----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 07:58:04]------------------------- 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: [3 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnna (52) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.088982440000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.147300290000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.556970820000000 Atomic positions (fractional): *1 Ge 0.25000000000000 0.00000000000000 0.76444613558672 72.640 2 Ge 0.25000000000000 0.50000000000000 0.73555386441328 72.640 3 Ge 0.75000000000000 0.00000000000000 0.23555386441328 72.640 4 Ge 0.75000000000000 0.50000000000000 0.26444613558672 72.640 *5 Ge 0.29556676635158 0.25000000000000 0.25000000000000 72.640 6 Ge 0.20443323364842 0.75000000000000 0.25000000000000 72.640 7 Ge 0.70443323364842 0.75000000000000 0.75000000000000 72.640 8 Ge 0.79556676635158 0.25000000000000 0.75000000000000 72.640 *9 As 0.07843993854145 0.41397529852213 0.12556254411236 74.922 10 As 0.07843993854145 0.08602470147787 0.37443745588764 74.922 11 As 0.42156006145855 0.91397529852213 0.37443745588764 74.922 12 As 0.42156006145855 0.58602470147787 0.12556254411236 74.922 13 As 0.92156006145855 0.58602470147787 0.87443745588764 74.922 14 As 0.92156006145855 0.91397529852213 0.62556254411236 74.922 15 As 0.57843993854145 0.08602470147787 0.62556254411236 74.922 16 As 0.57843993854145 0.41397529852213 0.87443745588764 74.922 *17 Se 0.92205861111563 0.84130744720245 0.10567016883389 78.960 18 Se 0.92205861111563 0.65869255279755 0.39432983116611 78.960 19 Se 0.57794138888437 0.34130744720245 0.39432983116611 78.960 20 Se 0.57794138888437 0.15869255279755 0.10567016883389 78.960 21 Se 0.07794138888437 0.15869255279755 0.89432983116611 78.960 22 Se 0.07794138888437 0.34130744720245 0.60567016883389 78.960 23 Se 0.42205861111563 0.65869255279755 0.60567016883389 78.960 24 Se 0.42205861111563 0.84130744720245 0.89432983116611 78.960 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.088982440000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.147300290000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.556970820000000 Atomic positions (fractional): *1 Ge 0.25000000000000 0.00000000000000 0.76444613558672 72.640 > 1 2 Ge 0.25000000000000 0.50000000000000 0.73555386441328 72.640 > 2 3 Ge 0.75000000000000 0.00000000000000 0.23555386441328 72.640 > 3 4 Ge 0.75000000000000 0.50000000000000 0.26444613558672 72.640 > 4 *5 Ge 0.29556676635158 0.25000000000000 0.25000000000000 72.640 > 5 6 Ge 0.20443323364842 0.75000000000000 0.25000000000000 72.640 > 6 7 Ge 0.70443323364842 0.75000000000000 0.75000000000000 72.640 > 7 8 Ge 0.79556676635158 0.25000000000000 0.75000000000000 72.640 > 8 *9 As 0.07843993854145 0.41397529852213 0.12556254411236 74.922 > 9 10 As 0.07843993854145 0.08602470147787 0.37443745588764 74.922 > 10 11 As 0.42156006145855 0.91397529852213 0.37443745588764 74.922 > 11 12 As 0.42156006145855 0.58602470147787 0.12556254411236 74.922 > 12 13 As 0.92156006145855 0.58602470147787 0.87443745588764 74.922 > 13 14 As 0.92156006145855 0.91397529852213 0.62556254411236 74.922 > 14 15 As 0.57843993854145 0.08602470147787 0.62556254411236 74.922 > 15 16 As 0.57843993854145 0.41397529852213 0.87443745588764 74.922 > 16 *17 Se 0.92205861111563 0.84130744720245 0.10567016883389 78.960 > 17 18 Se 0.92205861111563 0.65869255279755 0.39432983116611 78.960 > 18 19 Se 0.57794138888437 0.34130744720245 0.39432983116611 78.960 > 19 20 Se 0.57794138888437 0.15869255279755 0.10567016883389 78.960 > 20 21 Se 0.07794138888437 0.15869255279755 0.89432983116611 78.960 > 21 22 Se 0.07794138888437 0.34130744720245 0.60567016883389 78.960 > 22 23 Se 0.42205861111563 0.65869255279755 0.60567016883389 78.960 > 23 24 Se 0.42205861111563 0.84130744720245 0.89432983116611 78.960 > 24 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.266947320000000 0.000000000000000 0.000000000000000 b 0.000000000000000 20.294600580000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.556970820000000 Atomic positions (fractional): *1 Ge 0.08333333333333 0.00000000000000 0.76444613558672 72.640 > 1 2 Ge 0.41666666666667 0.00000000000000 0.76444613558672 72.640 > 1 3 Ge 0.75000000000000 0.00000000000000 0.76444613558672 72.640 > 1 4 Ge 0.08333333333333 0.50000000000000 0.76444613558672 72.640 > 1 5 Ge 0.41666666666667 0.50000000000000 0.76444613558672 72.640 > 1 6 Ge 0.75000000000000 0.50000000000000 0.76444613558672 72.640 > 1 7 Ge 0.08333333333333 0.25000000000000 0.73555386441328 72.640 > 2 8 Ge 0.41666666666667 0.25000000000000 0.73555386441328 72.640 > 2 9 Ge 0.75000000000000 0.25000000000000 0.73555386441328 72.640 > 2 10 Ge 0.08333333333333 0.75000000000000 0.73555386441328 72.640 > 2 11 Ge 0.41666666666667 0.75000000000000 0.73555386441328 72.640 > 2 12 Ge 0.75000000000000 0.75000000000000 0.73555386441328 72.640 > 2 13 Ge 0.25000000000000 0.00000000000000 0.23555386441328 72.640 > 3 14 Ge 0.58333333333333 0.00000000000000 0.23555386441328 72.640 > 3 15 Ge 0.91666666666667 0.00000000000000 0.23555386441328 72.640 > 3 16 Ge 0.25000000000000 0.50000000000000 0.23555386441328 72.640 > 3 17 Ge 0.58333333333333 0.50000000000000 0.23555386441328 72.640 > 3 18 Ge 0.91666666666667 0.50000000000000 0.23555386441328 72.640 > 3 19 Ge 0.25000000000000 0.25000000000000 0.26444613558672 72.640 > 4 20 Ge 0.58333333333333 0.25000000000000 0.26444613558672 72.640 > 4 21 Ge 0.91666666666667 0.25000000000000 0.26444613558672 72.640 > 4 22 Ge 0.25000000000000 0.75000000000000 0.26444613558672 72.640 > 4 23 Ge 0.58333333333333 0.75000000000000 0.26444613558672 72.640 > 4 24 Ge 0.91666666666667 0.75000000000000 0.26444613558672 72.640 > 4 *25 Ge 0.09852225545053 0.12500000000000 0.25000000000000 72.640 > 5 26 Ge 0.43185558878386 0.12500000000000 0.25000000000000 72.640 > 5 27 Ge 0.76518892211719 0.12500000000000 0.25000000000000 72.640 > 5 28 Ge 0.09852225545053 0.62500000000000 0.25000000000000 72.640 > 5 29 Ge 0.43185558878386 0.62500000000000 0.25000000000000 72.640 > 5 30 Ge 0.76518892211719 0.62500000000000 0.25000000000000 72.640 > 5 31 Ge 0.06814441121614 0.37500000000000 0.25000000000000 72.640 > 6 32 Ge 0.40147774454947 0.37500000000000 0.25000000000000 72.640 > 6 33 Ge 0.73481107788281 0.37500000000000 0.25000000000000 72.640 > 6 34 Ge 0.06814441121614 0.87500000000000 0.25000000000000 72.640 > 6 35 Ge 0.40147774454947 0.87500000000000 0.25000000000000 72.640 > 6 36 Ge 0.73481107788281 0.87500000000000 0.25000000000000 72.640 > 6 37 Ge 0.23481107788281 0.37500000000000 0.75000000000000 72.640 > 7 38 Ge 0.56814441121614 0.37500000000000 0.75000000000000 72.640 > 7 39 Ge 0.90147774454947 0.37500000000000 0.75000000000000 72.640 > 7 40 Ge 0.23481107788281 0.87500000000000 0.75000000000000 72.640 > 7 41 Ge 0.56814441121614 0.87500000000000 0.75000000000000 72.640 > 7 42 Ge 0.90147774454947 0.87500000000000 0.75000000000000 72.640 > 7 43 Ge 0.26518892211719 0.12500000000000 0.75000000000000 72.640 > 8 44 Ge 0.59852225545053 0.12500000000000 0.75000000000000 72.640 > 8 45 Ge 0.93185558878386 0.12500000000000 0.75000000000000 72.640 > 8 46 Ge 0.26518892211719 0.62500000000000 0.75000000000000 72.640 > 8 47 Ge 0.59852225545053 0.62500000000000 0.75000000000000 72.640 > 8 48 Ge 0.93185558878386 0.62500000000000 0.75000000000000 72.640 > 8 *49 As 0.02614664618048 0.20698764926106 0.12556254411236 74.922 > 9 50 As 0.35947997951382 0.20698764926106 0.12556254411236 74.922 > 9 51 As 0.69281331284715 0.20698764926106 0.12556254411236 74.922 > 9 52 As 0.02614664618048 0.70698764926106 0.12556254411236 74.922 > 9 53 As 0.35947997951382 0.70698764926106 0.12556254411236 74.922 > 9 54 As 0.69281331284715 0.70698764926106 0.12556254411236 74.922 > 9 55 As 0.02614664618048 0.04301235073894 0.37443745588764 74.922 > 10 56 As 0.35947997951382 0.04301235073894 0.37443745588764 74.922 > 10 57 As 0.69281331284715 0.04301235073894 0.37443745588764 74.922 > 10 58 As 0.02614664618048 0.54301235073894 0.37443745588764 74.922 > 10 59 As 0.35947997951382 0.54301235073894 0.37443745588764 74.922 > 10 60 As 0.69281331284715 0.54301235073894 0.37443745588764 74.922 > 10 61 As 0.14052002048618 0.45698764926106 0.37443745588764 74.922 > 11 62 As 0.47385335381952 0.45698764926106 0.37443745588764 74.922 > 11 63 As 0.80718668715285 0.45698764926106 0.37443745588764 74.922 > 11 64 As 0.14052002048618 0.95698764926106 0.37443745588764 74.922 > 11 65 As 0.47385335381952 0.95698764926106 0.37443745588764 74.922 > 11 66 As 0.80718668715285 0.95698764926106 0.37443745588764 74.922 > 11 67 As 0.14052002048618 0.29301235073894 0.12556254411236 74.922 > 12 68 As 0.47385335381952 0.29301235073894 0.12556254411236 74.922 > 12 69 As 0.80718668715285 0.29301235073894 0.12556254411236 74.922 > 12 70 As 0.14052002048618 0.79301235073894 0.12556254411236 74.922 > 12 71 As 0.47385335381952 0.79301235073894 0.12556254411236 74.922 > 12 72 As 0.80718668715285 0.79301235073894 0.12556254411236 74.922 > 12 73 As 0.30718668715285 0.29301235073894 0.87443745588764 74.922 > 13 74 As 0.64052002048618 0.29301235073894 0.87443745588764 74.922 > 13 75 As 0.97385335381952 0.29301235073894 0.87443745588764 74.922 > 13 76 As 0.30718668715285 0.79301235073894 0.87443745588764 74.922 > 13 77 As 0.64052002048618 0.79301235073894 0.87443745588764 74.922 > 13 78 As 0.97385335381952 0.79301235073894 0.87443745588764 74.922 > 13 79 As 0.30718668715285 0.45698764926106 0.62556254411236 74.922 > 14 80 As 0.64052002048618 0.45698764926106 0.62556254411236 74.922 > 14 81 As 0.97385335381952 0.45698764926106 0.62556254411236 74.922 > 14 82 As 0.30718668715285 0.95698764926106 0.62556254411236 74.922 > 14 83 As 0.64052002048618 0.95698764926106 0.62556254411236 74.922 > 14 84 As 0.97385335381952 0.95698764926106 0.62556254411236 74.922 > 14 85 As 0.19281331284715 0.04301235073894 0.62556254411236 74.922 > 15 86 As 0.52614664618048 0.04301235073894 0.62556254411236 74.922 > 15 87 As 0.85947997951382 0.04301235073894 0.62556254411236 74.922 > 15 88 As 0.19281331284715 0.54301235073894 0.62556254411236 74.922 > 15 89 As 0.52614664618048 0.54301235073894 0.62556254411236 74.922 > 15 90 As 0.85947997951382 0.54301235073894 0.62556254411236 74.922 > 15 91 As 0.19281331284715 0.20698764926106 0.87443745588764 74.922 > 16 92 As 0.52614664618048 0.20698764926106 0.87443745588764 74.922 > 16 93 As 0.85947997951382 0.20698764926106 0.87443745588764 74.922 > 16 94 As 0.19281331284715 0.70698764926106 0.87443745588764 74.922 > 16 95 As 0.52614664618048 0.70698764926106 0.87443745588764 74.922 > 16 96 As 0.85947997951382 0.70698764926106 0.87443745588764 74.922 > 16 *97 Se 0.30735287037188 0.42065372360123 0.10567016883389 78.960 > 17 98 Se 0.64068620370521 0.42065372360123 0.10567016883389 78.960 > 17 99 Se 0.97401953703854 0.42065372360123 0.10567016883389 78.960 > 17 100 Se 0.30735287037188 0.92065372360123 0.10567016883389 78.960 > 17 101 Se 0.64068620370521 0.92065372360123 0.10567016883389 78.960 > 17 102 Se 0.97401953703854 0.92065372360123 0.10567016883389 78.960 > 17 103 Se 0.30735287037188 0.32934627639877 0.39432983116611 78.960 > 18 104 Se 0.64068620370521 0.32934627639877 0.39432983116611 78.960 > 18 105 Se 0.97401953703854 0.32934627639877 0.39432983116611 78.960 > 18 106 Se 0.30735287037188 0.82934627639877 0.39432983116611 78.960 > 18 107 Se 0.64068620370521 0.82934627639877 0.39432983116611 78.960 > 18 108 Se 0.97401953703854 0.82934627639877 0.39432983116611 78.960 > 18 109 Se 0.19264712962812 0.17065372360123 0.39432983116611 78.960 > 19 110 Se 0.52598046296146 0.17065372360123 0.39432983116611 78.960 > 19 111 Se 0.85931379629479 0.17065372360123 0.39432983116611 78.960 > 19 112 Se 0.19264712962812 0.67065372360123 0.39432983116611 78.960 > 19 113 Se 0.52598046296146 0.67065372360123 0.39432983116611 78.960 > 19 114 Se 0.85931379629479 0.67065372360123 0.39432983116611 78.960 > 19 115 Se 0.19264712962812 0.07934627639877 0.10567016883389 78.960 > 20 116 Se 0.52598046296146 0.07934627639877 0.10567016883389 78.960 > 20 117 Se 0.85931379629479 0.07934627639877 0.10567016883389 78.960 > 20 118 Se 0.19264712962812 0.57934627639877 0.10567016883389 78.960 > 20 119 Se 0.52598046296146 0.57934627639877 0.10567016883389 78.960 > 20 120 Se 0.85931379629479 0.57934627639877 0.10567016883389 78.960 > 20 121 Se 0.02598046296146 0.07934627639877 0.89432983116611 78.960 > 21 122 Se 0.35931379629479 0.07934627639877 0.89432983116611 78.960 > 21 123 Se 0.69264712962812 0.07934627639877 0.89432983116611 78.960 > 21 124 Se 0.02598046296146 0.57934627639877 0.89432983116611 78.960 > 21 125 Se 0.35931379629479 0.57934627639877 0.89432983116611 78.960 > 21 126 Se 0.69264712962812 0.57934627639877 0.89432983116611 78.960 > 21 127 Se 0.02598046296146 0.17065372360123 0.60567016883389 78.960 > 22 128 Se 0.35931379629479 0.17065372360123 0.60567016883389 78.960 > 22 129 Se 0.69264712962812 0.17065372360123 0.60567016883389 78.960 > 22 130 Se 0.02598046296146 0.67065372360123 0.60567016883389 78.960 > 22 131 Se 0.35931379629479 0.67065372360123 0.60567016883389 78.960 > 22 132 Se 0.69264712962812 0.67065372360123 0.60567016883389 78.960 > 22 133 Se 0.14068620370521 0.32934627639877 0.60567016883389 78.960 > 23 134 Se 0.47401953703854 0.32934627639877 0.60567016883389 78.960 > 23 135 Se 0.80735287037188 0.32934627639877 0.60567016883389 78.960 > 23 136 Se 0.14068620370521 0.82934627639877 0.60567016883389 78.960 > 23 137 Se 0.47401953703854 0.82934627639877 0.60567016883389 78.960 > 23 138 Se 0.80735287037188 0.82934627639877 0.60567016883389 78.960 > 23 139 Se 0.14068620370521 0.42065372360123 0.89432983116611 78.960 > 24 140 Se 0.47401953703854 0.42065372360123 0.89432983116611 78.960 > 24 141 Se 0.80735287037188 0.42065372360123 0.89432983116611 78.960 > 24 142 Se 0.14068620370521 0.92065372360123 0.89432983116611 78.960 > 24 143 Se 0.47401953703854 0.92065372360123 0.89432983116611 78.960 > 24 144 Se 0.80735287037188 0.92065372360123 0.89432983116611 78.960 > 24 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 12.5814014 0.0000000 0.0000000 0.0000000 12.5185483 0.0000000 0.0000000 0.0000000 10.2059367 -------------------------- Born effective charges -------------------------- 1 Ge 2.8484905 -0.1787325 0.0000000 -0.5942063 2.2874973 0.0000000 0.0000000 0.0000000 1.0925638 2 Ge 2.8484905 0.1787325 0.0000000 0.5942063 2.2874973 0.0000000 0.0000000 0.0000000 1.0925638 3 Ge 2.8484905 -0.1787325 0.0000000 -0.5942063 2.2874973 0.0000000 0.0000000 0.0000000 1.0925638 4 Ge 2.8484905 0.1787325 0.0000000 0.5942063 2.2874973 0.0000000 0.0000000 0.0000000 1.0925638 5 Ge 1.9871040 0.0000000 0.0000000 0.0000000 2.6101341 0.0886100 0.0000000 -0.0264171 1.0365177 6 Ge 1.9871040 0.0000000 0.0000000 0.0000000 2.6101341 -0.0886100 0.0000000 0.0264171 1.0365177 7 Ge 1.9871040 0.0000000 0.0000000 0.0000000 2.6101341 0.0886100 0.0000000 -0.0264171 1.0365177 8 Ge 1.9871040 0.0000000 0.0000000 0.0000000 2.6101341 -0.0886100 0.0000000 0.0264171 1.0365177 9 As -0.6561099 0.6948349 0.1169899 0.3890811 -0.5928434 -0.0673507 0.3443036 0.2371942 0.0324089 10 As -0.6561099 -0.6948349 -0.1169899 -0.3890811 -0.5928434 -0.0673507 -0.3443036 0.2371942 0.0324089 11 As -0.6561099 -0.6948349 0.1169899 -0.3890811 -0.5928434 0.0673507 0.3443036 -0.2371942 0.0324089 12 As -0.6561099 0.6948349 -0.1169899 0.3890811 -0.5928434 0.0673507 -0.3443036 -0.2371942 0.0324089 13 As -0.6561099 0.6948349 0.1169899 0.3890811 -0.5928434 -0.0673507 0.3443036 0.2371942 0.0324089 14 As -0.6561099 -0.6948349 -0.1169899 -0.3890811 -0.5928434 -0.0673507 -0.3443036 0.2371942 0.0324089 15 As -0.6561099 -0.6948349 0.1169899 -0.3890811 -0.5928434 0.0673507 0.3443036 -0.2371942 0.0324089 16 As -0.6561099 0.6948349 -0.1169899 0.3890811 -0.5928434 0.0673507 -0.3443036 -0.2371942 0.0324089 17 Se -1.7616873 0.3712256 0.0695758 0.3418536 -1.8559723 -0.3765277 0.0078981 -0.2772242 -1.0969496 18 Se -1.7616873 -0.3712256 -0.0695758 -0.3418536 -1.8559723 -0.3765277 -0.0078981 -0.2772242 -1.0969496 19 Se -1.7616873 -0.3712256 0.0695758 -0.3418536 -1.8559723 0.3765277 0.0078981 0.2772242 -1.0969496 20 Se -1.7616873 0.3712256 -0.0695758 0.3418536 -1.8559723 0.3765277 -0.0078981 0.2772242 -1.0969496 21 Se -1.7616873 0.3712256 0.0695758 0.3418536 -1.8559723 -0.3765277 0.0078981 -0.2772242 -1.0969496 22 Se -1.7616873 -0.3712256 -0.0695758 -0.3418536 -1.8559723 -0.3765277 -0.0078981 -0.2772242 -1.0969496 23 Se -1.7616873 -0.3712256 0.0695758 -0.3418536 -1.8559723 0.3765277 0.0078981 0.2772242 -1.0969496 24 Se -1.7616873 0.3712256 -0.0695758 0.3418536 -1.8559723 0.3765277 -0.0078981 0.2772242 -1.0969496 ---------------------------------------------------------------------------- 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: 432/432 Permutation basis: 16056/16056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2038 Number of blocks in projector: 2038 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: 436 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 428 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 424 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 250 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 250 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 250 Use standard eigh solver. Tree of FC basis block matrices: - (2038, 2010), data: False |-- (250, 246), data: True |-- (250, 246), data: True |-- (250, 246), data: True |-- (424, 420), data: True |-- (428, 422), data: True |-- (436, 430), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 100 / 400 - Time: 4.569 Solver_block: 200 / 400 - Time: 4.533 Solver_block: 300 / 400 - Time: 4.546 Solver_block: 400 / 400 - Time: 4.522 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 18.241 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 432/432 Permutation basis: 16056/16056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2038 Number of blocks in projector: 2038 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: 436 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 428 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 424 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 250 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 250 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 250 Use standard eigh solver. Tree of FC basis block matrices: - (2038, 2010), data: False |-- (250, 246), data: True |-- (250, 246), data: True |-- (250, 246), data: True |-- (424, 420), data: True |-- (428, 422), data: True |-- (436, 430), 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 07:58:44]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:58:44]------------------------- 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): [3 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnna (52) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.088982440000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.147300290000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.556970820000000 Atomic positions (fractional): 1 Ge 0.25000000000000 0.00000000000000 0.76444613558672 72.640 2 Ge 0.25000000000000 0.50000000000000 0.73555386441328 72.640 3 Ge 0.75000000000000 0.00000000000000 0.23555386441328 72.640 4 Ge 0.75000000000000 0.50000000000000 0.26444613558672 72.640 5 Ge 0.29556676635158 0.25000000000000 0.25000000000000 72.640 6 Ge 0.20443323364842 0.75000000000000 0.25000000000000 72.640 7 Ge 0.70443323364842 0.75000000000000 0.75000000000000 72.640 8 Ge 0.79556676635158 0.25000000000000 0.75000000000000 72.640 9 As 0.07843993854145 0.41397529852213 0.12556254411236 74.922 10 As 0.07843993854145 0.08602470147787 0.37443745588764 74.922 11 As 0.42156006145855 0.91397529852213 0.37443745588764 74.922 12 As 0.42156006145855 0.58602470147787 0.12556254411236 74.922 13 As 0.92156006145855 0.58602470147787 0.87443745588764 74.922 14 As 0.92156006145855 0.91397529852213 0.62556254411236 74.922 15 As 0.57843993854145 0.08602470147787 0.62556254411236 74.922 16 As 0.57843993854145 0.41397529852213 0.87443745588764 74.922 17 Se 0.92205861111563 0.84130744720245 0.10567016883389 78.960 18 Se 0.92205861111563 0.65869255279755 0.39432983116611 78.960 19 Se 0.57794138888437 0.34130744720245 0.39432983116611 78.960 20 Se 0.57794138888437 0.15869255279755 0.10567016883389 78.960 21 Se 0.07794138888437 0.15869255279755 0.89432983116611 78.960 22 Se 0.07794138888437 0.34130744720245 0.60567016883389 78.960 23 Se 0.42205861111563 0.65869255279755 0.60567016883389 78.960 24 Se 0.42205861111563 0.84130744720245 0.89432983116611 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.266947320000000 0.000000000000000 0.000000000000000 b 0.000000000000000 20.294600580000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.556970820000000 Atomic positions (fractional): 1 Ge 0.08333333333333 0.00000000000000 0.76444613558672 72.640 > 1 2 Ge 0.41666666666667 0.00000000000000 0.76444613558672 72.640 > 1 3 Ge 0.75000000000000 0.00000000000000 0.76444613558672 72.640 > 1 4 Ge 0.08333333333333 0.50000000000000 0.76444613558672 72.640 > 1 5 Ge 0.41666666666667 0.50000000000000 0.76444613558672 72.640 > 1 6 Ge 0.75000000000000 0.50000000000000 0.76444613558672 72.640 > 1 7 Ge 0.08333333333333 0.25000000000000 0.73555386441328 72.640 > 7 8 Ge 0.41666666666667 0.25000000000000 0.73555386441328 72.640 > 7 9 Ge 0.75000000000000 0.25000000000000 0.73555386441328 72.640 > 7 10 Ge 0.08333333333333 0.75000000000000 0.73555386441328 72.640 > 7 11 Ge 0.41666666666667 0.75000000000000 0.73555386441328 72.640 > 7 12 Ge 0.75000000000000 0.75000000000000 0.73555386441328 72.640 > 7 13 Ge 0.25000000000000 0.00000000000000 0.23555386441328 72.640 > 13 14 Ge 0.58333333333333 0.00000000000000 0.23555386441328 72.640 > 13 15 Ge 0.91666666666667 0.00000000000000 0.23555386441328 72.640 > 13 16 Ge 0.25000000000000 0.50000000000000 0.23555386441328 72.640 > 13 17 Ge 0.58333333333333 0.50000000000000 0.23555386441328 72.640 > 13 18 Ge 0.91666666666667 0.50000000000000 0.23555386441328 72.640 > 13 19 Ge 0.25000000000000 0.25000000000000 0.26444613558672 72.640 > 19 20 Ge 0.58333333333333 0.25000000000000 0.26444613558672 72.640 > 19 21 Ge 0.91666666666667 0.25000000000000 0.26444613558672 72.640 > 19 22 Ge 0.25000000000000 0.75000000000000 0.26444613558672 72.640 > 19 23 Ge 0.58333333333333 0.75000000000000 0.26444613558672 72.640 > 19 24 Ge 0.91666666666667 0.75000000000000 0.26444613558672 72.640 > 19 25 Ge 0.09852225545053 0.12500000000000 0.25000000000000 72.640 > 25 26 Ge 0.43185558878386 0.12500000000000 0.25000000000000 72.640 > 25 27 Ge 0.76518892211719 0.12500000000000 0.25000000000000 72.640 > 25 28 Ge 0.09852225545053 0.62500000000000 0.25000000000000 72.640 > 25 29 Ge 0.43185558878386 0.62500000000000 0.25000000000000 72.640 > 25 30 Ge 0.76518892211719 0.62500000000000 0.25000000000000 72.640 > 25 31 Ge 0.06814441121614 0.37500000000000 0.25000000000000 72.640 > 31 32 Ge 0.40147774454947 0.37500000000000 0.25000000000000 72.640 > 31 33 Ge 0.73481107788281 0.37500000000000 0.25000000000000 72.640 > 31 34 Ge 0.06814441121614 0.87500000000000 0.25000000000000 72.640 > 31 35 Ge 0.40147774454947 0.87500000000000 0.25000000000000 72.640 > 31 36 Ge 0.73481107788281 0.87500000000000 0.25000000000000 72.640 > 31 37 Ge 0.23481107788281 0.37500000000000 0.75000000000000 72.640 > 37 38 Ge 0.56814441121614 0.37500000000000 0.75000000000000 72.640 > 37 39 Ge 0.90147774454947 0.37500000000000 0.75000000000000 72.640 > 37 40 Ge 0.23481107788281 0.87500000000000 0.75000000000000 72.640 > 37 41 Ge 0.56814441121614 0.87500000000000 0.75000000000000 72.640 > 37 42 Ge 0.90147774454947 0.87500000000000 0.75000000000000 72.640 > 37 43 Ge 0.26518892211719 0.12500000000000 0.75000000000000 72.640 > 43 44 Ge 0.59852225545053 0.12500000000000 0.75000000000000 72.640 > 43 45 Ge 0.93185558878386 0.12500000000000 0.75000000000000 72.640 > 43 46 Ge 0.26518892211719 0.62500000000000 0.75000000000000 72.640 > 43 47 Ge 0.59852225545053 0.62500000000000 0.75000000000000 72.640 > 43 48 Ge 0.93185558878386 0.62500000000000 0.75000000000000 72.640 > 43 49 As 0.02614664618048 0.20698764926106 0.12556254411236 74.922 > 49 50 As 0.35947997951382 0.20698764926106 0.12556254411236 