----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 03:05:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.551734550000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.008182820000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.663189109999999 Atomic positions (fractional): *1 S 0.80079645562922 0.75000000000000 0.24830219586719 32.065 2 S 0.30079645562922 0.75000000000000 0.25169780413281 32.065 3 S 0.69920354437078 0.25000000000000 0.74830219586719 32.065 4 S 0.19920354437078 0.25000000000000 0.75169780413281 32.065 *5 S 0.49915198598963 0.75000000000000 0.58024650283079 32.065 6 S 0.99915198598963 0.75000000000000 0.91975349716921 32.065 7 S 0.00084801401037 0.25000000000000 0.08024650283079 32.065 8 S 0.50084801401037 0.25000000000000 0.41975349716921 32.065 *9 S 0.33547818225440 0.07937344706406 0.05057705640263 32.065 10 S 0.83547818225440 0.42062655293594 0.44942294359737 32.065 11 S 0.16452181774560 0.92062655293594 0.55057705640263 32.065 12 S 0.66452181774560 0.57937344706406 0.94942294359737 32.065 13 S 0.66452181774560 0.92062655293594 0.94942294359737 32.065 14 S 0.33547818225440 0.42062655293594 0.05057705640263 32.065 15 S 0.83547818225440 0.07937344706406 0.44942294359737 32.065 16 S 0.16452181774560 0.57937344706406 0.55057705640263 32.065 *17 Rb 0.55288676400139 0.54312157137137 0.29022841827569 85.468 *18 Rb 0.35887847413783 0.75000000000000 0.91953892640297 85.468 19 Rb 0.64112152586217 0.25000000000000 0.08046107359703 85.468 20 Rb 0.14112152586217 0.25000000000000 0.41953892640297 85.468 21 Rb 0.44711323599861 0.45687842862863 0.70977158172431 85.468 22 Rb 0.94711323599861 0.04312157137137 0.79022841827569 85.468 23 Rb 0.05288676400139 0.54312157137137 0.20977158172431 85.468 24 Rb 0.55288676400139 0.95687842862863 0.29022841827569 85.468 25 Rb 0.44711323599861 0.04312157137137 0.70977158172431 85.468 26 Rb 0.05288676400139 0.95687842862863 0.20977158172431 85.468 27 Rb 0.94711323599861 0.45687842862863 0.79022841827569 85.468 28 Rb 0.85887847413783 0.75000000000000 0.58046107359703 85.468 *29 Ta 0.78061691405447 0.75000000000000 0.01410968046628 180.948 30 Ta 0.28061691405447 0.75000000000000 0.48589031953372 180.948 31 Ta 0.71938308594553 0.25000000000000 0.51410968046628 180.948 32 Ta 0.21938308594553 0.25000000000000 0.98589031953372 180.948 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.551734550000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.008182820000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.663189109999999 Atomic positions (fractional): *1 S 0.80079645562922 0.75000000000000 0.24830219586719 32.065 > 1 2 S 0.30079645562922 0.75000000000000 0.25169780413281 32.065 > 2 3 S 0.69920354437078 0.25000000000000 0.74830219586719 32.065 > 3 4 S 0.19920354437078 0.25000000000000 0.75169780413281 32.065 > 4 *5 S 0.49915198598963 0.75000000000000 0.58024650283079 32.065 > 5 6 S 0.99915198598963 0.75000000000000 0.91975349716921 32.065 > 6 7 S 0.00084801401037 0.25000000000000 0.08024650283079 32.065 > 7 8 S 0.50084801401037 0.25000000000000 0.41975349716921 32.065 > 8 *9 S 0.33547818225440 0.07937344706406 0.05057705640263 32.065 > 9 10 S 0.83547818225440 0.42062655293594 0.44942294359737 32.065 > 10 11 S 0.16452181774560 0.92062655293594 0.55057705640263 32.065 > 11 12 S 0.66452181774560 0.57937344706406 0.94942294359737 32.065 > 12 13 S 0.66452181774560 0.92062655293594 0.94942294359737 32.065 > 13 14 S 0.33547818225440 0.42062655293594 0.05057705640263 32.065 > 14 15 S 0.83547818225440 0.07937344706406 0.44942294359737 32.065 > 15 16 S 0.16452181774560 0.57937344706406 0.55057705640263 32.065 > 16 *17 Rb 0.55288676400139 0.54312157137137 0.29022841827569 85.468 > 17 *18 Rb 0.35887847413783 0.75000000000000 0.91953892640297 85.468 > 18 19 Rb 0.64112152586217 0.25000000000000 0.08046107359703 85.468 > 19 20 Rb 0.14112152586217 0.25000000000000 0.41953892640297 85.468 > 20 21 Rb 0.44711323599861 0.45687842862863 0.70977158172431 85.468 > 21 22 Rb 0.94711323599861 0.04312157137137 0.79022841827569 85.468 > 22 23 Rb 0.05288676400139 0.54312157137137 0.20977158172431 85.468 > 23 24 Rb 0.55288676400139 0.95687842862863 0.29022841827569 85.468 > 24 25 Rb 0.44711323599861 0.04312157137137 0.70977158172431 85.468 > 25 26 Rb 0.05288676400139 0.95687842862863 0.20977158172431 85.468 > 26 27 Rb 0.94711323599861 0.45687842862863 0.79022841827569 85.468 > 27 28 Rb 0.85887847413783 0.75000000000000 0.58046107359703 85.468 > 28 *29 Ta 0.78061691405447 0.75000000000000 0.01410968046628 180.948 > 29 30 Ta 0.28061691405447 0.75000000000000 0.48589031953372 180.948 > 30 31 Ta 0.71938308594553 0.25000000000000 0.51410968046628 180.948 > 31 32 Ta 0.21938308594553 0.25000000000000 0.98589031953372 180.948 > 32 -------------------------------- super cell -------------------------------- Lattice vectors: a 19.103469100000002 0.000000000000000 0.000000000000000 b 0.000000000000000 11.008182820000000 0.000000000000000 c 0.000000000000000 0.000000000000000 19.326378219999999 Atomic positions (fractional): *1 S 0.40039822781461 0.75000000000000 0.12415109793359 32.065 > 1 2 S 0.90039822781461 0.75000000000000 0.12415109793359 32.065 > 1 3 S 0.40039822781461 0.75000000000000 0.62415109793359 32.065 > 1 4 S 0.90039822781461 0.75000000000000 0.62415109793359 32.065 > 1 5 S 0.15039822781461 0.75000000000000 0.12584890206641 32.065 > 2 6 S 0.65039822781461 0.75000000000000 0.12584890206641 32.065 > 2 7 S 0.15039822781461 0.75000000000000 0.62584890206641 32.065 > 2 8 S 0.65039822781461 0.75000000000000 0.62584890206641 32.065 > 2 9 S 0.34960177218539 0.25000000000000 0.37415109793359 32.065 > 3 10 S 0.84960177218539 0.25000000000000 0.37415109793359 32.065 > 3 11 S 0.34960177218539 0.25000000000000 0.87415109793359 32.065 > 3 12 S 0.84960177218539 0.25000000000000 0.87415109793359 32.065 > 3 13 S 0.09960177218539 0.25000000000000 0.37584890206641 32.065 > 4 14 S 0.59960177218539 0.25000000000000 0.37584890206641 32.065 > 4 15 S 0.09960177218539 0.25000000000000 0.87584890206641 32.065 > 4 16 S 0.59960177218539 0.25000000000000 0.87584890206641 32.065 > 4 *17 S 0.24957599299481 0.75000000000000 0.29012325141540 32.065 > 5 18 S 0.74957599299481 0.75000000000000 0.29012325141540 32.065 > 5 19 S 0.24957599299481 0.75000000000000 0.79012325141540 32.065 > 5 20 S 0.74957599299481 0.75000000000000 0.79012325141540 32.065 > 5 21 S 0.49957599299481 0.75000000000000 0.45987674858460 32.065 > 6 22 S 0.99957599299481 0.75000000000000 0.45987674858460 32.065 > 6 23 S 0.49957599299481 0.75000000000000 0.95987674858460 32.065 > 6 24 S 0.99957599299481 0.75000000000000 0.95987674858460 32.065 > 6 25 S 0.00042400700519 0.25000000000000 0.04012325141540 32.065 > 7 26 S 0.50042400700519 0.25000000000000 0.04012325141540 32.065 > 7 27 S 0.00042400700519 0.25000000000000 0.54012325141540 32.065 > 7 28 S 0.50042400700519 0.25000000000000 0.54012325141540 32.065 > 7 29 S 0.25042400700519 0.25000000000000 0.20987674858460 32.065 > 8 30 S 0.75042400700519 0.25000000000000 0.20987674858460 32.065 > 8 31 S 0.25042400700519 0.25000000000000 0.70987674858460 32.065 > 8 32 S 0.75042400700519 0.25000000000000 0.70987674858460 32.065 > 8 *33 S 0.16773909112720 0.07937344706406 0.02528852820132 32.065 > 9 34 S 0.66773909112720 0.07937344706406 0.02528852820132 32.065 > 9 35 S 0.16773909112720 0.07937344706406 0.52528852820132 32.065 > 9 36 S 0.66773909112720 0.07937344706406 0.52528852820132 32.065 > 9 37 S 0.41773909112720 0.42062655293594 0.22471147179868 32.065 > 10 38 S 0.91773909112720 0.42062655293594 0.22471147179868 32.065 > 10 39 S 0.41773909112720 0.42062655293594 0.72471147179868 32.065 > 10 40 S 0.91773909112720 0.42062655293594 0.72471147179868 32.065 > 10 41 S 0.08226090887280 0.92062655293594 0.27528852820132 32.065 > 11 42 S 0.58226090887280 0.92062655293594 0.27528852820132 32.065 > 11 43 S 0.08226090887280 0.92062655293594 0.77528852820132 32.065 > 11 44 S 0.58226090887280 0.92062655293594 0.77528852820132 32.065 > 11 45 S 0.33226090887280 0.57937344706406 0.47471147179868 32.065 > 12 46 S 0.83226090887280 0.57937344706406 0.47471147179868 32.065 > 12 47 S 0.33226090887280 0.57937344706406 0.97471147179868 32.065 > 12 48 S 0.83226090887280 0.57937344706406 0.97471147179868 32.065 > 12 49 S 0.33226090887280 0.92062655293594 0.47471147179868 32.065 > 13 50 S 0.83226090887280 0.92062655293594 0.47471147179868 32.065 > 13 51 S 0.33226090887280 0.92062655293594 0.97471147179868 32.065 > 13 52 S 0.83226090887280 0.92062655293594 0.97471147179868 32.065 > 13 53 S 0.16773909112720 0.42062655293594 0.02528852820132 32.065 > 14 54 S 0.66773909112720 0.42062655293594 0.02528852820132 32.065 > 14 55 S 0.16773909112720 0.42062655293594 0.52528852820132 32.065 > 14 56 S 0.66773909112720 0.42062655293594 0.52528852820132 32.065 > 14 57 S 0.41773909112720 0.07937344706406 0.22471147179868 32.065 > 15 58 S 0.91773909112720 0.07937344706406 0.22471147179868 32.065 > 15 59 S 0.41773909112720 0.07937344706406 0.72471147179868 32.065 > 15 60 S 0.91773909112720 0.07937344706406 0.72471147179868 32.065 > 15 61 S 0.08226090887280 0.57937344706406 0.27528852820132 32.065 > 16 62 S 0.58226090887280 0.57937344706406 0.27528852820132 32.065 > 16 63 S 0.08226090887280 0.57937344706406 0.77528852820132 32.065 > 16 64 S 0.58226090887280 0.57937344706406 0.77528852820132 32.065 > 16 *65 Rb 0.27644338200070 0.54312157137137 0.14511420913784 85.468 > 17 66 Rb 0.77644338200070 0.54312157137137 0.14511420913784 85.468 > 17 67 Rb 0.27644338200070 0.54312157137137 0.64511420913784 85.468 > 17 68 Rb 0.77644338200070 0.54312157137137 0.64511420913784 85.468 > 17 *69 Rb 0.17943923706891 0.75000000000000 0.45976946320148 85.468 > 18 70 Rb 0.67943923706891 0.75000000000000 0.45976946320148 85.468 > 18 71 Rb 0.17943923706891 0.75000000000000 0.95976946320148 85.468 > 18 72 Rb 0.67943923706891 0.75000000000000 0.95976946320148 85.468 > 18 73 Rb 0.32056076293109 0.25000000000000 0.04023053679852 85.468 > 19 74 Rb 0.82056076293109 0.25000000000000 0.04023053679852 85.468 > 19 75 Rb 0.32056076293109 0.25000000000000 0.54023053679852 85.468 > 19 76 Rb 0.82056076293109 0.25000000000000 0.54023053679852 85.468 > 19 77 Rb 0.07056076293109 0.25000000000000 0.20976946320148 85.468 > 20 78 Rb 0.57056076293109 0.25000000000000 0.20976946320148 85.468 > 20 79 Rb 0.07056076293109 0.25000000000000 0.70976946320148 85.468 > 20 80 Rb 0.57056076293109 0.25000000000000 0.70976946320148 85.468 > 20 81 Rb 0.22355661799930 0.45687842862863 0.35488579086216 85.468 > 21 82 Rb 0.72355661799930 0.45687842862863 0.35488579086216 85.468 > 21 83 Rb 0.22355661799930 0.45687842862863 0.85488579086216 85.468 > 21 84 Rb 0.72355661799930 0.45687842862863 0.85488579086216 85.468 > 21 85 Rb 0.47355661799930 0.04312157137137 0.39511420913784 85.468 > 22 86 Rb 0.97355661799930 0.04312157137137 0.39511420913784 85.468 > 22 87 Rb 0.47355661799930 0.04312157137137 0.89511420913784 85.468 > 22 88 Rb 0.97355661799930 0.04312157137137 0.89511420913784 85.468 > 22 89 Rb 0.02644338200070 0.54312157137137 0.10488579086216 85.468 > 23 90 Rb 0.52644338200070 0.54312157137137 0.10488579086216 85.468 > 23 91 Rb 0.02644338200070 0.54312157137137 0.60488579086216 85.468 > 23 92 Rb 0.52644338200070 0.54312157137137 0.60488579086216 85.468 > 23 93 Rb 0.27644338200070 0.95687842862863 0.14511420913784 85.468 > 24 94 Rb 0.77644338200070 0.95687842862863 0.14511420913784 85.468 > 24 95 Rb 0.27644338200070 0.95687842862863 0.64511420913784 85.468 > 24 96 Rb 0.77644338200070 0.95687842862863 0.64511420913784 85.468 > 24 97 Rb 0.22355661799930 0.04312157137137 0.35488579086216 85.468 > 25 98 Rb 0.72355661799930 0.04312157137137 0.35488579086216 85.468 > 25 99 Rb 0.22355661799930 0.04312157137137 0.85488579086216 85.468 > 25 100 Rb 0.72355661799930 0.04312157137137 0.85488579086216 85.468 > 25 101 Rb 0.02644338200070 0.95687842862863 0.10488579086216 85.468 > 26 102 Rb 0.52644338200070 0.95687842862863 0.10488579086216 85.468 > 26 103 Rb 0.02644338200070 0.95687842862863 0.60488579086216 85.468 > 26 104 Rb 0.52644338200070 0.95687842862863 0.60488579086216 85.468 > 26 105 Rb 0.47355661799930 0.45687842862863 0.39511420913784 85.468 > 27 106 Rb 0.97355661799930 0.45687842862863 0.39511420913784 85.468 > 27 107 Rb 0.47355661799930 0.45687842862863 0.89511420913784 85.468 > 27 108 Rb 0.97355661799930 0.45687842862863 0.89511420913784 85.468 > 27 109 Rb 0.42943923706891 0.75000000000000 0.29023053679852 85.468 > 28 110 Rb 0.92943923706891 0.75000000000000 0.29023053679852 85.468 > 28 111 Rb 0.42943923706891 0.75000000000000 0.79023053679852 85.468 > 28 112 Rb 0.92943923706891 0.75000000000000 0.79023053679852 85.468 > 28 *113 Ta 0.39030845702724 0.75000000000000 0.00705484023314 180.948 > 29 114 Ta 0.89030845702724 0.75000000000000 0.00705484023314 180.948 > 29 115 Ta 0.39030845702724 0.75000000000000 0.50705484023314 180.948 > 29 116 Ta 0.89030845702724 0.75000000000000 0.50705484023314 180.948 > 29 117 Ta 0.14030845702724 0.75000000000000 0.24294515976686 180.948 > 30 118 Ta 0.64030845702724 0.75000000000000 0.24294515976686 180.948 > 30 119 Ta 0.14030845702724 0.75000000000000 0.74294515976686 180.948 > 30 120 Ta 0.64030845702724 0.75000000000000 0.74294515976686 180.948 > 30 121 Ta 0.35969154297276 0.25000000000000 0.25705484023314 180.948 > 31 122 Ta 0.85969154297276 0.25000000000000 0.25705484023314 180.948 > 31 123 Ta 0.35969154297276 0.25000000000000 0.75705484023314 180.948 > 31 124 Ta 0.85969154297276 0.25000000000000 0.75705484023314 180.948 > 31 125 Ta 0.10969154297276 0.25000000000000 0.49294515976686 180.948 > 32 126 Ta 0.60969154297276 0.25000000000000 0.49294515976686 180.948 > 32 127 Ta 0.10969154297276 0.25000000000000 0.99294515976686 180.948 > 32 128 Ta 0.60969154297276 0.25000000000000 0.99294515976686 180.948 > 32 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.6657627 0.0000000 0.0000000 0.0000000 3.7263834 0.0000000 0.0000000 0.0000000 3.6125115 -------------------------- Born effective charges -------------------------- 1 S -0.8633548 0.0000000 -0.1533895 0.0000000 -0.8062822 0.0000000 -0.1456482 -0.0000000 -2.8002076 2 S -0.8633548 0.0000000 0.1533895 0.0000000 -0.8062822 0.0000000 0.1456482 -0.0000000 -2.8002076 3 S -0.8633548 0.0000000 0.1533895 0.0000000 -0.8062822 0.0000000 0.1456482 -0.0000000 -2.8002076 4 S -0.8633548 0.0000000 -0.1533895 0.0000000 -0.8062822 0.0000000 -0.1456482 -0.0000000 -2.8002076 5 S -2.4202265 0.0000000 -0.6894786 0.0000000 -0.8239896 0.0000000 -0.5472552 -0.0000000 -1.1534718 6 S -2.4202265 0.0000000 0.6894786 0.0000000 -0.8239896 0.0000000 0.5472552 -0.0000000 -1.1534718 7 S -2.4202265 0.0000000 0.6894786 0.0000000 -0.8239896 0.0000000 0.5472552 -0.0000000 -1.1534718 8 S -2.4202265 0.0000000 -0.6894786 0.0000000 -0.8239896 0.0000000 -0.5472552 -0.0000000 -1.1534718 9 S -1.3157303 0.6925698 -0.2597891 0.9123873 -2.2320740 0.5114469 -0.2725201 0.5810268 -0.9582711 10 S -1.3157303 -0.6925698 0.2597891 -0.9123873 -2.2320740 0.5114469 0.2725201 0.5810268 -0.9582711 11 S -1.3157303 0.6925698 0.2597891 0.9123873 -2.2320740 -0.5114469 0.2725201 -0.5810268 -0.9582711 12 S -1.3157303 -0.6925698 -0.2597891 -0.9123873 -2.2320740 -0.5114469 -0.2725201 -0.5810268 -0.9582711 13 S -1.3157303 0.6925698 -0.2597891 0.9123873 -2.2320740 0.5114469 -0.2725201 0.5810268 -0.9582711 14 S -1.3157303 -0.6925698 -0.2597891 -0.9123873 -2.2320740 -0.5114469 -0.2725201 -0.5810268 -0.9582711 15 S -1.3157303 0.6925698 0.2597891 0.9123873 -2.2320740 -0.5114469 0.2725201 -0.5810268 -0.9582711 16 S -1.3157303 -0.6925698 0.2597891 -0.9123873 -2.2320740 0.5114469 0.2725201 0.5810268 -0.9582711 17 Rb 1.1434576 -0.2010014 -0.0439125 -0.0385375 1.2722935 -0.0755654 -0.1227775 -0.1011626 1.0972859 18 Rb 1.5108149 0.0000000 0.0062980 0.0000000 1.1628926 0.0000000 -0.0850427 -0.0000000 1.5128679 19 Rb 1.5108149 0.0000000 0.0062980 0.0000000 1.1628926 0.0000000 -0.0850427 -0.0000000 1.5128679 20 Rb 1.5108149 0.0000000 -0.0062980 0.0000000 1.1628926 0.0000000 0.0850427 -0.0000000 1.5128679 21 Rb 1.1434576 -0.2010014 -0.0439125 -0.0385375 1.2722935 -0.0755654 -0.1227775 -0.1011626 1.0972859 22 Rb 1.1434576 0.2010014 0.0439125 0.0385375 1.2722935 -0.0755654 0.1227775 -0.1011626 1.0972859 23 Rb 1.1434576 -0.2010014 0.0439125 -0.0385375 1.2722935 0.0755654 0.1227775 0.1011626 1.0972859 24 Rb 1.1434576 0.2010014 -0.0439125 0.0385375 1.2722935 0.0755654 -0.1227775 0.1011626 1.0972859 25 Rb 1.1434576 0.2010014 -0.0439125 0.0385375 1.2722935 0.0755654 -0.1227775 0.1011626 1.0972859 26 Rb 1.1434576 0.2010014 0.0439125 0.0385375 1.2722935 -0.0755654 0.1227775 -0.1011626 1.0972859 27 Rb 1.1434576 -0.2010014 0.0439125 -0.0385375 1.2722935 0.0755654 0.1227775 0.1011626 1.0972859 28 Rb 1.5108149 0.0000000 -0.0062980 0.0000000 1.1628926 0.0000000 0.0850427 -0.0000000 1.5128679 29 Ta 2.1173117 0.0000000 -0.0215742 0.0000000 2.3869404 0.0000000 0.0855212 -0.0000000 2.1627820 30 Ta 2.1173117 0.0000000 0.0215742 0.0000000 2.3869404 0.0000000 -0.0855212 -0.0000000 2.1627820 31 Ta 2.1173117 0.0000000 0.0215742 0.0000000 2.3869404 0.0000000 -0.0855212 -0.0000000 2.1627820 32 Ta 2.1173117 0.0000000 -0.0215742 0.0000000 2.3869404 0.0000000 0.0855212 -0.0000000 2.1627820 ---------------------------------------------------------------------------- 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: 384/384 Permutation basis: 18816/18816 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2464 Number of blocks in projector: 2464 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 640 Use submatrix version of eigh solver. (1) Block: 500 / 640 (2) Block: 250 / 500 (2) 242 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 20 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 640 / 640 (1) 132 eigenvectors found. (1) Complementary block size: 20 (1) Compute compressed projector. (1) Use standard solver. (1) 8 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 384 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 384 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 352 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 352 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 352 Use standard eigh solver. Tree of FC basis block matrices: - (2464, 2426), data: False |-- (352, 346), data: True |-- (352, 346), data: True |-- (352, 346), data: True |-- (384, 380), data: True |-- (384, 380), data: True |-- (640, 628), data: False |-- (640, 8), data: (640, 20) @ (20, 8) |-- (140, 132), data: True |-- (500, 488), data: False |-- (500, 8), data: (500, 20) @ (20, 8) |-- (250, 238), data: True |-- (250, 242), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 480 - Time: 0.775 Solver_block: 200 / 480 - Time: 0.688 Solver_block: 300 / 480 - Time: 0.688 Solver_block: 400 / 480 - Time: 0.681 Solver_block: 480 / 480 - Time: 0.568 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.500 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 384/384 Permutation basis: 18816/18816 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2464 Number of blocks in projector: 2464 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 640 Use submatrix version of eigh solver. (1) Block: 500 / 640 (2) Block: 250 / 500 (2) 242 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 20 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 640 / 640 (1) 132 eigenvectors found. (1) Complementary block size: 20 (1) Compute compressed projector. (1) Use standard solver. (1) 8 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 384 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 384 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 352 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 352 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 352 Use standard eigh solver. Tree of FC basis block matrices: - (2464, 2426), data: False |-- (352, 346), data: True |-- (352, 346), data: True |-- (352, 346), data: True |-- (384, 380), data: True |-- (384, 380), data: True |-- (640, 628), data: False |-- (640, 8), data: (640, 20) @ (20, 8) |-- (140, 132), data: True |-- (500, 488), data: False |-- (500, 8), data: (500, 20) @ (20, 8) |-- (250, 238), data: True |-- (250, 242), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 03:05:31]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 03:05:32]------------------------- 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): [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.551734550000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.008182820000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.663189109999999 Atomic positions (fractional): 1 S 0.80079645562922 0.75000000000000 0.24830219586719 32.065 2 S 0.30079645562922 0.75000000000000 0.25169780413281 32.065 3 S 0.69920354437078 0.25000000000000 0.74830219586719 32.065 4 S 0.19920354437078 0.25000000000000 0.75169780413281 32.065 5 S 0.49915198598963 0.75000000000000 0.58024650283079 32.065 6 S 0.99915198598963 0.75000000000000 0.91975349716921 32.065 7 S 0.00084801401037 0.25000000000000 0.08024650283079 32.065 8 S 0.50084801401037 0.25000000000000 0.41975349716921 32.065 9 S 0.33547818225440 0.07937344706406 0.05057705640263 32.065 10 S 0.83547818225440 0.42062655293594 0.44942294359737 32.065 11 S 0.16452181774560 0.92062655293594 0.55057705640263 32.065 12 S 0.66452181774560 0.57937344706406 0.94942294359737 32.065 13 S 0.66452181774560 0.92062655293594 0.94942294359737 32.065 14 S 0.33547818225440 0.42062655293594 0.05057705640263 32.065 15 S 0.83547818225440 0.07937344706406 0.44942294359737 32.065 16 S 0.16452181774560 0.57937344706406 0.55057705640263 32.065 17 Rb 0.55288676400139 0.54312157137137 0.29022841827569 85.468 18 Rb 0.35887847413783 0.75000000000000 0.91953892640297 85.468 19 Rb 0.64112152586217 0.25000000000000 0.08046107359703 85.468 20 Rb 0.14112152586217 0.25000000000000 0.41953892640297 85.468 21 Rb 0.44711323599861 0.45687842862863 0.70977158172431 85.468 22 Rb 0.94711323599861 0.04312157137137 0.79022841827569 85.468 23 Rb 0.05288676400139 0.54312157137137 0.20977158172431 85.468 24 Rb 0.55288676400139 0.95687842862863 0.29022841827569 85.468 25 Rb 0.44711323599861 0.04312157137137 0.70977158172431 85.468 26 Rb 0.05288676400139 0.95687842862863 0.20977158172431 85.468 27 Rb 0.94711323599861 0.45687842862863 0.79022841827569 85.468 28 Rb 0.85887847413783 0.75000000000000 0.58046107359703 85.468 29 Ta 0.78061691405447 0.75000000000000 0.01410968046628 180.948 30 Ta 0.28061691405447 0.75000000000000 0.48589031953372 180.948 31 Ta 0.71938308594553 0.25000000000000 0.51410968046628 180.948 32 Ta 0.21938308594553 0.25000000000000 0.98589031953372 180.948 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.103469100000002 0.000000000000000 0.000000000000000 b 0.000000000000000 11.008182820000000 0.000000000000000 c 0.000000000000000 0.000000000000000 19.326378219999999 Atomic positions (fractional): 1 S 0.40039822781461 0.75000000000000 0.12415109793359 32.065 > 1 2 S 0.90039822781461 0.75000000000000 0.12415109793359 32.065 > 1 3 S 0.40039822781461 0.75000000000000 0.62415109793359 32.065 > 1 4 S 0.90039822781461 0.75000000000000 0.62415109793359 32.065 > 1 5 S 0.15039822781461 0.75000000000000 0.12584890206641 32.065 > 5 6 S 0.65039822781461 0.75000000000000 0.12584890206641 32.065 > 5 7 S 0.15039822781461 0.75000000000000 0.62584890206641 32.065 > 5 8 S 0.65039822781461 0.75000000000000 0.62584890206641 32.065 > 5 9 S 0.34960177218539 0.25000000000000 0.37415109793359 32.065 > 9 10 S 0.84960177218539 0.25000000000000 0.37415109793359 32.065 > 9 11 S 0.34960177218539 0.25000000000000 0.87415109793359 32.065 > 9 12 S 0.84960177218539 0.25000000000000 0.87415109793359 32.065 > 9 13 S 0.09960177218539 0.25000000000000 0.37584890206641 32.065 > 13 14 S 0.59960177218539 0.25000000000000 0.37584890206641 32.065 > 13 15 S 0.09960177218539 0.25000000000000 0.87584890206641 32.065 > 13 16 S 0.59960177218539 0.25000000000000 0.87584890206641 32.065 > 13 17 S 0.24957599299481 0.75000000000000 0.29012325141540 32.065 > 17 18 S 0.74957599299481 0.75000000000000 0.29012325141540 32.065 > 17 19 S 0.24957599299481 0.75000000000000 0.79012325141540 32.065 > 17 20 S 0.74957599299481 0.75000000000000 0.79012325141540 32.065 > 17 21 S 0.49957599299481 0.75000000000000 0.45987674858460 32.065 > 21 22 S 0.99957599299481 0.75000000000000 0.45987674858460 32.065 > 21 23 S 0.49957599299481 0.75000000000000 0.95987674858460 32.065 > 21 24 S 0.99957599299481 0.75000000000000 0.95987674858460 32.065 > 21 25 S 0.00042400700519 0.25000000000000 0.04012325141540 32.065 > 25 26 S 0.50042400700519 0.25000000000000 0.04012325141540 32.065 > 25 27 S 0.00042400700519 0.25000000000000 0.54012325141540 32.065 > 25 28 S 0.50042400700519 0.25000000000000 0.54012325141540 32.065 > 25 29 S 0.25042400700519 0.25000000000000 0.20987674858460 32.065 > 29 30 S 0.75042400700519 0.25000000000000 0.20987674858460 32.065 > 29 31 S 0.25042400700519 0.25000000000000 0.70987674858460 32.065 > 29 32 S 0.75042400700519 0.25000000000000 0.70987674858460 32.065 > 29 33 S 0.16773909112720 0.07937344706406 0.02528852820132 32.065 > 33 34 S 0.66773909112720 0.07937344706406 0.02528852820132 32.065 > 33 35 S 0.16773909112720 0.07937344706406 0.52528852820132 32.065 > 33 36 S 0.66773909112720 0.07937344706406 0.52528852820132 32.065 > 33 37 S 0.41773909112720 0.42062655293594 0.22471147179868 32.065 > 37 38 S 0.91773909112720 0.42062655293594 0.22471147179868 32.065 > 37 39 S 0.41773909112720 0.42062655293594 0.72471147179868 32.065 > 37 40 S 0.91773909112720 0.42062655293594 0.72471147179868 32.065 > 37 41 S 0.08226090887280 0.92062655293594 0.27528852820132 32.065 > 41 42 S 0.58226090887280 0.92062655293594 0.27528852820132 32.065 > 41 43 S 0.08226090887280 0.92062655293594 0.77528852820132 32.065 > 41 44 S 0.58226090887280 0.92062655293594 0.77528852820132 32.065 > 41 45 S 0.33226090887280 0.57937344706406 0.47471147179868 32.065 > 45 46 S 0.83226090887280 0.57937344706406 0.47471147179868 32.065 > 45 47 S 0.33226090887280 0.57937344706406 0.97471147179868 32.065 > 45 48 S 0.83226090887280 0.57937344706406 0.97471147179868 32.065 > 45 49 S 0.33226090887280 0.92062655293594 0.47471147179868 32.065 > 49 50 S 0.83226090887280 0.92062655293594 0.47471147179868 32.065 > 49 51 S 0.33226090887280 0.92062655293594 0.97471147179868 32.065 > 49 52 S 0.83226090887280 0.92062655293594 0.97471147179868 32.065 > 49 53 S 0.16773909112720 0.42062655293594 0.02528852820132 32.065 > 53 54 S 0.66773909112720 0.42062655293594 0.02528852820132 32.065 > 53 55 S 0.16773909112720 0.42062655293594 0.52528852820132 32.065 > 53 56 S 0.66773909112720 0.42062655293594 0.52528852820132 32.065 > 53 57 S 0.41773909112720 0.07937344706406 0.22471147179868 32.065 > 57 58 S 0.91773909112720 0.07937344706406 0.22471147179868 32.065 > 57 59 S 0.41773909112720 0.07937344706406 0.72471147179868 32.065 > 57 60 S 0.91773909112720 0.07937344706406 0.72471147179868 32.065 > 57 61 S 0.08226090887280 0.57937344706406 0.27528852820132 32.065 > 61 62 S 0.58226090887280 0.57937344706406 0.27528852820132 32.065 > 61 63 S 0.08226090887280 0.57937344706406 0.77528852820132 32.065 > 61 64 S 0.58226090887280 0.57937344706406 0.77528852820132 32.065 > 61 65 Rb 0.27644338200070 0.54312157137137 0.14511420913784 85.468 > 65 66 Rb 0.77644338200070 0.54312157137137 0.14511420913784 85.468 > 65 67 Rb 0.27644338200070 0.54312157137137 0.64511420913784 85.468 > 65 68 Rb 0.77644338200070 0.54312157137137 0.64511420913784 85.468 > 65 69 Rb 0.17943923706891 0.75000000000000 0.45976946320148 85.468 > 69 70 Rb 0.67943923706891 0.75000000000000 0.45976946320148 85.468 > 69 71 Rb 0.17943923706891 0.75000000000000 0.95976946320148 85.468 > 69 72 Rb 0.67943923706891 0.75000000000000 0.95976946320148 85.468 > 69 73 Rb 0.32056076293109 0.25000000000000 0.04023053679852 85.468 > 73 74 Rb 0.82056076293109 0.25000000000000 0.04023053679852 85.468 > 73 75 Rb 0.32056076293109 0.25000000000000 0.54023053679852 85.468 > 73 76 Rb 0.82056076293109 0.25000000000000 0.54023053679852 85.468 > 73 77 Rb 0.07056076293109 0.25000000000000 0.20976946320148 85.468 > 77 78 Rb 0.57056076293109 0.25000000000000 0.20976946320148 85.468 > 77 79 Rb 0.07056076293109 0.25000000000000 0.70976946320148 85.468 > 77 80 Rb 0.57056076293109 0.25000000000000 0.70976946320148 85.468 > 77 81 Rb 0.22355661799930 0.45687842862863 0.35488579086216 85.468 > 81 82 Rb 0.72355661799930 0.45687842862863 0.35488579086216 85.468 > 81 83 Rb 0.22355661799930 0.45687842862863 0.85488579086216 85.468 > 81 84 Rb 0.72355661799930 0.45687842862863 0.85488579086216 85.468 > 81 85 Rb 0.47355661799930 0.04312157137137 0.39511420913784 85.468 > 85 86 Rb 0.97355661799930 0.04312157137137 0.39511420913784 85.468 > 85 87 Rb 0.47355661799930 0.04312157137137 0.89511420913784 85.468 > 85 88 Rb 0.97355661799930 0.04312157137137 0.89511420913784 85.468 > 85 89 Rb 0.02644338200070 0.54312157137137 0.10488579086216 85.468 > 89 90 Rb 0.52644338200070 0.54312157137137 0.10488579086216 85.468 > 89 91 Rb 0.02644338200070 0.54312157137137 0.60488579086216 85.468 > 89 92 Rb 0.52644338200070 0.54312157137137 0.60488579086216 85.468 > 89 93 Rb 0.27644338200070 0.95687842862863 0.14511420913784 85.468 > 93 94 Rb 0.77644338200070 0.95687842862863 0.14511420913784 85.468 > 93 95 Rb 0.27644338200070 0.95687842862863 0.64511420913784 85.468 > 93 96 Rb 0.77644338200070 0.95687842862863 0.64511420913784 85.468 > 93 97 Rb 0.22355661799930 0.04312157137137 0.35488579086216 85.468 > 97 98 Rb 0.72355661799930 0.04312157137137 0.35488579086216 85.468 > 97 99 Rb 0.22355661799930 0.04312157137137 0.85488579086216 85.468 > 97 100 Rb 0.72355661799930 0.04312157137137 0.85488579086216 85.468 > 97 101 Rb 0.02644338200070 0.95687842862863 0.10488579086216 85.468 > 101 102 Rb 0.52644338200070 0.95687842862863 0.10488579086216 85.468 > 101 103 Rb 0.02644338200070 0.95687842862863 0.60488579086216 85.468 > 101 104 Rb 0.52644338200070 0.95687842862863 0.60488579086216 85.468 > 101 105 Rb 0.47355661799930 0.45687842862863 0.39511420913784 85.468 > 105 106 Rb 0.97355661799930 0.45687842862863 0.39511420913784 85.468 > 105 107 Rb 0.47355661799930 0.45687842862863 0.89511420913784 85.468 > 105 108 Rb 0.97355661799930 0.45687842862863 0.89511420913784 85.468 > 105 109 Rb 0.42943923706891 0.75000000000000 0.29023053679852 85.468 > 109 110 Rb 0.92943923706891 0.75000000000000 0.29023053679852 85.468 > 109 111 Rb 0.42943923706891 0.75000000000000 0.79023053679852 85.468 > 109 112 Rb 0.92943923706891 0.75000000000000 0.79023053679852 85.468 > 109 113 Ta 0.39030845702724 0.75000000000000 0.00705484023314 180.948 > 113 114 Ta 0.89030845702724 0.75000000000000 0.00705484023314 180.948 > 113 115 Ta 0.39030845702724 0.75000000000000 0.50705484023314 180.948 > 113 116 Ta 0.89030845702724 0.75000000000000 0.50705484023314 180.948 > 113 117 Ta 0.14030845702724 0.75000000000000 0.24294515976686 180.948 > 117 118 Ta 0.64030845702724 0.75000000000000 0.24294515976686 180.948 > 117 119 Ta 0.14030845702724 0.75000000000000 0.74294515976686 180.948 > 117 120 Ta 0.64030845702724 0.75000000000000 0.74294515976686 180.948 > 117 121 Ta 0.35969154297276 0.25000000000000 0.25705484023314 180.948 > 121 122 Ta 0.85969154297276 0.25000000000000 0.25705484023314 180.948 > 121 123 Ta 0.35969154297276 0.25000000000000 0.75705484023314 180.948 > 121 124 Ta 0.85969154297276 0.25000000000000 0.75705484023314 180.948 > 121 125 Ta 0.10969154297276 0.25000000000000 0.49294515976686 180.948 > 125 126 Ta 0.60969154297276 0.25000000000000 0.49294515976686 180.948 > 125 127 Ta 0.10969154297276 0.25000000000000 0.99294515976686 180.948 > 125 128 Ta 0.60969154297276 0.25000000000000 0.99294515976686 180.948 > 125 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.6657627 0.0000000 0.0000000 0.0000000 3.7263834 0.0000000 0.0000000 0.0000000 3.6125115 -------------------------- Born effective charges -------------------------- 1 S -0.8633548 0.0000000 -0.1533895 0.0000000 -0.8062822 0.0000000 -0.1456482 -0.0000000 -2.8002076 2 S -0.8633548 0.0000000 0.1533895 0.0000000 -0.8062822 0.0000000 0.1456482 -0.0000000 -2.8002076 3 S -0.8633548 0.0000000 0.1533895 0.0000000 -0.8062822 0.0000000 0.1456482 -0.0000000 -2.8002076 4 S -0.8633548 0.0000000 -0.1533895 0.0000000 -0.8062822 0.0000000 -0.1456482 -0.0000000 -2.8002076 5 S -2.4202265 0.0000000 -0.6894786 0.0000000 -0.8239896 0.0000000 -0.5472552 -0.0000000 -1.1534718 6 S -2.4202265 0.0000000 0.6894786 0.0000000 -0.8239896 0.0000000 0.5472552 -0.0000000 -1.1534718 7 S -2.4202265 0.0000000 0.6894786 0.0000000 -0.8239896 0.0000000 0.5472552 -0.0000000 -1.1534718 8 S -2.4202265 0.0000000 -0.6894786 0.0000000 -0.8239896 0.0000000 -0.5472552 -0.0000000 -1.1534718 9 S -1.3157303 0.6925698 -0.2597891 0.9123873 -2.2320740 0.5114469 -0.2725201 0.5810268 -0.9582711 10 S -1.3157303 -0.6925698 0.2597891 -0.9123873 -2.2320740 0.5114469 0.2725201 0.5810268 -0.9582711 11 S -1.3157303 0.6925698 0.2597891 0.9123873 -2.2320740 -0.5114469 0.2725201 -0.5810268 -0.9582711 12 S -1.3157303 -0.6925698 -0.2597891 -0.9123873 -2.2320740 -0.5114469 -0.2725201 -0.5810268 -0.9582711 13 S -1.3157303 0.6925698 -0.2597891 0.9123873 -2.2320740 0.5114469 -0.2725201 0.5810268 -0.9582711 14 S -1.3157303 -0.6925698 -0.2597891 -0.9123873 -2.2320740 -0.5114469 -0.2725201 -0.5810268 -0.9582711 15 S -1.3157303 0.6925698 0.2597891 0.9123873 -2.2320740 -0.5114469 0.2725201 -0.5810268 -0.9582711 16 S -1.3157303 -0.6925698 0.2597891 -0.9123873 -2.2320740 0.5114469 0.2725201 0.5810268 -0.9582711 17 Rb 1.1434576 -0.2010014 -0.0439125 -0.0385375 1.2722935 -0.0755654 -0.1227775 -0.1011626 1.0972859 18 Rb 1.5108149 0.0000000 0.0062980 0.0000000 1.1628926 0.0000000 -0.0850427 -0.0000000 1.5128679 19 Rb 1.5108149 0.0000000 0.0062980 0.0000000 1.1628926 0.0000000 -0.0850427 -0.0000000 1.5128679 20 Rb 1.5108149 0.0000000 -0.0062980 0.0000000 1.1628926 0.0000000 0.0850427 -0.0000000 1.5128679 21 Rb 1.1434576 -0.2010014 -0.0439125 -0.0385375 1.2722935 -0.0755654 -0.1227775 -0.1011626 1.0972859 22 Rb 1.1434576 0.2010014 0.0439125 0.0385375 1.2722935 -0.0755654 0.1227775 -0.1011626 1.0972859 23 Rb 1.1434576 -0.2010014 0.0439125 -0.0385375 1.2722935 0.0755654 0.1227775 0.1011626 1.0972859 24 Rb 1.1434576 0.2010014 -0.0439125 0.0385375 1.2722935 0.0755654 -0.1227775 0.1011626 1.0972859 25 Rb 1.1434576 0.2010014 -0.0439125 0.0385375 1.2722935 0.0755654 -0.1227775 0.1011626 1.0972859 26 Rb 1.1434576 0.2010014 0.0439125 0.0385375 1.2722935 -0.0755654 0.1227775 -0.1011626 1.0972859 27 Rb 1.1434576 -0.2010014 0.0439125 -0.0385375 1.2722935 0.0755654 0.1227775 0.1011626 1.0972859 28 Rb 1.5108149 0.0000000 -0.0062980 0.0000000 1.1628926 0.0000000 0.0850427 -0.0000000 1.5128679 29 Ta 2.1173117 0.0000000 -0.0215742 0.0000000 2.3869404 0.0000000 0.0855212 -0.0000000 2.1627820 30 Ta 2.1173117 0.0000000 0.0215742 0.0000000 2.3869404 0.0000000 -0.0855212 -0.0000000 2.1627820 31 Ta 2.1173117 0.0000000 0.0215742 0.0000000 2.3869404 0.0000000 -0.0855212 -0.0000000 2.1627820 32 Ta 2.1173117 0.0000000 -0.0215742 0.0000000 2.3869404 0.0000000 0.0855212 -0.0000000 2.1627820 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 69, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 113, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000001 (zzz) -0.00000001 (zzz) -0.00000001 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zx) -0.00000000 (zx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 03:06:02]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 03:06:03]------------------------- 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): [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.551734550000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.008182820000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.663189109999999 Atomic positions (fractional): 1 S 0.80079645562922 0.75000000000000 0.24830219586719 32.065 2 S 0.30079645562922 0.75000000000000 0.25169780413281 32.065 3 S 0.69920354437078 0.25000000000000 0.74830219586719 32.065 4 S 0.19920354437078 0.25000000000000 0.75169780413281 32.065 5 S 0.49915198598963 0.75000000000000 0.58024650283079 32.065 6 S 0.99915198598963 0.75000000000000 0.91975349716921 32.065 7 S 0.00084801401037 0.25000000000000 0.08024650283079 32.065 8 S 0.50084801401037 0.25000000000000 0.41975349716921 32.065 9 S 0.33547818225440 0.07937344706406 0.05057705640263 32.065 10 S 0.83547818225440 0.42062655293594 0.44942294359737 32.065 11 S 0.16452181774560 0.92062655293594 0.55057705640263 32.065 12 S 0.66452181774560 0.57937344706406 0.94942294359737 32.065 13 S 0.66452181774560 0.92062655293594 0.94942294359737 32.065 14 S 0.33547818225440 0.42062655293594 0.05057705640263 32.065 15 S 0.83547818225440 0.07937344706406 0.44942294359737 32.065 16 S 0.16452181774560 0.57937344706406 0.55057705640263 32.065 17 Rb 0.55288676400139 0.54312157137137 0.29022841827569 85.468 18 Rb 0.35887847413783 0.75000000000000 0.91953892640297 85.468 19 Rb 