.768) 6.173 7.822 ( 3.429 1.150 -2.694) 4.510 7.833 ( 4.091 0.567 -4.520) 6.123 12.987 ( -0.169 -0.640 11.437) 11.456 13.130 ( -1.848 -3.191 2.995) 4.750 13.197 ( -0.564 2.322 3.367) 4.129 13.228 ( 0.477 -0.121 -4.622) 4.649 13.267 ( -1.195 3.006 -7.136) 7.835 13.345 ( 4.548 -0.487 -8.506) 9.658 13.650 ( -0.059 0.111 1.101) 1.108 13.700 ( 1.465 -0.332 -2.648) 3.045 13.731 ( 4.111 0.027 -1.177) 4.276 13.777 ( 3.062 4.850 -4.751) 7.448 14.421 ( -3.072 -1.794 2.207) 4.187 14.435 ( -3.786 -2.497 0.760) 4.599 14.968 ( -0.088 -0.736 1.993) 2.127 14.998 ( 0.457 1.715 4.172) 4.534 15.025 ( 0.056 0.278 -3.434) 3.446 15.072 ( 0.400 0.125 -2.914) 2.944 15.198 ( -1.605 -2.157 0.747) 2.791 15.296 ( -3.809 -2.681 -7.954) 9.218 16.229 ( -0.427 -0.006 4.822) 4.841 16.273 ( -0.920 0.882 4.596) 4.769 16.322 ( -1.137 2.572 0.856) 2.939 16.422 ( 3.816 -0.275 -6.030) 7.141 16.507 ( 0.579 -2.891 0.986) 3.109 16.525 ( -3.481 0.869 -0.709) 3.657 16.812 ( -5.709 -4.449 19.698) 20.986 17.255 ( -16.695 -5.329 -18.888) 25.766 17.517 ( 13.509 10.358 16.871) 23.966 17.730 ( 2.941 1.909 -1.806) 3.944 18.013 ( -6.293 -0.323 0.300) 6.309 18.025 ( -3.411 -1.425 0.050) 3.697 18.143 ( -1.606 7.459 5.784) 9.575 18.202 ( 6.425 -3.431 -0.381) 7.294 18.308 ( 10.689 1.753 6.548) 12.657 18.652 ( 19.303 2.202 -27.447) 33.627 19.563 ( 0.114 1.182 4.848) 4.991 19.702 ( -4.851 -2.727 -8.560) 10.210 21.037 ( -8.913 -4.961 11.451) 15.335 21.278 ( -10.184 -8.692 -12.555) 18.355 21.438 ( 6.817 1.354 9.935) 12.125 21.634 ( 1.218 4.383 -9.496) 10.530 22.252 ( -2.429 -0.882 8.152) 8.552 22.276 ( -0.805 -1.536 7.738) 7.930 22.351 ( -2.449 -1.932 -1.637) 3.523 22.372 ( -1.895 -0.472 -1.768) 2.635 22.900 ( 2.048 0.485 8.104) 8.372 22.974 ( -1.556 1.239 -0.569) 2.069 23.120 ( 2.012 -1.780 2.197) 3.470 23.168 ( 0.900 1.118 -1.464) 2.050 23.224 ( 4.943 3.096 -1.051) 5.926 23.261 ( 4.441 5.053 -3.910) 7.781 23.892 ( 1.841 0.986 2.423) 3.199 23.924 ( 2.283 0.957 -0.562) 2.538 24.369 ( -4.235 -4.494 5.003) 7.947 24.402 ( -1.959 -1.280 1.481) 2.769 24.540 ( -1.833 -1.048 3.002) 3.670 24.591 ( -1.068 0.816 -0.753) 1.541 24.624 ( 0.827 1.149 3.797) 4.052 24.714 ( 1.595 1.295 -4.205) 4.680 25.216 ( -1.020 0.661 1.808) 2.178 25.251 ( -0.570 -1.234 -2.137) 2.533 25.314 ( 7.231 2.353 1.284) 7.712 25.344 ( 5.111 5.249 -1.987) 7.591 26.116 ( -3.090 -2.801 4.439) 6.091 26.153 ( -4.325 -1.541 0.806) 4.661 26.340 ( -4.500 -5.660 7.985) 10.773 26.494 ( -10.152 -1.616 -7.814) 12.912 26.610 ( 0.265 8.118 11.850) 14.367 26.796 ( 7.315 -4.172 -7.428) 11.229 27.946 ( 2.876 0.965 19.319) 19.555 28.054 ( -0.207 -0.326 8.207) 8.216 31.500 ( -0.949 -0.508 -9.184) 9.247 31.508 ( -1.374 -0.793 -9.916) 10.043 39.132 ( 0.073 0.285 0.400) 0.497 39.142 ( 0.322 -0.179 -0.469) 0.596 39.145 ( 0.753 0.391 -0.363) 0.923 39.150 ( 0.524 0.467 -0.657) 0.962 40.203 ( -0.111 0.016 2.119) 2.122 40.248 ( -0.205 -0.169 -2.490) 2.504 42.428 ( -0.005 0.258 2.262) 2.277 42.440 ( 0.847 0.108 2.010) 2.184 42.454 ( 0.138 -0.250 -0.397) 0.489 42.463 ( 0.368 0.598 -0.265) 0.751 42.592 ( -2.000 -1.129 2.676) 3.526 42.638 ( -4.020 -2.334 -1.845) 5.001 43.175 ( -0.344 -0.126 1.524) 1.567 43.196 ( -1.063 -0.589 -0.553) 1.335 43.358 ( -0.696 0.813 1.413) 1.772 43.379 ( 0.569 -0.400 -0.582) 0.907 43.404 ( 1.905 0.880 -0.276) 2.116 43.411 ( 2.255 0.982 -0.949) 2.636 45.091 ( -0.301 0.275 1.169) 1.238 45.111 ( -0.017 -0.864 -0.691) 1.107 45.117 ( 1.266 -0.207 1.204) 1.760 45.139 ( 0.440 1.446 -0.892) 1.755 45.240 ( -0.705 -0.243 1.128) 1.352 45.255 ( -0.834 -0.506 -0.435) 1.068 ======================= Grid point 95 (22/26) ======================= q-point: ( 0.40 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.926 ( -0.484 0.188 7.251) 7.270 1.009 ( -2.344 -0.668 0.205) 2.446 1.070 ( 0.732 1.355 3.030) 3.399 1.087 ( -0.763 -1.688 0.220) 1.866 1.210 ( -0.935 3.657 8.059) 8.899 1.301 ( -5.285 -0.944 5.141) 7.434 1.362 ( 2.825 -1.189 -2.067) 3.697 1.415 ( 0.188 -2.045 -1.267) 2.413 1.468 ( 1.111 -0.373 0.180) 1.186 1.502 ( -1.772 -1.380 -1.575) 2.743 1.531 ( 0.046 1.088 -2.902) 3.100 1.569 ( -2.145 -0.446 -4.022) 4.580 1.689 ( 0.398 -1.099 -0.001) 1.168 1.721 ( -0.423 -1.156 -2.139) 2.468 1.793 ( -1.510 1.046 1.530) 2.390 1.821 ( -0.019 0.823 -1.214) 1.466 1.942 ( 0.475 -2.129 2.245) 3.130 1.992 ( -1.652 1.954 -1.581) 3.008 2.028 ( 0.852 0.747 2.492) 2.737 2.068 ( -1.509 -1.938 -1.657) 2.963 2.188 ( -0.718 0.395 -1.208) 1.459 2.207 ( -0.630 -0.058 -2.726) 2.799 2.291 ( 1.049 -1.213 2.124) 2.661 2.323 ( 0.811 0.155 0.201) 0.850 2.444 ( 2.504 1.506 2.468) 3.825 2.468 ( 3.664 1.740 5.866) 7.132 2.529 ( 2.648 -0.018 3.774) 4.610 2.554 ( 1.057 0.468 2.759) 2.991 2.584 ( -3.162 -1.469 4.355) 5.578 2.626 ( -2.742 -1.875 1.739) 3.749 2.755 ( 0.692 1.501 -2.739) 3.199 2.794 ( -1.978 -1.389 3.782) 4.488 2.819 ( 