----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 00:18:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 2] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3 (148) Number of symmetry operations in supercell: 36 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.867255631309888 3.964811887330729 2.974966869999996 b -6.867255631309874 3.964811887330729 2.974966869999996 c 0.000000000000007 -7.929623774661470 2.974966869999996 Atomic positions (fractional): *1 S 0.06797967377317 0.14138172031473 0.34703849781793 32.065 2 S 0.34703849781793 0.06797967377317 0.14138172031472 32.065 3 S 0.14138172031472 0.34703849781793 0.06797967377317 32.065 4 S 0.93202032622683 0.85861827968528 0.65296150218207 32.065 5 S 0.65296150218207 0.93202032622683 0.85861827968527 32.065 6 S 0.85861827968528 0.65296150218208 0.93202032622683 32.065 *7 S 0.25037802045523 0.85263796958266 0.38883077682637 32.065 8 S 0.38883077682637 0.25037802045523 0.85263796958266 32.065 9 S 0.14736203041734 0.61116922317363 0.74962197954477 32.065 10 S 0.74962197954477 0.14736203041734 0.61116922317363 32.065 11 S 0.61116922317363 0.74962197954477 0.14736203041734 32.065 12 S 0.85263796958266 0.38883077682637 0.25037802045523 32.065 *13 As 0.36152143922864 0.14990844668524 0.43279432478687 74.922 14 As 0.85009155331476 0.56720567521314 0.63847856077136 74.922 15 As 0.63847856077136 0.85009155331476 0.56720567521313 74.922 16 As 0.43279432478686 0.36152143922864 0.14990844668524 74.922 17 As 0.14990844668524 0.43279432478687 0.36152143922864 74.922 18 As 0.56720567521314 0.63847856077136 0.85009155331476 74.922 *19 Ag 0.74109027816761 0.32292987659675 0.91042061715132 107.868 20 Ag 0.91042061715132 0.74109027816761 0.32292987659675 107.868 21 Ag 0.32292987659675 0.91042061715133 0.74109027816761 107.868 22 Ag 0.25890972183239 0.67707012340325 0.08957938284868 107.868 23 Ag 0.08957938284868 0.25890972183240 0.67707012340325 107.868 24 Ag 0.67707012340325 0.08957938284868 0.25890972183239 107.868 -------------------------------- unit cell --------------------------------- Lattice vectors: a 13.734511262619762 0.000000000000000 0.000000000000000 b -6.867255631309881 11.894435661992199 0.000000000000000 c 0.000000000000000 0.000000000000000 8.924900609999998 Atomic positions (fractional): *1 S 0.88251304313790 0.83842813281735 0.18546663063527 32.065 > 1 2 S 0.16157186718265 0.04408491032055 0.18546663063527 32.065 > 2 3 S 0.95591508967945 0.11748695686210 0.18546663063527 32.065 > 3 4 S 0.11748695686210 0.16157186718265 0.81453336936473 32.065 > 4 5 S 0.83842813281735 0.95591508967945 0.81453336936473 32.065 > 5 6 S 0.04408491032055 0.88251304313790 0.81453336936473 32.065 > 6 *7 S 0.75309576483381 0.10845147879505 0.49728225562142 32.065 > 7 8 S 0.89154852120495 0.64464428603876 0.49728225562142 32.065 > 8 9 S 0.64464428603876 0.75309576483381 0.50271774437858 32.065 > 9 10 S 0.24690423516619 0.89154852120495 0.50271774437858 32.065 > 10 11 S 0.10845147879505 0.35535571396124 0.50271774437858 32.065 > 11 12 S 0.35535571396124 0.24690423516619 0.49728225562142 32.065 > 12 13 S 0.54917970980456 0.17176146615068 0.51879996396861 32.065 > 1 14 S 0.82823853384932 0.37741824365388 0.51879996396861 32.065 > 2 15 S 0.62258175634612 0.45082029019544 0.51879996396861 32.065 > 3 16 S 0.78415362352877 0.49490520051598 0.14786670269806 32.065 > 4 17 S 0.50509479948402 0.28924842301278 0.14786670269806 32.065 > 5 18 S 0.71075157698722 0.21584637647123 0.14786670269806 32.065 > 6 19 S 0.41976243150048 0.44178481212838 0.83061558895475 32.065 > 7 20 S 0.55821518787162 0.97797761937210 0.83061558895475 32.065 > 8 21 S 0.31131095270543 0.08642909816715 0.83605107771191 32.065 > 9 22 S 0.91357090183286 0.22488185453828 0.83605107771191 32.065 > 10 23 S 0.77511814546172 0.68868904729457 0.83605107771191 32.065 > 11 24 S 0.02202238062790 0.58023756849952 0.83061558895475 32.065 > 12 25 S 0.21584637647123 0.50509479948402 0.85213329730194 32.065 > 1 26 S 0.49490520051598 0.71075157698722 0.85213329730194 32.065 > 2 27 S 0.28924842301278 0.78415362352877 0.85213329730194 32.065 > 3 28 S 0.45082029019544 0.82823853384932 0.48120003603139 32.065 > 4 29 S 0.17176146615068 0.62258175634612 0.48120003603139 32.065 > 5 30 S 0.37741824365388 0.54917970980456 0.48120003603139 32.065 > 6 31 S 0.08642909816715 0.77511814546172 0.16394892228809 32.065 > 7 32 S 0.22488185453828 0.31131095270543 0.16394892228809 32.065 > 8 33 S 0.97797761937210 0.41976243150048 0.16938441104525 32.065 > 9 34 S 0.58023756849952 0.55821518787162 0.16938441104525 32.065 > 10 35 S 0.44178481212838 0.02202238062790 0.16938441104525 32.065 > 11 36 S 0.68868904729457 0.91357090183286 0.16394892228809 32.065 > 12 *37 As 0.04678003566172 0.88194707878005 0.31474140356691 74.922 > 13 38 As 0.16483295688168 0.04678003566172 0.68525859643309 74.922 > 14 39 As 0.95321996433828 0.11805292121995 0.68525859643309 74.922 > 15 40 As 0.11805292121995 0.16483295688168 0.31474140356691 74.922 > 16 41 As 0.83516704311833 0.95321996433828 0.31474140356691 74.922 > 17 42 As 0.88194707878005 0.83516704311833 0.68525859643309 74.922 > 18 43 As 0.71344670232839 0.21528041211338 0.64807473690025 74.922 > 13 44 As 0.83149962354834 0.38011336899506 0.01859192976642 74.922 > 14 45 As 0.61988663100494 0.45138625455329 0.01859192976642 74.922 > 15 46 As 0.78471958788662 0.49816629021501 0.64807473690025 74.922 > 16 47 As 0.50183370978499 0.28655329767161 0.64807473690025 74.922 > 17 48 As 0.54861374544672 0.16850037645166 0.01859192976642 74.922 > 18 49 As 0.38011336899506 0.54861374544672 0.98140807023358 74.922 > 13 50 As 0.49816629021501 0.71344670232839 0.35192526309975 74.922 > 14 51 As 0.28655329767161 0.78471958788662 0.35192526309975 74.922 > 15 52 As 0.45138625455329 0.83149962354834 0.98140807023358 74.922 > 16 53 As 0.16850037645166 0.61988663100494 0.98140807023358 74.922 > 17 54 As 0.21528041211338 0.50183370978499 0.35192526309975 74.922 > 18 *55 Ag 0.08294335419571 0.74772630682057 0.65814692397189 107.868 > 19 56 Ag 0.25227369317943 0.33521704737514 0.65814692397189 107.868 > 20 57 Ag 0.66478295262486 0.91705664580429 0.65814692397189 107.868 > 21 58 Ag 0.91705664580429 0.25227369317943 0.34185307602811 107.868 > 22 59 Ag 0.74772630682057 0.66478295262486 0.34185307602811 107.868 > 23 60 Ag 0.33521704737514 0.08294335419571 0.34185307602811 107.868 > 24 61 Ag 0.74961002086238 0.08105964015390 0.99148025730523 107.868 > 19 62 Ag 0.91894035984610 0.66855038070847 0.99148025730523 107.868 > 20 63 Ag 0.33144961929152 0.25038997913762 0.99148025730523 107.868 > 21 64 Ag 0.58372331247095 0.58560702651276 0.67518640936144 107.868 > 22 65 Ag 0.41439297348724 0.99811628595819 0.67518640936144 107.868 > 23 66 Ag 0.00188371404181 0.41627668752905 0.67518640936144 107.868 > 24 67 Ag 0.41627668752905 0.41439297348724 0.32481359063856 107.868 > 19 68 Ag 0.58560702651276 0.00188371404181 0.32481359063856 107.868 > 20 69 Ag 0.99811628595819 0.58372331247095 0.32481359063856 107.868 > 21 70 Ag 0.25038997913762 0.91894035984610 0.00851974269477 107.868 > 22 71 Ag 0.08105964015390 0.33144961929152 0.00851974269477 107.868 > 23 72 Ag 0.66855038070847 0.74961002086238 0.00851974269477 107.868 > 24 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.734511262619762 0.000000000000000 0.000000000000000 b -6.867255631309881 11.894435661992199 0.000000000000000 c 0.000000000000000 0.000000000000000 17.849801219999996 Atomic positions (fractional): *1 S 0.88251304313790 0.83842813281735 0.09273331531764 32.065 > 1 2 S 0.88251304313790 0.83842813281735 0.59273331531764 32.065 > 1 3 S 0.16157186718265 0.04408491032055 0.09273331531764 32.065 > 2 4 S 0.16157186718265 0.04408491032055 0.59273331531764 32.065 > 2 5 S 0.95591508967945 0.11748695686210 0.09273331531764 32.065 > 3 6 S 0.95591508967945 0.11748695686210 0.59273331531764 32.065 > 3 7 S 0.11748695686210 0.16157186718265 0.40726668468236 32.065 > 4 8 S 0.11748695686210 0.16157186718265 0.90726668468236 32.065 > 4 9 S 0.83842813281735 0.95591508967945 0.40726668468236 32.065 > 5 10 S 0.83842813281735 0.95591508967945 0.90726668468236 32.065 > 5 11 S 0.04408491032055 0.88251304313790 0.40726668468236 32.065 > 6 12 S 0.04408491032055 0.88251304313790 0.90726668468236 32.065 > 6 *13 S 0.75309576483381 0.10845147879505 0.24864112781071 32.065 > 7 14 S 0.75309576483381 0.10845147879505 0.74864112781071 32.065 > 7 15 S 0.89154852120495 0.64464428603876 0.24864112781071 32.065 > 8 16 S 0.89154852120495 0.64464428603876 0.74864112781071 32.065 > 8 17 S 0.64464428603876 0.75309576483381 0.25135887218929 32.065 > 9 18 S 0.64464428603876 0.75309576483381 0.75135887218929 32.065 > 9 19 S 0.24690423516619 0.89154852120495 0.25135887218929 32.065 > 10 20 S 0.24690423516619 0.89154852120495 0.75135887218929 32.065 > 10 21 S 0.10845147879505 0.35535571396124 0.25135887218929 32.065 > 11 22 S 0.10845147879505 0.35535571396124 0.75135887218929 32.065 > 11 23 S 0.35535571396124 0.24690423516619 0.24864112781071 32.065 > 12 24 S 0.35535571396124 0.24690423516619 0.74864112781071 32.065 > 12 25 S 0.54917970980456 0.17176146615068 0.25939998198430 32.065 > 1 26 S 0.54917970980456 0.17176146615068 0.75939998198430 32.065 > 1 27 S 0.82823853384932 0.37741824365388 0.25939998198430 32.065 > 2 28 S 0.82823853384932 0.37741824365388 0.75939998198430 32.065 > 2 29 S 0.62258175634612 0.45082029019544 0.25939998198430 32.065 > 3 30 S 0.62258175634612 0.45082029019544 0.75939998198430 32.065 > 3 31 S 0.78415362352877 0.49490520051598 0.07393335134903 32.065 > 4 32 S 0.78415362352877 0.49490520051598 0.57393335134903 32.065 > 4 33 S 0.50509479948402 0.28924842301278 0.07393335134903 32.065 > 5 34 S 0.50509479948402 0.28924842301278 0.57393335134903 32.065 > 5 35 S 0.71075157698722 0.21584637647123 0.07393335134903 32.065 > 6 36 S 0.71075157698722 0.21584637647123 0.57393335134903 32.065 > 6 37 S 0.41976243150048 0.44178481212838 0.41530779447738 32.065 > 7 38 S 0.41976243150048 0.44178481212838 0.91530779447738 32.065 > 7 39 S 0.55821518787162 0.97797761937210 0.41530779447738 32.065 > 8 40 S 0.55821518787162 0.97797761937210 0.91530779447738 32.065 > 8 41 S 0.31131095270543 0.08642909816715 0.41802553885596 32.065 > 9 42 S 0.31131095270543 0.08642909816715 0.91802553885596 32.065 > 9 43 S 0.91357090183286 0.22488185453828 0.41802553885596 32.065 > 10 44 S 0.91357090183286 0.22488185453828 0.91802553885596 32.065 > 10 45 S 0.77511814546172 0.68868904729457 0.41802553885596 32.065 > 11 46 S 0.77511814546172 0.68868904729457 0.91802553885596 32.065 > 11 47 S 0.02202238062790 0.58023756849952 0.41530779447738 32.065 > 12 48 S 0.02202238062790 0.58023756849952 0.91530779447738 32.065 > 12 49 S 0.21584637647123 0.50509479948402 0.42606664865097 32.065 > 1 50 S 0.21584637647123 0.50509479948402 0.92606664865097 32.065 > 1 51 S 0.49490520051598 0.71075157698722 0.42606664865097 32.065 > 2 52 S 0.49490520051598 0.71075157698722 0.92606664865097 32.065 > 2 53 S 0.28924842301278 0.78415362352877 0.42606664865097 32.065 > 3 54 S 0.28924842301278 0.78415362352877 0.92606664865097 32.065 > 3 55 S 0.45082029019544 0.82823853384932 0.24060001801570 32.065 > 4 56 S 0.45082029019544 0.82823853384932 0.74060001801570 32.065 > 4 57 S 0.17176146615068 0.62258175634612 0.24060001801570 32.065 > 5 58 S 0.17176146615068 0.62258175634612 0.74060001801570 32.065 > 5 59 S 0.37741824365388 0.54917970980456 0.24060001801570 32.065 > 6 60 S 0.37741824365388 0.54917970980456 0.74060001801570 32.065 > 6 61 S 0.08642909816715 0.77511814546172 0.08197446114404 32.065 > 7 62 S 0.08642909816715 0.77511814546172 0.58197446114404 32.065 > 7 63 S 0.22488185453828 0.31131095270543 0.08197446114404 32.065 > 8 64 S 0.22488185453828 0.31131095270543 0.58197446114404 32.065 > 8 65 S 0.97797761937210 0.41976243150048 0.08469220552262 32.065 > 9 66 S 0.97797761937210 0.41976243150048 0.58469220552262 32.065 > 9 67 S 0.58023756849952 0.55821518787162 0.08469220552262 32.065 > 10 68 S 0.58023756849952 0.55821518787162 0.58469220552262 32.065 > 10 69 S 0.44178481212838 0.02202238062790 0.08469220552262 32.065 > 11 70 S 0.44178481212838 0.02202238062790 0.58469220552262 32.065 > 11 71 S 0.68868904729457 0.91357090183286 0.08197446114404 32.065 > 12 72 S 0.68868904729457 0.91357090183286 0.58197446114404 32.065 > 12 *73 As 0.04678003566172 0.88194707878005 0.15737070178346 74.922 > 13 74 As 0.04678003566172 0.88194707878005 0.65737070178346 74.922 > 13 75 As 0.16483295688168 0.04678003566172 0.34262929821654 74.922 > 14 76 As 0.16483295688168 0.04678003566172 0.84262929821654 74.922 > 14 77 As 0.95321996433828 0.11805292121995 0.34262929821654 74.922 > 15 78 As 0.95321996433828 0.11805292121995 0.84262929821654 74.922 > 15 79 As 0.11805292121995 0.16483295688168 0.15737070178346 74.922 > 16 80 As 0.11805292121995 0.16483295688168 0.65737070178346 74.922 > 16 81 As 0.83516704311833 0.95321996433828 0.15737070178346 74.922 > 17 82 As 0.83516704311833 0.95321996433828 0.65737070178346 74.922 > 17 83 As 0.88194707878005 0.83516704311833 0.34262929821654 74.922 > 18 84 As 0.88194707878005 0.83516704311833 0.84262929821654 74.922 > 18 85 As 0.71344670232839 0.21528041211338 0.32403736845012 74.922 > 13 86 As 0.71344670232839 0.21528041211338 0.82403736845012 74.922 > 13 87 As 0.83149962354834 0.38011336899506 0.00929596488321 74.922 > 14 88 As 0.83149962354834 0.38011336899506 0.50929596488321 74.922 > 14 89 As 0.61988663100494 0.45138625455329 0.00929596488321 74.922 > 15 90 As 0.61988663100494 0.45138625455329 0.50929596488321 74.922 > 15 91 As 0.78471958788662 0.49816629021501 0.32403736845012 74.922 > 16 92 As 0.78471958788662 0.49816629021501 0.82403736845012 74.922 > 16 93 As 0.50183370978499 0.28655329767161 0.32403736845012 74.922 > 17 94 As 0.50183370978499 0.28655329767161 0.82403736845012 74.922 > 17 95 As 0.54861374544672 0.16850037645166 0.00929596488321 74.922 > 18 96 As 0.54861374544672 0.16850037645166 0.50929596488321 74.922 > 18 97 As 0.38011336899506 0.54861374544672 0.49070403511679 74.922 > 13 98 As 0.38011336899506 0.54861374544672 0.99070403511679 74.922 > 13 99 As 0.49816629021501 0.71344670232839 0.17596263154988 74.922 > 14 100 As 0.49816629021501 0.71344670232839 0.67596263154988 74.922 > 14 101 As 0.28655329767161 0.78471958788662 0.17596263154988 74.922 > 15 102 As 0.28655329767161 0.78471958788662 0.67596263154988 74.922 > 15 103 As 0.45138625455329 0.83149962354834 0.49070403511679 74.922 > 16 104 As 0.45138625455329 0.83149962354834 0.99070403511679 74.922 > 16 105 As 0.16850037645166 0.61988663100494 0.49070403511679 74.922 > 17 106 As 0.16850037645166 0.61988663100494 0.99070403511679 74.922 > 17 107 As 0.21528041211338 0.50183370978499 0.17596263154988 74.922 > 18 108 As 0.21528041211338 0.50183370978499 0.67596263154988 74.922 > 18 *109 Ag 0.08294335419571 0.74772630682057 0.32907346198595 107.868 > 19 110 Ag 0.08294335419571 0.74772630682057 0.82907346198595 107.868 > 19 111 Ag 0.25227369317943 0.33521704737514 0.32907346198595 107.868 > 20 112 Ag 0.25227369317943 0.33521704737514 0.82907346198595 107.868 > 20 113 Ag 0.66478295262486 0.91705664580429 0.32907346198595 107.868 > 21 114 Ag 0.66478295262486 0.91705664580429 0.82907346198595 107.868 > 21 115 Ag 0.91705664580429 0.25227369317943 0.17092653801405 107.868 > 22 116 Ag 0.91705664580429 0.25227369317943 0.67092653801405 107.868 > 22 117 Ag 0.74772630682057 0.66478295262486 0.17092653801405 107.868 > 23 118 Ag 0.74772630682057 0.66478295262486 0.67092653801405 107.868 > 23 119 Ag 0.33521704737514 0.08294335419571 0.17092653801405 107.868 > 24 120 Ag 0.33521704737514 0.08294335419571 0.67092653801405 107.868 > 24 121 Ag 0.74961002086238 0.08105964015390 0.49574012865261 107.868 > 19 122 Ag 0.74961002086238 0.08105964015390 0.99574012865261 107.868 > 19 123 Ag 0.91894035984610 0.66855038070847 0.49574012865261 107.868 > 20 124 Ag 0.91894035984610 0.66855038070847 0.99574012865261 107.868 > 20 125 Ag 0.33144961929152 0.25038997913762 0.49574012865261 107.868 > 21 126 Ag 0.33144961929152 0.25038997913762 0.99574012865261 107.868 > 21 127 Ag 0.58372331247095 0.58560702651276 0.33759320468072 107.868 > 22 128 Ag 0.58372331247095 0.58560702651276 0.83759320468072 107.868 > 22 129 Ag 0.41439297348724 0.99811628595819 0.33759320468072 107.868 > 23 130 Ag 0.41439297348724 0.99811628595819 0.83759320468072 107.868 > 23 131 Ag 0.00188371404181 0.41627668752905 0.33759320468072 107.868 > 24 132 Ag 0.00188371404181 0.41627668752905 0.83759320468072 107.868 > 24 133 Ag 0.41627668752905 0.41439297348724 0.16240679531928 107.868 > 19 134 Ag 0.41627668752905 0.41439297348724 0.66240679531928 107.868 > 19 135 Ag 0.58560702651276 0.00188371404181 0.16240679531928 107.868 > 20 136 Ag 0.58560702651276 0.00188371404181 0.66240679531928 107.868 > 20 137 Ag 0.99811628595819 0.58372331247095 0.16240679531928 107.868 > 21 138 Ag 0.99811628595819 0.58372331247095 0.66240679531928 107.868 > 21 139 Ag 0.25038997913762 0.91894035984610 0.00425987134739 107.868 > 22 140 Ag 0.25038997913762 0.91894035984610 0.50425987134739 107.868 > 22 141 Ag 0.08105964015390 0.33144961929152 0.00425987134739 107.868 > 23 142 Ag 0.08105964015390 0.33144961929152 0.50425987134739 107.868 > 23 143 Ag 0.66855038070847 0.74961002086238 0.00425987134739 107.868 > 24 144 Ag 0.66855038070847 0.74961002086238 0.50425987134739 107.868 > 24 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 12.2025497 0.0000004 0.0000000 -0.0000004 12.2025497 0.0000000 0.0000000 0.0000000 8.7512348 -------------------------- Born effective charges -------------------------- 1 S -2.1553758 0.1730584 -0.1715446 0.0586978 -1.4250062 -0.2709346 -0.2087095 0.0983831 -0.5668776 2 S -1.5072452 0.3155005 0.3204086 0.2011399 -2.0731368 -0.0130947 0.0191525 -0.2299393 -0.5668776 3 S -1.7079520 -0.3170180 -0.1488640 -0.4313787 -1.8724300 0.2840293 0.1895570 0.1315562 -0.5668776 4 S -2.1553758 0.1730584 -0.1715446 0.0586978 -1.4250062 -0.2709346 -0.2087095 0.0983831 -0.5668776 5 S -1.5072452 0.3155005 0.3204086 0.2011399 -2.0731368 -0.0130947 0.0191525 -0.2299393 -0.5668776 6 S -1.7079520 -0.3170180 -0.1488640 -0.4313787 -1.8724300 0.2840293 0.1895570 0.1315562 -0.5668776 7 S -1.9977469 0.4529560 0.1181551 0.5289983 -1.8646954 -0.1089686 -0.1737636 -0.2282818 -1.4394032 8 S -1.4727596 -0.2258967 0.0352920 -0.1498544 -2.3896827 0.1568096 0.2845796 -0.0363428 -1.4394032 9 S -2.3231569 -0.3411228 -0.1534471 -0.2650804 -1.5392854 -0.0478410 -0.1108160 0.2646246 -1.4394032 10 S -1.9977469 0.4529560 0.1181551 0.5289983 -1.8646954 -0.1089686 -0.1737636 -0.2282818 -1.4394032 11 S -1.4727596 -0.2258967 0.0352920 -0.1498544 -2.3896827 0.1568096 0.2845796 -0.0363428 -1.4394032 12 S -2.3231569 -0.3411228 -0.1534471 -0.2650804 -1.5392854 -0.0478410 -0.1108160 0.2646246 -1.4394032 13 As 3.0652545 0.3001997 0.8935908 0.1747539 2.0987776 -0.4024925 0.6671238 -0.0873901 1.0698889 14 As 2.1347359 0.3624813 -0.7953641 0.2370355 3.0292962 -0.5726261 -0.4092440 -0.5340511 1.0698889 15 As 3.0652545 0.3001997 0.8935908 0.1747539 2.0987776 -0.4024925 0.6671238 -0.0873901 1.0698889 16 As 2.5460578 -0.4745123 -0.0982267 -0.5999580 2.6179744 0.9751186 -0.2578798 0.6214412 1.0698889 17 As 2.1347359 0.3624813 -0.7953641 0.2370355 3.0292962 -0.5726261 -0.4092440 -0.5340511 1.0698889 18 As 2.5460578 -0.4745123 -0.0982267 -0.5999580 2.6179744 0.9751186 -0.2578798 0.6214412 1.0698889 19 Ag 1.0368905 0.0367047 -0.0478943 0.2004687 1.2419016 -0.0119530 0.0788578 -0.0373917 0.9363919 20 Ag 1.2933480 -0.0524029 0.0342987 0.1113611 0.9854442 -0.0355012 -0.0070467 0.0869887 0.9363919 21 Ag 1.0879497 -0.2299478 0.0135956 -0.0661838 1.1908424 0.0474541 -0.0718111 -0.0495970 0.9363919 22 Ag 1.0368905 0.0367047 -0.0478943 0.2004687 1.2419016 -0.0119530 0.0788578 -0.0373917 0.9363919 23 Ag 1.2933480 -0.0524029 0.0342987 0.1113611 0.9854442 -0.0355012 -0.0070467 0.0869887 0.9363919 24 Ag 1.0879497 -0.2299478 0.0135956 -0.0661838 1.1908424 0.0474541 -0.0718111 -0.0495970 0.9363919 ---------------------------------------------------------------------------- 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: 19512/19512 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2640 Number of blocks in projector: 1184 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 1184 Use submatrix version of eigh solver. (1) Block: 500 / 1184 (2) Block: 250 / 500 (2) 237 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 27 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 485 eigenvectors found. (1) Block: 1000 / 1184 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 27 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 485 eigenvectors found. (1) Block: 1184 / 1184 (1) 177 eigenvectors found. (1) Complementary block size: 37 (1) Compute compressed projector. (1) Use standard solver. (1) 22 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 1152 Use submatrix version of eigh solver. (1) Block: 500 / 1152 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1000 / 1152 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1152 / 1152 (1) 136 eigenvectors found. (1) Complementary block size: 48 (1) Compute compressed projector. (1) Use standard solver. (1) 32 eigenvectors found. --- Eigsh_solver_block: 3 / 3 --- Block_size: 304 Use standard eigh solver. Tree of FC basis block matrices: - (2640, 2605), data: False |-- (304, 300), data: True |-- (1152, 1136), data: False |-- (1152, 32), data: (1152, 48) @ (48, 32) |-- (152, 136), data: True |-- (500, 484), data: False |-- (500, 10), data: (500, 26) @ (26, 10) |-- (250, 236), data: True |-- (250, 238), data: True |-- (500, 484), data: False |-- (500, 12), data: (500, 28) @ (28, 12) |-- (250, 234), data: True |-- (250, 238), data: True |-- (1184, 1169), data: False |-- (1184, 22), data: (1184, 37) @ (37, 22) |-- (184, 177), data: True |-- (500, 485), data: False |-- (500, 12), data: (500, 27) @ (27, 12) |-- (250, 237), data: True |-- (250, 236), data: True |-- (500, 485), data: False |-- (500, 12), data: (500, 27) @ (27, 12) |-- (250, 236), data: True |-- (250, 237), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.024 Solver_block: 100 / 480 - Time: 1.052 Solver_block: 200 / 480 - Time: 1.004 Solver_block: 300 / 480 - Time: 1.010 Solver_block: 400 / 480 - Time: 1.000 Solver_block: 480 / 480 - Time: 0.814 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 5.006 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 432/432 Permutation basis: 19512/19512 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2640 Number of blocks in projector: 1184 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 1184 Use submatrix version of eigh solver. (1) Block: 500 / 1184 (2) Block: 250 / 500 (2) 237 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 27 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 485 eigenvectors found. (1) Block: 1000 / 1184 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 27 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 485 eigenvectors found. (1) Block: 1184 / 1184 (1) 177 eigenvectors found. (1) Complementary block size: 37 (1) Compute compressed projector. (1) Use standard solver. (1) 22 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 1152 Use submatrix version of eigh solver. (1) Block: 500 / 1152 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1000 / 1152 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1152 / 1152 (1) 136 eigenvectors found. (1) Complementary block size: 48 (1) Compute compressed projector. (1) Use standard solver. (1) 32 eigenvectors found. --- Eigsh_solver_block: 3 / 3 --- Block_size: 304 Use standard eigh solver. Tree of FC basis block matrices: - (2640, 2605), data: False |-- (304, 300), data: True |-- (1152, 1136), data: False |-- (1152, 32), data: (1152, 48) @ (48, 32) |-- (152, 136), data: True |-- (500, 484), data: False |-- (500, 10), data: (500, 26) @ (26, 10) |-- (250, 236), data: True |-- (250, 238), data: True |-- (500, 484), data: False |-- (500, 12), data: (500, 28) @ (28, 12) |-- (250, 234), data: True |-- (250, 238), data: True |-- (1184, 1169), data: False |-- (1184, 22), data: (1184, 37) @ (37, 22) |-- (184, 177), data: True |-- (500, 485), data: False |-- (500, 12), data: (500, 27) @ (27, 12) |-- (250, 237), data: True |-- (250, 236), data: True |-- (500, 485), data: False |-- (500, 12), data: (500, 27) @ (27, 12) |-- (250, 236), data: True |-- (250, 237), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) 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 00:18:50]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:18:50]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 2] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3 (148) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.867255631309888 3.964811887330729 2.974966869999996 b -6.867255631309874 3.964811887330729 2.974966869999996 c 0.000000000000007 -7.929623774661470 2.974966869999996 Atomic positions (fractional): 1 S 0.06797967377317 0.14138172031473 0.34703849781793 32.065 2 S 0.34703849781793 0.06797967377317 0.14138172031472 32.065 3 S 0.14138172031472 0.34703849781793 0.06797967377317 32.065 4 S 0.93202032622683 0.85861827968528 0.65296150218207 32.065 5 S 0.65296150218207 0.93202032622683 0.85861827968527 32.065 6 S 0.85861827968528 0.65296150218208 0.93202032622683 32.065 7 S 0.25037802045523 0.85263796958266 0.38883077682637 32.065 8 S 0.38883077682637 0.25037802045523 0.85263796958266 32.065 9 S 0.14736203041734 0.61116922317363 0.74962197954477 32.065 10 S 0.74962197954477 0.14736203041734 0.61116922317363 32.065 11 S 0.61116922317363 0.74962197954477 0.14736203041734 32.065 12 S 0.85263796958266 0.38883077682637 0.25037802045523 32.065 13 As 0.36152143922864 0.14990844668524 0.43279432478687 74.922 14 As 0.85009155331476 0.56720567521314 0.63847856077136 74.922 15 As 0.63847856077136 0.85009155331476 0.56720567521313 74.922 16 As 0.43279432478686 0.36152143922864 0.14990844668524 74.922 17 As 0.14990844668524 0.43279432478687 0.36152143922864 74.922 18 As 0.56720567521314 0.63847856077136 0.85009155331476 74.922 19 Ag 0.74109027816761 0.32292987659675 0.91042061715132 107.868 20 Ag 0.91042061715132 0.74109027816761 0.32292987659675 107.868 21 Ag 0.32292987659675 0.91042061715133 0.74109027816761 107.868 22 Ag 0.25890972183239 0.67707012340325 0.08957938284868 107.868 23 Ag 0.08957938284868 0.25890972183240 0.67707012340325 107.868 24 Ag 0.67707012340325 0.08957938284868 0.25890972183239 107.868 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.734511262619762 0.000000000000000 0.000000000000000 b -6.867255631309881 11.894435661992199 0.000000000000000 c 0.000000000000000 0.000000000000000 17.849801219999996 Atomic positions (fractional): 1 S 0.88251304313790 0.83842813281735 0.09273331531764 32.065 > 1 2 S 0.88251304313790 0.83842813281735 0.59273331531764 32.065 > 1 3 S 0.16157186718265 0.04408491032055 0.09273331531764 32.065 > 3 4 S 0.16157186718265 0.04408491032055 0.59273331531764 32.065 > 3 5 S 0.95591508967945 0.11748695686210 0.09273331531764 32.065 > 5 6 S 0.95591508967945 0.11748695686210 0.59273331531764 32.065 > 5 7 S 0.11748695686210 0.16157186718265 0.40726668468236 32.065 > 7 8 S 0.11748695686210 0.16157186718265 0.90726668468236 32.065 > 7 9 S 0.83842813281735 0.95591508967945 0.40726668468236 32.065 > 9 10 S 0.83842813281735 0.95591508967945 0.90726668468236 32.065 > 9 11 S 0.04408491032055 0.88251304313790 0.40726668468236 32.065 > 11 12 S 0.04408491032055 0.88251304313790 0.90726668468236 32.065 > 11 13 S 0.75309576483381 0.10845147879505 0.24864112781071 32.065 > 13 14 S 0.75309576483381 0.10845147879505 0.74864112781071 32.065 > 13 15 S 0.89154852120495 0.64464428603876 0.24864112781071 32.065 > 15 16 S 0.89154852120495 0.64464428603876 0.74864112781071 32.065 > 15 17 S 0.64464428603876 0.75309576483381 0.25135887218929 32.065 > 17 18 S 0.64464428603876 0.75309576483381 0.75135887218929 32.065 > 17 19 S 0.24690423516619 0.89154852120495 0.25135887218929 32.065 > 19 20 S 0.24690423516619 0.89154852120495 0.75135887218929 32.065 > 19 21 S 0.10845147879505 0.35535571396124 0.25135887218929 32.065 > 21 22 S 0.10845147879505 0.35535571396124 0.75135887218929 32.065 > 21 23 S 0.35535571396124 0.24690423516619 0.24864112781071 32.065 > 23 24 S 0.35535571396124 0.24690423516619 0.74864112781071 32.065 > 23 25 S 0.54917970980456 0.17176146615068 0.25939998198430 32.065 > 1 26 S 0.54917970980456 0.17176146615068 0.75939998198430 32.065 > 1 27 S 0.82823853384932 0.37741824365388 0.25939998198430 32.065 > 3 28 S 0.82823853384932 0.37741824365388 0.75939998198430 32.065 > 3 29 S 0.62258175634612 0.45082029019544 0.25939998198430 32.065 > 5 30 S 0.62258175634612 0.45082029019544 0.75939998198430 32.065 > 5 31 S 0.78415362352877 0.49490520051598 0.07393335134903 32.065 > 7 32 S 0.78415362352877 0.49490520051598 0.57393335134903 32.065 > 7 33 S 0.50509479948402 0.28924842301278 0.07393335134903 32.065 > 9 34 S 0.50509479948402 0.28924842301278 0.57393335134903 32.065 > 9 35 S 0.71075157698722 0.21584637647123 0.07393335134903 32.065 > 11 36 S 0.71075157698722 0.21584637647123 0.57393335134903 32.065 > 11 37 S 0.41976243150048 0.44178481212838 0.41530779447738 32.065 > 13 38 S 0.41976243150048 0.44178481212838 0.91530779447738 32.065 > 13 39 S 0.55821518787162 0.97797761937210 0.41530779447738 32.065 > 15 40 S 0.55821518787162 0.97797761937210 0.91530779447738 32.065 > 15 41 S 0.31131095270543 0.08642909816715 0.41802553885596 32.065 > 17 42 S 0.31131095270543 0.08642909816715 0.91802553885596 32.065 > 17 43 S 0.91357090183286 0.22488185453828 0.41802553885596 32.065 > 19 44 S 0.91357090183286 0.22488185453828 0.91802553885596 32.065 > 19 45 S 0.77511814546172 0.68868904729457 0.41802553885596 32.065 > 21 46 S 0.77511814546172 0.68868904729457 0.91802553885596 32.065 > 21 47 S 0.02202238062790 0.58023756849952 0.41530779447738 32.065 > 23 48 S 0.02202238062790 0.58023756849952 0.91530779447738 32.065 > 23 49 S 0.21584637647123 0.50509479948402 0.42606664865097 32.065 > 1 50 S 0.21584637647123 0.50509479948402 0.92606664865097 32.065 > 1 51 S 0.49490520051598 0.71075157698722 0.42606664865097 32.065 > 3 52 S 0.49490520051598 0.71075157698722 0.92606664865097 32.065 > 3 53 S 0.28924842301278 0.78415362352877 0.42606664865097 32.065 > 5 54 S 0.28924842301278 0.78415362352877 0.92606664865097 32.065 > 5 55 S 0.45082029019544 0.82823853384932 0.24060001801570 32.065 > 7 56 S 0.45082029019544 0.82823853384932 0.74060001801570 32.065 > 7 57 S 0.17176146615068 0.62258175634612 0.24060001801570 32.065 > 9 58 S 0.17176146615068 0.62258175634612 0.74060001801570 32.065 > 9 59 S 0.37741824365388 0.54917970980456 0.24060001801570 32.065 > 11 60 S 0.37741824365388 0.54917970980456 0.74060001801570 32.065 > 11 61 S 0.08642909816715 0.77511814546172 0.08197446114404 32.065 > 13 62 S 0.08642909816715 0.77511814546172 0.58197446114404 32.065 > 13 63 S 0.22488185453828 0.31131095270543 0.08197446114404 32.065 > 15 64 S 0.22488185453828 0.31131095270543 0.58197446114404 32.065 > 15 65 S 0.97797761937210 0.41976243150048 0.08469220552262 32.065 > 17 66 S 0.97797761937210 0.41976243150048 0.58469220552262 32.065 > 17 67 S 0.58023756849952 0.55821518787162 0.08469220552262 32.065 > 19 68 S 0.58023756849952 0.55821518787162 0.58469220552262 32.065 > 19 69 S 0.44178481212838 0.02202238062790 0.08469220552262 32.065 > 21 70 S 0.44178481212838 0.02202238062790 0.58469220552262 32.065 > 21 71 S 0.68868904729457 0.91357090183286 0.08197446114404 32.065 > 23 72 S 0.68868904729457 0.91357090183286 0.58197446114404 32.065 > 23 73 As 0.04678003566172 0.88194707878005 0.15737070178346 74.922 > 73 74 As 0.04678003566172 0.88194707878005 0.65737070178346 74.922 > 73 75 As 0.16483295688168 0.04678003566172 0.34262929821654 74.922 > 75 76 As 0.16483295688168 0.04678003566172 0.84262929821654 74.922 > 75 77 As 0.95321996433828 0.11805292121995 0.34262929821654 74.922 > 77 78 As 0.95321996433828 0.11805292121995 0.84262929821654 74.922 > 77 79 As 0.11805292121995 0.16483295688168 0.15737070178346 74.922 > 79 80 As 0.11805292121995 0.16483295688168 0.65737070178346 74.922 > 79 81 As 0.83516704311833 0.95321996433828 0.15737070178346 74.922 > 81 82 As 0.83516704311833 0.95321996433828 0.65737070178346 74.922 > 81 83 As 0.88194707878005 0.83516704311833 0.34262929821654 74.922 > 83 84 As 0.88194707878005 0.83516704311833 0.84262929821654 74.922 > 83 85 As 0.71344670232839 0.21528041211338 0.32403736845012 74.922 > 73 86 As 0.71344670232839 0.21528041211338 0.82403736845012 74.922 > 73 87 As 0.83149962354834 0.38011336899506 0.00929596488321 74.922 > 75 88 As 0.83149962354834 0.38011336899506 0.50929596488321 74.922 > 75 89 As 0.61988663100494 0.45138625455329 0.00929596488321 74.922 > 77 90 As 0.61988663100494 0.45138625455329 0.50929596488321 74.922 > 77 91 As 0.78471958788662 0.49816629021501 0.32403736845012 74.922 > 79 92 As 0.78471958788662 0.49816629021501 0.82403736845012 74.922 > 79 93 As 0.50183370978499 0.28655329767161 0.32403736845012 74.922 > 81 94 As 0.50183370978499 0.28655329767161 0.82403736845012 74.922 > 81 95 As 0.54861374544672 0.16850037645166 0.00929596488321 74.922 > 83 96 As 0.54861374544672 0.16850037645166 0.50929596488321 74.922 > 83 97 As 0.38011336899506 0.54861374544672 0.49070403511679 74.922 > 73 98 As 0.38011336899506 0.54861374544672 0.99070403511679 74.922 > 73 99 As 0.49816629021501 0.71344670232839 0.17596263154988 74.922 > 75 100 As 0.49816629021501 0.71344670232839 0.67596263154988 74.922 > 75 101 As 0.28655329767161 0.78471958788662 0.17596263154988 74.922 > 77 102 As 0.28655329767161 0.78471958788662 0.67596263154988 74.922 > 77 103 As 0.45138625455329 0.83149962354834 0.49070403511679 74.922 > 79 104 As 0.45138625455329 0.83149962354834 0.99070403511679 74.922 > 79 105 As 0.16850037645166 0.61988663100494 0.49070403511679 74.922 > 81 106 As 0.16850037645166 0.61988663100494 0.99070403511679 74.922 > 81 107 As 0.21528041211338 0.50183370978499 0.17596263154988 74.922 > 83 108 As 0.21528041211338 0.50183370978499 0.67596263154988 74.922 > 83 109 Ag 0.08294335419571 0.74772630682057 0.32907346198595 107.868 > 109 110 Ag 0.08294335419571 0.74772630682057 0.82907346198595 107.868 > 109 111 Ag 0.25227369317943 0.33521704737514 0.32907346198595 107.868 > 111 112 Ag 0.25227369317943 0.33521704737514 0.82907346198595 107.868 > 111 113 Ag 0.66478295262486 0.91705664580429 0.32907346198595 107.868 > 113 114 Ag 0.66478295262486 0.91705664580429 0.82907346198595 107.868 > 113 115 Ag 0.91705664580429 0.25227369317943 0.17092653801405 107.868 > 115 116 Ag 0.91705664580429 0.25227369317943 0.67092653801405 107.868 > 115 117 Ag 0.74772630682057 0.66478295262486 0.17092653801405 107.868 > 117 118 Ag 0.74772630682057 0.66478295262486 0.67092653801405 107.868 > 117 119 Ag 0.33521704737514 0.08294335419571 0.17092653801405 107.868 > 119 120 Ag 0.33521704737514 0.08294335419571 0.67092653801405 107.868 > 119 121 Ag 0.74961002086238 0.08105964015390 0.49574012865261 107.868 > 109 122 Ag 0.74961002086238 0.08105964015390 0.99574012865261 107.868 > 109 123 Ag 0.91894035984610 0.66855038070847 0.49574012865261 107.868 > 111 124 Ag 0.91894035984610 0.66855038070847 0.99574012865261 107.868 > 111 125 Ag 0.33144961929152 0.25038997913762 0.49574012865261 107.868 > 113 126 Ag 0.33144961929152 0.25038997913762 0.99574012865261 107.868 > 113 127 Ag 0.58372331247095 0.58560702651276 0.33759320468072 107.868 > 115 128 Ag 0.58372331247095 0.58560702651276 0.83759320468072 107.868 > 115 129 Ag 0.41439297348724 0.99811628595819 0.33759320468072 107.868 > 117 130 Ag 0.41439297348724 0.99811628595819 0.83759320468072 107.868 > 117 131 Ag 0.00188371404181 0.41627668752905 0.33759320468072 107.868 > 119 132 Ag 0.00188371404181 0.41627668752905 0.83759320468072 107.868 > 119 133 Ag 0.41627668752905 0.41439297348724 0.16240679531928 107.868 > 109 134 Ag 0.41627668752905 0.41439297348724 0.66240679531928 107.868 > 109 135 Ag 0.58560702651276 0.00188371404181 0.16240679531928 107.868 > 111 136 Ag 0.58560702651276 0.00188371404181 0.66240679531928 107.868 > 111 137 Ag 0.99811628595819 0.58372331247095 0.16240679531928 107.868 > 113 138 Ag 0.99811628595819 0.58372331247095 0.66240679531928 107.868 > 113 139 Ag 0.25038997913762 0.91894035984610 0.00425987134739 107.868 > 115 140 Ag 0.25038997913762 0.91894035984610 0.50425987134739 107.868 > 115 141 Ag 0.08105964015390 0.33144961929152 0.00425987134739 107.868 > 117 142 Ag 0.08105964015390 0.33144961929152 0.50425987134739 107.868 > 117 143 Ag 0.66855038070847 0.74961002086238 0.00425987134739 107.868 > 119 144 Ag 0.66855038070847 0.74961002086238 0.50425987134739 107.868 > 119 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 12.2025497 0.0000004 0.0000000 -0.0000004 12.2025497 0.0000000 0.0000000 0.0000000 8.7512348 -------------------------- Born effective charges -------------------------- 1 S -2.1553758 0.1730584 -0.1715446 0.0586978 -1.4250062 -0.2709346 -0.2087095 0.0983831 -0.5668776 2 S -1.5072452 0.3155005 0.3204086 0.2011399 -2.0731368 -0.0130947 0.0191525 -0.2299393 -0.5668776 3 S -1.7079520 -0.3170180 -0.1488640 -0.4313787 -1.8724300 0.2840293 0.1895570 0.1315562 -0.5668776 4 S -2.1553758 0.1730584 -0.1715446 0.0586978 -1.4250062 -0.2709346 -0.2087095 0.0983831 -0.5668776 5 S -1.5072452 0.3155005 0.3204086 0.2011399 -2.0731368 -0.0130947 0.0191525 -0.2299393 -0.5668776 6 S -1.7079520 -0.3170180 -0.1488640 -0.4313787 -1.8724300 0.2840293 0.1895570 0.1315562 -0.5668776 7 S -1.9977469 0.4529560 0.1181551 0.5289983 -1.8646954 -0.1089686 -0.1737636 -0.2282818 -1.4394032 8 S -1.4727596 -0.2258967 0.0352920 -0.1498544 -2.3896827 0.1568096 0.2845796 -0.0363428 -1.4394032 9 S -2.3231569 -0.3411228 -0.1534471 -0.2650804 -1.5392854 -0.0478410 -0.1108160 0.2646246 -1.4394032 10 S -1.9977469 0.4529560 0.1181551 0.5289983 -1.8646954 -0.1089686 -0.1737636 -0.2282818 -1.4394032 11 S -1.4727596 -0.2258967 0.0352920 -0.1498544 -2.3896827 0.1568096 0.2845796 -0.0363428 -1.4394032 12 S -2.3231569 -0.3411228 -0.1534471 -0.2650804 -1.5392854 -0.0478410 -0.1108160 0.2646246 -1.4394032 13 As 3.0652545 0.3001997 0.8935908 0.1747539 2.0987776 -0.4024925 0.6671238 -0.0873901 1.0698889 14 As 2.1347359 0.3624813 -0.7953641 0.2370355 3.0292962 -0.5726261 -0.4092440 -0.5340511 1.0698889 15 As 3.0652545 0.3001997 0.8935908 0.1747539 2.0987776 -0.4024925 0.6671238 -0.0873901 1.0698889 16 As 2.5460578 -0.4745123 -0.0982267 -0.5999580 2.6179744 0.9751186 -0.2578798 0.6214412 1.0698889 17 As 2.1347359 0.3624813 -0.7953641 0.2370355 3.0292962 -0.5726261 -0.4092440 -0.5340511 1.0698889 18 As 2.5460578 -0.4745123 -0.0982267 -0.5999580 2.6179744 0.9751186 -0.2578798 0.6214412 1.0698889 19 Ag 1.0368905 0.0367047 -0.0478943 0.2004687 1.2419016 -0.0119530 0.0788578 -0.0373917 0.9363919 20 Ag 1.2933480 -0.0524029 0.0342987 0.1113611 0.9854442 -0.0355012 -0.0070467 0.0869887 0.9363919 21 Ag 1.0879497 -0.2299478 0.0135956 -0.0661838 1.1908424 0.0474541 -0.0718111 -0.0495970 0.9363919 22 Ag 1.0368905 0.0367047 -0.0478943 0.2004687 1.2419016 -0.0119530 0.0788578 -0.0373917 0.9363919 23 Ag 1.2933480 -0.0524029 0.0342987 0.1113611 0.9854442 -0.0355012 -0.0070467 0.0869887 0.9363919 24 Ag 1.0879497 -0.2299478 0.0135956 -0.0661838 1.1908424 0.0474541 -0.0718111 -0.0495970 0.9363919 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 13, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 109, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] 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 (xy) 0.00000000 (xy) 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 00:19:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:19:21]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 2] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3 (148) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.867255631309888 3.964811887330729 2.974966869999996 b -6.867255631309874 3.964811887330729 2.974966869999996 c 0.000000000000007 -7.929623774661470 2.974966869999996 Atomic positions (fractional): 1 S 0.06797967377317 0.14138172031473 0.34703849781793 32.065 2 S 0.34703849781793 0.06797967377317 0.14138172031472 32.065 3 S 0.14138172031472 0.34703849781793 0.06797967377317 32.065 4 S 0.93202032622683 0.85861827968528 0.65296150218207 32.065 5 S 0.65296150218207 0.93202032622683 0.85861827968527 32.065 6 S 0.85861827968528 0.65296150218208 0.93202032622683 32.065 7 S 0.25037802045523 0.85263796958266 0.38883077682637 32.065 8 S 0.38883077682637 0.25037802045523 0.85263796958266 32.065 9 S 0.14736203041734 0.61116922317363 0.74962197954477 32.065 10 S 0.74962197954477 0.14736203041734 0.61116922317363 32.065 11 S 0.61116922317363 0.74962197954477 0.14736203041734 32.065 12 S 0.85263796958266 0.38883077682637 0.25037802045523 32.065 13 As 0.36152143922864 0.14990844668524 0.43279432478687 74.922 14 As 0.85009155331476 0.56720567521314 0.63847856077136 74.922 15 As 0.63847856077136 0.85009155331476 0.56720567521313 74.922 16 As 0.43279432478686 0.36152143922864 0.14990844668524 74.922 17 As 0.14990844668524 0.43279432478687 0.36152143922864 74.922 18 As 0.56720567521314 0.63847856077136 0.85009155331476 74.922 19 Ag 0.74109027816761 0.32292987659675 0.91042061715132 107.868 20 Ag 0.91042061715132 0.74109027816761 0.32292987659675 107.868 21 Ag 0.32292987659675 0.91042061715133 0.74109027816761 107.868 22 Ag 0.25890972183239 0.67707012340325 0.08957938284868 107.868 23 Ag 0.08957938284868 0.25890972183240 0.67707012340325 107.868 24 Ag 0.67707012340325 0.08957938284868 0.25890972183239 107.868 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.734511262619762 0.000000000000000 0.000000000000000 b -6.867255631309881 11.894435661992199 0.000000000000000 c 0.000000000000000 0.000000000000000 17.849801219999996 Atomic positions (fractional): 1 S 0.88251304313790 0.83842813281735 0.09273331531764 32.065 > 1 2 S 0.88251304313790 0.83842813281735 0.59273331531764 32.065 > 1 3 S 0.16157186718265 0.04408491032055 0.09273331531764 32.065 > 3 4 S 0.16157186718265 0.04408491032055 0.59273331531764 32.065 > 3 5 S 0.95591508967945 0.11748695686210 0.09273331531764 32.065 > 5 6 S 0.95591508967945 0.11748695686210 0.59273331531764 32.065 > 5 7 S 0.11748695686210 0.16157186718265 0.40726668468236 32.065 > 7 8 S 0.11748695686210 0.16157186718265 0.90726668468236 32.065 > 7 9 S 0.83842813281735 0.95591508967945 0.40726668468236 32.065 > 9 10 S 0.83842813281735 0.95591508967945 0.90726668468236 32.065 > 9 11 S 0.04408491032055 0.88251304313790 0.40726668468236 32.065 > 11 12 S 0.04408491032055 0.88251304313790 0.90726668468236 32.065 > 11 13 S 0.75309576483381 0.10845147879505 0.24864112781071 32.065 > 13 14 S 0.75309576483381 0.10845147879505 0.74864112781071 32.065 > 13 15 S 0.89154852120495 0.64464428603876 0.24864112781071 32.065 > 15 16 S 0.89154852120495 0.64464428603876 0.74864112781071 32.065 > 15 17 S 0.64464428603876 0.75309576483381 0.25135887218929 32.065 > 17 18 S 0.64464428603876 0.75309576483381 0.75135887218929 32.065 > 17 19 S 0.24690423516619 0.89154852120495 0.25135887218929 32.065 > 19 20 S 0.24690423516619 0.89154852120495 0.75135887218929 32.065 > 19 21 S 0.10845147879505 0.35535571396124 0.25135887218929 32.065 > 21 22 S 0.10845147879505 0.35535571396124 0.75135887218929 32.065 > 21 23 S 0.35535571396124 0.24690423516619 0.24864112781071 32.065 > 23 24 S 0.35535571396124 0.24690423516619 0.74864112781071 32.065 > 23 25 S 0.54917970980456 0.17176146615068 0.25939998198430 32.065 > 1 26 S 0.54917970980456 0.17176146615068 0.75939998198430 32.065 > 1 27 S 0.82823853384932 0.37741824365388 0.25939998198430 32.065 > 3 28 S 0.82823853384932 0.37741824365388 0.75939998198430 32.065 > 3 29 S 0.62258175634612 0.45082029019544 0.25939998198430 32.065 > 5 30 S 0.62258175634612 0.45082029019544 0.75939998198430 32.065 > 5 31 S 0.78415362352877 0.49490520051598 0.07393335134903 32.065 > 7 32 S 0.78415362352877 0.49490520051598 0.57393335134903 32.065 > 7 33 S 0.50509479948402 0.28924842301278 0.07393335134903 32.065 > 9 34 S 0.50509479948402 0.28924842301278 0.57393335134903 32.065 > 9 35 S 0.71075157698722 0.21584637647123 0.07393335134903 32.065 > 11 36 S 0.71075157698722 0.21584637647123 0.57393335134903 32.065 > 11 37 S 0.41976243150048 0.44178481212838 0.41530779447738 32.065 > 13 38 S 0.41976243150048 0.44178481212838 0.91530779447738 32.065 > 13 39 S 0.55821518787162 0.97797761937210 0.41530779447738 32.065 > 15 40 S 0.55821518787162 0.97797761937210 0.91530779447738 32.065 > 15 41 S 0.31131095270543 0.08642909816715 0.41802553885596 32.065 > 17 42 S 0.31131095270543 0.08642909816715 0.91802553885596 32.065 > 17 43 S 0.91357090183286 0.22488185453828 0.41802553885596 32.065 > 19 44 S 0.91357090183286 0.22488185453828 0.91802553885596 32.065 > 19 45 S 0.77511814546172 0.68868904729457 0.41802553885596 32.065 > 21 46 S 0.77511814546172 0.68868904729457 0.91802553885596 32.065 > 21 47 S 0.02202238062790 0.58023756849952 0.41530779447738 32.065 > 23 48 S 0.02202238062790 0.58023756849952 0.91530779447738 32.065 > 23 49 S 0.21584637647123 0.50509479948402 0.42606664865097 32.065 > 1 50 S 0.21584637647123 0.50509479948402 0.92606664865097 32.065 > 1 51 S 0.49490520051598 0.71075157698722 0.42606664865097 32.065 > 3 52 S 0.49490520051598 0.71075157698722 0.92606664865097 32.065 > 3 53 S 0.28924842301278 0.78415362352877 0.42606664865097 32.065 > 5 54 S 0.28924842301278 0.78415362352877 0.92606664865097 32.065 > 5 55 S 0.45082029019544 0.82823853384932 0.24060001801570 32.065 > 7 56 S 0.45082029019544 0.82823853384932 0.74060001801570 32.065 > 7 57 S 0.17176146615068 0.62258175634612 0.24060001801570 32.065 > 9 58 S 0.17176146615068 0.62258175634612 0.74060001801570 32.065 > 9 59 S 0.37741824365388 0.54917970980456 0.24060001801570 32.065 > 11 60 S 0.37741824365388 0.54917970980456 0.74060001801570 32.065 > 11 61 S 0.08642909816715 0.77511814546172 0.08197446114404 32.065 > 13 62 S 0.08642909816715 0.77511814546172 0.58197446114404 32.065 > 13 63 S 0.22488185453828 0.31131095270543 0.08197446114404 32.065 > 15 64 S 0.22488185453828 0.31131095270543 0.58197446114404 32.065 > 15 65 S 0.97797761937210 0.41976243150048 0.08469220552262 32.065 > 17 66 S 0.97797761937210 0.41976243150048 0.58469220552262 32.065 > 17 67 S 0.58023756849952 0.55821518787162 0.08469220552262 32.065 > 19 68 S 0.58023756849952 0.55821518787162 0.58469220552262 32.065 > 19 69 S 0.44178481212838 0.02202238062790 0.08469220552262 32.065 > 21 70 S 0.44178481212838 0.02202238062790 0.58469220552262 32.065 > 21 71 S 0.68868904729457 0.91357090183286 0.08197446114404 32.065 > 23 72 S 0.68868904729457 0.91357090183286 0.58197446114404 32.065 > 23 73 As 0.04678003566172 0.88194707878005 0.15737070178346 74.922 > 73 74 As 0.04678003566172 0.88194707878005 0.65737070178346 74.922 > 73 75 As 0.16483295688168 0.04678003566172 0.34262929821654 74.922 > 75 76 As 0.16483295688168 0.04678003566172 0.84262929821654 74.922 > 75 77 As 0.95321996433828 0.11805292121995 0.34262929821654 74.922 > 77 78 As 0.95321996433828 0.11805292121995 0.84262929821654 74.922 > 77 79 As 0.11805292121995 0.16483295688168 0.15737070178346 74.922 > 79 80 As 0.11805292121995 0.16483295688168 0.65737070178346 74.922 > 79 81 As 0.83516704311833 0.95321996433828 0.15737070178346 74.922 > 81 82 As 0.83516704311833 0.95321996433828 0.65737070178346 74.922 > 81 83 As 0.88194707878005 0.83516704311833 0.34262929821654 74.922 > 83 84 As 0.88194707878005 0.83516704311833 0.84262929821654 74.922 > 83 85 As 0.71344670232839 0.21528041211338 0.32403736845012 74.922 > 73 86 As 0.71344670232839 0.21528041211338 0.82403736845012 74.922 > 73 87 As 0.83149962354834 0.38011336899506 0.00929596488321 74.922 > 75 88 As 0.83149962354834 0.38011336899506 0.50929596488321 74.922 > 75 89 As 0.61988663100494 0.45138625455329 0.00929596488321 74.922 > 77 90 As 0.61988663100494 0.45138625455329 0.50929596488321 74.922 > 77 91 As 0.78471958788662 0.49816629021501 0.32403736845012 74.922 > 79 92 As 0.78471958788662 0.49816629021501 0.82403736845012 74.922 > 79 93 As 0.50183370978499 0.28655329767161 0.32403736845012 74.922 > 81 94 As 0.50183370978499 0.28655329767161 0.82403736845012 74.922 > 81 95 As 0.54861374544672 0.16850037645166 0.00929596488321 74.922 > 83 96 As 0.54861374544672 0.16850037645166 0.50929596488321 74.922 > 83 97 As 0.38011336899506 0.54861374544672 0.49070403511679 74.922 > 73 98 As 0.38011336899506 0.54861374544672 0.99070403511679 74.922 > 73 99 As 0.49816629021501 0.71344670232839 0.17596263154988 74.922 > 75 100 As 0.49816629021501 0.71344670232839 0.67596263154988 74.922 > 75 101 As 0.28655329767161 0.78471958788662 0.17596263154988 74.922 > 77 102 As 0.28655329767161 0.78471958788662 0.67596263154988 74.922 > 77 103 As 0.45138625455329 0.83149962354834 0.49070403511679 74.922 > 79 104 As 0.45138625455329 0.83149962354834 0.99070403511679 74.922 > 79 105 As 0.16850037645166 0.61988663100494 0.49070403511679 74.922 > 81 106 As 0.16850037645166 0.61988663100494 0.99070403511679 74.922 > 81 107 As 0.21528041211338 0.50183370978499 0.17596263154988 74.922 > 83 108 As 0.21528041211338 0.50183370978499 0.67596263154988 74.922 > 83 109 Ag 0.08294335419571 0.74772630682057 0.32907346198595 107.868 > 109 110 Ag 0.08294335419571 0.74772630682057 0.82907346198595 107.868 > 109 111 Ag 0.25227369317943 0.33521704737514 0.32907346198595 107.868 > 111 112 Ag 0.25227369317943 0.33521704737514 0.82907346198595 107.868 > 111 113 Ag 0.66478295262486 0.91705664580429 0.32907346198595 107.868 > 113 114 Ag 0.66478295262486 0.91705664580429 0.82907346198595 107.868 > 113 115 Ag 0.91705664580429 0.25227369317943 0.17092653801405 107.868 > 115 116 Ag 0.91705664580429 0.25227369317943 0.67092653801405 107.868 > 115 117 Ag 0.74772630682057 0.66478295262486 0.17092653801405 107.868 > 117 118 Ag 0.74772630682057 0.66478295262486 0.67092653801405 107.868 > 117 119 Ag 0.33521704737514 0.08294335419571 0.17092653801405 107.868 > 119 120 Ag 0.33521704737514 0.08294335419571 0.67092653801405 107.868 > 119 121 Ag 0.74961002086238 0.08105964015390 0.49574012865261 107.868 > 109 122 Ag 0.74961002086238 0.08105964015390 0.99574012865261 107.868 > 109 123 Ag 0.91894035984610 0.66855038070847 0.49574012865261 107.868 > 111 124 Ag 0.91894035984610 0.66855038070847 0.99574012865261 107.868 > 111 125 Ag 0.33144961929152 0.25038997913762 0.49574012865261 107.868 > 113 126 Ag 0.33144961929152 0.25038997913762 0.99574012865261 107.868 > 113 127 Ag 0.58372331247095 0.58560702651276 0.33759320468072 107.868 > 115 128 Ag 0.58372331247095 0.58560702651276 0.83759320468072 107.868 > 115 129 Ag 0.41439297348724 0.99811628595819 0.33759320468072 107.868 > 117 130 Ag 0.41439297348724 0.99811628595819 0.83759320468072 107.868 > 117 131 Ag 0.00188371404181 0.41627668752905 0.33759320468072 107.868 > 119 132 Ag 0.00188371404181 0.41627668752905 0.83759320468072 107.868 > 119 133 Ag 0.41627668752905 0.41439297348724 0.16240679531928 107.868 > 109 134 Ag 0.41627668752905 0.41439297348724 0.66240679531928 107.868 > 109 135 Ag 0.58560702651276 0.00188371404181 0.16240679531928 107.868 > 111 136 Ag 0.58560702651276 0.00188371404181 0.66240679531928 107.868 > 111 137 Ag 0.99811628595819 0.58372331247095 0.16240679531928 107.868 > 113 138 Ag 0.99811628595819 0.58372331247095 0.66240679531928 107.868 > 113 139 Ag 0.25038997913762 0.91894035984610 0.00425987134739 107.868 > 115 140 Ag 0.25038997913762 0.91894035984610 0.50425987134739 107.868 > 115 141 Ag 0.08105964015390 0.33144961929152 0.00425987134739 107.868 > 117 142 Ag 0.08105964015390 0.33144961929152 0.50425987134739 107.868 > 117 143 Ag 0.66855038070847 0.74961002086238 0.00425987134739 107.868 > 119 144 Ag 0.66855038070847 0.74961002086238 0.50425987134739 107.868 > 119 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 12.2025497 0.0000004 0.0000000 -0.0000004 12.2025497 0.0000000 0.0000000 0.0000000 8.7512348 -------------------------- Born effective charges -------------------------- 1 S -2.1553758 0.1730584 -0.1715446 0.0586978 -1.4250062 -0.2709346 -0.2087095 0.0983831 -0.5668776 2 S -1.5072452 0.3155005 0.3204086 0.2011399 -2.0731368 -0.0130947 0.0191525 -0.2299393 -0.5668776 3 S -1.7079520 -0.3170180 -0.1488640 -0.4313787 -1.8724300 0.2840293 0.1895570 0.1315562 -0.5668776 4 S -2.1553758 0.1730584 -0.1715446 0.0586978 -1.4250062 -0.2709346 -0.2087095 0.0983831 -0.5668776 5 S -1.5072452 0.3155005 0.3204086 0.2011399 -2.0731368 -0.0130947 0.0191525 -0.2299393 -0.5668776 6 S -1.7079520 -0.3170180 -0.1488640 -0.4313787 -1.8724300 0.2840293 0.1895570 0.1315562 -0.5668776 7 S -1.9977469 0.4529560 0.1181551 0.5289983 -1.8646954 -0.1089686 -0.1737636 -0.2282818 -1.4394032 8 S -1.4727596 -0.2258967 0.0352920 -0.1498544 -2.3896827 0.1568096 0.2845796 -0.0363428 -1.4394032 9 S -2.3231569 -0.3411228 -0.1534471 -0.2650804 -1.5392854 -0.0478410 -0.1108160 0.2646246 -1.4394032 10 S -1.9977469 0.4529560 0.1181551 0.5289983 -1.8646954 -0.1089686 -0.1737636 -0.2282818 -1.4394032 11 S -1.4727596 -0.2258967 0.0352920 -0.1498544 -2.3896827 0.1568096 0.2845796 -0.0363428 -1.4394032 12 S -2.3231569 -0.3411228 -0.1534471 -0.2650804 -1.5392854 -0.0478410 -0.1108160 0.2646246 -1.4394032 13 As 3.0652545 0.3001997 0.8935908 0.1747539 2.0987776 -0.4024925 0.6671238 -0.0873901 1.0698889 14 As 2.1347359 0.3624813 -0.7953641 0.2370355 3.0292962 -0.5726261 -0.4092440 -0.5340511 1.0698889 15 As 3.0652545 0.3001997 0.8935908 0.1747539 2.0987776 -0.4024925 0.6671238 -0.0873901 1.0698889 16 As 2.5460578 -0.4745123 -0.0982267 -0.5999580 2.6179744 0.9751186 -0.2578798 0.6214412 1.0698889 17 As 2.1347359 0.3624813 -0.7953641 0.2370355 3.0292962 -0.5726261 -0.4092440 -0.5340511 1.0698889 18 As 2.5460578 -0.4745123 -0.0982267 -0.5999580 2.6179744 0.9751186 -0.2578798 0.6214412 1.0698889 19 Ag 1.0368905 0.0367047 -0.0478943 0.2004687 1.2419016 -0.0119530 0.0788578 -0.0373917 0.9363919 20 Ag 1.2933480 -0.0524029 0.0342987 0.1113611 0.9854442 -0.0355012 -0.0070467 0.0869887 0.9363919 21 Ag 1.0879497 -0.2299478 0.0135956 -0.0661838 1.1908424 0.0474541 -0.0718111 -0.0495970 0.9363919 22 Ag 1.0368905 0.0367047 -0.0478943 0.2004687 1.2419016 -0.0119530 0.0788578 -0.0373917 0.9363919 23 Ag 1.2933480 -0.0524029 0.0342987 0.1113611 0.9854442 -0.0355012 -0.0070467 0.0869887 0.9363919 24 Ag 1.0879497 -0.2299478 0.0135956 -0.0661838 1.1908424 0.0474541 -0.0718111 -0.0495970 0.9363919 ---------------------------------------------------------------------------- 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 (yy) -0.00000000 (yy) --------------------------- 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 ... [ 7 7 7 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.53, Number of G-points: 321, Lambda: 0.18 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/60) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 60 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 0.997 ( 0.000 0.000 0.000) 0.000 1.232 ( 0.000 0.000 0.000) 0.000 1.232 ( 0.000 0.000 0.000) 0.000 1.361 ( 0.000 0.000 0.000) 0.000 1.361 ( 0.000 0.000 0.000) 0.000 1.367 ( 0.000 0.000 0.000) 0.000 1.481 ( 0.000 0.000 0.000) 0.000 1.481 ( 0.000 0.000 0.000) 0.000 1.592 ( 0.000 0.000 0.000) 0.000 1.619 ( 0.000 0.000 0.000) 0.000 1.853 ( 0.000 0.000 0.000) 0.000 1.853 ( 0.000 0.000 0.000) 0.000 1.979 ( 0.000 0.000 0.000) 0.000 1.979 ( 0.000 0.000 0.000) 0.000 2.023 ( 0.000 0.000 0.000) 0.000 2.219 ( 0.000 0.000 0.000) 0.000 2.219 ( 0.000 0.000 0.000) 0.000 2.545 ( 0.000 0.000 0.000) 0.000 2.545 ( 0.000 0.000 0.000) 0.000 2.597 ( 0.000 0.000 0.000) 0.000 2.667 ( 0.000 0.000 0.000) 0.000 2.763 ( 0.000 0.000 0.000) 0.000 2.763 ( 0.000 0.000 0.000) 0.000 2.887 ( 0.000 0.000 0.000) 0.000 2.887 ( 0.000 0.000 0.000) 0.000 2.910 ( 0.000 0.000 0.000) 0.000 2.992 ( 0.000 0.000 0.000) 0.000 3.805 ( 0.000 0.000 0.000) 0.000 3.805 ( 0.000 0.000 0.000) 0.000 3.942 ( 0.000 0.000 0.000) 0.000 3.942 ( 0.000 0.000 0.000) 0.000 4.057 ( 0.000 0.000 0.000) 0.000 4.095 ( 0.000 0.000 0.000) 0.000 5.445 ( 0.000 0.000 0.000) 0.000 5.445 ( 0.000 0.000 0.000) 0.000 5.500 ( 0.000 0.000 0.000) 0.000 5.500 ( 0.000 0.000 0.000) 0.000 5.613 ( 0.000 0.000 0.000) 0.000 5.821 ( 0.000 0.000 0.000) 0.000 5.868 ( 0.000 0.000 0.000) 0.000 5.868 ( 0.000 0.000 0.000) 0.000 6.103 ( 0.000 0.000 0.000) 0.000 6.103 ( 0.000 0.000 0.000) 0.000 6.297 ( 0.000 0.000 0.000) 0.000 6.496 ( 0.000 0.000 0.000) 0.000 6.496 ( 0.000 0.000 0.000) 0.000 6.609 ( 0.000 0.000 0.000) 0.000 6.609 ( 0.000 0.000 0.000) 0.000 7.029 ( 0.000 0.000 0.000) 0.000 7.273 ( 0.000 0.000 0.000) 0.000 7.336 ( 0.000 0.000 0.000) 0.000 7.943 ( 0.000 0.000 0.000) 0.000 8.222 ( 0.000 0.000 0.000) 0.000 8.766 ( 0.000 0.000 0.000) 0.000 8.766 ( 0.000 0.000 0.000) 0.000 8.785 ( 0.000 0.000 0.000) 0.000 8.785 ( 0.000 0.000 0.000) 0.000 10.036 ( 0.000 0.000 0.000) 0.000 10.036 ( 0.000 0.000 0.000) 0.000 10.144 ( 0.000 0.000 0.000) 0.000 10.144 ( 0.000 0.000 0.000) 0.000 10.288 ( 0.000 0.000 0.000) 0.000 10.333 ( 0.000 0.000 0.000) 0.000 10.504 ( 0.000 0.000 0.000) 0.000 10.644 ( 0.000 0.000 0.000) 0.000 10.901 ( 0.000 0.000 0.000) 0.000 10.901 ( 0.000 0.000 0.000) 0.000 10.990 ( 0.000 0.000 0.000) 0.000 10.990 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/60) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.268 ( 5.408 -1.463 13.168) 14.310 0.330 ( 6.223 7.891 12.823) 16.292 0.679 ( 26.615 15.072 17.514) 35.245 1.014 ( 1.107 0.479 0.989) 1.560 1.193 ( 0.609 -0.771 -4.151) 4.266 1.207 ( 1.724 1.288 -4.159) 4.683 1.360 ( -0.698 0.144 -0.360) 0.798 1.365 ( -2.344 -0.290 1.609) 2.858 1.405 ( 1.270 -0.041 2.250) 2.584 1.474 ( -1.026 1.458 -0.650) 1.898 1.488 ( 2.629 -0.879 0.288) 2.787 1.578 ( -0.586 -0.036 -0.819) 1.008 1.633 ( 1.676 0.424 0.296) 1.754 1.817 ( -3.080 -1.729 -0.791) 3.620 1.862 ( -0.944 -0.565 1.289) 1.695 1.964 ( 0.302 0.401 -2.282) 2.336 1.981 ( 2.003 1.497 -1.939) 3.164 2.073 ( -2.983 -1.711 3.734) 5.077 2.249 ( 3.176 -0.836 0.964) 3.423 2.264 ( 1.346 3.531 0.970) 3.902 2.538 ( -0.734 0.440 -0.320) 0.914 2.561 ( 1.612 -0.547 0.840) 1.898 2.591 ( 0.022 -0.272 -0.278) 0.390 2.680 ( -0.785 -0.435 1.347) 1.619 2.746 ( -1.259 -0.437 -1.182) 1.781 2.769 ( 0.475 -0.112 0.498) 0.698 2.850 ( -3.344 -2.770 -0.389) 4.360 2.898 ( 0.387 1.326 0.066) 1.383 2.915 ( 0.244 0.115 -1.080) 1.113 2.989 ( -0.854 -0.648 0.501) 1.183 3.756 ( -1.545 -2.364 -2.262) 3.618 3.774 ( -2.263 -0.002 -3.762) 4.390 3.892 ( -3.836 -4.684 -2.573) 6.579 3.959 ( -2.153 4.081 -2.691) 5.341 3.998 ( 3.681 -0.739 -0.206) 3.760 4.211 ( -1.266 -0.367 7.052) 7.174 5.419 ( -2.005 -0.880 -0.070) 2.191 5.432 ( -1.621 -1.517 0.399) 2.256 5.517 ( 2.062 1.381 -1.731) 3.025 5.541 ( 2.675 1.643 0.160) 3.143 5.693 ( -6.137 -3.459 3.795) 8.002 5.819 ( -1.367 -2.071 -1.888) 3.119 5.850 ( 2.568 -1.197 0.231) 2.842 5.985 ( -0.565 3.429 -2.687) 4.393 6.098 ( 0.171 0.002 -0.562) 0.588 6.128 ( 2.631 1.233 0.424) 2.936 6.330 ( 2.274 1.672 1.205) 3.069 6.503 ( 0.959 -1.263 0.445) 1.647 6.560 ( 0.811 3.860 -5.119) 6.462 6.607 ( -1.742 0.310 1.098) 2.082 6.678 ( 7.686 1.594 -2.372) 8.200 7.014 ( -0.333 -0.232 -1.667) 1.716 7.271 ( 1.101 0.645 -0.925) 1.576 7.372 ( -0.440 -0.221 2.053) 2.111 7.948 ( 0.580 0.341 0.214) 0.706 8.226 ( -0.476 -0.282 0.440) 0.707 8.730 ( -1.220 -0.281 -1.927) 2.299 8.788 ( 2.201 -1.213 -0.680) 2.603 8.815 ( -0.109 -0.980 2.457) 2.647 8.927 ( 10.779 9.369 -10.148) 17.520 10.026 ( 0.562 -1.604 -0.865) 1.907 10.040 ( 0.136 1.834 -1.695) 2.501 10.138 ( -2.117 0.971 0.236) 2.341 10.149 ( 0.592 -1.843 0.627) 2.035 10.296 ( 0.706 0.557 0.338) 0.960 10.349 ( 0.775 0.384 -0.500) 1.000 10.526 ( 0.860 0.548 1.693) 1.976 10.701 ( -2.948 -1.453 2.707) 4.258 10.873 ( 0.549 -1.142 -2.426) 2.737 10.887 ( -0.188 0.979 -1.655) 1.933 10.998 ( -0.510 -0.835 0.098) 0.983 11.037 ( 1.670 1.573 2.609) 3.474 ======================= Grid point 2 (3/60) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.507 ( 4.129 -1.112 11.196) 11.984 0.620 ( 4.024 6.582 10.696) 13.188 1.024 ( 1.902 -0.310 -0.927) 2.139 1.117 ( 1.408 0.636 -3.435) 3.767 1.155 ( 4.007 -0.241 -3.781) 5.514 1.265 ( 12.215 8.649 6.382) 16.270 1.348 ( -1.350 2.692 2.697) 4.043 1.356 ( -0.124 -1.419 0.440) 1.490 1.432 ( -0.093 1.682 1.278) 2.115 1.463 ( 0.090 -0.324 0.061) 0.341 1.552 ( 2.650 0.077 1.847) 3.231 1.569 ( 3.526 1.606 0.312) 3.887 1.672 ( 3.496 0.824 0.643) 3.649 1.770 ( -2.744 -1.482 0.138) 3.122 1.870 ( -0.950 -2.019 1.936) 2.954 1.911 ( -1.075 0.681 -3.471) 3.697 1.987 ( 3.403 2.687 -2.355) 4.935 2.090 ( -2.402 -1.734 3.465) 4.559 2.298 ( 2.998 0.004 1.431) 3.322 2.325 ( 1.443 2.985 1.749) 3.749 2.526 ( -1.729 0.850 -0.366) 1.961 2.575 ( -0.643 1.213 -1.203) 1.825 2.588 ( 1.594 -3.512 -0.199) 3.862 2.665 ( -4.302 -1.311 1.832) 4.856 2.727 ( -0.075 0.729 -0.195) 0.758 2.773 ( -1.290 -2.531 0.389) 2.867 2.794 ( -0.572 -0.887 -1.384) 1.741 2.859 ( -1.807 -0.866 -2.635) 3.310 2.941 ( 1.730 2.178 1.015) 2.961 2.986 ( -0.876 -1.037 0.907) 1.633 3.655 ( -4.551 -1.569 -4.108) 6.329 3.720 ( 0.078 -2.138 -0.017) 2.140 3.776 ( -2.080 -3.229 -4.147) 5.652 3.903 ( -2.044 1.638 -3.530) 4.396 4.040 ( 1.138 0.330 1.173) 1.667 4.280 ( -1.746 -0.256 3.976) 4.350 5.408 ( -1.194 0.115 1.233) 1.720 5.415 ( -1.226 -1.411 0.500) 1.935 5.508 ( 1.793 -1.469 -1.726) 2.890 5.567 ( -0.384 2.432 -0.328) 2.483 5.665 ( -2.269 -3.166 0.725) 3.962 5.748 ( -0.569 -0.932 -3.171) 3.353 5.890 ( 3.551 1.037 -0.168) 3.703 5.956 ( -4.267 0.165 1.096) 4.409 6.094 ( 0.939 0.079 -0.557) 1.095 6.174 ( 2.857 1.942 0.228) 3.462 6.387 ( 2.227 2.239 1.092) 3.342 6.497 ( 1.269 -6.164 -0.105) 6.294 6.519 ( -2.112 6.425 -3.083) 7.433 6.634 ( -0.212 0.548 3.813) 3.859 6.719 ( 2.766 0.062 0.093) 2.769 6.963 ( -0.968 -0.860 -3.442) 3.677 7.278 ( 1.732 1.001 -0.657) 2.105 7.398 ( 0.095 0.103 1.337) 1.344 7.967 ( 1.066 0.645 0.572) 1.371 8.225 ( -0.476 -0.263 0.256) 0.601 8.685 ( -1.157 -0.794 -1.474) 2.036 8.792 ( 2.861 -1.628 -1.136) 3.482 8.842 ( -1.003 -0.785 2.334) 2.659 8.934 ( 3.056 5.509 -3.607) 7.260 10.010 ( 1.567 -1.418 -1.103) 2.384 10.028 ( -1.042 1.430 -0.451) 1.826 10.121 ( -2.627 1.006 0.065) 2.814 10.149 ( 0.367 -2.459 0.328) 2.508 10.317 ( 0.751 0.941 0.652) 1.369 10.355 ( 1.445 0.691 -0.611) 1.714 10.573 ( 1.162 0.936 2.150) 2.617 10.702 ( -1.415 -0.547 1.016) 1.826 10.824 ( 0.292 -1.785 -3.135) 3.619 10.876 ( 1.104 2.079 -1.176) 2.631 10.984 ( -2.070 -1.242 0.729) 2.521 11.104 ( 1.724 0.998 2.171) 2.946 ======================= Grid point 3 (4/60) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.681 ( 1.950 -0.507 6.090) 6.415 0.809 ( 0.682 3.337 5.188) 6.206 0.992 ( 0.836 -0.931 -3.254) 3.486 1.079 ( 0.179 0.237 -1.572) 1.600 1.159 ( 4.338 -0.277 -0.272) 4.356 1.254 ( -4.180 0.407 -2.142) 4.714 1.334 ( -0.775 -0.748 -0.077) 1.080 1.414 ( 0.828 -0.622 0.151) 1.047 1.441 ( -1.353 1.409 -0.337) 1.982 1.536 ( 0.647 0.707 0.738) 1.210 1.569 ( 1.748 0.760 0.936) 2.123 1.675 ( 0.780 0.703 -0.621) 1.220 1.747 ( 0.527 -1.380 0.469) 1.550 1.787 ( 5.616 2.523 2.941) 6.823 1.860 ( -0.499 0.059 -1.165) 1.269 1.919 ( 2.872 1.758 3.364) 4.760 2.000 ( 2.023 1.520 -1.460) 2.921 2.118 ( -0.936 -0.972 2.979) 3.270 2.356 ( 3.270 0.482 1.942) 3.834 2.386 ( 2.301 3.064 1.349) 4.063 2.480 ( -3.904 -1.358 -2.090) 4.632 2.498 ( -5.179 -1.604 -3.035) 6.213 2.571 ( 0.739 -2.172 -0.341) 2.319 2.684 ( -1.663 0.935 3.637) 4.108 2.726 ( 0.372 0.011 -0.596) 0.702 2.749 ( 0.176 -1.559 -0.024) 1.569 2.766 ( -0.836 0.076 -2.328) 2.475 2.804 ( -0.359 -0.706 -1.137) 1.386 2.985 ( 0.602 1.292 0.851) 1.660 2.987 ( 0.002 -0.601 0.410) 0.727 3.561 ( -2.083 -0.852 -1.630) 2.779 3.693 ( -0.941 -1.369 -1.929) 2.546 3.734 ( 1.113 -1.269 1.708) 2.401 3.831 ( -1.828 0.837 -3.142) 3.730 4.060 ( 0.214 0.202 0.369) 0.472 4.306 ( -0.850 -0.090 1.264) 1.526 5.405 ( -0.474 -0.468 0.232) 0.705 5.434 ( 0.041 0.586 1.936) 2.023 5.484 ( 0.594 -1.288 -1.757) 2.258 5.557 ( -1.026 0.881 -0.580) 1.471 5.635 ( -0.769 -2.106 -0.065) 2.244 5.713 ( 0.257 0.702 -1.174) 1.392 5.912 ( 1.690 1.387 -1.465) 2.632 5.946 ( -2.257 -1.165 2.232) 3.381 6.098 ( 0.662 0.289 -0.353) 0.804 6.210 ( 1.351 0.817 0.272) 1.603 6.428 ( 1.105 1.603 0.196) 1.957 6.472 ( 2.019 -7.623 0.795) 7.926 6.487 ( -3.655 6.737 -1.959) 7.911 6.706 ( 1.927 -0.864 1.825) 2.791 6.756 ( 0.363 2.287 2.988) 3.781 6.877 ( -1.427 -1.660 -4.340) 4.860 7.291 ( 0.851 0.478 -0.203) 0.997 7.414 ( 0.043 0.053 0.458) 0.463 7.988 ( 0.619 0.381 0.362) 0.812 8.223 ( -0.246 -0.129 0.084) 0.290 8.655 ( -0.503 -0.443 -0.595) 0.896 8.792 ( 1.257 -0.708 -0.559) 1.547 8.858 ( -0.600 -0.376 1.070) 1.283 8.939 ( 0.685 2.039 -1.076) 2.405 10.008 ( 2.025 -0.936 -0.695) 2.336 10.019 ( -1.682 1.000 0.231) 1.971 10.104 ( -1.166 0.483 -0.030) 1.262 10.142 ( 0.110 -1.200 0.061) 1.207 10.337 ( 0.320 0.503 0.401) 0.718 10.363 ( 0.666 0.285 -0.216) 0.756 10.620 ( 0.687 0.732 1.407) 1.728 10.699 ( -0.555 -0.244 0.195) 0.637 10.770 ( -0.191 -0.985 -1.922) 2.168 10.889 ( 1.213 1.296 -0.422) 1.825 10.967 ( -1.441 -0.952 0.428) 1.779 11.146 ( 0.686 0.365 0.810) 1.122 ======================= Grid point 8 (5/60) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.471 ( -2.227 -4.953 15.466) 16.392 0.657 ( 2.982 9.831 14.853) 18.060 0.908 ( -1.621 14.853 14.361) 20.724 1.043 ( 0.150 2.440 2.570) 3.547 1.120 ( 0.165 0.735 -3.331) 3.415 1.135 ( -0.377 1.776 -3.727) 4.146 1.353 ( 0.476 -1.484 -0.067) 1.560 1.410 ( 0.823 -1.082 1.954) 2.381 1.424 ( 0.113 -1.509 1.274) 1.978 1.468 ( 0.847 2.358 0.288) 2.522 1.502 ( -1.954 4.454 0.286) 4.873 1.563 ( 0.179 -0.321 -0.669) 0.763 1.630 ( -0.500 0.975 -0.139) 1.104 1.814 ( 0.310 -2.932 -0.200) 2.955 1.878 ( -0.282 -0.096 0.994) 1.038 1.919 ( -0.623 0.926 -3.741) 3.904 1.933 ( 0.923 1.505 -3.156) 3.616 2.128 ( -0.056 -3.375 3.424) 4.808 2.264 ( -0.697 -0.033 2.355) 2.457 2.297 ( 0.845 3.071 1.895) 3.706 2.540 ( 1.348 -0.979 0.294) 1.691 2.568 ( -1.126 0.967 0.078) 1.486 2.589 ( -0.460 0.450 0.153) 0.661 2.709 ( -0.608 -1.148 1.183) 1.757 2.723 ( 0.788 -2.671 -0.266) 2.798 2.768 ( 0.022 0.643 -0.228) 0.683 2.855 ( -2.226 -1.987 -2.026) 3.606 2.884 ( 3.044 1.393 -0.536) 3.391 2.890 ( -0.976 -0.409 -0.886) 1.380 3.001 ( -0.137 -1.225 0.936) 1.548 3.710 ( 0.975 -2.465 -2.542) 3.672 3.719 ( -1.115 -0.470 -3.800) 3.988 3.811 ( -0.831 -0.642 -6.281) 6.368 3.926 ( 1.370 -3.756 -1.217) 4.179 4.009 ( -0.566 1.602 0.344) 1.734 4.303 ( 0.248 -1.982 4.434) 4.864 5.426 ( 0.526 -1.496 0.646) 1.712 5.441 ( -0.438 -1.352 0.185) 1.433 5.494 ( -1.264 -0.068 -0.241) 1.289 5.544 ( 1.363 2.404 0.129) 2.767 5.697 ( -0.313 -6.202 -0.516) 6.231 5.805 ( -0.711 0.561 -3.429) 3.547 5.845 ( -0.674 1.741 -1.786) 2.584 5.952 ( 0.721 1.837 0.715) 2.099 6.104 ( 1.362 0.577 -0.234) 1.497 6.122 ( -0.867 0.480 0.580) 1.148 6.361 ( 0.307 3.929 2.047) 4.441 6.456 ( 0.393 -3.713 -0.819) 3.823 6.548 ( -0.076 6.298 -1.530) 6.482 6.634 ( 0.222 -2.141 2.405) 3.228 6.696 ( -0.547 3.160 3.050) 4.426 6.973 ( -0.074 -0.223 -3.506) 3.513 7.255 ( -0.011 1.417 -0.905) 1.681 7.399 ( 0.029 -0.298 1.457) 1.487 7.955 ( 0.005 0.597 0.757) 0.964 8.232 ( -0.003 -0.330 0.226) 0.400 8.713 ( 0.062 0.027 -1.545) 1.546 8.738 ( -1.561 3.610 -2.981) 4.935 8.849 ( 1.087 -0.859 2.598) 2.945 8.882 ( 0.496 4.110 0.544) 4.176 10.002 ( -0.720 -0.941 -1.135) 1.641 10.029 ( 0.600 1.480 -0.930) 1.848 10.133 ( 0.851 -3.130 0.492) 3.281 10.171 ( -0.924 0.339 0.814) 1.277 10.306 ( 0.141 1.333 0.727) 1.525 10.335 ( 0.016 1.283 -0.827) 1.527 10.560 ( 0.072 0.442 2.600) 2.638 10.727 ( 0.176 -1.459 0.674) 1.616 10.830 ( -1.457 -0.436 -2.291) 2.750 10.849 ( 1.222 1.581 -2.995) 3.600 11.015 ( -0.132 -2.421 1.698) 2.960 11.077 ( 0.114 2.556 2.128) 3.328 ======================= Grid point 9 (6/60) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.658 ( -0.105 -4.320 12.036) 12.789 0.891 ( -6.801 7.653 9.163) 13.740 0.984 ( -0.031 -0.558 -1.083) 1.218 1.071 ( 1.978 0.846 -0.727) 2.271 1.108 ( -0.821 2.906 0.309) 3.036 1.284 ( 4.952 6.300 1.620) 8.176 1.348 ( 0.267 -2.553 0.271) 2.581 1.418 ( -2.401 -0.150 0.257) 2.419 1.452 ( 2.499 -0.606 3.141) 4.059 1.510 ( -2.409 5.336 1.463) 6.034 1.541 ( 3.334 1.819 0.255) 3.807 1.579 ( 1.935 3.950 4.190) 6.075 1.656 ( 3.481 2.265 1.259) 4.340 1.784 ( -2.066 -2.127 -0.678) 3.042 1.856 ( 0.293 0.111 -2.983) 2.999 1.877 ( 1.350 0.275 -1.739) 2.218 1.936 ( 2.897 2.114 -0.223) 3.593 2.154 ( -1.488 -3.293 3.507) 5.036 2.307 ( 1.343 -0.229 2.302) 2.675 2.355 ( 1.184 2.905 1.557) 3.502 2.536 ( -0.942 -3.782 -1.386) 4.137 2.563 ( -0.370 1.344 0.908) 1.663 2.584 ( -1.974 0.505 -0.284) 2.057 2.701 ( 0.502 -1.813 0.909) 2.089 2.721 ( 0.306 -1.466 -0.312) 1.529 2.770 ( -2.469 -2.406 -2.502) 4.260 2.773 ( 0.343 0.375 -1.173) 1.278 2.841 ( -3.724 -0.515 -0.685) 3.821 2.934 ( 3.673 1.849 0.093) 4.113 3.002 ( -0.632 -1.989 0.960) 2.298 3.616 ( -2.801 -2.037 -3.984) 5.279 3.701 ( 2.593 -1.930 0.557) 3.280 3.729 ( -2.096 1.344 -2.816) 3.759 3.863 ( -1.073 -2.015 -3.877) 4.500 4.015 ( 2.338 -0.433 -1.343) 2.731 4.333 ( -0.925 -2.535 1.628) 3.152 5.424 ( -1.017 -1.308 0.020) 1.657 5.441 ( 0.142 -0.836 1.732) 1.929 5.475 ( -0.885 -1.012 -0.322) 1.382 5.574 ( 0.903 1.774 -0.255) 2.007 5.648 ( -0.704 -3.530 -0.797) 3.687 5.735 ( -2.382 0.806 -1.878) 3.139 5.837 ( 3.168 2.064 -3.264) 4.994 5.974 ( 0.773 -0.380 0.666) 1.089 6.101 ( -1.586 1.412 -0.546) 2.192 6.152 ( 2.812 -0.333 1.333) 3.130 6.421 ( 1.399 -1.593 0.759) 2.252 6.434 ( 0.480 -0.207 0.693) 0.868 6.561 ( -2.340 5.257 0.143) 5.756 6.666 ( 1.000 -1.808 2.721) 3.416 6.765 ( -0.602 3.201 3.348) 4.671 6.898 ( -0.567 -0.143 -5.193) 5.226 7.262 ( 1.252 1.768 -0.340) 2.192 7.416 ( -0.074 -0.459 0.931) 1.041 7.978 ( 0.308 0.576 1.226) 1.390 8.230 ( -0.342 -0.038 -0.088) 0.356 8.672 ( -1.577 0.231 -1.434) 2.144 8.738 ( 2.789 1.701 -1.343) 3.532 8.896 ( -0.494 -1.293 3.345) 3.620 8.906 ( 0.803 2.639 -0.986) 2.929 9.977 ( 0.327 -0.971 -0.863) 1.340 10.032 ( 0.399 1.730 -0.502) 1.845 10.131 ( 0.687 -2.732 0.411) 2.847 10.161 ( -2.778 -0.916 0.734) 3.016 10.325 ( 0.402 1.564 -0.032) 1.615 10.349 ( 0.821 1.686 0.673) 1.992 10.609 ( 0.397 0.247 2.691) 2.731 10.718 ( -0.886 -0.663 -0.425) 1.186 10.781 ( -1.273 0.009 -1.626) 2.066 10.839 ( 2.712 2.039 -2.042) 3.960 11.011 ( -1.812 -2.601 1.139) 3.368 11.126 ( 0.947 1.730 1.292) 2.358 ======================= Grid point 10 (7/60) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.755 ( -4.233 -3.633 3.182) 6.422 0.868 ( -4.294 0.245 -0.548) 4.336 1.019 ( -1.818 1.817 2.527) 3.604 1.101 ( -0.953 1.460 2.480) 3.031 1.185 ( 0.488 4.620 5.492) 7.193 1.274 ( -4.454 1.045 -1.586) 4.842 1.328 ( -0.327 -1.658 -0.111) 1.693 1.412 ( 0.212 -0.089 0.667) 0.706 1.458 ( -2.094 1.018 -0.806) 2.464 1.542 ( -0.419 0.758 -0.357) 0.937 1.571 ( 1.746 1.043 0.858) 2.207 1.666 ( 0.614 0.717 0.012) 0.944 1.744 ( 0.530 0.468 -0.152) 0.723 1.789 ( 4.237 3.216 1.987) 5.678 1.839 ( 1.046 -0.664 -0.550) 1.355 1.892 ( 4.565 2.063 -1.736) 5.302 1.997 ( 2.677 0.797 2.394) 3.679 2.156 ( -2.881 -3.144 0.503) 4.294 2.367 ( 2.981 0.197 2.989) 4.226 2.402 ( 0.468 2.637 0.274) 2.692 2.460 ( -2.175 -3.316 -2.017) 4.449 2.518 ( -6.909 -2.039 -0.685) 7.236 2.587 ( -0.263 1.570 1.319) 2.067 2.673 ( -0.317 -2.046 -3.570) 4.126 2.713 ( 2.532 -2.231 -0.628) 3.432 2.732 ( -0.629 0.869 -0.353) 1.129 2.763 ( 0.388 0.311 0.442) 0.665 2.816 ( -1.952 0.004 1.707) 2.593 2.965 ( 1.918 -0.374 -0.928) 2.164 2.997 ( -0.246 -0.833 0.111) 0.876 3.541 ( -0.240 -1.258 -1.635) 2.077 3.698 ( -1.348 2.469 0.325) 2.832 3.750 ( 1.722 -2.169 3.104) 4.160 3.784 ( 0.772 1.460 -4.058) 4.381 4.009 ( 3.797 -1.913 -2.325) 4.846 4.313 ( -1.016 -2.498 -0.711) 2.789 5.407 ( -0.473 -0.501 -0.468) 0.833 5.450 ( -1.307 -0.905 -0.811) 1.785 5.476 ( 0.888 -0.518 2.437) 2.645 5.570 ( -1.447 -0.133 0.038) 1.453 5.621 ( 0.183 0.510 -0.789) 0.957 5.724 ( -0.424 0.974 1.262) 1.649 5.826 ( 4.548 1.220 -4.105) 6.247 5.986 ( -0.155 -1.202 0.545) 1.329 6.085 ( -0.125 1.446 -1.008) 1.767 6.193 ( 2.028 -1.808 0.813) 2.836 6.414 ( 3.225 -7.832 1.554) 8.611 6.468 ( -2.349 4.292 1.185) 5.034 6.553 ( -4.746 4.167 -0.103) 6.316 6.717 ( 0.969 -0.046 1.689) 1.948 6.781 ( -1.614 -0.697 -3.445) 3.868 6.853 ( 0.592 3.610 1.983) 4.161 7.284 ( 1.203 1.262 0.192) 1.754 7.419 ( -0.322 -0.714 0.171) 0.802 7.999 ( -0.335 -0.038 0.948) 1.006 8.224 ( -0.301 0.308 -0.375) 0.571 8.649 ( -0.241 0.488 -0.407) 0.680 8.763 ( 2.797 1.860 -0.745) 3.441 8.893 ( -1.617 1.870 -1.327) 2.806 8.937 ( -0.030 -2.549 3.229) 4.114 9.972 ( 1.665 -0.865 -0.410) 1.921 10.038 ( -0.093 1.205 -0.189) 1.224 10.127 ( -1.602 0.401 -0.146) 1.658 10.140 ( -0.773 -2.667 1.356) 3.091 10.334 ( 0.359 0.694 -0.259) 0.823 10.375 ( -0.228 1.343 0.789) 1.575 10.638 ( -0.919 -1.111 0.739) 1.620 10.697 ( -0.141 0.188 -0.944) 0.973 10.770 ( -0.461 1.559 1.336) 2.104 10.857 ( 3.133 1.871 -1.328) 3.883 10.987 ( -2.237 -2.631 0.644) 3.513 11.150 ( 0.244 0.784 -0.144) 0.833 ======================= Grid point 11 (8/60) ======================= q-point: (-0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.650 ( -9.410 -3.019 -2.095) 10.102 0.794 ( -9.591 1.620 -2.409) 10.020 1.055 ( -0.594 1.097 1.909) 2.281 1.142 ( -1.843 0.439 3.735) 4.188 1.224 ( -2.153 -0.619 0.807) 2.382 1.292 ( -1.462 2.850 4.590) 5.597 1.324 ( 0.593 0.145 -0.233) 0.653 1.424 ( -1.514 -0.271 -0.742) 1.708 1.431 ( 0.144 -1.220 0.712) 1.420 1.531 ( -1.195 0.383 -0.811) 1.494 1.568 ( -1.316 -0.230 -0.792) 1.553 1.681 ( 1.194 -0.545 0.669) 1.473 1.745 ( -0.357 1.900 -2.120) 2.869 1.793 ( -7.989 -2.239 -2.719) 8.731 1.851 ( 0.480 1.368 -3.509) 3.797 1.876 ( 1.240 -1.482 1.200) 2.275 2.029 ( -0.275 -2.434 1.556) 2.902 2.070 ( -1.694 -0.296 -3.279) 3.703 2.353 ( -2.695 -2.952 -1.080) 4.141 2.383 ( -3.661 -0.017 -1.945) 4.146 2.489 ( 4.509 1.829 3.217) 5.833 2.503 ( 1.441 -1.170 2.183) 2.866 2.606 ( 0.367 -0.690 -3.252) 3.345 2.624 ( -0.795 2.901 1.868) 3.541 2.712 ( 0.947 -0.734 -1.128) 1.645 2.730 ( 2.810 0.735 -0.626) 2.971 2.793 ( 0.465 -0.460 1.683) 1.805 2.840 ( -0.326 0.924 1.985) 2.214 2.947 ( 0.910 -1.978 -1.810) 2.832 2.985 ( -0.495 0.075 -0.808) 0.951 3.554 ( 4.256 0.102 1.204) 4.424 3.729 ( -0.557 2.522 -2.121) 3.342 3.741 ( 1.224 3.373 2.314) 4.270 3.843 ( 4.004 -1.828 3.547) 5.653 4.004 ( 3.938 -1.677 -1.748) 4.624 4.266 ( -0.443 -1.947 -2.535) 3.227 5.393 ( 0.237 -0.435 -0.876) 1.007 5.414 ( -1.295 0.210 -1.083) 1.701 5.525 ( 1.007 -0.135 2.385) 2.593 5.562 ( -1.019 -0.600 0.839) 1.449 5.627 ( 1.230 1.759 -0.845) 2.307 5.757 ( -0.723 2.216 1.759) 2.920 5.831 ( 6.276 -0.034 -1.993) 6.585 5.964 ( -2.762 -0.834 -0.336) 2.904 6.089 ( 1.733 0.911 -0.657) 2.065 6.195 ( 0.726 -4.647 0.359) 4.717 6.447 ( 1.198 -3.189 1.563) 3.748 6.468 ( -1.832 -1.559 1.684) 2.936 6.532 ( -2.860 5.358 0.042) 6.074 6.654 ( -2.116 -0.049 -5.360) 5.763 6.772 ( -1.865 0.924 2.137) 2.983 6.931 ( 1.960 2.215 2.843) 4.102 7.301 ( -0.168 0.388 0.552) 0.695 7.406 ( -0.567 -0.792 -0.674) 1.185 7.996 ( -1.552 -0.625 0.190) 1.684 8.219 ( 0.091 0.479 -0.366) 0.610 8.660 ( 1.042 1.062 0.650) 1.624 8.789 ( 2.278 1.744 -0.892) 3.004 8.857 ( -1.305 0.831 -2.071) 2.585 8.977 ( -1.375 -2.649 4.986) 5.811 9.985 ( 2.401 -0.844 -0.048) 2.545 10.041 ( -0.307 0.889 0.237) 0.970 10.105 ( -1.713 -0.858 0.272) 1.935 10.152 ( 0.151 0.163 0.802) 0.832 10.330 ( -0.469 -0.008 -0.376) 0.601 10.384 ( -1.164 0.602 0.566) 1.427 10.608 ( -2.066 -1.467 -0.860) 2.676 10.687 ( 0.283 0.549 -0.961) 1.142 10.824 ( 0.458 2.272 2.927) 3.734 10.877 ( 1.556 0.558 -0.223) 1.668 10.963 ( -0.798 -1.822 0.268) 2.007 11.134 ( -0.966 0.023 -1.717) 1.970 ======================= Grid point 12 (9/60) ======================= q-point: (-0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.491 ( -13.421 -2.054 -0.651) 13.592 0.622 ( -16.188 2.359 -2.979) 16.628 1.055 ( -2.801 0.494 -0.156) 2.849 1.185 ( -2.455 -1.838 2.390) 3.888 1.245 ( -3.858 -1.177 0.820) 4.116 1.256 ( -11.844 -2.667 -4.723) 13.027 1.334 ( -3.038 -0.246 2.115) 3.710 1.358 ( -3.553 -1.490 -1.215) 4.040 1.408 ( 0.735 -2.794 0.436) 2.922 1.475 ( -2.268 2.961 -1.498) 4.019 1.555 ( -1.477 1.046 -0.995) 2.065 1.570 ( -2.303 -1.948 -1.742) 3.483 1.686 ( -2.168 -0.788 -0.838) 2.454 1.757 ( 1.525 1.425 0.437) 2.132 1.820 ( 2.255 0.395 -2.891) 3.688 1.942 ( 2.111 0.738 2.553) 3.394 2.014 ( -0.750 -1.246 -0.381) 1.504 2.053 ( -0.059 -0.120 0.354) 0.379 2.296 ( -2.141 -2.578 -0.716) 3.426 2.327 ( -3.698 0.639 -0.890) 3.857 2.524 ( 0.645 0.307 0.475) 0.858 2.567 ( 0.421 -1.505 -0.846) 1.777 2.594 ( 3.956 -0.012 0.834) 4.043 2.646 ( -0.800 3.096 0.325) 3.214 2.704 ( 1.719 -1.722 -0.285) 2.450 2.761 ( 1.794 2.468 -1.137) 3.256 2.812 ( 0.675 -0.437 0.744) 1.095 2.876 ( 1.314 0.549 1.108) 1.804 2.920 ( 0.467 -1.815 -0.324) 1.902 2.972 ( 0.249 0.641 -0.734) 1.005 3.651 ( 7.228 -0.078 2.358) 7.603 3.727 ( 1.720 2.729 -0.761) 3.314 3.820 ( 3.293 3.728 1.474) 5.188 3.912 ( 3.249 -3.933 1.824) 5.418 4.026 ( 1.361 0.585 1.817) 2.345 4.198 ( -0.522 -1.114 -4.215) 4.391 5.382 ( 0.958 -0.291 -0.427) 1.088 5.404 ( 0.674 0.870 -0.532) 1.223 5.556 ( 0.363 -1.461 0.379) 1.552 5.566 ( -1.637 0.535 1.891) 2.558 5.624 ( 1.497 0.612 -2.404) 2.897 5.791 ( 2.328 2.713 -0.221) 3.582 5.895 ( 4.472 -1.162 2.329) 5.174 5.920 ( -3.262 0.871 -0.512) 3.415 6.101 ( 0.959 0.931 -0.351) 1.382 6.174 ( -0.994 -4.676 0.757) 4.840 6.404 ( -3.704 1.007 -1.402) 4.087 6.498 ( 0.828 -5.433 1.188) 5.622 6.559 ( 0.010 2.796 1.464) 3.157 6.575 ( -0.520 2.879 -1.914) 3.496 6.782 ( -2.794 0.255 1.824) 3.347 6.995 ( 1.614 0.730 1.582) 2.374 7.304 ( -1.540 -0.109 0.843) 1.759 7.378 ( -0.777 -0.547 -1.384) 1.678 7.973 ( -1.829 -0.450 -0.098) 1.886 8.219 ( 0.277 0.289 -0.224) 0.459 8.699 ( 1.713 1.185 1.429) 2.526 8.794 ( 1.343 0.024 -1.620) 2.104 8.816 ( -0.613 0.437 -1.978) 2.117 9.046 ( -1.719 -1.162 7.150) 7.445 10.005 ( 2.201 -0.651 -0.050) 2.296 10.055 ( -0.209 1.143 1.255) 1.711 10.096 ( 0.465 -1.225 0.256) 1.335 10.162 ( -0.498 0.921 0.156) 1.058 10.317 ( -1.118 -0.139 -0.098) 1.131 10.377 ( -1.606 -0.031 0.167) 1.615 10.562 ( -2.517 -0.881 -0.738) 2.767 10.674 ( 0.150 0.384 -1.407) 1.466 10.864 ( 1.857 0.083 -0.372) 1.896 10.901 ( -1.979 1.202 2.599) 3.481 10.969 ( 1.613 -0.867 1.226) 2.204 11.080 ( -1.915 -0.230 -2.831) 3.426 ======================= Grid point 13 (10/60) ======================= q-point: (-0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.340 ( -15.951 -0.327 2.258) 16.114 0.409 ( -19.334 0.030 -1.798) 19.417 0.797 ( -35.452 0.168 -0.025) 35.452 1.026 ( -2.842 0.057 -0.142) 2.847 1.225 ( 0.700 1.701 -0.942) 2.067 1.258 ( -2.082 -1.554 -0.318) 2.618 1.345 ( 0.968 0.024 2.225) 2.427 1.360 ( 0.097 -0.272 0.096) 0.304 1.391 ( -0.989 -0.238 -0.966) 1.402 1.472 ( 0.466 1.175 -0.039) 1.265 1.505 ( -2.300 -0.918 -0.304) 2.495 1.577 ( 0.876 0.271 0.282) 0.959 1.644 ( -2.025 -0.167 -0.466) 2.084 1.809 ( 2.937 0.940 -0.539) 3.131 1.813 ( 3.996 -1.042 0.349) 4.144 1.983 ( 0.331 0.659 1.276) 1.474 2.004 ( -1.122 -0.589 -0.340) 1.312 2.042 ( -1.429 0.037 -0.340) 1.469 2.253 ( -2.748 0.026 -0.359) 2.771 2.290 ( -2.653 -0.021 0.448) 2.691 2.538 ( 0.429 -0.209 0.643) 0.801 2.555 ( 0.249 0.205 -0.925) 0.980 2.594 ( -0.543 -0.189 -0.408) 0.706 2.668 ( 0.450 0.150 0.064) 0.478 2.736 ( 3.162 -0.316 1.257) 3.418 2.753 ( 0.796 0.506 -1.419) 1.704 2.831 ( 2.081 -0.028 -0.373) 2.114 2.900 ( 0.151 -0.105 0.589) 0.617 2.922 ( 0.188 -0.162 0.183) 0.308 2.975 ( 1.243 0.114 -0.197) 1.264 3.737 ( 6.095 -0.342 -0.800) 6.157 3.772 ( 4.100 0.414 0.619) 4.167 3.876 ( 5.131 -0.211 -2.116) 5.554 3.944 ( 0.494 0.268 2.582) 2.642 4.083 ( 1.360 -0.112 -2.084) 2.491 4.114 ( -3.654 -0.020 1.894) 4.115 5.401 ( 2.414 0.672 0.069) 2.506 5.413 ( 1.773 -0.969 -0.107) 2.023 5.551 ( -2.480 0.939 1.063) 2.857 5.569 ( 0.488 -0.703 -1.878) 2.064 5.604 ( 0.463 0.151 0.362) 0.606 5.820 ( 2.414 0.066 -0.721) 2.520 5.871 ( -2.563 -0.047 -0.935) 2.728 5.986 ( 3.818 -0.049 1.934) 4.280 6.110 ( 0.071 0.513 -0.081) 0.524 6.142 ( -2.528 -0.792 0.008) 2.649 6.354 ( -4.574 0.335 0.192) 4.590 6.475 ( 1.819 -0.268 -1.210) 2.201 6.590 ( 1.623 -3.284 1.689) 4.033 6.604 ( -0.336 3.745 0.546) 3.800 6.780 ( -0.604 -0.292 -1.043) 1.240 7.022 ( 0.831 -0.001 -0.035) 0.832 7.295 ( -1.846 0.014 0.047) 1.847 7.349 ( -1.028 -0.017 -0.005) 1.028 7.955 ( -1.233 0.001 0.009) 1.233 8.220 ( 0.178 0.002 -0.001) 0.178 8.750 ( 1.431 0.656 1.252) 2.011 8.770 ( 1.215 -1.700 -1.126) 2.373 8.791 ( -0.344 1.086 -1.162) 1.628 9.132 ( 0.592 -0.052 1.151) 1.296 10.019 ( 1.554 -0.050 -0.438) 1.615 10.082 ( -0.247 0.198 0.457) 0.556 10.109 ( 2.713 -0.234 0.150) 2.727 10.156 ( -0.947 0.118 -0.280) 0.995 10.304 ( -1.335 -0.020 0.151) 1.344 10.357 ( -1.782 -0.016 -0.102) 1.785 10.528 ( -2.213 0.011 0.036) 2.213 10.654 ( -0.779 -0.025 0.180) 0.800 10.877 ( 1.988 0.249 -0.550) 2.078 10.910 ( -0.803 -0.276 0.017) 0.850 11.005 ( -0.840 -0.023 0.262) 0.881 11.022 ( -0.595 0.069 0.053) 0.602 ======================= Grid point 15 (11/60) ======================= q-point: ( 0.14 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.700 ( -2.990 -5.179 12.291) 13.668 0.839 ( 9.015 7.951 10.309) 15.836 1.018 ( 1.826 1.812 -1.343) 2.902 1.049 ( -2.470 -0.793 -2.803) 3.819 1.129 ( -0.823 4.696 0.089) 4.768 1.266 ( -2.777 3.403 1.096) 4.527 1.358 ( -2.504 -2.158 1.795) 3.761 1.382 ( 1.425 -0.363 1.188) 1.890 1.463 ( 2.431 1.764 2.932) 4.197 1.495 ( -1.320 2.317 1.393) 3.008 1.549 ( -0.967 0.239 0.039) 0.997 1.609 ( -3.635 7.779 4.332) 9.617 1.660 ( -3.476 2.061 0.476) 4.069 1.791 ( 1.556 -0.781 -0.084) 1.743 1.856 ( -0.108 -0.050 -2.445) 2.447 1.874 ( -1.429 -0.014 -2.588) 2.956 1.932 ( -2.731 1.684 -0.051) 3.209 2.158 ( 1.326 -2.953 3.498) 4.766 2.315 ( -2.274 -0.553 1.789) 2.946 2.338 ( 0.162 2.438 1.909) 3.100 2.521 ( 1.111 -2.383 -0.057) 2.630 2.552 ( 2.223 -1.317 -1.125) 2.818 2.607 ( -0.174 1.327 -0.310) 1.374 2.700 ( 0.504 -2.567 1.158) 2.860 2.714 ( 0.072 -1.753 -0.026) 1.755 2.767 ( -0.323 -0.500 -0.724) 0.937 2.801 ( -0.513 -0.316 -3.677) 3.726 2.833 ( 5.399 0.846 -0.551) 5.493 2.930 ( -3.723 0.880 1.042) 3.965 3.003 ( 0.580 -1.881 0.710) 2.092 3.626 ( 3.884 -1.667 -2.118) 4.728 3.669 ( -2.141 -1.979 -4.278) 5.177 3.764 ( -0.431 3.164 -0.929) 3.326 3.842 ( 1.952 -4.264 -3.512) 5.859 4.025 ( -2.441 0.016 -0.878) 2.594 4.329 ( 1.165 -2.931 1.869) 3.666 5.428 ( 0.814 -1.413 0.649) 1.755 5.432 ( 0.324 -0.931 1.034) 1.429 5.501 ( 0.360 0.978 -0.868) 1.356 5.539 ( -0.200 -1.337 -0.233) 1.372 5.676 ( -1.665 -1.637 0.025) 2.335 5.711 ( 3.843 0.176 -4.210) 5.703 5.848 ( -3.092 2.107 -2.033) 4.258 6.000 ( -0.494 1.648 2.230) 2.816 6.077 ( 0.421 -0.690 -1.206) 1.452 6.158 ( -1.982 0.412 1.340) 2.428 6.397 ( -0.231 -2.001 -0.798) 2.167 6.440 ( -0.754 -0.722 1.803) 2.083 6.562 ( 2.317 4.598 0.656) 5.190 6.685 ( -2.391 -0.894 3.686) 4.484 6.752 ( 1.820 2.792 2.064) 3.920 6.902 ( 0.307 0.285 -5.156) 5.173 7.263 ( -1.294 1.863 -0.278) 2.286 7.415 ( 0.111 -0.543 0.924) 1.078 7.978 ( -0.302 0.567 1.243) 1.399 8.231 ( 0.338 -0.025 -0.062) 0.344 8.682 ( 1.778 0.557 -1.000) 2.115 8.746 ( -4.262 3.271 -3.183) 6.245 8.854 ( 1.387 -1.889 1.009) 2.552 8.929 ( -0.373 1.240 2.752) 3.042 9.993 ( -1.425 -0.446 -0.798) 1.693 10.019 ( 0.540 1.562 -0.629) 1.768 10.110 ( 1.029 -3.680 0.422) 3.844 10.183 ( 1.082 -0.065 0.626) 1.251 10.329 ( -0.214 1.765 0.777) 1.940 10.342 ( -0.896 1.280 0.027) 1.563 10.607 ( -0.252 -0.004 2.735) 2.747 10.717 ( 0.912 -0.763 -0.123) 1.196 10.793 ( 1.457 1.107 -2.973) 3.490 10.830 ( -2.992 1.160 -1.071) 3.383 11.014 ( 1.733 -2.461 1.195) 3.239 11.125 ( -0.947 1.721 1.238) 2.322 ======================= Grid point 16 (12/60) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.814 ( -1.689 -3.734 8.180) 9.149 0.973 ( -4.802 -0.600 -1.166) 4.978 1.042 ( 2.501 2.611 1.692) 3.992 1.069 ( 3.092 2.032 3.599) 5.161 1.200 ( 0.284 4.830 4.004) 6.280 1.291 ( 2.234 1.732 0.415) 2.857 1.344 ( -1.365 -0.568 0.318) 1.512 1.420 ( 2.050 0.355 1.067) 2.338 1.488 ( -3.038 0.337 0.389) 3.081 1.531 ( 1.507 1.877 0.435) 2.446 1.561 ( -0.657 1.651 0.443) 1.832 1.653 ( -0.354 2.108 1.418) 2.565 1.718 ( -0.323 6.035 3.614) 7.042 1.750 ( -0.278 -0.479 -2.455) 2.516 1.823 ( 1.277 1.368 -2.829) 3.392 1.850 ( -3.073 1.213 2.011) 3.868 1.944 ( 1.242 1.659 1.372) 2.486 2.188 ( -0.137 -3.786 1.913) 4.244 2.328 ( 0.426 -0.424 1.713) 1.815 2.393 ( 0.505 2.880 1.881) 3.477 2.494 ( 0.039 -5.783 -0.810) 5.840 2.571 ( 1.824 0.755 -0.237) 1.988 2.608 ( -0.231 0.660 0.410) 0.811 2.673 ( -1.084 -3.258 -2.132) 4.042 2.691 ( 0.005 -1.835 -2.348) 2.980 2.734 ( -0.153 -0.940 -0.260) 0.987 2.763 ( -0.562 0.296 -0.351) 0.726 2.888 ( 2.346 -0.665 0.230) 2.450 2.909 ( -2.764 3.024 0.243) 4.104 2.999 ( 0.223 -2.897 0.208) 2.913 3.564 ( -1.700 -2.723 -3.275) 4.586 3.661 ( 4.854 -0.488 0.640) 4.920 3.735 ( -1.573 0.294 -2.802) 3.227 3.789 ( -0.045 -0.050 -1.767) 1.768 3.977 ( -1.436 -0.453 -1.939) 2.455 4.326 ( 0.043 -3.727 -0.416) 3.751 5.416 ( -0.220 -1.213 -0.777) 1.457 5.456 ( 0.328 -1.477 2.075) 2.568 5.489 ( -1.507 -0.452 0.005) 1.573 5.551 ( 3.253 -1.360 0.086) 3.527 5.634 ( -0.836 0.490 -2.309) 2.504 5.700 ( 2.090 -0.706 -0.864) 2.369 5.804 ( -2.484 3.562 -1.934) 4.754 5.998 ( -3.065 1.535 0.087) 3.429 6.084 ( 2.237 -0.388 -0.680) 2.370 6.173 ( -0.632 0.491 1.258) 1.491 6.354 ( 1.959 -8.047 0.221) 8.285 6.499 ( 0.223 3.626 2.192) 4.243 6.622 ( -0.979 3.799 1.876) 4.348 6.706 ( -1.273 -0.625 2.948) 3.271 6.803 ( -0.051 0.523 -3.795) 3.831 6.838 ( 1.205 3.726 0.134) 3.919 7.268 ( -0.186 2.277 0.358) 2.313 7.422 ( 0.090 -1.079 0.374) 1.146 8.003 ( -0.025 0.160 1.587) 1.596 8.229 ( -0.058 0.413 -0.461) 0.621 8.678 ( -2.259 0.503 -0.841) 2.462 8.704 ( 2.065 2.680 -1.407) 3.663 8.871 ( 2.199 -1.907 -0.361) 2.933 8.972 ( -1.848 1.121 3.097) 3.777 9.964 ( -0.950 -0.677 -0.515) 1.275 10.029 ( 0.673 1.818 -0.459) 1.992 10.111 ( 1.413 -3.166 0.841) 3.568 10.186 ( -1.194 -1.350 0.538) 1.881 10.336 ( -0.706 1.973 -0.013) 2.096 10.369 ( 0.689 1.609 1.188) 2.116 10.649 ( 0.057 -0.894 2.511) 2.666 10.702 ( -0.422 -0.429 -1.386) 1.511 10.781 ( 1.591 1.552 -1.514) 2.689 10.809 ( -1.073 2.490 0.220) 2.721 11.019 ( -0.288 -3.068 0.662) 3.152 11.142 ( 0.175 1.441 0.080) 1.454 ======================= Grid point 17 (13/60) ======================= q-point: (-0.57 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.843 ( -7.631 -3.040 2.687) 8.642 0.936 ( -2.602 1.092 2.055) 3.491 1.074 ( -2.804 3.594 1.182) 4.709 1.160 ( 1.035 0.228 3.618) 3.770 1.262 ( 1.683 -0.738 1.567) 2.415 1.296 ( -2.684 0.951 -0.928) 2.995 1.364 ( -0.334 2.550 2.684) 3.717 1.442 ( -2.934 1.312 1.505) 3.549 1.468 ( -1.404 -0.033 -0.639) 1.543 1.542 ( -0.539 1.591 -1.421) 2.200 1.568 ( 1.301 0.830 0.073) 1.545 1.648 ( 1.640 -1.011 -1.398) 2.380 1.750 ( -0.687 3.002 0.919) 3.214 1.791 ( 2.312 1.701 -0.648) 2.943 1.843 ( 2.001 2.942 1.280) 3.781 1.852 ( -0.871 -0.566 1.347) 1.701 2.007 ( 2.355 0.915 1.563) 2.970 2.157 ( -3.209 -3.645 -1.687) 5.141 2.374 ( 3.158 -0.713 1.378) 3.518 2.417 ( -1.809 -0.273 -0.294) 1.853 2.442 ( -1.260 -1.840 -0.483) 2.281 2.580 ( -3.928 0.542 0.404) 3.985 2.591 ( 2.226 -1.876 -1.855) 3.452 2.608 ( -0.911 -1.730 -0.395) 1.995 2.660 ( 1.665 -1.046 -1.102) 2.254 2.744 ( -1.089 0.856 -0.970) 1.691 2.763 ( 1.702 0.308 1.735) 2.450 2.875 ( -2.881 -1.180 1.415) 3.420 2.918 ( 1.442 0.330 -1.482) 2.094 2.987 ( 0.307 -0.945 -0.467) 1.097 3.504 ( 0.347 -1.908 -1.114) 2.237 3.687 ( 2.911 -0.331 -3.451) 4.527 3.728 ( 5.305 -0.613 0.311) 5.350 3.777 ( -1.984 3.104 0.930) 3.800 3.947 ( 0.452 -0.632 -0.080) 0.781 4.280 ( -0.626 -3.463 -1.875) 3.987 5.394 ( -0.138 -0.788 -0.910) 1.212 5.459 ( -2.554 -0.356 -0.268) 2.592 5.496 ( 1.305 -1.132 2.186) 2.786 5.566 ( 1.216 -1.825 0.091) 2.195 5.615 ( 0.821 1.218 -0.840) 1.692 5.712 ( 4.210 0.001 -2.149) 4.727 5.785 ( -2.320 4.161 0.632) 4.805 5.986 ( -0.633 0.877 -0.085) 1.085 6.077 ( -0.208 0.569 -1.145) 1.295 6.173 ( 0.548 -4.269 0.332) 4.316 6.371 ( 3.939 -5.879 3.029) 7.698 6.528 ( -1.521 2.701 -0.752) 3.190 6.614 ( -3.979 1.994 -0.754) 4.514 6.712 ( -3.399 1.123 -1.738) 3.979 6.780 ( 1.298 1.764 2.362) 3.221 6.895 ( 1.601 2.821 1.284) 3.488 7.294 ( 0.390 1.976 0.889) 2.202 7.415 ( -0.145 -1.433 -0.326) 1.477 8.022 ( -0.773 -0.457 1.226) 1.519 8.221 ( -0.240 0.712 -0.635) 0.984 8.656 ( -0.851 0.966 -0.101) 1.291 8.731 ( 2.926 2.160 -0.801) 3.724 8.859 ( 1.000 -2.038 -1.697) 2.835 9.010 ( -1.812 0.602 3.581) 4.058 9.953 ( 0.397 -0.534 -0.071) 0.669 10.033 ( 0.520 0.480 -0.531) 0.885 10.128 ( 1.023 -0.618 0.702) 1.386 10.167 ( -2.100 -1.828 0.822) 2.903 10.340 ( -0.645 1.147 0.158) 1.325 10.397 ( 0.027 1.222 0.631) 1.375 10.655 ( -2.258 -1.818 0.486) 2.939 10.680 ( 0.461 0.451 -0.911) 1.116 10.797 ( 2.310 2.246 -0.876) 3.339 10.845 ( 0.342 2.477 2.816) 3.766 10.997 ( -1.642 -2.888 0.170) 3.327 11.141 ( 0.170 0.497 -1.336) 1.436 ======================= Grid point 18 (14/60) ======================= q-point: (-0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.756 ( -11.342 -2.016 1.654) 11.638 0.922 ( -10.462 2.517 1.825) 10.914 1.087 ( -0.892 2.046 0.566) 2.302 1.197 ( -0.495 -0.042 1.170) 1.271 1.267 ( -2.591 0.464 1.958) 3.280 1.293 ( 1.805 0.986 -1.379) 2.476 1.403 ( -1.779 1.057 1.241) 2.413 1.425 ( -2.903 -3.672 0.682) 4.730 1.451 ( -1.962 1.253 1.489) 2.764 1.527 ( 0.440 1.316 -1.281) 1.888 1.571 ( -0.244 0.588 -0.178) 0.661 1.662 ( 1.842 -0.348 -0.075) 1.876 1.736 ( -3.827 0.711 -1.671) 4.236 1.785 ( 0.917 0.021 -3.023) 3.159 1.847 ( -7.406 -0.071 -0.811) 7.451 1.898 ( 1.350 0.827 3.113) 3.493 2.027 ( 1.169 -2.093 0.545) 2.458 2.048 ( -3.168 -0.469 -2.545) 4.091 2.360 ( -3.705 -3.145 -0.047) 4.861 2.376 ( -0.437 0.559 -2.038) 2.158 2.470 ( 3.905 -0.419 1.031) 4.060 2.539 ( -0.115 0.729 -1.276) 1.473 2.582 ( -2.216 -0.957 1.885) 3.062 2.644 ( 2.371 -0.752 1.551) 2.931 2.660 ( 3.575 -0.627 -1.307) 3.857 2.729 ( -1.327 4.199 -0.803) 4.476 2.801 ( 0.997 -2.113 0.536) 2.397 2.861 ( 0.942 -1.863 -0.320) 2.112 2.911 ( -0.708 0.417 0.386) 0.907 2.977 ( -0.228 0.352 -0.650) 0.773 3.524 ( 4.165 -0.597 1.387) 4.431 3.671 ( 4.046 1.874 -3.730) 5.813 3.750 ( 3.733 -0.701 -1.732) 4.174 3.833 ( 2.842 0.740 2.563) 3.898 3.982 ( 1.689 0.446 2.682) 3.201 4.220 ( -1.074 -2.334 -2.151) 3.351 5.377 ( -0.014 -0.759 -0.465) 0.890 5.421 ( -2.506 0.346 -0.677) 2.619 5.532 ( 1.265 -0.661 0.675) 1.579 5.579 ( 0.980 -0.796 0.786) 1.488 5.610 ( 0.082 0.799 -1.177) 1.425 5.716 ( 4.558 0.592 -2.201) 5.096 5.835 ( 0.786 2.686 3.066) 4.151 5.977 ( -1.614 0.183 -0.526) 1.707 6.069 ( 1.051 1.749 -0.728) 2.167 6.164 ( 1.481 -6.402 1.711) 6.790 6.424 ( 1.946 -1.429 -0.366) 2.442 6.481 ( 0.143 -0.829 -1.251) 1.507 6.588 ( -3.113 1.087 0.358) 3.317 6.658 ( -5.865 3.470 -0.049) 6.814 6.824 ( -1.110 0.376 1.354) 1.790 6.947 ( 2.819 1.421 0.780) 3.252 7.322 ( -0.252 1.344 1.127) 1.772 7.392 ( -0.436 -1.422 -0.930) 1.754 8.017 ( -2.043 -0.513 0.450) 2.154 8.216 ( -0.003 0.520 -0.333) 0.617 8.668 ( 0.955 1.098 0.753) 1.638 8.755 ( 2.295 0.828 -1.150) 2.697 8.822 ( 0.085 -1.097 -2.040) 2.318 9.060 ( -0.381 0.183 3.835) 3.859 9.962 ( 1.478 -0.295 0.180) 1.518 10.035 ( 1.111 -0.061 -0.279) 1.147 10.125 ( -1.672 -0.642 -0.017) 1.791 10.167 ( -0.122 -0.001 0.984) 0.992 10.340 ( -1.072 0.393 0.326) 1.188 10.404 ( -0.763 0.471 0.083) 0.900 10.621 ( -2.937 -0.724 -0.009) 3.025 10.674 ( 0.003 -0.003 -0.397) 0.397 10.815 ( 2.651 1.534 -1.493) 3.407 10.926 ( 0.586 1.887 4.525) 4.938 10.962 ( -1.854 -2.084 -0.180) 2.796 11.107 ( -0.662 -0.262 -2.585) 2.682 ======================= Grid point 19 (15/60) ======================= q-point: (-0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.648 ( -13.205 -1.386 2.407) 13.494 0.795 ( -17.256 0.302 -0.946) 17.284 1.077 ( -1.981 0.633 -0.861) 2.251 1.207 ( 0.336 0.764 -0.235) 0.867 1.263 ( -0.447 2.930 -4.062) 5.028 1.301 ( -1.760 0.256 3.061) 3.540 1.379 ( -0.766 -5.051 0.560) 5.140 1.405 ( -1.708 -0.531 0.156) 1.796 1.450 ( -10.050 0.901 2.892) 10.497 1.498 ( -5.016 2.414 -1.838) 5.862 1.552 ( -2.573 -1.047 -1.671) 3.241 1.597 ( -6.203 1.681 2.115) 6.766 1.690 ( -1.680 -0.908 -0.033) 1.910 1.734 ( 2.409 -2.527 -2.058) 4.052 1.780 ( -1.707 1.858 -0.612) 2.597 1.972 ( 1.072 0.769 2.501) 2.828 2.008 ( -0.041 -0.751 -0.500) 0.903 2.048 ( 1.500 -0.118 -0.318) 1.537 2.317 ( -3.254 -0.297 0.386) 3.291 2.343 ( -1.581 -0.084 -0.680) 1.723 2.503 ( 2.680 2.823 -1.462) 4.158 2.551 ( 1.493 -3.917 1.677) 4.515 2.585 ( -0.204 -0.716 0.723) 1.038 2.661 ( 1.624 0.862 -0.010) 1.838 2.686 ( 0.066 0.299 0.082) 0.317 2.732 ( 1.122 2.067 -1.647) 2.871 2.793 ( 1.973 -0.793 -0.137) 2.131 2.868 ( 1.927 -1.002 -0.489) 2.226 2.920 ( -0.356 -0.055 1.356) 1.404 2.969 ( -0.654 0.566 -0.079) 0.869 3.600 ( 5.987 -0.432 0.829) 6.059 3.685 ( 4.552 2.095 -1.375) 5.196 3.752 ( 6.073 -2.631 -3.154) 7.332 3.913 ( 2.409 2.175 2.947) 4.384 4.037 ( 2.659 -1.046 -0.215) 2.865 4.177 ( -2.218 -0.135 0.870) 2.386 5.373 ( 0.328 -0.551 0.375) 0.743 5.398 ( -0.751 0.351 -0.370) 0.908 5.540 ( 1.295 0.773 -1.624) 2.217 5.565 ( 0.822 -1.332 -0.780) 1.749 5.616 ( -0.436 1.021 0.198) 1.127 5.749 ( 3.920 -0.610 0.172) 3.971 5.907 ( 2.373 0.722 2.163) 3.291 5.940 ( -2.528 -0.278 -0.936) 2.710 6.092 ( 1.543 2.749 -0.367) 3.174 6.176 ( -0.100 -4.349 2.340) 4.940 6.382 ( 1.630 4.162 -4.170) 6.113 6.496 ( -1.894 -4.357 1.217) 4.904 6.564 ( -1.077 -1.800 1.793) 2.759 6.647 ( -3.816 4.681 1.103) 6.139 6.806 ( -1.794 -1.124 -1.169) 2.418 6.986 ( 2.711 -0.015 -0.257) 2.723 7.333 ( -1.467 0.301 0.236) 1.516 7.368 ( -0.570 -0.313 -0.139) 0.665 7.994 ( -2.423 0.017 0.061) 2.424 8.216 ( 0.148 0.009 0.022) 0.150 8.710 ( 2.163 1.011 1.450) 2.794 8.743 ( 1.300 -2.345 -1.784) 3.221 8.796 ( -0.134 1.526 -1.275) 1.993 9.114 ( 1.041 -0.246 1.547) 1.881 9.982 ( 1.722 0.242 0.095) 1.742 10.051 ( 2.241 -0.057 0.214) 2.252 10.101 ( -1.275 -0.657 -0.525) 1.527 10.175 ( -0.660 0.628 -0.013) 0.911 10.334 ( -1.472 -0.071 0.553) 1.574 10.391 ( -1.307 -0.139 -0.307) 1.350 10.588 ( -3.241 0.246 0.094) 3.252 10.669 ( -0.571 -0.399 0.428) 0.818 10.828 ( 2.654 0.942 -1.234) 3.074 10.930 ( -0.981 -1.622 -0.512) 1.963 11.010 ( -0.030 1.458 3.675) 3.954 11.048 ( -1.428 -0.557 -2.483) 2.918 ======================= Grid point 20 (16/60) ======================= q-point: (-0.14 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.526 ( -16.556 0.594 -0.476) 16.573 0.603 ( -14.243 -2.390 5.139) 15.329 1.043 ( -2.697 1.059 -0.567) 2.953 1.183 ( -1.099 1.605 -3.606) 4.097 1.209 ( -2.502 3.393 -2.782) 5.051 1.278 ( -16.705 4.251 6.744) 18.510 1.351 ( -0.779 -3.275 0.111) 3.368 1.368 ( -3.200 -0.102 -0.069) 3.203 1.404 ( -0.076 1.895 0.939) 2.116 1.495 ( -1.632 -0.712 0.446) 1.836 1.527 ( -2.132 0.107 1.837) 2.816 1.590 ( -3.458 0.500 0.762) 3.576 1.666 ( -1.721 1.456 0.596) 2.332 1.752 ( 3.589 -1.480 -0.494) 3.914 1.799 ( 3.277 0.676 1.541) 3.684 1.976 ( -0.082 -2.198 -2.717) 3.496 2.018 ( 0.686 -0.155 2.633) 2.725 2.045 ( -0.976 1.655 -1.327) 2.335 2.293 ( -2.797 2.362 0.069) 3.662 2.329 ( -2.536 -0.472 1.662) 3.068 2.536 ( 2.813 2.580 -0.390) 3.837 2.550 ( -0.399 -1.453 0.243) 1.526 2.596 ( -0.197 -1.586 1.240) 2.023 2.647 ( 1.218 -1.971 -1.664) 2.852 2.719 ( 3.257 1.853 0.371) 3.765 2.736 ( 0.365 -0.504 0.513) 0.807 2.807 ( 0.654 0.592 -0.761) 1.165 2.871 ( 2.941 -0.985 -1.425) 3.413 2.942 ( -0.669 0.290 1.510) 1.677 2.965 ( -0.102 0.020 0.131) 0.167 3.662 ( 5.491 0.593 -0.500) 5.545 3.707 ( 4.039 -2.719 -2.625) 5.531 3.765 ( 6.393 -0.072 -1.881) 6.664 3.993 ( -0.322 -2.204 -0.495) 2.282 3.996 ( 1.845 2.309 -1.499) 3.314 4.212 ( -0.919 0.129 4.496) 4.591 5.389 ( 1.229 -0.091 0.688) 1.411 5.396 ( 0.414 -0.701 0.404) 0.909 5.520 ( 1.115 1.620 -2.399) 3.102 5.588 ( 0.696 0.525 0.944) 1.285 5.611 ( 0.813 -0.299 0.205) 0.890 5.772 ( 2.016 -1.032 -0.991) 2.472 5.901 ( -3.070 0.655 0.134) 3.142 5.952 ( 2.895 -2.909 0.339) 4.119 6.105 ( 0.049 1.036 -0.734) 1.271 6.178 ( -1.880 1.639 0.689) 2.587 6.404 ( 1.639 3.333 0.245) 3.722 6.441 ( -1.604 -0.776 -0.818) 1.960 6.594 ( 0.211 -2.179 2.749) 3.514 6.632 ( -3.458 -2.543 -0.503) 4.322 6.747 ( -1.960 1.419 -2.967) 3.828 6.992 ( 1.956 -0.591 -1.822) 2.738 7.306 ( -1.770 0.082 -0.881) 1.979 7.377 ( -0.623 0.490 1.463) 1.664 7.974 ( -1.902 0.426 0.123) 1.954 8.219 ( 0.235 -0.294 0.242) 0.447 8.709 ( 1.041 -1.996 -1.845) 2.910 8.771 ( 2.567 0.369 1.833) 3.176 8.792 ( -0.100 2.125 -0.050) 2.128 9.084 ( -2.581 -1.100 -4.887) 5.635 10.001 ( 1.214 1.202 -0.233) 1.724 10.063 ( -0.382 -1.782 -1.443) 2.324 10.092 ( 2.566 0.731 0.561) 2.727 10.158 ( -1.316 0.026 -0.803) 1.542 10.325 ( -1.698 -0.341 0.536) 1.813 10.372 ( -1.201 0.201 -0.324) 1.260 10.566 ( -2.764 0.795 0.922) 3.020 10.678 ( -0.004 -0.810 1.580) 1.775 10.839 ( 2.339 1.392 -1.914) 3.327 10.907 ( -0.721 -1.661 -0.155) 1.818 10.987 ( -0.474 0.166 -2.127) 2.185 11.074 ( -1.152 0.456 3.186) 3.418 ======================= Grid point 22 (17/60) ======================= q-point: ( 0.14 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.811 ( 5.568 -1.845 2.764) 6.484 0.874 ( 6.723 1.943 1.688) 7.199 1.006 ( 1.931 0.304 3.679) 4.166 1.055 ( -2.638 -0.364 0.331) 2.684 1.203 ( 0.658 6.450 2.942) 7.120 1.235 ( 1.458 -2.217 -0.231) 2.664 1.339 ( 1.271 -0.898 -0.075) 1.558 1.408 ( -0.388 0.225 -0.076) 0.455 1.476 ( 2.767 2.187 1.289) 3.756 1.534 ( -0.872 0.380 0.117) 0.958 1.578 ( -0.882 1.192 0.582) 1.593 1.671 ( -0.642 0.913 0.484) 1.217 1.742 ( 0.662 -0.555 -2.480) 2.626 1.796 ( -3.872 3.770 2.275) 5.863 1.839 ( -1.875 -0.587 -2.490) 3.172 1.915 ( -2.215 3.175 1.683) 4.221 1.990 ( -4.375 1.112 2.109) 4.983 2.151 ( 3.508 -3.822 -0.450) 5.207 2.360 ( -2.763 -0.538 0.421) 2.846 2.388 ( -1.114 1.730 2.001) 2.870 2.468 ( 1.937 -4.998 -0.599) 5.394 2.498 ( 4.157 1.027 -0.116) 4.284 2.584 ( 1.800 -0.475 -0.939) 2.085 2.690 ( 0.187 0.145 -2.774) 2.784 2.709 ( -1.566 -0.917 -0.324) 1.843 2.740 ( -0.329 -1.893 0.360) 1.955 2.780 ( 0.333 -0.137 0.091) 0.372 2.796 ( 2.233 1.223 0.550) 2.605 2.983 ( -1.875 1.145 0.570) 2.269 2.988 ( 0.561 -2.018 -0.340) 2.122 3.565 ( 2.025 -0.046 -0.325) 2.052 3.627 ( -2.786 -1.686 -2.096) 3.873 3.745 ( 0.379 -2.694 -3.596) 4.509 3.810 ( -1.583 3.501 2.236) 4.446 4.032 ( -2.709 -0.857 -1.343) 3.143 4.313 ( 0.881 -2.280 -0.315) 2.464 5.410 ( 0.727 -0.387 -0.516) 0.972 5.455 ( 1.060 -0.657 0.622) 1.393 5.469 ( 0.366 -1.145 -0.336) 1.248 5.541 ( -1.429 -0.905 0.753) 1.852 5.624 ( 0.884 -0.375 -3.028) 3.176 5.704 ( -1.355 0.413 1.191) 1.850 5.865 ( -3.056 3.621 -1.941) 5.121 6.007 ( 4.251 -1.351 1.101) 4.594 6.082 ( -2.829 2.025 -0.558) 3.523 6.198 ( -1.692 -0.932 0.941) 2.148 6.361 ( -3.122 -7.019 -0.857) 7.730 6.471 ( 1.741 1.304 1.507) 2.646 6.581 ( 4.103 5.359 2.297) 7.129 6.755 ( 3.543 0.288 0.394) 3.576 6.763 ( -2.129 -0.493 0.004) 2.185 6.833 ( -1.013 2.541 -1.078) 2.940 7.287 ( -1.052 1.452 0.300) 1.818 7.418 ( 0.247 -0.812 0.140) 0.860 7.999 ( 0.345 0.005 1.000) 1.058 8.225 ( 0.343 0.368 -0.323) 0.598 8.659 ( 1.095 0.956 -0.264) 1.477 8.759 ( -3.678 2.193 -2.436) 4.926 8.836 ( 0.578 -2.977 0.006) 3.032 8.984 ( 0.965 1.359 3.351) 3.743 9.998 ( -1.596 -1.254 -0.173) 2.037 10.018 ( 0.188 2.535 -0.355) 2.566 10.087 ( 0.326 -2.911 0.240) 2.939 10.174 ( 2.009 -0.382 0.646) 2.145 10.349 ( 0.303 1.637 0.220) 1.680 10.361 ( -0.489 0.541 0.590) 0.938 10.640 ( 0.721 -0.793 1.280) 1.669 10.702 ( 0.569 0.204 -0.578) 0.836 10.755 ( -0.096 0.658 -0.611) 0.903 10.862 ( -2.895 2.179 -0.365) 3.642 10.993 ( 2.427 -2.282 0.850) 3.438 11.147 ( -0.371 0.649 -0.313) 0.810 ======================= Grid point 23 (18/60) ======================= q-point: ( 0.29 -0.57 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.873 ( 3.782 0.312 1.078) 3.945 0.997 ( 2.990 0.386 1.148) 3.226 1.037 ( 2.363 1.555 1.660) 3.280 1.120 ( 2.694 -1.681 6.057) 6.838 1.236 ( 0.652 -2.418 0.460) 2.546 1.306 ( 1.216 4.418 2.147) 5.060 1.353 ( 1.121 1.822 -0.039) 2.140 1.428 ( 1.620 1.343 1.501) 2.585 1.516 ( -0.529 1.761 -0.282) 1.861 1.540 ( 0.347 1.883 0.988) 2.154 1.569 ( -1.147 0.187 -1.343) 1.776 1.641 ( -1.527 -1.270 -2.608) 3.278 1.739 ( 1.768 1.238 0.925) 2.348 1.774 ( -0.547 -0.151 -1.790) 1.878 1.833 ( -2.377 3.898 3.374) 5.677 1.959 ( -2.685 0.412 -0.045) 2.717 1.967 ( -2.612 2.877 2.587) 4.668 2.145 ( 4.741 -3.943 -2.485) 6.648 2.342 ( -0.312 -1.744 0.260) 1.791 2.415 ( 1.203 1.025 0.024) 1.581 2.452 ( 0.136 -5.476 0.919) 5.554 2.541 ( 2.395 0.478 -0.141) 2.447 2.581 ( 0.318 0.076 -2.012) 2.038 2.648 ( 0.112 1.008 -1.784) 2.052 2.677 ( -1.469 -0.364 0.766) 1.696 2.731 ( -0.892 -2.558 0.599) 2.775 2.772 ( -0.736 -0.037 -0.010) 0.737 2.843 ( 3.087 0.207 -0.487) 3.132 2.972 ( 0.065 -1.682 -0.356) 1.720 2.974 ( -2.154 0.887 0.282) 2.346 3.533 ( -2.711 -2.586 -0.787) 3.828 3.624 ( 3.078 -0.101 0.397) 3.105 3.659 ( -0.826 -0.796 -4.172) 4.327 3.844 ( -3.475 3.335 1.866) 5.165 3.973 ( -2.370 -0.867 -0.878) 2.672 4.285 ( 0.194 -2.984 -1.755) 3.467 5.396 ( -0.042 -0.729 -1.012) 1.248 5.470 ( 2.980 -0.574 -0.861) 3.155 5.478 ( 0.497 -1.612 1.805) 2.470 5.543 ( -1.143 -0.875 1.608) 2.158 5.582 ( 0.510 -0.633 -1.958) 2.121 5.703 ( -1.784 1.507 -0.592) 2.410 5.840 ( -2.581 4.501 -0.386) 5.203 6.026 ( -0.073 -1.453 -0.985) 1.757 6.061 ( -0.887 1.515 0.086) 1.758 6.190 ( -1.495 -1.221 -0.277) 1.950 6.311 ( 0.897 -7.517 2.522) 7.979 6.521 ( 1.794 2.491 -0.150) 3.073 6.666 ( -0.177 1.924 -1.038) 2.193 6.729 ( 2.886 3.000 -0.293) 4.173 6.778 ( -1.063 -0.588 1.253) 1.745 6.862 ( 0.003 3.034 1.554) 3.409 7.299 ( -0.705 2.114 0.930) 2.415 7.412 ( 0.301 -1.490 -0.359) 1.562 8.023 ( 0.674 -0.407 1.267) 1.491 8.223 ( 0.148 0.732 -0.656) 0.994 8.680 ( 1.406 1.363 0.188) 1.968 8.699 ( -2.870 1.613 -1.576) 3.650 8.830 ( 1.437 -2.942 -0.389) 3.297 9.042 ( -0.973 1.582 2.729) 3.301 9.969 ( -1.628 -0.880 -0.241) 1.866 10.027 ( -0.025 1.493 -0.561) 1.595 10.095 ( 1.743 -1.829 1.231) 2.811 10.189 ( 0.263 -1.445 0.450) 1.537 10.356 ( -0.580 1.552 0.031) 1.657 10.385 ( 0.916 1.007 0.780) 1.569 10.660 ( 1.456 -1.297 0.359) 1.983 10.692 ( -0.556 -0.049 -0.559) 0.790 10.758 ( 0.237 1.526 -0.147) 1.552 10.861 ( -1.513 2.879 1.625) 3.636 11.008 ( 0.819 -2.516 0.682) 2.732 11.135 ( 0.235 0.386 -1.580) 1.643 ======================= Grid point 24 (19/60) ======================= q-point: ( 0.43 -0.57 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.929 ( -0.015 -0.285 1.539) 1.566 0.967 ( -2.464 0.367 0.248) 2.503 1.151 ( 1.598 3.272 2.433) 4.379 1.199 ( -0.391 -0.958 2.344) 2.562 1.242 ( 2.034 -2.572 1.191) 3.489 1.329 ( -2.109 1.257 0.539) 2.514 1.391 ( 2.269 2.955 0.698) 3.791 1.456 ( 0.471 -0.700 -1.355) 1.596 1.508 ( -1.679 2.427 0.259) 2.963 1.525 ( -1.450 -1.040 -0.648) 1.898 1.568 ( 0.026 1.079 -0.542) 1.207 1.618 ( 0.996 0.572 1.117) 1.602 1.755 ( 1.793 0.774 -1.263) 2.326 1.791 ( 0.832 1.194 1.038) 1.788 1.884 ( -3.938 -0.324 0.066) 3.952 1.903 ( -1.212 2.144 2.804) 3.732 2.016 ( 0.786 1.134 1.063) 1.741 2.111 ( 1.295 -3.167 -3.647) 5.000 2.338 ( 1.678 -2.012 -0.481) 2.664 2.421 ( 0.395 1.138 -0.795) 1.443 2.436 ( -0.382 -3.599 0.728) 3.692 2.516 ( 0.081 -0.668 -2.749) 2.830 2.593 ( 2.293 -0.852 2.084) 3.214 2.625 ( -1.369 2.386 -0.617) 2.819 2.684 ( -4.372 -0.573 1.006) 4.522 2.732 ( 1.840 -0.368 0.246) 1.892 2.767 ( 1.137 0.123 -0.072) 1.146 2.836 ( 1.114 -2.342 -1.889) 3.209 2.957 ( -2.386 0.545 0.581) 2.515 2.971 ( 0.463 0.213 -0.093) 0.517 3.498 ( -1.671 -1.603 1.317) 2.664 3.593 ( 2.112 -0.392 -3.759) 4.330 3.663 ( 3.259 -0.082 -0.758) 3.348 3.837 ( -2.798 2.155 0.577) 3.578 3.969 ( -0.272 0.191 1.810) 1.840 4.235 ( -0.355 -2.325 -1.930) 3.043 5.378 ( -0.062 -0.509 -0.607) 0.794 5.474 ( -0.473 -0.147 -0.351) 0.607 5.509 ( 0.908 -0.833 1.628) 2.042 5.546 ( 0.883 -0.268 0.040) 0.924 5.589 ( 2.458 -1.491 1.329) 3.167 5.660 ( -1.585 1.852 -3.398) 4.182 5.854 ( -1.647 3.666 1.495) 4.288 5.997 ( -0.882 0.004 -0.818) 1.203 6.064 ( 0.326 0.311 -0.367) 0.581 6.149 ( -0.968 -4.189 0.101) 4.301 6.360 ( 3.258 -4.392 4.052) 6.805 6.497 ( -1.089 3.095 -5.139) 6.097 6.636 ( -0.830 0.934 -0.495) 1.344 6.770 ( -3.221 0.125 1.193) 3.437 6.815 ( 1.845 2.412 2.387) 3.862 6.894 ( 1.402 1.262 -0.105) 1.889 7.326 ( -0.316 2.219 1.333) 2.608 7.394 ( 0.184 -1.888 -0.917) 2.107 8.042 ( -0.095 -0.503 0.880) 1.018 8.217 ( -0.036 0.625 -0.565) 0.843 8.669 ( -1.073 0.558 -0.276) 1.241 8.710 ( 1.645 1.810 -0.095) 2.447 8.814 ( 0.627 -2.357 -0.874) 2.591 9.074 ( -0.998 0.990 1.800) 2.284 9.952 ( -0.477 -0.370 0.036) 0.605 10.021 ( 0.171 -0.012 -0.530) 0.557 10.127 ( 1.236 0.109 0.859) 1.509 10.181 ( -0.826 -1.419 0.302) 1.669 10.359 ( -0.652 0.774 0.231) 1.038 10.406 ( 0.491 0.685 0.202) 0.867 10.664 ( 0.219 0.316 -0.704) 0.802 10.679 ( -1.096 -1.484 0.782) 2.004 10.767 ( 1.285 1.675 -0.966) 2.322 10.913 ( 0.367 2.072 3.062) 3.715 11.002 ( -1.394 -1.592 0.685) 2.224 11.106 ( 0.639 -0.290 -2.504) 2.601 ======================= Grid point 26 (20/60) ======================= q-point: (-0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.875 ( -8.524 -1.823 1.257) 8.807 1.005 ( 1.841 0.921 0.732) 2.184 1.138 ( -7.074 -0.336 -1.063) 7.161 1.215 ( -0.152 1.282 0.323) 1.331 1.251 ( 0.645 2.324 -2.969) 3.825 1.329 ( -1.926 0.354 1.967) 2.776 1.395 ( -1.012 -2.471 -0.961) 2.838 1.440 ( -1.003 -1.542 -0.002) 1.840 1.509 ( 1.001 0.694 -0.015) 1.218 1.527 ( -2.032 1.326 2.238) 3.301 1.559 ( 1.093 0.017 -0.727) 1.312 1.654 ( 1.992 -0.679 0.293) 2.125 1.737 ( -1.254 -0.411 -1.603) 2.076 1.775 ( -4.212 0.830 -0.454) 4.317 1.887 ( 2.085 1.047 1.727) 2.903 1.979 ( 0.829 2.079 3.228) 3.929 1.994 ( -4.638 -2.610 -1.670) 5.577 2.037 ( -1.566 -0.821 -1.721) 2.467 2.333 ( 1.119 0.381 -1.190) 1.677 2.396 ( -3.261 -2.842 1.081) 4.459 2.450 ( 2.504 3.468 -1.323) 4.478 2.499 ( 1.781 -1.523 0.635) 2.428 2.606 ( 0.903 -0.116 -1.145) 1.463 2.640 ( -2.446 -2.490 0.442) 3.518 2.674 ( 0.349 3.060 2.685) 4.085 2.741 ( 0.818 1.904 -0.746) 2.203 2.765 ( -0.309 -1.736 -1.569) 2.360 2.821 ( 2.106 -0.882 0.016) 2.283 2.948 ( -1.656 0.464 0.443) 1.776 2.978 ( 0.140 0.116 0.512) 0.543 3.522 ( 1.063 -0.092 1.869) 2.152 3.575 ( 4.727 1.231 -2.535) 5.503 3.666 ( 2.077 -1.776 -1.471) 3.104 3.859 ( 1.910 1.591 1.341) 2.825 3.995 ( 1.068 -0.815 0.226) 1.362 4.206 ( -0.662 -0.087 0.366) 0.762 5.371 ( -0.011 -0.233 0.128) 0.266 5.450 ( -3.306 0.305 -0.013) 3.320 5.521 ( 0.568 0.547 -0.630) 1.009 5.554 ( 0.216 -1.096 -1.205) 1.643 5.602 ( 0.552 1.727 -1.187) 2.167 5.657 ( 4.552 -2.123 1.894) 5.368 5.882 ( 0.071 0.884 0.899) 1.263 5.982 ( -0.882 1.051 -0.458) 1.447 6.064 ( 0.506 0.807 -0.139) 0.963 6.148 ( 1.807 -2.718 1.755) 3.706 6.382 ( -1.332 3.470 -4.646) 5.950 6.464 ( 2.378 -3.548 3.302) 5.398 6.626 ( -2.078 0.028 0.285) 2.098 6.750 ( -4.883 1.971 0.936) 5.349 6.840 ( -1.058 -0.932 -0.569) 1.521 6.916 ( 3.455 -0.129 -0.569) 3.504 7.352 ( -0.442 0.665 0.348) 0.871 7.371 ( 0.137 -0.661 -0.262) 0.724 8.040 ( -1.451 0.018 0.065) 1.453 8.214 ( 0.032 0.008 0.012) 0.035 8.674 ( 1.026 0.407 0.541) 1.229 8.720 ( 0.728 -1.006 -0.821) 1.489 8.798 ( -0.029 0.744 -0.569) 0.937 9.095 ( 0.562 -0.192 0.734) 0.944 9.955 ( 0.723 0.258 0.201) 0.794 10.020 ( 0.740 -0.198 -0.031) 0.767 10.129 ( -1.067 -0.575 -0.557) 1.334 10.180 ( 0.101 0.621 0.272) 0.685 10.359 ( -0.756 -0.005 0.441) 0.875 10.408 ( -0.328 -0.157 -0.272) 0.454 10.648 ( -1.986 1.250 -0.418) 2.383 10.678 ( -0.387 -1.780 1.122) 2.139 10.775 ( 1.969 1.047 -1.099) 2.486 10.945 ( -0.360 -1.422 -0.482) 1.544 11.012 ( -0.086 1.342 2.017) 2.424 11.071 ( -0.590 -0.366 -1.175) 1.365 ======================= Grid point 27 (21/60) ======================= q-point: (-0.29 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.796 ( -9.394 -1.726 2.052) 9.769 0.928 ( -14.756 -2.258 -2.228) 15.093 1.070 ( 0.943 0.239 -1.180) 1.529 1.191 ( -0.120 2.497 -5.523) 6.063 1.215 ( -1.510 3.275 -1.503) 3.907 1.339 ( -0.164 -1.296 0.016) 1.306 1.360 ( -0.638 -4.740 0.186) 4.786 1.419 ( -1.798 0.008 0.662) 1.916 1.520 ( -0.211 -0.955 0.541) 1.118 1.551 ( -1.310 0.798 1.372) 2.058 1.555 ( -1.646 0.266 -0.771) 1.837 1.656 ( 4.066 -1.764 -0.949) 4.533 1.710 ( -2.281 0.682 0.962) 2.568 1.754 ( -1.657 1.567 1.631) 2.804 1.860 ( -12.112 0.894 1.508) 12.239 1.956 ( 1.839 -2.040 -0.764) 2.851 2.006 ( 0.078 -0.004 0.638) 0.643 2.039 ( 0.726 1.573 0.974) 1.988 2.332 ( -0.146 1.585 -0.297) 1.620 2.379 ( -2.676 -0.184 1.777) 3.217 2.467 ( 2.668 4.363 -2.224) 5.577 2.547 ( 2.390 -2.674 1.997) 4.105 2.567 ( -0.441 -2.183 -0.853) 2.385 2.648 ( 1.474 -1.182 0.687) 2.011 2.685 ( -1.747 0.521 -1.640) 2.452 2.735 ( 0.349 1.809 0.686) 1.966 2.776 ( 1.755 1.646 -0.043) 2.406 2.830 ( 0.777 -0.758 -0.547) 1.216 2.945 ( -0.787 0.947 0.465) 1.316 2.988 ( -0.447 -0.501 0.902) 1.125 3.560 ( 3.785 1.628 -0.317) 4.133 3.631 ( 5.419 -0.052 0.215) 5.424 3.646 ( 1.581 -1.630 -0.920) 2.450 3.922 ( 4.608 0.397 0.042) 4.625 3.984 ( 0.870 -1.165 -0.895) 1.708 4.232 ( -0.699 1.526 2.617) 3.109 5.379 ( 0.086 -0.033 0.861) 0.866 5.420 ( -2.953 0.444 0.391) 3.012 5.501 ( 0.306 1.091 -2.248) 2.517 5.549 ( 1.245 0.723 0.376) 1.488 5.602 ( 1.507 0.001 -1.525) 2.144 5.720 ( 3.158 -2.106 1.666) 4.145 5.889 ( 1.944 -3.668 -0.088) 4.153 5.977 ( -2.846 2.845 0.626) 4.073 6.084 ( 1.911 0.884 0.061) 2.106 6.189 ( 1.435 -0.851 1.608) 2.317 6.326 ( 1.257 6.331 -4.153) 7.675 6.506 ( -0.887 -4.082 1.829) 4.560 6.618 ( -2.179 -0.754 2.974) 3.763 6.715 ( -4.678 -0.085 -0.403) 4.696 6.789 ( -2.044 -0.946 -1.901) 2.947 6.931 ( 3.578 -1.434 -1.781) 4.246 7.329 ( -0.326 -1.309 -1.115) 1.750 7.388 ( -0.391 1.319 1.048) 1.729 8.019 ( -2.058 0.502 -0.385) 