0.64112152586217 0.25000000000000 0.08046107359703 85.468 20 Rb 0.14112152586217 0.25000000000000 0.41953892640297 85.468 21 Rb 0.44711323599861 0.45687842862863 0.70977158172431 85.468 22 Rb 0.94711323599861 0.04312157137137 0.79022841827569 85.468 23 Rb 0.05288676400139 0.54312157137137 0.20977158172431 85.468 24 Rb 0.55288676400139 0.95687842862863 0.29022841827569 85.468 25 Rb 0.44711323599861 0.04312157137137 0.70977158172431 85.468 26 Rb 0.05288676400139 0.95687842862863 0.20977158172431 85.468 27 Rb 0.94711323599861 0.45687842862863 0.79022841827569 85.468 28 Rb 0.85887847413783 0.75000000000000 0.58046107359703 85.468 29 Ta 0.78061691405447 0.75000000000000 0.01410968046628 180.948 30 Ta 0.28061691405447 0.75000000000000 0.48589031953372 180.948 31 Ta 0.71938308594553 0.25000000000000 0.51410968046628 180.948 32 Ta 0.21938308594553 0.25000000000000 0.98589031953372 180.948 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.103469100000002 0.000000000000000 0.000000000000000 b 0.000000000000000 11.008182820000000 0.000000000000000 c 0.000000000000000 0.000000000000000 19.326378219999999 Atomic positions (fractional): 1 S 0.40039822781461 0.75000000000000 0.12415109793359 32.065 > 1 2 S 0.90039822781461 0.75000000000000 0.12415109793359 32.065 > 1 3 S 0.40039822781461 0.75000000000000 0.62415109793359 32.065 > 1 4 S 0.90039822781461 0.75000000000000 0.62415109793359 32.065 > 1 5 S 0.15039822781461 0.75000000000000 0.12584890206641 32.065 > 5 6 S 0.65039822781461 0.75000000000000 0.12584890206641 32.065 > 5 7 S 0.15039822781461 0.75000000000000 0.62584890206641 32.065 > 5 8 S 0.65039822781461 0.75000000000000 0.62584890206641 32.065 > 5 9 S 0.34960177218539 0.25000000000000 0.37415109793359 32.065 > 9 10 S 0.84960177218539 0.25000000000000 0.37415109793359 32.065 > 9 11 S 0.34960177218539 0.25000000000000 0.87415109793359 32.065 > 9 12 S 0.84960177218539 0.25000000000000 0.87415109793359 32.065 > 9 13 S 0.09960177218539 0.25000000000000 0.37584890206641 32.065 > 13 14 S 0.59960177218539 0.25000000000000 0.37584890206641 32.065 > 13 15 S 0.09960177218539 0.25000000000000 0.87584890206641 32.065 > 13 16 S 0.59960177218539 0.25000000000000 0.87584890206641 32.065 > 13 17 S 0.24957599299481 0.75000000000000 0.29012325141540 32.065 > 17 18 S 0.74957599299481 0.75000000000000 0.29012325141540 32.065 > 17 19 S 0.24957599299481 0.75000000000000 0.79012325141540 32.065 > 17 20 S 0.74957599299481 0.75000000000000 0.79012325141540 32.065 > 17 21 S 0.49957599299481 0.75000000000000 0.45987674858460 32.065 > 21 22 S 0.99957599299481 0.75000000000000 0.45987674858460 32.065 > 21 23 S 0.49957599299481 0.75000000000000 0.95987674858460 32.065 > 21 24 S 0.99957599299481 0.75000000000000 0.95987674858460 32.065 > 21 25 S 0.00042400700519 0.25000000000000 0.04012325141540 32.065 > 25 26 S 0.50042400700519 0.25000000000000 0.04012325141540 32.065 > 25 27 S 0.00042400700519 0.25000000000000 0.54012325141540 32.065 > 25 28 S 0.50042400700519 0.25000000000000 0.54012325141540 32.065 > 25 29 S 0.25042400700519 0.25000000000000 0.20987674858460 32.065 > 29 30 S 0.75042400700519 0.25000000000000 0.20987674858460 32.065 > 29 31 S 0.25042400700519 0.25000000000000 0.70987674858460 32.065 > 29 32 S 0.75042400700519 0.25000000000000 0.70987674858460 32.065 > 29 33 S 0.16773909112720 0.07937344706406 0.02528852820132 32.065 > 33 34 S 0.66773909112720 0.07937344706406 0.02528852820132 32.065 > 33 35 S 0.16773909112720 0.07937344706406 0.52528852820132 32.065 > 33 36 S 0.66773909112720 0.07937344706406 0.52528852820132 32.065 > 33 37 S 0.41773909112720 0.42062655293594 0.22471147179868 32.065 > 37 38 S 0.91773909112720 0.42062655293594 0.22471147179868 32.065 > 37 39 S 0.41773909112720 0.42062655293594 0.72471147179868 32.065 > 37 40 S 0.91773909112720 0.42062655293594 0.72471147179868 32.065 > 37 41 S 0.08226090887280 0.92062655293594 0.27528852820132 32.065 > 41 42 S 0.58226090887280 0.92062655293594 0.27528852820132 32.065 > 41 43 S 0.08226090887280 0.92062655293594 0.77528852820132 32.065 > 41 44 S 0.58226090887280 0.92062655293594 0.77528852820132 32.065 > 41 45 S 0.33226090887280 0.57937344706406 0.47471147179868 32.065 > 45 46 S 0.83226090887280 0.57937344706406 0.47471147179868 32.065 > 45 47 S 0.33226090887280 0.57937344706406 0.97471147179868 32.065 > 45 48 S 0.83226090887280 0.57937344706406 0.97471147179868 32.065 > 45 49 S 0.33226090887280 0.92062655293594 0.47471147179868 32.065 > 49 50 S 0.83226090887280 0.92062655293594 0.47471147179868 32.065 > 49 51 S 0.33226090887280 0.92062655293594 0.97471147179868 32.065 > 49 52 S 0.83226090887280 0.92062655293594 0.97471147179868 32.065 > 49 53 S 0.16773909112720 0.42062655293594 0.02528852820132 32.065 > 53 54 S 0.66773909112720 0.42062655293594 0.02528852820132 32.065 > 53 55 S 0.16773909112720 0.42062655293594 0.52528852820132 32.065 > 53 56 S 0.66773909112720 0.42062655293594 0.52528852820132 32.065 > 53 57 S 0.41773909112720 0.07937344706406 0.22471147179868 32.065 > 57 58 S 0.91773909112720 0.07937344706406 0.22471147179868 32.065 > 57 59 S 0.41773909112720 0.07937344706406 0.72471147179868 32.065 > 57 60 S 0.91773909112720 0.07937344706406 0.72471147179868 32.065 > 57 61 S 0.08226090887280 0.57937344706406 0.27528852820132 32.065 > 61 62 S 0.58226090887280 0.57937344706406 0.27528852820132 32.065 > 61 63 S 0.08226090887280 0.57937344706406 0.77528852820132 32.065 > 61 64 S 0.58226090887280 0.57937344706406 0.77528852820132 32.065 > 61 65 Rb 0.27644338200070 0.54312157137137 0.14511420913784 85.468 > 65 66 Rb 0.77644338200070 0.54312157137137 0.14511420913784 85.468 > 65 67 Rb 0.27644338200070 0.54312157137137 0.64511420913784 85.468 > 65 68 Rb 0.77644338200070 0.54312157137137 0.64511420913784 85.468 > 65 69 Rb 0.17943923706891 0.75000000000000 0.45976946320148 85.468 > 69 70 Rb 0.67943923706891 0.75000000000000 0.45976946320148 85.468 > 69 71 Rb 0.17943923706891 0.75000000000000 0.95976946320148 85.468 > 69 72 Rb 0.67943923706891 0.75000000000000 0.95976946320148 85.468 > 69 73 Rb 0.32056076293109 0.25000000000000 0.04023053679852 85.468 > 73 74 Rb 0.82056076293109 0.25000000000000 0.04023053679852 85.468 > 73 75 Rb 0.32056076293109 0.25000000000000 0.54023053679852 85.468 > 73 76 Rb 0.82056076293109 0.25000000000000 0.54023053679852 85.468 > 73 77 Rb 0.07056076293109 0.25000000000000 0.20976946320148 85.468 > 77 78 Rb 0.57056076293109 0.25000000000000 0.20976946320148 85.468 > 77 79 Rb 0.07056076293109 0.25000000000000 0.70976946320148 85.468 > 77 80 Rb 0.57056076293109 0.25000000000000 0.70976946320148 85.468 > 77 81 Rb 0.22355661799930 0.45687842862863 0.35488579086216 85.468 > 81 82 Rb 0.72355661799930 0.45687842862863 0.35488579086216 85.468 > 81 83 Rb 0.22355661799930 0.45687842862863 0.85488579086216 85.468 > 81 84 Rb 0.72355661799930 0.45687842862863 0.85488579086216 85.468 > 81 85 Rb 0.47355661799930 0.04312157137137 0.39511420913784 85.468 > 85 86 Rb 0.97355661799930 0.04312157137137 0.39511420913784 85.468 > 85 87 Rb 0.47355661799930 0.04312157137137 0.89511420913784 85.468 > 85 88 Rb 0.97355661799930 0.04312157137137 0.89511420913784 85.468 > 85 89 Rb 0.02644338200070 0.54312157137137 0.10488579086216 85.468 > 89 90 Rb 0.52644338200070 0.54312157137137 0.10488579086216 85.468 > 89 91 Rb 0.02644338200070 0.54312157137137 0.60488579086216 85.468 > 89 92 Rb 0.52644338200070 0.54312157137137 0.60488579086216 85.468 > 89 93 Rb 0.27644338200070 0.95687842862863 0.14511420913784 85.468 > 93 94 Rb 0.77644338200070 0.95687842862863 0.14511420913784 85.468 > 93 95 Rb 0.27644338200070 0.95687842862863 0.64511420913784 85.468 > 93 96 Rb 0.77644338200070 0.95687842862863 0.64511420913784 85.468 > 93 97 Rb 0.22355661799930 0.04312157137137 0.35488579086216 85.468 > 97 98 Rb 0.72355661799930 0.04312157137137 0.35488579086216 85.468 > 97 99 Rb 0.22355661799930 0.04312157137137 0.85488579086216 85.468 > 97 100 Rb 0.72355661799930 0.04312157137137 0.85488579086216 85.468 > 97 101 Rb 0.02644338200070 0.95687842862863 0.10488579086216 85.468 > 101 102 Rb 0.52644338200070 0.95687842862863 0.10488579086216 85.468 > 101 103 Rb 0.02644338200070 0.95687842862863 0.60488579086216 85.468 > 101 104 Rb 0.52644338200070 0.95687842862863 0.60488579086216 85.468 > 101 105 Rb 0.47355661799930 0.45687842862863 0.39511420913784 85.468 > 105 106 Rb 0.97355661799930 0.45687842862863 0.39511420913784 85.468 > 105 107 Rb 0.47355661799930 0.45687842862863 0.89511420913784 85.468 > 105 108 Rb 0.97355661799930 0.45687842862863 0.89511420913784 85.468 > 105 109 Rb 0.42943923706891 0.75000000000000 0.29023053679852 85.468 > 109 110 Rb 0.92943923706891 0.75000000000000 0.29023053679852 85.468 > 109 111 Rb 0.42943923706891 0.75000000000000 0.79023053679852 85.468 > 109 112 Rb 0.92943923706891 0.75000000000000 0.79023053679852 85.468 > 109 113 Ta 0.39030845702724 0.75000000000000 0.00705484023314 180.948 > 113 114 Ta 0.89030845702724 0.75000000000000 0.00705484023314 180.948 > 113 115 Ta 0.39030845702724 0.75000000000000 0.50705484023314 180.948 > 113 116 Ta 0.89030845702724 0.75000000000000 0.50705484023314 180.948 > 113 117 Ta 0.14030845702724 0.75000000000000 0.24294515976686 180.948 > 117 118 Ta 0.64030845702724 0.75000000000000 0.24294515976686 180.948 > 117 119 Ta 0.14030845702724 0.75000000000000 0.74294515976686 180.948 > 117 120 Ta 0.64030845702724 0.75000000000000 0.74294515976686 180.948 > 117 121 Ta 0.35969154297276 0.25000000000000 0.25705484023314 180.948 > 121 122 Ta 0.85969154297276 0.25000000000000 0.25705484023314 180.948 > 121 123 Ta 0.35969154297276 0.25000000000000 0.75705484023314 180.948 > 121 124 Ta 0.85969154297276 0.25000000000000 0.75705484023314 180.948 > 121 125 Ta 0.10969154297276 0.25000000000000 0.49294515976686 180.948 > 125 126 Ta 0.60969154297276 0.25000000000000 0.49294515976686 180.948 > 125 127 Ta 0.10969154297276 0.25000000000000 0.99294515976686 180.948 > 125 128 Ta 0.60969154297276 0.25000000000000 0.99294515976686 180.948 > 125 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.6657627 0.0000000 0.0000000 0.0000000 3.7263834 0.0000000 0.0000000 0.0000000 3.6125115 -------------------------- Born effective charges -------------------------- 1 S -0.8633548 0.0000000 -0.1533895 0.0000000 -0.8062822 0.0000000 -0.1456482 -0.0000000 -2.8002076 2 S -0.8633548 0.0000000 0.1533895 0.0000000 -0.8062822 0.0000000 0.1456482 -0.0000000 -2.8002076 3 S -0.8633548 0.0000000 0.1533895 0.0000000 -0.8062822 0.0000000 0.1456482 -0.0000000 -2.8002076 4 S -0.8633548 0.0000000 -0.1533895 0.0000000 -0.8062822 0.0000000 -0.1456482 -0.0000000 -2.8002076 5 S -2.4202265 0.0000000 -0.6894786 0.0000000 -0.8239896 0.0000000 -0.5472552 -0.0000000 -1.1534718 6 S -2.4202265 0.0000000 0.6894786 0.0000000 -0.8239896 0.0000000 0.5472552 -0.0000000 -1.1534718 7 S -2.4202265 0.0000000 0.6894786 0.0000000 -0.8239896 0.0000000 0.5472552 -0.0000000 -1.1534718 8 S -2.4202265 0.0000000 -0.6894786 0.0000000 -0.8239896 0.0000000 -0.5472552 -0.0000000 -1.1534718 9 S -1.3157303 0.6925698 -0.2597891 0.9123873 -2.2320740 0.5114469 -0.2725201 0.5810268 -0.9582711 10 S -1.3157303 -0.6925698 0.2597891 -0.9123873 -2.2320740 0.5114469 0.2725201 0.5810268 -0.9582711 11 S -1.3157303 0.6925698 0.2597891 0.9123873 -2.2320740 -0.5114469 0.2725201 -0.5810268 -0.9582711 12 S -1.3157303 -0.6925698 -0.2597891 -0.9123873 -2.2320740 -0.5114469 -0.2725201 -0.5810268 -0.9582711 13 S -1.3157303 0.6925698 -0.2597891 0.9123873 -2.2320740 0.5114469 -0.2725201 0.5810268 -0.9582711 14 S -1.3157303 -0.6925698 -0.2597891 -0.9123873 -2.2320740 -0.5114469 -0.2725201 -0.5810268 -0.9582711 15 S -1.3157303 0.6925698 0.2597891 0.9123873 -2.2320740 -0.5114469 0.2725201 -0.5810268 -0.9582711 16 S -1.3157303 -0.6925698 0.2597891 -0.9123873 -2.2320740 0.5114469 0.2725201 0.5810268 -0.9582711 17 Rb 1.1434576 -0.2010014 -0.0439125 -0.0385375 1.2722935 -0.0755654 -0.1227775 -0.1011626 1.0972859 18 Rb 1.5108149 0.0000000 0.0062980 0.0000000 1.1628926 0.0000000 -0.0850427 -0.0000000 1.5128679 19 Rb 1.5108149 0.0000000 0.0062980 0.0000000 1.1628926 0.0000000 -0.0850427 -0.0000000 1.5128679 20 Rb 1.5108149 0.0000000 -0.0062980 0.0000000 1.1628926 0.0000000 0.0850427 -0.0000000 1.5128679 21 Rb 1.1434576 -0.2010014 -0.0439125 -0.0385375 1.2722935 -0.0755654 -0.1227775 -0.1011626 1.0972859 22 Rb 1.1434576 0.2010014 0.0439125 0.0385375 1.2722935 -0.0755654 0.1227775 -0.1011626 1.0972859 23 Rb 1.1434576 -0.2010014 0.0439125 -0.0385375 1.2722935 0.0755654 0.1227775 0.1011626 1.0972859 24 Rb 1.1434576 0.2010014 -0.0439125 0.0385375 1.2722935 0.0755654 -0.1227775 0.1011626 1.0972859 25 Rb 1.1434576 0.2010014 -0.0439125 0.0385375 1.2722935 0.0755654 -0.1227775 0.1011626 1.0972859 26 Rb 1.1434576 0.2010014 0.0439125 0.0385375 1.2722935 -0.0755654 0.1227775 -0.1011626 1.0972859 27 Rb 1.1434576 -0.2010014 0.0439125 -0.0385375 1.2722935 0.0755654 0.1227775 0.1011626 1.0972859 28 Rb 1.5108149 0.0000000 -0.0062980 0.0000000 1.1628926 0.0000000 0.0850427 -0.0000000 1.5128679 29 Ta 2.1173117 0.0000000 -0.0215742 0.0000000 2.3869404 0.0000000 0.0855212 -0.0000000 2.1627820 30 Ta 2.1173117 0.0000000 0.0215742 0.0000000 2.3869404 0.0000000 -0.0855212 -0.0000000 2.1627820 31 Ta 2.1173117 0.0000000 0.0215742 0.0000000 2.3869404 0.0000000 -0.0855212 -0.0000000 2.1627820 32 Ta 2.1173117 0.0000000 -0.0215742 0.0000000 2.3869404 0.0000000 0.0855212 -0.0000000 2.1627820 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (zzz) -0.00000001 (zzz) -0.00000001 (zzz) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 5 5 5 ] 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: 0.41, Number of G-points: 277, Lambda: 0.08 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/27) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 27 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 0.551 ( 0.000 0.000 0.000) 0.000 0.680 ( 0.000 0.000 0.000) 0.000 0.997 ( 0.000 0.000 0.000) 0.000 1.041 ( 0.000 0.000 0.000) 0.000 1.070 ( 0.000 0.000 0.000) 0.000 1.200 ( 0.000 0.000 0.000) 0.000 1.281 ( 0.000 0.000 0.000) 0.000 1.317 ( 0.000 0.000 0.000) 0.000 1.372 ( 0.000 0.000 0.000) 0.000 1.447 ( 0.000 0.000 0.000) 0.000 1.452 ( 0.000 0.000 0.000) 0.000 1.545 ( 0.000 0.000 0.000) 0.000 1.595 ( 0.000 0.000 0.000) 0.000 1.638 ( 0.000 0.000 0.000) 0.000 1.647 ( 0.000 0.000 0.000) 0.000 1.663 ( 0.000 0.000 0.000) 0.000 1.671 ( 0.000 0.000 0.000) 0.000 1.680 ( 0.000 0.000 0.000) 0.000 1.795 ( 0.000 0.000 0.000) 0.000 1.824 ( 0.000 0.000 0.000) 0.000 1.889 ( 0.000 0.000 0.000) 0.000 1.899 ( 0.000 0.000 0.000) 0.000 1.904 ( 0.000 0.000 0.000) 0.000 1.918 ( 0.000 0.000 0.000) 0.000 1.931 ( 0.000 0.000 0.000) 0.000 1.995 ( 0.000 0.000 0.000) 0.000 2.005 ( 0.000 0.000 0.000) 0.000 2.099 ( 0.000 0.000 0.000) 0.000 2.120 ( 0.000 0.000 0.000) 0.000 2.133 ( 0.000 0.000 0.000) 0.000 2.168 ( 0.000 0.000 0.000) 0.000 2.169 ( 0.000 0.000 0.000) 0.000 2.246 ( 0.000 0.000 0.000) 0.000 2.306 ( 0.000 0.000 0.000) 0.000 2.355 ( 0.000 0.000 0.000) 0.000 2.374 ( 0.000 0.000 0.000) 0.000 2.461 ( 0.000 0.000 0.000) 0.000 2.485 ( 0.000 0.000 0.000) 0.000 2.488 ( 0.000 0.000 0.000) 0.000 2.544 ( 0.000 0.000 0.000) 0.000 2.556 ( 0.000 0.000 0.000) 0.000 2.605 ( 0.000 0.000 0.000) 0.000 2.635 ( 0.000 0.000 0.000) 0.000 2.767 ( 0.000 0.000 0.000) 0.000 2.780 ( 0.000 0.000 0.000) 0.000 2.814 ( 0.000 0.000 0.000) 0.000 2.821 ( 0.000 0.000 0.000) 0.000 2.848 ( 0.000 0.000 0.000) 0.000 2.898 ( 0.000 0.000 0.000) 0.000 2.927 ( 0.000 0.000 0.000) 0.000 3.075 ( 0.000 0.000 0.000) 0.000 3.110 ( 0.000 0.000 0.000) 0.000 3.113 ( 0.000 0.000 0.000) 0.000 3.116 ( 0.000 0.000 0.000) 0.000 3.154 ( 0.000 0.000 0.000) 0.000 3.222 ( 0.000 0.000 0.000) 0.000 3.404 ( 0.000 0.000 0.000) 0.000 4.545 ( 0.000 0.000 0.000) 0.000 4.615 ( 0.000 0.000 0.000) 0.000 4.644 ( 0.000 0.000 0.000) 0.000 4.777 ( 0.000 0.000 0.000) 0.000 4.836 ( 0.000 0.000 0.000) 0.000 4.844 ( 0.000 0.000 0.000) 0.000 4.939 ( 0.000 0.000 0.000) 0.000 4.953 ( 0.000 0.000 0.000) 0.000 5.005 ( 0.000 0.000 0.000) 0.000 5.034 ( 0.000 0.000 0.000) 0.000 5.048 ( 0.000 0.000 0.000) 0.000 5.124 ( 0.000 0.000 0.000) 0.000 5.166 ( 0.000 0.000 0.000) 0.000 5.194 ( 0.000 0.000 0.000) 0.000 5.195 ( 0.000 0.000 0.000) 0.000 5.265 ( 0.000 0.000 0.000) 0.000 5.282 ( 0.000 0.000 0.000) 0.000 5.365 ( 0.000 0.000 0.000) 0.000 5.372 ( 0.000 0.000 0.000) 0.000 5.385 ( 0.000 0.000 0.000) 0.000 12.315 ( 0.000 0.000 0.000) 0.000 12.321 ( 0.000 0.000 0.000) 0.000 12.321 ( 0.000 0.000 0.000) 0.000 12.325 ( 0.000 0.000 0.000) 0.000 12.352 ( 0.000 0.000 0.000) 0.000 12.411 ( 0.000 0.000 0.000) 0.000 12.456 ( 0.000 0.000 0.000) 0.000 12.554 ( 0.000 0.000 0.000) 0.000 12.698 ( 0.000 0.000 0.000) 0.000 12.707 ( 0.000 0.000 0.000) 0.000 12.836 ( 0.000 0.000 0.000) 0.000 12.881 ( 0.000 0.000 0.000) 0.000 13.069 ( 0.000 0.000 0.000) 0.000 13.085 ( 0.000 0.000 0.000) 0.000 13.095 ( 0.000 0.000 0.000) 0.000 13.098 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/27) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.255 ( 11.157 0.000 0.000) 11.157 0.305 ( 14.838 0.000 0.000) 14.838 0.532 ( -1.356 0.000 0.000) 1.356 0.617 ( 28.223 0.000 0.000) 28.223 0.735 ( 4.802 0.000 0.000) 4.802 0.996 ( -0.327 0.000 0.000) 0.327 1.058 ( 1.666 0.000 0.000) 1.666 1.190 ( 10.130 0.000 0.000) 10.130 1.216 ( -10.384 0.000 0.000) 10.384 1.247 ( 4.274 0.000 0.000) 4.274 1.295 ( -0.364 0.000 0.000) 0.364 1.377 ( -3.266 0.000 0.000) 3.266 1.383 ( 3.155 0.000 0.000) 3.155 1.457 ( -0.652 0.000 0.000) 0.652 1.528 ( -1.012 0.000 0.000) 1.012 1.538 ( -8.255 0.000 0.000) 8.255 1.604 ( -0.706 0.000 0.000) 0.706 1.639 ( 0.101 0.000 0.000) 0.101 1.679 ( -2.100 0.000 0.000) 2.100 1.690 ( 2.231 0.000 0.000) 2.231 1.718 ( 1.729 0.000 0.000) 1.729 1.800 ( 2.260 0.000 0.000) 2.260 1.849 ( -1.093 0.000 0.000) 1.093 1.867 ( 3.190 0.000 0.000) 3.190 1.885 ( -1.195 0.000 0.000) 1.195 1.892 ( -1.387 0.000 0.000) 1.387 1.907 ( -0.931 0.000 0.000) 0.931 1.942 ( 2.210 0.000 0.000) 2.210 2.029 ( 2.876 0.000 0.000) 2.876 2.091 ( -2.889 0.000 0.000) 2.889 2.101 ( -1.896 0.000 0.000) 1.896 2.126 ( 2.376 0.000 0.000) 2.376 2.129 ( -3.765 0.000 0.000) 3.765 2.167 ( 4.906 0.000 0.000) 4.906 2.204 ( -3.528 0.000 0.000) 3.528 2.209 ( 6.615 0.000 0.000) 6.615 2.328 ( -1.112 0.000 0.000) 1.112 2.338 ( 1.013 0.000 0.000) 1.013 2.366 ( -1.207 0.000 0.000) 1.207 2.449 ( -0.279 0.000 0.000) 0.279 2.465 ( -1.399 0.000 0.000) 1.399 2.518 ( 1.791 0.000 0.000) 1.791 2.528 ( -2.673 0.000 0.000) 2.673 2.634 ( 0.195 0.000 0.000) 0.195 2.654 ( 3.653 0.000 0.000) 3.653 2.734 ( -3.384 0.000 0.000) 3.384 2.784 ( -4.475 0.000 0.000) 4.475 2.789 ( -2.830 0.000 0.000) 2.830 2.791 ( 1.826 0.000 0.000) 1.826 2.811 ( -0.568 0.000 0.000) 0.568 2.875 ( -0.819 0.000 0.000) 0.819 2.884 ( -1.485 0.000 0.000) 1.485 2.939 ( 1.443 0.000 0.000) 1.443 3.097 ( -1.507 0.000 0.000) 1.507 3.130 ( 1.354 0.000 0.000) 1.354 3.147 ( -0.217 0.000 0.000) 0.217 3.167 ( 4.110 0.000 0.000) 4.110 3.230 ( 0.403 0.000 0.000) 0.403 3.261 ( -1.426 0.000 0.000) 1.426 3.384 ( -1.879 0.000 0.000) 1.879 4.548 ( 0.296 0.000 0.000) 0.296 4.630 ( -1.348 0.000 0.000) 1.348 4.632 ( 1.526 0.000 0.000) 1.526 4.770 ( -1.449 0.000 0.000) 1.449 4.854 ( 1.597 0.000 0.000) 1.597 4.872 ( 2.568 0.000 0.000) 2.568 4.949 ( 0.888 0.000 0.000) 0.888 4.980 ( -0.944 0.000 0.000) 0.944 4.990 ( -1.365 0.000 0.000) 1.365 5.008 ( -1.881 0.000 0.000) 1.881 5.043 ( -0.818 0.000 0.000) 0.818 5.095 ( -2.529 0.000 0.000) 2.529 5.179 ( 1.038 0.000 0.000) 1.038 5.225 ( 2.567 0.000 0.000) 2.567 5.270 ( -1.118 0.000 0.000) 1.118 5.274 ( 0.798 0.000 0.000) 0.798 5.339 ( 0.063 0.000 0.000) 0.063 5.361 ( -1.042 0.000 0.000) 1.042 5.362 ( -0.314 0.000 0.000) 0.314 5.377 ( -0.812 0.000 0.000) 0.812 12.316 ( 0.171 0.000 0.000) 0.171 12.330 ( 0.422 0.000 0.000) 0.422 12.335 ( 1.192 0.000 0.000) 1.192 12.352 ( 0.006 0.000 0.000) 0.006 12.396 ( -1.290 0.000 0.000) 1.290 12.452 ( -0.753 0.000 0.000) 0.753 12.530 ( -1.305 0.000 0.000) 1.305 12.547 ( -0.465 0.000 0.000) 0.465 12.714 ( 1.450 0.000 0.000) 1.450 12.861 ( -1.764 0.000 0.000) 1.764 12.881 ( 3.581 0.000 0.000) 3.581 13.041 ( -0.512 0.000 0.000) 0.512 13.082 ( -0.229 0.000 0.000) 0.229 13.092 ( -0.330 0.000 0.000) 0.330 13.097 ( -0.058 0.000 0.000) 0.058 13.115 ( -0.805 0.000 0.000) 0.805 ======================= Grid point 2 (3/27) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.439 ( 5.841 0.000 0.000) 5.841 0.506 ( -1.394 0.000 0.000) 1.394 0.621 ( 15.199 0.000 0.000) 15.199 0.860 ( 6.577 0.000 0.000) 6.577 0.924 ( -12.344 0.000 0.000) 12.344 0.969 ( -2.936 0.000 0.000) 2.936 1.112 ( 3.471 0.000 0.000) 3.471 1.190 ( 21.263 0.000 0.000) 21.263 1.206 ( -5.666 0.000 0.000) 5.666 1.340 ( -1.035 0.000 0.000) 1.035 1.357 ( 6.120 0.000 0.000) 6.120 1.380 ( -5.405 0.000 0.000) 5.405 1.416 ( 7.936 0.000 0.000) 7.936 1.446 ( 1.549 0.000 0.000) 1.549 1.500 ( 4.767 0.000 0.000) 4.767 1.504 ( -5.307 0.000 0.000) 5.307 1.509 ( -1.227 0.000 0.000) 1.227 1.607 ( -4.587 0.000 0.000) 4.587 1.615 ( -9.734 0.000 0.000) 9.734 1.641 ( -4.969 0.000 0.000) 4.969 1.775 ( 6.324 0.000 0.000) 6.324 1.850 ( 0.613 0.000 0.000) 0.613 1.865 ( -1.400 0.000 0.000) 1.400 1.874 ( -1.406 0.000 0.000) 1.406 1.878 ( 0.785 0.000 0.000) 0.785 1.888 ( 4.663 0.000 0.000) 4.663 1.903 ( -0.888 0.000 0.000) 0.888 1.991 ( -5.357 0.000 0.000) 5.357 1.994 ( 2.839 0.000 0.000) 2.839 2.063 ( -3.203 0.000 0.000) 3.203 2.082 ( 1.545 0.000 0.000) 1.545 2.114 ( 3.085 0.000 0.000) 3.085 2.115 ( -3.140 0.000 0.000) 3.140 2.162 ( -0.279 0.000 0.000) 0.279 2.235 ( 3.874 0.000 0.000) 3.874 2.316 ( -3.395 0.000 0.000) 3.395 2.357 ( 3.301 0.000 0.000) 3.301 2.360 ( 5.169 0.000 0.000) 5.169 2.376 ( 2.372 0.000 0.000) 2.372 2.429 ( -2.192 0.000 0.000) 2.192 2.432 ( -1.675 0.000 0.000) 1.675 2.451 ( -4.299 0.000 0.000) 4.299 2.562 ( 2.875 0.000 0.000) 2.875 2.645 ( -4.654 0.000 0.000) 4.654 2.657 ( 2.187 0.000 0.000) 2.187 2.716 ( 1.038 0.000 0.000) 1.038 2.716 ( -1.119 0.000 0.000) 1.119 2.720 ( -3.476 0.000 0.000) 3.476 2.798 ( 0.456 0.000 0.000) 0.456 2.828 ( 1.498 0.000 0.000) 1.498 2.840 ( -2.540 0.000 0.000) 2.540 2.854 ( -1.092 0.000 0.000) 1.092 2.989 ( 3.019 0.000 0.000) 3.019 3.051 ( -2.727 0.000 0.000) 2.727 3.152 ( 0.569 0.000 0.000) 0.569 3.155 ( 0.683 0.000 0.000) 0.683 3.230 ( -0.316 0.000 0.000) 0.316 3.232 ( -0.899 0.000 0.000) 0.899 3.255 ( 4.002 0.000 0.000) 4.002 3.330 ( -3.146 0.000 0.000) 3.146 4.562 ( 1.129 0.000 0.000) 1.129 4.594 ( -1.822 0.000 0.000) 1.822 4.676 ( 2.514 0.000 0.000) 2.514 4.729 ( -2.393 0.000 0.000) 2.393 4.898 ( 2.477 0.000 0.000) 2.477 4.942 ( 3.171 0.000 0.000) 3.171 4.952 ( -1.617 0.000 0.000) 1.617 4.959 ( -0.137 0.000 0.000) 0.137 4.971 ( -1.319 0.000 0.000) 1.319 4.980 ( 1.428 0.000 0.000) 1.428 5.015 ( -1.719 0.000 0.000) 1.719 5.026 ( -3.838 0.000 0.000) 3.838 5.206 ( 1.499 0.000 0.000) 1.499 5.240 ( -1.626 0.000 0.000) 1.626 5.287 ( 3.076 0.000 0.000) 3.076 5.298 ( 1.490 0.000 0.000) 1.490 5.332 ( -1.619 0.000 0.000) 1.619 5.342 ( -1.958 0.000 0.000) 1.958 5.345 ( 0.495 0.000 0.000) 0.495 5.357 ( -0.682 0.000 0.000) 0.682 12.326 ( 0.844 0.000 0.000) 0.844 12.341 ( 0.525 0.000 0.000) 0.525 12.348 ( -0.832 0.000 0.000) 0.832 12.350 ( -0.271 0.000 0.000) 0.271 12.382 ( 1.036 0.000 0.000) 1.036 12.419 ( -2.018 0.000 0.000) 2.018 12.523 ( 0.381 0.000 0.000) 0.381 12.535 ( -0.610 0.000 0.000) 0.610 12.756 ( 2.519 0.000 0.000) 2.519 12.813 ( -2.697 0.000 0.000) 2.697 12.959 ( 3.507 0.000 0.000) 3.507 13.017 ( -1.929 0.000 0.000) 1.929 13.078 ( -0.104 0.000 0.000) 0.104 13.081 ( -0.499 0.000 0.000) 0.499 13.097 ( 0.096 0.000 0.000) 0.096 13.102 ( -0.378 0.000 0.000) 0.378 ======================= Grid point 5 (4/27) ======================= q-point: ( 0.00 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.222 ( 0.000 15.402 0.000) 15.402 0.283 ( 0.000 15.686 0.000) 15.686 0.457 ( 0.000 23.607 0.000) 23.607 0.640 ( 0.000 9.029 0.000) 9.029 0.808 ( 0.000 11.415 0.000) 11.415 1.041 ( 0.000 2.173 0.000) 2.173 1.081 ( 0.000 -9.284 0.000) 9.284 1.111 ( 0.000 4.159 0.000) 4.159 1.187 ( 0.000 -12.500 0.000) 12.500 1.268 ( 0.000 -2.501 0.000) 2.501 1.373 ( 0.000 -4.591 0.000) 4.591 1.384 ( 0.000 1.837 0.000) 1.837 1.396 ( 0.000 1.448 0.000) 1.448 1.438 ( 0.000 -1.283 0.000) 1.283 1.551 ( 0.000 -4.030 0.000) 4.030 1.612 ( 0.000 -1.688 0.000) 1.688 1.629 ( 0.000 -4.720 0.000) 4.720 1.637 ( 0.000 -0.783 0.000) 0.783 1.644 ( 0.000 5.410 0.000) 5.410 1.660 ( 0.000 -2.117 0.000) 2.117 1.688 ( 0.000 -1.844 0.000) 1.844 1.805 ( 0.000 1.097 0.000) 1.097 1.830 ( 0.000 -7.288 0.000) 7.288 1.844 ( 0.000 2.353 0.000) 2.353 1.900 ( 0.000 1.621 0.000) 1.621 1.914 ( 0.000 0.326 0.000) 0.326 1.971 ( 0.000 4.719 0.000) 4.719 1.972 ( 0.000 4.364 0.000) 4.364 1.994 ( 0.000 1.106 0.000) 1.106 2.063 ( 0.000 3.223 0.000) 3.223 2.103 ( 0.000 1.405 0.000) 1.405 2.113 ( 0.000 -0.879 0.000) 0.879 2.131 ( 0.000 -5.752 0.000) 5.752 2.137 ( 0.000 0.300 0.000) 0.300 2.187 ( 0.000 -1.874 0.000) 1.874 2.322 ( 0.000 -4.148 0.000) 4.148 2.327 ( 0.000 -0.510 0.000) 0.510 2.349 ( 0.000 2.222 0.000) 2.222 2.403 ( 0.000 -2.572 0.000) 2.572 2.436 ( 0.000 -3.440 0.000) 3.440 2.441 ( 0.000 4.126 0.000) 4.126 2.540 ( 0.000 2.750 0.000) 2.750 2.558 ( 0.000 1.217 0.000) 1.217 2.568 ( 0.000 1.345 0.000) 1.345 2.588 ( 0.000 -0.536 0.000) 0.536 2.682 ( 0.000 -6.389 0.000) 6.389 2.695 ( 0.000 -3.637 0.000) 3.637 2.711 ( 0.000 5.274 0.000) 5.274 2.810 ( 0.000 -1.298 0.000) 1.298 2.817 ( 0.000 0.325 0.000) 0.325 2.850 ( 0.000 -4.303 0.000) 4.303 2.921 ( 0.000 0.581 0.000) 0.581 3.013 ( 0.000 6.563 0.000) 6.563 3.041 ( 0.000 1.405 0.000) 1.405 3.136 ( 0.000 1.792 0.000) 1.792 3.151 ( 0.000 -0.298 0.000) 0.298 3.159 ( 0.000 2.922 0.000) 2.922 3.220 ( 0.000 -0.060 0.000) 0.060 3.352 ( 0.000 -2.618 0.000) 2.618 3.379 ( 0.000 -2.783 0.000) 2.783 4.552 ( 0.000 0.710 0.000) 0.710 4.607 ( 0.000 -0.850 0.000) 0.850 4.660 ( 0.000 1.555 0.000) 1.555 4.764 ( 0.000 -1.323 0.000) 1.323 4.857 ( 0.000 2.084 0.000) 2.084 4.893 ( 0.000 0.830 0.000) 0.830 4.943 ( 0.000 0.464 0.000) 0.464 4.947 ( 0.000 -0.694 0.000) 0.694 4.999 ( 0.000 -0.665 0.000) 0.665 5.007 ( 0.000 -2.574 0.000) 2.574 5.052 ( 0.000 0.624 0.000) 0.624 5.124 ( 0.000 -0.322 0.000) 0.322 5.179 ( 0.000 1.307 0.000) 1.307 5.193 ( 0.000 -0.036 0.000) 0.036 5.194 ( 0.000 -0.052 0.000) 0.052 5.258 ( 0.000 -0.784 0.000) 0.784 5.302 ( 0.000 2.069 0.000) 2.069 5.366 ( 0.000 0.101 0.000) 0.101 5.381 ( 0.000 -0.359 0.000) 0.359 5.431 ( 0.000 -1.281 0.000) 1.281 12.322 ( 0.000 0.114 0.000) 0.114 12.322 ( 0.000 0.059 0.000) 0.059 12.322 ( 0.000 0.751 0.000) 0.751 12.350 ( 0.000 -0.178 0.000) 0.178 12.432 ( 0.000 2.282 0.000) 2.282 12.468 ( 0.000 1.218 0.000) 1.218 12.542 ( 0.000 -1.161 0.000) 1.161 12.662 ( 0.000 -4.202 0.000) 4.202 12.713 ( 0.000 1.415 0.000) 1.415 12.820 ( 0.000 -1.581 0.000) 1.581 12.915 ( 0.000 3.020 0.000) 3.020 13.061 ( 0.000 -1.437 0.000) 1.437 13.071 ( 0.000 0.243 0.000) 0.243 13.085 ( 0.000 0.014 0.000) 0.014 13.093 ( 0.000 -0.270 0.000) 0.270 13.095 ( 0.000 -0.255 0.000) 0.255 ======================= Grid point 6 (5/27) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.421 ( 11.113 11.037 0.000) 15.663 0.439 ( 10.226 9.551 0.000) 13.993 0.591 ( 11.047 6.757 0.000) 12.950 0.638 ( -0.368 10.221 0.000) 10.228 0.924 ( 11.608 13.052 0.000) 17.467 0.993 ( -2.234 0.463 0.000) 2.281 1.109 ( -4.984 -2.000 0.000) 5.370 1.123 ( 3.809 -10.031 0.000) 10.730 1.221 ( 6.254 0.493 0.000) 6.274 1.246 ( -10.621 2.718 0.000) 10.963 1.307 ( -0.021 -2.455 0.000) 2.455 1.310 ( 0.163 -0.432 0.000) 0.461 1.354 ( -0.737 -1.672 0.000) 1.827 1.429 ( 3.137 1.383 0.000) 3.428 1.531 ( -1.806 -3.350 0.000) 3.806 1.578 ( -4.142 -3.154 0.000) 5.206 1.610 ( -1.851 5.082 0.000) 5.409 1.663 ( 3.235 0.183 0.000) 3.240 1.686 ( -0.219 0.359 0.000) 0.421 1.691 ( 2.776 0.010 0.000) 2.776 1.725 ( 1.242 1.321 0.000) 1.813 1.790 ( -0.484 -3.220 0.000) 3.256 1.810 ( 1.440 -2.631 0.000) 2.999 1.823 ( -1.495 -1.653 0.000) 2.228 1.892 ( -1.276 0.407 0.000) 1.339 1.926 ( 0.855 2.988 0.000) 3.108 1.945 ( 1.535 1.154 0.000) 1.920 1.965 ( -0.623 4.381 0.000) 4.425 2.025 ( -0.898 0.884 0.000) 1.261 2.067 ( -4.193 -3.481 0.000) 5.449 2.096 ( -1.593 -0.594 0.000) 1.700 2.100 ( 3.510 -2.093 0.000) 4.087 2.130 ( -1.487 0.212 0.000) 1.502 2.159 ( -3.033 -2.843 0.000) 4.157 2.166 ( 4.453 -0.442 0.000) 4.475 2.238 ( 0.553 4.030 0.000) 4.067 2.303 ( -0.707 -3.409 0.000) 3.482 2.373 ( -1.172 -2.255 0.000) 2.541 2.392 ( 2.948 1.878 0.000) 3.495 2.420 ( -2.375 3.424 0.000) 4.167 2.496 ( 3.589 -2.023 0.000) 4.120 2.539 ( 0.089 3.403 0.000) 3.404 2.551 ( -1.516 2.713 0.000) 3.107 2.597 ( 0.895 -1.042 0.000) 1.373 2.653 ( -3.150 -3.597 0.000) 4.782 2.706 ( 1.694 -5.612 0.000) 5.862 2.721 ( 1.757 3.237 0.000) 3.683 2.733 ( 0.930 -4.111 0.000) 4.215 2.792 ( -0.700 -1.936 0.000) 2.059 2.815 ( -0.275 0.253 0.000) 0.374 2.851 ( 0.092 -1.748 0.000) 1.751 2.917 ( -1.321 3.154 0.000) 3.420 3.014 ( -0.019 5.583 0.000) 5.583 3.057 ( 1.660 -3.043 0.000) 3.466 3.143 ( -0.521 -0.455 0.000) 0.692 3.162 ( 2.328 0.974 0.000) 2.524 3.198 ( 2.164 2.217 0.000) 3.098 3.227 ( 0.443 -0.068 0.000) 0.449 3.244 ( -6.651 -0.714 0.000) 6.689 3.363 ( -1.421 -2.242 0.000) 2.654 4.554 ( 0.280 0.696 0.000) 0.750 4.620 ( 1.295 -1.154 0.000) 1.735 4.643 ( -1.479 1.475 0.000) 2.089 4.753 ( -1.223 -1.569 0.000) 1.990 4.872 ( 1.328 1.809 0.000) 2.244 4.888 ( 1.493 1.283 0.000) 1.969 4.945 ( 0.282 -0.471 0.000) 0.549 4.962 ( -0.226 -0.841 0.000) 0.870 4.994 ( -1.013 -1.339 0.000) 1.679 4.994 ( -0.714 -0.537 0.000) 0.894 5.040 ( -1.170 0.117 0.000) 1.176 5.095 ( -2.482 -0.179 0.000) 2.489 5.192 ( 1.103 1.301 0.000) 1.706 5.222 ( 2.578 -0.166 0.000) 2.583 5.264 ( 3.100 -2.532 0.000) 4.003 5.268 ( 0.909 -0.652 0.000) 1.118 5.293 ( -0.746 1.581 0.000) 1.748 5.362 ( -0.404 -0.001 0.000) 0.404 5.373 ( -0.822 -0.361 0.000) 0.897 5.396 ( -2.393 0.157 0.000) 2.398 12.323 ( 0.812 0.179 0.000) 0.832 12.324 ( 0.209 0.805 0.000) 0.832 12.348 ( 1.263 0.264 0.000) 1.291 12.355 ( 0.376 0.206 0.000) 0.429 12.415 ( -1.430 2.037 0.000) 2.489 12.459 ( -1.061 0.669 0.000) 1.255 12.515 ( -1.704 -1.400 0.000) 2.206 12.573 ( -4.132 0.207 0.000) 4.137 12.733 ( 1.819 1.866 0.000) 2.606 12.864 ( 3.456 -1.770 0.000) 3.883 12.889 ( -1.918 2.852 0.000) 3.437 13.035 ( -1.108 -0.857 0.000) 1.401 13.083 ( -0.183 0.072 0.000) 0.197 13.088 ( -0.361 -0.707 0.000) 0.793 13.095 ( -0.038 -0.228 0.000) 0.231 13.096 ( 0.265 -0.979 0.000) 1.014 ======================= Grid point 7 (6/27) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.584 ( 3.897 11.799 0.000) 12.426 0.625 ( -0.790 10.984 0.000) 11.012 0.689 ( 13.500 6.872 0.000) 15.149 0.802 ( 8.645 -4.220 0.000) 9.620 0.946 ( -3.076 -1.760 0.000) 3.544 0.979 ( -11.676 4.992 0.000) 12.698 1.053 ( -0.206 -3.265 0.000) 3.272 1.132 ( -6.793 -5.503 0.000) 8.743 1.238 ( 4.353 -7.886 0.000) 9.007 1.285 ( 12.036 2.204 0.000) 12.236 1.325 ( 3.778 1.696 0.000) 4.141 1.364 ( 5.152 -5.203 0.000) 7.322 1.438 ( 3.048 4.288 0.000) 5.261 1.470 ( -3.287 -2.099 0.000) 3.900 1.491 ( -3.182 -0.391 0.000) 3.206 1.539 ( 5.728 4.795 0.000) 7.470 1.569 ( -1.099 4.581 0.000) 4.711 1.620 ( -2.978 4.037 0.000) 5.016 1.656 ( -7.937 3.652 0.000) 8.737 1.678 ( -4.583 2.009 0.000) 5.004 1.790 ( 6.852 1.172 0.000) 6.952 1.821 ( 2.109 -3.248 0.000) 3.872 1.839 ( 2.422 -2.919 0.000) 3.793 1.872 ( -0.363 -1.088 0.000) 1.147 1.883 ( 4.636 -0.558 0.000) 4.670 1.900 ( -2.527 0.299 0.000) 2.545 1.924 ( -3.994 1.972 0.000) 4.455 1.982 ( -4.111 -0.963 0.000) 4.222 1.984 ( 2.021 -0.452 0.000) 2.071 2.031 ( 1.015 -2.434 0.000) 2.637 2.045 ( -3.650 -3.613 0.000) 5.135 2.061 ( -2.875 -0.120 0.000) 2.877 2.140 ( 1.264 0.690 0.000) 1.440 2.150 ( 0.945 -1.359 0.000) 1.655 2.238 ( 2.999 -6.071 0.000) 6.771 2.284 ( 2.863 3.599 0.000) 4.599 2.291 ( -1.538 -6.893 0.000) 7.062 2.347 ( -2.821 2.567 0.000) 3.814 2.382 ( 1.324 1.644 0.000) 2.111 2.429 ( -1.300 0.535 0.000) 1.406 2.534 ( 0.484 6.993 0.000) 7.009 2.539 ( -0.118 4.523 0.000) 4.525 2.570 ( 3.140 -0.047 0.000) 3.141 2.603 ( -0.897 -3.176 0.000) 3.300 2.628 ( 2.212 -1.403 0.000) 2.620 2.686 ( -3.144 -1.698 0.000) 3.573 2.717 ( -0.468 -1.277 0.000) 1.360 2.742 ( -3.399 1.097 0.000) 3.572 2.793 ( 3.590 0.192 0.000) 3.595 2.825 ( 2.193 -0.260 0.000) 2.208 2.843 ( -1.158 0.316 0.000) 1.200 2.880 ( -2.078 1.782 0.000) 2.738 3.016 ( 0.763 2.528 0.000) 2.640 3.075 ( -3.485 1.324 0.000) 3.728 3.110 ( -0.517 -4.413 0.000) 4.443 3.130 ( -0.862 -1.980 0.000) 2.160 3.212 ( 1.555 -0.661 0.000) 1.690 3.230 ( -0.272 0.222 0.000) 0.351 3.265 ( 2.939 0.306 0.000) 2.955 3.322 ( -2.445 -1.057 0.000) 2.663 4.569 ( 1.203 0.784 0.000) 1.436 4.604 ( -1.999 1.119 0.000) 2.291 4.660 ( 2.418 -1.580 0.000) 2.888 4.713 ( -2.432 -1.617 0.000) 2.920 4.906 ( 1.658 0.761 0.000) 1.824 4.933 ( -0.865 -0.746 0.000) 1.142 4.945 ( 3.213 -0.170 0.000) 3.217 4.970 ( 0.328 0.309 0.000) 0.450 4.971 ( -0.779 -0.283 0.000) 0.829 4.983 ( 0.469 0.528 0.000) 0.706 5.007 ( -1.818 -0.382 0.000) 1.858 5.029 ( -3.519 0.221 0.000) 3.526 5.222 ( 1.684 1.553 0.000) 2.291 5.259 ( -1.734 1.902 0.000) 2.574 5.284 ( 2.940 -0.234 0.000) 2.949 5.294 ( 1.458 -0.451 0.000) 1.526 5.312 ( 0.956 -1.307 0.000) 1.619 5.341 ( -1.915 -0.136 0.000) 1.919 5.351 ( -1.462 -0.130 0.000) 1.468 5.352 ( -0.823 -0.526 0.000) 0.977 12.335 ( 0.876 0.989 0.000) 1.321 12.343 ( 0.770 0.482 0.000) 0.908 12.359 ( -0.062 0.915 0.000) 0.917 12.361 ( -0.514 1.249 0.000) 1.350 12.394 ( 0.434 1.026 0.000) 1.114 12.424 ( -1.894 0.462 0.000) 1.950 12.498 ( 0.125 -2.368 0.000) 2.371 12.517 ( -1.661 -1.840 0.000) 2.479 12.782 ( 2.717 2.478 0.000) 3.678 12.840 ( -2.681 2.660 0.000) 3.776 12.940 ( 3.476 -1.992 0.000) 4.007 13.001 ( -2.288 -1.806 0.000) 2.915 13.079 ( -0.120 0.143 0.000) 0.187 13.080 ( -0.225 -0.084 0.000) 0.240 13.095 ( 0.045 -0.240 0.000) 0.245 13.096 ( -0.079 -0.459 0.000) 0.465 ======================= Grid point 10 (7/27) ======================= q-point: ( 0.00 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.528 ( 0.000 17.257 0.000) 17.257 0.568 ( 0.000 15.493 0.000) 15.493 0.760 ( 0.000 0.808 0.000) 0.808 0.840 ( 0.000 -14.249 0.000) 14.249 0.840 ( 0.000 11.964 0.000) 11.964 0.987 ( 0.000 -1.714 0.000) 1.714 0.997 ( 0.000 6.360 0.000) 6.360 1.034 ( 0.000 -7.609 0.000) 7.609 1.198 ( 0.000 4.689 0.000) 4.689 1.247 ( 0.000 0.618 0.000) 0.618 1.321 ( 0.000 0.036 0.000) 0.036 1.387 ( 0.000 -4.347 0.000) 4.347 1.409 ( 0.000 1.746 0.000) 1.746 1.454 ( 0.000 3.176 0.000) 3.176 1.473 ( 0.000 -4.597 0.000) 4.597 1.512 ( 0.000 -6.389 0.000) 6.389 1.547 ( 0.000 -3.023 0.000) 3.023 1.592 ( 0.000 -5.128 0.000) 5.128 1.638 ( 0.000 1.320 0.000) 1.320 1.668 ( 0.000 0.658 0.000) 0.658 1.673 ( 0.000 -1.512 0.000) 1.512 1.706 ( 0.000 -4.100 0.000) 4.100 1.843 ( 0.000 2.761 0.000) 2.761 1.892 ( 0.000 -2.300 0.000) 2.300 1.909 ( 0.000 4.704 0.000) 4.704 1.980 ( 0.000 5.736 0.000) 5.736 2.012 ( 0.000 -5.942 0.000) 5.942 2.043 ( 0.000 3.097 0.000) 3.097 2.073 ( 0.000 6.752 0.000) 6.752 2.074 ( 0.000 -3.641 0.000) 3.641 2.075 ( 0.000 1.984 0.000) 1.984 2.096 ( 0.000 3.050 0.000) 3.050 2.135 ( 0.000 0.875 0.000) 0.875 2.147 ( 0.000 0.811 0.000) 0.811 2.166 ( 0.000 -1.095 0.000) 1.095 2.210 ( 0.000 -7.531 0.000) 7.531 2.315 ( 0.000 -0.399 0.000) 0.399 2.338 ( 0.000 -2.613 0.000) 2.613 2.376 ( 0.000 -0.628 0.000) 0.628 2.383 ( 0.000 -1.603 0.000) 1.603 2.514 ( 0.000 3.513 0.000) 3.513 2.573 ( 0.000 0.930 0.000) 0.930 2.581 ( 0.000 -4.400 0.000) 4.400 2.582 ( 0.000 -0.266 0.000) 0.266 2.585 ( 0.000 1.753 0.000) 1.753 2.597 ( 0.000 1.013 0.000) 1.013 2.693 ( 0.000 2.602 0.000) 2.602 2.757 ( 0.000 -4.112 0.000) 4.112 2.790 ( 0.000 3.080 0.000) 3.080 2.805 ( 0.000 0.251 0.000) 0.251 2.820 ( 0.000 -0.372 0.000) 0.372 2.856 ( 0.000 -4.735 0.000) 4.735 3.114 ( 0.000 3.596 0.000) 3.596 3.122 ( 0.000 4.298 0.000) 4.298 3.144 ( 0.000 -0.570 0.000) 0.570 3.156 ( 0.000 0.086 0.000) 0.086 3.211 ( 0.000 3.250 0.000) 3.250 3.235 ( 0.000 2.512 0.000) 2.512 3.286 ( 0.000 -4.426 0.000) 4.426 3.309 ( 0.000 -4.591 0.000) 4.591 4.569 ( 0.000 1.072 0.000) 1.072 4.589 ( 0.000 -1.058 0.000) 1.058 4.695 ( 0.000 2.164 0.000) 2.164 4.733 ( 0.000 -1.972 0.000) 1.972 4.902 ( 0.000 2.699 0.000) 2.699 4.911 ( 0.000 1.067 0.000) 1.067 4.931 ( 0.000 -1.021 0.000) 1.021 4.954 ( 0.000 -3.018 0.000) 3.018 4.958 ( 0.000 1.150 0.000) 1.150 4.981 ( 0.000 -1.274 0.000) 1.274 5.074 ( 0.000 1.687 0.000) 1.687 5.106 ( 0.000 -1.588 0.000) 1.588 5.193 ( 0.000 -0.004 0.000) 0.004 5.193 ( 0.000 -0.049 0.000) 0.049 5.208 ( 0.000 1.758 0.000) 1.758 5.238 ( 0.000 -1.432 0.000) 1.432 5.349 ( 0.000 2.820 0.000) 2.820 5.369 ( 0.000 0.228 0.000) 0.228 5.374 ( 0.000 -0.383 0.000) 0.383 5.397 ( 0.000 -2.351 0.000) 2.351 12.323 ( 0.000 0.049 0.000) 0.049 12.323 ( 0.000 0.033 0.000) 0.033 12.337 ( 0.000 0.698 0.000) 0.698 12.346 ( 0.000 -0.301 0.000) 0.301 12.491 ( 0.000 4.137 0.000) 4.137 12.494 ( 0.000 1.431 0.000) 1.431 12.518 ( 0.000 -1.314 0.000) 1.314 12.576 ( 0.000 -4.947 0.000) 4.947 12.744 ( 0.000 2.018 0.000) 2.018 12.784 ( 0.000 -2.247 0.000) 2.247 12.973 ( 0.000 3.143 0.000) 3.143 13.025 ( 0.000 -2.514 0.000) 2.514 13.078 ( 0.000 0.438 0.000) 