2.031 -3.976 2.377) 5.059 2.866 ( -3.581 5.496 -6.559) 9.277 2.942 ( 0.713 -0.810 -3.503) 3.665 3.060 ( -0.029 0.136 -3.770) 3.773 3.125 ( -0.487 2.867 0.673) 2.985 3.221 ( 1.663 0.774 -0.449) 1.888 3.230 ( 1.281 -0.303 1.605) 2.076 3.281 ( 1.354 0.570 -0.712) 1.632 3.322 ( -0.225 -0.099 -0.043) 0.249 3.342 ( 0.502 -0.801 -1.501) 1.774 3.408 ( 0.247 0.552 0.280) 0.666 3.423 ( -0.551 -0.718 -0.899) 1.276 3.481 ( 2.436 -1.444 1.221) 3.084 3.510 ( -0.642 2.056 -1.342) 2.538 3.718 ( -1.361 -0.641 1.792) 2.340 3.744 ( -1.533 0.042 -0.717) 1.693 3.854 ( -0.184 -0.489 0.557) 0.764 3.865 ( -0.630 -1.288 -0.488) 1.515 3.995 ( 0.550 0.651 0.010) 0.853 3.998 ( 0.952 -0.223 -0.323) 1.030 4.021 ( 0.667 -0.038 0.021) 0.669 4.038 ( 0.954 0.533 -1.201) 1.624 4.104 ( 0.365 1.273 0.640) 1.471 4.121 ( 0.654 0.649 -1.061) 1.406 4.154 ( 1.043 0.648 0.800) 1.465 4.170 ( 0.166 -0.042 -0.328) 0.370 4.218 ( -0.370 -0.002 1.156) 1.214 4.262 ( -2.070 -1.580 -2.844) 3.856 7.464 ( -1.544 -0.988 9.202) 9.383 7.619 ( 0.057 1.530 -3.724) 4.026 7.666 ( -2.059 0.233 -0.162) 2.079 7.712 ( -0.614 1.103 -3.027) 3.280 7.880 ( 2.262 -0.197 -0.253) 2.285 7.893 ( 2.291 -0.857 -1.961) 3.135 12.987 ( 0.872 -0.762 7.181) 7.274 13.067 ( -0.992 -2.868 3.235) 4.436 13.199 ( -2.121 3.607 -0.420) 4.206 13.250 ( 0.738 0.521 3.281) 3.404 13.277 ( -0.777 2.010 -7.564) 7.865 13.406 ( 3.328 -1.918 -8.271) 9.119 13.647 ( -0.747 0.815 1.658) 1.993 13.716 ( 1.279 -1.234 -5.489) 5.770 13.813 ( 4.602 -1.447 1.621) 5.089 13.883 ( 1.558 5.486 -5.864) 8.180 14.340 ( -2.817 -1.924 1.752) 3.835 14.341 ( -2.835 -2.041 1.664) 3.870 14.963 ( -0.338 0.965 1.813) 2.082 14.994 ( -2.406 1.129 0.618) 2.728 15.050 ( 1.589 -0.426 -2.696) 3.158 15.068 ( 0.982 -0.298 -0.850) 1.332 15.144 ( -1.147 -3.705 0.173) 3.882 15.241 ( -0.447 -0.339 -6.158) 6.183 16.232 ( 0.185 1.303 2.999) 3.275 16.251 ( -1.858 1.103 1.839) 2.837 16.307 ( -3.871 3.335 4.538) 6.834 16.431 ( -0.209 -1.824 -5.302) 5.611 16.509 ( 0.140 1.712 -0.006) 1.718 16.532 ( 3.905 -3.783 -3.014) 6.216 16.780 ( -0.142 6.327 5.232) 8.211 16.946 ( -10.359 -5.740 -11.080) 16.218 17.724 ( 3.214 3.224 5.053) 6.801 17.762 ( -0.431 0.596 1.487) 1.659 17.951 ( -1.079 -0.320 2.515) 2.755 17.976 ( -2.202 0.962 -0.014) 2.403 18.218 ( -4.358 13.612 7.106) 15.961 18.282 ( 6.132 -4.749 -0.291) 7.761 18.524 ( 5.512 9.133 15.588) 18.889 18.852 ( 13.188 -19.013 -15.526) 27.865 19.596 ( 1.655 1.145 -1.782) 2.688 19.625 ( -0.598 -1.727 -3.814) 4.230 20.910 ( 1.141 -4.243 2.628) 5.120 21.025 ( -9.958 -3.881 -8.862) 13.884 21.528 ( 4.516 -2.884 6.404) 8.351 21.656 ( -3.104 4.964 -6.375) 8.656 22.214 ( -0.803 -0.615 7.748) 7.814 22.253 ( -0.454 -0.417 6.899) 6.926 22.304 ( -0.900 -0.923 -0.586) 1.416 22.340 ( -0.841 -0.585 -1.077) 1.486 22.919 ( 0.968 -1.275 5.119) 5.363 22.960 ( -1.503 1.627 0.011) 2.215 23.142 ( 1.896 -0.694 0.935) 2.225 23.168 ( -0.340 -0.779 -1.743) 1.939 23.336 ( 5.343 -2.291 1.986) 6.143 23.384 ( -1.203 10.285 -3.097) 10.809 23.929 ( 0.947 1.106 3.413) 3.710 23.960 ( 1.387 -1.278 0.916) 2.097 24.262 ( -0.110 -6.471 7.977) 10.272 24.359 ( -2.977 2.146 -2.105) 4.231 24.535 ( 1.108 1.676 4.922) 5.316 24.582 ( -2.230 0.698 3.338) 4.074 24.665 ( 2.480 2.005 -3.266) 4.565 24.720 ( -1.033 -1.300 -5.630) 5.869 25.205 ( -0.834 0.741 1.272) 1.692 25.227 ( -0.526 -0.791 -1.425) 1.713 25.449 ( 4.454 1.331 1.544) 4.898 25.485 ( 2.866 5.187 -2.270) 6.346 26.034 ( -1.692 -2.058 2.901) 3.938 26.057 ( -4.338 -0.631 0.848) 4.465 26.257 ( -0.464 -1.100 3.013) 3.241 26.318 ( -6.780 -1.930 -3.377) 7.816 26.664 ( -5.400 11.926 12.319) 17.976 26.847 ( 7.782 -11.356 -6.620) 15.276 28.006 ( 2.572 0.165 16.846) 17.042 28.048 ( -0.078 -0.694 12.715) 12.734 31.480 ( -0.630 -0.298 -9.680) 9.705 31.481 ( -0.710 -0.362 -9.767) 9.800 39.136 ( 0.130 0.181 0.081) 0.237 39.141 ( 0.028 -0.235 -0.380) 0.448 39.156 ( 0.227 0.157 0.084) 0.289 39.170 ( 0.558 0.437 -1.449) 1.613 40.201 ( -0.136 0.135 1.984) 1.993 40.243 ( -0.062 -0.174 -2.309) 2.316 42.432 ( 0.032 0.284 2.119) 2.138 42.453 ( 0.214 -0.332 -0.023) 0.396 42.464 ( 1.417 0.308 1.763) 2.283 42.481 ( 0.730 0.896 0.148) 1.165 42.543 ( -2.200 -1.223 1.068) 2.734 42.548 ( -2.690 -1.495 0.634) 3.143 43.173 ( 0.000 0.155 1.019) 1.031 43.181 ( -0.399 -0.103 0.189) 0.454 43.354 ( -0.690 0.888 1.478) 1.857 43.382 ( 0.385 -0.565 -1.390) 1.549 43.438 ( 1.079 0.221 0.128) 1.109 43.450 ( 0.994 0.304 -1.173) 1.568 45.093 ( 0.206 0.128 0.514) 0.569 45.101 ( -0.174 -0.594 -0.313) 0.693 45.136 ( 1.336 -0.926 1.501) 2.212 45.162 ( 0.053 1.835 -1.092) 2.136 45.224 ( -0.656 -0.149 0.791) 1.038 45.233 ( -0.855 -0.386 -0.117) 0.945 ======================= Grid point 99 (23/26) ======================= q-point: ( 0.20 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.951 ( 0.207 0.358 8.817) 8.826 1.001 ( -0.624 -1.081 1.004) 1.602 1.066 ( -0.397 -0.687 -2.105) 2.250 1.122 ( 0.801 1.387 3.681) 4.014 1.230 ( -2.023 -3.504 1.640) 4.365 1.310 ( -1.844 -3.194 3.149) 4.850 1.354 ( 1.261 2.185 -0.312) 2.542 1.406 ( 0.424 0.734 1.623) 1.831 1.451 ( -0.104 -0.180 1.776) 1.788 1.517 ( 0.955 1.655 -4.679) 5.054 1.549 ( -2.773 -4.802 -0.873) 5.613 1.581 ( -1.526 -2.643 -1.840) 3.564 1.663 ( -0.412 -0.713 -1.109) 1.382 1.735 ( -1.238 -2.145 -1.053) 2.691 1.784 ( -0.728 -1.261 -1.643) 2.195 1.810 ( -0.066 -0.115 -0.768) 0.779 1.940 ( -0.798 -1.383 1.358) 2.096 1.998 ( -1.174 -2.033 0.546) 2.410 2.064 ( 1.243 2.153 -0.828) 2.620 2.089 ( 0.765 1.324 0.899) 1.774 2.195 ( -1.040 -1.800 -2.137) 2.981 2.200 ( -1.030 -1.785 -2.155) 2.982 2.285 ( 1.265 2.191 4.751) 5.382 2.316 ( 0.550 0.953 1.654) 1.987 2.434 ( 1.403 2.430 1.963) 3.424 2.438 ( 2.407 4.169 10.663) 11.699 2.501 ( 1.550 2.684 -0.814) 3.205 2.537 ( 0.055 0.095 4.335) 4.337 2.638 ( -2.019 -3.498 -1.684) 4.376 2.658 ( -1.415 -2.450 2.406) 3.714 2.674 ( -1.772 -3.069 1.925) 4.033 2.801 ( 0.589 1.020 -3.417) 3.614 2.806 ( -0.145 -0.251 2.207) 2.227 2.903 ( -0.477 -0.827 -5.310) 5.395 3.012 ( 2.221 3.848 -0.514) 4.473 3.026 ( 0.491 0.851 -3.355) 3.496 3.162 ( -0.048 -0.082 1.148) 1.152 3.181 ( 0.995 1.723 -4.663) 5.070 3.240 ( 0.365 0.633 1.502) 1.670 3.243 ( 1.537 2.662 1.404) 3.379 3.335 ( 0.099 0.172 -0.128) 0.237 3.336 ( -1.048 -1.815 -1.310) 2.472 3.402 ( -0.338 -0.586 -0.707) 0.978 3.421 ( -0.230 -0.399 1.046) 1.143 3.447 ( 0.699 1.211 1.007) 1.723 3.530 ( 1.146 1.984 -1.072) 2.530 3.730 ( -0.831 -1.439 1.118) 2.002 3.759 ( -0.967 -1.675 -0.619) 2.031 3.860 ( -0.574 -0.993 1.326) 1.753 3.863 ( -0.830 -1.438 -0.082) 1.663 3.972 ( 0.148 0.257 -0.409) 0.505 4.001 ( 0.690 1.195 0.772) 1.581 4.020 ( 0.359 0.622 -0.870) 1.128 4.025 ( 0.699 1.211 -0.714) 1.570 4.105 ( 0.998 1.728 -0.408) 2.037 4.132 ( 0.525 0.910 -0.736) 1.283 4.151 ( 0.793 1.373 0.172) 1.595 4.154 ( 0.892 1.545 -0.947) 2.020 4.224 ( -0.834 -1.445 2.387) 2.912 4.274 ( -1.676 -2.903 -3.070) 4.545 7.473 ( -1.421 -2.462 8.218) 8.696 7.629 ( 0.710 1.230 -1.263) 1.900 7.701 ( 0.065 0.113 -2.238) 2.242 7.716 ( -0.608 -1.053 -6.166) 6.285 7.857 ( 0.903 1.565 0.641) 1.917 7.859 ( 1.073 1.858 0.373) 2.177 12.976 ( -0.086 -0.149 8.544) 8.546 13.060 ( -1.942 -3.364 2.191) 4.460 13.237 ( 0.819 1.419 10.055) 10.188 13.250 ( 1.076 1.864 -7.034) 7.356 13.327 ( 0.517 0.896 -10.054) 10.107 13.329 ( 0.382 0.662 -6.465) 6.510 13.663 ( 0.600 1.040 -1.149) 1.662 13.710 ( -0.070 -0.120 -0.217) 0.257 13.741 ( 1.275 2.209 -0.432) 2.587 13.900 ( 3.681 6.376 -5.663) 9.288 14.355 ( -2.631 -4.558 1.908) 5.598 14.358 ( -2.290 -3.967 1.928) 4.970 14.965 ( 0.345 0.597 1.497) 1.648 15.029 ( 0.008 0.014 -2.132) 2.132 15.036 ( 0.590 1.022 0.321) 1.222 15.057 ( -0.663 -1.148 -1.235) 1.812 15.136 ( -1.815 -3.143 1.533) 3.939 15.239 ( -1.092 -1.892 -5.486) 5.905 16.228 ( 0.369 0.640 1.476) 1.651 16.305 ( 0.066 0.114 3.992) 3.994 16.354 ( 0.595 1.030 -2.110) 2.423 16.426 ( -2.655 -4.598 -0.818) 5.372 16.433 ( 0.287 0.496 -3.420) 3.468 16.546 ( 0.670 1.160 1.634) 2.112 16.712 ( -0.817 -1.416 -1.781) 2.418 17.249 ( -0.266 -0.460 -15.648) 15.657 17.595 ( 0.819 1.418 7.782) 7.952 17.787 ( 1.001 1.734 1.427) 2.459 17.976 ( -1.030 -1.784 -0.752) 2.193 18.012 ( -0.642 -1.112 -1.261) 1.800 18.119 ( -1.002 -1.736 -1.222) 2.348 18.335 ( 2.494 4.319 0.371) 5.001 18.442 ( 5.940 10.289 18.679) 22.137 18.727 ( 4.284 7.420 -0.215) 8.571 19.590 ( 0.396 0.687 0.230) 0.825 19.620 ( -2.434 -4.215 -4.359) 6.534 20.822 ( -8.006 -13.867 2.950) 16.282 21.176 ( -0.391 -0.677 -5.168) 5.227 21.438 ( -0.677 -1.173 5.867) 6.021 21.706 ( 1.160 2.009 -6.691) 7.082 22.226 ( -0.865 -1.499 7.354) 7.555 22.239 ( -0.726 -1.257 7.829) 7.963 22.317 ( -0.697 -1.207 -0.871) 1.644 22.343 ( -1.024 -1.774 -0.578) 2.129 22.904 ( -0.095 -0.164 4.765) 4.769 22.998 ( 0.299 0.517 -0.232) 0.641 23.100 ( 0.239 0.414 1.960) 2.017 23.162 ( -0.687 -1.190 -0.758) 1.570 23.282 ( 1.435 2.486 -0.508) 2.915 23.462 ( 6.483 11.229 -5.354) 14.028 23.929 ( 1.624 2.812 4.798) 5.794 23.950 ( 0.822 1.424 0.448) 1.704 24.228 ( -4.965 -8.600 6.460) 11.847 24.355 ( -1.601 -2.772 0.900) 3.325 24.535 ( 0.689 1.193 3.516) 3.777 24.626 ( -0.595 -1.030 4.023) 4.195 24.637 ( 1.632 2.826 -4.805) 5.808 24.733 ( 0.144 0.249 -5.183) 5.191 25.227 ( 0.155 0.268 1.656) 1.685 25.233 ( -0.291 -0.504 -2.126) 2.204 25.403 ( 3.347 5.797 -0.463) 6.710 25.486 ( 4.075 7.058 -2.501) 8.524 26.043 ( -1.543 -2.672 2.875) 4.218 26.103 ( -1.716 -2.973 1.100) 3.604 26.248 ( -1.351 -2.340 4.656) 5.384 26.437 ( -2.718 -4.707 -7.471) 9.239 26.643 ( -4.696 -8.133 -4.943) 10.613 26.784 ( 3.752 6.498 11.907) 14.074 27.980 ( 1.209 2.094 18.496) 18.653 28.045 ( -0.326 -0.564 12.620) 12.637 31.485 ( -0.474 -0.822 -9.644) 