----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 03:36:04]------------------------- 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 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.531825009999999 0.000000000000000 0.000000000000000 b 0.000000000000000 3.758512169999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.551690289999996 Atomic positions (fractional): *1 S 0.08613153242892 0.25000000000000 0.92382093074475 32.065 2 S 0.91386846757108 0.75000000000000 0.07617906925525 32.065 3 S 0.58613153242892 0.25000000000000 0.57617906925525 32.065 4 S 0.41386846757108 0.75000000000000 0.42382093074475 32.065 *5 S 0.97341448920427 0.25000000000000 0.28405646162541 32.065 6 S 0.02658551079573 0.75000000000000 0.71594353837459 32.065 7 S 0.47341448920427 0.25000000000000 0.21594353837459 32.065 8 S 0.52658551079573 0.75000000000000 0.78405646162541 32.065 *9 S 0.37545344914609 0.25000000000000 0.97335729813456 32.065 10 S 0.62454655085391 0.75000000000000 0.02664270186544 32.065 11 S 0.87545344914609 0.25000000000000 0.52664270186544 32.065 12 S 0.12454655085391 0.75000000000000 0.47335729813456 32.065 *13 S 0.20470050339560 0.75000000000000 0.16070138270076 32.065 14 S 0.79529949660440 0.25000000000000 0.83929861729924 32.065 15 S 0.70470050339560 0.75000000000000 0.33929861729924 32.065 16 S 0.29529949660440 0.25000000000000 0.66070138270076 32.065 *17 Sc 0.06139249255219 0.25000000000000 0.10889069378093 44.956 18 Sc 0.93860750744781 0.75000000000000 0.89110930621907 44.956 19 Sc 0.56139249255219 0.25000000000000 0.39110930621907 44.956 20 Sc 0.43860750744781 0.75000000000000 0.60889069378093 44.956 *21 Sc 0.08011655241813 0.25000000000000 0.59840817688890 44.956 22 Sc 0.91988344758188 0.75000000000000 0.40159182311110 44.956 23 Sc 0.58011655241812 0.25000000000000 0.90159182311110 44.956 24 Sc 0.41988344758188 0.75000000000000 0.09840817688890 44.956 *25 Sr 0.73959768250536 0.25000000000000 0.16656844694340 87.620 26 Sr 0.26040231749464 0.75000000000000 0.83343155305660 87.620 27 Sr 0.23959768250536 0.25000000000000 0.33343155305660 87.620 28 Sr 0.76040231749464 0.75000000000000 0.66656844694340 87.620 -------------------------------- unit cell --------------------------------- Lattice vectors: a 11.531825009999999 0.000000000000000 0.000000000000000 b 0.000000000000000 3.758512169999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.551690289999996 Atomic positions (fractional): *1 S 0.08613153242892 0.25000000000000 0.92382093074475 32.065 > 1 2 S 0.91386846757108 0.75000000000000 0.07617906925525 32.065 > 2 3 S 0.58613153242892 0.25000000000000 0.57617906925525 32.065 > 3 4 S 0.41386846757108 0.75000000000000 0.42382093074475 32.065 > 4 *5 S 0.97341448920427 0.25000000000000 0.28405646162541 32.065 > 5 6 S 0.02658551079573 0.75000000000000 0.71594353837459 32.065 > 6 7 S 0.47341448920427 0.25000000000000 0.21594353837459 32.065 > 7 8 S 0.52658551079573 0.75000000000000 0.78405646162541 32.065 > 8 *9 S 0.37545344914609 0.25000000000000 0.97335729813456 32.065 > 9 10 S 0.62454655085391 0.75000000000000 0.02664270186544 32.065 > 10 11 S 0.87545344914609 0.25000000000000 0.52664270186544 32.065 > 11 12 S 0.12454655085391 0.75000000000000 0.47335729813456 32.065 > 12 *13 S 0.20470050339560 0.75000000000000 0.16070138270076 32.065 > 13 14 S 0.79529949660440 0.25000000000000 0.83929861729924 32.065 > 14 15 S 0.70470050339560 0.75000000000000 0.33929861729924 32.065 > 15 16 S 0.29529949660440 0.25000000000000 0.66070138270076 32.065 > 16 *17 Sc 0.06139249255219 0.25000000000000 0.10889069378093 44.956 > 17 18 Sc 0.93860750744781 0.75000000000000 0.89110930621907 44.956 > 18 19 Sc 0.56139249255219 0.25000000000000 0.39110930621907 44.956 > 19 20 Sc 0.43860750744781 0.75000000000000 0.60889069378093 44.956 > 20 *21 Sc 0.08011655241813 0.25000000000000 0.59840817688890 44.956 > 21 22 Sc 0.91988344758188 0.75000000000000 0.40159182311110 44.956 > 22 23 Sc 0.58011655241812 0.25000000000000 0.90159182311110 44.956 > 23 24 Sc 0.41988344758188 0.75000000000000 0.09840817688890 44.956 > 24 *25 Sr 0.73959768250536 0.25000000000000 0.16656844694340 87.620 > 25 26 Sr 0.26040231749464 0.75000000000000 0.83343155305660 87.620 > 26 27 Sr 0.23959768250536 0.25000000000000 0.33343155305660 87.620 > 27 28 Sr 0.76040231749464 0.75000000000000 0.66656844694340 87.620 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.531825009999999 0.000000000000000 0.000000000000000 b 0.000000000000000 15.034048679999996 0.000000000000000 c 0.000000000000000 0.000000000000000 13.551690289999996 Atomic positions (fractional): *1 S 0.08613153242892 0.06250000000000 0.92382093074475 32.065 > 1 2 S 0.08613153242892 0.31250000000000 0.92382093074475 32.065 > 1 3 S 0.08613153242892 0.56250000000000 0.92382093074475 32.065 > 1 4 S 0.08613153242892 0.81250000000000 0.92382093074475 32.065 > 1 5 S 0.91386846757108 0.18750000000000 0.07617906925525 32.065 > 2 6 S 0.91386846757108 0.43750000000000 0.07617906925525 32.065 > 2 7 S 0.91386846757108 0.68750000000000 0.07617906925525 32.065 > 2 8 S 0.91386846757108 0.93750000000000 0.07617906925525 32.065 > 2 9 S 0.58613153242892 0.06250000000000 0.57617906925525 32.065 > 3 10 S 0.58613153242892 0.31250000000000 0.57617906925525 32.065 > 3 11 S 0.58613153242892 0.56250000000000 0.57617906925525 32.065 > 3 12 S 0.58613153242892 0.81250000000000 0.57617906925525 32.065 > 3 13 S 0.41386846757108 0.18750000000000 0.42382093074475 32.065 > 4 14 S 0.41386846757108 0.43750000000000 0.42382093074475 32.065 > 4 15 S 0.41386846757108 0.68750000000000 0.42382093074475 32.065 > 4 16 S 0.41386846757108 0.93750000000000 0.42382093074475 32.065 > 4 *17 S 0.97341448920427 0.06250000000000 0.28405646162541 32.065 > 5 18 S 0.97341448920427 0.31250000000000 0.28405646162541 32.065 > 5 19 S 0.97341448920427 0.56250000000000 0.28405646162541 32.065 > 5 20 S 0.97341448920427 0.81250000000000 0.28405646162541 32.065 > 5 21 S 0.02658551079573 0.18750000000000 0.71594353837459 32.065 > 6 22 S 0.02658551079573 0.43750000000000 0.71594353837459 32.065 > 6 23 S 0.02658551079573 0.68750000000000 0.71594353837459 32.065 > 6 24 S 0.02658551079573 0.93750000000000 0.71594353837459 32.065 > 6 25 S 0.47341448920427 0.06250000000000 0.21594353837459 32.065 > 7 26 S 0.47341448920427 0.31250000000000 0.21594353837459 32.065 > 7 27 S 0.47341448920427 0.56250000000000 0.21594353837459 32.065 > 7 28 S 0.47341448920427 0.81250000000000 0.21594353837459 32.065 > 7 29 S 0.52658551079573 0.18750000000000 0.78405646162541 32.065 > 8 30 S 0.52658551079573 0.43750000000000 0.78405646162541 32.065 > 8 31 S 0.52658551079573 0.68750000000000 0.78405646162541 32.065 > 8 32 S 0.52658551079573 0.93750000000000 0.78405646162541 32.065 > 8 *33 S 0.37545344914609 0.06250000000000 0.97335729813456 32.065 > 9 34 S 0.37545344914609 0.31250000000000 0.97335729813456 32.065 > 9 35 S 0.37545344914609 0.56250000000000 0.97335729813456 32.065 > 9 36 S 0.37545344914609 0.81250000000000 0.97335729813456 32.065 > 9 37 S 0.62454655085391 0.18750000000000 0.02664270186544 32.065 > 10 38 S 0.62454655085391 0.43750000000000 0.02664270186544 32.065 > 10 39 S 0.62454655085391 0.68750000000000 0.02664270186544 32.065 > 10 40 S 0.62454655085391 0.93750000000000 0.02664270186544 32.065 > 10 41 S 0.87545344914609 0.06250000000000 0.52664270186544 32.065 > 11 42 S 0.87545344914609 0.31250000000000 0.52664270186544 32.065 > 11 43 S 0.87545344914609 0.56250000000000 0.52664270186544 32.065 > 11 44 S 0.87545344914609 0.81250000000000 0.52664270186544 32.065 > 11 45 S 0.12454655085391 0.18750000000000 0.47335729813456 32.065 > 12 46 S 0.12454655085391 0.43750000000000 0.47335729813456 32.065 > 12 47 S 0.12454655085391 0.68750000000000 0.47335729813456 32.065 > 12 48 S 0.12454655085391 0.93750000000000 0.47335729813456 32.065 > 12 *49 S 0.20470050339560 0.18750000000000 0.16070138270076 32.065 > 13 50 S 0.20470050339560 0.43750000000000 0.16070138270076 32.065 > 13 51 S 0.20470050339560 0.68750000000000 0.16070138270076 32.065 > 13 52 S 0.20470050339560 0.93750000000000 0.16070138270076 32.065 > 13 53 S 0.79529949660440 0.06250000000000 0.83929861729924 32.065 > 14 54 S 0.79529949660440 0.31250000000000 0.83929861729924 32.065 > 14 55 S 0.79529949660440 0.56250000000000 0.83929861729924 32.065 > 14 56 S 0.79529949660440 0.81250000000000 0.83929861729924 32.065 > 14 57 S 0.70470050339560 0.18750000000000 0.33929861729924 32.065 > 15 58 S 0.70470050339560 0.43750000000000 0.33929861729924 32.065 > 15 59 S 0.70470050339560 0.68750000000000 0.33929861729924 32.065 > 15 60 S 0.70470050339560 0.93750000000000 0.33929861729924 32.065 > 15 61 S 0.29529949660440 0.06250000000000 0.66070138270076 32.065 > 16 62 S 0.29529949660440 0.31250000000000 0.66070138270076 32.065 > 16 63 S 0.29529949660440 0.56250000000000 0.66070138270076 32.065 > 16 64 S 0.29529949660440 0.81250000000000 0.66070138270076 32.065 > 16 *65 Sc 0.06139249255219 0.06250000000000 0.10889069378093 44.956 > 17 66 Sc 0.06139249255219 0.31250000000000 0.10889069378093 44.956 > 17 67 Sc 0.06139249255219 0.56250000000000 0.10889069378093 44.956 > 17 68 Sc 0.06139249255219 0.81250000000000 0.10889069378093 44.956 > 17 69 Sc 0.93860750744781 0.18750000000000 0.89110930621907 44.956 > 18 70 Sc 0.93860750744781 0.43750000000000 0.89110930621907 44.956 > 18 71 Sc 0.93860750744781 0.68750000000000 0.89110930621907 44.956 > 18 72 Sc 0.93860750744781 0.93750000000000 0.89110930621907 44.956 > 18 73 Sc 0.56139249255219 0.06250000000000 0.39110930621907 44.956 > 19 74 Sc 0.56139249255219 0.31250000000000 0.39110930621907 44.956 > 19 75 Sc 0.56139249255219 0.56250000000000 0.39110930621907 44.956 > 19 76 Sc 0.56139249255219 0.81250000000000 0.39110930621907 44.956 > 19 77 Sc 0.43860750744781 0.18750000000000 0.60889069378093 44.956 > 20 78 Sc 0.43860750744781 0.43750000000000 0.60889069378093 44.956 > 20 79 Sc 0.43860750744781 0.68750000000000 0.60889069378093 44.956 > 20 80 Sc 0.43860750744781 0.93750000000000 0.60889069378093 44.956 > 20 *81 Sc 0.08011655241813 0.06250000000000 0.59840817688890 44.956 > 21 82 Sc 0.08011655241813 0.31250000000000 0.59840817688890 44.956 > 21 83 Sc 0.08011655241813 0.56250000000000 0.59840817688890 44.956 > 21 84 Sc 0.08011655241813 0.81250000000000 0.59840817688890 44.956 > 21 85 Sc 0.91988344758188 0.18750000000000 0.40159182311110 44.956 > 22 86 Sc 0.91988344758188 0.43750000000000 0.40159182311110 44.956 > 22 87 Sc 0.91988344758188 0.68750000000000 0.40159182311110 44.956 > 22 88 Sc 0.91988344758188 0.93750000000000 0.40159182311110 44.956 > 22 89 Sc 0.58011655241812 0.06250000000000 0.90159182311110 44.956 > 23 90 Sc 0.58011655241812 0.31250000000000 0.90159182311110 44.956 > 23 91 Sc 0.58011655241812 0.56250000000000 0.90159182311110 44.956 > 23 92 Sc 0.58011655241812 0.81250000000000 0.90159182311110 44.956 > 23 93 Sc 0.41988344758188 0.18750000000000 0.09840817688890 44.956 > 24 94 Sc 0.41988344758188 0.43750000000000 0.09840817688890 44.956 > 24 95 Sc 0.41988344758188 0.68750000000000 0.09840817688890 44.956 > 24 96 Sc 0.41988344758188 0.93750000000000 0.09840817688890 44.956 > 24 *97 Sr 0.73959768250536 0.06250000000000 0.16656844694340 87.620 > 25 98 Sr 0.73959768250536 0.31250000000000 0.16656844694340 87.620 > 25 99 Sr 0.73959768250536 0.56250000000000 0.16656844694340 87.620 > 25 100 Sr 0.73959768250536 0.81250000000000 0.16656844694340 87.620 > 25 101 Sr 0.26040231749464 0.18750000000000 0.83343155305660 87.620 > 26 102 Sr 0.26040231749464 0.43750000000000 0.83343155305660 87.620 > 26 103 Sr 0.26040231749464 0.68750000000000 0.83343155305660 87.620 > 26 104 Sr 0.26040231749464 0.93750000000000 0.83343155305660 87.620 > 26 105 Sr 0.23959768250536 0.06250000000000 0.33343155305660 87.620 > 27 106 Sr 0.23959768250536 0.31250000000000 0.33343155305660 87.620 > 27 107 Sr 0.23959768250536 0.56250000000000 0.33343155305660 87.620 > 27 108 Sr 0.23959768250536 0.81250000000000 0.33343155305660 87.620 > 27 109 Sr 0.76040231749464 0.18750000000000 0.66656844694340 87.620 > 28 110 Sr 0.76040231749464 0.43750000000000 0.66656844694340 87.620 > 28 111 Sr 0.76040231749464 0.68750000000000 0.66656844694340 87.620 > 28 112 Sr 0.76040231749464 0.93750000000000 0.66656844694340 87.620 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.1772450 0.0000000 0.0000000 0.0000000 8.4018969 0.0000000 0.0000000 0.0000000 7.8785285 -------------------------- Born effective charges -------------------------- 1 S -2.2544470 0.0000000 0.0504108 0.0000000 -2.9617975 0.0000000 -0.1385795 0.0000000 -2.5783997 2 S -2.2544470 0.0000000 0.0504108 0.0000000 -2.9617975 0.0000000 -0.1385795 0.0000000 -2.5783997 3 S -2.2544470 0.0000000 -0.0504108 0.0000000 -2.9617975 0.0000000 0.1385795 0.0000000 -2.5783997 4 S -2.2544470 0.0000000 -0.0504108 0.0000000 -2.9617975 0.0000000 0.1385795 0.0000000 -2.5783997 5 S -1.9516839 0.0000000 0.5673528 0.0000000 -2.7907496 0.0000000 0.7316644 0.0000000 -3.5927481 6 S -1.9516839 0.0000000 0.5673528 0.0000000 -2.7907496 0.0000000 0.7316644 0.0000000 -3.5927481 7 S -1.9516839 0.0000000 -0.5673528 0.0000000 -2.7907496 0.0000000 -0.7316644 0.0000000 -3.5927481 8 S -1.9516839 0.0000000 -0.5673528 0.0000000 -2.7907496 0.0000000 -0.7316644 0.0000000 -3.5927481 9 S -2.1451315 0.0000000 -0.0864407 0.0000000 -3.0437714 0.0000000 0.0146273 0.0000000 -2.7544627 10 S -2.1451315 0.0000000 -0.0864407 0.0000000 -3.0437714 0.0000000 0.0146273 0.0000000 -2.7544627 11 S -2.1451315 0.0000000 0.0864407 0.0000000 -3.0437714 0.0000000 -0.0146273 0.0000000 -2.7544627 12 S -2.1451315 0.0000000 0.0864407 0.0000000 -3.0437714 0.0000000 -0.0146273 0.0000000 -2.7544627 13 S -3.2405520 0.0000000 -0.0881738 0.0000000 -3.0683476 0.0000000 -0.1064966 0.0000000 -2.0466184 14 S -3.2405520 0.0000000 -0.0881738 0.0000000 -3.0683476 0.0000000 -0.1064966 0.0000000 -2.0466184 15 S -3.2405520 0.0000000 0.0881738 0.0000000 -3.0683476 0.0000000 0.1064966 0.0000000 -2.0466184 16 S -3.2405520 0.0000000 0.0881738 0.0000000 -3.0683476 0.0000000 0.1064966 0.0000000 -2.0466184 17 Sc 3.2056313 0.0000000 0.2437134 0.0000000 4.6376721 0.0000000 0.0671416 0.0000000 4.4845809 18 Sc 3.2056313 0.0000000 0.2437134 0.0000000 4.6376721 0.0000000 0.0671416 0.0000000 4.4845809 19 Sc 3.2056313 0.0000000 -0.2437134 0.0000000 4.6376721 0.0000000 -0.0671416 0.0000000 4.4845809 20 Sc 3.2056313 0.0000000 -0.2437134 0.0000000 4.6376721 0.0000000 -0.0671416 0.0000000 4.4845809 21 Sc 3.4881112 0.0000000 0.5315205 0.0000000 4.8680770 0.0000000 0.3332327 0.0000000 3.7133723 22 Sc 3.4881112 0.0000000 0.5315205 0.0000000 4.8680770 0.0000000 0.3332327 0.0000000 3.7133723 23 Sc 3.4881112 0.0000000 -0.5315205 0.0000000 4.8680770 0.0000000 -0.3332327 0.0000000 3.7133723 24 Sc 3.4881112 0.0000000 -0.5315205 0.0000000 4.8680770 0.0000000 -0.3332327 0.0000000 3.7133723 25 Sr 2.8980720 0.0000000 -0.0333281 0.0000000 2.3589169 0.0000000 0.1767224 0.0000000 2.7742756 26 Sr 2.8980720 0.0000000 -0.0333281 0.0000000 2.3589169 0.0000000 0.1767224 0.0000000 2.7742756 27 Sr 2.8980720 0.0000000 0.0333281 0.0000000 2.3589169 0.0000000 -0.1767224 0.0000000 2.7742756 28 Sr 2.8980720 0.0000000 0.0333281 0.0000000 2.3589169 0.0000000 -0.1767224 0.0000000 2.7742756 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1918 Number of blocks in projector: 1918 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 490 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 294 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 294 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 280 Use standard eigh solver. Tree of FC basis block matrices: - (1918, 1883), data: False |-- (280, 273), data: True |-- (280, 273), data: True |-- (280, 273), data: True |-- (294, 294), data: True |-- (294, 294), data: True |-- (490, 476), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.007 Solver_block: 100 / 480 - Time: 3.195 Solver_block: 200 / 480 - Time: 3.708 Solver_block: 300 / 480 - Time: 3.130 Solver_block: 400 / 480 - Time: 3.841 Solver_block: 480 / 480 - Time: 2.464 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 16.567 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1918 Number of blocks in projector: 1918 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 490 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 294 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 294 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 280 Use standard eigh solver. Tree of FC basis block matrices: - (1918, 1883), data: False |-- (280, 273), data: True |-- (280, 273), data: True |-- (280, 273), data: True |-- (294, 294), data: True |-- (294, 294), data: True |-- (490, 476), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 03:36:50]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 03:36:51]------------------------- 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 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.531825009999999 0.000000000000000 0.000000000000000 b 0.000000000000000 3.758512169999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.551690289999996 Atomic positions (fractional): 1 S 0.08613153242892 0.25000000000000 0.92382093074475 32.065 2 S 0.91386846757108 0.75000000000000 0.07617906925525 32.065 3 S 0.58613153242892 0.25000000000000 0.57617906925525 32.065 4 S 0.41386846757108 0.75000000000000 0.42382093074475 32.065 5 S 0.97341448920427 0.25000000000000 0.28405646162541 32.065 6 S 0.02658551079573 0.75000000000000 0.71594353837459 32.065 7 S 0.47341448920427 0.25000000000000 0.21594353837459 32.065 8 S 0.52658551079573 0.75000000000000 0.78405646162541 32.065 9 S 0.37545344914609 0.25000000000000 0.97335729813456 32.065 10 S 0.62454655085391 0.75000000000000 0.02664270186544 32.065 11 S 0.87545344914609 0.25000000000000 0.52664270186544 32.065 12 S 0.12454655085391 0.75000000000000 0.47335729813456 32.065 13 S 0.20470050339560 0.75000000000000 0.16070138270076 32.065 14 S 0.79529949660440 0.25000000000000 0.83929861729924 32.065 15 S 0.70470050339560 0.75000000000000 0.33929861729924 32.065 16 S 0.29529949660440 0.25000000000000 0.66070138270076 32.065 17 Sc 0.06139249255219 0.25000000000000 0.10889069378093 44.956 18 Sc 0.93860750744781 0.75000000000000 0.89110930621907 44.956 19 Sc 0.56139249255219 0.25000000000000 0.39110930621907 44.956 20 Sc 0.43860750744781 0.75000000000000 0.60889069378093 44.956 21 Sc 0.08011655241813 0.25000000000000 0.59840817688890 44.956 22 Sc 0.91988344758188 0.75000000000000 0.40159182311110 44.956 23 Sc 0.58011655241812 0.25000000000000 0.90159182311110 44.956 24 Sc 0.41988344758188 0.75000000000000 0.09840817688890 44.956 25 Sr 0.73959768250536 0.25000000000000 0.16656844694340 87.620 26 Sr 0.26040231749464 0.75000000000000 0.83343155305660 87.620 27 Sr 0.23959768250536 0.25000000000000 0.33343155305660 87.620 28 Sr 0.76040231749464 0.75000000000000 0.66656844694340 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.531825009999999 0.000000000000000 0.000000000000000 b 0.000000000000000 15.034048679999996 0.000000000000000 c 0.000000000000000 0.000000000000000 13.551690289999996 Atomic positions (fractional): 1 S 0.08613153242892 0.06250000000000 0.92382093074475 32.065 > 1 2 S 0.08613153242892 0.31250000000000 0.92382093074475 32.065 > 1 3 S 0.08613153242892 0.56250000000000 0.92382093074475 32.065 > 1 4 S 0.08613153242892 0.81250000000000 0.92382093074475 32.065 > 1 5 S 0.91386846757108 0.18750000000000 0.07617906925525 32.065 > 5 6 S 0.91386846757108 0.43750000000000 0.07617906925525 32.065 > 5 7 S 0.91386846757108 0.68750000000000 0.07617906925525 32.065 > 5 8 S 0.91386846757108 0.93750000000000 0.07617906925525 32.065 > 5 9 S 0.58613153242892 0.06250000000000 0.57617906925525 32.065 > 9 10 S 0.58613153242892 0.31250000000000 0.57617906925525 32.065 > 9 11 S 0.58613153242892 0.56250000000000 0.57617906925525 32.065 > 9 12 S 0.58613153242892 0.81250000000000 0.57617906925525 32.065 > 9 13 S 0.41386846757108 0.18750000000000 0.42382093074475 32.065 > 13 14 S 0.41386846757108 0.43750000000000 0.42382093074475 32.065 > 13 15 S 0.41386846757108 0.68750000000000 0.42382093074475 32.065 > 13 16 S 0.41386846757108 0.93750000000000 0.42382093074475 32.065 > 13 17 S 0.97341448920427 0.06250000000000 0.28405646162541 32.065 > 17 18 S 0.97341448920427 0.31250000000000 0.28405646162541 32.065 > 17 19 S 0.97341448920427 0.56250000000000 0.28405646162541 32.065 > 17 20 S 0.97341448920427 0.81250000000000 0.28405646162541 32.065 > 17 21 S 0.02658551079573 0.18750000000000 0.71594353837459 32.065 > 21 22 S 0.02658551079573 0.43750000000000 0.71594353837459 32.065 > 21 23 S 0.02658551079573 0.68750000000000 0.71594353837459 32.065 > 21 24 S 0.02658551079573 0.93750000000000 0.71594353837459 32.065 > 21 25 S 0.47341448920427 0.06250000000000 0.21594353837459 32.065 > 25 26 S 0.47341448920427 0.31250000000000 0.21594353837459 32.065 > 25 27 S 0.47341448920427 0.56250000000000 0.21594353837459 32.065 > 25 28 S 0.47341448920427 0.81250000000000 0.21594353837459 32.065 > 25 29 S 0.52658551079573 0.18750000000000 0.78405646162541 32.065 > 29 30 S 0.52658551079573 0.43750000000000 0.78405646162541 32.065 > 29 31 S 0.52658551079573 0.68750000000000 0.78405646162541 32.065 > 29 32 S 0.52658551079573 0.93750000000000 0.78405646162541 32.065 > 29 33 S 0.37545344914609 0.06250000000000 0.97335729813456 32.065 > 33 34 S 0.37545344914609 0.31250000000000 0.97335729813456 32.065 > 33 35 S 0.37545344914609 0.56250000000000 0.97335729813456 32.065 > 33 36 S 0.37545344914609 0.81250000000000 0.97335729813456 32.065 > 33 37 S 0.62454655085391 0.18750000000000 0.02664270186544 32.065 > 37 38 S 0.62454655085391 0.43750000000000 0.02664270186544 32.065 > 37 39 S 0.62454655085391 0.68750000000000 0.02664270186544 32.065 > 37 40 S 0.62454655085391 0.93750000000000 0.02664270186544 32.065 > 37 41 S 0.87545344914609 0.06250000000000 0.52664270186544 32.065 > 41 42 S 0.87545344914609 0.31250000000000 0.52664270186544 32.065 > 41 43 S 0.87545344914609 0.56250000000000 0.52664270186544 32.065 > 41 44 S 0.87545344914609 0.81250000000000 0.52664270186544 32.065 > 41 45 S 0.12454655085391 0.18750000000000 0.47335729813456 32.065 > 45 46 S 0.12454655085391 0.43750000000000 0.47335729813456 32.065 > 45 47 S 0.12454655085391 0.68750000000000 0.47335729813456 32.065 > 45 48 S 0.12454655085391 0.93750000000000 0.47335729813456 32.065 > 45 49 S 0.20470050339560 0.18750000000000 0.16070138270076 32.065 > 49 50 S 0.20470050339560 0.43750000000000 0.16070138270076 32.065 > 49 51 S 0.20470050339560 0.68750000000000 0.16070138270076 32.065 > 49 52 S 0.20470050339560 0.93750000000000 0.16070138270076 32.065 > 49 53 S 0.79529949660440 0.06250000000000 0.83929861729924 32.065 > 53 54 S 0.79529949660440 0.31250000000000 0.83929861729924 32.065 > 53 55 S 0.79529949660440 0.56250000000000 0.83929861729924 32.065 > 53 56 S 0.79529949660440 0.81250000000000 0.83929861729924 32.065 > 53 57 S 0.70470050339560 0.18750000000000 0.33929861729924 32.065 > 57 58 S 0.70470050339560 0.43750000000000 0.33929861729924 32.065 > 57 59 S 0.70470050339560 0.68750000000000 0.33929861729924 32.065 > 57 60 S 0.70470050339560 0.93750000000000 0.33929861729924 32.065 > 57 61 S 0.29529949660440 0.06250000000000 0.66070138270076 32.065 > 61 62 S 0.29529949660440 0.31250000000000 0.66070138270076 32.065 > 61 63 S 0.29529949660440 0.56250000000000 0.66070138270076 32.065 > 61 64 S 0.29529949660440 0.81250000000000 0.66070138270076 32.065 > 61 65 Sc 0.06139249255219 0.06250000000000 0.10889069378093 44.956 > 65 66 Sc 0.06139249255219 0.31250000000000 0.10889069378093 44.956 > 65 67 Sc 0.06139249255219 0.56250000000000 0.10889069378093 44.956 > 65 68 Sc 0.06139249255219 0.81250000000000 0.10889069378093 44.956 > 65 69 Sc 0.93860750744781 0.18750000000000 0.89110930621907 44.956 > 69 70 Sc 0.93860750744781 0.43750000000000 0.89110930621907 44.956 > 69 71 Sc 0.93860750744781 0.68750000000000 0.89110930621907 44.956 > 69 72 Sc 0.93860750744781 0.93750000000000 0.89110930621907 44.956 > 69 73 Sc 0.56139249255219 0.06250000000000 0.39110930621907 44.956 > 73 74 Sc 0.56139249255219 0.31250000000000 0.39110930621907 44.956 > 73 75 Sc 0.56139249255219 0.56250000000000 0.39110930621907 44.956 > 73 76 Sc 0.56139249255219 0.81250000000000 0.39110930621907 44.956 > 73 77 Sc 0.43860750744781 0.18750000000000 0.60889069378093 44.956 > 77 78 Sc 0.43860750744781 0.43750000000000 0.60889069378093 44.956 > 77 79 Sc 0.43860750744781 0.68750000000000 0.60889069378093 44.956 > 77 80 Sc 0.43860750744781 0.93750000000000 0.60889069378093 44.956 > 77 81 Sc 0.08011655241813 0.06250000000000 0.59840817688890 44.956 > 81 82 Sc 0.08011655241813 0.31250000000000 0.59840817688890 44.956 > 81 83 Sc 0.08011655241813 0.56250000000000 0.59840817688890 44.956 > 81 84 Sc 0.08011655241813 0.81250000000000 0.59840817688890 44.956 > 81 85 Sc 0.91988344758188 0.18750000000000 0.40159182311110 44.956 > 85 86 Sc 0.91988344758188 0.43750000000000 0.40159182311110 44.956 > 85 87 Sc 0.91988344758188 0.68750000000000 0.40159182311110 44.956 > 85 88 Sc 0.91988344758188 0.93750000000000 0.40159182311110 44.956 > 85 89 Sc 0.58011655241812 0.06250000000000 0.90159182311110 44.956 > 89 90 Sc 0.58011655241812 0.31250000000000 0.90159182311110 44.956 > 89 91 Sc 0.58011655241812 0.56250000000000 0.90159182311110 44.956 > 89 92 Sc 0.58011655241812 0.81250000000000 0.90159182311110 44.956 > 89 93 Sc 0.41988344758188 0.18750000000000 0.09840817688890 44.956 > 93 94 Sc 0.41988344758188 0.43750000000000 0.09840817688890 44.956 > 93 95 Sc 0.41988344758188 0.68750000000000 0.09840817688890 44.956 > 93 96 Sc 0.41988344758188 0.93750000000000 0.09840817688890 44.956 > 93 97 Sr 0.73959768250536 0.06250000000000 0.16656844694340 87.620 > 97 98 Sr 0.73959768250536 0.31250000000000 0.16656844694340 87.620 > 97 99 Sr 0.73959768250536 0.56250000000000 0.16656844694340 87.620 > 97 100 Sr 0.73959768250536 0.81250000000000 0.16656844694340 87.620 > 97 101 Sr 0.26040231749464 0.18750000000000 0.83343155305660 87.620 > 101 102 Sr 0.26040231749464 0.43750000000000 0.83343155305660 87.620 > 101 103 Sr 0.26040231749464 0.68750000000000 0.83343155305660 87.620 > 101 104 Sr 0.26040231749464 0.93750000000000 0.83343155305660 87.620 > 101 105 Sr 0.23959768250536 0.06250000000000 0.33343155305660 87.620 > 105 106 Sr 0.23959768250536 0.31250000000000 0.33343155305660 87.620 > 105 107 Sr 0.23959768250536 0.56250000000000 0.33343155305660 87.620 > 105 108 Sr 0.23959768250536 0.81250000000000 0.33343155305660 87.620 > 105 109 Sr 0.76040231749464 0.18750000000000 0.66656844694340 87.620 > 109 110 Sr 0.76040231749464 0.43750000000000 0.66656844694340 87.620 > 109 111 Sr 0.76040231749464 0.68750000000000 0.66656844694340 87.620 > 109 112 Sr 0.76040231749464 0.93750000000000 0.66656844694340 87.620 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.1772450 0.0000000 0.0000000 0.0000000 8.4018969 0.0000000 0.0000000 0.0000000 7.8785285 -------------------------- Born effective charges -------------------------- 1 S -2.2544470 0.0000000 0.0504108 0.0000000 -2.9617975 0.0000000 -0.1385795 0.0000000 -2.5783997 2 S -2.2544470 0.0000000 0.0504108 0.0000000 -2.9617975 0.0000000 -0.1385795 0.0000000 -2.5783997 3 S -2.2544470 0.0000000 -0.0504108 0.0000000 -2.9617975 0.0000000 0.1385795 0.0000000 -2.5783997 4 S -2.2544470 0.0000000 -0.0504108 0.0000000 -2.9617975 0.0000000 0.1385795 0.0000000 -2.5783997 5 S -1.9516839 0.0000000 0.5673528 0.0000000 -2.7907496 0.0000000 0.7316644 0.0000000 -3.5927481 6 S -1.9516839 0.0000000 0.5673528 0.0000000 -2.7907496 0.0000000 0.7316644 0.0000000 -3.5927481 7 S -1.9516839 0.0000000 -0.5673528 0.0000000 -2.7907496 0.0000000 -0.7316644 0.0000000 -3.5927481 8 S -1.9516839 0.0000000 -0.5673528 0.0000000 -2.7907496 0.0000000 -0.7316644 0.0000000 -3.5927481 9 S -2.1451315 0.0000000 -0.0864407 0.0000000 -3.0437714 0.0000000 0.0146273 0.0000000 -2.7544627 10 S -2.1451315 0.0000000 -0.0864407 0.0000000 -3.0437714 0.0000000 0.0146273 0.0000000 -2.7544627 11 S -2.1451315 0.0000000 0.0864407 0.0000000 -3.0437714 0.0000000 -0.0146273 0.0000000 -2.7544627 12 S -2.1451315 0.0000000 0.0864407 0.0000000 -3.0437714 0.0000000 -0.0146273 0.0000000 -2.7544627 13 S -3.2405520 0.0000000 -0.0881738 0.0000000 -3.0683476 0.0000000 -0.1064966 0.0000000 -2.0466184 14 S -3.2405520 0.0000000 -0.0881738 0.0000000 -3.0683476 0.0000000 -0.1064966 0.0000000 -2.0466184 15 S -3.2405520 0.0000000 0.0881738 0.0000000 -3.0683476 0.0000000 0.1064966 0.0000000 -2.0466184 16 S -3.2405520 0.0000000 0.0881738 0.0000000 -3.0683476 0.0000000 0.1064966 0.0000000 -2.0466184 17 Sc 3.2056313 0.0000000 0.2437134 0.0000000 4.6376721 0.0000000 0.0671416 0.0000000 4.4845809 18 Sc 3.2056313 0.0000000 0.2437134 0.0000000 4.6376721 0.0000000 0.0671416 0.0000000 4.4845809 19 Sc 3.2056313 0.0000000 -0.2437134 0.0000000 4.6376721 0.0000000 -0.0671416 0.0000000 4.4845809 20 Sc 3.2056313 0.0000000 -0.2437134 0.0000000 4.6376721 0.0000000 -0.0671416 0.0000000 4.4845809 21 Sc 3.4881112 0.0000000 0.5315205 0.0000000 4.8680770 0.0000000 0.3332327 0.0000000 3.7133723 22 Sc 3.4881112 0.0000000 0.5315205 0.0000000 4.8680770 0.0000000 0.3332327 0.0000000 3.7133723 23 Sc 3.4881112 0.0000000 -0.5315205 0.0000000 4.8680770 0.0000000 -0.3332327 0.0000000 3.7133723 24 Sc 3.4881112 0.0000000 -0.5315205 0.0000000 4.8680770 0.0000000 -0.3332327 0.0000000 3.7133723 25 Sr 2.8980720 0.0000000 -0.0333281 0.0000000 2.3589169 0.0000000 0.1767224 0.0000000 2.7742756 26 Sr 2.8980720 0.0000000 -0.0333281 0.0000000 2.3589169 0.0000000 0.1767224 0.0000000 2.7742756 27 Sr 2.8980720 0.0000000 0.0333281 0.0000000 2.3589169 0.0000000 -0.1767224 0.0000000 2.7742756 28 Sr 2.8980720 0.0000000 0.0333281 0.0000000 2.3589169 0.0000000 -0.1767224 0.0000000 2.7742756 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xxy) -0.00000000 (xxy) -0.00000000 (xyx) 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 03:37:17]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 03:37:17]------------------------- 