74.922 > 49 51 As 0.69281331284715 0.20698764926106 0.12556254411236 74.922 > 49 52 As 0.02614664618048 0.70698764926106 0.12556254411236 74.922 > 49 53 As 0.35947997951382 0.70698764926106 0.12556254411236 74.922 > 49 54 As 0.69281331284715 0.70698764926106 0.12556254411236 74.922 > 49 55 As 0.02614664618048 0.04301235073894 0.37443745588764 74.922 > 55 56 As 0.35947997951382 0.04301235073894 0.37443745588764 74.922 > 55 57 As 0.69281331284715 0.04301235073894 0.37443745588764 74.922 > 55 58 As 0.02614664618048 0.54301235073894 0.37443745588764 74.922 > 55 59 As 0.35947997951382 0.54301235073894 0.37443745588764 74.922 > 55 60 As 0.69281331284715 0.54301235073894 0.37443745588764 74.922 > 55 61 As 0.14052002048618 0.45698764926106 0.37443745588764 74.922 > 61 62 As 0.47385335381952 0.45698764926106 0.37443745588764 74.922 > 61 63 As 0.80718668715285 0.45698764926106 0.37443745588764 74.922 > 61 64 As 0.14052002048618 0.95698764926106 0.37443745588764 74.922 > 61 65 As 0.47385335381952 0.95698764926106 0.37443745588764 74.922 > 61 66 As 0.80718668715285 0.95698764926106 0.37443745588764 74.922 > 61 67 As 0.14052002048618 0.29301235073894 0.12556254411236 74.922 > 67 68 As 0.47385335381952 0.29301235073894 0.12556254411236 74.922 > 67 69 As 0.80718668715285 0.29301235073894 0.12556254411236 74.922 > 67 70 As 0.14052002048618 0.79301235073894 0.12556254411236 74.922 > 67 71 As 0.47385335381952 0.79301235073894 0.12556254411236 74.922 > 67 72 As 0.80718668715285 0.79301235073894 0.12556254411236 74.922 > 67 73 As 0.30718668715285 0.29301235073894 0.87443745588764 74.922 > 73 74 As 0.64052002048618 0.29301235073894 0.87443745588764 74.922 > 73 75 As 0.97385335381952 0.29301235073894 0.87443745588764 74.922 > 73 76 As 0.30718668715285 0.79301235073894 0.87443745588764 74.922 > 73 77 As 0.64052002048618 0.79301235073894 0.87443745588764 74.922 > 73 78 As 0.97385335381952 0.79301235073894 0.87443745588764 74.922 > 73 79 As 0.30718668715285 0.45698764926106 0.62556254411236 74.922 > 79 80 As 0.64052002048618 0.45698764926106 0.62556254411236 74.922 > 79 81 As 0.97385335381952 0.45698764926106 0.62556254411236 74.922 > 79 82 As 0.30718668715285 0.95698764926106 0.62556254411236 74.922 > 79 83 As 0.64052002048618 0.95698764926106 0.62556254411236 74.922 > 79 84 As 0.97385335381952 0.95698764926106 0.62556254411236 74.922 > 79 85 As 0.19281331284715 0.04301235073894 0.62556254411236 74.922 > 85 86 As 0.52614664618048 0.04301235073894 0.62556254411236 74.922 > 85 87 As 0.85947997951382 0.04301235073894 0.62556254411236 74.922 > 85 88 As 0.19281331284715 0.54301235073894 0.62556254411236 74.922 > 85 89 As 0.52614664618048 0.54301235073894 0.62556254411236 74.922 > 85 90 As 0.85947997951382 0.54301235073894 0.62556254411236 74.922 > 85 91 As 0.19281331284715 0.20698764926106 0.87443745588764 74.922 > 91 92 As 0.52614664618048 0.20698764926106 0.87443745588764 74.922 > 91 93 As 0.85947997951382 0.20698764926106 0.87443745588764 74.922 > 91 94 As 0.19281331284715 0.70698764926106 0.87443745588764 74.922 > 91 95 As 0.52614664618048 0.70698764926106 0.87443745588764 74.922 > 91 96 As 0.85947997951382 0.70698764926106 0.87443745588764 74.922 > 91 97 Se 0.30735287037188 0.42065372360123 0.10567016883389 78.960 > 97 98 Se 0.64068620370521 0.42065372360123 0.10567016883389 78.960 > 97 99 Se 0.97401953703854 0.42065372360123 0.10567016883389 78.960 > 97 100 Se 0.30735287037188 0.92065372360123 0.10567016883389 78.960 > 97 101 Se 0.64068620370521 0.92065372360123 0.10567016883389 78.960 > 97 102 Se 0.97401953703854 0.92065372360123 0.10567016883389 78.960 > 97 103 Se 0.30735287037188 0.32934627639877 0.39432983116611 78.960 > 103 104 Se 0.64068620370521 0.32934627639877 0.39432983116611 78.960 > 103 105 Se 0.97401953703854 0.32934627639877 0.39432983116611 78.960 > 103 106 Se 0.30735287037188 0.82934627639877 0.39432983116611 78.960 > 103 107 Se 0.64068620370521 0.82934627639877 0.39432983116611 78.960 > 103 108 Se 0.97401953703854 0.82934627639877 0.39432983116611 78.960 > 103 109 Se 0.19264712962812 0.17065372360123 0.39432983116611 78.960 > 109 110 Se 0.52598046296146 0.17065372360123 0.39432983116611 78.960 > 109 111 Se 0.85931379629479 0.17065372360123 0.39432983116611 78.960 > 109 112 Se 0.19264712962812 0.67065372360123 0.39432983116611 78.960 > 109 113 Se 0.52598046296146 0.67065372360123 0.39432983116611 78.960 > 109 114 Se 0.85931379629479 0.67065372360123 0.39432983116611 78.960 > 109 115 Se 0.19264712962812 0.07934627639877 0.10567016883389 78.960 > 115 116 Se 0.52598046296146 0.07934627639877 0.10567016883389 78.960 > 115 117 Se 0.85931379629479 0.07934627639877 0.10567016883389 78.960 > 115 118 Se 0.19264712962812 0.57934627639877 0.10567016883389 78.960 > 115 119 Se 0.52598046296146 0.57934627639877 0.10567016883389 78.960 > 115 120 Se 0.85931379629479 0.57934627639877 0.10567016883389 78.960 > 115 121 Se 0.02598046296146 0.07934627639877 0.89432983116611 78.960 > 121 122 Se 0.35931379629479 0.07934627639877 0.89432983116611 78.960 > 121 123 Se 0.69264712962812 0.07934627639877 0.89432983116611 78.960 > 121 124 Se 0.02598046296146 0.57934627639877 0.89432983116611 78.960 > 121 125 Se 0.35931379629479 0.57934627639877 0.89432983116611 78.960 > 121 126 Se 0.69264712962812 0.57934627639877 0.89432983116611 78.960 > 121 127 Se 0.02598046296146 0.17065372360123 0.60567016883389 78.960 > 127 128 Se 0.35931379629479 0.17065372360123 0.60567016883389 78.960 > 127 129 Se 0.69264712962812 0.17065372360123 0.60567016883389 78.960 > 127 130 Se 0.02598046296146 0.67065372360123 0.60567016883389 78.960 > 127 131 Se 0.35931379629479 0.67065372360123 0.60567016883389 78.960 > 127 132 Se 0.69264712962812 0.67065372360123 0.60567016883389 78.960 > 127 133 Se 0.14068620370521 0.32934627639877 0.60567016883389 78.960 > 133 134 Se 0.47401953703854 0.32934627639877 0.60567016883389 78.960 > 133 135 Se 0.80735287037188 0.32934627639877 0.60567016883389 78.960 > 133 136 Se 0.14068620370521 0.82934627639877 0.60567016883389 78.960 > 133 137 Se 0.47401953703854 0.82934627639877 0.60567016883389 78.960 > 133 138 Se 0.80735287037188 0.82934627639877 0.60567016883389 78.960 > 133 139 Se 0.14068620370521 0.42065372360123 0.89432983116611 78.960 > 139 140 Se 0.47401953703854 0.42065372360123 0.89432983116611 78.960 > 139 141 Se 0.80735287037188 0.42065372360123 0.89432983116611 78.960 > 139 142 Se 0.14068620370521 0.92065372360123 0.89432983116611 78.960 > 139 143 Se 0.47401953703854 0.92065372360123 0.89432983116611 78.960 > 139 144 Se 0.80735287037188 0.92065372360123 0.89432983116611 78.960 > 139 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 12.5814014 0.0000000 0.0000000 0.0000000 12.5185483 0.0000000 0.0000000 0.0000000 10.2059367 -------------------------- Born effective charges -------------------------- 1 Ge 2.8484905 -0.1787325 0.0000000 -0.5942063 2.2874973 0.0000000 0.0000000 0.0000000 1.0925638 2 Ge 2.8484905 0.1787325 0.0000000 0.5942063 2.2874973 0.0000000 0.0000000 0.0000000 1.0925638 3 Ge 2.8484905 -0.1787325 0.0000000 -0.5942063 2.2874973 0.0000000 0.0000000 0.0000000 1.0925638 4 Ge 2.8484905 0.1787325 0.0000000 0.5942063 2.2874973 0.0000000 0.0000000 0.0000000 1.0925638 5 Ge 1.9871040 0.0000000 0.0000000 0.0000000 2.6101341 0.0886100 0.0000000 -0.0264171 1.0365177 6 Ge 1.9871040 0.0000000 0.0000000 0.0000000 2.6101341 -0.0886100 0.0000000 0.0264171 1.0365177 7 Ge 1.9871040 0.0000000 0.0000000 0.0000000 2.6101341 0.0886100 0.0000000 -0.0264171 1.0365177 8 Ge 1.9871040 0.0000000 0.0000000 0.0000000 2.6101341 -0.0886100 0.0000000 0.0264171 1.0365177 9 As -0.6561099 0.6948349 0.1169899 0.3890811 -0.5928434 -0.0673507 0.3443036 0.2371942 0.0324089 10 As -0.6561099 -0.6948349 -0.1169899 -0.3890811 -0.5928434 -0.0673507 -0.3443036 0.2371942 0.0324089 11 As -0.6561099 -0.6948349 0.1169899 -0.3890811 -0.5928434 0.0673507 0.3443036 -0.2371942 0.0324089 12 As -0.6561099 0.6948349 -0.1169899 0.3890811 -0.5928434 0.0673507 -0.3443036 -0.2371942 0.0324089 13 As -0.6561099 0.6948349 0.1169899 0.3890811 -0.5928434 -0.0673507 0.3443036 0.2371942 0.0324089 14 As -0.6561099 -0.6948349 -0.1169899 -0.3890811 -0.5928434 -0.0673507 -0.3443036 0.2371942 0.0324089 15 As -0.6561099 -0.6948349 0.1169899 -0.3890811 -0.5928434 0.0673507 0.3443036 -0.2371942 0.0324089 16 As -0.6561099 0.6948349 -0.1169899 0.3890811 -0.5928434 0.0673507 -0.3443036 -0.2371942 0.0324089 17 Se -1.7616873 0.3712256 0.0695758 0.3418536 -1.8559723 -0.3765277 0.0078981 -0.2772242 -1.0969496 18 Se -1.7616873 -0.3712256 -0.0695758 -0.3418536 -1.8559723 -0.3765277 -0.0078981 -0.2772242 -1.0969496 19 Se -1.7616873 -0.3712256 0.0695758 -0.3418536 -1.8559723 0.3765277 0.0078981 0.2772242 -1.0969496 20 Se -1.7616873 0.3712256 -0.0695758 0.3418536 -1.8559723 0.3765277 -0.0078981 0.2772242 -1.0969496 21 Se -1.7616873 0.3712256 0.0695758 0.3418536 -1.8559723 -0.3765277 0.0078981 -0.2772242 -1.0969496 22 Se -1.7616873 -0.3712256 -0.0695758 -0.3418536 -1.8559723 -0.3765277 -0.0078981 -0.2772242 -1.0969496 23 Se -1.7616873 -0.3712256 0.0695758 -0.3418536 -1.8559723 0.3765277 0.0078981 0.2772242 -1.0969496 24 Se -1.7616873 0.3712256 -0.0695758 0.3418536 -1.8559723 0.3765277 -0.0078981 0.2772242 -1.0969496 ---------------------------------------------------------------------------- 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[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 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[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xz) -0.00000000 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:59:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:59:12]------------------------- 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): [3 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnna (52) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.088982440000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.147300290000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.556970820000000 Atomic positions (fractional): 1 Ge 0.25000000000000 0.00000000000000 0.76444613558672 72.640 2 Ge 0.25000000000000 0.50000000000000 0.73555386441328 72.640 3 Ge 0.75000000000000 0.00000000000000 0.23555386441328 72.640 4 Ge 0.75000000000000 0.50000000000000 0.26444613558672 72.640 5 Ge 0.29556676635158 0.25000000000000 0.25000000000000 72.640 6 Ge 0.20443323364842 0.75000000000000 0.25000000000000 72.640 7 Ge 0.70443323364842 0.75000000000000 0.75000000000000 72.640 8 Ge 0.79556676635158 0.25000000000000 0.75000000000000 72.640 9 As 0.07843993854145 0.41397529852213 0.12556254411236 74.922 10 As 0.07843993854145 0.08602470147787 0.37443745588764 74.922 11 As 0.42156006145855 0.91397529852213 0.37443745588764 74.922 12 As 0.42156006145855 0.58602470147787 0.12556254411236 74.922 13 As 0.92156006145855 0.58602470147787 0.87443745588764 74.922 14 As 0.92156006145855 0.91397529852213 0.62556254411236 74.922 15 As 0.57843993854145 0.08602470147787 0.62556254411236 74.922 16 As 0.57843993854145 0.41397529852213 0.87443745588764 74.922 17 Se 0.92205861111563 0.84130744720245 0.10567016883389 78.960 18 Se 0.92205861111563 0.65869255279755 0.39432983116611 78.960 19 Se 0.57794138888437 0.34130744720245 0.39432983116611 78.960 20 Se 0.57794138888437 0.15869255279755 0.10567016883389 78.960 21 Se 0.07794138888437 0.15869255279755 0.89432983116611 78.960 22 Se 0.07794138888437 0.34130744720245 0.60567016883389 78.960 23 Se 0.42205861111563 0.65869255279755 0.60567016883389 78.960 24 Se 0.42205861111563 0.84130744720245 0.89432983116611 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.266947320000000 0.000000000000000 0.000000000000000 b 0.000000000000000 20.294600580000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.556970820000000 Atomic positions (fractional): 1 Ge 0.08333333333333 0.00000000000000 0.76444613558672 72.640 > 1 2 Ge 0.41666666666667 0.00000000000000 0.76444613558672 72.640 > 1 3 Ge 0.75000000000000 0.00000000000000 0.76444613558672 72.640 > 1 4 Ge 0.08333333333333 0.50000000000000 0.76444613558672 72.640 > 1 5 Ge 0.41666666666667 0.50000000000000 0.76444613558672 72.640 > 1 6 Ge 0.75000000000000 0.50000000000000 0.76444613558672 72.640 > 1 7 Ge 0.08333333333333 0.25000000000000 0.73555386441328 72.640 > 7 8 Ge 0.41666666666667 0.25000000000000 0.73555386441328 72.640 > 7 9 Ge 0.75000000000000 0.25000000000000 0.73555386441328 72.640 > 7 10 Ge 0.08333333333333 0.75000000000000 0.73555386441328 72.640 > 7 11 Ge 0.41666666666667 0.75000000000000 0.73555386441328 72.640 > 7 12 Ge 0.75000000000000 0.75000000000000 0.73555386441328 72.640 > 7 13 Ge 0.25000000000000 0.00000000000000 0.23555386441328 72.640 > 13 14 Ge 0.58333333333333 0.00000000000000 0.23555386441328 72.640 > 13 15 Ge 0.91666666666667 0.00000000000000 0.23555386441328 72.640 > 13 16 Ge 0.25000000000000 0.50000000000000 0.23555386441328 72.640 > 13 17 Ge 0.58333333333333 0.50000000000000 0.23555386441328 72.640 > 13 18 Ge 0.91666666666667 0.50000000000000 0.23555386441328 72.640 > 13 19 Ge 0.25000000000000 0.25000000000000 0.26444613558672 72.640 > 19 20 Ge 0.58333333333333 0.25000000000000 0.26444613558672 72.640 > 19 21 Ge 0.91666666666667 0.25000000000000 0.26444613558672 72.640 > 19 22 Ge 0.25000000000000 0.75000000000000 0.26444613558672 72.640 > 19 23 Ge 0.58333333333333 0.75000000000000 0.26444613558672 72.640 > 19 24 Ge 0.91666666666667 0.75000000000000 0.26444613558672 72.640 > 19 25 Ge 0.09852225545053 0.12500000000000 0.25000000000000 72.640 > 25 26 Ge 0.43185558878386 0.12500000000000 0.25000000000000 72.640 > 25 27 Ge 0.76518892211719 0.12500000000000 0.25000000000000 72.640 > 25 28 Ge 0.09852225545053 0.62500000000000 0.25000000000000 72.640 > 25 29 Ge 0.43185558878386 0.62500000000000 0.25000000000000 72.640 > 25 30 Ge 0.76518892211719 0.62500000000000 0.25000000000000 72.640 > 25 31 Ge 0.06814441121614 0.37500000000000 0.25000000000000 72.640 > 31 32 Ge 0.40147774454947 0.37500000000000 0.25000000000000 72.640 > 31 33 Ge 0.73481107788281 0.37500000000000 0.25000000000000 72.640 > 31 34 Ge 0.06814441121614 0.87500000000000 0.25000000000000 72.640 > 31 35 Ge 0.40147774454947 0.87500000000000 0.25000000000000 72.640 > 31 36 Ge 0.73481107788281 0.87500000000000 0.25000000000000 72.640 > 31 37 Ge 0.23481107788281 0.37500000000000 0.75000000000000 72.640 > 37 38 Ge 0.56814441121614 0.37500000000000 0.75000000000000 72.640 > 37 39 Ge 0.90147774454947 0.37500000000000 0.75000000000000 72.640 > 37 40 Ge 0.23481107788281 0.87500000000000 0.75000000000000 72.640 > 37 41 Ge 0.56814441121614 0.87500000000000 0.75000000000000 72.640 > 37 42 Ge 0.90147774454947 0.87500000000000 0.75000000000000 72.640 > 37 43 Ge 0.26518892211719 0.12500000000000 0.75000000000000 72.640 > 43 44 Ge 0.59852225545053 0.12500000000000 0.75000000000000 72.640 > 43 45 Ge 0.93185558878386 0.12500000000000 0.75000000000000 72.640 > 43 46 Ge 0.26518892211719 0.62500000000000 0.75000000000000 72.640 > 43 47 Ge 0.59852225545053 0.62500000000000 0.75000000000000 72.640 > 43 48 Ge 0.93185558878386 0.62500000000000 0.75000000000000 72.640 > 43 49 As 0.02614664618048 0.20698764926106 0.12556254411236 74.922 > 49 50 As 0.35947997951382 0.20698764926106 0.12556254411236 74.922 > 49 51 As 0.69281331284715 0.20698764926106 0.12556254411236 74.922 > 49 52 As 0.02614664618048 0.70698764926106 0.12556254411236 74.922 > 49 53 As 0.35947997951382 0.70698764926106 0.12556254411236 74.922 > 49 54 As 0.69281331284715 0.70698764926106 0.12556254411236 74.922 > 49 55 As 0.02614664618048 0.04301235073894 0.37443745588764 74.922 > 55 56 As 0.35947997951382 0.04301235073894 0.37443745588764 74.922 > 55 57 As 0.69281331284715 0.04301235073894 0.37443745588764 74.922 > 55 58 As 0.02614664618048 0.54301235073894 0.37443745588764 74.922 > 55 59 As 0.35947997951382 0.54301235073894 0.37443745588764 74.922 > 55 60 As 0.69281331284715 0.54301235073894 0.37443745588764 74.922 > 55 61 As 0.14052002048618 0.45698764926106 0.37443745588764 74.922 > 61 62 As 0.47385335381952 0.45698764926106 0.37443745588764 74.922 > 61 63 As 0.80718668715285 0.45698764926106 0.37443745588764 74.922 > 61 64 As 0.14052002048618 0.95698764926106 0.37443745588764 74.922 > 61 65 As 0.47385335381952 0.95698764926106 0.37443745588764 74.922 > 61 66 As 0.80718668715285 0.95698764926106 0.37443745588764 74.922 > 61 67 As 0.14052002048618 0.29301235073894 0.12556254411236 74.922 > 67 68 As 0.47385335381952 0.29301235073894 0.12556254411236 74.922 > 67 69 As 0.80718668715285 0.29301235073894 0.12556254411236 74.922 > 67 70 As 0.14052002048618 0.79301235073894 0.12556254411236 74.922 > 67 71 As 0.47385335381952 0.79301235073894 0.12556254411236 74.922 > 67 72 As 0.80718668715285 0.79301235073894 0.12556254411236 74.922 > 67 73 As 0.30718668715285 0.29301235073894 0.87443745588764 74.922 > 73 74 As 0.64052002048618 0.29301235073894 0.87443745588764 74.922 > 73 75 As 0.97385335381952 0.29301235073894 0.87443745588764 74.922 > 73 76 As 0.30718668715285 0.79301235073894 0.87443745588764 74.922 > 73 77 As 0.64052002048618 0.79301235073894 0.87443745588764 74.922 > 73 78 As 0.97385335381952 0.79301235073894 0.87443745588764 74.922 > 73 79 As 0.30718668715285 0.45698764926106 0.62556254411236 74.922 > 79 80 As 0.64052002048618 0.45698764926106 0.62556254411236 74.922 > 79 81 As 0.97385335381952 0.45698764926106 0.62556254411236 74.922 > 79 82 As 0.30718668715285 0.95698764926106 0.62556254411236 74.922 > 79 83 As 0.64052002048618 0.95698764926106 0.62556254411236 74.922 > 79 84 As 0.97385335381952 0.95698764926106 0.62556254411236 74.922 > 79 85 As 0.19281331284715 0.04301235073894 0.62556254411236 74.922 > 85 86 As 0.52614664618048 0.04301235073894 0.62556254411236 74.922 > 85 87 As 0.85947997951382 0.04301235073894 0.62556254411236 74.922 > 85 88 As 0.19281331284715 0.54301235073894 0.62556254411236 74.922 > 85 89 As 0.52614664618048 0.54301235073894 0.62556254411236 74.922 > 85 90 As 0.85947997951382 0.54301235073894 0.62556254411236 74.922 > 85 91 As 0.19281331284715 0.20698764926106 0.87443745588764 74.922 > 91 92 As 0.52614664618048 0.20698764926106 0.87443745588764 74.922 > 91 93 As 0.85947997951382 0.20698764926106 0.87443745588764 74.922 > 91 94 As 0.19281331284715 0.70698764926106 0.87443745588764 74.922 > 91 95 As 0.52614664618048 0.70698764926106 0.87443745588764 74.922 > 91 96 As 0.85947997951382 0.70698764926106 0.87443745588764 74.922 > 91 97 Se 0.30735287037188 0.42065372360123 0.10567016883389 78.960 > 97 98 Se 0.64068620370521 0.42065372360123 0.10567016883389 78.960 > 97 99 Se 0.97401953703854 0.42065372360123 0.10567016883389 78.960 > 97 100 Se 0.30735287037188 0.92065372360123 0.10567016883389 78.960 > 97 101 Se 0.64068620370521 0.92065372360123 0.10567016883389 78.960 > 97 102 Se 0.97401953703854 0.92065372360123 0.10567016883389 78.960 > 97 103 Se 0.30735287037188 0.32934627639877 0.39432983116611 78.960 > 103 104 Se 0.64068620370521 0.32934627639877 0.39432983116611 78.960 > 103 105 Se 0.97401953703854 0.32934627639877 0.39432983116611 78.960 > 103 106 Se 0.30735287037188 0.82934627639877 0.39432983116611 78.960 > 103 107 Se 0.64068620370521 0.82934627639877 0.39432983116611 78.960 > 103 108 Se 0.97401953703854 0.82934627639877 0.39432983116611 78.960 > 103 109 Se 0.19264712962812 0.17065372360123 0.39432983116611 78.960 > 109 110 Se 0.52598046296146 0.17065372360123 0.39432983116611 78.960 > 109 111 Se 0.85931379629479 0.17065372360123 0.39432983116611 78.960 > 109 112 Se 0.19264712962812 0.67065372360123 0.39432983116611 78.960 > 109 113 Se 0.52598046296146 0.67065372360123 0.39432983116611 78.960 > 109 114 Se 0.85931379629479 0.67065372360123 0.39432983116611 78.960 > 109 115 Se 0.19264712962812 0.07934627639877 0.10567016883389 78.960 > 115 116 Se 0.52598046296146 0.07934627639877 0.10567016883389 78.960 > 115 117 Se 0.85931379629479 0.07934627639877 0.10567016883389 78.960 > 115 118 Se 0.19264712962812 0.57934627639877 0.10567016883389 78.960 > 115 119 Se 0.52598046296146 0.57934627639877 0.10567016883389 78.960 > 115 120 Se 0.85931379629479 0.57934627639877 0.10567016883389 78.960 > 115 121 Se 0.02598046296146 0.07934627639877 0.89432983116611 78.960 > 121 122 Se 0.35931379629479 0.07934627639877 0.89432983116611 78.960 > 121 123 Se 0.69264712962812 0.07934627639877 0.89432983116611 78.960 > 121 124 Se 0.02598046296146 0.57934627639877 0.89432983116611 78.960 > 121 125 Se 0.35931379629479 0.57934627639877 0.89432983116611 78.960 > 121 126 Se 0.69264712962812 0.57934627639877 0.89432983116611 78.960 > 121 127 Se 0.02598046296146 0.17065372360123 0.60567016883389 78.960 > 127 128 Se 0.35931379629479 0.17065372360123 0.60567016883389 78.960 > 127 129 Se 0.69264712962812 0.17065372360123 0.60567016883389 78.960 > 127 130 Se 0.02598046296146 0.67065372360123 0.60567016883389 78.960 > 127 131 Se 0.35931379629479 0.67065372360123 0.60567016883389 78.960 > 127 132 Se 0.69264712962812 0.67065372360123 0.60567016883389 78.960 > 127 133 Se 0.14068620370521 0.32934627639877 0.60567016883389 78.960 > 133 134 Se 0.47401953703854 0.32934627639877 0.60567016883389 78.960 > 133 135 Se 0.80735287037188 0.32934627639877 0.60567016883389 78.960 > 133 136 Se 0.14068620370521 0.82934627639877 0.60567016883389 78.960 > 133 137 Se 0.47401953703854 0.82934627639877 0.60567016883389 78.960 > 133 138 Se 0.80735287037188 0.82934627639877 0.60567016883389 78.960 > 133 139 Se 0.14068620370521 0.42065372360123 0.89432983116611 78.960 > 139 140 Se 0.47401953703854 0.42065372360123 0.89432983116611 78.960 > 139 141 Se 0.80735287037188 0.42065372360123 0.89432983116611 78.960 > 139 142 Se 0.14068620370521 0.92065372360123 0.89432983116611 78.960 > 139 143 Se 0.47401953703854 0.92065372360123 0.89432983116611 78.960 > 139 144 Se 0.80735287037188 0.92065372360123 0.89432983116611 78.960 > 139 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 12.5814014 0.0000000 0.0000000 0.0000000 12.5185483 0.0000000 0.0000000 0.0000000 10.2059367 -------------------------- Born effective charges -------------------------- 1 Ge 2.8484905 -0.1787325 0.0000000 -0.5942063 2.2874973 0.0000000 0.0000000 0.0000000 1.0925638 2 Ge 2.8484905 0.1787325 0.0000000 0.5942063 2.2874973 0.0000000 0.0000000 0.0000000 1.0925638 3 Ge 2.8484905 -0.1787325 0.0000000 -0.5942063 2.2874973 0.0000000 0.0000000 0.0000000 1.0925638 4 Ge 2.8484905 0.1787325 0.0000000 0.5942063 2.2874973 0.0000000 0.0000000 0.0000000 1.0925638 5 Ge 1.9871040 0.0000000 0.0000000 0.0000000 2.6101341 0.0886100 0.0000000 -0.0264171 1.0365177 6 Ge 1.9871040 0.0000000 0.0000000 0.0000000 2.6101341 -0.0886100 0.0000000 0.0264171 1.0365177 7 Ge 1.9871040 0.0000000 0.0000000 0.0000000 2.6101341 0.0886100 0.0000000 -0.0264171 1.0365177 8 Ge 1.9871040 0.0000000 0.0000000 0.0000000 2.6101341 -0.0886100 0.0000000 0.0264171 1.0365177 9 As -0.6561099 0.6948349 0.1169899 0.3890811 -0.5928434 -0.0673507 0.3443036 0.2371942 0.0324089 10 As -0.6561099 -0.6948349 -0.1169899 -0.3890811 -0.5928434 -0.0673507 -0.3443036 0.2371942 0.0324089 11 As -0.6561099 -0.6948349 0.1169899 -0.3890811 -0.5928434 0.0673507 0.3443036 -0.2371942 0.0324089 12 As -0.6561099 0.6948349 -0.1169899 0.3890811 -0.5928434 0.0673507 -0.3443036 -0.2371942 0.0324089 13 As -0.6561099 0.6948349 0.1169899 0.3890811 -0.5928434 -0.0673507 0.3443036 0.2371942 0.0324089 14 As -0.6561099 -0.6948349 -0.1169899 -0.3890811 -0.5928434 -0.0673507 -0.3443036 0.2371942 0.0324089 15 As -0.6561099 -0.6948349 0.1169899 -0.3890811 -0.5928434 0.0673507 0.3443036 -0.2371942 0.0324089 16 As -0.6561099 0.6948349 -0.1169899 0.3890811 -0.5928434 0.0673507 -0.3443036 -0.2371942 0.0324089 17 Se -1.7616873 0.3712256 0.0695758 0.3418536 -1.8559723 -0.3765277 0.0078981 -0.2772242 -1.0969496 18 Se -1.7616873 -0.3712256 -0.0695758 -0.3418536 -1.8559723 -0.3765277 -0.0078981 -0.2772242 -1.0969496 19 Se -1.7616873 -0.3712256 0.0695758 -0.3418536 -1.8559723 0.3765277 0.0078981 0.2772242 -1.0969496 20 Se -1.7616873 0.3712256 -0.0695758 0.3418536 -1.8559723 0.3765277 -0.0078981 0.2772242 -1.0969496 21 Se -1.7616873 0.3712256 0.0695758 0.3418536 -1.8559723 -0.3765277 0.0078981 -0.2772242 -1.0969496 22 Se -1.7616873 -0.3712256 -0.0695758 -0.3418536 -1.8559723 -0.3765277 -0.0078981 -0.2772242 -1.0969496 