9.690 31.486 ( -0.623 -1.079 -9.805) 9.884 39.137 ( 0.112 0.194 0.281) 0.360 39.139 ( -0.025 -0.043 -0.379) 0.382 39.158 ( 0.250 0.433 -0.396) 0.638 39.162 ( 0.488 0.845 -1.067) 1.446 40.204 ( 0.019 0.032 1.999) 1.999 40.243 ( -0.144 -0.250 -2.398) 2.415 42.438 ( 0.349 0.604 2.320) 2.422 42.444 ( 0.176 0.304 1.592) 1.630 42.453 ( 0.103 0.178 0.147) 0.252 42.478 ( 0.574 0.993 0.029) 1.147 42.556 ( -1.221 -2.115 1.337) 2.784 42.568 ( -2.270 -3.931 0.185) 4.543 43.174 ( 0.034 0.059 1.035) 1.038 43.185 ( -0.250 -0.432 -0.114) 0.512 43.371 ( 0.114 0.197 1.482) 1.500 43.376 ( 0.080 0.138 -1.527) 1.535 43.428 ( 0.660 1.144 -0.691) 1.491 43.435 ( 0.655 1.134 0.017) 1.310 45.095 ( -0.066 -0.115 0.439) 0.458 45.105 ( 0.131 0.227 0.584) 0.640 45.111 ( -0.103 -0.178 0.916) 0.938 45.170 ( 0.919 1.591 -0.876) 2.036 45.230 ( -0.366 -0.633 0.644) 0.974 45.238 ( -0.619 -1.072 -0.356) 1.287 ======================= Grid point 100 (24/26) ======================= q-point: ( 0.40 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.956 ( -1.251 2.167 5.962) 6.466 0.999 ( 0.496 -0.859 -0.034) 0.992 1.092 ( -1.060 1.836 1.589) 2.649 1.096 ( -1.547 2.679 1.792) 3.575 1.169 ( 2.141 -3.708 4.048) 5.893 1.257 ( 3.352 -5.806 3.281) 7.463 1.392 ( -1.073 1.858 -1.117) 2.419 1.438 ( -1.064 1.844 4.199) 4.708 1.454 ( 1.090 -1.888 -1.183) 2.481 1.469 ( -1.515 2.624 -1.264) 3.283 1.543 ( 0.833 -1.442 3.345) 3.737 1.552 ( 0.044 -0.077 -4.998) 4.999 1.684 ( 0.394 -0.682 -0.149) 0.801 1.692 ( -0.940 1.629 -2.458) 3.095 1.777 ( 1.316 -2.280 -3.392) 4.294 1.800 ( 2.480 -4.296 -5.557) 7.449 1.926 ( -1.324 2.293 2.533) 3.664 1.979 ( 0.481 -0.833 0.509) 1.089 2.081 ( -1.423 2.465 -0.338) 2.866 2.101 ( -1.403 2.431 -0.957) 2.965 2.169 ( 1.073 -1.859 -0.752) 2.275 2.178 ( 1.326 -2.297 -2.963) 3.977 2.314 ( -1.788 3.096 3.475) 4.986 2.348 ( -0.602 1.044 2.029) 2.359 2.473 ( -1.335 2.312 1.336) 2.986 2.488 ( 0.475 -0.824 4.003) 4.114 2.525 ( 0.147 -0.255 7.758) 7.763 2.546 ( 0.750 -1.299 5.499) 5.699 2.572 ( 0.222 -0.385 0.572) 0.724 2.592 ( -0.418 0.724 -1.092) 1.375 2.670 ( 3.646 -6.314 0.597) 7.316 2.798 ( -1.234 2.137 6.335) 6.799 2.823 ( -0.192 0.333 2.439) 2.470 2.891 ( 0.582 -1.008 -8.071) 8.154 3.018 ( -2.993 5.184 -3.664) 7.019 3.063 ( 0.056 -0.098 -6.559) 6.560 3.173 ( -1.153 1.998 5.432) 5.902 3.210 ( 0.531 -0.920 -4.452) 4.577 3.244 ( -0.413 0.716 1.428) 1.650 3.284 ( 1.349 -2.337 -1.703) 3.191 3.305 ( -0.266 0.461 -0.774) 0.939 3.331 ( 0.196 -0.339 -0.263) 0.472 3.389 ( 0.275 -0.477 -0.685) 0.879 3.413 ( 0.812 -1.406 -0.248) 1.642 3.465 ( -0.103 0.178 1.082) 1.101 3.549 ( -0.767 1.328 -0.781) 1.721 3.717 ( -0.275 0.477 0.637) 0.842 3.737 ( 0.384 -0.665 -0.963) 1.232 3.847 ( 0.072 -0.124 1.140) 1.149 3.849 ( 0.179 -0.310 0.948) 1.013 3.976 ( 0.499 -0.864 -0.292) 1.039 4.016 ( -0.302 0.523 1.268) 1.404 4.026 ( -0.335 0.581 -0.582) 0.888 4.040 ( 0.224 -0.388 -0.725) 0.852 4.136 ( -0.925 0.928 -1.212) 1.785 4.136 ( -0.427 1.413 0.274) 1.501 4.159 ( 0.169 -0.293 0.705) 0.782 4.169 ( 0.139 -0.241 -0.725) 0.777 4.217 ( 0.097 -0.167 0.073) 0.206 4.231 ( 0.559 -0.968 -1.867) 2.176 7.447 ( 0.277 -0.479 8.494) 8.512 7.654 ( -0.831 1.438 -8.921) 9.074 7.681 ( -0.696 1.206 0.060) 1.394 7.711 ( 0.677 -1.173 -4.841) 5.027 7.876 ( 0.079 -0.137 2.308) 2.314 7.879 ( 0.227 -0.393 2.149) 2.196 12.981 ( -0.198 0.343 5.929) 5.942 13.016 ( 1.128 -1.954 3.932) 4.533 13.252 ( -0.360 0.623 10.856) 10.880 13.275 ( -1.513 2.621 -6.129) 6.836 13.314 ( -0.703 1.218 -8.647) 8.761 13.356 ( 1.492 -2.584 -9.014) 9.496 13.685 ( -1.007 1.744 0.611) 2.104 13.692 ( 0.350 -0.607 -3.365) 3.437 13.781 ( 0.734 -1.271 1.737) 2.274 13.979 ( -1.767 3.061 -6.539) 7.433 14.298 ( 0.753 -1.304 2.303) 2.752 14.305 ( 0.836 -1.449 1.980) 2.592 14.992 ( -0.651 1.127 1.653) 2.104 14.995 ( -0.049 0.085 -2.627) 2.628 15.031 ( 0.787 -1.363 -3.563) 3.896 15.083 ( -0.418 0.724 -0.576) 1.015 15.088 ( 0.651 -1.128 5.783) 5.928 15.223 ( 0.571 -0.990 -5.511) 5.628 16.264 ( -0.762 1.321 0.648) 1.657 16.268 ( -0.797 1.381 -0.311) 1.625 16.361 ( 2.969 -5.143 -3.803) 7.052 16.373 ( -1.694 2.933 0.435) 3.415 16.437 ( 1.643 -2.846 -2.057) 3.877 16.564 ( -1.007 1.745 3.681) 4.196 16.726 ( 1.516 -2.626 -16.745) 17.017 17.215 ( -11.704 20.273 -1.827) 23.480 17.622 ( 6.335 -10.972 0.539) 12.681 17.799 ( -0.448 0.776 1.486) 1.735 17.957 ( -1.103 1.910 0.008) 2.205 18.002 ( -0.571 0.989 -1.293) 1.725 18.107 ( 6.202 -10.742 -4.657) 13.249 18.381 ( -2.349 4.069 2.030) 5.118 18.510 ( 5.082 -8.802 -0.060) 10.164 18.875 ( -8.674 15.024 33.657) 37.865 19.574 ( 0.792 -1.372 -1.283) 2.038 19.587 ( 1.525 -2.641 -1.264) 3.301 20.650 ( 5.894 -10.209 -4.067) 12.470 21.187 ( -5.951 10.308 -1.562) 12.005 21.416 ( 4.385 -7.595 2.871) 9.228 21.722 ( -0.870 1.506 -4.996) 5.290 22.209 ( -0.144 0.249 7.449) 7.454 