0.438 13.086 ( 0.000 -0.456 0.000) 0.456 13.086 ( 0.000 0.134 0.000) 0.134 13.090 ( 0.000 -0.282 0.000) 0.282 ======================= Grid point 11 (8/27) ======================= q-point: ( 0.20 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.578 ( 5.130 9.037 0.000) 10.392 0.652 ( 7.385 13.425 0.000) 15.322 0.718 ( -1.645 -1.964 0.000) 2.562 0.830 ( 0.442 5.421 0.000) 5.439 0.926 ( 5.923 -6.424 0.000) 8.738 1.009 ( -2.993 -1.845 0.000) 3.516 1.069 ( 4.643 4.115 0.000) 6.204 1.114 ( 9.035 4.904 0.000) 10.280 1.166 ( 0.265 -2.850 0.000) 2.862 1.212 ( -5.682 -5.596 0.000) 7.975 1.308 ( -9.210 3.800 0.000) 9.963 1.348 ( -3.627 1.279 0.000) 3.846 1.399 ( 6.954 3.957 0.000) 8.001 1.448 ( 6.012 -0.721 0.000) 6.055 1.457 ( -1.626 -2.597 0.000) 3.064 1.511 ( 0.257 -4.455 0.000) 4.462 1.610 ( 2.730 -3.503 0.000) 4.442 1.634 ( 3.849 -4.684 0.000) 6.063 1.666 ( 2.066 1.731 0.000) 2.695 1.694 ( 1.142 -0.594 0.000) 1.287 1.722 ( 2.875 -0.456 0.000) 2.911 1.732 ( 3.647 -1.594 0.000) 3.980 1.829 ( -1.766 3.197 0.000) 3.653 1.845 ( -4.441 4.523 0.000) 6.339 1.881 ( -1.598 -2.005 0.000) 2.564 1.955 ( -4.800 -6.135 0.000) 7.790 1.999 ( -1.234 4.022 0.000) 4.207 2.001 ( 0.485 3.823 0.000) 3.854 2.042 ( -2.351 -0.017 0.000) 2.351 2.044 ( -2.260 1.544 0.000) 2.737 2.086 ( -0.821 0.422 0.000) 0.923 2.096 ( 0.781 1.551 0.000) 1.737 2.121 ( -3.718 -1.834 0.000) 4.146 2.141 ( 0.279 1.548 0.000) 1.573 2.144 ( 0.122 -2.508 0.000) 2.511 2.209 ( -0.474 -5.460 0.000) 5.480 2.305 ( 1.020 3.292 0.000) 3.447 2.365 ( 2.020 -3.317 0.000) 3.884 2.379 ( 1.121 1.809 0.000) 2.128 2.422 ( 1.943 -2.559 0.000) 3.213 2.508 ( -0.294 3.344 0.000) 3.356 2.570 ( -0.503 -1.161 0.000) 1.265 2.593 ( 1.449 0.143 0.000) 1.456 2.604 ( 2.505 -3.134 0.000) 4.012 2.624 ( 2.041 4.863 0.000) 5.274 2.653 ( -2.771 2.529 0.000) 3.751 2.688 ( 2.500 -1.734 0.000) 3.042 2.726 ( 0.145 -5.108 0.000) 5.110 2.785 ( -0.096 2.760 0.000) 2.762 2.815 ( -0.380 -0.575 0.000) 0.690 2.834 ( 1.959 1.330 0.000) 2.368 2.897 ( 2.142 -4.470 0.000) 4.957 3.073 ( -3.253 3.846 0.000) 5.038 3.097 ( -1.426 3.037 0.000) 3.355 3.130 ( -1.238 -1.064 0.000) 1.632 3.138 ( -2.146 -2.850 0.000) 3.568 3.230 ( 1.067 1.247 0.000) 1.641 3.242 ( -2.577 -0.095 0.000) 2.579 3.245 ( 0.598 2.432 0.000) 2.505 3.307 ( -0.343 -3.734 0.000) 3.750 4.572 ( 0.378 1.194 0.000) 1.252 4.596 ( 0.777 -1.393 0.000) 1.595 4.679 ( -1.556 2.265 0.000) 2.748 4.719 ( -1.376 -2.091 0.000) 2.504 4.910 ( 0.504 1.114 0.000) 1.223 4.911 ( 0.687 2.277 0.000) 2.379 4.930 ( -0.220 -1.061 0.000) 1.084 4.954 ( -0.043 -2.462 0.000) 2.463 4.963 ( 0.435 0.816 0.000) 0.925 4.982 ( 0.099 -1.004 0.000) 1.009 5.055 ( -1.629 1.446 0.000) 2.179 5.082 ( -2.101 -1.261 0.000) 2.451 5.221 ( 1.168 1.727 0.000) 2.085 5.223 ( 2.628 0.273 0.000) 2.643 5.234 ( 2.980 -0.984 0.000) 3.138 5.250 ( 1.098 -1.343 0.000) 1.734 5.335 ( -1.300 2.552 0.000) 2.864 5.362 ( -0.620 0.109 0.000) 0.630 5.366 ( -0.785 -0.332 0.000) 0.852 5.377 ( -1.741 -1.908 0.000) 2.583 12.332 ( 1.062 0.687 0.000) 1.265 12.341 ( 0.490 0.988 0.000) 1.103 12.344 ( 1.460 -0.551 0.000) 1.561 12.354 ( 0.780 -0.367 0.000) 0.861 12.468 ( -2.015 3.651 0.000) 4.170 12.473 ( -1.744 0.853 0.000) 1.941 12.490 ( -2.115 -1.161 0.000) 2.413 12.537 ( -3.085 -3.502 0.000) 4.667 12.774 ( 2.502 2.549 0.000) 3.572 12.822 ( 3.088 -2.633 0.000) 4.058 12.948 ( -2.065 3.292 0.000) 3.886 13.003 ( -1.819 -2.584 0.000) 3.160 13.080 ( 0.091 0.104 0.000) 0.138 13.085 ( -0.085 0.198 0.000) 0.216 13.086 ( 0.068 -0.418 0.000) 0.424 13.090 ( -0.025 -0.292 0.000) 0.294 ======================= Grid point 12 (9/27) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.719 ( 5.996 2.237 0.000) 6.400 0.750 ( 5.731 -1.710 0.000) 5.981 0.809 ( -2.511 6.886 0.000) 7.329 0.833 ( 6.005 6.437 0.000) 8.803 0.937 ( -1.647 2.035 0.000) 2.618 1.073 ( 5.852 -9.729 0.000) 11.353 1.077 ( -3.580 7.111 0.000) 7.961 1.086 ( -1.469 2.814 0.000) 3.175 1.102 ( -8.573 7.696 0.000) 11.521 1.219 ( -3.780 -5.587 0.000) 6.745 1.222 ( 3.651 -9.317 0.000) 10.007 1.290 ( -2.242 -8.893 0.000) 9.171 1.519 ( 8.781 7.198 0.000) 11.354 1.539 ( 4.856 5.753 0.000) 7.528 1.544 ( 3.108 5.251 0.000) 6.102 1.593 ( 6.552 0.794 0.000) 6.600 1.656 ( 1.281 -1.890 0.000) 2.284 1.665 ( -2.431 4.329 0.000) 4.966 1.692 ( -0.622 -4.099 0.000) 4.146 1.709 ( -2.544 0.616 0.000) 2.618 1.757 ( -0.103 0.494 0.000) 0.505 1.764 ( -0.825 -0.723 0.000) 1.097 1.816 ( -0.908 -2.639 0.000) 2.791 1.827 ( 5.258 0.494 0.000) 5.282 1.836 ( -5.497 -6.005 0.000) 8.141 1.863 ( 4.543 -1.688 0.000) 4.847 1.957 ( -5.333 1.765 0.000) 5.618 1.983 ( -4.385 -0.433 0.000) 4.406 2.007 ( 0.671 1.883 0.000) 1.999 2.018 ( 0.630 0.248 0.000) 0.677 2.025 ( -2.388 1.646 0.000) 2.900 2.057 ( -2.352 -0.769 0.000) 2.474 2.125 ( 1.673 -0.508 0.000) 1.749 2.149 ( -0.292 0.555 0.000) 0.628 2.155 ( 1.094 -3.372 0.000) 3.544 2.185 ( -1.567 -4.094 0.000) 4.383 2.344 ( 2.391 3.192 0.000) 3.988 2.400 ( -2.218 2.698 0.000) 3.493 2.404 ( 1.469 -3.101 0.000) 3.432 2.413 ( 0.402 1.229 0.000) 1.293 2.546 ( 1.997 -0.583 0.000) 2.080 2.573 ( 2.418 -2.017 0.000) 3.149 2.590 ( -2.720 2.207 0.000) 3.503 2.637 ( 2.519 2.320 0.000) 3.424 2.638 ( -2.420 -0.613 0.000) 2.496 2.667 ( -0.188 3.957 0.000) 3.962 2.679 ( 3.808 -2.170 0.000) 4.383 2.743 ( -1.731 -2.028 0.000) 2.666 2.805 ( 2.407 0.928 0.000) 2.579 2.820 ( 1.415 -0.494 0.000) 1.498 2.850 ( -1.135 1.284 0.000) 1.714 2.888 ( -3.158 -1.629 0.000) 3.553 3.047 ( 0.546 -0.851 0.000) 1.011 3.061 ( -1.681 2.148 0.000) 2.728 3.067 ( -1.895 -1.819 0.000) 2.627 3.095 ( -2.009 -1.768 0.000) 2.676 3.230 ( 0.950 1.961 0.000) 2.179 3.248 ( -0.444 1.859 0.000) 1.911 3.259 ( 1.511 -1.007 0.000) 1.816 3.290 ( -1.268 -2.346 0.000) 2.667 4.591 ( 1.548 1.632 0.000) 2.249 4.625 ( 2.057 -2.039 0.000) 2.896 4.634 ( -2.393 2.142 0.000) 3.212 4.676 ( -2.533 -2.308 0.000) 3.426 4.924 ( 0.444 1.277 0.000) 1.351 4.927 ( 0.028 0.086 0.000) 0.090 4.935 ( 1.422 -0.703 0.000) 1.587 4.952 ( -0.261 -1.592 0.000) 1.614 4.980 ( 1.301 0.689 0.000) 1.472 4.988 ( 0.778 -0.090 0.000) 0.784 5.015 ( -1.969 0.912 0.000) 2.170 5.028 ( -2.726 -0.429 0.000) 2.759 5.254 ( 1.932 1.800 0.000) 2.641 5.281 ( 1.739 -1.072 0.000) 2.043 5.283 ( 2.474 0.198 0.000) 2.482 5.292 ( 1.435 -0.639 0.000) 1.571 5.300 ( -0.971 2.065 0.000) 2.282 5.336 ( -1.777 -1.538 0.000) 2.350 5.339 ( -1.835 -0.058 0.000) 1.836 5.342 ( -1.380 -0.451 0.000) 1.452 12.359 ( 1.067 1.424 0.000) 1.779 12.359 ( 1.176 1.062 0.000) 1.584 12.373 ( 0.676 0.165 0.000) 0.696 12.374 ( 0.958 -0.292 0.000) 1.001 12.424 ( -1.518 2.449 0.000) 2.881 12.433 ( -1.755 0.584 0.000) 1.850 12.455 ( -0.801 -1.997 0.000) 2.152 12.474 ( -2.437 -2.747 0.000) 3.672 12.835 ( 3.070 3.153 0.000) 4.401 12.892 ( 3.329 -3.059 0.000) 4.521 12.896 ( -2.761 3.322 0.000) 4.319 12.955 ( -2.651 -3.047 0.000) 4.039 13.081 ( 0.071 0.270 0.000) 0.279 13.083 ( -0.093 0.298 0.000) 0.312 13.088 ( 0.088 -0.430 0.000) 0.438 13.089 ( -0.029 -0.339 0.000) 0.340 ======================= Grid point 25 (10/27) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.247 ( 0.000 0.000 10.027) 10.027 0.291 ( 0.000 0.000 13.879) 13.879 0.529 ( 0.000 0.000 23.989) 23.989 0.608 ( 0.000 0.000 5.995) 5.995 0.625 ( 0.000 0.000 -4.588) 4.588 0.984 ( 0.000 0.000 -6.225) 6.225 1.033 ( 0.000 0.000 2.753) 2.753 1.060 ( 0.000 0.000 1.567) 1.567 1.245 ( 0.000 0.000 -5.548) 5.548 1.273 ( 0.000 0.000 5.605) 5.605 1.365 ( 0.000 0.000 2.403) 2.403 1.409 ( 0.000 0.000 -0.886) 0.886 1.444 ( 0.000 0.000 4.430) 4.430 1.478 ( 0.000 0.000 2.689) 2.689 1.495 ( 0.000 0.000 -3.444) 3.444 1.599 ( 0.000 0.000 -0.328) 0.328 1.602 ( 0.000 0.000 1.012) 1.012 1.616 ( 0.000 0.000 -3.455) 3.455 1.672 ( 0.000 0.000 -1.347) 1.347 1.694 ( 0.000 0.000 1.257) 1.257 1.697 ( 0.000 0.000 1.078) 1.078 1.811 ( 0.000 0.000 -5.926) 5.926 1.819 ( 0.000 0.000 2.733) 2.733 1.840 ( 0.000 0.000 -4.037) 4.037 1.846 ( 0.000 0.000 0.430) 0.430 1.925 ( 0.000 0.000 1.571) 1.571 1.929 ( 0.000 0.000 -1.354) 1.354 1.936 ( 0.000 0.000 0.567) 0.567 1.970 ( 0.000 0.000 -1.318) 1.318 2.025 ( 0.000 0.000 -4.188) 4.188 2.046 ( 0.000 0.000 0.277) 0.277 2.090 ( 0.000 0.000 -1.199) 1.199 2.162 ( 0.000 0.000 5.941) 5.941 2.189 ( 0.000 0.000 3.824) 3.824 2.256 ( 0.000 0.000 3.167) 3.167 2.274 ( 0.000 0.000 4.758) 4.758 2.383 ( 0.000 0.000 0.772) 0.772 2.390 ( 0.000 0.000 0.379) 0.379 2.412 ( 0.000 0.000 2.578) 2.578 2.468 ( 0.000 0.000 -1.666) 1.666 2.478 ( 0.000 0.000 -0.069) 0.069 2.536 ( 0.000 0.000 -1.928) 1.928 2.552 ( 0.000 0.000 1.291) 1.291 2.590 ( 0.000 0.000 -2.814) 2.814 2.598 ( 0.000 0.000 -0.460) 0.460 2.721 ( 0.000 0.000 -3.080) 3.080 2.763 ( 0.000 0.000 -4.212) 4.212 2.789 ( 0.000 0.000 0.651) 0.651 2.812 ( 0.000 0.000 -1.305) 1.305 2.852 ( 0.000 0.000 0.398) 0.398 2.888 ( 0.000 0.000 -0.500) 0.500 2.951 ( 0.000 0.000 1.705) 1.705 2.999 ( 0.000 0.000 -3.186) 3.186 3.093 ( 0.000 0.000 -1.569) 1.569 3.105 ( 0.000 0.000 2.330) 2.330 3.112 ( 0.000 0.000 -0.026) 0.026 3.154 ( 0.000 0.000 0.211) 0.211 3.160 ( 0.000 0.000 3.649) 3.649 3.274 ( 0.000 0.000 -2.362) 2.362 3.384 ( 0.000 0.000 -1.922) 1.922 4.581 ( 0.000 0.000 1.071) 1.071 4.612 ( 0.000 0.000 -0.243) 0.243 4.637 ( 0.000 0.000 -0.641) 0.641 4.749 ( 0.000 0.000 -2.547) 2.547 4.838 ( 0.000 0.000 0.149) 0.149 4.844 ( 0.000 0.000 0.001) 0.001 4.939 ( 0.000 0.000 -0.006) 0.006 4.950 ( 0.000 0.000 -0.221) 0.221 5.012 ( 0.000 0.000 0.737) 0.737 5.039 ( 0.000 0.000 -0.750) 0.750 5.084 ( 0.000 0.000 -1.681) 1.681 5.109 ( 0.000 0.000 -1.362) 1.362 5.175 ( 0.000 0.000 0.862) 0.862 5.197 ( 0.000 0.000 0.375) 0.375 5.203 ( 0.000 0.000 0.604) 0.604 5.255 ( 0.000 0.000 -0.981) 0.981 5.296 ( 0.000 0.000 1.278) 1.278 5.366 ( 0.000 0.000 0.083) 0.083 5.369 ( 0.000 0.000 -0.347) 0.347 5.380 ( 0.000 0.000 -0.437) 0.437 12.293 ( 0.000 0.000 -1.862) 1.862 12.327 ( 0.000 0.000 -0.416) 0.416 12.328 ( 0.000 0.000 0.224) 0.224 12.349 ( 0.000 0.000 -0.218) 0.218 12.373 ( 0.000 0.000 -0.995) 0.995 12.466 ( 0.000 0.000 0.184) 0.184 12.535 ( 0.000 0.000 3.480) 3.480 12.695 ( 0.000 0.000 -1.136) 1.136 12.716 ( 0.000 0.000 1.625) 1.625 12.857 ( 0.000 0.000 1.943) 1.943 12.862 ( 0.000 0.000 -1.689) 1.689 12.970 ( 0.000 0.000 -0.945) 0.945 13.071 ( 0.000 0.000 0.223) 0.223 13.096 ( 0.000 0.000 0.019) 0.019 13.103 ( 0.000 0.000 0.482) 0.482 13.164 ( 0.000 0.000 -0.920) 0.920 ======================= Grid point 26 (11/27) ======================= q-point: ( 0.20 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.309 ( 4.810 0.000 3.673) 6.052 0.428 ( 10.617 0.000 10.522) 14.948 0.516 ( -3.837 0.000 -2.088) 4.368 0.755 ( 7.444 0.000 3.480) 8.217 0.797 ( 20.570 0.000 14.128) 24.955 1.027 ( -0.553 0.000 2.360) 2.424 1.069 ( 0.921 0.000 0.965) 1.334 1.093 ( 7.988 0.000 -5.112) 9.484 1.270 ( -6.483 0.000 0.574) 6.508 1.292 ( 4.078 0.000 -3.995) 5.709 1.324 ( 0.239 0.000 5.530) 5.535 1.359 ( -3.526 0.000 -0.249) 3.535 1.411 ( 3.209 0.000 1.923) 3.741 1.449 ( -3.607 0.000 2.185) 4.217 1.494 ( -0.607 0.000 -1.746) 1.849 1.520 ( -6.655 0.000 -1.710) 6.871 1.606 ( -0.466 0.000 0.123) 0.482 1.656 ( 2.469 0.000 1.567) 2.924 1.693 ( -3.651 0.000 0.042) 3.651 1.698 ( 3.637 0.000 0.678) 3.700 1.746 ( 2.385 0.000 1.102) 2.627 1.801 ( 1.543 0.000 -3.579) 3.897 1.813 ( 0.526 0.000 2.625) 2.677 1.859 ( -1.150 0.000 0.320) 1.194 1.869 ( 1.522 0.000 -2.637) 3.044 1.892 ( 1.515 0.000 0.978) 1.804 1.945 ( 1.028 0.000 1.427) 1.758 1.953 ( 1.590 0.000 0.632) 1.711 1.989 ( 1.162 0.000 -2.124) 2.421 2.009 ( -0.713 0.000 -4.891) 4.943 2.096 ( 0.624 0.000 -2.924) 2.990 2.132 ( 3.105 0.000 -0.847) 3.218 2.166 ( -3.510 0.000 4.617) 5.800 2.211 ( 3.821 0.000 3.648) 5.283 2.215 ( -2.325 0.000 4.165) 4.770 2.266 ( 1.032 0.000 3.770) 3.909 2.332 ( -4.691 0.000 1.208) 4.844 2.372 ( -1.385 0.000 0.455) 1.458 2.411 ( -1.156 0.000 -1.430) 1.839 2.429 ( -1.716 0.000 1.826) 2.506 2.455 ( -0.989 0.000 -1.003) 1.409 2.507 ( -2.093 0.000 -0.880) 2.271 2.520 ( -0.868 0.000 -1.292) 1.556 2.592 ( 0.438 0.000 -2.158) 2.202 2.651 ( 3.884 0.000 -0.250) 3.892 2.743 ( 0.300 0.000 -2.837) 2.853 2.753 ( -0.966 0.000 -3.386) 3.521 2.759 ( -2.738 0.000 1.064) 2.937 2.803 ( -3.167 0.000 0.558) 3.215 2.817 ( 0.064 0.000 0.172) 0.184 2.865 ( -4.505 0.000 -0.703) 4.560 2.872 ( -1.059 0.000 -0.896) 1.387 2.972 ( 1.691 0.000 2.474) 2.997 3.128 ( 1.388 0.000 0.477) 1.468 3.132 ( -0.044 0.000 1.906) 1.907 3.153 ( 2.219 0.000 -0.182) 2.227 3.160 ( 1.024 0.000 0.740) 1.264 3.202 ( 2.276 0.000 -1.405) 2.675 3.263 ( -1.212 0.000 -1.152) 1.672 3.363 ( -1.933 0.000 -1.975) 2.764 4.559 ( -0.554 0.000 0.945) 1.095 4.613 ( -1.003 0.000 -0.846) 1.312 4.638 ( 1.069 0.000 0.088) 1.072 4.746 ( -0.949 0.000 -2.242) 2.435 4.856 ( 1.630 0.000 0.176) 1.639 4.871 ( 2.396 0.000 -0.162) 2.401 4.932 ( 0.220 0.000 -0.888) 0.915 4.959 ( 0.087 0.000 -0.695) 0.700 4.997 ( -1.427 0.000 0.659) 1.572 5.017 ( -2.504 0.000 -0.297) 2.521 5.036 ( -1.316 0.000 -0.783) 1.531 5.081 ( -2.423 0.000 -1.209) 2.707 5.188 ( 1.084 0.000 0.854) 1.380 5.231 ( 2.492 0.000 0.580) 2.558 5.263 ( 0.634 0.000 -0.848) 1.059 5.285 ( -0.880 0.000 1.227) 1.510 5.287 ( 3.412 0.000 -2.350) 4.143 5.357 ( -1.105 0.000 -0.402) 1.176 5.365 ( -0.304 0.000 -0.016) 0.305 5.373 ( -0.696 0.000 -0.414) 0.810 12.294 ( -0.069 0.000 -1.161) 1.164 12.332 ( 0.327 0.000 -2.249) 2.273 12.332 ( 0.415 0.000 0.217) 0.469 12.351 ( 0.098 0.000 -0.128) 0.162 12.369 ( -0.311 0.000 -0.552) 0.634 12.440 ( -2.334 0.000 -1.694) 2.884 12.528 ( 0.026 0.000 3.678) 3.679 12.623 ( -3.289 0.000 2.162) 3.936 12.727 ( 1.042 0.000 1.218) 1.603 12.846 ( -1.522 0.000 -1.446) 2.099 12.898 ( 3.331 0.000 1.584) 3.688 13.003 ( 1.080 0.000 -1.943) 2.223 13.078 ( 0.443 0.000 0.177) 0.477 13.094 ( -0.554 0.000 0.336) 0.648 13.098 ( 0.095 0.000 0.391) 0.403 13.157 ( -0.916 0.000 0.753) 1.186 ======================= Grid point 27 (12/27) ======================= q-point: ( 0.40 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.403 ( 3.554 0.000 -2.981) 4.639 0.457 ( -2.076 0.000 -4.233) 4.714 0.688 ( 13.560 0.000 6.389) 14.990 0.911 ( 6.583 0.000 4.630) 8.048 0.968 ( -11.929 0.000 3.909) 12.553 1.002 ( -2.279 0.000 2.457) 3.351 1.113 ( 4.083 0.000 0.373) 4.100 1.244 ( -6.998 0.000 3.424) 7.791 1.270 ( 17.517 0.000 5.031) 18.225 1.312 ( 7.858 0.000 -5.776) 9.752 1.360 ( -1.225 0.000 1.629) 2.038 1.384 ( 1.008 0.000 -3.578) 3.717 1.393 ( -3.168 0.000 1.001) 3.322 1.434 ( 5.378 0.000 -5.483) 7.680 1.443 ( 1.489 0.000 2.563) 2.964 1.495 ( -0.533 0.000 3.262) 3.305 1.576 ( -6.636 0.000 -3.147) 7.345 1.580 ( -3.695 0.000 2.464) 4.441 1.654 ( -2.632 0.000 4.173) 4.934 1.708 ( -3.650 0.000 3.308) 4.926 1.814 ( 5.315 0.000 3.010) 6.108 1.841 ( 0.906 0.000 -1.542) 1.788 1.851 ( 0.434 0.000 -0.043) 0.436 1.864 ( 3.206 0.000 0.326) 3.223 1.883 ( -0.610 0.000 -1.261) 1.400 1.901 ( 0.467 0.000 0.673) 0.819 1.932 ( -3.580 0.000 2.165) 4.184 1.937 ( -2.079 0.000 2.792) 3.482 2.000 ( 1.974 0.000 -0.185) 1.982 2.071 ( -4.180 0.000 2.329) 4.785 2.072 ( 5.503 0.000 -3.105) 6.319 2.156 ( -1.539 0.000 -0.781) 1.726 2.157 ( 3.779 0.000 0.711) 3.845 2.195 ( -0.530 0.000 5.043) 5.071 2.249 ( 2.541 0.000 0.990) 2.727 2.258 ( -0.688 0.000 -2.427) 2.523 2.318 ( -2.881 0.000 -0.110) 2.883 2.324 ( -5.041 0.000 -5.797) 7.683 2.354 ( 3.611 0.000 -0.103) 3.612 2.420 ( -2.521 0.000 -0.923) 2.684 2.441 ( 0.690 0.000 0.721) 0.998 2.467 ( -1.713 0.000 -0.763) 1.875 2.538 ( 2.874 0.000 -3.815) 4.776 2.598 ( -1.047 0.000 -3.272) 3.436 2.689 ( -2.125 0.000 2.356) 3.173 2.705 ( 1.184 0.000 -0.190) 1.199 2.709 ( -2.557 0.000 0.230) 2.568 2.740 ( -1.753 0.000 1.419) 2.255 2.777 ( 2.689 0.000 -1.335) 3.002 2.820 ( 0.470 0.000 -0.678) 0.825 2.830 ( -0.450 0.000 -1.993) 2.044 2.840 ( -2.376 0.000 -0.526) 2.434 3.021 ( 2.938 0.000 2.849) 4.093 3.086 ( -3.003 0.000 3.091) 4.310 3.166 ( 2.166 0.000 1.492) 2.630 3.186 ( 1.082 0.000 0.984) 1.462 3.216 ( -0.411 0.000 -1.052) 1.130 3.226 ( -1.980 0.000 -0.186) 1.988 3.233 ( 3.915 0.000 -2.055) 4.422 3.308 ( -3.188 0.000 -2.078) 3.806 4.563 ( 0.763 0.000 0.175) 0.783 4.586 ( -1.318 0.000 -0.561) 1.433 4.671 ( 1.944 0.000 -0.416) 1.988 4.713 ( -1.945 0.000 -1.404) 2.399 4.901 ( 2.541 0.000 0.285) 2.557 4.935 ( 3.263 0.000 -0.541) 3.308 4.939 ( 0.507 0.000 -1.215) 1.317 4.957 ( -2.013 0.000 0.495) 2.073 4.960 ( -0.956 0.000 -1.136) 1.485 4.979 ( 0.301 0.000 -0.091) 0.315 5.007 ( -1.577 0.000 -0.751) 1.747 5.016 ( -3.635 0.000 -0.895) 3.743 5.216 ( 1.549 0.000 0.930) 1.806 5.250 ( -1.566 0.000 0.871) 1.792 5.290 ( 2.840 0.000 0.300) 2.855 5.293 ( 1.444 0.000 -0.418) 1.503 5.327 ( -1.660 0.000 -0.481) 1.729 5.332 ( 1.312 0.000 -0.878) 1.579 5.342 ( -1.785 0.000 -0.067) 1.786 5.357 ( -0.917 0.000 -0.257) 0.952 12.299 ( 0.766 0.000 -1.419) 1.612 12.324 ( -1.239 0.000 -2.025) 2.374 12.343 ( 0.498 0.000 0.179) 0.529 12.350 ( -0.189 0.000 0.056) 0.197 12.370 ( 0.582 0.000 -1.479) 1.589 12.392 ( -1.686 0.000 -2.719) 3.199 12.544 ( 1.275 0.000 2.931) 3.196 12.575 ( -1.720 0.000 2.552) 3.077 12.759 ( 1.966 0.000 0.249) 1.982 12.804 ( -2.251 0.000 -0.756) 2.375 12.969 ( 2.898 0.000 0.792) 3.004 13.007 ( -0.697 0.000 -0.624) 0.936 13.081 ( -0.073 0.000 0.233) 0.244 13.083 ( -0.346 0.000 0.390) 0.522 13.107 ( 0.795 0.000 0.931) 1.224 13.130 ( -1.370 0.000 1.504) 2.034 ======================= Grid point 30 (13/27) ======================= q-point: ( 0.00 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.279 ( 0.000 8.651 8.073) 11.833 0.318 ( 0.000 6.773 7.374) 10.013 0.628 ( 0.000 6.979 1.114) 7.067 0.760 ( 0.000 13.901 16.735) 21.756 0.764 ( 0.000 10.890 -2.960) 11.285 1.002 ( 0.000 2.852 -5.237) 5.964 1.071 ( 0.000 2.024 2.463) 3.188 1.133 ( 0.000 -10.096 0.043) 10.096 1.177 ( 0.000 1.553 -2.795) 3.197 1.215 ( 0.000 -2.598 -1.656) 3.081 1.301 ( 0.000 -0.881 0.663) 1.103 1.358 ( 0.000 -4.250 -1.164) 4.407 1.416 ( 0.000 -2.521 1.833) 3.117 1.495 ( 0.000 0.901 -1.863) 2.069 1.537 ( 0.000 -0.801 -1.491) 1.693 1.565 ( 0.000 -1.221 3.557) 3.761 1.600 ( 0.000 -2.424 -0.260) 2.438 1.644 ( 0.000 0.626 0.146) 0.643 1.645 ( 0.000 -1.232 -0.495) 1.328 1.714 ( 0.000 1.528 1.367) 2.050 1.720 ( 0.000 2.005 1.415) 2.454 1.760 ( 0.000 -5.371 -3.717) 6.531 1.831 ( 0.000 1.674 0.080) 1.676 1.845 ( 0.000 0.984 1.865) 2.109 1.866 ( 0.000 2.590 -2.905) 3.892 1.946 ( 0.000 2.383 0.461) 2.427 1.947 ( 0.000 3.785 -0.457) 3.812 1.960 ( 0.000 1.938 -0.977) 2.171 2.011 ( 0.000 1.652 -1.585) 2.289 2.012 ( 0.000 -1.524 0.606) 1.640 2.090 ( 0.000 5.540 -2.388) 6.032 2.094 ( 0.000 0.784 0.001) 0.784 2.172 ( 0.000 -3.693 2.748) 4.603 2.181 ( 0.000 -1.652 3.295) 3.686 2.182 ( 0.000 -0.595 4.252) 4.293 2.247 ( 0.000 -3.046 0.662) 3.117 2.373 ( 0.000 -2.181 