23 Se -1.7616873 -0.3712256 0.0695758 -0.3418536 -1.8559723 0.3765277 0.0078981 0.2772242 -1.0969496 24 Se -1.7616873 0.3712256 -0.0695758 0.3418536 -1.8559723 0.3765277 -0.0078981 0.2772242 -1.0969496 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) Max drift of fc2: 0.00000000 (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 ... [ 10 5 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.49, Number of G-points: 305, Lambda: 0.18 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/54) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.757 ( 0.000 0.000 0.000) 0.000 0.949 ( 0.000 0.000 0.000) 0.000 0.993 ( 0.000 0.000 0.000) 0.000 1.059 ( 0.000 0.000 0.000) 0.000 1.204 ( 0.000 0.000 0.000) 0.000 1.459 ( 0.000 0.000 0.000) 0.000 1.491 ( 0.000 0.000 0.000) 0.000 1.600 ( 0.000 0.000 0.000) 0.000 1.674 ( 0.000 0.000 0.000) 0.000 1.764 ( 0.000 0.000 0.000) 0.000 2.064 ( 0.000 0.000 0.000) 0.000 2.141 ( 0.000 0.000 0.000) 0.000 2.164 ( 0.000 0.000 0.000) 0.000 2.301 ( 0.000 0.000 0.000) 0.000 2.372 ( 0.000 0.000 0.000) 0.000 2.394 ( 0.000 0.000 0.000) 0.000 2.405 ( 0.000 0.000 0.000) 0.000 2.463 ( 0.000 0.000 0.000) 0.000 2.465 ( 0.000 0.000 0.000) 0.000 2.786 ( 0.000 0.000 0.000) 0.000 2.786 ( 0.000 0.000 0.000) 0.000 3.155 ( 0.000 0.000 0.000) 0.000 3.187 ( 0.000 0.000 0.000) 0.000 3.235 ( 0.000 0.000 0.000) 0.000 3.268 ( 0.000 0.000 0.000) 0.000 3.543 ( 0.000 0.000 0.000) 0.000 3.544 ( 0.000 0.000 0.000) 0.000 3.550 ( 0.000 0.000 0.000) 0.000 3.824 ( 0.000 0.000 0.000) 0.000 4.025 ( 0.000 0.000 0.000) 0.000 4.123 ( 0.000 0.000 0.000) 0.000 4.144 ( 0.000 0.000 0.000) 0.000 4.239 ( 0.000 0.000 0.000) 0.000 5.254 ( 0.000 0.000 0.000) 0.000 5.309 ( 0.000 0.000 0.000) 0.000 5.347 ( 0.000 0.000 0.000) 0.000 5.353 ( 0.000 0.000 0.000) 0.000 5.489 ( 0.000 0.000 0.000) 0.000 5.508 ( 0.000 0.000 0.000) 0.000 5.998 ( 0.000 0.000 0.000) 0.000 6.014 ( 0.000 0.000 0.000) 0.000 6.576 ( 0.000 0.000 0.000) 0.000 6.608 ( 0.000 0.000 0.000) 0.000 6.639 ( 0.000 0.000 0.000) 0.000 6.659 ( 0.000 0.000 0.000) 0.000 6.864 ( 0.000 0.000 0.000) 0.000 6.869 ( 0.000 0.000 0.000) 0.000 6.928 ( 0.000 0.000 0.000) 0.000 6.992 ( 0.000 0.000 0.000) 0.000 7.119 ( 0.000 0.000 0.000) 0.000 7.205 ( 0.000 0.000 0.000) 0.000 7.291 ( 0.000 0.000 0.000) 0.000 7.392 ( 0.000 0.000 0.000) 0.000 7.443 ( 0.000 0.000 0.000) 0.000 7.463 ( 0.000 0.000 0.000) 0.000 7.736 ( 0.000 0.000 0.000) 0.000 7.763 ( 0.000 0.000 0.000) 0.000 7.789 ( 0.000 0.000 0.000) 0.000 7.812 ( 0.000 0.000 0.000) 0.000 8.133 ( 0.000 0.000 0.000) 0.000 8.144 ( 0.000 0.000 0.000) 0.000 8.193 ( 0.000 0.000 0.000) 0.000 8.204 ( 0.000 0.000 0.000) 0.000 8.244 ( 0.000 0.000 0.000) 0.000 8.258 ( 0.000 0.000 0.000) 0.000 8.435 ( 0.000 0.000 0.000) 0.000 8.455 ( 0.000 0.000 0.000) 0.000 9.322 ( 0.000 0.000 0.000) 0.000 9.348 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/54) ======================= q-point: ( 0.10 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.202 ( 15.550 0.000 0.000) 15.550 0.547 ( 26.110 0.000 0.000) 26.110 0.690 ( 33.413 0.000 0.000) 33.413 0.928 ( 13.115 0.000 0.000) 13.115 0.942 ( -0.724 0.000 0.000) 0.724 1.133 ( -6.293 0.000 0.000) 6.293 1.138 ( 7.880 0.000 0.000) 7.880 1.161 ( 14.901 0.000 0.000) 14.901 1.462 ( 0.640 0.000 0.000) 0.640 1.523 ( 3.170 0.000 0.000) 3.170 1.591 ( 0.069 0.000 0.000) 0.069 1.711 ( -4.887 0.000 0.000) 4.887 1.737 ( 4.907 0.000 0.000) 4.907 2.062 ( -7.261 0.000 0.000) 7.261 2.072 ( 0.046 0.000 0.000) 0.046 2.241 ( -6.888 0.000 0.000) 6.888 2.247 ( -8.998 0.000 0.000) 8.998 2.284 ( 2.297 0.000 0.000) 2.297 2.304 ( -0.835 0.000 0.000) 0.835 2.369 ( -7.335 0.000 0.000) 7.335 2.542 ( 8.606 0.000 0.000) 8.606 2.592 ( 6.622 0.000 0.000) 6.622 2.765 ( -6.178 0.000 0.000) 6.178 2.776 ( -4.217 0.000 0.000) 4.217 3.017 ( -4.241 0.000 0.000) 4.241 3.048 ( -5.057 0.000 0.000) 5.057 3.378 ( 7.564 0.000 0.000) 7.564 3.435 ( -6.747 0.000 0.000) 6.747 3.461 ( 8.014 0.000 0.000) 8.014 3.494 ( -5.827 0.000 0.000) 5.827 3.613 ( 2.745 0.000 0.000) 2.745 3.815 ( -0.520 0.000 0.000) 0.520 4.016 ( -0.984 0.000 0.000) 0.984 4.125 ( 0.244 0.000 0.000) 0.244 4.131 ( -1.295 0.000 0.000) 1.295 4.207 ( -3.111 0.000 0.000) 3.111 5.300 ( 4.364 0.000 0.000) 4.364 5.334 ( 2.134 0.000 0.000) 2.134 5.393 ( 4.423 0.000 0.000) 4.423 5.404 ( 4.837 0.000 0.000) 4.837 5.467 ( -3.897 0.000 0.000) 3.897 5.478 ( -0.894 0.000 0.000) 0.894 5.959 ( -3.881 0.000 0.000) 3.881 5.968 ( -4.624 0.000 0.000) 4.624 6.553 ( -2.104 0.000 0.000) 2.104 6.573 ( -2.999 0.000 0.000) 2.999 6.631 ( -0.567 0.000 0.000) 0.567 6.647 ( -1.010 0.000 0.000) 1.010 6.896 ( 3.040 0.000 0.000) 3.040 6.913 ( 3.921 0.000 0.000) 3.921 7.028 ( 3.305 0.000 0.000) 3.305 7.062 ( 2.025 0.000 0.000) 2.025 7.127 ( 0.835 0.000 0.000) 0.835 7.210 ( 0.556 0.000 0.000) 0.556 7.418 ( 2.400 0.000 0.000) 2.400 7.420 ( -2.010 0.000 0.000) 2.010 7.434 ( -2.563 0.000 0.000) 2.563 7.543 ( 0.016 0.000 0.000) 0.016 7.734 ( -0.203 0.000 0.000) 0.203 7.753 ( -1.079 0.000 0.000) 1.079 7.825 ( 3.232 0.000 0.000) 3.232 7.848 ( 3.222 0.000 0.000) 3.222 8.133 ( -0.131 0.000 0.000) 0.131 8.142 ( -0.290 0.000 0.000) 0.290 8.192 ( 0.431 0.000 0.000) 0.431 8.216 ( 0.571 0.000 0.000) 0.571 8.300 ( 3.690 0.000 0.000) 3.690 8.300 ( 4.337 0.000 0.000) 4.337 8.452 ( 1.589 0.000 0.000) 1.589 8.463 ( 0.775 0.000 0.000) 0.775 9.240 ( -8.113 0.000 0.000) 8.113 9.262 ( -8.414 0.000 0.000) 8.414 ======================= Grid point 2 (3/54) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.539 ( 17.591 0.000 0.000) 17.591 0.914 ( -1.686 0.000 0.000) 1.686 0.966 ( 5.972 0.000 0.000) 5.972 1.035 ( 6.761 0.000 0.000) 6.761 1.137 ( 7.309 0.000 0.000) 7.309 1.262 ( 22.494 0.000 0.000) 22.494 1.343 ( 9.974 0.000 0.000) 9.974 1.475 ( 14.670 0.000 0.000) 14.670 1.509 ( 5.382 0.000 0.000) 5.382 1.601 ( -4.938 0.000 0.000) 4.938 1.611 ( 5.627 0.000 0.000) 5.627 1.616 ( 2.599 0.000 0.000) 2.599 1.828 ( 3.413 0.000 0.000) 3.413 1.892 ( -9.103 0.000 0.000) 9.103 2.006 ( -6.491 0.000 0.000) 6.491 2.127 ( -3.611 0.000 0.000) 3.611 2.132 ( -12.875 0.000 0.000) 12.875 2.153 ( 0.200 0.000 0.000) 0.200 2.266 ( -8.067 0.000 0.000) 8.067 2.312 ( -3.933 0.000 0.000) 3.933 2.626 ( -0.407 0.000 0.000) 0.407 2.644 ( -3.757 0.000 0.000) 3.757 2.705 ( 4.936 0.000 0.000) 4.936 2.714 ( 8.434 0.000 0.000) 8.434 3.038 ( 3.937 0.000 0.000) 3.937 3.068 ( 4.062 0.000 0.000) 4.062 3.279 ( -9.003 0.000 0.000) 9.003 3.327 ( -10.658 0.000 0.000) 10.658 3.502 ( 5.034 0.000 0.000) 5.034 3.570 ( 3.398 0.000 0.000) 3.398 3.657 ( 1.916 0.000 0.000) 1.916 3.818 ( 1.060 0.000 0.000) 1.060 3.983 ( -2.490 0.000 0.000) 2.490 4.094 ( -2.511 0.000 0.000) 2.511 4.126 ( -4.899 0.000 0.000) 4.899 4.130 ( 0.216 0.000 0.000) 0.216 5.350 ( -4.404 0.000 0.000) 4.404 5.355 ( -1.203 0.000 0.000) 1.203 5.428 ( 5.032 0.000 0.000) 5.032 5.486 ( 2.726 0.000 0.000) 2.726 5.504 ( 6.451 0.000 0.000) 6.451 5.523 ( 6.725 0.000 0.000) 6.725 5.837 ( -8.484 0.000 0.000) 8.484 5.848 ( -7.275 0.000 0.000) 7.275 6.507 ( -2.335 0.000 0.000) 2.335 6.508 ( -3.368 0.000 0.000) 3.368 6.625 ( -0.004 0.000 0.000) 0.004 6.628 ( -0.779 0.000 0.000) 0.779 6.974 ( 4.642 0.000 0.000) 4.642 7.004 ( 5.072 0.000 0.000) 5.072 7.105 ( 4.180 0.000 0.000) 4.180 7.114 ( 3.140 0.000 0.000) 3.140 7.153 ( 1.740 0.000 0.000) 1.740 7.225 ( 0.899 0.000 0.000) 0.899 7.379 ( -1.873 0.000 0.000) 1.873 7.381 ( -2.411 0.000 0.000) 2.411 7.474 ( 3.036 0.000 0.000) 3.036 7.545 ( 0.268 0.000 0.000) 0.268 7.720 ( -2.244 0.000 0.000) 2.244 7.723 ( -1.047 0.000 0.000) 1.047 7.898 ( 3.823 0.000 0.000) 3.823 7.919 ( 3.537 0.000 0.000) 3.537 8.125 ( -0.682 0.000 0.000) 0.682 8.130 ( -0.993 0.000 0.000) 0.993 8.218 ( 2.167 0.000 0.000) 2.167 8.245 ( 2.183 0.000 0.000) 2.183 8.388 ( 5.064 0.000 0.000) 5.064 8.401 ( 5.603 0.000 0.000) 5.603 8.480 ( 0.684 0.000 0.000) 0.684 8.489 ( 1.741 0.000 0.000) 1.741 9.024 ( -13.073 0.000 0.000) 13.073 9.040 ( -13.328 0.000 0.000) 13.328 ======================= Grid point 3 (4/54) ======================= q-point: ( 0.30 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.831 ( -3.956 0.000 0.000) 3.956 0.860 ( 14.358 0.000 0.000) 14.358 0.983 ( 2.394 0.000 0.000) 2.394 1.223 ( 1.417 0.000 0.000) 1.417 1.260 ( 7.516 0.000 0.000) 7.516 1.347 ( -7.359 0.000 0.000) 7.359 1.506 ( 6.365 0.000 0.000) 6.365 1.601 ( -5.708 0.000 0.000) 5.708 1.622 ( 4.760 0.000 0.000) 4.760 1.658 ( 0.666 0.000 0.000) 0.666 1.685 ( 3.732 0.000 0.000) 3.732 1.705 ( 1.881 0.000 0.000) 1.881 1.821 ( 6.624 0.000 0.000) 6.624 1.832 ( -2.581 0.000 0.000) 2.581 1.897 ( -4.283 0.000 0.000) 4.283 1.898 ( -6.202 0.000 0.000) 6.202 2.020 ( -12.200 0.000 0.000) 12.200 2.159 ( 6.925 0.000 0.000) 6.925 2.160 ( -8.911 0.000 0.000) 8.911 2.218 ( 6.219 0.000 0.000) 6.219 2.716 ( 8.878 0.000 0.000) 8.878 2.783 ( 2.658 0.000 0.000) 2.658 2.785 ( 12.871 0.000 0.000) 12.871 2.850 ( 4.642 0.000 0.000) 4.642 3.094 ( -9.158 0.000 0.000) 9.158 3.101 ( -11.349 0.000 0.000) 11.349 3.131 ( 5.442 0.000 0.000) 5.442 3.155 ( 4.595 0.000 0.000) 4.595 3.578 ( 2.872 0.000 0.000) 2.872 3.609 ( 1.019 0.000 0.000) 1.019 3.695 ( 2.165 0.000 0.000) 2.165 3.861 ( 3.277 0.000 0.000) 3.277 3.916 ( -4.262 0.000 0.000) 4.262 4.023 ( -5.388 0.000 0.000) 5.388 4.032 ( -3.853 0.000 0.000) 3.853 4.128 ( -0.639 0.000 0.000) 0.639 5.253 ( -3.953 0.000 0.000) 3.953 5.300 ( -3.509 0.000 0.000) 3.509 5.535 ( 3.319 0.000 0.000) 3.319 5.565 ( 3.975 0.000 0.000) 3.975 5.629 ( 5.830 0.000 0.000) 5.830 5.649 ( 5.719 0.000 0.000) 5.719 5.657 ( -8.016 0.000 0.000) 8.016 5.685 ( -8.696 0.000 0.000) 8.696 6.450 ( -2.372 0.000 0.000) 2.372 6.466 ( -1.808 0.000 0.000) 1.808 6.620 ( -0.093 0.000 0.000) 0.093 6.629 ( 0.279 0.000 0.000) 0.279 7.073 ( 5.195 0.000 0.000) 5.195 7.101 ( 4.432 0.000 0.000) 4.432 7.179 ( 3.321 0.000 0.000) 3.321 7.182 ( 3.563 0.000 0.000) 3.563 7.195 ( 2.535 0.000 0.000) 2.535 7.242 ( 0.735 0.000 0.000) 0.735 7.349 ( -0.743 0.000 0.000) 0.743 7.355 ( -0.476 0.000 0.000) 0.476 7.527 ( 2.161 0.000 0.000) 2.161 7.554 ( 0.674 0.000 0.000) 0.674 7.671 ( -2.606 0.000 0.000) 2.606 7.694 ( -1.853 0.000 0.000) 1.853 7.964 ( 2.642 0.000 0.000) 2.642 7.976 ( 2.009 0.000 0.000) 2.009 8.102 ( -1.746 0.000 0.000) 1.746 8.105 ( -1.324 0.000 0.000) 1.324 8.269 ( 2.745 0.000 0.000) 2.745 8.292 ( 2.288 0.000 0.000) 2.288 8.468 ( -2.914 0.000 0.000) 2.914 8.489 ( 4.917 0.000 0.000) 4.917 8.492 ( -2.671 0.000 0.000) 2.671 8.508 ( 4.989 0.000 0.000) 4.989 8.778 ( -9.908 0.000 0.000) 9.908 8.790 ( -10.251 0.000 0.000) 10.251 ======================= Grid point 4 (5/54) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.813 ( 2.521 0.000 0.000) 2.521 1.049 ( 1.144 0.000 0.000) 1.144 1.052 ( 4.135 0.000 0.000) 4.135 1.154 ( -4.557 0.000 0.000) 4.557 1.273 ( 0.734 0.000 0.000) 0.734 1.330 ( 0.535 0.000 0.000) 0.535 1.404 ( -9.615 0.000 0.000) 9.615 1.459 ( -12.243 0.000 0.000) 12.243 1.624 ( 5.242 0.000 0.000) 5.242 1.684 ( 1.508 0.000 0.000) 1.508 1.738 ( 0.627 0.000 0.000) 0.627 1.745 ( 0.303 0.000 0.000) 0.303 1.785 ( -0.699 0.000 0.000) 0.699 1.832 ( -3.630 0.000 0.000) 3.630 1.835 ( -1.862 0.000 0.000) 1.862 1.874 ( -1.986 0.000 0.000) 1.986 1.985 ( 4.728 0.000 0.000) 4.728 2.046 ( -1.667 0.000 0.000) 1.667 2.337 ( 9.468 0.000 0.000) 9.468 2.366 ( 7.679 0.000 0.000) 7.679 2.778 ( -3.971 0.000 0.000) 3.971 2.822 ( -7.952 0.000 0.000) 7.952 2.904 ( 8.622 0.000 0.000) 8.622 2.966 ( -2.577 0.000 0.000) 2.577 2.970 ( -0.844 0.000 0.000) 0.844 3.001 ( 6.228 0.000 0.000) 6.228 3.250 ( 6.329 0.000 0.000) 6.329 3.267 ( 6.989 0.000 0.000) 6.989 3.620 ( 1.566 0.000 0.000) 1.566 3.627 ( 1.194 0.000 0.000) 1.194 3.748 ( 3.199 0.000 0.000) 3.199 3.826 ( -4.192 0.000 0.000) 4.192 3.908 ( -3.538 0.000 0.000) 3.538 3.936 ( -5.977 0.000 0.000) 5.977 3.953 ( 3.165 0.000 0.000) 3.165 4.100 ( -2.292 0.000 0.000) 2.292 5.218 ( 0.566 0.000 0.000) 0.566 5.245 ( -1.580 0.000 0.000) 1.580 5.432 ( -8.121 0.000 0.000) 8.121 5.486 ( -8.802 0.000 0.000) 8.802 5.656 ( 2.786 0.000 0.000) 2.786 5.657 ( 2.858 0.000 0.000) 2.858 5.722 ( 3.516 0.000 0.000) 3.516 5.736 ( 2.954 0.000 0.000) 2.954 6.418 ( -0.795 0.000 0.000) 0.795 6.436 ( -1.280 0.000 0.000) 1.280 6.622 ( 0.315 0.000 0.000) 0.315 6.632 ( 0.013 0.000 0.000) 0.013 7.160 ( 3.051 0.000 0.000) 3.051 7.166 ( 2.031 0.000 0.000) 2.031 7.236 ( 2.258 0.000 0.000) 2.258 7.239 ( 2.102 0.000 0.000) 2.102 7.250 ( 2.843 0.000 0.000) 2.843 7.261 ( 1.584 0.000 0.000) 1.584 7.351 ( 0.695 0.000 0.000) 0.695 7.356 ( 0.297 0.000 0.000) 0.297 7.560 ( 1.306 0.000 0.000) 1.306 7.573 ( 1.236 0.000 0.000) 1.236 7.624 ( -2.059 0.000 0.000) 2.059 7.653 ( -2.211 0.000 0.000) 2.211 7.990 ( -0.213 0.000 0.000) 0.213 7.991 ( -0.425 0.000 0.000) 0.425 8.073 ( -0.785 0.000 0.000) 0.785 8.079 ( -1.067 0.000 0.000) 1.067 8.316 ( 1.904 0.000 0.000) 1.904 8.328 ( 1.300 0.000 0.000) 1.300 8.357 ( -6.447 0.000 0.000) 6.447 8.370 ( -7.297 0.000 0.000) 7.297 8.571 ( 3.205 0.000 0.000) 3.205 8.585 ( 2.666 0.000 0.000) 2.666 8.683 ( -1.213 0.000 0.000) 1.213 8.683 ( -1.604 0.000 0.000) 1.604 ======================= Grid point 5 (6/54) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.922 ( -7.869 0.000 0.000) 7.869 0.922 ( 7.869 0.000 0.000) 7.869 1.123 ( -2.525 0.000 0.000) 2.525 1.123 ( 2.525 0.000 0.000) 2.525 1.311 ( -1.435 0.000 0.000) 1.435 1.311 ( 1.435 0.000 0.000) 1.435 1.311 ( -1.996 0.000 0.000) 1.996 1.311 ( 1.996 0.000 0.000) 1.996 1.709 ( -1.766 0.000 0.000) 1.766 1.709 ( 1.766 0.000 0.000) 1.766 1.709 ( -3.408 0.000 0.000) 3.408 1.709 ( 3.408 0.000 0.000) 3.408 1.809 ( -1.502 0.000 0.000) 1.502 1.809 ( 1.502 0.000 0.000) 1.502 1.822 ( -1.929 0.000 0.000) 1.929 1.822 ( 1.929 0.000 0.000) 1.929 2.039 ( -0.817 0.000 0.000) 0.817 2.039 ( 0.817 0.000 0.000) 0.817 2.461 ( -0.600 0.000 0.000) 0.600 2.461 ( 0.600 0.000 0.000) 0.600 2.706 ( -0.571 0.000 0.000) 0.571 2.706 ( 0.571 0.000 0.000) 0.571 2.961 ( -0.656 0.000 0.000) 0.656 2.961 ( 0.656 0.000 0.000) 0.656 3.021 ( -3.021 0.000 0.000) 3.021 3.021 ( 3.021 0.000 0.000) 3.021 3.342 ( -1.316 0.000 0.000) 1.316 3.342 ( 1.316 0.000 0.000) 1.316 3.645 ( -0.554 0.000 0.000) 0.554 3.645 ( 0.554 0.000 0.000) 0.554 3.816 ( -4.531 0.000 0.000) 4.531 3.816 ( 4.531 0.000 0.000) 4.531 3.821 ( -4.251 0.000 0.000) 4.251 3.821 ( 4.251 0.000 0.000) 4.251 4.037 ( -4.047 0.000 0.000) 4.047 4.037 ( 4.047 0.000 0.000) 4.047 5.242 ( -0.151 0.000 0.000) 0.151 5.242 ( 0.151 0.000 0.000) 0.151 5.354 ( -2.574 0.000 0.000) 2.574 5.354 ( 2.574 0.000 0.000) 2.574 5.686 ( -0.061 0.000 0.000) 0.061 5.686 ( 0.061 0.000 0.000) 0.061 5.762 ( -0.397 0.000 0.000) 0.397 5.762 ( 0.397 0.000 0.000) 0.397 6.417 ( -0.540 0.000 0.000) 0.540 6.417 ( 0.540 0.000 0.000) 0.540 6.629 ( -0.304 0.000 0.000) 0.304 6.629 ( 0.304 0.000 0.000) 0.304 7.185 ( -0.064 0.000 0.000) 0.064 7.185 ( 0.064 0.000 0.000) 0.064 7.260 ( -0.069 0.000 0.000) 0.069 7.260 ( 0.069 0.000 0.000) 0.069 7.286 ( -0.180 0.000 0.000) 0.180 7.286 ( 0.180 0.000 0.000) 0.180 7.359 ( -0.032 0.000 0.000) 0.032 7.359 ( 0.032 0.000 0.000) 0.032 7.583 ( -1.076 0.000 0.000) 1.076 7.583 ( 1.076 0.000 0.000) 1.076 7.612 ( -1.680 0.000 0.000) 1.680 7.612 ( 1.680 0.000 0.000) 1.680 7.979 ( -0.048 0.000 0.000) 0.048 7.979 ( 0.048 0.000 0.000) 0.048 8.068 ( -0.099 0.000 0.000) 0.099 8.068 ( 0.099 0.000 0.000) 0.099 8.289 ( -0.275 0.000 0.000) 0.275 8.289 ( 0.275 0.000 0.000) 0.275 8.339 ( -0.302 0.000 0.000) 0.302 8.339 ( 0.302 0.000 0.000) 0.302 8.608 ( -0.404 0.000 0.000) 0.404 8.608 ( 0.404 0.000 0.000) 0.404 8.675 ( -0.086 0.000 0.000) 0.086 8.675 ( 0.086 0.000 0.000) 0.086 ======================= Grid point 11 (7/54) ======================= q-point: ( 0.00 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.243 ( 0.000 12.943 0.000) 12.943 0.544 ( 0.000 26.328 0.000) 26.328 0.702 ( 0.000 33.560 0.000) 33.560 0.910 ( 0.000 4.002 0.000) 4.002 1.024 ( 0.000 -0.272 0.000) 0.272 1.030 ( 0.000 5.977 0.000) 5.977 1.148 ( 0.000 14.101 0.000) 14.101 1.164 ( 0.000 -3.725 0.000) 3.725 1.433 ( 0.000 -2.191 0.000) 2.191 1.559 ( 0.000 6.240 0.000) 6.240 1.580 ( 0.000 -1.955 0.000) 1.955 1.729 ( 0.000 -3.674 0.000) 3.674 1.787 ( 0.000 5.732 0.000) 5.732 2.039 ( 0.000 -6.556 0.000) 6.556 2.074 ( 0.000 -0.429 0.000) 0.429 2.167 ( 0.000 -0.830 0.000) 0.830 2.283 ( 0.000 -7.021 0.000) 7.021 2.283 ( 0.000 -3.662 0.000) 3.662 2.344 ( 0.000 -4.967 0.000) 4.967 2.375 ( 0.000 -3.075 0.000) 3.075 2.484 ( 0.000 6.953 0.000) 6.953 2.631 ( 0.000 7.781 0.000) 7.781 2.780 ( 0.000 0.061 0.000) 0.061 2.795 ( 0.000 1.128 0.000) 1.128 3.042 ( 0.000 -12.553 0.000) 12.553 3.053 ( 0.000 -7.803 0.000) 7.803 3.145 ( 0.000 -7.611 0.000) 7.611 3.168 ( 0.000 -8.339 0.000) 8.339 3.597 ( 0.000 3.940 0.000) 3.940 3.609 ( 0.000 4.593 0.000) 4.593 3.653 ( 0.000 5.464 0.000) 5.464 3.841 ( 0.000 0.714 0.000) 0.714 4.044 ( 0.000 2.018 0.000) 2.018 4.116 ( 0.000 -0.598 0.000) 0.598 4.131 ( 0.000 -1.161 0.000) 1.161 4.222 ( 0.000 -1.983 0.000) 1.983 5.211 ( 0.000 -1.253 0.000) 1.253 5.300 ( 0.000 0.874 0.000) 0.874 5.454 ( 0.000 -5.046 0.000) 5.046 5.455 ( 0.000 8.016 0.000) 8.016 5.464 ( 0.000 8.720 0.000) 8.720 5.468 ( 0.000 -2.087 0.000) 2.087 5.950 ( 0.000 -4.760 0.000) 4.760 5.963 ( 0.000 -5.003 0.000) 5.003 6.582 ( 0.000 0.575 0.000) 0.575 6.612 ( 0.000 0.446 0.000) 0.446 6.631 ( 0.000 -0.721 0.000) 0.721 6.653 ( 0.000 -0.530 0.000) 0.530 6.880 ( 0.000 1.465 0.000) 1.465 6.893 ( 0.000 0.634 0.000) 0.634 6.928 ( 0.000 -0.105 0.000) 0.105 6.982 ( 0.000 -0.970 0.000) 0.970 7.242 ( 0.000 3.374 0.000) 3.374 7.308 ( 0.000 1.795 0.000) 1.795 7.393 ( 0.000 -0.183 0.000) 0.183 7.406 ( 0.000 -0.035 0.000) 0.035 7.444 ( 0.000 0.470 0.000) 0.470 7.463 ( 0.000 -0.009 0.000) 0.009 7.645 ( 0.000 -5.390 0.000) 5.390 7.647 ( 0.000 -6.828 0.000) 6.828 7.884 ( 0.000 5.792 0.000) 5.792 7.924 ( 0.000 5.980 0.000) 5.980 8.123 ( 0.000 -1.070 0.000) 1.070 8.127 ( 0.000 -1.670 0.000) 1.670 8.195 ( 0.000 0.136 0.000) 0.136 8.207 ( 0.000 0.218 0.000) 0.218 8.226 ( 0.000 -1.910 0.000) 1.910 8.234 ( 0.000 -0.832 0.000) 0.832 8.547 ( 0.000 9.709 0.000) 9.709 8.614 ( 0.000 6.999 0.000) 6.999 9.244 ( 0.000 -7.657 0.000) 7.657 9.264 ( 0.000 -8.189 0.000) 8.189 ======================= Grid point 12 (8/54) ======================= q-point: ( 0.10 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.369 ( 11.161 12.466 0.000) 16.732 0.474 ( 11.919 11.380 0.000) 16.479 0.929 ( 4.734 4.104 0.000) 6.266 0.988 ( -2.267 2.564 0.000) 3.423 1.039 ( 5.879 -5.660 0.000) 8.161 1.076 ( 13.521 15.419 0.000) 20.507 1.094 ( 1.735 2.614 0.000) 3.137 1.381 ( 14.081 13.290 0.000) 19.363 1.461 ( 2.641 -1.219 0.000) 2.909 1.578 ( -0.147 -2.185 0.000) 2.190 1.578 ( 1.718 5.296 0.000) 5.568 1.690 ( -3.503 -2.965 0.000) 4.589 1.783 ( 0.382 4.620 0.000) 4.636 1.956 ( -4.938 -7.221 0.000) 8.748 2.019 ( -6.612 -6.529 0.000) 9.293 2.167 ( -3.541 -1.491 0.000) 3.842 2.185 ( -4.891 -1.440 0.000) 5.099 2.312 ( -2.763 -2.525 0.000) 3.743 2.317 ( 1.773 -1.674 0.000) 2.438 2.361 ( -1.892 -0.532 0.000) 1.966 2.594 ( 8.365 3.565 0.000) 9.093 2.658 ( 3.853 3.924 0.000) 5.500 2.741 ( -8.698 -2.138 0.000) 8.957 2.775 ( -5.408 0.072 0.000) 5.408 2.930 ( -1.442 -4.738 0.000) 4.953 2.939 ( -0.166 -6.405 0.000) 6.407 3.303 ( 8.740 -6.661 0.000) 10.989 3.352 ( 9.916 -8.234 0.000) 12.889 3.530 ( -4.726 6.923 0.000) 8.382 3.602 ( -4.337 7.265 0.000) 8.462 3.645 ( 1.582 2.304 0.000) 2.794 3.834 ( -0.847 0.480 0.000) 0.974 4.033 ( -1.255 1.830 0.000) 2.219 4.106 ( -0.805 -1.128 0.000) 1.386 4.131 ( -0.128 -0.532 0.000) 0.547 4.194 ( -2.687 -1.459 0.000) 3.058 5.254 ( 4.202 -1.967 0.000) 4.640 5.324 ( 2.282 0.188 0.000) 2.290 5.420 ( -3.090 -3.914 0.000) 4.986 5.444 ( -1.035 -0.448 0.000) 1.128 5.494 ( 2.708 7.143 0.000) 7.639 5.497 ( 2.836 5.055 0.000) 5.796 5.915 ( -3.450 -4.332 0.000) 5.537 5.923 ( -3.989 -4.388 0.000) 5.930 6.561 ( -1.865 0.826 0.000) 2.040 6.582 ( -2.718 0.756 0.000) 2.821 6.623 ( -0.616 -0.761 0.000) 0.979 6.640 ( -1.133 -0.681 0.000) 1.322 6.912 ( 3.034 1.445 0.000) 3.360 6.924 ( 3.501 0.950 0.000) 3.628 6.994 ( 4.479 -2.445 0.000) 5.103 7.016 ( 3.202 -1.088 0.000) 3.381 7.208 ( -3.595 3.905 0.000) 5.308 7.238 ( -0.211 2.535 0.000) 2.543 7.393 ( -1.159 -1.647 0.000) 2.014 7.407 ( -2.876 -2.338 0.000) 3.706 7.449 ( 1.728 2.138 0.000) 2.749 7.522 ( 3.311 -0.538 0.000) 3.355 7.666 ( 1.658 -4.605 0.000) 4.894 7.670 ( 1.603 -5.372 0.000) 5.606 7.899 ( 1.436 5.162 0.000) 5.359 7.933 ( 0.975 5.373 0.000) 5.461 8.123 ( -0.099 -1.062 0.000) 1.067 8.126 ( -0.186 -1.539 0.000) 1.550 8.195 ( 0.442 0.246 0.000) 0.506 8.218 ( 1.090 0.300 0.000) 1.130 8.257 ( 2.767 -2.669 0.000) 3.845 8.268 ( 3.140 -1.680 0.000) 3.561 8.559 ( 1.109 8.951 0.000) 9.020 8.586 ( -1.056 8.829 0.000) 8.892 9.173 ( -7.041 -6.601 0.000) 9.651 9.190 ( -7.239 -7.044 0.000) 10.100 ======================= Grid point 13 (9/54) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.639 ( 15.306 9.146 0.000) 17.831 0.866 ( 20.403 -5.814 0.000) 21.215 0.945 ( -1.533 2.130 0.000) 2.624 0.984 ( -3.025 -1.348 0.000) 3.312 1.099 ( 8.767 -2.954 0.000) 9.251 1.221 ( 12.654 -6.924 0.000) 14.424 1.401 ( 10.660 7.428 0.000) 12.993 1.506 ( 1.643 -2.769 0.000) 3.219 1.550 ( -3.668 2.439 0.000) 4.405 1.569 ( -1.570 -6.922 0.000) 7.098 1.590 ( 4.359 1.476 0.000) 4.602 1.639 ( -2.108 -6.264 0.000) 6.609 1.805 ( 2.365 4.646 0.000) 5.213 1.889 ( -3.419 -0.658 0.000) 3.482 1.926 ( 2.580 0.713 0.000) 2.677 2.054 ( -6.186 -2.712 0.000) 6.754 2.149 ( 0.403 0.829 0.000) 0.922 2.186 ( -7.543 0.620 0.000) 7.568 2.306 ( -6.477 0.134 0.000) 6.479 2.323 ( -3.985 0.305 0.000) 3.997 2.580 ( -1.840 -2.068 0.000) 2.768 2.615 ( -5.749 -1.027 0.000) 5.840 2.763 ( 5.549 0.434 0.000) 5.566 2.772 ( 8.431 -0.237 0.000) 8.435 2.985 ( 3.801 1.233 0.000) 3.996 3.001 ( 4.087 0.930 0.000) 4.191 3.406 ( -4.623 6.515 0.000) 7.989 3.446 ( -3.623 4.607 0.000) 5.860 3.459 ( 4.253 -1.757 0.000) 4.601 3.539 ( 1.732 0.127 0.000) 1.737 3.669 ( 0.935 0.704 0.000) 1.171 3.820 ( -0.330 -0.656 0.000) 0.734 3.993 ( -2.674 1.475 0.000) 3.054 4.083 ( -1.717 -0.748 0.000) 1.873 4.125 ( -0.448 -0.701 0.000) 0.832 4.126 ( -4.047 -0.307 0.000) 4.059 5.333 ( -2.162 -1.401 0.000) 2.576 5.357 ( -0.508 0.191 0.000) 0.543 5.376 ( 4.705 -3.353 0.000) 5.777 5.444 ( 2.456 -2.641 0.000) 3.606 5.562 ( 3.960 4.174 0.000) 5.754 5.571 ( 4.372 3.351 0.000) 5.509 5.810 ( -7.363 -2.665 0.000) 7.830 5.818 ( -6.348 -2.977 0.000) 7.012 6.521 ( -2.077 1.311 0.000) 2.456 6.522 ( -3.053 1.343 0.000) 3.335 6.614 ( -0.186 -1.020 0.000) 1.037 6.618 ( -0.965 -1.000 0.000) 1.390 6.989 ( 4.650 1.467 0.000) 4.876 7.012 ( 5.047 0.725 0.000) 5.099 7.081 ( 4.328 -1.955 0.000) 4.749 7.093 ( 4.260 -1.095 0.000) 4.398 7.179 ( 0.133 1.767 0.000) 1.772 7.239 ( 0.314 1.315 0.000) 1.352 7.348 ( -2.601 -2.897 0.000) 3.893 7.358 ( -1.762 -1.820 0.000) 2.533 7.502 ( 2.957 2.508 0.000) 3.878 7.560 ( 1.145 1.240 0.000) 1.688 7.687 ( -0.112 -2.726 0.000) 2.728 7.691 ( 0.570 -2.788 0.000) 2.846 7.935 ( 2.124 3.277 0.000) 3.905 7.960 ( 1.682 3.394 0.000) 3.788 8.116 ( -0.622 -0.971 0.000) 1.153 8.116 ( -0.874 -1.342 0.000) 1.602 8.219 ( 1.961 0.134 0.000) 1.966 8.250 ( 2.039 0.468 0.000) 2.092 8.324 ( 3.777 -3.954 0.000) 5.469 8.338 ( 3.568 -3.297 0.000) 4.858 8.585 ( 1.338 7.112 0.000) 7.237 8.588 ( 0.848 7.507 0.000) 7.555 8.985 ( -11.336 -3.815 0.000) 11.960 8.999 ( -11.411 -4.021 0.000) 12.099 ======================= Grid point 14 (10/54) ======================= q-point: ( 0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.850 ( -3.370 1.663 0.000) 3.758 0.924 ( 12.527 5.831 0.000) 13.817 0.979 ( 1.494 -0.825 0.000) 1.707 1.203 ( 1.895 -2.043 0.000) 2.787 1.239 ( 12.414 -1.514 0.000) 12.506 1.365 ( -6.045 1.745 0.000) 6.292 1.473 ( -3.088 -9.768 0.000) 10.244 1.535 ( 9.614 -6.149 0.000) 11.412 1.536 ( 4.145 2.344 0.000) 4.761 1.567 ( -2.559 -8.989 0.000) 9.346 1.609 ( 6.071 -3.515 0.000) 7.015 1.663 ( 1.606 -2.714 0.000) 3.154 1.864 ( 0.225 3.435 0.000) 3.442 1.874 ( 0.207 3.388 0.000) 3.395 1.914 ( -0.764 1.339 0.000) 1.541 2.033 ( -6.313 3.032 0.000) 7.003 2.044 ( -3.532 3.625 0.000) 5.061 2.141 ( -7.860 0.633 0.000) 7.885 2.146 ( 0.583 -0.618 0.000) 0.849 2.237 ( 2.754 0.994 0.000) 2.928 2.609 ( 3.548 -4.376 0.000) 5.634 2.653 ( 6.090 -5.980 0.000) 8.535 2.857 ( 3.179 -4.522 0.000) 5.528 2.876 ( 0.344 -9.113 0.000) 9.119 3.016 ( -1.568 6.604 0.000) 6.788 3.065 ( 2.400 10.067 