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 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.531825009999999 0.000000000000000 0.000000000000000 b 0.000000000000000 3.758512169999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.551690289999996 Atomic positions (fractional): 1 S 0.08613153242892 0.25000000000000 0.92382093074475 32.065 2 S 0.91386846757108 0.75000000000000 0.07617906925525 32.065 3 S 0.58613153242892 0.25000000000000 0.57617906925525 32.065 4 S 0.41386846757108 0.75000000000000 0.42382093074475 32.065 5 S 0.97341448920427 0.25000000000000 0.28405646162541 32.065 6 S 0.02658551079573 0.75000000000000 0.71594353837459 32.065 7 S 0.47341448920427 0.25000000000000 0.21594353837459 32.065 8 S 0.52658551079573 0.75000000000000 0.78405646162541 32.065 9 S 0.37545344914609 0.25000000000000 0.97335729813456 32.065 10 S 0.62454655085391 0.75000000000000 0.02664270186544 32.065 11 S 0.87545344914609 0.25000000000000 0.52664270186544 32.065 12 S 0.12454655085391 0.75000000000000 0.47335729813456 32.065 13 S 0.20470050339560 0.75000000000000 0.16070138270076 32.065 14 S 0.79529949660440 0.25000000000000 0.83929861729924 32.065 15 S 0.70470050339560 0.75000000000000 0.33929861729924 32.065 16 S 0.29529949660440 0.25000000000000 0.66070138270076 32.065 17 Sc 0.06139249255219 0.25000000000000 0.10889069378093 44.956 18 Sc 0.93860750744781 0.75000000000000 0.89110930621907 44.956 19 Sc 0.56139249255219 0.25000000000000 0.39110930621907 44.956 20 Sc 0.43860750744781 0.75000000000000 0.60889069378093 44.956 21 Sc 0.08011655241813 0.25000000000000 0.59840817688890 44.956 22 Sc 0.91988344758188 0.75000000000000 0.40159182311110 44.956 23 Sc 0.58011655241812 0.25000000000000 0.90159182311110 44.956 24 Sc 0.41988344758188 0.75000000000000 0.09840817688890 44.956 25 Sr 0.73959768250536 0.25000000000000 0.16656844694340 87.620 26 Sr 0.26040231749464 0.75000000000000 0.83343155305660 87.620 27 Sr 0.23959768250536 0.25000000000000 0.33343155305660 87.620 28 Sr 0.76040231749464 0.75000000000000 0.66656844694340 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.531825009999999 0.000000000000000 0.000000000000000 b 0.000000000000000 15.034048679999996 0.000000000000000 c 0.000000000000000 0.000000000000000 13.551690289999996 Atomic positions (fractional): 1 S 0.08613153242892 0.06250000000000 0.92382093074475 32.065 > 1 2 S 0.08613153242892 0.31250000000000 0.92382093074475 32.065 > 1 3 S 0.08613153242892 0.56250000000000 0.92382093074475 32.065 > 1 4 S 0.08613153242892 0.81250000000000 0.92382093074475 32.065 > 1 5 S 0.91386846757108 0.18750000000000 0.07617906925525 32.065 > 5 6 S 0.91386846757108 0.43750000000000 0.07617906925525 32.065 > 5 7 S 0.91386846757108 0.68750000000000 0.07617906925525 32.065 > 5 8 S 0.91386846757108 0.93750000000000 0.07617906925525 32.065 > 5 9 S 0.58613153242892 0.06250000000000 0.57617906925525 32.065 > 9 10 S 0.58613153242892 0.31250000000000 0.57617906925525 32.065 > 9 11 S 0.58613153242892 0.56250000000000 0.57617906925525 32.065 > 9 12 S 0.58613153242892 0.81250000000000 0.57617906925525 32.065 > 9 13 S 0.41386846757108 0.18750000000000 0.42382093074475 32.065 > 13 14 S 0.41386846757108 0.43750000000000 0.42382093074475 32.065 > 13 15 S 0.41386846757108 0.68750000000000 0.42382093074475 32.065 > 13 16 S 0.41386846757108 0.93750000000000 0.42382093074475 32.065 > 13 17 S 0.97341448920427 0.06250000000000 0.28405646162541 32.065 > 17 18 S 0.97341448920427 0.31250000000000 0.28405646162541 32.065 > 17 19 S 0.97341448920427 0.56250000000000 0.28405646162541 32.065 > 17 20 S 0.97341448920427 0.81250000000000 0.28405646162541 32.065 > 17 21 S 0.02658551079573 0.18750000000000 0.71594353837459 32.065 > 21 22 S 0.02658551079573 0.43750000000000 0.71594353837459 32.065 > 21 23 S 0.02658551079573 0.68750000000000 0.71594353837459 32.065 > 21 24 S 0.02658551079573 0.93750000000000 0.71594353837459 32.065 > 21 25 S 0.47341448920427 0.06250000000000 0.21594353837459 32.065 > 25 26 S 0.47341448920427 0.31250000000000 0.21594353837459 32.065 > 25 27 S 0.47341448920427 0.56250000000000 0.21594353837459 32.065 > 25 28 S 0.47341448920427 0.81250000000000 0.21594353837459 32.065 > 25 29 S 0.52658551079573 0.18750000000000 0.78405646162541 32.065 > 29 30 S 0.52658551079573 0.43750000000000 0.78405646162541 32.065 > 29 31 S 0.52658551079573 0.68750000000000 0.78405646162541 32.065 > 29 32 S 0.52658551079573 0.93750000000000 0.78405646162541 32.065 > 29 33 S 0.37545344914609 0.06250000000000 0.97335729813456 32.065 > 33 34 S 0.37545344914609 0.31250000000000 0.97335729813456 32.065 > 33 35 S 0.37545344914609 0.56250000000000 0.97335729813456 32.065 > 33 36 S 0.37545344914609 0.81250000000000 0.97335729813456 32.065 > 33 37 S 0.62454655085391 0.18750000000000 0.02664270186544 32.065 > 37 38 S 0.62454655085391 0.43750000000000 0.02664270186544 32.065 > 37 39 S 0.62454655085391 0.68750000000000 0.02664270186544 32.065 > 37 40 S 0.62454655085391 0.93750000000000 0.02664270186544 32.065 > 37 41 S 0.87545344914609 0.06250000000000 0.52664270186544 32.065 > 41 42 S 0.87545344914609 0.31250000000000 0.52664270186544 32.065 > 41 43 S 0.87545344914609 0.56250000000000 0.52664270186544 32.065 > 41 44 S 0.87545344914609 0.81250000000000 0.52664270186544 32.065 > 41 45 S 0.12454655085391 0.18750000000000 0.47335729813456 32.065 > 45 46 S 0.12454655085391 0.43750000000000 0.47335729813456 32.065 > 45 47 S 0.12454655085391 0.68750000000000 0.47335729813456 32.065 > 45 48 S 0.12454655085391 0.93750000000000 0.47335729813456 32.065 > 45 49 S 0.20470050339560 0.18750000000000 0.16070138270076 32.065 > 49 50 S 0.20470050339560 0.43750000000000 0.16070138270076 32.065 > 49 51 S 0.20470050339560 0.68750000000000 0.16070138270076 32.065 > 49 52 S 0.20470050339560 0.93750000000000 0.16070138270076 32.065 > 49 53 S 0.79529949660440 0.06250000000000 0.83929861729924 32.065 > 53 54 S 0.79529949660440 0.31250000000000 0.83929861729924 32.065 > 53 55 S 0.79529949660440 0.56250000000000 0.83929861729924 32.065 > 53 56 S 0.79529949660440 0.81250000000000 0.83929861729924 32.065 > 53 57 S 0.70470050339560 0.18750000000000 0.33929861729924 32.065 > 57 58 S 0.70470050339560 0.43750000000000 0.33929861729924 32.065 > 57 59 S 0.70470050339560 0.68750000000000 0.33929861729924 32.065 > 57 60 S 0.70470050339560 0.93750000000000 0.33929861729924 32.065 > 57 61 S 0.29529949660440 0.06250000000000 0.66070138270076 32.065 > 61 62 S 0.29529949660440 0.31250000000000 0.66070138270076 32.065 > 61 63 S 0.29529949660440 0.56250000000000 0.66070138270076 32.065 > 61 64 S 0.29529949660440 0.81250000000000 0.66070138270076 32.065 > 61 65 Sc 0.06139249255219 0.06250000000000 0.10889069378093 44.956 > 65 66 Sc 0.06139249255219 0.31250000000000 0.10889069378093 44.956 > 65 67 Sc 0.06139249255219 0.56250000000000 0.10889069378093 44.956 > 65 68 Sc 0.06139249255219 0.81250000000000 0.10889069378093 44.956 > 65 69 Sc 0.93860750744781 0.18750000000000 0.89110930621907 44.956 > 69 70 Sc 0.93860750744781 0.43750000000000 0.89110930621907 44.956 > 69 71 Sc 0.93860750744781 0.68750000000000 0.89110930621907 44.956 > 69 72 Sc 0.93860750744781 0.93750000000000 0.89110930621907 44.956 > 69 73 Sc 0.56139249255219 0.06250000000000 0.39110930621907 44.956 > 73 74 Sc 0.56139249255219 0.31250000000000 0.39110930621907 44.956 > 73 75 Sc 0.56139249255219 0.56250000000000 0.39110930621907 44.956 > 73 76 Sc 0.56139249255219 0.81250000000000 0.39110930621907 44.956 > 73 77 Sc 0.43860750744781 0.18750000000000 0.60889069378093 44.956 > 77 78 Sc 0.43860750744781 0.43750000000000 0.60889069378093 44.956 > 77 79 Sc 0.43860750744781 0.68750000000000 0.60889069378093 44.956 > 77 80 Sc 0.43860750744781 0.93750000000000 0.60889069378093 44.956 > 77 81 Sc 0.08011655241813 0.06250000000000 0.59840817688890 44.956 > 81 82 Sc 0.08011655241813 0.31250000000000 0.59840817688890 44.956 > 81 83 Sc 0.08011655241813 0.56250000000000 0.59840817688890 44.956 > 81 84 Sc 0.08011655241813 0.81250000000000 0.59840817688890 44.956 > 81 85 Sc 0.91988344758188 0.18750000000000 0.40159182311110 44.956 > 85 86 Sc 0.91988344758188 0.43750000000000 0.40159182311110 44.956 > 85 87 Sc 0.91988344758188 0.68750000000000 0.40159182311110 44.956 > 85 88 Sc 0.91988344758188 0.93750000000000 0.40159182311110 44.956 > 85 89 Sc 0.58011655241812 0.06250000000000 0.90159182311110 44.956 > 89 90 Sc 0.58011655241812 0.31250000000000 0.90159182311110 44.956 > 89 91 Sc 0.58011655241812 0.56250000000000 0.90159182311110 44.956 > 89 92 Sc 0.58011655241812 0.81250000000000 0.90159182311110 44.956 > 89 93 Sc 0.41988344758188 0.18750000000000 0.09840817688890 44.956 > 93 94 Sc 0.41988344758188 0.43750000000000 0.09840817688890 44.956 > 93 95 Sc 0.41988344758188 0.68750000000000 0.09840817688890 44.956 > 93 96 Sc 0.41988344758188 0.93750000000000 0.09840817688890 44.956 > 93 97 Sr 0.73959768250536 0.06250000000000 0.16656844694340 87.620 > 97 98 Sr 0.73959768250536 0.31250000000000 0.16656844694340 87.620 > 97 99 Sr 0.73959768250536 0.56250000000000 0.16656844694340 87.620 > 97 100 Sr 0.73959768250536 0.81250000000000 0.16656844694340 87.620 > 97 101 Sr 0.26040231749464 0.18750000000000 0.83343155305660 87.620 > 101 102 Sr 0.26040231749464 0.43750000000000 0.83343155305660 87.620 > 101 103 Sr 0.26040231749464 0.68750000000000 0.83343155305660 87.620 > 101 104 Sr 0.26040231749464 0.93750000000000 0.83343155305660 87.620 > 101 105 Sr 0.23959768250536 0.06250000000000 0.33343155305660 87.620 > 105 106 Sr 0.23959768250536 0.31250000000000 0.33343155305660 87.620 > 105 107 Sr 0.23959768250536 0.56250000000000 0.33343155305660 87.620 > 105 108 Sr 0.23959768250536 0.81250000000000 0.33343155305660 87.620 > 105 109 Sr 0.76040231749464 0.18750000000000 0.66656844694340 87.620 > 109 110 Sr 0.76040231749464 0.43750000000000 0.66656844694340 87.620 > 109 111 Sr 0.76040231749464 0.68750000000000 0.66656844694340 87.620 > 109 112 Sr 0.76040231749464 0.93750000000000 0.66656844694340 87.620 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 7.1772450 0.0000000 0.0000000 0.0000000 8.4018969 0.0000000 0.0000000 0.0000000 7.8785285 -------------------------- Born effective charges -------------------------- 1 S -2.2544470 0.0000000 0.0504108 0.0000000 -2.9617975 0.0000000 -0.1385795 0.0000000 -2.5783997 2 S -2.2544470 0.0000000 0.0504108 0.0000000 -2.9617975 0.0000000 -0.1385795 0.0000000 -2.5783997 3 S -2.2544470 0.0000000 -0.0504108 0.0000000 -2.9617975 0.0000000 0.1385795 0.0000000 -2.5783997 4 S -2.2544470 0.0000000 -0.0504108 0.0000000 -2.9617975 0.0000000 0.1385795 0.0000000 -2.5783997 5 S -1.9516839 0.0000000 0.5673528 0.0000000 -2.7907496 0.0000000 0.7316644 0.0000000 -3.5927481 6 S -1.9516839 0.0000000 0.5673528 0.0000000 -2.7907496 0.0000000 0.7316644 0.0000000 -3.5927481 7 S -1.9516839 0.0000000 -0.5673528 0.0000000 -2.7907496 0.0000000 -0.7316644 0.0000000 -3.5927481 8 S -1.9516839 0.0000000 -0.5673528 0.0000000 -2.7907496 0.0000000 -0.7316644 0.0000000 -3.5927481 9 S -2.1451315 0.0000000 -0.0864407 0.0000000 -3.0437714 0.0000000 0.0146273 0.0000000 -2.7544627 10 S -2.1451315 0.0000000 -0.0864407 0.0000000 -3.0437714 0.0000000 0.0146273 0.0000000 -2.7544627 11 S -2.1451315 0.0000000 0.0864407 0.0000000 -3.0437714 0.0000000 -0.0146273 0.0000000 -2.7544627 12 S -2.1451315 0.0000000 0.0864407 0.0000000 -3.0437714 0.0000000 -0.0146273 0.0000000 -2.7544627 13 S -3.2405520 0.0000000 -0.0881738 0.0000000 -3.0683476 0.0000000 -0.1064966 0.0000000 -2.0466184 14 S -3.2405520 0.0000000 -0.0881738 0.0000000 -3.0683476 0.0000000 -0.1064966 0.0000000 -2.0466184 15 S -3.2405520 0.0000000 0.0881738 0.0000000 -3.0683476 0.0000000 0.1064966 0.0000000 -2.0466184 16 S -3.2405520 0.0000000 0.0881738 0.0000000 -3.0683476 0.0000000 0.1064966 0.0000000 -2.0466184 17 Sc 3.2056313 0.0000000 0.2437134 0.0000000 4.6376721 0.0000000 0.0671416 0.0000000 4.4845809 18 Sc 3.2056313 0.0000000 0.2437134 0.0000000 4.6376721 0.0000000 0.0671416 0.0000000 4.4845809 19 Sc 3.2056313 0.0000000 -0.2437134 0.0000000 4.6376721 0.0000000 -0.0671416 0.0000000 4.4845809 20 Sc 3.2056313 0.0000000 -0.2437134 0.0000000 4.6376721 0.0000000 -0.0671416 0.0000000 4.4845809 21 Sc 3.4881112 0.0000000 0.5315205 0.0000000 4.8680770 0.0000000 0.3332327 0.0000000 3.7133723 22 Sc 3.4881112 0.0000000 0.5315205 0.0000000 4.8680770 0.0000000 0.3332327 0.0000000 3.7133723 23 Sc 3.4881112 0.0000000 -0.5315205 0.0000000 4.8680770 0.0000000 -0.3332327 0.0000000 3.7133723 24 Sc 3.4881112 0.0000000 -0.5315205 0.0000000 4.8680770 0.0000000 -0.3332327 0.0000000 3.7133723 25 Sr 2.8980720 0.0000000 -0.0333281 0.0000000 2.3589169 0.0000000 0.1767224 0.0000000 2.7742756 26 Sr 2.8980720 0.0000000 -0.0333281 0.0000000 2.3589169 0.0000000 0.1767224 0.0000000 2.7742756 27 Sr 2.8980720 0.0000000 0.0333281 0.0000000 2.3589169 0.0000000 -0.1767224 0.0000000 2.7742756 28 Sr 2.8980720 0.0000000 0.0333281 0.0000000 2.3589169 0.0000000 -0.1767224 0.0000000 2.7742756 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xxy) -0.00000000 (xxy) -0.00000000 (xyx) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 13 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.50, Number of G-points: 293, Lambda: 0.14 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/63) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 63 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 1.939 ( 0.000 0.000 0.000) 0.000 2.060 ( 0.000 0.000 0.000) 0.000 2.216 ( 0.000 0.000 0.000) 0.000 2.291 ( 0.000 0.000 0.000) 0.000 2.378 ( 0.000 0.000 0.000) 0.000 2.536 ( 0.000 0.000 0.000) 0.000 2.553 ( 0.000 0.000 0.000) 0.000 2.729 ( 0.000 0.000 0.000) 0.000 2.731 ( 0.000 0.000 0.000) 0.000 2.755 ( 0.000 0.000 0.000) 0.000 2.965 ( 0.000 0.000 0.000) 0.000 3.136 ( 0.000 0.000 0.000) 0.000 3.161 ( 0.000 0.000 0.000) 0.000 3.269 ( 0.000 0.000 0.000) 0.000 3.297 ( 0.000 0.000 0.000) 0.000 3.305 ( 0.000 0.000 0.000) 0.000 3.353 ( 0.000 0.000 0.000) 0.000 3.514 ( 0.000 0.000 0.000) 0.000 3.605 ( 0.000 0.000 0.000) 0.000 3.774 ( 0.000 0.000 0.000) 0.000 3.816 ( 0.000 0.000 0.000) 0.000 4.031 ( 0.000 0.000 0.000) 0.000 4.303 ( 0.000 0.000 0.000) 0.000 4.429 ( 0.000 0.000 0.000) 0.000 4.493 ( 0.000 0.000 0.000) 0.000 4.593 ( 0.000 0.000 0.000) 0.000 4.876 ( 0.000 0.000 0.000) 0.000 4.933 ( 0.000 0.000 0.000) 0.000 5.165 ( 0.000 0.000 0.000) 0.000 5.235 ( 0.000 0.000 0.000) 0.000 5.322 ( 0.000 0.000 0.000) 0.000 5.414 ( 0.000 0.000 0.000) 0.000 5.492 ( 0.000 0.000 0.000) 0.000 5.576 ( 0.000 0.000 0.000) 0.000 5.608 ( 0.000 0.000 0.000) 0.000 5.901 ( 0.000 0.000 0.000) 0.000 6.327 ( 0.000 0.000 0.000) 0.000 6.366 ( 0.000 0.000 0.000) 0.000 6.408 ( 0.000 0.000 0.000) 0.000 6.415 ( 0.000 0.000 0.000) 0.000 6.464 ( 0.000 0.000 0.000) 0.000 6.479 ( 0.000 0.000 0.000) 0.000 6.512 ( 0.000 0.000 0.000) 0.000 6.631 ( 0.000 0.000 0.000) 0.000 6.696 ( 0.000 0.000 0.000) 0.000 6.831 ( 0.000 0.000 0.000) 0.000 6.871 ( 0.000 0.000 0.000) 0.000 6.875 ( 0.000 0.000 0.000) 0.000 6.919 ( 0.000 0.000 0.000) 0.000 6.979 ( 0.000 0.000 0.000) 0.000 7.010 ( 0.000 0.000 0.000) 0.000 7.109 ( 0.000 0.000 0.000) 0.000 7.184 ( 0.000 0.000 0.000) 0.000 7.184 ( 0.000 0.000 0.000) 0.000 7.202 ( 0.000 0.000 0.000) 0.000 7.233 ( 0.000 0.000 0.000) 0.000 7.263 ( 0.000 0.000 0.000) 0.000 7.407 ( 0.000 0.000 0.000) 0.000 7.453 ( 0.000 0.000 0.000) 0.000 7.468 ( 0.000 0.000 0.000) 0.000 7.706 ( 0.000 0.000 0.000) 0.000 7.774 ( 0.000 0.000 0.000) 0.000 7.881 ( 0.000 0.000 0.000) 0.000 8.059 ( 0.000 0.000 0.000) 0.000 8.221 ( 0.000 0.000 0.000) 0.000 8.289 ( 0.000 0.000 0.000) 0.000 8.511 ( 0.000 0.000 0.000) 0.000 8.689 ( 0.000 0.000 0.000) 0.000 8.724 ( 0.000 0.000 0.000) 0.000 9.050 ( 0.000 0.000 0.000) 0.000 9.334 ( 0.000 0.000 0.000) 0.000 9.511 ( 0.000 0.000 0.000) 0.000 9.741 ( 0.000 0.000 0.000) 0.000 9.821 ( 0.000 0.000 0.000) 0.000 9.880 ( 0.000 0.000 0.000) 0.000 10.134 ( 0.000 0.000 0.000) 0.000 10.154 ( 0.000 0.000 0.000) 0.000 10.627 ( 0.000 0.000 0.000) 0.000 10.812 ( 0.000 0.000 0.000) 0.000 10.996 ( 0.000 0.000 0.000) 0.000 10.996 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/63) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.660 ( 29.954 0.000 0.000) 29.954 0.733 ( 33.147 0.000 0.000) 33.147 1.239 ( 55.735 0.000 0.000) 55.735 1.737 ( -14.591 0.000 0.000) 14.591 2.000 ( -21.736 0.000 0.000) 21.736 2.164 ( 1.513 0.000 0.000) 1.513 2.220 ( -4.481 0.000 0.000) 4.481 2.305 ( -6.185 0.000 0.000) 6.185 2.418 ( 0.944 0.000 0.000) 0.944 2.432 ( 4.303 0.000 0.000) 4.303 2.721 ( -10.703 0.000 0.000) 10.703 2.862 ( -6.816 0.000 0.000) 6.816 2.920 ( -5.935 0.000 0.000) 5.935 2.951 ( 7.743 0.000 0.000) 7.743 2.964 ( -8.852 0.000 0.000) 8.852 3.008 ( 12.545 0.000 0.000) 12.545 3.321 ( 1.818 0.000 0.000) 1.818 3.351 ( -8.045 0.000 0.000) 8.045 3.434 ( 6.462 0.000 0.000) 6.462 3.448 ( 7.434 0.000 0.000) 7.434 3.490 ( -1.271 0.000 0.000) 1.271 3.600 ( -0.016 0.000 0.000) 0.016 3.648 ( -20.250 0.000 0.000) 20.250 3.777 ( -3.567 0.000 0.000) 3.567 4.185 ( 13.708 0.000 0.000) 13.708 4.205 ( 2.948 0.000 0.000) 2.948 4.269 ( -3.748 0.000 0.000) 3.748 4.631 ( -4.482 0.000 0.000) 4.482 4.720 ( 6.074 0.000 0.000) 6.074 4.942 ( -0.743 0.000 0.000) 0.743 4.995 ( 3.605 0.000 0.000) 3.605 5.180 ( -8.289 0.000 0.000) 8.289 5.186 ( -4.683 0.000 0.000) 4.683 5.314 ( 2.166 0.000 0.000) 2.166 5.427 ( -20.173 0.000 0.000) 20.173 5.512 ( 0.983 0.000 0.000) 0.983 5.558 ( -7.467 0.000 0.000) 7.467 5.612 ( -0.741 0.000 0.000) 0.741 5.731 ( 8.845 0.000 0.000) 8.845 6.208 ( -11.088 0.000 0.000) 11.088 6.379 ( 1.140 0.000 0.000) 1.140 6.415 ( -0.101 0.000 0.000) 0.101 6.468 ( 0.406 0.000 0.000) 0.406 6.501 ( -0.866 0.000 0.000) 0.866 6.569 ( 2.465 0.000 0.000) 2.465 6.583 ( 6.966 0.000 0.000) 6.966 6.641 ( 0.861 0.000 0.000) 0.861 6.688 ( -0.744 0.000 0.000) 0.744 6.851 ( -0.431 0.000 0.000) 0.431 6.881 ( 6.049 0.000 0.000) 6.049 6.894 ( -1.828 0.000 0.000) 1.828 6.909 ( 1.784 0.000 0.000) 1.784 6.972 ( -0.753 0.000 0.000) 0.753 7.010 ( 0.985 0.000 0.000) 0.985 7.129 ( 1.508 0.000 0.000) 1.508 7.173 ( -0.644 0.000 0.000) 0.644 7.184 ( 0.033 0.000 0.000) 0.033 7.208 ( -0.235 0.000 0.000) 0.235 7.233 ( 0.374 0.000 0.000) 0.374 7.259 ( -0.350 0.000 0.000) 0.350 7.430 ( -1.729 0.000 0.000) 1.729 7.522 ( 3.511 0.000 0.000) 3.511 7.678 ( -2.537 0.000 0.000) 2.537 7.741 ( 7.315 0.000 0.000) 7.315 7.852 ( -2.194 0.000 0.000) 2.194 7.922 ( 6.352 0.000 0.000) 6.352 8.185 ( 4.546 0.000 0.000) 4.546 8.275 ( 1.513 0.000 0.000) 1.513 8.419 ( 18.417 0.000 0.000) 18.417 8.708 ( 1.915 0.000 0.000) 1.915 8.885 ( 13.490 0.000 0.000) 13.490 9.007 ( -6.172 0.000 0.000) 6.172 9.303 ( 2.676 0.000 0.000) 2.676 9.496 ( -5.247 0.000 0.000) 5.247 9.526 ( -18.307 0.000 0.000) 18.307 9.696 ( -7.932 0.000 0.000) 7.932 9.901 ( 1.391 0.000 0.000) 1.391 9.995 ( -5.247 0.000 0.000) 5.247 10.258 ( 4.440 0.000 0.000) 4.440 10.556 ( -6.982 0.000 0.000) 6.982 10.804 ( 0.104 0.000 0.000) 0.104 10.817 ( 1.177 0.000 0.000) 1.177 11.053 ( 3.658 0.000 0.000) 3.658 11.119 ( -0.361 0.000 0.000) 0.361 ======================= Grid point 2 (3/63) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.279 ( -26.345 0.000 0.000) 26.345 1.279 ( 26.345 0.000 0.000) 26.345 1.422 ( -29.920 0.000 0.000) 29.920 1.422 ( 29.920 0.000 0.000) 29.920 2.130 ( -5.919 0.000 0.000) 5.919 2.130 ( 5.919 0.000 0.000) 5.919 2.343 ( -24.766 0.000 0.000) 24.766 2.343 ( 24.766 0.000 0.000) 24.766 2.485 ( -1.708 0.000 0.000) 1.708 2.485 ( 1.708 0.000 0.000) 1.708 2.495 ( -32.046 0.000 0.000) 32.046 2.495 ( 32.046 0.000 0.000) 32.046 2.795 ( -3.360 0.000 0.000) 3.360 2.795 ( 3.360 0.000 0.000) 3.360 3.038 ( -2.023 0.000 0.000) 2.023 3.038 ( 2.023 0.000 0.000) 2.023 3.248 ( -8.116 0.000 0.000) 8.116 3.248 ( 8.116 0.000 0.000) 8.116 3.506 ( -1.504 0.000 0.000) 1.504 3.506 ( 1.504 0.000 0.000) 1.504 3.551 ( -2.200 0.000 0.000) 2.200 3.551 ( 2.200 0.000 0.000) 2.200 3.670 ( -5.795 0.000 0.000) 5.795 3.670 ( 5.795 0.000 0.000) 5.795 4.207 ( -0.514 0.000 0.000) 0.514 4.207 ( 0.514 0.000 0.000) 0.514 4.563 ( -9.832 0.000 0.000) 9.832 4.563 ( 9.832 0.000 0.000) 9.832 4.861 ( -6.874 0.000 0.000) 6.874 4.861 ( 6.874 0.000 0.000) 6.874 4.988 ( -5.274 0.000 0.000) 5.274 4.988 ( 5.274 0.000 0.000) 5.274 5.093 ( -1.477 0.000 0.000) 1.477 5.093 ( 1.477 0.000 0.000) 1.477 5.462 ( -5.375 0.000 0.000) 5.375 5.462 ( 5.375 0.000 0.000) 5.375 5.557 ( -3.386 0.000 0.000) 3.386 5.557 ( 3.386 0.000 0.000) 3.386 5.963 ( -11.334 0.000 0.000) 11.334 5.963 ( 11.334 0.000 0.000) 11.334 6.405 ( -0.940 0.000 0.000) 0.940 6.405 ( 0.940 0.000 0.000) 0.940 6.481 ( -0.827 0.000 0.000) 0.827 6.481 ( 0.827 0.000 0.000) 0.827 6.611 ( -1.541 0.000 0.000) 1.541 6.611 ( 1.541 0.000 0.000) 1.541 6.665 ( -1.235 0.000 0.000) 1.235 6.665 ( 1.235 0.000 0.000) 1.235 6.859 ( -1.163 0.000 0.000) 1.163 6.859 ( 1.163 0.000 0.000) 1.163 6.946 ( -1.546 0.000 0.000) 1.546 6.946 ( 1.546 0.000 0.000) 1.546 7.010 ( -2.749 0.000 0.000) 2.749 7.010 ( 2.749 0.000 0.000) 2.749 7.158 ( -0.920 0.000 0.000) 0.920 7.158 ( 0.920 0.000 0.000) 0.920 7.192 ( -0.794 0.000 0.000) 0.794 7.192 ( 0.794 0.000 0.000) 0.794 7.248 ( -0.683 0.000 0.000) 0.683 7.248 ( 0.683 0.000 0.000) 0.683 7.460 ( -4.916 0.000 0.000) 4.916 7.460 ( 4.916 0.000 0.000) 4.916 7.748 ( -5.435 0.000 0.000) 5.435 7.748 ( 5.435 0.000 0.000) 5.435 7.911 ( -5.124 0.000 0.000) 5.124 7.911 ( 5.124 0.000 0.000) 5.124 8.272 ( -2.289 0.000 0.000) 2.289 8.272 ( 2.289 0.000 0.000) 2.289 8.789 ( -3.702 0.000 0.000) 3.702 8.789 ( 3.702 0.000 0.000) 3.702 9.016 ( -22.728 0.000 0.000) 22.728 9.016 ( 22.728 0.000 0.000) 22.728 9.233 ( -14.061 0.000 0.000) 14.061 9.233 ( 14.061 0.000 0.000) 14.061 9.487 ( -9.954 0.000 0.000) 9.954 9.487 ( 9.954 0.000 0.000) 9.954 9.931 ( -1.631 0.000 0.000) 1.631 9.931 ( 1.631 0.000 0.000) 1.631 10.381 ( -7.466 0.000 0.000) 7.466 10.381 ( 7.466 0.000 0.000) 7.466 10.821 ( -0.872 0.000 0.000) 0.872 10.821 ( 0.872 0.000 0.000) 0.872 11.108 ( -1.172 0.000 0.000) 1.172 11.108 ( 1.172 0.000 0.000) 1.172 ======================= Grid point 5 (4/63) ======================= q-point: ( 0.00 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.700 ( 0.000 33.999 0.000) 33.999 0.771 ( 0.000 37.114 0.000) 37.114 1.327 ( 0.000 62.987 0.000) 62.987 2.022 ( 0.000 7.909 0.000) 7.909 2.161 ( 0.000 9.337 0.000) 9.337 2.321 ( 0.000 6.953 0.000) 6.953 2.342 ( 0.000 5.026 0.000) 5.026 2.479 ( 0.000 6.793 0.000) 6.793 2.636 ( 0.000 7.576 0.000) 7.576 2.659 ( 0.000 12.419 0.000) 12.419 2.708 ( 0.000 -1.337 0.000) 1.337 2.776 ( 0.000 3.989 0.000) 3.989 2.858 ( 0.000 12.719 0.000) 12.719 3.118 ( 0.000 -0.793 0.000) 0.793 3.124 ( 0.000 1.620 0.000) 1.620 3.167 ( 0.000 13.163 0.000) 13.163 3.332 ( 0.000 6.035 0.000) 6.035 3.388 ( 0.000 5.180 0.000) 5.180 3.416 ( 0.000 7.703 0.000) 7.703 3.473 ( 0.000 12.622 0.000) 12.622 3.592 ( 0.000 7.081 0.000) 7.081 3.819 ( 0.000 18.098 0.000) 18.098 3.874 ( 0.000 10.710 0.000) 10.710 3.922 ( 0.000 11.253 0.000) 11.253 4.129 ( 0.000 6.904 0.000) 6.904 4.362 ( 0.000 5.901 0.000) 5.901 4.481 ( 0.000 5.341 0.000) 5.341 4.492 ( 0.000 0.965 0.000) 0.965 4.647 ( 0.000 7.200 0.000) 7.200 4.830 ( 0.000 -3.557 0.000) 3.557 4.946 ( 0.000 1.301 0.000) 1.301 5.125 ( 0.000 -3.432 0.000) 3.432 5.224 ( 0.000 -1.022 0.000) 1.022 5.293 ( 0.000 -2.702 0.000) 2.702 5.426 ( 0.000 1.931 0.000) 1.931 5.436 ( 0.000 -4.681 0.000) 4.681 5.530 ( 0.000 -6.410 0.000) 6.410 5.555 ( 0.000 -1.908 0.000) 1.908 5.822 ( 0.000 -6.010 0.000) 6.010 6.235 ( 0.000 -8.009 0.000) 8.009 6.259 ( 0.000 -5.113 0.000) 5.113 6.349 ( 0.000 -1.945 0.000) 1.945 6.525 ( 0.000 5.774 0.000) 5.774 6.577 ( 0.000 9.697 0.000) 9.697 6.614 ( 0.000 7.760 0.000) 7.760 6.679 ( 0.000 -8.595 0.000) 8.595 6.691 ( 0.000 11.754 0.000) 11.754 6.771 ( 0.000 -0.335 0.000) 0.335 6.875 ( 0.000 5.109 0.000) 5.109 6.892 ( 0.000 6.164 0.000) 6.164 6.956 ( 0.000 7.677 0.000) 7.677 7.041 ( 0.000 3.652 0.000) 3.652 7.151 ( 0.000 4.555 0.000) 4.555 7.161 ( 0.000 19.991 0.000) 19.991 7.249 ( 0.000 4.288 0.000) 4.288 7.314 ( 0.000 7.644 0.000) 7.644 7.355 ( 0.000 16.174 0.000) 16.174 7.364 ( 0.000 9.653 0.000) 9.653 7.418 ( 0.000 7.156 0.000) 7.156 7.468 ( 0.000 0.442 0.000) 0.442 7.501 ( 0.000 5.287 0.000) 5.287 7.528 ( 0.000 11.117 0.000) 11.117 7.774 ( 0.000 5.407 0.000) 5.407 7.866 ( 0.000 -1.188 0.000) 1.188 7.882 ( 0.000 12.563 0.000) 12.563 8.043 ( 0.000 -1.546 0.000) 1.546 8.194 ( 0.000 -2.960 0.000) 2.960 8.282 ( 0.000 0.044 0.000) 0.044 8.487 ( 0.000 -2.716 0.000) 2.716 8.626 ( 0.000 -6.551 0.000) 6.551 8.693 ( 0.000 -2.358 0.000) 2.358 9.012 ( 0.000 -3.438 0.000) 3.438 9.294 ( 0.000 -3.781 0.000) 3.781 9.510 ( 0.000 0.470 0.000) 0.470 9.672 ( 0.000 -6.670 0.000) 6.670 9.742 ( 0.000 -7.413 0.000) 7.413 9.827 ( 0.000 -4.721 0.000) 4.721 10.033 ( 0.000 -11.453 0.000) 11.453 10.053 ( 0.000 -7.265 0.000) 7.265 10.535 ( 0.000 -8.709 0.000) 8.709 10.681 ( 0.000 -12.135 0.000) 12.135 10.864 ( 0.000 -11.960 0.000) 11.960 10.879 ( 0.000 -10.711 0.000) 10.711 11.066 ( 0.000 -2.354 0.000) 2.354 ======================= Grid point 6 (5/63) ======================= q-point: ( 0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.004 ( 18.663 27.498 0.000) 33.233 1.054 ( 25.378 22.174 0.000) 33.701 1.747 ( 31.569 41.910 0.000) 52.469 1.876 ( -10.480 13.958 0.000) 17.454 2.173 ( -19.401 13.288 0.000) 23.516 2.229 ( 2.939 6.494 0.000) 7.129 2.280 ( -4.478 6.033 0.000) 7.513 2.350 ( -5.228 5.402 0.000) 7.518 2.484 ( 2.652 5.252 0.000) 5.884 2.609 ( 2.393 14.033 0.000) 14.236 2.737 ( -13.819 0.797 0.000) 13.842 2.828 ( 0.757 -0.177 0.000) 0.777 2.912 ( -0.629 6.718 0.000) 6.748 3.105 ( -4.810 7.027 0.000) 8.516 3.111 ( 9.042 8.555 0.000) 12.448 3.137 ( -0.269 13.306 0.000) 13.309 3.397 ( -0.706 6.583 0.000) 6.620 3.426 ( 3.960 1.144 0.000) 4.122 3.429 ( 4.209 8.474 0.000) 9.462 3.559 ( 3.521 7.339 0.000) 8.140 3.564 ( -1.101 7.007 0.000) 7.093 3.727 ( -23.519 8.731 0.000) 25.087 3.801 ( -3.678 18.399 0.000) 18.763 3.889 ( -3.090 11.544 0.000) 11.950 4.202 ( 3.470 2.129 0.000) 4.071 4.239 ( 14.309 5.829 0.000) 15.451 4.329 ( -3.402 5.994 0.000) 6.892 4.671 ( 0.999 7.164 0.000) 7.233 4.737 ( 5.576 1.879 0.000) 5.884 4.934 ( 4.233 -4.552 0.000) 6.216 4.942 ( -0.559 0.766 0.000) 0.948 5.081 ( -6.012 -3.688 0.000) 7.053 5.167 ( -0.041 -2.004 0.000) 2.005 5.284 ( -3.798 -1.209 0.000) 3.986 5.352 ( -9.746 -6.422 0.000) 11.672 5.425 ( -8.328 -3.947 0.000) 9.216 5.480 ( 1.125 -1.942 0.000) 2.244 5.565 ( -4.036 -1.097 0.000) 4.182 5.684 ( 7.679 -3.263 0.000) 8.344 6.126 ( -8.641 -5.144 0.000) 10.056 6.354 ( 0.541 -4.484 0.000) 4.516 6.379 ( 2.655 -7.277 0.000) 7.746 6.521 ( 0.521 5.536 0.000) 5.560 6.578 ( 2.242 4.762 0.000) 5.263 6.583 ( -1.680 6.055 0.000) 6.284 6.690 ( -0.057 5.524 0.000) 5.525 6.741 ( 2.618 -0.045 0.000) 2.619 6.767 ( -0.175 6.323 0.000) 6.326 6.856 ( 0.060 5.633 0.000) 5.634 6.923 ( 1.762 4.260 0.000) 4.610 6.979 ( 1.681 7.233 0.000) 7.426 7.042 ( -0.653 4.945 0.000) 4.988 7.126 ( -0.496 18.730 0.000) 18.737 7.168 ( 1.161 4.772 0.000) 4.911 7.264 ( 0.256 5.897 0.000) 5.903 7.327 ( 0.698 10.098 0.000) 10.122 7.342 ( -0.202 14.656 0.000) 14.657 7.356 ( -0.890 11.554 0.000) 11.588 7.445 ( 0.892 7.984 0.000) 8.034 7.452 ( -2.077 3.527 0.000) 4.093 7.563 ( 5.714 2.949 0.000) 6.430 7.582 ( 0.559 16.868 0.000) 16.878 7.756 ( -3.778 10.400 0.000) 11.065 7.838 ( -0.115 0.887 0.000) 0.894 7.945 ( -10.305 11.579 0.000) 15.501 7.966 ( 3.340 4.825 0.000) 5.868 8.254 ( -1.448 7.981 0.000) 8.112 8.291 ( 1.696 1.834 0.000) 2.498 8.380 ( 18.261 -4.079 0.000) 18.711 8.641 ( 1.469 -6.698 0.000) 6.857 8.844 ( 12.613 -3.708 0.000) 13.147 8.977 ( -5.715 -2.435 0.000) 6.212 9.254 ( 2.041 -4.674 0.000) 5.100 9.461 ( -17.182 -6.074 0.000) 18.224 9.480 ( -6.555 -1.364 0.000) 6.695 9.649 ( -7.714 -5.115 0.000) 9.256 9.850 ( 1.307 -4.768 0.000) 4.944 9.906 ( -3.369 -8.196 0.000) 8.861 10.188 ( 6.253 -6.190 0.000) 8.799 10.508 ( -4.393 -7.153 0.000) 8.395 10.667 ( -0.427 -12.636 0.000) 12.643 10.771 ( -6.364 -3.932 0.000) 7.481 10.922 ( 2.725 -11.968 0.000) 12.274 10.965 ( -1.751 -11.588 0.000) 11.720 ======================= Grid point 7 (6/63) ======================= q-point: (-0.50 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.462 ( -20.502 17.151 0.000) 26.730 1.462 ( 20.502 17.151 0.000) 26.730 1.644 ( -25.400 16.333 0.000) 30.198 1.644 ( 25.400 16.333 0.000) 30.198 2.219 ( -3.739 8.339 0.000) 9.139 2.219 ( 3.739 8.339 0.000) 9.139 2.409 ( -10.896 3.621 0.000) 11.482 2.409 ( 10.896 3.621 0.000) 11.482 2.567 ( -6.600 12.346 0.000) 13.999 2.567 ( 6.600 12.346 0.000) 13.999 2.698 ( -23.250 15.823 0.000) 28.124 2.698 ( 23.250 15.823 0.000) 28.124 2.865 ( -7.667 7.094 0.000) 10.445 2.865 ( 7.667 7.094 0.000) 10.445 3.153 ( -1.949 10.903 0.000) 11.076 3.153 ( 1.949 10.903 0.000) 11.076 3.342 ( -7.300 7.605 0.000) 10.542 3.342 ( 7.300 7.605 0.000) 10.542 3.543 ( -2.011 0.021 0.000) 2.012 3.543 ( 2.011 0.021 0.000) 2.012 3.587 ( -0.776 6.752 0.000) 6.796 3.587 ( 0.776 6.752 0.000) 6.796 3.812 ( -2.692 14.067 0.000) 14.323 3.812 ( 2.692 14.067 0.000) 14.323 4.245 ( -2.103 4.524 0.000) 4.989 4.245 ( 2.103 4.524 0.000) 4.989 4.623 ( -11.496 5.928 0.000) 12.934 4.623 ( 11.496 5.928 0.000) 12.934 4.866 ( -6.551 0.514 0.000) 6.571 4.866 ( 6.551 0.514 0.000) 6.571 4.995 ( -7.311 -0.435 0.000) 7.324 4.995 ( 7.311 -0.435 0.000) 7.324 5.045 ( -3.374 -0.999 0.000) 3.518 5.045 ( 3.374 -0.999 0.000) 3.518 5.358 ( -3.809 -6.765 0.000) 7.763 5.358 ( 3.809 -6.765 0.000) 7.763 5.514 ( -1.985 -1.997 0.000) 2.815 5.514 ( 1.985 -1.997 0.000) 2.815 5.909 ( -10.844 -3.897 0.000) 11.523 5.909 ( 10.844 -3.897 0.000) 11.523 6.372 ( -1.079 -5.586 0.000) 5.689 6.372 ( 1.079 -5.586 0.000) 5.689 6.551 ( -1.430 4.314 0.000) 4.545 6.551 ( 1.430 4.314 0.000) 4.545 6.650 ( -3.290 5.179 0.000) 6.135 6.650 ( 3.290 5.179 0.000) 6.135 6.764 ( -0.234 6.649 0.000) 6.654 6.764 ( 0.234 6.649 0.000) 6.654 6.911 ( -3.032 1.141 0.000) 3.239 6.911 ( 3.032 1.141 0.000) 3.239 7.015 ( -1.519 6.476 0.000) 6.652 7.015 ( 1.519 6.476 0.000) 6.652 7.161 ( -2.451 15.008 0.000) 15.207 7.161 ( 2.451 15.008 0.000) 15.207 7.284 ( -2.846 