0.514) 2.241 2.397 ( 0.000 -0.900 1.823) 2.033 2.440 ( 0.000 -1.590 -0.097) 1.593 2.456 ( 0.000 -0.966 -1.425) 1.721 2.464 ( 0.000 3.291 2.068) 3.887 2.544 ( 0.000 -0.002 -1.068) 1.068 2.559 ( 0.000 1.567 -0.705) 1.719 2.568 ( 0.000 0.375 -0.621) 0.725 2.666 ( 0.000 -7.227 -1.070) 7.306 2.683 ( 0.000 3.518 -1.596) 3.863 2.705 ( 0.000 -7.462 2.764) 7.957 2.708 ( 0.000 -2.638 0.753) 2.743 2.768 ( 0.000 -0.092 -3.310) 3.311 2.807 ( 0.000 -4.143 1.687) 4.474 2.871 ( 0.000 -3.218 1.159) 3.421 2.924 ( 0.000 1.828 -0.154) 1.835 3.037 ( 0.000 5.810 1.316) 5.957 3.044 ( 0.000 -0.548 0.386) 0.671 3.128 ( 0.000 1.076 -0.620) 1.242 3.155 ( 0.000 1.976 -0.437) 2.024 3.164 ( 0.000 1.435 1.167) 1.850 3.222 ( 0.000 1.262 0.553) 1.378 3.298 ( 0.000 0.527 -3.633) 3.671 3.362 ( 0.000 -2.407 -1.579) 2.879 4.564 ( 0.000 -0.703 0.977) 1.203 4.603 ( 0.000 -0.929 -0.327) 0.985 4.642 ( 0.000 1.009 -1.017) 1.433 4.735 ( 0.000 -1.366 -2.567) 2.907 4.857 ( 0.000 1.828 -0.019) 1.828 4.870 ( 0.000 1.730 -0.865) 1.934 4.943 ( 0.000 0.551 0.071) 0.556 4.946 ( 0.000 -0.425 0.011) 0.425 5.006 ( 0.000 -0.697 0.711) 0.996 5.031 ( 0.000 -3.780 0.321) 3.794 5.041 ( 0.000 0.365 -1.033) 1.096 5.107 ( 0.000 -0.514 -1.577) 1.659 5.185 ( 0.000 0.880 0.522) 1.024 5.199 ( 0.000 -0.158 0.454) 0.481 5.199 ( 0.000 0.268 0.604) 0.661 5.252 ( 0.000 -0.447 -0.622) 0.766 5.312 ( 0.000 1.518 0.809) 1.720 5.370 ( 0.000 0.427 0.372) 0.566 5.372 ( 0.000 -0.533 -1.071) 1.197 5.405 ( 0.000 1.326 -0.896) 1.600 12.293 ( 0.000 0.063 -1.665) 1.666 12.299 ( 0.000 -0.282 -0.134) 0.312 12.357 ( 0.000 0.738 0.179) 0.760 12.368 ( 0.000 0.589 1.636) 1.738 12.392 ( 0.000 2.211 -2.782) 3.554 12.467 ( 0.000 0.051 -0.479) 0.481 12.558 ( 0.000 1.197 2.068) 2.389 12.661 ( 0.000 -3.148 -0.236) 3.156 12.722 ( 0.000 1.102 1.253) 1.669 12.836 ( 0.000 -1.709 1.028) 1.994 12.895 ( 0.000 2.537 -1.325) 2.862 12.979 ( 0.000 0.349 -2.496) 2.520 13.072 ( 0.000 0.160 0.155) 0.223 13.093 ( 0.000 -0.326 0.005) 0.326 13.103 ( 0.000 0.043 0.649) 0.650 13.143 ( 0.000 -1.602 0.703) 1.750 ======================= Grid point 31 (14/27) ======================= q-point: ( 0.20 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.384 ( 8.100 8.997 2.446) 12.351 0.493 ( 9.704 4.376 1.053) 10.697 0.657 ( -0.023 10.755 3.548) 11.325 0.684 ( 4.077 2.701 3.476) 6.000 0.973 ( 9.189 8.213 5.977) 13.698 1.008 ( 0.523 0.133 -0.890) 1.041 1.084 ( 2.820 2.188 2.232) 4.210 1.165 ( 3.162 -6.806 -0.563) 7.526 1.200 ( 3.231 0.619 0.777) 3.380 1.257 ( 0.544 -1.145 -2.361) 2.679 1.294 ( -4.138 1.592 -0.862) 4.517 1.320 ( -0.148 -3.468 2.288) 4.157 1.356 ( -3.096 -5.948 0.339) 6.714 1.442 ( 1.083 3.003 1.854) 3.692 1.529 ( -1.901 -1.898 -0.861) 2.821 1.576 ( -2.798 4.613 -0.825) 5.458 1.607 ( -0.989 -1.600 0.950) 2.107 1.655 ( 2.343 -1.146 -0.030) 2.608 1.667 ( 2.206 1.354 0.718) 2.686 1.721 ( -0.121 0.058 0.451) 0.470 1.746 ( 1.400 -1.192 -1.523) 2.388 1.759 ( 2.159 -2.810 -0.527) 3.582 1.831 ( -0.175 1.263 3.200) 3.445 1.844 ( -0.259 -1.598 0.287) 1.644 1.879 ( 0.021 2.239 -2.260) 3.181 1.910 ( 1.615 1.850 -0.077) 2.457 1.937 ( -0.669 1.278 -0.124) 1.448 1.976 ( 0.443 2.103 1.332) 2.528 2.001 ( -0.555 1.810 0.154) 1.899 2.037 ( 0.040 -2.401 -3.185) 3.989 2.100 ( 0.653 2.456 0.048) 2.542 2.112 ( -0.656 -0.749 0.815) 1.287 2.153 ( -0.458 -0.658 1.235) 1.472 2.176 ( -0.050 -3.381 3.811) 5.095 2.229 ( 2.518 0.017 3.592) 4.387 2.248 ( 0.427 -2.269 0.438) 2.350 2.294 ( -5.000 -1.486 0.071) 5.217 2.381 ( -2.289 -0.776 0.437) 2.456 2.426 ( 1.619 -0.573 1.830) 2.510 2.438 ( -2.510 3.232 0.602) 4.137 2.490 ( 0.632 2.567 -3.095) 4.071 2.511 ( -0.267 -0.031 -0.088) 0.283 2.539 ( -0.939 -0.105 -0.370) 1.015 2.566 ( 0.524 1.053 -1.605) 1.990 2.660 ( -1.998 -3.534 0.044) 4.060 2.684 ( 1.010 -5.126 -1.713) 5.498 2.707 ( 1.664 2.014 -1.076) 2.825 2.754 ( -2.229 -1.971 -1.986) 3.577 2.782 ( 0.835 -3.267 1.537) 3.706 2.786 ( 0.401 -0.449 -1.468) 1.587 2.868 ( 0.006 -1.009 0.994) 1.416 2.911 ( -1.638 3.781 -0.568) 4.159 3.029 ( -0.301 4.465 0.793) 4.545 3.072 ( 1.819 -3.222 0.960) 3.822 3.150 ( 0.851 0.067 0.649) 1.072 3.166 ( 1.258 -0.251 0.426) 1.352 3.186 ( 1.326 1.957 -0.829) 2.505 3.216 ( -1.331 1.728 -0.354) 2.210 3.250 ( -2.239 -0.702 -0.270) 2.362 3.346 ( -1.451 -1.875 -1.622) 2.873 4.560 ( -0.063 0.169 0.537) 0.566 4.608 ( 0.136 -0.637 -0.916) 1.124 4.636 ( -0.136 0.362 -0.351) 0.522 4.727 ( -0.897 -1.654 -2.253) 2.935 4.872 ( 1.296 1.505 -0.037) 1.986 4.884 ( 1.594 1.101 -0.351) 1.969 4.932 ( -0.082 -0.035 -0.543) 0.551 4.958 ( 0.300 0.044 -0.209) 0.368 4.990 ( -1.569 -0.995 0.210) 1.870 5.006 ( -1.441 -1.168 0.147) 1.861 5.029 ( -1.075 -0.108 -0.962) 1.446 5.080 ( -2.328 -0.338 -1.385) 2.729 5.198 ( 1.110 0.970 0.561) 1.577 5.226 ( 2.263 -0.409 0.274) 2.316 5.255 ( 2.802 -1.106 -0.405) 3.040 5.266 ( 1.709 -0.532 -0.256) 1.808 5.300 ( -1.015 1.354 0.713) 1.836 5.357 ( -1.062 -0.264 -0.751) 1.327 5.370 ( -0.406 0.012 -0.018) 0.407 5.391 ( -1.276 1.176 -0.237) 1.752 12.297 ( 0.123 0.314 -1.110) 1.160 12.307 ( 0.948 -0.540 -1.354) 1.739 12.358 ( 0.025 0.777 0.104) 0.784 12.375 ( -0.037 0.620 -0.829) 1.036 12.377 ( -0.645 2.237 -0.216) 2.338 12.442 ( -2.081 0.193 -1.912) 2.833 12.539 ( -1.170 0.452 2.560) 2.851 12.593 ( -3.772 -2.435 1.084) 4.619 12.748 ( 1.765 1.919 1.389) 2.954 12.863 ( 0.319 0.634 -1.138) 1.341 12.892 ( 1.534 0.291 1.270) 2.012 12.995 ( 0.632 -0.844 -2.050) 2.305 13.078 ( 0.390 0.047 0.186) 0.435 13.094 ( -0.117 -0.111 0.152) 0.221 13.096 ( -0.238 -0.005 0.718) 0.756 13.139 ( -0.573 -1.489 1.277) 2.043 ======================= Grid point 32 (15/27) ======================= q-point: ( 0.40 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.516 ( 3.711 9.830 -3.828) 11.183 0.561 ( -0.987 9.808 -4.923) 11.019 0.770 ( 10.598 7.894 5.450) 14.295 0.861 ( 9.488 -4.646 4.830) 11.616 0.973 ( -2.757 -1.508 2.441) 3.979 1.007 ( -6.897 1.962 2.234) 7.511 1.061 ( -2.729 -1.246 1.037) 3.174 1.161 ( -8.529 -6.046 2.534) 10.757 1.258 ( 4.515 -8.116 0.701) 9.314 1.318 ( 4.212 -5.594 -0.931) 7.065 1.342 ( 2.021 -3.651 -0.737) 4.238 1.374 ( 5.673 5.534 -4.301) 9.017 1.380 ( 9.589 3.552 3.830) 10.919 1.465 ( -3.446 1.802 -0.555) 3.929 1.475 ( -1.630 2.883 0.608) 3.367 1.525 ( 2.025 5.173 -0.753) 5.606 1.592 ( -2.372 1.003 0.821) 2.703 1.639 ( -2.030 4.107 0.582) 4.618 1.667 ( -1.689 1.821 3.153) 4.013 1.723 ( -2.492 1.244 1.792) 3.312 1.800 ( 3.247 -2.569 -1.936) 4.570 1.833 ( 4.342 -2.184 2.131) 5.306 1.845 ( 1.541 -0.439 1.687) 2.326 1.876 ( 1.560 0.451 0.204) 1.636 1.879 ( -0.637 -0.214 -0.690) 0.963 1.892 ( -1.685 -0.345 0.628) 1.831 1.940 ( -1.144 -1.202 1.393) 2.167 1.941 ( -1.806 0.335 1.057) 2.119 1.981 ( 0.225 0.841 0.584) 1.048 2.052 ( -3.384 -1.597 1.227) 3.938 2.072 ( 1.376 -0.638 0.643) 1.648 2.106 ( -1.287 -3.611 2.491) 4.572 2.159 ( 1.122 -0.453 -0.216) 1.229 2.179 ( 0.011 -0.602 3.365) 3.418 2.207 ( 1.134 -2.334 -1.653) 3.077 2.259 ( -1.437 -4.702 -2.269) 5.415 2.289 ( 1.863 2.946 -0.212) 3.492 2.345 ( -2.382 1.850 -0.113) 3.018 2.391 ( 0.121 2.541 0.954) 2.717 2.428 ( -1.887 1.032 -0.233) 2.163 2.495 ( 0.118 2.500 -2.732) 3.705 2.508 ( -0.543 3.732 -1.778) 4.170 2.555 ( 2.711 1.427 -4.107) 5.124 2.586 ( 0.693 0.016 -2.025) 2.140 2.635 ( 0.209 -3.920 1.428) 4.177 2.668 ( -2.742 -2.812 -0.341) 3.943 2.715 ( -0.119 -1.487 -0.214) 1.507 2.743 ( -2.019 0.560 -0.167) 2.102 2.783 ( 3.161 1.271 -0.516) 3.446 2.815 ( 2.371 0.120 -0.801) 2.505 2.854 ( -1.961 0.593 0.421) 2.092 2.869 ( -2.122 2.486 -0.985) 3.414 3.034 ( 1.349 1.300 1.644) 2.492 3.094 ( -3.148 0.125 1.828) 3.642 3.126 ( 0.870 -4.189 1.212) 4.447 3.156 ( -1.062 -2.735 1.323) 3.218 3.205 ( 1.349 0.267 -0.322) 1.412 3.220 ( -0.060 0.738 -0.826) 1.109 3.258 ( 2.027 0.825 -0.600) 2.269 3.306 ( -2.281 -0.559 -1.506) 2.790 4.568 ( 0.883 0.589 0.005) 1.061 4.593 ( -1.295 0.793 -0.808) 1.720 4.655 ( 1.754 -1.539 -0.419) 2.371 4.697 ( -1.933 -1.679 -1.461) 2.948 4.905 ( 1.669 0.389 -0.072) 1.715 4.930 ( -0.205 -0.470 -0.218) 0.557 4.935 ( 2.585 -0.374 -0.874) 2.754 4.956 ( -0.975 -0.017 -0.763) 1.239 4.968 ( 0.470 0.549 -0.298) 0.782 4.983 ( -0.217 0.352 -0.031) 0.415 5.000 ( -1.667 -0.385 -0.707) 1.851 5.019 ( -3.132 0.183 -0.889) 3.261 5.228 ( 1.649 1.094 0.528) 2.048 5.261 ( -0.939 0.812 -0.081) 1.244 5.279 ( 1.368 -0.307 0.103) 1.406 5.301 ( 1.671 0.125 0.303) 1.703 5.308 ( 0.885 -0.751 -0.202) 1.178 5.334 ( -0.193 -0.361 -0.508) 0.652 5.351 ( -1.596 0.210 0.144) 1.616 5.359 ( -1.475 0.463 0.191) 1.558 12.306 ( 0.953 0.725 -1.642) 2.032 12.329 ( 0.481 0.158 -2.108) 2.168 12.341 ( -0.960 0.512 -0.882) 1.401 12.357 ( -0.918 0.691 -0.081) 1.152 12.386 ( 0.620 1.078 -1.021) 1.608 12.404 ( -1.194 1.386 -1.964) 2.685 12.525 ( -0.092 -1.802 2.372) 2.980 12.538 ( -1.487 -3.292 1.786) 4.030 12.790 ( 2.153 2.895 0.774) 3.690 12.835 ( -1.981 2.892 -0.436) 3.533 12.952 ( 2.839 -1.755 0.982) 3.479 12.993 ( -0.963 -1.541 -0.506) 1.886 13.082 ( 0.040 0.130 0.330) 0.357 13.085 ( -0.328 0.275 0.496) 0.655 13.104 ( 0.647 -0.334 0.860) 1.127 13.121 ( -0.983 -0.847 1.451) 1.947 ======================= Grid point 35 (16/27) ======================= q-point: ( 0.00 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.506 ( 0.000 13.202 -0.963) 13.237 0.520 ( 0.000 12.294 -0.511) 12.304 0.758 ( 0.000 2.730 -4.197) 5.007 0.809 ( 0.000 -8.895 -0.836) 8.934 0.873 ( 0.000 -0.198 3.280) 3.286 1.006 ( 0.000 -8.825 -2.768) 9.249 1.069 ( 0.000 6.559 2.847) 7.150 1.097 ( 0.000 7.107 9.605) 11.949 1.176 ( 0.000 3.617 -1.608) 3.959 1.250 ( 0.000 2.842 -1.898) 3.418 1.271 ( 0.000 -3.374 1.006) 3.521 1.319 ( 0.000 -2.637 -1.538) 3.052 1.397 ( 0.000 3.000 -0.888) 3.129 1.484 ( 0.000 -4.688 1.156) 4.828 1.490 ( 0.000 -0.041 -4.295) 4.295 1.544 ( 0.000 -1.853 -4.491) 4.858 1.544 ( 0.000 -1.358 0.155) 1.367 1.576 ( 0.000 -8.723 2.307) 9.023 1.629 ( 0.000 1.032 6.475) 6.556 1.663 ( 0.000 -2.371 3.632) 4.337 1.738 ( 0.000 1.154 2.002) 2.311 1.751 ( 0.000 0.049 0.756) 0.757 1.885 ( 0.000 3.384 3.569) 4.918 1.892 ( 0.000 4.025 -1.949) 4.472 1.927 ( 0.000 -0.023 3.232) 3.232 1.968 ( 0.000 0.058 -3.880) 3.881 1.982 ( 0.000 -0.262 0.370) 0.453 2.019 ( 0.000 1.489 -2.212) 2.666 2.030 ( 0.000 1.143 -0.613) 1.297 2.032 ( 0.000 4.557 -2.198) 5.060 2.072 ( 0.000 -0.158 1.754) 1.761 2.151 ( 0.000 -0.657 2.160) 2.257 2.155 ( 0.000 0.431 1.292) 1.362 2.164 ( 0.000 -4.045 -1.584) 4.344 2.186 ( 0.000 2.634 1.741) 3.157 2.207 ( 0.000 2.964 1.346) 3.256 2.297 ( 0.000 -5.168 -0.186) 5.172 2.323 ( 0.000 -5.347 0.159) 5.350 2.436 ( 0.000 0.000 1.509) 1.509 2.438 ( 0.000 -0.551 1.247) 1.363 2.522 ( 0.000 2.442 0.400) 2.475 2.541 ( 0.000 0.352 -0.781) 0.856 2.549 ( 0.000 -2.093 -0.794) 2.238 2.578 ( 0.000 -1.944 -0.288) 1.965 2.591 ( 0.000 1.754 -0.280) 1.776 2.623 ( 0.000 -2.431 1.789) 3.018 2.679 ( 0.000 1.520 -1.049) 1.847 2.732 ( 0.000 -3.592 -1.964) 4.094 2.764 ( 0.000 2.817 -2.015) 3.464 2.785 ( 0.000 0.280 -1.978) 1.998 2.838 ( 0.000 0.134 1.880) 1.884 2.881 ( 0.000 -3.936 1.779) 4.320 3.089 ( 0.000 3.151 -1.736) 3.598 3.125 ( 0.000 0.045 -0.318) 0.322 3.143 ( 0.000 3.318 -0.036) 3.318 3.176 ( 0.000 0.248 1.981) 1.997 3.205 ( 0.000 2.995 -0.840) 3.110 3.241 ( 0.000 1.432 0.257) 1.455 3.270 ( 0.000 -2.758 -1.273) 3.038 3.302 ( 0.000 -3.863 -0.665) 3.920 4.567 ( 0.000 0.714 -0.151) 0.730 4.584 ( 0.000 -1.059 -0.439) 1.147 4.670 ( 0.000 1.890 -1.808) 2.615 4.705 ( 0.000 -1.874 -2.355) 3.010 4.891 ( 0.000 1.389 -0.762) 1.584 4.894 ( 0.000 0.822 -0.994) 1.290 4.941 ( 0.000 0.235 0.719) 0.756 4.960 ( 0.000 1.222 0.359) 1.274 4.970 ( 0.000 -2.681 0.724) 2.777 4.987 ( 0.000 -1.393 0.564) 1.502 5.057 ( 0.000 1.464 -1.480) 2.082 5.087 ( 0.000 -1.556 -1.690) 2.297 5.195 ( 0.000 0.195 0.203) 0.281 5.197 ( 0.000 -0.083 0.323) 0.333 5.215 ( 0.000 1.339 0.625) 1.478 5.238 ( 0.000 -1.071 0.007) 1.071 5.340 ( 0.000 1.335 -0.590) 1.459 5.359 ( 0.000 -0.842 -1.154) 1.429 5.384 ( 0.000 1.197 1.141) 1.654 5.406 ( 0.000 -0.910 0.593) 1.086 12.296 ( 0.000 0.211 -1.142) 1.161 12.299 ( 0.000 0.004 -0.573) 0.573 12.370 ( 0.000 0.527 0.918) 1.059 12.374 ( 0.000 0.110 1.285) 1.289 12.433 ( 0.000 2.147 -2.681) 3.435 12.462 ( 0.000 -0.882 -2.094) 2.272 12.572 ( 0.000 0.829 2.521) 2.654 12.603 ( 0.000 -2.722 1.594) 3.155 12.755 ( 0.000 2.231 0.883) 2.399 12.798 ( 0.000 -2.375 0.984) 2.571 12.941 ( 0.000 2.271 -2.189) 3.154 12.972 ( 0.000 -1.107 -2.864) 3.071 13.077 ( 0.000 0.375 0.041) 0.377 13.085 ( 0.000 -0.497 -0.000) 0.497 13.107 ( 0.000 0.386 1.056) 1.124 13.119 ( 0.000 -1.000 1.329) 1.663 ======================= Grid point 36 (17/27) ======================= q-point: ( 0.20 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.553 ( 5.406 7.669 -0.277) 9.387 0.605 ( 5.474 6.143 -2.028) 8.474 0.745 ( 2.103 3.888 -0.815) 4.495 0.853 ( -0.107 7.813 2.512) 8.208 0.919 ( 6.390 -10.006 -1.241) 11.937 1.003 ( -1.133 -4.268 0.259) 4.423 1.090 ( 0.709 4.181 -0.983) 4.353 1.138 ( 0.175 1.413 0.176) 1.435 1.194 ( 2.814 -2.558 4.279) 5.724 1.213 ( -2.152 -3.765 0.685) 4.391 1.292 ( -2.929 2.372 0.006) 3.769 1.330 ( 1.777 1.050 0.371) 2.097 1.390 ( 2.185 6.247 -0.589) 6.645 1.466 ( 1.923 -1.674 0.345) 2.572 1.505 ( 0.356 2.299 2.826) 3.661 1.554 ( 1.049 -2.168 -1.808) 3.012 1.598 ( 4.958 -4.182 0.338) 6.495 1.609 ( 2.939 -4.653 1.058) 5.604 1.660 ( 2.176 -0.516 1.355) 2.615 1.681 ( 1.506 -1.124 1.424) 2.357 1.746 ( -0.242 1.688 0.075) 1.707 1.759 ( 2.006 -0.122 1.101) 2.292 1.836 ( -3.373 2.441 0.132) 4.166 1.880 ( -1.475 3.514 3.356) 5.078 1.903 ( -3.695 -2.410 -0.076) 4.412 1.935 ( -1.975 -0.454 1.778) 2.696 1.972 ( -0.522 2.547 -3.232) 4.148 1.997 ( -1.865 -0.055 -2.937) 3.479 2.025 ( -0.507 1.559 0.671) 1.771 2.045 ( 0.714 2.660 0.172) 2.759 2.069 ( -1.302 -0.786 2.726) 3.121 2.123 ( -1.019 -1.932 2.256) 3.140 2.127 ( -1.284 -1.587 0.651) 2.143 2.154 ( -0.249 -1.965 -0.490) 2.040 2.188 ( 0.948 -0.160 -0.341) 1.020 2.212 ( -1.759 -1.946 3.548) 4.412 2.308 ( 2.632 2.734 -0.560) 3.836 2.364 ( 1.781 -2.508 -0.022) 3.076 2.422 ( 0.103 1.492 3.305) 3.628 2.463 ( -0.001 -1.720 2.092) 2.709 2.499 ( -1.761 0.508 -1.478) 2.354 2.517 ( -0.598 -0.363 -3.727) 3.792 2.540 ( 1.727 1.992 -2.085) 3.361 2.591 ( 1.592 -4.066 -0.824) 4.443 2.630 ( 1.525 4.127 -0.241) 4.406 2.647 ( -1.698 1.992 -0.939) 2.781 2.697 ( -2.570 -2.968 -0.891) 4.026 2.712 ( 2.923 -3.196 -0.765) 4.398 2.770 ( 1.321 1.388 -0.661) 2.027 2.788 ( 0.467 -0.175 -1.684) 1.757 2.858 ( 1.542 1.370 1.638) 2.634 2.912 ( 1.411 -3.447 0.767) 3.803 3.065 ( -1.812 2.887 -0.407) 3.433 3.107 ( -2.290 3.280 0.566) 4.040 3.124 ( -0.850 -2.841 -0.903) 3.100 3.150 ( -2.312 -1.411 1.166) 2.949 3.220 ( 0.992 2.131 -0.687) 2.449 3.242 ( -1.242 0.122 -0.106) 1.252 3.253 ( 0.293 1.415 0.464) 1.518 3.299 ( -0.389 -3.095 -0.764) 3.212 4.569 ( 0.354 0.884 -0.177) 0.969 4.589 ( 0.623 -1.220 -0.575) 1.485 4.658 ( -1.109 1.788 -1.507) 2.588 4.694 ( -1.084 -1.986 -2.122) 3.102 4.898 ( 0.653 1.011 -0.710) 1.398 4.902 ( 0.747 0.682 -0.801) 1.290 4.932 ( -0.345 0.362 0.344) 0.607 4.957 ( -0.730 -1.816 0.265) 1.975 4.968 ( 0.317 0.705 0.187) 0.795 4.987 ( -0.119 -1.086 0.437) 1.177 5.040 ( -1.483 1.249 -1.349) 2.362 5.065 ( -1.915 -1.249 -1.502) 2.736 5.216 ( 1.332 0.721 -0.188) 1.526 5.221 ( 1.942 -0.101 -0.073) 1.946 5.244 ( 2.681 0.092 0.800) 2.800 5.255 ( 1.734 -0.778 0.454) 1.954 5.327 ( -1.219 1.314 -0.525) 1.868 5.346 ( -1.173 -0.849 -1.127) 1.835 5.378 ( -0.651 0.847 1.051) 1.499 5.394 ( -1.114 -0.601 0.835) 1.516 12.302 ( 0.415 0.211 -1.142) 1.234 12.304 ( 0.742 -0.023 -1.511) 1.684 12.375 ( 0.279 0.878 0.582) 1.090 12.383 ( 0.631 0.068 0.399) 0.749 12.415 ( -1.485 1.874 -1.595) 2.874 12.440 ( -1.481 -0.692 -2.189) 2.732 12.537 ( -2.659 -0.019 2.080) 3.376 12.554 ( -3.675 -1.731 0.813) 4.143 12.790 ( 2.690 2.553 1.353) 3.947 12.837 ( 3.047 -2.434 1.023) 4.032 12.930 ( -0.978 2.613 -1.167) 3.025 12.971 ( -0.304 -1.840 -1.884) 2.651 13.081 ( 0.319 0.298 0.202) 0.482 13.088 ( 0.257 -0.422 0.171) 0.523 13.101 ( -0.403 0.489 1.048) 1.225 13.115 ( -0.385 -1.070 1.400) 1.804 ======================= Grid point 37 (18/27) ======================= q-point: ( 0.40 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.675 ( 5.193 6.276 -2.340) 8.475 0.731 ( 4.602 3.715 -1.647) 6.139 0.796 ( 1.521 2.233 -0.272) 2.716 0.909 ( 2.205 -0.868 4.238) 4.856 0.927 ( 0.149 2.931 -0.241) 2.944 1.051 ( -1.601 1.631 -1.512) 2.740 1.074 ( -2.298 1.450 -0.118) 2.720 1.095 ( 1.870 -5.856 0.406) 6.160 1.152 ( -3.973 2.744 1.381) 5.022 1.202 ( 0.927 -3.561 1.456) 3.958 1.246 ( -0.627 -5.613 1.656) 5.885 1.325 ( -4.062 -7.101 2.359) 8.514 1.489 ( 5.504 6.571 -2.100) 8.825 1.539 ( 6.064 3.698 0.601) 7.128 1.585 ( 1.580 4.433 0.877) 4.788 1.603 ( 4.827 3.593 0.916) 6.087 1.627 ( -0.982 3.652 -2.240) 4.396 1.673 ( -1.532 -0.690 -0.572) 1.775 1.695 ( 2.348 -2.652 -0.072) 3.542 1.722 ( 2.369 -2.005 3.120) 4.400 1.750 ( -0.704 1.052 -0.458) 1.346 1.792 ( -0.709 -0.737 1.040) 1.459 1.809 ( -2.894 -3.620 -1.892) 5.006 1.835 ( 2.028 -3.307 0.229) 3.886 1.863 ( 2.288 -0.191 4.221) 4.805 1.880 ( -0.998 -1.078 1.903) 2.404 1.942 ( -2.730 0.827 -0.730) 2.944 1.955 ( -2.365 0.086 -1.570) 2.840 2.011 ( -0.425 2.045 1.556) 2.605 2.036 ( -1.895 0.240 2.577) 3.207 2.053 ( -0.489 -1.737 1.986) 2.683 2.060 ( -2.342 -1.246 1.925) 3.277 2.150 ( 2.044 0.200 1.652) 2.636 2.171 ( 1.558 -1.321 0.875) 2.222 2.188 ( -0.921 0.066 2.540) 2.703 2.199 ( -0.593 -1.434 0.566) 1.652 2.348 ( 1.777 3.442 -0.278) 3.883 2.393 ( -0.634 2.676 -0.779) 2.858 2.405 ( -0.272 -1.075 0.278) 1.144 2.434 ( -1.527 -0.339 1.516) 2.178 2.518 ( 2.725 -0.274 -2.723) 3.862 2.526 ( 0.794 -0.579 -2.383) 2.577 2.564 ( -0.844 0.332 -2.567) 2.723 2.594 ( -1.380 -1.620 -2.676) 3.419 2.632 ( 0.129 0.988 -0.562) 1.144 2.652 ( -0.054 5.058 -1.408) 5.251 2.675 ( 2.673 -2.456 -1.324) 3.864 2.731 ( -1.114 -2.425 -1.519) 3.070 2.808 ( 2.151 0.753 0.115) 2.282 2.817 ( 2.798 -0.197 -0.066) 2.806 2.864 ( -1.913 1.450 0.905) 2.566 2.892 ( -3.117 -0.503 -0.044) 3.157 3.058 ( -0.687 -0.488 0.816) 1.173 3.062 ( 0.766 -0.378 0.621) 1.056 3.079 ( -1.926 -0.579 0.797) 2.163 3.108 ( -2.037 -2.367 0.926) 3.257 3.231 ( 0.822 1.945 0.141) 2.116 3.245 ( 0.094 1.637 -0.161) 1.647 3.260 ( 0.724 -0.427 0.010) 0.840 3.283 ( -1.073 -1.824 -0.618) 2.205 4.586 ( 1.305 1.386 -0.372) 1.940 4.610 ( 0.700 -0.070 -1.161) 1.358 4.629 ( -0.831 -0.032 -0.531) 0.987 4.660 ( -2.030 -2.189 -1.416) 3.304 4.914 ( 0.806 0.597 -0.627) 1.183 4.925 ( 1.271 -0.589 -0.683) 1.558 4.928 ( -0.224 0.352 -0.123) 0.435 4.944 ( -0.487 -1.151 -0.522) 1.355 4.980 ( 0.932 0.596 -0.092) 1.110 4.986 ( 0.344 -0.059 -0.104) 0.364 5.005 ( -1.614 0.799 -0.827) 1.981 5.018 ( -2.312 -0.425 -0.914) 