0.000) 10.349 3.323 ( -0.941 10.104 0.000) 10.148 3.357 ( -1.868 10.572 0.000) 10.736 3.544 ( 3.287 -3.458 0.000) 4.771 3.583 ( 1.285 -2.590 0.000) 2.891 3.684 ( 0.647 -1.236 0.000) 1.395 3.813 ( -1.141 -3.990 0.000) 4.150 3.947 ( -1.085 2.500 0.000) 2.725 4.034 ( -3.340 0.281 0.000) 3.352 4.038 ( -4.722 1.032 0.000) 4.833 4.113 ( -0.848 -1.407 0.000) 1.642 5.273 ( -2.093 2.055 0.000) 2.933 5.318 ( -2.395 1.786 0.000) 2.988 5.500 ( 5.692 -3.308 0.000) 6.583 5.524 ( 4.536 -3.512 0.000) 5.737 5.629 ( -0.889 0.224 0.000) 0.917 5.655 ( 3.537 0.264 0.000) 3.547 5.659 ( -3.684 -0.063 0.000) 3.684 5.676 ( -7.281 -0.746 0.000) 7.319 6.470 ( -2.129 1.890 0.000) 2.847 6.484 ( -1.604 1.761 0.000) 2.382 6.605 ( -0.281 -1.385 0.000) 1.414 6.614 ( 0.102 -1.399 0.000) 1.402 7.087 ( 5.010 1.335 0.000) 5.185 7.108 ( 4.366 0.725 0.000) 4.426 7.163 ( 3.925 -1.120 0.000) 4.081 7.173 ( 3.729 -0.835 0.000) 3.821 7.202 ( 2.005 0.431 0.000) 2.051 7.248 ( 0.537 0.635 0.000) 0.832 7.314 ( -0.746 -2.934 0.000) 3.027 7.335 ( -0.491 -1.728 0.000) 1.797 7.552 ( 1.984 2.283 0.000) 3.025 7.578 ( 0.759 1.921 0.000) 2.066 7.668 ( -1.536 -0.390 0.000) 1.584 7.685 ( -0.995 -0.936 0.000) 1.366 7.977 ( 1.874 1.331 0.000) 2.298 7.992 ( 1.283 1.585 0.000) 2.039 8.091 ( -1.629 -1.113 0.000) 1.973 8.098 ( -1.180 -0.750 0.000) 1.399 8.265 ( 2.515 -0.159 0.000) 2.520 8.289 ( 1.650 -0.110 0.000) 1.654 8.394 ( 2.320 -4.251 0.000) 4.843 8.394 ( 2.249 -4.212 0.000) 4.775 8.592 ( -1.316 5.046 0.000) 5.215 8.598 ( -0.535 5.433 0.000) 5.459 8.772 ( -8.590 -0.700 0.000) 8.619 8.787 ( -8.538 -0.468 0.000) 8.551 ======================= Grid point 15 (11/54) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.837 ( 2.585 2.393 0.000) 3.522 1.028 ( 3.395 -2.247 0.000) 4.072 1.073 ( -0.051 2.121 0.000) 2.121 1.163 ( -4.674 0.206 0.000) 4.678 1.276 ( 0.714 2.437 0.000) 2.539 1.363 ( 2.536 3.591 0.000) 4.396 1.448 ( -0.769 3.545 0.000) 3.628 1.524 ( -1.890 4.617 0.000) 4.989 1.602 ( 2.517 -1.221 0.000) 2.797 1.647 ( -1.250 -4.109 0.000) 4.295 1.706 ( 4.719 -1.766 0.000) 5.038 1.716 ( 3.603 -2.696 0.000) 4.500 1.801 ( -3.386 0.896 0.000) 3.502 1.860 ( -3.836 -0.811 0.000) 3.920 1.901 ( -4.229 7.016 0.000) 8.192 1.920 ( -3.784 6.613 0.000) 7.619 1.979 ( 3.546 -0.825 0.000) 3.641 2.031 ( -1.282 -1.831 0.000) 2.235 2.316 ( 10.783 -1.985 0.000) 10.964 2.355 ( 7.569 -1.174 0.000) 7.660 2.686 ( 2.852 -6.891 0.000) 7.458 2.739 ( -0.308 -7.301 0.000) 7.307 2.791 ( -4.747 -11.457 0.000) 12.401 2.819 ( -6.328 -9.352 0.000) 11.292 3.012 ( 2.789 7.957 0.000) 8.432 3.098 ( 0.502 7.451 0.000) 7.468 3.368 ( 4.011 7.750 0.000) 8.727 3.394 ( 4.093 8.328 0.000) 9.279 3.590 ( 1.498 -3.741 0.000) 4.030 3.591 ( -0.099 -3.783 0.000) 3.785 3.693 ( 0.247 -4.161 0.000) 4.168 3.759 ( -3.744 -5.179 0.000) 6.390 3.938 ( -2.830 2.371 0.000) 3.692 3.957 ( -4.083 1.842 0.000) 4.479 3.982 ( 1.883 1.912 0.000) 2.683 4.087 ( -1.878 -1.313 0.000) 2.292 5.268 ( 1.548 4.784 0.000) 5.028 5.286 ( -0.422 4.051 0.000) 4.073 5.465 ( -6.718 3.117 0.000) 7.406 5.510 ( -7.093 2.262 0.000) 7.445 5.617 ( 2.915 -3.646 0.000) 4.668 5.621 ( 3.327 -3.507 0.000) 4.834 5.700 ( 2.228 -2.228 0.000) 3.150 5.716 ( 1.922 -2.095 0.000) 2.843 6.442 ( -0.699 2.221 0.000) 2.329 6.457 ( -1.143 2.090 0.000) 2.382 6.605 ( 0.212 -1.681 0.000) 1.695 6.615 ( -0.080 -1.677 0.000) 1.679 7.168 ( 2.653 0.755 0.000) 2.759 7.169 ( 1.811 0.370 0.000) 1.848 7.230 ( 2.587 -0.538 0.000) 2.642 7.233 ( 2.197 -0.600 0.000) 2.278 7.250 ( 2.625 0.030 0.000) 2.626 7.265 ( 1.426 0.381 0.000) 1.476 7.319 ( 0.956 -2.700 0.000) 2.865 7.334 ( 0.152 -1.824 0.000) 1.831 7.581 ( 1.119 1.954 0.000) 2.251 7.593 ( 0.849 1.714 0.000) 1.913 7.636 ( -1.454 0.998 0.000) 1.764 7.658 ( -1.639 0.300 0.000) 1.666 7.997 ( -0.070 0.680 0.000) 0.684 8.001 ( -0.432 0.936 0.000) 1.031 8.063 ( -0.775 -0.951 0.000) 1.227 8.075 ( -1.050 -0.574 0.000) 1.196 8.308 ( 0.208 -0.569 0.000) 0.605 8.309 ( 1.722 -0.162 0.000) 1.729 8.382 ( -2.586 0.558 0.000) 2.645 8.384 ( -4.006 0.360 0.000) 4.022 8.570 ( 1.375 0.603 0.000) 1.501 8.583 ( 0.618 0.804 0.000) 1.014 8.684 ( -1.938 -0.223 0.000) 1.951 8.695 ( -2.202 0.542 0.000) 2.268 ======================= Grid point 16 (12/54) ======================= q-point: (-0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.947 ( -7.685 2.305 0.000) 8.023 0.947 ( 7.685 2.305 0.000) 8.023 1.103 ( -3.275 -1.705 0.000) 3.692 1.103 ( 3.275 -1.705 0.000) 3.692 1.342 ( -3.892 4.864 0.000) 6.229 1.342 ( 3.892 4.864 0.000) 6.229 1.467 ( -2.549 11.327 0.000) 11.610 1.467 ( 2.549 11.327 0.000) 11.610 1.632 ( -0.011 -2.956 0.000) 2.956 1.632 ( 0.011 -2.956 0.000) 2.956 1.756 ( -0.006 0.354 0.000) 0.354 1.756 ( 0.006 0.354 0.000) 0.354 1.769 ( -1.603 -2.184 0.000) 2.709 1.769 ( 1.603 -2.184 0.000) 2.709 1.889 ( -0.690 5.543 0.000) 5.586 1.889 ( 0.690 5.543 0.000) 5.586 2.022 ( -0.395 -1.754 0.000) 1.798 2.022 ( 0.395 -1.754 0.000) 1.798 2.466 ( -0.050 0.755 0.000) 0.757 2.466 ( 0.050 0.755 0.000) 0.757 2.657 ( -0.365 -5.230 0.000) 5.243 2.657 ( 0.365 -5.230 0.000) 5.243 2.775 ( -0.468 -14.551 0.000) 14.559 2.775 ( 0.468 -14.551 0.000) 14.559 3.075 ( -2.249 4.965 0.000) 5.451 3.075 ( 2.249 4.965 0.000) 5.451 3.433 ( -0.568 6.354 0.000) 6.379 3.433 ( 0.568 6.354 0.000) 6.379 3.599 ( -0.059 -5.828 0.000) 5.828 3.599 ( 0.059 -5.828 0.000) 5.828 3.701 ( -0.662 -5.061 0.000) 5.104 3.701 ( 0.662 -5.061 0.000) 5.104 3.904 ( -0.063 3.737 0.000) 3.737 3.904 ( 0.063 3.737 0.000) 3.737 4.039 ( -1.741 -0.143 0.000) 1.747 4.039 ( 1.741 -0.143 0.000) 1.747 5.298 ( -0.102 5.304 0.000) 5.305 5.298 ( 0.102 5.304 0.000) 5.305 5.399 ( -2.084 4.350 0.000) 4.824 5.399 ( 2.084 4.350 0.000) 4.824 5.653 ( -0.085 -3.300 0.000) 3.301 5.653 ( 0.085 -3.300 0.000) 3.301 5.729 ( -0.458 -3.262 0.000) 3.294 5.729 ( 0.458 -3.262 0.000) 3.294 6.440 ( -0.442 2.267 0.000) 2.310 6.440 ( 0.442 2.267 0.000) 2.310 6.611 ( -0.255 -1.779 0.000) 1.797 6.611 ( 0.255 -1.779 0.000) 1.797 7.188 ( -0.012 0.355 0.000) 0.356 7.188 ( 0.012 0.355 0.000) 0.356 7.255 ( -0.000 -0.537 0.000) 0.537 7.255 ( 0.000 -0.537 0.000) 0.537 7.286 ( -0.080 -0.038 0.000) 0.088 7.286 ( 0.080 -0.038 0.000) 0.088 7.333 ( -0.045 -2.168 0.000) 2.168 7.333 ( 0.045 -2.168 0.000) 2.168 7.600 ( -0.662 1.497 0.000) 1.637 7.600 ( 0.662 1.497 0.000) 1.637 7.628 ( -0.837 1.298 0.000) 1.544 7.628 ( 0.837 1.298 0.000) 1.544 7.990 ( -0.038 0.979 0.000) 0.979 7.990 ( 0.038 0.979 0.000) 0.979 8.061 ( -0.179 -0.796 0.000) 0.816 8.061 ( 0.179 -0.796 0.000) 0.816 8.311 ( -0.818 2.016 0.000) 2.175 8.311 ( 0.818 2.016 0.000) 2.175 8.346 ( -0.574 0.749 0.000) 0.943 8.346 ( 0.574 0.749 0.000) 0.943 8.604 ( -0.030 -0.275 0.000) 0.277 8.604 ( 0.030 -0.275 0.000) 0.277 8.663 ( -0.357 -1.186 0.000) 1.238 8.663 ( 0.357 -1.186 0.000) 1.238 ======================= Grid point 22 (13/54) ======================= q-point: ( 0.00 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.506 ( 0.000 13.474 0.000) 13.474 0.759 ( 0.000 -11.752 0.000) 11.752 1.009 ( 0.000 18.953 0.000) 18.953 1.021 ( 0.000 1.590 0.000) 1.590 1.084 ( 0.000 -2.570 0.000) 2.570 1.248 ( 0.000 11.563 0.000) 11.563 1.348 ( 0.000 16.868 0.000) 16.868 1.365 ( 0.000 -0.190 0.000) 0.190 1.467 ( 0.000 16.145 0.000) 16.145 1.519 ( 0.000 -4.837 0.000) 4.837 1.608 ( 0.000 -9.059 0.000) 9.059 1.669 ( 0.000 0.372 0.000) 0.372 1.864 ( 0.000 4.751 0.000) 4.751 1.999 ( 0.000 -1.975 0.000) 1.975 2.041 ( 0.000 7.051 0.000) 7.051 2.064 ( 0.000 -10.654 0.000) 10.654 2.139 ( 0.000 -11.030 0.000) 11.030 2.206 ( 0.000 -8.469 0.000) 8.469 2.241 ( 0.000 2.374 0.000) 2.374 2.305 ( 0.000 -3.558 0.000) 3.558 2.623 ( 0.000 7.121 0.000) 7.121 2.771 ( 0.000 6.419 0.000) 6.419 2.784 ( 0.000 -9.318 0.000) 9.318 2.823 ( 0.000 4.011 0.000) 4.011 2.859 ( 0.000 3.537 0.000) 3.537 2.914 ( 0.000 -5.352 0.000) 5.352 2.981 ( 0.000 -8.263 0.000) 8.263 2.992 ( 0.000 -8.633 0.000) 8.633 3.662 ( 0.000 2.252 0.000) 2.252 3.672 ( 0.000 1.423 0.000) 1.423 3.756 ( 0.000 4.628 0.000) 4.628 3.826 ( 0.000 -2.298 0.000) 2.298 4.100 ( 0.000 3.437 0.000) 3.437 4.105 ( 0.000 -0.337 0.000) 0.337 4.109 ( 0.000 -0.794 0.000) 0.794 4.169 ( 0.000 -3.288 0.000) 3.288 5.233 ( 0.000 3.445 0.000) 3.445 5.335 ( 0.000 -6.306 0.000) 6.306 5.344 ( 0.000 3.212 0.000) 3.212 5.412 ( 0.000 -3.420 0.000) 3.420 5.636 ( 0.000 9.724 0.000) 9.724 5.649 ( 0.000 9.619 0.000) 9.619 5.818 ( 0.000 -8.319 0.000) 8.319 5.829 ( 0.000 -8.275 0.000) 8.275 6.597 ( 0.000 0.862 0.000) 0.862 6.615 ( 0.000 -0.892 0.000) 0.892 6.624 ( 0.000 0.745 0.000) 0.745 6.640 ( 0.000 -0.791 0.000) 0.791 6.909 ( 0.000 0.808 0.000) 0.808 6.916 ( 0.000 2.027 0.000) 2.027 6.922 ( 0.000 -0.512 0.000) 0.512 6.954 ( 0.000 -1.774 0.000) 1.774 7.315 ( 0.000 3.560 0.000) 3.560 7.358 ( 0.000 2.924 0.000) 2.924 7.372 ( 0.000 -2.042 0.000) 2.042 7.399 ( 0.000 -0.959 0.000) 0.959 7.469 ( 0.000 1.039 0.000) 1.039 7.475 ( 0.000 2.685 0.000) 2.685 7.526 ( 0.000 -4.932 0.000) 4.932 7.546 ( 0.000 -4.431 0.000) 4.431 7.993 ( 0.000 5.061 0.000) 5.061 8.025 ( 0.000 4.225 0.000) 4.225 8.077 ( 0.000 -3.434 0.000) 3.434 8.090 ( 0.000 -2.385 0.000) 2.385 8.197 ( 0.000 0.083 0.000) 0.083 8.202 ( 0.000 -0.585 0.000) 0.585 8.212 ( 0.000 0.292 0.000) 0.292 8.220 ( 0.000 -0.551 0.000) 0.551 8.779 ( 0.000 13.162 0.000) 13.162 8.803 ( 0.000 11.717 0.000) 11.717 9.039 ( 0.000 -12.518 0.000) 12.518 9.051 ( 0.000 -12.565 0.000) 12.565 ======================= Grid point 23 (14/54) ======================= q-point: ( 0.10 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.618 ( 10.229 12.444 0.000) 16.109 0.850 ( 8.260 -10.578 0.000) 13.421 0.853 ( -6.569 20.235 0.000) 21.275 1.022 ( -2.447 -0.056 0.000) 2.447 1.035 ( -3.065 1.044 0.000) 3.238 1.178 ( -7.878 16.594 0.000) 18.369 1.292 ( -1.279 -12.861 0.000) 12.924 1.419 ( 5.077 6.688 0.000) 8.396 1.508 ( 0.075 -3.222 0.000) 3.223 1.516 ( -7.803 -15.050 0.000) 16.952 1.582 ( 3.755 6.643 0.000) 7.631 1.658 ( -1.893 -0.188 0.000) 1.903 1.908 ( 4.443 8.032 0.000) 9.179 1.945 ( -3.613 5.006 0.000) 6.174 1.992 ( 1.250 7.311 0.000) 7.417 2.133 ( -3.334 -3.468 0.000) 4.811 2.166 ( 0.542 -4.955 0.000) 4.985 2.210 ( 3.880 -8.940 0.000) 9.745 2.236 ( -1.629 0.248 0.000) 1.648 2.314 ( 1.112 -4.491 0.000) 4.627 2.624 ( 0.785 0.506 0.000) 0.934 2.664 ( -6.547 -3.757 0.000) 7.549 2.696 ( -2.936 1.633 0.000) 3.360 2.746 ( -7.756 -2.909 0.000) 8.284 2.968 ( 9.144 8.024 0.000) 12.165 2.971 ( 7.998 7.622 0.000) 11.048 3.144 ( 9.719 -8.999 0.000) 13.245 3.162 ( 11.440 -10.474 0.000) 15.511 3.641 ( -1.952 3.805 0.000) 4.277 3.675 ( -0.104 0.252 0.000) 0.272 3.731 ( -2.478 5.471 0.000) 6.006 3.812 ( -1.409 -2.675 0.000) 3.023 4.086 ( -1.492 3.275 0.000) 3.599 4.095 ( -0.697 0.164 0.000) 0.716 4.111 ( -0.091 -1.240 0.000) 1.244 4.149 ( -1.863 -2.921 0.000) 3.464 5.254 ( 2.120 2.003 0.000) 2.917 5.326 ( -0.754 -4.853 0.000) 4.912 5.350 ( 0.721 2.277 0.000) 2.389 5.403 ( -0.768 -2.765 0.000) 2.870 5.639 ( 0.324 8.177 0.000) 8.184 5.650 ( 0.054 8.248 0.000) 8.248 5.797 ( -2.088 -7.377 0.000) 7.667 5.806 ( -2.332 -7.245 0.000) 7.612 6.582 ( -1.349 1.156 0.000) 1.776 6.600 ( -2.094 1.097 0.000) 2.364 6.604 ( -0.872 -1.082 0.000) 1.390 6.622 ( -1.521 -1.063 0.000) 1.855 6.944 ( 3.447 1.058 0.000) 3.606 6.948 ( 3.046 2.040 0.000) 3.666 6.964 ( 3.741 -1.046 0.000) 3.884 6.987 ( 3.093 -1.836 0.000) 3.597 7.279 ( -4.360 3.617 0.000) 5.665 7.296 ( -1.449 3.002 0.000) 3.333 7.350 ( -4.007 -3.370 0.000) 5.236 7.351 ( -1.826 -2.536 0.000) 3.125 7.504 ( 2.687 3.360 0.000) 4.302 7.531 ( 3.905 1.392 0.000) 4.145 7.579 ( 2.612 -4.129 0.000) 4.886 7.579 ( 3.422 -3.565 0.000) 4.942 7.999 ( 0.538 4.770 0.000) 4.800 8.027 ( 0.119 3.987 0.000) 3.989 8.080 ( 0.097 -3.234 0.000) 3.235 8.089 ( -0.083 -2.377 0.000) 2.378 8.201 ( 0.694 0.461 0.000) 0.833 8.218 ( 1.516 -1.334 0.000) 2.020 8.227 ( 1.513 0.592 0.000) 1.624 8.242 ( 2.079 -0.980 0.000) 2.299 8.767 ( -1.160 11.656 0.000) 11.714 8.782 ( -1.857 10.994 0.000) 11.150 8.995 ( -4.320 -10.887 0.000) 11.713 9.005 ( -4.447 -11.043 0.000) 11.905 ======================= Grid point 24 (15/54) ======================= q-point: ( 0.20 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.849 ( 11.925 10.882 0.000) 16.144 0.872 ( 6.898 5.493 0.000) 8.817 0.945 ( -3.376 -1.438 0.000) 3.670 1.018 ( 2.023 4.992 0.000) 5.386 1.030 ( 8.539 -6.648 0.000) 10.822 1.160 ( 7.075 4.434 0.000) 8.350 1.241 ( -1.354 -15.992 0.000) 16.050 1.374 ( -4.386 -14.971 0.000) 15.600 1.505 ( 3.560 2.791 0.000) 4.524 1.541 ( 2.617 -0.782 0.000) 2.731 1.587 ( -4.923 1.788 0.000) 5.238 1.612 ( -0.450 -0.299 0.000) 0.541 1.898 ( -1.193 4.056 0.000) 4.228 1.972 ( -1.619 -1.527 0.000) 2.226 2.001 ( -1.282 7.548 0.000) 7.657 2.068 ( 0.691 7.750 0.000) 7.781 2.131 ( -4.910 -5.128 0.000) 7.099 2.210 ( 0.313 4.618 0.000) 4.629 2.237 ( -2.219 -6.946 0.000) 7.291 2.299 ( -3.377 -3.231 0.000) 4.674 2.581 ( -0.754 2.442 0.000) 2.556 2.621 ( -3.584 1.942 0.000) 4.076 2.672 ( 2.497 -6.301 0.000) 6.778 2.691 ( 1.306 -4.785 0.000) 4.960 3.128 ( 7.168 9.938 0.000) 12.253 3.156 ( 8.947 10.865 0.000) 14.075 3.313 ( 6.950 -8.268 0.000) 10.801 3.356 ( 7.595 -8.714 0.000) 11.560 3.586 ( -3.488 6.371 0.000) 7.263 3.663 ( -4.235 7.163 0.000) 8.322 3.664 ( -1.025 -1.699 0.000) 1.985 3.774 ( -2.451 -4.017 0.000) 4.706 4.044 ( -2.529 3.262 0.000) 4.127 4.078 ( -1.058 0.511 0.000) 1.175 4.102 ( -0.920 -1.506 0.000) 1.764 4.102 ( -2.836 -2.236 0.000) 3.611 5.310 ( 1.403 -0.523 0.000) 1.498 5.323 ( 2.942 -1.821 0.000) 3.460 5.367 ( 0.393 0.965 0.000) 1.042 5.397 ( 0.974 -2.028 0.000) 2.250 5.648 ( 0.501 4.431 0.000) 4.459 5.650 ( -0.110 4.620 0.000) 4.621 5.739 ( -4.303 -4.273 0.000) 6.064 5.740 ( -3.611 -4.630 0.000) 5.871 6.553 ( -1.434 1.820 0.000) 2.317 6.555 ( -2.292 1.867 0.000) 2.956 6.588 ( -0.713 -1.625 0.000) 1.775 6.591 ( -1.503 -1.671 0.000) 2.247 7.025 ( 4.625 2.039 0.000) 5.054 7.030 ( 4.951 1.036 0.000) 5.059 7.051 ( 4.793 -1.160 0.000) 4.932 7.064 ( 4.464 -1.784 0.000) 4.807 7.221 ( -1.530 2.626 0.000) 3.039 7.273 ( -0.740 2.014 0.000) 2.146 7.283 ( -2.531 -3.461 0.000) 4.288 7.316 ( -1.484 -2.273 0.000) 2.714 7.562 ( 2.748 3.298 0.000) 4.293 7.589 ( 2.064 1.749 0.000) 2.706 7.628 ( 2.091 -3.373 0.000) 3.968 7.632 ( 1.819 -2.572 0.000) 3.150 8.008 ( 0.345 3.828 0.000) 3.844 8.029 ( 0.133 3.310 0.000) 3.313 8.076 ( -0.550 -2.811 0.000) 2.865 8.085 ( -0.403 -2.250 0.000) 2.286 8.228 ( 1.969 0.907 0.000) 2.168 8.260 ( 2.664 -2.435 0.000) 3.609 8.264 ( 1.964 0.935 0.000) 2.175 8.289 ( 2.404 -1.734 0.000) 2.965 8.735 ( -2.062 7.789 0.000) 8.058 8.742 ( -2.070 7.910 0.000) 8.177 8.880 ( -6.985 -6.624 0.000) 9.626 8.890 ( -6.802 -6.812 0.000) 9.626 ======================= Grid point 25 (16/54) ======================= q-point: ( 0.30 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.889 ( -1.387 2.290 0.000) 2.678 0.941 ( 0.494 -2.754 0.000) 2.798 1.052 ( 7.947 6.151 0.000) 10.049 1.147 ( 3.196 -3.593 0.000) 4.809 1.229 ( 15.439 1.162 0.000) 15.483 1.302 ( 7.993 -6.462 0.000) 10.278 1.383 ( 8.570 -0.996 0.000) 8.628 1.405 ( 9.209 -4.751 0.000) 10.362 1.489 ( -1.584 2.398 0.000) 2.874 1.569 ( 2.834 1.083 0.000) 3.034 1.581 ( -2.306 -5.269 0.000) 5.751 1.584 ( 1.819 -0.138 0.000) 1.824 1.893 ( -3.757 -0.153 0.000) 3.760 1.898 ( 0.692 -1.012 0.000) 1.226 1.953 ( -3.397 3.907 0.000) 5.177 2.017 ( -5.668 -2.557 0.000) 6.218 2.126 ( 3.401 3.334 0.000) 4.762 2.154 ( -4.323 0.537 0.000) 4.356 2.188 ( -5.249 2.601 0.000) 5.858 2.234 ( 0.600 -1.643 0.000) 1.749 2.598 ( 1.152 1.026 0.000) 1.542 2.598 ( 0.261 3.448 0.000) 3.458 2.694 ( -0.899 -8.000 0.000) 8.050 2.714 ( 0.131 -7.396 0.000) 7.397 3.217 ( 1.165 10.786 0.000) 10.849 3.282 ( 2.976 10.515 0.000) 10.928 3.399 ( 1.638 -6.388 0.000) 6.595 3.448 ( 1.863 -4.940 0.000) 5.280 3.533 ( -0.870 6.042 0.000) 6.105 3.586 ( -2.858 6.279 0.000) 6.899 3.638 ( -1.371 -3.749 0.000) 3.991 3.715 ( -3.401 -5.879 0.000) 6.792 4.003 ( -1.282 2.833 0.000) 3.109 4.043 ( -3.026 -0.901 0.000) 3.157 4.047 ( -2.150 1.166 0.000) 2.445 4.079 ( -1.313 -1.872 0.000) 2.287 5.332 ( 2.024 3.875 0.000) 4.372 5.369 ( 0.424 3.357 0.000) 3.383 5.419 ( 5.417 -4.595 0.000) 7.103 5.445 ( 3.350 -4.192 0.000) 5.366 5.638 ( -3.069 0.666 0.000) 3.140 5.652 ( -2.323 -0.619 0.000) 2.404 5.657 ( 0.037 0.015 0.000) 0.040 5.662 ( -3.876 -0.559 0.000) 3.916 6.517 ( -1.516 2.668 0.000) 3.068 6.528 ( -1.064 2.526 0.000) 2.741 6.568 ( -0.807 -2.364 0.000) 2.498 6.577 ( -0.403 -2.292 0.000) 2.327 7.119 ( 4.569 1.763 0.000) 4.897 7.126 ( 4.347 0.968 0.000) 4.454 7.144 ( 4.405 -0.849 0.000) 4.486 7.151 ( 4.104 -1.422 0.000) 4.343 7.216 ( 0.923 1.202 0.000) 1.516 7.255 ( -0.300 -2.712 0.000) 2.729 7.267 ( 0.080 1.256 0.000) 1.258 7.298 ( -0.352 -1.834 0.000) 1.867 7.604 ( 1.548 2.778 0.000) 3.180 7.617 ( 0.870 1.926 0.000) 2.113 7.651 ( 0.207 -1.387 0.000) 1.403 7.655 ( 0.592 -2.165 0.000) 2.245 8.014 ( 0.208 2.290 0.000) 2.299 8.032 ( 0.049 2.270 0.000) 2.271 8.059 ( -1.093 -2.079 0.000) 2.349 8.073 ( -0.764 -1.758 0.000) 1.917 8.273 ( 2.529 1.206 0.000) 2.802 8.296 ( 1.233 0.974 0.000) 1.571 8.317 ( 2.989 -3.187 0.000) 4.370 8.330 ( 1.781 -2.524 0.000) 3.089 8.683 ( -3.536 3.980 0.000) 5.324 8.697 ( -2.909 4.366 0.000) 5.246 8.745 ( -5.948 -2.215 0.000) 6.347 8.762 ( -5.405 -2.220 0.000) 5.843 ======================= Grid point 26 (17/54) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.900 ( 2.911 3.661 0.000) 4.677 0.971 ( 3.094 -3.400 0.000) 4.597 1.118 ( -2.211 2.084 0.000) 3.038 1.150 ( -3.287 -1.217 0.000) 3.505 1.392 ( 1.719 8.096 0.000) 8.276 1.451 ( 5.546 4.358 0.000) 7.053 1.500 ( 8.085 0.271 0.000) 8.089 1.542 ( -0.482 -6.363 0.000) 6.381 1.600 ( 8.256 2.973 0.000) 8.775 1.602 ( 2.835 1.655 0.000) 3.283 1.653 ( 4.412 -3.127 0.000) 5.408 1.660 ( 8.265 -3.044 0.000) 8.808 1.832 ( -2.459 3.028 0.000) 3.900 1.872 ( -4.374 2.443 0.000) 5.010 1.918 ( 1.201 -4.404 0.000) 4.564 1.948 ( -0.415 -4.475 0.000) 4.494 2.084 ( -1.455 9.519 0.000) 9.630 2.097 ( -3.336 9.553 0.000) 10.118 2.248 ( 8.519 -5.913 0.000) 10.370 2.282 ( 4.520 -7.511 0.000) 8.766 2.590 ( -2.938 -3.667 0.000) 4.699 2.594 ( -1.338 -0.160 0.000) 1.347 2.628 ( -4.790 -5.865 0.000) 7.572 2.665 ( -5.530 -6.118 0.000) 8.247 3.200 ( -1.058 10.691 0.000) 10.744 3.271 ( -2.860 9.668 0.000) 10.082 3.404 ( -0.364 -8.219 0.000) 8.227 3.452 ( -1.360 -7.392 0.000) 7.516 3.543 ( 0.943 3.723 0.000) 3.841 3.554 ( -0.635 5.108 0.000) 5.147 3.622 ( -0.115 -3.505 0.000) 3.507 3.657 ( -2.135 -5.038 0.000) 5.471 3.985 ( -1.421 1.952 0.000) 2.414 4.001 ( -2.226 2.505 0.000) 3.351 4.004 ( 0.053 0.094 0.000) 0.108 4.050 ( -1.562 -2.316 0.000) 2.794 5.388 ( 3.288 6.850 0.000) 7.598 5.391 ( 1.808 6.192 0.000) 6.450 5.512 ( 3.033 -5.406 0.000) 6.199 5.513 ( 3.040 -4.014 0.000) 5.035 5.555 ( -2.939 2.531 0.000) 3.879 5.580 ( -3.841 3.361 0.000) 5.103 5.637 ( -0.584 -4.053 0.000) 4.095 5.656 ( -0.536 -3.757 0.000) 3.795 6.497 ( -0.433 3.203 0.000) 3.232 6.510 ( -0.796 3.061 0.000) 3.163 6.559 ( -0.076 -2.884 0.000) 2.885 6.570 ( -0.379 -2.808 0.000) 2.834 7.184 ( 1.674 1.199 0.000) 2.059 7.189 ( 2.132 1.285 0.000) 2.489 7.213 ( 2.227 -1.370 0.000) 2.614 7.215 ( 2.187 -1.229 0.000) 2.509 7.253 ( 2.404 0.372 0.000) 2.432 7.271 ( 1.726 -1.683 0.000) 2.411 7.276 ( 0.900 0.791 0.000) 1.198 7.299 ( 0.240 -1.526 0.000) 1.545 7.624 ( 0.611 2.114 0.000) 2.201 7.628 ( 0.387 1.591 0.000) 1.637 7.647 ( -0.342 -0.168 0.000) 0.382 7.655 ( -0.398 -0.818 0.000) 0.909 8.014 ( -0.240 1.075 0.000) 1.101 8.025 ( -0.753 1.461 0.000) 1.644 8.039 ( -0.663 -1.373 0.000) 1.524 8.055 ( -1.060 -1.380 0.000) 1.740 8.319 ( 1.383 1.590 0.000) 2.108 8.323 ( 2.446 1.631 0.000) 2.939 8.360 ( 1.157 -2.197 0.000) 2.483 8.364 ( 1.208 -2.079 0.000) 2.405 8.609 ( -2.442 2.941 0.000) 3.822 8.630 ( -2.876 3.324 0.000) 4.396 8.663 ( -2.981 -2.044 0.000) 3.615 8.685 ( -3.203 -1.776 0.000) 3.662 ======================= Grid point 27 (18/54) ======================= q-point: (-0.50 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.002 ( -6.913 3.049 0.000) 7.556 1.002 ( 6.913 3.049 0.000) 7.556 1.059 ( -4.982 -2.644 0.000) 5.640 1.059 ( 4.982 -2.644 0.000) 5.640 1.462 ( -0.910 5.976 0.000) 6.044 1.462 ( 0.910 5.976 0.000) 6.044 1.540 ( -0.000 -2.229 0.000) 2.229 1.540 ( 0.000 -2.229 0.000) 2.229 1.689 ( -0.018 1.395 0.000) 1.395 1.689 ( 0.018 1.395 0.000) 1.395 1.721 ( -2.101 -2.405 0.000) 3.193 1.721 ( 2.101 -2.405 0.000) 3.193 1.803 ( -0.142 8.812 0.000) 8.813 1.803 ( 0.142 8.812 0.000) 8.813 1.954 ( -0.282 -5.017 0.000) 5.025 1.954 ( 0.282 -5.017 0.000) 5.025 2.068 ( -0.031 12.942 0.000) 12.942 2.068 ( 0.031 12.942 0.000) 12.942 2.395 ( -0.931 -18.121 0.000) 18.144 2.395 ( 0.931 -18.121 0.000) 18.144 2.504 ( -3.096 2.743 0.000) 4.136 2.504 ( 3.096 2.743 0.000) 4.136 2.587 ( -0.185 -5.377 0.000) 5.380 2.587 ( 0.185 -5.377 0.000) 5.380 3.214 ( -2.187 8.953 0.000) 9.217 3.214 ( 2.187 8.953 0.000) 9.217 3.412 ( -0.636 -10.408 0.000) 10.428 3.412 ( 0.636 -10.408 0.000) 10.428 3.553 ( -0.000 4.547 0.000) 4.547 3.553 ( 0.000 4.547 0.000) 4.547 3.630 ( -0.377 -3.294 0.000) 3.316 3.630 ( 0.377 -3.294 0.000) 3.316 3.972 ( -0.056 3.082 0.000) 3.083 3.972 ( 0.056 3.082 0.000) 3.083 4.021 ( -0.337 -1.755 0.000) 1.787 4.021 ( 0.337 -1.755 0.000) 1.787 5.427 ( -0.264 7.080 0.000) 7.085 5.427 ( 0.264 7.080 0.000) 7.085 5.509 ( -1.042 5.955 0.000) 6.045 5.509 ( 1.042 5.955 0.000) 6.045 5.562 ( -0.141 -5.388 0.000) 5.390 5.562 ( 0.141 -5.388 0.000) 5.390 5.638 ( -0.784 -5.790 0.000) 5.842 5.638 ( 0.784 -5.790 0.000) 5.842 6.498 ( -0.293 3.318 0.000) 3.331 6.498 ( 0.293 3.318 0.000) 3.331 6.562 ( -0.228 -3.034 0.000) 3.042 6.562 ( 0.228 -3.034 0.000) 3.042 7.203 ( -0.022 1.267 0.000) 1.267 7.203 ( 0.022 1.267 0.000) 1.267 7.234 ( -0.003 -1.609 0.000) 1.609 7.234 ( 0.003 -1.609 0.000) 1.609 7.287 ( -0.110 0.160 0.000) 0.194 7.287 ( 0.110 0.160 0.000) 0.194 7.297 ( -0.096 -1.110 0.000) 1.114 7.297 ( 0.096 -1.110 0.000) 1.114 7.632 ( -0.047 1.436 0.000) 1.437 7.632 ( 0.047 1.436 0.000) 1.437 7.646 ( -0.109 0.170 0.000) 0.202 7.646 ( 0.109 0.170 0.000) 0.202 8.012 ( -0.300 1.215 0.000) 1.252 8.012 ( 0.300 1.215 0.000) 1.252 8.038 ( -0.413 -1.406 0.000) 1.465 8.038 ( 0.413 -1.406 0.000) 1.465 8.352 ( -1.071 1.652 0.000) 1.969 8.352 ( 1.071 1.652 0.000) 1.969 8.363 ( -0.427 0.556 0.000) 0.702 8.363 ( 0.427 0.556 0.000) 0.702 8.605 ( -0.145 0.619 0.000) 0.636 8.605 ( 0.145 0.619 0.000) 0.636 8.631 ( -0.872 -1.800 0.000) 2.000 8.631 ( 0.872 -1.800 0.000) 2.000 ======================= Grid point 55 (19/54) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.257 ( 0.000 0.000 10.752) 10.752 0.292 ( 0.000 0.000 11.986) 11.986 0.458 ( 0.000 0.000 20.119) 20.119 0.722 ( 0.000 0.000 -2.588) 2.588 0.898 ( 0.000 0.000 -6.685) 6.685 0.969 ( 0.000 0.000 0.452) 0.452 1.039 ( 0.000 0.000 -1.729) 1.729 1.112 ( 0.000 0.000 -8.453) 8.453 1.456 ( 0.000 0.000 -0.177) 0.177 1.472 ( 0.000 0.000 -1.120) 1.120 1.630 ( 0.000 0.000 2.175) 2.175 1.737 ( 0.000 0.000 5.237) 5.237 1.737 ( 0.000 0.000 -2.480) 2.480 2.004 ( 0.000 0.000 -4.955) 4.955 2.189 ( 0.000 0.000 3.794) 3.794 2.191 ( 0.000 0.000 1.977) 1.977 2.278 ( 0.000 0.000 -1.668) 1.668 2.356 ( 0.000 0.000 -2.977) 2.977 2.397 ( 0.000 0.000 1.686) 1.686 2.422 ( 0.000 0.000 1.282) 1.282 2.456 ( 0.000 0.000 -0.817) 0.817 2.467 ( 0.000 0.000 -0.084) 0.084 2.788 ( 0.000 0.000 0.153) 0.153 2.788 ( 0.000 0.000 0.132) 0.132 3.155 ( 0.000 0.000 0.072) 0.072 3.177 ( 0.000 0.000 -0.769) 0.769 3.235 ( 0.000 0.000 0.071) 0.071 3.256 ( 0.000 0.000 -0.883) 0.883 3.555 ( 0.000 0.000 0.727) 0.727 3.556 ( 0.000 0.000 0.476) 0.476 3.595 ( 0.000 0.000 3.787) 3.787 3.786 ( 0.000 0.000 -3.322) 3.322 4.032 ( 0.000 0.000 0.923) 0.923 4.121 ( 0.000 0.000 -1.993) 1.993 4.147 ( 0.000 0.000 1.951) 1.951 4.227 ( 0.000 0.000 -1.119) 1.119 5.262 ( 0.000 0.000 0.723) 0.723 5.301 ( 0.000 0.000 -0.695) 0.695 5.355 ( 0.000 0.000 0.146) 0.146 5.365 ( 0.000 0.000 -0.236) 0.236 5.493 ( 0.000 0.000 0.320) 0.320 5.506 ( 0.000 0.000 -0.149) 0.149 6.000 ( 0.000 0.000 0.231) 0.231 6.012 ( 0.000 0.000 -0.192) 0.192 6.583 ( 0.000 0.000 0.330) 0.330 6.603 ( 0.000 0.000 -0.397) 0.397 6.643 ( 0.000 0.000 0.313) 0.313 6.657 ( 0.000 0.000 -0.206) 0.206 6.864 ( 0.000 0.000 0.011) 0.011 6.868 ( 0.000 0.000 -0.091) 0.091 6.941 ( 0.000 0.000 0.997) 0.997 6.985 ( 0.000 0.000 -0.628) 0.628 7.126 ( 0.000 0.000 0.638) 0.638 7.182 ( 0.000 0.000 -1.619) 1.619 7.314 ( 0.000 