22.228 ( 0.779 -1.350 7.290) 7.455 22.305 ( -0.307 0.531 -0.307) 0.686 22.323 ( 0.505 -0.874 -0.257) 1.042 22.900 ( 0.289 -0.500 3.868) 3.911 22.998 ( -0.958 1.660 0.068) 1.918 23.121 ( 0.602 -1.042 1.394) 1.842 23.138 ( 0.728 -1.261 0.541) 1.553 23.309 ( 0.239 -0.415 -0.649) 0.806 23.589 ( -3.908 6.769 -7.676) 10.955 23.966 ( -1.372 2.377 2.906) 3.997 23.994 ( -2.627 4.550 6.877) 8.654 24.098 ( 4.084 -7.074 7.054) 10.792 24.323 ( 2.996 -5.189 -2.754) 6.594 24.572 ( 0.052 -0.091 3.914) 3.916 24.582 ( 0.031 -0.054 2.623) 2.623 24.685 ( -1.183 2.049 -5.414) 5.909 24.727 ( -0.155 0.269 -3.666) 3.679 25.228 ( -0.224 0.389 -1.975) 2.025 25.229 ( -0.611 1.059 1.372) 1.838 25.487 ( -1.474 2.552 -1.022) 3.120 25.550 ( -0.006 0.011 -2.971) 2.971 26.044 ( -0.862 1.493 0.567) 1.815 26.056 ( -0.524 0.907 1.209) 1.599 26.275 ( -2.058 3.564 0.013) 4.116 26.306 ( -1.251 2.167 -2.538) 3.564 26.555 ( 9.113 -15.784 -5.275) 18.974 26.854 ( -3.191 5.526 12.825) 14.325 28.011 ( -0.195 0.338 17.209) 17.213 28.032 ( 0.399 -0.691 15.596) 15.617 31.474 ( 0.085 -0.148 -9.838) 9.839 31.475 ( 0.112 -0.194 -9.896) 9.898 39.139 ( -0.005 0.010 -0.133) 0.134 39.139 ( -0.018 0.031 0.106) 0.112 39.163 ( -0.269 0.466 -0.415) 0.680 39.172 ( 0.121 -0.210 -1.322) 1.344 40.204 ( -0.049 0.084 1.930) 1.932 40.240 ( 0.057 -0.099 -2.363) 2.366 42.442 ( -0.378 0.654 1.841) 1.990 42.449 ( 0.063 -0.110 0.352) 0.374 42.464 ( 0.180 -0.312 2.304) 2.332 42.499 ( -0.323 0.560 0.293) 0.710 42.511 ( 0.518 -0.897 1.070) 1.489 42.528 ( 0.447 -0.775 0.196) 0.916 43.176 ( -0.085 0.148 0.617) 0.640 43.180 ( 0.030 -0.051 0.236) 0.243 43.372 ( -0.362 0.627 1.671) 1.822 43.379 ( -0.061 0.106 -2.220) 2.223 43.439 ( -0.082 0.142 0.184) 0.247 43.449 ( 0.258 -0.447 -0.385) 0.644 45.094 ( -0.165 0.285 0.527) 0.621 45.102 ( -0.132 0.229 0.403) 0.482 45.115 ( 0.561 -0.972 1.216) 1.654 45.193 ( -0.599 1.037 -1.073) 1.608 45.218 ( 0.082 -0.143 0.373) 0.408 45.225 ( 0.286 -0.496 -0.149) 0.592 ======================= Grid point 110 (25/26) ======================= q-point: (-0.20 0.40 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.957 ( 0.087 -0.150 6.887) 6.889 0.971 ( 0.112 -0.194 4.473) 4.479 1.073 ( 0.395 -0.684 -0.658) 1.028 1.104 ( 0.070 -0.121 3.639) 3.642 1.160 ( 2.446 -4.236 5.900) 7.663 1.325 ( 3.146 -5.450 3.577) 7.238 1.413 ( -2.305 3.992 -1.810) 4.953 1.423 ( 0.795 -1.377 -1.307) 2.058 1.440 ( -1.724 2.985 0.364) 3.466 1.509 ( 0.027 -0.047 -2.069) 2.069 1.552 ( 2.188 -3.789 -3.345) 5.507 1.559 ( 1.022 -1.770 -0.527) 2.111 1.703 ( -0.015 0.025 -4.171) 4.171 1.729 ( 2.133 -3.694 2.579) 4.985 1.764 ( 1.140 -1.975 -3.425) 4.115 1.816 ( 0.831 -1.440 -0.248) 1.681 1.947 ( -0.215 0.372 1.532) 1.591 1.952 ( 0.793 -1.374 4.513) 4.784 2.062 ( -1.105 1.913 -0.367) 2.240 2.110 ( -0.496 0.859 -0.941) 1.367 2.183 ( 1.111 -1.924 -1.353) 2.601 2.189 ( 0.719 -1.245 -0.354) 1.480 2.323 ( -0.719 1.246 -1.048) 1.779 2.329 ( -1.483 2.569 1.580) 3.361 2.426 ( -1.121 1.941 3.947) 4.539 2.436 ( -2.222 3.849 7.810) 8.986 2.522 ( -0.788 1.365 1.158) 1.955 2.542 ( -3.025 5.240 3.284) 6.884 2.629 ( 2.208 -3.825 3.348) 5.542 2.641 ( 1.807 -3.129 0.204) 3.619 2.722 ( 1.714 -2.968 -2.456) 4.217 2.759 ( 0.809 -1.402 -8.261) 8.418 2.841 ( 0.236 -0.408 5.955) 5.974 2.879 ( 0.288 -0.499 0.721) 0.923 2.973 ( -1.256 2.175 -0.484) 2.558 3.036 ( -0.691 1.198 -4.478) 4.687 3.105 ( 0.929 -1.609 2.991) 3.521 3.188 ( -1.456 2.522 -3.032) 4.204 3.248 ( -0.959 1.661 0.588) 2.006 3.276 ( -0.795 1.376 0.036) 1.590 3.327 ( 0.723 -1.251 -0.422) 1.505 3.344 ( -0.607 1.052 -1.233) 1.731 3.393 ( 0.291 -0.504 -0.535) 0.791 3.437 ( 0.343 -0.593 0.161) 0.704 3.478 ( -0.581 1.007 -1.771) 2.118 3.503 ( -1.435 2.485 1.279) 3.141 3.732 ( 1.060 -1.836 1.758) 2.754 3.738 ( 1.326 -2.297 -0.029) 2.652 3.861 ( 0.128 -0.222 0.313) 0.404 3.884 ( 0.547 -0.948 -0.989) 1.475 3.976 ( -0.001 0.002 -0.848) 0.848 4.013 ( -0.821 1.421 -0.279) 1.665 4.014 ( -0.639 1.106 -0.070) 1.279 4.032 ( -0.737 1.276 -1.378) 2.018 4.097 ( -0.496 0.860 0.292) 1.035 4.107 ( -0.530 0.918 1.222) 1.618 4.150 ( -1.044 1.807 -0.510) 2.148 4.168 ( -0.590 1.021 -1.075) 1.596 4.218 ( 1.004 -1.738 2.339) 3.082 4.280 ( 1.433 -2.481 -3.096) 4.218 7.476 ( 1.524 -2.640 10.147) 10.595 7.602 ( -0.042 0.072 -1.333) 1.335 7.673 ( 0.987 -1.710 -3.497) 4.015 7.687 ( 0.422 -0.731 0.752) 1.130 7.882 ( -1.748 3.028 -1.539) 3.820 7.903 ( -1.566 2.713 -3.893) 4.997 12.998 ( -0.585 1.013 7.739) 7.827 13.123 ( 1.890 -3.274 -3.282) 5.006 13.134 ( 0.387 -0.670 8.513) 8.548 13.246 ( -0.410 0.709 -1.962) 2.126 13.251 ( -0.081 0.140 -5.247) 5.249 13.425 ( -2.065 3.577 -8.061) 9.058 13.651 ( -0.197 0.341 -0.544) 0.671 13.730 ( 0.060 -0.104 -2.035) 2.039 13.809 ( -2.496 4.323 -7.228) 8.784 13.831 ( -2.870 4.971 1.374) 5.902 14.360 ( 2.194 -3.801 1.500) 4.638 14.366 ( 2.404 -4.164 1.223) 4.961 14.956 ( 0.802 -1.388 1.335) 2.086 14.973 ( 1.004 -1.738 1.668) 2.610 15.055 ( -1.668 2.889 -4.761) 5.814 15.074 ( -0.074 0.128 4.468) 4.470 15.200 ( -0.111 0.193 -4.181) 4.187 15.235 ( 1.894 -3.281 -7.200) 8.136 16.204 ( 0.766 -1.328 4.009) 4.292 16.256 ( 1.874 -3.245 6.272) 7.306 16.258 ( 0.970 -1.680 5.381) 5.719 16.452 ( 0.821 -1.422 -2.674) 3.138 16.478 ( -0.547 0.948 -4.429) 4.562 16.584 ( -2.591 4.487 -2.508) 5.756 16.663 ( 4.903 -8.492 3.752) 10.499 17.166 ( -0.052 0.091 -7.176) 7.177 17.554 ( -0.274 0.474 11.471) 11.484 17.776 ( -0.966 1.673 2.663) 3.290 17.940 ( 0.954 -1.652 3.287) 3.800 17.984 ( 1.138 -1.972 2.368) 3.285 18.048 ( 2.190 -3.793 4.242) 6.097 18.323 ( -2.771 4.800 1.747) 5.812 18.454 ( -2.217 3.840 6.743) 8.070 19.103 ( -13.562 23.490 -26.804) 38.133 19.553 ( -0.095 0.164 1.709) 1.719 19.648 ( 0.716 -1.240 -4.514) 4.735 20.857 ( 6.508 -11.273 -1.805) 13.141 21.210 ( 1.046 -1.812 -8.118) 8.383 21.511 ( -0.255 0.441 4.596) 4.624 21.601 ( 0.506 -0.877 -2.105) 2.336 22.225 ( 0.581 -1.006 7.610) 7.698 22.248 ( 1.082 -1.874 6.393) 6.749 22.328 ( 0.584 -1.012 -0.315) 1.211 22.340 ( 0.713 -1.236 -1.517) 2.082 22.940 ( -1.005 1.741 6.902) 7.188 22.942 ( 0.587 -1.016 0.133) 1.181 23.148 ( -0.448 0.776 0.564) 1.059 23.153 ( 0.201 -0.349 -3.526) 3.549 23.285 ( -0.511 0.885 -1.541) 1.849 23.369 ( -4.707 8.153 3.929) 10.201 23.923 ( -1.055 1.827 2.606) 3.353 23.985 ( -2.628 4.551 -0.722) 5.304 24.281 ( 3.959 -6.857 2.038) 8.175 24.350 ( 2.327 -4.030 2.558) 5.310 24.519 ( 0.369 -0.639 5.359) 5.409 24.591 ( 1.453 -2.517 6.161) 6.812 24.624 ( -2.421 4.193 -4.459) 6.582 24.738 ( -0.558 0.967 -4.364) 4.504 25.201 ( 0.199 -0.345 1.530) 1.581 25.249 ( 0.180 -0.312 -1.002) 1.064 25.405 ( -2.484 4.302 -0.773) 5.027 25.446 ( -3.413 5.911 1.890) 7.082 26.066 ( 2.543 -4.404 0.706) 5.134 26.075 ( 1.453 -2.516 3.970) 4.920 26.282 ( 2.254 -3.905 4.418) 6.312 26.359 ( 2.681 -4.644 -2.853) 6.074 26.488 ( 3.746 -6.488 10.482) 12.884 26.965 ( -3.891 6.740 -6.474) 10.123 28.004 ( -1.751 3.033 16.596) 16.962 28.055 ( -0.081 0.140 10.791) 10.792 31.483 ( 0.510 -0.883 -9.577) 9.631 31.486 ( 0.650 -1.127 -9.709) 9.795 39.134 ( -0.176 0.305 0.080) 0.361 39.145 ( 0.001 -0.002 -0.450) 0.450 39.155 ( -0.274 0.474 -0.233) 0.595 39.162 ( -0.379 0.656 -0.965) 1.227 40.200 ( 0.096 -0.167 2.022) 2.031 40.246 ( 0.069 -0.119 -2.288) 2.293 42.430 ( -0.199 0.345 2.005) 2.045 42.456 ( -0.105 0.182 0.931) 0.954 42.462 ( -0.541 0.937 1.138) 1.570 42.469 ( -0.513 0.889 -0.328) 1.078 42.554 ( 1.346 -2.332 1.349) 3.011 42.568 ( 2.241 -3.882 0.307) 4.493 43.171 ( 0.039 -0.067 1.236) 1.238 43.183 ( 0.329 -0.569 0.187) 0.683 43.344 ( 0.263 -0.456 1.644) 1.726 43.393 ( -0.361 0.626 -0.861) 1.124 43.430 ( -0.817 1.416 -0.689) 1.774 43.446 ( -0.687 1.190 -1.139) 1.785 45.091 ( -0.228 0.395 0.418) 0.619 45.124 ( 0.193 -0.335 -0.354) 0.524 45.126 ( -0.215 0.372 -1.163) 1.240 45.147 ( -0.856 1.483 1.415) 2.221 45.224 ( 0.520 -0.900 1.049) 1.477 45.238 ( 0.666 -1.153 -0.073) 1.333 ======================= Grid point 114 (26/26) ======================= q-point: (-0.40 0.60 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.948 ( 0.994 1.722 3.851) 4.334 0.971 ( -0.687 -1.191 3.516) 3.775 1.080 ( 1.099 1.903 4.129) 4.677 1.100 ( -0.144 -0.250 4.711) 4.720 1.145 ( -1.751 -3.033 1.772) 3.925 1.199 ( -2.198 -3.807 7.706) 8.872 1.421 ( -0.080 -0.138 -0.754) 0.771 1.444 ( 0.700 1.213 3.669) 3.928 1.480 ( 0.473 0.820 -3.607) 3.729 1.503 ( 1.179 2.042 -0.564) 2.425 1.531 ( -0.755 -1.308 -1.478) 2.113 1.539 ( 0.304 0.526 -3.666) 3.716 1.674 ( -1.605 -2.779 2.099) 3.835 1.714 ( 0.579 1.003 -3.768) 3.942 1.764 ( -1.103 -1.910 -3.887) 4.469 1.774 ( -1.496 -2.591 -2.320) 3.785 1.950 ( 0.055 0.095 3.623) 3.625 1.951 ( -0.213 -0.369 1.473) 1.533 2.093 ( 1.984 3.436 -1.247) 4.159 2.099 ( 1.285 2.226 -1.078) 2.787 2.154 ( -0.997 -1.727 -1.089) 2.272 2.180 ( -1.387 -2.403 -2.044) 3.447 2.353 ( 2.384 4.129 1.550) 5.014 2.360 ( 1.506 2.609 -1.020) 3.181 2.476 ( -1.293 -2.239 2.280) 3.447 2.498 ( 1.211 2.098 0.319) 2.443 2.514 ( -0.262 -0.455 3.627) 3.665 2.555 ( 0.562 0.974 4.652) 4.786 2.584 ( -0.836 -1.449 3.159) 3.575 2.615 ( -0.937 -1.622 3.263) 3.762 2.714 ( -0.131 -0.226 2.386) 2.400 2.748 ( -1.706 -2.954 -7.570) 8.303 2.804 ( 0.834 1.445 7.177) 7.369 2.864 ( -0.842 -1.459 3.083) 3.513 2.997 ( 1.894 3.280 -6.054) 7.141 3.058 ( -0.451 -0.780 0.257) 0.937 3.092 ( -0.292 -0.505 1.222) 1.354 3.244 ( 0.762 1.320 0.395) 1.574 3.259 ( 0.518 0.897 -1.351) 1.703 3.280 ( -0.270 -0.468 -0.017) 0.540 3.308 ( 0.004 0.006 -1.565) 1.565 3.352 ( -1.352 -2.341 -2.960) 4.009 3.395 ( 0.580 1.005 -0.832) 1.428 3.423 ( -0.271 -0.469 -0.585) 0.798 3.490 ( -0.096 -0.166 -1.328) 1.342 3.531 ( 0.890 1.542 0.863) 1.979 3.707 ( -0.086 -0.150 