2.522 5.249 ( 1.785 1.052 -0.326) 2.097 5.262 ( 1.834 -0.424 -0.816) 2.052 5.287 ( -0.863 0.493 -0.252) 1.025 5.294 ( 0.211 -0.462 -0.088) 0.515 5.309 ( 1.826 0.658 0.786) 2.094 5.324 ( 0.431 -0.749 0.021) 0.864 5.354 ( -1.696 0.372 0.927) 1.968 5.362 ( -1.911 -0.276 1.001) 2.175 12.320 ( 1.383 0.661 -2.000) 2.520 12.328 ( 1.530 -0.192 -2.033) 2.552 12.358 ( -1.822 0.941 -2.182) 2.994 12.367 ( -2.104 0.077 -1.549) 2.614 12.411 ( 1.442 1.871 0.172) 2.368 12.432 ( 0.231 0.923 0.016) 0.952 12.480 ( -2.076 -2.228 1.093) 3.235 12.489 ( -2.139 -2.008 1.189) 3.166 12.848 ( 2.649 3.273 1.151) 4.366 12.890 ( -0.167 1.950 -0.151) 1.963 12.912 ( 1.168 -1.542 1.260) 2.308 12.953 ( -1.531 -2.764 -0.148) 3.163 13.087 ( 0.259 0.407 0.512) 0.703 13.093 ( -0.207 0.447 0.668) 0.830 13.096 ( 0.313 -0.385 0.785) 0.929 13.105 ( -0.479 -0.804 1.153) 1.485 ======================= Grid point 50 (19/27) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.404 ( 0.000 0.000 5.858) 5.858 0.518 ( 0.000 0.000 -5.405) 5.405 0.565 ( 0.000 0.000 12.263) 12.263 0.779 ( 0.000 0.000 -6.894) 6.894 0.800 ( 0.000 0.000 11.680) 11.680 1.031 ( 0.000 0.000 16.871) 16.871 1.046 ( 0.000 0.000 -10.230) 10.230 1.090 ( 0.000 0.000 0.239) 0.239 1.091 ( 0.000 0.000 1.052) 1.052 1.303 ( 0.000 0.000 -6.306) 6.306 1.413 ( 0.000 0.000 2.758) 2.758 1.439 ( 0.000 0.000 2.707) 2.707 1.465 ( 0.000 0.000 0.935) 0.935 1.492 ( 0.000 0.000 1.196) 1.196 1.501 ( 0.000 0.000 -2.447) 2.447 1.533 ( 0.000 0.000 -6.094) 6.094 1.593 ( 0.000 0.000 3.378) 3.378 1.643 ( 0.000 0.000 0.182) 0.182 1.648 ( 0.000 0.000 0.837) 0.837 1.691 ( 0.000 0.000 -5.006) 5.006 1.707 ( 0.000 0.000 0.953) 0.953 1.727 ( 0.000 0.000 1.844) 1.844 1.753 ( 0.000 0.000 -3.579) 3.579 1.796 ( 0.000 0.000 -4.123) 4.123 1.866 ( 0.000 0.000 0.120) 0.120 1.868 ( 0.000 0.000 -1.348) 1.348 1.952 ( 0.000 0.000 0.652) 0.652 1.953 ( 0.000 0.000 0.716) 0.716 2.006 ( 0.000 0.000 1.299) 1.299 2.016 ( 0.000 0.000 6.821) 6.821 2.034 ( 0.000 0.000 -1.063) 1.063 2.131 ( 0.000 0.000 -0.739) 0.739 2.267 ( 0.000 0.000 3.021) 3.021 2.287 ( 0.000 0.000 5.265) 5.265 2.298 ( 0.000 0.000 -0.176) 0.176 2.339 ( 0.000 0.000 1.026) 1.026 2.397 ( 0.000 0.000 0.391) 0.391 2.409 ( 0.000 0.000 1.529) 1.529 2.412 ( 0.000 0.000 1.548) 1.548 2.420 ( 0.000 0.000 -2.501) 2.501 2.454 ( 0.000 0.000 -2.232) 2.232 2.480 ( 0.000 0.000 -3.369) 3.369 2.573 ( 0.000 0.000 1.466) 1.466 2.604 ( 0.000 0.000 1.604) 1.604 2.641 ( 0.000 0.000 -4.281) 4.281 2.641 ( 0.000 0.000 6.115) 6.115 2.669 ( 0.000 0.000 -4.298) 4.298 2.756 ( 0.000 0.000 -4.251) 4.251 2.813 ( 0.000 0.000 2.194) 2.194 2.863 ( 0.000 0.000 0.684) 0.684 2.877 ( 0.000 0.000 -0.595) 0.595 2.897 ( 0.000 0.000 -5.684) 5.684 2.994 ( 0.000 0.000 2.489) 2.489 3.049 ( 0.000 0.000 -2.558) 2.558 3.116 ( 0.000 0.000 0.433) 0.433 3.126 ( 0.000 0.000 -0.353) 0.353 3.186 ( 0.000 0.000 2.511) 2.511 3.231 ( 0.000 0.000 -1.833) 1.833 3.245 ( 0.000 0.000 4.290) 4.290 3.327 ( 0.000 0.000 -3.478) 3.478 4.609 ( 0.000 0.000 0.059) 0.059 4.611 ( 0.000 0.000 0.854) 0.854 4.628 ( 0.000 0.000 0.902) 0.902 4.684 ( 0.000 0.000 -3.364) 3.364 4.841 ( 0.000 0.000 0.152) 0.152 4.844 ( 0.000 0.000 -0.060) 0.060 4.940 ( 0.000 0.000 0.198) 0.198 4.946 ( 0.000 0.000 -0.251) 0.251 5.028 ( 0.000 0.000 0.045) 0.045 5.036 ( 0.000 0.000 1.546) 1.546 5.046 ( 0.000 0.000 -1.613) 1.613 5.073 ( 0.000 0.000 -1.919) 1.919 5.199 ( 0.000 0.000 1.373) 1.373 5.208 ( 0.000 0.000 0.535) 0.535 5.212 ( 0.000 0.000 0.183) 0.183 5.229 ( 0.000 0.000 -1.417) 1.417 5.328 ( 0.000 0.000 1.561) 1.561 5.355 ( 0.000 0.000 -1.039) 1.039 5.367 ( 0.000 0.000 0.056) 0.056 5.371 ( 0.000 0.000 -0.355) 0.355 12.270 ( 0.000 0.000 -0.135) 0.135 12.290 ( 0.000 0.000 -1.896) 1.896 12.334 ( 0.000 0.000 0.393) 0.393 12.343 ( 0.000 0.000 -0.387) 0.387 12.401 ( 0.000 0.000 2.399) 2.399 12.448 ( 0.000 0.000 -1.812) 1.812 12.605 ( 0.000 0.000 3.111) 3.111 12.660 ( 0.000 0.000 -2.213) 2.213 12.761 ( 0.000 0.000 2.583) 2.583 12.816 ( 0.000 0.000 -2.620) 2.620 12.905 ( 0.000 0.000 2.312) 2.312 12.944 ( 0.000 0.000 -1.547) 1.547 13.080 ( 0.000 0.000 0.676) 0.676 13.093 ( 0.000 0.000 -0.398) 0.398 13.117 ( 0.000 0.000 0.838) 0.838 13.140 ( 0.000 0.000 -1.312) 1.312 ======================= Grid point 51 (20/27) ======================= q-point: ( 0.20 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.376 ( -2.033 0.000 3.042) 3.658 0.447 ( -4.801 0.000 -3.826) 6.139 0.681 ( 8.701 0.000 12.787) 15.467 0.900 ( 7.509 0.000 9.674) 12.246 0.915 ( 10.529 0.000 -8.442) 13.495 1.071 ( -1.300 0.000 1.212) 1.777 1.085 ( -0.325 0.000 -0.184) 0.373 1.120 ( 6.350 0.000 -9.484) 11.413 1.125 ( 8.221 0.000 10.873) 13.631 1.253 ( -5.475 0.000 -1.942) 5.809 1.375 ( -3.237 0.000 0.563) 3.285 1.406 ( -2.228 0.000 3.084) 3.804 1.433 ( 0.368 0.000 -1.632) 1.673 1.469 ( -3.063 0.000 -2.786) 4.141 1.523 ( 4.071 0.000 3.637) 5.459 1.534 ( -5.400 0.000 5.074) 7.410 1.574 ( 2.992 0.000 -2.188) 3.707 1.642 ( -5.640 0.000 -4.733) 7.363 1.688 ( 2.278 0.000 1.186) 2.568 1.709 ( 3.093 0.000 -0.681) 3.167 1.750 ( 4.301 0.000 1.696) 4.623 1.775 ( 4.253 0.000 1.711) 4.584 1.822 ( 5.473 0.000 -3.316) 6.399 1.846 ( 3.366 0.000 -3.902) 5.153 1.875 ( 1.323 0.000 0.355) 1.370 1.893 ( -1.268 0.000 0.525) 1.372 1.898 ( 2.970 0.000 -2.388) 3.811 1.911 ( -2.487 0.000 -0.895) 2.643 2.012 ( -0.373 0.000 6.394) 6.405 2.026 ( 0.968 0.000 3.344) 3.481 2.092 ( 2.714 0.000 -2.772) 3.880 2.112 ( -1.593 0.000 -0.285) 1.618 2.255 ( -1.357 0.000 3.854) 4.086 2.291 ( -0.313 0.000 3.316) 3.331 2.293 ( -2.719 0.000 1.847) 3.287 2.324 ( -0.821 0.000 0.852) 1.183 2.353 ( -4.469 0.000 -0.369) 4.485 2.374 ( -1.344 0.000 0.009) 1.344 2.384 ( -1.066 0.000 1.210) 1.613 2.392 ( -4.613 0.000 -2.475) 5.235 2.424 ( -0.364 0.000 -1.972) 2.006 2.447 ( -2.628 0.000 -3.436) 4.326 2.563 ( -3.817 0.000 2.670) 4.658 2.580 ( -0.792 0.000 0.360) 0.870 2.651 ( 3.580 0.000 0.545) 3.621 2.684 ( 1.647 0.000 -2.726) 3.185 2.696 ( 2.007 0.000 -0.541) 2.079 2.750 ( -0.628 0.000 -3.633) 3.687 2.799 ( -1.057 0.000 1.122) 1.542 2.824 ( -2.693 0.000 1.234) 2.962 2.842 ( -3.131 0.000 -2.039) 3.736 2.850 ( -1.716 0.000 -1.232) 2.112 3.031 ( 2.719 0.000 3.151) 4.162 3.096 ( 3.543 0.000 -2.926) 4.595 3.140 ( 1.965 0.000 0.812) 2.126 3.164 ( 1.770 0.000 -1.170) 2.122 3.198 ( 1.062 0.000 1.492) 1.832 3.223 ( -2.037 0.000 4.226) 4.692 3.231 ( -0.065 0.000 -1.556) 1.557 3.305 ( -2.029 0.000 -3.510) 4.054 4.581 ( -1.164 0.000 0.989) 1.527 4.597 ( -1.239 0.000 -0.668) 1.407 4.646 ( 1.022 0.000 1.096) 1.498 4.689 ( 0.038 0.000 -2.795) 2.795 4.860 ( 1.764 0.000 0.275) 1.785 4.866 ( 2.045 0.000 -0.260) 2.062 4.930 ( -0.582 0.000 0.476) 0.752 4.944 ( -0.263 0.000 -0.767) 0.811 5.008 ( -1.890 0.000 -0.222) 1.903 5.016 ( -1.536 0.000 -0.912) 1.786 5.018 ( -1.666 0.000 1.345) 2.142 5.050 ( -2.074 0.000 -1.661) 2.657 5.212 ( 1.081 0.000 1.312) 1.699 5.239 ( 0.936 0.000 -1.308) 1.609 5.245 ( 2.625 0.000 0.711) 2.720 5.259 ( 3.257 0.000 -0.745) 3.342 5.315 ( -1.079 0.000 1.512) 1.858 5.343 ( -1.153 0.000 -1.038) 1.551 5.363 ( -0.499 0.000 -0.102) 0.509 5.364 ( -0.607 0.000 -0.290) 0.673 12.274 ( 0.321 0.000 -0.348) 0.473 12.287 ( -0.087 0.000 -1.533) 1.536 12.339 ( 0.379 0.000 0.368) 0.528 12.346 ( 0.269 0.000 -0.315) 0.414 12.376 ( -2.034 0.000 0.895) 2.222 12.403 ( -3.484 0.000 -1.621) 3.843 12.603 ( -0.122 0.000 2.874) 2.877 12.638 ( -1.353 0.000 -0.522) 1.450 12.761 ( 0.105 0.000 2.050) 2.053 12.807 ( -0.852 0.000 -2.185) 2.345 12.936 ( 2.492 0.000 1.809) 3.080 12.969 ( 1.677 0.000 -1.476) 2.234 13.086 ( 0.312 0.000 0.478) 0.571 13.094 ( -0.004 0.000 -0.248) 0.248 13.117 ( 0.219 0.000 1.318) 1.336 13.147 ( 0.306 0.000 -1.300) 1.336 ======================= Grid point 52 (21/27) ======================= q-point: ( 0.40 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.348 ( -0.329 0.000 -1.484) 1.520 0.368 ( -2.380 0.000 -3.353) 4.112 0.871 ( 9.363 0.000 10.748) 14.254 1.013 ( 1.759 0.000 3.692) 4.089 1.040 ( -1.433 0.000 0.667) 1.581 1.070 ( -8.883 0.000 3.192) 9.439 1.115 ( 6.923 0.000 -7.761) 10.400 1.151 ( 8.054 0.000 4.246) 9.105 1.231 ( -3.406 0.000 -7.578) 8.308 1.286 ( 8.415 0.000 -7.346) 11.170 1.338 ( -7.134 0.000 4.751) 8.571 1.392 ( -1.529 0.000 0.638) 1.657 1.424 ( -3.129 0.000 1.355) 3.410 1.439 ( 10.996 0.000 5.865) 12.462 1.486 ( -8.418 0.000 -4.843) 9.711 1.506 ( 5.305 0.000 0.133) 5.307 1.577 ( -0.384 0.000 3.763) 3.783 1.607 ( -2.154 0.000 0.555) 2.224 1.720 ( 1.227 0.000 2.000) 2.346 1.743 ( 0.045 0.000 -0.069) 0.082 1.821 ( 0.229 0.000 -0.072) 0.240 1.838 ( -1.423 0.000 -1.234) 1.884 1.842 ( 3.020 0.000 2.480) 3.908 1.878 ( -0.012 0.000 0.505) 0.505 1.922 ( 3.589 0.000 1.665) 3.957 1.949 ( 4.947 0.000 1.092) 5.066 1.963 ( 1.676 0.000 -1.547) 2.281 1.988 ( 1.909 0.000 3.448) 3.941 2.042 ( 5.917 0.000 -0.124) 5.918 2.051 ( 2.952 0.000 2.445) 3.833 2.075 ( -0.653 0.000 0.102) 0.661 2.118 ( -1.062 0.000 -2.980) 3.164 2.136 ( -7.182 0.000 2.759) 7.694 2.214 ( -7.501 0.000 -4.112) 8.554 2.273 ( -0.108 0.000 1.445) 1.449 2.274 ( -0.148 0.000 2.798) 2.802 2.301 ( -2.822 0.000 1.776) 3.334 2.304 ( -1.895 0.000 -1.258) 2.274 2.367 ( 0.187 0.000 1.188) 1.203 2.394 ( -1.979 0.000 -1.363) 2.403 2.399 ( 0.193 0.000 -3.050) 3.056 2.405 ( 0.205 0.000 -4.805) 4.810 2.488 ( -1.438 0.000 1.013) 1.759 2.533 ( -3.553 0.000 -2.981) 4.638 2.713 ( 2.444 0.000 0.978) 2.633 2.723 ( 0.838 0.000 1.415) 1.645 2.740 ( 1.550 0.000 -1.193) 1.956 2.740 ( -0.346 0.000 0.821) 0.891 2.781 ( -0.405 0.000 1.696) 1.744 2.785 ( 0.161 0.000 -1.309) 1.319 2.801 ( -1.107 0.000 -1.378) 1.767 2.816 ( -1.787 0.000 -1.567) 2.377 3.094 ( 3.283 0.000 3.962) 5.145 3.165 ( -2.873 0.000 3.922) 4.862 3.174 ( 3.273 0.000 -3.255) 4.616 3.180 ( 1.476 0.000 0.175) 1.486 3.188 ( 0.729 0.000 -0.532) 0.903 3.211 ( 0.211 0.000 0.710) 0.741 3.224 ( -0.669 0.000 -0.383) 0.770 3.248 ( -3.282 0.000 -3.617) 4.884 4.570 ( 0.018 0.000 0.402) 0.403 4.577 ( -0.637 0.000 -0.328) 0.717 4.665 ( 0.783 0.000 0.072) 0.787 4.681 ( -0.709 0.000 -1.427) 1.594 4.910 ( 2.731 0.000 0.530) 2.782 4.922 ( 3.025 0.000 -0.667) 3.098 4.925 ( 0.160 0.000 -0.104) 0.191 4.935 ( -0.646 0.000 -1.027) 1.214 4.972 ( -2.530 0.000 0.930) 2.696 4.979 ( -0.349 0.000 0.194) 0.399 4.989 ( -1.040 0.000 -0.780) 1.300 4.994 ( -3.125 0.000 -1.151) 3.330 5.240 ( 1.480 0.000 1.186) 1.896 5.259 ( 0.357 0.000 -0.446) 0.571 5.292 ( -0.459 0.000 0.702) 0.838 5.300 ( 2.350 0.000 0.639) 2.436 5.312 ( -1.578 0.000 -0.935) 1.834 5.315 ( 1.968 0.000 -0.756) 2.108 5.341 ( -1.437 0.000 0.119) 1.442 5.348 ( -1.097 0.000 -0.470) 1.193 12.281 ( 0.463 0.000 -0.252) 0.527 12.290 ( 0.053 0.000 -1.072) 1.074 12.336 ( -1.440 0.000 -1.140) 1.837 12.340 ( -1.817 0.000 -1.673) 2.470 12.347 ( 0.347 0.000 0.219) 0.411 12.351 ( 0.060 0.000 -0.074) 0.095 12.605 ( 0.355 0.000 2.137) 2.166 12.617 ( -0.762 0.000 0.986) 1.246 12.768 ( 0.571 0.000 0.661) 0.874 12.785 ( -1.038 0.000 -0.974) 1.423 12.985 ( 1.717 0.000 0.679) 1.847 12.996 ( 0.614 0.000 -0.469) 0.772 13.088 ( -0.059 0.000 0.285) 0.291 13.090 ( -0.292 0.000 0.142) 0.325 13.129 ( 0.772 0.000 1.040) 1.295 13.144 ( -0.547 0.000 -0.212) 0.587 ======================= Grid point 55 (22/27) ======================= q-point: ( 0.00 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.452 ( 0.000 0.485 4.050) 4.078 0.453 ( 0.000 4.992 4.589) 6.780 0.697 ( 0.000 -3.208 6.971) 7.674 0.739 ( 0.000 11.072 1.231) 11.140 0.860 ( 0.000 3.400 -3.314) 4.748 0.965 ( 0.000 -7.774 -11.070) 13.527 1.118 ( 0.000 1.629 1.452) 2.182 1.118 ( 0.000 2.807 4.524) 5.324 1.177 ( 0.000 10.981 8.946) 14.164 1.289 ( 0.000 -4.994 4.017) 6.409 1.326 ( 0.000 -1.359 -2.104) 2.504 1.356 ( 0.000 -4.775 2.729) 5.499 1.390 ( 0.000 -4.788 -2.296) 5.310 1.490 ( 0.000 -3.966 2.393) 4.632 1.492 ( 0.000 -2.459 -4.131) 4.807 1.571 ( 0.000 0.807 -5.810) 5.866 1.609 ( 0.000 -1.319 1.316) 1.863 1.622 ( 0.000 -3.303 0.760) 3.389 1.683 ( 0.000 3.314 -2.553) 4.184 1.694 ( 0.000 3.576 0.289) 3.587 1.700 ( 0.000 1.202 -0.221) 1.222 1.729 ( 0.000 0.726 -0.880) 1.141 1.802 ( 0.000 2.102 -0.297) 2.123 1.808 ( 0.000 4.625 -1.204) 4.779 1.910 ( 0.000 3.138 -0.629) 3.201 1.922 ( 0.000 3.907 -0.336) 3.921 1.963 ( 0.000 1.267 3.960) 4.158 1.982 ( 0.000 2.518 1.331) 2.848 2.019 ( 0.000 1.320 1.595) 2.070 2.036 ( 0.000 -0.086 0.158) 0.180 2.067 ( 0.000 5.000 1.263) 5.157 2.116 ( 0.000 -0.580 0.500) 0.766 2.214 ( 0.000 -5.702 0.276) 5.709 2.227 ( 0.000 -4.970 -0.528) 4.998 2.269 ( 0.000 -2.622 4.450) 5.165 2.284 ( 0.000 -3.368 2.760) 4.355 2.367 ( 0.000 -0.860 -2.739) 2.871 2.393 ( 0.000 -1.682 -1.547) 2.286 2.395 ( 0.000 -1.703 -0.914) 1.933 2.431 ( 0.000 -1.926 -1.229) 2.285 2.506 ( 0.000 3.735 1.615) 4.069 2.538 ( 0.000 3.100 -1.340) 3.377 2.566 ( 0.000 1.167 3.369) 3.565 2.597 ( 0.000 -3.348 3.022) 4.510 2.629 ( 0.000 -3.355 -2.244) 4.036 2.655 ( 0.000 3.284 -0.350) 3.303 2.662 ( 0.000 -2.346 -3.432) 4.157 2.697 ( 0.000 0.329 -3.555) 3.571 2.749 ( 0.000 -3.949 3.352) 5.180 2.827 ( 0.000 -6.020 -2.319) 6.451 2.887 ( 0.000 -0.845 0.785) 1.153 2.909 ( 0.000 1.408 -1.093) 1.782 3.046 ( 0.000 5.014 0.174) 5.017 3.051 ( 0.000 0.722 0.037) 0.723 3.119 ( 0.000 0.049 0.066) 0.082 3.135 ( 0.000 1.223 -1.230) 1.734 3.200 ( 0.000 1.172 1.985) 2.305 3.237 ( 0.000 0.617 -1.349) 1.483 3.260 ( 0.000 0.655 2.034) 2.137 3.316 ( 0.000 -1.291 -2.708) 3.000 4.587 ( 0.000 -1.808 0.940) 2.038 4.596 ( 0.000 -1.260 -0.233) 1.281 4.632 ( 0.000 0.425 0.549) 0.695 4.673 ( 0.000 -0.902 -2.969) 3.103 4.857 ( 0.000 1.385 0.028) 1.385 4.860 ( 0.000 1.335 -0.253) 1.359 4.947 ( 0.000 0.743 0.227) 0.777 4.948 ( 0.000 0.294 0.114) 0.316 5.019 ( 0.000 -0.710 -0.600) 0.930 5.022 ( 0.000 -2.239 -0.696) 2.344 5.030 ( 0.000 -0.701 1.467) 1.626 5.067 ( 0.000 -0.751 -2.018) 2.154 5.198 ( 0.000 0.027 0.675) 0.675 5.206 ( 0.000 -0.353 0.030) 0.354 5.217 ( 0.000 0.752 0.976) 1.232 5.236 ( 0.000 0.407 -0.847) 0.939 5.329 ( 0.000 0.027 0.741) 0.742 5.347 ( 0.000 -0.631 -1.116) 1.282 5.381 ( 0.000 1.359 0.689) 1.524 5.394 ( 0.000 1.673 -0.519) 1.752 12.275 ( 0.000 0.551 0.000) 0.551 12.290 ( 0.000 0.324 -1.025) 1.075 12.354 ( 0.000 1.171 -0.423) 1.245 12.356 ( 0.000 1.115 -0.251) 1.143 12.404 ( 0.000 0.465 1.805) 1.864 12.443 ( 0.000 -0.587 -1.760) 1.856 12.608 ( 0.000 0.201 2.316) 2.325 12.646 ( 0.000 -1.345 -1.287) 1.862 12.762 ( 0.000 0.338 2.477) 2.500 12.817 ( 0.000 -0.218 -2.531) 2.541 12.905 ( 0.000 0.212 1.824) 1.836 12.941 ( 0.000 -0.388 -1.613) 1.659 13.080 ( 0.000 -0.050 0.547) 0.550 13.090 ( 0.000 -0.284 -0.345) 0.447 13.118 ( 0.000 0.205 0.812) 0.837 13.137 ( 0.000 -0.267 -0.860) 0.901 ======================= Grid point 56 (23/27) ======================= q-point: ( 0.20 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.453 ( 0.036 7.053 2.315) 7.423 0.485 ( 0.608 4.708 -1.210) 4.899 0.768 ( 4.359 7.665 6.795) 11.133 0.790 ( 8.161 -5.706 7.234) 12.308 0.939 ( 5.407 0.566 -4.072) 6.793 1.018 ( 3.500 -7.378 -8.638) 11.886 1.086 ( -0.386 1.061 2.225) 2.495 1.151 ( 1.578 4.422 -3.761) 6.015 1.214 ( 2.403 2.438 4.885) 5.965 1.266 ( -4.083 -0.607 -1.299) 4.328 1.334 ( 4.524 2.280 7.549) 9.091 1.377 ( 0.419 -4.149 2.847) 5.050 1.387 ( -2.674 -5.552 1.758) 6.408 1.473 ( 0.088 0.185 -1.346) 1.362 1.496 ( 0.539 -1.257 -0.362) 1.414 1.547 ( -2.646 3.373 -3.640) 5.624 1.617 ( 0.429 0.872 1.256) 1.588 1.660 ( 0.324 0.067 0.671) 0.748 1.677 ( 1.827 -0.808 -0.824) 2.161 1.710 ( 2.517 -3.472 -1.697) 4.612 1.724 ( 2.504 1.137 0.205) 2.758 1.734 ( 1.030 0.984 -1.087) 1.792 1.821 ( 1.301 -0.287 -0.734) 1.521 1.834 ( 1.590 1.717 -2.616) 3.510 1.889 ( -0.412 1.190 1.671) 2.092 1.933 ( 1.405 2.093 -2.451) 3.516 1.961 ( 0.297 4.530 2.170) 5.032 1.965 ( 0.369 2.960 3.293) 4.443 2.035 ( 0.481 1.532 2.813) 3.239 2.060 ( 0.706 2.437 1.209) 2.810 2.094 ( 0.922 1.072 0.663) 1.562 2.115 ( 0.713 0.947 -0.809) 1.435 2.189 ( -2.421 -4.830 1.709) 5.667 2.229 ( -0.396 -5.769 -1.168) 5.899 2.270 ( -1.261 -4.148 3.416) 5.520 2.289 ( 0.886 -1.080 2.637) 2.984 2.318 ( -4.613 -2.166 0.624) 5.134 2.367 ( -1.258 0.142 -4.105) 4.296 2.387 ( -2.337 0.519 -0.341) 2.418 2.403 ( 0.218 -0.044 -3.033) 3.041 2.485 ( -1.619 4.678 1.533) 5.182 2.515 ( -2.220 2.165 -0.349) 3.121 2.545 ( -2.058 0.546 0.667) 2.231 2.560 ( -1.168 -1.413 0.275) 1.854 2.650 ( 1.105 -3.044 -0.641) 3.302 2.667 ( 1.196 -1.205 -2.163) 2.750 2.673 ( 0.229 -1.579 1.621) 2.274 2.730 ( 0.697 -1.586 -2.041) 2.677 2.747 ( 1.019 0.007 0.586) 1.175 2.790 ( -1.832 -3.112 -1.851) 4.058 2.884 ( -0.549 0.993 0.552) 1.262 2.896 ( -1.440 2.815 -0.700) 3.238 3.047 ( 0.707 2.136 1.251) 2.574 3.074 ( 1.894 -1.288 -0.925) 2.470 3.145 ( 1.723 -0.539 0.158) 1.813 3.167 ( 1.924 -0.278 -1.383) 2.386 3.198 ( -0.236 0.713 1.929) 2.070 3.228 ( -1.327 0.685 -0.400) 1.546 3.243 ( -0.600 1.061 1.721) 2.109 3.300 ( -1.452 -0.757 -2.758) 3.208 4.575 ( -0.598 -0.569 0.836) 1.175 4.591 ( -0.579 -0.658 -0.732) 1.142 4.638 ( 0.442 -0.571 0.753) 1.043 4.674 ( -0.147 -1.363 -2.538) 2.884 4.872 ( 1.333 0.994 0.090) 1.665 4.876 ( 1.512 0.844 -0.318) 1.760 4.934 ( -0.582 0.479 0.636) 0.987 4.950 ( -0.154 0.650 -0.665) 0.943 4.993 ( -1.860 -1.415 0.167) 2.343 5.005 ( -1.083 -0.639 -0.964) 1.584 5.016 ( -1.308 -0.419 0.977) 1.686 5.046 ( -1.867 -0.528 -1.695) 2.576 5.213 ( 1.100 0.125 0.773) 1.351 5.226 ( 1.362 -0.644 -0.397) 1.558 5.255 ( 2.694 0.360 0.329) 2.738 5.261 ( 2.488 0.357 -0.191) 2.521 5.317 ( -1.072 0.008 0.773) 1.321 5.335 ( -1.038 -0.631 -1.080) 1.625 5.376 ( -0.573 1.203 0.439) 1.403 5.385 ( -0.883 1.594 -0.383) 1.862 12.277 ( 0.229 0.358 -0.306) 0.524 12.287 ( -0.134 0.198 -0.950) 0.979 12.348 ( -0.557 0.361 0.114) 0.674 12.360 ( 0.222 1.007 -0.629) 1.208 12.388 ( -1.284 1.437 0.453) 1.980 12.405 ( -2.791 0.415 -1.324) 3.117 12.589 ( -1.333 -1.335 1.767) 2.585 12.606 ( -2.500 -2.728 0.061) 3.701 12.784 ( 1.399 1.939 1.922) 3.068 12.826 ( 0.349 1.617 -2.081) 2.658 12.928 ( 2.065 -0.678 1.806) 2.825 12.961 ( 1.432 -0.848 -1.451) 2.208 13.085 ( 0.393 -0.002 0.447) 0.595 13.093 ( 0.196 -0.097 -0.228) 0.315 13.117 ( 0.026 0.069 1.207) 1.209 13.141 ( 0.133 -0.554 -0.835) 1.010 ======================= Grid point 57 (24/27) ======================= q-point: ( 0.40 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.456 ( 0.335 10.018 -1.545) 10.142 0.471 ( -1.081 9.979 -3.021) 10.482 0.902 ( 7.333 2.532 7.251) 10.618 0.973 ( 3.910 -5.398 4.783) 8.204 1.017 ( 5.346 -2.241 -0.448) 5.814 1.032 ( 0.842 -3.274 0.344) 3.398 1.110 ( -6.413 3.112 3.618) 7.994 1.188 ( 3.260 -7.127 -3.469) 8.571 1.211 ( -3.455 -4.523 -1.652) 5.926 1.223 ( 3.890 4.594 -5.874) 8.410 1.291 ( -2.527 -2.761 0.763) 3.820 1.342 ( -3.822 -4.508 -1.955) 6.225 1.447 ( -1.748 