0.000 1.692) 1.692 7.381 ( 0.000 0.000 -0.994) 0.994 7.447 ( 0.000 0.000 0.108) 0.108 7.459 ( 0.000 0.000 -0.337) 0.337 7.740 ( 0.000 0.000 0.411) 0.411 7.760 ( 0.000 0.000 -0.302) 0.302 7.792 ( 0.000 0.000 0.252) 0.252 7.808 ( 0.000 0.000 -0.354) 0.354 8.135 ( 0.000 0.000 0.136) 0.136 8.143 ( 0.000 0.000 -0.161) 0.161 8.194 ( 0.000 0.000 0.133) 0.133 8.202 ( 0.000 0.000 -0.168) 0.168 8.246 ( 0.000 0.000 0.152) 0.152 8.256 ( 0.000 0.000 -0.196) 0.196 8.438 ( 0.000 0.000 0.264) 0.264 8.452 ( 0.000 0.000 -0.241) 0.241 9.357 ( 0.000 0.000 0.758) 0.758 9.398 ( 0.000 0.000 -0.741) 0.741 ======================= Grid point 56 (20/54) ======================= q-point: ( 0.10 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.276 ( 4.975 0.000 10.068) 11.230 0.609 ( 23.838 0.000 4.981) 24.353 0.784 ( 24.712 0.000 3.467) 24.954 0.899 ( -1.977 0.000 -12.024) 12.186 0.922 ( 13.372 0.000 1.459) 13.451 0.962 ( -0.243 0.000 -0.353) 0.428 1.129 ( 9.680 0.000 -0.486) 9.692 1.232 ( 12.450 0.000 -0.263) 12.453 1.459 ( 0.742 0.000 -0.056) 0.744 1.495 ( 2.552 0.000 -1.758) 3.099 1.620 ( -0.423 0.000 2.022) 2.066 1.696 ( -3.736 0.000 -1.314) 3.960 1.785 ( 3.854 0.000 4.170) 5.679 2.013 ( -0.996 0.000 -4.030) 4.151 2.116 ( -6.182 0.000 2.980) 6.862 2.225 ( -7.106 0.000 -1.369) 7.236 2.266 ( -8.294 0.000 1.476) 8.424 2.268 ( 4.483 0.000 -0.237) 4.490 2.302 ( 0.557 0.000 -0.541) 0.777 2.346 ( -7.360 0.000 -1.748) 7.565 2.555 ( 7.761 0.000 0.964) 7.821 2.589 ( 6.711 0.000 -0.388) 6.722 2.755 ( -6.087 0.000 -0.130) 6.088 2.773 ( -4.678 0.000 -0.314) 4.688 3.018 ( -4.031 0.000 0.098) 4.032 3.037 ( -3.883 0.000 -0.710) 3.948 3.378 ( 7.376 0.000 0.098) 7.376 3.421 ( 7.827 0.000 -2.203) 8.131 3.456 ( -6.849 0.000 1.662) 7.048 3.497 ( -5.930 0.000 0.113) 5.931 3.655 ( 3.236 0.000 3.022) 4.428 3.788 ( 0.352 0.000 -2.356) 2.383 4.021 ( -1.146 0.000 0.733) 1.360 4.106 ( -1.521 0.000 -2.101) 2.594 4.145 ( -0.289 0.000 1.536) 1.563 4.201 ( -2.471 0.000 -0.604) 2.543 5.304 ( 4.040 0.000 0.413) 4.061 5.328 ( 2.495 0.000 -0.477) 2.540 5.402 ( 3.928 0.000 0.389) 3.947 5.404 ( 4.682 0.000 0.040) 4.682 5.469 ( -3.470 0.000 0.192) 3.475 5.477 ( -1.335 0.000 -0.101) 1.339 5.961 ( -4.003 0.000 0.125) 4.005 5.967 ( -4.530 0.000 -0.109) 4.531 6.557 ( -2.288 0.000 0.306) 2.308 6.571 ( -2.854 0.000 -0.233) 2.864 6.633 ( -0.688 0.000 0.179) 0.710 6.644 ( -0.963 0.000 -0.239) 0.993 6.900 ( 3.172 0.000 0.252) 3.182 6.910 ( 3.817 0.000 -0.184) 3.822 7.023 ( 3.429 0.000 -0.406) 3.453 7.030 ( 4.558 0.000 -1.693) 4.862 7.135 ( 0.943 0.000 0.747) 1.203 7.195 ( 0.831 0.000 -1.444) 1.666 7.408 ( 2.144 0.000 -1.876) 2.849 7.408 ( 2.251 0.000 -0.753) 2.374 7.433 ( -2.005 0.000 -0.129) 2.009 7.437 ( 2.365 0.000 -2.101) 3.164 7.737 ( -0.374 0.000 0.237) 0.442 7.750 ( -0.991 0.000 -0.247) 1.021 7.828 ( 3.260 0.000 0.308) 3.274 7.845 ( 3.259 0.000 -0.314) 3.274 8.134 ( -0.149 0.000 0.120) 0.191 8.141 ( -0.277 0.000 -0.110) 0.298 8.192 ( 0.428 0.000 0.069) 0.433 8.202 ( 0.818 0.000 -0.546) 0.984 8.300 ( 3.811 0.000 -0.019) 3.811 8.300 ( 4.300 0.000 -0.027) 4.300 8.454 ( 1.461 0.000 0.142) 1.467 8.461 ( 0.881 0.000 -0.143) 0.892 9.269 ( -8.613 0.000 0.539) 8.629 9.277 ( -10.212 0.000 1.197) 10.282 ======================= Grid point 57 (21/54) ======================= q-point: ( 0.20 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.506 ( 15.098 0.000 -0.927) 15.126 0.827 ( -4.120 0.000 -10.545) 11.321 0.968 ( 1.833 0.000 2.480) 3.084 1.034 ( 16.867 0.000 2.097) 16.997 1.102 ( 6.172 0.000 -2.717) 6.743 1.209 ( 14.730 0.000 -3.922) 15.243 1.416 ( 15.352 0.000 4.703) 16.057 1.509 ( 5.573 0.000 0.437) 5.590 1.516 ( 13.770 0.000 1.889) 13.899 1.573 ( 5.051 0.000 -2.455) 5.616 1.618 ( -2.770 0.000 1.190) 3.015 1.633 ( 2.159 0.000 0.683) 2.265 1.849 ( 1.678 0.000 1.824) 2.479 1.915 ( -8.034 0.000 1.272) 8.134 1.999 ( -6.012 0.000 -0.248) 6.017 2.089 ( -7.451 0.000 -2.371) 7.819 2.142 ( -3.018 0.000 -0.447) 3.051 2.147 ( -8.814 0.000 0.239) 8.817 2.290 ( -5.903 0.000 1.522) 6.096 2.314 ( -3.442 0.000 0.158) 3.446 2.622 ( -0.219 0.000 -0.161) 0.272 2.637 ( -3.028 0.000 -0.568) 3.081 2.707 ( 5.321 0.000 0.123) 5.322 2.714 ( 7.668 0.000 -0.043) 7.668 3.041 ( 3.995 0.000 0.329) 4.008 3.063 ( 3.988 0.000 -0.458) 4.014 3.293 ( -9.234 0.000 1.136) 9.303 3.326 ( -10.359 0.000 -0.129) 10.360 3.503 ( 4.859 0.000 0.119) 4.861 3.535 ( 3.865 0.000 -1.868) 4.292 3.710 ( 2.274 0.000 3.354) 4.052 3.806 ( 1.614 0.000 -1.071) 1.937 3.985 ( -2.566 0.000 0.410) 2.599 4.061 ( -3.057 0.000 -2.331) 3.844 4.135 ( -0.719 0.000 0.346) 0.798 4.137 ( -3.859 0.000 0.483) 3.889 5.351 ( -3.702 0.000 0.112) 3.704 5.355 ( -1.441 0.000 -0.062) 1.442 5.434 ( 4.479 0.000 0.592) 4.518 5.474 ( 3.123 0.000 -0.896) 3.249 5.512 ( 6.074 0.000 0.450) 6.090 5.522 ( 6.595 0.000 -0.071) 6.595 5.839 ( -8.327 0.000 0.124) 8.328 5.846 ( -7.470 0.000 -0.157) 7.472 6.507 ( -2.512 0.000 0.028) 2.513 6.508 ( -3.241 0.000 0.001) 3.241 6.625 ( -0.101 0.000 -0.001) 0.101 6.627 ( -0.643 0.000 -0.077) 0.648 6.979 ( 4.673 0.000 0.428) 4.693 7.000 ( 4.996 0.000 -0.365) 5.009 7.100 ( 4.102 0.000 -0.286) 4.112 7.106 ( 3.616 0.000 -0.552) 3.658 7.162 ( 1.785 0.000 0.834) 1.970 7.214 ( 1.079 0.000 -1.035) 1.495 7.379 ( -1.832 0.000 0.010) 1.832 7.381 ( -2.226 0.000 -0.056) 2.227 7.472 ( 3.203 0.000 -0.101) 3.205 7.509 ( 2.513 0.000 -2.326) 3.424 7.720 ( -2.054 0.000 0.002) 2.054 7.722 ( -1.229 0.000 -0.070) 1.231 7.901 ( 3.798 0.000 0.308) 3.811 7.916 ( 3.602 0.000 -0.241) 3.610 8.126 ( -0.729 0.000 0.067) 0.732 8.129 ( -0.949 0.000 -0.042) 0.950 8.219 ( 2.234 0.000 0.150) 2.239 8.236 ( 2.410 0.000 -0.624) 2.489 8.390 ( 5.092 0.000 0.118) 5.093 8.398 ( 5.465 0.000 -0.196) 5.468 8.481 ( 0.860 0.000 0.105) 0.866 8.487 ( 1.611 0.000 -0.109) 1.614 9.035 ( -13.746 0.000 0.712) 13.764 9.042 ( -13.514 0.000 0.178) 13.515 ======================= Grid point 58 (22/54) ======================= q-point: ( 0.30 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.772 ( -0.729 0.000 -4.467) 4.526 0.795 ( 13.317 0.000 -5.047) 14.241 1.012 ( 3.054 0.000 2.910) 4.218 1.182 ( 1.901 0.000 -3.425) 3.917 1.266 ( 6.443 0.000 0.693) 6.480 1.318 ( -2.045 0.000 -1.497) 2.534 1.562 ( -2.726 0.000 0.877) 2.863 1.570 ( 3.860 0.000 2.509) 4.604 1.651 ( -0.422 0.000 -2.250) 2.289 1.685 ( 0.219 0.000 2.864) 2.872 1.687 ( 1.858 0.000 -1.385) 2.318 1.696 ( 3.139 0.000 1.704) 3.571 1.832 ( 5.190 0.000 0.871) 5.262 1.835 ( -1.708 0.000 0.488) 1.777 1.890 ( -4.839 0.000 -0.543) 4.869 1.891 ( -6.401 0.000 -0.627) 6.432 2.033 ( -9.138 0.000 1.148) 9.209 2.116 ( -1.153 0.000 -2.189) 2.474 2.193 ( -1.117 0.000 1.177) 1.623 2.215 ( 4.216 0.000 -0.220) 4.222 2.724 ( 9.027 0.000 0.760) 9.059 2.773 ( 11.269 0.000 -0.877) 11.303 2.792 ( 3.242 0.000 0.713) 3.320 2.840 ( 4.235 0.000 -0.898) 4.329 3.103 ( -7.405 0.000 0.682) 7.436 3.110 ( -9.266 0.000 0.572) 9.283 3.136 ( 4.332 0.000 0.478) 4.358 3.155 ( 3.539 0.000 -0.045) 3.539 3.578 ( 2.879 0.000 -0.025) 2.879 3.589 ( 1.925 0.000 -0.975) 2.157 3.748 ( 1.868 0.000 3.664) 4.113 3.853 ( 3.164 0.000 -0.788) 3.261 3.919 ( -4.107 0.000 0.399) 4.126 3.988 ( -4.194 0.000 -2.184) 4.729 4.054 ( -4.533 0.000 1.242) 4.700 4.115 ( -1.389 0.000 -1.119) 1.784 5.260 ( -3.959 0.000 0.620) 4.008 5.293 ( -3.638 0.000 -0.586) 3.685 5.538 ( 3.537 0.000 0.293) 3.549 5.559 ( 4.029 0.000 -0.472) 4.057 5.633 ( 5.729 0.000 0.329) 5.738 5.647 ( 5.671 0.000 -0.211) 5.675 5.661 ( -8.152 0.000 0.298) 8.158 5.680 ( -8.655 0.000 -0.401) 8.665 6.452 ( -2.294 0.000 0.193) 2.302 6.463 ( -1.899 0.000 -0.217) 1.911 6.621 ( -0.023 0.000 0.111) 0.113 6.627 ( 0.239 0.000 -0.131) 0.272 7.077 ( 5.072 0.000 0.368) 5.085 7.097 ( 4.540 0.000 -0.351) 4.554 7.175 ( 3.298 0.000 -0.290) 3.310 7.175 ( 3.471 0.000 -0.393) 3.493 7.203 ( 2.272 0.000 0.601) 2.350 7.235 ( 1.016 0.000 -0.603) 1.182 7.352 ( -0.548 0.000 0.216) 0.589 7.356 ( -0.375 0.000 0.063) 0.380 7.527 ( 2.220 0.000 0.055) 2.220 7.544 ( 1.381 0.000 -0.726) 1.560 7.674 ( -2.499 0.000 0.260) 2.512 7.690 ( -1.962 0.000 -0.331) 1.990 7.966 ( 2.569 0.000 0.215) 2.578 7.975 ( 2.125 0.000 -0.095) 2.127 8.102 ( -1.709 0.000 0.042) 1.709 8.105 ( -1.408 0.000 -0.044) 1.409 8.271 ( 2.764 0.000 0.223) 2.773 8.287 ( 2.489 0.000 -0.385) 2.518 8.468 ( -2.065 0.000 0.087) 2.067 8.485 ( -1.594 0.000 -0.537) 1.682 8.494 ( 4.111 0.000 0.392) 4.129 8.508 ( 3.870 0.000 -0.084) 3.871 8.781 ( -10.163 0.000 0.275) 10.167 8.790 ( -10.331 0.000 -0.052) 10.331 ======================= Grid point 59 (23/54) ======================= q-point: ( 0.40 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.813 ( 4.905 0.000 0.709) 4.956 1.001 ( 6.604 0.000 -5.112) 8.352 1.080 ( 3.395 0.000 2.353) 4.130 1.145 ( -5.427 0.000 0.130) 5.429 1.270 ( -0.649 0.000 0.124) 0.661 1.317 ( -0.235 0.000 -1.011) 1.038 1.400 ( -9.169 0.000 -0.110) 9.170 1.453 ( -12.235 0.000 -0.984) 12.274 1.615 ( 0.629 0.000 -0.198) 0.659 1.673 ( -2.400 0.000 -3.133) 3.947 1.726 ( 3.633 0.000 2.825) 4.602 1.768 ( 2.219 0.000 0.601) 2.299 1.816 ( 1.185 0.000 1.598) 1.989 1.821 ( -1.554 0.000 -0.519) 1.638 1.863 ( -2.824 0.000 1.559) 3.226 1.869 ( -1.922 0.000 -0.181) 1.931 1.992 ( 3.339 0.000 0.550) 3.384 2.036 ( -1.691 0.000 -0.919) 1.925 2.332 ( 9.070 0.000 -0.296) 9.075 2.353 ( 7.784 0.000 -1.045) 7.854 2.778 ( -4.766 0.000 0.058) 4.767 2.801 ( -6.580 0.000 -1.248) 6.697 2.899 ( 5.229 0.000 -0.340) 5.240 2.925 ( 1.772 0.000 -1.973) 2.652 3.011 ( 1.017 0.000 2.796) 2.975 3.042 ( 2.526 0.000 1.870) 3.143 3.254 ( 6.548 0.000 0.347) 6.557 3.266 ( 7.081 0.000 -0.098) 7.082 3.619 ( 1.259 0.000 -0.376) 1.314 3.619 ( 1.384 0.000 -0.083) 1.386 3.792 ( 2.747 0.000 3.449) 4.410 3.832 ( -4.086 0.000 0.642) 4.136 3.891 ( -3.996 0.000 -1.522) 4.276 3.931 ( 1.869 0.000 -1.844) 2.626 3.962 ( -3.701 0.000 2.198) 4.305 4.078 ( -2.491 0.000 -1.978) 3.181 5.221 ( 0.231 0.000 0.284) 0.366 5.240 ( -1.290 0.000 -0.397) 1.349 5.439 ( -8.210 0.000 0.650) 8.236 5.478 ( -8.693 0.000 -0.753) 8.726 5.656 ( 2.796 0.000 -0.011) 2.796 5.656 ( 2.847 0.000 -0.038) 2.847 5.725 ( 3.426 0.000 0.197) 3.432 5.734 ( 3.030 0.000 -0.163) 3.035 6.421 ( -0.846 0.000 0.221) 0.874 6.433 ( -1.187 0.000 -0.218) 1.207 6.624 ( 0.260 0.000 0.120) 0.287 6.631 ( 0.049 0.000 -0.135) 0.144 7.161 ( 2.884 0.000 0.056) 2.885 7.165 ( 2.167 0.000 -0.084) 2.168 7.230 ( 2.023 0.000 -0.432) 2.069 7.232 ( 1.879 0.000 -0.515) 1.948 7.251 ( 2.755 0.000 0.122) 2.758 7.259 ( 1.808 0.000 -0.167) 1.815 7.358 ( 0.820 0.000 0.443) 0.933 7.361 ( 0.567 0.000 0.333) 0.657 7.561 ( 1.377 0.000 0.131) 1.384 7.570 ( 1.379 0.000 -0.217) 1.395 7.627 ( -2.110 0.000 0.334) 2.137 7.648 ( -2.195 0.000 -0.415) 2.234 7.992 ( -0.156 0.000 0.156) 0.221 7.993 ( -0.305 0.000 0.112) 0.325 8.073 ( -0.933 0.000 -0.006) 0.933 8.077 ( -1.129 0.000 -0.170) 1.142 8.318 ( 1.742 0.000 0.161) 1.749 8.327 ( 1.392 0.000 -0.141) 1.399 8.359 ( -6.434 0.000 0.158) 6.436 8.368 ( -7.107 0.000 -0.193) 7.109 8.573 ( 3.113 0.000 0.153) 3.117 8.583 ( 2.728 0.000 -0.208) 2.736 8.683 ( -1.307 0.000 -0.022) 1.307 8.683 ( -1.585 0.000 -0.031) 1.585 ======================= Grid point 60 (24/54) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.949 ( -7.859 0.000 2.348) 8.203 0.949 ( 7.859 0.000 2.348) 8.203 1.119 ( -0.107 0.000 -0.706) 0.714 1.119 ( 0.107 0.000 -0.706) 0.714 1.285 ( -1.285 0.000 -1.712) 2.140 1.285 ( 1.285 0.000 -1.712) 2.140 1.310 ( -0.076 0.000 -0.280) 0.290 1.310 ( 0.076 0.000 -0.280) 0.290 1.628 ( -0.195 0.000 -2.899) 2.905 1.628 ( 0.195 0.000 -2.899) 2.905 1.787 ( -1.667 0.000 2.123) 2.700 1.787 ( 1.667 0.000 2.123) 2.700 1.813 ( -0.074 0.000 0.563) 0.567 1.813 ( 0.074 0.000 0.563) 0.567 1.836 ( -0.000 0.000 1.406) 1.406 1.836 ( 0.000 0.000 1.406) 1.406 2.030 ( -0.295 0.000 -0.714) 0.773 2.030 ( 0.295 0.000 -0.714) 0.773 2.450 ( -0.115 0.000 -0.761) 0.770 2.450 ( 0.115 0.000 -0.761) 0.770 2.698 ( -0.081 0.000 -0.565) 0.571 2.698 ( 0.081 0.000 -0.565) 0.571 2.940 ( -0.001 0.000 -1.085) 1.085 2.940 ( 0.001 0.000 -1.085) 1.085 3.057 ( -1.602 0.000 2.123) 2.659 3.057 ( 1.602 0.000 2.123) 2.659 3.347 ( -0.279 0.000 0.439) 0.520 3.347 ( 0.279 0.000 0.439) 0.520 3.635 ( -0.001 0.000 -0.589) 0.589 3.635 ( 0.001 0.000 -0.589) 0.589 3.806 ( -1.411 0.000 -0.502) 1.497 3.806 ( 1.411 0.000 -0.502) 1.497 3.862 ( -2.241 0.000 2.891) 3.658 3.862 ( 2.241 0.000 2.891) 3.658 4.016 ( -2.571 0.000 -1.825) 3.153 4.016 ( 2.571 0.000 -1.825) 3.153 5.242 ( -0.011 0.000 -0.004) 0.012 5.242 ( 0.011 0.000 -0.004) 0.012 5.352 ( -1.710 0.000 -0.114) 1.714 5.352 ( 1.710 0.000 -0.114) 1.714 5.686 ( -0.004 0.000 -0.025) 0.026 5.686 ( 0.004 0.000 -0.025) 0.026 5.762 ( -0.221 0.000 0.016) 0.222 5.762 ( 0.221 0.000 0.016) 0.222 6.417 ( -0.347 0.000 0.022) 0.348 6.417 ( 0.347 0.000 0.022) 0.348 6.629 ( -0.181 0.000 -0.019) 0.182 6.629 ( 0.181 0.000 -0.019) 0.182 7.185 ( -0.001 0.000 -0.005) 0.005 7.185 ( 0.001 0.000 -0.005) 0.005 7.250 ( -0.000 0.000 -0.681) 0.681 7.250 ( 0.000 0.000 -0.681) 0.681 7.287 ( -0.009 0.000 0.039) 0.040 7.287 ( 0.009 0.000 0.039) 0.040 7.367 ( -0.000 0.000 0.537) 0.537 7.367 ( 0.000 0.000 0.537) 0.537 7.586 ( -1.038 0.000 0.238) 1.065 7.586 ( 1.038 0.000 0.238) 1.065 7.609 ( -1.346 0.000 -0.270) 1.372 7.609 ( 1.346 0.000 -0.270) 1.372 7.982 ( -0.005 0.000 0.223) 0.223 7.982 ( 0.005 0.000 0.223) 0.223 8.066 ( -0.010 0.000 -0.198) 0.198 8.066 ( 0.010 0.000 -0.198) 0.198 8.288 ( -0.113 0.000 -0.060) 0.128 8.288 ( 0.113 0.000 -0.060) 0.128 8.340 ( -0.052 0.000 0.103) 0.115 8.340 ( 0.052 0.000 0.103) 0.115 8.607 ( -0.206 0.000 -0.029) 0.208 8.607 ( 0.206 0.000 -0.029) 0.208 8.674 ( -0.012 0.000 -0.051) 0.052 8.674 ( 0.012 0.000 -0.051) 0.052 ======================= Grid point 66 (25/54) ======================= q-point: ( 0.00 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.361 ( 0.000 7.579 9.913) 12.478 0.618 ( 0.000 22.950 5.556) 23.613 0.798 ( 0.000 25.959 6.849) 26.847 0.861 ( 0.000 7.890 -4.908) 9.292 0.975 ( 0.000 -5.035 -3.029) 5.876 0.985 ( 0.000 1.831 -2.416) 3.032 1.068 ( 0.000 12.641 -5.677) 13.858 1.140 ( 0.000 5.183 -2.855) 5.917 1.451 ( 0.000 0.643 1.696) 1.814 1.526 ( 0.000 4.565 -1.545) 4.819 1.613 ( 0.000 -1.078 1.547) 1.886 1.685 ( 0.000 -3.418 -2.430) 4.194 1.837 ( 0.000 5.384 3.379) 6.357 2.024 ( 0.000 0.595 -4.032) 4.076 2.078 ( 0.000 -6.729 3.161) 7.435 2.179 ( 0.000 -2.694 0.420) 2.727 2.261 ( 0.000 -5.400 -1.260) 5.545 2.283 ( 0.000 -2.143 -0.473) 2.195 2.358 ( 0.000 -5.121 0.776) 5.179 2.371 ( 0.000 -3.210 -0.138) 3.213 2.511 ( 0.000 7.082 2.323) 7.453 2.615 ( 0.000 7.600 -1.514) 7.749 2.786 ( 0.000 0.311 0.387) 0.496 2.795 ( 0.000 0.995 -0.009) 0.995 3.041 ( 0.000 -11.480 -0.047) 11.480 3.048 ( 0.000 -8.271 -0.355) 8.278 3.150 ( 0.000 -7.624 0.358) 7.633 3.165 ( 0.000 -7.995 -0.239) 7.999 3.598 ( 0.000 4.006 -0.325) 4.019 3.599 ( 0.000 3.528 0.128) 3.530 3.684 ( 0.000 5.492 2.536) 6.049 3.814 ( 0.000 1.590 -2.346) 2.834 4.048 ( 0.000 1.624 0.630) 1.742 4.114 ( 0.000 -0.609 -1.467) 1.588 4.139 ( 0.000 -0.712 1.787) 1.923 4.210 ( 0.000 -1.689 -1.043) 1.985 5.226 ( 0.000 -1.099 1.191) 1.621 5.287 ( 0.000 0.527 -1.100) 1.220 5.457 ( 0.000 2.795 0.192) 2.801 5.458 ( 0.000 0.626 0.259) 0.677 5.465 ( 0.000 5.541 -0.050) 5.541 5.468 ( 0.000 0.151 -0.070) 0.167 5.952 ( 0.000 -4.765 0.212) 4.770 5.962 ( 0.000 -4.938 -0.126) 4.940 6.588 ( 0.000 0.497 0.411) 0.645 6.608 ( 0.000 0.461 -0.377) 0.595 6.635 ( 0.000 -0.703 0.328) 0.776 6.650 ( 0.000 -0.565 -0.256) 0.620 6.878 ( 0.000 1.321 -0.082) 1.324 6.886 ( 0.000 1.049 -0.468) 1.149 6.939 ( 0.000 -0.185 0.902) 0.921 6.977 ( 0.000 -0.850 -0.505) 0.989 7.224 ( 0.000 3.676 -1.115) 3.841 7.274 ( 0.000 7.248 -5.721) 9.234 7.331 ( 0.000 1.686 1.562) 2.298 7.388 ( 0.000 0.555 -0.820) 0.991 7.445 ( 0.000 0.085 0.015) 0.086 7.457 ( 0.000 -0.143 -0.438) 0.461 7.646 ( 0.000 -5.587 0.077) 5.588 7.647 ( 0.000 -6.661 0.024) 6.661 7.888 ( 0.000 5.783 0.387) 5.796 7.913 ( 0.000 5.984 -0.634) 6.017 8.124 ( 0.000 -1.162 0.053) 1.163 8.127 ( 0.000 -1.606 -0.060) 1.607 8.195 ( 0.000 0.035 0.056) 0.066 8.203 ( 0.000 0.039 -0.261) 0.263 8.222 ( 0.000 -1.111 -0.375) 1.173 8.224 ( 0.000 -1.814 -0.142) 1.820 8.550 ( 0.000 9.718 0.271) 9.722 8.577 ( 0.000 9.668 -1.446) 9.776 9.271 ( 0.000 -8.343 0.585) 8.364 9.281 ( 0.000 -9.772 1.139) 9.838 ======================= Grid point 67 (26/54) ======================= q-point: ( 0.10 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.426 ( 2.458 11.649 6.730) 13.676 0.548 ( 12.348 7.749 5.383) 15.540 0.885 ( 3.538 4.937 -3.783) 7.156 0.937 ( -3.439 -0.204 -10.719) 11.259 0.969 ( 0.250 0.286 -1.657) 1.700 1.023 ( 5.880 -1.958 -1.258) 6.324 1.160 ( 18.423 15.282 5.510) 24.562 1.383 ( 12.436 7.719 -1.629) 14.727 1.469 ( 2.490 4.496 0.731) 5.191 1.546 ( 1.492 0.346 -0.370) 1.576 1.618 ( 0.751 0.427 1.301) 1.562 1.666 ( -1.484 -1.896 -1.330) 2.751 1.826 ( -0.526 3.507 3.023) 4.660 1.975 ( -4.857 -5.766 0.709) 7.572 1.994 ( -5.381 -6.196 -1.615) 8.364 2.156 ( -6.566 -3.708 -0.396) 7.551 2.197 ( -3.195 -1.164 0.644) 3.461 2.297 ( 1.509 -0.559 -1.119) 1.960 2.324 ( -1.888 -1.780 0.939) 2.759 2.363 ( -2.178 -0.278 -0.261) 2.211 2.605 ( 8.024 3.768 1.020) 8.923 2.652 ( 4.260 3.918 -0.549) 5.814 2.743 ( -8.664 -1.590 0.294) 8.813 2.772 ( -5.950 0.065 -0.283) 5.957 2.929 ( 0.482 -4.295 -0.180) 4.326 2.941 ( -1.424 -6.290 0.145) 6.451 3.299 ( 8.732 -6.553 -0.288) 10.922 3.349 ( 9.853 -7.297 -0.141) 12.262 3.535 ( -4.494 6.167 0.369) 7.640 3.592 ( -3.415 6.273 -0.262) 7.147 3.675 ( 0.299 2.358 1.978) 3.092 3.814 ( -0.146 1.215 -1.589) 2.006 4.035 ( -1.328 1.510 0.461) 2.063 4.100 ( -1.279 -0.489 -1.228) 1.840 4.136 ( -0.543 -0.759 0.951) 1.333 4.190 ( -1.910 -1.270 -0.401) 2.329 5.264 ( 3.762 -1.679 0.805) 4.198 5.315 ( 2.614 -0.212 -0.782) 2.737 5.425 ( -2.841 -3.542 0.410) 4.559 5.442 ( -1.431 -1.034 -0.169) 1.773 5.488 ( 2.554 6.284 -0.247) 6.788 5.503 ( 2.961 5.895 0.222) 6.600 5.917 ( -3.582 -4.338 0.100) 5.627 5.923 ( -3.896 -4.331 -0.047) 5.826 6.565 ( -2.034 0.775 0.264) 2.192 6.579 ( -2.570 0.771 -0.223) 2.692 6.625 ( -0.738 -0.751 0.193) 1.071 6.637 ( -1.090 -0.659 -0.222) 1.293 6.912 ( 3.116 1.169 0.030) 3.328 6.921 ( 3.592 1.015 -0.162) 3.736 6.992 ( 4.016 -1.702 -0.074) 4.363 7.014 ( 3.514 -1.007 -0.201) 3.661 7.190 ( -1.794 3.257 -1.017) 3.854 7.240 ( -0.796 3.683 -0.307) 3.780 7.376 ( -0.626 -1.950 -1.033) 2.294 7.409 ( -1.464 -1.552 0.008) 2.134 7.446 ( 1.820 2.244 -0.285) 2.903 7.469 ( 3.719 2.192 -2.481) 4.979 7.660 ( 1.372 -5.032 -0.252) 5.221 7.676 ( 1.856 -4.996 0.289) 5.337 7.902 ( 1.301 5.209 0.219) 5.373 7.927 ( 1.268 5.295 -0.426) 5.461 8.122 ( -0.190 -1.269 -0.060) 1.285 8.127 ( -0.095 -1.349 0.028) 1.353 8.195 ( 0.533 0.190 -0.051) 0.568 8.208 ( 0.937 0.464 -0.525) 1.170 8.257 ( 2.881 -2.634 0.019) 3.904 8.263 ( 3.264 -2.044 -0.249) 3.859 8.560 ( 0.897 8.923 0.085) 8.968 8.576 ( 0.211 9.108 -0.508) 9.125 9.191 ( -7.801 -7.481 0.622) 10.826 9.200 ( -7.620 -7.257 0.855) 10.557 ======================= Grid point 68 (27/54) ======================= q-point: ( 0.20 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.600 ( 13.079 8.510 -1.693) 15.695 0.839 ( -3.224 1.419 -8.937) 9.606 0.910 ( 18.449 -5.794 2.374) 19.483 0.966 ( 3.432 -0.191 0.373) 3.458 1.084 ( 7.829 -2.144 -0.979) 8.177 1.179 ( 10.803 -4.737 -3.583) 12.328 1.429 ( 7.538 2.870 1.952) 8.299 1.486 ( 2.788 -0.316 -1.432) 3.150 1.530 ( -1.155 -6.185 0.309) 6.300 1.595 ( 3.534 -0.613 -0.553) 3.629 1.637 ( -1.059 -0.513 2.861) 3.094 1.651 ( -0.484 -3.700 1.738) 4.116 1.818 ( 0.539 3.484 1.133) 3.703 1.877 ( -3.651 -0.195 -0.861) 3.756 1.950 ( 2.879 1.008 1.630) 3.458 2.039 ( -4.982 -2.002 -0.996) 5.461 2.151 ( -0.617 1.325 -0.193) 1.475 2.182 ( -8.393 0.259 -0.143) 8.398 2.310 ( -3.494 -0.016 0.079) 3.495 2.324 ( -5.770 -0.439 0.256) 5.793 2.585 ( -3.477 -1.410 0.314) 3.765 2.612 ( -4.250 -0.987 -0.234) 4.369 2.751 ( 5.758 -0.426 -0.552) 5.800 2.787 ( 8.209 0.998 0.784) 8.306 2.985 ( 3.610 0.390 0.018) 3.632 3.007 ( 4.533 2.056 0.433) 4.996 3.399 ( -3.290 4.411 -0.427) 5.519 3.455 ( -1.856 4.228 0.640) 4.661 3.468 ( 0.004 1.669 0.609) 1.777 3.525 ( 3.189 0.204 -0.871) 3.312 3.692 ( 1.072 -0.878 1.638) 2.145 3.812 ( 0.051 -0.315 -0.590) 0.671 3.995 ( -2.610 1.373 0.313) 2.966 4.065 ( -2.389 0.260 -1.515) 2.840 4.114 ( -1.735 -1.102 -0.080) 2.057 4.143 ( -2.561 -0.413 0.596) 2.662 5.336 ( -1.654 -1.242 0.249) 2.083 5.352 ( 0.007 -0.284 -0.354) 0.454 5.386 ( 3.300 -2.965 0.765) 4.502 5.436 ( 2.696 -2.779 -0.667) 3.929 5.558 ( 4.239 3.944 -0.211) 5.793 5.574 ( 4.092 3.468 0.202) 5.368 5.811 ( -7.180 -2.718 0.069) 7.678 5.817 ( -6.569 -2.882 -0.076) 7.174 6.519 ( -2.517 1.226 -0.066) 2.800 6.523 ( -2.664 1.380 0.055) 3.000 6.614 ( -0.317 -1.035 -0.007) 1.083 6.617 ( -0.817 -0.973 -0.061) 1.272 6.991 ( 4.656 1.118 0.121) 4.790 7.010 ( 5.051 0.963 -0.140) 5.143 7.073 ( 4.135 -1.767 -0.452) 4.519 7.096 ( 4.403 -0.977 0.096) 4.511 7.179 ( 0.565 1.307 0.038) 1.425 7.235 ( 0.190 1.827 -0.353) 1.870 7.339 ( -2.068 -2.972 -0.440) 3.647 7.366 ( -1.987 -1.727 0.384) 2.661 7.502 ( 3.080 2.571 -0.001) 4.012 7.536 ( 2.450 2.138 -1.709) 3.673 7.679 ( 0.207 -2.937 -0.351) 2.965 7.699 ( 0.221 -2.587 0.344) 2.619 7.935 ( 2.027 3.204 0.008) 3.791 7.959 ( 1.894 3.406 -0.075) 3.898 8.113 ( -0.794 -1.311 -0.117) 1.537 8.120 ( -0.681 -1.029 0.108) 1.239 8.221 ( 2.057 0.179 0.182) 2.073 8.241 ( 2.215 0.459 -0.658) 2.356 8.324 ( 3.690 -3.858 0.068) 5.339 8.335 ( 3.719 -3.511 -0.218) 5.119 8.578 ( 0.885 7.126 -0.295) 7.187 8.594 ( 1.348 7.517 0.259) 7.641 8.991 ( -11.763 -4.261 0.295) 12.515 9.004 ( -11.587 -3.880 0.384) 12.226 ======================= Grid point 69 (28/54) ======================= q-point: ( 0.30 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.799 ( -0.238 2.649 -3.624) 4.495 0.854 ( 11.279 5.179 -5.295) 13.494 1.002 ( 3.182 -1.133 1.975) 3.913 1.174 ( 1.948 -1.263 -2.320) 3.282 1.250 ( 10.674 -1.370 0.865) 10.796 1.320 ( -0.145 0.082 -2.423) 2.429 1.472 ( -2.607 -6.614 0.068) 7.109 1.543 ( 4.815 -6.273 0.253) 7.912 1.569 ( -2.654 -9.208 -0.004) 9.582 1.599 ( 2.479 -0.741 3.842) 4.632 1.604 ( 6.356 -4.179 -0.023) 7.607 1.674 ( 1.489 -1.681 0.517) 2.304 1.835 ( -0.201 3.056 -1.428) 3.379 1.879 ( 1.730 3.181 -0.175) 3.625 1.937 ( -2.056 1.467 1.710) 3.050 2.009 ( -3.402 1.322 -1.489) 3.942 2.056 ( -6.952 6.417 0.479) 9.473 2.150 ( -4.712 1.849 0.474) 5.084 2.157 ( -1.366 -1.515 1.051) 2.295 2.226 ( 1.928 0.541 -0.909) 2.199 2.607 ( 4.607 -5.277 -0.160) 7.007 2.655 ( 4.973 -4.955 0.173) 7.023 2.831 ( 1.451 -6.300 -1.132) 6.563 2.906 ( 1.871 -8.152 1.416) 8.482 3.015 ( -1.011 9.065 -0.050) 9.121 3.076 ( 2.199 8.562 0.759) 8.873 3.326 ( -0.215 10.110 0.225) 10.115 3.361 ( -2.462 10.571 0.351) 10.859 3.526 ( 2.312 -3.395 -0.818) 4.188 3.602 ( 3.026 -0.958 0.832) 3.281 3.709 ( 0.503 -3.453 2.059) 4.052 3.809 ( -0.861 -3.627 -0.328) 3.743 3.948 ( -1.525 2.284 0.110) 2.748 4.005 ( -3.635 1.287 -1.651) 4.195 4.057 ( -3.972 0.208 0.953) 4.090 4.104 ( -1.478 -1.094 -0.836) 2.020 5.279 ( -2.199 1.956 0.530) 2.990 5.311 ( -2.398 1.826 -0.545) 3.064 5.501 ( 5.709 -3.447 0.037) 6.669 5.522 ( 4.486 -3.344 -0.193) 5.599 5.632 ( -0.127 0.043 0.213) 0.252 5.654 ( 3.334 0.254 -0.125) 3.346 5.661 ( -4.895 -0.157 0.099) 4.899 5.673 ( -6.560 -0.510 -0.213) 6.584 6.471 ( -2.042 1.819 0.124) 2.738 6.482 ( -1.699 1.779 -0.186) 2.467 6.607 ( -0.208 -1.394 0.100) 1.413 6.613 ( 0.061 -1.383 -0.119) 1.390 7.086 ( 4.655 0.826 -0.063) 4.728 7.109 ( 4.702 1.163 0.030) 4.843 7.150 ( 3.641 -1.437 -0.680) 3.973 7.178 ( 3.772 -0.421 0.092) 3.797 7.205 ( 1.883 0.188 0.272) 1.911 7.244 ( 0.670 0.820 -0.323) 1.107 7.314 ( -0.318 -2.879 0.028) 2.897 7.340 ( -0.509 -1.623 0.378) 1.743 7.553 ( 2.010 2.272 0.073) 3.035 7.570 ( 1.282 2.159 -0.564) 2.574 7.666 ( -1.317 -0.745 -0.140) 1.519 7.687 ( -1.255 -0.577 0.079) 1.383 7.975 ( 1.812 1.131 -0.084) 2.138 7.994 ( 1.407 1.714 0.134) 2.222 8.089 ( -1.552 -1.206 -0.108) 1.968 8.100 ( -1.287 -0.667 0.096) 1.453 8.268 ( 2.475 -0.152 0.232) 2.490 8.284 ( 1.902 -0.111 -0.388) 1.945 8.389 ( 2.252 -4.114 -0.216) 4.695 8.399 ( 2.380 -4.390 0.156) 4.996 8.583 ( -0.997 5.080 -0.447) 5.197 8.606 ( -0.899 5.432 0.355) 5.517 8.772 ( -8.700 -0.921 0.011) 8.749 8.789 ( -8.687 -0.330 0.144) 8.694 ======================= Grid point 70 (29/54) ======================= q-point: ( 0.40 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.842 ( 4.794 2.844 0.998) 