1.677) 1.686 3.716 ( -0.634 -1.098 0.331) 1.310 3.863 ( 0.268 0.464 -0.351) 0.641 3.870 ( 0.178 0.309 -0.811) 0.886 3.977 ( -0.488 -0.846 -0.477) 1.087 4.024 ( 0.467 0.808 -0.252) 0.967 4.031 ( 0.117 0.202 0.065) 0.242 4.046 ( 0.149 0.258 -1.480) 1.509 4.109 ( 0.594 1.029 1.129) 1.639 4.132 ( 0.030 0.051 0.887) 0.889 4.146 ( -0.608 -1.053 1.270) 1.759 4.173 ( 0.143 0.248 -0.668) 0.727 4.218 ( 0.162 0.281 -0.665) 0.740 4.243 ( -0.421 -0.729 -2.140) 2.300 7.448 ( -0.315 -0.545 11.023) 11.041 7.608 ( -0.194 -0.336 -7.674) 7.684 7.650 ( 0.236 0.409 2.420) 2.466 7.680 ( -1.028 -1.781 -0.205) 2.067 7.918 ( 0.774 1.341 -1.750) 2.336 7.928 ( 0.493 0.854 -2.934) 3.095 13.019 ( 1.090 1.888 3.803) 4.384 13.070 ( -0.369 -0.640 1.119) 1.341 13.134 ( -1.181 -2.045 7.984) 8.326 13.252 ( -0.066 -0.115 -1.368) 1.374 13.254 ( -0.322 -0.558 -5.353) 5.392 13.466 ( 1.007 1.744 -9.282) 9.498 13.657 ( 1.172 2.030 0.422) 2.382 13.721 ( -1.050 -1.819 -3.145) 3.782 13.869 ( 0.143 0.248 -7.745) 7.750 13.894 ( 1.502 2.602 2.398) 3.844 14.310 ( -0.579 -1.003 1.238) 1.696 14.313 ( -0.653 -1.130 1.319) 1.856 14.940 ( -0.484 -0.838 1.389) 1.693 14.948 ( -0.847 -1.468 0.462) 1.757 15.076 ( 0.373 0.646 6.885) 6.925 15.106 ( 1.024 1.773 -6.479) 6.795 15.169 ( 1.110 1.922 -4.836) 5.321 15.218 ( -1.228 -2.128 -7.004) 7.423 16.190 ( -2.412 -4.177 6.389) 8.005 16.215 ( -0.296 -0.512 3.504) 3.554 16.231 ( -0.615 -1.066 5.516) 5.652 16.455 ( 0.844 1.462 -5.523) 5.776 16.479 ( -0.414 -0.717 -3.130) 3.238 16.574 ( -3.927 -6.802 0.725) 7.887 16.637 ( 1.798 3.115 -3.422) 4.965 17.169 ( 9.604 16.635 2.178) 19.331 17.567 ( -8.015 -13.883 6.011) 17.120 17.789 ( 0.480 0.831 2.333) 2.522 17.936 ( -0.391 -0.677 2.441) 2.563 17.954 ( 0.169 0.292 4.001) 4.015 18.006 ( -4.084 -7.074 5.619) 9.914 18.385 ( 2.026 3.509 1.765) 4.420 18.470 ( -1.789 -3.098 4.257) 5.560 19.361 ( 12.577 21.785 -13.372) 28.488 19.600 ( -0.923 -1.599 -4.112) 4.507 19.625 ( -0.503 -0.872 -6.183) 6.264 20.706 ( -6.089 -10.546 -11.919) 17.040 21.197 ( 7.258 12.571 -2.224) 14.685 21.490 ( -5.974 -10.348 -4.549) 12.785 21.604 ( 0.985 1.706 6.867) 7.144 22.213 ( 0.155 0.268 7.300) 7.306 22.230 ( -0.723 -1.252 6.260) 6.424 22.315 ( 0.446 0.773 -0.400) 0.978 22.329 ( -0.330 -0.572 -1.230) 1.397 22.932 ( -0.400 -0.693 0.141) 0.812 22.957 ( 1.010 1.750 5.604) 5.957 23.156 ( -0.153 -0.266 -1.184) 1.223 23.157 ( -0.524 -0.907 -2.423) 2.639 23.294 ( -1.074 -1.860 -0.130) 2.152 23.460 ( 2.509 4.346 5.476) 7.428 23.952 ( 1.037 1.796 2.483) 3.235 24.052 ( 4.164 7.213 0.969) 8.385 24.209 ( -4.256 -7.372 -2.532) 8.881 24.265 ( -2.836 -4.913 4.689) 7.360 24.528 ( -0.415 -0.718 6.613) 6.664 24.544 ( -0.380 -0.658 6.230) 6.276 24.696 ( 1.152 1.996 -5.545) 6.005 24.735 ( 0.275 0.477 -4.181) 4.217 25.198 ( 0.053 0.092 1.419) 1.423 25.244 ( 0.717 1.243 -0.645) 1.573 25.476 ( -0.107 -0.186 0.179) 0.280 25.494 ( 0.286 0.495 2.892) 2.948 26.024 ( 0.329 0.570 2.511) 2.596 26.037 ( 0.230 0.398 2.974) 3.009 26.249 ( 0.709 1.227 2.623) 2.981 26.293 ( 0.308 0.533 -0.734) 0.958 26.418 ( -6.737 -11.668 8.744) 16.062 27.035 ( 3.037 5.259 -5.977) 8.521 28.042 ( 0.619 1.071 14.407) 14.460 28.054 ( 0.160 0.277 12.857) 12.861 31.473 ( -0.121 -0.209 -9.694) 9.697 31.473 ( -0.139 -0.241 -9.769) 9.773 39.140 ( 0.137 0.237 -0.220) 0.351 39.143 ( 0.040 0.069 -0.266) 0.278 39.161 ( 0.164 0.285 -0.103) 0.345 39.169 ( -0.167 -0.289 -1.190) 1.236 40.198 ( -0.066 -0.115 1.965) 1.970 40.244 ( 0.019 0.032 -2.189) 2.189 42.436 ( 0.301 0.521 1.691) 1.795 42.454 ( -0.256 -0.444 0.588) 0.780 42.485 ( 0.420 0.727 1.623) 1.827 42.486 ( 0.352 0.609 0.239) 0.743 42.515 ( -0.581 -1.007 1.511) 1.907 42.519 ( -0.680 -1.178 0.080) 1.363 43.172 ( 0.014 0.025 0.990) 0.991 43.176 ( -0.105 -0.182 0.653) 0.686 43.339 ( -0.214 -0.371 1.785) 1.835 43.400 ( 0.538 0.931 -1.314) 1.698 43.451 ( 0.147 0.255 -0.595) 0.664 43.452 ( -0.135 -0.234 -1.136) 1.168 45.103 ( 0.272 0.470 -0.333) 0.637 45.107 ( 0.417 0.722 -0.181) 0.854 45.137 ( -0.793 -1.373 -1.061) 1.908 45.166 ( 0.642 1.112 1.672) 2.109 45.215 ( -0.231 -0.399 0.821) 0.942 45.219 ( -0.318 -0.551 0.277) 0.694 =================== 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 3/28350 10.0 20.899 20.899 50.231 -0.000 -0.000 0.000 3/28350 20.0 4.185 4.185 10.994 -0.000 -0.000 0.000 3/28350 30.0 2.129 2.129 5.349 -0.000 -0.000 0.000 3/28350 40.0 1.421 1.421 3.490 -0.000 -0.000 0.000 3/28350 50.0 1.068 1.068 2.597 -0.000 -0.000 0.000 3/28350 60.0 0.854 0.854 2.070 -0.000 -0.000 0.000 3/28350 70.0 0.710 0.710 1.721 -0.000 -0.000 0.000 3/28350 80.0 0.607 0.607 1.472 -0.000 -0.000 0.000 3/28350 90.0 0.529 0.529 1.287 -0.000 -0.000 0.000 3/28350 100.0 0.469 0.469 1.142 -0.000 -0.000 0.000 3/28350 110.0 0.421 0.421 1.027 -0.000 -0.000 0.000 3/28350 120.0 0.381 0.381 0.933 -0.000 -0.000 