----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 08:08:18]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 2 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.464897900000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.701190690000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.349119889999999 Atomic positions (fractional): *1 O 0.75685484132173 0.75000000000000 0.49236614458127 15.999 2 O 0.74314515867827 0.25000000000000 0.99236614458127 15.999 3 O 0.24314515867827 0.25000000000000 0.50763385541873 15.999 4 O 0.25685484132173 0.75000000000000 0.00763385541873 15.999 *5 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 6 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 7 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 8 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 *9 Na 0.33387686659529 0.00166820877560 0.74829157090249 22.990 10 Na 0.16612313340471 0.50166820877560 0.24829157090249 22.990 11 Na 0.83387686659529 0.00166820877560 0.75170842909751 22.990 12 Na 0.66612313340471 0.99833179122440 0.25170842909751 22.990 *13 Na 0.07717219099252 0.25000000000000 0.74640076947699 22.990 14 Na 0.42282780900748 0.75000000000000 0.24640076947699 22.990 15 Na 0.92282780900748 0.75000000000000 0.25359923052301 22.990 16 Na 0.57717219099252 0.25000000000000 0.75359923052301 22.990 17 Na 0.66612313340471 0.50166820877560 0.25170842909751 22.990 18 Na 0.83387686659529 0.49833179122440 0.75170842909751 22.990 19 Na 0.33387686659529 0.49833179122440 0.74829157090249 22.990 20 Na 0.16612313340471 0.99833179122440 0.24829157090249 22.990 *21 Tl 0.59030239336018 0.75000000000000 0.73756719898704 204.383 22 Tl 0.90969760663982 0.25000000000000 0.23756719898704 204.383 23 Tl 0.40969760663982 0.25000000000000 0.26243280101296 204.383 24 Tl 0.09030239336018 0.75000000000000 0.76243280101296 204.383 -------------------------------- unit cell --------------------------------- Lattice vectors: a 11.464897900000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.701190690000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.349119889999999 Atomic positions (fractional): *1 O 0.75685484132173 0.75000000000000 0.49236614458127 15.999 > 1 2 O 0.74314515867827 0.25000000000000 0.99236614458127 15.999 > 2 3 O 0.24314515867827 0.25000000000000 0.50763385541873 15.999 > 3 4 O 0.25685484132173 0.75000000000000 0.00763385541873 15.999 > 4 *5 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 5 6 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 6 7 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 > 7 8 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 8 *9 Na 0.33387686659529 0.00166820877560 0.74829157090249 22.990 > 9 10 Na 0.16612313340471 0.50166820877560 0.24829157090249 22.990 > 10 11 Na 0.83387686659529 0.00166820877560 0.75170842909751 22.990 > 11 12 Na 0.66612313340471 0.99833179122440 0.25170842909751 22.990 > 12 *13 Na 0.07717219099252 0.25000000000000 0.74640076947699 22.990 > 13 14 Na 0.42282780900748 0.75000000000000 0.24640076947699 22.990 > 14 15 Na 0.92282780900748 0.75000000000000 0.25359923052301 22.990 > 15 16 Na 0.57717219099252 0.25000000000000 0.75359923052301 22.990 > 16 17 Na 0.66612313340471 0.50166820877560 0.25170842909751 22.990 > 17 18 Na 0.83387686659529 0.49833179122440 0.75170842909751 22.990 > 18 19 Na 0.33387686659529 0.49833179122440 0.74829157090249 22.990 > 19 20 Na 0.16612313340471 0.99833179122440 0.24829157090249 22.990 > 20 *21 Tl 0.59030239336018 0.75000000000000 0.73756719898704 204.383 > 21 22 Tl 0.90969760663982 0.25000000000000 0.23756719898704 204.383 > 22 23 Tl 0.40969760663982 0.25000000000000 0.26243280101296 204.383 > 23 24 Tl 0.09030239336018 0.75000000000000 0.76243280101296 204.383 > 24 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.464897900000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.402381380000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.047359669999999 Atomic positions (fractional): *1 O 0.75685484132173 0.37500000000000 0.16412204819376 15.999 > 1 2 O 0.75685484132173 0.87500000000000 0.16412204819376 15.999 > 1 3 O 0.75685484132173 0.37500000000000 0.49745538152709 15.999 > 1 4 O 0.75685484132173 0.87500000000000 0.49745538152709 15.999 > 1 5 O 0.75685484132173 0.37500000000000 0.83078871486042 15.999 > 1 6 O 0.75685484132173 0.87500000000000 0.83078871486042 15.999 > 1 7 O 0.74314515867827 0.12500000000000 0.33078871486042 15.999 > 2 8 O 0.74314515867827 0.62500000000000 0.33078871486042 15.999 > 2 9 O 0.74314515867827 0.12500000000000 0.66412204819376 15.999 > 2 10 O 0.74314515867827 0.62500000000000 0.66412204819376 15.999 > 2 11 O 0.74314515867827 0.12500000000000 0.99745538152709 15.999 > 2 12 O 0.74314515867827 0.62500000000000 0.99745538152709 15.999 > 2 13 O 0.24314515867827 0.12500000000000 0.16921128513958 15.999 > 3 14 O 0.24314515867827 0.62500000000000 0.16921128513958 15.999 > 3 15 O 0.24314515867827 0.12500000000000 0.50254461847291 15.999 > 3 16 O 0.24314515867827 0.62500000000000 0.50254461847291 15.999 > 3 17 O 0.24314515867827 0.12500000000000 0.83587795180624 15.999 > 3 18 O 0.24314515867827 0.62500000000000 0.83587795180624 15.999 > 3 19 O 0.25685484132173 0.37500000000000 0.00254461847291 15.999 > 4 20 O 0.25685484132173 0.87500000000000 0.00254461847291 15.999 > 4 21 O 0.25685484132173 0.37500000000000 0.33587795180624 15.999 > 4 22 O 0.25685484132173 0.87500000000000 0.33587795180624 15.999 > 4 23 O 0.25685484132173 0.37500000000000 0.66921128513958 15.999 > 4 24 O 0.25685484132173 0.87500000000000 0.66921128513958 15.999 > 4 *25 O 0.50000000000000 0.25000000000000 0.16666666666667 15.999 > 5 26 O 0.50000000000000 0.75000000000000 0.16666666666667 15.999 > 5 27 O 0.50000000000000 0.25000000000000 0.50000000000000 15.999 > 5 28 O 0.50000000000000 0.75000000000000 0.50000000000000 15.999 > 5 29 O 0.50000000000000 0.25000000000000 0.83333333333333 15.999 > 5 30 O 0.50000000000000 0.75000000000000 0.83333333333333 15.999 > 5 31 O 0.00000000000000 0.25000000000000 0.00000000000000 15.999 > 6 32 O 0.00000000000000 0.75000000000000 0.00000000000000 15.999 > 6 33 O 0.00000000000000 0.25000000000000 0.33333333333333 15.999 > 6 34 O 0.00000000000000 0.75000000000000 0.33333333333333 15.999 > 6 35 O 0.00000000000000 0.25000000000000 0.66666666666667 15.999 > 6 36 O 0.00000000000000 0.75000000000000 0.66666666666667 15.999 > 6 37 O 0.50000000000000 0.00000000000000 0.16666666666667 15.999 > 7 38 O 0.50000000000000 0.50000000000000 0.16666666666667 15.999 > 7 39 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 > 7 40 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 7 41 O 0.50000000000000 0.00000000000000 0.83333333333333 15.999 > 7 42 O 0.50000000000000 0.50000000000000 0.83333333333333 15.999 > 7 43 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 8 44 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 8 45 O 0.00000000000000 0.00000000000000 0.33333333333333 15.999 > 8 46 O 0.00000000000000 0.50000000000000 0.33333333333333 15.999 > 8 47 O 0.00000000000000 0.00000000000000 0.66666666666667 15.999 > 8 48 O 0.00000000000000 0.50000000000000 0.66666666666667 15.999 > 8 *49 Na 0.33387686659529 0.00083410438780 0.24943052363416 22.990 > 9 50 Na 0.33387686659529 0.50083410438780 0.24943052363416 22.990 > 9 51 Na 0.33387686659529 0.00083410438780 0.58276385696750 22.990 > 9 52 Na 0.33387686659529 0.50083410438780 0.58276385696750 22.990 > 9 53 Na 0.33387686659529 0.00083410438780 0.91609719030083 22.990 > 9 54 Na 0.33387686659529 0.50083410438780 0.91609719030083 22.990 > 9 55 Na 0.16612313340471 0.25083410438780 0.08276385696750 22.990 > 10 56 Na 0.16612313340471 0.75083410438780 0.08276385696750 22.990 > 10 57 Na 0.16612313340471 0.25083410438780 0.41609719030083 22.990 > 10 58 Na 0.16612313340471 0.75083410438780 0.41609719030083 22.990 > 10 59 Na 0.16612313340471 0.25083410438780 0.74943052363416 22.990 > 10 60 Na 0.16612313340471 0.75083410438780 0.74943052363416 22.990 > 10 61 Na 0.83387686659529 0.00083410438780 0.25056947636584 22.990 > 11 62 Na 0.83387686659529 0.50083410438780 0.25056947636584 22.990 > 11 63 Na 0.83387686659529 0.00083410438780 0.58390280969917 22.990 > 11 64 Na 0.83387686659529 0.50083410438780 0.58390280969917 22.990 > 11 65 Na 0.83387686659529 0.00083410438780 0.91723614303250 22.990 > 11 66 Na 0.83387686659529 0.50083410438780 0.91723614303250 22.990 > 11 67 Na 0.66612313340471 0.49916589561220 0.08390280969917 22.990 > 12 68 Na 0.66612313340471 0.99916589561220 0.08390280969917 22.990 > 12 69 Na 0.66612313340471 0.49916589561220 0.41723614303250 22.990 > 12 70 Na 0.66612313340471 0.99916589561220 0.41723614303250 22.990 > 12 71 Na 0.66612313340471 0.49916589561220 0.75056947636584 22.990 > 12 72 Na 0.66612313340471 0.99916589561220 0.75056947636584 22.990 > 12 *73 Na 0.07717219099252 0.12500000000000 0.24880025649233 22.990 > 13 74 Na 0.07717219099252 0.62500000000000 0.24880025649233 22.990 > 13 75 Na 0.07717219099252 0.12500000000000 0.58213358982566 22.990 > 13 76 Na 0.07717219099252 0.62500000000000 0.58213358982566 22.990 > 13 77 Na 0.07717219099252 0.12500000000000 0.91546692315900 22.990 > 13 78 Na 0.07717219099252 0.62500000000000 0.91546692315900 22.990 > 13 79 Na 0.42282780900748 0.37500000000000 0.08213358982566 22.990 > 14 80 Na 0.42282780900748 0.87500000000000 0.08213358982566 22.990 > 14 81 Na 0.42282780900748 0.37500000000000 0.41546692315900 22.990 > 14 82 Na 0.42282780900748 0.87500000000000 0.41546692315900 22.990 > 14 83 Na 0.42282780900748 0.37500000000000 0.74880025649233 22.990 > 14 84 Na 0.42282780900748 0.87500000000000 0.74880025649233 22.990 > 14 85 Na 0.92282780900748 0.37500000000000 0.08453307684100 22.990 > 15 86 Na 0.92282780900748 0.87500000000000 0.08453307684100 22.990 > 15 87 Na 0.92282780900748 0.37500000000000 0.41786641017434 22.990 > 15 88 Na 0.92282780900748 0.87500000000000 0.41786641017434 22.990 > 15 89 Na 0.92282780900748 0.37500000000000 0.75119974350767 22.990 > 15 90 Na 0.92282780900748 0.87500000000000 0.75119974350767 22.990 > 15 91 Na 0.57717219099252 0.12500000000000 0.25119974350767 22.990 > 16 92 Na 0.57717219099252 0.62500000000000 0.25119974350767 22.990 > 16 93 Na 0.57717219099252 0.12500000000000 0.58453307684100 22.990 > 16 94 Na 0.57717219099252 0.62500000000000 0.58453307684100 22.990 > 16 95 Na 0.57717219099252 0.12500000000000 0.91786641017434 22.990 > 16 96 Na 0.57717219099252 0.62500000000000 0.91786641017434 22.990 > 16 97 Na 0.66612313340471 0.25083410438780 0.08390280969917 22.990 > 17 98 Na 0.66612313340471 0.75083410438780 0.08390280969917 22.990 > 17 99 Na 0.66612313340471 0.25083410438780 0.41723614303250 22.990 > 17 100 Na 0.66612313340471 0.75083410438780 0.41723614303250 22.990 > 17 101 Na 0.66612313340471 0.25083410438780 0.75056947636584 22.990 > 17 102 Na 0.66612313340471 0.75083410438780 0.75056947636584 22.990 > 17 103 Na 0.83387686659529 0.24916589561220 0.25056947636584 22.990 > 18 104 Na 0.83387686659529 0.74916589561220 0.25056947636584 22.990 > 18 105 Na 0.83387686659529 0.24916589561220 0.58390280969917 22.990 > 18 106 Na 0.83387686659529 0.74916589561220 0.58390280969917 22.990 > 18 107 Na 0.83387686659529 0.24916589561220 0.91723614303250 22.990 > 18 108 Na 0.83387686659529 0.74916589561220 0.91723614303250 22.990 > 18 109 Na 0.33387686659529 0.24916589561220 0.24943052363416 22.990 > 19 110 Na 0.33387686659529 0.74916589561220 0.24943052363416 22.990 > 19 111 Na 0.33387686659529 0.24916589561220 0.58276385696750 22.990 > 19 112 Na 0.33387686659529 0.74916589561220 0.58276385696750 22.990 > 19 113 Na 0.33387686659529 0.24916589561220 0.91609719030083 22.990 > 19 114 Na 0.33387686659529 0.74916589561220 0.91609719030083 22.990 > 19 115 Na 0.16612313340471 0.49916589561220 0.08276385696750 22.990 > 20 116 Na 0.16612313340471 0.99916589561220 0.08276385696750 22.990 > 20 117 Na 0.16612313340471 0.49916589561220 0.41609719030083 22.990 > 20 118 Na 0.16612313340471 0.99916589561220 0.41609719030083 22.990 > 20 119 Na 0.16612313340471 0.49916589561220 0.74943052363416 22.990 > 20 120 Na 0.16612313340471 0.99916589561220 0.74943052363416 22.990 > 20 *121 Tl 0.59030239336018 0.37500000000000 0.24585573299568 204.383 > 21 122 Tl 0.59030239336018 0.87500000000000 0.24585573299568 204.383 > 21 123 Tl 0.59030239336018 0.37500000000000 0.57918906632901 204.383 > 21 124 Tl 0.59030239336018 0.87500000000000 0.57918906632901 204.383 > 21 125 Tl 0.59030239336018 0.37500000000000 0.91252239966235 204.383 > 21 126 Tl 0.59030239336018 0.87500000000000 0.91252239966235 204.383 > 21 127 Tl 0.90969760663982 0.12500000000000 0.07918906632901 204.383 > 22 128 Tl 0.90969760663982 0.62500000000000 0.07918906632901 204.383 > 22 129 Tl 0.90969760663982 0.12500000000000 0.41252239966235 204.383 > 22 130 Tl 0.90969760663982 0.62500000000000 0.41252239966235 204.383 > 22 131 Tl 0.90969760663982 0.12500000000000 0.74585573299568 204.383 > 22 132 Tl 0.90969760663982 0.62500000000000 0.74585573299568 204.383 > 22 133 Tl 0.40969760663982 0.12500000000000 0.08747760033765 204.383 > 23 134 Tl 0.40969760663982 0.62500000000000 0.08747760033765 204.383 > 23 135 Tl 0.40969760663982 0.12500000000000 0.42081093367099 204.383 > 23 136 Tl 0.40969760663982 0.62500000000000 0.42081093367099 204.383 > 23 137 Tl 0.40969760663982 0.12500000000000 0.75414426700432 204.383 > 23 138 Tl 0.40969760663982 0.62500000000000 0.75414426700432 204.383 > 23 139 Tl 0.09030239336018 0.37500000000000 0.25414426700432 204.383 > 24 140 Tl 0.09030239336018 0.87500000000000 0.25414426700432 204.383 > 24 141 Tl 0.09030239336018 0.37500000000000 0.58747760033765 204.383 > 24 142 Tl 0.09030239336018 0.87500000000000 0.58747760033765 204.383 > 24 143 Tl 0.09030239336018 0.37500000000000 0.92081093367099 204.383 > 24 144 Tl 0.09030239336018 0.87500000000000 0.92081093367099 204.383 > 24 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.8987933 0.0000000 0.0000000 0.0000000 5.2017207 0.0000000 0.0000000 0.0000000 4.9270806 -------------------------- Born effective charges -------------------------- 1 O -2.8685896 0.0000000 0.8836541 0.0000000 -1.7089860 0.0000000 0.4323687 0.0000000 -2.0419239 2 O -2.8685896 0.0000000 -0.8836541 0.0000000 -1.7089860 0.0000000 -0.4323687 0.0000000 -2.0419239 3 O -2.8685896 0.0000000 0.8836541 0.0000000 -1.7089860 0.0000000 0.4323687 0.0000000 -2.0419239 4 O -2.8685896 0.0000000 -0.8836541 0.0000000 -1.7089860 0.0000000 -0.4323687 0.0000000 -2.0419239 5 O -1.8582904 -0.8926287 -0.8065444 -1.2388610 -3.1090872 -1.4686679 -0.3318413 -0.6035732 -2.0409548 6 O -1.8582904 -0.8926287 0.8065444 -1.2388610 -3.1090872 1.4686679 0.3318413 0.6035732 -2.0409548 7 O -1.8582904 0.8926287 -0.8065444 1.2388610 -3.1090872 1.4686679 -0.3318413 0.6035732 -2.0409548 8 O -1.8582904 0.8926287 0.8065444 1.2388610 -3.1090872 -1.4686679 0.3318413 -0.6035732 -2.0409548 9 Na 1.0773491 0.2603365 0.0458483 0.1281683 0.9936582 0.0426619 -0.1187457 0.0863904 1.0197808 10 Na 1.0773491 -0.2603365 -0.0458483 -0.1281683 0.9936582 0.0426619 0.1187457 0.0863904 1.0197808 11 Na 1.0773491 0.2603365 -0.0458483 0.1281683 0.9936582 -0.0426619 0.1187457 -0.0863904 1.0197808 12 Na 1.0773491 0.2603365 0.0458483 0.1281683 0.9936582 0.0426619 -0.1187457 0.0863904 1.0197808 13 Na 1.0122472 0.0000000 0.0303413 0.0000000 1.1763398 0.0000000 0.1974573 0.0000000 1.0385518 14 Na 1.0122472 0.0000000 -0.0303413 0.0000000 1.1763398 0.0000000 -0.1974573 0.0000000 1.0385518 15 Na 1.0122472 0.0000000 0.0303413 0.0000000 1.1763398 0.0000000 0.1974573 0.0000000 1.0385518 16 Na 1.0122472 0.0000000 -0.0303413 0.0000000 1.1763398 0.0000000 -0.1974573 0.0000000 1.0385518 17 Na 1.0773491 -0.2603365 0.0458483 -0.1281683 0.9936582 -0.0426619 -0.1187457 -0.0863904 1.0197808 18 Na 1.0773491 -0.2603365 -0.0458483 -0.1281683 0.9936582 0.0426619 0.1187457 0.0863904 1.0197808 19 Na 1.0773491 -0.2603365 0.0458483 -0.1281683 0.9936582 -0.0426619 -0.1187457 -0.0863904 1.0197808 20 Na 1.0773491 0.2603365 -0.0458483 0.1281683 0.9936582 -0.0426619 0.1187457 -0.0863904 1.0197808 21 Tl 1.5599346 0.0000000 -0.0998770 0.0000000 1.6544170 0.0000000 -0.0880417 0.0000000 1.0047652 22 Tl 1.5599346 0.0000000 0.0998770 0.0000000 1.6544170 0.0000000 0.0880417 0.0000000 1.0047652 23 Tl 1.5599346 0.0000000 -0.0998770 0.0000000 1.6544170 0.0000000 -0.0880417 0.0000000 1.0047652 24 Tl 1.5599346 0.0000000 0.0998770 0.0000000 1.6544170 0.0000000 0.0880417 0.0000000 1.0047652 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 16056/16056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2088 Number of blocks in projector: 2088 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: 488 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 380 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 380 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 280 Use standard eigh solver. Tree of FC basis block matrices: - (2088, 2055), data: False |-- (280, 275), data: True |-- (280, 275), data: True |-- (280, 275), data: True |-- (380, 376), data: True |-- (380, 376), data: True |-- (488, 478), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 100 / 400 - Time: 0.915 Solver_block: 200 / 400 - Time: 0.787 Solver_block: 300 / 400 - Time: 0.796 Solver_block: 400 / 400 - Time: 0.881 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.522 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 432/432 Permutation basis: 16056/16056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2088 Number of blocks in projector: 2088 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: 488 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 380 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 380 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 280 Use standard eigh solver. Tree of FC basis block matrices: - (2088, 2055), data: False |-- (280, 275), data: True |-- (280, 275), data: True |-- (280, 275), data: True |-- (380, 376), data: True |-- (380, 376), data: True |-- (488, 478), 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 08:08:57]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:08:57]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 2 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.464897900000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.701190690000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.349119889999999 Atomic positions (fractional): 1 O 0.75685484132173 0.75000000000000 0.49236614458127 15.999 2 O 0.74314515867827 0.25000000000000 0.99236614458127 15.999 3 O 0.24314515867827 0.25000000000000 0.50763385541873 15.999 4 O 0.25685484132173 0.75000000000000 0.00763385541873 15.999 5 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 6 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 7 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 8 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 9 Na 0.33387686659529 0.00166820877560 0.74829157090249 22.990 10 Na 0.16612313340471 0.50166820877560 0.24829157090249 22.990 11 Na 0.83387686659529 0.00166820877560 0.75170842909751 22.990 12 Na 0.66612313340471 0.99833179122440 0.25170842909751 22.990 13 Na 0.07717219099252 0.25000000000000 0.74640076947699 22.990 14 Na 0.42282780900748 0.75000000000000 0.24640076947699 22.990 15 Na 0.92282780900748 0.75000000000000 0.25359923052301 22.990 16 Na 0.57717219099252 0.25000000000000 0.75359923052301 22.990 17 Na 0.66612313340471 0.50166820877560 0.25170842909751 22.990 18 Na 0.83387686659529 0.49833179122440 0.75170842909751 22.990 19 Na 0.33387686659529 0.49833179122440 0.74829157090249 22.990 20 Na 0.16612313340471 0.99833179122440 0.24829157090249 22.990 21 Tl 0.59030239336018 0.75000000000000 0.73756719898704 204.383 22 Tl 0.90969760663982 0.25000000000000 0.23756719898704 204.383 23 Tl 0.40969760663982 0.25000000000000 0.26243280101296 204.383 24 Tl 0.09030239336018 0.75000000000000 0.76243280101296 204.383 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.464897900000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.402381380000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.047359669999999 Atomic positions (fractional): 1 O 0.75685484132173 0.37500000000000 0.16412204819376 15.999 > 1 2 O 0.75685484132173 0.87500000000000 0.16412204819376 15.999 > 1 3 O 0.75685484132173 0.37500000000000 0.49745538152709 15.999 > 1 4 O 0.75685484132173 0.87500000000000 0.49745538152709 15.999 > 1 5 O 0.75685484132173 0.37500000000000 0.83078871486042 15.999 > 1 6 O 0.75685484132173 0.87500000000000 0.83078871486042 15.999 > 1 7 O 0.74314515867827 0.12500000000000 0.33078871486042 15.999 > 7 8 O 0.74314515867827 0.62500000000000 0.33078871486042 15.999 > 7 9 O 0.74314515867827 0.12500000000000 0.66412204819376 15.999 > 7 10 O 0.74314515867827 0.62500000000000 0.66412204819376 15.999 > 7 11 O 0.74314515867827 0.12500000000000 0.99745538152709 15.999 > 7 12 O 0.74314515867827 0.62500000000000 0.99745538152709 15.999 > 7 13 O 0.24314515867827 0.12500000000000 0.16921128513958 15.999 > 13 14 O 0.24314515867827 0.62500000000000 0.16921128513958 15.999 > 13 15 O 0.24314515867827 0.12500000000000 0.50254461847291 15.999 > 13 16 O 0.24314515867827 0.62500000000000 0.50254461847291 15.999 > 13 17 O 0.24314515867827 0.12500000000000 0.83587795180624 15.999 > 13 18 O 0.24314515867827 0.62500000000000 0.83587795180624 15.999 > 13 19 O 0.25685484132173 0.37500000000000 0.00254461847291 15.999 > 19 20 O 0.25685484132173 0.87500000000000 0.00254461847291 15.999 > 19 21 O 0.25685484132173 0.37500000000000 0.33587795180624 15.999 > 19 22 O 0.25685484132173 0.87500000000000 0.33587795180624 15.999 > 19 23 O 0.25685484132173 0.37500000000000 0.66921128513958 15.999 > 19 24 O 0.25685484132173 0.87500000000000 0.66921128513958 15.999 > 19 25 O 0.50000000000000 0.25000000000000 0.16666666666667 15.999 > 25 26 O 0.50000000000000 0.75000000000000 0.16666666666667 15.999 > 25 27 O 0.50000000000000 0.25000000000000 0.50000000000000 15.999 > 25 28 O 0.50000000000000 0.75000000000000 0.50000000000000 15.999 > 25 29 O 0.50000000000000 0.25000000000000 0.83333333333333 15.999 > 25 30 O 0.50000000000000 0.75000000000000 0.83333333333333 15.999 > 25 31 O 0.00000000000000 0.25000000000000 0.00000000000000 15.999 > 31 32 O 0.00000000000000 0.75000000000000 0.00000000000000 15.999 > 31 33 O 0.00000000000000 0.25000000000000 0.33333333333333 15.999 > 31 34 O 0.00000000000000 0.75000000000000 0.33333333333333 15.999 > 31 35 O 0.00000000000000 0.25000000000000 0.66666666666667 15.999 > 31 36 O 0.00000000000000 0.75000000000000 0.66666666666667 15.999 > 31 37 O 0.50000000000000 0.00000000000000 0.16666666666667 15.999 > 37 38 O 0.50000000000000 0.50000000000000 0.16666666666667 15.999 > 37 39 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 > 37 40 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 37 41 O 0.50000000000000 0.00000000000000 0.83333333333333 15.999 > 37 42 O 0.50000000000000 0.50000000000000 0.83333333333333 15.999 > 37 43 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 43 44 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 43 45 O 0.00000000000000 0.00000000000000 0.33333333333333 15.999 > 43 46 O 0.00000000000000 0.50000000000000 0.33333333333333 15.999 > 43 47 O 0.00000000000000 0.00000000000000 0.66666666666667 15.999 > 43 48 O 0.00000000000000 0.50000000000000 0.66666666666667 15.999 > 43 49 Na 0.33387686659529 0.00083410438780 0.24943052363416 22.990 > 49 50 Na 0.33387686659529 0.50083410438780 0.24943052363416 22.990 > 49 51 Na 0.33387686659529 0.00083410438780 0.58276385696750 22.990 > 49 52 Na 0.33387686659529 0.50083410438780 0.58276385696750 22.990 > 49 53 Na 0.33387686659529 0.00083410438780 0.91609719030083 22.990 > 49 54 Na 0.33387686659529 0.50083410438780 0.91609719030083 22.990 > 49 55 Na 0.16612313340471 0.25083410438780 0.08276385696750 22.990 > 55 56 Na 0.16612313340471 0.75083410438780 0.08276385696750 22.990 > 55 57 Na 0.16612313340471 0.25083410438780 0.41609719030083 22.990 > 55 58 Na 0.16612313340471 0.75083410438780 0.41609719030083 22.990 > 55 59 Na 0.16612313340471 0.25083410438780 0.74943052363416 22.990 > 55 60 Na 0.16612313340471 0.75083410438780 0.74943052363416 22.990 > 55 61 Na 0.83387686659529 0.00083410438780 0.25056947636584 22.990 > 61 62 Na 0.83387686659529 0.50083410438780 0.25056947636584 22.990 > 61 63 Na 0.83387686659529 0.00083410438780 0.58390280969917 22.990 > 61 64 Na 0.83387686659529 0.50083410438780 0.58390280969917 