5.663 1.021 ( 5.366 0.954 -3.794) 6.641 1.064 ( 2.388 -0.798 1.557) 2.961 1.154 ( -4.226 0.198 -0.479) 4.257 1.273 ( -0.930 1.948 0.280) 2.177 1.349 ( 1.845 3.375 -1.194) 4.027 1.433 ( -1.778 3.566 -0.798) 4.064 1.521 ( -3.140 3.954 -0.747) 5.105 1.564 ( -2.232 -2.795 -1.219) 3.778 1.660 ( 3.487 -2.418 -2.409) 4.879 1.702 ( 2.295 -2.264 2.561) 4.117 1.744 ( 4.239 -0.925 1.070) 4.469 1.822 ( -2.313 -0.433 1.621) 2.857 1.853 ( -2.170 -0.060 -0.447) 2.216 1.906 ( -4.403 4.243 0.402) 6.128 1.930 ( -3.427 8.112 0.623) 8.829 1.982 ( 2.105 -0.880 0.307) 2.303 2.025 ( -0.882 -1.361 -0.561) 1.716 2.311 ( 9.814 -1.757 -0.279) 9.974 2.345 ( 8.098 -0.969 -0.762) 8.191 2.690 ( 1.742 -6.454 0.363) 6.695 2.728 ( 1.010 -8.030 -0.853) 8.138 2.788 ( -4.549 -10.365 -0.075) 11.319 2.812 ( -6.984 -8.061 -0.567) 10.681 3.035 ( 2.701 6.298 1.594) 7.036 3.104 ( 0.698 7.014 0.450) 7.063 3.372 ( 3.401 7.901 0.270) 8.606 3.401 ( 4.952 8.423 0.520) 9.784 3.552 ( 0.466 -4.258 -0.964) 4.390 3.643 ( 1.382 -0.482 1.735) 2.270 3.707 ( -0.870 -7.220 1.415) 7.409 3.763 ( -3.340 -5.095 0.362) 6.103 3.922 ( -2.876 2.148 -0.796) 3.677 3.962 ( 0.070 1.980 -1.496) 2.483 3.977 ( -2.602 1.328 1.085) 3.116 4.075 ( -1.528 -0.502 -0.965) 1.876 5.268 ( 0.900 4.455 -0.028) 4.545 5.285 ( 0.193 4.369 -0.095) 4.375 5.469 ( -6.766 2.820 0.338) 7.338 5.504 ( -7.005 2.538 -0.460) 7.465 5.612 ( 3.269 -3.846 -0.225) 5.052 5.625 ( 2.961 -3.281 0.210) 4.425 5.703 ( 2.158 -2.240 0.191) 3.117 5.714 ( 1.997 -2.084 -0.173) 2.892 6.444 ( -0.741 2.164 0.165) 2.293 6.455 ( -1.044 2.113 -0.185) 2.365 6.607 ( 0.148 -1.692 0.105) 1.702 6.614 ( -0.035 -1.656 -0.115) 1.661 7.153 ( 1.870 -0.140 -0.566) 1.959 7.183 ( 2.544 1.001 0.348) 2.756 7.212 ( 2.172 -1.043 -0.702) 2.509 7.237 ( 2.188 0.114 -0.124) 2.194 7.247 ( 2.274 -0.198 -0.252) 2.297 7.268 ( 1.941 0.580 0.174) 2.033 7.323 ( 0.885 -2.676 0.399) 2.846 7.344 ( 0.570 -1.654 0.581) 1.843 7.583 ( 1.160 1.924 0.127) 2.250 7.591 ( 0.984 1.780 -0.173) 2.041 7.636 ( -1.491 0.705 -0.002) 1.649 7.656 ( -1.663 0.571 -0.117) 1.762 7.997 ( 0.199 0.547 0.017) 0.582 8.003 ( -0.567 0.947 0.150) 1.114 8.062 ( -0.876 -0.974 -0.107) 1.314 8.074 ( -1.123 -0.508 -0.036) 1.233 8.308 ( 0.641 -0.362 -0.010) 0.736 8.310 ( 1.289 -0.425 0.043) 1.358 8.382 ( -2.646 0.568 0.027) 2.706 8.383 ( -3.813 0.472 -0.031) 3.842 8.570 ( 1.438 0.478 -0.020) 1.515 8.582 ( 0.564 0.831 -0.088) 1.008 8.685 ( -1.962 -0.101 0.063) 1.966 8.694 ( -2.257 0.461 -0.100) 2.306 ======================= Grid point 71 (30/54) ======================= q-point: (-0.50 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.965 ( 0.000 2.522 2.171) 3.328 0.983 ( -0.000 1.898 2.427) 3.081 1.098 ( 0.000 -1.655 0.020) 1.655 1.115 ( -0.000 -0.521 0.098) 0.530 1.298 ( -0.000 2.609 -2.712) 3.764 1.343 ( 0.000 6.078 -0.330) 6.087 1.420 ( -0.000 11.138 -2.829) 11.492 1.452 ( 0.000 2.792 -2.626) 3.833 1.549 ( 0.000 4.918 -1.229) 5.070 1.695 ( 0.000 0.776 -2.393) 2.515 1.753 ( 0.000 -2.556 4.397) 5.086 1.764 ( -0.000 -3.019 0.244) 3.029 1.784 ( 0.000 0.328 0.236) 0.404 1.794 ( 0.000 -2.445 1.394) 2.815 1.892 ( 0.000 3.522 0.861) 3.626 1.908 ( -0.000 7.494 0.908) 7.549 2.007 ( 0.000 -2.494 -0.971) 2.677 2.027 ( 0.000 -0.566 -0.025) 0.567 2.446 ( 0.000 0.613 -1.017) 1.187 2.470 ( 0.000 1.321 -0.162) 1.331 2.645 ( 0.000 -5.182 -0.603) 5.217 2.657 ( 0.000 -5.293 -0.265) 5.299 2.764 ( 0.000 -13.062 -0.434) 13.069 2.781 ( 0.000 -14.813 0.043) 14.813 3.076 ( 0.000 3.773 0.485) 3.804 3.101 ( 0.000 4.806 1.516) 5.040 3.421 ( 0.000 6.162 -0.193) 6.165 3.465 ( 0.000 7.168 1.654) 7.357 3.553 ( 0.000 -6.073 -1.308) 6.212 3.660 ( 0.000 -1.842 2.031) 2.742 3.689 ( -0.000 -8.320 0.069) 8.321 3.717 ( 0.000 -5.030 0.496) 5.055 3.889 ( 0.000 2.706 0.092) 2.707 3.929 ( 0.000 3.204 0.978) 3.350 3.993 ( 0.000 -0.647 -2.841) 2.914 4.053 ( 0.000 0.981 0.089) 0.985 5.288 ( 0.000 4.949 -0.402) 4.966 5.309 ( 0.000 5.634 0.373) 5.647 5.391 ( 0.000 4.121 -0.331) 4.134 5.404 ( -0.000 4.601 0.129) 4.603 5.648 ( 0.000 -3.544 -0.174) 3.548 5.658 ( 0.000 -3.000 0.166) 3.005 5.727 ( 0.000 -3.398 -0.076) 3.399 5.731 ( 0.000 -3.151 0.084) 3.153 6.439 ( 0.000 2.192 -0.041) 2.192 6.442 ( -0.000 2.328 0.075) 2.329 6.610 ( 0.000 -1.837 -0.063) 1.838 6.612 ( 0.000 -1.716 0.030) 1.716 7.169 ( 0.000 -0.465 -0.702) 0.842 7.206 ( 0.000 1.120 0.661) 1.301 7.230 ( 0.000 -1.355 -1.107) 1.750 7.260 ( 0.000 0.377 -0.335) 0.504 7.278 ( 0.000 -0.400 -0.240) 0.466 7.296 ( 0.000 0.381 0.371) 0.532 7.333 ( 0.000 -2.672 0.445) 2.708 7.351 ( 0.000 -1.653 0.787) 1.831 7.601 ( 0.000 1.450 0.101) 1.454 7.602 ( 0.000 1.374 0.171) 1.385 7.620 ( 0.000 1.186 -0.413) 1.256 7.631 ( 0.000 1.545 0.041) 1.546 7.990 ( 0.000 0.876 0.083) 0.880 7.994 ( 0.000 0.930 0.245) 0.962 8.055 ( 0.000 -0.813 -0.313) 0.871 8.062 ( 0.000 -0.709 -0.033) 0.710 8.306 ( 0.000 1.784 -0.162) 1.792 8.315 ( -0.000 2.427 0.180) 2.433 8.339 ( 0.000 0.356 -0.191) 0.404 8.354 ( 0.000 1.027 0.302) 1.070 8.601 ( 0.000 -0.458 -0.126) 0.476 8.607 ( 0.000 -0.090 0.084) 0.123 8.659 ( 0.000 -1.368 -0.188) 1.381 8.665 ( 0.000 -1.044 0.050) 1.045 ======================= Grid point 77 (31/54) ======================= q-point: ( 0.00 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.550 ( 0.000 11.033 4.584) 11.947 0.769 ( 0.000 -10.311 1.191) 10.379 0.940 ( 0.000 1.219 -9.361) 9.440 0.954 ( 0.000 -1.165 -5.370) 5.495 1.071 ( 0.000 17.657 3.870) 18.076 1.270 ( 0.000 7.548 1.664) 7.730 1.327 ( 0.000 14.372 -3.821) 14.871 1.366 ( 0.000 13.201 0.020) 13.201 1.475 ( 0.000 3.956 1.776) 4.337 1.531 ( 0.000 -3.663 1.146) 3.838 1.590 ( 0.000 -6.334 -1.343) 6.475 1.633 ( 0.000 -2.171 -3.246) 3.905 1.900 ( 0.000 4.555 2.615) 5.252 1.981 ( 0.000 0.352 -1.227) 1.276 2.071 ( 0.000 5.915 2.435) 6.397 2.093 ( 0.000 -9.190 2.008) 9.407 2.147 ( 0.000 -10.915 0.415) 10.923 2.194 ( 0.000 -2.760 -1.567) 3.174 2.246 ( 0.000 -2.925 0.910) 3.063 2.295 ( 0.000 -4.016 -0.843) 4.104 2.651 ( 0.000 7.104 2.301) 7.467 2.753 ( 0.000 6.028 -1.551) 6.224 2.806 ( 0.000 -6.963 1.556) 7.135 2.829 ( 0.000 3.487 0.378) 3.508 2.860 ( 0.000 2.637 0.152) 2.642 2.900 ( 0.000 -5.293 -1.135) 5.413 2.984 ( 0.000 -8.326 0.262) 8.330 2.992 ( 0.000 -8.596 -0.029) 8.596 3.659 ( 0.000 2.002 -0.243) 2.017 3.663 ( 0.000 1.822 -0.595) 1.917 3.771 ( 0.000 3.368 1.149) 3.559 3.818 ( 0.000 -1.263 -0.708) 1.447 4.088 ( 0.000 1.867 -0.209) 1.878 4.104 ( 0.000 -0.369 -0.456) 0.586 4.130 ( 0.000 0.296 1.282) 1.315 4.166 ( 0.000 -2.579 -0.325) 2.599 5.250 ( 0.000 3.386 1.428) 3.675 5.326 ( 0.000 2.434 -1.298) 2.759 5.349 ( 0.000 -5.075 0.969) 5.166 5.402 ( 0.000 -3.844 -0.907) 3.950 5.636 ( 0.000 9.510 0.066) 9.510 5.646 ( 0.000 9.388 -0.282) 9.392 5.822 ( 0.000 -8.104 0.281) 8.109 5.829 ( 0.000 -8.109 -0.002) 8.109 6.601 ( 0.000 0.820 0.360) 0.895 6.617 ( 0.000 -0.317 0.048) 0.321 6.622 ( 0.000 0.199 -0.045) 0.204 6.636 ( 0.000 -0.802 -0.300) 0.857 6.906 ( 0.000 0.928 -0.160) 0.942 6.908 ( 0.000 1.302 -0.330) 1.343 6.933 ( 0.000 -0.146 0.636) 0.652 6.953 ( 0.000 -1.493 -0.186) 1.504 7.300 ( 0.000 3.536 -0.739) 3.613 7.342 ( 0.000 0.134 -2.353) 2.357 7.372 ( 0.000 1.943 0.732) 2.077 7.389 ( 0.000 -0.307 -0.562) 0.641 7.462 ( 0.000 1.235 -0.390) 1.295 7.471 ( 0.000 2.680 -0.383) 2.707 7.527 ( 0.000 -5.113 0.257) 5.119 7.544 ( 0.000 -4.573 -0.238) 4.579 7.996 ( 0.000 4.930 0.279) 4.938 8.018 ( 0.000 4.373 -0.586) 4.412 8.079 ( 0.000 -3.214 0.162) 3.218 8.088 ( 0.000 -2.532 -0.161) 2.537 8.194 ( 0.000 -0.072 -0.234) 0.245 8.197 ( 0.000 -0.447 -0.385) 0.590 8.209 ( 0.000 -0.021 -0.160) 0.161 8.211 ( 0.000 -0.219 -0.450) 0.500 8.783 ( 0.000 13.236 0.286) 13.239 8.797 ( 0.000 12.422 -0.421) 12.429 9.051 ( 0.000 -13.129 0.682) 13.147 9.054 ( 0.000 -12.774 0.258) 12.776 ======================= Grid point 78 (32/54) ======================= q-point: ( 0.10 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.636 ( 7.504 10.603 2.365) 13.203 0.838 ( 5.867 -7.421 -0.434) 9.470 0.871 ( -5.482 12.489 0.567) 13.651 0.928 ( -1.337 0.117 -7.730) 7.846 1.003 ( -0.747 5.864 -1.447) 6.086 1.142 ( -7.792 16.253 -2.997) 18.272 1.318 ( -2.710 -12.377 2.427) 12.900 1.422 ( 2.529 2.604 0.014) 3.630 1.470 ( -2.511 -5.163 -1.602) 5.960 1.495 ( -2.258 -7.101 -2.806) 7.962 1.622 ( 2.649 2.736 2.520) 4.566 1.663 ( 0.470 0.712 0.348) 0.921 1.932 ( 3.814 7.714 1.859) 8.804 1.961 ( -3.614 4.684 1.200) 6.037 1.991 ( 0.839 7.625 -0.247) 7.675 2.119 ( -3.949 -3.065 -0.913) 5.081 2.159 ( 0.128 -4.215 -0.632) 4.264 2.198 ( 2.042 -8.528 -0.460) 8.781 2.267 ( 1.791 -1.395 1.906) 2.965 2.323 ( -0.110 -3.626 0.526) 3.666 2.637 ( 0.569 0.468 1.000) 1.242 2.676 ( -6.539 -3.473 0.886) 7.457 2.692 ( -2.971 1.596 -0.325) 3.389 2.741 ( -7.785 -2.976 -0.386) 8.343 2.966 ( 8.492 8.213 -0.023) 11.814 2.977 ( 9.052 7.556 0.305) 11.795 3.146 ( 10.169 -8.693 0.111) 13.379 3.164 ( 11.223 -10.596 0.171) 15.436 3.638 ( -1.871 3.554 -0.276) 4.026 3.665 ( -0.282 0.882 -0.563) 1.084 3.746 ( -2.469 4.099 0.953) 4.879 3.808 ( -1.124 -1.881 -0.357) 2.220 4.075 ( -1.278 2.042 -0.324) 2.431 4.096 ( -0.780 0.006 -0.468) 0.910 4.121 ( -0.941 -0.189 0.872) 1.297 4.152 ( -1.288 -2.354 0.123) 2.686 5.267 ( 1.834 2.040 1.160) 2.978 5.330 ( 0.065 -1.080 -0.357) 1.139 5.343 ( 0.052 -1.269 0.157) 1.280 5.393 ( -0.785 -3.081 -0.897) 3.304 5.638 ( 0.175 8.125 -0.101) 8.128 5.649 ( 0.208 7.929 -0.113) 7.932 5.799 ( -2.207 -7.184 0.166) 7.518 5.807 ( -2.271 -7.093 0.063) 7.448 6.584 ( -1.513 1.125 0.195) 1.896 6.598 ( -1.942 1.099 -0.187) 2.240 6.607 ( -1.038 -1.079 0.185) 1.509 6.620 ( -1.432 -1.047 -0.193) 1.785 6.938 ( 3.083 1.215 -0.369) 3.334 6.946 ( 3.542 1.087 -0.144) 3.707 6.970 ( 3.275 -0.501 0.328) 3.330 6.988 ( 3.372 -1.533 0.087) 3.706 7.256 ( -3.006 3.506 -1.170) 4.764 7.308 ( -2.320 2.608 0.110) 3.492 7.326 ( -2.773 -2.549 -0.685) 3.828 7.368 ( -2.587 -2.535 0.470) 3.653 7.500 ( 2.945 3.152 -0.390) 4.332 7.517 ( 3.898 2.779 -0.847) 4.862 7.569 ( 2.880 -3.977 -0.393) 4.926 7.585 ( 3.163 -4.100 0.175) 5.181 8.002 ( 0.454 4.664 0.206) 4.691 8.022 ( 0.314 4.084 -0.418) 4.118 8.080 ( -0.023 -2.988 0.062) 2.989 8.089 ( 0.030 -2.528 -0.066) 2.530 8.201 ( 0.918 0.492 -0.062) 1.043 8.218 ( 1.748 -1.063 -0.046) 2.046 8.219 ( 1.293 0.325 -0.486) 1.419 8.234 ( 2.074 -1.025 -0.531) 2.374 8.768 ( -1.483 11.628 0.007) 11.723 8.781 ( -1.360 11.437 0.008) 11.518 9.000 ( -4.768 -11.278 0.239) 12.247 9.012 ( -4.343 -11.224 0.470) 12.044 ======================= Grid point 79 (33/54) ======================= q-point: ( 0.20 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.789 ( 8.357 9.068 -3.245) 12.751 0.878 ( -1.657 0.890 -3.936) 4.362 0.899 ( 5.491 3.357 -0.573) 6.461 0.975 ( 7.914 0.431 -1.841) 8.137 1.044 ( 5.067 -0.248 0.437) 5.092 1.127 ( 5.815 3.155 -2.401) 7.038 1.266 ( 0.313 -14.707 1.821) 14.822 1.354 ( -2.920 -14.560 -1.560) 14.932 1.484 ( 1.054 1.637 -1.721) 2.599 1.502 ( 1.059 -0.418 -1.269) 1.705 1.634 ( -1.921 0.816 2.168) 3.009 1.649 ( -0.140 -0.107 2.455) 2.461 1.907 ( -1.708 4.009 0.625) 4.402 1.960 ( -2.463 1.683 -0.581) 3.040 2.025 ( -1.190 3.710 1.433) 4.151 2.065 ( 1.896 6.665 -0.138) 6.931 2.142 ( -4.974 -3.296 0.846) 6.027 2.195 ( 0.419 2.532 -1.004) 2.756 2.251 ( -3.040 -4.655 0.956) 5.641 2.291 ( -3.041 -3.020 -0.640) 4.333 2.589 ( -2.498 2.143 0.520) 3.332 2.622 ( -2.256 2.207 0.044) 3.156 2.669 ( 1.105 -5.370 -0.156) 5.484 2.700 ( 2.591 -5.574 0.616) 6.177 3.138 ( 7.801 10.424 0.772) 13.043 3.158 ( 8.731 10.496 0.124) 13.654 3.316 ( 6.656 -7.436 0.223) 9.983 3.365 ( 8.400 -9.311 0.588) 12.554 3.584 ( -3.421 5.996 -0.147) 6.904 3.642 ( -2.505 2.848 -0.719) 3.861 3.687 ( -2.859 2.292 0.849) 3.762 3.774 ( -2.278 -3.592 0.034) 4.253 4.039 ( -2.254 2.614 -0.273) 3.462 4.071 ( -1.797 0.118 -0.702) 1.933 4.094 ( -1.626 -0.546 0.195) 1.726 4.119 ( -2.077 -1.920 0.595) 2.891 5.317 ( 1.405 -0.347 0.581) 1.560 5.330 ( 2.390 -1.628 0.582) 2.950 5.361 ( 0.569 0.532 -0.459) 0.904 5.387 ( 1.247 -2.030 -0.840) 2.526 5.643 ( 0.304 4.502 -0.242) 4.518 5.651 ( 0.037 4.193 0.014) 4.194 5.739 ( -3.881 -4.308 0.019) 5.799 5.743 ( -4.027 -4.248 0.153) 5.855 6.551 ( -1.824 1.801 -0.129) 2.567 6.556 ( -1.996 1.802 0.037) 2.690 6.587 ( -0.939 -1.660 -0.059) 1.908 6.591 ( -1.245 -1.575 0.024) 2.007 7.016 ( 4.592 1.322 -0.428) 4.797 7.033 ( 5.030 0.734 -0.121) 5.085 7.047 ( 4.347 -0.392 -0.014) 4.364 7.071 ( 4.710 -1.502 0.341) 4.955 7.215 ( -1.007 2.408 -0.418) 2.644 7.269 ( -1.795 -1.255 -0.491) 2.245 7.281 ( -1.221 0.170 0.198) 1.248 7.324 ( -1.721 -2.363 0.462) 2.960 7.560 ( 2.771 3.077 -0.137) 4.143 7.582 ( 2.512 2.546 -0.539) 3.616 7.619 ( 1.979 -2.974 -0.417) 3.597 7.639 ( 2.009 -3.166 0.268) 3.759 8.008 ( 0.154 3.752 -0.046) 3.756 8.028 ( 0.382 3.340 -0.052) 3.362 8.074 ( -0.664 -2.657 -0.110) 2.741 8.087 ( -0.280 -2.338 0.112) 2.357 8.230 ( 2.055 0.930 0.264) 2.271 8.255 ( 2.094 0.837 -0.672) 2.353 8.263 ( 2.684 -2.213 0.219) 3.486 8.282 ( 2.550 -1.883 -0.530) 3.214 8.729 ( -2.323 7.871 -0.290) 8.212 8.749 ( -1.868 7.949 0.357) 8.173 8.878 ( -7.205 -6.934 -0.103) 10.001 8.897 ( -6.844 -6.744 0.413) 9.617 ======================= Grid point 80 (34/54) ======================= q-point: ( 0.30 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.864 ( 0.812 3.514 -1.607) 3.948 0.921 ( 3.494 -1.229 -2.111) 4.264 1.013 ( 6.538 4.605 -2.180) 8.289 1.114 ( 3.414 -4.540 -2.682) 6.282 1.236 ( 13.957 0.428 0.546) 13.974 1.279 ( 9.449 -3.799 -1.417) 10.283 1.386 ( 7.099 -1.834 0.178) 7.335 1.414 ( 9.175 -5.187 0.389) 10.547 1.471 ( -0.071 0.837 -0.891) 1.225 1.524 ( 1.231 -3.275 -1.388) 3.764 1.619 ( -0.294 0.642 2.296) 2.403 1.634 ( 0.440 -1.555 1.800) 2.418 1.885 ( -1.930 1.239 -0.434) 2.334 1.901 ( -1.834 -0.681 0.042) 1.957 1.957 ( -4.319 2.612 0.511) 5.073 2.009 ( -5.662 -2.073 -0.766) 6.078 2.143 ( 3.372 2.374 1.370) 4.345 2.154 ( -3.401 1.167 0.139) 3.599 2.196 ( -5.414 1.800 0.497) 5.727 2.226 ( 0.529 -0.906 -0.709) 1.266 2.573 ( 0.475 2.076 -0.925) 2.321 2.625 ( 0.815 2.263 0.970) 2.594 2.676 ( -1.029 -7.390 -0.834) 7.508 2.735 ( 0.003 -7.761 1.020) 7.828 3.235 ( 1.376 10.564 1.384) 10.742 3.281 ( 2.537 10.872 -0.219) 11.166 3.397 ( 1.852 -5.378 -0.024) 5.688 3.466 ( 1.257 -5.306 1.258) 5.596 3.534 ( -0.443 5.967 0.079) 5.984 3.590 ( -1.238 4.851 0.273) 5.014 3.640 ( -2.025 -3.321 0.201) 3.895 3.719 ( -3.231 -5.610 0.241) 6.478 3.998 ( -1.719 2.428 -0.385) 3.000 4.024 ( -2.841 0.189 -0.972) 3.009 4.059 ( -2.213 0.160 0.520) 2.279 4.077 ( -1.729 -1.408 -0.190) 2.237 5.336 ( 1.711 3.698 0.279) 4.084 5.364 ( 0.714 3.445 -0.389) 3.540 5.419 ( 5.012 -4.438 0.037) 6.694 5.443 ( 3.750 -4.276 -0.136) 5.689 5.636 ( -2.713 0.373 -0.182) 2.745 5.647 ( -1.592 -0.695 -0.280) 1.760 5.660 ( -2.316 0.139 0.176) 2.326 5.665 ( -2.585 -0.340 0.199) 2.615 6.516 ( -1.431 2.560 -0.012) 2.933 6.526 ( -1.179 2.408 -0.188) 2.688 6.569 ( -0.694 -2.250 0.111) 2.357 6.577 ( -0.452 -2.211 -0.056) 2.257 7.105 ( 4.004 1.045 -0.637) 4.187 7.126 ( 3.738 -1.077 -0.838) 3.980 7.137 ( 4.865 1.527 0.441) 5.118 7.163 ( 4.458 -1.045 0.403) 4.596 7.216 ( 0.975 1.057 -0.005) 1.438 7.249 ( -0.073 -1.834 -0.293) 1.859 7.274 ( 0.249 0.644 0.403) 0.800 7.304 ( -0.305 -1.888 0.410) 1.955 7.602 ( 1.514 2.451 -0.161) 2.886 7.616 ( 1.114 2.404 -0.043) 2.650 7.643 ( 0.476 -1.636 -0.360) 1.741 7.661 ( 0.336 -1.953 0.279) 2.001 8.010 ( 0.141 2.253 -0.219) 2.268 8.035 ( 0.165 2.239 0.188) 2.253 8.056 ( -1.097 -2.083 -0.178) 2.361 8.076 ( -0.796 -1.705 0.176) 1.890 8.276 ( 2.397 1.152 0.209) 2.668 8.291 ( 1.521 0.969 -0.375) 1.842 8.318 ( 2.780 -2.947 0.068) 4.051 8.328 ( 2.131 -2.713 -0.146) 3.453 8.675 ( -3.303 4.134 -0.418) 5.308 8.704 ( -3.357 4.202 0.349) 5.389 8.741 ( -5.663 -2.373 -0.222) 6.144 8.767 ( -5.688 -2.090 0.275) 6.066 ======================= Grid point 81 (35/54) ======================= q-point: ( 0.40 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.913 ( 4.327 3.880 1.461) 5.992 0.985 ( 3.899 -3.326 1.058) 5.233 1.097 ( 0.920 2.705 -2.189) 3.600 1.139 ( -1.541 -1.502 -1.135) 2.432 1.359 ( -1.384 5.331 -1.648) 5.749 1.413 ( 1.365 1.033 -2.608) 3.120 1.498 ( 4.243 2.380 0.513) 4.892 1.538 ( 6.033 -0.271 0.259) 6.045 1.578 ( 7.963 1.774 -1.364) 8.271 1.603 ( 5.642 -1.578 -1.948) 6.174 1.671 ( 3.892 -0.573 2.958) 4.922 1.706 ( 5.705 -2.907 1.889) 6.676 1.813 ( -4.130 0.555 -1.226) 4.344 1.851 ( -1.593 -1.302 -1.415) 2.497 1.928 ( -1.395 -0.630 0.594) 1.643 1.962 ( 2.477 -2.969 0.845) 3.958 2.076 ( -4.779 8.570 -0.297) 9.817 2.113 ( -0.748 9.406 0.836) 9.473 2.247 ( 6.205 -5.975 -0.029) 8.614 2.284 ( 6.099 -6.243 0.149) 8.729 2.571 ( -1.332 -2.687 -0.749) 3.092 2.606 ( -5.103 -4.426 -0.250) 6.760 2.621 ( -2.406 -2.776 0.169) 3.677 2.676 ( -6.070 -5.951 0.605) 8.522 3.216 ( -1.383 10.728 1.263) 10.890 3.267 ( -2.519 9.319 -0.385) 9.661 3.405 ( -0.683 -7.418 0.097) 7.450 3.458 ( -0.991 -6.834 0.393) 6.917 3.557 ( -0.525 1.979 0.923) 2.246 3.563 ( 0.510 4.770 0.737) 4.853 3.634 ( 0.714 -2.640 1.077) 2.939 3.661 ( -2.067 -4.967 0.332) 5.391 3.963 ( -2.134 1.758 -1.173) 3.003 3.982 ( -0.861 -0.048 -1.630) 1.844 4.014 ( -1.955 2.137 0.523) 2.943 4.053 ( -0.856 -1.692 0.107) 1.899 5.380 ( 2.395 6.517 -0.367) 6.952 5.397 ( 2.680 6.476 0.221) 7.012 5.508 ( 3.581 -5.762 -0.232) 6.788 5.513 ( 1.956 -3.039 -0.056) 3.615 5.560 ( -2.466 1.879 0.343) 3.120 5.577 ( -3.648 3.253 -0.242) 4.894 5.639 ( -0.643 -3.954 0.158) 4.009 5.656 ( -0.531 -3.662 -0.067) 3.701 6.498 ( -0.447 3.109 0.046) 3.142 6.508 ( -0.655 2.988 -0.165) 3.064 6.561 ( -0.184 -2.796 0.113) 2.804 6.569 ( -0.337 -2.748 -0.059) 2.770 7.159 ( 1.451 0.742 -1.012) 1.918 7.180 ( 1.815 -1.193 -1.191) 2.477 7.216 ( 2.404 1.368 0.954) 2.926 7.237 ( 2.815 -0.311 0.359) 2.855 7.246 ( 1.919 0.155 -0.432) 1.973 7.264 ( 1.196 -1.777 -0.000) 2.142 7.288 ( 1.165 0.429 0.644) 1.399 7.310 ( 0.760 -1.520 0.670) 1.826 7.623 ( 0.664 1.734 -0.103) 1.859 7.630 ( 0.376 1.925 0.055) 1.962 7.643 ( -0.277 -0.253 -0.239) 0.445 7.658 ( -0.484 -0.670 0.149) 0.840 8.012 ( 0.002 1.025 -0.125) 1.032 8.027 ( -1.047 1.223 0.066) 1.611 8.038 ( -0.518 -1.206 -0.066) 1.314 8.056 ( -1.207 -1.302 0.050) 1.776 8.318 ( 1.541 1.440 -0.026) 2.109 8.322 ( 2.101 1.485 -0.106) 2.575 8.362 ( 1.543 -1.975 0.090) 2.508 8.366 ( 1.206 -1.993 0.137) 2.333 8.609 ( -2.376 2.936 -0.044) 3.777 8.626 ( -2.877 2.882 -0.298) 4.083 8.667 ( -3.033 -1.692 0.279) 3.484 8.683 ( -3.304 -1.692 -0.138) 3.714 ======================= Grid point 82 (36/54) ======================= q-point: (-0.50 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.021 ( 0.000 2.026 1.417) 2.473 1.030 ( -0.000 3.517 2.465) 4.295 1.061 ( 0.000 -1.997 0.646) 2.099 1.089 ( -0.000 -2.254 1.779) 2.871 1.356 ( 0.000 2.527 -5.346) 5.914 1.399 ( 0.000 -2.596 -6.027) 6.562 1.502 ( 0.000 8.880 0.244) 8.883 1.633 ( 0.000 1.888 1.646) 2.505 1.677 ( 0.000 0.383 -3.269) 3.291 1.702 ( -0.000 0.838 0.597) 1.029 1.713 ( 0.000 -0.819 2.304) 2.445 1.719 ( -0.000 -0.984 -0.187) 1.001 1.757 ( 0.000 2.778 0.143) 2.781 1.878 ( 0.000 9.990 2.816) 10.379 1.912 ( 0.000 -7.168 -1.868) 7.407 1.991 ( 0.000 -1.004 1.080) 1.475 2.024 ( -0.000 10.119 -1.566) 10.239 2.113 ( 0.000 13.095 1.611) 13.194 2.374 ( 0.000 -19.661 -0.807) 19.677 2.414 ( 0.000 -16.416 0.607) 16.427 2.487 ( 0.000 3.542 -0.719) 3.614 2.513 ( -0.000 2.668 0.079) 2.670 2.584 ( 0.000 -6.011 -0.109) 6.012 2.589 ( 0.000 -5.046 0.097) 5.047 3.215 ( -0.000 9.862 0.258) 9.866 3.226 ( 0.000 7.685 0.692) 7.716 3.394 ( 0.000 -8.865 -0.373) 8.873 3.442 ( 0.000 -12.349 1.197) 12.407 3.538 ( 0.000 5.004 -0.268) 5.011 3.588 ( 0.000 4.551 1.862) 4.918 3.627 ( 0.000 -4.229 0.114) 4.230 3.653 ( 0.000 -1.993 1.481) 2.484 3.939 ( 0.000 2.290 -1.421) 2.695 3.975 ( 0.000 -1.354 -2.444) 2.794 3.993 ( 0.000 3.165 0.561) 3.215 4.044 ( 0.000 -1.745 0.581) 1.840 5.414 ( 0.000 7.211 -0.485) 7.227 5.439 ( 0.000 6.871 0.405) 6.883 5.497 ( 0.000 5.600 -0.474) 5.620 5.518 ( 0.000 6.440 0.257) 6.446 5.550 ( 0.000 -6.146 -0.382) 6.158 5.575 ( 0.000 -4.719 0.481) 4.743 5.633 ( 0.000 -5.826 -0.158) 5.829 5.642 ( 0.000 -5.701 0.160) 5.703 6.495 ( 0.000 3.290 -0.087) 3.291 6.500 ( 0.000 3.324 0.093) 3.325 6.560 ( 0.000 -3.061 -0.093) 3.063 6.565 ( 0.000 -2.993 0.072) 2.994 7.171 ( 0.000 0.810 -1.159) 1.414 7.198 ( 0.000 -1.707 -1.334) 2.166 7.233 ( 0.000 1.692 0.954) 1.942 7.266 ( 0.000 0.031 0.332) 0.334 7.272 ( 0.000 -0.270 -0.358) 0.448 7.278 ( 0.000 -2.415 0.071) 2.416 7.304 ( 0.000 0.540 0.653) 0.847 7.320 ( 0.000 -1.209 0.853) 1.480 7.630 ( 0.000 1.162 -0.062) 1.164 7.634 ( 0.000 1.581 0.092) 1.584 7.639 ( 0.000 0.343 -0.311) 0.463 7.651 ( 0.000 0.117 0.148) 0.189 8.011 ( -0.000 1.251 -0.002) 1.251 8.013 ( 0.000 0.992 0.065) 0.994 8.035 ( -0.000 -1.201 -0.183) 1.215 8.039 ( 0.000 -1.470 -0.003) 1.470 8.343 ( 0.000 1.387 -0.302) 1.419 8.351 ( -0.000 0.455 -0.421) 0.620 8.365 ( 0.000 1.923 0.537) 1.996 8.375 ( 0.000 0.759 0.458) 0.886 8.597 ( 0.000 0.449 -0.295) 0.537 8.611 ( 0.000 0.702 0.187) 0.726 8.624 ( -0.000 -1.937 -0.329) 1.965 8.636 ( -0.000 -1.668 0.144) 1.674 ======================= Grid point 110 (37/54) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.423 ( 0.000 0.000 -2.477) 2.477 0.423 ( 0.000 0.000 2.477) 2.477 0.733 ( 0.000 0.000 -5.959) 5.959 0.733 ( 0.000 0.000 5.959) 5.959 0.849 ( 0.000 0.000 -15.533) 15.533 0.849 ( 0.000 0.000 15.533) 15.533 0.996 ( 0.000 0.000 -1.859) 1.859 0.996 ( 0.000 0.000 1.859) 1.859 1.456 ( 0.000 0.000 -0.308) 0.308 1.456 ( 0.000 0.000 0.308) 0.308 1.681 ( 0.000 0.000 -2.532) 2.532 1.681 ( 0.000 0.000 2.532) 2.532 1.872 ( 0.000 0.000 -6.713) 6.713 1.872 ( 0.000 0.000 6.713) 6.713 2.237 ( 0.000 0.000 -2.101) 2.101 2.237 ( 0.000 0.000 2.101) 2.101 2.279 ( 0.000 0.000 -4.073) 4.073 2.279 ( 0.000 0.000 4.073) 4.073 2.432 ( 0.000 0.000 -1.434) 1.434 2.432 ( 0.000 0.000 1.434) 1.434 2.452 ( 0.000 0.000 -1.220) 1.220 2.452 ( 0.000 0.000 1.220) 1.220 2.790 ( 0.000 0.000 -0.006) 0.006 2.790 ( 0.000 0.000 0.006) 0.006 3.161 ( 0.000 0.000 -0.568) 0.568 3.161 ( 0.000 0.000 0.568) 0.568 3.240 ( 0.000 0.000 -0.464) 0.464 3.240 ( 0.000 0.000 0.464) 0.464 3.564 ( 0.000 0.000 -0.056) 0.056 3.564 ( 0.000 0.000 0.056) 0.056 3.693 ( 0.000 0.000 -4.857) 4.857 3.693 ( 0.000 0.000 4.857) 4.857 4.069 ( 0.000 0.000 -2.393) 2.393 4.069 ( 0.000 0.000 2.393) 2.393 4.192 ( 0.000 0.000 -1.979) 1.979 4.192 ( 0.000 0.000 1.979) 1.979 5.282 ( 0.000 0.000 -1.003) 1.003 5.282 ( 0.000 0.000 1.003) 1.003 5.359 ( 0.000 0.000 -0.277) 0.277 5.359 ( 0.000 0.000 0.277) 0.277 5.501 ( 0.000 0.000 -0.337) 0.337 5.501 ( 0.000 0.000 0.337) 0.337 6.006 ( 0.000 0.000 -0.305) 0.305 6.006 ( 0.000 0.000 0.305) 0.305 6.593 ( 0.000 0.000 -0.489) 0.489 6.593 ( 0.000 0.000 0.489) 0.489 6.651 ( 0.000 0.000 -0.339) 0.339 6.651 ( 0.000 0.000 0.339) 0.339 6.866 ( 0.000 0.000 -0.128) 0.128 6.866 ( 0.000 0.000 0.128) 0.128 6.965 ( 0.000 0.000 -1.133) 1.133 6.965 ( 0.000 0.000 1.133) 1.133 7.148 ( 0.000 0.000 -1.387) 1.387 7.148 ( 0.000 0.000 1.387) 1.387 7.351 ( 0.000 0.000 -1.655) 1.655 7.351 ( 0.000 0.000 1.655) 1.655 7.452 ( 0.000 0.000 -0.306) 0.306 7.452 ( 0.000 0.000 0.306) 0.306 7.751 ( 0.000 0.000 -0.503) 0.503 7.751 ( 0.000 0.000 0.503) 0.503 7.799 ( 0.000 0.000 -0.421) 0.421 7.799 ( 0.000 0.000 0.421) 0.421 8.139 ( 0.000 0.000 -0.206) 0.206 8.139 ( 0.000 0.000 0.206) 0.206 8.198 ( 0.000 0.000 -0.204) 0.204 8.198 ( 0.000 0.000 0.204) 0.204 8.251 ( 0.000 0.000 -0.242) 0.242 8.251 ( 0.000 0.000 0.242) 0.242 8.445 ( 0.000 0.000 -0.356) 0.356 8.445 ( 0.000 0.000 0.356) 0.356 9.377 ( 0.000 0.000 -1.060) 1.060 9.377 ( 0.000 0.000 1.060) 1.060 ======================= Grid point 112 (38/54) ======================= q-point: ( 0.10 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.573 ( -1.031 0.000 -14.891) 14.927 0.573 ( -1.031 0.000 14.891) 14.927 0.739 ( 17.862 0.000 -2.821) 18.084 0.739 ( 17.862 0.000 2.821) 18.084 0.976 ( 3.866 0.000 -0.065) 3.867 0.976 ( 3.866 0.000 0.065) 3.867 1.165 ( 16.986 0.000 -2.853) 17.224 1.165 ( 16.986 0.000 2.853) 17.224 1.466 ( 1.413 0.000 -0.219) 1.430 1.466 ( 1.413 0.000 0.219) 1.430 1.662 ( -1.663 0.000 -1.749) 2.413 1.662 ( -1.663 0.000 1.749) 2.413 1.899 ( 1.678 0.000 -5.693) 5.935 1.899 ( 1.678 0.000 5.693) 5.935 2.182 ( -7.512 0.000 -1.574) 7.676 2.182 ( -7.512 0.000 1.574) 7.676 2.279 ( 3.570 0.000 -0.690) 3.636 2.279 ( 3.570 0.000 0.690) 3.636 2.306 ( -8.062 0.000 -0.785) 8.100 2.306 ( -8.062 0.000 0.785) 8.100 2.575 ( 7.012 0.000 -0.735) 7.051 2.575 ( 7.012 