2.153 8.217 ( 0.001 -0.510 0.399) 0.648 8.694 ( 0.162 -1.902 -1.262) 2.289 8.711 ( 2.752 -0.483 1.520) 3.180 8.800 ( -0.576 2.605 -0.219) 2.677 9.095 ( 0.708 -1.279 -1.584) 2.155 9.974 ( 1.376 1.106 0.257) 1.784 10.033 ( 1.467 -0.839 0.441) 1.747 10.095 ( -1.480 -0.024 -1.427) 2.056 10.183 ( -0.707 1.094 -0.429) 1.372 10.356 ( -1.033 -0.723 0.562) 1.380 10.392 ( -0.720 -0.559 -0.596) 1.089 10.628 ( -2.839 1.355 0.176) 3.150 10.683 ( -0.296 -1.443 1.155) 1.872 10.786 ( 2.397 0.701 -1.190) 2.767 10.911 ( 0.065 -2.280 -1.230) 2.591 11.008 ( -0.834 0.889 -2.043) 2.379 11.091 ( -0.702 0.546 3.181) 3.303 ======================= Grid point 28 (22/60) ======================= q-point: (-0.14 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.692 ( -13.455 0.816 0.915) 13.511 0.792 ( -8.222 -2.405 4.633) 9.739 1.046 ( -1.412 1.084 -2.569) 3.125 1.119 ( 1.346 0.761 -4.677) 4.925 1.183 ( -2.473 3.430 -2.023) 4.687 1.307 ( 0.640 -4.926 -2.091) 5.390 1.330 ( -0.270 -1.245 0.068) 1.276 1.416 ( -0.089 0.767 -0.682) 1.030 1.486 ( -2.032 -2.932 -1.034) 3.714 1.531 ( -1.907 0.552 1.140) 2.289 1.565 ( -1.331 0.672 0.918) 1.751 1.703 ( 1.319 -1.079 -0.882) 1.919 1.704 ( 0.399 1.436 1.641) 2.217 1.781 ( -7.144 2.742 2.249) 7.976 1.824 ( -1.366 2.022 5.393) 5.919 1.919 ( -1.244 -1.486 -1.666) 2.556 2.042 ( -1.175 1.506 -1.252) 2.284 2.052 ( 0.900 0.707 2.977) 3.189 2.338 ( -1.824 2.472 0.912) 3.205 2.386 ( -2.128 0.790 1.736) 2.858 2.493 ( 4.621 2.999 -2.677) 6.125 2.517 ( 0.887 -3.647 -1.336) 3.984 2.583 ( 0.662 -3.234 -1.242) 3.527 2.634 ( -0.954 -1.257 3.185) 3.554 2.711 ( 1.938 2.093 0.534) 2.902 2.744 ( -0.342 -0.061 0.028) 0.349 2.797 ( 0.767 1.427 -0.660) 1.750 2.809 ( 1.147 -0.733 -2.184) 2.574 2.963 ( 0.383 1.429 0.972) 1.771 2.989 ( -1.289 -0.770 0.854) 1.727 3.589 ( 2.330 -1.952 -2.289) 3.806 3.638 ( 4.303 1.470 0.469) 4.571 3.708 ( 3.057 0.778 0.925) 3.287 3.898 ( 1.444 -2.884 -4.040) 5.170 4.025 ( 2.072 1.253 1.913) 3.086 4.276 ( -0.480 0.906 2.379) 2.590 5.395 ( 0.040 -0.163 0.849) 0.865 5.414 ( -1.236 0.264 1.396) 1.883 5.489 ( 1.090 2.383 -1.733) 3.141 5.577 ( 1.327 -0.699 -0.986) 1.795 5.596 ( 1.726 0.519 0.690) 1.930 5.737 ( 0.954 -0.780 -1.020) 1.600 5.895 ( 2.812 -5.235 1.580) 6.149 5.963 ( -3.717 2.447 -0.357) 4.465 6.102 ( 0.476 -0.326 0.133) 0.592 6.205 ( -0.115 2.169 -0.213) 2.183 6.370 ( 5.949 6.032 -0.667) 8.498 6.466 ( -3.507 -2.284 -0.135) 4.187 6.610 ( -3.947 -3.920 -2.571) 6.128 6.673 ( -3.148 -1.748 4.443) 5.719 6.750 ( -1.632 1.202 -0.507) 2.089 6.916 ( 3.205 -1.527 -3.278) 4.833 7.305 ( -0.474 -0.513 -0.660) 0.961 7.405 ( -0.396 0.795 0.750) 1.163 7.997 ( -1.631 0.544 -0.224) 1.734 8.220 ( 0.011 -0.528 0.369) 0.644 8.667 ( 0.290 -1.471 -0.925) 1.762 8.769 ( 2.899 -0.587 1.665) 3.394 8.812 ( 0.130 2.678 0.543) 2.735 9.032 ( -2.380 -1.564 -3.910) 4.837 9.999 ( 0.847 2.009 -0.055) 2.181 10.035 ( 0.173 -2.859 -0.323) 2.882 10.081 ( 1.366 1.505 0.000) 2.033 10.162 ( -1.862 0.475 -0.879) 2.113 10.346 ( -1.347 -1.003 0.410) 1.729 10.374 ( -0.395 -0.057 -0.596) 0.717 10.616 ( -2.442 1.026 0.916) 2.803 10.691 ( 0.021 -1.021 0.928) 1.380 10.787 ( 2.014 0.595 -2.215) 3.053 10.895 ( 1.189 -2.241 0.114) 2.540 10.973 ( -1.660 1.325 -1.176) 2.427 11.129 ( -0.610 0.256 1.977) 2.084 ======================= Grid point 59 (23/60) ======================= q-point: ( 0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.801 ( -0.000 0.000 12.765) 12.765 0.801 ( -0.000 0.000 12.765) 12.765 1.014 ( -0.000 0.000 5.003) 5.003 1.068 ( 0.000 -0.000 -1.734) 1.734 1.068 ( 0.000 -0.000 -1.734) 1.734 1.097 ( -0.000 0.000 8.583) 8.583 1.410 ( -0.000 0.000 6.021) 6.021 1.435 ( 0.000 -0.000 -1.449) 1.449 1.435 ( 0.000 -0.000 -1.449) 1.449 1.477 ( -0.000 0.000 2.465) 2.465 1.477 ( -0.000 0.000 2.465) 2.465 1.556 ( 0.000 -0.000 -0.057) 0.057 1.619 ( 0.000 -0.000 -0.239) 0.239 1.839 ( 0.000 -0.000 -2.706) 2.706 1.839 ( 0.000 -0.000 -2.706) 2.706 1.875 ( 0.000 -0.000 -1.219) 1.219 1.875 ( 0.000 -0.000 -1.219) 1.219 2.203 ( -0.000 0.000 3.069) 3.069 2.310 ( -0.000 0.000 2.405) 2.405 2.310 ( -0.000 0.000 2.405) 2.405 2.559 ( 0.000 0.000 0.395) 0.395 2.559 ( 0.000 0.000 0.395) 0.395 2.592 ( -0.000 0.000 0.425) 0.425 2.744 ( 0.000 -0.000 -0.334) 0.334 2.744 ( -0.000 -0.000 -0.334) 0.334 2.744 ( -0.000 0.000 1.100) 1.100 2.805 ( 0.000 -0.000 -4.944) 4.944 2.876 ( 0.000 -0.000 -0.367) 0.367 2.876 ( 0.000 0.000 -0.367) 0.367 3.027 ( -0.000 0.000 1.245) 1.245 3.680 ( 0.000 -0.000 -2.200) 2.200 3.680 ( 0.000 -0.000 -2.200) 2.200 3.709 ( 0.000 -0.000 -5.106) 5.106 3.952 ( 0.000 -0.000 -2.561) 2.561 3.952 ( 0.000 -0.000 -2.561) 2.561 4.367 ( -0.000 0.000 1.834) 1.834 5.450 ( -0.000 0.000 0.649) 0.649 5.450 ( -0.000 0.000 0.649) 0.649 5.515 ( 0.000 0.000 0.241) 0.241 5.515 ( 0.000 0.000 0.241) 0.241 5.726 ( 0.000 -0.000 -1.575) 1.575 5.757 ( 0.000 -0.000 -3.723) 3.723 5.757 ( 0.000 -0.000 -3.723) 3.723 5.954 ( -0.000 0.000 0.979) 0.979 6.116 ( 0.000 0.000 0.575) 0.575 6.116 ( 0.000 0.000 0.575) 0.575 6.390 ( -0.000 0.000 4.056) 4.056 6.495 ( -0.000 0.000 0.624) 0.624 6.495 ( -0.000 0.000 0.624) 0.624 6.712 ( -0.000 0.000 3.147) 3.147 6.712 ( -0.000 0.000 3.147) 3.147 6.900 ( 0.000 -0.000 -5.709) 5.709 7.234 ( 0.000 -0.000 -0.431) 0.431 7.421 ( -0.000 0.000 1.130) 1.130 7.971 ( -0.000 0.000 1.568) 1.568 8.235 ( 0.000 -0.000 -0.242) 0.242 8.685 ( 0.000 -0.000 -1.383) 1.383 8.685 ( 0.000 -0.000 -1.383) 1.383 8.895 ( -0.000 0.000 2.256) 2.256 8.895 ( -0.000 0.000 2.256) 2.256 9.998 ( 0.000 -0.000 -0.855) 0.855 9.998 ( -0.000 -0.000 -0.855) 0.855 10.175 ( 0.000 0.000 0.807) 0.807 10.175 ( 0.000 0.000 0.807) 0.807 10.304 ( 0.000 -0.000 -0.052) 0.052 10.324 ( -0.000 0.000 0.837) 0.837 10.605 ( -0.000 0.000 3.155) 3.155 10.743 ( -0.000 0.000 0.173) 0.173 10.791 ( 0.000 -0.000 -2.631) 2.631 10.791 ( 0.000 -0.000 -2.631) 2.631 11.074 ( 0.000 0.000 1.486) 1.486 11.074 ( 0.000 0.000 1.486) 1.486 ======================= Grid point 60 (24/60) ======================= q-point: ( 0.29 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.905 ( -2.842 -2.347 5.359) 6.504 0.944 ( -4.540 -4.707 4.240) 7.793 1.018 ( -0.384 -0.885 2.283) 2.479 1.083 ( -3.413 3.725 4.666) 6.877 1.100 ( 3.507 -0.165 4.139) 5.427 1.259 ( 3.424 2.147 1.863) 4.450 1.382 ( -2.146 -1.998 -1.096) 3.130 1.409 ( -1.559 0.669 -0.244) 1.714 1.490 ( -1.249 -1.893 1.159) 2.547 1.515 ( 0.360 1.830 1.798) 2.590 1.539 ( 2.329 -0.068 0.927) 2.508 1.626 ( 2.854 1.059 5.273) 6.088 1.652 ( 5.027 2.993 3.486) 6.810 1.759 ( -0.909 -0.799 -4.013) 4.192 1.806 ( 2.523 1.937 -3.731) 4.903 1.856 ( -0.003 -1.138 1.318) 1.741 1.916 ( 3.112 2.602 0.775) 4.130 2.230 ( -2.084 -1.275 1.925) 3.110 2.346 ( 0.232 1.482 1.246) 1.950 2.352 ( 1.164 -0.445 2.248) 2.570 2.543 ( -2.187 -1.646 -0.355) 2.760 2.565 ( -2.012 0.866 0.263) 2.206 2.596 ( -0.115 -1.061 0.363) 1.127 2.706 ( -0.401 -0.359 -4.997) 5.026 2.719 ( -1.713 0.285 -0.024) 1.737 2.750 ( 1.316 -2.175 0.566) 2.605 2.774 ( 0.819 0.449 -0.316) 0.986 2.826 ( -3.948 -0.473 -0.655) 4.030 2.917 ( 3.975 1.581 -0.007) 4.277 3.030 ( -1.392 -0.770 0.144) 1.597 3.604 ( -2.288 -3.749 -1.813) 4.752 3.652 ( -2.153 3.672 -1.573) 4.538 3.709 ( 5.011 0.632 -0.811) 5.115 3.832 ( -4.652 -1.856 -3.524) 6.124 3.962 ( 4.829 1.746 -3.553) 6.245 4.363 ( -1.623 -0.892 -0.677) 1.972 5.437 ( -1.501 -1.057 -0.425) 1.885 5.469 ( 0.566 0.321 0.702) 0.957 5.492 ( -2.143 -1.611 0.846) 2.811 5.551 ( 0.817 1.827 0.765) 2.142 5.653 ( -2.266 -1.974 -3.282) 4.450 5.702 ( -1.075 1.836 -0.223) 2.139 5.756 ( 5.168 0.734 -3.686) 6.390 5.979 ( 3.105 0.460 -0.229) 3.148 6.093 ( -2.850 -0.770 0.137) 2.955 6.162 ( 2.680 1.436 1.123) 3.241 6.445 ( -3.239 0.434 2.903) 4.372 6.496 ( 0.680 -1.295 2.489) 2.887 6.534 ( 0.164 0.023 1.497) 1.506 6.744 ( 0.449 -2.089 2.810) 3.530 6.777 ( -0.375 1.924 2.493) 3.171 6.799 ( 0.726 0.431 -6.544) 6.599 7.244 ( 1.588 0.843 0.326) 1.827 7.433 ( -0.425 -0.212 0.564) 0.737 8.001 ( -0.007 -0.013 1.974) 1.974 8.226 ( -0.162 -0.119 -0.595) 0.628 8.656 ( -0.329 -0.897 -0.946) 1.345 8.692 ( 2.460 2.082 -1.115) 3.411 8.899 ( -2.619 -0.085 0.864) 2.759 8.951 ( 1.947 -0.187 2.370) 3.073 9.979 ( 0.380 -0.888 -0.399) 1.045 10.002 ( 0.652 1.436 -0.492) 1.653 10.158 ( -2.953 -0.600 0.513) 3.057 10.191 ( -0.269 -1.252 0.773) 1.496 10.314 ( 1.345 0.424 0.202) 1.425 10.350 ( 0.536 0.665 1.323) 1.575 10.655 ( -0.254 -0.065 2.744) 2.756 10.722 ( -1.420 -1.792 -0.876) 2.449 10.749 ( -0.575 1.117 -1.283) 1.795 10.791 ( 3.312 1.409 -0.978) 3.729 11.056 ( -2.661 -1.713 0.725) 3.247 11.120 ( 1.735 1.141 0.361) 2.108 ======================= Grid point 61 (25/60) ======================= q-point: (-0.57 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.858 ( -8.496 -5.283 1.077) 10.062 0.900 ( -6.202 -5.444 1.622) 8.410 1.054 ( 1.272 -0.350 1.894) 2.308 1.155 ( -2.205 -0.333 5.545) 5.977 1.236 ( 1.091 2.615 5.686) 6.353 1.265 ( -2.877 -0.212 1.074) 3.078 1.339 ( -1.374 -0.968 -0.991) 1.952 1.409 ( 0.578 0.777 0.404) 1.049 1.476 ( -0.631 -2.266 0.675) 2.447 1.531 ( 0.203 0.024 -0.243) 0.318 1.569 ( 1.070 0.501 -0.112) 1.187 1.675 ( 0.287 0.520 1.019) 1.179 1.707 ( 0.856 0.455 -2.036) 2.255 1.783 ( 2.274 1.527 -1.609) 3.177 1.813 ( 3.205 2.589 2.671) 4.910 1.896 ( 2.964 -1.996 1.114) 3.743 2.000 ( 4.200 3.703 1.458) 5.786 2.169 ( -6.762 -3.026 -3.317) 8.117 2.369 ( 0.416 1.422 -0.200) 1.495 2.407 ( 1.495 0.937 1.645) 2.412 2.488 ( -2.425 -4.205 0.305) 4.863 2.537 ( -4.837 0.669 1.428) 5.088 2.570 ( -0.746 0.100 -2.587) 2.694 2.646 ( -0.703 -0.895 -1.201) 1.654 2.702 ( 0.082 0.631 -0.905) 1.106 2.745 ( -0.188 -2.621 -1.225) 2.900 2.782 ( 2.028 -0.718 1.787) 2.797 2.819 ( -1.341 2.983 1.103) 3.452 2.955 ( 3.077 -0.315 -0.850) 3.208 2.997 ( -1.777 -0.617 -1.374) 2.329 3.550 ( 0.326 -2.476 -0.446) 2.536 3.650 ( -1.941 4.482 0.449) 4.905 3.696 ( 1.068 1.744 -4.520) 4.961 3.822 ( 3.101 0.099 3.580) 4.737 3.965 ( 5.039 0.838 -3.428) 6.151 4.311 ( -1.917 -1.209 -2.439) 3.329 5.406 ( -1.098 -0.837 -0.864) 1.629 5.446 ( -1.885 -1.327 -1.111) 2.559 5.512 ( -0.223 0.862 2.157) 2.333 5.569 ( -1.120 1.056 0.181) 1.550 5.598 ( -0.432 0.648 -0.598) 0.982 5.710 ( 1.751 2.217 -1.820) 3.361 5.772 ( 5.094 -0.321 -0.276) 5.111 6.011 ( 3.764 -1.325 -0.441) 4.015 6.058 ( -2.460 0.165 -0.477) 2.512 6.212 ( 1.631 1.091 1.068) 2.234 6.446 ( -3.695 2.092 1.855) 4.634 6.508 ( -4.144 1.886 -1.363) 4.753 6.557 ( 2.802 -6.743 3.607) 8.145 6.689 ( -1.167 -0.848 -4.624) 4.844 6.787 ( -0.495 -1.599 2.035) 2.635 6.850 ( 2.432 3.779 2.861) 5.327 7.279 ( 1.845 0.828 0.826) 2.185 7.426 ( -0.933 -0.425 -0.237) 1.052 8.023 ( -1.022 -0.654 1.384) 1.841 8.214 ( 0.029 -0.059 -0.575) 0.579 8.644 ( 0.541 -0.320 -0.016) 0.629 8.717 ( 2.690 2.580 -1.017) 3.864 8.873 ( -3.008 -0.022 -0.162) 3.012 9.007 ( 1.852 -0.822 2.529) 3.241 9.983 ( 1.810 -1.195 0.069) 2.171 10.010 ( 0.224 2.125 -0.382) 2.171 10.129 ( -3.210 -0.127 0.408) 3.238 10.187 ( -0.859 -1.909 0.809) 2.245 10.332 ( 0.968 -0.290 0.210) 1.032 10.375 ( 0.016 0.712 0.883) 1.135 10.663 ( -2.305 -1.491 0.226) 2.754 10.683 ( 0.006 -0.707 -1.219) 1.409 10.770 ( 1.046 2.595 1.317) 3.092 10.833 ( 2.931 0.827 1.214) 3.279 11.024 ( -2.535 -2.040 0.242) 3.263 11.130 ( 0.424 0.605 -1.218) 1.425 ======================= Grid point 62 (26/60) ======================= q-point: (-0.43 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.745 ( -11.593 -7.889 2.907) 14.321 0.792 ( -10.853 -5.623 0.789) 12.249 1.088 ( -0.995 -1.038 1.879) 2.366 1.197 ( -1.327 -0.726 2.693) 3.088 1.249 ( 0.270 -1.062 0.970) 1.464 1.309 ( 0.645 -1.030 -1.080) 1.626 1.333 ( -2.798 2.858 3.945) 5.618 1.423 ( 0.035 0.833 -0.645) 1.055 1.476 ( 0.142 -2.988 1.456) 3.327 1.532 ( -0.557 -1.534 0.691) 1.772 1.560 ( -1.184 -0.271 -0.581) 1.346 1.685 ( -1.215 0.085 -2.679) 2.943 1.697 ( 1.227 0.801 0.066) 1.467 1.772 ( -2.535 0.084 -3.658) 4.452 1.802 ( -8.119 -4.705 -0.891) 9.426 1.917 ( 2.366 -0.880 1.362) 2.868 2.020 ( -1.420 0.515 -2.215) 2.681 2.060 ( 0.871 0.245 0.313) 0.957 2.353 ( -1.743 0.025 -0.752) 1.899 2.370 ( -3.274 -1.992 -1.787) 4.228 2.517 ( 1.155 -0.944 -2.057) 2.541 2.526 ( 2.822 0.858 2.252) 3.710 2.574 ( -0.785 3.393 2.381) 4.219 2.625 ( -1.318 -0.435 0.822) 1.613 2.704 ( 1.821 0.580 -1.268) 2.294 2.719 ( 1.516 -1.887 -0.972) 2.608 2.822 ( 0.352 0.116 1.488) 1.533 2.841 ( -0.910 2.710 1.023) 3.037 2.948 ( 1.545 -2.007 -1.718) 3.061 2.957 ( -0.578 0.376 -1.458) 1.613 3.583 ( 4.845 0.011 1.588) 5.099 3.641 ( 1.114 3.745 -2.216) 4.492 3.713 ( 1.932 4.822 0.664) 5.237 3.924 ( 4.518 -1.810 2.793) 5.612 3.971 ( 3.266 2.690 -1.418) 4.462 4.237 ( -1.713 -1.265 -3.425) 4.033 5.382 ( -0.186 0.202 -0.860) 0.902 5.403 ( -1.604 -1.154 -0.576) 2.058 5.543 ( -1.115 2.678 1.141) 3.117 5.567 ( 1.518 -0.259 -0.405) 1.593 5.606 ( -0.407 0.264 0.388) 0.621 5.716 ( 3.708 2.145 -1.616) 4.578 5.841 ( 3.894 0.573 2.539) 4.684 5.991 ( -3.388 -2.930 -0.007) 4.480 6.060 ( 3.976 1.088 -1.566) 4.410 6.232 ( -1.400 0.442 0.255) 1.490 6.428 ( 1.109 -1.873 -3.792) 4.373 6.471 ( -3.815 5.694 1.959) 7.128 6.598 ( -3.620 -1.967 -2.558) 4.850 6.609 ( 1.954 -6.547 4.322) 8.085 6.796 ( -2.268 0.455 1.406) 2.707 6.943 ( 3.128 2.361 2.114) 4.453 7.311 ( 0.653 0.070 1.010) 1.205 7.401 ( -1.346 -0.568 -1.023) 1.784 8.012 ( -2.151 -1.336 0.259) 2.545 8.211 ( 0.296 0.123 -0.041) 0.323 8.665 ( 1.727 0.419 1.073) 2.076 8.740 ( 2.028 2.612 -1.301) 3.554 8.838 ( -2.256 -0.478 -0.403) 2.341 9.063 ( 1.737 -0.490 2.670) 3.223 9.997 ( 1.766 -0.894 -0.131) 1.983 10.024 ( 0.901 2.068 0.020) 2.256 10.108 ( -2.139 0.208 0.414) 2.189 10.179 ( -0.911 -1.545 0.672) 1.915 10.334 ( -0.273 -0.797 0.096) 0.848 10.387 ( -0.539 0.263 0.493) 0.777 10.618 ( -2.658 -2.067 -0.644) 3.428 10.672 ( -0.160 0.062 -0.321) 0.364 10.813 ( 2.558 1.987 -0.253) 3.249 10.895 ( 0.137 0.974 3.241) 3.387 10.997 ( -0.917 -2.267 0.779) 2.566 11.097 ( -0.978 0.126 -2.735) 2.907 ======================= Grid point 63 (27/60) ======================= q-point: (-0.29 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.606 ( -15.012 -6.427 1.947) 16.445 0.660 ( -13.456 -9.037 5.068) 16.982 1.072 ( -3.361 -2.558 0.625) 4.270 1.198 ( -0.775 -1.302 -2.551) 2.967 1.250 ( -7.358 -7.068 -2.143) 10.425 1.282 ( -0.860 -0.247 1.714) 1.934 1.365 ( -2.538 1.503 1.609) 3.360 1.381 ( -11.269 -5.198 -2.020) 12.573 1.402 ( -0.809 0.219 -1.367) 1.603 1.487 ( 0.330 -3.656 1.233) 3.872 1.538 ( -3.364 0.226 1.453) 3.671 1.582 ( -0.525 -1.875 -0.184) 1.956 1.673 ( -2.466 -0.368 -0.820) 2.625 1.742 ( 2.508 2.683 0.505) 3.707 1.788 ( 1.408 -0.196 -0.242) 1.442 1.969 ( 2.015 0.223 0.944) 2.237 1.997 ( -0.204 0.678 -0.475) 0.853 2.067 ( -0.297 -0.057 -0.531) 0.611 2.296 ( -2.646 -1.362 -1.878) 3.519 2.335 ( -2.352 -1.344 1.129) 2.934 2.504 ( 2.870 0.248 -1.792) 3.392 2.572 ( -0.172 0.818 1.133) 1.408 2.593 ( -2.365 1.833 0.260) 3.003 2.657 ( 2.482 -0.902 1.989) 3.306 2.691 ( 1.926 1.018 -2.256) 3.136 2.735 ( 1.590 0.094 0.510) 1.672 2.831 ( -0.531 -0.754 0.441) 1.022 2.870 ( 1.616 1.923 0.185) 2.518 2.923 ( -0.499 1.035 -1.033) 1.545 2.954 ( 1.620 -0.373 -0.185) 1.673 3.642 ( 4.960 3.622 -1.665) 6.364 3.702 ( 5.161 1.116 1.981) 5.639 3.784 ( 4.301 4.427 0.505) 6.193 3.932 ( 2.194 -0.640 -2.546) 3.422 4.050 ( 2.353 2.285 1.940) 3.811 4.160 ( -2.209 -1.149 -1.626) 2.973 5.381 ( 0.917 1.249 -0.322) 1.583 5.389 ( 0.115 -0.373 0.418) 0.572 5.549 ( 0.817 0.150 -1.599) 1.802 5.580 ( -0.734 1.217 0.561) 1.528 5.598 ( 0.784 -1.373 -0.223) 1.597 5.764 ( 3.663 2.299 0.664) 4.375 5.924 ( 1.634 0.640 0.177) 1.764 5.936 ( -2.736 -1.202 1.889) 3.536 6.080 ( 3.774 0.396 -1.444) 4.061 6.191 ( -3.933 0.822 -1.746) 4.381 6.397 ( 3.425 -2.697 -1.409) 4.581 6.485 ( -5.723 2.234 -0.168) 6.146 6.533 ( 0.175 0.267 0.616) 0.694 6.652 ( -0.227 -3.816 3.469) 5.162 6.789 ( -1.533 0.373 -0.377) 1.622 7.000 ( 1.863 1.084 0.385) 2.190 7.322 ( -1.055 -0.784 0.524) 1.415 7.366 ( -1.139 -0.469 -0.654) 1.395 7.982 ( -1.980 -1.156 -0.080) 2.294 8.217 ( 0.145 0.076 0.279) 0.323 8.715 ( 2.432 0.579 1.853) 3.112 8.747 ( 0.941 2.286 -1.579) 2.934 8.811 ( -0.846 -1.596 -0.159) 1.813 9.112 ( 1.414 1.053 0.112) 1.767 10.003 ( 0.946 0.330 -0.472) 1.107 10.055 ( 2.426 1.383 0.177) 2.798 10.097 ( -0.898 0.133 -0.311) 0.960 10.171 ( -0.738 -0.994 0.379) 1.295 10.325 ( -1.198 -0.612 0.322) 1.383 10.381 ( -1.202 -0.583 0.126) 1.342 10.570 ( -2.560 -1.627 -0.456) 3.067 10.668 ( -0.932 -0.287 0.778) 1.247 10.839 ( 2.880 0.839 -1.089) 3.192 10.927 ( -1.802 0.305 1.652) 2.464 11.016 ( 0.664 -1.242 0.636) 1.545 11.035 ( -1.632 0.007 -1.227) 2.042 ======================= Grid point 64 (28/60) ======================= q-point: (-0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.416 ( -14.607 -7.550 1.122) 16.481 0.595 ( -13.593 -7.419 11.315) 19.179 0.955 ( -19.667 -12.718 7.515) 24.598 1.056 ( -5.605 -3.057 2.134) 6.732 1.178 ( 0.566 -1.334 -2.995) 3.327 1.222 ( -1.302 -1.389 -4.458) 4.847 1.353 ( -0.244 2.429 -0.646) 2.525 1.383 ( -0.726 0.987 1.254) 1.753 1.387 ( -0.388 -0.392 1.528) 1.624 1.485 ( -0.568 -2.412 0.768) 2.595 1.536 ( -3.361 -1.150 1.995) 4.074 1.571 ( -0.073 0.015 -0.544) 0.549 1.645 ( -0.786 -1.526 -0.012) 1.716 1.787 ( 2.450 1.514 -0.476) 2.919 1.826 ( 3.187 1.037 1.785) 3.797 1.977 ( -0.676 0.874 -1.347) 1.743 1.989 ( -0.967 0.131 -1.465) 1.760 2.055 ( 0.858 -0.113 0.794) 1.175 2.249 ( -1.302 -1.062 0.186) 1.691 2.316 ( -3.252 -1.468 1.157) 3.751 2.520 ( 1.972 1.234 -0.244) 2.339 2.575 ( -1.011 0.034 0.189) 1.029 2.592 ( -0.083 -1.228 0.788) 1.461 2.686 ( 0.614 -0.514 0.773) 1.113 2.700 ( 2.097 2.923 -1.376) 3.851 2.761 ( 1.348 -0.421 0.829) 1.637 2.838 ( 2.281 -0.779 0.197) 2.418 2.891 ( 0.842 1.680 -0.863) 2.068 2.912 ( -1.168 1.012 -0.547) 1.640 2.972 ( 1.705 0.275 0.333) 1.758 3.693 ( 5.545 3.079 -2.004) 6.652 3.756 ( 2.102 0.787 -1.287) 2.587 3.841 ( 6.263 -0.380 -2.666) 6.818 3.926 ( -0.566 4.501 -0.979) 4.641 4.026 ( -0.531 -1.408 -2.739) 3.126 4.199 ( 0.513 1.239 5.409) 5.573 5.400 ( 1.326 1.056 0.228) 1.710 5.411 ( 1.676 0.994 0.587) 2.035 5.519 ( 0.232 -1.763 -1.755) 2.498 5.566 ( -1.506 0.301 -0.376) 1.581 5.629 ( 2.441 0.560 1.620) 2.982 5.827 ( 4.207 -0.657 0.853) 4.342 5.870 ( -3.076 -1.032 -1.197) 3.458 5.972 ( -0.497 2.567 -0.960) 2.785 6.102 ( 2.689 0.564 -0.332) 2.768 6.134 ( -2.894 -0.069 -0.685) 2.975 6.391 ( -3.640 -2.582 1.781) 4.805 6.439 ( 2.082 0.414 -2.123) 3.002 6.573 ( 1.009 2.291 1.166) 2.761 6.666 ( -4.036 0.927 1.423) 4.379 6.727 ( -2.085 -4.939 -3.648) 6.485 7.008 ( 0.750 0.299 -1.546) 1.745 7.291 ( -1.819 -1.003 -0.966) 2.291 7.370 ( -0.140 -0.042 1.680) 1.686 7.960 ( -1.211 -0.675 0.164) 1.396 8.224 ( 0.089 0.055 0.413) 0.426 8.734 ( 0.269 1.247 -1.585) 2.035 8.778 ( 2.162 -0.203 1.104) 2.436 8.799 ( 0.492 -1.982 1.098) 2.319 9.043 ( -5.361 -0.298 -7.962) 9.603 10.006 ( 1.313 0.018 -0.855) 1.567 10.066 ( -1.390 -0.411 -1.499) 2.085 10.093 ( 2.394 2.189 -0.195) 3.250 10.166 ( -0.135 -0.906 0.396) 0.998 10.314 ( -1.636 -0.469 0.601) 1.805 10.363 ( -1.290 -0.944 -0.226) 1.614 10.542 ( -1.642 -0.820 1.054) 2.116 10.687 ( -0.048 0.383 2.424) 2.455 10.848 ( 2.326 -0.103 -1.643) 2.850 10.916 ( -1.997 -0.660 -1.725) 2.720 10.976 ( 0.509 0.775 -0.348) 0.991 11.065 ( -1.121 -0.729 2.631) 2.951 ======================= Grid point 67 (29/60) ======================= q-point: ( 0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.958 ( 2.235 -4.693 3.172) 6.090 1.003 ( -4.040 -2.455 1.707) 5.027 1.039 ( 0.157 1.110 1.362) 1.764 1.170 ( -0.186 -2.165 7.304) 7.620 1.222 ( 2.015 3.250 5.214) 6.466 1.283 ( -0.060 1.559 1.305) 2.034 1.358 ( 0.034 -2.320 -1.246) 2.634 1.414 ( 0.614 2.049 -0.423) 2.181 1.496 ( -1.079 -0.642 -0.606) 1.394 1.535 ( 1.204 -0.237 0.922) 1.535 1.546 ( -1.040 0.698 0.363) 1.304 1.661 ( 0.206 -0.978 0.453) 1.097 1.705 ( 0.166 1.530 0.138) 1.545 1.742 ( -1.319 2.306 -1.442) 3.023 1.765 ( 1.432 2.816 4.713) 5.674 1.880 ( -2.877 -0.078 1.876) 3.435 1.927 ( 2.006 3.556 0.911) 4.183 2.240 ( 0.269 -3.247 -0.744) 3.343 2.359 ( 0.648 0.041 1.062) 1.245 2.380 ( -0.649 1.917 0.209) 2.034 2.546 ( -1.260 -3.317 0.249) 3.556 2.571 ( 1.907 -0.955 0.365) 2.163 2.588 ( 0.794 0.229 -3.117) 3.225 2.645 ( -1.015 -0.194 -0.541) 1.167 2.716 ( 1.514 -3.831 -0.130) 4.121 2.746 ( -2.259 0.342 0.213) 2.295 2.760 ( -0.332 -0.885 -0.608) 1.124 2.855 ( 3.015 2.336 -0.492) 3.846 2.897 ( -2.440 2.284 0.110) 3.344 3.018 ( 0.074 -1.571 -1.631) 2.266 3.573 ( -1.563 -3.998 -1.552) 4.565 3.644 ( 2.344 1.311 -2.245) 3.500 3.690 ( 0.760 1.225 0.370) 1.489 3.784 ( -0.527 -2.799 -1.563) 3.248 3.906 ( -0.944 5.448 -2.608) 6.113 4.334 ( -0.013 -1.761 -2.725) 3.244 5.423 ( -0.113 -2.266 -0.952) 2.461 5.469 ( -0.248 1.279 -0.600) 1.434 5.519 ( -0.031 -2.249 1.620) 2.772 5.568 ( 1.469 0.500 1.298) 2.024 5.608 ( 0.315 -1.735 -1.975) 2.648 5.670 ( 0.291 2.106 -3.492) 4.088 5.731 ( -1.314 3.029 0.765) 3.389 5.965 ( -0.866 2.201 -0.943) 2.547 6.103 ( 0.265 -2.852 0.516) 2.911 6.175 ( 0.084 2.158 1.168) 2.455 6.473 ( 1.640 -7.435 2.154) 7.912 6.514 ( 0.133 -0.510 0.322) 0.618 6.596 ( -2.063 4.196 0.765) 4.738 6.704 ( 0.691 2.450 -2.580) 3.625 6.774 ( -1.520 -2.426 2.407) 3.740 6.829 ( 1.384 2.598 1.839) 3.470 7.255 ( -0.081 1.579 1.065) 1.906 7.436 ( 0.033 -0.732 -0.082) 0.737 8.034 ( -0.018 -0.372 2.051) 2.084 8.215 ( -0.026 0.138 -0.752) 0.765 8.653 ( -0.856 0.619 -0.622) 1.226 8.670 ( 0.958 1.394 -0.372) 1.732 8.905 ( 0.700 -3.593 0.184) 3.665 8.987 ( -0.729 3.040 1.692) 3.555 9.971 ( -0.634 -0.985 -0.042) 1.172 10.000 ( 0.578 1.752 -0.261) 1.863 10.162 ( 0.681 -3.211 0.445) 3.312 10.205 ( -0.608 -0.085 0.339) 0.701 10.321 ( -0.273 1.176 0.718) 1.405 10.372 ( 0.228 0.901 1.082) 1.426 10.679 ( 0.238 -0.623 -0.152) 0.684 10.713 ( -2.059 -1.747 0.342) 2.722 10.736 ( 2.303 1.454 -1.441) 3.082 10.801 ( -0.417 2.266 3.098) 3.861 11.061 ( -0.255 -2.829 -0.102) 2.842 11.117 ( 0.203 1.711 -0.791) 1.896 ======================= Grid point 68 (30/60) ======================= q-point: (-0.57 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.952 ( -7.310 -6.697 3.263) 10.437 0.990 ( -4.136 -1.777 3.444) 5.668 1.069 ( -0.578 1.181 2.318) 2.665 1.218 ( -1.107 -1.994 1.694) 2.841 1.289 ( -2.377 0.328 0.820) 2.535 1.303 ( 0.091 -2.784 -0.800) 2.898 1.373 ( 1.832 2.848 4.385) 5.540 1.423 ( -1.299 3.667 -0.515) 3.925 1.472 ( 0.229 -0.652 -0.410) 0.803 1.535 ( -1.023 -1.399 0.831) 1.922 1.562 ( 0.780 0.296 0.185) 0.855 1.657 ( 2.256 -1.980 0.052) 3.002 1.720 ( -2.343 3.948 0.014) 4.591 1.752 ( 1.353 0.855 -0.151) 1.607 1.866 ( 0.955 1.276 4.153) 4.449 1.878 ( 0.420 -0.693 0.504) 0.955 1.998 ( 3.006 3.077 0.608) 4.345 2.156 ( -5.556 -3.875 -3.810) 7.772 2.353 ( 0.627 0.894 -1.960) 2.244 2.408 ( 2.011 1.171 -0.421) 2.365 2.507 ( -2.616 -4.262 0.435) 5.020 2.525 ( -0.887 0.900 -2.027) 2.389 2.608 ( 2.330 -0.552 0.922) 2.566 2.632 ( -2.700 -0.880 1.280) 3.115 2.683 ( -0.254 -3.467 -0.870) 3.584 2.721 ( -2.199 -0.208 -1.242) 2.534 2.781 ( 3.173 0.796 1.171) 3.474 2.882 ( -1.757 3.967 1.264) 4.519 2.896 ( 2.264 -1.149 -1.655) 3.031 2.973 ( -0.525 -0.380 -2.360) 2.448 3.526 ( 0.108 -2.226 0.064) 2.229 3.610 ( 2.099 0.748 -4.376) 4.910 3.709 ( -1.460 2.312 0.447) 2.771 3.797 ( 6.101 -2.019 0.475) 6.444 3.925 ( 0.740 5.297 0.946) 5.432 4.266 ( -0.797 -1.564 -3.641) 4.042 5.391 ( -0.455 -1.349 -1.015) 1.749 5.450 ( -2.119 0.288 -0.816) 2.289 5.538 ( 0.825 -0.719 1.518) 1.872 5.561 ( -0.035 0.170 -1.592) 1.602 5.616 ( -0.372 -0.125 -1.075) 1.144 5.649 ( 2.931 1.937 -0.066) 3.514 5.776 ( 1.389 2.340 2.504) 3.698 5.965 ( 1.723 1.649 -1.093) 2.623 6.079 ( -2.556 -2.344 0.221) 3.475 6.214 ( 2.104 -0.469 1.199) 2.466 6.418 ( -0.116 0.245 -7.417) 7.422 6.519 ( 1.430 -3.732 1.978) 4.459 6.592 ( -2.441 0.338 2.754) 3.695 6.710 ( -5.717 0.087 1.952) 6.042 6.811 ( 1.754 -0.039 2.330) 2.917 6.882 ( 1.972 2.642 1.131) 3.486 7.290 ( 0.793 1.549 1.417) 2.244 7.421 ( -0.465 -1.051 -0.801) 1.401 8.050 ( -1.171 -1.019 0.962) 1.826 8.208 ( 0.012 0.251 -0.115) 0.277 8.646 ( -0.063 0.658 0.289) 0.721 8.694 ( 2.103 2.134 -0.449) 3.030 8.875 ( -0.992 -3.447 -0.736) 3.662 9.031 ( 0.847 2.690 1.550) 3.218 9.966 ( 0.580 -1.101 0.250) 1.269 10.011 ( 0.560 1.590 -0.396) 1.732 10.151 ( -0.906 -1.650 0.108) 1.886 10.195 ( -0.887 -1.154 0.159) 1.464 10.338 ( -0.230 0.524 0.836) 1.013 10.392 ( 0.064 0.970 0.532) 1.108 10.656 ( -0.829 -0.936 -1.207) 1.737 10.695 ( -2.100 -0.640 1.136) 2.472 10.753 ( 2.906 1.580 -1.158) 3.504 10.886 ( 0.658 1.620 5.099) 5.391 11.027 ( -1.574 -2.577 -0.686) 3.096 11.106 ( 0.215 0.759 -2.110) 2.253 ======================= Grid point 69 (31/60) ======================= q-point: (-0.43 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.877 ( -10.012 -8.460 4.263) 13.783 0.951 ( -12.927 0.171 3.413) 13.371 1.109 ( 0.648 -2.278 1.747) 2.943 1.199 ( -0.766 -0.975 -1.683) 2.090 1.243 ( -0.121 -1.394 -2.618) 2.968 1.303 ( -0.736 0.478 2.095) 2.271 1.406 ( -0.290 1.776 -2.101) 2.767 1.444 ( -3.019 1.981 3.365) 4.936 1.481 ( 0.225 -2.467 0.875) 2.627 1.533 ( -0.288 -1.458 0.363) 1.530 1.575 ( 0.111 -0.707 1.204) 1.400 1.665 ( -1.826 -0.469 0.092) 1.887 1.711 ( -2.343 0.980 -0.365) 2.566 1.742 ( 0.579 -0.306 -1.607) 1.736 1.861 ( -7.029 -2.587 0.470) 7.505 1.929 ( -0.089 1.344 2.449) 2.795 2.015 ( -1.309 0.714 -1.095) 1.850 2.040 ( 0.920 -0.754 -1.387) 1.827 2.334 ( 0.381 0.272 -1.955) 2.010 2.384 ( -2.211 -0.106 -0.670) 2.312 2.458 ( 0.217 -1.244 -2.197) 2.533 2.559 ( 2.695 0.715 2.865) 3.998 2.620 ( -2.474 -0.881 1.253) 2.909 2.645 ( 2.084 -1.901 -1.780) 3.336 2.663 ( 2.040 1.041 1.197) 2.584 2.683 ( -1.860 0.933 -1.066) 2.338 2.816 ( 1.994 -1.163 -0.817) 2.449 2.872 ( 0.509 -1.457 -0.926) 1.800 2.913 ( 0.170 1.223 1.098) 1.653 2.942 ( -0.625 2.594 -1.195) 2.923 3.548 ( 3.438 0.572 -0.901) 3.600 3.597 ( 4.169 1.088 -0.081) 4.309 3.719 ( 1.867 1.501 -1.353) 2.751 3.851 ( 4.832 -0.235 -0.050) 4.838 3.999 ( 2.191 3.349 1.976) 4.463 4.195 ( -1.116 -0.156 -2.654) 2.884 5.372 ( 0.029 0.206 -0.650) 0.683 5.415 ( -2.448 -0.469 -0.039) 2.493 5.531 ( 0.451 -0.076 -2.016) 2.068 5.578 ( 1.679 1.456 -0.125) 2.225 5.581 ( 0.338 -1.184 -0.865) 1.505 5.708 ( 1.575 1.636 2.239) 3.189 5.856 ( 3.320 1.340 2.697) 4.482 5.974 ( 1.953 0.450 -1.484) 2.494 6.041 ( -2.338 -0.402 -0.246) 2.384 6.246 ( 0.715 -2.005 1.278) 2.483 6.304 ( 2.093 2.245 -7.360) 7.974 6.547 ( -0.566 -0.453 2.170) 2.288 6.621 ( -1.585 -2.230 2.084) 3.439 6.665 ( -6.051 -1.858 3.102) 7.049 6.831 ( -1.681 0.363 -0.028) 1.720 6.944 ( 3.414 1.220 0.868) 3.728 7.327 ( 0.340 0.938 1.231) 1.584 7.391 ( -0.908 -1.020 -1.153) 1.788 8.030 ( -2.266 -1.064 -0.151) 2.508 8.215 ( 0.039 -0.028 0.643) 0.644 8.670 ( 1.602 0.950 1.038) 2.132 8.718 ( 1.648 2.118 -0.692) 2.771 8.830 ( -1.006 -3.418 -0.813) 3.655 9.080 ( 1.528 2.501 0.596) 2.991 9.974 ( 1.377 -1.001 0.138) 1.708 10.021 ( 0.973 1.393 -0.306) 1.727 10.127 ( -1.674 -0.566 -0.515) 1.840 10.182 ( -0.340 -1.031 -0.087) 1.090 10.347 ( -0.873 0.086 0.852) 1.223 10.400 ( -0.516 0.343 0.205) 0.652 10.619 ( -1.937 -0.601 -0.909) 2.222 10.695 ( -1.757 -0.771 1.792) 2.626 10.774 ( 3.077 1.082 -1.135) 3.453 10.973 ( -2.057 1.244 2.239) 3.285 10.991 ( 1.245 -2.323 1.271) 2.926 11.064 ( -0.926 0.263 -2.506) 2.684 ======================= Grid point 70 (32/60) ======================= q-point: (-0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.753 ( -15.539 -5.748 0.492) 16.575 0.856 ( -12.168 -6.384 6.003) 14.995 1.089 ( -2.437 -3.821 -0.418) 4.552 1.150 ( -0.084 1.114 -2.839) 3.051 1.208 ( 1.166 -1.804 -2.761) 3.498 1.338 ( -1.489 1.813 2.519) 3.442 1.369 ( -0.753 0.474 -2.383) 2.544 1.457 ( -6.768 -2.015 0.586) 7.086 1.463 ( -5.790 -2.320 -0.306) 6.245 1.484 ( -2.063 0.953 2.445) 3.338 1.576 ( -0.605 -2.655 0.736) 2.821 1.643 ( -4.045 0.604 4.096) 5.788 1.700 ( -4.115 -0.325 1.288) 4.324 1.738 ( 2.320 -0.905 -0.472) 2.535 1.774 ( -3.763 -2.032 1.019) 4.396 1.987 ( -0.277 1.677 -0.224) 1.715 1.994 ( 0.822 1.746 -0.261) 1.947 2.033 ( 1.410 -0.823 -1.306) 2.091 2.296 ( -2.241 0.661 -1.238) 2.644 2.370 ( -2.025 -1.423 1.445) 2.866 2.448 ( 3.845 1.659 -1.540) 4.462 2.600 ( -0.897 -1.160 -0.098) 1.470 2.634 ( -0.044 -0.143 0.513) 0.535 2.637 ( 0.994 1.105 0.247) 1.506 2.658 ( 0.825 0.734 0.713) 1.314 2.716 ( 3.249 0.596 0.312) 3.318 2.799 ( 1.776 -2.125 -1.484) 3.141 2.860 ( 0.615 -0.250 -1.120) 1.302 2.929 ( 1.750 0.622 -0.223) 1.870 2.954 ( -1.806 2.529 1.200) 3.331 3.577 ( 5.138 2.241 -1.272) 5.748 3.682 ( 5.143 -0.088 2.091) 5.552 3.713 ( 4.434 -0.421 -3.782) 5.843 3.902 ( 2.671 3.586 0.294) 4.481 4.023 ( 1.095 -0.544 -2.641) 2.910 4.191 ( 0.228 2.524 2.156) 3.328 5.376 ( 0.833 1.261 0.070) 1.513 5.399 ( -0.905 -0.602 0.686) 1.285 5.501 ( 0.992 -0.430 -2.309) 2.549 5.563 ( 1.322 -0.443 -0.783) 1.599 5.609 ( 0.622 0.423 0.786) 1.088 5.761 ( 1.694 0.664 0.978) 2.065 5.920 ( 0.731 0.969 0.109) 1.219 5.961 ( 0.265 -1.089 -0.470) 1.215 6.037 ( 1.617 2.415 -0.030) 2.906 6.208 ( -3.302 1.471 -1.766) 4.023 6.304 ( 6.468 -0.534 -1.304) 6.620 6.543 ( -4.686 -3.289 0.432) 5.742 6.586 ( -3.706 2.365 1.456) 4.631 6.699 ( -0.430 -3.096 4.549) 5.520 6.786 ( -3.081 -0.934 -2.344) 3.982 6.977 ( 2.258 -0.166 -0.951) 2.455 7.330 ( -1.489 -0.505 -0.686) 1.715 7.374 ( -0.156 0.235 0.700) 0.755 7.997 ( -2.185 -0.602 -0.166) 2.273 8.224 ( -0.153 -0.355 0.685) 0.786 8.708 ( 1.953 0.585 -0.568) 2.116 8.741 ( 1.584 1.866 1.033) 2.657 8.794 ( -0.347 -3.394 -0.020) 3.412 9.091 ( -0.127 1.979 -2.697) 3.348 9.982 ( 1.157 -0.473 -0.333) 1.293 10.043 ( 1.906 1.682 0.021) 2.542 10.094 ( -1.320 -0.691 -1.135) 1.873 10.170 ( -0.277 -0.593 -0.458) 0.799 10.350 ( -1.509 -0.119 0.972) 1.799 10.391 ( -1.144 -0.533 -0.248) 1.286 10.586 ( -2.345 -0.034 0.105) 2.348 10.704 ( -1.372 -1.156 2.038) 2.715 10.792 ( 2.765 0.605 -1.141) 3.052 10.949 ( -0.992 -1.713 -0.319) 2.005 10.986 ( -0.997 0.678 -3.011) 3.244 11.075 ( -0.165 0.198 3.434) 3.444 ======================= Grid point 71 (33/60) ======================= q-point: (-0.14 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.569 ( -12.908 -3.551 3.682) 13.885 0.840 ( -7.872 -9.606 10.509) 16.269 1.026 ( -1.136 -1.519 -2.455) 3.103 1.113 ( -2.828 0.969 -1.340) 3.276 1.147 ( 0.144 -2.208 -2.911) 3.656 1.333 ( -0.701 -0.095 -1.334) 1.510 1.349 ( -13.725 2.831 5.000) 14.879 1.389 ( 0.794 2.459 0.649) 2.665 1.430 ( -0.593 -4.899 0.988) 5.033 1.518 ( -1.857 1.196 2.591) 3.404 1.565 ( -0.474 -1.186 -0.071) 1.280 1.622 ( -10.730 -4.315 2.387) 11.809 1.660 ( -2.755 1.005 1.455) 3.273 1.759 ( 3.107 -0.567 -0.106) 3.160 1.827 ( 3.739 0.872 2.837) 4.774 1.933 ( -0.390 -0.266 -4.347) 4.372 1.984 ( -2.255 2.363 -2.431) 4.071 2.066 ( 2.309 0.256 2.828) 3.660 2.279 ( -1.635 1.291 1.181) 2.395 2.363 ( -2.670 -0.604 1.538) 3.140 2.492 ( 4.703 2.632 -0.826) 5.452 2.580 ( -0.351 -2.414 -0.164) 2.445 2.609 ( -2.053 -0.791 -0.419) 2.239 2.663 ( 1.579 1.250 0.937) 2.221 2.707 ( 0.738 1.480 0.503) 1.729 2.749 ( 3.210 -1.095 0.276) 3.403 2.793 ( 1.937 -0.870 -0.940) 2.322 2.845 ( 2.390 -0.371 -2.253) 3.305 2.954 ( -2.028 0.909 0.545) 2.288 2.961 ( 1.216 1.478 0.738) 2.051 3.635 ( 4.839 1.779 -0.569) 5.187 3.677 ( 3.091 -0.890 -3.839) 5.008 3.748 ( 4.170 -1.014 -0.597) 4.333 3.916 ( -0.446 2.329 -3.760) 4.445 4.000 ( 1.594 1.481 -0.111) 2.179 4.263 ( 1.913 1.866 2.930) 3.966 5.403 ( 1.129 1.237 0.943) 1.922 5.408 ( 0.780 -0.327 0.609) 1.042 5.479 ( 1.048 -0.727 -1.288) 1.813 5.577 ( 1.130 2.122 -0.220) 2.414 5.623 ( 0.858 -1.232 0.624) 1.626 5.771 ( 1.569 -1.927 -1.554) 2.931 5.894 ( -2.763 1.936 -1.554) 3.714 5.960 ( 1.092 0.380 -0.410) 1.227 6.092 ( 2.272 0.418 2.067) 3.099 6.157 ( -3.362 0.798 -1.198) 3.657 6.360 ( 6.344 3.171 -1.213) 7.195 6.475 ( -6.106 -3.259 1.388) 7.059 6.599 ( -0.650 1.276 0.809) 1.645 6.684 ( -5.115 -2.987 -2.538) 6.445 6.742 ( -1.524 -2.281 3.897) 4.766 6.959 ( 1.197 -0.669 -3.078) 3.370 7.293 ( -2.054 -0.383 -0.779) 2.230 7.394 ( 0.200 0.411 1.139) 1.228 7.977 ( -1.489 -0.229 0.392) 1.557 8.229 ( -0.078 -0.418 0.394) 0.580 8.699 ( 0.989 -1.204 -1.659) 2.276 8.764 ( -0.646 0.478 -0.494) 0.943 8.820 ( 2.418 -0.413 3.299) 4.111 9.004 ( -4.827 0.424 -4.789) 6.812 9.981 ( 0.685 0.275 -0.818) 1.102 10.057 ( -0.651 -0.406 -0.840) 1.137 10.086 ( 1.981 1.974 0.598) 2.859 10.157 ( 0.352 -1.320 -0.379) 1.418 10.344 ( -1.993 -0.786 0.803) 2.288 10.366 ( -1.470 -0.345 -0.478) 1.583 10.581 ( -1.535 0.352 1.698) 2.316 10.715 ( -0.253 -1.062 1.046) 1.512 10.797 ( 1.881 -0.179 -1.481) 2.401 10.901 ( -2.676 0.242 -2.347) 3.568 10.971 ( 1.866 -0.132 0.346) 1.903 11.115 ( -1.188 -0.112 2.288) 2.581 ======================= Grid point 74 (34/60) ======================= q-point: ( 0.29 -0.57 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.920 ( 6.182 -5.598 1.943) 8.563 1.028 ( 5.944 -0.451 2.542) 6.481 1.074 ( -0.549 -0.686 3.141) 3.262 1.254 ( -0.205 -3.197 2.498) 4.062 1.279 ( 3.284 2.154 3.839) 5.492 1.300 ( -0.420 -1.888 1.473) 2.431 1.330 ( 0.507 0.268 -0.787) 0.974 1.415 ( 0.297 2.376 -0.334) 2.418 1.499 ( -0.307 1.440 0.054) 1.474 1.541 ( -0.008 0.390 0.671) 0.777 1.560 ( -0.744 -0.213 0.464) 0.902 1.637 ( -1.193 -2.509 -0.245) 2.789 1.713 ( 1.087 2.013 -1.230) 2.598 1.766 ( -0.095 1.225 1.340) 1.818 1.858 ( -1.701 1.982 4.136) 4.892 1.935 ( -0.026 2.308 -0.547) 2.372 1.969 ( -3.944 1.914 1.398) 4.601 2.142 ( 6.125 -4.933 -4.126) 8.881 2.362 ( 0.416 -0.237 -0.441) 0.651 2.387 ( -1.722 0.294 -1.994) 2.651 2.518 ( 0.171 -0.395 -2.698) 2.732 2.537 ( 1.987 -1.645 0.401) 2.611 2.558 ( 0.760 -2.366 2.354) 3.423 2.644 ( 0.770 -1.961 -0.458) 2.156 2.701 ( 1.076 0.428 1.319) 1.755 2.740 ( 0.499 0.033 -1.277) 1.371 2.778 ( -3.740 -1.447 0.190) 4.015 2.829 ( 1.698 1.206 0.237) 2.096 2.943 ( -1.732 3.317 -0.920) 3.853 2.970 ( 0.658 -0.866 -2.127) 2.389 3.550 ( -1.124 -0.335 -0.838) 1.441 3.604 ( -1.897 -0.447 -3.622) 4.113 3.646 ( 2.331 -2.499 1.718) 3.825 3.838 ( -6.098 1.392 1.207) 6.371 3.927 ( -0.672 5.701 -0.721) 5.785 4.267 ( 0.742 -1.425 -3.718) 4.050 5.392 ( 0.502 -1.418 -1.155) 1.896 5.453 ( 2.120 0.620 -0.891) 2.382 5.525 ( 0.277 -1.444 0.889) 1.718 5.556 ( 0.070 -0.682 -0.328) 0.760 5.603 ( -0.036 -1.266 1.991) 2.359 5.648 ( -2.564 2.110 -2.853) 4.378 5.796 ( -2.018 3.925 2.243) 4.951 5.985 ( -3.239 3.751 -1.771) 5.263 6.075 ( 3.127 -3.014 0.563) 4.379 6.206 ( -1.653 -0.904 0.345) 1.915 6.425 ( -0.573 -0.915 -5.464) 5.570 6.471 ( 2.025 -3.714 1.881) 4.629 6.635 ( -0.292 0.109 0.471) 0.565 6.719 ( 4.774 3.060 3.665) 6.752 6.818 ( -0.464 -1.905 0.899) 2.157 6.861 ( -2.243 2.362 2.163) 3.910 7.293 ( -0.929 1.803 1.402) 2.465 7.420 ( 0.555 -1.207 -0.829) 1.566 8.051 ( 1.127 -0.939 0.954) 1.750 8.209 ( -0.033 0.287 -0.145) 0.323 8.654 ( 0.058 1.487 0.114) 1.493 8.682 ( -1.803 0.801 -0.231) 1.986 8.870 ( 1.283 -3.819 -0.000) 4.029 9.039 ( -1.329 3.384 0.827) 3.729 9.978 ( -1.662 -0.862 0.012) 1.872 10.001 ( 0.390 1.596 -0.217) 1.657 10.137 ( 1.552 -2.621 0.409) 3.073 10.206 ( 0.372 -0.452 0.014) 0.585 10.344 ( -0.059 1.042 0.556) 1.183 10.387 ( 0.219 0.498 0.654) 0.850 10.668 ( -0.378 -0.325 -0.540) 0.735 10.684 ( 2.989 -0.747 -0.683) 3.155 10.754 ( -2.622 1.029 0.529) 2.866 10.880 ( -0.279 1.091 4.290) 4.436 11.039 ( 0.935 -1.522 -0.106) 1.789 11.098 ( 0.068 0.295 -2.362) 2.382 ======================= Grid point 75 (35/60) ======================= q-point: ( 0.43 -0.57 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.982 ( 4.839 -4.786 1.822) 7.046 1.033 ( -3.354 -5.404 2.885) 6.984 1.158 ( 0.003 2.137 2.617) 3.378 1.235 ( -2.783 -2.074 -0.059) 3.471 1.265 ( -1.432 -2.094 -2.357) 3.463 1.326 ( -0.615 1.196 0.787) 1.558 1.402 ( 1.979 0.170 2.099) 2.890 1.428 ( 2.629 2.315 0.486) 3.537 1.498 ( -1.914 1.355 0.658) 2.435 1.546 ( -0.289 -1.201 0.984) 1.580 1.562 ( 0.040 -0.720 0.579) 0.925 1.648 ( 1.308 -1.649 1.832) 2.790 1.728 ( 1.077 1.740 0.219) 2.058 1.784 ( -2.077 1.554 0.478) 2.638 1.879 ( -1.943 -0.979 -1.886) 2.879 1.928 ( 0.916 2.698 2.672) 3.906 2.013 ( 0.013 2.193 2.090) 3.029 2.095 ( 1.715 -4.499 -3.806) 6.138 2.321 ( -1.329 0.593 -2.081) 2.539 2.370 ( 1.804 1.559 -2.174) 3.226 2.488 ( -0.489 0.587 -1.255) 1.469 2.529 ( 0.139 -5.027 1.291) 5.192 2.601 ( 0.496 0.256 1.944) 2.022 2.624 ( 1.158 -1.391 -1.058) 2.096 2.708 ( -1.743 -1.306 -1.114) 2.446 2.730 ( -3.114 -0.002 1.075) 3.294 2.759 ( 2.400 1.037 -0.391) 2.643 2.832 ( 1.554 -1.682 -1.309) 2.638 2.940 ( -1.367 3.063 -0.107) 3.356 2.947 ( 0.391 1.823 -1.138) 2.185 3.518 ( -0.071 0.032 -2.166) 2.168 3.553 ( -0.917 -0.385 0.187) 1.012 3.683 ( 2.295 -3.169 0.936) 4.023 3.804 ( -2.261 3.415 -0.185) 4.100 3.967 ( 0.800 3.764 0.880) 3.947 4.206 ( 0.088 -0.044 -3.252) 3.254 5.372 ( 0.111 -0.567 -0.752) 0.948 5.457 ( -0.267 1.419 -0.723) 1.615 5.535 ( 0.444 0.588 -1.310) 1.503 5.540 ( -0.062 -0.458 -0.192) 0.501 5.596 ( -2.025 -0.687 -0.787) 2.279 5.651 ( 3.091 -1.472 3.002) 4.554 5.840 ( -1.383 3.610 2.460) 4.582 5.953 ( -0.890 3.547 -2.288) 4.313 6.084 ( -0.149 -3.478 0.827) 3.578 6.178 ( 2.253 -2.565 -2.338) 4.138 6.329 ( -2.115 4.606 -5.158) 7.232 6.520 ( 2.293 -5.214 4.270) 7.119 6.643 ( -0.673 -0.664 1.325) 1.627 6.797 ( -3.433 -1.540 0.729) 3.833 6.827 ( 2.311 1.622 2.055) 3.492 6.886 ( 0.489 1.011 0.961) 1.478 7.323 ( -0.200 1.925 1.485) 2.439 7.398 ( 0.189 -1.542 -1.273) 2.009 8.058 ( -0.021 -0.927 -0.254) 0.961 8.215 ( -0.009 -0.080 0.817) 0.821 8.657 ( -0.406 0.886 0.196) 0.994 8.690 ( 0.677 1.935 0.303) 2.072 8.848 ( -0.486 -4.292 -0.154) 4.322 9.058 ( 0.267 3.461 -0.210) 3.477 9.963 ( -0.390 -1.013 0.122) 1.093 10.008 ( 0.337 0.973 -0.272) 1.065 10.141 ( 0.601 -1.196 -0.005) 1.339 10.193 ( -0.670 -0.881 -0.726) 1.324 10.358 ( -0.013 0.496 0.577) 0.761 10.402 ( 0.198 0.651 0.453) 0.818 10.649 ( -0.975 0.461 -0.894) 1.401 10.700 ( 2.361 -1.384 -0.007) 2.737 10.752 ( -1.888 1.093 1.325) 2.552 10.953 ( 1.524 -0.542 2.930) 3.347 11.020 ( -1.693 -0.897 -0.506) 1.982 11.068 ( 0.593 0.593 -1.750) 1.941 ======================= Grid point 77 (36/60) ======================= q-point: (-0.43 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.966 ( -4.784 -6.804 1.795) 8.509 1.051 ( 1.554 -4.567 2.026) 5.232 1.140 ( -7.406 -2.344 -0.698) 7.800 1.170 ( -3.644 -0.239 -3.374) 4.972 1.206 ( -0.271 -0.384 -0.698) 0.842 1.349 ( -0.054 0.396 1.004) 1.081 1.401 ( -2.354 0.968 0.402) 2.576 1.460 ( 0.687 -2.252 -0.316) 2.376 1.517 ( 0.772 0.965 1.418) 1.881 1.555 ( -1.992 0.568 1.919) 2.824 1.577 ( 0.982 -2.836 1.361) 3.295 1.666 ( 2.623 -2.331 -1.167) 3.698 1.733 ( -3.533 0.055 0.993) 3.670 1.752 ( -3.480 1.501 -0.349) 3.806 1.897 ( 3.188 2.113 1.863) 4.254 1.964 ( 2.609 0.005 -3.029) 3.997 2.016 ( -4.316 -1.448 -0.403) 4.570 2.041 ( -3.365 0.181 2.924) 4.462 2.302 ( 0.768 1.340 -1.032) 1.857 2.365 ( 2.198 2.774 -1.925) 4.029 2.446 ( -3.298 -1.519 -0.622) 3.684 2.565 ( 3.586 -2.404 3.018) 5.267 2.581 ( 0.503 -1.448 -2.321) 2.782 2.656 ( 1.048 2.916 -0.041) 3.099 2.670 ( -1.986 0.173 0.286) 2.013 2.719 ( -2.271 0.178 0.088) 2.280 2.757 ( 1.585 -0.916 -1.231) 2.206 2.833 ( 1.884 -1.417 -0.013) 2.358 2.931 ( -1.406 2.044 -0.546) 2.540 2.970 ( 0.642 2.435 0.547) 2.577 3.497 ( 2.290 0.958 -1.566) 2.935 3.583 ( 2.518 0.560 1.496) 2.982 3.678 ( -0.388 -2.341 -0.139) 2.377 3.837 ( 2.768 3.711 0.538) 4.661 3.988 ( 1.766 -0.040 -1.846) 2.555 4.187 ( 0.310 3.258 -0.200) 3.279 5.367 ( 0.152 0.747 -0.025) 0.762 5.442 ( -2.459 0.846 -0.056) 2.601 5.494 ( -0.546 0.126 -2.533) 2.594 5.542 ( 1.088 0.641 -1.229) 1.762 5.583 ( 0.341 -1.697 1.039) 2.019 5.724 ( 2.839 -1.620 2.531) 4.134 5.883 ( 1.088 1.804 0.530) 2.172 5.938 ( 0.492 5.026 -1.800) 5.361 6.064 ( -2.223 -1.919 0.887) 3.068 6.173 ( 5.461 -0.152 -2.233) 5.902 6.271 ( -2.650 1.412 -1.590) 3.398 6.571 ( 0.264 -3.133 2.547) 4.046 6.657 ( -0.327 -1.621 2.202) 2.754 6.758 ( -4.840 -0.578 1.103) 4.997 6.833 ( -1.101 -0.750 -1.382) 1.920 6.922 ( 2.295 -0.940 0.718) 2.582 7.348 ( -0.397 0.611 0.144) 0.743 7.374 ( 0.235 -0.498 -0.337) 0.645 8.037 ( -1.165 -0.488 -0.795) 1.493 8.229 ( -0.178 -0.673 1.132) 1.329 8.672 ( 1.093 0.993 0.344) 1.516 8.713 ( 0.851 1.431 0.320) 1.696 8.813 ( -1.364 -3.490 0.282) 3.758 9.074 ( 1.330 2.354 -1.463) 3.074 9.961 ( 0.638 -0.707 0.123) 0.960 10.016 ( 0.715 0.874 0.050) 1.131 10.125 ( -1.398 -0.813 -0.975) 1.889 10.172 ( 0.124 -0.171 -0.759) 0.788 10.368 ( -0.136 0.110 0.599) 0.624 10.407 ( -0.505 -0.135 0.019) 0.523 10.628 ( -1.490 1.177 -0.637) 2.003 10.715 ( 1.541 -2.196 0.700) 2.773 10.763 ( -1.296 0.586 1.333) 1.949 10.957 ( 0.209 -2.633 -1.460) 3.017 10.995 ( 0.298 0.415 -2.154) 2.214 11.084 ( -0.710 1.231 2.912) 3.240 ======================= Grid point 78 (37/60) ======================= q-point: (-0.29 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.868 ( -11.422 -4.785 -0.301) 12.388 0.972 ( -5.737 -6.019 -0.290) 8.321 1.067 ( -3.568 -1.766 -1.471) 4.244 1.115 ( 1.775 -4.263 0.144) 4.620 1.185 ( -2.637 0.553 -0.284) 2.709 1.341 ( -0.545 -0.997 -0.980) 1.501 1.393 ( -1.017 0.197 0.460) 1.134 1.433 ( -1.041 -3.417 -1.255) 3.786 1.536 ( -3.808 1.374 0.561) 4.086 1.562 ( -1.833 -0.635 1.605) 2.518 1.578 ( -0.494 -2.958 0.795) 3.102 1.672 ( 4.373 -1.342 0.401) 4.591 1.713 ( -3.172 0.677 0.893) 3.364 1.764 ( 1.446 1.394 2.094) 2.902 1.888 ( -5.540 -2.029 -0.665) 5.937 1.941 ( -1.750 1.156 -1.041) 2.341 2.006 ( 0.951 2.271 -0.705) 2.561 2.045 ( -2.667 -0.110 2.706) 3.801 2.308 ( -0.289 2.194 0.069) 2.214 2.390 ( 3.808 2.967 -1.497) 5.054 2.409 ( -2.144 -1.248 1.016) 2.681 2.552 ( 1.900 -1.036 -1.209) 2.479 2.640 ( 0.881 -2.456 0.336) 2.631 2.650 ( 1.624 1.336 1.193) 2.417 2.678 ( -1.565 -1.424 -0.152) 2.121 2.699 ( 2.004 2.985 -0.312) 3.609 2.758 ( 0.132 0.755 -0.364) 0.849 2.834 ( -0.305 -1.487 -0.316) 1.550 2.927 ( 0.078 2.142 -0.079) 2.145 2.993 ( -0.003 1.191 0.364) 1.245 3.534 ( 4.229 1.736 0.615) 4.612 3.616 ( 2.402 0.475 -2.274) 3.342 3.680 ( 1.417 -1.410 2.292) 3.041 3.895 ( 2.452 2.736 -0.660) 3.733 3.961 ( 1.952 0.437 -2.383) 3.112 4.230 ( 1.241 3.841 1.134) 4.193 5.384 ( 0.599 1.497 0.820) 1.809 5.421 ( -2.086 0.474 0.150) 2.144 5.461 ( 0.325 -0.061 -1.371) 1.410 5.543 ( 1.518 1.247 -0.794) 2.119 5.602 ( 1.315 -2.131 1.357) 2.848 5.752 ( 0.902 -1.554 -0.243) 1.813 5.891 ( 2.627 2.854 -3.041) 4.929 5.968 ( -1.248 2.615 1.352) 3.197 6.063 ( -0.173 0.090 2.000) 2.009 6.211 ( 2.217 4.299 -1.600) 5.095 6.232 ( 1.376 -2.819 -0.370) 3.159 6.559 ( -2.012 -3.593 0.267) 4.126 6.664 ( -4.313 0.279 1.167) 4.477 6.752 ( -0.093 -1.560 2.537) 2.979 6.774 ( -3.149 -2.185 -1.629) 4.164 6.928 ( 1.470 -2.500 -1.191) 3.135 7.326 ( -0.877 -0.846 -0.888) 1.508 7.389 ( 0.319 0.947 0.659) 1.197 8.010 ( -1.381 -0.172 -0.493) 1.476 8.236 ( -0.455 -0.934 0.741) 1.276 8.682 ( 0.466 0.119 -0.851) 0.977 8.752 ( 2.482 1.206 1.547) 3.164 8.794 ( -1.191 -2.350 1.354) 2.962 9.053 ( -0.204 1.017 -3.476) 3.628 9.969 ( 0.718 0.177 -0.016) 0.740 10.036 ( 1.409 1.404 0.162) 1.996 10.084 ( -1.231 -1.624 -0.798) 2.188 10.163 ( -0.414 0.551 -0.707) 0.987 10.375 ( -0.556 -0.416 0.760) 1.030 10.390 ( -1.055 -0.801 -0.699) 1.497 10.615 ( -1.481 1.348 0.114) 2.006 10.725 ( 0.226 -2.683 1.037) 2.885 10.770 ( -0.228 0.003 0.140) 0.268 10.927 ( 1.191 -2.403 -0.936) 2.840 10.959 ( -1.306 1.616 -2.062) 2.928 11.129 ( -0.340 0.453 2.334) 2.402 ======================= Grid point 79 (38/60) ======================= q-point: (-0.14 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.732 ( -9.660 -1.950 2.643) 10.203 0.905 ( 0.581 -5.077 -1.764) 5.406 1.017 ( -2.944 -3.881 2.243) 5.363 1.103 ( 0.113 -2.752 -0.255) 2.766 1.168 ( -3.885 -0.714 2.896) 4.898 1.314 ( -0.195 -0.949 -0.843) 1.284 1.354 ( -0.244 -5.309 -3.157) 6.182 1.398 ( 0.068 0.485 0.335) 0.594 1.500 ( -2.881 -0.907 -0.371) 3.043 1.555 ( -0.687 -2.204 0.585) 2.382 1.573 ( -1.937 0.350 0.859) 2.148 1.690 ( -1.290 -0.487 -0.965) 1.683 1.722 ( 0.909 0.496 1.863) 2.132 1.798 ( -4.513 0.499 1.781) 4.877 1.851 ( 0.660 0.829 -0.844) 1.355 1.917 ( -3.796 2.018 2.363) 4.906 1.982 ( -1.124 2.689 -2.199) 3.651 2.095 ( 1.439 0.484 2.949) 3.317 2.329 ( -1.111 2.482 1.715) 3.215 2.410 ( -0.596 -0.062 0.682) 0.908 2.427 ( 4.053 1.685 -0.476) 4.415 2.550 ( 1.297 -4.345 -1.293) 4.715 2.587 ( 0.104 -2.019 -1.264) 2.385 2.677 ( 1.400 2.868 -0.854) 3.304 2.706 ( 0.849 -0.246 0.567) 1.050 2.726 ( 0.399 1.429 0.320) 1.518 2.773 ( 1.755 0.660 1.125) 2.187 2.795 ( -1.356 -1.963 -1.496) 2.816 2.955 ( 1.491 1.838 0.360) 2.394 2.994 ( -1.027 0.695 -0.064) 1.241 3.567 ( 1.381 -0.512 -2.424) 2.837 3.639 ( 4.139 2.004 2.117) 5.062 3.722 ( 0.479 -0.347 1.258) 1.390 3.862 ( -0.599 -1.104 -3.541) 3.757 3.991 ( 2.542 4.901 -0.818) 5.581 4.280 ( 2.083 2.291 0.546) 3.144 5.408 ( 0.084 -0.271 0.137) 0.315 5.428 ( 0.349 2.458 1.539) 2.921 5.452 ( 0.626 -0.517 -0.369) 0.892 5.560 ( 2.376 0.998 -0.778) 2.692 5.623 ( -0.182 -1.824 1.813) 2.578 5.731 ( 0.188 -1.211 -1.259) 1.757 5.880 ( 0.400 3.972 -3.224) 5.131 5.975 ( -1.732 -0.504 1.398) 2.282 6.107 ( 0.946 -0.970 1.124) 1.760 6.171 ( -1.498 1.770 -1.316) 2.666 6.304 ( 6.212 4.778 0.317) 7.844 6.513 ( -2.800 -4.688 0.540) 5.487 6.617 ( -3.154 -2.249 -1.214) 4.059 6.713 ( -4.470 -0.617 1.072) 4.638 6.789 ( 0.905 -1.499 1.714) 2.450 6.890 ( -0.131 -2.642 -2.089) 3.370 7.301 ( -1.263 -0.318 -0.348) 1.348 7.406 ( 0.487 0.625 0.407) 0.891 7.994 ( -0.797 -0.136 0.188) 0.830 8.232 ( -0.419 -0.815 0.134) 0.927 8.666 ( -0.159 -0.854 -0.815) 1.191 8.780 ( -1.422 1.569 0.098) 2.120 8.840 ( 3.567 -1.509 3.835) 5.450 8.975 ( -2.670 0.099 -4.127) 4.916 9.972 ( -0.082 1.257 -0.504) 1.357 10.047 ( 0.144 0.139 -0.516) 0.553 10.088 ( 2.315 -0.615 1.421) 2.785 10.145 ( -1.149 0.196 -0.695) 1.357 10.357 ( -1.398 -0.928 -0.636) 1.794 10.378 ( -0.691 -0.742 0.620) 1.189 10.619 ( -0.388 0.809 0.708) 1.143 10.716 ( -0.638 -1.688 -0.126) 1.810 10.768 ( 0.270 -0.855 0.169) 0.912 10.902 ( -2.062 0.450 -1.414) 2.540 10.950 ( 2.087 0.124 0.191) 2.100 11.152 ( -0.566 -0.091 0.978) 1.133 ======================= Grid point 82 (39/60) ======================= q-point: ( 0.29 -0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.831 ( 8.984 -7.736 1.818) 11.994 0.970 ( 12.445 -1.302 3.102) 12.891 1.121 ( 0.004 -2.142 2.565) 3.342 1.230 ( 2.538 -1.422 -0.754) 3.005 1.294 ( 1.705 4.606 -0.069) 4.912 1.308 ( 1.058 0.635 -1.497) 1.940 1.334 ( -1.144 -3.598 2.635) 4.604 1.419 ( 0.880 -0.764 1.030) 1.555 1.513 ( 0.373 0.569 -0.077) 0.685 1.541 ( 0.896 -0.983 -0.318) 1.367 1.574 ( 0.013 -0.558 0.678) 0.878 1.665 ( -2.405 0.038 1.461) 2.814 1.693 ( 2.512 1.418 -0.298) 2.900 1.758 ( 4.047 -1.808 -0.253) 4.440 1.878 ( 10.402 -3.052 0.451) 10.850 1.927 ( -2.166 2.275 -0.526) 3.185 2.000 ( 0.147 0.281 -0.148) 0.350 2.033 ( -2.059 -0.571 -1.098) 2.402 2.340 ( 1.332 0.278 -1.700) 2.177 2.359 ( -0.430 -1.188 -0.368) 1.316 2.486 ( 0.400 1.048 -1.621) 1.972 2.539 ( -1.794 -1.633 0.943) 2.603 2.591 ( 0.446 -1.597 2.642) 3.119 2.629 ( -1.758 0.164 -0.673) 1.890 2.684 ( 0.940 0.605 -1.920) 2.222 2.731 ( 0.795 1.833 0.110) 2.001 2.814 ( -3.180 -1.995 0.945) 3.871 2.832 ( -0.878 -1.303 0.519) 1.654 2.924 ( 1.192 1.229 -1.994) 2.628 2.955 ( 0.067 2.267 -0.799) 2.404 3.544 ( -3.036 0.284 -2.367) 3.860 3.627 ( -4.464 3.467 1.640) 5.885 3.675 ( -2.623 -1.399 1.944) 3.552 3.896 ( -4.065 1.080 -2.715) 5.006 3.974 ( -2.243 2.981 1.759) 4.124 4.193 ( 1.100 -0.263 -3.118) 3.317 5.366 ( 0.178 -0.252 -0.764) 0.824 5.420 ( 2.452 -0.090 0.029) 2.454 5.532 ( -0.470 0.959 0.057) 1.070 5.557 ( -1.183 -1.239 0.086) 1.715 5.616 ( 0.492 0.736 -0.066) 0.888 5.674 ( -4.369 0.863 0.702) 4.508 5.874 ( -1.897 1.945 1.970) 3.356 6.008 ( -2.201 0.762 -1.468) 2.753 6.029 ( 2.611 1.041 -0.661) 2.888 6.185 ( -1.314 -3.918 -2.725) 4.950 6.374 ( -2.090 5.314 -3.644) 6.774 6.484 ( 0.783 -4.821 4.077) 6.362 6.610 ( 4.045 -2.378 0.163) 4.695 6.737 ( 4.471 0.961 2.521) 5.222 6.805 ( 1.176 -0.836 0.222) 1.460 6.942 ( -3.602 1.221 1.469) 4.077 7.331 ( -0.273 1.294 1.223) 1.801 7.386 ( 0.859 -1.385 -1.273) 2.068 8.030 ( 2.278 -1.047 -0.247) 2.519 8.215 ( -0.035 -0.020 0.623) 0.624 8.681 ( -1.542 1.800 1.017) 2.579 8.699 ( -1.635 0.562 -0.403) 1.775 8.842 ( 1.036 -2.611 0.588) 2.870 9.074 ( -1.653 2.351 -0.905) 3.013 9.984 ( -1.249 -1.279 -0.410) 1.834 10.012 ( -1.100 1.759 -0.023) 2.075 10.116 ( 1.381 -1.071 0.200) 1.759 10.195 ( 0.668 -0.501 -0.337) 0.900 10.347 ( 0.924 0.043 0.151) 0.938 10.397 ( 0.395 0.217 0.620) 0.766 10.630 ( 2.828 -0.126 -1.321) 3.124 10.675 ( -0.042 -1.289 1.124) 1.711 10.795 ( -2.037 1.769 0.450) 2.735 10.933 ( 0.359 -1.345 2.106) 2.525 11.042 ( -0.187 -0.600 0.377) 0.733 11.043 ( 1.477 0.554 -1.925) 2.489 ======================= Grid point 83 (40/60) ======================= q-point: ( 0.43 -0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.903 ( 7.984 -6.235 1.001) 10.179 1.039 ( 1.720 -4.729 -0.129) 5.034 1.165 ( 2.848 -1.660 0.802) 3.393 1.217 ( 0.494 -1.706 -1.786) 2.519 1.260 ( -2.752 0.682 -1.475) 3.196 1.314 ( 2.204 -0.290 -0.169) 2.229 1.412 ( 3.808 0.648 1.658) 4.203 1.448 ( 0.174 -1.671 2.566) 3.067 1.494 ( 1.459 -0.525 -1.875) 2.434 1.553 ( 0.019 -1.687 1.582) 2.313 1.583 ( -0.230 -0.691 1.593) 1.751 1.647 ( -1.474 -0.842 -0.641) 1.814 1.760 ( 1.637 2.449 3.090) 4.269 1.792 ( 2.214 -1.095 0.804) 2.597 1.862 ( -3.778 -0.116 -2.348) 4.450 1.951 ( -1.692 -0.696 -2.784) 3.331 1.980 ( 6.572 0.447 -0.406) 6.600 2.068 ( 1.983 0.919 3.306) 3.963 2.334 ( -0.392 1.812 -1.047) 2.129 2.336 ( -1.645 2.023 -0.669) 2.691 2.499 ( 0.559 1.868 0.861) 2.132 2.516 ( -1.066 -4.202 1.002) 4.450 2.587 ( -0.966 -0.186 -1.796) 2.048 2.632 ( 1.645 0.099 0.172) 1.657 2.657 ( 1.587 -0.797 -1.469) 2.305 2.738 ( -0.831 1.609 -1.144) 2.142 2.791 ( -3.052 -0.539 1.000) 3.256 2.822 ( -0.803 -1.097 1.171) 1.795 2.929 ( 2.335 1.228 -1.078) 2.850 2.958 ( -0.556 2.237 -0.159) 2.310 3.487 ( -1.579 0.033 -1.515) 2.188 3.609 ( -4.704 2.497 1.152) 5.449 3.702 ( -1.214 -1.186 3.121) 3.552 3.828 ( -2.069 1.676 -1.898) 3.270 3.968 ( -0.376 0.360 -2.003) 2.069 4.178 ( 0.463 2.914 -0.528) 2.997 5.363 ( 0.275 0.532 0.056) 0.601 5.446 ( 2.052 0.876 -0.124) 2.234 5.515 ( -1.239 0.719 -2.205) 2.630 5.539 ( -1.195 1.342 -1.042) 2.077 5.621 ( -1.783 -1.848 1.606) 3.029 5.676 ( -0.483 -0.524 2.987) 3.071 5.871 ( 0.050 0.290 -2.152) 2.172 5.972 ( -3.216 5.440 -0.647) 6.352 6.063 ( 3.803 -1.891 0.693) 4.303 6.112 ( -1.206 -1.818 -1.629) 2.723 6.329 ( -2.861 3.538 -2.416) 5.151 6.544 ( 1.854 -3.845 4.538) 6.230 6.639 ( 2.443 -1.580 0.488) 2.950 6.774 ( 2.762 -3.358 -0.341) 4.361 6.830 ( 1.221 0.839 -0.246) 1.502 6.933 ( -2.731 -0.330 1.359) 3.069 7.351 ( 0.294 0.006 -0.256) 0.389 7.368 ( 0.010 0.035 -0.038) 0.052 8.035 ( 1.242 -0.539 -0.856) 1.602 8.228 ( 0.195 -0.703 1.103) 1.323 8.670 ( -0.872 0.045 -0.020) 0.873 8.713 ( -0.838 2.501 0.902) 2.788 8.841 ( -0.916 -3.235 1.325) 3.614 9.050 ( 0.599 2.089 -2.598) 3.387 9.961 ( -0.678 -1.157 -0.138) 1.348 10.012 ( -0.421 1.131 0.048) 1.207 10.129 ( 1.201 0.133 -0.043) 1.209 10.176 ( -0.530 -0.891 -1.349) 1.702 10.358 ( 0.894 -0.242 0.153) 0.938 10.411 ( 0.217 0.181 0.381) 0.475 10.633 ( 1.499 1.331 -1.504) 2.506 10.688 ( 0.183 -2.023 1.631) 2.606 10.803 ( -1.755 0.513 1.769) 2.544 10.945 ( 0.601 -1.521 -0.878) 1.856 10.980 ( 0.975 -1.127 -3.060) 3.403 11.095 ( -0.172 1.396 2.728) 3.069 ======================= Grid point 84 (41/60) ======================= q-point: (-0.43 0.57 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.925 ( 2.910 -5.387 -2.369) 6.565 1.019 ( 2.698 -5.584 0.689) 6.240 1.133 ( -4.067 -2.327 -2.975) 5.550 1.176 ( -0.104 -2.056 -1.401) 2.490 1.222 ( -3.276 -0.153 0.673) 3.348 1.344 ( 1.318 -1.116 0.597) 1.828 1.400 ( 0.316 -2.414 -1.863) 3.066 1.474 ( -2.007 -1.140 0.190) 2.316 1.522 ( 4.567 -0.786 1.411) 4.844 1.565 ( -0.599 -1.255 1.663) 2.168 1.598 ( -0.424 -2.413 0.714) 2.551 1.621 ( -0.355 -0.200 0.664) 0.779 1.778 ( -2.405 0.232 -0.396) 2.448 1.785 ( -2.683 -1.279 0.552) 3.023 1.881 ( 4.242 -0.568 -0.394) 4.298 1.891 ( 1.996 -0.589 -1.210) 2.407 1.997 ( 0.248 -0.051 -1.996) 2.012 2.127 ( -0.633 1.094 1.573) 2.018 2.317 ( -2.204 2.017 0.199) 2.994 2.346 ( 1.108 4.698 -0.736) 4.883 2.469 ( -3.326 -0.547 -0.546) 3.415 2.544 ( -1.155 0.985 -1.536) 2.160 2.570 ( 3.049 -1.233 3.353) 4.696 2.647 ( 3.465 0.039 -0.730) 3.542 2.668 ( 0.370 1.375 0.043) 1.425 2.703 ( -1.915 -0.238 -1.903) 2.710 2.780 ( -1.652 -0.355 1.152) 2.045 2.838 ( -0.340 1.065 1.271) 1.692 2.942 ( 1.352 1.067 -0.860) 1.925 2.963 ( 0.203 0.861 -0.072) 0.887 3.478 ( 0.761 1.116 0.847) 1.595 3.606 ( -1.972 3.316 0.253) 3.867 3.701 ( -2.964 -2.248 1.614) 4.055 3.840 ( 2.253 1.963 1.091) 3.181 3.926 ( 1.113 0.016 -3.152) 3.342 4.211 ( 0.566 4.758 0.547) 4.822 5.378 ( 0.099 1.096 0.821) 1.373 5.458 ( -0.240 1.226 -2.193) 2.524 5.475 ( -0.603 1.019 -0.055) 1.185 5.514 ( -0.305 1.541 -1.740) 2.345 5.613 ( -2.808 -2.249 2.670) 4.480 5.720 ( 1.741 -1.926 1.218) 2.868 5.838 ( 2.025 2.011 -3.187) 4.277 5.984 ( -0.908 4.527 0.641) 4.661 6.087 ( -1.139 -0.832 0.351) 1.453 6.114 ( 3.609 -0.018 1.945) 4.100 6.277 ( -2.653 0.832 -2.172) 3.528 6.590 ( -0.598 -3.304 1.821) 3.820 6.664 ( 2.774 -0.868 0.664) 2.981 6.774 ( 0.506 -1.913 0.079) 1.980 6.809 ( -0.600 -1.859 -1.530) 2.481 6.923 ( -1.319 -2.637 0.817) 3.059 7.331 ( 0.240 -1.705 -1.046) 2.015 7.385 ( -0.063 1.584 0.583) 1.690 8.024 ( 0.090 -0.215 -1.018) 1.044 8.241 ( 0.053 -1.181 0.925) 1.501 8.673 ( 0.622 0.357 0.197) 0.744 8.726 ( -0.655 0.933 0.606) 1.290 8.833 ( -2.218 -2.043 1.910) 3.569 9.030 ( 2.053 1.057 -3.131) 3.890 9.955 ( 0.327 -0.561 0.208) 0.682 10.020 ( 0.154 1.189 0.277) 1.230 10.120 ( -1.866 -1.207 -1.014) 2.443 10.156 ( 1.166 1.058 -0.729) 1.735 10.368 ( 0.853 -0.630 0.281) 1.098 10.409 ( -0.543 -0.511 -0.374) 0.834 10.631 ( 0.243 2.113 -1.174) 2.429 10.707 ( 0.616 -2.388 1.811) 3.060 10.807 ( -2.376 -1.358 1.391) 3.070 10.899 ( 1.094 -2.700 -2.587) 3.896 10.967 ( 0.727 1.589 -1.102) 2.066 11.137 ( -0.378 0.677 1.913) 2.064 ======================= Grid point 86 (42/60) ======================= q-point: (-0.29 -0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.842 ( 0.687 -4.899 -5.386) 7.313 1.006 ( -7.800 -2.457 0.135) 8.179 1.062 ( 2.436 -3.837 0.867) 4.627 1.098 ( -4.181 -4.907 -1.267) 6.569 1.218 ( -0.881 0.377 0.950) 1.349 1.331 ( -1.175 -2.791 -0.337) 3.047 1.362 ( -0.267 -3.414 -2.316) 4.134 1.422 ( -1.965 -1.196 -0.850) 2.452 1.547 ( 1.278 -2.303 -0.384) 2.661 1.565 ( -2.003 -4.263 -0.109) 4.711 1.589 ( 0.345 -0.613 0.284) 0.758 1.670 ( 0.477 0.895 2.028) 2.267 1.743 ( -0.277 -0.683 0.854) 1.128 1.799 ( 0.927 0.968 1.881) 2.310 1.839 ( 0.130 -2.883 -1.195) 3.124 1.942 ( 0.479 0.722 -1.980) 2.161 1.952 ( 4.500 -1.689 -2.632) 5.480 2.125 ( -2.027 1.532 -0.290) 2.557 2.318 ( 1.057 2.004 -0.998) 2.476 2.384 ( -0.389 4.118 1.324) 4.343 2.432 ( -1.079 -1.564 -0.122) 1.904 2.546 ( -0.248 1.530 1.249) 1.990 2.599 ( -1.680 -2.741 -1.599) 3.590 2.658 ( -0.286 3.071 -1.732) 3.538 2.681 ( 2.859 0.855 1.010) 3.150 2.694 ( 0.713 1.599 1.528) 2.324 2.781 ( -0.966 -0.727 1.201) 1.704 2.849 ( -2.358 0.010 0.324) 2.380 2.942 ( -0.473 2.715 -0.363) 