22.990 > 61 65 Na 0.83387686659529 0.00083410438780 0.91723614303250 22.990 > 61 66 Na 0.83387686659529 0.50083410438780 0.91723614303250 22.990 > 61 67 Na 0.66612313340471 0.49916589561220 0.08390280969917 22.990 > 67 68 Na 0.66612313340471 0.99916589561220 0.08390280969917 22.990 > 67 69 Na 0.66612313340471 0.49916589561220 0.41723614303250 22.990 > 67 70 Na 0.66612313340471 0.99916589561220 0.41723614303250 22.990 > 67 71 Na 0.66612313340471 0.49916589561220 0.75056947636584 22.990 > 67 72 Na 0.66612313340471 0.99916589561220 0.75056947636584 22.990 > 67 73 Na 0.07717219099252 0.12500000000000 0.24880025649233 22.990 > 73 74 Na 0.07717219099252 0.62500000000000 0.24880025649233 22.990 > 73 75 Na 0.07717219099252 0.12500000000000 0.58213358982566 22.990 > 73 76 Na 0.07717219099252 0.62500000000000 0.58213358982566 22.990 > 73 77 Na 0.07717219099252 0.12500000000000 0.91546692315900 22.990 > 73 78 Na 0.07717219099252 0.62500000000000 0.91546692315900 22.990 > 73 79 Na 0.42282780900748 0.37500000000000 0.08213358982566 22.990 > 79 80 Na 0.42282780900748 0.87500000000000 0.08213358982566 22.990 > 79 81 Na 0.42282780900748 0.37500000000000 0.41546692315900 22.990 > 79 82 Na 0.42282780900748 0.87500000000000 0.41546692315900 22.990 > 79 83 Na 0.42282780900748 0.37500000000000 0.74880025649233 22.990 > 79 84 Na 0.42282780900748 0.87500000000000 0.74880025649233 22.990 > 79 85 Na 0.92282780900748 0.37500000000000 0.08453307684100 22.990 > 85 86 Na 0.92282780900748 0.87500000000000 0.08453307684100 22.990 > 85 87 Na 0.92282780900748 0.37500000000000 0.41786641017434 22.990 > 85 88 Na 0.92282780900748 0.87500000000000 0.41786641017434 22.990 > 85 89 Na 0.92282780900748 0.37500000000000 0.75119974350767 22.990 > 85 90 Na 0.92282780900748 0.87500000000000 0.75119974350767 22.990 > 85 91 Na 0.57717219099252 0.12500000000000 0.25119974350767 22.990 > 91 92 Na 0.57717219099252 0.62500000000000 0.25119974350767 22.990 > 91 93 Na 0.57717219099252 0.12500000000000 0.58453307684100 22.990 > 91 94 Na 0.57717219099252 0.62500000000000 0.58453307684100 22.990 > 91 95 Na 0.57717219099252 0.12500000000000 0.91786641017434 22.990 > 91 96 Na 0.57717219099252 0.62500000000000 0.91786641017434 22.990 > 91 97 Na 0.66612313340471 0.25083410438780 0.08390280969917 22.990 > 97 98 Na 0.66612313340471 0.75083410438780 0.08390280969917 22.990 > 97 99 Na 0.66612313340471 0.25083410438780 0.41723614303250 22.990 > 97 100 Na 0.66612313340471 0.75083410438780 0.41723614303250 22.990 > 97 101 Na 0.66612313340471 0.25083410438780 0.75056947636584 22.990 > 97 102 Na 0.66612313340471 0.75083410438780 0.75056947636584 22.990 > 97 103 Na 0.83387686659529 0.24916589561220 0.25056947636584 22.990 > 103 104 Na 0.83387686659529 0.74916589561220 0.25056947636584 22.990 > 103 105 Na 0.83387686659529 0.24916589561220 0.58390280969917 22.990 > 103 106 Na 0.83387686659529 0.74916589561220 0.58390280969917 22.990 > 103 107 Na 0.83387686659529 0.24916589561220 0.91723614303250 22.990 > 103 108 Na 0.83387686659529 0.74916589561220 0.91723614303250 22.990 > 103 109 Na 0.33387686659529 0.24916589561220 0.24943052363416 22.990 > 109 110 Na 0.33387686659529 0.74916589561220 0.24943052363416 22.990 > 109 111 Na 0.33387686659529 0.24916589561220 0.58276385696750 22.990 > 109 112 Na 0.33387686659529 0.74916589561220 0.58276385696750 22.990 > 109 113 Na 0.33387686659529 0.24916589561220 0.91609719030083 22.990 > 109 114 Na 0.33387686659529 0.74916589561220 0.91609719030083 22.990 > 109 115 Na 0.16612313340471 0.49916589561220 0.08276385696750 22.990 > 115 116 Na 0.16612313340471 0.99916589561220 0.08276385696750 22.990 > 115 117 Na 0.16612313340471 0.49916589561220 0.41609719030083 22.990 > 115 118 Na 0.16612313340471 0.99916589561220 0.41609719030083 22.990 > 115 119 Na 0.16612313340471 0.49916589561220 0.74943052363416 22.990 > 115 120 Na 0.16612313340471 0.99916589561220 0.74943052363416 22.990 > 115 121 Tl 0.59030239336018 0.37500000000000 0.24585573299568 204.383 > 121 122 Tl 0.59030239336018 0.87500000000000 0.24585573299568 204.383 > 121 123 Tl 0.59030239336018 0.37500000000000 0.57918906632901 204.383 > 121 124 Tl 0.59030239336018 0.87500000000000 0.57918906632901 204.383 > 121 125 Tl 0.59030239336018 0.37500000000000 0.91252239966235 204.383 > 121 126 Tl 0.59030239336018 0.87500000000000 0.91252239966235 204.383 > 121 127 Tl 0.90969760663982 0.12500000000000 0.07918906632901 204.383 > 127 128 Tl 0.90969760663982 0.62500000000000 0.07918906632901 204.383 > 127 129 Tl 0.90969760663982 0.12500000000000 0.41252239966235 204.383 > 127 130 Tl 0.90969760663982 0.62500000000000 0.41252239966235 204.383 > 127 131 Tl 0.90969760663982 0.12500000000000 0.74585573299568 204.383 > 127 132 Tl 0.90969760663982 0.62500000000000 0.74585573299568 204.383 > 127 133 Tl 0.40969760663982 0.12500000000000 0.08747760033765 204.383 > 133 134 Tl 0.40969760663982 0.62500000000000 0.08747760033765 204.383 > 133 135 Tl 0.40969760663982 0.12500000000000 0.42081093367099 204.383 > 133 136 Tl 0.40969760663982 0.62500000000000 0.42081093367099 204.383 > 133 137 Tl 0.40969760663982 0.12500000000000 0.75414426700432 204.383 > 133 138 Tl 0.40969760663982 0.62500000000000 0.75414426700432 204.383 > 133 139 Tl 0.09030239336018 0.37500000000000 0.25414426700432 204.383 > 139 140 Tl 0.09030239336018 0.87500000000000 0.25414426700432 204.383 > 139 141 Tl 0.09030239336018 0.37500000000000 0.58747760033765 204.383 > 139 142 Tl 0.09030239336018 0.87500000000000 0.58747760033765 204.383 > 139 143 Tl 0.09030239336018 0.37500000000000 0.92081093367099 204.383 > 139 144 Tl 0.09030239336018 0.87500000000000 0.92081093367099 204.383 > 139 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.8987933 0.0000000 0.0000000 0.0000000 5.2017207 0.0000000 0.0000000 0.0000000 4.9270806 -------------------------- Born effective charges -------------------------- 1 O -2.8685896 0.0000000 0.8836541 0.0000000 -1.7089860 0.0000000 0.4323687 0.0000000 -2.0419239 2 O -2.8685896 0.0000000 -0.8836541 0.0000000 -1.7089860 0.0000000 -0.4323687 0.0000000 -2.0419239 3 O -2.8685896 0.0000000 0.8836541 0.0000000 -1.7089860 0.0000000 0.4323687 0.0000000 -2.0419239 4 O -2.8685896 0.0000000 -0.8836541 0.0000000 -1.7089860 0.0000000 -0.4323687 0.0000000 -2.0419239 5 O -1.8582904 -0.8926287 -0.8065444 -1.2388610 -3.1090872 -1.4686679 -0.3318413 -0.6035732 -2.0409548 6 O -1.8582904 -0.8926287 0.8065444 -1.2388610 -3.1090872 1.4686679 0.3318413 0.6035732 -2.0409548 7 O -1.8582904 0.8926287 -0.8065444 1.2388610 -3.1090872 1.4686679 -0.3318413 0.6035732 -2.0409548 8 O -1.8582904 0.8926287 0.8065444 1.2388610 -3.1090872 -1.4686679 0.3318413 -0.6035732 -2.0409548 9 Na 1.0773491 0.2603365 0.0458483 0.1281683 0.9936582 0.0426619 -0.1187457 0.0863904 1.0197808 10 Na 1.0773491 -0.2603365 -0.0458483 -0.1281683 0.9936582 0.0426619 0.1187457 0.0863904 1.0197808 11 Na 1.0773491 0.2603365 -0.0458483 0.1281683 0.9936582 -0.0426619 0.1187457 -0.0863904 1.0197808 12 Na 1.0773491 0.2603365 0.0458483 0.1281683 0.9936582 0.0426619 -0.1187457 0.0863904 1.0197808 13 Na 1.0122472 0.0000000 0.0303413 0.0000000 1.1763398 0.0000000 0.1974573 0.0000000 1.0385518 14 Na 1.0122472 0.0000000 -0.0303413 0.0000000 1.1763398 0.0000000 -0.1974573 0.0000000 1.0385518 15 Na 1.0122472 0.0000000 0.0303413 0.0000000 1.1763398 0.0000000 0.1974573 0.0000000 1.0385518 16 Na 1.0122472 0.0000000 -0.0303413 0.0000000 1.1763398 0.0000000 -0.1974573 0.0000000 1.0385518 17 Na 1.0773491 -0.2603365 0.0458483 -0.1281683 0.9936582 -0.0426619 -0.1187457 -0.0863904 1.0197808 18 Na 1.0773491 -0.2603365 -0.0458483 -0.1281683 0.9936582 0.0426619 0.1187457 0.0863904 1.0197808 19 Na 1.0773491 -0.2603365 0.0458483 -0.1281683 0.9936582 -0.0426619 -0.1187457 -0.0863904 1.0197808 20 Na 1.0773491 0.2603365 -0.0458483 0.1281683 0.9936582 -0.0426619 0.1187457 -0.0863904 1.0197808 21 Tl 1.5599346 0.0000000 -0.0998770 0.0000000 1.6544170 0.0000000 -0.0880417 0.0000000 1.0047652 22 Tl 1.5599346 0.0000000 0.0998770 0.0000000 1.6544170 0.0000000 0.0880417 0.0000000 1.0047652 23 Tl 1.5599346 0.0000000 -0.0998770 0.0000000 1.6544170 0.0000000 -0.0880417 0.0000000 1.0047652 24 Tl 1.5599346 0.0000000 0.0998770 0.0000000 1.6544170 0.0000000 0.0880417 0.0000000 1.0047652 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, 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[ 121, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zy) 0.00000000 (zy) 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 08:09:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:09:28]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 2 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.464897900000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.701190690000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.349119889999999 Atomic positions (fractional): 1 O 0.75685484132173 0.75000000000000 0.49236614458127 15.999 2 O 0.74314515867827 0.25000000000000 0.99236614458127 15.999 3 O 0.24314515867827 0.25000000000000 0.50763385541873 15.999 4 O 0.25685484132173 0.75000000000000 0.00763385541873 15.999 5 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 6 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 7 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 8 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 9 Na 0.33387686659529 0.00166820877560 0.74829157090249 22.990 10 Na 0.16612313340471 0.50166820877560 0.24829157090249 22.990 11 Na 0.83387686659529 0.00166820877560 0.75170842909751 22.990 12 Na 0.66612313340471 0.99833179122440 0.25170842909751 22.990 13 Na 0.07717219099252 0.25000000000000 0.74640076947699 22.990 14 Na 0.42282780900748 0.75000000000000 0.24640076947699 22.990 15 Na 0.92282780900748 0.75000000000000 0.25359923052301 22.990 16 Na 0.57717219099252 0.25000000000000 0.75359923052301 22.990 17 Na 0.66612313340471 0.50166820877560 0.25170842909751 22.990 18 Na 0.83387686659529 0.49833179122440 0.75170842909751 22.990 19 Na 0.33387686659529 0.49833179122440 0.74829157090249 22.990 20 Na 0.16612313340471 0.99833179122440 0.24829157090249 22.990 21 Tl 0.59030239336018 0.75000000000000 0.73756719898704 204.383 22 Tl 0.90969760663982 0.25000000000000 0.23756719898704 204.383 23 Tl 0.40969760663982 0.25000000000000 0.26243280101296 204.383 24 Tl 0.09030239336018 0.75000000000000 0.76243280101296 204.383 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.464897900000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.402381380000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.047359669999999 Atomic positions (fractional): 1 O 0.75685484132173 0.37500000000000 0.16412204819376 15.999 > 1 2 O 0.75685484132173 0.87500000000000 0.16412204819376 15.999 > 1 3 O 0.75685484132173 0.37500000000000 0.49745538152709 15.999 > 1 4 O 0.75685484132173 0.87500000000000 0.49745538152709 15.999 > 1 5 O 0.75685484132173 0.37500000000000 0.83078871486042 15.999 > 1 6 O 0.75685484132173 0.87500000000000 0.83078871486042 15.999 > 1 7 O 0.74314515867827 0.12500000000000 0.33078871486042 15.999 > 7 8 O 0.74314515867827 0.62500000000000 0.33078871486042 15.999 > 7 9 O 0.74314515867827 0.12500000000000 0.66412204819376 15.999 > 7 10 O 0.74314515867827 0.62500000000000 0.66412204819376 15.999 > 7 11 O 0.74314515867827 0.12500000000000 0.99745538152709 15.999 > 7 12 O 0.74314515867827 0.62500000000000 0.99745538152709 15.999 > 7 13 O 0.24314515867827 0.12500000000000 0.16921128513958 15.999 > 13 14 O 0.24314515867827 0.62500000000000 0.16921128513958 15.999 > 13 15 O 0.24314515867827 0.12500000000000 0.50254461847291 15.999 > 13 16 O 0.24314515867827 0.62500000000000 0.50254461847291 15.999 > 13 17 O 0.24314515867827 0.12500000000000 0.83587795180624 15.999 > 13 18 O 0.24314515867827 0.62500000000000 0.83587795180624 15.999 > 13 19 O 0.25685484132173 0.37500000000000 0.00254461847291 15.999 > 19 20 O 0.25685484132173 0.87500000000000 0.00254461847291 15.999 > 19 21 O 0.25685484132173 0.37500000000000 0.33587795180624 15.999 > 19 22 O 0.25685484132173 0.87500000000000 0.33587795180624 15.999 > 19 23 O 0.25685484132173 0.37500000000000 0.66921128513958 15.999 > 19 24 O 0.25685484132173 0.87500000000000 0.66921128513958 15.999 > 19 25 O 0.50000000000000 0.25000000000000 0.16666666666667 15.999 > 25 26 O 0.50000000000000 0.75000000000000 0.16666666666667 15.999 > 25 27 O 0.50000000000000 0.25000000000000 0.50000000000000 15.999 > 25 28 O 0.50000000000000 0.75000000000000 0.50000000000000 15.999 > 25 29 O 0.50000000000000 0.25000000000000 0.83333333333333 15.999 > 25 30 O 0.50000000000000 0.75000000000000 0.83333333333333 15.999 > 25 31 O 0.00000000000000 0.25000000000000 0.00000000000000 15.999 > 31 32 O 0.00000000000000 0.75000000000000 0.00000000000000 15.999 > 31 33 O 0.00000000000000 0.25000000000000 0.33333333333333 15.999 > 31 34 O 0.00000000000000 0.75000000000000 0.33333333333333 15.999 > 31 35 O 0.00000000000000 0.25000000000000 0.66666666666667 15.999 > 31 36 O 0.00000000000000 0.75000000000000 0.66666666666667 15.999 > 31 37 O 0.50000000000000 0.00000000000000 0.16666666666667 15.999 > 37 38 O 0.50000000000000 0.50000000000000 0.16666666666667 15.999 > 37 39 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 > 37 40 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 37 41 O 0.50000000000000 0.00000000000000 0.83333333333333 15.999 > 37 42 O 0.50000000000000 0.50000000000000 0.83333333333333 15.999 > 37 43 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 43 44 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 43 45 O 0.00000000000000 0.00000000000000 0.33333333333333 15.999 > 43 46 O 0.00000000000000 0.50000000000000 0.33333333333333 15.999 > 43 47 O 0.00000000000000 0.00000000000000 0.66666666666667 15.999 > 43 48 O 0.00000000000000 0.50000000000000 0.66666666666667 15.999 > 43 49 Na 0.33387686659529 0.00083410438780 0.24943052363416 22.990 > 49 50 Na 0.33387686659529 0.50083410438780 0.24943052363416 22.990 > 49 51 Na 0.33387686659529 0.00083410438780 0.58276385696750 22.990 > 49 52 Na 0.33387686659529 0.50083410438780 0.58276385696750 22.990 > 49 53 Na 0.33387686659529 0.00083410438780 0.91609719030083 22.990 > 49 54 Na 0.33387686659529 0.50083410438780 0.91609719030083 22.990 > 49 55 Na 0.16612313340471 0.25083410438780 0.08276385696750 22.990 > 55 56 Na 0.16612313340471 0.75083410438780 0.08276385696750 22.990 > 55 57 Na 0.16612313340471 0.25083410438780 0.41609719030083 22.990 > 55 58 Na 0.16612313340471 0.75083410438780 0.41609719030083 22.990 > 55 59 Na 0.16612313340471 0.25083410438780 0.74943052363416 22.990 > 55 60 Na 0.16612313340471 0.75083410438780 0.74943052363416 22.990 > 55 61 Na 0.83387686659529 0.00083410438780 0.25056947636584 22.990 > 61 62 Na 0.83387686659529 0.50083410438780 0.25056947636584 22.990 > 61 63 Na 0.83387686659529 0.00083410438780 0.58390280969917 22.990 > 61 64 Na 0.83387686659529 0.50083410438780 0.58390280969917 22.990 > 61 65 Na 0.83387686659529 0.00083410438780 0.91723614303250 22.990 > 61 66 Na 0.83387686659529 0.50083410438780 0.91723614303250 22.990 > 61 67 Na 0.66612313340471 0.49916589561220 0.08390280969917 22.990 > 67 68 Na 0.66612313340471 0.99916589561220 0.08390280969917 22.990 > 67 69 Na 0.66612313340471 0.49916589561220 0.41723614303250 22.990 > 67 70 Na 0.66612313340471 0.99916589561220 0.41723614303250 22.990 > 67 71 Na 0.66612313340471 0.49916589561220 0.75056947636584 22.990 > 67 72 Na 0.66612313340471 0.99916589561220 0.75056947636584 22.990 > 67 73 Na 0.07717219099252 0.12500000000000 0.24880025649233 22.990 > 73 74 Na 0.07717219099252 0.62500000000000 0.24880025649233 22.990 > 73 75 Na 0.07717219099252 0.12500000000000 0.58213358982566 22.990 > 73 76 Na 0.07717219099252 0.62500000000000 0.58213358982566 22.990 > 73 77 Na 0.07717219099252 0.12500000000000 0.91546692315900 22.990 > 73 78 Na 0.07717219099252 0.62500000000000 0.91546692315900 22.990 > 73 79 Na 0.42282780900748 0.37500000000000 0.08213358982566 22.990 > 79 80 Na 0.42282780900748 0.87500000000000 0.08213358982566 22.990 > 79 81 Na 0.42282780900748 0.37500000000000 0.41546692315900 22.990 > 79 82 Na 0.42282780900748 0.87500000000000 0.41546692315900 22.990 > 79 83 Na 0.42282780900748 0.37500000000000 0.74880025649233 22.990 > 79 84 Na 0.42282780900748 0.87500000000000 0.74880025649233 22.990 > 79 85 Na 0.92282780900748 0.37500000000000 0.08453307684100 22.990 > 85 86 Na 0.92282780900748 0.87500000000000 0.08453307684100 22.990 > 85 87 Na 0.92282780900748 0.37500000000000 0.41786641017434 22.990 > 85 88 Na 0.92282780900748 0.87500000000000 0.41786641017434 22.990 > 85 89 Na 0.92282780900748 0.37500000000000 0.75119974350767 22.990 > 85 90 Na 0.92282780900748 0.87500000000000 0.75119974350767 22.990 > 85 91 Na 0.57717219099252 0.12500000000000 0.25119974350767 22.990 > 91 92 Na 0.57717219099252 0.62500000000000 0.25119974350767 22.990 > 91 93 Na 0.57717219099252 0.12500000000000 0.58453307684100 22.990 > 91 94 Na 0.57717219099252 0.62500000000000 0.58453307684100 22.990 > 91 95 Na 0.57717219099252 0.12500000000000 0.91786641017434 22.990 > 91 96 Na 0.57717219099252 0.62500000000000 0.91786641017434 22.990 > 91 97 Na 0.66612313340471 0.25083410438780 0.08390280969917 22.990 > 97 98 Na 0.66612313340471 0.75083410438780 0.08390280969917 22.990 > 97 99 Na 0.66612313340471 0.25083410438780 0.41723614303250 22.990 > 97 100 Na 0.66612313340471 0.75083410438780 0.41723614303250 22.990 > 97 101 Na 0.66612313340471 0.25083410438780 0.75056947636584 22.990 > 97 102 Na 0.66612313340471 0.75083410438780 0.75056947636584 22.990 > 97 103 Na 0.83387686659529 0.24916589561220 0.25056947636584 22.990 > 103 104 Na 0.83387686659529 0.74916589561220 0.25056947636584 22.990 > 103 105 Na 0.83387686659529 0.24916589561220 0.58390280969917 22.990 > 103 106 Na 0.83387686659529 0.74916589561220 0.58390280969917 22.990 > 103 107 Na 0.83387686659529 0.24916589561220 0.91723614303250 22.990 > 103 108 Na 0.83387686659529 0.74916589561220 0.91723614303250 22.990 > 103 109 Na 0.33387686659529 0.24916589561220 0.24943052363416 22.990 > 109 110 Na 0.33387686659529 0.74916589561220 0.24943052363416 22.990 > 109 111 Na 0.33387686659529 0.24916589561220 0.58276385696750 22.990 > 109 112 Na 0.33387686659529 0.74916589561220 0.58276385696750 22.990 > 109 113 Na 0.33387686659529 0.24916589561220 0.91609719030083 22.990 > 109 114 Na 0.33387686659529 0.74916589561220 0.91609719030083 22.990 > 109 115 Na 0.16612313340471 0.49916589561220 0.08276385696750 22.990 > 115 116 Na 0.16612313340471 0.99916589561220 0.08276385696750 22.990 > 115 117 Na 0.16612313340471 0.49916589561220 0.41609719030083 22.990 > 115 118 Na 0.16612313340471 0.99916589561220 0.41609719030083 22.990 > 115 119 Na 0.16612313340471 0.49916589561220 0.74943052363416 22.990 > 115 120 Na 0.16612313340471 0.99916589561220 0.74943052363416 22.990 > 115 121 Tl 0.59030239336018 0.37500000000000 0.24585573299568 204.383 > 121 122 Tl 0.59030239336018 0.87500000000000 0.24585573299568 204.383 > 121 123 Tl 0.59030239336018 0.37500000000000 0.57918906632901 204.383 > 121 124 Tl 0.59030239336018 0.87500000000000 0.57918906632901 204.383 > 121 125 Tl 0.59030239336018 0.37500000000000 0.91252239966235 204.383 > 121 126 Tl 0.59030239336018 0.87500000000000 0.91252239966235 204.383 > 121 127 Tl 0.90969760663982 0.12500000000000 0.07918906632901 204.383 > 127 128 Tl 0.90969760663982 0.62500000000000 0.07918906632901 204.383 > 127 129 Tl 0.90969760663982 0.12500000000000 0.41252239966235 204.383 > 127 130 Tl 0.90969760663982 0.62500000000000 0.41252239966235 204.383 > 127 131 Tl 0.90969760663982 0.12500000000000 0.74585573299568 204.383 > 127 132 Tl 0.90969760663982 0.62500000000000 0.74585573299568 204.383 > 127 133 Tl 0.40969760663982 0.12500000000000 0.08747760033765 204.383 > 133 134 Tl 0.40969760663982 0.62500000000000 0.08747760033765 204.383 > 133 135 Tl 0.40969760663982 0.12500000000000 0.42081093367099 204.383 > 133 136 Tl 0.40969760663982 0.62500000000000 0.42081093367099 204.383 > 133 137 Tl 0.40969760663982 0.12500000000000 0.75414426700432 204.383 > 133 138 Tl 0.40969760663982 0.62500000000000 0.75414426700432 204.383 > 133 139 Tl 0.09030239336018 0.37500000000000 0.25414426700432 204.383 > 139 140 Tl 0.09030239336018 0.87500000000000 0.25414426700432 204.383 > 139 141 Tl 0.09030239336018 0.37500000000000 0.58747760033765 204.383 > 139 142 Tl 0.09030239336018 0.87500000000000 0.58747760033765 204.383 > 139 143 Tl 0.09030239336018 0.37500000000000 0.92081093367099 204.383 > 139 144 Tl 0.09030239336018 0.87500000000000 0.92081093367099 204.383 > 139 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.8987933 0.0000000 0.0000000 0.0000000 5.2017207 0.0000000 0.0000000 0.0000000 4.9270806 -------------------------- Born effective charges -------------------------- 1 O -2.8685896 0.0000000 0.8836541 0.0000000 -1.7089860 0.0000000 0.4323687 0.0000000 -2.0419239 2 O -2.8685896 0.0000000 -0.8836541 0.0000000 -1.7089860 0.0000000 -0.4323687 0.0000000 -2.0419239 3 O -2.8685896 0.0000000 0.8836541 0.0000000 -1.7089860 0.0000000 0.4323687 0.0000000 -2.0419239 4 O -2.8685896 0.0000000 -0.8836541 0.0000000 -1.7089860 0.0000000 -0.4323687 0.0000000 -2.0419239 5 O -1.8582904 -0.8926287 -0.8065444 -1.2388610 -3.1090872 -1.4686679 -0.3318413 -0.6035732 -2.0409548 6 O -1.8582904 -0.8926287 0.8065444 -1.2388610 -3.1090872 1.4686679 0.3318413 0.6035732 -2.0409548 7 O -1.8582904 0.8926287 -0.8065444 1.2388610 -3.1090872 1.4686679 -0.3318413 0.6035732 -2.0409548 8 O -1.8582904 0.8926287 0.8065444 1.2388610 -3.1090872 -1.4686679 0.3318413 -0.6035732 -2.0409548 9 Na 1.0773491 0.2603365 0.0458483 0.1281683 0.9936582 0.0426619 -0.1187457 0.0863904 1.0197808 10 Na 1.0773491 -0.2603365 -0.0458483 -0.1281683 0.9936582 0.0426619 0.1187457 0.0863904 1.0197808 11 Na 1.0773491 0.2603365 -0.0458483 0.1281683 0.9936582 -0.0426619 0.1187457 -0.0863904 1.0197808 12 Na 1.0773491 0.2603365 0.0458483 0.1281683 0.9936582 0.0426619 -0.1187457 0.0863904 1.0197808 13 Na 1.0122472 0.0000000 0.0303413 0.0000000 1.1763398 0.0000000 0.1974573 0.0000000 1.0385518 14 Na 1.0122472 0.0000000 -0.0303413 0.0000000 1.1763398 0.0000000 -0.1974573 0.0000000 1.0385518 15 Na 1.0122472 0.0000000 0.0303413 0.0000000 1.1763398 0.0000000 0.1974573 0.0000000 1.0385518 16 Na 1.0122472 0.0000000 -0.0303413 0.0000000 1.1763398 0.0000000 -0.1974573 0.0000000 1.0385518 17 Na 1.0773491 -0.2603365 0.0458483 -0.1281683 0.9936582 -0.0426619 -0.1187457 -0.0863904 1.0197808 18 Na 1.0773491 -0.2603365 -0.0458483 -0.1281683 0.9936582 0.0426619 0.1187457 0.0863904 1.0197808 19 Na 1.0773491 -0.2603365 0.0458483 -0.1281683 0.9936582 -0.0426619 -0.1187457 -0.0863904 1.0197808 20 Na 1.0773491 0.2603365 -0.0458483 0.1281683 0.9936582 -0.0426619 0.1187457 -0.0863904 1.0197808 21 Tl 1.5599346 0.0000000 -0.0998770 0.0000000 1.6544170 0.0000000 -0.0880417 0.0000000 1.0047652 22 Tl 1.5599346 0.0000000 0.0998770 0.0000000 1.6544170 0.0000000 0.0880417 0.0000000 1.0047652 23 Tl 1.5599346 0.0000000 -0.0998770 0.0000000 1.6544170 0.0000000 -0.0880417 0.0000000 1.0047652 24 Tl 1.5599346 0.0000000 0.0998770 0.0000000 1.6544170 0.0000000 0.0880417 0.0000000 1.0047652 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) Max drift of fc2: 0.00000000 (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 ... [ 4 7 9 ] 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: 0.56, Number of G-points: 291, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/60) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.498 ( 0.000 0.000 0.000) 0.000 1.679 ( 0.000 0.000 0.000) 0.000 1.866 ( 0.000 0.000 0.000) 0.000 1.947 ( 0.000 0.000 0.000) 0.000 2.183 ( 0.000 0.000 0.000) 0.000 2.249 ( 0.000 0.000 0.000) 0.000 2.579 ( 0.000 0.000 0.000) 0.000 2.797 ( 0.000 0.000 0.000) 0.000 2.875 ( 0.000 0.000 0.000) 0.000 2.937 ( 0.000 0.000 0.000) 0.000 3.069 ( 0.000 0.000 0.000) 0.000 3.248 ( 0.000 0.000 0.000) 0.000 3.354 ( 0.000 0.000 0.000) 0.000 3.359 ( 0.000 0.000 0.000) 0.000 3.380 ( 0.000 0.000 0.000) 0.000 3.540 ( 0.000 0.000 0.000) 0.000 3.694 ( 0.000 0.000 0.000) 0.000 3.835 ( 0.000 0.000 0.000) 0.000 4.232 ( 0.000 0.000 0.000) 0.000 4.399 ( 0.000 0.000 0.000) 0.000 4.549 ( 0.000 0.000 0.000) 0.000 4.567 ( 0.000 0.000 0.000) 0.000 4.671 ( 0.000 0.000 0.000) 0.000 4.859 ( 0.000 0.000 0.000) 0.000 4.932 ( 0.000 0.000 0.000) 0.000 5.218 ( 0.000 0.000 0.000) 0.000 5.350 ( 0.000 0.000 0.000) 0.000 5.450 ( 0.000 0.000 0.000) 0.000 5.658 ( 0.000 0.000 0.000) 0.000 5.711 ( 0.000 0.000 