1.501 1.506) 2.752 1.466 ( -3.116 4.218 -0.086) 5.244 1.514 ( 7.798 4.842 2.727) 9.576 1.545 ( 4.643 2.005 0.394) 5.073 1.621 ( -1.657 0.615 2.437) 3.010 1.644 ( -2.031 2.347 0.376) 3.126 1.708 ( 1.570 -0.003 0.737) 1.734 1.733 ( 0.016 -0.690 -1.227) 1.408 1.797 ( 3.253 -3.213 1.088) 4.700 1.815 ( 3.097 -3.474 -0.944) 4.749 1.846 ( 0.204 1.134 -0.152) 1.162 1.859 ( 0.708 0.584 -2.003) 2.204 1.908 ( 2.178 -1.507 2.827) 3.874 1.948 ( -0.528 -1.261 0.846) 1.607 1.985 ( 1.105 0.640 3.847) 4.053 1.997 ( 2.176 1.241 0.149) 2.509 2.045 ( -1.012 0.323 4.259) 4.389 2.060 ( 2.938 1.205 1.010) 3.332 2.109 ( -3.718 -0.561 1.173) 3.939 2.121 ( 1.999 3.286 0.109) 3.847 2.140 ( -1.837 -1.133 0.329) 2.183 2.182 ( -1.492 -1.057 -2.846) 3.383 2.217 ( -3.489 -1.520 0.479) 3.836 2.228 ( -3.154 -1.781 0.037) 3.622 2.300 ( 1.738 0.253 1.537) 2.334 2.343 ( -1.833 0.616 -1.129) 2.239 2.391 ( 1.568 1.478 -1.048) 2.396 2.407 ( 0.257 2.115 -2.031) 2.943 2.450 ( -1.107 4.403 -0.270) 4.548 2.475 ( -1.427 3.939 -2.192) 4.728 2.490 ( -1.715 0.639 0.509) 1.900 2.527 ( -2.537 -0.143 -2.938) 3.885 2.663 ( 1.046 -4.478 1.350) 4.792 2.683 ( -0.172 -3.115 1.396) 3.418 2.696 ( 1.321 -3.901 -1.477) 4.376 2.725 ( -0.912 -1.637 -1.711) 2.537 2.780 ( 2.643 1.912 0.455) 3.294 2.799 ( 2.351 0.936 -0.932) 2.696 2.849 ( -2.990 2.465 -0.269) 3.884 2.854 ( -2.331 2.361 -0.434) 3.346 3.080 ( 2.406 -0.987 2.576) 3.660 3.125 ( 2.637 -3.203 -1.273) 4.340 3.139 ( -2.705 -2.405 1.852) 4.066 3.169 ( -1.285 -2.974 -0.461) 3.273 3.206 ( 0.993 1.669 0.701) 2.064 3.216 ( 0.149 1.985 0.663) 2.098 3.242 ( 0.441 1.228 -0.651) 1.458 3.265 ( -1.585 0.734 -2.180) 2.794 4.571 ( 0.202 0.230 0.296) 0.426 4.579 ( -0.469 0.293 -0.481) 0.733 4.648 ( 0.616 -1.580 0.020) 1.696 4.664 ( -0.734 -1.686 -1.406) 2.314 4.905 ( 1.571 -0.198 0.207) 1.597 4.916 ( 1.750 -0.418 -0.800) 1.969 4.930 ( 0.162 0.181 0.254) 0.351 4.941 ( -0.573 0.171 -0.720) 0.936 4.969 ( -0.252 0.146 0.359) 0.462 4.982 ( -1.109 -0.204 -0.786) 1.374 4.986 ( -1.147 0.307 0.310) 1.227 4.999 ( -2.163 0.218 -0.904) 2.354 5.240 ( 1.410 0.119 0.627) 1.548 5.253 ( 0.848 -0.398 -0.569) 1.096 5.291 ( -0.854 -0.220 0.700) 1.126 5.300 ( -0.609 -0.524 -0.225) 0.834 5.311 ( 2.377 0.675 0.346) 2.495 5.322 ( 1.482 0.281 -0.647) 1.641 5.354 ( -1.532 0.910 0.195) 1.793 5.359 ( -1.567 1.199 -0.184) 1.982 12.284 ( 0.511 0.307 -0.454) 0.749 12.290 ( 0.310 0.167 -1.154) 1.206 12.326 ( -1.099 -0.440 -0.444) 1.264 12.336 ( -1.944 -0.358 -1.463) 2.460 12.371 ( 0.232 2.084 0.020) 2.097 12.377 ( -0.375 2.523 -0.611) 2.623 12.567 ( -0.581 -3.390 1.210) 3.646 12.570 ( -0.882 -3.961 0.885) 4.154 12.809 ( 0.995 3.507 0.918) 3.759 12.824 ( -0.425 3.439 -0.550) 3.509 12.972 ( 1.607 -1.416 0.785) 2.281 12.984 ( 0.456 -1.343 -0.441) 1.486 13.090 ( 0.097 0.303 0.354) 0.476 13.093 ( -0.175 0.376 0.140) 0.437 13.124 ( 0.583 -0.452 0.975) 1.223 13.137 ( -0.502 -0.701 -0.044) 0.863 ======================= Grid point 60 (25/27) ======================= q-point: ( 0.00 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.529 ( 0.000 5.612 1.720) 5.870 0.552 ( 0.000 3.965 1.993) 4.438 0.702 ( 0.000 3.534 1.562) 3.864 0.807 ( 0.000 -7.417 -2.600) 7.860 0.905 ( 0.000 3.663 -3.312) 4.939 0.906 ( 0.000 1.103 0.054) 1.104 1.080 ( 0.000 -2.030 -0.751) 2.165 1.098 ( 0.000 -2.325 -2.845) 3.675 1.238 ( 0.000 -1.155 2.380) 2.645 1.283 ( 0.000 -5.906 2.037) 6.247 1.349 ( 0.000 2.848 -1.797) 3.367 1.355 ( 0.000 3.925 3.217) 5.075 1.392 ( 0.000 10.197 5.116) 11.408 1.423 ( 0.000 -3.752 -4.764) 6.064 1.432 ( 0.000 -2.598 3.071) 4.022 1.514 ( 0.000 -4.688 0.888) 4.771 1.572 ( 0.000 -0.119 1.767) 1.771 1.645 ( 0.000 -3.662 1.649) 4.016 1.658 ( 0.000 1.873 -4.198) 4.597 1.709 ( 0.000 -1.217 -1.407) 1.861 1.744 ( 0.000 1.504 -0.151) 1.512 1.749 ( 0.000 0.817 -0.160) 0.832 1.869 ( 0.000 4.690 2.581) 5.353 1.927 ( 0.000 3.404 0.362) 3.423 1.956 ( 0.000 2.270 -2.742) 3.559 1.979 ( 0.000 1.403 -1.916) 2.374 1.995 ( 0.000 0.783 2.353) 2.480 1.999 ( 0.000 2.427 5.102) 5.650 2.033 ( 0.000 -0.635 2.742) 2.814 2.043 ( 0.000 0.242 -0.047) 0.247 2.118 ( 0.000 -0.640 1.956) 2.058 2.128 ( 0.000 -4.026 -0.304) 4.037 2.155 ( 0.000 2.916 -1.401) 3.235 2.158 ( 0.000 0.533 -1.341) 1.443 2.231 ( 0.000 0.362 2.702) 2.726 2.249 ( 0.000 0.841 1.738) 1.931 2.312 ( 0.000 -6.394 1.609) 6.593 2.331 ( 0.000 -5.166 -0.025) 5.166 2.378 ( 0.000 -1.064 -4.381) 4.509 2.380 ( 0.000 -0.516 -4.653) 4.681 2.533 ( 0.000 0.171 0.965) 0.980 2.549 ( 0.000 -2.201 -0.388) 2.235 2.578 ( 0.000 1.200 0.311) 1.239 2.581 ( 0.000 1.026 0.049) 1.027 2.606 ( 0.000 2.506 3.546) 4.343 2.642 ( 0.000 -1.462 -0.368) 1.508 2.667 ( 0.000 -1.307 0.312) 1.343 2.697 ( 0.000 -3.217 -1.584) 3.585 2.731 ( 0.000 1.646 -0.564) 1.740 2.746 ( 0.000 -0.676 -1.452) 1.602 2.875 ( 0.000 0.328 1.418) 1.455 2.899 ( 0.000 -1.726 -0.515) 1.802 3.075 ( 0.000 1.562 0.645) 1.690 3.100 ( 0.000 -0.886 -1.224) 1.511 3.144 ( 0.000 3.769 -0.220) 3.776 3.169 ( 0.000 1.560 -2.155) 2.660 3.219 ( 0.000 0.978 1.865) 2.106 3.247 ( 0.000 -0.912 -0.542) 1.060 3.253 ( 0.000 0.217 0.776) 0.806 3.282 ( 0.000 -2.213 -1.287) 2.560 4.567 ( 0.000 -0.316 0.197) 0.372 4.574 ( 0.000 -0.972 -0.449) 1.071 4.643 ( 0.000 0.717 -0.460) 0.852 4.657 ( 0.000 -0.836 -1.781) 1.967 4.879 ( 0.000 0.713 -0.332) 0.786 4.879 ( 0.000 0.616 -0.392) 0.730 4.956 ( 0.000 0.641 0.739) 0.979 4.967 ( 0.000 0.949 -0.083) 0.953 4.984 ( 0.000 -1.191 0.985) 1.545 5.002 ( 0.000 -1.460 0.463) 1.532 5.024 ( 0.000 0.626 -1.014) 1.191 5.046 ( 0.000 -1.442 -1.997) 2.463 5.200 ( 0.000 0.158 0.253) 0.298 5.202 ( 0.000 -0.108 0.096) 0.144 5.231 ( 0.000 0.673 0.749) 1.007 5.238 ( 0.000 -0.135 -0.018) 0.136 5.329 ( 0.000 0.139 -0.302) 0.333 5.335 ( 0.000 -0.537 -0.911) 1.058 5.406 ( 0.000 1.100 0.803) 1.362 5.414 ( 0.000 0.320 0.042) 0.323 12.289 ( 0.000 0.863 0.350) 0.931 12.297 ( 0.000 0.134 -0.045) 0.141 12.364 ( 0.000 0.352 -0.891) 0.958 12.369 ( 0.000 0.117 -0.809) 0.818 12.419 ( 0.000 0.858 0.514) 1.000 12.430 ( 0.000 -0.604 -0.796) 0.999 12.611 ( 0.000 0.239 1.237) 1.260 12.622 ( 0.000 -1.068 0.163) 1.080 12.777 ( 0.000 1.223 1.238) 1.740 12.802 ( 0.000 -1.332 -0.832) 1.571 12.916 ( 0.000 0.874 0.034) 0.875 12.931 ( 0.000 -0.713 -1.255) 1.443 13.080 ( 0.000 0.111 0.221) 0.247 13.084 ( 0.000 -0.329 -0.138) 0.357 13.124 ( 0.000 0.364 0.583) 0.687 13.131 ( 0.000 -0.377 -0.025) 0.378 ======================= Grid point 61 (26/27) ======================= q-point: ( 0.20 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.579 ( 2.803 5.430 1.100) 6.209 0.593 ( 5.020 4.693 0.580) 6.897 0.736 ( 3.222 1.375 2.401) 4.247 0.848 ( 2.984 -8.088 -5.858) 10.423 0.915 ( 2.737 5.702 3.096) 7.042 0.974 ( 3.460 0.622 -2.795) 4.491 1.082 ( 0.375 -0.745 2.239) 2.389 1.150 ( 2.612 -4.754 -3.429) 6.417 1.187 ( -3.088 -0.238 2.554) 4.015 1.236 ( -2.734 -2.955 -1.703) 4.371 1.340 ( -0.651 1.486 2.209) 2.741 1.352 ( -1.942 1.225 0.630) 2.381 1.431 ( 3.529 3.113 1.383) 4.905 1.461 ( 4.273 -1.592 -0.892) 4.646 1.477 ( 2.317 0.683 1.740) 2.977 1.541 ( 1.372 -4.309 0.531) 4.554 1.621 ( 3.306 0.625 0.750) 3.447 1.637 ( -0.557 1.991 -2.874) 3.540 1.684 ( 0.977 0.062 0.831) 1.284 1.700 ( 3.716 -1.418 1.195) 4.153 1.764 ( 0.376 2.636 0.940) 2.824 1.772 ( 0.521 1.750 0.066) 1.827 1.846 ( -1.963 3.506 2.196) 4.580 1.883 ( -1.298 2.812 -1.453) 3.421 1.901 ( -4.452 0.211 0.774) 4.523 1.955 ( -1.335 -0.769 -2.664) 3.077 1.995 ( -0.273 -1.992 1.527) 2.525 2.006 ( -1.220 -0.333 1.525) 1.982 2.016 ( 0.686 0.740 2.930) 3.099 2.052 ( 0.219 -1.999 0.044) 2.012 2.129 ( 0.566 0.236 2.500) 2.574 2.135 ( 0.317 0.944 1.761) 2.023 2.165 ( 0.863 -0.669 -0.382) 1.157 2.171 ( 0.521 2.095 -0.318) 2.182 2.201 ( -1.341 -1.372 3.646) 4.120 2.254 ( -2.565 -4.143 -0.030) 4.873 2.295 ( 2.627 2.230 0.389) 3.468 2.358 ( 1.149 -3.405 -1.349) 3.839 2.379 ( 0.545 1.049 -4.484) 4.637 2.401 ( 1.674 -0.837 -4.092) 4.500 2.514 ( -2.567 1.317 2.822) 4.036 2.541 ( -2.583 -0.685 1.300) 2.972 2.550 ( -0.323 1.276 1.529) 2.018 2.579 ( 0.882 -1.225 -0.502) 1.591 2.621 ( -1.491 0.559 -0.737) 1.754 2.626 ( 0.533 1.742 0.053) 1.823 2.655 ( -1.324 -2.008 -1.283) 2.726 2.687 ( -0.140 -3.167 -2.057) 3.779 2.763 ( 1.674 0.543 -0.334) 1.791 2.766 ( 2.046 0.231 -0.317) 2.084 2.887 ( 0.772 0.540 1.064) 1.421 2.909 ( 0.263 -1.185 -0.999) 1.572 3.072 ( -0.222 1.510 1.157) 1.915 3.100 ( -0.668 1.562 -1.154) 2.054 3.119 ( -1.469 -0.776 0.833) 1.858 3.151 ( -1.547 -1.550 -1.493) 2.650 3.222 ( 0.394 1.623 1.096) 1.998 3.240 ( -0.249 0.055 -0.277) 0.377 3.260 ( 0.211 0.751 0.415) 0.884 3.278 ( -0.334 -1.374 -1.125) 1.807 4.568 ( 0.270 0.008 0.160) 0.314 4.576 ( 0.332 -0.768 -0.570) 1.012 4.636 ( -0.650 0.415 -0.326) 0.837 4.650 ( -0.671 -1.086 -1.646) 2.083 4.887 ( 0.734 0.511 -0.266) 0.933 4.888 ( 0.823 0.361 -0.395) 0.982 4.944 ( -0.776 0.560 0.747) 1.214 4.958 ( -1.056 -0.699 -0.419) 1.334 4.976 ( -0.204 0.661 0.906) 1.140 4.996 ( -0.563 -0.910 -0.051) 1.071 5.011 ( -1.066 0.506 -0.695) 1.370 5.030 ( -1.383 -1.172 -1.643) 2.446 5.216 ( 1.176 0.206 0.129) 1.201 5.219 ( 1.267 -0.193 -0.146) 1.290 5.262 ( 2.643 0.354 0.745) 2.769 5.265 ( 2.386 0.024 0.388) 2.417 5.317 ( -1.128 0.117 -0.310) 1.176 5.323 ( -1.074 -0.588 -0.936) 1.541 5.398 ( -0.812 0.975 0.700) 1.449 5.404 ( -0.938 0.362 0.103) 1.010 12.287 ( -0.094 0.594 -0.036) 0.602 12.292 ( -0.317 0.114 -0.258) 0.424 12.352 ( -1.089 0.370 -0.903) 1.463 12.363 ( -0.960 -0.595 -1.590) 1.950 12.416 ( -0.457 1.338 0.511) 1.504 12.423 ( 0.096 0.846 -0.085) 0.855 12.563 ( -3.598 -1.244 0.486) 3.838 12.564 ( -3.797 -1.345 0.270) 4.037 12.820 ( 2.927 1.852 1.374) 3.727 12.842 ( 2.812 -0.256 -0.630) 2.893 12.924 ( 0.602 0.466 0.592) 0.965 12.942 ( 0.731 -1.216 -1.052) 1.766 13.087 ( 0.552 0.146 0.281) 0.637 13.090 ( 0.524 -0.211 -0.024) 0.566 13.121 ( -0.254 0.347 0.772) 0.884 13.130 ( -0.180 -0.597 0.035) 0.624 ======================= Grid point 62 (27/27) ======================= q-point: ( 0.40 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.651 ( 3.458 10.330 0.141) 10.894 0.681 ( 1.628 11.823 -2.528) 12.200 0.834 ( 5.882 -7.613 3.746) 10.324 0.912 ( 0.287 -9.682 -2.282) 9.952 0.962 ( 3.548 3.011 1.470) 4.880 1.010 ( 0.214 1.237 -2.813) 3.081 1.065 ( -4.873 -6.060 0.509) 7.793 1.090 ( -3.577 -6.156 -1.261) 7.231 1.188 ( 3.288 5.031 4.239) 7.355 1.263 ( 2.723 -0.694 0.898) 2.951 1.291 ( -3.100 1.785 1.822) 4.014 1.322 ( -1.188 0.108 -2.029) 2.353 1.497 ( 1.629 3.454 2.835) 4.757 1.532 ( 4.494 0.540 -0.639) 4.571 1.563 ( -1.245 2.580 -1.892) 3.433 1.583 ( 1.399 2.087 -2.265) 3.383 1.603 ( 4.156 -1.435 0.267) 4.404 1.636 ( 0.081 -3.268 -2.365) 4.035 1.719 ( -2.377 1.955 0.942) 3.218 1.741 ( -2.652 1.674 -1.243) 3.373 1.766 ( 1.322 0.815 0.556) 1.650 1.777 ( 1.401 -1.027 -0.309) 1.765 1.804 ( -2.152 -5.079 1.237) 5.653 1.834 ( -3.160 -5.310 -1.325) 6.320 1.901 ( 4.157 2.802 3.295) 5.999 1.939 ( 1.277 -0.408 1.317) 1.879 1.985 ( -0.952 -0.618 1.724) 2.064 1.990 ( -0.827 -0.605 2.337) 2.552 2.064 ( 2.894 1.315 2.387) 3.975 2.074 ( 2.495 0.432 2.150) 3.321 2.114 ( -1.735 1.191 3.302) 3.916 2.126 ( -1.754 -0.184 3.413) 3.841 2.175 ( 0.858 1.051 -0.619) 1.491 2.184 ( 0.932 0.936 -0.248) 1.344 2.198 ( 0.037 -0.607 0.749) 0.965 2.218 ( -1.229 -0.769 0.095) 1.453 2.335 ( 1.171 3.638 -0.139) 3.824 2.368 ( -1.805 3.014 -2.374) 4.240 2.394 ( 2.207 -1.818 -0.299) 2.875 2.424 ( -0.082 -1.427 -2.506) 2.885 2.490 ( 1.366 0.866 0.360) 1.657 2.504 ( -0.815 0.221 -0.020) 0.844 2.526 ( -2.085 2.153 -0.230) 3.006 2.552 ( -2.944 0.618 -1.724) 3.467 2.612 ( 0.433 -0.049 -0.758) 0.874 2.628 ( 1.773 -2.218 -2.178) 3.579 2.635 ( -1.006 -1.184 0.582) 1.659 2.681 ( -1.670 -3.343 -3.058) 4.829 2.809 ( 2.869 1.031 0.172) 3.054 2.815 ( 3.266 0.443 -0.251) 3.306 2.876 ( -2.477 1.024 0.326) 2.700 2.884 ( -2.591 0.487 -0.516) 2.687 3.078 ( -0.198 0.843 0.871) 1.228 3.080 ( 0.994 -1.016 0.582) 1.536 3.096 ( -0.955 -1.860 1.024) 2.328 3.117 ( -1.690 -2.624 -0.421) 3.150 3.236 ( 0.900 1.401 0.475) 1.732 3.246 ( 0.455 0.816 -0.002) 0.934 3.257 ( -0.228 0.507 -0.068) 0.560 3.267 ( -0.705 -0.392 -0.801) 1.137 4.581 ( 0.854 0.817 -0.023) 1.182 4.588 ( 0.555 0.482 -0.774) 1.067 4.619 ( -0.601 -1.080 -0.141) 1.244 4.630 ( -1.150 -1.718 -1.152) 2.367 4.906 ( 1.005 0.216 -0.118) 1.034 4.910 ( 1.164 -0.239 -0.547) 1.308 4.929 ( -0.856 -0.058 0.168) 0.874 4.934 ( -0.974 -0.606 -0.391) 1.212 4.978 ( 0.420 0.638 0.070) 0.767 4.985 ( -0.297 0.117 -0.317) 0.450 4.989 ( -0.752 0.357 -0.178) 0.851 4.998 ( -1.361 -0.336 -0.784) 1.606 5.245 ( 1.548 0.375 0.005) 1.592 5.249 ( 1.511 -0.062 -0.408) 1.567 5.285 ( -1.495 -0.264 0.053) 1.519 5.288 ( -1.414 -0.630 -0.295) 1.576 5.323 ( 2.642 0.541 0.452) 2.734 5.327 ( 2.452 0.123 0.038) 2.455 5.371 ( -1.792 0.711 0.560) 2.007 5.375 ( -1.878 0.357 0.207) 1.923 12.291 ( 0.670 0.430 -0.664) 1.037 12.295 ( 0.693 0.129 -0.962) 1.193 12.322 ( -1.585 0.007 -0.946) 1.846 12.328 ( -1.906 -0.527 -1.477) 2.468 12.419 ( 0.640 2.888 0.485) 2.998 12.428 ( 0.079 2.672 -0.386) 2.701 12.498 ( -1.631 -3.351 0.680) 3.789 12.504 ( -1.905 -3.259 0.145) 3.778 12.873 ( 1.850 3.194 1.017) 3.829 12.886 ( 0.850 2.834 -0.304) 2.975 12.937 ( 0.736 -2.078 0.954) 2.402 12.949 ( -0.160 -2.335 -0.288) 2.358 13.098 ( 0.485 0.507 0.435) 0.825 13.102 ( 0.368 0.386 0.148) 0.553 13.115 ( -0.124 -0.320 0.805) 0.876 13.122 ( -0.514 -0.803 0.263) 0.989 =================== 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 3/12000 10.0 9.414 9.972 5.323 0.000 0.000 0.000 3/12000 20.0 3.211 2.942 1.707 0.000 0.000 0.000 3/12000 30.0 1.798 1.662 0.970 0.000 0.000 0.000 3/12000 40.0 1.243 1.164 0.678 0.000 0.000 0.000 3/12000 50.0 0.952 0.900 0.523 0.000 0.000 0.000 3/12000 60.0 0.773 0.735 0.427 0.000 0.000 0.000 3/12000 70.0 0.652 0.622 0.361 0.000 0.000 0.000 3/12000 80.0 0.565 0.540 0.313 0.000 0.000 0.000 3/12000 90.0 0.499 0.478 0.277 0.000 0.000 0.000 3/12000 100.0 0.447 0.429 0.248 0.000 0.000 0.000 3/12000 110.0 0.406 0.389 0.225 0.000 0.000 0.000 3/12000 120.0 0.372 0.357 0.206 0.000 0.000 0.000 3/12000 130.0 0.343 0.330 0.191 0.000 0.000 0.000 3/12000 140.0 0.319 0.307 0.177 0.000 0.000 0.000 3/12000 150.0 0.298 0.287 0.166 0.000 0.000 0.000 3/12000 160.0 0.280 0.270 0.156 0.000 0.000 0.000 3/12000 170.0 0.264 0.254 0.147 0.000 0.000 0.000 3/12000 180.0 0.250 0.241 0.139 0.000 0.000 0.000 3/12000 190.0 0.237 0.229 0.132 0.000 0.000 0.000 3/12000 200.0 0.226 0.218 0.126 0.000 0.000 0.000 3/12000 210.0 0.216 0.208 0.120 0.000 0.000 0.000 3/12000 220.0 0.206 0.199 0.115 0.000 0.000 0.000 3/12000 230.0 0.198 0.191 0.110 0.000 0.000 0.000 3/12000 240.0 0.190 0.184 0.106 0.000 0.000 0.000 3/12000 250.0 0.183 0.177 0.102 0.000 0.000 0.000 3/12000 260.0 0.176 0.171 0.098 0.000 0.000 0.000 3/12000 270.0 0.170 0.165 0.095 0.000 0.000 0.000 3/12000 280.0 0.164 0.159 0.092 0.000 0.000 0.000 3/12000 290.0 0.159 0.154 0.089 0.000 0.000 0.000 3/12000 300.0 0.154 0.149 0.086 0.000 0.000 0.000 3/12000 310.0 0.149 0.145 0.083 0.000 0.000 0.000 3/12000 320.0 0.145 0.140 0.081 0.000 0.000 0.000 3/12000 330.0 0.141 0.136 0.079 0.000 0.000 0.000 3/12000 340.0 0.137 0.133 0.076 0.000 0.000 0.000 3/12000 350.0 0.133 0.129 0.074 0.000 0.000 0.000 3/12000 360.0 0.129 0.126 0.072 0.000 0.000 0.000 3/12000 370.0 0.126 0.123 0.071 0.000 0.000 0.000 3/12000 380.0 0.123 0.119 0.069 0.000 0.000 0.000 3/12000 390.0 0.120 0.117 0.067 0.000 0.000 0.000 3/12000 400.0 0.117 0.114 0.066 0.000 0.000 0.000 3/12000 410.0 0.114 0.111 0.064 0.000 0.000 0.000 3/12000 420.0 0.112 0.109 0.063 0.000 0.000 0.000 3/12000 430.0 0.109 0.106 0.061 0.000 0.000 0.000 3/12000 440.0 0.107 0.104 0.060 0.000 0.000 0.000 3/12000 450.0 0.105 0.102 0.059 0.000 0.000 0.000 3/12000 460.0 0.103 0.100 0.058 0.000 0.000 0.000 3/12000 470.0 0.101 0.098 0.056 0.000 0.000 0.000 3/12000 480.0 0.099 0.096 0.055 0.000 0.000 0.000 3/12000 490.0 0.097 0.094 0.054 0.000 0.000 0.000 3/12000 500.0 0.095 0.092 0.053 0.000 0.000 0.000 3/12000 510.0 0.093 0.091 0.052 0.000 0.000 0.000 3/12000 520.0 0.091 0.089 0.051 0.000 0.000 0.000 3/12000 530.0 0.090 0.087 0.050 0.000 0.000 0.000 3/12000 540.0 0.088 0.086 0.050 0.000 0.000 0.000 3/12000 550.0 0.087 0.084 0.049 0.000 0.000 0.000 3/12000 560.0 0.085 0.083 0.048 0.000 0.000 0.000 3/12000 570.0 0.084 0.081 0.047 0.000 0.000 0.000 3/12000 580.0 0.082 0.080 0.046 0.000 0.000 0.000 3/12000 590.0 0.081 0.079 0.046 0.000 0.000 0.000 3/12000 600.0 0.080 0.078 0.045 0.000 0.000 0.000 3/12000 610.0 0.078 0.076 0.044 0.000 0.000 0.000 3/12000 620.0 0.077 0.075 0.044 0.000 0.000 0.000 3/12000 630.0 0.076 0.074 0.043 0.000 0.000 0.000 3/12000 640.0 0.075 0.073 0.042 0.000 0.000 0.000 3/12000 650.0 0.074 0.072 0.042 0.000 0.000 0.000 3/12000 660.0 0.073 0.071 0.041 0.000 0.000 0.000 3/12000 670.0 0.072 0.070 0.040 0.000 0.000 0.000 3/12000 680.0 0.071 0.069 0.040 0.000 0.000 0.000 3/12000 690.0 0.070 0.068 0.039 0.000 0.000 0.000 3/12000 700.0 0.069 0.067 0.039 0.000 0.000 0.000 3/12000 710.0 0.068 0.066 0.038 0.000 0.000 0.000 3/12000 720.0 0.067 0.065 0.038 0.000 0.000 0.000 3/12000 730.0 0.066 0.064 0.037 0.000 0.000 0.000 3/12000 740.0 0.065 0.064 0.037 0.000 0.000 0.000 3/12000 750.0 0.064 0.063 0.036 0.000 0.000 0.000 3/12000 760.0 0.064 0.062 0.036 0.000 0.000 0.000 3/12000 770.0 0.063 0.061 0.035 0.000 0.000 0.000 3/12000 780.0 0.062 0.060 0.035 0.000 0.000 0.000 3/12000 790.0 0.061 0.060 0.035 0.000 0.000 0.000 3/12000 800.0 0.061 0.059 0.034 0.000 0.000 0.000 3/12000 810.0 0.060 0.058 0.034 0.000 0.000 0.000 3/12000 820.0 0.059 0.058 0.033 0.000 0.000 0.000 3/12000 830.0 0.058 0.057 0.033 0.000 0.000 0.000 3/12000 840.0 0.058 0.056 0.033 0.000 0.000 0.000 3/12000 850.0 0.057 0.056 0.032 0.000 0.000 0.000 3/12000 860.0 0.057 0.055 0.032 0.000 0.000 0.000 3/12000 870.0 0.056 0.054 0.032 0.000 0.000 0.000 3/12000 880.0 0.055 0.054 0.031 0.000 0.000 0.000 3/12000 890.0 0.055 0.053 0.031 0.000 0.000 0.000 3/12000 900.0 0.054 0.053 0.031 0.000 0.000 0.000 3/12000 910.0 0.054 0.052 0.030 0.000 0.000 0.000 3/12000 920.0 0.053 0.052 0.030 0.000 0.000 0.000 3/12000 930.0 0.052 0.051 0.030 0.000 0.000 0.000 3/12000 940.0 0.052 0.050 0.029 0.000 0.000 0.000 3/12000 950.0 0.051 0.050 0.029 0.000 0.000 0.000 3/12000 960.0 0.051 0.049 0.029 0.000 0.000 0.000 3/12000 970.0 0.050 0.049 0.029 0.000 0.000 0.000 3/12000 980.0 0.050 0.049 0.028 0.000 0.000 0.000 3/12000 990.0 0.049 0.048 0.028 0.000 0.000 0.000 3/12000 1000.0 0.049 0.048 0.028 0.000 0.000 0.000 3/12000 Thermal conductivity related properties were written into "kappa-m555.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 03:08:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|