2.779 2.974 ( 2.637 -0.573 -0.792) 2.813 3.539 ( 1.827 2.133 2.963) 4.083 3.597 ( -0.982 2.529 -1.172) 2.956 3.716 ( -0.310 -0.044 3.391) 3.405 3.856 ( 1.023 -3.094 -1.457) 3.570 3.935 ( 2.339 5.635 -0.070) 6.101 4.251 ( 0.779 4.564 -0.151) 4.633 5.402 ( 0.332 0.948 0.802) 1.285 5.426 ( 0.112 1.575 -1.742) 2.351 5.476 ( -2.842 1.300 0.999) 3.281 5.509 ( 2.308 0.674 -0.882) 2.561 5.636 ( -1.338 -0.914 4.032) 4.345 5.717 ( 1.066 -2.308 -1.279) 2.846 5.839 ( 2.417 3.220 -1.982) 4.487 6.021 ( 0.500 3.364 0.905) 3.520 6.072 ( -0.526 -1.642 -0.389) 1.767 6.197 ( 2.793 -0.405 1.368) 3.137 6.221 ( -1.713 2.953 -0.485) 3.448 6.558 ( -2.209 -4.296 -0.270) 4.838 6.674 ( 0.285 -1.701 -2.122) 2.734 6.746 ( 0.750 -2.430 -0.983) 2.727 6.795 ( -2.130 -0.138 1.218) 2.457 6.901 ( -0.770 -4.264 1.009) 4.449 7.310 ( 0.193 -1.611 -0.459) 1.686 7.399 ( 0.115 1.258 0.045) 1.264 8.006 ( -0.285 -0.361 -0.764) 0.892 8.243 ( -0.347 -1.162 0.306) 1.251 8.678 ( -0.671 0.354 -0.089) 0.764 8.753 ( 2.650 0.175 1.552) 3.076 8.831 ( -2.373 -1.522 2.193) 3.572 8.995 ( 0.733 0.236 -3.723) 3.802 9.966 ( 0.764 0.398 0.407) 0.953 10.037 ( 0.610 1.772 0.132) 1.879 10.074 ( -1.334 -2.056 -0.629) 2.530 10.165 ( -0.073 1.437 -0.228) 1.457 10.376 ( 0.602 -1.138 0.224) 1.307 10.384 ( -1.022 -1.158 -0.821) 1.749 10.624 ( -0.109 1.474 -1.190) 1.898 10.723 ( 0.127 -2.333 1.151) 2.604 10.789 ( -2.104 -1.390 1.041) 2.728 10.875 ( 2.432 -2.347 -0.913) 3.501 10.964 ( -1.032 2.513 -0.719) 2.810 11.156 ( -0.030 -0.144 0.552) 0.571 ======================= Grid point 87 (43/60) ======================= q-point: (-0.14 -0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.723 ( 0.721 -4.907 -6.071) 7.839 0.890 ( -6.065 -5.512 -1.545) 8.340 1.047 ( -1.830 -3.803 2.243) 4.779 1.094 ( 1.854 -2.892 2.364) 4.170 1.225 ( 1.340 -1.695 -0.842) 2.319 1.273 ( -2.397 -5.689 1.913) 6.463 1.324 ( -1.130 0.836 -0.204) 1.420 1.411 ( 0.082 0.416 0.358) 0.555 1.483 ( -2.270 -3.578 -2.636) 4.990 1.547 ( 0.227 -2.172 -0.014) 2.184 1.580 ( 0.903 -1.435 -0.931) 1.934 1.673 ( -0.331 0.146 0.072) 0.369 1.776 ( -1.770 -0.255 1.702) 2.469 1.813 ( 2.855 -3.487 -0.980) 4.612 1.843 ( -0.201 1.551 -0.111) 1.568 1.909 ( 3.427 -1.365 -3.007) 4.759 1.968 ( 2.783 1.335 0.304) 3.102 2.106 ( 0.111 0.781 -1.794) 1.960 2.331 ( 3.286 1.211 -1.356) 3.756 2.415 ( 2.463 -5.257 -0.693) 5.847 2.435 ( -1.334 4.701 2.650) 5.559 2.509 ( -4.685 -1.235 -0.230) 4.851 2.596 ( 0.259 1.928 1.536) 2.478 2.646 ( 0.584 2.444 -2.503) 3.546 2.716 ( 0.796 1.402 -0.473) 1.680 2.736 ( 0.057 1.037 1.836) 2.110 2.795 ( -3.043 -0.323 -0.514) 3.103 2.808 ( -1.069 -0.860 2.286) 2.666 2.952 ( 0.981 1.965 -1.226) 2.515 2.984 ( 1.511 0.038 -0.393) 1.562 3.554 ( -2.229 2.186 -0.352) 3.142 3.664 ( 3.074 1.916 4.258) 5.590 3.768 ( -1.754 1.011 2.676) 3.355 3.817 ( -0.327 -1.564 -1.379) 2.111 3.987 ( 1.537 5.724 -0.740) 5.973 4.271 ( 1.131 2.906 -1.402) 3.419 5.402 ( 0.226 0.832 -1.049) 1.357 5.428 ( 0.602 -0.096 -0.477) 0.774 5.484 ( -1.296 1.686 2.157) 3.029 5.533 ( 2.143 0.088 0.508) 2.204 5.661 ( -2.451 -0.367 0.203) 2.487 5.718 ( 1.070 -1.249 2.800) 3.247 5.853 ( 1.195 4.291 -1.973) 4.871 6.005 ( -3.603 -2.619 -0.909) 4.546 6.085 ( 3.272 1.603 -0.287) 3.655 6.161 ( 0.169 1.256 -1.785) 2.189 6.321 ( 3.118 5.276 3.667) 7.142 6.503 ( -1.089 -5.349 -0.449) 5.477 6.603 ( -2.816 -3.543 -1.758) 4.855 6.730 ( 2.551 -2.134 -3.288) 4.677 6.768 ( -2.975 -1.429 0.684) 3.370 6.907 ( -1.570 -1.597 3.122) 3.842 7.301 ( 0.086 -1.098 0.126) 1.109 7.405 ( 0.492 0.674 -0.357) 0.908 7.994 ( 0.258 -0.726 -0.280) 0.819 8.232 ( -0.560 -0.728 -0.224) 0.945 8.668 ( -1.406 -0.023 0.226) 1.425 8.803 ( 0.021 2.608 -0.203) 2.616 8.858 ( 2.528 -4.130 4.557) 6.650 8.932 ( -1.213 0.430 -3.414) 3.648 9.979 ( -0.247 1.653 -0.051) 1.672 10.044 ( -0.417 0.410 -0.140) 0.601 10.074 ( 2.354 -1.216 0.963) 2.819 10.160 ( -1.638 0.799 -0.064) 1.824 10.349 ( -0.755 -1.027 -0.984) 1.610 10.382 ( 0.444 -1.634 0.541) 1.777 10.612 ( 0.873 0.040 -1.236) 1.514 10.711 ( -0.976 -0.989 -0.503) 1.477 10.797 ( -1.450 -1.050 2.875) 3.387 10.882 ( 2.121 -0.959 -0.486) 2.378 10.954 ( -1.300 1.868 -0.392) 2.309 11.153 ( 0.333 -0.690 -0.681) 1.025 ======================= Grid point 90 (44/60) ======================= q-point: ( 0.29 -0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.695 ( 12.033 -8.504 0.822) 14.757 0.867 ( 12.560 -5.360 4.033) 14.239 1.119 ( 3.128 -2.637 1.310) 4.296 1.176 ( 2.247 1.562 -3.017) 4.073 1.252 ( 1.095 0.397 -3.374) 3.569 1.326 ( 0.826 2.512 1.514) 3.047 1.353 ( -0.538 -1.649 0.186) 1.744 1.413 ( 1.625 -3.009 1.617) 3.783 1.422 ( 8.631 -3.026 -1.818) 9.325 1.540 ( 1.976 0.596 0.923) 2.261 1.583 ( 0.259 -1.105 0.169) 1.147 1.640 ( 9.935 -2.069 4.887) 11.263 1.679 ( -0.039 -0.317 -0.009) 0.319 1.759 ( 0.805 1.284 3.394) 3.717 1.804 ( 2.813 -0.275 0.686) 2.908 1.943 ( -2.758 -1.112 -2.183) 3.688 1.991 ( 0.065 1.533 -1.137) 1.910 2.045 ( -0.953 0.152 0.033) 0.965 2.292 ( 2.281 0.540 -1.103) 2.590 2.376 ( 1.787 -0.746 1.941) 2.742 2.474 ( -1.921 2.893 -1.706) 3.870 2.567 ( -1.798 -1.701 1.379) 2.833 2.584 ( 0.212 -2.619 -0.390) 2.656 2.643 ( -1.601 1.405 -1.851) 2.822 2.675 ( -2.251 1.329 0.286) 2.629 2.754 ( -0.420 2.483 0.595) 2.588 2.827 ( -1.185 -4.269 0.566) 4.466 2.854 ( -1.166 1.449 -0.289) 1.882 2.895 ( -0.065 0.579 -0.487) 0.760 2.962 ( -0.016 1.729 -0.061) 1.731 3.566 ( -5.690 1.298 -1.367) 5.994 3.722 ( -2.028 0.564 0.585) 2.185 3.742 ( -5.785 5.141 1.343) 7.855 3.874 ( -1.818 -0.748 -2.950) 3.545 4.011 ( -2.693 -0.329 -2.466) 3.666 4.175 ( -0.466 1.481 1.727) 2.323 5.364 ( -0.818 0.451 0.078) 0.937 5.409 ( 1.038 0.109 0.775) 1.300 5.533 ( -0.249 1.880 -1.495) 2.415 5.562 ( -0.846 -0.185 -0.838) 1.205 5.621 ( 0.428 0.505 1.270) 1.432 5.753 ( -4.706 1.653 2.069) 5.400 5.885 ( -1.047 -1.978 -3.075) 3.804 5.984 ( 3.096 -2.130 1.609) 4.088 6.048 ( -3.298 5.487 -1.590) 6.596 6.140 ( -0.940 -2.877 -1.001) 3.188 6.384 ( -2.220 5.093 -2.758) 6.203 6.503 ( 3.007 -4.592 2.747) 6.138 6.562 ( 2.927 -0.691 1.467) 3.346 6.709 ( 2.866 -4.791 0.691) 5.625 6.796 ( 2.112 1.247 -0.049) 2.453 6.983 ( -1.816 0.214 -0.569) 1.915 7.330 ( 1.623 -0.793 -0.875) 2.008 7.372 ( -0.075 0.401 0.809) 0.906 7.996 ( 2.124 -0.674 -0.219) 2.239 8.224 ( 0.141 -0.390 0.659) 0.779 8.700 ( -1.769 -0.719 -0.945) 2.130 8.742 ( -1.784 2.783 1.830) 3.779 8.837 ( 1.295 -0.659 1.482) 2.076 9.054 ( -0.644 -0.319 -4.555) 4.611 9.985 ( -1.329 -0.627 -0.345) 1.509 10.037 ( -1.998 1.457 -0.235) 2.484 10.094 ( 1.703 -0.153 -0.717) 1.854 10.179 ( 0.320 -0.407 -0.425) 0.670 10.337 ( 1.030 -0.880 0.430) 1.421 10.395 ( 1.316 -0.106 0.144) 1.328 10.586 ( 2.503 -0.267 -0.271) 2.532 10.689 ( 0.128 -1.426 1.685) 2.211 10.828 ( -0.831 2.386 0.155) 2.531 10.942 ( 0.321 -1.244 0.665) 1.447 10.961 ( 0.221 -1.648 -4.108) 4.432 11.087 ( 0.868 0.807 2.969) 3.196 ======================= Grid point 91 (45/60) ======================= q-point: ( 0.43 -0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.780 ( 9.865 -6.023 0.881) 11.592 0.956 ( 5.024 -5.711 -0.156) 7.608 1.118 ( 1.512 -3.663 -1.343) 4.185 1.169 ( 2.411 -0.280 -2.209) 3.282 1.244 ( 2.889 0.448 -0.066) 2.924 1.310 ( -1.482 -1.405 0.104) 2.044 1.377 ( 3.455 -1.250 -1.820) 4.100 1.426 ( 2.115 -0.892 -1.225) 2.602 1.473 ( 2.468 -2.727 3.674) 5.199 1.568 ( 1.045 -1.232 1.076) 1.941 1.587 ( 1.071 -1.245 0.411) 1.693 1.665 ( -1.944 -0.406 0.266) 2.004 1.773 ( 1.744 0.251 2.220) 2.834 1.824 ( 0.132 0.291 2.008) 2.034 1.851 ( -2.747 -0.773 -3.431) 4.463 1.882 ( 4.582 -1.551 1.840) 5.175 1.968 ( 0.067 4.176 -1.755) 4.530 2.085 ( 2.877 0.356 2.330) 3.719 2.313 ( 1.715 3.297 -0.464) 3.745 2.396 ( -4.264 1.546 0.084) 4.536 2.480 ( 5.728 -1.309 1.629) 6.098 2.535 ( -1.572 -1.710 -2.564) 3.460 2.573 ( -1.008 0.671 0.931) 1.527 2.604 ( -1.723 1.282 -1.135) 2.429 2.671 ( -2.112 0.863 1.260) 2.607 2.749 ( -1.603 2.694 -1.587) 3.514 2.802 ( 0.170 -4.682 0.612) 4.725 2.841 ( -0.473 0.467 -0.776) 1.021 2.911 ( 0.041 1.276 0.895) 1.559 2.974 ( 0.071 1.590 0.264) 1.613 3.509 ( -3.672 0.430 0.295) 3.709 3.679 ( -3.736 3.950 -1.888) 5.756 3.769 ( -2.766 0.993 1.517) 3.307 3.814 ( 0.060 -1.537 -0.491) 1.615 3.938 ( -2.644 0.484 -2.392) 3.598 4.211 ( -0.794 3.736 1.524) 4.113 5.375 ( 0.067 1.153 0.965) 1.505 5.431 ( 1.321 0.432 0.100) 1.393 5.498 ( -1.588 0.421 -2.151) 2.707 5.541 ( -0.765 1.967 -1.400) 2.533 5.650 ( 0.173 -1.830 2.217) 2.880 5.747 ( -4.715 1.582 1.255) 5.129 5.808 ( 0.868 -0.637 -3.561) 3.720 6.015 ( -0.526 -2.570 0.657) 2.704 6.048 ( 0.818 5.731 0.637) 5.824 6.121 ( -1.386 -1.318 1.494) 2.427 6.332 ( -2.514 3.210 -3.466) 5.352 6.555 ( 3.652 -3.222 1.821) 5.199 6.611 ( 2.295 -1.511 1.325) 3.051 6.726 ( 3.144 -3.678 1.737) 5.141 6.806 ( 0.776 -0.882 -1.463) 1.876 6.951 ( -0.922 -1.641 -0.896) 2.085 7.322 ( 0.710 -1.215 -0.829) 1.633 7.388 ( -0.194 1.264 0.649) 1.434 8.007 ( 1.369 -0.216 -0.451) 1.457 8.234 ( 0.446 -1.005 0.728) 1.319 8.672 ( -0.701 -0.860 -0.366) 1.169 8.761 ( -2.119 2.283 0.893) 3.240 8.871 ( -0.843 -1.530 3.019) 3.488 8.981 ( 2.250 0.239 -5.023) 5.509 9.964 ( -1.194 -0.630 0.009) 1.350 10.028 ( -0.915 1.306 0.013) 1.595 10.110 ( 2.600 0.850 -0.490) 2.779 10.158 ( -1.234 -0.995 -1.003) 1.876 10.350 ( 0.827 -0.963 0.545) 1.381 10.406 ( 0.954 -0.291 -0.317) 1.047 10.607 ( 1.652 0.968 -0.102) 1.917 10.705 ( -0.085 -1.807 1.585) 2.405 10.841 ( -0.538 0.073 0.175) 0.570 10.891 ( 0.014 -1.873 -2.585) 3.192 10.944 ( 0.523 0.427 -0.345) 0.758 11.138 ( 0.390 0.549 1.861) 1.979 ======================= Grid point 92 (46/60) ======================= q-point: (-0.43 -0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.814 ( 2.366 -6.306 -2.534) 7.196 0.948 ( 4.982 -3.476 -0.167) 6.077 1.100 ( 1.639 -3.457 -0.994) 3.953 1.135 ( -0.609 -2.501 -1.827) 3.157 1.245 ( -0.184 -1.057 -1.121) 1.552 1.334 ( 2.336 -0.904 -0.396) 2.536 1.351 ( 0.075 -3.407 0.283) 3.420 1.434 ( 4.178 -1.525 -0.912) 4.541 1.500 ( -1.174 -2.805 0.229) 3.050 1.580 ( -0.284 -1.183 0.069) 1.219 1.589 ( 0.980 -3.001 0.496) 3.196 1.673 ( -0.151 0.622 2.548) 2.627 1.755 ( -1.212 -2.027 -2.696) 3.584 1.806 ( -2.037 -1.444 0.094) 2.499 1.838 ( 2.915 -0.171 -0.158) 2.924 1.889 ( -3.283 -2.348 2.059) 4.531 1.966 ( -1.246 1.359 -2.855) 3.398 2.128 ( 1.120 1.294 -1.136) 2.054 2.331 ( -1.776 1.747 -2.022) 3.208 2.374 ( 1.071 4.486 1.342) 4.803 2.464 ( -1.630 -2.422 -2.502) 3.845 2.564 ( -1.050 2.579 -0.132) 2.788 2.591 ( 5.988 -0.512 2.968) 6.703 2.618 ( -0.781 1.941 1.634) 2.655 2.678 ( -0.625 0.262 1.085) 1.279 2.716 ( -2.703 2.358 -1.327) 3.824 2.789 ( 0.022 -2.416 0.269) 2.431 2.836 ( 2.985 0.189 -1.321) 3.270 2.930 ( -0.284 1.874 0.619) 1.994 2.979 ( -1.417 0.359 0.047) 1.462 3.519 ( -0.266 1.435 2.866) 3.216 3.642 ( -2.264 5.076 -2.472) 6.083 3.738 ( -1.369 -0.842 0.318) 1.638 3.835 ( 0.779 -3.598 1.382) 3.933 3.916 ( -1.245 5.004 0.817) 5.221 4.247 ( -0.447 4.756 0.431) 4.797 5.399 ( 0.031 0.809 0.897) 1.208 5.430 ( -0.456 1.733 -2.114) 2.771 5.468 ( 1.065 -0.187 -0.409) 1.156 5.530 ( -1.557 3.009 -0.114) 3.390 5.670 ( 0.660 -3.129 1.543) 3.551 5.711 ( -2.331 0.454 -0.207) 2.383 5.803 ( 0.305 2.232 0.203) 2.262 5.993 ( -0.158 -0.315 -0.892) 0.959 6.117 ( -0.682 4.256 0.701) 4.367 6.132 ( 1.494 -2.806 2.991) 4.365 6.273 ( -2.363 3.126 -2.393) 4.592 6.580 ( 2.229 -4.634 -0.099) 5.144 6.627 ( 0.952 -1.269 -0.217) 1.601 6.752 ( -0.368 -3.868 -1.415) 4.135 6.792 ( 2.031 0.301 1.879) 2.783 6.917 ( -0.193 -3.680 -0.526) 3.723 7.306 ( -0.028 -1.714 -0.323) 1.745 7.400 ( -0.175 1.339 0.042) 1.351 8.005 ( 0.335 -0.361 -0.689) 0.847 8.242 ( 0.402 -1.198 0.359) 1.314 8.668 ( 0.875 -0.376 0.315) 1.003 8.755 ( -2.096 0.416 0.397) 2.173 8.886 ( -2.481 -0.723 1.652) 3.067 8.951 ( 3.228 0.008 -2.571) 4.126 9.957 ( -0.242 -0.265 0.459) 0.583 10.033 ( -0.173 1.423 0.245) 1.455 10.113 ( -1.440 -0.620 -1.580) 2.226 10.141 ( 1.752 0.905 0.268) 1.990 10.359 ( 0.674 -1.389 0.565) 1.644 10.398 ( -0.068 -0.843 -0.827) 1.183 10.621 ( 0.385 1.488 -0.708) 1.692 10.719 ( 0.248 -2.210 1.586) 2.731 10.809 ( 0.882 -1.685 -1.965) 2.734 10.866 ( -2.142 -2.180 1.098) 3.247 10.958 ( 1.431 2.474 -0.460) 2.895 11.158 ( -0.134 -0.099 0.316) 0.357 ======================= Grid point 93 (47/60) ======================= q-point: (-0.29 -0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.701 ( 0.285 -7.711 -6.078) 9.822 1.017 ( 5.012 -1.853 2.804) 6.035 1.035 ( -3.067 -5.292 -5.060) 7.938 1.091 ( -2.165 -3.522 1.308) 4.336 1.199 ( 1.368 -3.918 -2.751) 4.979 1.310 ( -0.705 -1.971 0.413) 2.134 1.355 ( -1.338 -0.491 0.703) 1.589 1.407 ( -1.853 -3.335 -2.182) 4.395 1.497 ( 4.193 -2.019 -0.270) 4.662 1.551 ( -1.971 -1.915 -3.216) 4.231 1.567 ( -1.040 -3.255 0.350) 3.435 1.666 ( 0.516 -2.159 -0.565) 2.290 1.754 ( -0.118 -6.866 -2.169) 7.202 1.772 ( 2.628 -1.021 0.284) 2.833 1.855 ( 0.003 1.333 -0.809) 1.560 1.864 ( 0.088 -1.287 1.786) 2.203 1.928 ( -0.973 0.796 0.722) 1.449 2.108 ( 0.457 2.051 -2.925) 3.602 2.294 ( -0.168 0.604 -1.757) 1.865 2.399 ( -0.613 -3.523 -1.643) 3.935 2.445 ( 0.620 5.515 1.482) 5.745 2.582 ( -0.374 0.749 0.946) 1.263 2.607 ( -1.569 -0.196 -0.154) 1.589 2.659 ( -2.351 2.538 -1.535) 3.785 2.681 ( 1.772 0.878 1.557) 2.517 2.732 ( 0.259 3.115 1.566) 3.496 2.797 ( 1.143 -1.193 1.767) 2.419 2.853 ( 2.292 1.334 -1.223) 2.920 2.944 ( -1.774 -2.188 -0.239) 2.827 2.955 ( 0.136 3.164 -0.480) 3.203 3.605 ( 2.407 2.334 4.462) 5.581 3.612 ( -2.647 4.297 -0.862) 5.120 3.762 ( 2.444 1.295 1.022) 2.948 3.835 ( -2.230 -1.280 2.009) 3.263 3.966 ( 0.391 4.116 1.356) 4.352 4.266 ( -0.415 4.606 -1.298) 4.803 5.401 ( -0.438 1.779 -1.436) 2.328 5.417 ( 0.523 0.645 0.029) 0.831 5.486 ( 2.131 0.481 0.218) 2.196 5.534 ( -2.467 2.164 0.983) 3.426 5.665 ( 1.744 -2.042 -1.457) 3.055 5.732 ( -1.643 0.644 4.604) 4.931 5.826 ( -0.135 2.356 0.548) 2.422 5.991 ( 3.181 0.334 -1.404) 3.493 6.097 ( -3.909 0.339 -0.426) 3.947 6.162 ( 1.413 -1.983 -1.025) 2.642 6.289 ( -0.103 5.812 2.760) 6.435 6.536 ( -1.385 -6.345 -1.335) 6.630 6.616 ( 1.083 -0.532 -1.877) 2.231 6.701 ( 0.017 -4.723 -0.680) 4.772 6.810 ( -0.401 -1.110 -1.618) 2.003 6.918 ( 0.434 -1.949 3.167) 3.744 7.294 ( 0.117 -2.096 0.247) 2.114 7.402 ( -0.117 0.997 -0.576) 1.157 7.991 ( -0.016 -0.969 -0.707) 1.200 8.239 ( 0.010 -0.824 -0.159) 0.840 8.689 ( 0.451 0.495 0.707) 0.974 8.754 ( 0.906 -0.345 1.099) 1.466 8.870 ( -0.780 -0.585 -0.796) 1.258 8.946 ( -0.652 -1.268 0.310) 1.459 9.970 ( 0.727 0.282 0.792) 1.111 10.047 ( 0.235 1.207 0.377) 1.286 10.073 ( -1.856 -0.187 -0.691) 1.990 10.166 ( 1.178 0.958 0.089) 1.521 10.365 ( 0.751 -2.103 0.394) 2.268 10.369 ( -0.986 -1.283 -1.014) 1.910 10.606 ( -0.266 0.223 -1.741) 1.776 10.727 ( -0.300 -1.489 0.448) 1.584 10.805 ( 2.086 -0.232 0.139) 2.104 10.853 ( -1.704 -2.237 1.950) 3.422 10.976 ( 0.185 2.281 -0.496) 2.341 11.147 ( 0.003 -0.853 -1.117) 1.405 ======================= Grid point 94 (48/60) ======================= q-point: (-0.14 -0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.564 ( 2.211 -9.746 -5.420) 11.369 0.809 ( -5.123 -12.345 -8.467) 15.822 1.075 ( -0.334 -4.133 0.576) 4.186 1.108 ( 2.856 -0.588 3.919) 4.885 1.188 ( 1.960 -2.318 2.080) 3.680 1.313 ( -0.188 -3.149 1.395) 3.449 1.326 ( 5.220 -6.870 -4.167) 9.582 1.362 ( -0.061 1.110 -0.252) 1.140 1.431 ( -2.400 -2.195 -3.837) 5.030 1.524 ( 0.604 -3.258 -0.249) 3.323 1.553 ( 0.579 -1.057 0.315) 1.246 1.635 ( 2.614 -8.248 -5.458) 10.230 1.675 ( 1.782 -0.676 0.191) 1.916 1.775 ( -0.321 -0.226 -0.885) 0.968 1.854 ( 1.102 2.360 -2.185) 3.400 1.911 ( -2.437 0.780 3.525) 4.356 1.966 ( 2.329 -0.064 2.358) 3.315 2.075 ( -0.286 1.635 -2.503) 3.003 2.282 ( 2.311 -0.082 -1.243) 2.625 2.356 ( 0.472 -3.964 -0.997) 4.114 2.498 ( 0.522 3.494 1.152) 3.716 2.559 ( -2.746 -0.284 0.629) 2.831 2.613 ( -0.773 1.423 -1.082) 1.948 2.647 ( -0.502 2.695 0.670) 2.822 2.702 ( 0.596 0.304 -0.671) 0.947 2.767 ( 0.671 1.276 0.831) 1.664 2.835 ( -4.474 0.824 -0.384) 4.566 2.845 ( 0.655 0.655 2.270) 2.452 2.913 ( 1.474 0.035 -1.391) 2.027 2.975 ( 0.727 1.420 -0.191) 1.607 3.614 ( -2.633 5.065 1.360) 5.868 3.719 ( 1.591 1.393 3.582) 4.160 3.808 ( 1.034 1.596 1.245) 2.273 3.845 ( -2.639 1.886 2.558) 4.131 4.005 ( 0.232 2.881 0.471) 2.929 4.248 ( -0.293 2.929 -3.262) 4.394 5.389 ( -0.298 1.616 -0.944) 1.895 5.419 ( -0.004 0.261 -0.629) 0.681 5.524 ( 2.102 0.731 0.994) 2.437 5.540 ( -1.085 -0.039 1.658) 1.982 5.649 ( 0.604 0.670 -1.424) 1.686 5.802 ( -2.807 -1.133 5.417) 6.206 5.842 ( 1.441 4.221 -1.112) 4.597 5.975 ( -0.937 -2.635 -2.453) 3.720 6.085 ( 1.377 2.811 1.022) 3.292 6.138 ( -0.257 -0.376 -1.113) 1.203 6.387 ( 2.404 4.923 3.457) 6.479 6.459 ( -0.595 -6.406 -1.620) 6.634 6.583 ( -0.767 -0.435 -1.685) 1.901 6.661 ( -1.641 -4.496 -1.154) 4.924 6.768 ( 0.672 -3.100 -0.381) 3.194 6.966 ( -0.563 0.324 2.866) 2.939 7.293 ( 0.617 -1.921 0.673) 2.127 7.393 ( 0.237 0.409 -1.095) 1.193 7.976 ( 0.479 -1.358 -0.408) 1.497 8.229 ( -0.366 -0.250 -0.404) 0.599 8.695 ( -1.627 0.531 0.905) 1.936 8.799 ( 2.318 2.412 -0.449) 3.375 8.847 ( 1.423 -2.059 -1.219) 2.784 8.944 ( -1.698 -3.188 4.406) 5.697 9.993 ( 0.225 1.322 0.516) 1.436 10.053 ( -0.695 -1.564 0.759) 1.873 10.068 ( 0.659 2.338 0.291) 2.446 10.174 ( -0.455 0.138 -0.089) 0.484 10.331 ( -0.534 -1.507 -0.953) 1.862 10.372 ( 0.854 -1.916 0.596) 2.181 10.576 ( 0.650 -1.002 -1.597) 1.994 10.707 ( -1.140 -0.269 -1.147) 1.640 10.841 ( 2.074 0.804 0.949) 2.418 10.870 ( -0.864 -2.082 3.240) 3.947 10.969 ( -1.225 1.801 -0.891) 2.354 11.118 ( 0.730 -1.381 -2.097) 2.615 ======================= Grid point 118 (49/60) ======================= q-point: ( 0.29 0.29 -0.71) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.049 ( -0.000 0.000 2.999) 2.999 1.049 ( -0.000 0.000 2.999) 2.999 1.070 ( -0.000 0.000 3.074) 3.074 1.285 ( -0.000 0.000 4.469) 4.469 1.285 ( -0.000 0.000 4.469) 4.469 1.295 ( -0.000 0.000 1.073) 1.073 1.365 ( 0.000 -0.000 -1.416) 1.416 1.365 ( 0.000 -0.000 -1.416) 1.416 1.474 ( 0.000 -0.000 -1.582) 1.582 1.555 ( -0.000 0.000 0.943) 0.943 1.555 ( -0.000 0.000 0.943) 0.943 1.681 ( 0.000 -0.000 -0.801) 0.801 1.681 ( 0.000 -0.000 -0.801) 0.801 1.722 ( -0.000 0.000 3.889) 3.889 1.869 ( -0.000 0.000 6.822) 6.822 1.900 ( -0.000 -0.000 -0.000) 0.000 1.900 ( 0.000 0.000 -0.000) 0.000 2.238 ( 0.000 -0.000 -2.645) 2.645 2.353 ( 0.000 -0.000 -1.418) 1.418 2.353 ( 0.000 -0.000 -1.418) 1.418 2.515 ( 0.000 -0.000 -4.295) 4.295 2.596 ( -0.000 0.000 1.736) 1.736 2.596 ( -0.000 0.000 1.736) 1.736 2.655 ( -0.000 0.000 0.436) 0.436 2.743 ( 0.000 -0.000 -0.400) 0.400 2.743 ( 0.000 -0.000 -0.400) 0.400 2.745 ( 0.000 -0.000 -0.198) 0.198 2.854 ( 0.000 -0.000 -0.515) 0.515 2.854 ( 0.000 -0.000 -0.515) 0.515 2.985 ( 0.000 -0.000 -3.257) 3.257 3.573 ( 0.000 -0.000 -2.823) 2.823 3.573 ( 0.000 -0.000 -2.823) 2.823 3.745 ( -0.000 0.000 4.657) 4.657 3.799 ( 0.000 -0.000 -1.512) 1.512 3.799 ( 0.000 -0.000 -1.512) 1.512 4.286 ( 0.000 -0.000 -4.291) 4.291 5.433 ( 0.000 -0.000 -1.286) 1.286 5.433 ( 0.000 -0.000 -1.286) 1.286 5.558 ( 0.000 -0.000 -1.179) 1.179 5.558 ( 0.000 -0.000 -1.179) 1.179 5.613 ( -0.000 0.000 1.013) 1.013 5.613 ( -0.000 0.000 1.013) 1.013 5.739 ( -0.000 0.000 2.019) 2.019 5.931 ( 0.000 -0.000 -1.393) 1.393 6.160 ( -0.000 0.000 1.327) 1.327 6.160 ( -0.000 0.000 1.327) 1.327 6.417 ( 0.000 -0.000 -10.415) 10.415 6.584 ( -0.000 0.000 2.682) 2.682 6.584 ( -0.000 0.000 2.682) 2.682 6.725 ( -0.000 0.000 5.515) 5.515 6.827 ( -0.000 0.000 1.133) 1.133 6.827 ( -0.000 0.000 1.133) 1.133 7.267 ( -0.000 0.000 1.655) 1.655 7.434 ( 0.000 -0.000 -0.754) 0.754 8.067 ( -0.000 0.000 1.336) 1.336 8.206 ( 0.000 -0.000 -0.106) 0.106 8.651 ( 0.000 -0.000 -0.035) 0.035 8.651 ( 0.000 0.000 -0.035) 0.035 8.956 ( 0.000 0.000 0.230) 0.230 8.956 ( 0.000 0.000 0.230) 0.230 9.982 ( 0.000 0.000 0.027) 0.027 9.982 ( -0.000 -0.000 0.027) 0.027 10.194 ( 0.000 -0.000 -0.242) 0.242 10.194 ( 0.000 -0.000 -0.242) 0.242 10.332 ( -0.000 0.000 1.275) 1.275 10.381 ( -0.000 0.000 0.724) 0.724 10.673 ( 0.000 -0.000 -1.342) 1.342 10.716 ( 0.000 0.000 0.020) 0.020 10.716 ( 0.000 0.000 0.020) 0.020 10.866 ( -0.000 0.000 5.773) 5.773 11.078 ( 0.000 -0.000 -1.438) 1.438 11.078 ( 0.000 -0.000 -1.438) 1.438 ======================= Grid point 121 (50/60) ======================= q-point: (-0.57 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.054 ( -7.958 0.659 3.464) 8.705 1.077 ( -2.452 -4.041 2.639) 5.414 1.129 ( 0.796 -1.719 4.060) 4.480 1.269 ( -1.547 -4.040 -0.581) 4.365 1.295 ( -2.745 -0.625 -1.176) 3.051 1.309 ( -0.022 -1.115 -0.032) 1.115 1.369 ( -0.428 1.411 -0.087) 1.477 1.411 ( 1.705 3.288 3.610) 5.172 1.476 ( 2.730 -0.197 0.615) 2.805 1.561 ( -1.207 -0.569 0.896) 1.607 1.574 ( 0.364 0.347 0.927) 1.055 1.687 ( -1.291 1.015 2.257) 2.792 1.690 ( -0.315 -0.144 1.147) 1.198 1.770 ( 0.569 -1.542 0.685) 1.781 1.879 ( 0.447 -0.877 -0.824) 1.284 1.911 ( 2.242 1.924 0.136) 2.958 1.982 ( 1.339 1.086 3.459) 3.865 2.138 ( -6.730 -2.962 -3.488) 8.138 2.324 ( 1.783 -1.250 -2.004) 2.959 2.351 ( 1.638 3.140 -2.364) 4.258 2.462 ( 1.193 0.629 -2.857) 3.159 2.582 ( -3.595 -2.035 1.560) 4.416 2.626 ( -0.509 0.622 0.957) 1.250 2.651 ( 0.006 0.292 -0.813) 0.864 2.704 ( -1.954 -2.634 0.576) 3.330 2.712 ( -2.525 -1.775 -1.865) 3.606 2.784 ( 3.029 1.171 0.394) 3.271 2.852 ( -0.279 3.850 1.401) 4.107 2.877 ( 3.417 -0.729 -1.396) 3.763 2.930 ( 0.092 -0.221 -2.967) 2.977 3.523 ( -0.005 -0.129 -2.048) 2.052 3.557 ( 2.016 0.882 -1.326) 2.569 3.715 ( -4.615 -1.103 1.216) 4.898 3.819 ( 4.513 -0.436 -1.502) 4.777 3.878 ( 4.240 4.261 2.888) 6.669 4.209 ( -0.517 -0.256 -4.437) 4.474 5.388 ( -1.469 -0.859 -1.251) 2.112 5.430 ( 0.640 0.323 -0.945) 1.186 5.524 ( -0.372 0.256 -1.639) 1.700 5.542 ( 1.305 0.388 -1.700) 2.178 5.620 ( -1.310 -2.257 1.844) 3.195 5.666 ( -0.376 2.325 3.069) 3.869 5.798 ( 3.556 0.845 2.537) 4.449 5.915 ( 2.290 1.115 -2.876) 3.842 6.125 ( -4.398 -2.827 0.873) 5.300 6.220 ( 0.382 3.240 -0.030) 3.263 6.262 ( 3.610 -0.623 -7.912) 8.719 6.583 ( -4.096 -0.656 2.949) 5.089 6.651 ( 1.361 -0.400 2.146) 2.572 6.774 ( -4.158 -3.100 3.328) 6.162 6.839 ( -0.416 -0.353 0.165) 0.570 6.873 ( 3.309 2.503 2.376) 4.781 7.303 ( 0.994 0.498 1.669) 2.005 7.413 ( -0.678 -0.324 -1.310) 1.510 8.067 ( -1.114 -0.654 -0.368) 1.343 8.216 ( -0.047 -0.032 1.214) 1.215 8.650 ( 0.483 -0.040 0.553) 0.735 8.669 ( 1.320 1.174 -0.061) 1.768 8.907 ( -3.166 -2.177 -0.107) 3.844 9.006 ( 3.269 2.169 -0.225) 3.930 9.981 ( 0.657 -0.623 0.139) 0.916 9.989 ( 0.080 1.024 -0.145) 1.038 10.162 ( -2.171 -0.792 -0.638) 2.398 10.198 ( 0.534 -0.201 -0.781) 0.967 10.351 ( -0.064 -0.047 0.939) 0.943 10.394 ( 0.184 0.221 0.683) 0.741 10.644 ( -0.279 -0.536 -1.754) 1.855 10.713 ( -1.877 0.665 1.395) 2.432 10.742 ( 2.160 -0.368 0.821) 2.339 10.959 ( -0.488 0.478 5.075) 5.121 11.035 ( -0.333 -1.617 -1.294) 2.098 11.057 ( 0.028 0.883 -2.664) 2.806 ======================= Grid point 122 (51/60) ======================= q-point: (-0.43 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.992 ( -13.496 -1.715 1.673) 13.707 1.043 ( -5.812 -4.704 3.063) 8.080 1.169 ( -0.888 -2.164 0.988) 2.539 1.206 ( -2.211 -4.664 -1.371) 5.341 1.235 ( 0.995 -2.363 -2.000) 3.251 1.315 ( -1.266 1.349 1.140) 2.173 1.373 ( -0.629 -0.910 0.873) 1.409 1.477 ( -1.646 1.401 3.163) 3.831 1.509 ( -0.190 0.239 0.355) 0.468 1.551 ( -0.769 -2.777 0.124) 2.884 1.592 ( -0.084 1.289 0.767) 1.502 1.690 ( -1.423 1.771 -0.276) 2.288 1.702 ( -2.728 -2.385 2.296) 4.290 1.764 ( 0.821 -3.869 0.891) 4.054 1.893 ( 2.101 0.578 0.573) 2.254 1.929 ( -0.401 2.943 -1.739) 3.442 1.992 ( -5.746 -2.152 -1.021) 6.221 2.043 ( -0.972 -1.141 1.976) 2.480 2.302 ( 0.625 -0.473 -2.092) 2.234 2.353 ( 2.180 2.047 -0.836) 3.105 2.450 ( 1.458 -0.885 -1.178) 2.073 2.578 ( -1.395 1.339 1.825) 2.658 2.611 ( 0.250 0.254 -2.090) 2.120 2.638 ( -1.424 -0.608 -2.474) 2.919 2.659 ( -1.494 1.427 1.140) 2.359 2.696 ( 1.590 -2.125 0.349) 2.677 2.814 ( 2.133 -0.180 -0.383) 2.174 2.869 ( 0.020 -0.986 -0.680) 1.198 2.893 ( -0.303 2.887 -0.197) 2.910 2.918 ( 2.161 0.340 0.664) 2.286 3.503 ( 1.829 1.267 -1.478) 2.671 3.601 ( 5.352 2.306 0.029) 5.828 3.702 ( -0.358 -1.078 0.850) 1.418 3.837 ( 3.010 0.928 -1.294) 3.405 3.971 ( 2.931 3.430 0.102) 4.513 4.151 ( 0.549 0.701 -1.924) 2.120 5.360 ( -0.446 -0.132 -0.422) 0.628 5.422 ( -0.541 -0.475 -0.060) 0.722 5.498 ( 1.019 -0.367 -1.895) 2.183 5.539 ( 1.908 1.343 -1.819) 2.958 5.627 ( -0.863 -2.674 2.584) 3.817 5.719 ( -0.709 2.968 2.296) 3.818 5.872 ( 2.016 1.798 -2.019) 3.373 5.903 ( 6.298 1.265 -1.650) 6.633 6.073 ( -3.894 -2.020 0.675) 4.438 6.169 ( -0.397 2.687 -2.837) 3.928 6.282 ( 3.780 -0.755 -0.130) 3.857 6.587 ( -3.128 -0.423 2.673) 4.136 6.657 ( -4.470 -0.976 0.776) 4.641 6.767 ( -0.990 -3.825 2.747) 4.813 6.818 ( -2.196 0.180 -0.871) 2.369 6.949 ( 2.088 0.871 1.477) 2.701 7.338 ( 0.696 0.153 0.907) 1.154 7.380 ( -0.955 -0.213 -1.125) 1.491 8.035 ( -1.745 -0.960 -0.806) 2.148 8.234 ( -0.515 -0.299 1.366) 1.491 8.678 ( 2.243 -0.006 0.560) 2.312 8.688 ( 1.040 2.041 0.210) 2.301 8.868 ( -1.804 -2.874 0.540) 3.436 9.034 ( 1.685 2.605 -1.713) 3.544 9.985 ( 0.528 -0.656 -0.167) 0.858 9.998 ( 0.783 1.539 -0.061) 1.728 10.123 ( -1.776 -0.900 -0.874) 2.174 10.184 ( 0.142 -0.439 -1.005) 1.106 10.359 ( -0.676 0.098 0.696) 0.975 10.405 ( -0.220 -0.231 0.459) 0.559 10.610 ( -0.707 -0.593 -1.201) 1.514 10.727 ( -2.108 1.048 2.067) 3.133 10.775 ( 2.266 -1.684 1.050) 3.012 10.973 ( -1.709 0.440 -0.811) 1.942 10.995 ( -1.103 -0.458 -3.269) 3.481 11.070 ( 1.156 -0.137 3.308) 3.507 ======================= Grid point 123 (52/60) ======================= q-point: (-0.29 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.814 ( -14.799 -5.760 -0.307) 15.883 1.022 ( -6.740 -2.008 5.023) 8.642 1.098 ( -0.759 -5.163 -3.140) 6.091 1.160 ( -3.380 -0.774 -1.152) 3.654 1.209 ( -0.813 -3.455 0.711) 3.620 1.340 ( -0.224 1.404 1.381) 1.982 1.353 ( -1.741 -1.958 -0.657) 2.701 1.454 ( -5.974 0.270 -0.393) 5.993 1.518 ( -4.032 0.397 3.395) 5.286 1.525 ( 0.228 -4.679 0.523) 4.713 1.600 ( -1.663 -0.021 0.179) 1.672 1.682 ( -2.223 -0.784 0.657) 2.447 1.740 ( 3.363 0.333 2.635) 4.285 1.777 ( 0.381 -3.256 2.917) 4.388 1.853 ( -8.103 -4.461 1.848) 9.433 1.909 ( 0.820 2.894 -4.237) 5.196 1.953 ( 0.009 2.257 -1.762) 2.863 2.059 ( -0.317 -1.507 2.287) 2.757 2.276 ( -0.181 0.161 -0.459) 0.519 2.396 ( 3.767 1.489 0.107) 4.052 2.429 ( -1.118 -2.702 -0.116) 2.926 2.585 ( 2.224 0.252 -2.123) 3.085 2.602 ( -0.249 2.135 0.550) 2.219 2.622 ( -1.472 3.982 -0.069) 4.246 2.671 ( 0.754 0.516 0.841) 1.242 2.719 ( 3.016 0.098 -0.672) 3.091 2.815 ( 2.244 -3.204 -0.689) 3.972 2.850 ( -1.134 -0.467 -0.258) 1.253 2.912 ( 1.646 1.650 0.370) 2.360 2.949 ( -0.425 1.193 0.813) 1.505 3.538 ( 3.758 2.960 0.379) 4.799 3.642 ( 5.007 1.022 -4.113) 6.560 3.731 ( 2.758 -1.609 2.145) 3.847 3.852 ( 1.042 2.942 -1.113) 3.313 3.969 ( 0.915 1.496 -3.140) 3.596 4.186 ( 3.164 2.727 1.569) 4.462 5.365 ( 0.695 0.737 0.655) 1.207 5.415 ( -0.038 -0.499 0.036) 0.501 5.485 ( 1.752 -0.942 -1.025) 2.237 5.534 ( 1.217 1.323 -1.713) 2.483 5.651 ( -0.359 -2.033 2.491) 3.235 5.760 ( 1.387 1.397 0.394) 2.008 5.832 ( 1.476 3.963 -5.417) 6.872 5.960 ( 3.104 -0.848 0.597) 3.272 6.065 ( -1.138 0.682 2.295) 2.651 6.162 ( -0.773 1.766 0.379) 1.965 6.293 ( 3.048 -0.913 -2.345) 3.953 6.595 ( -5.445 0.381 1.467) 5.652 6.599 ( -2.695 -3.180 1.555) 4.449 6.760 ( -3.924 -0.873 -0.516) 4.053 6.795 ( -0.134 -1.742 1.551) 2.337 6.965 ( 0.045 -0.649 -0.896) 1.107 7.326 ( -1.444 -0.872 -0.808) 