0.000) 0.000 5.756 ( 0.000 0.000 0.000) 0.000 5.758 ( 0.000 0.000 0.000) 0.000 5.927 ( 0.000 0.000 0.000) 0.000 5.931 ( 0.000 0.000 0.000) 0.000 5.944 ( 0.000 0.000 0.000) 0.000 5.973 ( 0.000 0.000 0.000) 0.000 6.001 ( 0.000 0.000 0.000) 0.000 6.370 ( 0.000 0.000 0.000) 0.000 6.486 ( 0.000 0.000 0.000) 0.000 6.546 ( 0.000 0.000 0.000) 0.000 6.696 ( 0.000 0.000 0.000) 0.000 6.893 ( 0.000 0.000 0.000) 0.000 7.277 ( 0.000 0.000 0.000) 0.000 7.578 ( 0.000 0.000 0.000) 0.000 7.974 ( 0.000 0.000 0.000) 0.000 8.274 ( 0.000 0.000 0.000) 0.000 8.355 ( 0.000 0.000 0.000) 0.000 8.443 ( 0.000 0.000 0.000) 0.000 8.501 ( 0.000 0.000 0.000) 0.000 8.528 ( 0.000 0.000 0.000) 0.000 8.703 ( 0.000 0.000 0.000) 0.000 8.770 ( 0.000 0.000 0.000) 0.000 8.878 ( 0.000 0.000 0.000) 0.000 8.883 ( 0.000 0.000 0.000) 0.000 8.911 ( 0.000 0.000 0.000) 0.000 8.950 ( 0.000 0.000 0.000) 0.000 8.950 ( 0.000 0.000 0.000) 0.000 9.597 ( 0.000 0.000 0.000) 0.000 9.683 ( 0.000 0.000 0.000) 0.000 9.717 ( 0.000 0.000 0.000) 0.000 9.726 ( 0.000 0.000 0.000) 0.000 9.764 ( 0.000 0.000 0.000) 0.000 10.004 ( 0.000 0.000 0.000) 0.000 10.410 ( 0.000 0.000 0.000) 0.000 10.550 ( 0.000 0.000 0.000) 0.000 11.049 ( 0.000 0.000 0.000) 0.000 12.721 ( 0.000 0.000 0.000) 0.000 13.076 ( 0.000 0.000 0.000) 0.000 13.099 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/60) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.510 ( 23.029 0.000 0.000) 23.029 0.511 ( 22.698 0.000 0.000) 22.698 0.828 ( 34.992 0.000 0.000) 34.992 1.338 ( -13.249 0.000 0.000) 13.249 1.449 ( -17.039 0.000 0.000) 17.039 1.864 ( -8.621 0.000 0.000) 8.621 2.031 ( 7.433 0.000 0.000) 7.433 2.223 ( -2.313 0.000 0.000) 2.313 2.263 ( 5.991 0.000 0.000) 5.991 2.521 ( -4.596 0.000 0.000) 4.596 2.815 ( 1.515 0.000 0.000) 1.515 2.913 ( -2.061 0.000 0.000) 2.061 2.929 ( 4.144 0.000 0.000) 4.144 3.080 ( -0.546 0.000 0.000) 0.546 3.275 ( 2.645 0.000 0.000) 2.645 3.343 ( 1.376 0.000 0.000) 1.376 3.486 ( 6.172 0.000 0.000) 6.172 3.497 ( -3.578 0.000 0.000) 3.578 3.535 ( 11.925 0.000 0.000) 11.925 3.554 ( -8.807 0.000 0.000) 8.807 3.861 ( -3.327 0.000 0.000) 3.327 4.145 ( -8.615 0.000 0.000) 8.615 4.381 ( -1.633 0.000 0.000) 1.633 4.387 ( -10.229 0.000 0.000) 10.229 4.541 ( -0.180 0.000 0.000) 0.180 4.562 ( -0.424 0.000 0.000) 0.424 4.983 ( 4.568 0.000 0.000) 4.568 5.019 ( 6.486 0.000 0.000) 6.486 5.301 ( -4.659 0.000 0.000) 4.659 5.324 ( -9.521 0.000 0.000) 9.521 5.338 ( 6.004 0.000 0.000) 6.004 5.611 ( -9.366 0.000 0.000) 9.366 5.644 ( 0.444 0.000 0.000) 0.444 5.731 ( -2.184 0.000 0.000) 2.184 5.863 ( 11.774 0.000 0.000) 11.774 5.885 ( 1.460 0.000 0.000) 1.460 5.996 ( 1.829 0.000 0.000) 1.829 6.021 ( 3.432 0.000 0.000) 3.432 6.215 ( 11.301 0.000 0.000) 11.301 6.311 ( -1.577 0.000 0.000) 1.577 6.377 ( 5.393 0.000 0.000) 5.393 6.527 ( 1.913 0.000 0.000) 1.913 6.583 ( 3.858 0.000 0.000) 3.858 6.638 ( -5.134 0.000 0.000) 5.134 6.841 ( -4.597 0.000 0.000) 4.597 7.025 ( -17.790 0.000 0.000) 17.790 7.729 ( 8.563 0.000 0.000) 8.563 7.957 ( -1.798 0.000 0.000) 1.798 8.317 ( 3.319 0.000 0.000) 3.319 8.367 ( 0.880 0.000 0.000) 0.880 8.505 ( 5.470 0.000 0.000) 5.470 8.512 ( 1.179 0.000 0.000) 1.179 8.538 ( 0.984 0.000 0.000) 0.984 8.687 ( -4.833 0.000 0.000) 4.833 8.737 ( -7.255 0.000 0.000) 7.255 8.856 ( -7.641 0.000 0.000) 7.641 8.939 ( -0.644 0.000 0.000) 0.644 8.964 ( 4.568 0.000 0.000) 4.568 8.967 ( -1.457 0.000 0.000) 1.457 9.010 ( 3.424 0.000 0.000) 3.424 9.629 ( 2.578 0.000 0.000) 2.578 9.715 ( -0.287 0.000 0.000) 0.287 9.725 ( 0.032 0.000 0.000) 0.032 9.752 ( -0.993 0.000 0.000) 0.993 10.028 ( 2.011 0.000 0.000) 2.011 10.136 ( -2.234 0.000 0.000) 2.234 10.643 ( 7.543 0.000 0.000) 7.543 10.989 ( -5.393 0.000 0.000) 5.393 12.720 ( 2.372 0.000 0.000) 2.372 12.933 ( -6.840 0.000 0.000) 6.840 13.229 ( 5.746 0.000 0.000) 5.746 13.398 ( -1.917 0.000 0.000) 1.917 ======================= Grid point 2 (3/60) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.974 ( -19.387 0.000 0.000) 19.387 0.974 ( 19.387 0.000 0.000) 19.387 0.992 ( -20.411 0.000 0.000) 20.411 0.992 ( 20.411 0.000 0.000) 20.411 1.520 ( -23.005 0.000 0.000) 23.005 1.520 ( 23.005 0.000 0.000) 23.005 2.154 ( -4.098 0.000 0.000) 4.098 2.154 ( 4.098 0.000 0.000) 4.098 2.401 ( -6.163 0.000 0.000) 6.163 2.401 ( 6.163 0.000 0.000) 6.163 2.860 ( -2.503 0.000 0.000) 2.503 2.860 ( 2.503 0.000 0.000) 2.503 3.024 ( -4.024 0.000 0.000) 4.024 3.024 ( 4.024 0.000 0.000) 4.024 3.376 ( -6.746 0.000 0.000) 6.746 3.376 ( 6.746 0.000 0.000) 6.746 3.408 ( -4.020 0.000 0.000) 4.020 3.408 ( 4.020 0.000 0.000) 4.020 3.672 ( -10.404 0.000 0.000) 10.404 3.672 ( 10.404 0.000 0.000) 10.404 3.862 ( -16.037 0.000 0.000) 16.037 3.862 ( 16.037 0.000 0.000) 16.037 4.336 ( -1.968 0.000 0.000) 1.968 4.336 ( 1.968 0.000 0.000) 1.968 4.549 ( -0.688 0.000 0.000) 0.688 4.549 ( 0.688 0.000 0.000) 0.688 5.123 ( -8.091 0.000 0.000) 8.091 5.123 ( 8.091 0.000 0.000) 8.091 5.164 ( -7.042 0.000 0.000) 7.042 5.164 ( 7.042 0.000 0.000) 7.042 5.446 ( -5.503 0.000 0.000) 5.503 5.446 ( 5.503 0.000 0.000) 5.503 5.678 ( -2.326 0.000 0.000) 2.326 5.678 ( 2.326 0.000 0.000) 2.326 5.957 ( -3.179 0.000 0.000) 3.179 5.957 ( 3.179 0.000 0.000) 3.179 6.037 ( -1.373 0.000 0.000) 1.373 6.037 ( 1.373 0.000 0.000) 1.373 6.395 ( -0.310 0.000 0.000) 0.310 6.395 ( 0.310 0.000 0.000) 0.310 6.490 ( -6.033 0.000 0.000) 6.033 6.490 ( 6.033 0.000 0.000) 6.033 6.634 ( -13.377 0.000 0.000) 13.377 6.634 ( 13.377 0.000 0.000) 13.377 6.709 ( -6.821 0.000 0.000) 6.821 6.709 ( 6.821 0.000 0.000) 6.821 7.882 ( -5.224 0.000 0.000) 5.224 7.882 ( 5.224 0.000 0.000) 5.224 8.372 ( -0.978 0.000 0.000) 0.978 8.372 ( 0.978 0.000 0.000) 0.978 8.559 ( -1.254 0.000 0.000) 1.254 8.559 ( 1.254 0.000 0.000) 1.254 8.616 ( -0.833 0.000 0.000) 0.833 8.616 ( 0.833 0.000 0.000) 0.833 8.666 ( -8.796 0.000 0.000) 8.796 8.666 ( 8.796 0.000 0.000) 8.796 8.938 ( -0.761 0.000 0.000) 0.761 8.938 ( 0.761 0.000 0.000) 0.761 9.034 ( -1.283 0.000 0.000) 1.283 9.034 ( 1.283 0.000 0.000) 1.283 9.687 ( -2.283 0.000 0.000) 2.283 9.687 ( 2.283 0.000 0.000) 2.283 9.732 ( -0.639 0.000 0.000) 0.639 9.732 ( 0.639 0.000 0.000) 0.639 10.081 ( -2.640 0.000 0.000) 2.640 10.081 ( 2.640 0.000 0.000) 2.640 10.830 ( -8.661 0.000 0.000) 8.661 10.830 ( 8.661 0.000 0.000) 8.661 12.801 ( -5.006 0.000 0.000) 5.006 12.801 ( 5.006 0.000 0.000) 5.006 13.335 ( -3.887 0.000 0.000) 3.887 13.335 ( 3.887 0.000 0.000) 3.887 ======================= Grid point 5 (4/60) ======================= q-point: ( 0.00 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.474 ( 0.000 22.061 0.000) 22.061 0.505 ( 0.000 23.361 0.000) 23.361 0.807 ( 0.000 35.269 0.000) 35.269 1.582 ( 0.000 6.482 0.000) 6.482 1.696 ( 0.000 1.635 0.000) 1.635 1.870 ( 0.000 -3.892 0.000) 3.892 1.884 ( 0.000 1.289 0.000) 1.289 2.196 ( 0.000 -4.641 0.000) 4.641 2.336 ( 0.000 10.318 0.000) 10.318 2.600 ( 0.000 1.718 0.000) 1.718 2.732 ( 0.000 -5.290 0.000) 5.290 2.808 ( 0.000 -7.586 0.000) 7.586 2.968 ( 0.000 0.200 0.000) 0.200 3.198 ( 0.000 8.263 0.000) 8.263 3.280 ( 0.000 -5.674 0.000) 5.674 3.284 ( 0.000 6.017 0.000) 6.017 3.437 ( 0.000 6.736 0.000) 6.736 3.491 ( 0.000 8.486 0.000) 8.486 3.626 ( 0.000 6.760 0.000) 6.760 3.715 ( 0.000 3.145 0.000) 3.145 3.841 ( 0.000 0.615 0.000) 0.615 4.433 ( 0.000 3.087 0.000) 3.087 4.441 ( 0.000 11.922 0.000) 11.922 4.499 ( 0.000 -5.515 0.000) 5.515 4.626 ( 0.000 -3.823 0.000) 3.823 4.675 ( 0.000 0.580 0.000) 0.580 4.777 ( 0.000 -3.583 0.000) 3.583 5.138 ( 0.000 14.129 0.000) 14.129 5.184 ( 0.000 -3.451 0.000) 3.451 5.337 ( 0.000 -2.063 0.000) 2.063 5.486 ( 0.000 3.161 0.000) 3.161 5.615 ( 0.000 -3.805 0.000) 3.805 5.707 ( 0.000 -16.101 0.000) 16.101 5.761 ( 0.000 4.533 0.000) 4.533 5.788 ( 0.000 2.470 0.000) 2.470 5.884 ( 0.000 -3.935 0.000) 3.935 5.926 ( 0.000 -0.106 0.000) 0.106 5.980 ( 0.000 10.464 0.000) 10.464 5.984 ( 0.000 0.922 0.000) 0.922 6.029 ( 0.000 -1.136 0.000) 1.136 6.355 ( 0.000 -1.726 0.000) 1.726 6.380 ( 0.000 -9.803 0.000) 9.803 6.610 ( 0.000 -6.405 0.000) 6.405 6.675 ( 0.000 9.136 0.000) 9.136 6.902 ( 0.000 1.223 0.000) 1.223 7.230 ( 0.000 -3.961 0.000) 3.961 7.572 ( 0.000 -0.647 0.000) 0.647 7.832 ( 0.000 -11.139 0.000) 11.139 8.320 ( 0.000 2.762 0.000) 2.762 8.430 ( 0.000 -1.074 0.000) 1.074 8.482 ( 0.000 8.334 0.000) 8.334 8.652 ( 0.000 9.770 0.000) 9.770 8.667 ( 0.000 -4.025 0.000) 4.025 8.717 ( 0.000 0.378 0.000) 0.378 8.826 ( 0.000 -3.127 0.000) 3.127 8.843 ( 0.000 -5.560 0.000) 5.560 8.873 ( 0.000 -3.299 0.000) 3.299 8.937 ( 0.000 3.039 0.000) 3.039 8.937 ( 0.000 -1.149 0.000) 1.149 9.570 ( 0.000 -2.510 0.000) 2.510 9.669 ( 0.000 -2.366 0.000) 2.366 9.711 ( 0.000 -0.975 0.000) 0.975 9.737 ( 0.000 1.247 0.000) 1.247 9.888 ( 0.000 11.291 0.000) 11.291 9.957 ( 0.000 -4.398 0.000) 4.398 10.417 ( 0.000 1.086 0.000) 1.086 10.564 ( 0.000 1.210 0.000) 1.210 11.021 ( 0.000 -2.554 0.000) 2.554 12.725 ( 0.000 0.373 0.000) 0.373 12.916 ( 0.000 -1.272 0.000) 1.272 13.069 ( 0.000 -0.782 0.000) 0.782 13.072 ( 0.000 -2.452 0.000) 2.452 ======================= Grid point 6 (5/60) ======================= q-point: ( 0.25 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.683 ( 15.962 14.167 0.000) 21.342 0.689 ( 15.655 15.059 0.000) 21.722 1.124 ( 20.977 21.414 0.000) 29.977 1.419 ( -13.014 6.581 0.000) 14.583 1.465 ( -13.452 3.487 0.000) 13.897 1.842 ( -4.452 -1.081 0.000) 4.582 2.022 ( 5.956 -1.015 0.000) 6.042 2.172 ( -2.017 -4.169 0.000) 4.631 2.380 ( 3.661 8.623 0.000) 9.368 2.565 ( -3.333 2.804 0.000) 4.355 2.739 ( 0.980 -5.323 0.000) 5.413 2.800 ( -0.900 -7.247 0.000) 7.303 2.995 ( 3.154 2.053 0.000) 3.764 3.191 ( -2.228 7.687 0.000) 8.004 3.281 ( 2.193 1.334 0.000) 2.566 3.385 ( 5.746 -2.884 0.000) 6.430 3.417 ( -0.130 5.889 0.000) 5.891 3.531 ( -3.641 0.171 0.000) 3.645 3.615 ( -0.200 8.150 0.000) 8.153 3.665 ( 6.271 9.042 0.000) 11.004 3.880 ( -2.366 2.664 0.000) 3.563 4.296 ( -12.636 9.076 0.000) 15.557 4.380 ( -8.948 -0.762 0.000) 8.981 4.406 ( -2.387 2.228 0.000) 3.266 4.535 ( 0.964 -1.629 0.000) 1.893 4.576 ( -1.121 2.908 0.000) 3.116 4.967 ( 6.255 -4.197 0.000) 7.533 5.085 ( 2.490 7.578 0.000) 7.976 5.197 ( -7.610 -4.522 0.000) 8.852 5.372 ( 7.036 3.332 0.000) 7.786 5.395 ( -6.661 2.748 0.000) 7.205 5.563 ( -2.956 -1.308 0.000) 3.232 5.756 ( -0.282 1.583 0.000) 1.608 5.774 ( -4.683 3.218 0.000) 5.682 5.871 ( 8.046 -9.209 0.000) 12.229 5.890 ( 7.482 2.709 0.000) 7.957 5.941 ( -0.857 4.153 0.000) 4.241 5.987 ( 0.534 -0.722 0.000) 0.898 6.110 ( 8.513 -7.989 0.000) 11.675 6.193 ( 10.410 -6.191 0.000) 12.112 6.287 ( -1.497 -3.192 0.000) 3.525 6.425 ( 0.741 -8.605 0.000) 8.637 6.554 ( -4.145 -5.401 0.000) 6.808 6.715 ( 2.673 7.267 0.000) 7.743 6.878 ( -2.169 3.065 0.000) 3.755 7.022 ( -15.542 0.380 0.000) 15.547 7.667 ( 6.150 -4.721 0.000) 7.753 7.827 ( -0.789 -10.610 0.000) 10.640 8.344 ( 2.681 2.297 0.000) 3.531 8.428 ( 0.257 1.551 0.000) 1.572 8.515 ( 1.575 3.174 0.000) 3.544 8.617 ( -3.785 -2.237 0.000) 4.396 8.665 ( 1.705 8.962 0.000) 9.122 8.669 ( -1.870 2.051 0.000) 2.776 8.740 ( -4.863 -1.715 0.000) 5.156 8.865 ( -4.929 -0.135 0.000) 4.931 8.923 ( 4.872 -3.010 0.000) 5.727 8.936 ( 3.042 2.298 0.000) 3.812 8.980 ( 2.731 -1.739 0.000) 3.237 9.338 ( -18.344 17.478 0.000) 25.337 9.601 ( 2.505 -2.497 0.000) 3.537 9.695 ( -1.365 -0.768 0.000) 1.566 9.761 ( 1.076 1.516 0.000) 1.859 9.845 ( -2.882 6.890 0.000) 7.469 10.002 ( 3.063 -0.728 0.000) 3.148 10.180 ( -7.487 4.752 0.000) 8.868 10.644 ( 6.656 0.094 0.000) 6.657 10.964 ( -5.106 -2.278 0.000) 5.591 12.725 ( 1.941 0.472 0.000) 1.998 12.926 ( -6.504 -0.647 0.000) 6.536 13.191 ( 9.283 -11.474 0.000) 14.759 13.196 ( 4.731 -3.088 0.000) 5.650 ======================= Grid point 7 (6/60) ======================= q-point: (-0.50 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.048 ( -3.222 6.440 0.000) 7.201 1.048 ( 3.222 6.440 0.000) 7.201 1.091 ( -3.505 9.065 0.000) 9.720 1.091 ( 3.505 9.065 0.000) 9.720 1.617 ( -16.426 7.638 0.000) 18.115 1.617 ( 16.426 7.638 0.000) 18.115 2.116 ( -3.145 -3.283 0.000) 4.547 2.116 ( 3.145 -3.283 0.000) 4.547 2.474 ( -4.539 5.505 0.000) 7.135 2.474 ( 4.539 5.505 0.000) 7.135 2.770 ( -1.638 -6.235 0.000) 6.447 2.770 ( 1.638 -6.235 0.000) 6.447 3.096 ( -5.427 4.461 0.000) 7.025 3.096 ( 5.427 4.461 0.000) 7.025 3.364 ( -4.967 1.369 0.000) 5.152 3.364 ( 4.967 1.369 0.000) 5.152 3.463 ( -0.905 1.591 0.000) 1.830 3.463 ( 0.905 1.591 0.000) 1.830 3.693 ( -7.995 5.016 0.000) 9.438 3.693 ( 7.995 5.016 0.000) 9.438 3.970 ( -15.594 8.134 0.000) 17.588 3.970 ( 15.594 8.134 0.000) 17.588 4.344 ( -2.626 0.433 0.000) 2.661 4.344 ( 2.626 0.433 0.000) 2.661 4.562 ( -0.860 2.076 0.000) 2.247 4.562 ( 0.860 2.076 0.000) 2.247 5.061 ( -4.652 -4.735 0.000) 6.638 5.061 ( 4.652 -4.735 0.000) 6.638 5.231 ( -8.321 5.341 0.000) 9.888 5.231 ( 8.321 5.341 0.000) 9.888 5.472 ( -3.999 2.395 0.000) 4.661 5.472 ( 3.999 2.395 0.000) 4.661 5.744 ( -0.532 3.947 0.000) 3.982 5.744 ( 0.532 3.947 0.000) 3.982 5.944 ( -1.142 -0.732 0.000) 1.357 5.944 ( 1.142 -0.732 0.000) 1.357 5.989 ( -2.112 -4.671 0.000) 5.126 5.989 ( 2.112 -4.671 0.000) 5.126 6.272 ( -5.202 -8.055 0.000) 9.589 6.272 ( 5.202 -8.055 0.000) 9.589 6.374 ( -5.671 -8.710 0.000) 10.393 6.374 ( 5.671 -8.710 0.000) 10.393 6.621 ( -13.439 -0.598 0.000) 13.453 6.621 ( 13.439 -0.598 0.000) 13.453 6.819 ( -2.221 7.657 0.000) 7.972 6.819 ( 2.221 7.657 0.000) 7.972 7.780 ( -3.744 -8.635 0.000) 9.412 7.780 ( 3.744 -8.635 0.000) 9.412 8.416 ( -2.554 2.304 0.000) 3.440 8.416 ( 2.554 2.304 0.000) 3.440 8.539 ( -2.248 -1.512 0.000) 2.709 8.539 ( 2.248 -1.512 0.000) 2.709 8.664 ( -1.344 3.063 0.000) 3.345 8.664 ( 1.344 3.063 0.000) 3.345 8.749 ( -4.949 3.290 0.000) 5.943 8.749 ( 4.949 3.290 0.000) 5.943 8.996 ( -0.941 -1.430 0.000) 1.711 8.996 ( 0.941 -1.430 0.000) 1.711 9.058 ( -8.072 10.306 0.000) 13.091 9.058 ( 8.072 10.306 0.000) 13.091 9.658 ( -2.254 -2.013 0.000) 3.022 9.658 ( 2.254 -2.013 0.000) 3.022 9.789 ( -1.892 3.757 0.000) 4.206 9.789 ( 1.892 3.757 0.000) 4.206 10.075 ( -3.630 0.887 0.000) 3.737 10.075 ( 3.630 0.887 0.000) 3.737 10.814 ( -8.063 -1.413 0.000) 8.186 10.814 ( 8.063 -1.413 0.000) 8.186 12.800 ( -4.793 -0.016 0.000) 4.793 12.800 ( 4.793 -0.016 0.000) 4.793 13.263 ( -0.911 -6.013 0.000) 6.082 13.263 ( 0.911 -6.013 0.000) 6.082 ======================= Grid point 10 (7/60) ======================= q-point: ( 0.00 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.932 ( 0.000 20.610 0.000) 20.610 0.987 ( 0.000 21.640 0.000) 21.640 1.444 ( 0.000 23.022 0.000) 23.022 1.695 ( 0.000 2.413 0.000) 2.413 1.748 ( 0.000 3.122 0.000) 3.122 1.827 ( 0.000 -0.268 0.000) 0.268 1.889 ( 0.000 -1.884 0.000) 1.884 2.066 ( 0.000 -7.269 0.000) 7.269 2.537 ( 0.000 7.679 0.000) 7.679 2.619 ( 0.000 -4.146 0.000) 4.146 2.632 ( 0.000 0.790 0.000) 0.790 2.686 ( 0.000 -3.119 0.000) 3.119 2.912 ( 0.000 -3.654 0.000) 3.654 3.139 ( 0.000 -7.232 0.000) 7.232 3.383 ( 0.000 8.773 0.000) 8.773 3.562 ( 0.000 18.927 0.000) 18.927 3.589 ( 0.000 5.446 0.000) 5.446 3.618 ( 0.000 3.176 0.000) 3.176 3.802 ( 0.000 9.448 0.000) 9.448 3.859 ( 0.000 0.631 0.000) 0.631 3.909 ( 0.000 14.203 0.000) 14.203 4.383 ( 0.000 -4.062 0.000) 4.062 4.457 ( 0.000 -7.801 0.000) 7.801 4.516 ( 0.000 3.796 0.000) 3.796 4.711 ( 0.000 -2.674 0.000) 2.674 4.716 ( 0.000 3.615 0.000) 3.615 4.811 ( 0.000 17.434 0.000) 17.434 5.082 ( 0.000 -4.952 0.000) 4.952 5.243 ( 0.000 -5.958 0.000) 5.958 5.320 ( 0.000 -19.134 0.000) 19.134 5.461 ( 0.000 14.647 0.000) 14.647 5.574 ( 0.000 4.771 0.000) 4.771 5.612 ( 0.000 2.708 0.000) 2.708 5.775 ( 0.000 -6.148 0.000) 6.148 5.815 ( 0.000 -2.830 0.000) 2.830 5.872 ( 0.000 4.408 0.000) 4.408 5.901 ( 0.000 -2.321 0.000) 2.321 5.954 ( 0.000 -5.631 0.000) 5.631 6.014 ( 0.000 2.093 0.000) 2.093 6.120 ( 0.000 -11.146 0.000) 11.146 6.212 ( 0.000 10.912 0.000) 10.912 6.296 ( 0.000 -3.110 0.000) 3.110 6.476 ( 0.000 -5.841 0.000) 5.841 6.796 ( 0.000 -0.969 0.000) 0.969 6.960 ( 0.000 4.308 0.000) 4.308 7.180 ( 0.000 2.247 0.000) 2.247 7.543 ( 0.000 -2.409 0.000) 2.409 7.561 ( 0.000 -13.486 0.000) 13.486 8.389 ( 0.000 3.026 0.000) 3.026 8.411 ( 0.000 -0.333 0.000) 0.333 8.551 ( 0.000 -5.334 0.000) 5.334 8.573 ( 0.000 -0.349 0.000) 0.349 8.689 ( 0.000 -5.718 0.000) 5.718 8.767 ( 0.000 5.241 0.000) 5.241 8.786 ( 0.000 -4.565 0.000) 4.565 8.799 ( 0.000 0.141 0.000) 0.141 8.900 ( 0.000 11.531 0.000) 11.531 8.906 ( 0.000 -1.451 0.000) 1.451 9.107 ( 0.000 11.533 0.000) 11.533 9.488 ( 0.000 -5.198 0.000) 5.198 9.560 ( 0.000 -8.603 0.000) 8.603 9.689 ( 0.000 -0.951 0.000) 0.951 9.728 ( 0.000 -1.689 0.000) 1.689 9.820 ( 0.000 -8.366 0.000) 8.366 10.211 ( 0.000 17.645 0.000) 17.645 10.470 ( 0.000 3.711 0.000) 3.711 10.591 ( 0.000 1.003 0.000) 1.003 10.945 ( 0.000 -4.615 0.000) 4.615 12.740 ( 0.000 1.165 0.000) 1.165 12.878 ( 0.000 -2.220 0.000) 2.220 13.006 ( 0.000 -3.267 0.000) 3.267 13.035 ( 0.000 -2.393 0.000) 2.393 ======================= Grid point 11 (8/60) ======================= q-point: ( 0.25 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.034 ( 8.622 17.430 0.000) 19.446 1.061 ( 7.264 18.410 0.000) 19.792 1.519 ( -3.471 12.423 0.000) 12.899 1.569 ( -10.202 6.818 0.000) 12.271 1.613 ( 0.789 9.863 0.000) 9.895 1.816 ( -1.309 -2.246 0.000) 2.599 1.969 ( 3.171 -4.425 0.000) 5.444 2.055 ( -1.107 -6.724 0.000) 6.815 2.553 ( 1.248 6.548 0.000) 6.666 2.605 ( -1.216 -0.245 0.000) 1.241 2.643 ( 0.855 -1.815 0.000) 2.007 2.678 ( -0.746 -3.362 0.000) 3.444 2.972 ( 5.707 -2.255 0.000) 6.136 3.198 ( 5.262 -6.529 0.000) 8.385 3.346 ( -6.122 5.850 0.000) 8.468 3.515 ( -5.121 1.473 0.000) 5.329 3.568 ( 0.320 15.279 0.000) 15.282 3.575 ( -1.811 4.830 0.000) 5.158 3.838 ( 3.147 13.095 0.000) 13.468 3.852 ( 2.612 6.229 0.000) 6.754 4.030 ( 6.000 11.217 0.000) 12.721 4.317 ( -9.054 -5.336 0.000) 10.510 4.369 ( -4.718 1.189 0.000) 4.865 4.499 ( -4.315 5.236 0.000) 6.785 4.547 ( 1.264 3.486 0.000) 3.708 4.767 ( -3.460 13.129 0.000) 13.577 4.868 ( 4.870 -4.265 0.000) 6.473 5.116 ( -7.981 -2.822 0.000) 8.465 5.185 ( 6.935 0.330 0.000) 6.943 5.415 ( 4.164 -7.305 0.000) 8.409 5.481 ( -1.068 -4.726 0.000) 4.845 5.508 ( 2.596 9.138 0.000) 9.500 5.642 ( -1.995 -3.099 0.000) 3.686 5.777 ( -0.727 -0.916 0.000) 1.170 5.785 ( 0.062 -2.652 0.000) 2.653 5.868 ( -4.191 -7.933 0.000) 8.972 5.965 ( 8.799 -5.617 0.000) 10.439 6.008 ( -0.275 2.509 0.000) 2.524 6.063 ( 3.186 -3.294 0.000) 4.583 6.154 ( 4.009 -5.223 0.000) 6.585 6.165 ( -1.484 9.715 0.000) 9.827 6.280 ( -2.172 -3.820 0.000) 4.394 6.463 ( 0.589 -3.184 0.000) 3.238 6.767 ( -3.702 -3.495 0.000) 5.091 6.966 ( 0.482 5.188 0.000) 5.210 7.095 ( -6.584 6.851 0.000) 9.502 7.546 ( 0.512 -6.159 0.000) 6.180 7.564 ( 0.137 -13.097 0.000) 13.098 8.397 ( 1.524 2.212 0.000) 2.687 8.424 ( 1.149 -0.459 0.000) 1.237 8.536 ( -1.660 -3.756 0.000) 4.107 8.582 ( -1.657 2.335 0.000) 2.863 8.632 ( -0.686 -6.318 0.000) 6.355 8.751 ( -1.490 5.073 0.000) 5.287 8.827 ( 1.097 0.244 0.000) 1.123 8.856 ( 0.474 -1.183 0.000) 1.275 8.875 ( 1.450 0.347 0.000) 1.491 8.928 ( 2.450 5.233 0.000) 5.778 9.139 ( 3.526 11.248 0.000) 11.788 9.474 ( -7.351 -1.752 0.000) 7.557 9.522 ( 2.886 -4.872 0.000) 5.663 9.680 ( -2.489 -0.859 0.000) 2.633 9.730 ( 1.542 -4.055 0.000) 4.338 9.815 ( -0.729 -7.393 0.000) 7.429 10.205 ( -0.164 16.298 0.000) 16.299 10.345 ( -7.697 9.276 0.000) 12.054 10.643 ( 4.569 -0.409 0.000) 4.588 10.895 ( -4.399 -4.213 0.000) 6.091 12.745 ( 1.491 1.540 0.000) 2.144 12.909 ( -5.102 -0.634 0.000) 5.142 13.004 ( 7.525 -6.759 0.000) 10.115 13.103 ( 2.416 -5.272 0.000) 5.800 ======================= Grid point 12 (9/60) ======================= q-point: (-0.50 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.239 ( -2.635 10.910 0.000) 11.224 1.239 ( 2.635 10.910 0.000) 11.224 1.336 ( -3.207 13.120 0.000) 13.507 1.336 ( 3.207 13.120 0.000) 13.507 1.751 ( -5.245 2.710 0.000) 5.904 1.751 ( 5.245 2.710 0.000) 5.904 2.019 ( -1.967 -5.776 0.000) 6.101 2.019 ( 1.967 -5.776 0.000) 6.101 2.580 ( -1.088 3.555 0.000) 3.718 2.580 ( 1.088 3.555 0.000) 3.718 2.659 ( -0.752 -3.039 0.000) 3.131 2.659 ( 0.752 -3.039 0.000) 3.131 3.149 ( -9.796 1.077 0.000) 9.855 3.149 ( 9.796 1.077 0.000) 9.855 3.354 ( -8.415 -3.945 0.000) 9.294 3.354 ( 8.415 -3.945 0.000) 9.294 3.570 ( -0.153 9.821 0.000) 9.822 3.570 ( 0.153 9.821 0.000) 9.822 3.907 ( -1.145 11.581 0.000) 11.638 3.907 ( 1.145 11.581 0.000) 11.638 4.129 ( -6.337 7.122 0.000) 9.533 4.129 ( 6.337 7.122 0.000) 9.533 4.367 ( -5.609 3.053 0.000) 6.386 4.367 ( 5.609 3.053 0.000) 6.386 4.661 ( -6.145 6.153 0.000) 8.696 4.661 ( 6.145 6.153 0.000) 8.696 4.972 ( -5.203 -2.435 0.000) 5.745 4.972 ( 5.203 -2.435 0.000) 5.745 5.333 ( -6.430 3.115 0.000) 7.145 5.333 ( 6.430 3.115 0.000) 7.145 5.539 ( -0.575 3.329 0.000) 3.378 5.539 ( 0.575 3.329 0.000) 3.378 5.688 ( -7.827 -11.315 0.000) 13.759 5.688 ( 7.827 -11.315 0.000) 13.759 5.807 ( -0.695 -8.332 0.000) 8.361 5.807 ( 0.695 -8.332 0.000) 8.361 6.010 ( -1.714 3.493 0.000) 3.891 6.010 ( 1.714 3.493 0.000) 3.891 6.173 ( -7.018 -2.145 0.000) 7.339 6.173 ( 7.018 -2.145 0.000) 7.339 6.203 ( -1.468 -3.517 0.000) 3.811 6.203 ( 1.468 -3.517 0.000) 3.811 6.597 ( -10.416 -2.286 0.000) 10.664 6.597 ( 10.416 -2.286 0.000) 10.664 6.989 ( -2.280 8.068 0.000) 8.384 6.989 ( 2.280 8.068 0.000) 8.384 7.560 ( -0.516 -10.967 0.000) 10.979 7.560 ( 0.516 -10.967 0.000) 10.979 8.444 ( -0.788 0.327 0.000) 0.853 8.444 ( 0.788 0.327 0.000) 0.853 8.510 ( -1.353 -1.291 0.000) 1.870 8.510 ( 1.353 -1.291 0.000) 1.870 8.688 ( -3.672 0.068 0.000) 3.673 8.688 ( 3.672 0.068 0.000) 3.673 8.833 ( -0.223 4.059 0.000) 4.065 8.833 ( 0.223 4.059 0.000) 4.065 8.945 ( -1.661 -0.347 0.000) 1.697 8.945 ( 1.661 -0.347 0.000) 1.697 9.281 ( -8.966 7.267 0.000) 11.541 9.281 ( 8.966 7.267 0.000) 11.541 9.601 ( -4.000 -3.345 0.000) 5.214 9.601 ( 4.000 -3.345 0.000) 5.214 9.779 ( -2.362 -5.084 0.000) 5.606 9.779 ( 2.362 -5.084 0.000) 5.606 10.229 ( -2.835 12.904 0.000) 13.212 10.229 ( 2.835 12.904 0.000) 13.212 10.770 ( -6.454 -2.805 0.000) 7.037 10.770 ( 6.454 -2.805 0.000) 7.037 12.807 ( -4.004 0.955 0.000) 4.116 12.807 ( 4.004 0.955 0.000) 4.116 13.112 ( -2.033 -7.506 0.000) 7.776 13.112 ( 2.033 -7.506 0.000) 7.776 ======================= Grid point 15 (10/60) ======================= q-point: ( 0.00 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.338 ( 0.000 17.093 0.000) 17.093 1.413 ( 0.000 17.838 0.000) 17.838 1.631 ( 0.000 -9.139 0.000) 9.139 1.700 ( 0.000 -4.601 0.000) 4.601 1.814 ( 0.000 2.300 0.000) 2.300 1.814 ( 0.000 0.359 0.000) 0.359 1.849 ( 0.000 2.141 0.000) 2.141 1.921 ( 0.000 -5.123 0.000) 5.123 2.586 ( 0.000 0.880 0.000) 0.880 2.622 ( 0.000 -1.621 0.000) 1.621 2.648 ( 0.000 2.710 0.000) 2.710 2.667 ( 0.000 0.214 0.000) 0.214 2.886 ( 0.000 2.023 0.000) 2.023 2.987 ( 0.000 -6.610 0.000) 6.610 3.550 ( 0.000 6.004 0.000) 6.004 3.626 ( 0.000 -1.364 0.000) 1.364 3.694 ( 0.000 5.039 0.000) 5.039 3.818 ( 0.000 -4.975 0.000) 4.975 4.013 ( 0.000 9.820 0.000) 9.820 4.016 ( 0.000 20.012 0.000) 20.012 4.207 ( 0.000 11.474 0.000) 11.474 4.281 ( 0.000 -6.299 0.000) 6.299 4.338 ( 0.000 -1.766 0.000) 1.766 4.487 ( 0.000 -10.856 0.000) 10.856 4.678 ( 0.000 0.437 0.000) 0.437 4.746 ( 0.000 -3.643 0.000) 3.643 5.004 ( 0.000 -5.800 0.000) 5.800 5.037 ( 0.000 -3.062 0.000) 3.062 5.125 ( 0.000 12.821 0.000) 12.821 5.260 ( 0.000 14.199 0.000) 14.199 5.505 ( 0.000 -18.086 0.000) 18.086 5.564 ( 0.000 -11.064 0.000) 11.064 5.694 ( 0.000 4.456 0.000) 4.456 5.708 ( 0.000 4.013 0.000) 4.013 5.761 ( 0.000 8.303 0.000) 8.303 5.820 ( 0.000 -5.744 0.000) 5.744 5.826 ( 0.000 -4.387 0.000) 4.387 5.891 ( 0.000 -2.888 0.000) 2.888 6.042 ( 0.000 0.888 0.000) 0.888 6.057 ( 0.000 0.598 0.000) 0.598 6.275 ( 0.000 2.176 0.000) 2.176 6.362 ( 0.000 -4.944 0.000) 4.944 6.439 ( 0.000 10.376 0.000) 10.376 6.654 ( 0.000 -9.607 0.000) 9.607 7.085 ( 0.000 7.559 0.000) 7.559 7.288 ( 0.000 -11.470 0.000) 11.470 7.314 ( 0.000 7.811 0.000) 7.811 7.460 ( 0.000 -5.468 0.000) 5.468 8.430 ( 0.000 2.275 0.000) 2.275 8.432 ( 0.000 1.318 0.000) 1.318 8.468 ( 0.000 -2.509 0.000) 2.509 8.505 ( 0.000 -4.374 0.000) 4.374 8.636 ( 0.000 0.527 0.000) 0.527 8.690 ( 0.000 -4.016 0.000) 4.016 8.816 ( 0.000 1.264 0.000) 1.264 8.846 ( 0.000 -1.108 0.000) 1.108 8.996 ( 0.000 12.656 0.000) 12.656 9.142 ( 0.000 10.797 0.000) 10.797 9.304 ( 0.000 -14.502 0.000) 14.502 9.346 ( 0.000 -8.163 0.000) 8.163 9.365 ( 0.000 12.031 0.000) 12.031 9.611 ( 0.000 -10.918 0.000) 10.918 9.678 ( 0.000 0.056 0.000) 0.056 9.693 ( 0.000 -1.301 0.000) 1.301 10.550 ( 0.000 3.238 0.000) 3.238 10.571 ( 0.000 14.719 0.000) 14.719 10.595 ( 0.000 -0.857 0.000) 0.857 