12.606 0.000) 12.923 7.284 ( 2.846 12.606 0.000) 12.923 7.342 ( -0.749 12.035 0.000) 12.058 7.342 ( 0.749 12.035 0.000) 12.058 7.436 ( -1.450 2.240 0.000) 2.669 7.436 ( 1.450 2.240 0.000) 2.669 7.593 ( -2.634 18.600 0.000) 18.785 7.593 ( 2.634 18.600 0.000) 18.785 7.776 ( -5.755 4.574 0.000) 7.351 7.776 ( 5.755 4.574 0.000) 7.351 7.932 ( -4.721 2.442 0.000) 5.315 7.932 ( 4.721 2.442 0.000) 5.315 8.300 ( -1.502 3.114 0.000) 3.457 8.300 ( 1.502 3.114 0.000) 3.457 8.707 ( -1.960 -8.168 0.000) 8.400 8.707 ( 1.960 -8.168 0.000) 8.400 8.986 ( -17.082 -3.189 0.000) 17.377 8.986 ( 17.082 -3.189 0.000) 17.377 9.192 ( -12.112 -3.425 0.000) 12.587 9.192 ( 12.112 -3.425 0.000) 12.587 9.445 ( -9.403 -3.975 0.000) 10.209 9.445 ( 9.403 -3.975 0.000) 10.209 9.875 ( -0.914 -5.278 0.000) 5.356 9.875 ( 0.914 -5.278 0.000) 5.356 10.345 ( -8.467 -3.475 0.000) 9.153 10.345 ( 8.467 -3.475 0.000) 9.153 10.685 ( -2.117 -11.745 0.000) 11.934 10.685 ( 2.117 -11.745 0.000) 11.934 10.958 ( -0.407 -13.462 0.000) 13.468 10.958 ( 0.407 -13.462 0.000) 13.468 ======================= Grid point 10 (7/63) ======================= q-point: ( 0.00 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.382 ( 0.000 32.355 0.000) 32.355 1.506 ( 0.000 34.293 0.000) 34.293 2.235 ( 0.000 12.783 0.000) 12.783 2.403 ( 0.000 13.141 0.000) 13.141 2.438 ( 0.000 5.063 0.000) 5.063 2.491 ( 0.000 9.130 0.000) 9.130 2.516 ( 0.000 44.583 0.000) 44.583 2.629 ( 0.000 8.068 0.000) 8.068 2.764 ( 0.000 13.677 0.000) 13.677 2.782 ( 0.000 6.027 0.000) 6.027 2.877 ( 0.000 5.930 0.000) 5.930 2.948 ( 0.000 14.336 0.000) 14.336 3.153 ( 0.000 10.307 0.000) 10.307 3.163 ( 0.000 5.087 0.000) 5.087 3.299 ( 0.000 17.340 0.000) 17.340 3.322 ( 0.000 3.907 0.000) 3.907 3.484 ( 0.000 7.105 0.000) 7.105 3.565 ( 0.000 6.229 0.000) 6.229 3.640 ( 0.000 15.662 0.000) 15.662 3.670 ( 0.000 6.046 0.000) 6.046 3.795 ( 0.000 12.662 0.000) 12.662 4.172 ( 0.000 11.846 0.000) 11.846 4.207 ( 0.000 2.734 0.000) 2.734 4.241 ( 0.000 23.073 0.000) 23.073 4.323 ( 0.000 25.986 0.000) 25.986 4.511 ( 0.000 5.264 0.000) 5.264 4.591 ( 0.000 9.937 0.000) 9.937 4.686 ( 0.000 16.510 0.000) 16.510 4.800 ( 0.000 3.402 0.000) 3.402 4.928 ( 0.000 17.240 0.000) 17.240 4.976 ( 0.000 0.561 0.000) 0.561 5.051 ( 0.000 -2.873 0.000) 2.873 5.204 ( 0.000 -0.371 0.000) 0.371 5.216 ( 0.000 -4.564 0.000) 4.564 5.336 ( 0.000 -4.515 0.000) 4.515 5.430 ( 0.000 -1.108 0.000) 1.108 5.522 ( 0.000 0.244 0.000) 0.244 5.547 ( 0.000 11.259 0.000) 11.259 5.684 ( 0.000 -7.504 0.000) 7.504 6.108 ( 0.000 -5.159 0.000) 5.159 6.166 ( 0.000 -3.428 0.000) 3.428 6.339 ( 0.000 0.624 0.000) 0.624 6.534 ( 0.000 -5.078 0.000) 5.078 6.666 ( 0.000 6.808 0.000) 6.808 6.739 ( 0.000 -2.190 0.000) 2.190 6.787 ( 0.000 8.930 0.000) 8.930 6.792 ( 0.000 8.102 0.000) 8.102 6.896 ( 0.000 7.604 0.000) 7.604 6.984 ( 0.000 6.307 0.000) 6.307 7.017 ( 0.000 5.595 0.000) 5.595 7.109 ( 0.000 4.532 0.000) 4.532 7.160 ( 0.000 10.916 0.000) 10.916 7.279 ( 0.000 6.830 0.000) 6.830 7.364 ( 0.000 6.679 0.000) 6.679 7.418 ( 0.000 2.666 0.000) 2.666 7.462 ( 0.000 0.140 0.000) 0.140 7.520 ( 0.000 11.324 0.000) 11.324 7.523 ( 0.000 -0.450 0.000) 0.450 7.588 ( 0.000 9.812 0.000) 9.812 7.705 ( 0.000 8.206 0.000) 8.206 7.706 ( 0.000 19.597 0.000) 19.597 7.812 ( 0.000 14.681 0.000) 14.681 7.841 ( 0.000 -0.534 0.000) 0.534 7.899 ( 0.000 10.308 0.000) 10.308 8.003 ( 0.000 -1.705 0.000) 1.705 8.076 ( 0.000 -8.925 0.000) 8.925 8.162 ( 0.000 9.182 0.000) 9.182 8.350 ( 0.000 7.524 0.000) 7.524 8.379 ( 0.000 -8.228 0.000) 8.228 8.434 ( 0.000 -11.389 0.000) 11.389 8.639 ( 0.000 -2.703 0.000) 2.703 8.930 ( 0.000 -4.057 0.000) 4.057 9.175 ( 0.000 -8.202 0.000) 8.202 9.491 ( 0.000 -10.041 0.000) 10.041 9.546 ( 0.000 -10.846 0.000) 10.846 9.557 ( 0.000 2.905 0.000) 2.905 9.705 ( 0.000 -6.966 0.000) 6.966 9.729 ( 0.000 -14.978 0.000) 14.978 9.889 ( 0.000 -7.074 0.000) 7.074 10.293 ( 0.000 -14.243 0.000) 14.243 10.359 ( 0.000 -17.992 0.000) 17.992 10.571 ( 0.000 -14.855 0.000) 14.855 10.604 ( 0.000 -14.995 0.000) 14.995 10.984 ( 0.000 -5.826 0.000) 5.826 ======================= Grid point 11 (8/63) ======================= q-point: ( 0.25 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.550 ( 14.840 25.727 0.000) 29.700 1.621 ( 10.097 30.894 0.000) 32.502 2.200 ( -7.457 18.721 0.000) 20.152 2.371 ( -1.380 10.830 0.000) 10.917 2.405 ( -5.108 9.357 0.000) 10.661 2.460 ( -14.135 9.966 0.000) 17.295 2.469 ( -0.617 10.478 0.000) 10.496 2.593 ( 4.042 5.165 0.000) 6.558 2.794 ( 16.654 41.096 0.000) 44.342 2.811 ( -10.632 7.593 0.000) 13.064 2.856 ( 6.332 8.552 0.000) 10.641 2.910 ( -4.169 11.398 0.000) 12.137 3.130 ( -2.127 11.576 0.000) 11.770 3.185 ( 3.187 4.031 0.000) 5.139 3.381 ( 3.153 8.501 0.000) 9.066 3.392 ( 3.677 14.707 0.000) 15.160 3.472 ( 1.369 4.839 0.000) 5.029 3.555 ( 1.406 7.506 0.000) 7.637 3.633 ( -2.735 10.224 0.000) 10.583 3.669 ( -0.585 3.139 0.000) 3.193 3.772 ( -1.204 12.447 0.000) 12.505 4.016 ( -18.540 17.667 0.000) 25.609 4.236 ( 1.433 11.076 0.000) 11.168 4.260 ( -6.446 23.664 0.000) 24.526 4.315 ( 0.411 18.988 0.000) 18.993 4.457 ( 14.390 15.214 0.000) 20.942 4.488 ( -2.899 7.658 0.000) 8.189 4.790 ( 2.054 2.583 0.000) 3.300 4.906 ( 4.166 4.804 0.000) 6.358 4.916 ( -1.391 12.824 0.000) 12.900 4.972 ( -1.897 0.364 0.000) 1.932 5.058 ( -4.773 1.604 0.000) 5.036 5.117 ( 4.634 -1.577 0.000) 4.895 5.243 ( -2.944 -1.480 0.000) 3.295 5.282 ( -3.348 -0.505 0.000) 3.386 5.376 ( -10.195 -0.739 0.000) 10.221 5.525 ( -1.349 9.324 0.000) 9.421 5.557 ( -3.205 1.140 0.000) 3.402 5.612 ( 8.693 -2.771 0.000) 9.124 6.030 ( -7.279 -4.356 0.000) 8.482 6.246 ( 2.769 -5.100 0.000) 5.803 6.289 ( -2.549 -1.949 0.000) 3.208 6.547 ( 0.920 -4.853 0.000) 4.939 6.579 ( -3.670 -1.107 0.000) 3.833 6.697 ( 2.710 7.830 0.000) 8.286 6.786 ( 0.737 8.237 0.000) 8.270 6.953 ( -1.307 5.424 0.000) 5.579 6.962 ( 3.939 10.692 0.000) 11.394 6.966 ( 2.417 9.562 0.000) 9.863 7.022 ( 0.376 5.112 0.000) 5.126 7.121 ( 1.738 2.346 0.000) 2.920 7.177 ( 0.834 10.998 0.000) 11.030 7.279 ( 1.134 5.950 0.000) 6.058 7.398 ( 2.280 6.547 0.000) 6.932 7.436 ( -1.853 8.181 0.000) 8.389 7.456 ( -0.595 1.207 0.000) 1.346 7.504 ( -1.345 5.638 0.000) 5.796 7.565 ( 7.597 -0.631 0.000) 7.623 7.584 ( -0.924 8.872 0.000) 8.920 7.681 ( -0.779 9.591 0.000) 9.622 7.707 ( 0.437 18.173 0.000) 18.178 7.799 ( -1.073 7.452 0.000) 7.529 7.894 ( 2.404 1.863 0.000) 3.041 7.964 ( 4.330 11.512 0.000) 12.299 8.033 ( 0.044 3.234 0.000) 3.234 8.116 ( -0.358 1.085 0.000) 1.142 8.244 ( 10.186 -5.109 0.000) 11.396 8.345 ( 0.714 -3.741 0.000) 3.809 8.371 ( 2.500 4.805 0.000) 5.417 8.447 ( -0.048 -10.442 0.000) 10.442 8.747 ( 8.933 -5.350 0.000) 10.413 8.941 ( -3.180 -0.740 0.000) 3.265 9.114 ( 0.785 -8.897 0.000) 8.931 9.323 ( -12.718 -5.942 0.000) 14.037 9.461 ( -10.978 0.298 0.000) 10.982 9.489 ( -5.765 -9.749 0.000) 11.326 9.685 ( 2.275 -12.648 0.000) 12.851 9.720 ( 1.050 -7.501 0.000) 7.574 10.062 ( 9.813 -4.517 0.000) 10.802 10.279 ( -2.463 -13.389 0.000) 13.614 10.341 ( -0.117 -17.564 0.000) 17.564 10.543 ( -1.395 -16.761 0.000) 16.819 10.617 ( 0.782 -16.328 0.000) 16.346 10.822 ( -12.152 -3.656 0.000) 12.690 ======================= Grid point 12 (9/63) ======================= q-point: (-0.50 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.906 ( -14.473 24.326 0.000) 28.306 1.906 ( 14.473 24.326 0.000) 28.306 1.972 ( -21.436 15.786 0.000) 26.622 1.972 ( 21.436 15.786 0.000) 26.622 2.433 ( -0.477 11.121 0.000) 11.132 2.433 ( 0.477 11.121 0.000) 11.132 2.522 ( -10.465 7.599 0.000) 12.933 2.522 ( 10.465 7.599 0.000) 12.933 2.762 ( -7.587 8.422 0.000) 11.336 2.762 ( 7.587 8.422 0.000) 11.336 3.018 ( -7.536 9.733 0.000) 12.310 3.018 ( 7.536 9.733 0.000) 12.310 3.191 ( -10.728 18.979 0.000) 21.801 3.191 ( 10.728 18.979 0.000) 21.801 3.401 ( -0.928 11.231 0.000) 11.269 3.401 ( 0.928 11.231 0.000) 11.269 3.556 ( -3.692 1.288 0.000) 3.910 3.556 ( 3.692 1.288 0.000) 3.910 3.599 ( -5.688 22.794 0.000) 23.493 3.599 ( 5.688 22.794 0.000) 23.493 3.726 ( -2.571 6.462 0.000) 6.954 3.726 ( 2.571 6.462 0.000) 6.954 4.232 ( -0.733 24.213 0.000) 24.224 4.232 ( 0.733 24.213 0.000) 24.224 4.388 ( -5.292 8.436 0.000) 9.959 4.388 ( 5.292 8.436 0.000) 9.959 4.802 ( -13.089 10.316 0.000) 16.666 4.802 ( 13.089 10.316 0.000) 16.666 4.873 ( -5.188 0.544 0.000) 5.216 4.873 ( 5.188 0.544 0.000) 5.216 4.965 ( -4.425 0.030 0.000) 4.426 4.965 ( 4.425 0.030 0.000) 4.426 5.139 ( -0.452 6.365 0.000) 6.381 5.139 ( 0.452 6.365 0.000) 6.381 5.271 ( -1.469 -0.168 0.000) 1.478 5.271 ( 1.469 -0.168 0.000) 1.478 5.519 ( -0.950 4.810 0.000) 4.903 5.519 ( 0.950 4.810 0.000) 4.903 5.830 ( -10.267 -3.411 0.000) 10.819 5.830 ( 10.267 -3.411 0.000) 10.819 6.260 ( -0.254 -4.705 0.000) 4.711 6.260 ( 0.254 -4.705 0.000) 4.711 6.561 ( -0.095 -2.757 0.000) 2.758 6.561 ( 0.095 -2.757 0.000) 2.758 6.770 ( -3.064 8.920 0.000) 9.431 6.770 ( 3.064 8.920 0.000) 9.431 6.962 ( -2.959 2.882 0.000) 4.130 6.962 ( 2.959 2.882 0.000) 4.130 6.996 ( -0.345 11.015 0.000) 11.020 6.996 ( 0.345 11.015 0.000) 11.020 7.174 ( -1.355 8.102 0.000) 8.214 7.174 ( 1.355 8.102 0.000) 8.214 7.342 ( -3.992 5.319 0.000) 6.651 7.342 ( 3.992 5.319 0.000) 6.651 7.453 ( -0.266 2.359 0.000) 2.374 7.453 ( 0.266 2.359 0.000) 2.374 7.526 ( -3.716 9.864 0.000) 10.541 7.526 ( 3.716 9.864 0.000) 10.541 7.688 ( -0.339 8.211 0.000) 8.218 7.688 ( 0.339 8.211 0.000) 8.218 7.742 ( -4.129 7.337 0.000) 8.419 7.742 ( 4.129 7.337 0.000) 8.419 7.955 ( -4.057 6.063 0.000) 7.295 7.955 ( 4.057 6.063 0.000) 7.295 8.064 ( -3.736 8.902 0.000) 9.654 8.064 ( 3.736 8.902 0.000) 9.654 8.380 ( -1.621 1.360 0.000) 2.116 8.380 ( 1.621 1.360 0.000) 2.116 8.463 ( -0.195 -14.341 0.000) 14.343 8.463 ( 0.195 -14.341 0.000) 14.343 8.877 ( -0.927 -6.886 0.000) 6.949 8.877 ( 0.927 -6.886 0.000) 6.949 9.148 ( -2.426 0.478 0.000) 2.472 9.148 ( 2.426 0.478 0.000) 2.472 9.335 ( -5.605 -6.159 0.000) 8.328 9.335 ( 5.605 -6.159 0.000) 8.328 9.728 ( -0.807 -8.638 0.000) 8.675 9.728 ( 0.807 -8.638 0.000) 8.675 10.204 ( -3.616 -11.474 0.000) 12.030 10.204 ( 3.616 -11.474 0.000) 12.030 10.450 ( -8.977 -9.791 0.000) 13.283 10.450 ( 8.977 -9.791 0.000) 13.283 10.635 ( -2.183 -14.999 0.000) 15.157 10.635 ( 2.183 -14.999 0.000) 15.157 ======================= Grid point 15 (10/63) ======================= q-point: ( 0.00 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.006 ( 0.000 28.017 0.000) 28.017 2.160 ( 0.000 29.247 0.000) 29.247 2.485 ( 0.000 10.624 0.000) 10.624 2.547 ( 0.000 5.704 0.000) 5.704 2.656 ( 0.000 10.901 0.000) 10.901 2.689 ( 0.000 9.597 0.000) 9.597 2.807 ( 0.000 9.540 0.000) 9.540 2.812 ( 0.000 8.655 0.000) 8.655 2.893 ( 0.000 4.964 0.000) 4.964 3.028 ( 0.000 8.979 0.000) 8.979 3.268 ( 0.000 17.403 0.000) 17.403 3.319 ( 0.000 9.921 0.000) 9.921 3.356 ( 0.000 10.653 0.000) 10.653 3.392 ( 0.000 6.667 0.000) 6.667 3.551 ( 0.000 30.804 0.000) 30.804 3.576 ( 0.000 2.021 0.000) 2.021 3.599 ( 0.000 8.985 0.000) 8.985 3.675 ( 0.000 5.193 0.000) 5.193 3.778 ( 0.000 5.748 0.000) 5.748 3.932 ( 0.000 12.318 0.000) 12.318 4.125 ( 0.000 23.274 0.000) 23.274 4.231 ( 0.000 0.701 0.000) 0.701 4.265 ( 0.000 -1.066 0.000) 1.066 4.520 ( 0.000 -2.085 0.000) 2.085 4.636 ( 0.000 10.820 0.000) 10.820 4.908 ( 0.000 19.513 0.000) 19.513 4.913 ( 0.000 -6.683 0.000) 6.683 4.942 ( 0.000 29.102 0.000) 29.102 4.943 ( 0.000 9.332 0.000) 9.332 5.083 ( 0.000 8.759 0.000) 8.759 5.103 ( 0.000 0.836 0.000) 0.836 5.132 ( 0.000 -3.315 0.000) 3.315 5.136 ( 0.000 21.880 0.000) 21.880 5.231 ( 0.000 -0.111 0.000) 0.111 5.260 ( 0.000 -2.867 0.000) 2.867 5.459 ( 0.000 -6.105 0.000) 6.105 5.589 ( 0.000 7.328 0.000) 7.328 5.706 ( 0.000 18.708 0.000) 18.708 5.899 ( 0.000 21.956 0.000) 21.956 6.002 ( 0.000 -5.202 0.000) 5.202 6.144 ( 0.000 2.443 0.000) 2.443 6.365 ( 0.000 1.742 0.000) 1.742 6.441 ( 0.000 -4.939 0.000) 4.939 6.652 ( 0.000 -5.720 0.000) 5.720 6.778 ( 0.000 2.041 0.000) 2.041 6.900 ( 0.000 2.997 0.000) 2.997 6.914 ( 0.000 3.737 0.000) 3.737 7.005 ( 0.000 3.379 0.000) 3.379 7.129 ( 0.000 5.857 0.000) 5.857 7.138 ( 0.000 7.634 0.000) 7.634 7.262 ( 0.000 9.606 0.000) 9.606 7.357 ( 0.000 7.646 0.000) 7.646 7.407 ( 0.000 5.505 0.000) 5.505 7.409 ( 0.000 -2.519 0.000) 2.519 7.466 ( 0.000 0.283 0.000) 0.283 7.513 ( 0.000 7.618 0.000) 7.618 7.531 ( 0.000 2.344 0.000) 2.344 7.684 ( 0.000 -1.085 0.000) 1.085 7.700 ( 0.000 2.769 0.000) 2.769 7.722 ( 0.000 -1.000 0.000) 1.000 7.759 ( 0.000 -7.916 0.000) 7.916 7.863 ( 0.000 -6.542 0.000) 6.542 7.950 ( 0.000 -1.877 0.000) 1.877 8.005 ( 0.000 7.498 0.000) 7.498 8.080 ( 0.000 -5.667 0.000) 5.667 8.088 ( 0.000 6.459 0.000) 6.459 8.180 ( 0.000 -7.321 0.000) 7.321 8.206 ( 0.000 -2.535 0.000) 2.535 8.315 ( 0.000 7.270 0.000) 7.270 8.545 ( 0.000 9.629 0.000) 9.629 8.600 ( 0.000 -0.455 0.000) 0.455 8.846 ( 0.000 -4.336 0.000) 4.336 8.960 ( 0.000 -11.680 0.000) 11.680 9.298 ( 0.000 -8.186 0.000) 8.186 9.333 ( 0.000 -9.324 0.000) 9.324 9.333 ( 0.000 -14.528 0.000) 14.528 9.552 ( 0.000 -7.556 0.000) 7.556 9.767 ( 0.000 8.529 0.000) 8.529 9.801 ( 0.000 -2.506 0.000) 2.506 9.977 ( 0.000 -16.090 0.000) 16.090 10.000 ( 0.000 -15.527 0.000) 15.527 10.301 ( 0.000 -14.262 0.000) 14.262 10.310 ( 0.000 -10.316 0.000) 10.316 10.820 ( 0.000 -10.378 0.000) 10.378 ======================= Grid point 16 (11/63) ======================= q-point: ( 0.25 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.075 ( 6.764 24.730 0.000) 25.638 2.224 ( 5.730 27.329 0.000) 27.923 2.543 ( 4.960 10.916 0.000) 11.990 2.573 ( 0.827 6.847 0.000) 6.897 2.617 ( -9.207 15.998 0.000) 18.458 2.654 ( -11.238 9.205 0.000) 14.527 2.675 ( -0.564 9.937 0.000) 9.953 2.718 ( -1.974 7.554 0.000) 7.807 2.945 ( 6.793 5.022 0.000) 8.448 3.028 ( -2.502 12.269 0.000) 12.522 3.167 ( -6.714 13.712 0.000) 15.267 3.301 ( 0.819 7.725 0.000) 7.768 3.347 ( -3.978 9.567 0.000) 10.361 3.435 ( 0.389 10.569 0.000) 10.576 3.533 ( 2.879 5.445 0.000) 6.159 3.606 ( -0.903 6.850 0.000) 6.909 3.643 ( 0.089 14.087 0.000) 14.087 3.692 ( -3.806 4.324 0.000) 5.760 3.722 ( 4.344 3.953 0.000) 5.873 3.888 ( -1.391 11.614 0.000) 11.697 4.122 ( 1.470 28.023 0.000) 28.062 4.326 ( 6.634 3.284 0.000) 7.402 4.345 ( 3.642 10.570 0.000) 11.180 4.526 ( -0.855 0.734 0.000) 1.127 4.697 ( 2.248 10.084 0.000) 10.331 4.783 ( -2.823 16.656 0.000) 16.893 4.854 ( -4.457 14.604 0.000) 15.269 4.899 ( -2.212 10.054 0.000) 10.295 4.920 ( -2.316 4.454 0.000) 5.020 5.045 ( -4.381 1.659 0.000) 4.685 5.088 ( -2.875 0.561 0.000) 2.929 5.098 ( 0.294 11.029 0.000) 11.033 5.167 ( -0.130 3.768 0.000) 3.770 5.282 ( 4.156 0.846 0.000) 4.241 5.311 ( 4.493 8.331 0.000) 9.465 5.393 ( -7.814 -2.571 0.000) 8.226 5.617 ( 6.755 10.143 0.000) 12.187 5.771 ( 2.793 18.306 0.000) 18.518 5.864 ( -2.873 21.275 0.000) 21.469 5.947 ( -4.946 -3.025 0.000) 5.798 6.194 ( 1.947 1.201 0.000) 2.287 6.277 ( -5.737 1.078 0.000) 5.838 6.458 ( 1.758 -4.373 0.000) 4.713 6.523 ( -4.694 -4.302 0.000) 6.367 6.822 ( 3.957 2.944 0.000) 4.932 6.915 ( 2.107 4.238 0.000) 4.733 7.072 ( -4.234 5.109 0.000) 6.635 7.100 ( 9.485 0.056 0.000) 9.486 7.108 ( -0.412 4.802 0.000) 4.819 7.114 ( 3.856 5.046 0.000) 6.350 7.217 ( -3.271 7.760 0.000) 8.421 7.393 ( 0.890 9.803 0.000) 9.844 7.395 ( 0.680 5.185 0.000) 5.229 7.442 ( -0.621 -2.843 0.000) 2.910 7.475 ( 0.477 1.415 0.000) 1.493 7.521 ( 0.562 3.197 0.000) 3.246 7.555 ( 5.124 2.297 0.000) 5.615 7.676 ( -0.964 -0.794 0.000) 1.249 7.681 ( -1.383 5.197 0.000) 5.378 7.714 ( -0.616 -1.101 0.000) 1.261 7.813 ( 2.043 -1.732 0.000) 2.679 7.872 ( 5.756 -16.371 0.000) 17.354 7.953 ( -5.270 0.787 0.000) 5.329 8.033 ( 5.964 -0.552 0.000) 5.989 8.067 ( 4.024 8.430 0.000) 9.341 8.146 ( -0.414 -4.807 0.000) 4.825 8.202 ( -0.271 -2.999 0.000) 3.011 8.236 ( 3.858 -3.209 0.000) 5.018 8.299 ( -1.284 4.321 0.000) 4.508 8.466 ( -5.166 3.667 0.000) 6.335 8.649 ( 3.784 -3.545 0.000) 5.185 8.870 ( -6.773 -8.920 0.000) 11.200 8.964 ( 8.293 -2.346 0.000) 8.618 9.249 ( -2.786 -1.506 0.000) 3.167 9.289 ( -4.333 -8.847 0.000) 9.851 9.362 ( -0.021 -11.698 0.000) 11.698 9.556 ( 0.386 -8.271 0.000) 8.280 9.569 ( -5.968 2.891 0.000) 6.631 9.957 ( -1.481 -10.768 0.000) 10.869 9.995 ( 0.471 -14.509 0.000) 14.517 10.064 ( 10.690 -4.894 0.000) 11.757 10.225 ( -5.688 -12.509 0.000) 13.742 10.305 ( 1.431 -13.158 0.000) 13.235 10.716 ( -9.053 -7.383 0.000) 11.682 ======================= Grid point 17 (12/63) ======================= q-point: (-0.50 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.304 ( -13.369 16.595 0.000) 21.310 2.304 ( 13.369 16.595 0.000) 21.310 2.400 ( -8.851 22.891 0.000) 24.543 2.400 ( 8.851 22.891 0.000) 24.543 2.643 ( -2.454 9.450 0.000) 9.763 2.643 ( 2.454 9.450 0.000) 9.763 2.674 ( -5.369 6.689 0.000) 8.577 2.674 ( 5.369 6.689 0.000) 8.577 3.004 ( -2.742 14.822 0.000) 15.074 3.004 ( 2.742 14.822 0.000) 15.074 3.169 ( -9.454 5.594 0.000) 10.985 3.169 ( 9.454 5.594 0.000) 10.985 3.386 ( -4.772 4.414 0.000) 6.500 3.386 ( 4.772 4.414 0.000) 6.500 3.595 ( -0.564 7.330 0.000) 7.352 3.595 ( 0.564 7.330 0.000) 7.352 3.619 ( -2.982 6.523 0.000) 7.172 3.619 ( 2.982 6.523 0.000) 7.172 3.840 ( -4.622 4.512 0.000) 6.459 3.840 ( 4.622 4.512 0.000) 6.459 4.257 ( -9.609 34.367 0.000) 35.685 4.257 ( 9.609 34.367 0.000) 35.685 4.463 ( -4.898 2.268 0.000) 5.398 4.463 ( 4.898 2.268 0.000) 5.398 4.745 ( -5.004 17.278 0.000) 17.988 4.745 ( 5.004 17.278 0.000) 17.988 4.839 ( -3.871 -0.669 0.000) 3.929 4.839 ( 3.871 -0.669 0.000) 3.929 4.947 ( -4.947 2.703 0.000) 5.638 4.947 ( 4.947 2.703 0.000) 5.638 5.069 ( -1.301 5.787 0.000) 5.932 5.069 ( 1.301 5.787 0.000) 5.932 5.223 ( -5.703 5.188 0.000) 7.710 5.223 ( 5.703 5.188 0.000) 7.710 5.359 ( -0.920 6.399 0.000) 6.465 5.359 ( 0.920 6.399 0.000) 6.465 5.776 ( -6.386 11.496 0.000) 13.150 5.776 ( 6.386 11.496 0.000) 13.150 5.828 ( -3.774 12.100 0.000) 12.675 5.828 ( 3.774 12.100 0.000) 12.675 6.202 ( -0.807 0.080 0.000) 0.811 6.202 ( 0.807 0.080 0.000) 0.811 6.491 ( -0.633 -4.273 0.000) 4.320 6.491 ( 0.633 -4.273 0.000) 4.320 6.936 ( -5.658 5.467 0.000) 7.868 6.936 ( 5.658 5.467 0.000) 7.868 7.013 ( -4.887 2.650 0.000) 5.559 7.013 ( 4.887 2.650 0.000) 5.559 7.158 ( -0.582 4.345 0.000) 4.384 7.158 ( 0.582 4.345 0.000) 4.384 7.325 ( -6.671 5.492 0.000) 8.641 7.325 ( 6.671 5.492 0.000) 8.641 7.418 ( -0.924 3.926 0.000) 4.033 7.418 ( 0.924 3.926 0.000) 4.033 7.505 ( -2.116 1.432 0.000) 2.555 7.505 ( 2.116 1.432 0.000) 2.555 7.645 ( -1.869 1.130 0.000) 2.184 7.645 ( 1.869 1.130 0.000) 2.184 7.690 ( -1.831 -2.587 0.000) 3.170 7.690 ( 1.831 -2.587 0.000) 3.170 7.854 ( -3.473 0.512 0.000) 3.510 7.854 ( 3.473 0.512 0.000) 3.510 8.067 ( -6.343 -5.991 0.000) 8.725 8.067 ( 6.343 -5.991 0.000) 8.725 8.135 ( -0.975 -3.531 0.000) 3.663 8.135 ( 0.975 -3.531 0.000) 3.663 8.211 ( -2.606 4.154 0.000) 4.904 8.211 ( 2.606 4.154 0.000) 4.904 8.352 ( -5.171 -3.565 0.000) 6.281 8.352 ( 5.171 -3.565 0.000) 6.281 8.735 ( -4.721 -6.617 0.000) 8.128 8.735 ( 4.721 -6.617 0.000) 8.128 9.145 ( -7.835 -3.857 0.000) 8.733 9.145 ( 7.835 -3.857 0.000) 8.733 9.272 ( -4.749 1.466 0.000) 4.970 9.272 ( 4.749 1.466 0.000) 4.970 9.553 ( -1.110 -7.557 0.000) 7.638 9.553 ( 1.110 -7.557 0.000) 7.638 9.954 ( -2.413 -10.646 0.000) 10.916 9.954 ( 2.413 -10.646 0.000) 10.916 10.171 ( -0.166 -15.917 0.000) 15.917 10.171 ( 0.166 -15.917 0.000) 15.917 10.468 ( -12.327 -4.247 0.000) 13.038 10.468 ( 12.327 -4.247 0.000) 13.038 ======================= Grid point 20 (13/63) ======================= q-point: ( 0.00 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.498 ( 0.000 19.138 0.000) 19.138 2.655 ( 0.000 6.354 0.000) 6.354 2.672 ( 0.000 6.431 0.000) 6.431 2.684 ( 0.000 21.362 0.000) 21.362 2.849 ( 0.000 8.511 0.000) 8.511 2.869 ( 0.000 7.811 0.000) 7.811 2.984 ( 0.000 3.935 0.000) 3.935 3.000 ( 0.000 8.302 0.000) 8.302 3.025 ( 0.000 11.533 0.000) 11.533 3.235 ( 0.000 10.827 0.000) 10.827 3.546 ( 0.000 9.982 0.000) 9.982 3.548 ( 0.000 11.631 0.000) 11.631 3.579 ( 0.000 10.238 0.000) 10.238 3.602 ( 0.000 2.314 0.000) 2.314 3.654 ( 0.000 19.237 0.000) 19.237 3.729 ( 0.000 6.359 0.000) 6.359 3.814 ( 0.000 9.308 0.000) 9.308 3.871 ( 0.000 2.403 0.000) 2.403 3.907 ( 0.000 8.427 0.000) 8.427 4.090 ( 0.000 3.696 0.000) 3.696 4.189 ( 0.000 -5.111 0.000) 5.111 4.239 ( 0.000 0.130 0.000) 0.130 4.486 ( 0.000 -0.533 0.000) 0.533 4.655 ( 0.000 0.364 0.000) 0.364 4.705 ( 0.000 -0.368 0.000) 0.368 4.847 ( 0.000 16.738 0.000) 16.738 5.023 ( 0.000 -5.815 0.000) 5.815 5.101 ( 0.000 5.447 0.000) 5.447 5.112 ( 0.000 5.800 0.000) 5.800 5.166 ( 0.000 -4.076 0.000) 4.076 5.192 ( 0.000 -0.701 0.000) 0.701 5.258 ( 0.000 -8.762 0.000) 8.762 5.265 ( 0.000 5.618 0.000) 5.618 5.359 ( 0.000 15.843 0.000) 15.843 5.415 ( 0.000 11.222 0.000) 11.222 5.479 ( 0.000 9.962 0.000) 9.962 5.834 ( 0.000 11.178 0.000) 11.178 5.954 ( 0.000 3.218 0.000) 3.218 6.114 ( 0.000 17.345 0.000) 17.345 6.286 ( 0.000 -10.980 0.000) 10.980 6.322 ( 0.000 15.221 0.000) 15.221 6.365 ( 0.000 20.669 0.000) 20.669 6.381 ( 0.000 -0.825 0.000) 0.825 6.471 ( 0.000 -11.662 0.000) 11.662 6.776 ( 0.000 -0.680 0.000) 0.680 6.947 ( 0.000 -0.577 0.000) 0.577 6.981 ( 0.000 6.425 0.000) 6.425 7.070 ( 0.000 4.559 0.000) 4.559 7.228 ( 0.000 1.491 0.000) 1.491 7.262 ( 0.000 6.692 0.000) 6.692 7.420 ( 0.000 4.331 0.000) 4.331 7.427 ( 0.000 -2.242 0.000) 2.242 7.433 ( 0.000 3.911 0.000) 3.911 7.472 ( 0.000 0.284 0.000) 0.284 7.476 ( 0.000 -13.250 0.000) 13.250 7.499 ( 0.000 3.308 0.000) 3.308 7.598 ( 0.000 3.713 0.000) 3.713 7.623 ( 0.000 -0.976 0.000) 0.976 7.664 ( 0.000 -0.182 0.000) 0.182 7.694 ( 0.000 7.377 0.000) 7.377 7.717 ( 0.000 0.488 0.000) 0.488 7.769 ( 0.000 -10.476 0.000) 10.476 7.914 ( 0.000 -6.351 0.000) 6.351 7.919 ( 0.000 5.688 0.000) 5.688 8.032 ( 0.000 -1.297 0.000) 1.297 8.144 ( 0.000 1.429 0.000) 1.429 8.149 ( 0.000 -2.864 0.000) 2.864 8.173 ( 0.000 1.346 0.000) 1.346 8.431 ( 0.000 0.801 0.000) 0.801 8.653 ( 0.000 -1.991 0.000) 1.991 8.667 ( 0.000 6.874 0.000) 6.874 8.760 ( 0.000 -3.711 0.000) 3.711 8.815 ( 0.000 1.710 0.000) 1.710 9.129 ( 0.000 -5.522 0.000) 5.522 9.155 ( 0.000 -6.517 0.000) 6.517 9.180 ( 0.000 -5.468 0.000) 5.468 9.417 ( 0.000 -5.089 0.000) 5.089 9.626 ( 0.000 -13.923 0.000) 13.923 9.645 ( 0.000 -16.427 0.000) 16.427 9.849 ( 0.000 -1.317 0.000) 1.317 9.882 ( 0.000 1.499 0.000) 1.499 10.017 ( 0.000 -13.646 0.000) 13.646 10.128 ( 0.000 -8.282 0.000) 8.282 10.559 ( 0.000 -15.036 0.000) 15.036 ======================= Grid point 21 (14/63) ======================= q-point: ( 0.25 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.523 ( 2.562 17.904 0.000) 18.086 2.688 ( 1.197 9.434 0.000) 9.510 2.703 ( 3.917 5.948 0.000) 7.122 2.725 ( 3.137 16.344 0.000) 16.643 2.836 ( -4.606 8.289 0.000) 9.483 2.864 ( 0.196 8.381 0.000) 8.383 2.883 ( -4.484 7.728 0.000) 8.934 2.931 ( -4.634 12.833 0.000) 13.644 3.068 ( 3.701 7.232 0.000) 8.124 3.264 ( 1.795 10.343 0.000) 10.498 3.465 ( -5.955 14.849 0.000) 15.999 3.485 ( -5.879 7.828 0.000) 9.790 3.531 ( -6.920 10.337 0.000) 12.440 3.545 ( -3.618 3.570 0.000) 5.083 3.689 ( 2.191 10.850 0.000) 11.069 3.727 ( 0.773 4.543 0.000) 4.608 3.792 ( 0.951 5.959 0.000) 6.034 3.827 ( 1.074 8.712 0.000) 8.778 3.880 ( -2.681 10.125 0.000) 10.474 4.023 ( -4.223 3.566 0.000) 5.527 4.343 ( 6.870 0.142 0.000) 6.871 4.410 ( 11.523 -1.490 0.000) 11.619 4.520 ( 4.587 -1.154 0.000) 4.730 4.670 ( 1.153 -2.782 0.000) 3.011 4.717 ( 0.474 -2.509 0.000) 2.553 4.850 ( -0.482 15.454 0.000) 15.462 5.026 ( -0.536 -5.221 0.000) 5.248 5.053 ( -1.197 3.618 0.000) 3.811 5.056 ( -3.349 5.927 0.000) 6.808 5.165 ( -2.341 -0.506 0.000) 2.395 5.191 ( -4.735 11.989 0.000) 12.890 5.199 ( -1.885 6.500 0.000) 6.767 5.262 ( 1.128 -5.360 0.000) 5.477 5.339 ( -1.077 10.087 0.000) 10.144 5.400 ( 0.882 7.955 0.000) 8.004 5.515 ( 0.672 6.938 0.000) 6.970 5.895 ( 6.174 12.652 0.000) 14.078 5.974 ( 1.797 7.924 0.000) 8.125 6.182 ( 2.245 17.131 0.000) 17.278 6.216 ( -3.551 -1.191 0.000) 3.746 6.340 ( 1.572 12.028 0.000) 12.130 6.373 ( -0.288 14.848 0.000) 14.851 6.398 ( 0.194 2.112 0.000) 2.121 6.408 ( -4.041 -4.927 0.000) 6.373 6.815 ( 4.715 -1.664 0.000) 5.000 6.973 ( 2.745 0.879 0.000) 2.882 7.072 ( 6.829 -1.264 0.000) 6.945 7.085 ( -1.854 -1.566 0.000) 2.427 7.199 ( -0.783 1.660 0.000) 1.835 7.217 ( -3.989 4.746 0.000) 6.200 7.288 ( -7.249 -0.961 0.000) 7.313 7.366 ( -2.770 -5.218 0.000) 5.907 7.467 ( -0.318 -8.659 0.000) 8.665 7.494 ( 0.913 2.774 0.000) 2.920 7.537 ( 5.100 1.030 0.000) 5.203 7.543 ( 1.344 4.712 0.000) 4.900 7.593 ( 0.198 5.686 0.000) 5.689 7.608 ( -0.806 -1.571 0.000) 1.766 7.679 ( -0.671 0.684 0.000) 0.959 7.691 ( -1.573 -1.394 0.000) 2.102 7.731 ( 5.224 2.269 0.000) 5.695 7.834 ( 3.585 -5.376 0.000) 6.462 7.841 ( -2.262 3.345 0.000) 4.038 7.976 ( 2.459 -3.744 0.000) 4.479 8.094 ( 1.326 -1.487 0.000) 1.992 8.134 ( 1.372 -2.258 0.000) 2.642 8.153 ( -1.859 0.923 0.000) 2.075 8.182 ( 3.822 -0.516 0.000) 3.856 8.398 ( -3.379 0.650 0.000) 3.441 8.494 ( -9.327 -1.271 0.000) 9.413 8.640 ( -1.200 2.867 0.000) 3.108 8.714 ( -3.470 -4.094 0.000) 5.367 8.950 ( 6.583 0.309 0.000) 6.591 9.142 ( -2.943 -5.553 0.000) 6.285 9.184 ( 4.858 -4.829 0.000) 6.850 9.236 ( 5.569 -0.735 0.000) 5.617 9.400 ( -1.319 -6.110 0.000) 6.250 9.533 ( -6.014 -8.450 0.000) 10.372 9.681 ( 3.278 -15.954 0.000) 16.288 9.796 ( -1.406 -2.711 0.000) 3.054 9.928 ( -2.258 -11.033 0.000) 11.262 10.030 ( -7.561 -7.865 0.000) 10.911 10.121 ( 10.368 -5.613 0.000) 11.790 10.513 ( -4.618 -12.377 0.000) 13.210 ======================= Grid point 22 (15/63) ======================= q-point: (-0.50 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.619 ( -6.125 12.856 0.000) 14.240 2.619 ( 6.125 12.856 0.000) 14.240 2.781 ( -1.014 9.062 0.000) 9.118 2.781 ( 1.014 9.062 0.000) 9.118 2.816 ( -3.803 11.205 0.000) 11.833 2.816 ( 3.803 11.205 0.000) 11.833 2.844 ( -1.357 11.017 0.000) 11.100 2.844 ( 1.357 11.017 0.000) 11.100 3.214 ( -8.488 4.477 0.000) 9.596 3.214 ( 8.488 4.477 0.000) 9.596 3.366 ( -1.570 13.913 0.000) 14.002 3.366 ( 1.570 13.913 0.000) 14.002 3.483 ( -1.272 7.281 0.000) 7.392 3.483 ( 1.272 7.281 0.000) 7.392 3.725 ( -0.892 6.376 0.000) 6.438 3.725 ( 0.892 6.376 0.000) 6.438 3.829 ( -1.446 12.785 0.000) 12.867 3.829 ( 1.446 12.785 0.000) 12.867 3.912 ( -5.787 3.199 0.000) 6.613 3.912 ( 5.787 3.199 0.000) 6.613 4.465 ( -3.092 -1.398 0.000) 3.393 4.465 ( 3.092 -1.398 0.000) 3.393 4.686 ( -0.891 -3.010 0.000) 3.139 4.686 ( 0.891 -3.010 0.000) 3.139 4.767 ( -7.873 1.922 0.000) 8.104 4.767 ( 7.873 1.922 0.000) 8.104 5.000 ( -0.723 4.410 0.000) 4.469 5.000 ( 0.723 4.410 0.000) 4.469 5.093 ( -3.158 3.957 0.000) 5.063 5.093 ( 3.158 3.957 0.000) 5.063 5.141 ( -0.338 12.814 0.000) 12.819 5.141 ( 0.338 12.814 0.000) 12.819 5.302 ( -2.174 0.695 0.000) 2.282 5.302 ( 2.174 0.695 0.000) 2.282 5.474 ( -3.927 5.745 0.000) 6.959 5.474 ( 3.927 5.745 0.000) 6.959 6.001 ( -1.049 14.134 0.000) 14.173 6.001 ( 1.049 14.134 0.000) 14.173 6.183 ( -0.290 9.671 0.000) 9.675 6.183 ( 0.290 9.671 0.000) 9.675 6.331 ( -1.186 10.526 0.000) 10.593 6.331 ( 1.186 10.526 0.000) 10.593 6.403 ( -0.523 1.723 0.000) 1.801 6.403 ( 0.523 1.723 0.000) 1.801 6.961 ( -7.339 -0.761 0.000) 7.378 6.961 ( 7.339 -0.761 0.000) 7.378 7.074 ( -6.102 2.453 0.000) 6.577 7.074 ( 6.102 2.453 0.000) 6.577 7.208 ( -1.117 -2.039 0.000) 2.325 7.208 ( 1.117 -2.039 0.000) 2.325 7.249 ( -7.396 -9.940 0.000) 12.389 7.249 ( 7.396 -9.940 0.000) 12.389 7.483 ( -1.419 0.453 0.000) 1.489 7.483 ( 1.419 0.453 0.000) 1.489 7.577 ( -1.316 7.141 0.000) 7.261 7.577 ( 1.316 7.141 0.000) 7.261 7.627 ( -2.603 -0.233 0.000) 2.613 7.627 ( 2.603 -0.233 0.000) 2.613 7.636 ( -3.478 -1.225 0.000) 3.688 7.636 ( 3.479 -1.225 0.000) 3.688 7.849 ( -2.211 0.079 0.000) 2.213 7.849 ( 2.211 0.079 0.000) 2.213 7.913 ( -7.309 -3.976 0.000) 8.321 7.913 ( 7.309 -3.976 0.000) 8.321 8.109 ( -1.231 -0.648 0.000) 1.391 8.109 ( 1.231 -0.648 0.000) 1.391 8.248 ( -2.934 -2.697 0.000) 3.985 8.248 ( 2.934 -2.697 0.000) 3.985 8.324 ( -1.369 -0.005 0.000) 1.369 8.324 ( 1.369 -0.005 0.000) 1.369 8.648 ( -1.944 -1.087 0.000) 2.227 8.648 ( 1.944 -1.087 0.000) 2.227 9.061 ( -4.238 -3.342 0.000) 5.397 9.061 ( 4.238 -3.342 0.000) 5.397 9.290 ( -2.935 -0.252 0.000) 2.946 9.290 ( 2.935 -0.252 0.000) 2.946 9.415 ( -4.282 -6.561 0.000) 7.835 9.415 ( 4.282 -6.561 0.000) 7.835 9.766 ( -3.193 -10.263 0.000) 10.748 9.766 ( 3.194 -10.263 0.000) 10.748 9.894 ( -2.557 -9.424 0.000) 9.765 9.894 ( 2.557 -9.424 0.000) 9.765 10.353 ( -9.759 -7.732 0.000) 12.451 10.353 ( 9.759 -7.732 0.000) 12.451 ======================= Grid point 25 (16/63) ======================= q-point: ( 0.00 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.759 ( 0.000 3.988 0.000) 3.988 2.765 ( 0.000 7.189 0.000) 7.189 2.803 ( 0.000 6.235 0.000) 6.235 2.992 ( 0.000 4.902 0.000) 4.902 3.012 ( 0.000 9.170 0.000) 9.170 3.017 ( 0.000 7.557 0.000) 7.557 3.058 ( 0.000 3.339 0.000) 3.339 3.120 ( 0.000 3.606 0.000) 3.606 3.261 ( 0.000 11.125 0.000) 11.125 3.453 ( 0.000 9.995 0.000) 9.995 3.697 ( 0.000 7.983 0.000) 7.983 3.734 ( 0.000 4.729 0.000) 4.729 3.775 ( 0.000 10.606 0.000) 10.606 3.788 ( 0.000 11.086 0.000) 11.086 3.863 ( 0.000 1.391 0.000) 1.391 3.921 ( 0.000 7.433 0.000) 7.433 3.991 ( 0.000 1.304 0.000) 1.304 4.020 ( 0.000 3.744 0.000) 3.744 4.039 ( 0.000 15.641 0.000) 15.641 4.126 ( 0.000 0.870 0.000) 0.870 4.139 ( 0.000 6.976 0.000) 6.976 4.264 ( 0.000 4.693 0.000) 4.693 4.441 ( 0.000 -12.783 0.000) 12.783 4.532 ( 0.000 6.081 0.000) 6.081 4.703 ( 0.000 1.089 0.000) 1.089 4.835 ( 0.000 -12.386 0.000) 12.386 4.924 ( 0.000 -4.125 0.000) 4.125 5.078 ( 0.000 -4.443 0.000) 4.443 5.090 ( 0.000 -3.213 0.000) 3.213 5.098 ( 0.000 -11.008 0.000) 11.008 5.155 ( 0.000 -0.087 0.000) 0.087 5.219 ( 0.000 -3.000 0.000) 3.000 5.496 ( 0.000 -0.147 0.000) 0.147 5.531 ( 0.000 -4.004 0.000) 4.004 5.654 ( 0.000 10.113 0.000) 10.113 5.689 ( 0.000 31.911 0.000) 31.911 5.882 ( 0.000 -8.633 0.000) 8.633 5.890 ( 0.000 -17.096 0.000) 17.096 6.246 ( 0.000 13.815 0.000) 13.815 6.257 ( 0.000 -9.265 0.000) 9.265 6.298 ( 0.000 -1.443 0.000) 1.443 6.302 ( 0.000 2.553 0.000) 2.553 6.660 ( 0.000 11.605 0.000) 11.605 6.705 ( 0.000 9.881 0.000) 9.881 6.801 ( 0.000 3.520 0.000) 3.520 6.922 ( 0.000 -0.632 0.000) 