0.000 0.735) 7.051 2.763 ( -5.699 0.000 -0.531) 5.723 2.763 ( -5.699 0.000 0.531) 5.723 3.024 ( -3.680 0.000 -0.192) 3.685 3.024 ( -3.680 0.000 0.192) 3.685 3.388 ( 7.258 0.000 -0.424) 7.271 3.388 ( 7.258 0.000 0.424) 7.271 3.489 ( -6.515 0.000 -0.592) 6.542 3.489 ( -6.515 0.000 0.592) 6.542 3.725 ( 2.345 0.000 -2.697) 3.574 3.725 ( 2.345 0.000 2.697) 3.574 4.055 ( -1.516 0.000 -2.217) 2.686 4.055 ( -1.516 0.000 2.217) 2.686 4.179 ( -1.348 0.000 -1.307) 1.878 4.179 ( -1.348 0.000 1.307) 1.878 5.316 ( 3.257 0.000 -0.332) 3.273 5.316 ( 3.257 0.000 0.332) 3.273 5.405 ( 4.292 0.000 -0.000) 4.292 5.405 ( 4.292 0.000 0.000) 4.292 5.474 ( -2.411 0.000 -0.131) 2.415 5.474 ( -2.411 0.000 0.131) 2.415 5.964 ( -4.281 0.000 -0.158) 4.284 5.964 ( -4.281 0.000 0.158) 4.284 6.564 ( -2.557 0.000 -0.345) 2.580 6.564 ( -2.557 0.000 0.345) 2.580 6.638 ( -0.881 0.000 -0.266) 0.920 6.638 ( -0.881 0.000 0.266) 0.920 6.905 ( 3.552 0.000 -0.240) 3.560 6.905 ( 3.552 0.000 0.240) 3.560 7.015 ( 4.101 0.000 -0.030) 4.101 7.015 ( 4.101 0.000 0.030) 4.101 7.160 ( 1.075 0.000 -1.217) 1.624 7.160 ( 1.075 0.000 1.217) 1.624 7.392 ( 3.160 0.000 -0.206) 3.167 7.392 ( 3.160 0.000 0.206) 3.167 7.429 ( -1.494 0.000 -0.042) 1.495 7.429 ( -1.494 0.000 0.042) 1.495 7.744 ( -0.724 0.000 -0.100) 0.731 7.744 ( -0.724 0.000 0.100) 0.731 7.836 ( 3.294 0.000 -0.181) 3.299 7.836 ( 3.294 0.000 0.181) 3.299 8.137 ( -0.201 0.000 -0.135) 0.242 8.137 ( -0.201 0.000 0.135) 0.242 8.195 ( 0.499 0.000 -0.145) 0.520 8.195 ( 0.499 0.000 0.145) 0.520 8.299 ( 4.070 0.000 -0.000) 4.070 8.299 ( 4.070 0.000 0.000) 4.070 8.458 ( 1.158 0.000 -0.136) 1.166 8.458 ( 1.158 0.000 0.136) 1.166 9.281 ( -9.257 0.000 -0.394) 9.265 9.281 ( -9.257 0.000 0.394) 9.265 ======================= Grid point 114 (39/54) ======================= q-point: ( 0.20 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.589 ( 4.272 0.000 -8.930) 9.899 0.589 ( 4.272 0.000 8.930) 9.899 1.035 ( 3.454 0.000 -2.455) 4.238 1.035 ( 3.454 0.000 2.455) 4.238 1.112 ( 14.886 0.000 -3.600) 15.316 1.112 ( 14.886 0.000 3.600) 15.316 1.500 ( 11.802 0.000 -2.666) 12.099 1.500 ( 11.802 0.000 2.666) 12.099 1.534 ( 8.189 0.000 -0.551) 8.208 1.534 ( 8.189 0.000 0.551) 8.208 1.638 ( 0.148 0.000 -0.115) 0.188 1.638 ( 0.148 0.000 0.115) 0.188 1.899 ( -2.429 0.000 -2.155) 3.247 1.899 ( -2.429 0.000 2.155) 3.247 2.030 ( -7.588 0.000 -1.441) 7.724 2.030 ( -7.588 0.000 1.441) 7.724 2.143 ( -6.951 0.000 -0.039) 6.952 2.143 ( -6.951 0.000 0.039) 6.952 2.313 ( -3.713 0.000 -0.190) 3.718 2.313 ( -3.713 0.000 0.190) 3.718 2.625 ( -1.424 0.000 -0.139) 1.431 2.625 ( -1.424 0.000 0.139) 1.431 2.711 ( 6.405 0.000 -0.044) 6.405 2.711 ( 6.405 0.000 0.044) 6.405 3.051 ( 4.004 0.000 -0.355) 4.020 3.051 ( 4.004 0.000 0.355) 4.020 3.317 ( -9.780 0.000 -0.323) 9.786 3.317 ( -9.780 0.000 0.323) 9.786 3.509 ( 4.496 0.000 -0.222) 4.502 3.509 ( 4.496 0.000 0.222) 4.502 3.772 ( 2.414 0.000 -1.694) 2.949 3.772 ( 2.414 0.000 1.694) 2.949 4.010 ( -2.940 0.000 -1.824) 3.460 4.010 ( -2.940 0.000 1.824) 3.460 4.141 ( -2.465 0.000 -0.015) 2.466 4.141 ( -2.465 0.000 0.015) 2.466 5.353 ( -2.321 0.000 -0.043) 2.321 5.353 ( -2.321 0.000 0.043) 2.321 5.452 ( 3.526 0.000 -0.667) 3.589 5.452 ( 3.526 0.000 0.667) 3.589 5.519 ( 6.278 0.000 -0.051) 6.278 5.519 ( 6.278 0.000 0.051) 6.278 5.842 ( -7.917 0.000 -0.185) 7.920 5.842 ( -7.917 0.000 0.185) 7.920 6.508 ( -2.900 0.000 -0.002) 2.900 6.508 ( -2.900 0.000 0.002) 2.900 6.625 ( -0.354 0.000 -0.050) 0.358 6.625 ( -0.354 0.000 0.050) 0.358 6.990 ( 4.815 0.000 -0.485) 4.839 6.990 ( 4.815 0.000 0.485) 4.839 7.098 ( 4.065 0.000 -0.031) 4.065 7.098 ( 4.065 0.000 0.031) 4.065 7.186 ( 1.560 0.000 -1.056) 1.884 7.186 ( 1.560 0.000 1.056) 1.884 7.379 ( -1.913 0.000 -0.004) 1.913 7.379 ( -1.913 0.000 0.004) 1.913 7.476 ( 3.505 0.000 -0.649) 3.565 7.476 ( 3.505 0.000 0.649) 3.565 7.720 ( -1.648 0.000 -0.005) 1.648 7.720 ( -1.648 0.000 0.005) 1.648 7.909 ( 3.720 0.000 -0.202) 3.726 7.909 ( 3.720 0.000 0.202) 3.726 8.128 ( -0.839 0.000 -0.039) 0.840 8.128 ( -0.839 0.000 0.039) 0.840 8.225 ( 2.381 0.000 -0.368) 2.410 8.225 ( 2.381 0.000 0.368) 2.410 8.393 ( 5.228 0.000 -0.093) 5.229 8.393 ( 5.228 0.000 0.093) 5.229 8.484 ( 1.257 0.000 -0.033) 1.257 8.484 ( 1.257 0.000 0.033) 1.257 9.044 ( -13.882 0.000 -0.028) 13.882 9.044 ( -13.882 0.000 0.028) 13.882 ======================= Grid point 116 (40/54) ======================= q-point: ( 0.30 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.716 ( 7.756 0.000 -0.571) 7.777 0.716 ( 7.756 0.000 0.571) 7.777 1.095 ( 2.846 0.000 -3.903) 4.830 1.095 ( 2.846 0.000 3.903) 4.830 1.289 ( 3.193 0.000 -1.260) 3.433 1.289 ( 3.193 0.000 1.260) 3.433 1.590 ( -1.528 0.000 -1.672) 2.265 1.590 ( -1.528 0.000 1.672) 2.265 1.642 ( 2.336 0.000 -2.759) 3.615 1.642 ( 2.336 0.000 2.759) 3.615 1.719 ( 0.282 0.000 -0.106) 0.301 1.719 ( 0.282 0.000 0.106) 0.301 1.845 ( 2.012 0.000 -0.000) 2.012 1.845 ( 2.012 0.000 0.000) 2.012 1.881 ( -6.377 0.000 -0.000) 6.377 1.881 ( -6.377 0.000 0.000) 6.377 2.069 ( -3.771 0.000 -1.052) 3.915 2.069 ( -3.771 0.000 1.052) 3.915 2.209 ( 0.588 0.000 -0.193) 0.619 2.209 ( 0.588 0.000 0.193) 0.619 2.748 ( 9.814 0.000 -0.815) 9.848 2.748 ( 9.814 0.000 0.815) 9.848 2.815 ( 3.474 0.000 -0.822) 3.570 2.815 ( 3.474 0.000 0.822) 3.570 3.115 ( -5.726 0.000 -0.013) 5.726 3.115 ( -5.726 0.000 0.013) 5.726 3.149 ( 2.120 0.000 -0.050) 2.120 3.149 ( 2.120 0.000 0.050) 2.120 3.578 ( 2.683 0.000 -0.008) 2.683 3.578 ( 2.683 0.000 0.008) 2.683 3.820 ( 2.520 0.000 -2.323) 3.427 3.820 ( 2.520 0.000 2.323) 3.427 3.941 ( -4.036 0.000 -1.675) 4.370 3.941 ( -4.036 0.000 1.675) 4.370 4.085 ( -3.156 0.000 -1.522) 3.504 4.085 ( -3.156 0.000 1.522) 3.504 5.277 ( -3.868 0.000 -0.845) 3.959 5.277 ( -3.868 0.000 0.845) 3.959 5.547 ( 3.911 0.000 -0.439) 3.935 5.547 ( 3.911 0.000 0.439) 3.935 5.641 ( 5.645 0.000 -0.268) 5.652 5.641 ( 5.645 0.000 0.268) 5.652 5.670 ( -8.461 0.000 -0.480) 8.474 5.670 ( -8.461 0.000 0.480) 8.474 6.457 ( -2.103 0.000 -0.277) 2.121 6.457 ( -2.103 0.000 0.277) 2.121 6.624 ( 0.123 0.000 -0.166) 0.207 6.624 ( 0.123 0.000 0.166) 0.207 7.087 ( 4.797 0.000 -0.398) 4.813 7.087 ( 4.797 0.000 0.398) 4.813 7.171 ( 3.347 0.000 -0.000) 3.347 7.171 ( 3.347 0.000 0.000) 3.347 7.219 ( 1.656 0.000 -0.648) 1.779 7.219 ( 1.656 0.000 0.648) 1.779 7.356 ( -0.323 0.000 -0.016) 0.324 7.356 ( -0.323 0.000 0.016) 0.324 7.531 ( 2.138 0.000 -0.389) 2.173 7.531 ( 2.138 0.000 0.389) 2.173 7.681 ( -2.231 0.000 -0.274) 2.248 7.681 ( -2.231 0.000 0.274) 2.248 7.971 ( 2.369 0.000 -0.102) 2.371 7.971 ( 2.369 0.000 0.102) 2.371 8.103 ( -1.581 0.000 -0.013) 1.581 8.103 ( -1.581 0.000 0.013) 1.581 8.278 ( 2.724 0.000 -0.379) 2.750 8.278 ( 2.724 0.000 0.379) 2.750 8.474 ( -1.387 0.000 -0.069) 1.389 8.474 ( -1.387 0.000 0.069) 1.389 8.503 ( 3.548 0.000 -0.047) 3.548 8.503 ( 3.548 0.000 0.047) 3.548 8.787 ( -10.398 0.000 -0.099) 10.399 8.787 ( -10.398 0.000 0.099) 10.399 ======================= Grid point 118 (41/54) ======================= q-point: ( 0.40 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.874 ( 8.054 0.000 -5.014) 9.487 0.874 ( 8.054 0.000 5.014) 9.487 1.133 ( 0.268 0.000 -1.865) 1.884 1.133 ( 0.268 0.000 1.865) 1.884 1.289 ( -1.810 0.000 -1.437) 2.311 1.289 ( -1.810 0.000 1.437) 2.311 1.416 ( -10.675 0.000 -1.066) 10.728 1.416 ( -10.675 0.000 1.066) 10.728 1.625 ( -2.534 0.000 -0.719) 2.634 1.625 ( -2.534 0.000 0.719) 2.634 1.772 ( 3.404 0.000 -0.713) 3.478 1.772 ( 3.404 0.000 0.713) 3.478 1.817 ( 0.126 0.000 -0.456) 0.473 1.817 ( 0.126 0.000 0.456) 0.473 1.880 ( -1.464 0.000 -0.126) 1.469 1.880 ( -1.464 0.000 0.126) 1.469 2.010 ( -0.095 0.000 -1.101) 1.105 2.010 ( -0.095 0.000 1.101) 1.105 2.333 ( 8.269 0.000 -0.389) 8.279 2.333 ( 8.269 0.000 0.389) 8.279 2.782 ( -6.030 0.000 -0.089) 6.031 2.782 ( -6.030 0.000 0.089) 6.031 2.898 ( 3.668 0.000 -0.071) 3.669 2.898 ( 3.668 0.000 0.071) 3.669 3.056 ( 1.782 0.000 -0.842) 1.971 3.056 ( 1.782 0.000 0.842) 1.971 3.262 ( 6.997 0.000 -0.111) 6.998 3.262 ( 6.997 0.000 0.111) 6.998 3.617 ( 1.227 0.000 -0.005) 1.227 3.617 ( 1.227 0.000 0.005) 1.227 3.855 ( -4.383 0.000 -1.424) 4.609 3.855 ( -4.383 0.000 1.424) 4.609 3.872 ( 2.664 0.000 -3.303) 4.244 3.872 ( 2.664 0.000 3.303) 4.244 4.022 ( -3.095 0.000 -2.595) 4.039 4.022 ( -3.095 0.000 2.595) 4.039 5.230 ( -0.552 0.000 -0.410) 0.688 5.230 ( -0.552 0.000 0.410) 0.688 5.458 ( -8.441 0.000 -0.913) 8.491 5.458 ( -8.441 0.000 0.913) 8.491 5.656 ( 2.821 0.000 -0.001) 2.821 5.656 ( 2.821 0.000 0.001) 2.821 5.730 ( 3.222 0.000 -0.253) 3.232 5.730 ( 3.222 0.000 0.253) 3.232 6.427 ( -0.996 0.000 -0.299) 1.040 6.427 ( -0.996 0.000 0.299) 1.040 6.627 ( 0.145 0.000 -0.171) 0.225 6.627 ( 0.145 0.000 0.171) 0.225 7.163 ( 2.508 0.000 -0.015) 2.508 7.163 ( 2.508 0.000 0.015) 2.508 7.225 ( 1.790 0.000 -0.004) 1.790 7.225 ( 1.790 0.000 0.004) 1.790 7.255 ( 2.326 0.000 -0.085) 2.328 7.255 ( 2.326 0.000 0.085) 2.328 7.364 ( 0.849 0.000 -0.011) 0.849 7.364 ( 0.849 0.000 0.011) 0.849 7.565 ( 1.475 0.000 -0.242) 1.495 7.565 ( 1.475 0.000 0.242) 1.495 7.637 ( -2.163 0.000 -0.451) 2.209 7.637 ( -2.163 0.000 0.451) 2.209 7.994 ( -0.135 0.000 -0.008) 0.135 7.994 ( -0.135 0.000 0.008) 0.135 8.074 ( -1.142 0.000 -0.048) 1.143 8.074 ( -1.142 0.000 0.048) 1.143 8.323 ( 1.531 0.000 -0.156) 1.539 8.323 ( 1.531 0.000 0.156) 1.539 8.363 ( -6.668 0.000 -0.173) 6.670 8.363 ( -6.668 0.000 0.173) 6.670 8.577 ( 2.906 0.000 -0.214) 2.913 8.577 ( 2.906 0.000 0.214) 2.913 8.682 ( -1.484 0.000 -0.000) 1.484 8.682 ( -1.484 0.000 0.000) 1.484 ======================= Grid point 120 (42/54) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.992 ( 0.000 0.000 0.000) 0.000 0.992 ( 0.000 0.000 0.000) 0.000 1.096 ( 0.000 0.000 0.000) 0.000 1.096 ( 0.000 0.000 0.000) 0.000 1.265 ( 0.000 0.000 0.000) 0.000 1.265 ( 0.000 0.000 0.000) 0.000 1.305 ( 0.000 0.000 0.000) 0.000 1.305 ( 0.000 0.000 0.000) 0.000 1.595 ( 0.000 0.000 0.000) 0.000 1.595 ( 0.000 0.000 0.000) 0.000 1.801 ( 0.000 0.000 0.000) 0.000 1.801 ( 0.000 0.000 0.000) 0.000 1.824 ( 0.000 0.000 0.000) 0.000 1.824 ( 0.000 0.000 0.000) 0.000 1.863 ( 0.000 0.000 0.000) 0.000 1.863 ( 0.000 0.000 0.000) 0.000 2.018 ( 0.000 0.000 0.000) 0.000 2.018 ( 0.000 0.000 0.000) 0.000 2.440 ( 0.000 0.000 0.000) 0.000 2.440 ( 0.000 0.000 0.000) 0.000 2.690 ( 0.000 0.000 0.000) 0.000 2.690 ( 0.000 0.000 0.000) 0.000 2.928 ( 0.000 0.000 0.000) 0.000 2.928 ( 0.000 0.000 0.000) 0.000 3.083 ( 0.000 0.000 0.000) 0.000 3.083 ( 0.000 0.000 0.000) 0.000 3.354 ( 0.000 0.000 0.000) 0.000 3.354 ( 0.000 0.000 0.000) 0.000 3.628 ( 0.000 0.000 0.000) 0.000 3.628 ( 0.000 0.000 0.000) 0.000 3.799 ( 0.000 0.000 0.000) 0.000 3.799 ( 0.000 0.000 0.000) 0.000 3.911 ( 0.000 0.000 -0.000) 0.000 3.911 ( 0.000 0.000 -0.000) 0.000 3.980 ( 0.000 0.000 0.000) 0.000 3.980 ( 0.000 0.000 0.000) 0.000 5.242 ( 0.000 0.000 0.000) 0.000 5.242 ( 0.000 0.000 0.000) 0.000 5.351 ( 0.000 0.000 0.000) 0.000 5.351 ( 0.000 0.000 0.000) 0.000 5.685 ( 0.000 0.000 0.000) 0.000 5.685 ( 0.000 0.000 0.000) 0.000 5.762 ( 0.000 0.000 0.000) 0.000 5.762 ( 0.000 0.000 0.000) 0.000 6.417 ( 0.000 0.000 0.000) 0.000 6.417 ( 0.000 0.000 0.000) 0.000 6.629 ( 0.000 0.000 0.000) 0.000 6.629 ( 0.000 0.000 0.000) 0.000 7.185 ( 0.000 0.000 0.000) 0.000 7.185 ( 0.000 0.000 0.000) 0.000 7.241 ( 0.000 0.000 0.000) 0.000 7.241 ( 0.000 0.000 0.000) 0.000 7.288 ( 0.000 0.000 0.000) 0.000 7.288 ( 0.000 0.000 0.000) 0.000 7.374 ( 0.000 0.000 0.000) 0.000 7.374 ( 0.000 0.000 0.000) 0.000 7.590 ( 0.000 0.000 0.000) 0.000 7.590 ( 0.000 0.000 0.000) 0.000 7.604 ( -0.000 0.000 0.000) 0.000 7.604 ( -0.000 0.000 0.000) 0.000 7.985 ( 0.000 0.000 0.000) 0.000 7.985 ( 0.000 0.000 0.000) 0.000 8.063 ( 0.000 0.000 0.000) 0.000 8.063 ( 0.000 0.000 0.000) 0.000 8.287 ( 0.000 0.000 0.000) 0.000 8.287 ( 0.000 0.000 0.000) 0.000 8.341 ( 0.000 0.000 0.000) 0.000 8.341 ( 0.000 0.000 0.000) 0.000 8.607 ( 0.000 0.000 0.000) 0.000 8.607 ( 0.000 0.000 0.000) 0.000 8.673 ( 0.000 0.000 0.000) 0.000 8.673 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 132 (43/54) ======================= q-point: ( 0.00 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.597 ( 0.000 8.573 -9.657) 12.913 0.597 ( 0.000 8.573 9.657) 12.913 0.845 ( 0.000 14.063 -3.904) 14.595 0.845 ( 0.000 14.063 3.904) 14.595 0.937 ( 0.000 -0.908 -0.523) 1.048 0.937 ( 0.000 -0.908 0.523) 1.048 1.048 ( 0.000 12.265 -3.187) 12.673 1.048 ( 0.000 12.265 3.187) 12.673 1.492 ( 0.000 3.853 -1.621) 4.180 1.492 ( 0.000 3.853 1.621) 4.180 1.643 ( 0.000 -3.321 -1.460) 3.627 1.643 ( 0.000 -3.321 1.460) 3.627 1.925 ( 0.000 3.263 -4.587) 5.629 1.925 ( 0.000 3.263 4.587) 5.629 2.150 ( 0.000 -6.468 -2.303) 6.866 2.150 ( 0.000 -6.468 2.303) 6.866 2.262 ( 0.000 -1.460 -1.086) 1.819 2.262 ( 0.000 -1.460 1.086) 1.819 2.369 ( 0.000 -4.247 -0.019) 4.247 2.369 ( 0.000 -4.247 0.019) 4.247 2.568 ( 0.000 7.215 -2.499) 7.635 2.568 ( 0.000 7.215 2.499) 7.635 2.793 ( 0.000 0.683 -0.211) 0.715 2.793 ( 0.000 0.683 0.211) 0.715 3.042 ( 0.000 -9.596 -0.011) 9.596 3.042 ( 0.000 -9.596 0.011) 9.596 3.158 ( 0.000 -7.649 -0.084) 7.649 3.158 ( 0.000 -7.649 0.084) 7.649 3.598 ( 0.000 3.239 -0.057) 3.240 3.598 ( 0.000 3.239 0.057) 3.240 3.750 ( 0.000 3.683 -3.201) 4.880 3.750 ( 0.000 3.683 3.201) 4.880 4.076 ( 0.000 0.630 -1.804) 1.910 4.076 ( 0.000 0.630 1.804) 1.910 4.179 ( 0.000 -1.202 -1.725) 2.102 4.179 ( 0.000 -1.202 1.725) 2.102 5.257 ( 0.000 -0.290 -1.525) 1.552 5.257 ( 0.000 -0.290 1.525) 1.552 5.462 ( 0.000 5.230 -0.219) 5.235 5.462 ( 0.000 5.230 0.219) 5.235 5.464 ( 0.000 -0.731 -0.161) 0.748 5.464 ( 0.000 -0.731 0.161) 0.748 5.957 ( 0.000 -4.822 -0.241) 4.828 5.957 ( 0.000 -4.822 0.241) 4.828 6.598 ( 0.000 0.494 -0.487) 0.694 6.598 ( 0.000 0.494 0.487) 0.694 6.643 ( 0.000 -0.653 -0.380) 0.755 6.643 ( 0.000 -0.653 0.380) 0.755 6.879 ( 0.000 1.176 -0.178) 1.189 6.879 ( 0.000 1.176 0.178) 1.189 6.960 ( 0.000 -0.516 -0.930) 1.063 6.960 ( 0.000 -0.516 0.930) 1.063 7.214 ( 0.000 5.212 -0.343) 5.223 7.214 ( 0.000 5.212 0.343) 5.223 7.364 ( 0.000 1.157 -1.308) 1.746 7.364 ( 0.000 1.157 1.308) 1.746 7.448 ( 0.000 -0.203 -0.301) 0.363 7.448 ( 0.000 -0.203 0.301) 0.363 7.647 ( 0.000 -6.102 -0.003) 6.102 7.647 ( 0.000 -6.102 0.003) 6.102 7.900 ( 0.000 5.805 -0.602) 5.837 7.900 ( 0.000 5.805 0.602) 5.837 8.125 ( 0.000 -1.384 -0.067) 1.386 8.125 ( 0.000 -1.384 0.067) 1.386 8.198 ( 0.000 -0.115 -0.142) 0.183 8.198 ( 0.000 -0.115 0.142) 0.183 8.221 ( 0.000 -1.608 -0.087) 1.611 8.221 ( 0.000 -1.608 0.087) 1.611 8.559 ( 0.000 9.730 -0.519) 9.744 8.559 ( 0.000 9.730 0.519) 9.744 9.284 ( 0.000 -8.888 -0.494) 8.902 9.284 ( 0.000 -8.888 0.494) 8.902 ======================= Grid point 134 (44/54) ======================= q-point: ( 0.10 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.615 ( 1.961 9.099 0.000) 9.308 0.663 ( -3.305 6.014 0.000) 6.863 0.665 ( 3.899 1.946 -0.000) 4.358 0.825 ( 6.329 4.080 0.000) 7.530 0.953 ( 1.511 -2.888 0.000) 3.259 1.008 ( 4.503 -1.261 0.000) 4.677 1.250 ( 17.260 13.675 0.000) 22.021 1.336 ( 12.167 5.777 -0.000) 13.468 1.476 ( 1.480 6.907 0.000) 7.064 1.549 ( 2.958 1.319 0.000) 3.238 1.634 ( 0.153 -2.794 0.000) 2.798 1.649 ( 0.419 -0.307 -0.000) 0.519 1.881 ( -1.776 0.699 0.000) 1.909 1.935 ( -1.946 0.615 0.000) 2.041 2.003 ( -6.317 -8.707 0.000) 10.757 2.153 ( -7.688 -5.303 0.000) 9.340 2.206 ( -3.467 -1.887 0.000) 3.947 2.283 ( 1.321 0.595 0.000) 1.449 2.342 ( 3.977 0.631 0.000) 4.027 2.352 ( -7.226 -1.500 0.000) 7.380 2.628 ( 7.951 3.978 0.000) 8.890 2.636 ( 4.319 3.948 0.000) 5.851 2.749 ( -8.716 -1.600 0.000) 8.862 2.766 ( -6.386 0.284 0.000) 6.392 2.926 ( 1.729 -3.911 0.000) 4.277 2.943 ( -2.166 -6.274 0.000) 6.637 3.295 ( 8.721 -6.378 0.000) 10.804 3.348 ( 9.744 -6.574 0.000) 11.755 3.540 ( -4.313 5.411 0.000) 6.920 3.591 ( -3.248 5.726 0.000) 6.583 3.704 ( -0.979 1.468 0.000) 1.764 3.788 ( 1.246 2.371 0.000) 2.678 4.052 ( -1.916 0.550 -0.000) 1.993 4.072 ( -0.881 0.895 0.000) 1.256 4.154 ( -1.806 -1.400 0.000) 2.285 4.181 ( -0.665 -0.779 0.000) 1.025 5.279 ( 2.903 -0.947 0.000) 3.053 5.300 ( 3.428 -1.000 0.000) 3.571 5.433 ( -2.193 -2.701 0.000) 3.479 5.438 ( -2.249 -2.168 0.000) 3.124 5.485 ( 2.497 6.395 0.000) 6.865 5.505 ( 3.071 5.932 0.000) 6.680 5.918 ( -3.815 -4.385 0.000) 5.812 5.922 ( -3.702 -4.235 -0.000) 5.625 6.570 ( -2.349 0.661 0.000) 2.440 6.574 ( -2.261 0.861 0.000) 2.419 6.629 ( -0.932 -0.780 0.000) 1.215 6.633 ( -0.975 -0.608 0.000) 1.150 6.912 ( 3.203 0.811 0.000) 3.304 6.919 ( 3.694 1.193 0.000) 3.882 6.992 ( 3.268 -1.200 0.000) 3.482 7.011 ( 3.978 -0.816 0.000) 4.061 7.178 ( -0.878 2.666 0.000) 2.807 7.232 ( -0.181 4.544 0.000) 4.548 7.365 ( -0.233 -1.791 0.000) 1.806 7.408 ( -0.413 -1.027 0.000) 1.107 7.441 ( 2.214 2.748 0.000) 3.529 7.446 ( 1.583 1.600 0.000) 2.250 7.657 ( 1.238 -5.123 0.000) 5.270 7.679 ( 1.946 -4.948 0.000) 5.317 7.905 ( 1.000 5.327 0.000) 5.420 7.921 ( 1.610 5.092 0.000) 5.341 8.121 ( -0.244 -1.398 0.000) 1.419 8.127 ( -0.044 -1.240 0.000) 1.241 8.193 ( 0.695 0.067 0.000) 0.698 8.203 ( 0.628 0.440 0.000) 0.767 8.258 ( 3.146 -2.546 0.000) 4.047 8.260 ( 3.073 -2.359 0.000) 3.875 8.561 ( 0.472 8.838 0.000) 8.851 8.571 ( 1.012 9.205 0.000) 9.260 9.198 ( -7.998 -7.666 0.000) 11.078 9.209 ( -7.642 -7.287 0.000) 10.559 ======================= Grid point 136 (45/54) ======================= q-point: ( 0.20 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.644 ( 4.513 4.540 -0.000) 6.402 0.650 ( 3.669 6.566 0.000) 7.522 0.951 ( 3.783 -3.734 -0.000) 5.315 0.969 ( 19.007 -5.391 0.000) 19.757 1.094 ( 3.773 0.325 0.000) 3.787 1.104 ( 12.470 -4.157 -0.000) 13.144 1.445 ( 2.449 -1.234 0.000) 2.742 1.482 ( 6.348 0.244 0.000) 6.352 1.535 ( 1.621 -4.016 0.000) 4.331 1.580 ( 0.212 -5.016 0.000) 5.021 1.671 ( 0.580 0.850 0.000) 1.029 1.678 ( 1.516 -1.599 -0.000) 2.204 1.841 ( -1.818 0.312 0.000) 1.844 1.858 ( -3.032 2.398 0.000) 3.866 1.973 ( 3.158 1.088 0.000) 3.340 2.026 ( -4.106 -1.511 0.000) 4.375 2.145 ( -2.609 2.235 0.000) 3.436 2.181 ( -7.951 -0.236 0.000) 7.954 2.310 ( -1.407 -0.261 0.000) 1.431 2.329 ( -6.864 -1.024 0.000) 6.940 2.589 ( -6.571 -0.837 0.000) 6.624 2.609 ( -1.331 -1.004 0.000) 1.667 2.745 ( 5.505 -0.527 0.000) 5.531 2.797 ( 8.429 1.522 0.000) 8.565 2.986 ( 3.499 -0.086 0.000) 3.500 3.013 ( 4.932 2.816 0.000) 5.679 3.394 ( -2.505 3.374 0.000) 4.202 3.465 ( 1.029 1.056 0.000) 1.475 3.475 ( -5.589 7.531 -0.000) 9.378 3.515 ( 5.254 -0.741 0.000) 5.306 3.715 ( 1.395 -2.412 0.000) 2.787 3.803 ( 0.404 0.239 0.000) 0.469 4.004 ( -2.753 0.784 0.000) 2.862 4.040 ( -2.426 1.463 0.000) 2.833 4.114 ( -2.009 -1.297 0.000) 2.391 4.150 ( -2.559 -0.401 0.000) 2.590 5.342 ( -1.594 -0.806 0.000) 1.786 5.345 ( 0.534 -0.814 -0.000) 0.974 5.400 ( 1.623 -2.632 0.000) 3.092 5.424 ( 3.652 -3.081 0.000) 4.778 5.556 ( 4.355 3.848 0.000) 5.811 5.577 ( 3.981 3.454 0.000) 5.270 5.812 ( -6.824 -2.844 0.000) 7.393 5.815 ( -6.964 -2.713 0.000) 7.474 6.519 ( -2.618 1.172 0.000) 2.868 6.524 ( -2.612 1.386 0.000) 2.957 6.614 ( -0.528 -1.076 0.000) 1.199 6.616 ( -0.586 -0.920 0.000) 1.091 6.993 ( 4.679 0.644 0.000) 4.723 7.008 ( 5.044 1.319 0.000) 5.213 7.068 ( 4.023 -1.641 0.000) 4.345 7.096 ( 4.455 -0.753 0.000) 4.519 7.181 ( 0.970 0.685 0.000) 1.188 7.229 ( 0.143 2.485 0.000) 2.489 7.334 ( -1.825 -3.081 0.000) 3.582 7.370 ( -1.938 -1.586 0.000) 2.505 7.505 ( 3.154 2.428 0.000) 3.981 7.510 ( 3.355 2.939 -0.000) 4.460 7.675 ( 0.232 -3.021 0.000) 3.030 7.702 ( 0.162 -2.515 0.000) 2.520 7.935 ( 1.936 3.128 0.000) 3.679 7.958 ( 2.078 3.418 0.000) 4.000 8.112 ( -0.820 -1.388 0.000) 1.612 8.121 ( -0.640 -0.975 0.000) 1.167 8.225 ( 2.336 0.252 -0.000) 2.349 8.230 ( 2.100 0.370 0.000) 2.133 8.326 ( 3.482 -3.640 0.000) 5.037 8.331 ( 3.960 -3.835 0.000) 5.512 8.575 ( 0.790 7.082 0.000) 7.126 8.597 ( 1.467 7.588 0.000) 7.728 8.994 ( -11.970 -4.505 0.000) 12.789 9.009 ( -11.801 -3.850 0.000) 12.413 ======================= Grid point 138 (46/54) ======================= q-point: ( 0.30 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.757 ( 6.270 4.604 0.000) 7.779 0.771 ( 7.552 4.382 -0.000) 8.731 1.038 ( 4.900 -2.785 0.000) 5.636 1.133 ( 0.822 -0.034 0.000) 0.823 1.274 ( 8.532 -0.811 -0.000) 8.570 1.280 ( 4.269 -1.141 0.000) 4.418 1.476 ( -2.068 -5.453 0.000) 5.832 1.546 ( 2.395 -8.647 0.000) 8.973 1.561 ( -1.657 -7.733 0.000) 7.908 1.608 ( 6.903 -5.013 0.000) 8.531 1.656 ( -1.460 -1.252 0.000) 1.923 1.671 ( 2.251 -0.786 -0.000) 2.385 1.819 ( -0.278 3.047 0.000) 3.060 1.874 ( 2.063 2.099 0.000) 2.943 1.970 ( -4.125 4.827 0.000) 6.349 1.980 ( -0.868 -2.142 0.000) 2.312 2.062 ( -7.820 7.592 0.000) 10.899 2.158 ( -6.412 3.253 0.000) 7.190 2.172 ( 2.278 -1.749 0.000) 2.872 2.211 ( -0.079 -0.425 0.000) 0.433 2.605 ( 5.531 -6.041 0.000) 8.190 2.657 ( 4.007 -4.106 0.000) 5.738 2.818 ( 1.124 -6.581 0.000) 6.677 2.922 ( 1.826 -8.716 0.000) 8.906 3.015 ( -0.425 11.063 0.000) 11.071 3.086 ( 2.123 7.585 0.000) 7.877 3.330 ( 0.456 10.103 0.000) 10.113 3.366 ( -2.995 10.569 0.000) 10.986 3.518 ( 2.189 -3.274 0.000) 3.939 3.610 ( 3.598 0.080 0.000) 3.599 3.742 ( 0.888 -5.780 0.000) 5.847 3.803 ( -0.606 -2.731 0.000) 2.798 3.951 ( -2.359 1.667 0.000) 2.889 3.980 ( -3.401 2.270 0.000) 4.089 4.080 ( -1.400 -0.530 -0.000) 1.497 4.081 ( -4.259 -0.322 0.000) 4.271 5.291 ( -2.381 1.639 0.000) 2.891 5.300 ( -2.328 2.083 0.000) 3.124 5.501 ( 5.762 -3.649 0.000) 6.820 5.519 ( 4.411 -3.117 0.000) 5.401 5.635 ( 0.983 -0.208 0.000) 1.005 5.652 ( 2.999 0.397 0.000) 3.025 5.662 ( -7.524 -0.562 0.000) 7.545 5.670 ( -4.645 -0.041 0.000) 4.645 6.474 ( -1.869 1.672 0.000) 2.508 6.479 ( -1.881 1.873 0.000) 2.654 6.609 ( -0.079 -1.454 0.000) 1.457 6.611 ( -0.035 -1.317 0.000) 1.318 7.085 ( 4.351 0.373 0.000) 4.367 7.109 ( 4.974 1.544 0.000) 5.208 7.142 ( 3.496 -1.590 0.000) 3.840 7.178 ( 3.697 -0.192 0.000) 3.702 7.209 ( 1.740 -0.156 0.000) 1.747 7.239 ( 0.849 1.127 0.000) 1.411 7.315 ( 0.034 -2.809 0.000) 2.810 7.345 ( -0.478 -1.525 0.000) 1.598 7.555 ( 1.945 2.119 0.000) 2.876 7.562 ( 1.850 2.515 0.000) 3.122 7.664 ( -1.154 -1.007 0.000) 1.532 7.688 ( -1.456 -0.311 0.000) 1.489 7.974 ( 1.787 0.972 0.000) 2.035 7.996 ( 1.494 1.803 0.000) 2.341 8.088 ( -1.527 -1.273 0.000) 1.988 8.101 ( -1.342 -0.608 0.000) 1.473 8.274 ( 2.348 -0.153 -0.000) 2.353 8.276 ( 2.225 -0.107 0.000) 2.228 8.386 ( 2.257 -4.084 0.000) 4.666 8.401 ( 2.432 -4.462 0.000) 5.081 8.577 ( -0.978 5.050 0.000) 5.144 8.610 ( -0.961 5.496 0.000) 5.580 8.772 ( -8.779 -1.096 0.000) 8.847 8.791 ( -8.848 -0.233 0.000) 8.851 ======================= Grid point 140 (47/54) ======================= q-point: ( 0.40 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.894 ( 7.694 3.433 0.000) 8.425 0.918 ( 7.104 2.525 -0.000) 7.540 1.107 ( 1.410 -2.342 0.000) 2.733 1.135 ( -0.604 -0.351 -0.000) 0.699 1.287 ( -3.426 1.284 0.000) 3.659 1.326 ( 1.496 3.669 0.000) 3.962 1.427 ( -2.356 3.692 0.000) 4.380 1.502 ( -6.118 2.896 0.000) 6.769 1.556 ( -2.621 -2.155 0.000) 3.393 1.628 ( 3.504 -2.132 0.000) 4.102 1.735 ( 2.969 -2.136 0.000) 3.658 1.753 ( 3.585 -0.932 0.000) 3.704 1.844 ( 1.573 1.250 0.000) 2.009 1.850 ( -3.388 -1.791 0.000) 3.832 1.911 ( -3.244 2.294 0.000) 3.973 1.937 ( -2.971 8.783 0.000) 9.272 1.991 ( -2.877 -0.491 0.000) 2.918 2.012 ( 1.967 -0.909 0.000) 2.167 2.308 ( 8.405 -1.520 0.000) 8.542 2.334 ( 9.037 -0.756 0.000) 9.068 2.698 ( -1.577 -4.628 -0.000) 4.889 2.713 ( 4.258 -9.956 0.000) 10.829 2.791 ( -1.883 -12.008 -0.000) 12.155 2.801 ( -9.867 -4.663 0.000) 10.913 3.056 ( 2.610 4.986 0.000) 5.628 3.110 ( 0.926 6.667 0.000) 6.731 3.376 ( 2.917 8.067 0.000) 8.579 3.409 ( 5.669 8.412 0.000) 10.144 3.543 ( 0.478 -4.097 0.000) 4.125 3.659 ( 1.456 1.104 0.000) 1.828 3.732 ( -1.877 -9.284 0.000) 9.472 3.769 ( -2.995 -5.174 0.000) 5.978 3.924 ( -0.276 2.284 -0.000) 2.301 3.926 ( -1.615 2.109 0.000) 2.656 3.995 ( -4.017 0.106 0.000) 4.018 4.059 ( -0.733 0.891 0.000) 1.154 5.267 ( 0.177 4.081 0.000) 4.085 5.284 ( 0.884 4.734 0.000) 4.816 5.474 ( -6.870 2.238 0.000) 7.225 5.497 ( -6.861 3.099 0.000) 7.529 5.610 ( 3.371 -3.943 0.000) 5.187 5.628 ( 2.846 -3.159 0.000) 4.252 5.707 ( 1.944 -2.357 -0.000) 3.056 5.710 ( 2.218 -1.969 0.000) 2.966 6.447 ( -0.855 2.025 0.000) 2.198 6.452 ( -0.875 2.218 0.000) 2.384 6.609 ( 0.019 -1.747 0.000) 1.747 6.612 ( 0.077 -1.591 0.000) 1.593 7.147 ( 1.703 -0.444 0.000) 1.760 7.184 ( 2.451 