10.814 ( 0.000 -8.223 0.000) 8.223 12.775 ( 0.000 2.084 0.000) 2.084 12.826 ( 0.000 -2.531 0.000) 2.531 12.958 ( 0.000 -0.754 0.000) 0.754 12.979 ( 0.000 -2.393 0.000) 2.393 ======================= Grid point 16 (11/60) ======================= q-point: ( 0.25 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.390 ( 4.413 15.326 0.000) 15.948 1.436 ( 2.337 16.031 0.000) 16.201 1.642 ( 0.618 -5.455 0.000) 5.490 1.691 ( -1.546 -3.823 0.000) 4.124 1.722 ( -4.559 5.749 0.000) 7.337 1.768 ( -5.954 2.753 0.000) 6.560 1.848 ( 0.712 -5.362 0.000) 5.409 1.898 ( -1.978 -7.404 0.000) 7.663 2.598 ( 0.869 1.116 0.000) 1.414 2.631 ( 0.671 -1.125 0.000) 1.310 2.643 ( -0.509 1.995 0.000) 2.059 2.655 ( -0.794 0.272 0.000) 0.839 2.967 ( 7.350 2.317 0.000) 7.707 3.061 ( 6.547 -5.937 0.000) 8.838 3.436 ( -10.248 3.206 0.000) 10.737 3.497 ( -9.658 -2.367 0.000) 9.943 3.716 ( 2.611 7.632 0.000) 8.067 3.861 ( 2.939 -4.799 0.000) 5.628 3.873 ( -5.241 12.161 0.000) 13.243 4.070 ( -4.558 -2.846 0.000) 5.374 4.273 ( 6.358 9.961 0.000) 11.817 4.293 ( 6.422 13.923 0.000) 15.333 4.406 ( 4.447 -1.454 0.000) 4.679 4.565 ( 1.278 -2.687 0.000) 2.976 4.699 ( 0.970 9.202 0.000) 9.253 4.814 ( 6.009 -1.548 0.000) 6.205 4.902 ( -7.179 -0.538 0.000) 7.200 5.012 ( -1.918 -12.381 0.000) 12.529 5.190 ( 5.561 4.832 0.000) 7.367 5.287 ( 2.488 11.168 0.000) 11.442 5.486 ( -1.931 -18.873 0.000) 18.972 5.515 ( -6.387 -1.347 0.000) 6.527 5.577 ( -0.691 -2.364 0.000) 2.463 5.672 ( -4.303 -7.036 0.000) 8.248 5.701 ( -4.731 6.764 0.000) 8.254 5.797 ( -7.314 -2.122 0.000) 7.615 5.911 ( 8.618 1.256 0.000) 8.709 5.974 ( 5.675 -3.884 0.000) 6.877 6.038 ( 0.037 1.496 0.000) 1.496 6.090 ( 1.786 -3.092 0.000) 3.571 6.296 ( 1.384 4.559 0.000) 4.764 6.394 ( 3.175 -3.861 0.000) 4.998 6.399 ( -3.170 10.873 0.000) 11.325 6.617 ( -3.553 -9.279 0.000) 9.936 7.102 ( 1.605 7.728 0.000) 7.893 7.262 ( -4.356 7.804 0.000) 8.938 7.301 ( 1.236 -11.007 0.000) 11.077 7.413 ( -3.430 -6.462 0.000) 7.315 8.434 ( 0.682 1.514 0.000) 1.661 8.436 ( 0.531 1.846 0.000) 1.921 8.472 ( -0.112 -2.254 0.000) 2.257 8.507 ( -0.640 -4.749 0.000) 4.792 8.642 ( 1.943 3.504 0.000) 4.006 8.737 ( 3.145 -5.149 0.000) 6.033 8.805 ( -3.104 0.611 0.000) 3.164 8.823 ( -0.200 -1.277 0.000) 1.292 9.029 ( 2.834 12.486 0.000) 12.803 9.135 ( -0.824 10.545 0.000) 10.577 9.307 ( -1.064 -1.463 0.000) 1.808 9.312 ( 0.288 -12.313 0.000) 12.316 9.447 ( 4.922 3.496 0.000) 6.037 9.626 ( 1.163 -9.614 0.000) 9.684 9.660 ( -3.105 -0.497 0.000) 3.145 9.669 ( -0.686 -1.247 0.000) 1.423 10.518 ( -1.945 6.452 0.000) 6.739 10.544 ( -2.115 13.933 0.000) 14.092 10.614 ( 1.950 -2.637 0.000) 3.280 10.773 ( -3.468 -7.707 0.000) 8.451 12.795 ( 1.977 3.232 0.000) 3.789 12.882 ( 4.030 -4.887 0.000) 6.334 12.917 ( -2.677 1.761 0.000) 3.204 12.990 ( -0.114 -4.856 0.000) 4.857 ======================= Grid point 17 (12/60) ======================= q-point: (-0.50 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.483 ( -1.287 11.328 0.000) 11.401 1.483 ( 1.287 11.328 0.000) 11.401 1.618 ( -0.331 12.474 0.000) 12.479 1.618 ( 0.331 12.474 0.000) 12.479 1.694 ( -0.100 -7.064 0.000) 7.065 1.694 ( 0.100 -7.064 0.000) 7.065 1.861 ( -0.957 -9.401 0.000) 9.449 1.861 ( 0.957 -9.401 0.000) 9.449 2.622 ( -1.222 1.413 0.000) 1.869 2.622 ( 1.222 1.413 0.000) 1.869 2.643 ( -0.449 -0.172 0.000) 0.480 2.643 ( 0.449 -0.172 0.000) 0.480 3.183 ( -11.667 2.496 0.000) 11.931 3.183 ( 11.667 2.496 0.000) 11.931 3.258 ( -10.994 -4.370 0.000) 11.830 3.258 ( 10.994 -4.370 0.000) 11.830 3.783 ( -3.335 9.290 0.000) 9.870 3.783 ( 3.335 9.290 0.000) 9.870 3.949 ( -5.153 -5.472 0.000) 7.517 3.949 ( 5.153 -5.472 0.000) 7.517 4.420 ( -0.031 13.985 0.000) 13.985 4.420 ( 0.031 13.985 0.000) 13.985 4.473 ( -5.345 5.249 0.000) 7.491 4.473 ( 5.345 5.249 0.000) 7.491 4.747 ( -5.296 4.579 0.000) 7.001 4.747 ( 5.296 4.579 0.000) 7.001 4.956 ( -5.064 -4.872 0.000) 7.027 4.956 ( 5.064 -4.872 0.000) 7.027 5.322 ( -3.976 -2.096 0.000) 4.495 5.322 ( 3.976 -2.096 0.000) 4.495 5.419 ( -2.090 -8.210 0.000) 8.472 5.419 ( 2.090 -8.210 0.000) 8.472 5.603 ( -3.178 1.807 0.000) 3.656 5.603 ( 3.178 1.807 0.000) 3.656 5.659 ( -3.444 -4.912 0.000) 5.999 5.659 ( 3.444 -4.912 0.000) 5.999 6.036 ( -1.429 0.420 0.000) 1.489 6.036 ( 1.429 0.420 0.000) 1.489 6.070 ( -3.895 -3.347 0.000) 5.136 6.070 ( 3.895 -3.347 0.000) 5.136 6.332 ( -2.384 8.931 0.000) 9.243 6.332 ( 2.384 8.931 0.000) 9.243 6.504 ( -6.140 -6.519 0.000) 8.956 6.504 ( 6.140 -6.519 0.000) 8.956 7.162 ( -3.952 8.174 0.000) 9.079 7.162 ( 3.952 8.174 0.000) 9.079 7.343 ( -2.647 -9.171 0.000) 9.545 7.343 ( 2.647 -9.171 0.000) 9.545 8.449 ( -0.329 0.607 0.000) 0.690 8.449 ( 0.329 0.607 0.000) 0.690 8.476 ( -1.395 -1.751 0.000) 2.239 8.476 ( 1.395 -1.751 0.000) 2.239 8.719 ( -4.305 2.919 0.000) 5.202 8.719 ( 4.305 2.919 0.000) 5.202 8.799 ( -2.168 -4.141 0.000) 4.675 8.799 ( 2.168 -4.141 0.000) 4.675 9.097 ( -2.758 10.916 0.000) 11.260 9.097 ( 2.758 10.916 0.000) 11.260 9.306 ( -0.598 -6.195 0.000) 6.224 9.306 ( 0.598 -6.195 0.000) 6.224 9.563 ( -5.382 1.722 0.000) 5.651 9.563 ( 5.382 1.722 0.000) 5.651 9.651 ( -1.005 -5.644 0.000) 5.733 9.651 ( 1.005 -5.644 0.000) 5.733 10.504 ( -0.919 11.183 0.000) 11.221 10.504 ( 0.919 11.183 0.000) 11.221 10.683 ( -4.169 -5.801 0.000) 7.144 10.683 ( 4.169 -5.801 0.000) 7.144 12.853 ( -3.021 3.563 0.000) 4.671 12.853 ( 3.021 3.563 0.000) 4.671 12.961 ( -2.642 -6.379 0.000) 6.905 12.961 ( 2.642 -6.379 0.000) 6.905 ======================= Grid point 35 (13/60) ======================= q-point: ( 0.00 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.468 ( 0.000 0.000 21.663) 21.663 0.491 ( 0.000 0.000 22.742) 22.742 0.727 ( 0.000 0.000 33.587) 33.587 1.507 ( 0.000 0.000 0.735) 0.735 1.691 ( 0.000 0.000 1.326) 1.326 1.831 ( 0.000 0.000 -2.393) 2.393 1.965 ( 0.000 0.000 0.331) 0.331 2.216 ( 0.000 0.000 2.931) 2.931 2.247 ( 0.000 0.000 -0.271) 0.271 2.569 ( 0.000 0.000 -0.847) 0.847 2.819 ( 0.000 0.000 1.919) 1.919 2.874 ( 0.000 0.000 0.009) 0.009 2.925 ( 0.000 0.000 -0.952) 0.952 3.027 ( 0.000 0.000 -3.682) 3.682 3.254 ( 0.000 0.000 0.726) 0.726 3.298 ( 0.000 0.000 -4.726) 4.726 3.328 ( 0.000 0.000 -4.203) 4.203 3.371 ( 0.000 0.000 1.040) 1.040 3.598 ( 0.000 0.000 4.628) 4.628 3.712 ( 0.000 0.000 1.342) 1.342 4.014 ( 0.000 0.000 -15.175) 15.175 4.076 ( 0.000 0.000 -1.865) 1.865 4.420 ( 0.000 0.000 1.732) 1.732 4.573 ( 0.000 0.000 2.249) 2.249 4.600 ( 0.000 0.000 -7.326) 7.326 4.750 ( 0.000 0.000 11.749) 11.749 4.841 ( 0.000 0.000 -1.476) 1.476 4.943 ( 0.000 0.000 0.918) 0.918 4.971 ( 0.000 0.000 -16.456) 16.456 5.443 ( 0.000 0.000 -0.893) 0.893 5.450 ( 0.000 0.000 -10.956) 10.956 5.610 ( 0.000 0.000 -9.609) 9.609 5.618 ( 0.000 0.000 10.327) 10.327 5.639 ( 0.000 0.000 -1.451) 1.451 5.924 ( 0.000 0.000 -1.887) 1.887 5.950 ( 0.000 0.000 -2.333) 2.333 5.981 ( 0.000 0.000 5.526) 5.526 6.023 ( 0.000 0.000 1.378) 1.378 6.065 ( 0.000 0.000 7.055) 7.055 6.093 ( 0.000 0.000 15.733) 15.733 6.388 ( 0.000 0.000 -5.684) 5.684 6.553 ( 0.000 0.000 0.901) 0.901 6.562 ( 0.000 0.000 1.603) 1.603 6.608 ( 0.000 0.000 -7.767) 7.767 6.904 ( 0.000 0.000 1.126) 1.126 7.373 ( 0.000 0.000 6.907) 6.907 7.581 ( 0.000 0.000 0.088) 0.088 7.879 ( 0.000 0.000 -7.892) 7.892 8.289 ( 0.000 0.000 1.251) 1.251 8.354 ( 0.000 0.000 -0.050) 0.050 8.488 ( 0.000 0.000 0.342) 0.342 8.510 ( 0.000 0.000 0.802) 0.802 8.516 ( 0.000 0.000 -1.205) 1.205 8.722 ( 0.000 0.000 -4.257) 4.257 8.723 ( 0.000 0.000 1.287) 1.287 8.770 ( 0.000 0.000 -4.498) 4.498 8.929 ( 0.000 0.000 1.463) 1.463 8.949 ( 0.000 0.000 -0.021) 0.021 8.959 ( 0.000 0.000 1.159) 1.159 9.002 ( 0.000 0.000 5.584) 5.584 9.681 ( 0.000 0.000 -0.273) 0.273 9.740 ( 0.000 0.000 1.329) 1.329 9.758 ( 0.000 0.000 -0.486) 0.486 9.793 ( 0.000 0.000 6.563) 6.563 9.927 ( 0.000 0.000 0.757) 0.757 10.399 ( 0.000 0.000 -0.985) 0.985 10.500 ( 0.000 0.000 -2.730) 2.730 10.573 ( 0.000 0.000 0.546) 0.546 11.760 ( 0.000 0.000 -6.919) 6.919 12.583 ( 0.000 0.000 -12.643) 12.643 13.088 ( 0.000 0.000 -0.811) 0.811 13.782 ( 0.000 0.000 -4.252) 4.252 ======================= Grid point 36 (14/60) ======================= q-point: ( 0.25 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.681 ( 15.932 0.000 13.721) 21.026 0.682 ( 15.002 0.000 15.051) 21.251 1.065 ( 23.056 0.000 18.356) 29.470 1.368 ( -11.600 0.000 2.657) 11.900 1.457 ( -14.091 0.000 2.097) 14.246 1.875 ( -6.136 0.000 0.791) 6.186 2.021 ( 7.124 0.000 -0.811) 7.170 2.224 ( -2.310 0.000 -0.076) 2.311 2.281 ( 5.059 0.000 1.672) 5.328 2.513 ( -4.382 0.000 -0.658) 4.431 2.834 ( 1.341 0.000 1.694) 2.161 2.918 ( -1.229 0.000 0.266) 1.257 2.928 ( 4.092 0.000 -0.031) 4.092 3.049 ( 0.620 0.000 -2.805) 2.873 3.275 ( 2.692 0.000 -0.018) 2.692 3.331 ( 1.208 0.000 -1.521) 1.943 3.386 ( 6.359 0.000 -6.149) 8.846 3.435 ( 2.645 0.000 -3.151) 4.114 3.573 ( -8.482 0.000 1.322) 8.584 3.586 ( 2.302 0.000 2.464) 3.372 3.897 ( -12.563 0.000 -0.119) 12.564 3.970 ( -4.937 0.000 -12.623) 13.554 4.349 ( -1.727 0.000 -0.520) 1.804 4.484 ( -4.247 0.000 4.415) 6.126 4.579 ( 1.159 0.000 3.461) 3.650 4.719 ( -2.815 0.000 10.953) 11.309 4.945 ( 3.472 0.000 -8.108) 8.820 4.994 ( 4.348 0.000 0.876) 4.435 5.029 ( 4.235 0.000 -10.325) 11.160 5.317 ( -9.409 0.000 -0.894) 9.452 5.425 ( -1.987 0.000 -11.179) 11.354 5.550 ( -3.905 0.000 5.907) 7.081 5.587 ( 0.563 0.000 -5.219) 5.250 5.657 ( -0.760 0.000 -4.721) 4.781 5.925 ( -2.405 0.000 1.659) 2.921 5.977 ( 2.443 0.000 -1.787) 3.027 5.991 ( 1.101 0.000 2.519) 2.749 6.084 ( 0.050 0.000 3.798) 3.798 6.192 ( 10.662 0.000 -3.031) 11.084 6.244 ( 8.431 0.000 4.824) 9.714 6.469 ( -1.938 0.000 -2.818) 3.420 6.493 ( 8.106 0.000 6.196) 10.203 6.564 ( -4.511 0.000 -4.493) 6.367 6.601 ( 4.702 0.000 1.994) 5.107 6.860 ( -4.011 0.000 1.877) 4.428 7.166 ( -14.533 0.000 10.383) 17.861 7.684 ( 6.191 0.000 -3.314) 7.022 7.867 ( -1.589 0.000 -7.803) 7.963 8.318 ( 2.178 0.000 0.014) 2.178 8.363 ( 0.546 0.000 -0.413) 0.685 8.505 ( 4.329 0.000 0.034) 4.329 8.523 ( 1.596 0.000 0.899) 1.832 8.526 ( 0.846 0.000 -1.050) 1.348 8.633 ( -3.724 0.000 -3.218) 4.921 8.787 ( -6.896 0.000 2.965) 7.507 8.819 ( -7.184 0.000 -2.630) 7.650 8.906 ( 5.724 0.000 -3.737) 6.836 8.927 ( 4.882 0.000 -0.775) 4.943 8.988 ( -0.062 0.000 3.159) 3.159 9.058 ( 1.214 0.000 2.659) 2.923 9.672 ( 1.566 0.000 2.015) 2.552 9.734 ( -0.123 0.000 0.709) 0.719 9.756 ( -0.360 0.000 0.714) 0.800 9.782 ( -1.272 0.000 5.159) 5.314 10.007 ( 4.016 0.000 -0.585) 4.058 10.184 ( -5.743 0.000 2.571) 6.292 10.627 ( 7.647 0.000 -1.545) 7.801 10.889 ( 3.447 0.000 -7.360) 8.127 12.219 ( 25.568 0.000 -33.837) 42.410 12.589 ( -0.004 0.000 -14.790) 14.790 13.122 ( 4.255 0.000 -1.144) 4.406 13.583 ( -13.460 0.000 0.635) 13.475 ======================= Grid point 37 (15/60) ======================= q-point: (-0.50 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.051 ( -16.952 0.000 6.354) 18.104 1.051 ( -16.542 0.000 6.575) 17.800 1.051 ( 16.739 0.000 6.416) 17.926 1.051 ( 16.755 0.000 6.514) 17.976 1.604 ( -18.501 0.000 7.026) 19.790 1.604 ( 18.501 0.000 7.026) 19.790 2.149 ( -4.535 0.000 -0.458) 4.558 2.149 ( 4.535 0.000 -0.458) 4.558 2.402 ( -5.559 0.000 0.106) 5.560 2.402 ( 5.559 0.000 0.106) 5.560 2.875 ( -2.290 0.000 1.325) 2.646 2.875 ( 2.290 0.000 1.325) 2.646 3.016 ( -3.382 0.000 -0.682) 3.450 3.016 ( 3.382 0.000 -0.682) 3.450 3.375 ( -6.194 0.000 0.143) 6.196 3.375 ( 6.194 0.000 0.143) 6.196 3.391 ( -3.830 0.000 -1.671) 4.179 3.391 ( 3.830 0.000 -1.671) 4.179 3.613 ( -11.414 0.000 -4.813) 12.387 3.613 ( 11.414 0.000 -4.813) 12.387 3.781 ( -11.468 0.000 -6.528) 13.196 3.781 ( 11.468 0.000 -6.528) 13.196 4.393 ( -4.041 0.000 4.151) 5.793 4.393 ( 4.041 0.000 4.151) 5.793 4.638 ( -3.937 0.000 7.412) 8.392 4.638 ( 3.937 0.000 7.412) 8.392 5.028 ( -3.564 0.000 -9.813) 10.440 5.028 ( 3.564 0.000 -9.813) 10.440 5.124 ( -7.532 0.000 -0.041) 7.532 5.124 ( 7.532 0.000 -0.041) 7.532 5.450 ( -4.571 0.000 -2.262) 5.100 5.450 ( 4.571 0.000 -2.262) 5.100 5.620 ( -2.052 0.000 -4.696) 5.125 5.620 ( 2.052 0.000 -4.696) 5.125 5.949 ( -3.596 0.000 -0.527) 3.634 5.949 ( 3.596 0.000 -0.527) 3.634 6.043 ( -3.158 0.000 -0.045) 3.158 6.043 ( 3.158 0.000 -0.045) 3.158 6.367 ( -4.495 0.000 -2.760) 5.274 6.367 ( 4.495 0.000 -2.760) 5.274 6.429 ( -6.475 0.000 -1.810) 6.723 6.429 ( 6.475 0.000 -1.810) 6.723 6.738 ( -6.767 0.000 2.756) 7.307 6.738 ( 6.767 0.000 2.756) 7.307 6.810 ( -17.064 0.000 12.894) 21.388 6.810 ( 17.064 0.000 12.894) 21.388 7.802 ( -4.328 0.000 -6.676) 7.956 7.802 ( 4.328 0.000 -6.676) 7.956 8.358 ( -1.192 0.000 -1.301) 1.765 8.358 ( 1.192 0.000 -1.301) 1.765 8.549 ( -1.075 0.000 -0.978) 1.453 8.549 ( 1.075 0.000 -0.978) 1.453 8.635 ( -5.522 0.000 1.787) 5.804 8.635 ( 5.522 0.000 1.787) 5.804 8.645 ( -7.853 0.000 -1.688) 8.033 8.645 ( 7.853 0.000 -1.688) 8.033 8.975 ( -0.905 0.000 3.061) 3.192 8.975 ( 0.905 0.000 3.061) 3.192 9.024 ( -4.086 0.000 -0.980) 4.202 9.024 ( 4.086 0.000 -0.980) 4.202 9.732 ( -3.085 0.000 3.180) 4.431 9.732 ( 3.085 0.000 3.180) 4.431 9.742 ( -0.746 0.000 1.062) 1.298 9.742 ( 0.746 0.000 1.062) 1.298 10.089 ( -3.723 0.000 0.590) 3.769 10.089 ( 3.723 0.000 0.590) 3.769 10.808 ( -7.704 0.000 -2.078) 7.979 10.808 ( 7.704 0.000 -2.078) 7.979 12.538 ( -6.126 0.000 -22.157) 22.988 12.538 ( 6.126 0.000 -22.157) 22.988 13.303 ( -11.537 0.000 -2.095) 11.725 13.303 ( 11.537 0.000 -2.095) 11.725 ======================= Grid point 40 (16/60) ======================= q-point: ( 0.00 0.14 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.588 ( 0.000 14.111 13.426) 19.478 0.692 ( 0.000 15.955 14.973) 21.881 1.084 ( 0.000 23.830 20.021) 31.124 1.589 ( 0.000 6.258 0.545) 6.281 1.706 ( 0.000 1.503 1.147) 1.891 1.828 ( 0.000 -0.207 -2.002) 2.013 1.913 ( 0.000 -2.145 0.830) 2.300 2.192 ( 0.000 -4.689 -0.292) 4.698 2.355 ( 0.000 9.040 1.794) 9.216 2.594 ( 0.000 1.931 -0.520) 2.000 2.736 ( 0.000 -5.113 0.256) 5.120 2.805 ( 0.000 -6.861 -0.309) 6.868 2.964 ( 0.000 2.514 0.630) 2.591 3.113 ( 0.000 2.683 -5.753) 6.348 3.289 ( 0.000 1.512 -1.039) 1.834 3.290 ( 0.000 6.066 0.743) 6.111 3.440 ( 0.000 8.832 -4.591) 9.954 3.449 ( 0.000 6.716 1.059) 6.799 3.658 ( 0.000 3.554 3.263) 4.825 3.743 ( 0.000 5.211 2.276) 5.686 3.902 ( 0.000 -3.803 3.496) 5.166 4.140 ( 0.000 6.255 -15.675) 16.877 4.430 ( 0.000 1.155 -0.125) 1.162 4.556 ( 0.000 -1.536 -5.445) 5.658 4.670 ( 0.000 2.960 -0.939) 3.106 4.731 ( 0.000 -1.476 6.308) 6.479 4.746 ( 0.000 -4.606 -2.897) 5.441 4.972 ( 0.000 -0.616 -9.093) 9.114 5.159 ( 0.000 14.286 1.518) 14.367 5.440 ( 0.000 -6.699 -4.600) 8.126 5.473 ( 0.000 0.475 -2.463) 2.509 5.477 ( 0.000 2.466 -2.023) 3.190 5.529 ( 0.000 -7.687 -9.492) 12.215 5.759 ( 0.000 4.841 2.773) 5.579 5.867 ( 0.000 -6.806 2.494) 7.248 5.936 ( 0.000 -1.057 2.052) 2.308 5.943 ( 0.000 -0.329 -0.532) 0.625 6.007 ( 0.000 1.252 3.508) 3.725 6.077 ( 0.000 -1.492 4.216) 4.472 6.139 ( 0.000 4.260 11.515) 12.277 6.304 ( 0.000 -7.595 -5.045) 9.118 6.452 ( 0.000 -2.933 6.395) 7.036 6.531 ( 0.000 -6.031 -6.669) 8.992 6.691 ( 0.000 9.653 1.672) 9.797 6.936 ( 0.000 2.371 2.706) 3.598 7.296 ( 0.000 -6.289 4.868) 7.953 7.568 ( 0.000 -1.188 -0.527) 1.300 7.755 ( 0.000 -9.698 -6.412) 11.626 8.326 ( 0.000 2.846 0.678) 2.925 8.427 ( 0.000 -1.266 -0.019) 1.266 8.489 ( 0.000 8.363 0.497) 8.378 8.622 ( 0.000 5.491 -2.490) 6.029 8.685 ( 0.000 0.871 1.001) 1.327 8.697 ( 0.000 1.314 -1.740) 2.180 8.809 ( 0.000 2.436 -1.338) 2.779 8.859 ( 0.000 -7.096 1.956) 7.361 8.874 ( 0.000 -3.264 0.213) 3.271 8.942 ( 0.000 -0.441 0.078) 0.448 8.972 ( 0.000 -1.246 2.909) 3.165 9.331 ( 0.000 19.383 -17.643) 26.211 9.658 ( 0.000 -2.425 -0.936) 2.599 9.732 ( 0.000 -0.685 1.770) 1.898 9.810 ( 0.000 1.449 5.219) 5.417 9.877 ( 0.000 9.363 -0.116) 9.364 9.926 ( 0.000 -1.792 -1.062) 2.083 10.409 ( 0.000 1.450 -0.744) 1.630 10.538 ( 0.000 1.144 -3.118) 3.321 10.751 ( 0.000 10.018 -13.734) 17.000 12.039 ( 0.000 20.584 -26.705) 33.717 12.604 ( 0.000 1.849 -11.365) 11.514 13.045 ( 0.000 -3.787 -1.957) 4.263 13.550 ( 0.000 -15.491 6.092) 16.646 ======================= Grid point 41 (17/60) ======================= q-point: ( 0.25 0.14 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.762 ( 13.842 10.079 9.731) 19.694 0.843 ( 12.138 11.993 11.770) 20.729 1.280 ( 12.609 15.747 12.005) 23.475 1.450 ( -11.567 6.556 2.658) 13.559 1.492 ( -10.212 4.218 3.306) 11.533 1.847 ( -3.381 -1.619 0.277) 3.758 2.010 ( 6.070 -1.021 -0.933) 6.225 2.172 ( -1.920 -4.292 -0.144) 4.704 2.394 ( 3.180 7.931 1.219) 8.631 2.560 ( -3.060 3.221 -0.403) 4.461 2.746 ( 1.038 -5.622 0.562) 5.745 2.801 ( -0.544 -7.044 0.010) 7.065 3.004 ( 3.367 2.805 1.075) 4.512 3.137 ( 0.891 3.988 -4.209) 5.867 3.286 ( 1.181 3.252 -0.252) 3.469 3.366 ( 4.026 1.653 -1.286) 4.538 3.411 ( 0.281 5.733 -1.513) 5.936 3.521 ( 1.432 2.917 -1.661) 3.649 3.569 ( -4.895 4.917 -0.816) 6.986 3.706 ( 1.555 8.586 1.876) 8.925 3.902 ( -5.315 2.865 0.878) 6.102 4.094 ( -5.483 8.444 -12.697) 16.204 4.336 ( -3.708 -0.230 -2.563) 4.514 4.454 ( -3.850 -1.732 2.520) 4.916 4.586 ( -0.610 -0.311 1.672) 1.807 4.695 ( -1.902 -0.998 7.335) 7.643 4.921 ( 4.922 -2.205 -3.998) 6.713 5.036 ( 5.747 1.783 -6.599) 8.931 5.142 ( -1.469 9.542 0.213) 9.657 5.285 ( -7.137 -4.278 -4.081) 9.268 5.437 ( -4.442 2.543 -7.848) 9.370 5.461 ( -1.709 -0.755 -2.132) 2.835 5.622 ( 4.747 -2.520 -5.721) 7.850 5.753 ( -0.486 5.334 -1.845) 5.665 5.933 ( 0.311 -0.858 4.574) 4.664 5.951 ( 3.813 -7.973 0.442) 8.849 5.970 ( -1.185 1.061 -2.563) 3.016 6.011 ( -1.420 0.668 1.322) 2.052 6.149 ( 5.702 -5.749 2.187) 8.387 6.178 ( 7.051 -2.117 4.769) 8.771 6.383 ( 6.325 -8.583 5.022) 11.786 6.416 ( -2.259 -2.608 1.455) 3.744 6.505 ( -0.893 -2.928 -2.637) 4.040 6.745 ( 3.544 7.708 2.935) 8.976 6.907 ( -2.394 3.970 2.956) 5.498 7.131 ( -12.753 -2.277 8.253) 15.360 7.627 ( 3.983 -4.861 -3.565) 7.226 7.748 ( -0.866 -9.357 -6.545) 11.452 8.348 ( 2.285 2.278 0.290) 3.240 8.422 ( -0.077 1.628 -0.427) 1.685 8.512 ( 0.844 3.021 -0.351) 3.156 8.611 ( -3.001 -1.876 -0.832) 3.636 8.661 ( -0.358 5.877 -0.736) 5.934 8.667 ( -0.100 6.592 -0.208) 6.596 8.755 ( -3.618 0.090 1.848) 4.063 8.876 ( -4.103 1.062 0.532) 4.272 8.894 ( 5.154 -0.264 -2.170) 5.599 8.953 ( 2.286 -0.851 1.604) 2.919 9.004 ( 1.849 -3.988 1.906) 4.791 9.211 ( -8.462 19.301 -7.986) 22.537 9.639 ( 1.015 -2.882 1.705) 3.499 9.731 ( -0.622 -0.528 2.074) 2.229 9.800 ( -0.848 1.430 3.127) 3.542 9.832 ( -2.112 5.072 -0.279) 5.501 9.997 ( 3.993 0.125 0.109) 3.997 10.203 ( -7.721 2.832 1.342) 8.333 10.626 ( 6.843 -0.137 -1.812) 7.080 10.882 ( 0.767 -1.040 -6.443) 6.571 12.336 ( 17.075 8.831 -31.470) 36.877 12.611 ( 0.136 1.988 -13.664) 13.809 13.074 ( 3.715 -4.287 -1.961) 6.002 13.443 ( -8.511 -10.790 3.126) 14.094 ======================= Grid point 42 (18/60) ======================= q-point: (-0.50 0.14 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.092 ( -10.399 5.477 4.750) 12.677 1.092 ( 10.399 5.477 4.750) 12.677 1.168 ( -9.120 8.663 6.841) 14.318 1.168 ( 9.120 8.663 6.841) 14.318 1.671 ( -12.853 5.397 4.501) 14.649 1.671 ( 12.853 5.397 4.501) 14.649 2.112 ( -3.508 -3.177 -0.350) 4.746 2.112 ( 3.508 -3.177 -0.350) 4.746 2.477 ( -4.121 5.583 0.281) 6.945 2.477 ( 4.121 5.583 0.281) 6.945 2.777 ( -1.515 -6.513 0.520) 6.707 2.777 ( 1.515 -6.513 0.520) 6.707 3.094 ( -4.187 4.664 -0.091) 6.269 3.094 ( 4.187 4.664 -0.091) 6.269 3.366 ( -5.197 0.840 -0.153) 5.266 3.366 ( 5.197 0.840 -0.153) 5.266 3.437 ( -0.708 1.705 -2.188) 2.863 3.437 ( 0.708 1.705 -2.188) 2.863 3.654 ( -8.126 6.492 -3.086) 10.849 3.654 ( 8.126 6.492 -3.086) 10.849 3.909 ( -9.741 9.830 -5.064) 14.737 3.909 ( 9.741 9.830 -5.064) 14.737 4.371 ( -3.940 -1.594 2.196) 4.784 4.371 ( 3.940 -1.594 2.196) 4.784 4.628 ( -3.590 -0.228 5.236) 6.352 4.628 ( 3.590 -0.228 5.236) 6.352 5.023 ( -4.756 -0.896 -3.998) 6.278 5.023 ( 4.756 -0.896 -3.998) 6.278 5.189 ( -3.880 4.728 -3.059) 6.838 5.189 ( 3.880 4.728 -3.059) 6.838 5.397 ( -2.672 -1.577 -5.483) 6.300 5.397 ( 2.672 -1.577 -5.483) 6.300 5.712 ( -3.205 4.854 -3.672) 6.878 5.712 ( 3.205 4.854 -3.672) 6.878 5.930 ( -2.247 -1.310 -0.995) 2.785 5.930 ( 2.247 -1.310 -0.995) 2.785 5.998 ( -0.747 -4.258 -0.215) 4.329 5.998 ( 0.747 -4.258 -0.215) 4.329 6.274 ( -2.560 -7.313 -0.820) 7.792 6.274 ( 2.560 -7.313 -0.820) 7.792 6.371 ( -1.607 -3.772 1.861) 4.502 6.371 ( 1.607 -3.772 1.861) 4.502 6.716 ( -12.146 -2.957 7.017) 14.336 6.716 ( 12.146 -2.957 7.017) 14.336 6.884 ( -4.590 7.145 6.581) 10.743 6.884 ( 4.590 7.145 6.581) 10.743 7.707 ( -2.964 -8.006 -6.214) 10.559 7.707 ( 2.964 -8.006 -6.214) 10.559 8.407 ( -2.095 2.534 -0.888) 3.406 8.407 ( 2.095 2.534 -0.888) 3.406 8.532 ( -2.390 -1.063 -0.332) 2.637 8.532 ( 2.390 -1.063 -0.332) 2.637 8.664 ( -1.034 3.997 -0.345) 4.143 8.664 ( 1.034 3.997 -0.345) 4.143 8.778 ( -4.427 4.232 2.328) 6.552 8.778 ( 4.427 4.232 2.328) 6.552 8.979 ( -1.767 -0.007 -1.205) 2.139 8.979 ( 1.767 -0.007 -1.205) 2.139 9.054 ( -4.848 6.712 -0.019) 8.279 9.054 ( 4.848 6.712 -0.019) 8.279 9.693 ( -2.821 -2.157 2.477) 4.330 9.693 ( 2.821 -2.157 2.477) 4.330 9.796 ( -0.919 2.764 0.651) 2.985 9.796 ( 0.919 2.764 0.651) 2.985 10.085 ( -4.219 0.826 0.792) 4.372 10.085 ( 4.219 0.826 0.792) 4.372 10.792 ( -7.215 -1.503 -2.158) 7.680 10.792 ( 7.215 -1.503 -2.158) 7.680 12.568 ( -5.040 2.580 -19.882) 20.672 12.568 ( 5.040 2.580 -19.882) 20.672 13.233 ( -9.778 -6.098 -2.302) 11.751 13.233 ( 9.778 -6.098 -2.302) 11.751 ======================= Grid point 45 (19/60) ======================= q-point: ( 0.00 0.29 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.962 ( 0.000 18.875 4.481) 19.400 1.074 ( 0.000 18.637 7.674) 20.155 1.546 ( 0.000 17.089 7.843) 18.803 1.693 ( 0.000 1.934 -0.248) 1.950 1.758 ( 0.000 3.121 1.055) 3.295 1.822 ( 0.000 0.013 -0.458) 0.458 1.889 ( 0.000 -1.410 0.130) 1.416 2.064 ( 0.000 -7.066 -0.106) 7.066 2.510 ( 0.000 4.125 -1.238) 4.307 2.619 ( 0.000 -0.247 -0.716) 0.757 2.653 ( 0.000 -0.979 2.063) 2.284 2.707 ( 0.000 -1.512 1.445) 2.092 2.937 ( 0.000 -2.986 2.580) 3.946 3.075 ( 0.000 -4.499 -4.703) 6.508 3.409 ( 0.000 7.995 1.229) 8.089 3.547 ( 0.000 12.358 -1.415) 12.438 3.599 ( 0.000 3.778 -2.132) 4.338 3.611 ( 0.000 10.596 1.537) 10.706 3.771 ( 0.000 9.669 -1.844) 9.844 3.893 ( 0.000 1.210 3.226) 3.445 3.960 ( 0.000 13.376 4.231) 14.029 4.196 ( 0.000 -0.740 -10.610) 10.636 4.462 ( 0.000 0.826 -3.968) 4.054 4.530 ( 0.000 -2.391 -1.203) 2.676 4.665 ( 0.000 -2.660 -4.747) 5.441 4.703 ( 0.000 -0.129 -0.331) 0.355 4.784 ( 0.000 6.338 -8.678) 10.746 4.982 ( 0.000 5.396 3.369) 6.361 5.221 ( 0.000 -14.956 -7.707) 16.825 5.258 ( 0.000 -8.751 -3.173) 9.309 5.493 ( 0.000 11.256 0.998) 11.300 5.543 ( 0.000 4.560 -7.898) 9.120 5.580 ( 0.000 5.756 -0.324) 5.765 5.727 ( 0.000 -6.317 -0.149) 6.319 5.853 ( 0.000 2.296 0.593) 2.371 5.919 ( 0.000 -4.453 -1.948) 4.861 5.929 ( 0.000 -0.174 2.299) 2.305 5.972 ( 0.000 -7.507 9.125) 11.816 6.024 ( 0.000 0.830 2.401) 2.540 6.106 ( 0.000 -7.898 -1.681) 8.075 6.238 ( 0.000 3.297 3.726) 4.975 6.407 ( 0.000 -4.776 -5.866) 7.564 6.430 ( 0.000 1.442 8.745) 8.863 6.828 ( 0.000 -0.283 2.945) 2.958 7.021 ( 0.000 5.475 4.999) 7.413 7.194 ( 0.000 0.086 1.094) 1.097 7.526 ( 0.000 -2.934 -1.689) 3.385 7.528 ( 0.000 -10.693 -2.535) 10.989 8.386 ( 0.000 1.319 -0.359) 1.367 8.419 ( 0.000 1.623 1.056) 1.936 8.544 ( 0.000 -3.387 -0.409) 3.412 8.592 ( 0.000 -1.088 0.759) 1.327 8.700 ( 0.000 -7.174 1.555) 7.341 8.764 ( 0.000 5.893 -0.377) 5.905 8.788 ( 0.000 -4.567 0.443) 4.588 8.825 ( 0.000 -0.024 1.749) 1.749 8.905 ( 0.000 12.391 0.822) 12.418 8.920 ( 0.000 -1.268 1.020) 1.627 9.100 ( 0.000 11.971 -0.157) 11.972 9.460 ( 0.000 -1.406 -2.502) 2.870 9.550 ( 0.000 -8.220 -0.793) 8.258 9.716 ( 0.000 -0.687 2.566) 2.657 9.800 ( 0.000 -2.199 6.028) 6.416 9.823 ( 0.000 -7.494 0.349) 7.502 10.145 ( 0.000 14.661 -5.798) 15.766 10.477 ( 0.000 4.770 0.305) 4.779 10.556 ( 0.000 0.363 -3.922) 3.939 10.831 ( 0.000 -0.942 -8.850) 8.900 12.407 ( 0.000 12.851 -26.363) 29.328 12.658 ( 0.000 3.180 -8.161) 8.759 12.941 ( 0.000 -5.476 -5.237) 7.577 13.244 ( 0.000 -12.945 4.647) 13.754 ======================= Grid point 46 (20/60) ======================= q-point: ( 0.25 0.29 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.057 ( 8.253 16.009 4.010) 18.452 1.149 ( 6.536 15.601 6.947) 18.286 1.553 ( -7.426 8.935 2.597) 11.905 1.595 ( -9.380 6.350 2.208) 11.540 1.657 ( 3.515 8.893 4.021) 10.373 1.813 ( -1.372 -2.322 -0.328) 2.717 1.964 ( 3.441 -3.643 -0.347) 5.024 2.055 ( -0.949 -6.552 -0.035) 6.621 2.535 ( 1.979 3.949 -0.900) 4.508 2.614 ( -0.815 1.574 0.437) 1.826 2.655 ( 0.290 -1.902 0.997) 2.167 2.690 ( -1.197 -2.262 0.997) 2.747 