0.000 3/28350 130.0 0.349 0.349 0.855 -0.000 -0.000 0.000 3/28350 140.0 0.321 0.321 0.788 -0.000 -0.000 0.000 3/28350 150.0 0.298 0.298 0.731 -0.000 -0.000 0.000 3/28350 160.0 0.278 0.278 0.682 -0.000 -0.000 0.000 3/28350 170.0 0.260 0.260 0.639 -0.000 -0.000 0.000 3/28350 180.0 0.245 0.245 0.602 -0.000 -0.000 0.000 3/28350 190.0 0.231 0.231 0.568 -0.000 -0.000 0.000 3/28350 200.0 0.219 0.219 0.538 -0.000 -0.000 0.000 3/28350 210.0 0.208 0.208 0.511 -0.000 -0.000 0.000 3/28350 220.0 0.198 0.198 0.487 -0.000 -0.000 0.000 3/28350 230.0 0.189 0.189 0.465 -0.000 -0.000 0.000 3/28350 240.0 0.181 0.181 0.445 -0.000 -0.000 0.000 3/28350 250.0 0.173 0.173 0.427 -0.000 -0.000 0.000 3/28350 260.0 0.166 0.166 0.410 -0.000 -0.000 0.000 3/28350 270.0 0.160 0.160 0.395 -0.000 -0.000 0.000 3/28350 280.0 0.154 0.154 0.381 -0.000 -0.000 0.000 3/28350 290.0 0.148 0.148 0.367 -0.000 -0.000 0.000 3/28350 300.0 0.143 0.143 0.355 -0.000 -0.000 0.000 3/28350 310.0 0.139 0.139 0.344 -0.000 -0.000 0.000 3/28350 320.0 0.134 0.134 0.333 -0.000 -0.000 0.000 3/28350 330.0 0.130 0.130 0.323 -0.000 -0.000 0.000 3/28350 340.0 0.126 0.126 0.314 -0.000 -0.000 0.000 3/28350 350.0 0.123 0.123 0.305 -0.000 -0.000 0.000 3/28350 360.0 0.119 0.119 0.297 -0.000 -0.000 0.000 3/28350 370.0 0.116 0.116 0.289 -0.000 -0.000 0.000 3/28350 380.0 0.113 0.113 0.281 -0.000 -0.000 0.000 3/28350 390.0 0.110 0.110 0.274 -0.000 -0.000 0.000 3/28350 400.0 0.107 0.107 0.268 -0.000 -0.000 0.000 3/28350 410.0 0.104 0.104 0.261 -0.000 -0.000 0.000 3/28350 420.0 0.102 0.102 0.255 -0.000 -0.000 0.000 3/28350 430.0 0.100 0.100 0.250 -0.000 -0.000 0.000 3/28350 440.0 0.097 0.097 0.244 -0.000 -0.000 0.000 3/28350 450.0 0.095 0.095 0.239 -0.000 -0.000 0.000 3/28350 460.0 0.093 0.093 0.234 -0.000 -0.000 0.000 3/28350 470.0 0.091 0.091 0.229 -0.000 -0.000 0.000 3/28350 480.0 0.089 0.089 0.225 -0.000 -0.000 0.000 3/28350 490.0 0.087 0.087 0.220 -0.000 -0.000 0.000 3/28350 500.0 0.086 0.086 0.216 -0.000 -0.000 0.000 3/28350 510.0 0.084 0.084 0.212 -0.000 -0.000 0.000 3/28350 520.0 0.082 0.082 0.208 -0.000 -0.000 0.000 3/28350 530.0 0.081 0.081 0.204 -0.000 -0.000 0.000 3/28350 540.0 0.079 0.079 0.201 -0.000 -0.000 0.000 3/28350 550.0 0.078 0.078 0.197 -0.000 -0.000 0.000 3/28350 560.0 0.076 0.076 0.194 -0.000 -0.000 0.000 3/28350 570.0 0.075 0.075 0.191 -0.000 -0.000 0.000 3/28350 580.0 0.074 0.074 0.188 -0.000 -0.000 0.000 3/28350 590.0 0.072 0.072 0.185 -0.000 -0.000 0.000 3/28350 600.0 0.071 0.071 0.182 -0.000 -0.000 0.000 3/28350 610.0 0.070 0.070 0.179 -0.000 -0.000 0.000 3/28350 620.0 0.069 0.069 0.176 -0.000 -0.000 0.000 3/28350 630.0 0.068 0.068 0.173 -0.000 -0.000 0.000 3/28350 640.0 0.067 0.067 0.171 -0.000 -0.000 0.000 3/28350 650.0 0.066 0.066 0.168 -0.000 -0.000 0.000 3/28350 660.0 0.065 0.065 0.166 -0.000 -0.000 0.000 3/28350 670.0 0.064 0.064 0.163 -0.000 -0.000 0.000 3/28350 680.0 0.063 0.063 0.161 -0.000 -0.000 0.000 3/28350 690.0 0.062 0.062 0.159 -0.000 -0.000 0.000 3/28350 700.0 0.061 0.061 0.157 -0.000 -0.000 0.000 3/28350 710.0 0.060 0.060 0.155 -0.000 -0.000 0.000 3/28350 720.0 0.059 0.059 0.153 -0.000 -0.000 0.000 3/28350 730.0 0.059 0.059 0.151 -0.000 -0.000 0.000 3/28350 740.0 0.058 0.058 0.149 -0.000 -0.000 0.000 3/28350 750.0 0.057 0.057 0.147 -0.000 -0.000 0.000 3/28350 760.0 0.056 0.056 0.145 -0.000 -0.000 0.000 3/28350 770.0 0.056 0.056 0.143 -0.000 -0.000 0.000 3/28350 780.0 0.055 0.055 0.141 -0.000 -0.000 0.000 3/28350 790.0 0.054 0.054 0.140 -0.000 -0.000 0.000 3/28350 800.0 0.053 0.053 0.138 -0.000 -0.000 0.000 3/28350 810.0 0.053 0.053 0.136 -0.000 -0.000 0.000 3/28350 820.0 0.052 0.052 0.135 -0.000 -0.000 0.000 3/28350 830.0 0.051 0.051 0.133 -0.000 -0.000 0.000 3/28350 840.0 0.051 0.051 0.132 -0.000 -0.000 0.000 3/28350 850.0 0.050 0.050 0.130 -0.000 -0.000 0.000 3/28350 860.0 0.050 0.050 0.129 -0.000 -0.000 0.000 3/28350 870.0 0.049 0.049 0.127 -0.000 -0.000 0.000 3/28350 880.0 0.049 0.049 0.126 -0.000 -0.000 0.000 3/28350 890.0 0.048 0.048 0.125 -0.000 -0.000 0.000 3/28350 900.0 0.047 0.047 0.123 -0.000 -0.000 0.000 3/28350 910.0 0.047 0.047 0.122 -0.000 -0.000 0.000 3/28350 920.0 0.046 0.046 0.121 -0.000 -0.000 0.000 3/28350 930.0 0.046 0.046 0.119 -0.000 -0.000 0.000 3/28350 940.0 0.045 0.045 0.118 -0.000 -0.000 0.000 3/28350 950.0 0.045 0.045 0.117 -0.000 -0.000 0.000 3/28350 960.0 0.045 0.045 0.116 -0.000 -0.000 0.000 3/28350 970.0 0.044 0.044 0.115 -0.000 -0.000 0.000 3/28350 980.0 0.044 0.044 0.114 -0.000 -0.000 0.000 3/28350 990.0 0.043 0.043 0.112 -0.000 -0.000 0.000 3/28350 1000.0 0.043 0.043 0.111 -0.000 -0.000 0.000 3/28350 Thermal conductivity related properties were written into "kappa-m557.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 22:24:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|