0.353 0.000) 2.476 7.206 ( 2.323 -0.325 0.000) 2.346 7.235 ( 1.945 0.279 0.000) 1.965 7.243 ( 2.046 -0.404 0.000) 2.085 7.270 ( 2.267 0.730 0.000) 2.382 7.329 ( 0.979 -2.533 0.000) 2.716 7.351 ( 0.765 -1.560 0.000) 1.737 7.586 ( 1.349 1.768 0.000) 2.224 7.587 ( 0.960 1.972 -0.000) 2.193 7.636 ( -1.506 0.355 0.000) 1.547 7.655 ( -1.698 0.895 0.000) 1.919 7.997 ( 0.414 0.431 0.000) 0.598 8.005 ( -0.638 0.936 0.000) 1.133 8.060 ( -0.985 -0.989 0.000) 1.396 8.074 ( -1.196 -0.447 0.000) 1.277 8.308 ( 0.715 -0.314 0.000) 0.781 8.310 ( 1.212 -0.532 0.000) 1.324 8.383 ( -3.814 0.809 -0.010) 3.899 8.383 ( -2.509 0.355 0.010) 2.534 8.570 ( 1.510 0.337 0.000) 1.547 8.580 ( 0.501 0.873 0.000) 1.006 8.686 ( -1.962 0.066 0.000) 1.963 8.693 ( -2.337 0.336 0.000) 2.361 ======================= Grid point 142 (48/54) ======================= q-point: (-0.50 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.010 ( 0.000 3.069 0.000) 3.069 1.020 ( 0.000 0.878 0.000) 0.878 1.097 ( 0.000 -0.676 0.000) 0.676 1.099 ( 0.000 0.490 0.000) 0.490 1.265 ( 0.000 1.044 0.000) 1.044 1.341 ( 0.000 6.479 0.000) 6.479 1.377 ( 0.000 10.646 0.000) 10.646 1.412 ( 0.000 -2.525 0.000) 2.525 1.543 ( 0.000 9.383 0.000) 9.383 1.664 ( 0.000 1.043 0.000) 1.043 1.768 ( 0.000 -3.759 0.000) 3.759 1.783 ( 0.000 0.766 0.000) 0.766 1.810 ( 0.000 -2.789 0.000) 2.789 1.811 ( 0.000 -2.191 0.000) 2.191 1.907 ( 0.000 2.478 0.000) 2.478 1.919 ( 0.000 8.477 0.000) 8.477 1.991 ( 0.000 -2.872 0.000) 2.872 2.025 ( 0.000 0.070 0.000) 0.070 2.433 ( 0.000 0.688 0.000) 0.688 2.467 ( 0.000 1.723 0.000) 1.723 2.637 ( 0.000 -5.271 0.000) 5.271 2.652 ( 0.000 -5.252 0.000) 5.252 2.759 ( 0.000 -12.297 0.000) 12.297 2.781 ( 0.000 -14.472 0.000) 14.472 3.084 ( 0.000 3.080 0.000) 3.080 3.121 ( 0.000 4.283 0.000) 4.283 3.420 ( 0.000 6.261 0.000) 6.261 3.487 ( 0.000 7.793 0.000) 7.793 3.540 ( -0.000 -6.095 0.000) 6.095 3.671 ( 0.000 0.731 0.000) 0.731 3.701 ( 0.000 -9.948 0.000) 9.948 3.722 ( 0.000 -4.975 0.000) 4.975 3.914 ( 0.000 0.673 0.000) 0.673 3.935 ( -0.000 -0.155 0.000) 0.155 3.941 ( 0.000 2.432 0.000) 2.432 4.052 ( 0.000 1.781 0.000) 1.781 5.283 ( 0.000 4.795 0.000) 4.795 5.313 ( 0.000 5.766 0.000) 5.766 5.387 ( 0.000 4.029 0.000) 4.029 5.405 ( 0.000 4.715 0.000) 4.715 5.646 ( 0.000 -3.631 0.000) 3.631 5.659 ( 0.000 -2.860 0.000) 2.860 5.726 ( 0.000 -3.461 0.000) 3.461 5.732 ( 0.000 -3.114 0.000) 3.114 6.439 ( 0.000 2.157 0.000) 2.157 6.443 ( 0.000 2.349 0.000) 2.349 6.609 ( 0.000 -1.860 0.000) 1.860 6.612 ( 0.000 -1.688 0.000) 1.688 7.161 ( 0.000 -0.808 0.000) 0.808 7.214 ( 0.000 1.384 0.000) 1.384 7.217 ( -0.000 -1.559 0.000) 1.559 7.254 ( 0.000 0.487 0.000) 0.487 7.276 ( 0.000 -0.487 0.000) 0.487 7.300 ( 0.000 0.564 0.000) 0.564 7.339 ( 0.000 -2.586 0.000) 2.586 7.360 ( 0.000 -1.551 0.000) 1.551 7.603 ( 0.000 1.362 0.000) 1.362 7.605 ( 0.000 1.212 0.000) 1.212 7.614 ( 0.000 1.242 0.000) 1.242 7.631 ( 0.000 1.702 0.000) 1.702 7.991 ( 0.000 0.782 0.000) 0.782 7.997 ( 0.000 0.871 0.000) 0.871 8.051 ( 0.000 -0.804 0.000) 0.804 8.062 ( 0.000 -0.646 0.000) 0.646 8.305 ( 0.000 1.732 0.000) 1.732 8.318 ( -0.000 2.658 0.000) 2.658 8.337 ( 0.000 0.167 0.000) 0.167 8.357 ( 0.000 1.102 0.000) 1.102 8.599 ( 0.000 -0.528 0.000) 0.528 8.608 ( 0.000 -0.015 0.000) 0.015 8.656 ( 0.000 -1.463 0.000) 1.463 8.666 ( 0.000 -0.993 0.000) 0.993 ======================= Grid point 154 (49/54) ======================= q-point: ( 0.00 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.710 ( 0.000 5.220 -9.496) 10.836 0.710 ( 0.000 5.220 9.496) 10.836 0.838 ( 0.000 -6.422 -4.263) 7.708 0.838 ( 0.000 -6.422 4.263) 7.708 1.192 ( 0.000 15.548 -6.267) 16.764 1.192 ( 0.000 15.548 6.267) 16.764 1.334 ( 0.000 12.079 -2.491) 12.333 1.334 ( 0.000 12.079 2.491) 12.333 1.546 ( 0.000 -3.753 -3.714) 5.280 1.546 ( 0.000 -3.753 3.714) 5.280 1.560 ( 0.000 -2.878 -0.920) 3.021 1.560 ( 0.000 -2.878 0.920) 3.021 1.950 ( 0.000 3.736 -1.716) 4.111 1.950 ( 0.000 3.736 1.716) 4.111 2.120 ( 0.000 -1.340 -0.187) 1.353 2.120 ( 0.000 -1.340 0.187) 1.353 2.154 ( 0.000 -5.832 -1.014) 5.919 2.154 ( 0.000 -5.832 1.014) 5.919 2.272 ( 0.000 -4.730 -0.650) 4.775 2.272 ( 0.000 -4.730 0.650) 4.775 2.707 ( 0.000 6.742 -2.416) 7.161 2.707 ( 0.000 6.742 2.416) 7.161 2.831 ( 0.000 0.028 -0.369) 0.370 2.831 ( 0.000 0.028 0.369) 0.370 2.873 ( 0.000 -2.985 -0.861) 3.107 2.873 ( 0.000 -2.985 0.861) 3.107 2.990 ( 0.000 -8.484 -0.059) 8.484 2.990 ( 0.000 -8.484 0.059) 8.484 3.656 ( 0.000 1.845 -0.002) 1.845 3.656 ( 0.000 1.845 0.002) 1.845 3.798 ( 0.000 1.052 -1.102) 1.523 3.798 ( 0.000 1.052 1.102) 1.523 4.092 ( 0.000 0.819 -0.474) 0.947 4.092 ( 0.000 0.819 0.474) 0.947 4.153 ( 0.000 -1.113 -0.825) 1.385 4.153 ( 0.000 -1.113 0.825) 1.385 5.288 ( 0.000 3.251 -1.954) 3.793 5.288 ( 0.000 3.251 1.954) 3.793 5.376 ( 0.000 -4.807 -1.363) 4.996 5.376 ( 0.000 -4.807 1.363) 4.996 5.640 ( 0.000 9.242 -0.221) 9.245 5.640 ( 0.000 9.242 0.221) 9.245 5.827 ( 0.000 -7.928 -0.184) 7.930 5.827 ( 0.000 -7.928 0.184) 7.930 6.611 ( 0.000 0.741 -0.438) 0.861 6.611 ( 0.000 0.741 0.438) 0.861 6.628 ( 0.000 -0.800 -0.412) 0.900 6.628 ( 0.000 -0.800 0.412) 0.900 6.904 ( 0.000 1.137 -0.003) 1.137 6.904 ( 0.000 1.137 0.003) 1.137 6.946 ( 0.000 -0.828 -0.436) 0.936 6.946 ( 0.000 -0.828 0.436) 0.936 7.301 ( 0.000 2.881 -0.777) 2.984 7.301 ( 0.000 2.881 0.777) 2.984 7.381 ( 0.000 0.075 -0.075) 0.106 7.381 ( 0.000 0.075 0.075) 0.106 7.462 ( 0.000 2.230 -0.284) 2.248 7.462 ( 0.000 2.230 0.284) 2.248 7.536 ( 0.000 -4.920 -0.380) 4.934 7.536 ( 0.000 -4.920 0.380) 4.934 8.005 ( 0.000 4.643 -0.537) 4.674 8.005 ( 0.000 4.643 0.537) 4.674 8.084 ( 0.000 -2.855 -0.207) 2.863 8.084 ( 0.000 -2.855 0.207) 2.863 8.191 ( 0.000 -0.340 -0.022) 0.341 8.191 ( 0.000 -0.340 0.022) 0.341 8.207 ( 0.000 -0.127 -0.002) 0.127 8.207 ( 0.000 -0.127 0.002) 0.127 8.789 ( 0.000 13.090 -0.273) 13.093 8.789 ( 0.000 13.090 0.273) 13.093 9.058 ( 0.000 -13.185 -0.002) 13.185 9.058 ( 0.000 -13.185 0.002) 13.185 ======================= Grid point 156 (50/54) ======================= q-point: ( 0.10 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.738 ( 0.284 5.139 -0.000) 5.147 0.751 ( 4.354 5.150 0.000) 6.744 0.849 ( 0.615 -5.371 -0.000) 5.406 0.853 ( 1.897 0.381 0.000) 1.935 1.011 ( -3.691 13.966 0.000) 14.446 1.084 ( -6.972 16.796 0.000) 18.186 1.389 ( -6.873 -15.948 0.000) 17.366 1.390 ( -0.932 -6.029 -0.000) 6.101 1.450 ( 4.132 2.633 0.000) 4.900 1.452 ( -2.732 -3.909 0.000) 4.769 1.654 ( 3.013 1.274 0.000) 3.271 1.667 ( 2.512 2.337 0.000) 3.431 1.965 ( 3.735 7.688 0.000) 8.547 1.973 ( 0.728 6.107 -0.000) 6.150 1.984 ( -4.582 6.212 0.000) 7.719 2.107 ( -4.502 -2.882 0.000) 5.346 2.149 ( 0.103 -3.996 0.000) 3.998 2.194 ( 1.864 -8.756 0.000) 8.953 2.293 ( 3.870 -2.358 0.000) 4.532 2.328 ( -2.056 -2.231 -0.000) 3.034 2.653 ( 0.267 0.160 0.000) 0.311 2.683 ( -2.399 0.837 0.000) 2.540 2.692 ( -6.994 -2.207 0.000) 7.334 2.735 ( -7.810 -3.103 0.000) 8.404 2.966 ( 8.383 8.346 0.000) 11.829 2.980 ( 9.582 7.589 0.000) 12.223 3.147 ( 10.565 -8.430 0.000) 13.516 3.167 ( 11.061 -10.679 0.000) 15.375 3.634 ( -1.794 3.318 0.000) 3.772 3.658 ( -0.332 0.942 0.000) 0.999 3.759 ( -2.814 3.111 0.000) 4.194 3.802 ( -0.621 -0.948 0.000) 1.133 4.074 ( -1.503 1.412 0.000) 2.062 4.088 ( -0.762 0.408 0.000) 0.865 4.133 ( -1.527 -0.322 0.000) 1.561 4.153 ( -0.638 -1.766 0.000) 1.878 5.292 ( 1.064 2.192 0.000) 2.437 5.309 ( 1.525 1.843 -0.000) 2.392 5.361 ( -0.910 -3.795 0.000) 3.903 5.373 ( -0.664 -3.674 0.000) 3.734 5.637 ( 0.028 8.060 0.000) 8.060 5.647 ( 0.359 7.644 0.000) 7.652 5.802 ( -2.359 -7.011 0.000) 7.397 5.808 ( -2.176 -6.940 0.000) 7.273 6.588 ( -1.817 1.083 0.000) 2.116 6.595 ( -1.679 1.130 0.000) 2.024 6.610 ( -1.295 -1.115 0.000) 1.709 6.617 ( -1.222 -1.008 0.000) 1.584 6.933 ( 3.039 1.168 0.000) 3.255 6.944 ( 3.541 0.758 0.000) 3.621 6.974 ( 2.981 -0.358 0.000) 3.002 6.989 ( 3.656 -1.256 0.000) 3.865 7.242 ( -2.670 3.540 0.000) 4.434 7.302 ( -1.830 -0.090 0.000) 1.833 7.324 ( -2.826 0.294 0.000) 2.841 7.373 ( -2.288 -2.387 0.000) 3.306 7.494 ( 3.290 3.020 0.000) 4.466 7.508 ( 3.584 3.701 0.000) 5.152 7.565 ( 2.756 -4.113 0.000) 4.951 7.587 ( 3.232 -4.293 0.000) 5.374 8.006 ( 0.175 4.527 0.000) 4.530 8.015 ( 0.686 4.204 0.000) 4.260 8.081 ( -0.189 -2.702 0.000) 2.708 8.088 ( 0.196 -2.745 0.000) 2.752 8.199 ( 1.338 0.592 0.000) 1.463 8.212 ( 0.924 0.538 0.000) 1.069 8.219 ( 2.193 -1.452 0.000) 2.630 8.227 ( 1.714 -1.081 0.000) 2.026 8.768 ( -1.719 11.638 0.000) 11.764 8.782 ( -1.024 11.754 0.000) 11.798 9.003 ( -4.978 -11.479 0.000) 12.511 9.018 ( -4.361 -11.416 0.000) 12.221 ======================= Grid point 158 (51/54) ======================= q-point: ( 0.20 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.751 ( 3.897 5.947 0.000) 7.110 0.810 ( 1.207 6.198 0.000) 6.315 0.889 ( 4.634 -1.391 0.000) 4.839 0.959 ( 8.167 0.401 0.000) 8.177 1.065 ( 5.976 1.630 0.000) 6.194 1.079 ( 6.328 4.099 0.000) 7.540 1.311 ( 0.280 -15.485 0.000) 15.488 1.312 ( -1.868 -14.219 -0.000) 14.341 1.462 ( 0.897 1.789 0.000) 2.001 1.488 ( 0.675 -0.788 0.000) 1.037 1.660 ( -1.607 0.647 0.000) 1.732 1.679 ( -0.062 -0.455 0.000) 0.459 1.915 ( -2.069 3.987 0.000) 4.492 1.954 ( -2.909 2.742 0.000) 3.998 2.043 ( -2.358 2.172 0.000) 3.206 2.064 ( 3.532 5.369 0.000) 6.427 2.159 ( -6.017 -1.247 0.000) 6.145 2.177 ( 1.768 2.035 -0.000) 2.696 2.268 ( -5.289 -4.229 0.000) 6.771 2.278 ( -1.282 -2.746 -0.000) 3.031 2.596 ( -4.705 1.818 0.000) 5.044 2.623 ( -0.449 2.517 0.000) 2.557 2.667 ( 0.448 -4.894 0.000) 4.915 2.708 ( 3.171 -5.893 0.000) 6.692 3.150 ( 9.241 11.925 0.000) 15.087 3.159 ( 7.723 9.125 0.000) 11.955 3.320 ( 6.454 -6.744 0.000) 9.334 3.373 ( 9.126 -9.752 0.000) 13.356 3.582 ( -3.343 5.657 0.000) 6.570 3.634 ( -2.494 2.588 0.000) 3.594 3.697 ( -2.993 2.183 0.000) 3.705 3.775 ( -2.113 -3.188 0.000) 3.825 4.036 ( -2.182 2.071 0.000) 3.008 4.062 ( -1.945 0.267 0.000) 1.963 4.098 ( -1.868 0.051 0.000) 1.868 4.125 ( -2.181 -1.878 0.000) 2.878 5.331 ( 0.151 -0.133 0.000) 0.201 5.333 ( 2.727 -0.239 -0.000) 2.738 5.360 ( -0.002 -1.154 0.000) 1.154 5.369 ( 2.637 -2.012 0.000) 3.317 5.640 ( 0.277 4.441 0.000) 4.450 5.651 ( 0.015 3.919 0.000) 3.919 5.739 ( -3.831 -4.143 0.000) 5.643 5.745 ( -4.073 -4.086 0.000) 5.769 6.549 ( -1.938 1.773 0.000) 2.627 6.556 ( -1.979 1.742 0.000) 2.636 6.586 ( -1.035 -1.655 0.000) 1.952 6.591 ( -1.115 -1.515 0.000) 1.881 7.011 ( 4.551 1.139 0.000) 4.691 7.030 ( 4.856 -0.112 0.000) 4.857 7.048 ( 4.361 0.550 0.000) 4.395 7.075 ( 4.752 -1.378 0.000) 4.948 7.210 ( -0.602 2.243 0.000) 2.323 7.263 ( -1.718 -2.073 0.000) 2.692 7.284 ( -1.102 1.224 0.000) 1.647 7.329 ( -1.763 -2.379 0.000) 2.961 7.558 ( 2.813 2.757 0.000) 3.939 7.575 ( 2.887 3.376 0.000) 4.442 7.614 ( 1.986 -2.973 0.000) 3.575 7.642 ( 2.072 -3.352 0.000) 3.941 8.007 ( -0.025 3.690 0.000) 3.690 8.028 ( 0.613 3.351 0.000) 3.407 8.073 ( -0.732 -2.558 0.000) 2.661 8.088 ( -0.200 -2.368 0.000) 2.377 8.238 ( 2.308 1.045 -0.000) 2.533 8.242 ( 2.025 0.899 0.000) 2.215 8.269 ( 2.664 -2.133 0.000) 3.413 8.272 ( 2.712 -2.174 -0.000) 3.476 8.726 ( -2.454 7.929 0.000) 8.300 8.753 ( -1.799 8.006 0.000) 8.206 8.877 ( -7.373 -7.106 0.000) 10.240 8.902 ( -6.904 -6.782 0.000) 9.678 ======================= Grid point 160 (52/54) ======================= q-point: ( 0.30 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.859 ( 5.644 3.732 0.000) 6.766 0.864 ( 4.420 4.438 -0.000) 6.263 0.999 ( 5.269 -0.159 0.000) 5.271 1.070 ( 2.567 -5.382 0.000) 5.962 1.250 ( 10.099 -1.215 -0.000) 10.172 1.256 ( 12.951 -1.382 0.000) 13.025 1.388 ( 7.738 -2.638 0.000) 8.175 1.416 ( 8.147 -5.219 0.000) 9.675 1.460 ( -0.704 0.839 0.000) 1.095 1.514 ( 3.489 -3.800 0.000) 5.159 1.647 ( -3.005 -0.236 0.000) 3.014 1.653 ( 1.781 -0.888 0.000) 1.990 1.884 ( -2.003 2.305 0.000) 3.054 1.895 ( -2.935 0.643 -0.000) 3.005 1.973 ( -4.198 0.413 0.000) 4.218 1.991 ( -5.942 -1.377 0.000) 6.099 2.156 ( -3.399 1.979 0.000) 3.933 2.166 ( 4.261 0.637 0.000) 4.309 2.203 ( -5.867 1.199 0.000) 5.988 2.211 ( 0.540 0.350 0.000) 0.643 2.562 ( 0.352 2.014 0.000) 2.045 2.635 ( 0.822 1.753 0.000) 1.936 2.667 ( -1.253 -6.652 0.000) 6.769 2.747 ( -0.032 -7.811 0.000) 7.811 3.261 ( 2.334 8.513 -0.000) 8.827 3.270 ( 1.331 13.061 0.000) 13.129 3.398 ( 1.946 -4.711 0.000) 5.097 3.483 ( 0.635 -5.278 0.000) 5.316 3.535 ( -0.029 6.006 0.000) 6.006 3.594 ( 0.555 3.273 0.000) 3.319 3.643 ( -2.603 -2.922 -0.000) 3.913 3.722 ( -3.078 -5.366 0.000) 6.186 3.992 ( -2.199 2.069 0.000) 3.019 4.012 ( -3.006 0.514 0.000) 3.050 4.068 ( -1.091 -0.441 -0.000) 1.177 4.072 ( -3.009 -0.594 0.000) 3.067 5.341 ( 1.162 3.367 -0.000) 3.562 5.358 ( 1.228 3.699 0.000) 3.898 5.420 ( 4.553 -4.278 0.000) 6.248 5.441 ( 4.218 -4.375 0.000) 6.077 5.633 ( -2.438 0.168 0.000) 2.444 5.643 ( -1.617 -0.777 0.000) 1.794 5.662 ( -3.000 0.285 0.000) 3.013 5.667 ( -2.127 -0.225 0.000) 2.139 6.516 ( -1.307 2.433 0.000) 2.762 6.523 ( -1.324 2.342 0.000) 2.690 6.571 ( -0.552 -2.191 0.000) 2.259 6.576 ( -0.538 -2.106 0.000) 2.174 7.098 ( 3.789 0.816 0.000) 3.875 7.116 ( 3.497 -1.068 0.000) 3.656 7.142 ( 4.959 1.598 0.000) 5.210 7.167 ( 4.415 -0.915 0.000) 4.509 7.216 ( 1.061 0.928 0.000) 1.410 7.246 ( 0.151 -1.541 0.000) 1.548 7.279 ( 0.432 0.588 0.000) 0.730 7.309 ( -0.256 -1.918 0.000) 1.935 7.600 ( 1.533 2.229 0.000) 2.705 7.616 ( 1.298 2.774 0.000) 3.063 7.639 ( 0.544 -1.646 0.000) 1.733 7.664 ( 0.283 -1.981 0.000) 2.001 8.008 ( 0.109 2.228 0.000) 2.231 8.037 ( 0.244 2.144 0.000) 2.158 8.054 ( -1.118 -2.026 0.000) 2.314 8.079 ( -0.812 -1.661 0.000) 1.849 8.281 ( 2.011 1.010 -0.000) 2.250 8.283 ( 2.044 1.090 0.000) 2.317 8.319 ( 2.420 -2.638 0.000) 3.580 8.326 ( 2.639 -3.009 0.000) 4.003 8.670 ( -3.261 4.192 0.000) 5.311 8.708 ( -3.657 4.097 0.000) 5.491 8.738 ( -5.439 -2.426 0.000) 5.955 8.770 ( -5.862 -2.027 0.000) 6.202 ======================= Grid point 162 (53/54) ======================= q-point: ( 0.40 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.963 ( 5.199 1.992 0.000) 5.567 0.973 ( 6.406 2.523 -0.000) 6.885 1.069 ( 1.978 -0.059 0.000) 1.979 1.110 ( 1.296 -2.268 -0.000) 2.612 1.345 ( -4.475 3.419 0.000) 5.632 1.382 ( -0.861 0.284 0.000) 0.906 1.521 ( 9.946 4.916 0.000) 11.095 1.529 ( -3.435 2.467 -0.000) 4.229 1.563 ( 10.196 0.528 0.000) 10.210 1.571 ( 6.249 -2.554 0.000) 6.751 1.716 ( 8.247 -2.087 0.000) 8.507 1.717 ( 2.547 -0.399 -0.000) 2.578 1.800 ( -5.141 -2.046 0.000) 5.533 1.830 ( -0.793 -3.064 0.000) 3.165 1.935 ( -1.231 1.087 0.000) 1.642 1.973 ( 3.454 -2.349 0.000) 4.177 2.073 ( -6.038 8.280 0.000) 10.248 2.123 ( -0.083 8.848 0.000) 8.849 2.247 ( 4.250 -5.841 0.000) 7.223 2.286 ( 7.364 -5.140 0.000) 8.980 2.563 ( -0.929 -3.043 0.000) 3.182 2.599 ( -5.677 -5.904 0.000) 8.191 2.626 ( -2.162 -1.166 0.000) 2.456 2.683 ( -6.459 -5.767 0.000) 8.659 3.238 ( -2.167 11.849 -0.000) 12.046 3.257 ( -1.724 7.881 0.000) 8.067 3.407 ( -0.844 -6.715 0.000) 6.768 3.463 ( -0.840 -6.497 0.000) 6.551 3.567 ( -2.876 0.203 0.000) 2.883 3.575 ( 2.740 5.043 0.000) 5.739 3.653 ( 2.060 -1.781 0.000) 2.723 3.664 ( -2.518 -5.129 0.000) 5.714 3.953 ( -1.673 0.765 -0.000) 1.839 3.954 ( -2.472 0.703 0.000) 2.570 4.019 ( -2.039 1.878 0.000) 2.772 4.054 ( -0.410 -1.286 0.000) 1.349 5.376 ( 2.228 6.468 0.000) 6.841 5.399 ( 2.825 6.474 0.000) 7.063 5.505 ( 3.677 -5.931 0.000) 6.978 5.512 ( 1.457 -2.425 0.000) 2.829 5.565 ( -1.758 0.808 0.000) 1.935 5.573 ( -3.839 3.765 0.000) 5.377 5.641 ( -0.686 -3.907 0.000) 3.966 5.654 ( -0.526 -3.541 0.000) 3.580 6.499 ( -0.499 2.989 0.000) 3.030 6.506 ( -0.485 2.959 0.000) 2.999 6.562 ( -0.319 -2.739 0.000) 2.758 6.568 ( -0.259 -2.673 0.000) 2.686 7.147 ( 1.292 0.523 0.000) 1.393 7.166 ( 1.679 -1.260 0.000) 2.099 7.227 ( 2.843 1.508 0.000) 3.218 7.238 ( 2.472 0.014 0.000) 2.472 7.240 ( 1.506 0.148 0.000) 1.513 7.267 ( 1.643 -1.826 0.000) 2.456 7.297 ( 1.180 0.362 0.000) 1.234 7.318 ( 0.945 -1.517 0.000) 1.788 7.621 ( 0.731 1.537 0.000) 1.702 7.630 ( 0.333 2.034 0.000) 2.061 7.640 ( -0.224 -0.199 0.000) 0.299 7.659 ( -0.540 -0.621 0.000) 0.823 8.011 ( 0.174 0.965 0.000) 0.981 8.027 ( -1.234 0.880 0.000) 1.516 8.037 ( -0.435 -0.912 0.000) 1.010 8.056 ( -1.327 -1.236 0.000) 1.813 8.318 ( 1.867 1.266 0.000) 2.256 8.320 ( 1.625 1.410 -0.000) 2.151 8.363 ( 1.831 -1.800 0.000) 2.567 8.368 ( 1.265 -1.905 0.000) 2.287 8.608 ( -2.288 2.947 0.000) 3.731 8.622 ( -2.916 2.597 0.000) 3.905 8.671 ( -3.008 -1.536 0.000) 3.377 8.681 ( -3.466 -1.584 0.000) 3.811 ======================= Grid point 164 (54/54) ======================= q-point: (-0.50 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.041 ( 0.000 1.434 0.000) 1.434 1.072 ( 0.000 -1.614 0.000) 1.614 1.081 ( 0.000 3.041 0.000) 3.041 1.107 ( 0.000 0.054 -0.000) 0.054 1.286 ( 0.000 0.748 0.000) 0.748 1.319 ( -0.000 -3.552 0.000) 3.552 1.499 ( 0.000 8.597 0.000) 8.597 1.628 ( 0.000 5.097 0.000) 5.097 1.644 ( 0.000 3.440 0.000) 3.440 1.713 ( -0.000 -0.969 -0.218) 0.994 1.713 ( -0.000 0.637 0.218) 0.673 1.756 ( 0.000 -2.873 0.000) 2.873 1.763 ( 0.000 -0.401 -0.000) 0.401 1.885 ( 0.000 -8.093 0.000) 8.093 1.912 ( -0.000 11.708 0.000) 11.708 1.997 ( -0.000 10.438 -0.000) 10.438 2.009 ( 0.000 -1.997 0.000) 1.997 2.131 ( 0.000 12.980 0.000) 12.980 2.365 ( 0.000 -20.364 0.000) 20.364 2.421 ( 0.000 -15.616 0.000) 15.616 2.479 ( -0.000 3.987 0.000) 3.987 2.512 ( -0.000 3.014 0.000) 3.014 2.583 ( 0.000 -6.307 0.000) 6.307 2.590 ( 0.000 -5.059 0.000) 5.059 3.219 ( 0.000 10.128 0.000) 10.128 3.235 ( 0.000 7.067 0.000) 7.067 3.391 ( 0.000 -8.371 0.000) 8.371 3.455 ( 0.000 -13.085 0.000) 13.085 3.536 ( 0.000 5.239 0.000) 5.239 3.614 ( 0.000 4.792 0.000) 4.792 3.629 ( -0.000 -4.453 0.000) 4.453 3.674 ( 0.000 -1.380 0.000) 1.380 3.928 ( 0.000 0.588 -0.000) 0.588 3.935 ( 0.000 -0.141 0.000) 0.141 3.998 ( 0.000 3.123 0.000) 3.123 4.050 ( 0.000 -1.702 0.000) 1.702 5.408 ( 0.000 7.253 0.000) 7.253 5.443 ( 0.000 6.748 0.000) 6.748 5.492 ( 0.000 5.507 0.000) 5.507 5.520 ( 0.000 6.498 0.000) 6.498 5.546 ( 0.000 -6.309 0.000) 6.309 5.580 ( 0.000 -4.477 0.000) 4.477 5.631 ( 0.000 -5.818 0.000) 5.818 5.644 ( 0.000 -5.656 0.000) 5.656 6.494 ( 0.000 3.272 0.000) 3.272 6.501 ( 0.000 3.320 0.000) 3.320 6.559 ( 0.000 -3.069 0.000) 3.069 6.565 ( 0.000 -2.971 0.000) 2.971 7.158 ( 0.000 0.622 0.000) 0.622 7.183 ( 0.000 -1.701 0.000) 1.701 7.242 ( 0.000 1.567 0.000) 1.567 7.261 ( 0.000 0.101 0.000) 0.101 7.270 ( 0.000 -0.123 0.000) 0.123 7.287 ( 0.000 -2.350 0.000) 2.350 7.311 ( 0.000 0.684 0.000) 0.684 7.330 ( 0.000 -1.271 0.000) 1.271 7.629 ( 0.000 0.959 0.000) 0.959 7.635 ( -0.000 0.504 0.000) 0.504 7.635 ( 0.000 1.609 0.000) 1.609 7.652 ( 0.000 0.122 0.000) 0.122 8.011 ( 0.000 1.220 0.000) 1.220 8.014 ( 0.000 0.819 0.000) 0.819 8.032 ( 0.000 -1.048 0.000) 1.048 8.039 ( 0.000 -1.466 0.000) 1.466 8.339 ( -0.000 1.290 0.000) 1.290 8.346 ( 0.000 0.421 0.000) 0.421 8.371 ( 0.000 2.038 0.000) 2.038 8.380 ( 0.000 0.887 0.000) 0.887 8.594 ( 0.000 0.336 0.000) 0.336 8.613 ( 0.000 0.720 0.000) 0.720 8.620 ( -0.000 -1.995 0.000) 1.995 8.638 ( 0.000 -1.615 0.000) 1.615 =================== 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 3/14400 10.0 66.185 58.651 20.085 0.000 0.000 0.000 3/14400 20.0 26.125 23.255 5.415 0.000 0.000 0.000 3/14400 30.0 16.443 15.258 3.025 0.000 0.000 0.000 3/14400 40.0 12.362 11.883 2.123 0.000 0.000 0.000 3/14400 50.0 10.042 9.911 1.649 0.000 0.000 0.000 3/14400 60.0 8.499 8.546 1.353 0.000 0.000 0.000 3/14400 70.0 7.381 7.522 1.150 0.000 0.000 0.000 3/14400 80.0 6.529 6.718 1.001 0.000 0.000 0.000 3/14400 90.0 5.856 6.069 0.886 0.000 0.000 0.000 3/14400 100.0 5.311 5.534 0.796 0.000 0.000 0.000 3/14400 110.0 4.861 5.087 0.722 0.000 0.000 0.000 3/14400 120.0 4.483 4.706 0.661 0.000 0.000 0.000 3/14400 130.0 4.160 4.379 0.610 0.000 0.000 0.000 3/14400 140.0 3.881 4.095 0.566 0.000 0.000 0.000 3/14400 150.0 3.638 3.846 0.528 0.000 0.000 0.000 3/14400 160.0 3.424 3.626 0.495 0.000 0.000 0.000 3/14400 170.0 3.234 3.429 0.465 0.000 0.000 0.000 3/14400 180.0 3.064 3.253 0.440 0.000 0.000 0.000 3/14400 190.0 2.911 3.094 0.416 0.000 0.000 0.000 3/14400 200.0 2.773 2.951 0.396 0.000 0.000 0.000 3/14400 210.0 2.648 2.820 0.377 0.000 0.000 0.000 3/14400 220.0 2.533 2.700 0.360 0.000 0.000 0.000 3/14400 230.0 2.428 2.590 0.344 0.000 0.000 0.000 3/14400 240.0 2.332 2.488 0.330 0.000 0.000 0.000 3/14400 250.0 2.243 2.395 0.317 0.000 0.000 0.000 3/14400 260.0 2.160 2.308 0.304 0.000 0.000 0.000 3/14400 270.0 2.084 2.227 0.293 0.000 0.000 0.000 3/14400 280.0 2.012 2.152 0.283 0.000 0.000 0.000 3/14400 290.0 1.946 2.081 0.273 0.000 0.000 0.000 3/14400 300.0 1.884 2.015 0.264 0.000 0.000 0.000 3/14400 310.0 1.825 1.953 0.255 0.000 0.000 0.000 3/14400 320.0 1.770 1.895 0.248 0.000 0.000 0.000 3/14400 330.0 1.719 1.841 0.240 0.000 0.000 0.000 3/14400 340.0 1.670 1.789 0.233 0.000 0.000 0.000 3/14400 350.0 1.624 1.740 0.226 0.000 0.000 0.000 3/14400 360.0 1.580 1.694 0.220 0.000 0.000 0.000 3/14400 370.0 1.539 1.650 0.214 0.000 0.000 0.000 3/14400 380.0 1.500 1.608 0.209 0.000 0.000 0.000 3/14400 390.0 1.463 1.569 0.203 0.000 0.000 0.000 3/14400 400.0 1.427 1.531 0.198 0.000 0.000 0.000 3/14400 410.0 1.393 1.495 0.193 0.000 0.000 0.000 3/14400 420.0 1.361 1.461 0.189 0.000 0.000 0.000 3/14400 430.0 1.331 1.428 0.184 0.000 0.000 0.000 3/14400 440.0 1.301 1.397 0.180 0.000 0.000 0.000 3/14400 450.0 1.273 1.367 0.176 0.000 0.000 0.000 3/14400 460.0 1.246 1.338 0.172 0.000 0.000 0.000 3/14400 470.0 1.220 1.311 0.169 0.000 0.000 0.000 3/14400 480.0 1.196 1.284 0.165 0.000 0.000 0.000 3/14400 490.0 1.172 1.259 0.162 0.000 0.000 0.000 3/14400 500.0 1.149 1.234 0.159 0.000 0.000 0.000 3/14400 510.0 1.127 1.211 0.156 0.000 0.000 0.000 3/14400 520.0 1.106 1.188 0.153 0.000 0.000 0.000 3/14400 530.0 1.086 1.167 0.150 0.000 0.000 0.000 3/14400 540.0 1.066 1.146 0.147 0.000 0.000 0.000 3/14400 550.0 1.047 1.125 0.144 0.000 0.000 0.000 3/14400 560.0 1.029 1.106 0.142 0.000 0.000 0.000 3/14400 570.0 1.011 1.087 0.139 0.000 0.000 0.000 3/14400 580.0 0.994 1.069 0.137 0.000 0.000 0.000 3/14400 590.0 0.978 1.051 0.135 0.000 0.000 0.000 3/14400 600.0 0.962 1.034 0.132 0.000 0.000 0.000 3/14400 610.0 0.946 1.018 0.130 0.000 0.000 0.000 3/14400 620.0 0.931 1.002 0.128 0.000 0.000 0.000 3/14400 630.0 0.917 0.986 0.126 0.000 0.000 0.000 3/14400 640.0 0.903 0.971 0.124 0.000 0.000 0.000 3/14400 650.0 0.889 0.957 0.122 0.000 0.000 0.000 3/14400 660.0 0.876 0.943 0.120 0.000 0.000 0.000 3/14400 670.0 0.863 0.929 0.119 0.000 0.000 0.000 3/14400 680.0 0.851 0.915 0.117 0.000 0.000 0.000 3/14400 690.0 0.839 0.903 0.115 0.000 0.000 0.000 3/14400 700.0 0.827 0.890 0.114 0.000 0.000 0.000 3/14400 710.0 0.816 0.878 0.112 0.000 0.000 0.000 3/14400 720.0 0.804 0.866 0.110 0.000 0.000 0.000 3/14400 730.0 0.794 0.854 0.109 0.000 0.000 0.000 3/14400 740.0 0.783 0.843 0.107 0.000 0.000 0.000 3/14400 750.0 0.773 0.832 0.106 0.000 0.000 0.000 3/14400 760.0 0.763 0.821 0.105 0.000 0.000 0.000 3/14400 770.0 0.753 0.811 0.103 0.000 0.000 0.000 3/14400 780.0 0.744 0.801 0.102 0.000 0.000 0.000 3/14400 790.0 0.734 0.791 0.101 0.000 0.000 0.000 3/14400 800.0 0.725 0.781 0.099 0.000 0.000 0.000 3/14400 810.0 0.717 0.772 0.098 0.000 0.000 0.000 3/14400 820.0 0.708 0.762 0.097 0.000 0.000 0.000 3/14400 830.0 0.700 0.753 0.096 0.000 0.000 0.000 3/14400 840.0 0.691 0.745 0.095 0.000 0.000 0.000 3/14400 850.0 0.683 0.736 0.094 0.000 0.000 0.000 3/14400 860.0 0.676 0.728 0.092 0.000 0.000 0.000 3/14400 870.0 0.668 0.719 0.091 0.000 0.000 0.000 3/14400 880.0 0.660 0.711 0.090 0.000 0.000 0.000 3/14400 890.0 0.653 0.704 0.089 0.000 0.000 0.000 3/14400 900.0 0.646 0.696 0.088 0.000 0.000 0.000 3/14400 910.0 0.639 0.688 0.087 0.000 0.000 0.000 3/14400 920.0 0.632 0.681 0.086 0.000 0.000 0.000 3/14400 930.0 0.625 0.674 0.086 0.000 0.000 0.000 3/14400 940.0 0.619 0.667 0.085 0.000 0.000 0.000 3/14400 950.0 0.613 0.660 0.084 0.000 0.000 0.000 3/14400 960.0 0.606 0.653 0.083 0.000 0.000 0.000 3/14400 970.0 0.600 0.647 0.082 0.000 0.000 0.000 3/14400 980.0 0.594 0.640 0.081 0.000 0.000 0.000 3/14400 990.0 0.588 0.634 0.080 0.000 0.000 0.000 3/14400 1000.0 0.582 0.627 0.080 0.000 0.000 0.000 3/14400 Thermal conductivity related properties were written into "kappa-m1054.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:02:04]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|