2.993 ( 5.284 -2.028 2.104) 6.038 3.132 ( 4.837 -3.414 -4.529) 7.454 3.386 ( -5.590 4.004 2.140) 7.202 3.497 ( -4.384 1.852 -1.678) 5.046 3.553 ( -1.012 7.040 -2.308) 7.477 3.577 ( -2.082 11.482 0.406) 11.676 3.797 ( 3.529 14.090 -1.745) 14.630 3.885 ( 0.982 6.370 1.667) 6.657 4.070 ( 5.105 11.625 2.888) 13.021 4.198 ( -1.528 0.703 -7.040) 7.238 4.395 ( -9.979 6.834 -5.170) 13.154 4.421 ( -2.917 -1.659 -0.610) 3.411 4.564 ( 2.099 -0.406 0.345) 2.166 4.727 ( -0.406 1.358 -4.361) 4.585 4.901 ( 2.147 2.862 3.092) 4.729 5.050 ( 8.651 -1.151 -7.213) 11.322 5.139 ( -4.211 -4.291 -2.503) 6.513 5.369 ( -4.537 4.871 -4.855) 8.239 5.442 ( 4.962 -6.894 -1.740) 8.670 5.515 ( -5.607 3.823 -5.335) 8.633 5.548 ( 1.851 3.715 -2.234) 4.714 5.759 ( 0.777 -7.121 -1.514) 7.322 5.776 ( -0.062 -4.621 -0.690) 4.673 5.914 ( -3.637 -8.067 1.635) 8.999 5.952 ( 0.307 1.080 -1.225) 1.662 6.050 ( 3.323 -2.582 0.380) 4.225 6.090 ( -3.937 1.558 -3.183) 5.297 6.108 ( 5.008 -3.255 7.755) 9.788 6.202 ( 3.283 -2.544 2.945) 5.092 6.380 ( -0.618 -0.929 5.191) 5.310 6.469 ( 2.837 -0.455 2.358) 3.717 6.807 ( -3.162 -3.411 3.866) 6.048 7.025 ( 0.558 6.530 5.125) 8.319 7.138 ( -4.651 4.389 3.353) 7.220 7.505 ( -0.403 -6.510 -3.240) 7.283 7.531 ( -0.512 -9.362 -2.762) 9.775 8.401 ( 0.930 2.390 0.442) 2.602 8.423 ( 1.675 -0.169 -0.034) 1.684 8.533 ( -1.945 -3.599 -0.250) 4.099 8.577 ( -1.227 2.303 -0.224) 2.619 8.667 ( -0.437 -5.746 2.813) 6.412 8.753 ( -1.396 4.427 0.024) 4.642 8.840 ( 1.279 -0.072 1.251) 1.791 8.871 ( -0.391 -0.549 0.974) 1.184 8.883 ( 2.363 -0.116 0.651) 2.454 8.929 ( 1.719 5.983 0.526) 6.247 9.132 ( 3.542 12.088 -0.279) 12.600 9.437 ( -4.678 2.530 -2.265) 5.780 9.543 ( 1.799 -6.324 0.938) 6.641 9.713 ( -0.992 -1.243 2.038) 2.585 9.767 ( -1.856 -4.252 3.789) 5.991 9.814 ( -1.030 -6.282 0.099) 6.366 10.158 ( 1.434 13.439 -3.943) 14.079 10.344 ( -7.807 9.453 -0.501) 12.271 10.616 ( 4.969 -0.926 -2.708) 5.734 10.834 ( -1.720 -3.468 -4.985) 6.311 12.517 ( 7.216 7.524 -22.718) 24.996 12.670 ( 0.376 3.542 -10.971) 11.535 12.955 ( 2.455 -6.304 -4.447) 8.095 13.198 ( -4.230 -11.443 1.314) 12.270 ======================= Grid point 47 (21/60) ======================= q-point: (-0.50 0.29 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.264 ( -5.793 10.063 2.748) 11.932 1.264 ( 5.793 10.063 2.748) 11.932 1.393 ( -4.406 11.839 5.140) 13.638 1.393 ( 4.406 11.839 5.140) 13.638 1.762 ( -3.706 1.223 0.776) 3.979 1.762 ( 3.706 1.223 0.776) 3.979 2.021 ( -2.071 -5.397 0.147) 5.783 2.021 ( 2.071 -5.397 0.147) 5.783 2.581 ( -2.013 3.466 0.202) 4.014 2.581 ( 2.013 3.466 0.202) 4.014 2.667 ( -0.786 -2.818 0.635) 2.994 2.667 ( 0.786 -2.818 0.635) 2.994 3.151 ( -7.549 1.153 0.380) 7.646 3.151 ( 7.549 1.153 0.380) 7.646 3.337 ( -7.435 -3.923 -1.695) 8.576 3.337 ( 7.435 -3.923 -1.695) 8.576 3.559 ( -0.643 9.941 -1.321) 10.049 3.559 ( 0.643 9.941 -1.321) 10.049 3.892 ( -2.746 12.439 -0.818) 12.764 3.892 ( 2.746 12.439 -0.818) 12.764 4.114 ( -3.284 8.807 -1.777) 9.566 4.114 ( 3.284 8.807 -1.777) 9.566 4.356 ( -4.109 1.632 -0.924) 4.516 4.356 ( 4.109 1.632 -0.924) 4.516 4.654 ( -5.245 2.403 -0.205) 5.772 4.654 ( 5.245 2.403 -0.205) 5.772 4.997 ( -5.965 -0.746 1.708) 6.249 4.997 ( 5.965 -0.746 1.708) 6.249 5.260 ( -6.171 1.377 -8.095) 10.272 5.260 ( 6.171 1.377 -8.095) 10.272 5.429 ( -0.470 3.574 -4.856) 6.048 5.429 ( 0.470 3.574 -4.856) 6.048 5.706 ( -6.919 -6.302 -1.515) 9.480 5.706 ( 6.919 -6.302 -1.515) 9.480 5.823 ( -3.009 -10.628 0.276) 11.050 5.823 ( 3.009 -10.628 0.276) 11.050 5.957 ( -2.176 2.391 -3.619) 4.852 5.957 ( 2.176 2.391 -3.619) 4.852 6.149 ( -2.053 -3.642 -0.339) 4.195 6.149 ( 2.053 -3.642 -0.339) 4.195 6.313 ( -5.170 -0.251 7.831) 9.387 6.313 ( 5.170 -0.251 7.831) 9.387 6.645 ( -10.795 -3.916 4.390) 12.294 6.645 ( 10.795 -3.916 4.390) 12.294 7.052 ( -2.299 7.946 5.375) 9.865 7.052 ( 2.299 7.946 5.375) 9.865 7.514 ( -0.868 -8.952 -3.840) 9.779 7.514 ( 0.868 -8.952 -3.840) 9.779 8.435 ( -1.727 0.464 -0.561) 1.874 8.435 ( 1.727 0.464 -0.561) 1.874 8.528 ( -2.568 -0.004 1.324) 2.889 8.528 ( 2.568 -0.004 1.324) 2.889 8.698 ( -2.728 -0.801 0.568) 2.899 8.698 ( 2.728 -0.801 0.568) 2.899 8.850 ( -0.808 4.015 1.670) 4.423 8.850 ( 0.808 4.015 1.670) 4.423 8.944 ( -1.443 -0.282 -0.078) 1.473 8.944 ( 1.443 -0.282 -0.078) 1.473 9.272 ( -8.488 8.738 -0.421) 12.190 9.272 ( 8.488 8.738 -0.421) 12.190 9.630 ( -5.039 -3.879 2.151) 6.713 9.630 ( 5.039 -3.879 2.151) 6.713 9.779 ( -1.858 -4.817 0.125) 5.165 9.779 ( 1.858 -4.817 0.125) 5.165 10.216 ( -4.030 11.401 -1.235) 12.155 10.216 ( 4.030 11.401 -1.235) 12.155 10.744 ( -5.862 -3.061 -2.511) 7.074 10.744 ( 5.862 -3.061 -2.511) 7.074 12.637 ( -3.554 3.856 -15.094) 15.979 12.637 ( 3.554 3.856 -15.094) 15.979 13.070 ( -6.861 -8.564 -3.761) 11.600 13.070 ( 6.861 -8.564 -3.761) 11.600 ======================= Grid point 50 (22/60) ======================= q-point: ( 0.00 0.43 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.345 ( 0.000 16.338 1.351) 16.394 1.450 ( 0.000 15.894 3.272) 16.227 1.626 ( 0.000 -8.830 -0.221) 8.833 1.709 ( 0.000 -5.642 0.618) 5.675 1.818 ( 0.000 1.902 0.614) 1.999 1.823 ( 0.000 2.441 0.936) 2.614 1.871 ( 0.000 0.872 1.596) 1.818 1.924 ( 0.000 -4.934 0.346) 4.946 2.553 ( 0.000 1.830 -1.854) 2.605 2.596 ( 0.000 -1.701 -1.489) 2.261 2.687 ( 0.000 1.979 2.716) 3.360 2.704 ( 0.000 0.122 2.620) 2.623 2.908 ( 0.000 0.939 2.035) 2.241 2.972 ( 0.000 -4.515 -1.100) 4.647 3.563 ( 0.000 4.831 1.086) 4.952 3.613 ( 0.000 -0.602 -1.367) 1.494 3.676 ( 0.000 5.712 -1.560) 5.921 3.819 ( 0.000 -5.020 0.469) 5.042 4.007 ( 0.000 10.613 -1.142) 10.674 4.040 ( 0.000 18.720 1.031) 18.749 4.176 ( 0.000 -1.651 -5.914) 6.140 4.250 ( 0.000 12.214 4.022) 12.859 4.395 ( 0.000 -8.731 -7.346) 11.410 4.430 ( 0.000 -5.657 5.009) 7.556 4.622 ( 0.000 -3.109 -5.240) 6.092 4.638 ( 0.000 -5.354 -9.362) 10.785 4.952 ( 0.000 -4.882 -4.594) 6.704 4.974 ( 0.000 4.918 -3.608) 6.099 5.095 ( 0.000 5.847 -3.915) 7.036 5.273 ( 0.000 14.461 1.530) 14.542 5.470 ( 0.000 -17.759 -3.330) 18.069 5.567 ( 0.000 -12.639 -0.040) 12.639 5.660 ( 0.000 6.378 -5.762) 8.596 5.666 ( 0.000 6.355 -2.160) 6.712 5.781 ( 0.000 -1.877 0.197) 1.888 5.794 ( 0.000 -5.342 -2.313) 5.821 5.931 ( 0.000 1.309 8.133) 8.238 5.969 ( 0.000 1.022 5.298) 5.396 6.015 ( 0.000 -0.780 -1.350) 1.559 6.027 ( 0.000 -1.089 0.970) 1.459 6.270 ( 0.000 1.567 0.177) 1.577 6.327 ( 0.000 -3.224 -3.204) 4.545 6.530 ( 0.000 6.905 7.383) 10.108 6.698 ( 0.000 -8.516 4.672) 9.714 7.155 ( 0.000 6.881 5.477) 8.795 7.289 ( 0.000 2.563 -1.935) 3.212 7.331 ( 0.000 -4.151 3.285) 5.294 7.438 ( 0.000 -5.320 -2.042) 5.698 8.411 ( 0.000 1.963 -0.867) 2.146 8.465 ( 0.000 2.225 2.243) 3.159 8.467 ( 0.000 -3.147 -0.108) 3.149 8.535 ( 0.000 -4.407 2.596) 5.115 8.623 ( 0.000 0.988 -0.729) 1.228 8.689 ( 0.000 -4.386 0.218) 4.391 8.838 ( 0.000 1.149 1.665) 2.023 8.865 ( 0.000 -0.773 1.457) 1.650 8.999 ( 0.000 12.501 0.139) 12.502 9.160 ( 0.000 11.058 1.753) 11.196 9.300 ( 0.000 -12.558 -0.282) 12.561 9.361 ( 0.000 -7.288 1.549) 7.451 9.373 ( 0.000 10.774 0.958) 10.816 9.616 ( 0.000 -10.647 0.870) 10.683 9.720 ( 0.000 0.397 3.460) 3.483 9.748 ( 0.000 -2.112 4.796) 5.241 10.427 ( 0.000 9.788 -9.048) 13.330 10.541 ( 0.000 -2.146 -5.876) 6.256 10.601 ( 0.000 7.018 0.410) 7.030 10.754 ( 0.000 -5.978 -4.500) 7.483 12.612 ( 0.000 7.091 -15.589) 17.126 12.710 ( 0.000 -0.651 -5.923) 5.959 12.864 ( 0.000 0.957 -8.654) 8.707 12.999 ( 0.000 -9.780 -1.860) 9.955 ======================= Grid point 51 (23/60) ======================= q-point: ( 0.25 0.43 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.394 ( 4.202 14.703 1.124) 15.333 1.472 ( 1.990 13.965 2.963) 14.414 1.640 ( 1.067 -6.109 -0.067) 6.202 1.697 ( -1.250 -4.208 0.528) 4.421 1.737 ( -4.725 5.767 1.453) 7.595 1.776 ( -5.334 3.120 0.910) 6.246 1.866 ( 0.183 -4.881 1.525) 5.117 1.904 ( -1.710 -7.008 0.620) 7.241 2.578 ( 1.968 1.800 -1.202) 2.925 2.615 ( 1.466 -1.233 -0.771) 2.065 2.671 ( -1.449 1.655 2.054) 3.010 2.685 ( -1.521 0.234 1.990) 2.516 2.980 ( 6.693 1.308 1.270) 6.937 3.043 ( 6.368 -4.125 -1.264) 7.692 3.442 ( -10.676 2.047 0.205) 10.873 3.487 ( -9.839 -1.986 -1.043) 10.092 3.700 ( 3.059 8.204 -1.312) 8.854 3.841 ( 0.414 1.428 -0.492) 1.566 3.906 ( -3.130 5.198 1.069) 6.162 4.069 ( -4.092 0.269 -0.283) 4.110 4.209 ( 5.497 7.732 -4.166) 10.361 4.333 ( 5.546 9.122 -0.346) 10.681 4.385 ( 4.898 0.199 -0.032) 4.902 4.526 ( -1.905 -0.266 -3.592) 4.074 4.640 ( 4.946 6.672 -4.872) 9.629 4.737 ( 4.558 1.392 -4.360) 6.460 4.868 ( -2.685 -4.967 -3.662) 6.730 4.995 ( 2.022 -7.053 -1.218) 7.438 5.160 ( 2.659 5.508 -3.936) 7.273 5.317 ( 4.048 8.344 1.260) 9.360 5.466 ( -0.334 -14.364 -2.534) 14.589 5.514 ( -6.148 4.242 -0.622) 7.495 5.548 ( -2.553 -7.704 -0.203) 8.119 5.636 ( -6.820 -6.342 -3.504) 9.950 5.669 ( -4.251 4.151 -4.690) 7.570 5.754 ( -5.369 -3.579 -1.767) 6.690 5.955 ( 1.652 0.689 -0.804) 1.962 6.010 ( 3.029 -2.837 3.502) 5.430 6.053 ( 0.610 -0.048 3.201) 3.259 6.073 ( 2.320 -1.517 -0.003) 2.772 6.283 ( 2.909 5.238 -0.059) 5.992 6.366 ( 4.210 -1.901 0.109) 4.621 6.507 ( -2.257 5.040 6.909) 8.845 6.661 ( -3.727 -8.261 4.613) 10.169 7.168 ( 1.226 6.845 5.260) 8.719 7.268 ( -2.108 5.709 0.068) 6.086 7.329 ( 0.209 -7.172 2.582) 7.626 7.400 ( -2.765 -5.386 -1.220) 6.176 8.436 ( 1.940 1.231 0.154) 2.303 8.445 ( -0.264 1.820 0.895) 2.046 8.477 ( -0.158 -1.224 0.613) 1.378 8.537 ( -0.799 -5.150 2.635) 5.840 8.637 ( 2.328 3.424 -0.225) 4.147 8.735 ( 3.390 -5.526 0.129) 6.484 8.815 ( -3.622 1.191 0.722) 3.880 8.841 ( -0.669 -1.475 1.392) 2.136 9.034 ( 3.017 12.308 0.326) 12.676 9.153 ( -0.949 11.194 1.741) 11.369 9.304 ( 0.362 -7.287 0.187) 7.298 9.340 ( -0.262 -5.054 2.172) 5.507 9.451 ( 4.911 2.994 0.589) 5.782 9.622 ( 0.531 -8.743 0.134) 8.760 9.695 ( -2.606 -1.006 2.457) 3.720 9.705 ( -3.172 -1.793 3.429) 5.004 10.433 ( 0.768 10.226 -6.710) 12.255 10.547 ( -3.034 8.178 -1.728) 8.892 10.575 ( 1.991 -2.373 -3.478) 4.658 10.729 ( -2.515 -6.697 -3.527) 7.976 12.659 ( 3.599 5.979 -13.716) 15.390 12.746 ( 2.681 1.114 -7.154) 7.720 12.844 ( -1.146 -1.144 -8.588) 8.739 12.971 ( -2.655 -9.456 -3.551) 10.444 ======================= Grid point 52 (24/60) ======================= q-point: (-0.50 0.43 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.492 ( -2.659 10.622 0.960) 10.992 1.492 ( 2.659 10.622 0.960) 10.992 1.647 ( -0.067 10.527 2.601) 10.844 1.647 ( 0.067 10.527 2.601) 10.844 1.694 ( -0.454 -6.059 0.101) 6.076 1.694 ( 0.454 -6.059 0.101) 6.076 1.873 ( -0.763 -8.753 1.122) 8.857 1.873 ( 0.763 -8.753 1.122) 8.857 2.627 ( -2.345 1.585 0.468) 2.869 2.627 ( 2.345 1.585 0.468) 2.869 2.650 ( -1.615 -0.275 0.588) 1.741 2.650 ( 1.615 -0.275 0.588) 1.741 3.181 ( -9.582 2.110 -0.085) 9.812 3.181 ( 9.582 2.110 -0.085) 9.812 3.247 ( -9.356 -3.969 -1.008) 10.213 3.247 ( 9.356 -3.969 -1.008) 10.213 3.780 ( -3.835 9.804 -0.604) 10.545 3.780 ( 3.835 9.804 -0.604) 10.545 3.952 ( -4.896 -5.375 0.363) 7.280 3.952 ( 4.896 -5.375 0.363) 7.280 4.375 ( -7.469 11.210 -4.132) 14.090 4.375 ( 7.469 11.210 -4.132) 14.090 4.449 ( -1.116 4.110 -2.390) 4.884 4.449 ( 1.116 4.110 -2.390) 4.884 4.722 ( -2.882 7.040 -1.202) 7.702 4.722 ( 2.882 7.040 -1.202) 7.702 4.957 ( -6.437 -7.336 -0.577) 9.777 4.957 ( 6.437 -7.336 -0.577) 9.777 5.286 ( -7.893 3.975 -3.339) 9.447 5.286 ( 7.893 3.975 -3.339) 9.447 5.456 ( -0.901 -8.151 1.669) 8.369 5.456 ( 0.901 -8.151 1.669) 8.369 5.532 ( -2.872 0.507 -4.985) 5.776 5.532 ( 2.872 0.507 -4.985) 5.776 5.632 ( -3.289 -6.870 -2.236) 7.939 5.632 ( 3.289 -6.870 -2.236) 7.939 6.007 ( -3.080 2.656 -2.318) 4.681 6.007 ( 3.080 2.656 -2.318) 4.681 6.076 ( -2.109 -3.569 0.094) 4.147 6.076 ( 2.109 -3.569 0.094) 4.147 6.391 ( -4.996 6.436 5.554) 9.861 6.391 ( 4.996 6.436 5.554) 9.861 6.535 ( -6.882 -6.343 3.218) 9.897 6.535 ( 6.882 -6.343 3.218) 9.897 7.210 ( -2.589 6.779 3.848) 8.214 7.210 ( 2.589 6.779 3.848) 8.214 7.349 ( -1.636 -6.669 0.425) 6.880 7.349 ( 1.636 -6.669 0.425) 6.880 8.452 ( -0.591 1.487 0.540) 1.689 8.452 ( 0.591 1.487 0.540) 1.689 8.498 ( -2.246 -2.442 1.882) 3.814 8.498 ( 2.246 -2.442 1.882) 3.814 8.719 ( -4.577 3.092 0.084) 5.524 8.719 ( 4.577 3.092 0.084) 5.524 8.806 ( -2.641 -4.524 0.725) 5.289 8.806 ( 2.641 -4.524 0.725) 5.289 9.107 ( -3.150 11.456 0.907) 11.916 9.107 ( 3.150 11.456 0.907) 11.916 9.324 ( -1.248 -5.892 1.697) 6.258 9.324 ( 1.248 -5.892 1.697) 6.258 9.573 ( -5.864 1.238 0.856) 6.054 9.573 ( 5.864 1.238 0.856) 6.054 9.658 ( -1.609 -5.377 0.893) 5.683 9.658 ( 1.609 -5.377 0.893) 5.683 10.472 ( -2.895 10.861 -3.001) 11.634 10.472 ( 2.895 10.861 -3.001) 11.634 10.651 ( -4.103 -6.022 -3.026) 7.890 10.651 ( 4.103 -6.022 -3.026) 7.890 12.739 ( -3.170 5.850 -10.385) 12.333 12.739 ( 3.170 5.850 -10.385) 12.333 12.888 ( -4.433 -8.067 -6.575) 11.312 12.888 ( 4.433 -8.067 -6.575) 11.312 ======================= Grid point 70 (25/60) ======================= q-point: ( 0.00 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.882 ( 0.000 0.000 17.738) 17.738 0.926 ( 0.000 0.000 18.725) 18.725 1.358 ( 0.000 0.000 25.819) 25.819 1.521 ( 0.000 0.000 0.353) 0.353 1.745 ( 0.000 0.000 4.166) 4.166 1.799 ( 0.000 0.000 -0.209) 0.209 1.958 ( 0.000 0.000 -0.710) 0.710 2.236 ( 0.000 0.000 -0.872) 0.872 2.292 ( 0.000 0.000 4.067) 4.067 2.550 ( 0.000 0.000 -0.862) 0.862 2.865 ( 0.000 0.000 2.149) 2.149 2.884 ( 0.000 0.000 1.171) 1.171 2.908 ( 0.000 0.000 -0.503) 0.503 2.939 ( 0.000 0.000 -4.168) 4.168 3.189 ( 0.000 0.000 -5.058) 5.058 3.228 ( 0.000 0.000 -5.052) 5.052 3.293 ( 0.000 0.000 3.354) 3.354 3.397 ( 0.000 0.000 1.031) 1.031 3.696 ( 0.000 0.000 -14.192) 14.192 3.702 ( 0.000 0.000 4.752) 4.752 3.735 ( 0.000 0.000 0.797) 0.797 4.027 ( 0.000 0.000 -2.477) 2.477 4.344 ( 0.000 0.000 -16.312) 16.312 4.446 ( 0.000 0.000 0.045) 0.045 4.634 ( 0.000 0.000 3.379) 3.379 4.692 ( 0.000 0.000 -10.396) 10.396 4.808 ( 0.000 0.000 -1.776) 1.776 4.958 ( 0.000 0.000 0.166) 0.166 4.963 ( 0.000 0.000 8.106) 8.106 5.278 ( 0.000 0.000 -5.059) 5.059 5.362 ( 0.000 0.000 -7.932) 7.932 5.474 ( 0.000 0.000 -1.793) 1.793 5.622 ( 0.000 0.000 0.339) 0.339 5.769 ( 0.000 0.000 -12.225) 12.225 5.796 ( 0.000 0.000 6.925) 6.925 5.879 ( 0.000 0.000 -4.146) 4.146 6.031 ( 0.000 0.000 -1.148) 1.148 6.113 ( 0.000 0.000 6.251) 6.251 6.164 ( 0.000 0.000 1.769) 1.769 6.376 ( 0.000 0.000 2.393) 2.393 6.412 ( 0.000 0.000 14.729) 14.729 6.442 ( 0.000 0.000 -4.388) 4.388 6.602 ( 0.000 0.000 4.181) 4.181 6.609 ( 0.000 0.000 3.092) 3.092 6.937 ( 0.000 0.000 1.875) 1.875 7.480 ( 0.000 0.000 2.318) 2.318 7.568 ( 0.000 0.000 -1.783) 1.783 7.693 ( 0.000 0.000 -9.391) 9.391 8.313 ( 0.000 0.000 0.816) 0.816 8.349 ( 0.000 0.000 -0.584) 0.584 8.476 ( 0.000 0.000 -2.543) 2.543 8.505 ( 0.000 0.000 1.443) 1.443 8.527 ( 0.000 0.000 -0.025) 0.025 8.619 ( 0.000 0.000 -4.372) 4.372 8.702 ( 0.000 0.000 -2.111) 2.111 8.735 ( 0.000 0.000 -0.269) 0.269 8.952 ( 0.000 0.000 0.309) 0.309 8.964 ( 0.000 0.000 1.867) 1.867 9.006 ( 0.000 0.000 3.060) 3.060 9.099 ( 0.000 0.000 3.334) 3.334 9.686 ( 0.000 0.000 1.446) 1.446 9.754 ( 0.000 0.000 0.381) 0.381 9.777 ( 0.000 0.000 2.129) 2.129 9.934 ( 0.000 0.000 5.839) 5.839 9.948 ( 0.000 0.000 1.219) 1.219 10.374 ( 0.000 0.000 -1.223) 1.223 10.439 ( 0.000 0.000 -3.203) 3.203 10.579 ( 0.000 0.000 0.461) 0.461 11.554 ( 0.000 0.000 -12.464) 12.464 12.238 ( 0.000 0.000 -19.420) 19.420 13.084 ( 0.000 0.000 0.971) 0.971 13.665 ( 0.000 0.000 -6.601) 6.601 ======================= Grid point 71 (26/60) ======================= q-point: ( 0.25 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.987 ( 8.788 0.000 14.326) 16.807 1.030 ( 8.207 0.000 16.405) 18.344 1.420 ( -0.451 0.000 12.099) 12.107 1.430 ( -7.774 0.000 2.818) 8.269 1.600 ( -0.643 0.000 13.316) 13.331 1.889 ( -1.436 0.000 0.596) 1.555 2.007 ( 6.077 0.000 -0.331) 6.086 2.216 ( -2.092 0.000 -0.707) 2.208 2.328 ( 2.984 0.000 2.685) 4.014 2.500 ( -3.834 0.000 -0.388) 3.854 2.876 ( 1.022 0.000 2.083) 2.320 2.923 ( 0.241 0.000 0.204) 0.316 2.931 ( 3.498 0.000 0.098) 3.499 2.979 ( 2.589 0.000 -3.207) 4.121 3.226 ( 4.701 0.000 -4.934) 6.815 3.261 ( 2.552 0.000 -4.747) 5.389 3.340 ( 3.775 0.000 2.498) 4.527 3.412 ( 0.455 0.000 0.797) 0.918 3.576 ( -3.525 0.000 -6.198) 7.130 3.603 ( -8.559 0.000 1.624) 8.712 3.749 ( -1.503 0.000 -5.241) 5.452 3.835 ( -16.875 0.000 -5.368) 17.708 4.295 ( 5.336 0.000 -4.627) 7.063 4.555 ( -1.215 0.000 1.722) 2.108 4.671 ( 4.005 0.000 4.968) 6.382 4.716 ( 3.613 0.000 -11.241) 11.807 4.885 ( 4.481 0.000 -5.790) 7.321 4.928 ( -3.045 0.000 8.068) 8.624 5.012 ( 3.751 0.000 0.815) 3.838 5.239 ( -2.347 0.000 -5.979) 6.423 5.268 ( -7.455 0.000 -4.269) 8.591 5.484 ( 1.191 0.000 -2.975) 3.205 5.568 ( -10.101 0.000 -5.135) 11.332 5.584 ( -2.664 0.000 -1.909) 3.278 5.847 ( 2.146 0.000 -3.097) 3.768 5.914 ( 3.199 0.000 -4.182) 5.265 6.034 ( -2.060 0.000 1.818) 2.747 6.122 ( -3.983 0.000 -0.602) 4.028 6.147 ( 2.932 0.000 -3.497) 4.564 6.352 ( -5.950 0.000 -6.068) 8.499 6.436 ( 3.917 0.000 10.007) 10.746 6.535 ( 3.514 0.000 4.563) 5.759 6.676 ( 6.129 0.000 5.162) 8.013 6.726 ( 13.975 0.000 12.676) 18.868 6.915 ( -2.444 0.000 3.113) 3.958 7.370 ( -9.249 0.000 8.205) 12.364 7.594 ( 1.863 0.000 -5.855) 6.144 7.684 ( -1.049 0.000 -8.868) 8.930 8.310 ( -0.020 0.000 -1.050) 1.050 8.344 ( -0.899 0.000 -1.610) 1.844 8.491 ( 1.554 0.000 -1.894) 2.450 8.506 ( 2.191 0.000 0.148) 2.196 8.536 ( 0.237 0.000 -0.991) 1.019 8.592 ( 0.635 0.000 0.405) 0.753 8.761 ( -5.678 0.000 -2.855) 6.356 8.816 ( 6.621 0.000 -2.676) 7.141 8.858 ( -6.550 0.000 1.901) 6.820 8.954 ( 5.992 0.000 2.639) 6.547 9.056 ( 1.473 0.000 3.390) 3.697 9.096 ( -2.108 0.000 0.740) 2.234 9.687 ( 1.721 0.000 0.006) 1.721 9.754 ( 0.585 0.000 1.431) 1.546 9.787 ( 0.233 0.000 2.081) 2.094 9.879 ( -3.306 0.000 3.503) 4.817 10.019 ( 3.479 0.000 1.353) 3.733 10.205 ( -6.780 0.000 -0.670) 6.813 10.584 ( 7.706 0.000 -2.244) 8.026 10.758 ( 6.901 0.000 -4.692) 8.345 11.704 ( 14.105 0.000 -18.982) 23.649 12.209 ( -3.471 0.000 -20.467) 20.759 13.116 ( 3.524 0.000 0.759) 3.605 13.526 ( -11.212 0.000 -4.385) 12.039 ======================= Grid point 72 (27/60) ======================= q-point: (-0.50 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.215 ( -11.071 0.000 8.149) 13.747 1.215 ( 11.071 0.000 8.149) 13.747 1.241 ( -10.562 0.000 10.949) 15.213 1.241 ( 10.562 0.000 10.949) 15.213 1.768 ( -8.988 0.000 8.058) 12.071 1.768 ( 8.988 0.000 8.058) 12.071 2.137 ( -5.053 0.000 -0.567) 5.084 2.137 ( 5.053 0.000 -0.567) 5.084 2.409 ( -4.201 0.000 0.734) 4.264 2.409 ( 4.201 0.000 0.734) 4.264 2.904 ( -1.434 0.000 1.292) 1.930 2.904 ( 1.434 0.000 1.292) 1.930 2.996 ( -1.562 0.000 -1.402) 2.099 2.996 ( 1.562 0.000 -1.402) 2.099 3.341 ( -4.904 0.000 -2.937) 5.716 3.341 ( 4.904 0.000 -2.937) 5.716 3.385 ( -6.122 0.000 0.015) 6.122 3.385 ( 6.122 0.000 0.015) 6.122 3.515 ( -8.195 0.000 -3.154) 8.780 3.515 ( 8.195 0.000 -3.154) 8.780 3.643 ( -6.782 0.000 -5.879) 8.975 3.643 ( 6.782 0.000 -5.879) 8.975 4.445 ( -7.024 0.000 -0.219) 7.027 4.445 ( 7.024 0.000 -0.219) 7.027 4.807 ( -7.377 0.000 7.936) 10.835 4.807 ( 7.377 0.000 7.936) 10.835 4.841 ( -6.643 0.000 -7.255) 9.837 4.841 ( 6.643 0.000 -7.255) 9.837 5.114 ( -5.736 0.000 -1.044) 5.830 5.114 ( 5.736 0.000 -1.044) 5.830 5.335 ( -10.252 0.000 -7.748) 12.851 5.335 ( 10.252 0.000 -7.748) 12.851 5.526 ( -2.479 0.000 -3.433) 4.234 5.526 ( 2.479 0.000 -3.433) 4.234 5.948 ( -5.729 0.000 0.479) 5.749 5.948 ( 5.729 0.000 0.479) 5.749 6.012 ( -5.384 0.000 -3.202) 6.264 6.012 ( 5.384 0.000 -3.202) 6.264 6.225 ( -4.744 0.000 -7.550) 8.917 6.225 ( 4.744 0.000 -7.550) 8.917 6.523 ( -3.081 0.000 7.498) 8.106 6.523 ( 3.081 0.000 7.498) 8.106 6.820 ( -6.082 0.000 4.954) 7.844 6.820 ( 6.082 0.000 4.954) 7.844 7.090 ( -16.029 0.000 13.265) 20.806 7.090 ( 16.029 0.000 13.265) 20.806 7.644 ( -2.419 0.000 -8.142) 8.494 7.644 ( 2.419 0.000 -8.142) 8.494 8.320 ( -0.936 0.000 -2.451) 2.624 8.320 ( 0.936 0.000 -2.451) 2.624 8.522 ( -1.099 0.000 -1.411) 1.788 8.522 ( 1.099 0.000 -1.411) 1.788 8.607 ( -6.584 0.000 -1.917) 6.857 8.607 ( 6.584 0.000 -1.917) 6.857 8.685 ( -6.948 0.000 2.817) 7.497 8.685 ( 6.948 0.000 2.817) 7.497 8.990 ( -7.050 0.000 -2.285) 7.411 8.990 ( 7.050 0.000 -2.285) 7.411 9.050 ( -2.120 0.000 3.990) 4.518 9.050 ( 2.120 0.000 3.990) 4.518 9.777 ( -1.092 0.000 2.229) 2.482 9.777 ( 1.092 0.000 2.229) 2.482 9.778 ( -5.535 0.000 0.836) 5.598 9.778 ( 5.535 0.000 0.836) 5.598 10.094 ( -3.782 0.000 -0.383) 3.802 10.094 ( 3.782 0.000 -0.383) 3.802 10.748 ( -5.917 0.000 -3.455) 6.852 10.748 ( 5.917 0.000 -3.455) 6.852 12.040 ( -12.793 0.000 -23.175) 26.472 12.040 ( 12.793 0.000 -23.175) 26.472 13.268 ( -10.491 0.000 -1.108) 10.549 13.268 ( 10.491 0.000 -1.108) 10.549 ======================= Grid point 75 (28/60) ======================= q-point: ( 0.00 0.14 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.937 ( 0.000 5.977 17.534) 18.525 1.024 ( 0.000 8.724 15.529) 17.811 1.488 ( 0.000 10.160 16.924) 19.740 1.597 ( 0.000 5.678 0.045) 5.679 1.755 ( 0.000 1.132 3.832) 3.996 1.805 ( 0.000 0.599 0.243) 0.646 1.918 ( 0.000 -2.059 -0.122) 2.063 2.184 ( 0.000 -4.404 -0.511) 4.433 2.406 ( 0.000 7.378 2.973) 7.954 2.583 ( 0.000 2.568 -0.441) 2.606 2.740 ( 0.000 -5.499 0.317) 5.508 2.798 ( 0.000 -5.672 -0.305) 5.680 3.008 ( 0.000 4.760 3.242) 5.759 3.009 ( 0.000 1.665 -3.580) 3.949 3.228 ( 0.000 4.927 -4.384) 6.595 3.316 ( 0.000 4.389 1.801) 4.744 3.326 ( 0.000 8.116 -5.755) 9.949 3.466 ( 0.000 5.595 -0.215) 5.599 3.727 ( 0.000 0.028 2.290) 2.290 3.810 ( 0.000 9.096 4.302) 10.062 3.825 ( 0.000 9.498 -11.700) 15.070 3.973 ( 0.000 -1.645 1.817) 2.451 4.344 ( 0.000 0.638 -15.266) 15.280 4.428 ( 0.000 -1.315 -0.417) 1.379 4.561 ( 0.000 -4.986 -6.464) 8.163 4.673 ( 0.000 -7.489 -3.566) 8.295 4.755 ( 0.000 3.543 0.262) 3.553 5.002 ( 0.000 2.815 5.462) 6.145 5.150 ( 0.000 8.313 -4.361) 9.388 5.264 ( 0.000 -1.238 -6.747) 6.860 5.316 ( 0.000 -1.407 -6.752) 6.897 5.459 ( 0.000 0.661 -2.407) 2.496 5.507 ( 0.000 -8.768 2.813) 9.209 5.833 ( 0.000 3.610 -8.892) 9.597 5.846 ( 0.000 3.024 3.759) 4.825 5.898 ( 0.000 1.446 -2.619) 2.992 5.927 ( 0.000 -7.855 1.010) 7.920 6.120 ( 0.000 0.790 5.881) 5.933 6.123 ( 0.000 -2.954 -0.482) 2.993 6.329 ( 0.000 -5.056 7.627) 9.151 6.377 ( 0.000 -4.148 -7.024) 8.157 6.377 ( 0.000 -2.563 10.800) 11.100 6.583 ( 0.000 0.203 6.794) 6.797 6.749 ( 0.000 9.960 3.904) 10.698 6.995 ( 0.000 4.650 2.720) 5.387 7.377 ( 0.000 -8.431 2.175) 8.707 7.540 ( 0.000 -2.466 -2.484) 3.500 7.608 ( 0.000 -6.342 -7.286) 9.660 8.348 ( 0.000 2.852 1.366) 3.162 8.442 ( 0.000 -1.761 1.587) 2.370 8.491 ( 0.000 6.983 -0.467) 6.999 8.552 ( 0.000 7.006 -3.975) 8.055 8.651 ( 0.000 2.828 -2.764) 3.955 8.700 ( 0.000 1.548 0.517) 1.632 8.778 ( 0.000 4.375 -1.627) 4.668 8.867 ( 0.000 5.436 -2.832) 6.130 8.915 ( 0.000 0.851 -1.393) 1.632 8.931 ( 0.000 -5.656 4.490) 7.222 9.039 ( 0.000 -3.598 3.126) 4.766 9.090 ( 0.000 17.347 -3.990) 17.799 9.649 ( 0.000 -2.831 0.734) 2.925 9.778 ( 0.000 0.148 2.445) 2.449 9.819 ( 0.000 4.624 -1.641) 4.906 9.929 ( 0.000 -2.135 1.005) 2.360 9.976 ( 0.000 2.542 6.263) 6.759 10.386 ( 0.000 1.809 -1.412) 2.295 10.432 ( 0.000 -0.837 -5.727) 5.788 10.624 ( 0.000 3.773 -1.406) 4.026 11.641 ( 0.000 8.637 -16.100) 18.270 12.283 ( 0.000 3.992 -18.518) 18.943 13.018 ( 0.000 -6.029 -0.152) 6.031 13.530 ( 0.000 -11.649 -5.046) 12.695 ======================= Grid point 76 (29/60) ======================= q-point: ( 0.25 0.14 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.036 ( 8.373 5.289 14.647) 17.681 1.115 ( 7.362 7.256 13.165) 16.738 1.490 ( -4.702 5.532 6.964) 10.060 1.513 ( -7.985 6.621 3.196) 10.854 1.650 ( 1.755 4.471 11.383) 12.354 1.850 ( -1.279 -2.388 0.237) 2.720 1.994 ( 5.801 -1.002 -0.327) 5.896 2.165 ( -1.799 -4.184 -0.486) 4.580 2.430 ( 2.033 6.964 2.206) 7.582 2.553 ( -2.529 3.875 -0.162) 4.630 2.757 ( 1.263 -6.226 0.452) 6.369 2.801 ( -0.073 -6.490 0.015) 6.490 3.039 ( 2.595 4.775 0.839) 5.499 3.063 ( 4.041 2.601 -1.063) 4.922 3.240 ( 1.068 3.745 -4.195) 5.724 3.319 ( 2.368 4.178 -4.129) 6.334 3.375 ( 1.093 4.564 -0.140) 4.695 3.491 ( 2.813 4.984 -0.901) 5.794 3.579 ( -8.858 2.075 0.308) 9.103 3.724 ( -3.470 9.960 -0.824) 10.579 3.852 ( -5.326 6.711 -5.333) 10.092 3.908 ( -6.516 9.359 -3.443) 11.913 4.268 ( 4.247 -1.876 -4.297) 6.326 4.491 ( -1.221 -4.347 1.174) 4.665 4.598 ( 3.561 -4.191 -3.885) 6.733 4.709 ( 2.949 -3.069 -0.918) 4.354 4.859 ( 5.972 1.620 -3.801) 7.262 4.992 ( -0.000 1.635 3.439) 3.808 5.138 ( -1.547 7.486 -2.966) 8.199 5.172 ( -5.546 -5.971 -5.912) 10.067 5.265 ( -4.034 2.006 -5.343) 6.989 5.417 ( -3.701 -1.045 -2.875) 