0.632 7.147 ( 0.000 5.793 0.000) 5.793 7.181 ( 0.000 -2.218 0.000) 2.218 7.263 ( 0.000 1.737 0.000) 1.737 7.297 ( 0.000 3.825 0.000) 3.825 7.325 ( 0.000 -4.832 0.000) 4.832 7.352 ( 0.000 -4.864 0.000) 4.864 7.384 ( 0.000 5.025 0.000) 5.025 7.484 ( 0.000 1.112 0.000) 1.112 7.517 ( 0.000 4.415 0.000) 4.415 7.535 ( 0.000 1.003 0.000) 1.003 7.660 ( 0.000 1.601 0.000) 1.601 7.662 ( 0.000 2.080 0.000) 2.080 7.684 ( 0.000 0.629 0.000) 0.629 7.740 ( 0.000 1.926 0.000) 1.926 7.786 ( 0.000 11.746 0.000) 11.746 7.839 ( 0.000 -1.820 0.000) 1.820 7.846 ( 0.000 6.621 0.000) 6.621 8.033 ( 0.000 -0.381 0.000) 0.381 8.055 ( 0.000 7.485 0.000) 7.485 8.079 ( 0.000 -5.225 0.000) 5.225 8.125 ( 0.000 3.267 0.000) 3.267 8.274 ( 0.000 7.152 0.000) 7.152 8.398 ( 0.000 -3.308 0.000) 3.308 8.622 ( 0.000 2.482 0.000) 2.482 8.695 ( 0.000 -2.496 0.000) 2.496 8.791 ( 0.000 3.099 0.000) 3.099 8.926 ( 0.000 6.637 0.000) 6.637 9.009 ( 0.000 -7.452 0.000) 7.452 9.070 ( 0.000 -1.447 0.000) 1.447 9.131 ( 0.000 2.002 0.000) 2.002 9.300 ( 0.000 -17.273 0.000) 17.273 9.328 ( 0.000 -14.821 0.000) 14.821 9.359 ( 0.000 -0.606 0.000) 0.606 9.703 ( 0.000 -15.581 0.000) 15.581 9.811 ( 0.000 -2.789 0.000) 2.789 9.855 ( 0.000 -4.797 0.000) 4.797 9.947 ( 0.000 -9.418 0.000) 9.418 10.219 ( 0.000 -17.525 0.000) 17.525 ======================= Grid point 26 (17/63) ======================= q-point: ( 0.25 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.770 ( 0.921 6.173 0.000) 6.242 2.805 ( 3.622 4.363 0.000) 5.670 2.812 ( 0.425 5.439 0.000) 5.455 2.972 ( -1.789 4.057 0.000) 4.434 2.998 ( -2.429 6.881 0.000) 7.297 3.019 ( -0.398 6.625 0.000) 6.637 3.034 ( 0.345 7.526 0.000) 7.534 3.104 ( -1.424 4.416 0.000) 4.640 3.265 ( 1.010 11.565 0.000) 11.609 3.453 ( -1.694 8.117 0.000) 8.292 3.625 ( -8.077 7.058 0.000) 10.726 3.632 ( -3.680 6.997 0.000) 7.906 3.764 ( -1.337 5.627 0.000) 5.784 3.784 ( 1.120 8.343 0.000) 8.417 3.803 ( -1.204 16.260 0.000) 16.305 3.884 ( -6.100 5.129 0.000) 7.970 3.955 ( 2.740 8.481 0.000) 8.913 4.010 ( 1.223 2.799 0.000) 3.055 4.083 ( 1.633 13.974 0.000) 14.069 4.181 ( -1.356 13.299 0.000) 13.368 4.318 ( 4.745 -2.356 0.000) 5.298 4.346 ( 13.456 -4.315 0.000) 14.131 4.464 ( 2.774 -10.786 0.000) 11.137 4.498 ( -1.955 0.235 0.000) 1.969 4.673 ( -2.918 -0.850 0.000) 3.039 4.812 ( -3.052 -11.638 0.000) 12.032 4.962 ( 3.009 -3.579 0.000) 4.676 5.063 ( 0.241 -1.363 0.000) 1.384 5.078 ( -1.852 -8.065 0.000) 8.275 5.111 ( 0.834 -5.705 0.000) 5.766 5.133 ( -1.315 -0.955 0.000) 1.625 5.192 ( -2.364 -1.742 0.000) 2.937 5.449 ( -4.531 -3.504 0.000) 5.728 5.464 ( -2.973 0.536 0.000) 3.020 5.680 ( 0.970 5.837 0.000) 5.917 5.688 ( -0.456 22.381 0.000) 22.385 5.963 ( 8.047 -4.398 0.000) 9.170 5.974 ( 6.848 -10.017 0.000) 12.134 6.250 ( 0.619 13.155 0.000) 13.169 6.279 ( -1.063 3.248 0.000) 3.417 6.404 ( 10.287 -4.002 0.000) 11.038 6.442 ( 9.272 1.625 0.000) 9.413 6.630 ( -2.403 10.867 0.000) 11.129 6.664 ( -3.268 8.286 0.000) 8.907 6.841 ( 3.955 3.772 0.000) 5.465 6.951 ( 1.865 -0.080 0.000) 1.867 7.107 ( -5.836 -0.928 0.000) 5.909 7.107 ( -6.533 5.981 0.000) 8.857 7.192 ( -5.023 3.267 0.000) 5.992 7.204 ( -3.303 -6.365 0.000) 7.170 7.279 ( -2.613 -1.555 0.000) 3.040 7.294 ( -8.431 2.276 0.000) 8.733 7.382 ( 4.749 -0.767 0.000) 4.810 7.501 ( 1.766 1.312 0.000) 2.201 7.558 ( 3.189 2.315 0.000) 3.940 7.614 ( 2.529 4.091 0.000) 4.810 7.655 ( -0.346 -0.303 0.000) 0.460 7.661 ( -0.088 0.305 0.000) 0.318 7.703 ( -0.899 4.590 0.000) 4.677 7.710 ( 2.198 1.287 0.000) 2.547 7.826 ( 2.167 2.249 0.000) 3.123 7.829 ( -1.020 5.567 0.000) 5.660 7.936 ( -3.930 5.720 0.000) 6.940 7.944 ( 3.768 1.997 0.000) 4.265 8.052 ( -0.564 -2.434 0.000) 2.499 8.072 ( 1.554 -3.280 0.000) 3.630 8.208 ( -4.135 4.330 0.000) 5.987 8.218 ( 4.493 3.923 0.000) 5.965 8.368 ( -3.143 -2.061 0.000) 3.759 8.479 ( -9.290 2.477 0.000) 9.615 8.686 ( -1.527 0.373 0.000) 1.572 8.710 ( -3.937 2.897 0.000) 4.888 8.967 ( 1.956 0.838 0.000) 2.128 9.037 ( -0.543 -5.694 0.000) 5.719 9.150 ( 6.119 0.938 0.000) 6.191 9.206 ( 4.797 -1.414 0.000) 5.001 9.303 ( -1.187 -12.521 0.000) 12.577 9.324 ( 3.206 -8.719 0.000) 9.290 9.369 ( 1.045 -6.578 0.000) 6.660 9.658 ( -4.252 -14.177 0.000) 14.801 9.758 ( -1.815 -2.274 0.000) 2.910 9.866 ( -5.698 -8.136 0.000) 9.933 9.989 ( 8.223 -7.790 0.000) 11.327 10.223 ( -0.866 -15.387 0.000) 15.411 ======================= Grid point 27 (18/63) ======================= q-point: (-0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.799 ( -1.532 5.542 0.000) 5.750 2.799 ( 1.532 5.542 0.000) 5.750 2.903 ( -4.660 3.332 0.000) 5.728 2.903 ( 4.660 3.332 0.000) 5.728 2.985 ( -1.881 7.048 0.000) 7.295 2.985 ( 1.881 7.048 0.000) 7.295 3.065 ( -1.917 6.582 0.000) 6.856 3.065 ( 1.917 6.582 0.000) 6.856 3.338 ( -5.858 8.742 0.000) 10.523 3.338 ( 5.858 8.742 0.000) 10.523 3.577 ( -1.303 8.861 0.000) 8.957 3.577 ( 1.303 8.861 0.000) 8.957 3.741 ( -1.252 13.189 0.000) 13.248 3.741 ( 1.252 13.189 0.000) 13.248 3.830 ( -1.665 5.039 0.000) 5.307 3.830 ( 1.665 5.039 0.000) 5.307 4.013 ( -1.618 7.350 0.000) 7.526 4.013 ( 1.618 7.350 0.000) 7.526 4.122 ( -2.541 14.290 0.000) 14.514 4.122 ( 2.541 14.290 0.000) 14.514 4.406 ( -3.202 -5.020 0.000) 5.954 4.406 ( 3.202 -5.020 0.000) 5.954 4.556 ( -3.914 -5.458 0.000) 6.716 4.556 ( 3.914 -5.458 0.000) 6.716 4.674 ( -8.868 -8.948 0.000) 12.598 4.674 ( 8.868 -8.948 0.000) 12.598 5.027 ( -2.710 -3.195 0.000) 4.190 5.027 ( 2.710 -3.195 0.000) 4.190 5.101 ( -2.254 -0.806 0.000) 2.394 5.101 ( 2.254 -0.806 0.000) 2.394 5.134 ( -1.975 -4.965 0.000) 5.343 5.134 ( 1.975 -4.965 0.000) 5.343 5.406 ( -0.989 -0.441 0.000) 1.082 5.406 ( 0.989 -0.441 0.000) 1.082 5.688 ( -0.164 9.997 0.000) 9.998 5.688 ( 0.164 9.997 0.000) 9.998 6.084 ( -0.493 -5.621 0.000) 5.642 6.084 ( 0.493 -5.621 0.000) 5.642 6.271 ( -0.330 10.142 0.000) 10.148 6.271 ( 0.330 10.142 0.000) 10.148 6.538 ( -0.439 7.866 0.000) 7.878 6.538 ( 0.439 7.866 0.000) 7.878 6.618 ( -0.546 8.310 0.000) 8.328 6.618 ( 0.546 8.310 0.000) 8.328 6.944 ( -1.470 -9.379 0.000) 9.494 6.944 ( 1.470 -9.379 0.000) 9.494 7.006 ( -4.015 5.036 0.000) 6.440 7.006 ( 4.015 5.036 0.000) 6.440 7.135 ( -3.856 3.537 0.000) 5.232 7.135 ( 3.856 3.537 0.000) 5.232 7.221 ( -2.141 -2.406 0.000) 3.221 7.221 ( 2.141 -2.406 0.000) 3.221 7.483 ( -3.503 0.508 0.000) 3.539 7.483 ( 3.503 0.508 0.000) 3.539 7.622 ( -1.819 0.412 0.000) 1.865 7.622 ( 1.819 0.412 0.000) 1.865 7.655 ( -0.205 2.903 0.000) 2.910 7.655 ( 0.205 2.903 0.000) 2.910 7.711 ( -1.834 3.520 0.000) 3.969 7.711 ( 1.834 3.520 0.000) 3.969 7.868 ( -0.808 0.759 0.000) 1.109 7.868 ( 0.808 0.759 0.000) 1.109 7.892 ( -2.563 2.276 0.000) 3.428 7.892 ( 2.563 2.276 0.000) 3.428 8.073 ( -2.751 -3.138 0.000) 4.173 8.073 ( 2.751 -3.138 0.000) 4.173 8.274 ( -9.034 3.365 0.000) 9.640 8.274 ( 9.034 3.365 0.000) 9.640 8.293 ( -2.967 1.283 0.000) 3.232 8.293 ( 2.967 1.283 0.000) 3.232 8.666 ( -0.322 2.177 0.000) 2.201 8.666 ( 0.322 2.177 0.000) 2.201 9.006 ( -1.752 -2.731 0.000) 3.244 9.006 ( 1.752 -2.731 0.000) 3.244 9.239 ( -0.947 -6.358 0.000) 6.428 9.239 ( 0.947 -6.358 0.000) 6.428 9.319 ( -2.586 -1.396 0.000) 2.939 9.319 ( 2.586 -1.396 0.000) 2.939 9.511 ( -8.731 -12.207 0.000) 15.008 9.511 ( 8.731 -12.207 0.000) 15.008 9.766 ( -2.714 -4.581 0.000) 5.324 9.766 ( 2.714 -4.581 0.000) 5.324 10.150 ( -5.828 -11.674 0.000) 13.048 10.150 ( 5.828 -11.674 0.000) 13.048 ======================= Grid point 30 (19/63) ======================= q-point: ( 0.00 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.819 ( 0.000 1.897 0.000) 1.897 2.834 ( 0.000 0.682 0.000) 0.682 2.923 ( 0.000 5.372 0.000) 5.372 3.010 ( 0.000 -2.400 0.000) 2.400 3.117 ( 0.000 2.037 0.000) 2.037 3.122 ( 0.000 1.931 0.000) 1.931 3.131 ( 0.000 3.278 0.000) 3.278 3.159 ( 0.000 0.307 0.000) 0.307 3.497 ( 0.000 12.536 0.000) 12.536 3.634 ( 0.000 7.480 0.000) 7.480 3.749 ( 0.000 -3.354 0.000) 3.354 3.755 ( 0.000 -11.109 0.000) 11.109 3.889 ( 0.000 2.738 0.000) 2.738 3.909 ( 0.000 11.425 0.000) 11.425 3.930 ( 0.000 1.214 0.000) 1.214 4.018 ( 0.000 2.573 0.000) 2.573 4.048 ( 0.000 2.332 0.000) 2.332 4.107 ( 0.000 -5.030 0.000) 5.030 4.173 ( 0.000 1.436 0.000) 1.436 4.186 ( 0.000 11.979 0.000) 11.979 4.228 ( 0.000 -2.363 0.000) 2.363 4.424 ( 0.000 16.319 0.000) 16.319 4.512 ( 0.000 -0.493 0.000) 0.493 4.559 ( 0.000 1.085 0.000) 1.085 4.737 ( 0.000 10.757 0.000) 10.757 4.768 ( 0.000 2.008 0.000) 2.008 4.780 ( 0.000 -14.986 0.000) 14.986 4.807 ( 0.000 -8.330 0.000) 8.330 5.022 ( 0.000 -1.320 0.000) 1.320 5.033 ( 0.000 -2.133 0.000) 2.133 5.131 ( 0.000 0.673 0.000) 0.673 5.225 ( 0.000 1.749 0.000) 1.749 5.382 ( 0.000 -8.194 0.000) 8.194 5.412 ( 0.000 -19.275 0.000) 19.275 5.495 ( 0.000 1.597 0.000) 1.597 5.618 ( 0.000 -11.103 0.000) 11.103 5.897 ( 0.000 8.286 0.000) 8.286 6.066 ( 0.000 -8.661 0.000) 8.661 6.209 ( 0.000 11.680 0.000) 11.680 6.299 ( 0.000 -1.806 0.000) 1.806 6.398 ( 0.000 13.870 0.000) 13.870 6.547 ( 0.000 13.280 0.000) 13.280 6.683 ( 0.000 -8.355 0.000) 8.355 6.745 ( 0.000 -5.112 0.000) 5.112 6.908 ( 0.000 6.465 0.000) 6.465 6.944 ( 0.000 2.927 0.000) 2.927 7.043 ( 0.000 -6.556 0.000) 6.556 7.060 ( 0.000 -8.317 0.000) 8.317 7.279 ( 0.000 -0.160 0.000) 0.160 7.282 ( 0.000 0.122 0.000) 0.122 7.425 ( 0.000 5.065 0.000) 5.065 7.456 ( 0.000 1.636 0.000) 1.636 7.499 ( 0.000 9.711 0.000) 9.711 7.517 ( 0.000 1.809 0.000) 1.809 7.546 ( 0.000 -0.631 0.000) 0.631 7.600 ( 0.000 3.711 0.000) 3.711 7.640 ( 0.000 -3.817 0.000) 3.817 7.666 ( 0.000 -2.329 0.000) 2.329 7.740 ( 0.000 4.433 0.000) 4.433 7.804 ( 0.000 -0.456 0.000) 0.456 7.813 ( 0.000 3.897 0.000) 3.897 7.950 ( 0.000 -7.192 0.000) 7.192 7.953 ( 0.000 3.764 0.000) 3.764 8.005 ( 0.000 -1.685 0.000) 1.685 8.062 ( 0.000 13.451 0.000) 13.451 8.194 ( 0.000 5.347 0.000) 5.347 8.232 ( 0.000 3.022 0.000) 3.022 8.289 ( 0.000 -7.999 0.000) 7.999 8.493 ( 0.000 14.270 0.000) 14.270 8.703 ( 0.000 5.121 0.000) 5.121 8.754 ( 0.000 -7.151 0.000) 7.151 8.769 ( 0.000 8.702 0.000) 8.702 8.890 ( 0.000 -2.896 0.000) 2.896 8.958 ( 0.000 -8.246 0.000) 8.246 8.967 ( 0.000 -12.570 0.000) 12.570 9.013 ( 0.000 -5.610 0.000) 5.610 9.157 ( 0.000 5.505 0.000) 5.505 9.263 ( 0.000 8.541 0.000) 8.541 9.368 ( 0.000 -0.379 0.000) 0.379 9.381 ( 0.000 -14.594 0.000) 14.594 9.751 ( 0.000 -2.198 0.000) 2.198 9.758 ( 0.000 -3.278 0.000) 3.278 9.784 ( 0.000 -3.972 0.000) 3.972 9.888 ( 0.000 -13.035 0.000) 13.035 ======================= Grid point 31 (20/63) ======================= q-point: ( 0.25 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.841 ( 1.769 1.973 0.000) 2.649 2.858 ( 2.179 0.580 0.000) 2.255 2.915 ( -0.886 4.538 0.000) 4.623 2.988 ( -2.079 -2.051 0.000) 2.920 3.096 ( -1.149 3.094 0.000) 3.300 3.119 ( -1.070 3.061 0.000) 3.243 3.119 ( -0.113 1.055 0.000) 1.061 3.148 ( -0.925 0.216 0.000) 0.950 3.511 ( 0.987 12.203 0.000) 12.243 3.599 ( -3.162 6.008 0.000) 6.789 3.685 ( -2.786 -1.856 0.000) 3.347 3.720 ( -2.709 -4.929 0.000) 5.624 3.893 ( 1.987 9.473 0.000) 9.679 3.909 ( -0.768 6.308 0.000) 6.354 4.001 ( 2.656 7.222 0.000) 7.695 4.051 ( 2.811 0.605 0.000) 2.875 4.066 ( 1.436 0.041 0.000) 1.436 4.162 ( -1.086 9.863 0.000) 9.922 4.175 ( 9.365 -5.943 0.000) 11.091 4.181 ( -1.578 -0.147 0.000) 1.585 4.287 ( 3.948 -2.107 0.000) 4.475 4.411 ( -1.133 11.114 0.000) 11.172 4.522 ( -2.670 -14.334 0.000) 14.580 4.537 ( -11.906 1.084 0.000) 11.956 4.562 ( 2.422 14.675 0.000) 14.874 4.710 ( -4.695 4.224 0.000) 6.315 4.834 ( 1.970 -9.515 0.000) 9.716 4.843 ( 1.706 -10.513 0.000) 10.651 5.028 ( 0.816 -1.224 0.000) 1.471 5.041 ( 0.930 -1.671 0.000) 1.912 5.114 ( -1.622 0.113 0.000) 1.626 5.184 ( -4.435 -3.039 0.000) 5.377 5.340 ( 1.715 -0.948 0.000) 1.960 5.480 ( -1.818 2.698 0.000) 3.253 5.500 ( 3.965 -13.755 0.000) 14.315 5.621 ( -0.426 -11.148 0.000) 11.156 6.030 ( 10.026 8.562 0.000) 13.185 6.210 ( 0.955 11.604 0.000) 11.643 6.211 ( 10.174 -9.122 0.000) 13.664 6.317 ( 1.573 -1.322 0.000) 2.055 6.511 ( 8.393 9.068 0.000) 12.356 6.557 ( 1.682 11.738 0.000) 11.858 6.703 ( 1.195 -4.700 0.000) 4.850 6.712 ( -2.363 -2.712 0.000) 3.597 6.912 ( 0.471 4.839 0.000) 4.862 6.967 ( 1.445 1.181 0.000) 1.866 7.027 ( -1.452 -4.533 0.000) 4.759 7.046 ( -1.596 -7.651 0.000) 7.816 7.258 ( -2.185 1.523 0.000) 2.664 7.264 ( -8.197 6.125 0.000) 10.233 7.277 ( -2.436 -0.031 0.000) 2.436 7.324 ( -8.420 -0.092 0.000) 8.420 7.482 ( 0.577 8.534 0.000) 8.554 7.553 ( 1.000 3.046 0.000) 3.206 7.612 ( 1.967 -2.408 0.000) 3.109 7.616 ( -0.452 -2.194 0.000) 2.240 7.628 ( 2.189 1.800 0.000) 2.833 7.699 ( 1.739 -2.549 0.000) 3.086 7.742 ( -0.142 5.201 0.000) 5.203 7.783 ( -2.063 2.230 0.000) 3.038 7.851 ( 3.134 2.094 0.000) 3.769 7.925 ( -2.102 3.683 0.000) 4.241 7.948 ( -0.825 -4.782 0.000) 4.853 7.980 ( -1.706 -1.791 0.000) 2.473 8.080 ( -0.065 5.577 0.000) 5.577 8.096 ( -5.230 6.687 0.000) 8.489 8.215 ( -4.988 -5.795 0.000) 7.646 8.224 ( -2.589 -4.250 0.000) 4.976 8.490 ( 0.936 15.510 0.000) 15.538 8.659 ( -3.186 12.729 0.000) 13.122 8.745 ( -1.605 5.334 0.000) 5.571 8.746 ( -0.694 -1.614 0.000) 1.757 8.900 ( 1.205 -6.297 0.000) 6.411 8.929 ( -0.807 -4.639 0.000) 4.708 8.977 ( 0.902 -13.268 0.000) 13.299 9.042 ( -0.162 -12.763 0.000) 12.764 9.218 ( 5.046 5.838 0.000) 7.716 9.288 ( 1.858 5.257 0.000) 5.576 9.376 ( 0.185 -0.981 0.000) 0.998 9.387 ( -0.011 -10.981 0.000) 10.981 9.733 ( -0.240 1.102 0.000) 1.128 9.755 ( -1.396 0.329 0.000) 1.434 9.825 ( 4.148 -7.252 0.000) 8.355 9.917 ( 1.195 -13.276 0.000) 13.330 ======================= Grid point 32 (21/63) ======================= q-point: (-0.50 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.883 ( -1.904 3.015 0.000) 3.566 2.883 ( 1.904 3.015 0.000) 3.566 2.924 ( -3.484 -0.815 0.000) 3.578 2.924 ( 3.484 -0.815 0.000) 3.578 3.093 ( -0.913 3.443 0.000) 3.562 3.093 ( 0.913 3.443 0.000) 3.562 3.127 ( -0.803 0.274 0.000) 0.849 3.127 ( 0.803 0.274 0.000) 0.849 3.536 ( -1.805 9.303 0.000) 9.477 3.536 ( 1.805 9.303 0.000) 9.477 3.673 ( -1.168 -2.475 0.000) 2.736 3.673 ( 1.168 -2.475 0.000) 2.736 3.902 ( -0.636 10.083 0.000) 10.103 3.902 ( 0.636 10.083 0.000) 10.103 4.075 ( -3.256 9.655 0.000) 10.189 4.075 ( 3.256 9.655 0.000) 10.189 4.122 ( -3.431 -0.321 0.000) 3.446 4.122 ( 3.431 -0.321 0.000) 3.446 4.240 ( -7.971 1.163 0.000) 8.055 4.240 ( 7.971 1.163 0.000) 8.055 4.363 ( -2.798 -0.383 0.000) 2.824 4.363 ( 2.798 -0.383 0.000) 2.824 4.419 ( -5.338 -10.608 0.000) 11.875 4.419 ( 5.338 -10.608 0.000) 11.875 4.619 ( -3.064 9.627 0.000) 10.103 4.619 ( 3.064 9.627 0.000) 10.103 4.861 ( -0.108 -11.151 0.000) 11.152 4.861 ( 0.108 -11.151 0.000) 11.152 5.067 ( -2.421 -0.747 0.000) 2.533 5.067 ( 2.421 -0.747 0.000) 2.533 5.086 ( -3.606 -2.026 0.000) 4.136 5.086 ( 3.606 -2.026 0.000) 4.136 5.413 ( -3.931 3.667 0.000) 5.376 5.413 ( 3.931 3.667 0.000) 5.376 5.580 ( -3.184 -11.632 0.000) 12.060 5.580 ( 3.184 -11.632 0.000) 12.060 6.203 ( -3.716 9.440 0.000) 10.145 6.203 ( 3.716 9.440 0.000) 10.145 6.344 ( -0.822 -3.473 0.000) 3.569 6.344 ( 0.822 -3.473 0.000) 3.569 6.628 ( -0.690 4.503 0.000) 4.555 6.628 ( 0.690 4.503 0.000) 4.555 6.695 ( -2.153 -0.276 0.000) 2.171 6.695 ( 2.153 -0.276 0.000) 2.171 6.927 ( -3.167 4.424 0.000) 5.441 6.927 ( 3.167 4.424 0.000) 5.441 7.026 ( -0.231 -4.051 0.000) 4.057 7.026 ( 0.231 -4.051 0.000) 4.057 7.196 ( -1.619 1.816 0.000) 2.433 7.196 ( 1.619 1.816 0.000) 2.433 7.207 ( -0.086 1.284 0.000) 1.286 7.207 ( 0.086 1.284 0.000) 1.286 7.539 ( -2.578 4.697 0.000) 5.358 7.539 ( 2.578 4.697 0.000) 5.358 7.621 ( -0.549 -1.872 0.000) 1.951 7.621 ( 0.549 -1.872 0.000) 1.951 7.704 ( -4.045 1.726 0.000) 4.398 7.704 ( 4.045 1.726 0.000) 4.398 7.733 ( -1.530 -0.661 0.000) 1.667 7.733 ( 1.530 -0.661 0.000) 1.667 7.897 ( -0.131 2.559 0.000) 2.562 7.897 ( 0.131 2.559 0.000) 2.562 7.943 ( -1.964 0.017 0.000) 1.964 7.943 ( 1.964 0.017 0.000) 1.964 8.039 ( -1.116 2.640 0.000) 2.866 8.039 ( 1.116 2.640 0.000) 2.866 8.169 ( -1.129 -7.452 0.000) 7.537 8.169 ( 1.129 -7.452 0.000) 7.537 8.564 ( -5.036 17.015 0.000) 17.745 8.564 ( 5.036 17.015 0.000) 17.745 8.732 ( -0.368 3.273 0.000) 3.293 8.732 ( 0.368 3.273 0.000) 3.293 8.920 ( -0.406 -5.008 0.000) 5.024 8.920 ( 0.406 -5.008 0.000) 5.024 9.013 ( -2.073 -14.965 0.000) 15.107 9.013 ( 2.073 -14.965 0.000) 15.107 9.304 ( -1.686 1.792 0.000) 2.460 9.304 ( 1.686 1.792 0.000) 2.460 9.375 ( -0.519 -3.514 0.000) 3.552 9.375 ( 0.519 -3.514 0.000) 3.552 9.737 ( -0.464 3.490 0.000) 3.521 9.737 ( 0.464 3.490 0.000) 3.521 9.904 ( -2.494 -11.386 0.000) 11.656 9.904 ( 2.494 -11.386 0.000) 11.656 ======================= Grid point 65 (22/63) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.586 ( 0.000 0.000 31.354) 31.354 0.682 ( 0.000 0.000 36.207) 36.207 1.117 ( 0.000 0.000 58.819) 58.819 1.655 ( 0.000 0.000 -23.247) 23.247 1.877 ( 0.000 0.000 -26.736) 26.736 2.186 ( 0.000 0.000 10.363) 10.363 2.407 ( 0.000 0.000 4.098) 4.098 2.462 ( 0.000 0.000 7.146) 7.146 2.503 ( 0.000 0.000 1.406) 1.406 2.723 ( 0.000 0.000 9.473) 9.473 2.732 ( 0.000 0.000 -0.607) 0.607 2.733 ( 0.000 0.000 -0.506) 0.506 2.873 ( 0.000 0.000 -7.593) 7.593 2.891 ( 0.000 0.000 5.534) 5.534 3.116 ( 0.000 0.000 -20.641) 20.641 3.121 ( 0.000 0.000 0.619) 0.619 3.150 ( 0.000 0.000 -2.981) 2.981 3.285 ( 0.000 0.000 -2.976) 2.976 3.333 ( 0.000 0.000 5.396) 5.396 3.440 ( 0.000 0.000 9.462) 9.462 3.507 ( 0.000 0.000 -2.021) 2.021 3.621 ( 0.000 0.000 -5.413) 5.413 3.629 ( 0.000 0.000 3.388) 3.388 3.789 ( 0.000 0.000 -2.918) 2.918 4.022 ( 0.000 0.000 -1.808) 1.808 4.257 ( 0.000 0.000 -12.605) 12.605 4.268 ( 0.000 0.000 -11.462) 11.462 4.532 ( 0.000 0.000 -14.300) 14.300 4.636 ( 0.000 0.000 1.251) 1.251 4.703 ( 0.000 0.000 2.069) 2.069 4.895 ( 0.000 0.000 -7.766) 7.766 5.174 ( 0.000 0.000 -6.984) 6.984 5.325 ( 0.000 0.000 6.733) 6.733 5.368 ( 0.000 0.000 3.856) 3.856 5.498 ( 0.000 0.000 2.646) 2.646 5.521 ( 0.000 0.000 2.850) 2.850 5.725 ( 0.000 0.000 12.976) 12.976 5.728 ( 0.000 0.000 9.072) 9.072 6.016 ( 0.000 0.000 11.240) 11.240 6.328 ( 0.000 0.000 0.194) 0.194 6.372 ( 0.000 0.000 0.664) 0.664 6.407 ( 0.000 0.000 -0.860) 0.860 6.452 ( 0.000 0.000 -1.918) 1.918 6.471 ( 0.000 0.000 0.782) 0.782 6.505 ( 0.000 0.000 -0.688) 0.688 6.651 ( 0.000 0.000 1.940) 1.940 6.694 ( 0.000 0.000 -5.513) 5.513 6.700 ( 0.000 0.000 0.244) 0.244 6.849 ( 0.000 0.000 -1.783) 1.783 6.850 ( 0.000 0.000 1.802) 1.802 6.851 ( 0.000 0.000 -1.690) 1.690 6.945 ( 0.000 0.000 1.947) 1.947 6.964 ( 0.000 0.000 -3.967) 3.967 6.985 ( 0.000 0.000 0.257) 0.257 7.102 ( 0.000 0.000 -0.342) 0.342 7.147 ( 0.000 0.000 -2.366) 2.366 7.196 ( 0.000 0.000 1.017) 1.017 7.227 ( 0.000 0.000 -0.231) 0.231 7.234 ( 0.000 0.000 1.387) 1.387 7.262 ( 0.000 0.000 -0.101) 0.101 7.370 ( 0.000 0.000 -3.392) 3.392 7.431 ( 0.000 0.000 -3.835) 3.835 7.481 ( 0.000 0.000 3.789) 3.789 7.711 ( 0.000 0.000 -6.996) 6.996 7.802 ( 0.000 0.000 2.938) 2.938 7.885 ( 0.000 0.000 -0.466) 0.466 8.090 ( 0.000 0.000 2.918) 2.918 8.218 ( 0.000 0.000 -1.683) 1.683 8.590 ( 0.000 0.000 6.008) 6.008 8.665 ( 0.000 0.000 -1.082) 1.082 8.749 ( 0.000 0.000 3.012) 3.012 8.994 ( 0.000 0.000 -6.433) 6.433 9.332 ( 0.000 0.000 1.165) 1.165 9.493 ( 0.000 0.000 0.488) 0.488 9.631 ( 0.000 0.000 -6.642) 6.642 9.875 ( 0.000 0.000 -0.578) 0.578 10.033 ( 0.000 0.000 12.807) 12.807 10.149 ( 0.000 0.000 6.070) 6.070 10.274 ( 0.000 0.000 9.651) 9.651 10.429 ( 0.000 0.000 -5.806) 5.806 10.579 ( 0.000 0.000 -4.974) 4.974 10.706 ( 0.000 0.000 -16.218) 16.218 11.263 ( 0.000 0.000 13.766) 13.766 11.665 ( 0.000 0.000 -6.549) 6.549 ======================= Grid point 66 (23/63) ======================= q-point: ( 0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.933 ( 23.106 0.000 20.487) 30.881 0.993 ( 23.660 0.000 23.900) 33.630 1.587 ( 30.242 0.000 23.206) 38.119 1.728 ( 13.380 0.000 0.361) 13.385 1.945 ( 1.794 0.000 -17.157) 17.250 1.985 ( -16.811 0.000 5.199) 17.597 2.163 ( -15.804 0.000 0.558) 15.814 2.242 ( -9.207 0.000 -4.429) 10.217 2.538 ( -11.169 0.000 -7.236) 13.308 2.539 ( -0.575 0.000 16.172) 16.182 2.758 ( -3.969 0.000 0.420) 3.991 2.855 ( 1.521 0.000 6.333) 6.513 2.923 ( 2.531 0.000 -3.092) 3.996 3.005 ( 1.303 0.000 5.818) 5.962 3.011 ( 11.114 0.000 -0.252) 11.116 3.078 ( -4.135 0.000 7.051) 8.174 3.284 ( 1.247 0.000 -3.412) 3.633 3.300 ( 4.872 0.000 -13.074) 13.952 3.439 ( 5.063 0.000 0.218) 5.068 3.441 ( -1.914 0.000 6.970) 7.228 3.519 ( 2.537 0.000 -0.006) 2.537 3.604 ( -2.103 0.000 2.163) 3.016 3.641 ( -9.025 0.000 -3.021) 9.517 3.750 ( -3.491 0.000 -2.808) 4.480 3.847 ( -10.179 0.000 -10.332) 14.504 4.157 ( 4.954 0.000 -10.695) 11.787 4.188 ( -5.329 0.000 -10.743) 11.992 4.384 ( -8.437 0.000 -23.211) 24.697 4.729 ( 3.603 0.000 -2.376) 4.316 4.886 ( 0.645 0.000 -5.447) 5.485 4.902 ( 7.476 0.000 -0.112) 7.477 5.147 ( -6.107 0.000 0.755) 6.153 5.219 ( -6.538 0.000 -7.457) 9.917 5.258 ( -2.618 0.000 0.097) 2.620 5.409 ( -5.220 0.000 1.352) 5.392 5.529 ( -7.301 0.000 0.530) 7.320 5.715 ( 0.740 0.000 16.087) 16.104 5.796 ( 1.438 0.000 15.503) 15.570 5.900 ( 3.181 0.000 16.392) 16.698 6.357 ( -9.794 0.000 3.056) 10.260 6.385 ( 1.079 0.000 0.586) 1.228 6.411 ( 0.281 0.000 -0.475) 0.552 6.471 ( 0.025 0.000 0.387) 0.388 6.495 ( -0.793 0.000 -0.585) 0.985 6.514 ( 9.189 0.000 -3.127) 9.706 6.617 ( 0.073 0.000 0.463) 0.468 6.659 ( 0.755 0.000 1.819) 1.969 6.696 ( -0.440 0.000 0.657) 0.791 6.832 ( -0.577 0.000 -1.513) 1.619 6.835 ( 0.639 0.000 -2.316) 2.402 6.853 ( -0.646 0.000 -2.505) 2.587 6.946 ( -1.087 0.000 -6.014) 6.112 6.946 ( 0.416 0.000 2.134) 2.175 6.980 ( -0.509 0.000 0.512) 0.722 7.115 ( 1.000 0.000 -0.859) 1.318 7.144 ( -0.256 0.000 -2.052) 2.068 7.198 ( 0.208 0.000 1.083) 1.103 7.224 ( -0.576 0.000 0.125) 0.590 7.237 ( 0.495 0.000 0.918) 1.043 7.259 ( -0.307 0.000 -0.051) 0.311 7.414 ( 0.366 0.000 -1.190) 1.245 7.494 ( 4.139 0.000 -3.109) 5.177 7.591 ( 1.249 0.000 -2.823) 3.087 7.714 ( 0.184 0.000 -5.030) 5.033 7.881 ( 9.266 0.000 7.761) 12.087 8.116 ( 9.453 0.000 5.829) 11.106 8.185 ( 13.247 0.000 -4.410) 13.962 8.289 ( 5.672 0.000 -1.086) 5.775 8.505 ( -3.171 0.000 13.678) 14.041 8.685 ( 1.777 0.000 -1.642) 2.420 8.896 ( 11.578 0.000 1.129) 11.633 8.968 ( -2.250 0.000 -2.421) 3.305 9.255 ( -2.274 0.000 -0.600) 2.352 9.362 ( -10.637 0.000 -6.305) 12.365 9.536 ( -7.398 0.000 -5.538) 9.242 9.636 ( -16.722 0.000 -4.507) 17.319 10.019 ( 0.017 0.000 10.164) 10.164 10.135 ( -4.170 0.000 11.558) 12.287 10.276 ( 3.637 0.000 2.284) 4.295 10.516 ( -5.990 0.000 -5.563) 8.175 10.649 ( 11.595 0.000 -3.763) 12.190 10.800 ( 7.741 0.000 -8.617) 11.583 11.203 ( -5.582 0.000 9.429) 10.957 11.294 ( -16.660 0.000 9.513) 19.185 ======================= Grid point 67 (24/63) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.456 ( -23.848 0.000 15.208) 28.285 1.456 ( 23.848 0.000 15.208) 28.285 1.553 ( -26.109 0.000 13.195) 29.254 1.553 ( 26.109 0.000 13.195) 29.254 1.954 ( -14.354 0.000 -12.380) 18.955 1.954 ( 14.354 0.000 -12.380) 18.955 2.260 ( -12.841 0.000 -18.075) 22.172 2.260 ( 12.841 0.000 -18.075) 22.172 2.538 ( -21.058 0.000 14.622) 25.636 2.538 ( 21.058 0.000 14.622) 25.636 2.655 ( -21.242 0.000 16.437) 26.859 2.655 ( 21.242 0.000 16.437) 26.859 2.941 ( -5.661 0.000 9.707) 11.238 2.941 ( 5.661 0.000 9.707) 11.238 3.077 ( -5.772 0.000 2.256) 6.198 3.077 ( 5.772 0.000 2.256) 6.198 3.227 ( -6.579 0.000 -2.156) 6.924 3.227 ( 6.579 0.000 -2.156) 6.924 3.511 ( -5.190 0.000 -3.442) 6.228 3.511 ( 5.190 0.000 -3.442) 6.228 3.526 ( -3.609 0.000 2.198) 4.225 3.526 ( 3.609 0.000 2.198) 4.225 3.644 ( -5.885 0.000 -2.603) 6.435 3.644 ( 5.885 0.000 -2.603) 6.435 4.024 ( -12.022 0.000 -25.058) 27.793 4.024 ( 12.022 0.000 -25.058) 27.793 4.198 ( -3.170 0.000 -17.312) 17.600 4.198 ( 3.170 0.000 -17.312) 17.600 4.862 ( -6.568 0.000 -0.374) 6.578 4.862 ( 6.568 0.000 -0.374) 6.578 5.004 ( -9.647 0.000 -2.545) 9.978 5.004 ( 9.647 0.000 -2.545) 9.978 5.171 ( -5.230 0.000 3.789) 6.458 5.171 ( 5.230 0.000 3.789) 6.458 5.390 ( -3.161 0.000 -5.140) 6.034 5.390 ( 3.161 0.000 -5.140) 6.034 5.750 ( -2.225 0.000 20.439) 20.560 5.750 ( 2.225 0.000 20.439) 20.560 6.122 ( -11.440 0.000 9.044) 14.584 6.122 ( 11.440 0.000 9.044) 14.584 6.408 ( -0.731 0.000 0.283) 0.784 6.408 ( 0.731 0.000 0.283) 0.784 6.477 ( -0.665 0.000 -0.321) 0.739 6.477 ( 0.665 0.000 -0.321) 0.739 6.618 ( -2.057 0.000 0.790) 2.204 6.618 ( 2.057 0.000 0.790) 2.204 6.680 ( -1.003 0.000 1.409) 1.730 6.680 ( 1.003 0.000 1.409) 1.730 6.834 ( -0.735 0.000 -2.082) 2.208 6.834 ( 0.735 0.000 -2.082) 2.208 6.899 ( -3.697 0.000 -9.280) 9.989 6.899 ( 3.697 0.000 -9.280) 9.989 6.963 ( -0.964 0.000 1.302) 1.620 6.963 ( 0.964 0.000 1.302) 1.620 7.135 ( -0.650 0.000 -1.586) 1.715 7.135 ( 0.650 0.000 -1.586) 1.715 7.208 ( -0.730 0.000 0.912) 1.168 7.208 ( 0.730 0.000 0.912) 1.168 7.249 ( -0.571 0.000 0.175) 0.597 7.249 ( 0.571 0.000 0.175) 0.597 7.456 ( -3.970 0.000 0.265) 3.979 7.456 ( 3.970 0.000 0.265) 3.979 7.664 ( -4.095 0.000 -6.748) 7.893 7.664 ( 4.095 0.000 -6.748) 7.893 8.114 ( -7.474 0.000 13.908) 15.789 8.114 ( 7.474 0.000 13.908) 15.789 8.325 ( -2.237 0.000 5.601) 6.032 8.325 ( 2.237 0.000 5.601) 6.032 8.704 ( -7.157 0.000 -6.110) 9.410 8.704 ( 7.157 0.000 -6.110) 9.410 8.978 ( -14.434 0.000 -3.376) 14.823 8.978 ( 14.434 0.000 -3.376) 14.823 9.246 ( -14.010 0.000 0.490) 14.019 9.246 ( 14.010 0.000 0.490) 14.019 9.374 ( -8.441 0.000 -8.033) 11.653 9.374 ( 8.441 0.000 -8.033) 11.653 10.052 ( -3.019 0.000 9.040) 9.531 10.052 ( 3.019 0.000 9.040) 9.531 10.373 ( -5.851 0.000 -1.865) 6.141 10.373 ( 5.851 0.000 -1.865) 6.141 10.863 ( -6.447 0.000 3.775) 7.471 10.863 ( 6.447 0.000 3.775) 7.471 11.107 ( -3.567 0.000 -0.104) 3.568 11.107 ( 3.567 0.000 -0.104) 3.568 ======================= Grid point 70 (25/63) ======================= q-point: ( 0.00 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.903 ( 0.000 25.419 19.275) 31.901 0.960 ( 0.000 25.204 21.428) 33.081 1.730 ( 0.000 34.496 12.970) 36.854 1.778 ( 0.000 23.263 2.885) 23.441 1.981 ( 0.000 7.804 -25.420) 26.591 2.253 ( 0.000 6.444 6.968) 9.491 2.446 ( 0.000 4.299 2.803) 5.132 2.588 ( 0.000 8.194 0.978) 8.252 2.606 ( 0.000 11.119 6.845) 13.057 2.644 ( 0.000 -1.313 -1.137) 1.737 2.786 ( 0.000 7.240 7.856) 10.683 2.863 ( 0.000 5.950 5.107) 7.841 2.990 ( 0.000 7.736 3.358) 8.433 3.020 ( 0.000 8.652 -10.423) 13.546 3.115 ( 0.000 5.551 1.174) 5.674 3.139 ( 0.000 4.530 -0.986) 4.636 3.296 ( 0.000 10.114 -6.799) 12.187 3.306 ( 0.000 2.553 -2.964) 3.912 3.496 ( 0.000 15.238 1.340) 15.297 3.560 ( 0.000 9.837 5.610) 11.324 3.618 ( 0.000 8.084 5.206) 9.616 3.719 ( 0.000 9.212 -6.363) 11.196 3.811 ( 0.000 16.942 -0.702) 16.956 3.916 ( 0.000 13.071 -2.207) 13.256 4.073 ( 0.000 4.314 -6.181) 7.538 4.270 ( 0.000 3.344 -11.741) 12.208 4.320 ( 0.000 6.330 -7.984) 10.189 4.562 ( 0.000 3.341 -6.218) 7.059 4.628 ( 0.000 0.576 -0.647) 0.866 4.649 ( 0.000 1.265 -0.399) 1.326 4.888 ( 0.000 -0.045 -6.312) 6.313 5.155 ( 0.000 -1.556 -5.940) 6.141 5.293 ( 0.000 -2.847 5.856) 6.511 5.307 ( 0.000 -4.016 3.317) 5.209 5.450 ( 0.000 -4.076 2.563) 4.815 5.493 ( 0.000 -0.735 3.874) 3.943 5.598 ( 0.000 -8.269 5.273) 9.807 5.656 ( 0.000 -5.224 8.509) 9.984 5.915 ( 0.000 -6.041 9.123) 10.942 6.201 ( 0.000 -8.513 -3.886) 9.358 6.288 ( 0.000 -4.352 4.151) 6.014 6.376 ( 0.000 -2.991 2.366) 3.813 6.527 ( 0.000 5.297 0.171) 5.299 6.540 ( 0.000 5.889 -2.680) 6.470 6.607 ( 0.000 7.394 -1.473) 7.539 6.670 ( 0.000 5.601 -4.359) 7.097 6.699 ( 0.000 -4.717 1.967) 5.111 6.726 ( 0.000 1.289 -1.239) 1.788 6.900 ( 0.000 5.657 2.294) 6.105 6.906 ( 0.000 9.192 1.509) 9.315 6.997 ( 0.000 10.483 2.775) 10.844 7.014 ( 0.000 11.919 -1.707) 12.040 7.140 ( 0.000 4.447 -1.063) 4.572 7.190 ( 0.000 14.061 2.764) 14.330 7.193 ( 0.000 4.995 -4.917) 7.009 7.301 ( 0.000 7.841 -1.597) 8.002 7.333 ( 0.000 6.437 -2.033) 6.751 7.370 ( 0.000 12.417 0.113) 12.418 7.431 ( 0.000 11.386 0.586) 11.401 7.442 ( 0.000 2.918 -2.092) 3.591 7.502 ( 0.000 11.087 0.262) 11.090 7.569 ( 0.000 9.551 4.247) 10.453 7.667 ( 0.000 15.047 -9.836) 17.977 7.864 ( 0.000 4.305 -4.263) 6.059 7.867 ( 0.000 8.459 -0.511) 8.475 7.919 ( 0.000 12.960 -14.433) 19.398 8.068 ( 0.000 -1.872 2.649) 3.244 8.208 ( 0.000 -0.227 -2.437) 2.448 8.560 ( 0.000 -3.382 5.408) 6.378 8.606 ( 0.000 -6.064 -0.495) 6.084 8.726 ( 0.000 -1.841 3.230) 3.718 8.961 ( 0.000 -2.879 -5.921) 6.584 9.299 ( 0.000 -3.234 1.289) 3.482 9.475 ( 0.000 -1.678 -1.559) 2.290 9.572 ( 0.000 -5.536 -5.377) 7.717 9.790 ( 0.000 -8.118 -0.324) 8.125 9.970 ( 0.000 -5.764 12.135) 13.434 10.053 ( 0.000 -9.072 4.794) 10.261 10.161 ( 0.000 -10.507 10.108) 14.580 10.423 ( 0.000 -3.865 -10.266) 10.970 10.510 ( 0.000 -6.312 -6.508) 9.067 10.601 ( 0.000 -9.592 -15.001) 17.806 11.114 ( 0.000 -13.177 11.967) 17.801 11.316 ( 0.000 -20.186 7.250) 21.448 ======================= Grid point 71 (26/63) ======================= q-point: ( 0.25 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.155 ( 17.449 20.656 14.640) 30.749 1.213 ( 22.083 17.551 16.606) 32.733 1.794 ( 4.787 11.159 -14.760) 19.113 2.009 ( 0.763 17.676 14.554) 22.909 2.090 ( 11.103 16.801 -9.101) 22.099 2.112 ( 3.887 18.681 6.144) 20.045 2.274 ( -17.605 8.263 0.104) 19.448 2.329 ( -9.539 9.748 -0.456) 13.646 2.577 ( -0.073 4.102 14.847) 15.403 2.626 ( -7.051 7.364 -5.900) 11.779 2.794 ( -6.390 3.929 1.261) 7.606 2.879 ( 0.209 3.620 4.209) 5.556 2.931 ( 1.696 2.995 1.631) 3.809 3.096 ( 8.121 5.240 -1.364) 9.760 3.134 ( 2.473 12.957 6.700) 14.795 3.220 ( 1.093 8.581 2.518) 9.009 3.348 ( 2.833 4.088 -2.584) 5.605 3.387 ( 4.974 9.406 -3.947) 11.348 3.479 ( 0.697 8.696 3.413) 9.367 3.566 ( -0.078 6.550 0.250) 6.555 3.641 ( 1.341 9.027 6.141) 10.999 3.731 ( -10.998 9.671 -1.278) 14.701 3.794 ( -5.303 18.607 -0.641) 19.359 3.876 ( -4.468 12.446 -0.186) 13.225 3.944 ( -4.181 10.414 -14.860) 18.621 4.142 ( 3.444 0.302 -9.788) 10.380 4.233 ( -3.085 5.202 -10.400) 12.031 4.447 ( -6.824 7.246 -21.537) 23.726 4.712 ( 5.673 0.633 -0.887) 5.777 4.867 ( 2.830 -1.617 -7.582) 8.253 4.896 ( 4.956 0.791 2.172) 5.468 5.117 ( -6.690 -2.280 3.322) 7.810 5.171 ( -0.623 -3.563 -7.660) 8.471 5.209 ( -8.784 -2.253 1.157) 9.142 5.366 ( -3.827 -3.641 1.965) 5.636 5.468 ( -6.635 -4.970 -0.086) 8.291 5.659 ( 2.044 -3.745 13.882) 14.523 5.717 ( 4.102 -3.955 11.339) 12.690 5.834 ( 0.425 -5.433 14.339) 15.339 6.151 ( -5.128 -8.513 0.470) 9.949 6.359 ( 0.769 -6.687 0.672) 6.764 6.381 ( 1.786 -6.019 0.260) 6.284 6.502 ( 0.187 4.605 -1.441) 4.828 6.554 ( 0.231 5.828 -1.429) 6.005 6.602 ( 1.096 5.854 0.508) 5.977 6.694 ( -0.574 -0.164 0.246) 0.646 6.703 ( 1.781 5.203 -3.605) 6.576 6.733 ( 0.306 4.441 -2.150) 4.943 6.885 ( -0.442 6.415 2.511) 6.903 6.923 ( 0.890 7.297 0.202) 7.354 6.988 ( -0.054 10.124 -0.146) 10.125 7.000 ( -0.507 13.298 -2.237) 13.495 7.150 ( 0.085 5.849 -0.296) 5.857 7.171 ( 0.746 10.443 2.000) 10.659 7.210 ( 0.084 7.568 -4.145) 8.629 7.289 ( -1.400 9.975 -2.894) 10.480 7.367 ( 2.146 9.929 1.056) 10.213 7.370 ( 0.208 12.577 1.178) 12.634 7.441 ( 0.038 7.875 -0.302) 7.881 7.456 ( 0.433 9.185 0.134) 9.196 7.520 ( -0.298 13.380 -2.364) 13.591 7.568 ( -0.230 13.333 -2.414) 13.552 7.685 ( -4.906 13.863 -6.876) 16.234 7.741 ( -0.955 2.134 -4.871) 5.403 7.915 ( 8.816 3.521 7.057) 11.829 8.125 ( 4.891 0.269 5.298) 7.216 8.213 ( 14.895 2.318 -7.146) 16.682 8.302 ( 8.904 1.339 -2.479) 9.339 8.490 ( -4.167 -1.622 12.379) 13.162 8.617 ( 1.224 -6.761 -1.244) 6.983 8.860 ( 10.899 -3.332 1.702) 11.524 8.945 ( -2.287 -1.905 -2.456) 3.859 9.232 ( -2.383 -2.424 -0.065) 3.400 9.345 ( -11.141 -1.823 -5.822) 12.701 9.489 ( -6.390 -4.190 -5.289) 9.293 9.567 ( -15.801 -6.509 -3.931) 17.535 9.936 ( 0.160 -7.970 9.289) 12.240 10.072 ( -4.741 -6.677 10.169) 13.056 10.206 ( 5.978 -5.972 3.141) 9.015 10.446 ( -4.025 -7.529 -6.150) 10.522 10.553 ( 6.848 -8.267 -4.765) 11.745 10.684 ( 7.290 -10.565 -8.804) 15.565 11.056 ( -5.778 -13.027 8.300) 16.492 11.105 ( -12.154 -14.379 8.398) 20.615 ======================= Grid point 72 (27/63) ======================= q-point: (-0.50 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.587 ( -19.942 13.506 11.835) 26.836 1.587 ( 19.942 13.506 11.835) 26.836 1.745 ( -23.416 13.873 10.099) 29.031 1.745 ( 23.416 13.873 10.099) 29.031 2.040 ( -12.521 8.119 -11.938) 19.111 2.040 ( 12.521 8.119 -11.938) 19.111 2.353 ( -11.460 9.022 -16.639) 22.126 2.353 ( 11.460 9.022 -16.639) 22.126 2.618 ( -7.134 4.941 11.792) 14.641 2.618 ( 7.134 4.941 11.792) 14.641 2.823 ( -23.166 14.822 12.981) 30.411 2.823 ( 23.166 14.822 12.981) 30.411 2.978 ( -6.477 7.172 8.959) 13.178 2.978 ( 6.477 7.172 8.959) 13.178 3.212 ( -0.487 10.878 3.604) 11.470 3.212 ( 0.487 10.878 3.604) 11.470 3.333 ( -5.172 9.407 0.327) 10.740 3.333 ( 5.172 9.407 0.327) 10.740 3.511 ( -1.041 1.329 -2.035) 2.644 3.511 ( 1.041 1.329 -2.035) 2.644 3.620 ( -3.395 6.956 2.542) 8.148 3.620 ( 3.395 6.956 2.542) 8.148 3.801 ( -2.833 14.900 -0.350) 15.171 3.801 ( 2.833 14.900 -0.350) 15.171 4.132 ( -7.854 9.893 -17.555) 21.627 4.132 ( 7.854 9.893 -17.555) 21.627 4.227 ( -7.791 5.383 -23.412) 25.254 4.227 ( 7.791 5.383 -23.412) 25.254 4.853 ( -5.450 -0.447 -0.886) 5.539 4.853 ( 5.450 -0.447 -0.886) 5.539 4.986 ( -8.064 -1.134 -1.459) 8.273 4.986 ( 8.064 -1.134 -1.459) 8.273 5.128 ( -4.605 -2.970 3.022) 6.257 5.128 ( 4.605 -2.970 3.022) 6.257 5.347 ( -2.955 -2.936 -2.327) 4.771 5.347 ( 2.955 -2.936 -2.327) 4.771 5.698 ( -1.981 -3.510 17.374) 17.835 5.698 ( 1.981 -3.510 17.374) 17.835 5.994 ( -8.733 -7.847 5.721) 13.060 5.994 ( 8.733 -7.847 5.721) 13.060 6.376 ( -0.983 -6.870 0.446) 6.955 6.376 ( 0.983 -6.870 0.446) 6.955 6.535 ( -1.643 4.320 -1.782) 4.953 6.535 ( 1.643 4.320 -1.782) 4.953 6.656 ( -2.773 4.703 0.636) 5.496 6.656 ( 2.773 4.703 0.636) 5.496 6.731 ( -0.575 5.395 -3.094) 6.246 6.731 ( 0.575 5.395 -3.094) 6.246 6.907 ( -1.883 4.878 -0.032) 5.229 6.907 ( 1.883 4.878 -0.032) 5.229 7.000 ( -0.366 11.050 -1.471) 11.153 7.000 ( 0.366 11.050 -1.471) 11.153 7.163 ( -1.476 10.880 0.333) 10.985 7.163 ( 1.476 10.880 0.333) 10.985 7.240 ( -2.600 10.257 -2.899) 10.971 7.240 ( 2.600 10.257 -2.899) 10.971 7.379 ( -1.147 14.384 2.676) 14.675 7.379 ( 1.147 14.384 2.676) 14.675 7.449 ( -1.748 4.110 1.200) 4.625 7.449 ( 1.748 4.110 1.200) 4.625 7.521 ( -2.955 17.831 -4.674) 18.669 7.521 ( 2.955 17.831 -4.674) 18.669 7.694 ( -3.289 3.156 -5.621) 7.237 7.694 ( 3.289 3.156 -5.621) 7.237 8.121 ( -6.416 0.591 11.808) 13.452 8.121 ( 6.416 0.591 11.808) 13.452 8.356 ( -3.690 2.781 5.189) 6.948 8.356 ( 3.690 2.781 5.189) 6.948 8.639 ( -5.184 -6.544 -4.708) 9.584 8.639 ( 5.184 -6.544 -4.708) 9.584 8.957 ( -11.613 -2.305 -2.690) 12.141 8.957 ( 11.613 -2.305 -2.690) 12.141 9.205 ( -12.535 -3.480 0.686) 13.027 9.205 ( 12.535 -3.480 0.686) 13.027 9.340 ( -7.875 -2.974 -7.684) 11.398 9.340 ( 7.875 -2.974 -7.684) 11.398 9.976 ( -3.490 -7.157 7.826) 11.165 9.976 ( 3.490 -7.157 7.826) 11.165 10.323 ( -5.693 -4.766 -2.769) 7.924 10.323 ( 5.693 -4.766 -2.769) 7.924 10.732 ( -7.050 -11.265 4.203) 13.938 10.732 ( 7.050 -11.265 4.203) 13.938 10.955 ( -3.891 -13.616 -0.394) 14.167 10.955 ( 3.891 -13.616 -0.394) 14.167 ======================= Grid point 75 (28/63) ======================= q-point: ( 0.00 0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.478 ( 0.000 29.153 9.914) 30.793 1.549 ( 0.000 30.072 6.283) 30.722 2.042 ( 0.000 16.289 -15.775) 22.676 2.151 ( 0.000 9.133 -20.296) 22.256 2.438 ( 0.000 11.129 2.338) 11.372 2.559 ( 0.000 11.368 1.634) 11.485 2.642 ( 0.000 7.130 5.841) 9.217 2.754 ( 0.000 6.846 0.299) 6.853 2.810 ( 0.000 40.830 13.365) 42.962 2.817 ( 0.000 9.035 10.162) 13.598 2.974 ( 0.000 5.049 6.740) 8.421 3.016 ( 0.000 13.187 5.398) 14.248 3.126 ( 0.000 5.889 -3.785) 7.001 3.140 ( 0.000 7.684 -2.419) 8.056 3.332 ( 0.000 7.793 0.461) 7.806 3.364 ( 0.000 15.710 4.148) 16.249 3.437 ( 0.000 10.800 -5.238) 12.003 3.476 ( 0.000 6.575 0.624) 6.604 3.747 ( 0.000 6.433 7.472) 9.860 3.769 ( 0.000 10.280 -0.599) 10.298 3.803 ( 0.000 9.176 8.479) 12.493 4.072 ( 0.000 23.640 -15.638) 28.344 4.162 ( 0.000 12.721 -2.047) 12.885 4.174 ( 0.000 7.008 -4.883) 8.542 4.346 ( 0.000 27.791 -0.009) 27.791 4.417 ( 0.000 10.345 -8.071) 13.121 4.534 ( 0.000 13.174 -2.915) 13.493 4.716 ( 0.000 13.122 -2.375) 13.336 4.738 ( 0.000 10.865 -6.719) 12.775 4.766 ( 0.000 9.134 -0.282) 9.139 4.923 ( 0.000 3.688 -3.450) 5.050 5.129 ( 0.000 -0.323 -2.378) 2.399 5.218 ( 0.000 -4.513 1.379) 4.719 5.227 ( 0.000 -3.163 2.191) 3.848 5.358 ( 0.000 -4.505 2.098) 4.969 5.443 ( 0.000 -3.488 -1.046) 3.642 5.522 ( 0.000 1.575 1.814) 2.403 5.571 ( 0.000 -1.938 3.466) 3.971 5.791 ( 0.000 -4.572 7.887) 9.117 6.055 ( 0.000 -6.054 -5.342) 8.074 6.215 ( 0.000 -2.479 5.198) 5.759 6.344 ( 0.000 -0.258 0.364) 0.446 6.520 ( 0.000 -3.776 -1.210) 3.965 6.640 ( 0.000 -1.736 -8.114) 8.298 6.681 ( 0.000 6.855 1.408) 6.998 6.758 ( 0.000 8.906 -2.098) 9.150 6.824 ( 0.000 8.412 2.448) 8.761 6.886 ( 0.000 8.160 -0.856) 8.204 7.031 ( 0.000 7.090 4.716) 8.515 7.056 ( 0.000 5.610 3.133) 6.425 7.131 ( 0.000 4.770 1.893) 5.132 7.216 ( 0.000 9.878 4.108) 10.698 7.265 ( 0.000 6.296 -0.557) 6.321 7.321 ( 0.000 7.537 -4.593) 8.826 7.402 ( 0.000 2.643 -1.487) 3.032 7.430 ( 0.000 0.413 -2.949) 2.978 7.524 ( 0.000 12.701 0.476) 12.710 7.561 ( 0.000 10.391 1.151) 10.454 7.606 ( 0.000 4.613 3.073) 5.542 7.714 ( 0.000 6.582 0.427) 6.596 7.731 ( 0.000 15.326 3.276) 15.672 7.817 ( 0.000 6.408 -2.325) 6.817 7.832 ( 0.000 14.483 1.942) 14.613 7.908 ( 0.000 5.692 1.078) 5.794 7.995 ( 0.000 -1.925 -1.061) 2.198 8.038 ( 0.000 -3.912 -4.356) 5.855 8.139 ( 0.000 10.260 -0.799) 10.291 8.277 ( 0.000 6.027 -6.368) 8.768 8.421 ( 0.000 -10.557 3.008) 10.977 8.438 ( 0.000 -8.050 0.695) 8.080 8.686 ( 0.000 -1.588 4.801) 5.057 8.902 ( 0.000 -2.459 -3.493) 4.272 9.189 ( 0.000 -8.207 1.819) 8.406 9.388 ( 0.000 -9.505 -8.405) 12.688 9.455 ( 0.000 -2.931 -3.201) 4.340 9.580 ( 0.000 -11.022 -0.078) 11.022 9.806 ( 0.000 -10.771 7.445) 13.094 9.828 ( 0.000 -11.096 -1.940) 11.265 9.904 ( 0.000 -11.580 12.167) 16.797 10.244 ( 0.000 -11.870 -4.944) 12.859 10.303 ( 0.000 -13.990 -5.094) 14.888 10.364 ( 0.000 -12.124 -11.026) 16.388 10.805 ( 0.000 -15.145 10.701) 18.544 11.012 ( 0.000 -10.596 0.819) 10.627 ======================= Grid point 76 (29/63) ======================= q-point: ( 0.25 0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.638 ( 14.119 23.264 9.167) 28.715 1.671 ( 10.447 27.200 6.074) 29.764 2.080 ( 4.603 16.202 -13.342) 21.487 2.233 ( -0.919 11.106 -9.667) 14.753 2.334 ( -2.276 12.432 -5.484) 13.777 2.438 ( -10.996 9.257 -4.257) 14.991 2.525 ( -13.362 9.946 3.961) 17.122 2.664 ( -0.553 6.845 10.474) 12.524 2.790 ( -5.340 10.217 -1.361) 11.608 2.931 ( -8.809 8.300 1.290) 12.172 2.948 ( 7.687 26.145 9.233) 28.773 2.982 ( 7.769 16.252 11.006) 21.110 3.082 ( -1.552 9.899 -3.303) 10.551 3.188 ( 4.918 4.970 0.691) 7.026 3.415 ( 5.362 9.714 1.370) 11.180 3.431 ( 2.193 12.761 4.584) 13.736 3.469 ( 5.225 7.755 0.060) 9.351 3.537 ( 3.017 7.072 -0.532) 7.707 3.666 ( -6.151 7.293 4.770) 10.667 3.766 ( -1.265 10.582 2.126) 10.867 3.783 ( -1.027 6.067 6.331) 8.828 4.060 ( -11.882 18.744 3.495) 22.466 4.167 ( 2.659 12.824 -9.490) 16.174 4.246 ( 3.638 21.111 -6.599) 22.415 4.273 ( -5.913 18.870 -1.003) 19.800 4.343 ( 1.968 25.667 -6.638) 26.584 4.411 ( -1.659 12.164 -7.030) 14.147 4.693 ( -1.935 14.999 -13.848) 20.506 4.775 ( 2.489 4.435 -0.861) 5.158 4.882 ( 1.463 4.469 -5.576) 7.295 4.951 ( 1.897 4.091 0.069) 4.510 5.078 ( -5.397 -0.968 2.711) 6.117 5.110 ( -1.230 -1.828 -4.034) 4.597 5.182 ( -7.582 0.172 -3.679) 8.430 5.297 ( -1.157 -1.717 2.528) 3.268 5.368 ( -4.533 -4.091 -1.018) 6.190 5.619 ( 2.207 0.267 7.489) 7.812 5.658 ( 9.081 -2.792 4.391) 10.467 5.728 ( -4.014 -2.108 11.620) 12.473 6.010 ( -4.953 -5.650 -2.793) 8.016 6.241 ( 0.489 -4.179 0.030) 4.207 6.288 ( -3.150 -2.884 -0.344) 4.285 6.512 ( 0.215 -2.625 -2.065) 3.347 6.566 ( -1.947 -3.209 -2.174) 4.338 6.709 ( 2.544 8.025 1.240) 8.509 6.775 ( 0.798 8.876 -1.498) 9.036 6.906 ( 3.264 8.741 -1.078) 9.392 6.943 ( 1.888 10.231 -1.318) 10.487 7.024 ( 0.278 7.936 4.334) 9.047 7.068 ( 0.418 6.545 2.920) 7.179 7.135 ( 0.757 3.871 1.517) 4.226 7.210 ( -1.338 8.540 1.573) 8.786 7.262 ( 1.700 6.677 -0.603) 6.916 7.355 ( 2.358 7.269 -4.181) 8.711 7.422 ( -1.021 6.663 -0.993) 6.814 7.463 ( 1.311 2.715 -0.849) 3.132 7.522 ( 1.097 9.416 0.109) 9.480 7.551 ( -1.213 7.612 2.395) 8.071 7.614 ( 2.863 3.963 1.608) 5.147 7.694 ( 0.155 7.628 1.071) 7.704 7.745 ( 0.341 16.344 3.373) 16.692 7.793 ( -1.312 7.783 -0.317) 7.899 7.862 ( 1.064 9.133 -2.418) 9.508 7.967 ( -1.160 4.636 -3.600) 5.983 8.009 ( 5.220 8.564 2.284) 10.286 8.132 ( 5.693 -3.613 0.154) 6.744 8.220 ( 8.303 0.664 -1.314) 8.432 8.335 ( 4.875 -0.353 -3.605) 6.073 8.409 ( 0.256 -6.416 3.690) 7.406 8.435 ( -0.820 -7.803 0.267) 7.850 8.770 ( 6.832 -5.166 2.630) 8.960 8.911 ( -1.345 -1.276 -2.971) 3.502 9.135 ( -1.100 -7.930 2.318) 8.335 9.277 ( -9.511 -4.780 -4.035) 11.384 9.396 ( -4.692 -5.210 -6.456) 9.531 9.433 ( -12.316 -2.901 -3.572) 13.147 9.706 ( 1.096 -13.905 6.427) 15.357 9.857 ( -3.076 -13.154 5.528) 14.596 10.068 ( 8.685 -7.889 2.485) 11.994 10.228 ( -3.345 -12.026 -3.857) 13.065 10.323 ( 4.446 -13.548 -2.121) 14.416 10.423 ( 5.676 -13.516 -7.407) 16.424 10.741 ( -5.345 -16.032 7.559) 18.513 10.858 ( -12.137 -8.541 2.086) 14.987 ======================= Grid point 77 (30/63) ======================= q-point: (-0.50 0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.959 ( -14.971 21.062 5.307) 26.380 1.959 ( 14.971 21.062 5.307) 26.380 2.034 ( -20.411 14.654 6.476) 25.948 2.034 ( 20.411 14.654 6.476) 25.948 2.263 ( -9.522 13.015 -9.763) 18.851 2.263 ( 9.522 13.015 -9.763) 18.851 2.551 ( -11.541 8.372 -11.357) 18.228 2.551 ( 11.541 8.372 -11.357) 18.228 2.755 ( -5.660 9.055 8.265) 13.504 2.755 ( 5.660 9.055 8.265) 13.504 3.032 ( -2.697 8.480 0.893) 8.943 3.032 ( 2.697 8.480 0.893) 8.943 3.243 ( -5.005 8.674 2.573) 10.340 3.243 ( 5.005 8.674 2.573) 10.340 3.478 ( -1.053 13.239 4.760) 14.108 3.478 ( 1.053 13.239 4.760) 14.108 3.544 ( -3.241 3.605 1.595) 5.103 3.544 ( 3.241 3.605 1.595) 5.103 3.675 ( -13.578 23.502 7.301) 28.107 3.675 ( 13.578 23.502 7.301) 28.107 3.758 ( -1.269 8.391 4.650) 9.677 3.758 ( 1.269 8.391 4.650) 9.677 4.220 ( -1.992 23.515 -0.970) 23.619 4.220 ( 1.992 23.515 -0.970) 23.619 4.331 ( -4.430 11.158 -5.848) 13.354 4.331 ( 4.430 11.158 -5.848) 13.354 4.543 ( -11.129 21.867 -22.756) 33.464 4.543 ( 11.129 21.867 -22.756) 33.464 4.855 ( -3.957 0.527 -0.506) 4.024 4.855 ( 3.957 0.527 -0.506) 4.024 4.971 ( -4.648 -0.281 0.067) 4.657 4.971 ( 4.648 -0.281 0.067) 4.657 5.103 ( -1.741 1.271 -0.862) 2.321 5.103 ( 1.741 1.271 -0.862) 2.321 5.303 ( -1.684 -0.726 -0.094) 1.837 5.303 ( 1.684 -0.726 -0.094) 1.837 5.657 ( -2.110 0.385 11.402) 11.602 5.657 ( 2.110 0.385 11.402) 11.602 5.855 ( -8.443 -5.193 1.404) 10.011 5.855 ( 8.443 -5.193 1.404) 10.011 6.245 ( -0.778 -5.155 -1.531) 5.433 6.245 ( 0.778 -5.155 -1.531) 5.433 6.540 ( -1.358 -2.624 -1.751) 3.434 6.540 ( 1.358 -2.624 -1.751) 3.434 6.769 ( -2.112 8.878 -0.091) 9.126 6.769 ( 2.112 8.878 -0.091) 9.126 6.941 ( -1.224 8.041 -0.680) 8.162 6.941 ( 1.224 8.041 -0.680) 8.162 7.044 ( -1.425 8.758 3.345) 9.483 7.044 ( 1.425 8.758 3.345) 9.483 7.177 ( -1.847 6.406 -0.019) 6.667 7.177 ( 1.847 6.406 -0.019) 6.667 7.329 ( -3.725 6.967 -0.867) 7.947 7.329 ( 3.725 6.967 -0.867) 7.947 7.450 ( -2.410 4.939 -2.240) 5.934 7.450 ( 2.410 4.939 -2.240) 5.934 7.525 ( -0.633 9.025 2.372) 9.353 7.525 ( 0.633 9.025 2.372) 9.353 7.709 ( -1.907 3.096 -0.377) 3.656 7.709 ( 1.907 3.096 -0.377) 3.656 7.746 ( -1.778 13.724 2.311) 14.030 7.746 ( 1.778 13.724 2.311) 14.030 7.902 ( -3.048 12.423 -4.173) 13.455 7.902 ( 3.048 12.423 -4.173) 13.455 8.138 ( -4.635 0.795 5.782) 7.453 8.138 ( 4.635 0.795 5.782) 7.453 8.375 ( -4.218 -5.720 -2.379) 7.495 8.375 ( 4.218 -5.720 -2.379) 7.495 8.453 ( -1.810 -7.756 0.726) 7.997 8.453 ( 1.810 -7.756 0.726) 7.997 8.864 ( -1.023 -7.009 -1.167) 7.179 8.864 ( 1.023 -7.009 -1.167) 7.179 9.157 ( -3.939 -0.332 0.976) 4.071 9.157 ( 3.939 -0.332 0.976) 4.071 9.271 ( -5.020 -3.059 -5.390) 7.976 9.271 ( 5.020 -3.059 -5.390) 7.976 9.772 ( -4.190 -12.172 3.738) 13.405 9.772 ( 4.190 -12.172 3.738) 13.405 10.162 ( -2.360 -11.541 -3.305) 12.235 10.162 ( 2.360 -11.541 -3.305) 12.235 10.503 ( -7.111 -9.317 4.057) 12.403 10.503 ( 7.111 -9.317 4.057) 12.403 10.632 ( -2.800 -15.257 -0.309) 15.515 10.632 ( 2.800 -15.257 -0.309) 15.515 ======================= Grid point 80 (31/63) ======================= q-point: ( 0.00 0.23 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.052 ( 0.000 26.065 4.741) 26.493 2.143 ( 0.000 27.173 -1.000) 27.191 2.369 ( 0.000 12.103 -11.329) 16.578 2.381 ( 0.000 15.721 -8.584) 17.912 2.683 ( 0.000 12.137 0.471) 12.146 2.753 ( 0.000 6.386 3.886) 7.476 2.772 ( 0.000 10.585 -2.226) 10.817 2.872 ( 0.000 4.998 1.365) 5.181 2.975 ( 0.000 6.594 9.562) 11.615 3.090 ( 0.000 6.874 4.941) 8.465 3.285 ( 0.000 11.576 -1.334) 11.652 3.289 ( 0.000 9.587 -2.836) 9.998 3.340 ( 0.000 13.436 1.028) 13.476 3.422 ( 0.000 9.061 1.489) 9.182 3.541 ( 0.000 13.429 -0.988) 13.465 3.559 ( 0.000 2.815 1.224) 3.070 3.632 ( 0.000 9.105 0.209) 9.107 3.701 ( 0.000 14.139 0.608) 14.152 3.845 ( 0.000 3.870 6.811) 7.834 3.913 ( 0.000 5.192 0.054) 5.193 4.138 ( 0.000 24.479 5.039) 24.992 4.201 ( 0.000 1.218 -2.886) 3.132 4.295 ( 0.000 5.267 -0.532) 5.294 4.601 ( 0.000 5.479 8.777) 10.347 4.636 ( 0.000 18.063 -2.656) 18.257 4.818 ( 0.000 15.823 -7.721) 17.606 4.896 ( 0.000 -0.606 -1.114) 1.268 4.939 ( 0.000 24.344 -0.683) 24.354 4.973 ( 0.000 6.331 1.849) 6.596 5.000 ( 0.000 15.299 -4.776) 16.027 5.124 ( 0.000 17.949 -0.198) 17.950 5.132 ( 0.000 0.085 0.928) 0.932 5.134 ( 0.000 -1.613 -0.201) 1.625 5.208 ( 0.000 2.265 -2.340) 3.256 5.278 ( 0.000 -2.517 2.290) 3.403 5.459 ( 0.000 -8.588 -0.724) 8.619 5.523 ( 0.000 11.394 -5.599) 12.695 5.624 ( 0.000 7.071 -6.893) 9.874 5.886 ( 0.000 14.697 -0.296) 14.700 5.966 ( 0.000 -0.787 -3.078) 3.177 6.207 ( 0.000 2.452 5.440) 5.967 6.357 ( 0.000 1.336 -1.006) 1.672 6.445 ( 0.000 -4.342 0.451) 4.365 6.574 ( 0.000 -4.448 -6.867) 8.182 6.808 ( 0.000 3.817 2.983) 4.844 6.899 ( 0.000 4.046 -0.714) 4.108 6.954 ( 0.000 4.552 3.183) 5.554 7.011 ( 0.000 4.065 0.094) 4.066 7.162 ( 0.000 5.529 2.860) 6.225 7.178 ( 0.000 7.291 4.002) 8.318 7.277 ( 0.000 8.095 1.102) 8.170 7.374 ( 0.000 4.035 0.496) 4.065 7.392 ( 0.000 6.688 2.263) 7.060 7.439 ( 0.000 1.792 -3.019) 3.511 7.441 ( 0.000 2.205 0.452) 2.251 7.491 ( 0.000 7.652 -2.266) 7.980 7.592 ( 0.000 1.514 5.483) 5.688 7.711 ( 0.000 -2.148 2.480) 3.281 7.719 ( 0.000 -0.779 -0.469) 0.910 7.728 ( 0.000 1.801 2.225) 2.862 7.782 ( 0.000 -5.647 3.006) 6.397 7.865 ( 0.000 -6.737 0.597) 6.764 7.941 ( 0.000 -0.532 -1.186) 1.300 7.972 ( 0.000 4.158 -3.862) 5.675 8.067 ( 0.000 3.546 -1.931) 4.037 8.068 ( 0.000 -3.235 -1.108) 3.420 8.177 ( 0.000 -7.764 3.250) 8.417 8.266 ( 0.000 2.616 3.659) 4.498 8.300 ( 0.000 5.327 -1.466) 5.525 8.472 ( 0.000 5.335 -5.607) 7.740 8.697 ( 0.000 3.617 7.711) 8.517 8.843 ( 0.000 -4.139 -0.346) 4.154 8.956 ( 0.000 -13.070 -0.089) 13.070 9.175 ( 0.000 -8.729 -9.500) 12.902 9.366 ( 0.000 -9.877 3.195) 10.381 9.371 ( 0.000 -7.056 2.202) 7.391 9.569 ( 0.000 -9.834 -1.769) 9.992 9.662 ( 0.000 -5.386 -11.053) 12.295 9.763 ( 0.000 -3.050 2.647) 4.038 9.954 ( 0.000 -16.198 -3.027) 16.479 10.031 ( 0.000 -10.363 1.977) 10.550 10.142 ( 0.000 -9.470 -5.849) 11.130 10.539 ( 0.000 -10.693 12.433) 16.399 10.811 ( 0.000 -10.276 -1.702) 10.415 ======================= Grid point 81 (32/63) ======================= q-point: ( 0.25 0.23 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.120 ( 6.741 22.971 4.705) 24.397 2.218 ( 6.402 25.358 -0.053) 26.153 2.407 ( 4.106 14.605 -8.362) 17.323 2.471 ( 6.611 11.959 -10.175) 17.037 2.614 ( -6.287 14.087 -0.739) 15.444 2.651 ( -9.362 11.027 -1.529) 14.546 2.705 ( -9.110 8.557 3.671) 13.026 2.785 ( -1.409 5.858 5.510) 8.165 2.996 ( -0.991 9.001 2.342) 9.354 3.083 ( -0.083 7.710 2.840) 8.216 3.148 ( -5.876 10.120 -0.395) 11.709 3.275 ( -1.256 8.951 -2.985) 9.519 3.330 ( -1.518 10.221 1.557) 10.449 3.429 ( -2.824 9.589 -2.698) 10.354 3.556 ( 2.920 4.354 2.050) 5.629 3.612 ( 3.349 8.190 3.555) 9.535 3.649 ( 1.301 5.773 -2.701) 6.505 3.735 ( -0.375 8.415 2.718) 8.851 3.789 ( -0.006 5.287 6.195) 8.145 3.889 ( -3.650 5.191 0.608) 6.375 4.172 ( 5.681 28.672 6.571) 29.959 4.314 ( 6.976 6.065 -0.928) 9.290 4.370 ( 5.425 10.532 1.419) 11.932 4.585 ( -2.064 5.041 5.838) 7.985 4.714 ( 1.439 12.919 1.615) 13.099 4.752 ( -0.673 23.500 -7.096) 24.557 4.828 ( -5.488 12.438 -1.809) 13.715 4.862 ( -3.040 5.877 0.721) 6.656 4.968 ( -1.360 5.309 2.474) 6.013 4.987 ( -0.668 14.847 -7.868) 16.816 5.045 ( -5.363 4.833 -0.267) 7.224 5.096 ( -3.076 3.085 -0.522) 4.388 5.135 ( -0.763 2.466 -2.380) 3.511 5.245 ( 1.895 5.549 -4.375) 7.316 5.317 ( 3.303 4.783 0.498) 5.834 5.365 ( -5.734 1.699 -2.628) 6.533 5.600 ( 6.362 3.737 -1.405) 7.511 5.686 ( 2.460 5.620 -6.521) 8.953 5.867 ( -1.334 14.010 1.087) 14.115 5.946 ( -2.690 1.925 -0.937) 3.438 6.209 ( -0.871 1.879 1.564) 2.595 6.270 ( -5.887 1.278 -0.739) 6.069 6.453 ( 1.258 -3.123 -0.370) 3.387 6.502 ( -2.290 -3.426 -2.223) 4.682 6.848 ( 3.602 4.258 2.489) 6.107 6.927 ( 1.729 5.136 -0.330) 5.429 7.038 ( 3.546 4.018 0.567) 5.389 7.103 ( 0.730 5.716 0.327) 5.771 7.150 ( 2.473 2.858 2.956) 4.799 7.174 ( 1.249 4.296 3.492) 5.676 7.251 ( -2.356 7.690 2.599) 8.453 7.350 ( -0.350 5.089 -2.021) 5.487 7.416 ( 0.991 7.700 1.476) 7.902 7.461 ( 1.233 2.752 -1.672) 3.448 7.498 ( 2.704 2.351 1.083) 3.743 7.538 ( 3.330 3.745 -0.803) 5.075 7.555 ( -0.285 0.646 4.977) 5.027 7.697 ( -1.944 0.450 0.981) 2.224 7.701 ( -1.165 1.106 2.270) 2.781 7.722 ( 0.105 -0.355 0.708) 0.799 7.842 ( 2.605 -1.056 3.444) 4.445 7.868 ( 3.977 -15.591 0.198) 16.091 7.957 ( -2.844 2.739 -0.560) 3.988 8.005 ( 4.566 1.465 -2.861) 5.584 8.061 ( 3.247 -3.116 -1.327) 4.692 8.087 ( -0.150 -1.919 -2.782) 3.383 8.230 ( 1.051 -2.156 1.340) 2.747 8.258 ( -0.303 4.866 1.284) 5.042 8.305 ( 1.526 -0.671 1.971) 2.581 8.471 ( -0.845 4.592 -1.204) 4.822 8.664 ( -0.656 -4.455 2.637) 5.218 8.840 ( -6.819 -7.760 -3.466) 10.896 8.969 ( 7.024 -4.416 1.376) 8.410 9.174 ( -0.744 -4.557 -6.991) 8.378 9.290 ( -4.187 -5.355 0.952) 6.864 9.411 ( -3.478 -10.506 3.344) 11.561 9.455 ( -1.946 -0.320 -6.502) 6.795 9.603 ( -2.724 -9.980 -0.716) 10.370 9.863 ( 2.676 -11.086 -4.840) 12.389 9.937 ( -2.741 -15.733 -3.723) 16.398 10.097 ( 7.198 -9.584 3.245) 12.417 10.210 ( 7.484 -6.032 -2.195) 9.860 10.457 ( -6.886 -11.158 11.249) 17.276 10.706 ( -9.149 -7.773 -1.646) 12.117 ======================= Grid point 82 (33/63) ======================= q-point: (-0.50 0.23 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.341 ( -10.226 16.053 3.178) 19.297 2.341 ( 10.226 16.053 3.178) 19.297 2.406 ( -5.458 20.500 1.333) 21.256 2.406 ( 5.458 20.500 1.333) 21.256 2.542 ( -6.378 13.539 -5.194) 15.842 2.542 ( 6.378 13.539 -5.194) 15.842 2.688 ( -8.860 5.820 -5.094) 11.761 2.688 ( 8.860 5.820 -5.094) 11.761 2.985 ( -3.298 12.426 2.078) 13.023 2.985 ( 3.298 12.426 2.078) 13.023 3.207 ( -5.424 8.424 1.440) 10.122 3.207 ( 5.424 8.424 1.440) 10.122 3.349 ( -3.779 4.098 -2.121) 5.964 3.349 ( 3.779 4.098 -2.121) 5.964 3.625 ( -3.008 5.719 0.836) 6.516 3.625 ( 3.008 5.719 0.836) 6.516 3.685 ( -3.320 7.721 5.932) 10.287 3.685 ( 3.320 7.721 5.932) 10.287 3.828 ( -2.450 3.486 -0.635) 4.309 3.828 ( 2.450 3.486 -0.635) 4.309 4.345 ( -7.805 30.643 8.590) 32.767 4.345 ( 7.805 30.643 8.590) 32.767 4.482 ( -6.467 4.995 2.227) 8.470 4.482 ( 6.467 4.995 2.227) 8.470 4.700 ( -4.730 15.794 -4.265) 17.030 4.700 ( 4.730 15.794 -4.265) 17.030 4.849 ( -0.723 2.117 0.626) 2.323 4.849 ( 0.723 2.117 0.626) 2.323 4.948 ( -3.217 6.887 -1.139) 7.686 4.948 ( 3.217 6.887 -1.139) 7.686 5.013 ( -2.353 9.479 -5.438) 11.179 5.013 ( 2.353 9.479 -5.438) 11.179 5.172 ( -4.364 5.903 -3.586) 8.170 5.172 ( 4.364 5.903 -3.586) 8.170 5.354 ( -0.698 5.617 -0.375) 5.672 5.354 ( 0.698 5.617 -0.375) 5.672 5.699 ( -1.864 2.945 -5.058) 6.143 5.699 ( 1.864 2.945 -5.058) 6.143 5.870 ( -2.615 9.736 2.427) 10.369 5.870 ( 2.615 9.736 2.427) 10.369 6.190 ( -0.820 0.727 -1.015) 1.493 6.190 ( 0.820 0.727 -1.015) 1.493 6.485 ( -0.931 -2.725 -0.647) 2.951 6.485 ( 0.931 -2.725 -0.647) 2.951 6.940 ( -3.370 6.364 0.253) 7.205 6.940 ( 3.370 6.364 0.253) 7.205 7.042 ( -2.711 3.236 2.736) 5.030 7.042 ( 2.711 3.236 2.736) 5.030 7.193 ( -1.103 3.722 3.046) 4.935 7.193 ( 1.103 3.722 3.046) 4.935 7.308 ( -4.494 6.978 -1.759) 8.484 7.308 ( 4.494 6.978 -1.759) 8.484 7.452 ( -2.646 5.085 2.063) 6.093 7.452 ( 2.646 5.085 2.063) 6.093 7.518 ( -0.939 2.304 1.375) 2.843 7.518 ( 0.939 2.304 1.375) 2.843 7.648 ( -2.347 0.842 1.209) 2.771 7.648 ( 2.347 0.842 1.209) 2.771 7.711 ( -1.765 -2.819 1.255) 3.555 7.711 ( 1.765 -2.819 1.255) 3.555 7.877 ( -2.802 -0.507 2.554) 3.825 7.877 ( 2.802 -0.507 2.554) 3.825 8.030 ( -5.150 -8.436 -2.792) 10.270 8.030 ( 5.150 -8.436 -2.792) 10.270 8.104 ( -2.496 -1.023 -3.348) 4.299 8.104 ( 2.496 -1.023 -3.348) 4.299 8.222 ( -0.982 2.957 0.731) 3.201 8.222 ( 0.982 2.957 0.731) 3.201 8.400 ( -5.504 -1.310 4.620) 7.305 8.400 ( 5.504 -1.310 4.620) 7.305 8.701 ( -4.567 -7.465 -3.544) 9.442 8.701 ( 4.567 -7.465 -3.544) 9.442 9.125 ( -5.995 -3.278 -1.482) 6.992 9.125 ( 5.995 -3.278 -1.482) 6.992 9.260 ( -4.742 0.734 -1.621) 5.065 9.260 ( 4.742 0.734 -1.621) 5.065 9.529 ( -4.174 -9.804 -2.005) 10.843 9.529 ( 4.174 -9.804 -2.005) 10.843 9.886 ( -1.126 -13.970 -3.425) 14.428 9.886 ( 1.126 -13.970 -3.425) 14.428 10.278 ( -8.802 -11.692 7.389) 16.394 10.278 ( 8.802 -11.692 7.389) 16.394 10.454 ( -12.971 -4.356 -1.525) 13.767 10.454 ( 12.971 -4.356 -1.525) 13.767 ======================= Grid point 85 (34/63) ======================= q-point: ( 0.00 0.31 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.510 ( 0.000 17.848 1.124) 17.884 2.605 ( 0.000 13.478 -3.874) 14.024 2.627 ( 0.000 12.286 -2.004) 12.449 2.678 ( 0.000 16.771 -1.622) 16.849 2.896 ( 0.000 7.042 2.552) 7.490 2.905 ( 0.000 8.758 2.731) 9.173 2.966 ( 0.000 4.558 -0.056) 4.558 2.979 ( 0.000 8.898 -1.641) 9.048 3.117 ( 0.000 8.169 8.046) 11.466 3.266 ( 0.000 10.196 2.959) 10.617 3.473 ( 0.000 7.521 -6.837) 10.164 3.480 ( 0.000 8.346 -7.086) 10.949 3.576 ( 0.000 8.150 2.860) 8.637 3.633 ( 0.000 9.497 1.887) 9.682 3.676 ( 0.000 11.045 1.273) 11.118 3.770 ( 0.000 12.012 -2.166) 12.206 3.774 ( 0.000 8.458 0.862) 8.502 3.871 ( 0.000 4.685 -7.691) 9.005 3.902 ( 0.000 1.889 5.411) 5.732 4.025 ( 0.000 5.093 2.926) 5.874 4.218 ( 0.000 0.556 -2.069) 2.142 4.250 ( 0.000 -0.883 -3.332) 3.447 4.590 ( 0.000 -2.683 12.914) 13.189 4.708 ( 0.000 -3.261 4.290) 5.389 4.729 ( 0.000 -1.050 2.291) 2.521 4.891 ( 0.000 13.573 3.857) 14.110 4.989 ( 0.000 -7.348 -3.718) 8.235 5.085 ( 0.000 1.257 -6.739) 6.855 5.094 ( 0.000 4.156 0.752) 4.224 5.161 ( 0.000 10.422 4.351) 11.294 5.208 ( 0.000 0.742 -2.269) 2.387 5.232 ( 0.000 1.565 -1.681) 2.297 5.265 ( 0.000 -5.641 1.300) 5.789 5.362 ( 0.000 13.949 1.407) 14.020 5.445 ( 0.000 12.707 2.294) 12.912 5.449 ( 0.000 9.453 -2.748) 9.844 5.793 ( 0.000 11.982 -13.159) 17.797 5.800 ( 0.000 12.872 -4.234) 13.550 6.128 ( 0.000 13.834 0.755) 13.854 6.235 ( 0.000 13.321 -8.156) 15.620 6.296 ( 0.000 -10.913 1.450) 11.009 6.342 ( 0.000 10.634 1.690) 10.767 6.367 ( 0.000 -3.291 -1.372) 3.566 6.459 ( 0.000 -2.567 -3.087) 4.015 6.841 ( 0.000 0.961 4.899) 4.992 6.944 ( 0.000 0.536 -0.573) 0.784 7.028 ( 0.000 4.513 3.457) 5.685 7.084 ( 0.000 4.622 0.918) 4.712 7.290 ( 0.000 6.433 2.606) 6.941 7.294 ( 0.000 2.937 6.060) 6.734 7.382 ( 0.000 4.194 -2.171) 4.722 7.429 ( 0.000 -3.687 -2.180) 4.283 7.462 ( 0.000 -4.053 2.759) 4.903 7.472 ( 0.000 1.874 2.139) 2.844 7.513 ( 0.000 3.703 1.898) 4.162 7.550 ( 0.000 -6.470 4.891) 8.110 7.623 ( 0.000 -1.354 0.914) 1.634 7.644 ( 0.000 3.848 -3.488) 5.193 7.658 ( 0.000 3.389 4.521) 5.651 7.659 ( 0.000 -0.590 -0.402) 0.714 7.730 ( 0.000 -10.518 -3.819) 11.190 7.741 ( 0.000 3.104 1.324) 3.374 7.905 ( 0.000 1.209 0.900) 1.507 7.973 ( 0.000 -0.116 3.489) 3.491 8.015 ( 0.000 -0.988 -1.982) 2.214 8.071 ( 0.000 -0.430 -3.053) 3.084 8.168 ( 0.000 2.237 2.118) 3.080 8.290 ( 0.000 -0.132 7.808) 7.809 8.369 ( 0.000 -0.471 -6.088) 6.107 8.571 ( 0.000 4.092 -5.261) 6.665 8.733 ( 0.000 -6.182 -0.022) 6.182 8.739 ( 0.000 -5.102 -1.841) 5.424 8.819 ( 0.000 6.140 4.164) 7.419 9.072 ( 0.000 -2.231 -4.903) 5.386 9.197 ( 0.000 -6.096 2.083) 6.442 9.209 ( 0.000 -7.538 4.277) 8.667 9.405 ( 0.000 -6.457 -2.576) 6.951 9.519 ( 0.000 -10.089 -9.482) 13.846 9.636 ( 0.000 -14.376 -0.283) 14.379 9.709 ( 0.000 -4.258 -10.244) 11.093 9.885 ( 0.000 -4.510 2.512) 5.162 9.966 ( 0.000 -7.891 -1.930) 8.124 10.340 ( 0.000 -9.756 12.593) 15.930 10.565 ( 0.000 -13.989 -0.205) 13.991 ======================= Grid point 86 (35/63) ======================= q-point: ( 0.25 0.31 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.538 ( 2.888 16.779 1.537) 17.095 2.653 ( 4.294 11.926 -4.399) 13.417 2.666 ( 3.153 11.448 -1.227) 11.938 2.712 ( 2.917 14.721 -1.302) 15.063 2.843 ( -5.790 7.758 1.602) 9.812 2.864 ( -4.477 10.035 -0.497) 11.000 2.906 ( -2.903 7.589 1.786) 8.319 2.930 ( -3.716 10.494 -0.054) 11.133 3.141 ( 1.926 6.424 5.558) 8.710 3.265 ( -0.636 9.528 -0.296) 9.554 3.355 ( -4.772 9.420 -5.178) 11.761 3.477 ( -1.586 10.617 -3.471) 11.282 3.529 ( -4.020 9.082 1.152) 9.998 3.578 ( -7.711 6.308 0.855) 9.999 3.714 ( 2.818 10.725 1.747) 11.226 3.742 ( 3.466 5.813 -1.107) 6.858 3.796 ( 0.741 8.778 1.594) 8.952 3.849 ( 0.632 6.888 4.442) 8.220 3.917 ( -1.105 6.314 0.652) 6.443 3.987 ( -4.497 4.901 -1.270) 6.771 4.326 ( 8.884 -0.215 -0.934) 8.936 4.418 ( 12.340 -1.217 -3.915) 13.003 4.580 ( -1.362 -3.868 9.574) 10.415 4.694 ( -0.236 -1.781 2.379) 2.981 4.734 ( -0.672 -4.045 1.199) 4.272 4.873 ( -2.781 6.750 0.387) 7.311 5.003 ( 0.742 -2.822 -1.481) 3.272 5.035 ( -1.751 4.523 -1.980) 5.239 5.068 ( -2.314 3.363 0.607) 4.127 5.158 ( -0.944 4.365 -0.031) 4.466 5.174 ( -3.758 5.764 -2.023) 7.172 5.196 ( -3.161 8.175 0.093) 8.766 5.282 ( 1.981 0.617 2.222) 3.040 5.353 ( 0.998 10.451 2.751) 10.853 5.421 ( -0.094 9.829 1.454) 9.937 5.489 ( 1.070 8.823 -2.585) 9.256 5.828 ( 3.472 13.920 -10.328) 17.677 5.867 ( 4.055 13.543 -6.304) 15.479 6.139 ( -1.508 9.666 -3.863) 10.518 6.157 ( -2.742 6.693 -3.907) 8.220 6.316 ( -0.289 4.028 -0.025) 4.039 6.334 ( 0.717 7.806 0.768) 7.877 6.422 ( 2.034 3.877 0.338) 4.391 6.444 ( -0.762 1.287 -0.658) 1.634 6.869 ( 3.818 -0.983 4.234) 5.785 6.971 ( 2.257 -0.619 -1.178) 2.620 7.085 ( 3.550 1.788 2.530) 4.711 7.124 ( 2.845 -2.118 1.966) 4.056 7.236 ( -3.932 3.625 3.420) 6.349 7.253 ( -3.800 2.606 2.550) 5.267 7.312 ( -5.584 -2.430 2.327) 6.519 7.370 ( -1.837 -4.595 0.157) 4.951 7.485 ( 0.817 -3.084 2.220) 3.887 7.516 ( 3.024 0.808 1.710) 3.567 7.532 ( 2.784 -0.014 1.285) 3.066 7.582 ( 0.193 3.175 0.716) 3.261 7.604 ( -0.255 0.013 0.397) 0.472 7.629 ( -1.095 3.995 3.029) 5.131 7.671 ( -0.204 1.379 -0.092) 1.397 7.695 ( 1.078 -1.632 -0.099) 1.958 7.714 ( 1.044 1.126 -0.109) 1.540 7.812 ( 5.477 -6.988 -3.505) 9.546 7.856 ( -1.924 1.306 1.874) 2.987 7.950 ( -1.082 -1.243 -0.723) 1.800 8.092 ( 1.793 0.962 -0.404) 2.075 8.111 ( 2.374 1.034 -1.944) 3.238 8.159 ( 1.388 -2.213 2.569) 3.664 8.286 ( 0.117 0.088 6.581) 6.583 8.341 ( -2.657 -1.193 -3.900) 4.868 8.527 ( -3.846 0.525 0.834) 3.970 8.627 ( -5.201 0.418 -1.084) 5.329 8.686 ( -3.538 -4.586 -2.427) 6.280 8.937 ( 6.346 -0.088 -0.382) 6.358 9.111 ( 3.416 -1.725 -6.366) 7.428 9.158 ( -2.842 -6.356 1.629) 7.150 9.258 ( 2.482 -4.135 1.172) 4.964 9.385 ( -1.282 -6.111 -2.369) 6.678 9.482 ( -3.482 -5.105 -5.767) 8.453 9.608 ( -0.340 -13.900 -2.268) 14.088 9.679 ( -3.055 -8.875 -9.645) 13.458 9.926 ( 4.512 -6.904 6.129) 10.276 10.093 ( 8.753 -6.925 -2.570) 11.453 10.267 ( -5.470 -8.515 12.877) 16.378 10.509 ( -5.292 -11.754 -1.024) 12.931 ======================= Grid point 87 (36/63) ======================= q-point: (-0.50 0.31 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.644 ( -6.518 12.092 2.451) 13.954 2.644 ( 6.518 12.092 2.451) 13.954 2.745 ( -1.293 10.822 -2.446) 11.170 2.745 ( 1.293 10.822 -2.446) 11.170 2.810 ( -1.508 11.165 -1.120) 11.322 2.810 ( 1.508 11.165 -1.120) 11.322 2.832 ( -3.503 11.195 -1.526) 11.829 2.832 ( 3.503 11.195 -1.526) 11.829 3.195 ( -3.177 7.184 -0.580) 7.877 3.195 ( 3.177 7.184 -0.580) 7.877 3.401 ( -6.241 10.533 1.991) 12.404 3.401 ( 6.241 10.533 1.991) 12.404 3.467 ( -1.390 9.001 -0.946) 