1.871 7.380 ( 0.626 0.551 0.654) 1.060 8.003 ( -1.505 -0.791 -0.200) 1.712 8.242 ( -0.850 -0.466 0.826) 1.273 8.690 ( 0.931 0.563 -0.660) 1.272 8.736 ( 2.603 1.344 0.835) 3.046 8.855 ( -0.394 -3.580 1.825) 4.037 9.007 ( -1.604 2.471 -3.705) 4.733 9.980 ( 0.182 -0.243 -0.574) 0.649 10.021 ( 1.688 1.576 0.048) 2.310 10.089 ( -1.481 -0.920 -0.473) 1.807 10.168 ( 0.387 -0.383 -0.812) 0.978 10.364 ( -1.218 0.327 1.000) 1.609 10.396 ( -0.931 -1.103 -0.408) 1.500 10.592 ( -0.713 -0.149 0.318) 0.795 10.740 ( -2.274 0.334 1.496) 2.742 10.798 ( 1.965 -2.448 0.629) 3.201 10.920 ( -2.138 0.543 -3.405) 4.057 10.957 ( 0.221 0.335 -0.368) 0.545 11.124 ( 0.220 -0.258 2.427) 2.451 ======================= Grid point 128 (53/60) ======================= q-point: ( 0.43 -0.57 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.085 ( 1.543 -6.253 1.884) 6.710 1.137 ( 1.319 -2.236 2.342) 3.496 1.187 ( -1.236 -0.468 2.421) 2.759 1.237 ( -1.865 -2.641 -2.435) 4.048 1.260 ( -0.516 -2.341 -2.588) 3.528 1.330 ( 1.322 0.096 1.475) 1.983 1.407 ( -3.876 1.540 2.290) 4.758 1.451 ( 3.716 1.752 2.764) 4.952 1.495 ( -0.666 0.127 1.827) 1.949 1.572 ( -0.830 -0.729 0.691) 1.303 1.588 ( 0.740 0.506 1.108) 1.426 1.708 ( 2.404 -4.536 0.397) 5.149 1.742 ( 0.106 0.435 3.460) 3.489 1.775 ( -3.841 1.040 0.492) 4.010 1.848 ( 0.105 -0.069 -2.525) 2.528 1.886 ( 1.509 4.520 -2.013) 5.173 2.057 ( -0.414 0.389 4.605) 4.640 2.107 ( 1.189 -5.264 -1.955) 5.740 2.285 ( -2.129 0.436 -1.358) 2.562 2.315 ( 1.392 1.839 -2.019) 3.065 2.423 ( -0.003 3.561 -2.515) 4.359 2.593 ( -0.584 -1.935 -1.425) 2.473 2.616 ( 2.360 -0.994 -0.810) 2.686 2.630 ( -1.548 0.105 -0.498) 1.629 2.692 ( -0.012 -2.568 -1.058) 2.778 2.742 ( 1.107 -0.411 -0.304) 1.219 2.766 ( -1.597 -1.403 1.428) 2.561 2.844 ( 0.183 -1.222 0.610) 1.378 2.893 ( 0.822 4.307 0.409) 4.403 2.900 ( -0.630 2.656 -1.164) 2.968 3.489 ( -0.021 -1.052 -1.672) 1.975 3.539 ( -0.067 2.666 -0.772) 2.776 3.750 ( -0.031 -3.747 1.003) 3.879 3.770 ( -0.720 0.937 -0.243) 1.206 3.921 ( 0.719 5.134 0.958) 5.272 4.146 ( 0.079 0.688 -3.286) 3.358 5.372 ( -0.054 -1.376 -0.511) 1.469 5.423 ( 0.023 2.304 -0.602) 2.381 5.496 ( -0.110 0.046 -2.192) 2.195 5.511 ( -0.061 0.978 -1.676) 1.942 5.660 ( -1.833 -4.049 2.907) 5.310 5.712 ( 2.828 -0.246 3.103) 4.206 5.834 ( -1.276 4.027 1.934) 4.646 5.844 ( 0.182 2.834 -6.252) 6.867 6.121 ( -0.287 -0.237 -3.994) 4.012 6.159 ( 1.285 -3.938 1.415) 4.378 6.249 ( -0.947 3.314 0.440) 3.475 6.628 ( 0.523 -3.342 2.628) 4.284 6.676 ( 0.115 -0.193 1.485) 1.502 6.822 ( -1.644 -1.652 -0.215) 2.341 6.833 ( 1.263 0.066 -0.096) 1.268 6.914 ( -0.067 0.527 3.854) 3.890 7.328 ( -0.066 0.967 1.355) 1.666 7.390 ( 0.090 -0.740 -1.465) 1.644 8.055 ( 0.016 -0.681 -1.165) 1.350 8.241 ( -0.003 -0.436 1.737) 1.791 8.656 ( -0.306 0.229 0.441) 0.583 8.672 ( 0.334 1.727 0.249) 1.776 8.903 ( -0.742 -4.303 0.318) 4.378 9.000 ( 0.694 3.889 -0.925) 4.058 9.976 ( -0.237 -0.845 0.060) 0.879 9.993 ( 0.271 1.011 -0.033) 1.047 10.151 ( 0.150 -1.446 -0.892) 1.706 10.178 ( -0.259 0.251 -1.409) 1.455 10.364 ( 0.136 0.061 0.546) 0.566 10.407 ( -0.021 0.226 0.748) 0.782 10.617 ( -0.078 0.641 -1.792) 1.905 10.735 ( 0.985 -1.943 1.828) 2.844 10.770 ( -1.176 1.182 2.326) 2.862 10.992 ( 1.124 -1.936 -1.517) 2.704 11.001 ( -0.588 -0.784 -2.806) 2.972 11.059 ( -0.304 1.885 3.274) 3.791 ======================= Grid point 130 (54/60) ======================= q-point: (-0.43 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.053 ( -2.944 -6.973 -0.579) 7.591 1.118 ( -6.299 -3.769 -1.215) 7.440 1.161 ( -2.439 -3.847 -0.650) 4.601 1.192 ( -0.063 -2.319 -0.334) 2.344 1.210 ( -0.818 -1.409 1.357) 2.120 1.365 ( -0.308 -0.698 1.133) 1.366 1.403 ( -4.429 1.049 2.043) 4.989 1.503 ( 1.011 -5.085 0.603) 5.220 1.528 ( 1.672 1.424 1.730) 2.796 1.577 ( -2.255 0.745 1.640) 2.886 1.613 ( -0.155 0.621 1.091) 1.265 1.671 ( 1.782 -2.217 -2.475) 3.770 1.747 ( -1.474 -0.734 0.715) 1.795 1.774 ( -2.876 -1.818 2.575) 4.267 1.880 ( 1.928 3.704 -3.132) 5.220 1.894 ( 2.895 3.128 0.627) 4.308 2.036 ( -3.827 -3.927 -0.863) 5.551 2.103 ( -3.085 -1.312 3.326) 4.722 2.268 ( 0.510 1.437 -0.888) 1.764 2.319 ( 2.587 1.212 -0.909) 2.998 2.422 ( 1.086 2.878 -1.063) 3.255 2.548 ( 1.231 -0.299 -2.985) 3.242 2.607 ( -0.335 1.584 -1.200) 2.015 2.638 ( 2.379 -0.899 1.049) 2.751 2.654 ( -2.114 0.234 -0.198) 2.136 2.729 ( -1.741 -0.809 -0.174) 1.928 2.774 ( 0.406 -2.598 1.149) 2.870 2.856 ( 1.895 -1.513 0.383) 2.455 2.892 ( -1.589 2.601 -0.392) 3.073 2.945 ( 1.437 3.235 0.760) 3.620 3.478 ( 1.687 0.595 0.023) 1.789 3.552 ( 2.496 3.016 -1.951) 4.374 3.721 ( -1.779 -2.333 1.463) 3.278 3.810 ( 2.580 2.023 0.424) 3.306 3.944 ( 1.498 1.102 -2.307) 2.963 4.136 ( 1.361 3.718 -0.330) 3.973 5.364 ( -0.417 0.035 0.494) 0.647 5.426 ( -0.765 1.035 -0.564) 1.406 5.461 ( 0.365 -0.117 -1.333) 1.387 5.499 ( 1.673 1.374 -1.839) 2.841 5.660 ( -1.133 -4.273 2.535) 5.096 5.758 ( 0.697 1.376 -0.975) 1.825 5.785 ( 1.637 3.657 -3.722) 5.469 5.891 ( 2.247 3.730 1.651) 4.657 6.088 ( -0.359 0.118 -0.474) 0.606 6.167 ( -0.153 -1.973 1.808) 2.680 6.261 ( 0.351 0.116 -0.433) 0.569 6.633 ( -1.794 -2.735 1.452) 3.579 6.697 ( -0.739 -0.353 0.749) 1.109 6.791 ( -1.516 -2.075 0.484) 2.615 6.820 ( -1.156 -0.351 -0.891) 1.501 6.963 ( 0.140 -1.687 1.969) 2.597 7.344 ( -0.342 -0.089 -0.219) 0.416 7.371 ( 0.302 0.268 -0.166) 0.437 8.029 ( -0.757 -0.621 -0.883) 1.319 8.259 ( -0.525 -0.869 1.213) 1.582 8.667 ( 0.745 0.369 0.155) 0.846 8.696 ( 1.176 2.291 0.399) 2.606 8.876 ( -1.529 -3.991 1.321) 4.474 9.010 ( 0.994 2.715 -2.056) 3.548 9.973 ( 0.372 -0.932 0.047) 1.004 10.002 ( 0.357 1.314 -0.044) 1.362 10.121 ( -1.529 -0.889 -0.714) 1.908 10.159 ( 0.590 -0.193 -1.186) 1.338 10.376 ( 0.069 0.232 0.675) 0.717 10.410 ( -0.480 -0.348 -0.155) 0.613 10.600 ( -0.084 1.094 -0.888) 1.412 10.764 ( 0.942 -2.277 2.000) 3.174 10.794 ( -2.267 -0.403 2.208) 3.190 10.943 ( 0.058 -0.373 -2.793) 2.819 10.958 ( -0.120 -0.622 -2.242) 2.330 11.117 ( 0.147 0.863 2.610) 2.753 ======================= Grid point 131 (55/60) ======================= q-point: (-0.29 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.918 ( -11.093 -5.632 -0.379) 12.447 1.011 ( -1.435 -7.148 -1.697) 7.486 1.124 ( -3.016 -2.971 1.635) 4.538 1.157 ( -1.628 -1.479 -0.955) 2.398 1.231 ( 0.061 -2.367 2.278) 3.285 1.349 ( -1.119 -2.366 -0.185) 2.624 1.392 ( -3.696 0.852 0.968) 3.915 1.469 ( 0.147 -6.020 -1.271) 6.155 1.530 ( -4.438 0.951 0.935) 4.634 1.589 ( -0.963 -0.554 1.016) 1.505 1.619 ( -1.109 -1.173 0.373) 1.657 1.687 ( 4.054 -0.274 -0.890) 4.160 1.737 ( -3.791 -0.271 2.182) 4.383 1.800 ( 2.870 -1.160 2.472) 3.961 1.845 ( -0.777 0.879 -2.649) 2.897 1.925 ( 0.261 2.602 -0.813) 2.738 1.963 ( -4.611 -0.973 -1.195) 4.862 2.104 ( -2.124 -1.638 2.506) 3.670 2.283 ( 1.134 2.397 0.462) 2.692 2.348 ( 3.063 1.311 -0.678) 3.400 2.440 ( 0.313 0.175 1.203) 1.255 2.536 ( 2.202 1.174 -0.964) 2.675 2.608 ( 1.155 1.739 -0.585) 2.168 2.648 ( -0.531 0.748 -0.827) 1.235 2.677 ( 1.336 1.075 0.199) 1.726 2.692 ( -0.272 -1.012 -1.168) 1.569 2.780 ( 0.299 -1.846 1.531) 2.416 2.857 ( -1.843 -2.028 0.058) 2.741 2.899 ( 1.868 1.996 0.214) 2.742 2.975 ( 0.301 1.943 -0.111) 1.969 3.532 ( 3.461 1.588 0.867) 3.905 3.554 ( 2.276 3.106 -1.936) 4.310 3.733 ( 0.363 -1.460 1.611) 2.204 3.854 ( 1.090 3.436 0.487) 3.637 3.908 ( 1.139 -0.181 -3.453) 3.640 4.189 ( 3.142 4.143 0.300) 5.208 5.383 ( 0.369 1.101 1.495) 1.893 5.407 ( -0.059 0.413 -1.000) 1.083 5.463 ( 0.599 -0.625 0.362) 0.939 5.503 ( 1.925 2.082 -1.165) 3.066 5.674 ( 0.152 -3.078 2.534) 3.990 5.752 ( -1.482 -0.295 -2.090) 2.580 5.767 ( 3.072 5.279 -2.389) 6.558 5.958 ( 1.746 2.736 1.253) 3.479 6.089 ( 1.065 0.669 -0.052) 1.259 6.194 ( -0.977 -0.729 1.923) 2.277 6.234 ( 0.296 -0.982 -1.913) 2.171 6.615 ( -1.187 -4.008 0.947) 4.286 6.665 ( -4.586 0.208 -0.426) 4.611 6.778 ( -1.945 -1.769 0.316) 2.648 6.800 ( 0.580 -1.027 0.071) 1.182 6.956 ( -1.660 -2.819 0.163) 3.275 7.324 ( -1.008 -0.781 -0.357) 1.324 7.385 ( 0.752 0.888 0.209) 1.182 8.009 ( -0.770 -0.526 -0.120) 0.940 8.258 ( -0.909 -1.058 0.364) 1.441 8.673 ( 0.499 -0.114 -0.298) 0.593 8.735 ( 1.702 2.644 0.228) 3.152 8.875 ( -0.533 -3.277 2.869) 4.388 8.979 ( -0.868 1.334 -3.281) 3.646 9.968 ( -0.186 -0.470 -0.305) 0.590 10.016 ( 1.083 1.389 -0.140) 1.767 10.101 ( -0.858 -0.821 0.741) 1.400 10.147 ( 0.246 -0.015 -0.874) 0.908 10.386 ( -0.420 -0.341 -0.257) 0.599 10.393 ( -0.735 -0.553 0.320) 0.974 10.601 ( 0.353 1.044 0.074) 1.105 10.773 ( -2.140 -2.668 -0.424) 3.446 10.791 ( -0.279 -1.549 2.067) 2.599 10.909 ( -2.190 1.409 -1.527) 3.019 10.932 ( 2.135 -0.680 -0.745) 2.362 11.152 ( 0.157 0.381 1.017) 1.097 ======================= Grid point 136 (56/60) ======================= q-point: ( 0.43 -0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.027 ( 6.209 -9.903 0.950) 11.727 1.096 ( 3.320 -5.043 -0.091) 6.039 1.177 ( 0.641 -1.955 -1.395) 2.486 1.203 ( 2.500 -0.553 -1.961) 3.225 1.241 ( -0.894 0.868 0.278) 1.276 1.333 ( 1.584 -1.045 1.582) 2.471 1.446 ( 4.473 -0.097 2.113) 4.947 1.483 ( 0.499 -3.466 -1.446) 3.789 1.524 ( -2.277 -0.731 4.439) 5.042 1.586 ( 0.555 -0.199 0.854) 1.038 1.609 ( 1.061 1.082 1.458) 2.103 1.654 ( -1.511 -2.216 -1.323) 2.990 1.782 ( 4.601 1.346 2.236) 5.290 1.818 ( -4.649 -0.127 -2.895) 5.478 1.826 ( 0.166 0.355 2.128) 2.164 1.883 ( -1.823 3.640 -1.727) 4.422 2.009 ( 5.227 -5.942 -0.543) 7.932 2.114 ( 2.080 -0.257 2.934) 3.606 2.282 ( 0.682 1.364 -1.714) 2.294 2.320 ( -3.652 1.698 0.090) 4.029 2.432 ( -2.556 5.209 -1.438) 5.978 2.551 ( -1.257 -0.179 -2.917) 3.181 2.596 ( 0.583 -0.692 0.252) 0.939 2.635 ( 2.303 -2.637 0.375) 3.521 2.648 ( -0.300 0.213 -0.375) 0.526 2.710 ( 1.477 -0.751 -0.407) 1.707 2.801 ( -2.075 -0.232 0.544) 2.158 2.866 ( -2.257 -1.543 0.916) 2.884 2.894 ( 2.412 2.278 -0.433) 3.345 2.929 ( -1.084 2.825 0.739) 3.115 3.474 ( -1.419 0.170 -0.216) 1.445 3.561 ( -3.083 4.072 -1.714) 5.388 3.751 ( 1.528 0.422 1.929) 2.497 3.793 ( -2.961 0.235 -0.539) 3.019 3.931 ( -0.890 0.134 -1.931) 2.130 4.132 ( -1.051 3.201 -0.279) 3.380 5.366 ( 0.488 -0.038 0.653) 0.816 5.426 ( 0.592 1.194 -0.689) 1.500 5.468 ( -1.099 0.962 -1.644) 2.199 5.500 ( -1.431 1.143 -1.614) 2.440 5.695 ( -0.627 -3.249 2.565) 4.187 5.721 ( 1.563 -0.543 1.588) 2.293 5.767 ( -1.560 3.600 -5.731) 6.945 5.911 ( -2.920 4.888 0.894) 5.764 6.079 ( 0.837 -0.793 -0.577) 1.289 6.159 ( 0.805 -2.979 2.515) 3.981 6.275 ( -1.258 1.696 -1.047) 2.357 6.638 ( 2.060 -2.455 2.475) 4.049 6.671 ( 1.545 -2.544 0.226) 2.985 6.803 ( 1.045 -1.968 -0.442) 2.272 6.819 ( 1.162 0.260 -0.207) 1.208 6.968 ( -0.443 -0.994 1.918) 2.205 7.346 ( 0.310 -0.097 -0.386) 0.504 7.367 ( -0.202 0.145 0.009) 0.249 8.029 ( 0.793 -0.689 -0.873) 1.366 8.259 ( 0.534 -0.893 1.205) 1.592 8.671 ( -0.833 0.018 0.016) 0.834 8.692 ( -1.094 2.634 0.588) 2.912 8.901 ( 0.080 -2.173 1.706) 2.764 8.985 ( 0.406 1.029 -2.498) 2.732 9.975 ( -0.557 -1.206 -0.025) 1.328 9.997 ( -0.027 1.301 -0.007) 1.302 10.126 ( 1.532 -0.232 -0.396) 1.600 10.159 ( -0.883 -0.345 -1.523) 1.794 10.369 ( 0.322 -0.425 0.678) 0.862 10.413 ( 0.272 0.021 -0.068) 0.281 10.599 ( 0.163 0.958 -0.965) 1.369 10.750 ( 0.450 -2.659 2.389) 3.603 10.822 ( 0.113 1.417 2.189) 2.610 10.930 ( 0.730 -1.729 -3.296) 3.793 10.956 ( 0.162 -0.811 -1.846) 2.023 11.121 ( -0.330 1.170 2.390) 2.682 ======================= Grid point 137 (57/60) ======================= q-point: (-0.43 -0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.993 ( -0.437 -10.870 -1.188) 10.943 1.094 ( 4.879 -5.806 -0.068) 7.584 1.143 ( -3.321 -3.078 -0.379) 4.544 1.176 ( -0.151 -1.937 -1.206) 2.286 1.241 ( -1.285 0.331 0.696) 1.498 1.366 ( 0.370 -1.249 0.467) 1.384 1.424 ( 0.151 -5.050 -1.163) 5.184 1.499 ( -1.725 -3.185 0.292) 3.634 1.557 ( 3.083 -0.478 1.121) 3.316 1.593 ( -0.913 -0.220 1.161) 1.493 1.627 ( 0.105 1.769 0.679) 1.898 1.632 ( -0.535 -0.559 0.774) 1.095 1.771 ( -0.374 -0.322 -0.382) 0.624 1.805 ( -2.278 -0.274 -1.015) 2.509 1.864 ( 0.590 2.696 0.530) 2.810 1.879 ( 1.958 0.131 -0.382) 1.999 1.995 ( 0.805 -5.539 -1.043) 5.694 2.144 ( -0.136 -1.796 0.121) 1.805 2.271 ( -0.593 2.301 -1.072) 2.606 2.319 ( -0.015 2.706 1.109) 2.924 2.430 ( -0.547 4.397 -0.578) 4.468 2.512 ( -0.135 1.365 -0.587) 1.491 2.605 ( 0.060 1.546 -1.059) 1.874 2.627 ( 0.311 1.656 0.431) 1.739 2.668 ( 1.015 -2.031 1.270) 2.602 2.701 ( -0.714 -2.472 -1.034) 2.773 2.802 ( 0.048 -0.492 0.935) 1.058 2.854 ( -0.748 -0.345 0.776) 1.132 2.908 ( 0.483 1.491 -1.068) 1.897 2.951 ( 0.174 1.895 0.331) 1.932 3.486 ( 0.537 1.891 1.950) 2.768 3.537 ( -0.787 4.259 -2.078) 4.803 3.747 ( -1.282 -1.698 0.825) 2.281 3.822 ( 0.894 4.161 0.895) 4.349 3.895 ( 0.449 -1.768 -1.250) 2.211 4.152 ( 0.169 5.034 -0.108) 5.038 5.384 ( -0.236 0.452 1.168) 1.274 5.410 ( 0.182 0.316 -2.249) 2.279 5.464 ( -0.292 1.865 0.845) 2.068 5.474 ( -0.012 1.295 -1.020) 1.648 5.683 ( -1.701 -0.598 1.216) 2.175 5.726 ( 0.888 2.134 -1.574) 2.796 5.760 ( 1.279 -0.746 -0.293) 1.510 5.931 ( -0.387 5.287 0.343) 5.312 6.081 ( 0.281 0.163 -0.067) 0.332 6.196 ( 0.467 -2.377 3.300) 4.094 6.244 ( -0.704 -0.406 -2.112) 2.263 6.651 ( -1.933 -3.291 0.893) 3.920 6.678 ( 2.816 -1.962 -0.627) 3.489 6.798 ( -0.997 -1.311 0.128) 1.653 6.808 ( 0.503 -0.895 -0.608) 1.193 6.977 ( -0.284 -3.003 0.967) 3.168 7.334 ( 0.052 -1.028 -0.456) 1.126 7.375 ( 0.010 1.105 0.206) 1.124 8.017 ( 0.027 -0.664 -0.466) 0.811 8.268 ( 0.016 -1.295 0.422) 1.362 8.670 ( 0.037 0.445 0.167) 0.477 8.708 ( -0.020 2.737 0.204) 2.744 8.902 ( -1.780 -2.829 2.097) 3.946 8.970 ( 1.704 0.793 -2.394) 3.043 9.969 ( 0.058 -0.900 0.341) 0.964 10.005 ( 0.131 1.360 -0.159) 1.376 10.121 ( -1.205 -1.297 -0.880) 1.977 10.138 ( 0.951 0.684 0.013) 1.172 10.383 ( 0.430 -0.400 0.702) 0.916 10.405 ( -0.340 -0.339 -0.737) 0.880 10.596 ( 0.065 1.420 -0.505) 1.508 10.776 ( 0.428 -3.348 2.224) 4.042 10.834 ( -1.459 -1.216 -0.303) 1.923 10.894 ( 0.921 -1.406 -0.808) 1.864 10.931 ( 0.116 1.385 -1.101) 1.773 11.150 ( -0.093 0.764 0.732) 1.062 ======================= Grid point 138 (58/60) ======================= q-point: (-0.29 -0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.889 ( -1.541 -12.217 -1.501) 12.405 1.045 ( -7.490 -3.556 -0.028) 8.292 1.135 ( -1.008 -3.304 -0.094) 3.455 1.136 ( 2.874 -4.061 1.662) 5.245 1.244 ( 0.267 -0.912 0.450) 1.051 1.338 ( -1.196 -0.890 -1.036) 1.815 1.402 ( 1.522 -6.096 -0.528) 6.305 1.435 ( -3.754 -2.341 0.145) 4.426 1.561 ( -1.493 -2.175 -1.459) 3.015 1.592 ( 0.493 -1.565 -1.262) 2.070 1.608 ( 0.252 -2.436 -0.457) 2.491 1.675 ( -1.330 1.992 0.309) 2.415 1.775 ( 3.141 -0.646 0.604) 3.263 1.805 ( -0.851 1.915 1.774) 2.746 1.853 ( -1.984 -0.339 -0.172) 2.020 1.902 ( 2.957 1.771 -0.543) 3.489 1.939 ( -0.612 -4.418 -1.809) 4.813 2.116 ( 0.279 -2.233 -1.377) 2.638 2.277 ( 1.466 1.626 -0.198) 2.198 2.364 ( 0.150 3.902 1.122) 4.063 2.456 ( 1.868 0.735 1.113) 2.296 2.540 ( 0.341 2.764 1.594) 3.209 2.595 ( -0.139 0.804 -0.868) 1.191 2.609 ( -2.647 -3.959 -2.561) 5.407 2.670 ( 0.616 2.237 -0.121) 2.323 2.699 ( 0.796 1.275 1.307) 1.992 2.811 ( -0.713 0.282 1.196) 1.421 2.862 ( -0.732 -1.850 0.046) 1.990 2.903 ( 0.090 2.347 -0.446) 2.391 2.961 ( 1.551 0.750 -0.822) 1.909 3.517 ( -0.876 3.446 -1.430) 3.833 3.574 ( 2.749 4.057 3.357) 5.940 3.758 ( 0.142 0.092 1.352) 1.363 3.835 ( 1.166 1.875 -2.613) 3.421 3.900 ( -1.329 1.201 2.357) 2.961 4.184 ( 1.689 4.576 -0.836) 4.949 5.384 ( 0.637 0.354 -1.570) 1.732 5.409 ( 0.630 0.767 1.260) 1.604 5.473 ( -0.392 1.290 0.558) 1.459 5.499 ( 0.857 1.651 1.091) 2.157 5.703 ( -0.717 -1.706 0.760) 2.001 5.727 ( 0.311 -0.951 0.765) 1.259 5.754 ( 0.696 5.000 -0.668) 5.093 5.976 ( 2.391 4.637 -0.065) 5.218 6.071 ( -0.836 -0.733 -0.856) 1.403 6.184 ( -1.658 -1.388 -2.956) 3.662 6.252 ( 0.924 0.439 3.501) 3.647 6.611 ( -1.851 -4.635 -0.108) 4.992 6.659 ( 0.165 -1.995 -2.103) 2.903 6.772 ( -0.205 -3.041 -0.272) 3.060 6.806 ( -1.139 -0.283 0.399) 1.240 6.962 ( -1.006 -2.612 0.565) 2.855 7.325 ( -0.286 -1.211 0.289) 1.277 7.383 ( 0.413 1.051 -0.281) 1.164 8.008 ( -0.112 -0.937 0.054) 0.945 8.257 ( -0.493 -1.315 -0.399) 1.460 8.675 ( -0.558 0.442 0.207) 0.741 8.735 ( 1.610 3.118 -0.167) 3.513 8.915 ( 1.050 -2.981 2.129) 3.810 8.938 ( -1.903 0.374 -1.563) 2.491 9.971 ( -0.521 -0.139 0.260) 0.599 10.012 ( 0.554 1.577 -0.225) 1.686 10.100 ( 0.539 -2.068 0.206) 2.147 10.152 ( -0.508 1.064 0.570) 1.310 10.376 ( -0.776 -0.703 -0.961) 1.422 10.400 ( 0.411 -0.864 0.614) 1.137 10.599 ( 0.549 0.658 -0.294) 0.905 10.758 ( -1.581 -2.565 -1.295) 3.280 10.827 ( 0.017 -1.191 1.605) 1.999 10.885 ( 0.776 -1.234 -0.300) 1.488 10.937 ( -0.917 1.278 0.657) 1.705 11.153 ( 0.386 0.325 -0.781) 0.929 ======================= Grid point 184 (59/60) ======================= q-point: ( 0.43 0.43 -0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.165 ( -0.000 0.000 1.338) 1.338 1.165 ( -0.000 0.000 1.338) 1.338 1.215 ( -0.000 0.000 0.803) 0.803 1.225 ( 0.000 -0.000 -2.395) 2.395 1.225 ( 0.000 -0.000 -2.395) 2.395 1.376 ( -0.000 0.000 3.425) 3.425 1.451 ( -0.000 0.000 1.933) 1.933 1.451 ( 0.000 0.000 1.933) 1.933 1.573 ( -0.000 0.000 5.092) 5.092 1.584 ( 0.000 0.000 0.012) 0.012 1.584 ( 0.000 0.000 0.012) 0.012 1.702 ( 0.000 -0.000 -4.976) 4.976 1.789 ( 0.000 -0.000 -1.313) 1.313 1.789 ( 0.000 -0.000 -1.313) 1.313 1.821 ( -0.000 0.000 2.277) 2.277 1.821 ( -0.000 0.000 2.277) 2.277 2.127 ( -0.000 0.000 3.942) 3.942 2.138 ( -0.000 0.000 0.003) 0.003 2.267 ( 0.000 -0.000 -1.049) 1.049 2.267 ( 0.000 -0.000 -1.049) 1.049 2.355 ( 0.000 -0.000 -2.477) 2.477 2.556 ( 0.000 -0.000 -3.843) 3.843 2.596 ( 0.000 -0.000 -1.453) 1.453 2.596 ( 0.000 -0.000 -1.453) 1.453 2.732 ( 0.000 0.000 0.124) 0.124 2.732 ( 0.000 0.000 0.124) 0.124 2.812 ( -0.000 0.000 1.904) 1.904 2.856 ( 0.000 -0.000 -0.984) 0.984 2.875 ( -0.000 0.000 1.364) 1.364 2.875 ( -0.000 0.000 1.364) 1.364 3.485 ( 0.000 -0.000 -1.373) 1.373 3.485 ( 0.000 -0.000 -1.373) 1.373 3.773 ( 0.000 0.000 0.098) 0.098 3.773 ( 0.000 0.000 0.098) 0.098 3.906 ( -0.000 0.000 0.858) 0.858 4.097 ( 0.000 -0.000 -1.858) 1.858 5.391 ( 0.000 0.000 0.188) 0.188 5.391 ( 0.000 0.000 0.188) 0.188 5.470 ( 0.000 -0.000 -1.856) 1.856 5.470 ( 0.000 -0.000 -1.856) 1.856 5.707 ( 0.000 -0.000 -7.091) 7.091 5.750 ( -0.000 0.000 2.628) 2.628 5.750 ( -0.000 0.000 2.628) 2.628 5.820 ( -0.000 0.000 0.572) 0.572 6.086 ( 0.000 -0.000 -0.616) 0.616 6.224 ( 0.000 -0.000 0.997) 0.997 6.224 ( 0.000 0.000 0.997) 0.997 6.689 ( -0.000 0.000 1.255) 1.255 6.689 ( -0.000 0.000 1.255) 1.255 6.825 ( 0.000 -0.000 -0.647) 0.647 6.825 ( 0.000 -0.000 -0.647) 0.647 6.976 ( -0.000 0.000 3.397) 3.397 7.341 ( -0.000 0.000 0.783) 0.783 7.372 ( 0.000 -0.000 -1.141) 1.141 8.040 ( 0.000 -0.000 -1.064) 1.064 8.271 ( -0.000 0.000 1.404) 1.404 8.662 ( 0.000 0.000 0.241) 0.241 8.662 ( 0.000 0.000 0.241) 0.241 8.950 ( 0.000 0.000 -0.113) 0.113 8.950 ( 0.000 -0.000 -0.113) 0.113 9.984 ( 0.000 -0.000 0.069) 0.069 9.984 ( 0.000 -0.000 0.069) 0.069 10.148 ( 0.000 -0.000 -1.179) 1.179 10.148 ( 0.000 -0.000 -1.179) 1.179 10.373 ( -0.000 0.000 0.675) 0.675 10.414 ( -0.000 0.000 0.090) 0.090 10.588 ( 0.000 -0.000 -1.191) 1.191 10.795 ( -0.000 0.000 2.735) 2.735 10.795 ( -0.000 0.000 2.735) 2.735 10.959 ( 0.000 -0.000 -3.065) 3.065 10.959 ( 0.000 -0.000 -3.065) 3.065 11.105 ( -0.000 0.000 2.896) 2.896 ======================= Grid point 187 (60/60) ======================= q-point: (-0.43 0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.121 ( -8.107 -4.104 -0.453) 9.098 1.151 ( -2.738 -2.738 0.308) 3.884 1.181 ( -2.325 -0.791 -0.806) 2.585 1.189 ( -1.642 -0.551 -0.048) 1.733 1.233 ( 1.400 0.446 0.025) 1.470 1.391 ( -3.765 -0.406 1.343) 4.018 1.454 ( -1.270 -3.426 1.415) 3.918 1.528 ( -0.198 3.164 1.605) 3.553 1.567 ( 1.529 -3.324 -0.812) 3.747 1.585 ( 0.842 1.134 1.094) 1.786 1.617 ( 0.255 1.208 -1.994) 2.345 1.643 ( -0.782 -0.276 0.340) 0.897 1.771 ( 1.401 1.658 -0.803) 2.315 1.771 ( 0.818 -1.001 -0.586) 1.419 1.856 ( 0.351 -1.020 1.849) 2.140 1.870 ( 0.028 1.803 0.325) 1.833 2.077 ( -7.008 -3.413 -0.083) 7.795 2.163 ( -1.812 -1.193 1.639) 2.719 2.252 ( 0.315 -0.351 -0.338) 0.580 2.293 ( 3.244 1.774 -0.497) 3.730 2.363 ( 4.690 2.834 -0.614) 5.514 2.506 ( 0.592 0.238 -1.857) 1.964 2.581 ( 0.599 0.240 -0.189) 0.672 2.603 ( 2.660 1.760 -1.006) 3.345 2.706 ( -2.776 -2.810 1.186) 4.124 2.726 ( -2.309 0.411 -0.517) 2.402 2.822 ( -1.417 -1.015 0.815) 1.924 2.854 ( 1.561 0.390 -0.634) 1.730 2.889 ( -0.060 -0.545 0.704) 0.893 2.920 ( 2.352 2.076 0.483) 3.174 3.473 ( 1.209 1.170 0.576) 1.778 3.489 ( 2.552 0.952 -1.802) 3.266 3.764 ( -0.602 -1.474 0.688) 1.734 3.789 ( 1.220 1.667 -0.129) 2.069 3.910 ( -0.175 0.064 -0.744) 0.767 4.100 ( 2.559 1.532 -0.080) 2.984 5.384 ( -0.694 -0.697 1.303) 1.632 5.405 ( -0.253 0.100 -1.088) 1.121 5.446 ( 0.914 0.826 0.024) 1.232 5.461 ( 1.665 0.524 -1.419) 2.249 5.648 ( 3.209 1.988 -2.687) 4.634 5.747 ( -2.127 -3.012 1.058) 3.836 5.772 ( -2.052 1.029 0.675) 2.393 5.869 ( 4.612 2.164 0.260) 5.101 6.083 ( -0.285 -0.032 0.032) 0.289 6.220 ( -1.310 -0.651 1.879) 2.381 6.245 ( 0.449 0.064 -1.136) 1.223 6.683 ( -1.783 -1.759 1.031) 2.708 6.699 ( -1.471 0.179 -0.197) 1.495 6.812 ( -0.682 -0.306 -0.280) 0.798 6.814 ( -0.468 -0.546 -0.119) 0.729 7.005 ( -1.116 -0.717 1.014) 1.670 7.343 ( -0.414 -0.279 -0.242) 0.555 7.365 ( 0.481 0.338 0.043) 0.590 8.025 ( -0.517 -0.288 -0.360) 0.693 8.281 ( -0.695 -0.399 0.494) 0.941 8.667 ( 0.429 -0.020 -0.010) 0.429 8.677 ( 1.589 1.172 0.172) 1.982 8.934 ( -0.670 -1.920 1.181) 2.351 8.957 ( -0.294 1.357 -1.310) 1.909 9.983 ( -0.295 -0.486 -0.145) 0.586 9.989 ( 0.411 0.608 0.160) 0.751 10.125 ( -0.837 -0.706 0.035) 1.096 10.140 ( 0.442 0.393 -0.909) 1.085 10.386 ( -0.080 0.095 0.764) 0.774 10.407 ( -0.197 -0.217 -0.607) 0.674 10.581 ( 0.599 0.366 -0.263) 0.750 10.819 ( -2.207 -0.110 2.479) 3.321 10.838 ( -0.189 -1.894 0.944) 2.125 10.904 ( -0.830 0.449 -1.364) 1.659 10.923 ( 0.832 0.183 -2.305) 2.457 11.140 ( 0.516 0.261 0.952) 1.114 =================== 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 3/24696 10.0 50.191 50.191 37.069 0.000 -0.000 -0.000 3/24696 20.0 11.372 11.372 7.093 0.000 -0.000 -0.000 3/24696 30.0 5.669 5.669 3.486 0.000 -0.000 -0.000 3/24696 40.0 3.740 3.740 2.299 0.000 -0.000 -0.000 3/24696 50.0 2.788 2.788 1.716 0.000 -0.000 -0.000 3/24696 60.0 2.220 2.220 1.368 0.000 -0.000 -0.000 3/24696 70.0 1.842 1.842 1.138 0.000 -0.000 -0.000 3/24696 80.0 1.575 1.575 0.974 0.000 -0.000 -0.000 3/24696 90.0 1.376 1.376 0.853 0.000 -0.000 -0.000 3/24696 100.0 1.222 1.222 0.759 0.000 -0.000 -0.000 3/24696 110.0 1.100 1.100 0.684 0.000 -0.000 -0.000 3/24696 120.0 1.000 1.000 0.623 0.000 -0.000 -0.000 3/24696 130.0 0.918 0.918 0.573 0.000 -0.000 -0.000 3/24696 140.0 0.848 0.848 0.530 0.000 -0.000 -0.000 3/24696 150.0 0.789 0.789 0.494 0.000 -0.000 -0.000 3/24696 160.0 0.737 0.737 0.463 0.000 -0.000 -0.000 3/24696 170.0 0.692 0.692 0.435 0.000 -0.000 -0.000 3/24696 180.0 0.653 0.653 0.411 0.000 -0.000 -0.000 3/24696 190.0 0.618 0.618 0.389 0.000 -0.000 -0.000 3/24696 200.0 0.586 0.586 0.369 0.000 -0.000 -0.000 3/24696 210.0 0.558 0.558 0.352 0.000 -0.000 -0.000 3/24696 220.0 0.532 0.532 0.336 0.000 -0.000 -0.000 3/24696 230.0 0.508 0.508 0.321 0.000 -0.000 -0.000 3/24696 240.0 0.487 0.487 0.308 0.000 -0.000 -0.000 3/24696 250.0 0.467 0.467 0.296 0.000 -0.000 -0.000 3/24696 260.0 0.449 0.449 0.285 0.000 -0.000 -0.000 3/24696 270.0 0.433 0.433 0.274 0.000 -0.000 -0.000 3/24696 280.0 0.417 0.417 0.264 0.000 -0.000 -0.000 3/24696 290.0 0.403 0.403 0.255 0.000 -0.000 -0.000 3/24696 300.0 0.389 0.389 0.247 0.000 -0.000 -0.000 3/24696 310.0 0.377 0.377 0.239 0.000 -0.000 -0.000 3/24696 320.0 0.365 0.365 0.232 0.000 -0.000 -0.000 3/24696 330.0 0.354 0.354 0.225 0.000 -0.000 -0.000 3/24696 340.0 0.343 0.343 0.218 0.000 -0.000 -0.000 3/24696 350.0 0.333 0.333 0.212 0.000 -0.000 -0.000 3/24696 360.0 0.324 0.324 0.206 0.000 -0.000 -0.000 3/24696 370.0 0.315 0.315 0.201 0.000 -0.000 -0.000 3/24696 380.0 0.307 0.307 0.196 0.000 -0.000 -0.000 3/24696 390.0 0.299 0.299 0.191 0.000 -0.000 -0.000 3/24696 400.0 0.292 0.292 0.186 0.000 -0.000 -0.000 3/24696 410.0 0.285 0.285 0.181 0.000 -0.000 -0.000 3/24696 420.0 0.278 0.278 0.177 0.000 -0.000 -0.000 3/24696 430.0 0.272 0.272 0.173 0.000 -0.000 -0.000 3/24696 440.0 0.265 0.265 0.169 0.000 -0.000 -0.000 3/24696 450.0 0.259 0.259 0.166 0.000 -0.000 -0.000 3/24696 460.0 0.254 0.254 0.162 0.000 -0.000 -0.000 3/24696 470.0 0.248 0.248 0.159 0.000 -0.000 -0.000 3/24696 480.0 0.243 0.243 0.155 0.000 -0.000 -0.000 3/24696 490.0 0.238 0.238 0.152 0.000 -0.000 -0.000 3/24696 500.0 0.234 0.234 0.149 0.000 -0.000 -0.000 3/24696 510.0 0.229 0.229 0.146 0.000 -0.000 -0.000 3/24696 520.0 0.225 0.225 0.144 0.000 -0.000 -0.000 3/24696 530.0 0.220 0.220 0.141 0.000 -0.000 -0.000 3/24696 540.0 0.216 0.216 0.138 0.000 -0.000 -0.000 3/24696 550.0 0.212 0.212 0.136 0.000 -0.000 -0.000 3/24696 560.0 0.209 0.209 0.133 0.000 -0.000 -0.000 3/24696 570.0 0.205 0.205 0.131 0.000 -0.000 -0.000 3/24696 580.0 0.201 0.201 0.129 0.000 -0.000 -0.000 3/24696 590.0 0.198 0.198 0.127 0.000 -0.000 -0.000 3/24696 600.0 0.195 0.195 0.125 0.000 -0.000 -0.000 3/24696 610.0 0.192 0.192 0.123 0.000 -0.000 -0.000 3/24696 620.0 0.189 0.189 0.121 0.000 -0.000 -0.000 3/24696 630.0 0.186 0.186 0.119 0.000 -0.000 -0.000 3/24696 640.0 0.183 0.183 0.117 0.000 -0.000 -0.000 3/24696 650.0 0.180 0.180 0.115 0.000 -0.000 -0.000 3/24696 660.0 0.177 0.177 0.113 0.000 -0.000 -0.000 3/24696 670.0 0.175 0.175 0.112 0.000 -0.000 -0.000 3/24696 680.0 0.172 0.172 0.110 0.000 -0.000 -0.000 3/24696 690.0 0.169 0.169 0.108 0.000 -0.000 -0.000 3/24696 700.0 0.167 0.167 0.107 0.000 -0.000 -0.000 3/24696 710.0 0.165 0.165 0.105 0.000 -0.000 -0.000 3/24696 720.0 0.162 0.162 0.104 0.000 -0.000 -0.000 3/24696 730.0 0.160 0.160 0.103 0.000 -0.000 -0.000 3/24696 740.0 0.158 0.158 0.101 0.000 -0.000 -0.000 3/24696 750.0 0.156 0.156 0.100 0.000 -0.000 -0.000 3/24696 760.0 0.154 0.154 0.099 0.000 -0.000 -0.000 3/24696 770.0 0.152 0.152 0.097 0.000 -0.000 -0.000 3/24696 780.0 0.150 0.150 0.096 0.000 -0.000 -0.000 3/24696 790.0 0.148 0.148 0.095 0.000 -0.000 -0.000 3/24696 800.0 0.146 0.146 0.094 0.000 -0.000 -0.000 3/24696 810.0 0.144 0.144 0.093 0.000 -0.000 -0.000 3/24696 820.0 0.143 0.143 0.091 0.000 -0.000 -0.000 3/24696 830.0 0.141 0.141 0.090 0.000 -0.000 -0.000 3/24696 840.0 0.139 0.139 0.089 0.000 -0.000 -0.000 3/24696 850.0 0.138 0.138 0.088 0.000 -0.000 -0.000 3/24696 860.0 0.136 0.136 0.087 0.000 -0.000 -0.000 3/24696 870.0 0.135 0.135 0.086 0.000 -0.000 -0.000 3/24696 880.0 0.133 0.133 0.085 0.000 -0.000 -0.000 3/24696 890.0 0.132 0.132 0.084 0.000 -0.000 -0.000 3/24696 900.0 0.130 0.130 0.083 0.000 -0.000 -0.000 3/24696 910.0 0.129 0.129 0.082 0.000 -0.000 -0.000 3/24696 920.0 0.127 0.127 0.082 0.000 -0.000 -0.000 3/24696 930.0 0.126 0.126 0.081 0.000 -0.000 -0.000 3/24696 940.0 0.125 0.125 0.080 0.000 -0.000 -0.000 3/24696 950.0 0.123 0.123 0.079 0.000 -0.000 -0.000 3/24696 960.0 0.122 0.122 0.078 0.000 -0.000 -0.000 3/24696 970.0 0.121 0.121 0.077 0.000 -0.000 -0.000 3/24696 980.0 0.119 0.119 0.077 0.000 -0.000 -0.000 3/24696 990.0 0.118 0.118 0.076 0.000 -0.000 -0.000 3/24696 1000.0 0.117 0.117 0.075 0.000 -0.000 -0.000 3/24696 Thermal conductivity related properties were written into "kappa-m777.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:21:40]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|