4.802 5.534 ( 2.708 -2.557 -2.267) 4.360 5.722 ( -4.852 5.993 -3.254) 8.369 5.862 ( -0.522 1.542 -4.390) 4.682 5.911 ( 1.679 -2.980 -2.589) 4.290 5.984 ( 0.272 -2.960 -0.178) 2.978 6.053 ( -4.046 -2.669 2.217) 5.330 6.125 ( 0.879 -3.700 -2.265) 4.426 6.300 ( -4.204 -4.271 -3.081) 6.739 6.405 ( 3.983 -2.429 9.058) 10.189 6.532 ( 3.419 1.044 4.191) 5.508 6.591 ( 10.017 -5.210 10.122) 15.163 6.840 ( 5.223 6.831 6.120) 10.554 6.987 ( -0.273 6.030 4.456) 7.503 7.297 ( -7.634 -5.925 6.689) 11.753 7.530 ( 0.310 -4.831 -5.614) 7.412 7.602 ( -1.090 -6.235 -6.796) 9.288 8.352 ( 0.697 2.757 -0.036) 2.844 8.418 ( -1.393 2.486 0.236) 2.859 8.499 ( 0.387 2.726 -0.838) 2.878 8.586 ( 0.905 0.891 -1.392) 1.884 8.634 ( -1.317 5.553 -1.863) 6.004 8.656 ( -1.295 5.776 -0.846) 5.980 8.794 ( -2.515 6.121 0.569) 6.642 8.836 ( 4.525 1.892 -2.209) 5.379 8.904 ( -2.089 0.299 1.960) 2.880 8.991 ( 2.775 -2.414 1.492) 3.969 9.041 ( -0.957 -3.811 1.265) 4.128 9.109 ( 0.658 14.811 -1.018) 14.861 9.652 ( 1.715 -2.967 -0.039) 3.427 9.767 ( -0.602 0.187 1.390) 1.527 9.812 ( -0.477 2.785 0.617) 2.892 9.886 ( -3.474 -0.322 2.503) 4.294 10.022 ( 3.037 0.202 2.082) 3.687 10.208 ( -7.046 1.257 -1.097) 7.241 10.571 ( 7.409 -1.266 -3.140) 8.146 10.759 ( 4.451 -0.305 -4.716) 6.492 11.800 ( 13.610 8.665 -20.853) 26.366 12.254 ( -3.215 4.079 -19.587) 20.264 13.047 ( 3.189 -6.306 -0.375) 7.077 13.413 ( -9.615 -9.930 -4.079) 14.412 ======================= Grid point 77 (30/60) ======================= q-point: (-0.50 0.14 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.242 ( -5.935 3.523 8.843) 11.218 1.242 ( 5.935 3.523 8.843) 11.218 1.341 ( -3.941 7.555 8.890) 12.315 1.341 ( 3.941 7.555 8.890) 12.315 1.772 ( -5.748 0.667 4.942) 7.609 1.772 ( 5.748 0.667 4.942) 7.609 2.103 ( -3.914 -2.833 -0.431) 4.851 2.103 ( 3.914 -2.833 -0.431) 4.851 2.488 ( -3.097 5.694 0.861) 6.539 2.488 ( 3.097 5.694 0.861) 6.539 2.786 ( -1.189 -6.826 0.261) 6.933 2.786 ( 1.189 -6.826 0.261) 6.933 3.097 ( -1.817 5.948 0.162) 6.222 3.097 ( 1.817 5.948 0.162) 6.222 3.337 ( -6.478 -1.949 -2.852) 7.341 3.337 ( 6.478 -1.949 -2.852) 7.341 3.388 ( -4.131 1.799 -2.325) 5.071 3.388 ( 4.131 1.799 -2.325) 5.071 3.604 ( -6.849 9.837 -0.877) 12.018 3.604 ( 6.849 9.837 -0.877) 12.018 3.800 ( -4.966 12.041 -4.697) 13.846 3.800 ( 4.966 12.041 -4.697) 13.846 4.403 ( -5.996 -3.475 0.052) 6.931 4.403 ( 5.996 -3.475 0.052) 6.931 4.709 ( -5.110 -4.155 0.715) 6.625 4.709 ( 5.110 -4.155 0.715) 6.625 4.945 ( -5.584 4.632 -1.119) 7.341 4.945 ( 5.584 4.632 -1.119) 7.341 5.117 ( -1.221 -1.389 -4.088) 4.487 5.117 ( 1.221 -1.389 -4.088) 4.487 5.287 ( -7.036 -0.247 -4.840) 8.544 5.287 ( 7.036 -0.247 -4.840) 8.544 5.613 ( -4.315 4.714 -4.695) 7.930 5.613 ( 4.315 4.714 -4.695) 7.930 5.918 ( -4.750 -2.774 -0.630) 5.537 5.918 ( 4.750 -2.774 -0.630) 5.537 5.964 ( -1.929 -3.812 -2.318) 4.860 5.964 ( 1.929 -3.812 -2.318) 4.860 6.199 ( -4.735 -2.621 -4.619) 7.115 6.199 ( 4.735 -2.621 -4.619) 7.115 6.493 ( -3.504 -1.214 7.709) 8.554 6.493 ( 3.504 -1.214 7.709) 8.554 6.852 ( -6.370 -0.257 5.973) 8.736 6.852 ( 6.370 -0.257 5.973) 8.736 7.076 ( -10.136 1.249 10.580) 14.705 7.076 ( 10.136 1.249 10.580) 14.705 7.562 ( -2.176 -6.436 -7.136) 9.853 7.562 ( 2.176 -6.436 -7.136) 9.853 8.383 ( -1.850 3.520 -1.275) 4.176 8.383 ( 1.850 3.520 -1.275) 4.176 8.530 ( -2.819 0.093 -0.004) 2.820 8.530 ( 2.819 0.093 -0.004) 2.820 8.646 ( -0.544 4.298 -1.311) 4.526 8.646 ( 0.544 4.298 -1.311) 4.526 8.817 ( -3.735 7.346 1.089) 8.313 8.817 ( 3.735 7.346 1.089) 8.313 8.959 ( -4.748 -0.217 -0.839) 4.826 8.959 ( 4.748 -0.217 -0.839) 4.826 9.073 ( -3.141 3.228 2.149) 4.991 9.073 ( 3.141 3.228 2.149) 4.991 9.735 ( -3.959 -2.320 1.388) 4.794 9.735 ( 3.959 -2.320 1.388) 4.794 9.810 ( -1.330 1.089 0.629) 1.831 9.810 ( 1.330 1.089 0.629) 1.831 10.096 ( -3.855 0.701 -0.072) 3.919 10.096 ( 3.855 0.701 -0.072) 3.919 10.728 ( -5.804 -1.832 -3.712) 7.129 10.728 ( 5.804 -1.832 -3.712) 7.129 12.103 ( -11.286 5.569 -22.441) 25.729 12.103 ( 11.286 5.569 -22.441) 25.729 13.185 ( -9.494 -7.443 -2.028) 12.233 13.185 ( 9.494 -7.443 -2.028) 12.233 ======================= Grid point 80 (31/60) ======================= q-point: ( 0.00 0.29 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.141 ( 0.000 12.332 11.790) 17.061 1.264 ( 0.000 12.789 9.497) 15.929 1.685 ( 0.000 1.405 -0.499) 1.491 1.690 ( 0.000 7.008 4.771) 8.478 1.800 ( 0.000 2.772 3.214) 4.245 1.819 ( 0.000 0.256 0.687) 0.733 1.897 ( 0.000 0.063 0.756) 0.758 2.066 ( 0.000 -6.290 0.384) 6.302 2.507 ( 0.000 1.501 0.857) 1.729 2.612 ( 0.000 -0.875 0.055) 0.877 2.694 ( 0.000 1.685 2.033) 2.640 2.731 ( 0.000 0.341 0.726) 0.802 2.995 ( 0.000 -1.934 -2.180) 2.914 3.017 ( 0.000 -2.513 4.839) 5.453 3.402 ( 0.000 10.296 -1.895) 10.469 3.502 ( 0.000 7.369 -2.844) 7.898 3.511 ( 0.000 6.984 -6.083) 9.262 3.619 ( 0.000 11.600 -1.755) 11.732 3.767 ( 0.000 5.472 1.592) 5.699 3.976 ( 0.000 2.564 2.855) 3.838 4.006 ( 0.000 3.181 -5.664) 6.497 4.060 ( 0.000 13.134 4.637) 13.928 4.390 ( 0.000 -3.074 -2.766) 4.136 4.401 ( 0.000 3.976 -13.755) 14.318 4.507 ( 0.000 1.515 -4.763) 4.998 4.534 ( 0.000 -4.677 -6.628) 8.112 4.793 ( 0.000 0.949 1.992) 2.207 5.046 ( 0.000 -10.519 -8.399) 13.461 5.092 ( 0.000 5.682 1.684) 5.926 5.193 ( 0.000 -6.353 -0.429) 6.368 5.359 ( 0.000 -1.567 -5.603) 5.817 5.471 ( 0.000 5.582 -3.172) 6.420 5.514 ( 0.000 4.020 -6.225) 7.410 5.764 ( 0.000 -6.380 2.048) 6.701 5.836 ( 0.000 -3.747 -5.462) 6.624 5.874 ( 0.000 -3.076 0.991) 3.231 5.929 ( 0.000 3.192 -3.023) 4.396 6.052 ( 0.000 -5.096 -2.563) 5.704 6.137 ( 0.000 0.673 7.060) 7.092 6.197 ( 0.000 -5.130 11.259) 12.373 6.284 ( 0.000 -3.308 -4.632) 5.692 6.340 ( 0.000 -1.142 5.269) 5.392 6.627 ( 0.000 3.549 10.501) 11.085 6.910 ( 0.000 2.447 4.575) 5.188 7.125 ( 0.000 7.073 4.376) 8.317 7.209 ( 0.000 -4.424 -0.062) 4.424 7.469 ( 0.000 -4.048 -3.849) 5.586 7.485 ( 0.000 -4.415 -1.282) 4.598 8.381 ( 0.000 -0.222 0.022) 0.223 8.460 ( 0.000 3.403 2.765) 4.385 8.536 ( 0.000 -1.317 -0.351) 1.363 8.585 ( 0.000 -1.601 -1.231) 2.020 8.742 ( 0.000 -5.738 1.352) 5.896 8.751 ( 0.000 7.318 -0.768) 7.358 8.812 ( 0.000 -4.251 1.931) 4.669 8.852 ( 0.000 1.117 1.030) 1.520 8.932 ( 0.000 -0.493 -0.144) 0.514 8.948 ( 0.000 11.373 3.318) 11.847 9.120 ( 0.000 12.286 2.168) 12.476 9.404 ( 0.000 6.990 -2.453) 7.408 9.541 ( 0.000 -7.790 0.454) 7.803 9.785 ( 0.000 0.485 3.275) 3.310 9.838 ( 0.000 -6.710 1.507) 6.877 9.918 ( 0.000 1.066 2.300) 2.536 10.017 ( 0.000 4.953 -3.573) 6.107 10.400 ( 0.000 -2.170 -10.336) 10.561 10.470 ( 0.000 5.562 -1.142) 5.678 10.693 ( 0.000 1.582 -3.480) 3.823 11.918 ( 0.000 16.154 -20.490) 26.092 12.401 ( 0.000 7.115 -15.895) 17.414 12.840 ( 0.000 -10.320 -3.650) 10.946 13.224 ( 0.000 -15.999 -5.087) 16.789 ======================= Grid point 81 (32/60) ======================= q-point: ( 0.25 0.29 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.213 ( 6.216 10.677 10.216) 16.031 1.314 ( 4.085 10.673 8.136) 14.029 1.618 ( -4.919 5.950 3.068) 8.307 1.654 ( -7.459 5.934 3.691) 10.221 1.739 ( 1.693 1.993 2.987) 3.970 1.812 ( -1.876 -1.474 0.777) 2.509 1.963 ( 3.701 -1.964 0.423) 4.211 2.056 ( -0.889 -5.824 0.214) 5.895 2.533 ( 2.246 1.950 0.815) 3.084 2.621 ( 0.145 1.375 0.290) 1.412 2.680 ( -0.877 -0.204 1.356) 1.628 2.710 ( -1.518 -0.832 0.846) 1.927 3.046 ( 5.140 -2.285 0.891) 5.696 3.071 ( 4.584 -1.112 1.119) 4.848 3.388 ( -6.185 5.459 -2.693) 8.678 3.449 ( -3.015 3.583 -2.899) 5.507 3.472 ( -1.048 5.571 -4.969) 7.538 3.571 ( -4.313 9.121 -1.115) 10.151 3.779 ( 4.164 13.994 0.059) 14.601 3.939 ( -1.560 6.835 3.359) 7.773 4.037 ( 0.248 8.541 -4.549) 9.680 4.146 ( 1.359 10.332 0.152) 10.422 4.252 ( -1.778 2.755 -6.999) 7.728 4.406 ( -1.887 -3.134 -1.321) 3.890 4.553 ( 4.389 0.948 -3.066) 5.437 4.640 ( 3.502 -2.468 -1.785) 4.641 4.880 ( 8.799 -0.374 -4.317) 9.808 4.947 ( -2.784 -5.885 -2.888) 7.122 5.096 ( -1.089 0.659 -1.320) 1.834 5.202 ( -3.443 2.037 -8.671) 9.549 5.388 ( -4.996 3.017 -3.190) 6.652 5.444 ( 1.712 -0.659 -1.981) 2.700 5.473 ( 0.646 2.504 -5.277) 5.876 5.743 ( -2.225 -6.722 -0.673) 7.112 5.747 ( -1.321 -7.137 -2.387) 7.641 5.879 ( -2.033 -2.974 -2.875) 4.609 5.960 ( -2.441 -4.637 0.330) 5.251 6.005 ( -2.166 1.650 -4.372) 5.151 6.078 ( -4.119 0.801 2.119) 4.701 6.190 ( -1.356 -4.924 0.536) 5.135 6.352 ( 8.002 -1.953 9.911) 12.887 6.480 ( 10.723 -3.817 5.783) 12.767 6.592 ( -2.560 3.290 8.214) 9.211 6.917 ( -1.558 -1.831 6.270) 6.715 7.139 ( 1.209 7.344 4.977) 8.954 7.195 ( -1.261 -0.939 1.410) 2.112 7.435 ( -1.517 -3.705 -3.450) 5.284 7.475 ( -1.656 -4.948 -2.043) 5.604 8.414 ( 1.502 2.361 0.436) 2.832 8.431 ( 0.078 0.915 1.295) 1.587 8.529 ( -1.746 -2.942 -0.053) 3.422 8.577 ( 0.536 2.963 0.194) 3.017 8.712 ( -1.335 -1.162 0.871) 1.972 8.749 ( -1.793 2.606 -0.329) 3.180 8.863 ( 2.884 -1.135 0.247) 3.109 8.893 ( -0.253 0.116 1.197) 1.229 8.905 ( 1.916 -0.214 2.252) 2.965 8.954 ( 0.287 6.430 1.403) 6.588 9.145 ( 3.206 13.731 1.751) 14.209 9.410 ( -1.842 8.680 -0.052) 8.873 9.547 ( 2.238 -7.068 -0.350) 7.422 9.763 ( -1.677 -0.470 2.748) 3.254 9.805 ( -2.436 -6.141 0.138) 6.608 9.862 ( -4.505 -2.031 3.250) 5.915 10.069 ( 4.362 6.559 -3.964) 8.819 10.308 ( -6.609 7.799 -3.094) 10.681 10.529 ( 6.116 -2.555 -5.121) 8.376 10.733 ( 0.363 -2.292 -4.209) 4.806 12.043 ( 9.897 13.250 -21.163) 26.858 12.374 ( -2.856 7.110 -17.001) 18.647 12.863 ( 2.629 -10.460 -3.787) 11.431 13.144 ( -6.750 -14.389 -5.357) 16.772 ======================= Grid point 82 (33/60) ======================= q-point: (-0.50 0.29 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.360 ( -4.112 7.191 6.180) 10.335 1.360 ( 4.112 7.191 6.180) 10.335 1.526 ( -1.586 9.366 6.980) 11.788 1.526 ( 1.586 9.366 6.980) 11.788 1.776 ( -1.499 -1.331 0.762) 2.144 1.776 ( 1.499 -1.331 0.762) 2.144 2.025 ( -2.037 -4.455 0.289) 4.907 2.025 ( 2.037 -4.455 0.289) 4.907 2.591 ( -2.606 3.393 0.783) 4.349 2.591 ( 2.606 3.393 0.783) 4.349 2.681 ( -0.943 -2.384 0.662) 2.648 2.681 ( 0.943 -2.384 0.662) 2.648 3.174 ( -3.183 0.992 1.747) 3.764 3.174 ( 3.183 0.992 1.747) 3.764 3.282 ( -5.838 -3.118 -3.651) 7.559 3.282 ( 5.838 -3.118 -3.651) 7.559 3.509 ( -2.052 9.971 -3.186) 10.667 3.509 ( 2.052 9.971 -3.186) 10.667 3.890 ( -4.334 13.718 0.414) 14.392 3.890 ( 4.334 13.718 0.414) 14.392 4.062 ( -4.709 10.913 -2.420) 12.129 4.062 ( 4.709 10.913 -2.420) 12.129 4.330 ( -4.598 -1.693 -1.770) 5.209 4.330 ( 4.598 -1.693 -1.770) 5.209 4.658 ( -3.122 -0.490 0.046) 3.160 4.658 ( 3.122 -0.490 0.046) 3.160 4.991 ( -6.066 -1.504 -4.444) 7.669 4.991 ( 6.066 -1.504 -4.444) 7.669 5.087 ( -7.508 1.555 -4.674) 8.980 5.087 ( 7.508 1.555 -4.674) 8.980 5.345 ( -3.722 3.790 -4.211) 6.779 5.345 ( 3.722 3.790 -4.211) 6.779 5.640 ( -7.753 -2.984 -3.901) 9.177 5.640 ( 7.753 -2.984 -3.901) 9.177 5.790 ( -4.442 -10.549 -3.171) 11.877 5.790 ( 4.442 -10.549 -3.171) 11.877 5.915 ( -1.972 1.123 0.089) 2.271 5.915 ( 1.972 1.123 0.089) 2.271 6.136 ( -3.830 -2.731 -1.135) 4.838 6.136 ( 3.830 -2.731 -1.135) 4.838 6.491 ( -5.303 0.963 8.499) 10.064 6.491 ( 5.303 0.963 8.499) 10.064 6.772 ( -11.608 -5.879 7.430) 14.983 6.772 ( 11.608 -5.879 7.430) 14.983 7.166 ( -1.178 5.555 4.517) 7.256 7.166 ( 1.178 5.555 4.517) 7.256 7.433 ( -1.404 -4.624 -3.228) 5.811 7.433 ( 1.404 -4.624 -3.228) 5.811 8.431 ( -1.358 1.563 0.336) 2.097 8.431 ( 1.358 1.563 0.336) 2.097 8.553 ( -2.994 1.579 0.976) 3.523 8.553 ( 2.994 1.579 0.976) 3.523 8.702 ( -0.884 -0.124 -0.123) 0.901 8.702 ( 0.884 -0.124 -0.123) 0.901 8.895 ( -1.252 3.959 2.150) 4.676 8.895 ( 1.252 3.959 2.150) 4.676 8.944 ( -2.055 -1.103 0.078) 2.334 8.944 ( 2.055 -1.103 0.078) 2.334 9.282 ( -8.063 11.577 1.719) 14.212 9.282 ( 8.063 11.577 1.719) 14.212 9.661 ( -6.733 -4.976 0.445) 8.385 9.661 ( 6.733 -4.976 0.445) 8.385 9.793 ( -1.487 -3.165 1.408) 3.770 9.793 ( 1.487 -3.165 1.408) 3.770 10.178 ( -5.381 7.851 -2.409) 9.818 10.178 ( 5.381 7.851 -2.409) 9.818 10.670 ( -5.581 -3.736 -4.440) 8.051 10.670 ( 5.581 -3.736 -4.440) 8.051 12.257 ( -8.132 8.565 -19.636) 22.914 12.257 ( 8.132 8.565 -19.636) 22.914 12.975 ( -7.421 -11.638 -4.915) 14.652 12.975 ( 7.421 -11.638 -4.915) 14.652 ======================= Grid point 85 (34/60) ======================= q-point: ( 0.00 0.43 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.417 ( 0.000 12.491 5.496) 13.647 1.530 ( 0.000 11.241 3.854) 11.884 1.633 ( 0.000 -6.520 1.061) 6.606 1.720 ( 0.000 -5.278 0.509) 5.303 1.836 ( 0.000 3.011 0.942) 3.155 1.858 ( 0.000 2.390 2.538) 3.486 1.904 ( 0.000 -0.341 1.548) 1.585 1.937 ( 0.000 -5.198 0.857) 5.268 2.530 ( 0.000 1.664 -0.248) 1.682 2.574 ( 0.000 -2.121 -0.582) 2.199 2.748 ( 0.000 1.985 3.040) 3.631 2.759 ( 0.000 0.913 2.381) 2.550 2.960 ( 0.000 -0.889 0.496) 1.018 2.966 ( 0.000 -1.537 3.605) 3.919 3.564 ( 0.000 0.867 -3.434) 3.542 3.567 ( 0.000 1.119 -2.118) 2.395 3.646 ( 0.000 10.400 -0.494) 10.412 3.842 ( 0.000 -4.400 1.382) 4.612 3.967 ( 0.000 10.714 -1.982) 10.895 3.978 ( 0.000 10.462 -6.399) 12.264 4.093 ( 0.000 1.412 -3.011) 3.326 4.200 ( 0.000 -6.276 -8.058) 10.213 4.395 ( 0.000 9.066 4.963) 10.336 4.403 ( 0.000 -0.949 -10.967) 11.008 4.468 ( 0.000 -3.503 -7.226) 8.030 4.554 ( 0.000 -2.731 6.037) 6.626 4.856 ( 0.000 -4.285 -3.801) 5.728 4.892 ( 0.000 0.488 -4.284) 4.312 5.030 ( 0.000 7.378 -0.740) 7.415 5.330 ( 0.000 10.481 3.400) 11.019 5.392 ( 0.000 -14.687 -4.521) 15.367 5.441 ( 0.000 9.217 -12.463) 15.501 5.528 ( 0.000 -11.441 -4.365) 12.245 5.578 ( 0.000 2.613 -5.793) 6.355 5.760 ( 0.000 -5.857 -1.008) 5.944 5.772 ( 0.000 -8.426 -0.094) 8.426 5.966 ( 0.000 2.060 -3.411) 3.984 5.992 ( 0.000 1.450 -4.268) 4.507 6.144 ( 0.000 -0.438 10.118) 10.127 6.145 ( 0.000 -0.020 8.623) 8.623 6.270 ( 0.000 0.979 -0.776) 1.249 6.305 ( 0.000 -2.075 2.975) 3.628 6.724 ( 0.000 5.283 10.974) 12.180 6.844 ( 0.000 -5.729 8.641) 10.367 7.223 ( 0.000 3.323 -4.108) 5.283 7.253 ( 0.000 3.135 2.530) 4.028 7.388 ( 0.000 -2.161 -1.970) 2.924 7.416 ( 0.000 -2.744 4.138) 4.965 8.394 ( 0.000 1.866 -0.826) 2.040 8.458 ( 0.000 -3.944 -0.880) 4.041 8.526 ( 0.000 2.818 3.514) 4.505 8.598 ( 0.000 -2.388 3.331) 4.098 8.626 ( 0.000 0.658 1.175) 1.347 8.712 ( 0.000 -4.844 2.215) 5.326 8.871 ( 0.000 1.059 1.387) 1.745 8.894 ( 0.000 -0.355 1.232) 1.282 8.997 ( 0.000 12.570 -0.281) 12.573 9.210 ( 0.000 9.520 2.546) 9.854 9.300 ( 0.000 -8.370 0.793) 8.407 9.413 ( 0.000 9.598 2.957) 10.043 9.416 ( 0.000 -4.822 3.770) 6.121 9.645 ( 0.000 -10.680 1.437) 10.776 9.808 ( 0.000 1.753 4.801) 5.111 9.864 ( 0.000 -3.408 5.778) 6.708 10.194 ( 0.000 8.579 -12.774) 15.387 10.333 ( 0.000 -4.447 -13.295) 14.019 10.590 ( 0.000 5.227 -1.407) 5.413 10.678 ( 0.000 -2.725 -2.667) 3.813 12.269 ( 0.000 15.848 -16.158) 22.632 12.556 ( 0.000 -3.755 -8.255) 9.069 12.625 ( 0.000 1.643 -13.291) 13.392 12.885 ( 0.000 -15.085 -8.437) 17.284 ======================= Grid point 86 (35/60) ======================= q-point: ( 0.25 0.43 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.455 ( 3.260 11.137 4.670) 12.509 1.540 ( 0.714 9.873 3.277) 10.427 1.646 ( 1.193 -5.428 0.783) 5.612 1.709 ( -0.755 -5.099 0.514) 5.181 1.785 ( -3.716 6.421 3.067) 8.027 1.808 ( -4.058 3.349 2.200) 5.703 1.904 ( -0.026 -3.975 1.961) 4.433 1.924 ( -1.052 -6.291 1.267) 6.503 2.563 ( 2.827 1.802 -0.065) 3.353 2.604 ( 2.403 -1.696 -0.257) 2.953 2.716 ( -2.720 1.686 2.124) 3.841 2.726 ( -2.560 0.720 1.898) 3.267 3.016 ( 5.473 -0.182 1.855) 5.781 3.034 ( 5.729 -1.666 1.153) 6.077 3.425 ( -10.604 0.593 -2.196) 10.845 3.445 ( -9.667 -1.187 -3.289) 10.280 3.677 ( 2.903 10.611 -0.717) 11.024 3.830 ( -2.383 8.345 -1.533) 8.813 3.901 ( -0.162 -2.674 -0.596) 2.745 4.052 ( -1.936 1.422 -1.853) 3.034 4.121 ( 4.921 3.901 -3.428) 7.154 4.239 ( 5.368 -1.852 -6.276) 8.464 4.403 ( -1.654 8.133 -4.195) 9.300 4.431 ( 1.078 4.690 -1.880) 5.166 4.594 ( 5.690 -1.292 0.712) 5.878 4.632 ( 9.465 -0.398 -5.630) 11.020 4.815 ( -0.828 1.799 -0.064) 1.981 4.945 ( 4.605 -1.101 -3.292) 5.766 5.065 ( 1.172 3.655 -3.484) 5.184 5.332 ( -2.231 2.039 -1.397) 3.329 5.385 ( -2.797 0.211 -7.649) 8.147 5.418 ( 1.909 -1.975 -6.165) 6.749 5.487 ( -4.389 -7.594 -6.355) 10.831 5.512 ( -2.967 -0.875 -2.782) 4.160 5.668 ( -6.179 -2.966 0.334) 6.862 5.719 ( -5.183 -8.508 -0.475) 9.974 5.931 ( -0.006 1.813 -1.879) 2.612 5.999 ( 0.834 -2.457 -3.510) 4.365 6.112 ( -5.931 1.552 2.916) 6.788 6.136 ( -1.801 -0.902 3.879) 4.371 6.353 ( 9.292 2.041 6.757) 11.669 6.411 ( 8.408 -2.937 4.367) 9.920 6.678 ( -4.113 4.851 9.232) 11.210 6.801 ( -4.456 -6.564 8.290) 11.474 7.243 ( 1.572 3.616 -2.001) 4.422 7.270 ( 1.224 3.587 3.001) 4.835 7.367 ( -1.442 -2.163 -1.679) 3.095 7.396 ( -1.665 -2.911 3.259) 4.676 8.438 ( 3.391 1.178 0.001) 3.590 8.462 ( 0.708 -0.659 0.488) 1.083 8.510 ( -0.957 2.651 2.748) 3.936 8.601 ( -1.394 -4.875 3.026) 5.905 8.646 ( 2.783 3.332 1.396) 4.561 8.752 ( 3.300 -5.876 1.636) 6.935 8.831 ( -4.293 2.301 0.901) 4.954 8.872 ( -1.002 -1.814 1.468) 2.540 9.035 ( 3.278 11.943 -0.258) 12.388 9.199 ( -1.752 12.070 2.236) 12.399 9.309 ( 1.390 -9.074 0.180) 9.181 9.404 ( -0.329 -0.079 3.848) 3.862 9.483 ( 4.656 1.985 2.825) 5.797 9.632 ( -0.729 -8.116 0.570) 8.169 9.757 ( -3.642 0.077 3.569) 5.100 9.789 ( -5.677 -3.052 4.094) 7.636 10.261 ( 5.208 9.245 -9.215) 14.054 10.409 ( 5.244 -3.269 -9.539) 11.366 10.527 ( -4.276 5.862 -2.305) 7.613 10.656 ( -2.598 -4.967 -3.351) 6.530 12.334 ( 5.339 13.582 -15.998) 21.654 12.557 ( -1.860 8.305 -11.887) 14.620 12.621 ( 1.697 -10.083 -10.573) 14.708 12.833 ( -4.463 -14.079 -8.973) 17.282 ======================= Grid point 87 (36/60) ======================= q-point: (-0.50 0.43 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.530 ( -2.465 8.213 2.705) 8.991 1.530 ( 2.465 8.213 2.705) 8.991 1.684 ( -2.147 -4.235 0.410) 4.766 1.684 ( 2.147 -4.235 0.410) 4.766 1.736 ( -1.287 7.137 4.292) 8.427 1.736 ( 1.287 7.137 4.292) 8.427 1.905 ( -0.409 -6.994 1.897) 7.258 1.905 ( 0.409 -6.994 1.897) 7.258 2.640 ( -3.866 1.749 0.820) 4.322 2.640 ( 3.866 1.749 0.820) 4.322 2.665 ( -2.922 -0.400 0.803) 3.056 2.665 ( 2.922 -0.400 0.803) 3.056 3.184 ( -6.187 0.752 0.308) 6.240 3.184 ( 6.187 0.752 0.308) 6.240 3.219 ( -6.497 -2.493 -1.679) 7.159 3.219 ( 6.497 -2.493 -1.679) 7.159 3.752 ( -3.771 11.553 -1.954) 12.309 3.752 ( 3.771 11.553 -1.954) 12.309 3.960 ( -4.295 -6.564 0.122) 7.845 3.960 ( 4.295 -6.564 0.122) 7.845 4.281 ( -7.682 8.909 -3.888) 12.390 4.281 ( 7.682 8.909 -3.888) 12.390 4.374 ( -5.351 1.281 -4.398) 7.044 4.374 ( 5.351 1.281 -4.398) 7.044 4.724 ( -3.047 8.279 0.964) 8.875 4.724 ( 3.047 8.279 0.964) 8.875 4.912 ( -8.297 -6.152 -3.669) 10.961 4.912 ( 8.297 -6.152 -3.669) 10.961 5.181 ( -9.771 6.991 -6.406) 13.615 5.181 ( 9.771 6.991 -6.406) 13.615 5.374 ( -3.684 -6.271 -6.994) 10.090 5.374 ( 3.684 -6.271 -6.994) 10.090 5.501 ( -0.556 -2.506 -0.390) 2.596 5.501 ( 0.556 -2.506 -0.390) 2.596 5.593 ( -3.363 -6.854 -1.719) 7.825 5.593 ( 3.363 -6.854 -1.719) 7.825 5.976 ( -3.573 4.197 0.038) 5.513 5.976 ( 3.573 4.197 0.038) 5.513 6.070 ( -3.130 -3.951 -0.295) 5.049 6.070 ( 3.130 -3.951 -0.295) 5.049 6.539 ( -6.759 3.638 7.902) 11.016 6.539 ( 6.759 3.638 7.902) 11.016 6.642 ( -9.181 -5.767 6.793) 12.794 6.642 ( 9.181 -5.767 6.793) 12.794 7.277 ( -1.069 4.586 1.698) 5.005 7.277 ( 1.069 4.586 1.698) 5.005 7.359 ( -1.174 -3.183 0.503) 3.430 7.359 ( 1.174 -3.183 0.503) 3.430 8.476 ( -0.968 2.818 1.683) 3.422 8.476 ( 0.968 2.818 1.683) 3.422 8.542 ( -3.674 -2.774 2.079) 5.051 8.542 ( 3.674 -2.774 2.079) 5.051 8.728 ( -4.524 3.660 0.894) 5.888 8.728 ( 4.524 3.660 0.894) 5.888 8.829 ( -3.054 -5.156 1.398) 6.154 8.829 ( 3.054 -5.156 1.398) 6.154 9.125 ( -4.449 12.299 0.450) 13.086 9.125 ( 4.449 12.299 0.450) 13.086 9.366 ( -3.083 -7.111 1.872) 7.973 9.366 ( 3.083 -7.111 1.872) 7.973 9.597 ( -4.516 2.832 1.725) 5.603 9.597 ( 4.516 2.832 1.725) 5.603 9.699 ( -0.572 -5.074 3.135) 5.992 9.699 ( 0.572 -5.074 3.135) 5.992 10.386 ( -5.674 9.945 -5.105) 12.536 10.386 ( 5.674 9.945 -5.105) 12.536 10.563 ( -5.503 -6.496 -5.237) 9.995 10.563 ( 5.503 -6.496 -5.237) 9.995 12.464 ( -5.782 10.809 -14.858) 19.262 12.464 ( 5.782 10.809 -14.858) 19.262 12.714 ( -5.718 -12.369 -9.483) 16.602 12.714 ( 5.718 -12.369 -9.483) 16.602 ======================= Grid point 105 (37/60) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.192 ( 0.000 0.000 11.940) 11.940 1.254 ( 0.000 0.000 12.745) 12.745 1.515 ( 0.000 0.000 -1.050) 1.050 1.678 ( 0.000 0.000 2.116) 2.116 1.864 ( 0.000 0.000 6.775) 6.775 1.878 ( 0.000 0.000 7.886) 7.886 1.974 ( 0.000 0.000 4.439) 4.439 2.211 ( 0.000 0.000 -1.493) 1.493 2.373 ( 0.000 0.000 3.631) 3.631 2.532 ( 0.000 0.000 -0.989) 0.989 2.879 ( 0.000 0.000 -1.107) 1.107 2.898 ( 0.000 0.000 0.942) 0.942 2.904 ( 0.000 0.000 -0.076) 0.076 2.922 ( 0.000 0.000 2.243) 2.243 3.120 ( 0.000 0.000 -0.727) 0.727 3.132 ( 0.000 0.000 -3.910) 3.910 3.318 ( 0.000 0.000 -10.099) 10.099 3.389 ( 0.000 0.000 4.963) 4.963 3.543 ( 0.000 0.000 1.366) 1.366 3.747 ( 0.000 0.000 0.415) 0.415 3.769 ( 0.000 0.000 1.146) 1.146 3.897 ( 0.000 0.000 -13.617) 13.617 4.115 ( 0.000 0.000 0.699) 0.699 4.407 ( 0.000 0.000 -3.552) 3.552 4.503 ( 0.000 0.000 -8.124) 8.124 4.706 ( 0.000 0.000 3.502) 3.502 4.741 ( 0.000 0.000 -5.781) 5.781 4.935 ( 0.000 0.000 -2.584) 2.584 5.079 ( 0.000 0.000 3.283) 3.283 5.211 ( 0.000 0.000 -5.307) 5.307 5.228 ( 0.000 0.000 -0.400) 0.400 5.469 ( 0.000 0.000 0.717) 0.717 5.500 ( 0.000 0.000 -12.125) 12.125 5.637 ( 0.000 0.000 -0.565) 0.565 5.818 ( 0.000 0.000 0.089) 0.089 5.926 ( 0.000 0.000 5.731) 5.731 5.987 ( 0.000 0.000 -1.412) 1.412 6.139 ( 0.000 0.000 -3.684) 3.684 6.207 ( 0.000 0.000 2.582) 2.582 6.334 ( 0.000 0.000 -1.961) 1.961 6.550 ( 0.000 0.000 8.220) 8.220 6.642 ( 0.000 0.000 4.932) 4.932 6.721 ( 0.000 0.000 6.751) 6.751 6.754 ( 0.000 0.000 13.285) 13.285 6.969 ( 0.000 0.000 0.713) 0.713 7.444 ( 0.000 0.000 -6.117) 6.117 7.495 ( 0.000 0.000 -5.150) 5.150 7.511 ( 0.000 0.000 -7.526) 7.526 8.310 ( 0.000 0.000 -1.348) 1.348 8.322 ( 0.000 0.000 -2.158) 2.158 8.429 ( 0.000 0.000 -1.490) 1.490 8.466 ( 0.000 0.000 -3.699) 3.699 8.549 ( 0.000 0.000 2.734) 2.734 8.605 ( 0.000 0.000 1.557) 1.557 8.675 ( 0.000 0.000 -0.754) 0.754 8.714 ( 0.000 0.000 -1.604) 1.604 8.963 ( 0.000 0.000 0.880) 0.880 9.007 ( 0.000 0.000 2.254) 2.254 9.055 ( 0.000 0.000 0.884) 0.884 9.133 ( 0.000 0.000 -0.017) 0.017 9.772 ( 0.000 0.000 7.219) 7.219 9.779 ( 0.000 0.000 1.885) 1.885 9.819 ( 0.000 0.000 1.681) 1.681 9.972 ( 0.000 0.000 0.939) 0.939 10.015 ( 0.000 0.000 2.159) 2.159 10.358 ( 0.000 0.000 -4.918) 4.918 10.365 ( 0.000 0.000 0.925) 0.925 10.607 ( 0.000 0.000 1.870) 1.870 11.280 ( 0.000 0.000 -12.171) 12.171 11.818 ( 0.000 0.000 -20.289) 20.289 13.138 ( 0.000 0.000 4.135) 4.135 13.522 ( 0.000 0.000 -6.990) 6.990 ======================= Grid point 106 (38/60) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.243 ( 4.336 0.000 9.881) 10.790 1.317 ( 5.093 0.000 10.906) 12.036 1.470 ( -3.929 0.000 0.812) 4.012 1.580 ( -6.248 0.000 4.199) 7.528 1.894 ( 1.429 0.000 8.805) 8.921 1.927 ( 1.755 0.000 6.679) 6.906 2.015 ( 4.747 0.000 1.223) 4.902 2.196 ( -1.563 0.000 -1.152) 1.941 2.389 ( 1.474 0.000 3.128) 3.458 2.500 ( -2.634 0.000 0.206) 2.642 2.894 ( 1.997 0.000 -2.295) 3.042 2.910 ( 0.873 0.000 1.019) 1.342 2.933 ( 1.249 0.000 0.830) 1.500 2.965 ( 1.699 0.000 0.354) 1.735 3.142 ( 3.729 0.000 -2.211) 4.335 3.168 ( 3.553 0.000 -3.549) 5.022 3.368 ( 4.278 0.000 -9.127) 10.080 3.425 ( 2.671 0.000 3.974) 4.788 3.465 ( -5.468 0.000 2.782) 6.135 3.625 ( -10.248 0.000 -2.038) 10.448 3.706 ( -10.842 0.000 -3.460) 11.381 3.712 ( -5.524 0.000 -1.370) 5.691 4.218 ( 7.592 0.000 -0.924) 7.648 4.508 ( 0.475 0.000 -7.645) 7.660 4.544 ( 5.825 0.000 -3.260) 6.675 4.743 ( 2.174 0.000 -8.589) 8.860 4.771 ( 5.999 0.000 4.422) 7.453 4.989 ( 3.963 0.000 -1.618) 4.281 5.061 ( -2.047 0.000 3.139) 3.747 5.167 ( -3.878 0.000 -4.074) 5.625 5.173 ( -4.993 0.000 -1.127) 5.119 5.396 ( -9.122 0.000 -8.724) 12.622 5.471 ( 0.459 0.000 1.003) 1.104 5.590 ( -4.141 0.000 1.945) 4.575 5.821 ( 1.902 0.000 -3.808) 4.256 5.863 ( 1.887 0.000 2.865) 3.430 6.033 ( 0.303 0.000 -0.951) 0.999 6.063 ( -6.163 0.000 -4.709) 7.756 6.079 ( -6.287 0.000 -1.715) 6.517 6.267 ( -6.410 0.000 -3.014) 7.084 6.622 ( 4.718 0.000 8.049) 9.330 6.679 ( 1.758 0.000 8.252) 8.437 6.802 ( 6.161 0.000 6.526) 8.975 6.975 ( -0.190 0.000 2.269) 2.277 7.001 ( 17.368 0.000 12.971) 21.677 7.435 ( -1.045 0.000 -8.385) 8.450 7.473 ( -1.930 0.000 -1.056) 2.200 7.522 ( 0.183 0.000 -5.001) 5.004 8.270 ( -1.720 0.000 -2.513) 3.045 8.296 ( -2.236 0.000 -2.833) 3.609 8.461 ( 2.392 0.000 -0.848) 2.538 8.496 ( 1.056 0.000 -1.963) 2.229 8.516 ( -0.621 0.000 1.024) 1.198 8.630 ( 2.986 0.000 2.379) 3.818 8.698 ( -4.986 0.000 -3.334) 5.997 8.757 ( 6.883 0.000 -2.378) 7.283 8.913 ( -7.194 0.000 2.881) 7.749 9.014 ( 6.495 0.000 2.889) 7.108 9.086 ( -4.802 0.000 -1.637) 5.074 9.118 ( 3.538 0.000 1.985) 4.057 9.709 ( -2.609 0.000 3.042) 4.008 9.796 ( 1.479 0.000 2.375) 2.798 9.831 ( 0.571 0.000 1.867) 1.952 9.925 ( -4.656 0.000 1.084) 4.780 10.040 ( 1.294 0.000 0.410) 1.357 10.165 ( -7.232 0.000 -2.866) 7.780 10.548 ( 7.285 0.000 -1.028) 7.357 10.687 ( 3.742 0.000 -2.567) 4.538 11.373 ( 9.273 0.000 -12.262) 15.373 11.788 ( -3.544 0.000 -19.186) 19.510 13.158 ( 2.275 0.000 3.215) 3.939 13.430 ( -7.483 0.000 -4.649) 8.810 ======================= Grid point 107 (39/60) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.359 ( -5.749 0.000 5.247) 7.784 1.359 ( 5.749 0.000 5.247) 7.784 1.444 ( -6.150 0.000 7.469) 9.675 1.444 ( 6.150 0.000 7.469) 9.675 1.927 ( -1.131 0.000 7.180) 7.269 1.927 ( 1.131 0.000 7.180) 7.269 2.130 ( -4.563 0.000 -0.141) 4.566 2.130 ( 4.563 0.000 -0.141) 4.566 2.437 ( -2.780 0.000 1.908) 3.372 2.437 ( 2.780 0.000 1.908) 3.372 2.930 ( -0.890 0.000 1.327) 1.598 2.930 ( 0.890 0.000 1.327) 1.598 2.951 ( -2.464 0.000 -2.953) 3.846 2.951 ( 2.464 0.000 -2.953) 3.846 3.292 ( -7.180 0.000 -1.124) 7.268 3.292 ( 7.180 0.000 -1.124) 7.268 3.320 ( -11.517 0.000 -5.194) 12.634 3.320 ( 11.517 0.000 -5.194) 12.634 3.544 ( -4.979 0.000 4.607) 6.783 3.544 ( 4.979 0.000 4.607) 6.783 3.546 ( -8.592 0.000 -3.692) 9.352 3.546 ( 8.592 0.000 -3.692) 9.352 4.395 ( -7.839 0.000 -3.095) 8.428 4.395 ( 7.839 0.000 -3.095) 8.428 4.715 ( -7.179 0.000 -6.115) 9.430 4.715 ( 7.179 0.000 -6.115) 9.430 4.941 ( -8.211 0.000 4.559) 9.392 4.941 ( 8.211 0.000 4.559) 9.392 5.080 ( -3.671 0.000 -1.928) 4.147 5.080 ( 3.671 0.000 -1.928) 4.147 5.180 ( -7.966 0.000 -6.062) 10.010 5.180 ( 7.966 0.000 -6.062) 10.010 5.505 ( -2.882 0.000 1.496) 3.247 5.505 ( 2.882 0.000 1.496) 3.247 5.916 ( -6.303 0.000 -5.596) 8.429 5.916 ( 6.303 0.000 -5.596) 8.429 5.965 ( -4.269 0.000 1.099) 4.408 5.965 ( 4.269 0.000 1.099) 4.408 6.101 ( -6.497 0.000 -4.254) 7.766 6.101 ( 6.497 0.000 -4.254) 7.766 6.692 ( -1.260 0.000 8.352) 8.446 6.692 ( 1.260 0.000 8.352) 8.446 6.928 ( -4.368 0.000 4.981) 6.625 6.928 ( 4.368 0.000 4.981) 6.625 7.327 ( -10.246 0.000 7.485) 12.689 7.327 ( 10.246 0.000 7.485) 12.689 7.482 ( -2.843 0.000 -5.876) 6.528 7.482 ( 2.843 0.000 -5.876) 6.528 8.259 ( -0.768 0.000 -3.142) 3.235 8.259 ( 0.768 0.000 -3.142) 3.235 8.497 ( -0.809 0.000 -0.899) 1.210 8.497 ( 0.809 0.000 -0.899) 1.210 8.566 ( -5.118 0.000 -2.007) 5.498 8.566 ( 5.118 0.000 -2.007) 5.498 8.746 ( -7.213 0.000 3.015) 7.817 8.746 ( 7.213 0.000 3.015) 7.817 8.934 ( -8.376 0.000 -2.993) 8.894 8.934 ( 8.376 0.000 -2.993) 8.894 9.135 ( -2.946 0.000 4.005) 4.972 9.135 ( 2.946 0.000 4.005) 4.972 9.768 ( -7.609 0.000 -1.544) 7.764 9.768 ( 7.609 0.000 -1.544) 7.764 9.827 ( -1.016 0.000 2.379) 2.587 9.827 ( 1.016 0.000 2.379) 2.587 10.071 ( -2.071 0.000 -1.562) 2.594 10.071 ( 2.071 0.000 -1.562) 2.594 10.678 ( -4.076 0.000 -2.901) 5.003 10.678 ( 4.076 0.000 -2.901) 5.003 11.627 ( -11.176 0.000 -15.942) 19.470 11.627 ( 11.176 0.000 -15.942) 19.470 13.258 ( -6.943 0.000 0.008) 6.943 13.258 ( 6.943 0.000 0.008) 6.943 ======================= Grid point 110 (40/60) ======================= q-point: ( 0.00 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.256 ( 0.000 5.289 12.471) 13.546 1.302 ( 0.000 4.558 10.974) 11.883 1.585 ( 0.000 5.211 -1.246) 5.358 1.681 ( 0.000 0.803 0.591) 0.997 1.865 ( 0.000 0.366 6.178) 6.188 1.888 ( 0.000 0.764 7.150) 7.191 1.933 ( 0.000 -2.386 2.945) 3.790 2.170 ( 0.000 -3.526 -0.960) 3.654 2.472 ( 0.000 6.438 3.151) 7.168 2.575 ( 0.000 3.383 -0.469) 3.415 2.754 ( 0.000 -5.741 0.864) 5.805 2.795 ( 0.000 -5.084 -0.068) 5.084 2.982 ( 0.000 3.696 1.184) 3.881 3.071 ( 0.000 6.949 2.236) 7.300 3.140 ( 0.000 3.997 -3.002) 4.999 3.219 ( 0.000 7.173 -4.281) 8.354 3.359 ( 0.000 0.601 1.134) 1.284 3.387 ( 0.000 3.983 -7.211) 8.238 3.687 ( 0.000 10.809 -0.716) 10.833 3.756 ( 0.000 1.264 0.854) 1.525 3.886 ( 0.000 9.463 1.889) 9.649 3.969 ( 0.000 6.776 -10.334) 12.357 4.086 ( 0.000 -2.045 1.281) 2.413 4.400 ( 0.000 -0.628 -2.148) 2.238 4.448 ( 0.000 -3.035 -4.818) 5.694 4.602 ( 0.000 -9.581 -4.049) 10.401 4.767 ( 0.000 3.986 0.931) 4.094 4.985 ( 0.000 -0.870 -8.941) 8.983 5.078 ( 0.000 0.119 1.903) 1.907 5.184 ( 0.000 -3.933 -1.044) 4.069 5.223 ( 0.000 4.537 -4.175) 6.166 5.398 ( 0.000 -2.876 -3.178) 4.286 5.579 ( 0.000 -5.287 2.324) 5.776 5.616 ( 0.000 5.257 -9.768) 11.093 5.830 ( 0.000 0.147 -0.707) 0.722 5.944 ( 0.000 0.911 3.929) 4.033 5.955 ( 0.000 -3.884 1.641) 4.217 6.092 ( 0.000 -3.050 -2.283) 3.810 6.209 ( 0.000 0.640 2.356) 2.442 6.273 ( 0.000 -3.906 -2.934) 4.885 6.518 ( 0.000 -3.159 9.243) 9.768 6.561 ( 0.000 -6.130 6.737) 9.109 6.764 ( 0.000 2.802 10.418) 10.789 6.845 ( 0.000 8.806 5.033) 10.143 7.046 ( 0.000 5.873 2.272) 6.297 7.374 ( 0.000 -7.456 -2.508) 7.867 7.451 ( 0.000 -2.286 -7.843) 8.169 7.457 ( 0.000 -3.414 -5.519) 6.489 8.375 ( 0.000 3.472 1.043) 3.626 8.470 ( 0.000 10.176 -3.375) 10.721 8.474 ( 0.000 3.512 -1.174) 3.703 8.488 ( 0.000 -2.047 2.196) 3.003 8.582 ( 0.000 7.012 -3.110) 7.671 8.702 ( 0.000 0.288 -0.678) 0.737 8.747 ( 0.000 6.060 -1.032) 6.147 8.786 ( 0.000 12.156 -2.743) 12.461 8.930 ( 0.000 -2.445 1.692) 2.973 9.009 ( 0.000 -3.329 2.229) 4.007 9.074 ( 0.000 7.950 0.582) 7.972 9.089 ( 0.000 -2.276 1.542) 2.749 9.714 ( 0.000 -3.525 5.554) 6.579 9.801 ( 0.000 0.564 0.523) 0.769 9.818 ( 0.000 -0.036 1.104) 1.105 9.958 ( 0.000 -1.587 1.556) 2.222 10.071 ( 0.000 3.022 2.669) 4.032 10.316 ( 0.000 -3.989 -5.686) 6.946 10.367 ( 0.000 0.965 0.270) 1.002 10.626 ( 0.000 1.569 0.674) 1.708 11.334 ( 0.000 5.849 -12.213) 13.541 11.875 ( 0.000 5.283 -19.881) 20.571 13.049 ( 0.000 -8.128 3.129) 8.709 13.400 ( 0.000 -10.973 -6.787) 12.903 ======================= Grid point 111 (41/60) ======================= q-point: ( 0.25 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.306 ( 4.308 5.076 10.474) 12.411 1.355 ( 4.154 3.634 9.430) 10.926 1.546 ( -3.276 5.633 0.715) 6.555 1.609 ( -5.337 3.203 2.843) 6.843 1.871 ( 0.678 -3.705 5.762) 6.884 1.887 ( -0.035 -0.525 7.261) 7.280 2.002 ( 4.673 -1.016 1.016) 4.889 2.152 ( -1.643 -3.600 -0.778) 4.033 2.482 ( 0.965 6.299 2.659) 6.905 2.554 ( -1.687 4.138 0.184) 4.473 2.765 ( 0.961 -6.197 0.391) 6.283 2.804 ( 0.170 -6.047 0.246) 6.054 3.025 ( 3.098 5.065 -0.054) 5.938 3.091 ( 1.533 6.674 0.709) 6.885 3.146 ( 1.123 2.467 -3.734) 4.614 3.236 ( 2.857 4.305 -2.624) 5.795 3.371 ( -1.553 -1.473 -2.744) 3.480 3.434 ( 3.449 3.732 -3.617) 6.237 3.594 ( -4.822 8.148 2.265) 9.735 3.684 ( -4.044 7.652 -2.246) 8.942 3.802 ( -10.129 9.568 -0.869) 13.960 3.862 ( -3.771 11.542 -0.964) 12.180 4.195 ( 7.651 -2.000 -1.091) 7.983 4.458 ( 1.599 -3.324 -5.435) 6.568 4.507 ( 3.255 -3.808 -1.827) 5.332 4.658 ( 5.704 -4.619 -6.744) 9.968 4.823 ( 5.502 3.218 1.320) 6.509 4.993 ( 0.142 -4.257 -5.819) 7.212 5.081 ( -0.080 -0.020 0.733) 0.738 5.105 ( -6.394 -2.432 0.774) 6.885 5.197 ( -2.675 4.889 -3.531) 6.598 5.345 ( -4.760 -2.406 -3.608) 6.440 5.531 ( -1.207 -0.952 0.778) 1.723 5.617 ( -2.012 4.158 -3.829) 6.000 5.788 ( -0.243 -1.459 -4.004) 4.269 5.914 ( -0.138 0.940 2.796) 2.953 5.950 ( -1.495 -4.162 -2.648) 5.155 6.067 ( -3.963 -1.935 -0.872) 4.495 6.084 ( -5.653 0.092 -0.704) 5.697 6.235 ( -4.352 -2.369 -2.677) 5.632 6.597 ( 3.174 -4.492 7.921) 9.644 6.659 ( 3.809 3.194 8.146) 9.543 6.777 ( 8.257 -4.797 7.245) 11.987 6.965 ( 3.722 3.392 4.282) 6.610 7.099 ( 6.138 5.556 6.967) 10.820 7.368 ( -1.717 -8.300 -0.963) 8.531 7.400 ( -1.311 -2.216 -6.633) 7.115 7.484 ( -0.174 -2.882 -3.804) 4.775 8.345 ( -0.901 4.818 -0.372) 4.915 8.426 ( -3.151 6.710 -0.162) 7.414 8.485 ( 0.504 1.091 0.066) 1.203 8.550 ( 4.287 3.715 -1.961) 6.002 8.590 ( -0.643 5.884 -1.915) 6.221 8.636 ( -2.991 1.868 -1.045) 3.678 8.777 ( 0.900 7.158 -0.964) 7.279 8.804 ( 3.312 5.367 -1.429) 6.467 8.954 ( -4.038 1.036 2.315) 4.768 9.015 ( 5.025 -0.659 1.259) 5.222 9.057 ( -3.426 -0.901 0.492) 3.577 9.136 ( 4.687 6.419 1.696) 8.127 9.673 ( -2.041 -3.311 2.894) 4.848 9.790 ( 0.659 -0.338 1.281) 1.480 9.844 ( 0.648 1.456 1.624) 2.275 9.916 ( -4.806 -1.793 0.561) 5.160 10.055 ( -0.567 0.267 0.735) 0.966 10.161 ( -6.123 0.618 -3.116) 6.898 10.517 ( 7.207 -2.809 -1.562) 7.891 10.683 ( 2.008 -0.620 -3.111) 3.755 11.446 ( 10.021 6.984 -12.700) 17.621 11.845 ( -3.421 5.236 -18.894) 19.902 13.066 ( 1.904 -8.470 2.178) 8.950 13.315 ( -6.969 -10.404 -4.905) 13.448 ======================= Grid point 112 (42/60) ======================= q-point: (-0.50 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.410 ( -3.088 3.521 6.461) 7.980 1.410 ( 3.088 3.521 6.461) 7.980 1.499 ( -2.915 5.416 5.410) 8.191 1.499 ( 2.915 5.416 5.410) 8.191 1.884 ( -0.367 -3.096 6.145) 6.890 1.884 ( 0.367 -3.096 6.145) 6.890 2.096 ( -3.542 -2.642 -0.329) 4.431 2.096 ( 3.542 -2.642 -0.329) 4.431 2.513 ( -1.802 5.443 1.474) 5.920 2.513 ( 1.802 5.443 1.474) 5.920 2.790 ( -1.158 -6.627 0.293) 6.734 2.790 ( 1.158 -6.627 0.293) 6.734 3.079 ( -1.920 7.246 -2.079) 7.779 3.079 ( 1.920 7.246 -2.079) 7.779 3.259 ( -6.943 -2.735 -4.317) 8.621 3.259 ( 6.943 -2.735 -4.317) 8.621 3.360 ( -6.819 1.970 0.163) 7.099 3.360 ( 6.819 1.970 0.163) 7.099 3.619 ( -4.689 9.953 1.454) 11.098 3.619 ( 4.689 9.953 1.454) 11.098 3.732 ( -6.372 13.414 -1.595) 14.936 3.732 ( 6.372 13.414 -1.595) 14.936 4.364 ( -7.154 -3.009 -2.998) 8.320 4.364 ( 7.154 -3.009 -2.998) 8.320 4.663 ( -7.144 -3.224 -4.103) 8.847 4.663 ( 7.144 -3.224 -4.103) 8.847 4.947 ( -4.464 -2.088 -1.384) 5.119 4.947 ( 4.464 -2.088 -1.384) 5.119 5.059 ( -2.158 0.258 0.152) 2.179 5.059 ( 2.158 0.258 0.152) 2.179 5.201 ( -5.861 1.653 -3.250) 6.903 5.201 ( 5.861 1.653 -3.250) 6.903 5.553 ( -2.604 3.293 -0.681) 4.253 5.553 ( 2.604 3.293 -0.681) 4.253 5.846 ( -4.470 -5.039 -5.215) 8.519 5.846 ( 4.470 -5.039 -5.215) 8.519 5.967 ( -3.387 -0.794 1.673) 3.860 5.967 ( 3.387 -0.794 1.673) 3.860 6.112 ( -5.610 0.125 -3.618) 6.676 6.112 ( 5.610 0.125 -3.618) 6.676 6.659 ( -1.900 -1.269 8.224) 8.535 6.659 ( 1.900 -1.269 8.224) 8.535 6.954 ( -4.422 0.614 3.344) 5.578 6.954 ( 4.422 0.614 3.344) 5.578 7.269 ( -6.990 -3.855 6.126) 10.062 7.269 ( 6.990 -3.855 6.126) 10.062 7.433 ( -3.400 -3.214 -3.982) 6.144 7.433 ( 3.400 -3.214 -3.982) 6.144 8.362 ( -2.275 6.137 -0.651) 6.578 8.362 ( 2.275 6.137 -0.651) 6.578 8.525 ( -3.238 0.835 -0.435) 3.372 8.525 ( 3.238 0.835 -0.435) 3.372 8.610 ( -1.010 5.086 -2.041) 5.573 8.610 ( 1.010 5.086 -2.041) 5.573 8.833 ( -4.627 6.279 0.836) 7.845 8.833 ( 4.627 6.279 0.836) 7.845 8.936 ( -6.234 1.516 -1.378) 6.562 8.936 ( 6.234 1.516 -1.378) 6.562 9.142 ( -4.395 2.326 4.125) 6.461 9.142 ( 4.395 2.326 4.125) 6.461 9.737 ( -7.414 -2.787 -1.358) 8.036 9.737 ( 7.414 -2.787 -1.358) 8.036 9.835 ( -1.066 0.524 1.901) 2.242 9.835 ( 1.066 0.524 1.901) 2.242 10.076 ( -2.325 0.508 -1.687) 2.917 10.076 ( 2.325 0.508 -1.687) 2.917 10.651 ( -4.477 -2.502 -3.317) 6.108 10.651 ( 4.477 -2.502 -3.317) 6.108 11.695 ( -10.441 6.161 -16.073) 20.132 11.695 ( 10.441 6.161 -16.073) 20.132 13.154 ( -6.394 -9.338 -0.883) 11.351 13.154 ( 6.394 -9.338 -0.883) 11.351 ======================= Grid point 115 (43/60) ======================= q-point: ( 0.00 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.391 ( 0.000 7.109 10.852) 12.973 1.438 ( 0.000 7.603 6.976) 10.319 1.671 ( 0.000 1.972 -0.930) 2.180 1.721 ( 0.000 2.483 -1.359) 2.831 1.871 ( 0.000 -2.013 4.384) 4.824 1.889 ( 0.000 1.683 4.800) 5.087 1.925 ( 0.000 0.994 1.874) 2.121 2.074 ( 0.000 -5.158 0.150) 5.160 2.537 ( 0.000 -0.272 1.823) 1.843 2.617 ( 0.000 -1.273 0.171) 1.285 2.735 ( 0.000 3.448 1.573) 3.790 2.737 ( 0.000 1.563 0.019) 1.563 3.005 ( 0.000 -0.231 3.296) 3.304 3.126 ( 0.000 -1.715 5.266) 5.538 3.335 ( 0.000 12.003 -4.406) 12.786 3.392 ( 0.000 8.184 -4.034) 9.125 3.425 ( 0.000 2.991 -5.143) 5.950 3.531 ( 0.000 11.343 -5.507) 12.609 3.816 ( 0.000 4.852 2.530) 5.472 3.910 ( 0.000 8.165 -2.156) 8.445 4.038 ( 0.000 -2.770 -1.061) 2.967 4.095 ( 0.000 7.266 -2.675) 7.742 4.116 ( 0.000 4.381 -8.688) 9.730 4.336 ( 0.000 -7.244 -2.470) 7.653 4.460 ( 0.000 0.554 0.567) 0.793 4.500 ( 0.000 10.378 2.061) 10.581 4.819 ( 0.000 -0.122 1.151) 1.157 4.894 ( 0.000 -5.625 -5.759) 8.050 5.079 ( 0.000 -1.504 -1.269) 1.967 5.114 ( 0.000 0.409 -4.045) 4.065 5.314 ( 0.000 -1.634 -10.446) 10.573 5.396 ( 0.000 5.142 -5.126) 7.261 5.431 ( 0.000 -6.863 7.161) 9.919 5.672 ( 0.000 -1.320 -7.926) 8.035 5.808 ( 0.000 -7.663 0.484) 7.678 5.833 ( 0.000 0.492 -4.853) 4.878 5.905 ( 0.000 -5.025 1.785) 5.332 6.016 ( 0.000 -5.934 -1.109) 6.037 6.231 ( 0.000 0.652 -0.590) 0.879 6.242 ( 0.000 2.002 2.461) 3.172 6.422 ( 0.000 -4.747 9.528) 10.645 6.450 ( 0.000 -3.610 5.404) 6.499 6.862 ( 0.000 5.192 11.555) 12.668 7.002 ( 0.000 4.981 4.111) 6.458 7.190 ( 0.000 -7.649 -1.459) 7.787 7.196 ( 0.000 7.620 2.687) 8.080 7.366 ( 0.000 -4.475 -5.974) 7.464 7.459 ( 0.000 2.184 -1.984) 2.951 8.390 ( 0.000 -1.365 0.880) 1.624 8.524 ( 0.000 -3.169 -1.625) 3.561 8.524 ( 0.000 4.251 3.094) 5.258 8.561 ( 0.000 3.588 -0.133) 3.590 8.733 ( 0.000 8.287 -0.905) 8.336 8.744 ( 0.000 -0.514 -0.758) 0.916 8.869 ( 0.000 -2.596 3.528) 4.381 8.870 ( 0.000 2.373 0.648) 2.460 8.917 ( 0.000 1.295 -1.029) 1.654 9.018 ( 0.000 7.743 2.422) 8.113 9.176 ( 0.000 11.593 2.762) 11.918 9.359 ( 0.000 13.267 -2.218) 13.452 9.595 ( 0.000 -7.809 5.198) 9.381 9.810 ( 0.000 -2.020 -0.390) 2.058 9.838 ( 0.000 3.286 -4.769) 5.792 9.900 ( 0.000 -3.104 3.037) 4.343 10.064 ( 0.000 -3.466 3.408) 4.860 10.193 ( 0.000 -6.997 -8.491) 11.002 10.437 ( 0.000 5.107 -1.445) 5.307 10.651 ( 0.000 0.233 -1.778) 1.793 11.568 ( 0.000 16.367 -12.084) 20.345 12.039 ( 0.000 10.159 -18.003) 20.672 12.803 ( 0.000 -14.699 0.125) 14.700 13.085 ( 0.000 -17.667 -7.323) 19.124 ======================= Grid point 116 (44/60) ======================= q-point: ( 0.25 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.427 ( 3.080 6.127 9.017) 11.329 1.465 ( 2.160 6.313 6.369) 9.224 1.652 ( -1.538 3.978 0.370) 4.281 1.704 ( -2.092 3.755 -0.735) 4.361 1.816 ( -1.880 -0.683 5.979) 6.304 1.867 ( -1.954 -1.434 4.433) 5.052 1.980 ( 2.889 -1.115 0.940) 3.236 2.061 ( -1.051 -4.705 0.123) 4.823 2.564 ( 2.177 0.729 1.866) 2.958 2.627 ( 0.490 0.922 0.193) 1.061 2.707 ( -1.635 1.037 1.106) 2.230 2.724 ( -1.351 0.238 0.476) 1.452 3.060 ( 4.753 -0.190 1.849) 5.104 3.141 ( 1.614 -1.577 3.536) 4.195 3.294 ( -4.237 5.989 -4.987) 8.871 3.359 ( -5.882 0.665 -5.803) 8.290 3.385 ( 1.464 10.549 -2.911) 11.041 3.538 ( -1.994 7.507 -1.932) 8.004 3.800 ( 2.935 11.792 1.806) 12.285 3.928 ( 0.630 11.646 -4.035) 12.342 4.035 ( -5.004 6.557 2.428) 8.598 4.091 ( 3.694 5.557 -4.388) 7.986 4.157 ( 1.724 2.619 -1.430) 3.446 4.370 ( -0.841 -5.739 -2.645) 6.375 4.449 ( 6.282 2.504 -4.182) 7.951 4.639 ( 5.863 3.791 -1.078) 7.065 4.831 ( 0.763 -5.694 -1.391) 5.910 4.893 ( 2.255 -0.910 -0.347) 2.457 5.034 ( -5.073 -2.439 -3.294) 6.522 5.097 ( -0.518 1.946 -1.719) 2.647 5.285 ( -2.653 -2.516 -7.945) 8.746 5.347 ( -4.017 5.233 -5.148) 8.368 5.454 ( 2.985 -4.689 2.970) 6.302 5.651 ( -1.221 -2.557 -5.514) 6.200 5.719 ( -3.979 -8.218 -1.853) 9.317 5.828 ( -3.663 -2.910 -4.041) 6.182 5.941 ( 2.896 -1.088 -0.122) 3.096 5.971 ( -2.998 -4.861 0.763) 5.762 6.110 ( -6.560 1.886 1.057) 6.907 6.201 ( -3.707 -0.149 0.218) 3.717 6.528 ( 5.913 -2.023 6.878) 9.294 6.624 ( 14.017 -5.587 7.030) 16.647 6.777 ( -5.188 4.328 9.071) 11.310 7.038 ( -0.558 1.249 4.569) 4.770 7.191 ( 0.733 -4.392 -0.911) 4.545 7.223 ( 1.134 4.543 3.070) 5.599 7.357 ( 0.127 -2.845 -4.011) 4.920 7.447 ( -1.512 0.325 -1.301) 2.021 8.422 ( 2.198 1.220 0.625) 2.591 8.477 ( -1.503 2.218 2.631) 3.755 8.526 ( -0.555 -0.928 -0.387) 1.148 8.585 ( 1.135 3.984 0.431) 4.165 8.711 ( -0.956 4.167 -0.476) 4.302 8.735 ( -1.806 3.687 -1.050) 4.238 8.864 ( 1.185 1.866 0.167) 2.217 8.916 ( 1.231 -0.196 0.723) 1.441 8.946 ( 2.667 -3.492 1.190) 4.552 8.985 ( -2.581 7.217 1.579) 7.826 9.201 ( 3.401 14.039 3.380) 14.835 9.416 ( 3.688 13.119 -0.509) 13.637 9.561 ( -2.177 -7.021 2.866) 7.890 9.788 ( 0.846 -0.830 0.322) 1.229 9.824 ( -6.678 -5.890 0.065) 8.905 9.904 ( -0.237 3.390 1.300) 3.639 10.009 ( 1.355 -2.930 -1.575) 3.592 10.223 ( -2.592 3.749 -4.626) 6.494 10.444 ( 4.224 -2.970 -2.337) 5.668 10.653 ( -1.321 -2.297 -3.967) 4.770 11.678 ( 8.871 14.645 -13.025) 21.513 12.007 ( -3.255 9.991 -17.307) 20.247 12.813 ( 1.355 -14.773 -0.876) 14.860 13.016 ( -5.729 -16.833 -6.300) 18.865 ======================= Grid point 117 (45/60) ======================= q-point: (-0.50 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.491 ( -1.250 4.279 5.601) 7.159 1.491 ( 1.250 4.279 5.601) 7.159 1.641 ( -1.877 6.501 2.740) 7.301 1.641 ( 1.877 6.501 2.740) 7.301 1.822 ( -1.751 -2.503 4.657) 5.570 1.822 ( 1.751 -2.503 4.657) 5.570 2.031 ( -1.799 -3.410 0.113) 3.857 2.031 ( 1.799 -3.410 0.113) 3.857 2.614 ( -1.898 3.494 1.309) 4.185 2.614 ( 1.898 3.494 1.309) 4.185 2.694 ( -0.805 -2.054 0.663) 2.304 2.694 ( 0.805 -2.054 0.663) 2.304 3.192 ( -4.498 0.533 -3.348) 5.632 3.192 ( 4.498 0.533 -3.348) 5.632 3.207 ( -3.347 -1.007 -0.456) 3.524 3.207 ( 3.347 -1.007 -0.456) 3.524 3.456 ( -4.237 9.321 -1.217) 10.311 3.456 ( 4.237 9.321 -1.217) 10.311 3.895 ( -4.717 12.839 0.088) 13.678 3.895 ( 4.717 12.839 0.088) 13.678 4.038 ( -5.921 13.073 -0.042) 14.352 4.038 ( 5.921 13.073 -0.042) 14.352 4.272 ( -6.686 -4.269 -3.659) 8.736 4.272 ( 6.686 -4.269 -3.659) 8.736 4.632 ( -6.986 1.082 -2.747) 7.584 4.632 ( 6.986 1.082 -2.747) 7.584 4.886 ( -3.618 -2.655 -3.254) 5.543 4.886 ( 3.618 -2.655 -3.254) 5.543 5.041 ( -6.557 -1.690 -1.187) 6.875 5.041 ( 6.557 -1.690 -1.187) 6.875 5.256 ( -2.747 2.463 -4.223) 5.608 5.256 ( 2.747 2.463 -4.223) 5.608 5.577 ( -6.555 -2.326 -1.626) 7.143 5.577 ( 6.555 -2.326 -1.626) 7.143 5.708 ( -3.646 -8.420 -4.300) 10.134 5.708 ( 3.646 -8.420 -4.300) 10.134 5.951 ( -1.841 0.797 2.688) 3.354 5.951 ( 1.841 0.797 2.688) 3.354 6.102 ( -4.498 -0.762 -2.018) 4.989 6.102 ( 4.498 -0.762 -2.018) 4.989 6.657 ( -5.730 0.847 7.630) 9.579 6.657 ( 5.730 0.847 7.630) 9.579 6.914 ( -10.577 -4.555 4.872) 12.504 6.914 ( 10.577 -4.555 4.872) 12.504 7.219 ( -1.243 0.320 1.084) 1.681 7.219 ( 1.243 0.320 1.084) 1.681 7.394 ( -2.776 -0.790 -0.842) 3.006 7.394 ( 2.776 -0.790 -0.842) 3.006 8.453 ( -1.159 2.896 1.715) 3.559 8.453 ( 1.159 2.896 1.715) 3.559 8.563 ( -3.140 2.525 -0.119) 4.031 8.563 ( 3.140 2.525 -0.119) 4.031 8.700 ( -0.406 2.611 0.118) 2.645 8.700 ( 0.406 2.611 0.118) 2.645 8.913 ( -2.747 3.655 -0.650) 4.619 8.913 ( 2.747 3.655 -0.650) 4.619 8.956 ( -1.002 -1.039 1.222) 1.892 8.956 ( 1.002 -1.039 1.222) 1.892 9.347 ( -8.228 13.192 4.327) 16.139 9.347 ( 8.228 13.192 4.327) 16.139 9.646 ( -8.331 -5.417 -1.856) 10.109 9.646 ( 8.331 -5.417 -1.856) 10.109 9.840 ( -3.376 -0.656 3.099) 4.629 9.840 ( 3.376 -0.656 3.099) 4.629 10.115 ( -5.821 4.217 -3.696) 8.083 10.115 ( 5.821 4.217 -3.696) 8.083 10.573 ( -5.662 -4.778 -4.384) 8.608 10.573 ( 5.662 -4.778 -4.384) 8.608 11.882 ( -8.311 11.242 -15.401) 20.800 11.882 ( 8.311 11.242 -15.401) 20.800 12.883 ( -5.242 -15.412 -3.578) 16.668 12.883 ( 5.242 -15.412 -3.578) 16.668 ======================= Grid point 120 (46/60) ======================= q-point: ( 0.00 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.544 ( 0.000 6.593 5.602) 8.652 1.596 ( 0.000 5.836 2.457) 6.332 1.666 ( 0.000 -1.550 1.832) 2.399 1.731 ( 0.000 -3.067 0.405) 3.094 1.864 ( 0.000 2.711 2.241) 3.517 1.921 ( 0.000 1.183 3.045) 3.267 1.936 ( 0.000 -0.125 1.580) 1.585 1.959 ( 0.000 -5.390 1.258) 5.534 2.536 ( 0.000 0.777 0.589) 0.975 2.568 ( 0.000 -2.129 -0.163) 2.135 2.797 ( 0.000 2.234 1.294) 2.582 2.803 ( 0.000 1.783 1.954) 2.645 3.012 ( 0.000 1.307 4.725) 4.902 3.063 ( 0.000 -3.204 5.872) 6.689 3.469 ( 0.000 1.447 -5.745) 5.924 3.473 ( 0.000 1.759 -5.750) 6.012 3.640 ( 0.000 13.192 -1.129) 13.241 3.798 ( 0.000 11.532 -6.298) 13.140 3.892 ( 0.000 -8.683 -1.960) 8.901 3.954 ( 0.000 6.140 0.488) 6.159 4.031 ( 0.000 1.905 -0.910) 2.111 4.046 ( 0.000 -8.560 -6.087) 10.503 4.186 ( 0.000 2.167 -8.806) 9.069 4.245 ( 0.000 -2.610 -8.692) 9.075 4.587 ( 0.000 8.648 8.667) 12.243 4.703 ( 0.000 -0.549 7.517) 7.537 4.802 ( 0.000 -1.445 -1.438) 2.038 4.822 ( 0.000 2.816 -2.369) 3.680 5.058 ( 0.000 4.371 2.592) 5.082 5.183 ( 0.000 5.554 -10.440) 11.825 5.236 ( 0.000 -5.541 -10.319) 11.713 5.412 ( 0.000 5.496 3.024) 6.273 5.418 ( 0.000 -13.382 -4.979) 14.278 5.488 ( 0.000 -1.758 -2.715) 3.234 5.761 ( 0.000 -5.021 1.212) 5.165 5.779 ( 0.000 -1.992 -1.501) 2.494 5.852 ( 0.000 -4.331 -4.573) 6.299 5.855 ( 0.000 -0.121 -7.827) 7.828 6.268 ( 0.000 1.575 1.363) 2.083 6.275 ( 0.000 0.840 2.722) 2.849 6.363 ( 0.000 -0.379 8.471) 8.480 6.391 ( 0.000 -2.297 5.617) 6.068 6.958 ( 0.000 3.661 10.560) 11.176 7.025 ( 0.000 -2.725 7.911) 8.367 7.136 ( 0.000 3.074 -3.450) 4.620 7.229 ( 0.000 -4.569 -3.526) 5.771 7.388 ( 0.000 6.043 1.197) 6.161 7.477 ( 0.000 -1.596 1.332) 2.079 8.377 ( 0.000 0.766 -0.673) 1.020 8.429 ( 0.000 -3.964 -1.771) 4.341 8.599 ( 0.000 2.833 3.188) 4.265 8.655 ( 0.000 0.965 1.165) 1.513 8.683 ( 0.000 0.677 4.835) 4.883 8.777 ( 0.000 -4.007 3.565) 5.363 8.896 ( 0.000 0.887 1.038) 1.366 8.915 ( 0.000 -0.715 0.653) 0.968 9.000 ( 0.000 13.697 1.299) 13.758 9.238 ( 0.000 2.515 0.188) 2.522 9.345 ( 0.000 2.605 2.897) 3.896 9.494 ( 0.000 5.300 4.714) 7.093 9.507 ( 0.000 -0.562 4.398) 4.434 9.655 ( 0.000 -10.398 -0.819) 10.430 9.897 ( 0.000 2.182 1.901) 2.894 9.932 ( 0.000 4.612 -11.427) 12.323 9.973 ( 0.000 -3.698 4.529) 5.847 10.053 ( 0.000 -5.799 -10.950) 12.391 10.547 ( 0.000 4.677 -2.559) 5.332 10.626 ( 0.000 -2.582 -2.858) 3.851 11.989 ( 0.000 21.551 -9.620) 23.601 12.312 ( 0.000 15.417 -14.208) 20.966 12.435 ( 0.000 -19.486 -4.545) 20.009 12.686 ( 0.000 -18.935 -9.877) 21.357 ======================= Grid point 121 (47/60) ======================= q-point: ( 0.25 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.561 ( 1.421 6.012 4.618) 7.713 1.601 ( 0.248 5.717 2.516) 6.250 1.669 ( 0.389 -2.351 1.132) 2.639 1.717 ( -1.125 -3.131 0.135) 3.330 1.848 ( -1.148 3.667 3.379) 5.116 1.878 ( -2.747 3.011 3.981) 5.697 1.942 ( 0.101 -2.899 1.535) 3.282 1.955 ( -0.439 -4.923 1.641) 5.208 2.574 ( 3.235 0.966 0.896) 3.493 2.603 ( 2.948 -1.608 0.049) 3.358 2.755 ( -3.483 1.952 1.605) 4.304 2.762 ( -3.115 1.353 1.571) 3.742 3.061 ( 3.955 0.558 2.895) 4.933 3.091 ( 2.600 -2.242 3.621) 4.990 3.340 ( -8.368 1.072 -5.469) 10.054 3.364 ( -8.493 -0.760 -4.265) 9.534 3.656 ( 1.738 13.096 -1.428) 13.288 3.769 ( -2.170 12.264 -3.624) 12.971 3.906 ( 1.259 -8.811 0.363) 8.908 3.998 ( 0.292 -4.124 -2.503) 4.833 4.083 ( 4.311 2.105 -1.632) 5.067 4.118 ( 6.748 2.265 -3.251) 7.825 4.269 ( 6.487 6.468 -6.657) 11.324 4.372 ( 3.825 -0.252 -5.860) 7.002 4.545 ( 1.999 5.685 1.275) 6.160 4.666 ( -0.812 -5.830 3.607) 6.904 4.855 ( 0.873 9.325 0.679) 9.390 4.888 ( 5.213 1.948 0.321) 5.575 5.029 ( -3.560 2.895 -1.262) 4.759 5.162 ( -1.123 2.784 -9.066) 9.551 5.195 ( -3.486 -4.887 -9.690) 11.399 5.352 ( -5.081 -11.450 -5.634) 13.735 5.410 ( 1.185 2.194 0.736) 2.600 5.463 ( -1.110 -3.542 -1.936) 4.187 5.637 ( -7.040 -1.313 -3.112) 7.809 5.704 ( -7.302 -7.474 -2.393) 10.720 5.900 ( 4.092 -0.627 -0.360) 4.156 5.924 ( 5.304 -1.077 -2.038) 5.784 6.172 ( -6.455 3.042 2.649) 7.611 6.208 ( -5.281 -0.200 2.430) 5.817 6.505 ( 8.770 -0.180 6.568) 10.958 6.530 ( 11.213 -2.773 6.464) 13.237 6.872 ( -6.630 4.566 8.860) 11.971 6.974 ( -5.294 -5.029 7.432) 10.419 7.187 ( 3.846 3.123 -2.505) 5.552 7.271 ( 3.447 -4.102 -2.797) 6.044 7.355 ( -2.770 5.564 0.601) 6.245 7.443 ( -2.992 -2.038 0.841) 3.716 8.436 ( 4.564 0.956 -0.095) 4.664 8.465 ( 3.096 -1.660 -0.269) 3.523 8.578 ( -1.792 3.511 3.237) 5.100 8.644 ( -1.381 -1.268 1.113) 2.180 8.704 ( 1.806 2.427 3.920) 4.951 8.800 ( 1.922 -4.094 2.472) 5.154 8.857 ( -4.066 2.154 1.723) 4.913 8.899 ( -0.868 -1.812 0.988) 2.239 9.029 ( 2.930 11.729 0.131) 12.091 9.220 ( -2.887 10.300 -0.815) 10.728 9.318 ( -0.070 -7.290 1.060) 7.367 9.476 ( -2.596 -0.224 2.004) 3.287 9.568 ( 4.384 1.065 4.898) 6.659 9.645 ( 0.958 -4.212 1.419) 4.546 9.816 ( -3.492 1.337 0.949) 3.858 9.872 ( -4.564 -4.029 3.913) 7.237 10.080 ( 8.772 7.233 -7.226) 13.471 10.217 ( 9.079 -4.646 -7.521) 12.672 10.470 ( -5.988 5.059 -3.020) 8.401 10.581 ( -4.348 -4.521 -4.121) 7.505 12.046 ( 4.810 19.058 -10.581) 22.323 12.274 ( -3.458 14.959 -13.780) 20.631 12.454 ( 1.935 -18.468 -5.570) 19.387 12.634 ( -4.359 -18.161 -9.433) 20.924 ======================= Grid