9.157 3.467 ( 1.390 9.001 -0.946) 9.157 3.774 ( -2.244 6.983 3.863) 8.289 3.774 ( 2.244 6.983 3.863) 8.289 3.848 ( -4.705 9.890 1.193) 11.017 3.848 ( 4.705 9.890 1.193) 11.017 3.895 ( -3.365 4.007 -0.801) 5.293 3.895 ( 3.365 4.007 -0.801) 5.293 4.500 ( -6.229 -2.184 3.685) 7.559 4.500 ( 6.229 -2.184 3.685) 7.559 4.672 ( -6.092 -4.045 -1.950) 7.568 4.672 ( 6.092 -4.045 -1.950) 7.568 4.745 ( -6.195 0.165 -2.154) 6.561 4.745 ( 6.195 0.165 -2.154) 6.561 4.996 ( -1.060 2.232 -0.248) 2.483 4.996 ( 1.060 2.232 -0.248) 2.483 5.098 ( -3.406 4.750 0.730) 5.890 5.098 ( 3.406 4.750 0.730) 5.890 5.144 ( -0.266 9.129 -0.065) 9.133 5.144 ( 0.266 9.129 -0.065) 9.133 5.337 ( -2.455 6.900 4.025) 8.357 5.337 ( 2.455 6.900 4.025) 8.357 5.469 ( -2.865 7.870 -0.546) 8.393 5.469 ( 2.865 7.870 -0.546) 8.393 5.896 ( -2.109 15.083 -10.571) 18.538 5.896 ( 2.109 15.083 -10.571) 18.538 6.127 ( -1.404 8.841 -3.002) 9.442 6.127 ( 1.404 8.841 -3.002) 9.442 6.313 ( -1.296 10.604 0.238) 10.686 6.313 ( 1.296 10.604 0.238) 10.686 6.444 ( -0.414 1.582 1.046) 1.941 6.444 ( 0.414 1.582 1.046) 1.941 6.988 ( -4.425 -0.972 1.443) 4.755 6.988 ( 4.425 -0.972 1.443) 4.755 7.103 ( -3.576 3.041 2.606) 5.369 7.103 ( 3.576 3.041 2.606) 5.369 7.232 ( -2.604 -3.355 2.530) 4.943 7.232 ( 2.604 -3.355 2.530) 4.943 7.272 ( -6.008 -9.433 1.685) 11.310 7.272 ( 6.008 -9.433 1.685) 11.311 7.528 ( -2.323 1.055 3.815) 4.589 7.528 ( 2.323 1.055 3.815) 4.589 7.577 ( -1.120 6.084 0.381) 6.198 7.577 ( 1.120 6.084 0.381) 6.198 7.621 ( -2.723 -1.176 -0.614) 3.029 7.621 ( 2.723 -1.176 -0.614) 3.029 7.657 ( -2.364 1.142 1.757) 3.159 7.657 ( 2.364 1.142 1.757) 3.159 7.818 ( -4.354 -2.668 -3.137) 5.993 7.818 ( 4.354 -2.668 -3.137) 5.993 7.903 ( -2.358 -2.560 0.243) 3.489 7.903 ( 2.358 -2.560 0.243) 3.489 8.109 ( -1.450 0.579 -0.232) 1.578 8.109 ( 1.450 0.579 -0.232) 1.578 8.243 ( -4.211 -2.119 -1.128) 4.847 8.243 ( 4.211 -2.119 -1.128) 4.847 8.379 ( -6.950 -1.012 5.826) 9.125 8.379 ( 6.950 -1.012 5.826) 9.125 8.614 ( -2.469 -0.899 -3.696) 4.535 8.614 ( 2.469 -0.899 -3.696) 4.535 9.059 ( -5.003 -3.078 -0.022) 5.874 9.059 ( 5.003 -3.078 -0.022) 5.874 9.228 ( -4.972 -3.180 -6.253) 8.598 9.228 ( 4.972 -3.180 -6.253) 8.598 9.404 ( -3.073 -3.704 -1.459) 5.029 9.404 ( 3.073 -3.704 -1.459) 5.029 9.622 ( -1.561 -11.521 -5.577) 12.894 9.622 ( 1.561 -11.521 -5.577) 12.894 10.071 ( -7.897 -9.051 9.793) 15.498 10.071 ( 7.897 -9.051 9.793) 15.498 10.342 ( -9.410 -7.428 -1.142) 12.043 10.342 ( 9.410 -7.428 -1.142) 12.043 ======================= Grid point 90 (37/63) ======================= q-point: ( 0.00 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.759 ( 0.000 4.565 0.005) 4.565 2.763 ( 0.000 6.907 -0.178) 6.910 2.830 ( 0.000 7.060 2.803) 7.596 2.966 ( 0.000 6.752 -2.891) 7.345 3.028 ( 0.000 6.791 1.605) 6.978 3.037 ( 0.000 5.387 1.608) 5.622 3.070 ( 0.000 4.815 1.138) 4.947 3.114 ( 0.000 4.229 -0.683) 4.284 3.316 ( 0.000 10.812 5.847) 12.292 3.480 ( 0.000 9.901 3.063) 10.364 3.632 ( 0.000 6.978 -9.799) 12.030 3.643 ( 0.000 10.062 -3.090) 10.525 3.773 ( 0.000 1.167 -2.753) 2.990 3.793 ( 0.000 13.048 -2.221) 13.235 3.803 ( 0.000 7.140 0.277) 7.145 3.932 ( 0.000 3.332 -3.587) 4.896 3.953 ( 0.000 3.721 3.626) 5.195 4.059 ( 0.000 11.787 -0.681) 11.806 4.090 ( 0.000 16.215 3.030) 16.496 4.091 ( 0.000 0.921 2.233) 2.415 4.233 ( 0.000 2.094 -2.713) 3.427 4.256 ( 0.000 2.622 -2.312) 3.496 4.401 ( 0.000 -11.655 8.645) 14.511 4.632 ( 0.000 -1.203 5.951) 6.071 4.701 ( 0.000 -2.534 -0.836) 2.669 4.802 ( 0.000 -8.413 -3.303) 9.038 4.918 ( 0.000 -3.404 -0.457) 3.434 5.025 ( 0.000 -7.171 -5.504) 9.040 5.059 ( 0.000 -4.147 -0.540) 4.182 5.107 ( 0.000 -7.536 -1.191) 7.630 5.194 ( 0.000 -0.169 2.577) 2.583 5.210 ( 0.000 -0.956 0.219) 0.981 5.480 ( 0.000 0.063 -1.160) 1.162 5.504 ( 0.000 -2.740 -2.296) 3.575 5.706 ( 0.000 10.515 4.840) 11.576 5.738 ( 0.000 28.709 4.513) 29.062 5.898 ( 0.000 -8.888 1.248) 8.975 5.905 ( 0.000 -16.897 1.318) 16.948 6.177 ( 0.000 -3.449 -6.318) 7.199 6.192 ( 0.000 15.650 -5.319) 16.530 6.296 ( 0.000 1.704 -0.581) 1.801 6.298 ( 0.000 -3.131 -0.590) 3.186 6.617 ( 0.000 11.686 -2.914) 12.044 6.633 ( 0.000 10.459 -3.795) 11.127 6.886 ( 0.000 2.938 4.466) 5.345 6.939 ( 0.000 0.215 0.624) 0.660 7.171 ( 0.000 4.806 2.487) 5.412 7.203 ( 0.000 -1.401 2.226) 2.630 7.277 ( 0.000 1.056 -1.938) 2.208 7.311 ( 0.000 -1.001 -1.051) 1.451 7.338 ( 0.000 -3.161 2.125) 3.809 7.354 ( 0.000 -3.007 5.380) 6.163 7.433 ( 0.000 4.152 3.520) 5.443 7.461 ( 0.000 0.383 -3.153) 3.176 7.513 ( 0.000 1.052 2.613) 2.817 7.552 ( 0.000 2.774 -0.752) 2.874 7.631 ( 0.000 -1.367 -2.994) 3.291 7.654 ( 0.000 2.814 1.757) 3.318 7.723 ( 0.000 1.817 2.883) 3.408 7.756 ( 0.000 8.376 -1.582) 8.524 7.764 ( 0.000 5.170 -0.582) 5.203 7.816 ( 0.000 2.850 2.418) 3.737 7.935 ( 0.000 2.819 4.567) 5.367 8.037 ( 0.000 -1.333 0.450) 1.407 8.043 ( 0.000 3.270 -1.312) 3.523 8.047 ( 0.000 5.403 -0.556) 5.432 8.212 ( 0.000 1.491 3.125) 3.462 8.316 ( 0.000 4.473 6.967) 8.279 8.340 ( 0.000 -1.720 -5.572) 5.832 8.596 ( 0.000 0.742 -1.627) 1.788 8.653 ( 0.000 -2.705 -3.848) 4.703 8.717 ( 0.000 2.400 -9.061) 9.373 8.925 ( 0.000 2.181 1.317) 2.548 9.006 ( 0.000 -6.970 -0.584) 6.994 9.094 ( 0.000 -1.945 2.308) 3.018 9.141 ( 0.000 1.550 0.767) 1.729 9.267 ( 0.000 -13.169 -2.689) 13.440 9.318 ( 0.000 -2.165 -4.485) 4.980 9.361 ( 0.000 -12.092 3.161) 12.498 9.562 ( 0.000 -9.249 -9.348) 13.150 9.804 ( 0.000 -3.934 -0.448) 3.960 9.816 ( 0.000 -6.619 -1.103) 6.710 10.114 ( 0.000 -12.364 9.793) 15.772 10.245 ( 0.000 -16.780 1.723) 16.868 ======================= Grid point 91 (38/63) ======================= q-point: ( 0.25 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.770 ( 1.141 5.882 0.097) 5.992 2.789 ( 1.970 4.940 -0.827) 5.382 2.848 ( 1.413 5.822 2.830) 6.626 2.961 ( -1.192 4.389 -1.856) 4.913 2.992 ( -2.120 7.588 0.676) 7.907 3.031 ( -0.543 7.165 -0.324) 7.193 3.047 ( -1.452 6.078 1.909) 6.534 3.098 ( -1.536 4.935 -0.650) 5.209 3.315 ( 0.302 10.854 4.443) 11.733 3.448 ( -5.153 8.574 -1.191) 10.074 3.543 ( -0.001 9.656 -2.180) 9.899 3.667 ( -4.598 5.709 1.037) 7.403 3.721 ( 1.151 12.245 -4.946) 13.257 3.774 ( -1.040 9.798 -1.393) 9.951 3.825 ( 0.953 6.454 2.634) 7.036 3.923 ( -1.892 7.461 0.442) 7.710 3.977 ( -1.877 7.987 3.179) 8.798 4.005 ( 0.239 2.430 -0.133) 2.445 4.095 ( 0.931 13.984 1.186) 14.065 4.149 ( 0.520 9.438 -2.170) 9.698 4.290 ( 5.602 -2.673 -1.652) 6.423 4.319 ( 6.363 -7.066 -5.582) 11.026 4.449 ( 2.608 -5.673 5.171) 8.107 4.593 ( -2.201 -4.403 3.593) 6.094 4.667 ( -2.613 -3.814 0.095) 4.625 4.790 ( -2.022 -6.638 -2.338) 7.322 4.952 ( 2.376 -3.209 -0.815) 4.075 5.009 ( -0.837 -4.798 -3.740) 6.141 5.067 ( 0.536 -2.972 -0.322) 3.037 5.115 ( 0.942 -5.948 -0.362) 6.033 5.178 ( -1.135 -1.122 2.390) 2.874 5.192 ( -2.051 -0.543 0.510) 2.183 5.438 ( -3.008 -0.832 -0.651) 3.188 5.458 ( -2.589 -1.961 -0.737) 3.330 5.722 ( 0.032 6.461 3.905) 7.550 5.729 ( -1.278 16.149 3.609) 16.597 5.966 ( 7.149 -5.947 0.757) 9.329 5.980 ( 6.886 -5.932 0.319) 9.094 6.188 ( 0.262 10.122 -6.310) 11.930 6.202 ( 0.410 10.620 -5.695) 12.057 6.417 ( 9.317 -1.433 0.942) 9.473 6.443 ( 9.875 1.143 -0.121) 9.942 6.592 ( -1.541 10.066 -1.723) 10.328 6.638 ( -0.309 10.714 -3.489) 11.272 6.870 ( 0.107 0.914 2.770) 2.919 6.955 ( 0.119 1.105 -0.891) 1.424 7.108 ( -5.563 -0.593 0.761) 5.646 7.134 ( -7.980 2.266 0.955) 8.350 7.214 ( -2.383 -4.231 1.287) 5.023 7.226 ( -4.049 0.383 1.897) 4.488 7.283 ( -3.034 -0.771 2.533) 4.027 7.333 ( -5.750 2.562 1.453) 6.461 7.423 ( 4.654 -1.791 4.605) 6.788 7.515 ( 2.185 1.409 1.882) 3.210 7.554 ( 3.104 2.394 -0.230) 3.927 7.616 ( 2.857 0.574 -0.304) 2.930 7.654 ( 0.490 1.280 -0.532) 1.470 7.671 ( 2.688 -0.570 0.029) 2.748 7.718 ( -0.595 3.337 3.783) 5.079 7.740 ( -0.910 5.006 1.326) 5.258 7.783 ( -0.831 4.012 -2.328) 4.712 7.799 ( 0.920 2.496 -3.204) 4.164 7.924 ( -2.512 5.013 0.626) 5.642 7.957 ( -1.312 2.518 1.415) 3.173 8.084 ( 3.156 -1.129 1.757) 3.784 8.107 ( -0.983 -0.402 1.275) 1.659 8.197 ( 0.007 4.173 -0.491) 4.202 8.282 ( -1.960 -3.309 1.563) 4.152 8.324 ( -1.029 4.123 1.423) 4.481 8.507 ( -6.613 0.053 2.178) 6.963 8.634 ( -1.315 0.146 -5.209) 5.374 8.670 ( -2.999 1.983 -4.847) 6.035 8.939 ( 2.425 -0.626 -1.484) 2.911 9.042 ( -1.019 -6.085 0.348) 6.179 9.078 ( 1.361 -3.231 -5.171) 6.248 9.195 ( 1.992 -3.674 -4.943) 6.473 9.280 ( -0.729 -3.636 1.626) 4.049 9.333 ( 4.721 -7.796 -0.617) 9.135 9.373 ( 0.339 -6.301 0.867) 6.369 9.516 ( -3.521 -7.013 -8.173) 11.331 9.802 ( 2.215 -5.369 4.162) 7.145 9.924 ( 4.705 -8.993 -0.818) 10.182 10.071 ( -1.882 -10.889 8.772) 14.109 10.230 ( -2.030 -15.011 0.174) 15.149 ======================= Grid point 92 (39/63) ======================= q-point: (-0.50 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.802 ( -1.348 4.807 0.305) 5.002 2.802 ( 1.348 4.807 0.305) 5.002 2.899 ( -3.605 4.081 -0.349) 5.456 2.899 ( 3.605 4.081 -0.349) 5.456 2.993 ( -2.373 7.717 1.074) 8.145 2.993 ( 2.373 7.717 1.074) 8.145 3.056 ( -2.014 7.192 -1.090) 7.548 3.056 ( 2.014 7.192 -1.090) 7.548 3.348 ( -3.016 9.589 0.587) 10.069 3.348 ( 3.016 9.589 0.587) 10.069 3.584 ( -2.810 8.482 1.516) 9.063 3.584 ( 2.810 8.482 1.516) 9.063 3.741 ( -1.510 14.879 -1.422) 15.023 3.741 ( 1.510 14.879 -1.422) 15.023 3.860 ( -2.305 2.259 3.759) 4.954 3.860 ( 2.305 2.259 3.759) 4.954 3.995 ( -1.424 6.978 -1.682) 7.318 3.995 ( 1.424 6.978 -1.682) 7.318 4.120 ( -1.673 12.807 -0.280) 12.919 4.120 ( 1.673 12.807 -0.280) 12.919 4.398 ( -3.435 -7.501 -1.165) 8.332 4.398 ( 3.435 -7.501 -1.165) 8.332 4.513 ( -5.996 -7.838 -2.819) 10.263 4.513 ( 5.996 -7.838 -2.819) 10.263 4.699 ( -5.461 -3.483 1.574) 6.665 4.699 ( 5.461 -3.483 1.574) 6.665 4.989 ( -1.087 -3.055 -2.535) 4.116 4.989 ( 1.087 -3.055 -2.535) 4.116 5.115 ( -3.403 -0.675 1.308) 3.707 5.115 ( 3.403 -0.675 1.308) 3.707 5.150 ( -1.151 -3.358 0.604) 3.601 5.150 ( 1.151 -3.358 0.604) 3.601 5.413 ( -0.944 -1.393 0.736) 1.837 5.413 ( 0.944 -1.393 0.736) 1.837 5.716 ( -0.151 6.147 2.375) 6.591 5.716 ( 0.151 6.147 2.375) 6.591 6.079 ( -0.956 -1.677 0.013) 1.930 6.079 ( 0.956 -1.677 0.013) 1.930 6.210 ( -0.682 11.487 -5.551) 12.777 6.210 ( 0.682 11.487 -5.551) 12.777 6.538 ( -0.435 8.561 0.748) 8.605 6.538 ( 0.435 8.561 0.748) 8.605 6.615 ( -1.381 9.276 -1.211) 9.456 6.615 ( 1.381 9.276 -1.211) 9.456 6.949 ( -2.584 -9.879 0.497) 10.223 6.949 ( 2.584 -9.879 0.497) 10.223 6.983 ( -2.219 0.667 -1.427) 2.722 6.983 ( 2.219 0.667 -1.427) 2.722 7.183 ( -1.866 4.412 3.028) 5.667 7.183 ( 1.866 4.412 3.028) 5.667 7.250 ( -1.507 -1.279 2.405) 3.113 7.250 ( 1.507 -1.279 2.405) 3.113 7.517 ( -2.709 -0.802 4.068) 4.952 7.517 ( 2.709 -0.802 4.068) 4.952 7.616 ( -2.355 1.597 -0.006) 2.845 7.616 ( 2.355 1.597 -0.006) 2.845 7.687 ( -2.606 1.325 0.805) 3.032 7.687 ( 2.606 1.325 0.805) 3.032 7.721 ( -0.556 4.414 1.713) 4.767 7.721 ( 0.556 4.414 1.713) 4.767 7.790 ( -3.073 0.283 -4.167) 5.185 7.790 ( 3.073 0.283 -4.167) 5.185 7.920 ( -2.247 3.740 0.244) 4.370 7.920 ( 2.247 3.740 0.244) 4.370 8.090 ( -1.137 -2.284 1.803) 3.124 8.090 ( 1.137 -2.284 1.803) 3.124 8.235 ( -2.584 -0.273 -2.980) 3.954 8.235 ( 2.584 -0.273 -2.980) 3.954 8.364 ( -5.050 2.604 5.807) 8.124 8.364 ( 5.050 2.604 5.807) 8.124 8.628 ( -0.882 1.889 -4.079) 4.581 8.628 ( 0.882 1.889 -4.079) 4.581 8.995 ( -2.500 -3.603 -0.559) 4.421 8.995 ( 2.500 -3.603 -0.559) 4.421 9.143 ( -3.894 -6.461 -8.489) 11.356 9.143 ( 3.894 -6.461 -8.489) 11.356 9.341 ( -3.128 -2.202 1.574) 4.136 9.341 ( 3.128 -2.202 1.574) 4.136 9.435 ( -3.929 -5.391 -3.776) 7.665 9.435 ( 3.929 -5.391 -3.776) 7.665 9.888 ( -5.021 -8.692 8.052) 12.868 9.888 ( 5.021 -8.692 8.052) 12.868 10.144 ( -5.623 -11.589 -0.678) 12.899 10.144 ( 5.623 -11.589 -0.678) 12.899 ======================= Grid point 95 (40/63) ======================= q-point: ( 0.00 0.46 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.821 ( 0.000 1.752 0.229) 1.767 2.832 ( 0.000 0.896 -0.222) 0.923 2.928 ( 0.000 3.482 0.716) 3.555 2.989 ( 0.000 -2.052 -1.913) 2.806 3.123 ( 0.000 2.421 0.716) 2.524 3.129 ( 0.000 2.079 0.594) 2.162 3.145 ( 0.000 2.374 1.089) 2.612 3.162 ( 0.000 0.705 0.184) 0.729 3.555 ( 0.000 11.944 5.771) 13.265 3.653 ( 0.000 6.455 2.257) 6.839 3.723 ( 0.000 -0.515 -2.270) 2.328 3.758 ( 0.000 -2.533 0.420) 2.568 3.846 ( 0.000 7.468 -1.956) 7.720 3.935 ( 0.000 6.883 -0.185) 6.885 3.959 ( 0.000 -2.149 -2.289) 3.140 4.009 ( 0.000 -1.406 1.660) 2.175 4.020 ( 0.000 2.098 -0.229) 2.110 4.075 ( 0.000 1.684 -5.677) 5.922 4.169 ( 0.000 5.272 2.108) 5.678 4.218 ( 0.000 0.812 2.802) 2.917 4.231 ( 0.000 0.290 0.317) 0.429 4.389 ( 0.000 0.298 -8.553) 8.558 4.444 ( 0.000 10.872 2.229) 11.098 4.532 ( 0.000 -3.936 -2.411) 4.616 4.642 ( 0.000 -1.249 -3.924) 4.118 4.735 ( 0.000 -11.105 -4.627) 12.030 4.880 ( 0.000 5.525 7.215) 9.088 4.909 ( 0.000 4.477 4.940) 6.667 5.025 ( 0.000 1.547 0.324) 1.581 5.032 ( 0.000 -1.081 -0.182) 1.096 5.163 ( 0.000 -1.801 2.618) 3.177 5.214 ( 0.000 1.258 -0.935) 1.568 5.386 ( 0.000 -7.963 0.825) 8.005 5.437 ( 0.000 -20.011 2.708) 20.193 5.473 ( 0.000 0.391 -2.169) 2.204 5.587 ( 0.000 -12.868 -3.262) 13.275 5.927 ( 0.000 7.960 3.271) 8.606 6.072 ( 0.000 -5.583 0.182) 5.585 6.163 ( 0.000 7.772 -3.562) 8.550 6.260 ( 0.000 -3.099 -3.989) 5.052 6.423 ( 0.000 14.149 2.390) 14.349 6.517 ( 0.000 11.124 -2.374) 11.374 6.698 ( 0.000 -2.665 1.148) 2.902 6.735 ( 0.000 -1.786 -0.865) 1.984 6.944 ( 0.000 3.726 2.626) 4.558 6.968 ( 0.000 2.243 1.581) 2.744 7.081 ( 0.000 -5.323 3.714) 6.490 7.089 ( 0.000 -6.486 2.831) 7.077 7.285 ( 0.000 0.907 0.412) 0.997 7.314 ( 0.000 -1.132 2.740) 2.965 7.391 ( 0.000 3.433 -3.750) 5.084 7.414 ( 0.000 2.499 -2.540) 3.563 7.510 ( 0.000 3.180 -1.339) 3.450 7.532 ( 0.000 1.842 1.500) 2.375 7.544 ( 0.000 4.732 2.088) 5.172 7.593 ( 0.000 0.255 -0.981) 1.014 7.605 ( 0.000 -0.704 -2.759) 2.847 7.658 ( 0.000 -3.427 2.065) 4.001 7.760 ( 0.000 2.795 -0.250) 2.806 7.812 ( 0.000 -1.506 -0.530) 1.597 7.895 ( 0.000 6.439 6.967) 9.486 7.943 ( 0.000 7.256 -0.669) 7.286 7.991 ( 0.000 1.857 3.819) 4.247 8.016 ( 0.000 -2.125 4.583) 5.052 8.096 ( 0.000 3.434 0.739) 3.512 8.150 ( 0.000 3.792 -4.766) 6.091 8.225 ( 0.000 -0.942 -1.014) 1.384 8.262 ( 0.000 -6.613 -2.269) 6.992 8.496 ( 0.000 12.058 0.408) 12.065 8.671 ( 0.000 2.967 -7.953) 8.489 8.690 ( 0.000 7.270 -0.747) 7.308 8.745 ( 0.000 -1.704 -2.359) 2.910 8.849 ( 0.000 -6.200 -2.638) 6.738 8.885 ( 0.000 -0.089 -5.169) 5.170 8.977 ( 0.000 -13.820 1.524) 13.904 9.034 ( 0.000 -6.597 0.575) 6.622 9.187 ( 0.000 0.876 1.410) 1.660 9.256 ( 0.000 -4.827 -5.768) 7.521 9.315 ( 0.000 7.587 4.634) 8.890 9.426 ( 0.000 -3.049 0.217) 3.057 9.736 ( 0.000 0.690 -0.318) 0.760 9.744 ( 0.000 -0.562 -0.455) 0.722 9.863 ( 0.000 -10.361 5.069) 11.534 9.916 ( 0.000 -13.876 2.031) 14.024 ======================= Grid point 96 (41/63) ======================= q-point: ( 0.25 0.46 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.842 ( 1.694 2.059 0.148) 2.671 2.854 ( 1.916 1.167 -0.338) 2.269 2.923 ( -0.639 2.606 0.866) 2.820 2.973 ( -1.617 -1.818 -1.389) 2.802 3.104 ( -1.015 3.203 0.877) 3.473 3.123 ( -0.271 1.542 0.242) 1.584 3.132 ( -1.128 2.461 1.101) 2.923 3.152 ( -0.924 0.641 0.184) 1.140 3.565 ( 0.547 12.687 5.058) 13.669 3.613 ( -3.116 6.521 1.517) 7.385 3.679 ( -0.401 1.263 0.956) 1.634 3.763 ( -2.394 -0.738 2.993) 3.904 3.882 ( 0.428 5.927 -1.899) 6.238 3.907 ( 3.151 2.941 -1.031) 4.432 3.996 ( -3.017 5.500 0.753) 6.318 4.031 ( 2.682 0.668 -6.788) 7.329 4.044 ( 1.780 1.717 -0.201) 2.481 4.105 ( 3.475 -6.319 -4.189) 8.340 4.128 ( -1.489 10.013 0.323) 10.129 4.216 ( 2.996 -0.247 1.535) 3.375 4.284 ( 2.763 -1.599 -0.991) 3.342 4.342 ( -4.696 2.666 -8.358) 9.950 4.439 ( -3.587 2.283 -1.510) 4.512 4.492 ( -3.668 -6.841 -2.157) 8.057 4.629 ( 2.746 5.763 3.994) 7.530 4.754 ( 0.052 -2.353 -0.720) 2.461 4.872 ( -0.355 -0.762 6.054) 6.112 4.913 ( -0.609 -0.685 3.961) 4.066 5.025 ( 0.999 -0.503 -0.007) 1.118 5.041 ( 1.404 -1.934 -0.126) 2.393 5.141 ( -2.066 -1.600 2.209) 3.422 5.185 ( -3.404 -1.962 -0.048) 3.930 5.351 ( 0.621 -2.502 1.538) 3.002 5.453 ( -1.685 1.566 -2.268) 3.230 5.500 ( 2.724 -14.759 -0.100) 15.009 5.588 ( -0.439 -12.264 -3.327) 12.715 6.050 ( 9.334 7.995 2.160) 12.478 6.182 ( 4.317 7.145 -3.253) 8.959 6.211 ( 7.152 -4.563 0.606) 8.505 6.292 ( 2.234 -2.349 -2.359) 4.009 6.519 ( 7.936 9.408 0.835) 12.336 6.550 ( 3.563 10.513 -0.522) 11.112 6.702 ( -0.141 -0.374 0.501) 0.641 6.726 ( 0.048 -1.996 0.076) 1.998 6.914 ( -1.626 3.867 1.277) 4.385 6.979 ( -0.672 -0.419 -0.377) 0.877 7.042 ( -3.431 -2.966 2.036) 4.971 7.073 ( -3.320 -4.985 1.115) 6.092 7.241 ( -4.695 3.439 0.045) 5.820 7.265 ( -2.979 0.704 0.356) 3.081 7.311 ( -3.917 2.865 2.684) 5.546 7.354 ( -2.815 -1.385 1.606) 3.525 7.495 ( 0.212 7.099 1.448) 7.249 7.567 ( 0.681 3.197 1.803) 3.733 7.594 ( 3.183 -1.502 -1.755) 3.933 7.608 ( 1.651 1.546 -0.792) 2.396 7.640 ( 1.468 -2.524 0.485) 2.960 7.666 ( 1.437 -2.417 -1.026) 2.993 7.750 ( -1.116 2.062 -0.802) 2.478 7.797 ( -1.819 -1.549 -0.346) 2.414 7.868 ( -1.014 7.705 3.568) 8.551 7.916 ( -1.965 6.956 -0.468) 7.243 7.989 ( -0.230 0.898 4.638) 4.730 8.023 ( -0.648 -4.844 4.239) 6.470 8.071 ( -2.935 5.668 -1.495) 6.555 8.102 ( -2.659 1.075 -0.037) 2.869 8.186 ( -3.652 -5.299 -2.847) 7.038 8.206 ( -3.407 -4.888 -2.106) 6.320 8.499 ( 1.006 12.568 0.833) 12.636 8.633 ( -3.108 10.739 -3.731) 11.786 8.679 ( -0.059 2.722 -4.076) 4.901 8.724 ( -1.460 1.966 -2.858) 3.763 8.867 ( 1.323 -7.476 -2.380) 7.957 8.886 ( 0.311 -3.828 -4.654) 6.035 8.933 ( -1.629 -9.729 -0.866) 9.903 9.004 ( -3.080 -11.454 -3.915) 12.490 9.269 ( 5.788 1.230 3.070) 6.666 9.313 ( 3.446 -1.219 -1.231) 3.857 9.336 ( 1.590 5.338 3.920) 6.811 9.436 ( 0.165 -2.148 0.613) 2.240 9.741 ( 0.964 1.300 1.173) 1.999 9.779 ( 1.370 -2.580 0.429) 2.952 9.851 ( 0.420 -9.034 3.450) 9.679 9.927 ( 0.086 -13.418 0.482) 13.427 ======================= Grid point 97 (42/63) ======================= q-point: (-0.50 0.46 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.880 ( -1.170 3.026 -0.235) 3.253 2.880 ( 1.170 3.026 -0.235) 3.253 2.924 ( -2.206 -0.991 0.030) 2.419 2.924 ( 2.206 -0.991 0.030) 2.419 3.104 ( -1.006 3.215 1.090) 3.541 3.104 ( 1.006 3.215 1.090) 3.541 3.130 ( -0.851 0.805 0.138) 1.179 3.130 ( 0.851 0.805 0.138) 1.179 3.572 ( -0.589 10.541 3.252) 11.047 3.572 ( 0.589 10.541 3.252) 11.047 3.703 ( -2.270 -0.127 3.332) 4.034 3.703 ( 2.270 -0.127 3.332) 4.034 3.902 ( -2.518 5.825 -0.508) 6.366 3.902 ( 2.518 5.825 -0.508) 6.366 4.018 ( -3.535 5.970 -5.255) 8.703 4.018 ( 3.535 5.970 -5.255) 8.703 4.122 ( -0.879 0.030 0.110) 0.886 4.122 ( 0.879 0.030 0.110) 0.886 4.167 ( -8.013 1.225 -6.480) 10.378 4.167 ( 8.013 1.225 -6.480) 10.378 4.350 ( -4.531 -2.263 -0.920) 5.148 4.350 ( 4.531 -2.263 -0.920) 5.148 4.374 ( -6.399 -3.981 -2.117) 7.828 4.374 ( 6.399 -3.981 -2.117) 7.828 4.713 ( -3.537 7.143 6.360) 10.197 4.713 ( 3.537 7.143 6.360) 10.197 4.884 ( -1.390 -6.974 1.748) 7.323 4.884 ( 1.390 -6.974 1.748) 7.323 5.077 ( -3.115 -1.129 0.820) 3.413 5.077 ( 3.115 -1.129 0.820) 3.413 5.101 ( -3.443 -2.508 1.382) 4.478 5.101 ( 3.443 -2.508 1.382) 4.478 5.399 ( -2.935 2.368 -1.135) 3.938 5.399 ( 2.935 2.368 -1.135) 3.938 5.555 ( -2.339 -12.300 -2.325) 12.735 5.555 ( 2.339 -12.300 -2.325) 12.735 6.208 ( -2.946 7.920 0.500) 8.465 6.208 ( 2.946 7.920 0.500) 8.465 6.320 ( -1.098 -1.932 -1.973) 2.972 6.320 ( 1.098 -1.932 -1.973) 2.972 6.647 ( -0.114 5.184 1.778) 5.481 6.647 ( 0.114 5.184 1.778) 5.481 6.715 ( -2.352 0.348 1.424) 2.771 6.715 ( 2.352 0.348 1.424) 2.771 6.911 ( -3.649 3.317 -1.233) 5.083 6.911 ( 3.649 3.317 -1.233) 5.083 6.979 ( -2.467 -2.360 -3.308) 4.754 6.979 ( 2.467 -2.360 -3.308) 4.754 7.232 ( -2.840 1.979 3.161) 4.688 7.232 ( 2.840 1.979 3.161) 4.688 7.262 ( -3.604 0.332 3.486) 5.025 7.262 ( 3.604 0.332 3.486) 5.025 7.551 ( -2.545 4.285 1.943) 5.349 7.551 ( 2.545 4.285 1.943) 5.349 7.633 ( -1.452 -1.476 1.381) 2.488 7.633 ( 1.452 -1.476 1.381) 2.488 7.703 ( -3.120 0.338 -1.320) 3.405 7.703 ( 3.120 0.338 -1.320) 3.405 7.714 ( -2.529 -1.643 -1.585) 3.407 7.714 ( 2.529 -1.643 -1.585) 3.407 7.880 ( -1.303 6.225 0.084) 6.360 7.880 ( 1.303 6.225 0.084) 6.360 7.987 ( -1.651 -1.504 2.500) 3.352 7.987 ( 1.651 -1.504 2.500) 3.352 8.044 ( -1.289 1.763 1.107) 2.448 8.044 ( 1.289 1.763 1.107) 2.449 8.153 ( -1.001 -6.198 -1.846) 6.544 8.153 ( 1.001 -6.198 -1.846) 6.544 8.556 ( -3.682 13.298 -0.859) 13.825 8.556 ( 3.682 13.298 -0.859) 13.825 8.693 ( -1.236 3.199 -3.818) 5.132 8.693 ( 1.236 3.199 -3.818) 5.132 8.889 ( -0.545 -6.105 -2.719) 6.705 8.889 ( 0.545 -6.105 -2.719) 6.705 8.940 ( -2.309 -11.221 -4.797) 12.420 8.940 ( 2.309 -11.221 -4.797) 12.420 9.341 ( -0.798 2.951 3.291) 4.492 9.341 ( 0.798 2.951 3.291) 4.492 9.404 ( -3.268 -1.081 1.412) 3.721 9.404 ( 3.268 -1.081 1.412) 3.721 9.769 ( -1.348 -0.410 2.874) 3.201 9.769 ( 1.348 -0.410 2.874) 3.201 9.900 ( -2.525 -11.061 -0.543) 11.359 9.900 ( 2.525 -11.061 -0.543) 11.359 ======================= Grid point 130 (43/63) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.147 ( 0.000 0.000 -29.136) 29.136 1.147 ( 0.000 0.000 29.136) 29.136 1.322 ( 0.000 0.000 -32.796) 32.796 1.322 ( 0.000 0.000 32.796) 32.796 2.149 ( 0.000 0.000 -45.810) 45.810 2.149 ( 0.000 0.000 45.810) 45.810 2.368 ( 0.000 0.000 -3.672) 3.672 2.368 ( 0.000 0.000 3.672) 3.672 2.627 ( 0.000 0.000 -9.747) 9.747 2.627 ( 0.000 0.000 9.747) 9.747 2.720 ( 0.000 0.000 -2.451) 2.451 2.720 ( 0.000 0.000 2.451) 2.451 2.805 ( 0.000 0.000 -0.918) 0.918 2.805 ( 0.000 0.000 0.918) 0.918 3.081 ( 0.000 0.000 -3.512) 3.512 3.081 ( 0.000 0.000 3.512) 3.512 3.194 ( 0.000 0.000 -6.015) 6.015 3.194 ( 0.000 0.000 6.015) 6.015 3.435 ( 0.000 0.000 -5.177) 5.177 3.435 ( 0.000 0.000 5.177) 5.177 3.619 ( 0.000 0.000 -4.944) 4.944 3.619 ( 0.000 0.000 4.944) 4.944 3.714 ( 0.000 0.000 -4.900) 4.900 3.714 ( 0.000 0.000 4.900) 4.900 4.009 ( 0.000 0.000 -8.232) 8.232 4.009 ( 0.000 0.000 8.232) 8.232 4.247 ( 0.000 0.000 -9.259) 9.259 4.247 ( 0.000 0.000 9.259) 9.259 4.699 ( 0.000 0.000 -5.707) 5.707 4.699 ( 0.000 0.000 5.707) 5.707 4.958 ( 0.000 0.000 -13.381) 13.381 4.958 ( 0.000 0.000 13.381) 13.381 5.408 ( 0.000 0.000 -0.948) 0.948 5.408 ( 0.000 0.000 0.948) 0.948 5.529 ( 0.000 0.000 -0.987) 0.987 5.529 ( 0.000 0.000 0.987) 0.987 5.850 ( 0.000 0.000 -1.687) 1.687 5.850 ( 0.000 0.000 1.687) 1.687 6.236 ( 0.000 0.000 -10.528) 10.528 6.236 ( 0.000 0.000 10.528) 10.528 6.388 ( 0.000 0.000 -1.018) 1.018 6.388 ( 0.000 0.000 1.018) 1.018 6.489 ( 0.000 0.000 -1.003) 1.003 6.489 ( 0.000 0.000 1.003) 1.003 6.540 ( 0.000 0.000 -10.184) 10.184 6.540 ( 0.000 0.000 10.184) 10.184 6.689 ( 0.000 0.000 -1.682) 1.682 6.689 ( 0.000 0.000 1.682) 1.682 6.830 ( 0.000 0.000 -0.192) 0.192 6.830 ( 0.000 0.000 0.192) 0.192 6.896 ( 0.000 0.000 -3.173) 3.173 6.896 ( 0.000 0.000 3.173) 3.173 6.977 ( 0.000 0.000 -1.237) 1.237 6.977 ( 0.000 0.000 1.237) 1.237 7.110 ( 0.000 0.000 -1.351) 1.351 7.110 ( 0.000 0.000 1.351) 1.351 7.215 ( 0.000 0.000 -0.887) 0.887 7.215 ( 0.000 0.000 0.887) 0.887 7.256 ( 0.000 0.000 -0.730) 0.730 7.256 ( 0.000 0.000 0.730) 0.730 7.355 ( 0.000 0.000 -2.675) 2.675 7.355 ( 0.000 0.000 2.675) 2.675 7.578 ( 0.000 0.000 -6.554) 6.554 7.578 ( 0.000 0.000 6.554) 6.554 7.857 ( 0.000 0.000 -2.440) 2.440 7.857 ( 0.000 0.000 2.440) 2.440 8.158 ( 0.000 0.000 -4.160) 4.160 8.158 ( 0.000 0.000 4.160) 4.160 8.658 ( 0.000 0.000 -1.083) 1.083 8.658 ( 0.000 0.000 1.083) 1.083 8.848 ( 0.000 0.000 -7.681) 7.681 8.848 ( 0.000 0.000 7.681) 7.681 9.405 ( 0.000 0.000 -6.685) 6.685 9.405 ( 0.000 0.000 6.685) 6.685 9.725 ( 0.000 0.000 -11.853) 11.853 9.725 ( 0.000 0.000 11.853) 11.853 10.260 ( 0.000 0.000 -9.927) 9.927 10.260 ( 0.000 0.000 9.927) 9.927 10.386 ( 0.000 0.000 -10.521) 10.521 10.386 ( 0.000 0.000 10.521) 10.521 10.465 ( 0.000 0.000 -3.767) 3.767 10.465 ( 0.000 0.000 3.767) 3.767 11.497 ( 0.000 0.000 -11.278) 11.278 11.497 ( 0.000 0.000 11.278) 11.278 ======================= Grid point 132 (44/63) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.319 ( 14.871 0.000 -21.187) 25.886 1.319 ( 14.871 0.000 21.187) 25.886 1.487 ( 13.995 0.000 -27.691) 31.027 1.487 ( 13.995 0.000 27.691) 31.027 2.131 ( -14.358 0.000 -5.462) 15.362 2.131 ( -14.358 0.000 5.462) 15.362 2.328 ( -18.667 0.000 -12.337) 22.375 2.328 ( -18.667 0.000 12.337) 22.375 2.464 ( 20.402 0.000 -42.032) 46.722 2.464 ( 20.402 0.000 42.032) 46.722 2.733 ( 1.808 0.000 -4.254) 4.622 2.733 ( 1.808 0.000 4.254) 4.622 2.972 ( 7.052 0.000 -4.397) 8.310 2.972 ( 7.052 0.000 4.397) 8.310 3.093 ( 0.742 0.000 -2.923) 3.015 3.093 ( 0.742 0.000 2.923) 3.015 3.198 ( -0.068 0.000 -5.870) 5.870 3.198 ( -0.068 0.000 5.870) 5.870 3.474 ( 3.786 0.000 -3.234) 4.979 3.474 ( 3.786 0.000 3.234) 4.979 3.629 ( -2.475 0.000 -5.869) 6.370 3.629 ( -2.475 0.000 5.869) 6.370 3.679 ( -3.156 0.000 -4.614) 5.590 3.679 ( -3.156 0.000 4.614) 5.590 3.934 ( -18.271 0.000 -14.264) 23.180 3.934 ( -18.271 0.000 14.264) 23.180 4.020 ( -3.206 0.000 -6.135) 6.922 4.020 ( -3.206 0.000 6.135) 6.922 4.752 ( 4.976 0.000 -4.605) 6.779 4.752 ( 4.976 0.000 4.605) 6.779 5.032 ( 1.990 0.000 -9.773) 9.973 5.032 ( 1.990 0.000 9.773) 9.973 5.217 ( -7.140 0.000 -4.292) 8.331 5.217 ( -7.140 0.000 4.292) 8.331 5.492 ( -8.259 0.000 -4.460) 9.386 5.492 ( -8.259 0.000 4.460) 9.386 5.920 ( 6.259 0.000 -2.422) 6.711 5.920 ( 6.259 0.000 2.422) 6.711 6.230 ( -2.067 0.000 -14.775) 14.919 6.230 ( -2.067 0.000 14.775) 14.919 6.399 ( 0.826 0.000 -0.794) 1.146 6.399 ( 0.826 0.000 0.794) 1.146 6.482 ( -0.526 0.000 -0.761) 0.925 6.482 ( -0.526 0.000 0.761) 0.925 6.550 ( 3.749 0.000 -6.080) 7.143 6.550 ( 3.749 0.000 6.080) 7.143 6.694 ( 0.360 0.000 -1.316) 1.364 6.694 ( 0.360 0.000 1.316) 1.364 6.820 ( -0.818 0.000 -0.699) 1.076 6.820 ( -0.818 0.000 0.699) 1.076 6.848 ( -3.779 0.000 -3.551) 5.185 6.848 ( -3.779 0.000 3.551) 5.185 6.977 ( 0.054 0.000 -1.035) 1.037 6.977 ( 0.054 0.000 1.035) 1.037 7.114 ( 0.255 0.000 -0.898) 0.933 7.114 ( 0.255 0.000 0.898) 0.933 7.215 ( 0.064 0.000 -0.774) 0.776 7.215 ( 0.064 0.000 0.774) 0.776 7.254 ( -0.138 0.000 -0.614) 0.629 7.254 ( -0.138 0.000 0.614) 0.629 7.422 ( 3.982 0.000 -2.833) 4.887 7.422 ( 3.982 0.000 2.833) 4.887 7.613 ( -1.840 0.000 -4.312) 4.688 7.613 ( -1.840 0.000 4.312) 4.688 8.040 ( 17.785 0.000 -8.353) 19.649 8.040 ( 17.785 0.000 8.353) 19.649 8.229 ( 5.388 0.000 -4.941) 7.311 8.229 ( 5.388 0.000 4.941) 7.311 8.665 ( 0.059 0.000 -2.397) 2.398 8.665 ( 0.059 0.000 2.397) 2.398 8.926 ( 5.668 0.000 -2.203) 6.081 8.926 ( 5.668 0.000 2.203) 6.081 9.292 ( -9.254 0.000 -2.923) 9.705 9.292 ( -9.254 0.000 2.923) 9.705 9.514 ( -13.343 0.000 -6.121) 14.680 9.514 ( -13.343 0.000 6.121) 14.680 10.199 ( -2.928 0.000 -6.337) 6.981 10.199 ( -2.928 0.000 6.337) 6.981 10.380 ( -3.338 0.000 -7.944) 8.617 10.380 ( -3.338 0.000 7.944) 8.617 10.657 ( 14.642 0.000 -4.912) 15.444 10.657 ( 14.642 0.000 4.912) 15.444 11.332 ( -12.405 0.000 -3.884) 12.999 11.332 ( -12.405 0.000 3.884) 12.999 ======================= Grid point 134 (45/63) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.720 ( -0.000 0.000 -0.000) 0.000 1.720 ( -0.000 0.000 0.000) 0.000 1.726 ( 0.000 0.000 -0.000) 0.000 1.726 ( 0.000 0.000 0.000) 0.000 1.797 ( 0.000 0.000 -0.000) 0.000 1.797 ( 0.000 0.000 0.000) 0.000 1.973 ( -0.000 0.000 -0.000) 0.000 1.973 ( -0.000 0.000 0.000) 0.000 2.705 ( 0.000 0.000 -0.000) 0.000 2.705 ( 0.000 0.000 0.000) 0.000 2.997 ( -0.000 0.000 -0.000) 0.000 2.997 ( -0.000 0.000 0.000) 0.000 3.053 ( 0.000 0.000 -0.000) 0.000 3.053 ( 0.000 0.000 0.000) 0.000 3.088 ( 0.000 0.000 -0.000) 0.000 3.088 ( 0.000 0.000 0.000) 0.000 3.190 ( 0.000 0.000 -0.000) 0.000 3.190 ( 0.000 0.000 0.000) 0.000 3.314 ( 0.000 0.000 -0.000) 0.000 3.314 ( 0.000 0.000 0.000) 0.000 3.574 ( 0.000 0.000 -0.000) 0.000 3.574 ( 0.000 0.000 0.000) 0.000 3.592 ( -0.000 0.000 -0.000) 0.000 3.592 ( -0.000 0.000 0.000) 0.000 3.778 ( 0.000 0.000 -0.000) 0.000 3.778 ( 0.000 0.000 0.000) 0.000 3.992 ( 0.000 0.000 0.000) 0.000 3.992 ( 0.000 0.000 0.000) 0.000 4.862 ( 0.000 0.000 -0.000) 0.000 4.862 ( 0.000 0.000 0.000) 0.000 4.960 ( 0.000 0.000 0.000) 0.000 4.960 ( 0.000 0.000 0.000) 0.000 5.230 ( -0.000 0.000 0.000) 0.000 5.230 ( 0.000 0.000 0.000) 0.000 5.330 ( 0.000 0.000 0.000) 0.000 5.330 ( 0.000 0.000 0.000) 0.000 6.017 ( 0.000 0.000 0.000) 0.000 6.017 ( 0.000 0.000 0.000) 0.000 6.181 ( -0.000 0.000 0.000) 0.000 6.181 ( 0.000 0.000 0.000) 0.000 6.412 ( 0.000 0.000 0.000) 0.000 6.412 ( 0.000 0.000 0.000) 0.000 6.474 ( 0.000 0.000 -0.000) 0.000 6.474 ( 0.000 0.000 0.000) 0.000 6.636 ( 0.000 0.000 0.000) 0.000 6.636 ( 0.000 0.000 0.000) 0.000 6.699 ( 0.000 0.000 -0.000) 0.000 6.699 ( 0.000 0.000 0.000) 0.000 6.779 ( 0.000 0.000 0.000) 0.000 6.779 ( 0.000 0.000 0.000) 0.000 6.808 ( 0.000 0.000 -0.000) 0.000 6.808 ( 0.000 0.000 0.000) 0.000 6.978 ( 0.000 0.000 -0.000) 0.000 6.978 ( 0.000 0.000 0.000) 0.000 7.117 ( 0.000 0.000 -0.000) 0.000 7.117 ( 0.000 0.000 0.000) 0.000 7.216 ( 0.000 0.000 -0.000) 0.000 7.216 ( 0.000 0.000 0.000) 0.000 7.252 ( 0.000 0.000 0.000) 0.000 7.252 ( 0.000 0.000 0.000) 0.000 7.473 ( 0.000 0.000 0.000) 0.000 7.473 ( 0.000 0.000 0.000) 0.000 7.571 ( 0.000 0.000 -0.000) 0.000 7.571 ( 0.000 0.000 0.000) 0.000 8.252 ( 0.000 0.000 0.000) 0.000 8.252 ( 0.000 0.000 0.000) 0.000 8.399 ( 0.000 0.000 0.000) 0.000 8.399 ( 0.000 0.000 0.000) 0.000 8.656 ( 0.000 0.000 0.000) 0.000 8.656 ( -0.000 0.000 0.000) 0.000 8.929 ( -0.000 0.000 -0.000) 0.000 8.929 ( 0.000 0.000 0.000) 0.000 9.255 ( -0.000 0.000 0.000) 0.000 9.255 ( 0.000 0.000 -0.000) 0.000 9.281 ( -0.000 0.000 0.000) 0.000 9.281 ( 0.000 0.000 0.000) 0.000 10.161 ( 0.000 0.000 0.000) 0.000 10.161 ( 0.000 0.000 0.000) 0.000 10.332 ( 0.000 0.000 0.000) 0.000 10.332 ( 0.000 0.000 0.000) 0.000 10.908 ( 0.000 0.000 0.000) 0.000 10.908 ( 0.000 0.000 0.000) 0.000 11.105 ( 0.000 0.000 0.000) 0.000 11.105 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 140 (46/63) ======================= q-point: ( 0.00 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.314 ( 0.000 15.098 -21.568) 26.327 1.314 ( 0.000 15.098 21.568) 26.327 1.468 ( 0.000 12.812 -26.749) 29.659 1.468 ( 0.000 12.812 26.749) 29.659 2.382 ( 0.000 3.680 -6.547) 7.511 2.382 ( 0.000 3.680 6.547) 7.511 2.464 ( 0.000 26.367 -31.504) 41.082 2.464 ( 0.000 26.367 31.504) 41.082 2.672 ( 0.000 2.377 -1.330) 2.724 2.672 ( 0.000 2.377 1.330) 2.724 2.824 ( 0.000 10.185 -7.471) 12.631 2.824 ( 0.000 10.185 7.471) 12.631 2.915 ( 0.000 8.253 -0.801) 8.291 2.915 ( 0.000 8.253 0.801) 8.291 3.135 ( 0.000 6.771 -0.144) 6.773 3.135 ( 0.000 6.771 0.144) 6.773 3.246 ( 0.000 5.430 -3.023) 6.214 3.246 ( 0.000 5.430 3.023) 6.214 3.552 ( 0.000 9.203 -4.103) 10.076 3.552 ( 0.000 9.203 4.103) 10.076 3.776 ( 0.000 14.415 -0.383) 14.420 3.776 ( 0.000 14.415 0.383) 14.420 3.820 ( 0.000 8.717 -7.055) 11.214 3.820 ( 0.000 8.717 7.055) 11.214 4.015 ( 0.000 3.399 -9.036) 9.655 4.015 ( 0.000 3.399 9.036) 9.655 4.334 ( 0.000 8.623 -8.502) 12.109 4.334 ( 0.000 8.623 8.502) 12.109 4.662 ( 0.000 -1.740 -3.852) 4.227 4.662 ( 0.000 -1.740 3.852) 4.227 4.960 ( 0.000 0.667 -12.189) 12.207 4.960 ( 0.000 0.667 12.189) 12.207 5.356 ( 0.000 -4.333 -0.259) 4.341 5.356 ( 0.000 -4.333 0.259) 4.341 5.490 ( 0.000 -3.538 -2.192) 4.162 5.490 ( 0.000 -3.538 2.192) 4.162 5.710 ( 0.000 -8.854 -3.751) 9.616 5.710 ( 0.000 -8.854 3.751) 9.616 6.088 ( 0.000 -8.037 -8.273) 11.534 6.088 ( 0.000 -8.037 8.273) 11.534 6.393 ( 0.000 -4.603 -3.075) 5.536 6.393 ( 0.000 -4.603 3.075) 5.536 6.515 ( 0.000 3.992 -1.235) 4.178 6.515 ( 0.000 3.992 1.235) 4.178 6.588 ( 0.000 4.669 -1.015) 4.778 6.588 ( 0.000 4.669 1.015) 4.778 6.726 ( 0.000 0.142 -0.375) 0.401 6.726 ( 0.000 0.142 0.375) 0.401 6.925 ( 0.000 10.014 -0.007) 10.014 6.925 ( 0.000 10.014 0.007) 10.014 7.016 ( 0.000 16.495 -1.059) 16.529 7.016 ( 0.000 16.495 1.059) 16.529 7.127 ( 0.000 2.952 -0.747) 3.045 7.127 ( 0.000 2.952 0.747) 3.045 7.251 ( 0.000 9.477 -3.482) 10.096 7.251 ( 0.000 9.477 3.482) 10.096 7.331 ( 0.000 5.305 -2.339) 5.797 7.331 ( 0.000 5.305 2.339) 5.797 7.432 ( 0.000 11.606 -0.377) 11.612 7.432 ( 0.000 11.606 0.377) 11.612 7.530 ( 0.000 20.079 -3.708) 20.419 7.530 ( 0.000 20.079 3.708) 20.419 7.681 ( 0.000 10.642 -8.009) 13.319 7.681 ( 0.000 10.642 8.009) 13.319 7.871 ( 0.000 2.269 -0.695) 2.373 7.871 ( 0.000 2.269 0.695) 2.373 8.138 ( 0.000 -1.537 -4.494) 4.750 8.138 ( 0.000 -1.537 4.494) 4.750 8.615 ( 0.000 -4.825 -0.198) 4.829 8.615 ( 0.000 -4.825 0.198) 4.829 8.823 ( 0.000 -1.839 -7.328) 7.555 8.823 ( 0.000 -1.839 7.328) 7.555 9.367 ( 0.000 -3.463 -6.304) 7.193 9.367 ( 0.000 -3.463 6.304) 7.193 9.664 ( 0.000 -6.299 -10.062) 11.871 9.664 ( 0.000 -6.299 10.062) 11.871 10.169 ( 0.000 -9.590 -4.725) 10.691 10.169 ( 0.000 -9.590 4.725) 10.691 10.298 ( 0.000 -7.346 -0.772) 7.387 10.298 ( 0.000 -7.346 0.772) 7.387 10.392 ( 0.000 -6.519 -1.640) 6.722 10.392 ( 0.000 -6.519 1.640) 6.722 11.296 ( 0.000 -16.350 -6.949) 17.765 11.296 ( 0.000 -16.350 6.949) 17.765 ======================= Grid point 142 (47/63) ======================= q-point: ( 0.25 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.459 ( 12.765 13.142 -16.998) 24.992 1.459 ( 12.765 13.142 16.998) 24.992 1.635 ( 14.181 12.090 -24.493) 30.776 1.635 ( 14.181 12.090 24.493) 30.776 2.192 ( -14.703 5.681 -5.874) 16.821 2.192 ( -14.703 5.681 5.874) 16.821 2.425 ( -15.623 10.432 -9.258) 20.943 2.425 ( -15.623 10.432 9.258) 20.943 2.701 ( 10.976 15.836 -22.169) 29.372 2.701 ( 10.976 15.836 22.169) 29.372 2.781 ( 3.529 7.465 -7.866) 11.404 2.781 ( 3.529 7.465 7.866) 11.404 3.007 ( 4.366 3.620 -5.585) 7.959 3.007 ( 4.366 3.620 5.585) 7.959 3.205 ( 4.089 10.590 -1.878) 11.507 3.205 ( 4.089 10.590 1.878) 11.507 3.308 ( 4.157 8.628 -1.456) 9.687 3.308 ( 4.157 8.628 1.456) 9.687 3.539 ( -0.553 6.526 -3.234) 7.305 3.539 ( -0.553 6.526 3.234) 7.305 3.763 ( -2.940 10.542 -5.765) 12.369 3.763 ( -2.940 10.542 5.765) 12.369 3.809 ( -1.291 12.402 -5.359) 13.572 3.809 ( -1.291 12.402 5.359) 13.572 4.006 ( -3.292 4.968 -7.967) 9.950 4.006 ( -3.292 4.968 7.967) 9.950 4.061 ( -16.104 9.435 -12.955) 22.720 4.061 ( -16.104 9.435 12.955) 22.720 4.749 ( 5.627 0.392 -4.359) 7.129 4.749 ( 5.627 0.392 4.359) 7.129 5.006 ( 1.680 -1.425 -8.547) 8.826 5.006 ( 1.680 -1.425 8.547) 8.826 5.189 ( -7.439 -2.345 -3.504) 8.551 5.189 ( -7.439 -2.345 3.504) 8.551 5.428 ( -6.400 -4.833 -3.840) 8.892 5.428 ( -6.400 -4.833 3.840) 8.892 5.820 ( 6.666 -6.543 -1.363) 9.439 5.820 ( 6.666 -6.543 1.363) 9.439 6.078 ( -1.700 -9.300 -9.104) 13.125 6.078 ( -1.700 -9.300 9.104) 13.125 6.379 ( -0.165 -7.160 -1.076) 7.243 6.379 ( -0.165 -7.160 1.076) 7.243 6.510 ( -0.241 5.363 -2.686) 6.003 6.510 ( -0.241 5.363 2.686) 6.003 6.626 ( 2.539 2.997 -2.972) 4.926 6.626 ( 2.539 2.997 2.972) 4.926 6.711 ( -1.070 4.192 -0.873) 4.413 6.711 ( -1.070 4.192 0.873) 4.413 6.921 ( -0.528 8.725 -0.881) 8.785 6.921 ( -0.528 8.725 0.881) 8.785 6.981 ( -0.972 16.181 -0.985) 16.240 6.981 ( -0.972 16.181 0.985) 16.240 7.146 ( 1.144 4.194 -1.117) 4.489 7.146 ( 1.144 4.194 1.117) 4.489 7.232 ( -1.207 9.944 -3.196) 10.515 7.232 ( -1.207 9.944 3.196) 10.515 7.380 ( 2.600 9.669 -0.299) 10.017 7.380 ( 2.600 9.669 0.299) 10.017 7.444 ( 0.713 12.364 -0.878) 12.416 7.444 ( 0.713 12.364 0.878) 12.416 7.515 ( -0.968 16.366 -1.850) 16.498 7.515 ( -0.968 16.366 1.850) 16.498 7.659 ( -3.382 4.717 -3.025) 6.545 7.659 ( -3.382 4.717 3.025) 6.545 8.063 ( 15.960 1.883 -8.301) 18.088 8.063 ( 15.960 1.883 8.301) 18.088 8.225 ( 6.947 0.089 -5.470) 8.842 8.225 ( 6.947 0.089 5.470) 8.842 8.613 ( -0.325 -5.444 -1.079) 5.560 8.613 ( -0.325 -5.444 1.079) 5.560 8.901 ( 5.608 -2.325 -2.366) 6.516 8.901 ( 5.608 -2.325 2.366) 6.516 9.268 ( -8.268 -2.191 -3.208) 9.136 9.268 ( -8.268 -2.191 3.208) 9.136 9.469 ( -12.867 -4.439 -5.063) 14.522 9.469 ( -12.867 -4.439 5.063) 14.522 10.105 ( -2.766 -9.033 -6.324) 11.368 10.105 ( -2.766 -9.033 6.324) 11.368 10.324 ( -3.236 -5.198 -6.837) 9.178 10.324 ( -3.236 -5.198 6.837) 9.178 10.541 ( 13.770 -10.376 -4.556) 17.833 10.541 ( 13.770 -10.376 4.556) 17.833 11.159 ( -10.804 -14.661 -2.277) 18.353 11.159 ( -10.804 -14.661 2.277) 18.353 ======================= Grid point 144 (48/63) ======================= q-point: (-0.50 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.812 ( -0.000 8.420 -0.000) 8.420 1.812 ( -0.000 8.420 0.000) 8.420 1.814 ( 0.000 9.935 -0.000) 9.935 1.814 ( 0.000 9.935 0.000) 9.935 2.014 ( 0.000 16.923 -0.000) 16.923 2.014 ( 0.000 16.923 0.000) 16.923 2.025 ( 0.000 5.185 -0.000) 5.185 2.025 ( -0.000 5.185 0.000) 5.185 2.757 ( 0.000 4.293 -0.000) 4.293 2.757 ( 0.000 4.293 0.000) 4.293 2.950 ( 0.000 0.577 -0.000) 0.577 2.950 ( 0.000 0.577 0.000) 0.577 3.145 ( -0.000 6.480 -0.000) 6.480 3.145 ( 0.000 6.480 0.000) 6.480 3.258 ( 0.000 12.626 0.000) 12.626 3.258 ( 0.000 12.626 0.000) 12.626 3.426 ( -0.000 18.853 -0.000) 18.853 3.426 ( -0.000 18.853 0.000) 18.853 3.439 ( 0.000 11.606 -0.000) 11.606 3.439 ( 0.000 11.606 0.000) 11.606 3.609 ( 0.000 4.294 0.000) 4.294 3.609 ( 0.000 4.294 0.000) 4.294 3.733 ( 0.000 14.437 -0.000) 14.437 3.733 ( 0.000 14.437 0.000) 14.437 3.906 ( 0.000 11.898 -0.000) 11.898 3.906 ( 0.000 11.898 -0.000) 11.898 4.000 ( 0.000 3.034 0.000) 3.034 4.000 ( 0.000 3.034 0.000) 3.034 4.848 ( 0.000 -0.727 -0.000) 0.727 4.848 ( 0.000 -0.727 0.000) 0.727 4.960 ( 0.000 0.108 0.000) 0.108 4.960 ( 0.000 0.108 0.000) 0.108 5.167 ( 0.000 -4.524 0.000) 4.524 5.167 ( 0.000 -4.524 0.000) 4.524 5.315 ( 0.000 -1.210 0.000) 1.210 5.315 ( 0.000 -1.210 0.000) 1.210 5.913 ( 0.000 -6.127 0.000) 6.127 5.913 ( 0.000 -6.127 0.000) 6.127 6.037 ( 0.000 -10.691 0.000) 10.691 6.037 ( 0.000 -10.691 0.000) 10.691 6.383 ( 0.000 -9.405 0.000) 9.405 6.383 ( 0.000 -9.405 0.000) 9.405 6.506 ( 0.000 5.340 0.000) 5.340 6.506 ( 0.000 5.340 0.000) 5.340 6.670 ( 0.000 -1.340 -0.000) 1.340 6.670 ( -0.000 -1.340 0.000) 1.340 6.688 ( 0.000 11.476 -0.000) 11.476 6.688 ( 0.000 11.476 0.000) 11.476 6.910 ( 0.000 7.850 0.000) 7.850 6.910 ( 0.000 7.850 0.000) 7.850 6.981 ( 0.000 14.997 0.000) 14.997 6.981 ( 0.000 14.997 0.000) 14.997 7.167 ( 0.000 4.645 0.000) 4.645 7.167 ( 0.000 4.645 -0.000) 4.645 7.210 ( 0.000 11.686 -0.000) 11.686 7.210 ( 0.000 11.686 0.000) 11.686 7.427 ( -0.000 15.239 -0.000) 15.239 7.427 ( -0.000 15.239 0.000) 15.239 7.435 ( 0.000 16.345 -0.000) 16.345 7.435 ( 0.000 16.345 0.000) 16.345 7.494 ( 0.000 5.973 0.000) 5.973 7.494 ( 0.000 5.973 0.000) 5.973 7.619 ( 0.000 4.337 0.000) 4.337 7.619 ( 0.000 4.337 0.000) 4.337 8.244 ( 0.000 -0.702 0.000) 0.702 8.244 ( 0.000 -0.702 0.000) 0.702 8.402 ( 0.000 -0.688 -0.000) 0.688 8.402 ( 0.000 -0.688 0.000) 0.688 8.612 ( 0.000 -4.672 0.000) 4.672 8.612 ( -0.000 -4.672 0.000) 4.672 8.919 ( -0.000 -0.965 0.000) 0.965 8.919 ( 0.000 -0.965 0.000) 0.965 9.213 ( 0.000 -3.254 -0.000) 3.254 9.213 ( 0.000 -3.254 0.000) 3.254 9.254 ( 0.000 -2.455 0.000) 2.455 9.254 ( 0.000 -2.455 0.000) 2.455 10.071 ( 0.000 -8.701 0.000) 8.701 10.071 ( 0.000 -8.701 0.000) 8.701 10.276 ( 0.000 -5.124 0.000) 5.124 10.276 ( 0.000 -5.124 0.000) 5.124 10.783 ( 0.000 -10.976 0.000) 10.976 10.783 ( 0.000 -10.976 0.000) 10.976 10.948 ( 0.000 -13.872 0.000) 13.872 10.948 ( 0.000 -13.872 0.000) 13.872 ======================= Grid point 150 (49/63) ======================= q-point: ( 0.00 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.699 ( 0.000 21.113 -6.681) 22.145 1.699 ( 0.000 21.113 6.681) 22.145 1.812 ( 0.000 20.161 -8.118) 21.734 1.812 ( 0.000 20.161 8.118) 21.734 2.503 ( 0.000 8.465 -4.484) 9.580 2.503 ( 0.000 8.465 4.484) 9.580 2.729 ( 0.000 4.729 -3.150) 5.682 2.729 ( 0.000 4.729 3.150) 5.682 2.998 ( 0.000 10.222 -7.911) 12.926 2.998 ( 0.000 10.222 7.911) 12.926 3.067 ( 0.000 15.410 -2.200) 15.566 3.067 ( 0.000 15.410 2.200) 15.566 3.076 ( 0.000 12.183 -5.599) 13.408 3.076 ( 0.000 12.183 5.599) 13.408 3.354 ( 0.000 11.767 -2.594) 12.049 3.354 ( 0.000 11.767 2.594) 12.049 3.458 ( 0.000 14.826 -6.058) 16.016 3.458 ( 0.000 14.826 6.058) 16.016 3.793 ( 0.000 17.135 -6.251) 18.240 3.793 ( 0.000 17.135 6.251) 18.240 3.893 ( 0.000 1.431 -2.382) 2.779 3.893 ( 0.000 1.431 2.382) 2.779 4.100 ( 0.000 12.625 -0.247) 12.627 4.100 ( 0.000 12.625 0.247) 12.627 4.327 ( 0.000 23.902 -0.490) 23.907 4.327 ( 0.000 23.902 0.490) 23.907 4.589 ( 0.000 15.037 -7.576) 16.838 4.589 ( 0.000 15.037 7.576) 16.838 4.718 ( 0.000 9.069 -2.932) 9.531 4.718 ( 0.000 9.069 2.932) 9.531 5.003 ( 0.000 3.989 -8.673) 9.547 5.003 ( 0.000 3.989 8.673) 9.547 5.250 ( 0.000 -5.856 -0.824) 5.914 5.250 ( 0.000 -5.856 0.824) 5.914 5.399 ( 0.000 -4.548 -2.638) 5.258 5.399 ( 0.000 -4.548 2.638) 5.258 5.582 ( 0.000 -3.776 -2.400) 4.474 5.582 ( 0.000 -3.776 2.400) 4.474 5.933 ( 0.000 -6.309 -7.349) 9.686 5.933 ( 0.000 -6.309 7.349) 9.686 6.320 ( 0.000 -2.138 -4.218) 4.728 6.320 ( 0.000 -2.138 4.218) 4.728 6.521 ( 0.000 -2.063 -2.921) 3.576 6.521 ( 0.000 -2.063 2.921) 3.576 6.716 ( 0.000 8.411 -2.272) 8.713 6.716 ( 0.000 8.411 2.272) 8.713 6.865 ( 0.000 8.499 -1.613) 8.651 6.865 ( 0.000 8.499 1.613) 8.651 7.093 ( 0.000 5.965 -0.001) 5.965 7.093 ( 0.000 5.965 0.001) 5.965 7.204 ( 0.000 7.055 -6.885) 9.858 7.204 ( 0.000 7.055 6.885) 9.858 7.264 ( 0.000 7.593 -0.647) 7.621 7.264 ( 0.000 7.593 0.647) 7.621 7.387 ( 0.000 1.903 -0.742) 2.042 7.387 ( 0.000 1.903 0.742) 2.042 7.543 ( 0.000 15.935 -1.584) 16.013 7.543 ( 0.000 15.935 1.584) 16.013 7.687 ( 0.000 1.363 -3.862) 4.095 7.687 ( 0.000 1.363 3.862) 4.095 7.781 ( 0.000 15.292 -1.388) 15.355 7.781 ( 0.000 15.292 1.388) 15.355 7.904 ( 0.000 5.678 -4.813) 7.443 7.904 ( 0.000 5.678 4.813) 7.443 7.966 ( 0.000 2.848 -0.657) 2.923 7.966 ( 0.000 2.848 0.657) 2.923 8.171 ( 0.000 7.033 -4.212) 8.197 8.171 ( 0.000 7.033 4.212) 8.197 8.451 ( 0.000 -10.274 -0.016) 10.274 8.451 ( 0.000 -10.274 0.016) 10.274 8.800 ( 0.000 -0.001 -6.790) 6.790 8.800 ( 0.000 -0.001 6.790) 6.790 9.254 ( 0.000 -8.980 -5.457) 10.508 9.254 ( 0.000 -8.980 5.457) 10.508 9.490 ( 0.000 -7.946 -5.942) 9.922 9.490 ( 0.000 -7.946 5.942) 9.922 9.874 ( 0.000 -17.665 -1.887) 17.766 9.874 ( 0.000 -17.665 1.887) 17.766 10.112 ( 0.000 -11.009 -9.623) 14.622 10.112 ( 0.000 -11.009 9.623) 14.622 10.237 ( 0.000 -8.112 -0.762) 8.147 10.237 ( 0.000 -8.112 0.762) 8.147 10.965 ( 0.000 -14.072 -6.041) 15.314 10.965 ( 0.000 -14.072 6.041) 15.314 ======================= Grid point 152 (50/63) ======================= q-point: ( 0.25 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.811 ( 9.660 19.827 -7.131) 23.179 1.811 ( 9.660 19.827 7.131) 23.179 1.933 ( 10.839 16.958 -13.065) 23.995 1.933 ( 10.839 16.958 13.065) 23.995 2.365 ( -11.099 11.000 -3.642) 16.045 2.365 ( -11.099 11.000 3.642) 16.045 2.642 ( -12.016 9.022 -7.546) 16.815 2.642 ( -12.016 9.022 7.546) 16.815 2.883 ( -2.991 7.647 -6.945) 10.754 2.883 ( -2.991 7.647 6.945) 10.754 3.034 ( -0.991 9.308 -2.151) 9.604 3.034 ( -0.991 9.308 2.151) 9.604 3.178 ( 6.322 10.797 -4.199) 13.197 3.178 ( 6.322 10.797 4.199) 13.197 3.447 ( 4.224 10.162 -1.906) 11.169 3.447 ( 4.224 10.162 1.906) 11.169 3.534 ( 5.940 11.520 -4.933) 13.869 3.534 ( 5.940 11.520 4.933) 13.869 3.764 ( -2.651 15.200 -7.541) 17.174 3.764 ( -2.651 15.200 7.541) 17.174 3.896 ( 1.635 8.461 -8.990) 12.454 3.896 ( 1.635 8.461 8.990) 12.454 4.128 ( 2.264 15.892 -4.132) 16.576 4.128 ( 2.264 15.892 4.132) 16.576 4.297 ( -3.471 21.968 -3.268) 22.479 4.297 ( -3.471 21.968 3.268) 22.479 4.420 ( -10.876 23.288 -12.778) 28.704 4.420 ( -10.876 23.288 12.778) 28.704 4.797 ( 4.033 4.632 -3.187) 6.920 4.797 ( 4.033 4.632 3.187) 6.920 5.007 ( -0.417 1.834 -5.231) 5.559 5.007 ( -0.417 1.834 5.231) 5.559 5.137 ( -5.943 -2.268 -2.754) 6.931 5.137 ( -5.943 -2.268 2.754) 6.931 5.336 ( -2.960 -3.468 -2.122) 5.029 5.336 ( -2.960 -3.468 2.122) 5.029 5.704 ( 6.582 -5.111 -0.665) 8.360 5.704 ( 6.582 -5.111 0.665) 8.360 5.912 ( -2.515 -5.923 -7.809) 10.119 5.912 ( -2.515 -5.923 7.809) 10.119 6.264 ( -3.468 -3.542 -2.047) 5.363 6.264 ( -3.468 -3.542 2.047) 5.363 6.514 ( 0.113 -2.631 -2.345) 3.526 6.514 ( 0.113 -2.631 2.345) 3.526 6.739 ( 1.778 8.653 -1.945) 9.045 6.739 ( 1.778 8.653 1.945) 9.045 6.918 ( 2.605 10.629 -1.427) 11.036 6.918 ( 2.605 10.629 1.427) 11.036 7.089 ( -0.409 6.885 -1.587) 7.077 7.089 ( -0.409 6.885 1.587) 7.077 7.183 ( -1.089 5.674 -3.668) 6.844 7.183 ( -1.089 5.674 3.668) 6.844 7.284 ( 1.904 8.024 -2.466) 8.607 7.284 ( 1.904 8.024 2.466) 8.607 7.425 ( 1.041 5.473 -1.681) 5.819 7.425 ( 1.041 5.473 1.681) 5.819 7.553 ( 1.169 11.849 -2.020) 12.076 7.553 ( 1.169 11.849 2.020) 12.076 7.672 ( -0.216 1.959 -3.725) 4.214 7.672 ( -0.216 1.959 3.725) 4.214 7.786 ( 0.670 16.241 -2.055) 16.384 7.786 ( 0.670 16.241 2.055) 16.384 7.879 ( -2.337 8.661 -4.792) 10.170 7.879 ( -2.337 8.661 4.792) 10.170 8.082 ( 8.930 -0.292 -4.525) 10.016 8.082 ( 8.930 -0.292 4.525) 10.016 8.250 ( 6.048 1.504 -4.143) 7.484 8.250 ( 6.048 1.504 4.143) 7.484 8.447 ( -0.092 -8.981 -0.392) 8.990 8.447 ( -0.092 -8.981 0.392) 8.990 8.840 ( 2.573 -3.521 -4.417) 6.207 8.840 ( 2.573 -3.521 4.417) 6.207 9.196 ( -4.203 -6.023 -4.146) 8.434 9.196 ( -4.203 -6.023 4.146) 8.434 9.359 ( -9.261 -4.129 -2.581) 10.463 9.359 ( -9.261 -4.129 2.581) 10.463 9.841 ( -1.849 -15.984 -6.136) 17.220 9.841 ( -1.849 -15.984 6.136) 17.220 10.157 ( -1.572 -11.968 -4.878) 13.019 10.157 ( -1.572 -11.968 4.878) 13.019 10.314 ( 10.448 -9.488 -3.111) 14.452 10.314 ( 10.448 -9.488 3.111) 14.452 10.848 ( -9.721 -13.491 -3.487) 16.990 10.848 ( -9.721 -13.491 3.487) 16.990 ======================= Grid point 154 (51/63) ======================= q-point: (-0.50 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.055 ( -0.000 14.441 -0.000) 14.441 2.055 ( 0.000 14.441 0.000) 14.441 2.100 ( 0.000 16.986 -0.000) 16.986 2.100 ( 0.000 16.986 0.000) 16.986 2.195 ( 0.000 11.600 -0.000) 11.600 2.195 ( 0.000 11.600 0.000) 11.600 2.350 ( 0.000 14.118 -0.000) 14.118 2.350 ( 0.000 14.118 0.000) 14.118 2.873 ( 0.000 7.035 -0.000) 7.035 2.873 ( 0.000 7.035 0.000) 7.035 3.024 ( 0.000 6.331 -0.000) 6.331 3.024 ( 0.000 6.331 0.000) 6.331 3.267 ( 0.000 4.509 -0.000) 4.509 3.267 ( 0.000 4.509 0.000) 4.509 3.483 ( 0.000 8.296 -0.000) 8.296 3.483 ( 0.000 8.296 0.000) 8.296 3.603 ( 0.000 6.315 -0.000) 6.315 3.603 ( 0.000 6.315 0.000) 6.315 3.756 ( 0.000 7.273 0.000) 7.273 3.756 ( 0.000 7.273 0.000) 7.273 3.958 ( 0.000 26.221 -0.000) 26.221 3.958 ( 0.000 26.221 0.000) 26.221 4.106 ( 0.000 24.785 -0.000) 24.785 4.106 ( 0.000 24.785 0.000) 24.785 4.245 ( 0.000 20.069 -0.000) 20.069 4.245 ( 0.000 20.069 0.000) 20.069 4.278 ( 0.000 22.784 0.000) 22.784 4.278 ( 0.000 22.784 0.000) 22.784 4.852 ( 0.000 1.197 -0.000) 1.197 4.852 ( 0.000 1.197 0.000) 1.197 4.969 ( 0.000 0.593 0.000) 0.593 4.969 ( 0.000 0.593 0.000) 0.593 5.100 ( 0.000 -1.153 0.000) 1.153 5.100 ( 0.000 -1.153 0.000) 1.153 5.296 ( 0.000 -0.001 0.000) 0.001 5.296 ( 0.000 -0.001 0.000) 0.001 5.818 ( 0.000 -10.280 -0.000) 10.280 5.818 ( 0.000 -10.280 0.000) 10.280 5.834 ( 0.000 -1.064 0.000) 1.064 5.834 ( -0.000 -1.064 0.000) 1.064 6.224 ( 0.000 -5.530 0.000) 5.530 6.224 ( 0.000 -5.530 0.000) 5.530 6.519 ( 0.000 -2.242 0.000) 2.242 6.519 ( 0.000 -2.242 0.000) 2.242 6.768 ( 0.000 8.916 0.000) 8.916 6.768 ( 0.000 8.916 0.000) 8.916 6.938 ( 0.000 10.590 -0.000) 10.590 6.938 ( 0.000 10.590 0.000) 10.590 7.084 ( 0.000 8.879 0.000) 8.879 7.084 ( 0.000 8.879 0.000) 8.879 7.172 ( 0.000 4.446 0.000) 4.446 7.172 ( 0.000 4.446 0.000) 4.446 7.321 ( 0.000 8.700 0.000) 8.700 7.321 ( 0.000 8.700 0.000) 8.700 7.417 ( 0.000 6.958 -0.000) 6.958 7.417 ( 0.000 6.958 0.000) 6.958 7.569 ( 0.000 8.920 -0.000) 8.920 7.569 ( 0.000 8.920 0.000) 8.920 7.684 ( 0.000 3.317 0.000) 3.317 7.684 ( 0.000 3.317 0.000) 3.317 7.818 ( -0.000 17.859 -0.000) 17.859 7.818 ( -0.000 17.859 0.000) 17.859 7.821 ( 0.000 11.847 -0.000) 11.847 7.821 ( 0.000 11.847 0.000) 11.847 8.217 ( 0.000 -3.860 -0.000) 3.860 8.217 ( 0.000 -3.860 0.000) 3.860 8.321 ( 0.000 -7.350 -0.000) 7.350 8.321 ( 0.000 -7.350 0.000) 7.350 8.473 ( 0.000 -6.399 -0.000) 6.399 8.473 ( 0.000 -6.399 0.000) 6.399 8.849 ( 0.000 -7.255 0.000) 7.255 8.849 ( 0.000 -7.255 0.000) 7.255 9.188 ( 0.000 -3.859 -0.000) 3.859 9.188 ( 0.000 -3.859 0.000) 3.859 9.190 ( -0.000 1.997 -0.000) 1.997 9.190 ( -0.000 1.997 0.000) 1.997 9.817 ( 0.000 -15.388 0.000) 15.388 9.817 ( 0.000 -15.388 0.000) 15.388 10.124 ( 0.000 -10.294 0.000) 10.294 10.124 ( 0.000 -10.294 0.000) 10.294 10.548 ( 0.000 -9.539 0.000) 9.539 10.548 ( 0.000 -9.539 0.000) 9.539 10.627 ( -0.000 -15.325 0.000) 15.325 10.627 ( 0.000 -15.325 0.000) 15.325 ======================= Grid point 160 (52/63) ======================= q-point: ( 0.00 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.140 ( 0.000 21.392 -1.532) 21.446 2.140 ( 0.000 21.392 1.532) 21.446 2.248 ( 0.000 21.151 -1.911) 21.237 2.248 ( 0.000 21.151 1.911) 21.237 2.710 ( 0.000 11.107 -2.603) 11.408 2.710 ( 0.000 11.107 2.603) 11.408 2.843 ( 0.000 6.003 -3.799) 7.104 2.843 ( 0.000 6.003 3.799) 7.104 3.140 ( 0.000 6.193 -4.212) 7.490 3.140 ( 0.000 6.193 4.212) 7.490 3.228 ( 0.000 7.314 -0.470) 7.329 3.228 ( 0.000 7.314 0.470) 7.329 3.400 ( 0.000 13.635 -3.309) 14.031 3.400 ( 0.000 13.635 3.309) 14.031 3.563 ( 0.000 8.762 -2.242) 9.044 3.563 ( 0.000 8.762 2.242) 9.044 3.649 ( 0.000 3.970 -3.274) 5.146 3.649 ( 0.000 3.970 3.274) 5.146 3.955 ( 0.000 4.708 -1.519) 4.947 3.955 ( 0.000 4.708 1.519) 4.947 4.158 ( 0.000 4.288 -0.222) 4.293 4.158 ( 0.000 4.288 0.222) 4.293 4.430 ( 0.000 30.132 -14.874) 33.603 4.430 ( 0.000 30.132 14.874) 33.603 4.748 ( 0.000 8.999 -4.230) 9.944 4.748 ( 0.000 8.999 4.230) 9.944 4.890 ( 0.000 14.163 -2.050) 14.310 4.890 ( 0.000 14.163 2.050) 14.310 4.979 ( 0.000 12.234 -1.021) 12.277 4.979 ( 0.000 12.234 1.021) 12.277 5.134 ( 0.000 -2.998 -0.287) 3.012 5.134 ( 0.000 -2.998 0.287) 3.012 5.152 ( 0.000 9.786 -3.135) 10.276 5.152 ( 0.000 9.786 3.135) 10.276 5.361 ( 0.000 1.564 -6.602) 6.785 5.361 ( 0.000 1.564 6.602) 6.785 5.518 ( 0.000 -1.557 -3.672) 3.988 5.518 ( 0.000 -1.557 3.672) 3.988 5.909 ( 0.000 6.065 -2.607) 6.602 5.909 ( 0.000 6.065 2.607) 6.602 6.309 ( 0.000 1.257 -4.671) 4.837 6.309 ( 0.000 1.257 4.671) 4.837 6.471 ( 0.000 -3.418 -3.161) 4.656 6.471 ( 0.000 -3.418 3.161) 4.656 6.865 ( 0.000 4.945 -2.770) 5.668 6.865 ( 0.000 4.945 2.770) 5.668 7.000 ( 0.000 4.497 -1.500) 4.740 7.000 ( 0.000 4.497 1.500) 4.740 7.206 ( 0.000 6.071 -1.467) 6.246 7.206 ( 0.000 6.071 1.467) 6.246 7.344 ( 0.000 4.540 -6.035) 7.552 7.344 ( 0.000 4.540 6.035) 7.552 7.412 ( 0.000 7.369 -1.455) 7.511 7.412 ( 0.000 7.369 1.455) 7.511 7.446 ( 0.000 4.647 -1.314) 4.829 7.446 ( 0.000 4.647 1.314) 4.829 7.683 ( 0.000 0.239 -3.622) 3.630 7.683 ( 0.000 0.239 3.622) 3.630 7.748 ( 0.000 -2.226 -0.764) 2.353 7.748 ( 0.000 -2.226 0.764) 2.353 7.872 ( 0.000 1.426 -5.936) 6.105 7.872 ( 0.000 1.426 5.936) 6.105 7.901 ( 0.000 -5.117 -3.010) 5.937 7.901 ( 0.000 -5.117 3.010) 5.937 8.052 ( 0.000 0.365 -0.295) 0.469 8.052 ( 0.000 0.365 0.295) 0.469 8.258 ( 0.000 -0.324 -3.548) 3.563 8.258 ( 0.000 -0.324 3.548) 3.563 8.353 ( 0.000 4.236 -6.480) 7.742 8.353 ( 0.000 4.236 6.480) 7.742 8.820 ( 0.000 0.541 -3.463) 3.505 8.820 ( 0.000 0.541 3.463) 3.505 9.004 ( 0.000 -11.447 -7.014) 13.425 9.004 ( 0.000 -11.447 7.014) 13.425 9.413 ( 0.000 -1.764 -0.488) 1.830 9.413 ( 0.000 -1.764 0.488) 1.830 9.519 ( 0.000 -15.179 -1.086) 15.217 9.519 ( 0.000 -15.179 1.086) 15.217 9.864 ( 0.000 -12.423 -6.242) 13.903 9.864 ( 0.000 -12.423 6.242) 13.903 10.070 ( 0.000 -7.736 -2.562) 8.149 10.070 ( 0.000 -7.736 2.562) 8.149 10.729 ( 0.000 -9.943 -7.552) 12.486 10.729 ( 0.000 -9.943 7.552) 12.486 ======================= Grid point 162 (53/63) ======================= q-point: ( 0.25 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.219 ( 6.911 19.344 -2.921) 20.748 2.219 ( 6.911 19.344 2.921) 20.748 2.316 ( 6.200 19.442 -2.308) 20.537 2.316 ( 6.200 19.442 2.308) 20.537 2.619 ( -7.123 13.076 -1.342) 14.950 2.619 ( -7.123 13.076 1.342) 14.950 2.795 ( -7.718 6.298 -4.350) 10.869 2.795 ( -7.718 6.298 4.350) 10.869 3.043 ( -3.554 8.258 -3.837) 9.775 3.043 ( -3.554 8.258 3.837) 9.775 3.218 ( -0.633 8.330 -4.385) 9.435 3.218 ( -0.633 8.330 4.385) 9.435 3.372 ( -2.346 9.747 -2.527) 10.339 3.372 ( -2.346 9.747 2.527) 10.339 3.592 ( 2.124 4.892 -1.996) 5.695 3.592 ( 2.124 4.892 1.996) 5.695 3.704 ( 3.404 6.844 -4.245) 8.743 3.704 ( 3.404 6.844 4.245) 8.743 3.890 ( -4.300 3.524 -2.795) 6.222 3.890 ( -4.300 3.524 2.795) 6.222 4.280 ( 9.258 9.643 -3.333) 13.777 4.280 ( 9.258 9.643 3.333) 13.777 4.498 ( 5.306 26.128 -13.737) 29.993 4.498 ( 5.306 26.128 13.737) 29.993 4.713 ( -4.043 13.120 -4.084) 14.324 4.713 ( -4.043 13.120 4.084) 14.324 4.840 ( -2.677 10.789 -4.970) 12.177 4.840 ( -2.677 10.789 4.970) 12.177 4.952 ( -2.395 12.239 -4.813) 13.368 4.952 ( -2.395 12.239 4.813) 13.368 5.064 ( -6.003 4.191 -2.342) 7.687 5.064 ( -6.003 4.191 2.342) 7.687 5.146 ( -0.622 4.688 -4.243) 6.353 5.146 ( -0.622 4.688 4.243) 6.353 5.329 ( 0.508 3.663 -1.052) 3.845 5.329 ( 0.508 3.663 1.052) 3.845 5.600 ( 4.059 -3.145 -2.177) 5.577 5.600 ( 4.059 -3.145 2.177) 5.577 5.908 ( -0.467 6.584 -2.729) 7.142 5.908 ( -0.467 6.584 2.729) 7.142 6.245 ( -5.005 2.027 -1.937) 5.737 6.245 ( -5.005 2.027 1.937) 5.737 6.461 ( 0.588 -2.662 -1.541) 3.132 6.461 ( 0.588 -2.662 1.541) 3.132 6.896 ( 2.519 5.358 -2.406) 6.391 6.896 ( 2.519 5.358 2.406) 6.391 7.083 ( 3.710 4.967 -2.635) 6.737 7.083 ( 3.710 4.967 2.635) 6.737 7.194 ( -0.033 4.254 -1.325) 4.456 7.194 ( -0.033 4.254 1.325) 4.456 7.310 ( -2.081 6.069 -3.180) 7.161 7.310 ( -2.081 6.069 3.180) 7.161 7.432 ( 1.680 6.472 -0.875) 6.744 7.432 ( 1.680 6.472 0.875) 6.744 7.514 ( 4.217 4.079 -1.188) 5.986 7.514 ( 4.217 4.079 1.188) 5.986 7.660 ( -0.790 -0.665 -4.597) 4.711 7.660 ( -0.790 -0.665 4.597) 4.711 7.736 ( -1.352 -0.092 -0.600) 1.482 7.736 ( -1.352 -0.092 0.600) 1.482 7.904 ( 1.822 -8.064 -3.772) 9.087 7.904 ( 1.822 -8.064 3.772) 9.087 7.929 ( 3.299 0.450 -5.102) 6.092 7.929 ( 3.299 0.450 5.102) 6.092 8.057 ( 0.156 -0.920 -1.237) 1.549 8.057 ( 0.156 -0.920 1.237) 1.549 8.254 ( -0.924 2.017 -1.014) 2.439 8.254 ( -0.924 2.017 1.014) 2.439 8.393 ( 3.731 1.948 -6.187) 7.483 8.393 ( 3.731 1.948 6.187) 7.483 8.750 ( -5.808 -5.349 -5.683) 9.729 8.750 ( -5.808 -5.349 5.683) 9.729 9.040 ( 3.262 -6.211 -6.380) 9.483 9.040 ( 3.262 -6.211 6.380) 9.483 9.332 ( -5.757 -1.124 -4.207) 7.218 9.332 ( -5.757 -1.124 4.207) 7.218 9.518 ( -0.512 -13.092 -6.283) 14.531 9.518 ( -0.512 -13.092 6.283) 14.531 9.871 ( -0.431 -14.475 -3.471) 14.891 9.871 ( -0.431 -14.475 3.471) 14.891 10.157 ( 8.354 -6.594 -3.223) 11.120 10.157 ( 8.354 -6.594 3.223) 11.120 10.631 ( -8.487 -8.635 -6.872) 13.922 10.631 ( -8.487 -8.635 6.872) 13.922 ======================= Grid point 164 (54/63) ======================= q-point: (-0.50 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.369 ( 0.000 15.800 0.000) 15.800 2.369 ( 0.000 15.800 0.000) 15.800 2.466 ( -0.000 17.651 -0.000) 17.651 2.466 ( 0.000 17.651 0.000) 17.651 2.487 ( 0.000 15.968 -0.000) 15.968 2.487 ( 0.000 15.968 0.000) 15.968 2.578 ( -0.000 8.733 -0.000) 8.733 2.578 ( 0.000 8.733 0.000) 8.733 3.036 ( 0.000 8.429 -0.000) 8.429 3.036 ( 0.000 8.429 0.000) 8.429 3.197 ( 0.000 10.140 -0.000) 10.140 3.197 ( 0.000 10.140 0.000) 10.140 3.342 ( 0.000 3.670 0.000) 3.670 3.342 ( 0.000 3.670 0.000) 3.670 3.622 ( 0.000 7.051 -0.000) 7.051 3.622 ( 0.000 7.051 0.000) 7.051 3.752 ( -0.000 7.342 -0.000) 7.342 3.752 ( 0.000 7.342 0.000) 7.342 3.826 ( 0.000 1.900 -0.000) 1.900 3.826 ( 0.000 1.900 0.000) 1.900 4.468 ( 0.000 18.087 -0.000) 18.087 4.468 ( 0.000 18.087 0.000) 18.087 4.532 ( 0.000 11.470 -0.000) 11.470 4.532 ( 0.000 11.470 0.000) 11.470 4.636 ( 0.000 15.085 -0.000) 15.085 4.636 ( 0.000 15.085 0.000) 15.085 4.822 ( 0.000 28.339 -0.000) 28.339 4.822 ( 0.000 28.339 0.000) 28.339 4.897 ( 0.000 4.986 -0.000) 4.986 4.897 ( 0.000 4.986 0.000) 4.986 4.980 ( 0.000 0.857 0.000) 0.857 4.980 ( 0.000 0.857 0.000) 0.857 5.138 ( 0.000 4.717 0.000) 4.717 5.138 ( 0.000 4.717 0.000) 4.717 5.350 ( 0.000 5.112 -0.000) 5.112 5.350 ( 0.000 5.112 0.000) 5.112 5.647 ( 0.000 -4.381 0.000) 4.381 5.647 ( 0.000 -4.381 0.000) 4.381 5.896 ( 0.000 7.662 -0.000) 7.662 5.896 ( 0.000 7.662 0.000) 7.662 6.177 ( 0.000 1.688 0.000) 1.688 6.177 ( 0.000 1.688 0.000) 1.688 6.476 ( 0.000 -1.879 0.000) 1.879 6.476 ( 0.000 -1.879 0.000) 1.879 6.942 ( 0.000 6.778 0.000) 6.778 6.942 ( 0.000 6.778 0.000) 6.778 7.076 ( 0.000 3.556 -0.000) 3.556 7.076 ( 0.000 3.556 0.000) 3.556 7.240 ( -0.000 2.625 -0.000) 2.625 7.240 ( -0.000 2.625 0.000) 2.625 7.272 ( 0.000 8.567 -0.000) 8.567 7.272 ( 0.000 8.567 0.000) 8.567 7.469 ( 0.000 5.905 -0.000) 5.905 7.469 ( 0.000 5.905 0.000) 5.905 7.533 ( 0.000 5.251 -0.000) 5.251 7.533 ( 0.000 5.251 0.000) 5.251 7.688 ( 0.000 -2.517 -0.000) 2.517 7.688 ( 0.000 -2.517 0.000) 2.517 7.708 ( 0.000 0.614 0.000) 0.614 7.708 ( 0.000 0.614 0.000) 0.614 7.916 ( 0.000 -8.085 -0.000) 8.085 7.916 ( 0.000 -8.085 0.000) 8.085 8.021 ( 0.000 -2.891 -0.000) 2.891 8.021 ( 0.000 -2.891 0.000) 2.891 8.035 ( -0.000 -1.934 -0.000) 1.934 8.035 ( -0.000 -1.934 0.000) 1.934 8.229 ( 0.000 2.841 0.000) 2.841 8.229 ( 0.000 2.841 0.000) 2.841 8.469 ( 0.000 3.162 -0.000) 3.162 8.469 ( 0.000 3.162 0.000) 3.162 8.644 ( 0.000 -10.821 -0.000) 10.821 8.644 ( 0.000 -10.821 0.000) 10.821 9.110 ( 0.000 -3.195 0.000) 3.195 9.110 ( 0.000 -3.195 0.000) 3.195 9.233 ( -0.000 -0.189 -0.000) 0.189 9.233 ( -0.000 -0.189 0.000) 0.189 9.508 ( 0.000 -12.174 0.000) 12.174 9.508 ( 0.000 -12.174 0.000) 12.174 9.859 ( 0.000 -14.303 0.000) 14.303 9.859 ( 0.000 -14.303 0.000) 14.303 10.366 ( 0.000 -10.366 -0.000) 10.366 10.366 ( 0.000 -10.366 0.000) 10.366 10.424 ( -0.000 -3.929 -0.000) 3.929 10.424 ( -0.000 -3.929 0.000) 3.929 ======================= Grid point 170 (55/63) ======================= q-point: ( 0.00 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.541 ( 0.000 16.314 -2.577) 16.516 2.541 ( 0.000 16.314 2.577) 16.516 2.634 ( 0.000 16.223 -2.257) 16.379 2.634 ( 0.000 16.223 2.257) 16.379 2.929 ( 0.000 9.203 -0.115) 9.204 2.929 ( 0.000 9.203 0.115) 9.204 2.963 ( 0.000 5.909 -0.463) 5.927 2.963 ( 0.000 5.909 0.463) 5.927 3.285 ( 0.000 8.104 -7.665) 11.155 3.285 ( 0.000 8.104 7.665) 11.155 3.366 ( 0.000 7.181 -2.627) 7.647 3.366 ( 0.000 7.181 2.627) 7.647 3.637 ( 0.000 6.403 -2.772) 6.977 3.637 ( 0.000 6.403 2.772) 6.977 3.732 ( 0.000 6.087 -5.642) 8.299 3.732 ( 0.000 6.087 5.642) 8.299 3.762 ( 0.000 13.581 -0.236) 13.583 3.762 ( 0.000 13.581 0.236) 13.583 4.035 ( 0.000 2.475 -5.588) 6.111 4.035 ( 0.000 2.475 5.588) 6.111 4.180 ( 0.000 0.440 -0.367) 0.573 4.180 ( 0.000 0.440 0.367) 0.573 4.758 ( 0.000 -4.146 -0.349) 4.160 4.758 ( 0.000 -4.146 0.349) 4.160 4.853 ( 0.000 -2.547 -12.596) 12.851 4.853 ( 0.000 -2.547 12.596) 12.851 4.958 ( 0.000 2.544 -4.342) 5.032 4.958 ( 0.000 2.544 4.342) 5.032 5.137 ( 0.000 3.361 -3.489) 4.844 5.137 ( 0.000 3.361 3.489) 4.844 5.222 ( 0.000 2.281 -1.000) 2.490 5.222 ( 0.000 2.281 1.000) 2.490 5.375 ( 0.000 12.988 -10.251) 16.546 5.375 ( 0.000 12.988 10.251) 16.546 5.398 ( 0.000 9.303 -2.266) 9.575 5.398 ( 0.000 9.303 2.266) 9.575 5.694 ( 0.000 15.199 -4.616) 15.885 5.694 ( 0.000 15.199 4.616) 15.885 6.146 ( 0.000 12.426 -1.944) 12.577 6.146 ( 0.000 12.426 1.944) 12.577 6.333 ( 0.000 -8.323 -2.199) 8.608 6.333 ( 0.000 -8.323 2.199) 8.608 6.389 ( 0.000 4.689 -3.585) 5.903 6.389 ( 0.000 4.689 3.585) 5.903 6.913 ( 0.000 0.769 -2.789) 2.893 6.913 ( 0.000 0.769 2.789) 2.893 7.079 ( 0.000 4.786 -1.682) 5.073 7.079 ( 0.000 4.786 1.682) 5.073 7.339 ( 0.000 6.070 -2.446) 6.544 7.339 ( 0.000 6.070 2.446) 6.544 7.384 ( 0.000 -0.249 -3.028) 3.038 7.384 ( 0.000 -0.249 3.028) 3.038 7.498 ( 0.000 -4.209 -0.175) 4.213 7.498 ( 0.000 -4.209 0.175) 4.213 7.563 ( 0.000 5.360 -2.786) 6.041 7.563 ( 0.000 5.360 2.786) 6.041 7.630 ( 0.000 -3.762 -0.821) 3.851 7.630 ( 0.000 -3.762 0.821) 3.851 7.666 ( 0.000 -5.323 -1.768) 5.609 7.666 ( 0.000 -5.323 1.768) 5.609 7.734 ( 0.000 3.793 -2.616) 4.608 7.734 ( 0.000 3.793 2.616) 4.608 7.956 ( 0.000 -0.549 -4.008) 4.046 7.956 ( 0.000 -0.549 4.008) 4.046 8.028 ( 0.000 1.386 -2.347) 2.726 8.028 ( 0.000 1.386 2.347) 2.726 8.244 ( 0.000 -1.215 -6.260) 6.377 8.244 ( 0.000 -1.215 6.260) 6.377 8.442 ( 0.000 3.529 -8.285) 9.005 8.442 ( 0.000 3.529 8.285) 9.005 8.716 ( 0.000 -7.603 -0.115) 7.604 8.716 ( 0.000 -7.603 0.115) 7.604 8.950 ( 0.000 2.681 -7.947) 8.387 8.950 ( 0.000 2.681 7.947) 8.387 9.257 ( 0.000 -8.755 -2.861) 9.211 9.257 ( 0.000 -8.755 2.861) 9.211 9.366 ( 0.000 -5.364 -4.607) 7.071 9.366 ( 0.000 -5.364 4.607) 7.071 9.630 ( 0.000 -10.284 -0.191) 10.286 9.630 ( 0.000 -10.284 0.191) 10.286 9.928 ( 0.000 -6.318 -2.229) 6.700 9.928 ( 0.000 -6.318 2.229) 6.700 10.514 ( 0.000 -11.755 -5.942) 13.171 10.514 ( 0.000 -11.755 5.942) 13.171 ======================= Grid point 172 (56/63) ======================= q-point: ( 0.25 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.579 ( 3.727 14.606 -3.105) 15.391 2.579 ( 3.727 14.606 3.105) 15.391 2.676 ( 3.402 15.000 -1.933) 15.502 2.676 ( 3.402 15.000 1.933) 15.502 2.864 ( -4.772 9.598 -0.090) 10.719 2.864 ( -4.772 9.598 0.090) 10.719 2.926 ( -4.980 7.523 -1.133) 9.092 2.926 ( -4.980 7.523 1.133) 9.092 3.215 ( -2.908 8.067 -3.275) 9.180 3.215 ( -2.908 8.067 3.275) 9.180 3.384 ( 1.130 9.243 -5.645) 10.889 3.384 ( 1.130 9.243 5.645) 10.889 3.563 ( -6.331 7.376 -2.085) 9.941 3.563 ( -6.331 7.376 2.085) 9.941 3.728 ( 3.879 9.768 -0.046) 10.510 3.728 ( 3.879 9.768 0.046) 10.510 3.847 ( 2.665 7.606 -3.548) 8.805 3.847 ( 2.665 7.606 3.548) 8.805 3.965 ( -4.411 4.187 -3.496) 7.015 3.965 ( -4.411 4.187 3.496) 7.015 4.337 ( 11.457 -1.229 -2.909) 11.885 4.337 ( 11.457 -1.229 2.909) 11.885 4.731 ( -2.309 -4.560 -1.920) 5.460 4.731 ( -2.309 -4.560 1.920) 5.460 4.787 ( -5.071 -2.862 -9.038) 10.752 4.787 ( -5.071 -2.862 9.038) 10.752 4.997 ( 1.548 1.481 -1.123) 2.419 4.997 ( 1.548 1.481 1.123) 2.419 5.100 ( -1.666 4.437 -2.875) 5.543 5.100 ( -1.666 4.437 2.875) 5.543 5.194 ( -3.151 3.873 -0.973) 5.087 5.194 ( -3.151 3.873 0.973) 5.087 5.387 ( 1.926 11.441 -6.296) 13.200 5.387 ( 1.926 11.441 6.296) 13.200 5.415 ( 1.959 12.251 -0.751) 12.429 5.415 ( 1.959 12.251 0.751) 12.429 5.740 ( 2.085 15.307 -4.337) 16.045 5.740 ( 2.085 15.307 4.337) 16.045 6.113 ( -1.706 7.328 -1.110) 7.605 6.113 ( -1.706 7.328 1.110) 7.605 6.338 ( -0.407 5.524 -1.156) 5.658 6.338 ( -0.407 5.524 1.156) 5.658 6.421 ( 2.068 2.034 -0.741) 2.994 6.421 ( 2.068 2.034 0.741) 2.994 6.934 ( 2.536 -0.972 -2.709) 3.836 6.934 ( 2.536 -0.972 2.709) 3.836 7.129 ( 3.715 0.430 -1.423) 4.001 7.129 ( 3.715 0.430 1.423) 4.001 7.276 ( -5.143 2.418 -0.371) 5.695 7.276 ( -5.143 2.418 0.371) 5.695 7.355 ( -2.102 -3.225 -1.849) 4.271 7.355 ( -2.102 -3.225 1.849) 4.271 7.531 ( 2.320 -2.266 -1.683) 3.653 7.531 ( 2.320 -2.266 1.683) 3.653 7.563 ( 1.630 4.173 -1.772) 4.817 7.563 ( 1.630 4.173 1.772) 4.817 7.628 ( -1.361 0.541 -0.949) 1.745 7.628 ( -1.361 0.541 0.949) 1.745 7.698 ( -0.330 -0.176 -0.785) 0.870 7.698 ( -0.330 -0.176 0.785) 0.870 7.734 ( 2.407 -1.873 -3.196) 4.418 7.734 ( 2.407 -1.873 3.196) 4.418 7.923 ( -0.738 -1.187 -3.619) 3.879 7.923 ( -0.738 -1.187 3.619) 3.879 8.087 ( 2.188 2.223 -0.334) 3.137 8.087 ( 2.188 2.223 0.334) 3.137 8.231 ( -0.692 -3.109 -5.158) 6.062 8.231 ( -0.692 -3.109 5.158) 6.062 8.447 ( 1.008 2.703 -8.055) 8.555 8.447 ( 1.008 2.703 8.055) 8.555 8.643 ( -6.104 -4.941 -2.217) 8.160 8.643 ( -6.104 -4.941 2.217) 8.160 8.984 ( 3.516 -0.296 -5.823) 6.809 8.984 ( 3.516 -0.296 5.823) 6.809 9.219 ( -3.553 -7.368 -4.653) 9.411 9.219 ( -3.553 -7.368 4.653) 9.411 9.382 ( 0.695 -3.320 -3.766) 5.068 9.382 ( 0.695 -3.320 3.766) 5.068 9.599 ( -1.607 -11.605 -1.064) 11.764 9.599 ( -1.607 -11.605 1.064) 11.764 10.026 ( 7.800 -6.666 -4.556) 11.226 10.026 ( 7.800 -6.666 4.556) 11.226 10.447 ( -5.893 -10.243 -6.322) 13.402 10.447 ( -5.893 -10.243 6.322) 13.402 ======================= Grid point 174 (57/63) ======================= q-point: (-0.50 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.687 ( 0.000 14.407 -0.000) 14.407 2.687 ( 0.000 14.407 0.000) 14.407 2.710 ( -0.000 5.766 -0.000) 5.766 2.710 ( -0.000 5.766 0.000) 5.766 2.796 ( -0.000 13.357 -0.000) 13.357 2.796 ( 0.000 13.357 0.000) 13.357 2.806 ( 0.000 13.556 -0.000) 13.556 2.806 ( 0.000 13.556 0.000) 13.556 3.195 ( 0.000 6.820 -0.000) 6.820 3.195 ( 0.000 6.820 0.000) 6.820 3.413 ( 0.000 10.496 -0.000) 10.496 3.413 ( 0.000 10.496 0.000) 10.496 3.464 ( 0.000 9.267 -0.000) 9.267 3.464 ( 0.000 9.267 0.000) 9.267 3.807 ( 0.000 10.692 -0.000) 10.692 3.807 ( 0.000 10.692 0.000) 10.692 3.861 ( -0.000 1.835 -0.000) 1.835 3.861 ( -0.000 1.835 0.000) 1.835 3.898 ( 0.000 7.538 -0.000) 7.538 3.898 ( 0.000 7.538 0.000) 7.538 4.587 ( -0.000 -5.770 -0.000) 5.770 4.587 ( 0.000 -5.770 0.000) 5.770 4.600 ( -0.000 -2.570 -0.000) 2.570 4.600 ( 0.000 -2.570 0.000) 2.570 4.720 ( 0.000 -0.510 -0.000) 0.510 4.720 ( 0.000 -0.510 0.000) 0.510 4.995 ( 0.000 -0.062 0.000) 0.062 4.995 ( 0.000 -0.062 0.000) 0.062 5.118 ( 0.000 7.805 0.000) 7.805 5.118 ( 0.000 7.805 0.000) 7.805 5.129 ( -0.000 2.229 0.000) 2.229 5.129 ( 0.000 2.229 -0.000) 2.229 5.420 ( 0.000 2.103 -0.000) 2.103 5.420 ( 0.000 2.103 0.000) 2.103 5.448 ( 0.000 22.718 -0.000) 22.718 5.448 ( 0.000 22.718 0.000) 22.718 5.753 ( 0.000 14.272 -0.000) 14.272 5.753 ( 0.000 14.272 0.000) 14.272 6.101 ( 0.000 8.223 0.000) 8.223 6.101 ( 0.000 8.223 0.000) 8.223 6.320 ( 0.000 11.820 0.000) 11.820 6.320 ( 0.000 11.820 0.000) 11.820 6.447 ( 0.000 0.498 0.000) 0.498 6.447 ( 0.000 0.498 0.000) 0.498 6.999 ( 0.000 -1.133 0.000) 1.133 6.999 ( 0.000 -1.133 0.000) 1.133 7.131 ( 0.000 2.726 0.000) 2.726 7.131 ( 0.000 2.726 0.000) 2.726 7.275 ( 0.000 -13.966 -0.000) 13.966 7.275 ( 0.000 -13.966 0.000) 13.966 7.281 ( -0.000 1.234 -0.000) 1.234 7.281 ( -0.000 1.234 0.000) 1.234 7.572 ( 0.000 2.504 -0.000) 2.504 7.572 ( 0.000 2.504 0.000) 2.504 7.578 ( 0.000 4.686 -0.000) 4.686 7.578 ( 0.000 4.686 0.000) 4.686 7.622 ( 0.000 -2.259 -0.000) 2.259 7.622 ( 0.000 -2.259 0.000) 2.259 7.676 ( 0.000 2.624 0.000) 2.624 7.676 ( 0.000 2.624 0.000) 2.624 7.776 ( 0.000 -2.345 -0.000) 2.345 7.776 ( 0.000 -2.345 0.000) 2.345 7.919 ( 0.000 -4.088 -0.000) 4.088 7.919 ( 0.000 -4.088 0.000) 4.088 8.102 ( 0.000 2.792 -0.000) 2.792 8.102 ( 0.000 2.792 0.000) 2.792 8.224 ( 0.000 -3.493 -0.000) 3.493 8.224 ( 0.000 -3.493 0.000) 3.493 8.508 ( 0.000 -2.766 -0.000) 2.766 8.508 ( 0.000 -2.766 0.000) 2.766 8.511 ( -0.000 1.072 -0.000) 1.072 8.511 ( -0.000 1.072 0.000) 1.072 9.067 ( 0.000 -1.458 -0.000) 1.458 9.067 ( 0.000 -1.458 0.000) 1.458 9.137 ( -0.000 -6.790 -0.000) 6.790 9.137 ( -0.000 -6.790 0.000) 6.790 9.385 ( 0.000 -2.024 0.000) 2.024 9.385 ( 0.000 -2.024 0.000) 2.024 9.584 ( 0.000 -11.923 0.000) 11.923 9.584 ( 0.000 -11.923 0.000) 11.923 10.173 ( 0.000 -9.263 0.000) 9.263 10.173 ( 0.000 -9.263 0.000) 9.263 10.324 ( -0.000 -6.830 -0.000) 6.830 10.324 ( -0.000 -6.830 0.000) 6.830 ======================= Grid point 180 (58/63) ======================= q-point: ( 0.00 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.760 ( 0.000 5.846 -0.097) 5.847 2.760 ( 0.000 5.846 0.097) 5.847 2.898 ( 0.000 7.615 -4.112) 8.654 2.898 ( 0.000 7.615 4.112) 8.654 3.051 ( 0.000 4.852 -0.396) 4.868 3.051 ( 0.000 4.852 0.396) 4.868 3.095 ( 0.000 5.148 -1.360) 5.325 3.095 ( 0.000 5.148 1.360) 5.325 3.458 ( 0.000 9.479 -8.873) 12.984 3.458 ( 0.000 9.479 8.873) 12.984 3.564 ( 0.000 10.761 -5.506) 12.088 3.564 ( 0.000 10.761 5.506) 12.088 3.743 ( 0.000 6.417 -1.942) 6.704 3.743 ( 0.000 6.417 1.942) 6.704 3.858 ( 0.000 5.156 -3.921) 6.477 3.858 ( 0.000 5.156 3.921) 6.477 4.027 ( 0.000 3.969 -3.362) 5.202 4.027 ( 0.000 3.969 3.362) 5.202 4.116 ( 0.000 10.676 -0.049) 10.676 4.116 ( 0.000 10.676 0.049) 10.676 4.199 ( 0.000 2.231 -0.072) 2.233 4.199 ( 0.000 2.231 0.072) 2.233 4.619 ( 0.000 -8.351 -9.598) 12.723 4.619 ( 0.000 -8.351 9.598) 12.723 4.726 ( 0.000 -6.097 -4.522) 7.591 4.726 ( 0.000 -6.097 4.522) 7.591 4.931 ( 0.000 -3.044 -2.878) 4.189 4.931 ( 0.000 -3.044 2.878) 4.189 5.073 ( 0.000 -4.698 -1.784) 5.025 5.073 ( 0.000 -4.698 1.784) 5.025 5.220 ( 0.000 -0.778 -0.065) 0.781 5.220 ( 0.000 -0.778 0.065) 0.781 5.472 ( 0.000 -0.766 -0.665) 1.014 5.472 ( 0.000 -0.766 0.665) 1.014 5.785 ( 0.000 16.578 -1.667) 16.662 5.785 ( 0.000 16.578 1.667) 16.662 5.917 ( 0.000 -11.342 -0.575) 11.357 5.917 ( 0.000 -11.342 0.575) 11.357 6.108 ( 0.000 8.560 -1.031) 8.622 6.108 ( 0.000 8.560 1.031) 8.622 6.289 ( 0.000 -0.293 -0.071) 0.301 6.289 ( 0.000 -0.293 0.071) 0.301 6.593 ( 0.000 11.308 -0.497) 11.318 6.593 ( 0.000 11.308 0.497) 11.318 6.933 ( 0.000 1.464 -1.162) 1.869 6.933 ( 0.000 1.464 1.162) 1.869 7.226 ( 0.000 5.405 -2.926) 6.147 7.226 ( 0.000 5.405 2.926) 6.147 7.259 ( 0.000 -5.775 -3.069) 6.540 7.259 ( 0.000 -5.775 3.069) 6.540 7.393 ( 0.000 -1.973 -3.216) 3.773 7.393 ( 0.000 -1.973 3.216) 3.773 7.460 ( 0.000 2.257 -2.321) 3.238 7.460 ( 0.000 2.257 2.321) 3.238 7.528 ( 0.000 0.540 -0.769) 0.939 7.528 ( 0.000 0.540 0.769) 0.939 7.662 ( 0.000 0.165 -5.024) 5.027 7.662 ( 0.000 0.165 5.024) 5.027 7.722 ( 0.000 4.904 -3.826) 6.219 7.722 ( 0.000 4.904 3.826) 6.219 7.822 ( 0.000 4.994 -3.805) 6.278 7.822 ( 0.000 4.994 3.805) 6.278 7.991 ( 0.000 3.972 -2.834) 4.879 7.991 ( 0.000 3.972 2.834) 4.879 8.057 ( 0.000 1.395 -0.574) 1.509 8.057 ( 0.000 1.395 0.574) 1.509 8.247 ( 0.000 1.796 -3.062) 3.550 8.247 ( 0.000 1.796 3.062) 3.550 8.507 ( 0.000 1.623 -11.969) 12.079 8.507 ( 0.000 1.623 11.969) 12.079 8.593 ( 0.000 -1.966 -1.747) 2.630 8.593 ( 0.000 -1.966 1.747) 2.630 8.972 ( 0.000 -3.613 -3.027) 4.714 8.972 ( 0.000 -3.613 3.027) 4.714 9.138 ( 0.000 -2.299 -1.701) 2.860 9.138 ( 0.000 -2.299 1.701) 2.860 9.242 ( 0.000 -5.191 -1.535) 5.413 9.242 ( 0.000 -5.191 1.535) 5.413 9.437 ( 0.000 -7.928 -4.942) 9.343 9.437 ( 0.000 -7.928 4.942) 9.343 9.803 ( 0.000 -5.707 -0.380) 5.719 9.803 ( 0.000 -5.707 0.380) 5.719 10.238 ( 0.000 -15.065 -3.302) 15.422 10.238 ( 0.000 -15.065 3.302) 15.422 ======================= Grid point 182 (59/63) ======================= q-point: ( 0.25 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.776 ( 1.470 5.482 -0.556) 5.703 2.776 ( 1.470 5.482 0.556) 5.703 2.908 ( 0.362 5.905 -3.411) 6.829 2.908 ( 0.362 5.905 3.411) 6.829 3.016 ( -1.884 6.899 -1.323) 7.273 3.016 ( -1.884 6.899 1.323) 7.273 3.078 ( -1.861 5.654 -1.481) 6.134 3.078 ( -1.861 5.654 1.481) 6.134 3.391 ( -3.548 10.224 -3.786) 11.465 3.391 ( -3.548 10.224 3.786) 11.465 3.604 ( 1.907 10.828 -6.515) 12.780 3.604 ( 1.907 10.828 6.515) 12.780 3.716 ( -1.409 8.773 -3.674) 9.615 3.716 ( -1.409 8.773 3.674) 9.615 3.883 ( 1.743 4.093 -3.319) 5.550 3.883 ( 1.743 4.093 3.319) 5.550 4.017 ( -1.889 7.022 -0.521) 7.290 4.017 ( -1.889 7.022 0.521) 7.290 4.114 ( -0.054 10.097 -1.217) 10.170 4.114 ( -0.054 10.097 1.217) 10.170 4.268 ( 6.081 -4.469 -0.560) 7.568 4.268 ( 6.081 -4.469 0.560) 7.568 4.557 ( -4.138 -9.031 -5.434) 11.324 4.557 ( -4.138 -9.031 5.434) 11.324 4.726 ( -0.497 -2.658 -4.399) 5.164 4.726 ( -0.497 -2.658 4.399) 5.164 4.955 ( 1.160 -3.179 -1.576) 3.733 4.955 ( 1.160 -3.179 1.576) 3.733 5.086 ( 1.532 -3.314 -1.936) 4.132 5.086 ( 1.532 -3.314 1.936) 4.132 5.202 ( -1.881 -0.835 -0.218) 2.069 5.202 ( -1.881 -0.835 0.218) 2.069 5.440 ( -1.714 -1.159 -0.911) 2.261 5.440 ( -1.714 -1.159 0.911) 2.261 5.774 ( -2.195 5.863 -0.151) 6.262 5.774 ( -2.195 5.863 0.151) 6.262 5.983 ( 7.628 -2.741 -0.675) 8.133 5.983 ( 7.628 -2.741 0.675) 8.133 6.118 ( 0.095 13.432 -1.331) 13.499 6.118 ( 0.095 13.432 1.331) 13.499 6.435 ( 10.288 0.160 -0.814) 10.321 6.435 ( 10.288 0.160 0.814) 10.321 6.586 ( -0.513 10.725 -1.316) 10.818 6.586 ( -0.513 10.725 1.316) 10.818 6.919 ( -1.126 0.634 -2.488) 2.803 6.919 ( -1.126 0.634 2.488) 2.803 7.128 ( -7.395 -1.474 -1.168) 7.631 7.128 ( -7.395 -1.474 1.168) 7.631 7.237 ( -1.520 -0.845 -0.944) 1.979 7.237 ( -1.520 -0.845 0.944) 1.979 7.329 ( -4.288 0.770 -1.744) 4.693 7.329 ( -4.288 0.770 1.744) 4.693 7.518 ( 4.191 0.486 -4.103) 5.885 7.518 ( 4.191 0.486 4.103) 5.885 7.564 ( 2.797 -0.315 -3.418) 4.428 7.564 ( 2.797 -0.315 3.418) 4.428 7.694 ( 1.460 0.008 -3.219) 3.535 7.694 ( 1.460 0.008 3.219) 3.535 7.721 ( 0.418 4.501 -2.069) 4.971 7.721 ( 0.418 4.501 2.069) 4.971 7.787 ( -2.576 3.862 -2.931) 5.490 7.787 ( -2.576 3.862 2.931) 5.490 7.949 ( -2.091 4.037 -2.402) 5.142 7.949 ( -2.091 4.037 2.402) 5.142 8.114 ( 2.067 0.507 -0.523) 2.192 8.114 ( 2.067 0.507 0.523) 2.192 8.211 ( -2.247 0.766 -3.072) 3.882 8.211 ( -2.247 0.766 3.072) 3.882 8.482 ( -1.867 -0.581 -9.452) 9.652 8.482 ( -1.867 -0.581 9.452) 9.652 8.570 ( -1.639 0.858 -3.961) 4.371 8.570 ( -1.639 0.858 3.961) 4.371 8.969 ( 0.743 -3.177 -4.617) 5.653 8.969 ( 0.743 -3.177 4.617) 5.653 9.092 ( -3.116 -5.646 -4.167) 7.678 9.092 ( -3.116 -5.646 4.167) 7.678 9.314 ( 3.998 -2.178 -1.411) 4.766 9.314 ( 3.998 -2.178 1.411) 4.766 9.414 ( -1.339 -5.675 -3.676) 6.892 9.414 ( -1.339 -5.675 3.676) 6.892 9.877 ( 5.726 -7.538 -3.590) 10.124 9.877 ( 5.726 -7.538 3.590) 10.124 10.199 ( -3.395 -13.777 -4.232) 14.807 10.199 ( -3.395 -13.777 4.232) 14.807 ======================= Grid point 184 (60/63) ======================= q-point: (-0.50 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.806 ( 0.000 3.964 -0.000) 3.964 2.806 ( 0.000 3.964 0.000) 3.964 2.895 ( 0.000 5.071 -0.000) 5.071 2.895 ( 0.000 5.071 0.000) 5.071 3.024 ( -0.000 7.580 -0.000) 7.580 3.024 ( 0.000 7.580 -0.000) 7.580 3.026 ( -0.000 8.456 0.000) 8.456 3.026 ( 0.000 8.456 0.000) 8.456 3.352 ( 0.000 10.157 -0.000) 10.157 3.352 ( 0.000 10.157 0.000) 10.157 3.619 ( 0.000 9.434 -0.000) 9.434 3.619 ( 0.000 9.434 0.000) 9.434 3.706 ( 0.000 12.350 -0.000) 12.350 3.706 ( 0.000 12.350 0.000) 12.350 3.922 ( 0.000 4.978 -0.000) 4.978 3.922 ( 0.000 4.978 0.000) 4.978 3.968 ( 0.000 4.626 -0.000) 4.626 3.968 ( 0.000 4.626 0.000) 4.626 4.114 ( 0.000 10.591 -0.000) 10.591 4.114 ( 0.000 10.591 0.000) 10.591 4.376 ( 0.000 -10.331 -0.000) 10.331 4.376 ( 0.000 -10.331 0.000) 10.331 4.488 ( 0.000 -7.440 -0.000) 7.440 4.488 ( 0.000 -7.440 0.000) 7.440 4.714 ( 0.000 0.010 -0.000) 0.010 4.714 ( 0.000 0.010 0.000) 0.010 4.964 ( 0.000 -2.629 0.000) 2.629 4.964 ( 0.000 -2.629 0.000) 2.629 5.142 ( -3.037 -1.758 -1.244) 3.723 5.142 ( 0.949 -2.513 -0.389) 2.714 5.142 ( -0.949 -0.265 0.389) 1.059 5.142 ( 3.037 -1.020 1.244) 3.437 5.423 ( 0.000 -2.092 0.000) 2.092 5.423 ( 0.000 -2.092 0.000) 2.092 5.743 ( 0.000 0.264 -0.000) 0.264 5.743 ( 0.000 0.264 0.000) 0.264 6.112 ( 0.000 0.039 -0.000) 0.039 6.112 ( 0.000 0.039 0.000) 0.039 6.113 ( -0.000 17.011 -0.000) 17.011 6.113 ( 0.000 17.011 0.000) 17.011 6.559 ( 0.000 8.435 -0.000) 8.435 6.559 ( 0.000 8.435 0.000) 8.435 6.586 ( 0.000 10.161 -0.000) 10.161 6.586 ( 0.000 10.161 0.000) 10.161 6.958 ( 0.000 -10.945 -0.000) 10.945 6.958 ( 0.000 -10.945 0.000) 10.945 6.967 ( -0.000 -1.015 -0.000) 1.015 6.967 ( -0.000 -1.015 0.000) 1.015 7.212 ( 0.000 4.994 0.000) 4.994 7.212 ( 0.000 4.994 0.000) 4.994 7.274 ( 0.000 -1.486 -0.000) 1.486 7.274 ( 0.000 -1.486 0.000) 1.486 7.580 ( 0.000 -0.670 -0.000) 0.670 7.580 ( 0.000 -0.670 0.000) 0.670 7.630 ( -0.000 0.378 -0.000) 0.378 7.630 ( -0.000 0.378 0.000) 0.378 7.667 ( 0.000 2.430 -0.000) 2.430 7.667 ( 0.000 2.430 0.000) 2.430 7.737 ( 0.000 1.524 -0.000) 1.524 7.737 ( 0.000 1.524 0.000) 1.524 7.764 ( 0.000 2.527 -0.000) 2.527 7.764 ( 0.000 2.527 0.000) 2.527 7.916 ( 0.000 4.050 -0.000) 4.050 7.916 ( 0.000 4.050 0.000) 4.050 8.126 ( 0.000 0.030 -0.000) 0.030 8.126 ( 0.000 0.030 0.000) 0.030 8.184 ( 0.000 -1.607 -0.000) 1.607 8.184 ( 0.000 -1.607 0.000) 1.607 8.458 ( 0.000 -1.092 -0.000) 1.092 8.458 ( 0.000 -1.092 0.000) 1.092 8.549 ( 0.000 3.360 -0.000) 3.360 8.549 ( 0.000 3.360 0.000) 3.360 9.010 ( 0.000 -5.298 -0.000) 5.298 9.010 ( 0.000 -5.298 0.000) 5.298 9.025 ( -0.000 -4.810 -0.000) 4.810 9.025 ( -0.000 -4.810 0.000) 4.810 9.360 ( 0.000 0.059 -0.000) 0.059 9.360 ( 0.000 0.059 0.000) 0.059 9.400 ( 0.000 -4.976 0.000) 4.976 9.400 ( 0.000 -4.976 0.000) 4.976 9.973 ( 0.000 -10.061 0.000) 10.061 9.973 ( 0.000 -10.061 0.000) 10.061 10.133 ( 0.000 -11.480 -0.000) 11.480 10.133 ( -0.000 -11.480 0.000) 11.480 ======================= Grid point 190 (61/63) ======================= q-point: ( 0.00 0.46 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.827 ( 0.000 1.364 -0.330) 1.403 2.827 ( 0.000 1.364 0.330) 1.403 2.952 ( 0.000 0.095 -1.817) 1.820 2.952 ( 0.000 0.095 1.817) 1.820 3.135 ( 0.000 2.279 -0.218) 2.290 3.135 ( 0.000 2.279 0.218) 2.290 3.160 ( 0.000 1.469 -0.466) 1.541 3.160 ( 0.000 1.469 0.466) 1.541 3.665 ( 0.000 8.373 -4.567) 9.537 3.665 ( 0.000 8.373 4.567) 9.537 3.719 ( 0.000 3.994 -4.019) 5.666 3.719 ( 0.000 3.994 4.019) 5.666 3.873 ( 0.000 3.692 -4.949) 6.174 3.873 ( 0.000 3.692 4.949) 6.174 3.947 ( 0.000 0.777 -3.414) 3.501 3.947 ( 0.000 0.777 3.414) 3.501 4.041 ( 0.000 3.844 -1.054) 3.986 4.041 ( 0.000 3.844 1.054) 3.986 4.233 ( 0.000 3.062 -1.432) 3.380 4.233 ( 0.000 3.062 1.432) 3.380 4.262 ( 0.000 -3.654 -5.009) 6.200 4.262 ( 0.000 -3.654 5.009) 6.200 4.491 ( 0.000 -3.098 -2.066) 3.724 4.491 ( 0.000 -3.098 2.066) 3.724 4.641 ( 0.000 -1.799 -3.919) 4.312 4.641 ( 0.000 -1.799 3.919) 4.312 4.954 ( 0.000 5.537 -0.402) 5.551 4.954 ( 0.000 5.537 0.402) 5.551 5.029 ( 0.000 2.527 -0.044) 2.528 5.029 ( 0.000 2.527 0.044) 2.528 5.197 ( 0.000 -0.934 -1.020) 1.383 5.197 ( 0.000 -0.934 1.020) 1.383 5.422 ( 0.000 -5.936 -2.775) 6.553 5.422 ( 0.000 -5.936 2.775) 6.553 5.510 ( 0.000 -15.917 -4.559) 16.557 5.510 ( 0.000 -15.917 4.559) 16.557 6.012 ( 0.000 6.464 -5.468) 8.467 6.012 ( 0.000 6.464 5.468) 8.467 6.175 ( 0.000 -3.659 -4.249) 5.608 6.175 ( 0.000 -3.659 4.249) 5.608 6.472 ( 0.000 12.251 -2.636) 12.531 6.472 ( 0.000 12.251 2.636) 12.531 6.717 ( 0.000 0.193 -0.979) 0.998 6.717 ( 0.000 0.193 0.979) 0.998 6.976 ( 0.000 2.543 -0.747) 2.650 6.976 ( 0.000 2.543 0.747) 2.650 7.130 ( 0.000 -3.738 -0.053) 3.738 7.130 ( 0.000 -3.738 0.053) 3.738 7.303 ( 0.000 2.304 -2.533) 3.424 7.303 ( 0.000 2.304 2.533) 3.424 7.375 ( 0.000 -2.971 -1.853) 3.502 7.375 ( 0.000 -2.971 1.853) 3.502 7.519 ( 0.000 4.123 -1.805) 4.501 7.519 ( 0.000 4.123 1.805) 4.501 7.566 ( 0.000 0.328 -1.803) 1.833 7.566 ( 0.000 0.328 1.803) 1.833 7.653 ( 0.000 0.171 -4.215) 4.218 7.653 ( 0.000 0.171 4.215) 4.218 7.769 ( 0.000 -0.090 -3.228) 3.229 7.769 ( 0.000 -0.090 3.228) 3.229 7.978 ( 0.000 9.986 -1.936) 10.172 7.978 ( 0.000 9.986 1.936) 10.172 8.060 ( 0.000 1.897 -3.937) 4.370 8.060 ( 0.000 1.897 3.937) 4.370 8.082 ( 0.000 1.072 -0.857) 1.373 8.082 ( 0.000 1.072 0.857) 1.373 8.217 ( 0.000 -7.231 -1.777) 7.446 8.217 ( 0.000 -7.231 1.777) 7.446 8.532 ( 0.000 4.922 -4.864) 6.919 8.532 ( 0.000 4.922 4.864) 6.919 8.702 ( 0.000 6.551 -2.006) 6.852 8.702 ( 0.000 6.551 2.006) 6.852 8.828 ( 0.000 -4.254 -0.764) 4.322 8.828 ( 0.000 -4.254 0.764) 4.322 9.012 ( 0.000 -11.793 -2.152) 11.988 9.012 ( 0.000 -11.793 2.152) 11.988 9.201 ( 0.000 0.317 -0.777) 0.839 9.201 ( 0.000 0.317 0.777) 0.839 9.394 ( 0.000 2.628 -3.350) 4.258 9.394 ( 0.000 2.628 3.350) 4.258 9.738 ( 0.000 1.360 -0.255) 1.384 9.738 ( 0.000 1.360 0.255) 1.384 9.927 ( 0.000 -13.827 -1.371) 13.894 9.927 ( 0.000 -13.827 1.371) 13.894 ======================= Grid point 192 (62/63) ======================= q-point: ( 0.25 0.46 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.847 ( 1.667 1.873 -0.362) 2.533 2.847 ( 1.667 1.873 0.362) 2.533 2.945 ( -0.838 -0.277 -1.474) 1.718 2.945 ( -0.838 -0.277 1.474) 1.718 3.120 ( -0.684 2.543 -0.609) 2.703 3.120 ( -0.684 2.543 0.609) 2.703 3.149 ( -1.008 1.529 -0.571) 1.918 3.149 ( -1.008 1.529 0.571) 1.918 3.629 ( -1.661 11.441 -0.975) 11.602 3.629 ( -1.661 11.441 0.975) 11.602 3.757 ( 1.889 1.776 -5.892) 6.437 3.757 ( 1.889 1.776 5.892) 6.437 3.867 ( -0.950 3.826 -4.517) 5.995 3.867 ( -0.950 3.826 4.517) 5.995 3.952 ( 0.560 3.218 -2.830) 4.321 3.952 ( 0.560 3.218 2.830) 4.321 4.071 ( 2.187 -2.774 -2.008) 4.063 4.071 ( 2.187 -2.774 2.008) 4.063 4.189 ( -4.682 0.601 -6.097) 7.711 4.189 ( -4.682 0.601 6.097) 7.711 4.251 ( 1.975 1.490 -1.722) 3.014 4.251 ( 1.975 1.490 1.722) 3.014 4.453 ( -3.399 -2.720 -1.985) 4.785 4.453 ( -3.399 -2.720 1.985) 4.785 4.706 ( 4.719 0.570 -3.849) 6.116 4.706 ( 4.719 0.570 3.849) 6.116 4.946 ( -1.963 4.223 -1.008) 4.765 4.946 ( -1.963 4.223 1.008) 4.765 5.033 ( 1.799 -1.376 -0.687) 2.367 5.033 ( 1.799 -1.376 0.687) 2.367 5.174 ( -2.265 -1.658 -1.200) 3.052 5.174 ( -2.265 -1.658 1.200) 3.052 5.401 ( -1.185 -1.574 -3.319) 3.860 5.401 ( -1.185 -1.574 3.319) 3.860 5.522 ( 0.478 -14.870 -2.900) 15.158 5.522 ( 0.478 -14.870 2.900) 15.158 6.109 ( 7.242 7.042 -4.005) 10.866 6.109 ( 7.242 7.042 4.005) 10.866 6.242 ( 4.525 -3.633 -2.623) 6.368 6.242 ( 4.525 -3.633 2.623) 6.368 6.537 ( 6.335 9.723 -0.966) 11.645 6.537 ( 6.335 9.723 0.966) 11.645 6.715 ( 0.132 0.940 -0.853) 1.276 6.715 ( 0.132 0.940 0.853) 1.276 6.952 ( -2.304 2.053 -2.276) 3.835 6.952 ( -2.304 2.053 2.276) 3.835 7.071 ( -6.288 -2.738 -1.043) 6.937 7.071 ( -6.288 -2.738 1.043) 6.937 7.262 ( -1.848 2.036 -1.256) 3.023 7.262 ( -1.848 2.036 1.256) 3.023 7.353 ( -1.884 -0.372 -1.667) 2.543 7.353 ( -1.884 -0.372 1.667) 2.543 7.542 ( 2.328 2.549 -3.403) 4.848 7.542 ( 2.328 2.549 3.403) 4.848 7.597 ( 2.020 1.142 -0.613) 2.400 7.597 ( 2.020 1.142 0.613) 2.400 7.655 ( 0.370 -1.752 -2.586) 3.146 7.655 ( 0.370 -1.752 2.586) 3.146 7.758 ( -1.100 -0.434 -2.904) 3.135 7.758 ( -1.100 -0.434 2.904) 3.135 7.929 ( -3.447 9.567 -1.446) 10.271 7.929 ( -3.447 9.567 1.446) 10.271 8.039 ( -1.142 3.381 -0.056) 3.569 8.039 ( -1.142 3.381 0.056) 3.569 8.106 ( 0.499 -1.241 -0.321) 1.375 8.106 ( 0.499 -1.241 0.321) 1.375 8.146 ( -5.096 -7.979 -2.500) 9.792 8.146 ( -5.096 -7.979 2.500) 9.792 8.534 ( 0.425 6.799 -3.981) 7.890 8.534 ( 0.425 6.799 3.981) 7.890 8.671 ( -2.158 5.255 -2.137) 6.069 8.671 ( -2.158 5.255 2.137) 6.069 8.840 ( 0.894 -5.342 -0.084) 5.417 8.840 ( 0.894 -5.342 0.084) 5.417 8.943 ( -3.617 -9.329 -1.935) 10.191 8.943 ( -3.617 -9.329 1.935) 10.191 9.302 ( 5.993 0.403 -0.708) 6.048 9.302 ( 5.993 0.403 0.708) 6.048 9.410 ( 0.759 3.183 -3.135) 4.531 9.410 ( 0.759 3.183 3.135) 4.531 9.767 ( 2.323 -0.925 -1.289) 2.813 9.767 ( 2.323 -0.925 1.289) 2.813 9.913 ( -1.205 -12.579 -2.259) 12.837 9.913 ( -1.205 -12.579 2.259) 12.837 ======================= Grid point 194 (63/63) ======================= q-point: (-0.50 0.46 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.877 ( 0.000 3.049 -0.000) 3.049 2.877 ( 0.000 3.049 0.000) 3.049 2.924 ( 0.000 -1.142 -0.000) 1.142 2.924 ( 0.000 -1.142 0.000) 1.142 3.122 ( -0.000 2.304 -0.000) 2.304 3.122 ( -0.000 2.304 0.000) 2.304 3.126 ( 0.000 1.965 -0.000) 1.965 3.126 ( 0.000 1.965 0.000) 1.965 3.614 ( 0.000 13.750 -0.000) 13.750 3.614 ( 0.000 13.750 0.000) 13.750 3.767 ( 0.000 2.822 -0.000) 2.822 3.767 ( 0.000 2.822 0.000) 2.822 3.866 ( 0.000 3.370 -0.000) 3.370 3.866 ( 0.000 3.370 0.000) 3.370 3.960 ( 0.000 -7.699 -0.000) 7.699 3.960 ( 0.000 -7.699 0.000) 7.699 4.090 ( 0.000 8.360 -0.000) 8.360 4.090 ( 0.000 8.360 0.000) 8.360 4.124 ( 0.000 0.265 0.000) 0.265 4.124 ( 0.000 0.265 0.000) 0.265 4.342 ( -0.000 -4.653 0.000) 4.653 4.342 ( 0.000 -4.653 0.000) 4.653 4.354 ( 0.000 -0.226 0.000) 0.226 4.354 ( 0.000 -0.226 -0.000) 0.226 4.779 ( 0.000 7.280 0.000) 7.280 4.779 ( 0.000 7.280 0.000) 7.280 4.902 ( 0.000 -3.615 0.000) 3.615 4.902 ( 0.000 -3.615 0.000) 3.615 5.087 ( 0.000 -1.202 0.000) 1.202 5.087 ( 0.000 -1.202 0.000) 1.202 5.118 ( 0.000 -2.368 0.000) 2.368 5.118 ( 0.000 -2.368 0.000) 2.368 5.388 ( 0.000 0.534 0.000) 0.534 5.388 ( 0.000 0.534 0.000) 0.534 5.524 ( 0.000 -13.075 0.000) 13.075 5.524 ( 0.000 -13.075 0.000) 13.075 6.215 ( 0.000 5.995 -0.000) 5.995 6.215 ( 0.000 5.995 0.000) 5.995 6.296 ( 0.000 -0.203 0.000) 0.203 6.296 ( 0.000 -0.203 0.000) 0.203 6.671 ( 0.000 5.486 -0.000) 5.486 6.671 ( 0.000 5.486 0.000) 5.486 6.727 ( -0.000 2.016 -0.000) 2.016 6.727 ( -0.000 2.016 0.000) 2.016 6.899 ( 0.000 2.081 -0.000) 2.081 6.899 ( 0.000 2.081 0.000) 2.081 6.944 ( 0.000 -1.670 -0.000) 1.670 6.944 ( 0.000 -1.670 0.000) 1.670 7.271 ( 0.000 1.568 -0.000) 1.568 7.271 ( -0.000 1.568 0.000) 1.568 7.291 ( 0.000 1.259 -0.000) 1.259 7.291 ( 0.000 1.259 0.000) 1.259 7.596 ( -0.000 2.335 -0.000) 2.335 7.596 ( -0.000 2.335 0.000) 2.335 7.647 ( 0.000 1.515 -0.000) 1.515 7.647 ( 0.000 1.515 0.000) 1.515 7.676 ( 0.000 -3.668 -0.000) 3.668 7.676 ( 0.000 -3.668 0.000) 3.668 7.691 ( 0.000 -0.348 -0.000) 0.348 7.691 ( 0.000 -0.348 0.000) 0.348 7.890 ( -0.000 6.997 -0.000) 6.997 7.890 ( -0.000 6.997 0.000) 6.997 8.004 ( 0.000 1.132 -0.000) 1.132 8.004 ( 0.000 1.132 0.000) 1.132 8.087 ( 0.000 -4.801 -0.000) 4.801 8.087 ( 0.000 -4.801 0.000) 4.801 8.109 ( 0.000 -1.935 -0.000) 1.935 8.109 ( 0.000 -1.935 0.000) 1.935 8.545 ( 0.000 8.507 -0.000) 8.507 8.545 ( 0.000 8.507 0.000) 8.507 8.641 ( 0.000 3.408 0.000) 3.408 8.641 ( 0.000 3.408 0.000) 3.408 8.855 ( 0.000 -6.862 -0.000) 6.862 8.855 ( 0.000 -6.862 0.000) 6.862 8.899 ( 0.000 -7.243 0.000) 7.243 8.899 ( -0.000 -7.243 0.000) 7.243 9.390 ( 0.000 2.553 -0.000) 2.553 9.390 ( 0.000 2.553 -0.000) 2.553 9.404 ( 0.000 2.643 0.000) 2.643 9.404 ( -0.000 2.643 0.000) 2.643 9.805 ( 0.000 -3.937 0.000) 3.937 9.805 ( 0.000 -3.937 0.000) 3.937 9.890 ( 0.000 -10.597 -0.000) 10.597 9.890 ( -0.000 -10.597 0.000) 10.597 =================== 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 3/17472 10.0 1381.371 1903.261 3114.547 0.000 0.000 0.000 3/17472 20.0 339.577 620.747 516.895 0.000 0.000 0.000 3/17472 30.0 101.476 200.010 141.853 0.000 0.000 0.000 3/17472 40.0 45.857 97.232 62.350 0.000 0.000 0.000 3/17472 50.0 26.560 59.597 35.424 0.000 0.000 0.000 3/17472 60.0 17.760 41.427 23.289 0.000 0.000 0.000 3/17472 70.0 13.012 31.193 16.804 0.000 0.000 0.000 3/17472 80.0 10.150 24.831 12.930 0.000 0.000 0.000 3/17472 90.0 8.281 20.580 10.424 0.000 0.000 0.000 3/17472 100.0 6.985 17.575 8.701 0.000 0.000 0.000 3/17472 110.0 6.041 15.355 7.458 0.000 0.000 0.000 3/17472 120.0 5.327 13.652 6.525 0.000 0.000 0.000 3/17472 130.0 4.769 12.306 5.802 0.000 0.000 0.000 3/17472 140.0 4.322 11.215 5.228 0.000 0.000 0.000 3/17472 150.0 3.955 10.313 4.760 0.000 0.000 0.000 3/17472 160.0 3.649 9.553 4.372 0.000 0.000 0.000 3/17472 170.0 3.389 8.904 4.045 0.000 0.000 0.000 3/17472 180.0 3.166 8.342 3.766 0.000 0.000 0.000 3/17472 190.0 2.972 7.851 3.524 0.000 0.000 0.000 3/17472 200.0 2.802 7.417 3.313 0.000 0.000 0.000 3/17472 210.0 2.651 7.031 3.127 0.000 0.000 0.000 3/17472 220.0 2.516 6.685 2.962 0.000 0.000 0.000 3/17472 230.0 2.395 6.372 2.814 0.000 0.000 0.000 3/17472 240.0 2.285 6.089 2.681 0.000 0.000 0.000 3/17472 250.0 2.185 5.831 2.560 0.000 0.000 0.000 3/17472 260.0 2.095 5.594 2.450 0.000 0.000 0.000 3/17472 270.0 2.011 5.377 2.350 0.000 0.000 0.000 3/17472 280.0 1.934 5.176 2.258 0.000 0.000 0.000 3/17472 290.0 1.863 4.990 2.173 0.000 0.000 0.000 3/17472 300.0 1.798 4.817 2.094 0.000 0.000 0.000 3/17472 310.0 1.737 4.656 2.021 0.000 0.000 0.000 3/17472 320.0 1.679 4.506 1.953 0.000 0.000 0.000 3/17472 330.0 1.626 4.366 1.890 0.000 0.000 0.000 3/17472 340.0 1.576 4.234 1.831 0.000 0.000 0.000 3/17472 350.0 1.529 4.110 1.775 0.000 0.000 0.000 3/17472 360.0 1.485 3.993 1.723 0.000 0.000 0.000 3/17472 370.0 1.444 3.882 1.674 0.000 0.000 0.000 3/17472 380.0 1.404 3.778 1.627 0.000 0.000 0.000 3/17472 390.0 1.367 3.679 1.583 0.000 0.000 0.000 3/17472 400.0 1.332 3.586 1.542 0.000 0.000 0.000 3/17472 410.0 1.299 3.497 1.503 0.000 0.000 0.000 3/17472 420.0 1.267 3.412 1.465 0.000 0.000 0.000 3/17472 430.0 1.237 3.332 1.430 0.000 0.000 0.000 3/17472 440.0 1.208 3.255 1.396 0.000 0.000 0.000 3/17472 450.0 1.180 3.182 1.364 0.000 0.000 0.000 3/17472 460.0 1.154 3.112 1.333 0.000 0.000 0.000 3/17472 470.0 1.129 3.045 1.304 0.000 0.000 0.000 3/17472 480.0 1.105 2.980 1.276 0.000 0.000 0.000 3/17472 490.0 1.082 2.919 1.249 0.000 0.000 0.000 3/17472 500.0 1.060 2.860 1.223 0.000 0.000 0.000 3/17472 510.0 1.039 2.803 1.199 0.000 0.000 0.000 3/17472 520.0 1.019 2.749 1.175 0.000 0.000 0.000 3/17472 530.0 0.999 2.697 1.152 0.000 0.000 0.000 3/17472 540.0 0.980 2.646 1.131 0.000 0.000 0.000 3/17472 550.0 0.962 2.598 1.109 0.000 0.000 0.000 3/17472 560.0 0.945 2.551 1.089 0.000 0.000 0.000 3/17472 570.0 0.928 2.506 1.070 0.000 0.000 0.000 3/17472 580.0 0.912 2.463 1.051 0.000 0.000 0.000 3/17472 590.0 0.896 2.421 1.033 0.000 0.000 0.000 3/17472 600.0 0.881 2.380 1.015 0.000 0.000 0.000 3/17472 610.0 0.866 2.341 0.998 0.000 0.000 0.000 3/17472 620.0 0.852 2.303 0.982 0.000 0.000 0.000 3/17472 630.0 0.839 2.266 0.966 0.000 0.000 0.000 3/17472 640.0 0.825 2.230 0.951 0.000 0.000 0.000 3/17472 650.0 0.812 2.196 0.936 0.000 0.000 0.000 3/17472 660.0 0.800 2.163 0.921 0.000 0.000 0.000 3/17472 670.0 0.788 2.130 0.907 0.000 0.000 0.000 3/17472 680.0 0.776 2.099 0.894 0.000 0.000 0.000 3/17472 690.0 0.765 2.068 0.881 0.000 0.000 0.000 3/17472 700.0 0.754 2.039 0.868 0.000 0.000 0.000 3/17472 710.0 0.743 2.010 0.855 0.000 0.000 0.000 3/17472 720.0 0.733 1.982 0.843 0.000 0.000 0.000 3/17472 730.0 0.723 1.954 0.832 0.000 0.000 0.000 3/17472 740.0 0.713 1.928 0.820 0.000 0.000 0.000 3/17472 750.0 0.703 1.902 0.809 0.000 0.000 0.000 3/17472 760.0 0.694 1.877 0.798 0.000 0.000 0.000 3/17472 770.0 0.685 1.853 0.788 0.000 0.000 0.000 3/17472 780.0 0.676 1.829 0.778 0.000 0.000 0.000 3/17472 790.0 0.667 1.806 0.768 0.000 0.000 0.000 3/17472 800.0 0.659 1.783 0.758 0.000 0.000 0.000 3/17472 810.0 0.651 1.761 0.749 0.000 0.000 0.000 3/17472 820.0 0.643 1.739 0.739 0.000 0.000 0.000 3/17472 830.0 0.635 1.718 0.730 0.000 0.000 0.000 3/17472 840.0 0.628 1.698 0.722 0.000 0.000 0.000 3/17472 850.0 0.620 1.678 0.713 0.000 0.000 0.000 3/17472 860.0 0.613 1.658 0.705 0.000 0.000 0.000 3/17472 870.0 0.606 1.639 0.697 0.000 0.000 0.000 3/17472 880.0 0.599 1.621 0.689 0.000 0.000 0.000 3/17472 890.0 0.592 1.602 0.681 0.000 0.000 0.000 3/17472 900.0 0.586 1.585 0.673 0.000 0.000 0.000 3/17472 910.0 0.579 1.567 0.666 0.000 0.000 0.000 3/17472 920.0 0.573 1.550 0.658 0.000 0.000 0.000 3/17472 930.0 0.567 1.533 0.651 0.000 0.000 0.000 3/17472 940.0 0.560 1.517 0.644 0.000 0.000 0.000 3/17472 950.0 0.555 1.501 0.637 0.000 0.000 0.000 3/17472 960.0 0.549 1.485 0.631 0.000 0.000 0.000 3/17472 970.0 0.543 1.470 0.624 0.000 0.000 0.000 3/17472 980.0 0.538 1.455 0.618 0.000 0.000 0.000 3/17472 990.0 0.532 1.440 0.612 0.000 0.000 0.000 3/17472 1000.0 0.527 1.426 0.605 0.000 0.000 0.000 3/17472 Thermal conductivity related properties were written into "kappa-m4134.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 03:45:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|