point 122 (48/60) ======================= q-point: (-0.50 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.593 ( -1.139 5.076 2.917) 5.964 1.593 ( 1.139 5.076 2.917) 5.964 1.689 ( -1.344 -3.052 0.067) 3.336 1.689 ( 1.344 -3.052 0.067) 3.336 1.836 ( -0.616 4.728 4.988) 6.901 1.836 ( 0.616 4.728 4.988) 6.901 1.945 ( -0.330 -4.748 1.741) 5.068 1.945 ( 0.330 -4.748 1.741) 5.068 2.663 ( -4.475 1.541 1.388) 4.932 2.663 ( 4.475 1.541 1.388) 4.932 2.682 ( -3.851 -0.173 0.901) 3.958 2.682 ( 3.851 -0.173 0.901) 3.958 3.173 ( -5.303 -0.123 -1.931) 5.645 3.173 ( 5.303 -0.123 -1.931) 5.645 3.190 ( -5.581 -1.319 -0.636) 5.769 3.190 ( 5.581 -1.319 -0.636) 5.769 3.711 ( -2.954 12.832 -1.641) 13.270 3.711 ( 2.954 12.832 -1.641) 13.270 3.951 ( -2.712 -8.198 -0.839) 8.675 3.951 ( 2.712 -8.198 -0.839) 8.675 4.229 ( -4.882 7.204 -1.483) 8.828 4.229 ( 4.882 7.204 -1.483) 8.828 4.299 ( -5.692 2.048 -1.997) 6.370 4.299 ( 5.692 2.048 -1.997) 6.370 4.720 ( -8.474 6.613 -2.350) 11.003 4.720 ( 8.474 6.613 -2.350) 11.003 4.836 ( -8.257 -3.126 -2.913) 9.297 4.836 ( 8.257 -3.126 -2.913) 9.297 5.051 ( -6.731 4.939 -4.803) 9.632 5.051 ( 6.731 4.939 -4.803) 9.632 5.239 ( -5.172 -7.275 -5.708) 10.595 5.239 ( 5.172 -7.275 -5.708) 10.595 5.470 ( -0.735 -1.924 -2.268) 3.063 5.470 ( 0.735 -1.924 -2.268) 3.063 5.547 ( -3.444 -6.201 -2.585) 7.550 5.547 ( 3.444 -6.201 -2.585) 7.550 6.010 ( -4.391 3.825 2.700) 6.419 6.010 ( 4.391 3.825 2.700) 6.419 6.077 ( -4.776 -2.030 0.876) 5.262 6.077 ( 4.776 -2.030 0.876) 5.262 6.697 ( -8.307 3.069 7.052) 11.321 6.697 ( 8.307 3.069 7.052) 11.321 6.792 ( -10.645 -5.714 6.767) 13.848 6.792 ( 10.645 -5.714 6.767) 13.848 7.278 ( -4.122 4.166 -0.923) 5.933 7.278 ( 4.122 4.166 -0.923) 5.933 7.359 ( -4.309 -2.875 -0.776) 5.238 7.359 ( 4.309 -2.875 -0.776) 5.238 8.516 ( -2.344 3.200 1.924) 4.409 8.516 ( 2.344 3.200 1.924) 4.409 8.577 ( -4.404 -1.833 1.203) 4.920 8.577 ( 4.404 -1.833 1.203) 4.920 8.760 ( -3.476 4.065 2.153) 5.765 8.760 ( 3.476 4.065 2.153) 5.765 8.860 ( -2.588 -4.752 1.370) 5.581 8.860 ( 2.588 -4.752 1.370) 5.581 9.119 ( -5.001 12.171 -0.900) 13.189 9.119 ( 5.001 12.171 -0.900) 13.189 9.381 ( -4.784 -10.306 -0.565) 11.377 9.381 ( 4.784 -10.306 -0.565) 11.377 9.662 ( -2.323 6.890 4.386) 8.492 9.662 ( 2.323 6.890 4.386) 8.492 9.785 ( -1.999 -4.381 4.997) 6.939 9.785 ( 1.999 -4.381 4.997) 6.939 10.268 ( -7.388 9.018 -5.987) 13.105 10.268 ( 7.388 9.018 -5.987) 13.105 10.447 ( -6.895 -7.193 -5.532) 11.396 10.447 ( 6.895 -7.193 -5.532) 11.396 12.170 ( -5.774 15.541 -12.430) 20.721 12.170 ( 5.774 15.541 -12.430) 20.721 12.527 ( -4.640 -17.382 -7.813) 19.614 12.527 ( 4.640 -17.382 -7.813) 19.614 ======================= Grid point 140 (49/60) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.380 ( 0.000 0.000 6.416) 6.416 1.468 ( 0.000 0.000 8.334) 8.334 1.474 ( 0.000 0.000 -3.003) 3.003 1.614 ( 0.000 0.000 -5.776) 5.776 1.970 ( 0.000 0.000 2.625) 2.625 1.978 ( 0.000 0.000 2.778) 2.778 2.118 ( 0.000 0.000 5.340) 5.340 2.179 ( 0.000 0.000 -1.574) 1.574 2.443 ( 0.000 0.000 3.141) 3.141 2.500 ( 0.000 0.000 -2.191) 2.191 2.901 ( 0.000 0.000 -0.053) 0.053 2.902 ( 0.000 0.000 3.144) 3.144 2.904 ( 0.000 0.000 -0.170) 0.170 2.954 ( 0.000 0.000 -0.069) 0.069 3.075 ( 0.000 0.000 -1.356) 1.356 3.119 ( 0.000 0.000 -6.882) 6.882 3.186 ( 0.000 0.000 7.185) 7.185 3.380 ( 0.000 0.000 -8.425) 8.425 3.632 ( 0.000 0.000 5.668) 5.668 3.707 ( 0.000 0.000 -0.498) 0.498 3.739 ( 0.000 0.000 -3.851) 3.851 3.743 ( 0.000 0.000 -1.265) 1.265 4.258 ( 0.000 0.000 9.817) 9.817 4.333 ( 0.000 0.000 -2.448) 2.448 4.375 ( 0.000 0.000 -2.492) 2.492 4.546 ( 0.000 0.000 -12.234) 12.234 4.779 ( 0.000 0.000 3.632) 3.632 4.860 ( 0.000 0.000 -4.094) 4.094 5.121 ( 0.000 0.000 1.235) 1.235 5.146 ( 0.000 0.000 -1.596) 1.596 5.241 ( 0.000 0.000 1.614) 1.614 5.311 ( 0.000 0.000 -5.778) 5.778 5.503 ( 0.000 0.000 2.627) 2.627 5.575 ( 0.000 0.000 -4.064) 4.064 5.899 ( 0.000 0.000 6.182) 6.182 6.003 ( 0.000 0.000 2.137) 2.137 6.017 ( 0.000 0.000 2.040) 2.040 6.032 ( 0.000 0.000 -6.163) 6.163 6.241 ( 0.000 0.000 1.645) 1.645 6.291 ( 0.000 0.000 -2.588) 2.588 6.697 ( 0.000 0.000 4.631) 4.631 6.714 ( 0.000 0.000 2.255) 2.255 6.858 ( 0.000 0.000 5.946) 5.946 6.951 ( 0.000 0.000 -2.683) 2.683 7.045 ( 0.000 0.000 13.387) 13.387 7.280 ( 0.000 0.000 -8.923) 8.923 7.371 ( 0.000 0.000 -4.932) 4.932 7.379 ( 0.000 0.000 -4.776) 4.776 8.272 ( 0.000 0.000 -1.356) 1.356 8.276 ( 0.000 0.000 -1.623) 1.623 8.415 ( 0.000 0.000 -0.091) 0.091 8.422 ( 0.000 0.000 -0.882) 0.882 8.612 ( 0.000 0.000 3.099) 3.099 8.638 ( 0.000 0.000 1.402) 1.402 8.661 ( 0.000 0.000 -0.773) 0.773 8.671 ( 0.000 0.000 -2.531) 2.531 8.992 ( 0.000 0.000 1.890) 1.890 9.037 ( 0.000 0.000 -2.097) 2.097 9.057 ( 0.000 0.000 2.539) 2.539 9.107 ( 0.000 0.000 -2.088) 2.088 9.820 ( 0.000 0.000 1.706) 1.706 9.838 ( 0.000 0.000 0.023) 0.023 9.941 ( 0.000 0.000 5.817) 5.817 9.982 ( 0.000 0.000 -0.121) 0.121 10.069 ( 0.000 0.000 5.432) 5.432 10.229 ( 0.000 0.000 -7.517) 7.517 10.431 ( 0.000 0.000 5.706) 5.706 10.579 ( 0.000 0.000 -6.174) 6.174 11.175 ( 0.000 0.000 4.702) 4.702 11.424 ( 0.000 0.000 -16.857) 16.857 13.247 ( 0.000 0.000 6.038) 6.038 13.380 ( 0.000 0.000 -6.669) 6.669 ======================= Grid point 141 (50/60) ======================= q-point: ( 0.25 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.395 ( 1.273 0.000 4.961) 5.121 1.461 ( -1.132 0.000 -1.674) 2.021 1.491 ( 1.895 0.000 6.300) 6.578 1.588 ( -2.073 0.000 -2.818) 3.498 1.989 ( 2.349 0.000 3.846) 4.506 2.033 ( 3.634 0.000 -0.085) 3.635 2.103 ( -1.221 0.000 5.491) 5.625 2.169 ( -1.097 0.000 -1.651) 1.982 2.453 ( 0.832 0.000 2.816) 2.936 2.495 ( -0.541 0.000 -1.038) 1.171 2.880 ( -0.638 0.000 1.288) 1.437 2.925 ( 1.742 0.000 0.695) 1.876 2.936 ( -2.027 0.000 -3.084) 3.691 2.940 ( 2.512 0.000 -0.450) 2.552 3.144 ( 6.482 0.000 1.410) 6.633 3.171 ( -0.406 0.000 5.527) 5.542 3.214 ( 6.795 0.000 -5.293) 8.613 3.348 ( -3.900 0.000 -9.869) 10.612 3.553 ( -6.241 0.000 5.039) 8.021 3.633 ( -3.157 0.000 4.737) 5.693 3.654 ( -7.148 0.000 -4.164) 8.273 3.704 ( -3.374 0.000 -0.943) 3.504 4.290 ( 2.759 0.000 7.290) 7.795 4.398 ( 2.576 0.000 -2.496) 3.587 4.463 ( 6.585 0.000 -3.583) 7.496 4.534 ( 1.250 0.000 -10.364) 10.439 4.852 ( 6.018 0.000 3.541) 6.982 4.926 ( 5.067 0.000 -3.674) 6.259 5.101 ( -2.040 0.000 1.040) 2.290 5.119 ( -2.387 0.000 -1.050) 2.607 5.177 ( -5.948 0.000 1.721) 6.192 5.250 ( -6.303 0.000 -5.236) 8.194 5.516 ( 1.353 0.000 3.245) 3.516 5.590 ( 0.867 0.000 -2.919) 3.045 5.821 ( -5.048 0.000 4.304) 6.634 5.935 ( -0.351 0.000 3.874) 3.890 5.944 ( -6.887 0.000 -6.401) 9.403 6.011 ( -2.858 0.000 -2.897) 4.070 6.092 ( -6.310 0.000 4.038) 7.492 6.191 ( -6.791 0.000 -4.521) 8.158 6.781 ( 5.227 0.000 6.479) 8.324 6.821 ( 3.426 0.000 3.726) 5.061 6.926 ( 4.860 0.000 4.917) 6.914 6.991 ( 2.498 0.000 -1.105) 2.732 7.212 ( 10.538 0.000 4.705) 11.541 7.279 ( -0.475 0.000 -5.253) 5.274 7.377 ( 2.505 0.000 -0.435) 2.543 7.467 ( 6.548 0.000 -4.425) 7.903 8.228 ( -2.272 0.000 -0.992) 2.479 8.240 ( -2.432 0.000 -2.047) 3.179 8.455 ( 2.436 0.000 0.164) 2.442 8.466 ( 2.127 0.000 -0.938) 2.324 8.555 ( -3.322 0.000 2.728) 4.298 8.624 ( -4.589 0.000 -3.639) 5.857 8.677 ( 3.897 0.000 2.047) 4.401 8.716 ( 5.171 0.000 -1.786) 5.470 8.975 ( -6.705 0.000 3.034) 7.359 9.037 ( -6.132 0.000 -2.841) 6.758 9.073 ( 6.989 0.000 2.770) 7.518 9.121 ( 6.217 0.000 -1.527) 6.402 9.817 ( -8.924 0.000 6.402) 10.983 9.840 ( 1.510 0.000 1.633) 2.224 9.855 ( 1.061 0.000 0.273) 1.095 9.917 ( -7.651 0.000 -2.350) 8.004 10.048 ( -0.701 0.000 0.900) 1.141 10.095 ( -5.473 0.000 -3.484) 6.487 10.553 ( 6.080 0.000 1.890) 6.367 10.623 ( 2.470 0.000 -3.997) 4.699 11.257 ( 6.575 0.000 2.156) 6.920 11.438 ( 0.384 0.000 -13.851) 13.857 13.241 ( -0.169 0.000 4.443) 4.446 13.335 ( -3.548 0.000 -4.563) 5.780 ======================= Grid point 142 (51/60) ======================= q-point: (-0.50 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.429 ( -1.680 0.000 1.578) 2.305 1.429 ( 1.680 0.000 1.578) 2.305 1.538 ( -2.304 0.000 1.956) 3.022 1.538 ( 2.304 0.000 1.956) 3.022 2.050 ( -2.590 0.000 4.070) 4.824 2.050 ( 2.590 0.000 4.070) 4.824 2.123 ( -3.040 0.000 -0.792) 3.142 2.123 ( 3.040 0.000 -0.792) 3.142 2.476 ( -1.125 0.000 1.359) 1.764 2.476 ( 1.125 0.000 1.359) 1.764 2.892 ( -1.558 0.000 -1.971) 2.512 2.892 ( 1.558 0.000 -1.971) 2.512 2.960 ( -0.943 0.000 1.277) 1.587 2.960 ( 0.943 0.000 1.277) 1.587 3.224 ( -5.481 0.000 -3.098) 6.296 3.224 ( 5.481 0.000 -3.098) 6.296 3.294 ( -4.380 0.000 0.678) 4.432 3.294 ( 4.380 0.000 0.678) 4.432 3.486 ( -5.197 0.000 -1.827) 5.509 3.486 ( 5.197 0.000 -1.827) 5.509 3.634 ( -2.402 0.000 2.839) 3.719 3.634 ( 2.402 0.000 2.839) 3.719 4.364 ( -3.636 0.000 0.269) 3.646 4.364 ( 3.636 0.000 0.269) 3.646 4.582 ( -2.145 0.000 -5.179) 5.606 4.582 ( 2.145 0.000 -5.179) 5.606 4.991 ( -4.409 0.000 0.542) 4.442 4.991 ( 4.409 0.000 0.542) 4.442 5.055 ( -2.482 0.000 -0.287) 2.498 5.055 ( 2.482 0.000 -0.287) 2.498 5.101 ( -3.055 0.000 -1.667) 3.480 5.101 ( 3.055 0.000 -1.667) 3.480 5.567 ( -2.933 0.000 3.266) 4.390 5.567 ( 2.933 0.000 3.266) 4.390 5.802 ( -4.311 0.000 -4.359) 6.131 5.802 ( 4.311 0.000 -4.359) 6.131 5.992 ( -0.661 0.000 1.402) 1.550 5.992 ( 0.661 0.000 1.402) 1.550 6.038 ( -5.391 0.000 -2.104) 5.787 6.038 ( 5.391 0.000 -2.104) 5.787 6.849 ( -0.807 0.000 5.609) 5.667 6.849 ( 0.807 0.000 5.609) 5.667 7.007 ( -1.641 0.000 2.177) 2.726 7.007 ( 1.641 0.000 2.177) 2.726 7.277 ( -0.449 0.000 -5.368) 5.387 7.277 ( 0.449 0.000 -5.368) 5.387 7.522 ( -4.071 0.000 3.577) 5.420 7.522 ( 4.071 0.000 3.577) 5.420 8.205 ( -0.389 0.000 -1.604) 1.650 8.205 ( 0.389 0.000 -1.604) 1.650 8.486 ( -0.288 0.000 -0.267) 0.393 8.486 ( 0.288 0.000 -0.267) 0.393 8.531 ( -2.119 0.000 -1.019) 2.352 8.531 ( 2.119 0.000 -1.019) 2.352 8.808 ( -7.551 0.000 2.955) 8.109 8.808 ( 7.551 0.000 2.955) 8.109 8.871 ( -8.167 0.000 -2.999) 8.701 8.871 ( 8.167 0.000 -2.999) 8.701 9.203 ( -1.960 0.000 2.051) 2.837 9.203 ( 1.960 0.000 2.051) 2.837 9.730 ( -4.347 0.000 -1.474) 4.590 9.730 ( 4.347 0.000 -1.474) 4.590 9.865 ( -0.403 0.000 1.016) 1.093 9.865 ( 0.403 0.000 1.016) 1.093 10.045 ( -0.519 0.000 -0.679) 0.855 10.045 ( 0.519 0.000 -0.679) 0.855 10.637 ( -1.553 0.000 -0.965) 1.828 10.637 ( 1.553 0.000 -0.965) 1.828 11.396 ( -4.717 0.000 -5.890) 7.546 11.396 ( 4.717 0.000 -5.890) 7.546 13.262 ( -2.412 0.000 0.198) 2.420 13.262 ( 2.412 0.000 0.198) 2.420 ======================= Grid point 145 (52/60) ======================= q-point: ( 0.00 0.14 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.449 ( 0.000 5.439 6.445) 8.433 1.488 ( 0.000 2.218 7.304) 7.633 1.543 ( 0.000 5.113 -2.970) 5.913 1.618 ( 0.000 0.725 -5.170) 5.221 1.962 ( 0.000 -0.485 2.111) 2.166 1.967 ( 0.000 -0.646 2.477) 2.560 2.065 ( 0.000 -3.709 5.785) 6.872 2.141 ( 0.000 -3.097 -2.013) 3.694 2.528 ( 0.000 5.713 2.086) 6.082 2.559 ( 0.000 4.519 -1.057) 4.641 2.770 ( 0.000 -5.962 0.660) 5.998 2.786 ( 0.000 -5.392 -0.818) 5.454 3.048 ( 0.000 8.307 3.935) 9.192 3.092 ( 0.000 7.723 -0.244) 7.726 3.151 ( 0.000 -1.474 5.113) 5.321 3.161 ( 0.000 7.433 -0.797) 7.475 3.219 ( 0.000 7.110 -6.498) 9.633 3.314 ( 0.000 -2.391 -7.315) 7.696 3.718 ( 0.000 4.516 2.137) 4.996 3.759 ( 0.000 2.318 -0.948) 2.504 3.821 ( 0.000 9.531 -0.024) 9.531 3.871 ( 0.000 8.781 -2.780) 9.211 4.234 ( 0.000 -2.672 9.923) 10.276 4.361 ( 0.000 3.053 -1.160) 3.266 4.369 ( 0.000 1.710 -2.228) 2.809 4.456 ( 0.000 -7.446 -10.083) 12.534 4.796 ( 0.000 1.372 1.837) 2.292 4.849 ( 0.000 -1.075 -3.851) 3.998 5.101 ( 0.000 -1.176 0.990) 1.537 5.141 ( 0.000 0.407 -3.080) 3.106 5.210 ( 0.000 -3.557 3.218) 4.796 5.307 ( 0.000 -2.010 -5.572) 5.924 5.507 ( 0.000 1.362 -0.261) 1.387 5.554 ( 0.000 -1.276 -3.389) 3.621 5.890 ( 0.000 -2.635 5.046) 5.692 5.972 ( 0.000 -4.250 -1.471) 4.497 6.014 ( 0.000 -0.768 2.413) 2.532 6.044 ( 0.000 0.287 -1.518) 1.545 6.228 ( 0.000 -0.325 0.078) 0.334 6.236 ( 0.000 -3.013 -0.982) 3.169 6.670 ( 0.000 -3.725 4.322) 5.706 6.671 ( 0.000 -5.027 3.619) 6.194 6.942 ( 0.000 7.360 3.472) 8.138 6.943 ( 0.000 3.613 4.470) 5.748 7.121 ( 0.000 5.123 6.375) 8.178 7.280 ( 0.000 -0.199 -6.953) 6.956 7.305 ( 0.000 -4.164 -3.953) 5.741 7.332 ( 0.000 -4.089 -5.355) 6.738 8.391 ( 0.000 6.007 0.656) 6.043 8.413 ( 0.000 9.150 -1.779) 9.322 8.461 ( 0.000 4.069 -0.118) 4.070 8.478 ( 0.000 4.643 -1.872) 5.006 8.594 ( 0.000 2.105 3.268) 3.888 8.662 ( 0.000 0.422 -2.917) 2.947 8.743 ( 0.000 6.942 0.343) 6.950 8.754 ( 0.000 8.513 -0.778) 8.548 8.972 ( 0.000 -1.575 2.220) 2.722 9.014 ( 0.000 -1.673 -1.415) 2.191 9.090 ( 0.000 4.189 0.815) 4.267 9.102 ( 0.000 0.743 -0.173) 0.763 9.793 ( 0.000 -1.670 1.694) 2.379 9.820 ( 0.000 -1.322 -0.803) 1.546 9.899 ( 0.000 -4.223 7.304) 8.436 9.978 ( 0.000 -1.157 -0.291) 1.193 10.105 ( 0.000 2.069 1.743) 2.705 10.191 ( 0.000 -3.582 -6.062) 7.041 10.425 ( 0.000 -0.108 5.676) 5.677 10.575 ( 0.000 -0.271 -6.644) 6.650 11.240 ( 0.000 6.534 5.008) 8.232 11.487 ( 0.000 6.049 -16.644) 17.709 13.140 ( 0.000 -9.815 5.316) 11.163 13.262 ( 0.000 -10.737 -6.353) 12.476 ======================= Grid point 146 (53/60) ======================= q-point: ( 0.25 0.14 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.466 ( 1.441 5.548 5.198) 7.738 1.506 ( 1.231 2.213 5.273) 5.849 1.537 ( -0.385 5.161 -1.439) 5.371 1.599 ( -1.649 1.298 -3.070) 3.718 1.965 ( 1.374 -1.824 4.105) 4.697 2.013 ( 2.889 -1.580 -0.139) 3.296 2.052 ( -1.209 -3.546 5.585) 6.726 2.127 ( -1.341 -3.259 -1.908) 4.008 2.530 ( 0.251 5.418 1.771) 5.706 2.553 ( -0.525 4.438 -0.466) 4.493 2.777 ( 0.707 -6.013 0.878) 6.118 2.799 ( 0.687 -5.936 -0.887) 6.041 3.033 ( -0.466 7.559 0.749) 7.611 3.064 ( -1.756 7.454 -2.173) 7.961 3.141 ( -0.152 -1.297 3.486) 3.723 3.240 ( 6.547 6.097 2.673) 9.337 3.257 ( -1.446 -2.430 -6.122) 6.743 3.343 ( 4.674 6.542 -6.041) 10.057 3.653 ( -2.781 4.807 2.712) 6.180 3.673 ( -5.001 5.277 0.960) 7.333 3.802 ( -3.722 11.229 0.527) 11.841 3.833 ( -4.582 12.413 -2.144) 13.404 4.258 ( 2.286 -3.233 6.590) 7.688 4.379 ( 0.449 -1.429 -2.311) 2.754 4.441 ( 3.756 -3.860 -3.701) 6.535 4.488 ( 6.036 -0.570 -7.584) 9.710 4.856 ( 4.536 0.273 1.444) 4.768 4.896 ( 2.854 -2.664 -2.981) 4.912 5.086 ( -1.368 -1.036 0.663) 1.840 5.119 ( -1.543 1.682 -2.689) 3.526 5.175 ( -3.680 -1.862 4.135) 5.840 5.266 ( -3.882 -1.145 -4.261) 5.877 5.529 ( 1.933 1.639 1.138) 2.778 5.585 ( 1.936 0.217 -2.672) 3.307 5.764 ( -6.227 -3.915 3.265) 8.047 5.867 ( -7.057 -5.290 -5.161) 10.218 5.986 ( -0.614 2.238 3.390) 4.109 6.042 ( -2.499 0.589 -1.926) 3.210 6.100 ( -6.466 -0.018 2.630) 6.980 6.171 ( -5.472 -1.499 -3.560) 6.698 6.745 ( 4.820 -4.344 6.222) 8.990 6.804 ( 6.865 -0.789 2.632) 7.395 6.894 ( 0.440 -1.979 5.384) 5.753 6.988 ( 0.418 2.639 -2.010) 3.343 7.243 ( 4.931 1.269 2.999) 5.910 7.277 ( 0.117 0.481 -4.124) 4.154 7.317 ( 4.180 -4.379 1.556) 6.250 7.418 ( 5.381 -3.417 -4.219) 7.644 8.349 ( -1.195 7.793 1.016) 7.950 8.390 ( -1.652 9.477 -2.603) 9.966 8.511 ( 0.921 2.386 1.444) 2.937 8.524 ( 3.217 3.430 -0.417) 4.721 8.567 ( -1.087 4.207 0.225) 4.351 8.603 ( -4.015 0.849 -2.209) 4.661 8.768 ( 2.203 6.978 0.098) 7.318 8.779 ( 3.339 6.028 -0.893) 6.949 8.994 ( -4.612 0.726 1.658) 4.955 9.022 ( -1.938 -1.482 -0.878) 2.593 9.088 ( 4.143 2.850 2.552) 5.639 9.137 ( 6.508 4.065 -1.599) 7.838 9.778 ( -7.556 -3.515 6.250) 10.416 9.822 ( 1.350 -1.218 1.498) 2.356 9.858 ( 1.561 0.230 -0.194) 1.590 9.899 ( -7.741 -2.524 -2.855) 8.628 10.062 ( -2.615 0.384 0.545) 2.699 10.095 ( -4.136 0.767 -2.692) 4.994 10.521 ( 5.354 -2.822 2.257) 6.459 10.603 ( 1.488 -1.825 -4.702) 5.259 11.325 ( 6.635 6.532 1.919) 9.507 11.500 ( 0.342 5.842 -13.596) 14.802 13.130 ( -0.472 -10.118 3.808) 10.821 13.217 ( -3.569 -10.754 -4.483) 12.186 ======================= Grid point 147 (54/60) ======================= q-point: (-0.50 0.14 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.501 ( -1.453 5.351 2.355) 6.024 1.501 ( 1.453 5.351 2.355) 6.024 1.557 ( -1.947 2.099 0.728) 2.954 1.557 ( 1.947 2.099 0.728) 2.954 2.011 ( -2.347 -3.329 5.133) 6.553 2.011 ( 2.347 -3.329 5.133) 6.553 2.080 ( -2.894 -2.918 -1.600) 4.410 2.080 ( 2.894 -2.918 -1.600) 4.410 2.540 ( -0.607 4.734 0.820) 4.843 2.540 ( 0.607 4.734 0.820) 4.843 2.797 ( -0.834 -6.072 0.216) 6.133 2.797 ( 0.834 -6.072 0.216) 6.133 3.036 ( -0.732 6.842 -1.256) 6.994 3.036 ( 0.732 6.842 -1.256) 6.994 3.179 ( -3.683 -2.410 -2.608) 5.116 3.179 ( 3.683 -2.410 -2.608) 5.116 3.385 ( -4.246 3.511 1.407) 5.687 3.385 ( 4.246 3.511 1.407) 5.687 3.623 ( -1.297 10.889 -0.776) 10.993 3.623 ( 1.297 10.889 -0.776) 10.993 3.736 ( -1.178 11.307 1.076) 11.419 3.736 ( 1.178 11.307 1.076) 11.419 4.324 ( -3.465 -3.830 -0.446) 5.184 4.324 ( 3.465 -3.830 -0.446) 5.184 4.565 ( -2.556 -1.134 -3.962) 4.849 4.565 ( 2.556 -1.134 -3.962) 4.849 4.911 ( -0.694 -4.253 -1.133) 4.455 4.911 ( 0.694 -4.253 -1.133) 4.455 5.090 ( -2.458 2.089 1.749) 3.670 5.090 ( 2.458 2.089 1.749) 3.670 5.151 ( -4.958 1.044 -1.750) 5.360 5.151 ( 4.958 1.044 -1.750) 5.360 5.580 ( -2.294 1.644 2.407) 3.709 5.580 ( 2.294 1.644 2.407) 3.709 5.741 ( -3.575 -4.483 -4.141) 7.072 5.741 ( 3.575 -4.483 -4.141) 7.072 6.003 ( -1.096 0.179 1.604) 1.951 6.003 ( 1.096 0.179 1.604) 1.951 6.050 ( -3.963 0.129 -2.234) 4.551 6.050 ( 3.963 0.129 -2.234) 4.551 6.827 ( -2.261 -1.007 7.306) 7.714 6.827 ( 2.261 -1.007 7.306) 7.714 6.967 ( -2.791 -2.852 -2.457) 4.686 6.967 ( 2.791 -2.852 -2.457) 4.686 7.269 ( -0.603 -0.762 -2.250) 2.451 7.269 ( 0.603 -0.762 -2.250) 2.451 7.455 ( -3.358 -4.492 2.586) 6.176 7.455 ( 3.358 -4.492 2.586) 6.176 8.357 ( -1.487 9.673 0.050) 9.787 8.357 ( 1.487 9.673 0.050) 9.787 8.515 ( -2.052 -0.277 -0.412) 2.111 8.515 ( 2.052 -0.277 -0.412) 2.111 8.573 ( -0.615 6.408 -1.177) 6.544 8.573 ( 0.615 6.408 -1.177) 6.544 8.854 ( -3.788 2.906 0.943) 4.867 8.854 ( 3.788 2.906 0.943) 4.867 8.908 ( -4.409 4.321 -1.106) 6.272 8.908 ( 4.409 4.321 -1.106) 6.272 9.219 ( -2.822 3.264 2.459) 4.966 9.219 ( 2.822 3.264 2.459) 4.966 9.698 ( -4.551 -3.166 -1.569) 5.762 9.698 ( 4.551 -3.166 -1.569) 5.762 9.873 ( -0.929 1.002 1.286) 1.877 9.873 ( 0.929 1.002 1.286) 1.877 10.042 ( -0.960 -0.407 -1.144) 1.548 10.042 ( 0.960 -0.407 -1.144) 1.548 10.603 ( -1.851 -3.182 -1.196) 3.870 10.603 ( 1.851 -3.182 -1.196) 3.870 11.461 ( -4.464 6.018 -5.975) 9.583 11.461 ( 4.464 6.018 -5.975) 9.583 13.145 ( -2.227 -10.614 -0.155) 10.846 13.145 ( 2.227 -10.614 -0.155) 10.846 ======================= Grid point 150 (55/60) ======================= q-point: ( 0.00 0.29 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.556 ( 0.000 3.923 4.937) 6.306 1.557 ( 0.000 3.990 4.537) 6.042 1.643 ( 0.000 3.627 -1.678) 3.996 1.664 ( 0.000 3.485 -3.497) 4.937 1.955 ( 0.000 -0.376 1.879) 1.916 1.962 ( 0.000 0.151 1.551) 1.558 1.990 ( 0.000 -2.945 4.903) 5.720 2.062 ( 0.000 -4.055 -1.703) 4.398 2.576 ( 0.000 -1.531 1.889) 2.431 2.609 ( 0.000 -1.788 -1.063) 2.080 2.739 ( 0.000 2.920 0.342) 2.940 2.748 ( 0.000 3.864 -0.208) 3.870 3.122 ( 0.000 0.415 7.289) 7.301 3.218 ( 0.000 2.052 3.050) 3.676 3.265 ( 0.000 8.425 -1.752) 8.605 3.284 ( 0.000 1.663 -7.446) 7.630 3.351 ( 0.000 10.180 0.158) 10.182 3.418 ( 0.000 10.151 -5.446) 11.520 3.855 ( 0.000 6.703 0.992) 6.776 3.877 ( 0.000 9.495 -1.979) 9.699 3.940 ( 0.000 1.227 -0.374) 1.282 3.995 ( 0.000 1.457 -4.823) 5.038 4.137 ( 0.000 -5.479 4.557) 7.126 4.255 ( 0.000 -9.128 -5.700) 10.761 4.518 ( 0.000 10.430 3.084) 10.877 4.540 ( 0.000 13.212 0.999) 13.249 4.820 ( 0.000 -1.510 -1.275) 1.976 4.828 ( 0.000 1.261 -0.890) 1.544 5.048 ( 0.000 -5.553 0.909) 5.627 5.126 ( 0.000 -3.649 -6.633) 7.571 5.141 ( 0.000 0.162 4.878) 4.881 5.273 ( 0.000 1.413 -6.739) 6.885 5.522 ( 0.000 -2.673 1.018) 2.860 5.545 ( 0.000 0.777 -3.229) 3.321 5.775 ( 0.000 -5.778 0.100) 5.779 5.800 ( 0.000 -10.089 -1.192) 10.160 5.950 ( 0.000 -5.920 2.279) 6.343 5.991 ( 0.000 -5.723 -1.539) 5.926 6.236 ( 0.000 2.208 0.729) 2.325 6.253 ( 0.000 2.110 -0.641) 2.205 6.551 ( 0.000 -4.473 3.588) 5.734 6.562 ( 0.000 -4.879 3.194) 5.831 7.065 ( 0.000 5.059 6.550) 8.276 7.084 ( 0.000 4.803 3.859) 6.161 7.162 ( 0.000 -5.613 -0.836) 5.675 7.226 ( 0.000 -4.098 -5.547) 6.897 7.266 ( 0.000 7.446 3.571) 8.258 7.381 ( 0.000 6.134 -5.525) 8.255 8.419 ( 0.000 -2.248 1.960) 2.982 8.470 ( 0.000 -2.982 -2.858) 4.131 8.574 ( 0.000 5.102 1.419) 5.296 8.577 ( 0.000 6.185 0.886) 6.248 8.719 ( 0.000 7.228 -0.328) 7.235 8.725 ( 0.000 3.428 -0.813) 3.523 8.882 ( 0.000 3.207 0.602) 3.263 8.896 ( 0.000 2.573 -0.786) 2.690 8.953 ( 0.000 1.102 4.133) 4.277 9.023 ( 0.000 4.637 -1.992) 5.047 9.234 ( 0.000 12.057 3.039) 12.434 9.301 ( 0.000 14.207 -3.253) 14.574 9.740 ( 0.000 -7.048 7.288) 10.138 9.784 ( 0.000 -2.694 0.062) 2.695 9.789 ( 0.000 -2.030 -1.253) 2.386 9.892 ( 0.000 -7.420 -4.761) 8.816 10.094 ( 0.000 -4.492 -0.441) 4.514 10.105 ( 0.000 -2.247 0.221) 2.257 10.448 ( 0.000 2.347 3.478) 4.196 10.569 ( 0.000 -0.427 -6.347) 6.361 11.478 ( 0.000 16.060 3.976) 16.544 11.690 ( 0.000 13.120 -14.773) 19.758 12.842 ( 0.000 -17.682 3.526) 18.030 12.943 ( 0.000 -18.546 -6.047) 19.507 ======================= Grid point 151 (56/60) ======================= q-point: ( 0.25 0.29 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.561 ( 0.693 3.393 4.318) 5.535 1.574 ( 0.931 3.450 3.495) 4.998 1.642 ( -0.176 4.043 -1.084) 4.190 1.658 ( -0.360 3.530 -2.898) 4.581 1.935 ( -0.583 -0.676 4.321) 4.412 1.973 ( -1.176 -2.622 4.209) 5.096 1.989 ( 1.182 -1.528 0.221) 1.944 2.049 ( -1.101 -3.779 -1.690) 4.283 2.601 ( 1.957 0.104 1.582) 2.519 2.624 ( 1.095 0.299 -0.562) 1.266 2.723 ( -1.301 1.548 0.493) 2.081 2.729 ( -1.271 1.500 -0.025) 1.966 3.114 ( -0.292 0.362 3.348) 3.380 3.185 ( -1.975 1.732 -0.421) 2.660 3.212 ( -3.297 2.136 -2.352) 4.578 3.245 ( -3.872 3.936 -4.066) 6.857 3.381 ( 3.678 9.589 3.322) 10.794 3.478 ( 1.942 7.118 -4.375) 8.578 3.836 ( 2.008 11.276 1.208) 11.517 3.856 ( 0.832 11.759 -1.820) 11.928 4.017 ( 2.584 4.291 -0.272) 5.016 4.057 ( 1.406 3.485 -2.774) 4.671 4.172 ( 1.805 -1.823 3.860) 4.635 4.282 ( 0.972 -4.978 -5.591) 7.549 4.451 ( 0.230 6.376 4.171) 7.623 4.565 ( 0.937 7.827 -5.521) 9.624 4.824 ( 0.844 -3.091 1.525) 3.548 4.877 ( 1.646 0.926 -2.505) 3.137 5.042 ( -0.423 -4.824 2.568) 5.481 5.094 ( -2.209 -2.898 -0.043) 3.644 5.150 ( 0.232 -1.028 -1.741) 2.035 5.234 ( -2.915 0.805 -5.738) 6.486 5.528 ( 0.719 -4.313 3.089) 5.354 5.571 ( 1.900 -2.833 -1.866) 3.888 5.680 ( -5.454 -5.176 -0.907) 7.574 5.723 ( -5.437 -5.401 -4.603) 8.939 5.967 ( 1.751 -3.694 1.442) 4.335 5.983 ( -0.414 -4.453 0.015) 4.472 6.141 ( -6.666 3.563 2.018) 7.823 6.184 ( -5.536 2.584 -1.768) 6.360 6.652 ( 7.176 -3.416 4.911) 9.342 6.708 ( 10.419 -5.021 0.319) 11.570 6.957 ( -6.064 4.248 7.890) 10.820 7.071 ( -4.027 3.581 -2.132) 5.795 7.187 ( 2.706 -4.873 1.288) 5.721 7.244 ( 1.063 -1.370 -3.183) 3.624 7.321 ( 3.582 1.293 3.124) 4.925 7.400 ( 0.532 2.393 -3.352) 4.153 8.446 ( 2.229 0.294 1.728) 2.836 8.486 ( 1.483 -1.116 -1.749) 2.550 8.549 ( -1.708 4.722 2.407) 5.569 8.584 ( -0.372 4.647 -0.778) 4.726 8.705 ( -0.406 6.107 0.032) 6.121 8.714 ( -0.642 6.489 -0.809) 6.571 8.877 ( -0.157 2.657 1.132) 2.892 8.906 ( 0.407 2.705 -1.369) 3.059 8.977 ( 0.780 -1.416 1.644) 2.305 9.000 ( -1.791 2.487 -0.305) 3.080 9.280 ( 5.169 13.670 4.187) 15.202 9.367 ( 6.139 13.415 -3.794) 15.233 9.668 ( -6.426 -5.937 6.215) 10.732 9.778 ( -7.241 -6.346 -3.918) 10.395 9.814 ( 3.560 -1.425 2.286) 4.465 9.880 ( 4.816 1.402 -3.399) 6.059 10.038 ( -3.146 -1.920 3.867) 5.342 10.129 ( -2.082 1.230 -4.492) 5.102 10.450 ( 1.428 -3.109 3.013) 4.559 10.551 ( -1.490 -2.872 -5.740) 6.589 11.546 ( 5.258 14.375 0.842) 15.330 11.692 ( -0.223 12.374 -12.158) 17.349 12.827 ( -0.887 -17.737 2.177) 17.892 12.900 ( -3.426 -18.337 -4.667) 19.229 ======================= Grid point 152 (57/60) ======================= q-point: (-0.50 0.29 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.579 ( -0.622 2.689 2.765) 3.907 1.579 ( 0.622 2.689 2.765) 3.907 1.647 ( -0.671 4.312 -1.045) 4.488 1.647 ( 0.671 4.312 -1.045) 4.488 1.942 ( -1.221 -2.389 5.280) 5.922 1.942 ( 1.221 -2.389 5.280) 5.922 2.019 ( -1.507 -2.709 -1.597) 3.487 2.019 ( 1.507 -2.709 -1.597) 3.487 2.636 ( -0.587 3.809 0.634) 3.906 2.636 ( 0.587 3.809 0.634) 3.906 2.707 ( -0.370 -1.997 0.422) 2.074 2.707 ( 0.370 -1.997 0.422) 2.074 3.136 ( -2.737 -0.298 -1.124) 2.974 3.136 ( 2.737 -0.298 -1.124) 2.974 3.178 ( -1.527 2.494 -1.895) 3.485 3.178 ( 1.527 2.494 -1.895) 3.485 3.463 ( -2.845 7.200 1.075) 7.816 3.463 ( 2.845 7.200 1.075) 7.816 3.888 ( -1.357 11.815 -0.740) 11.916 3.888 ( 1.357 11.815 -0.740) 11.916 4.047 ( -3.213 14.584 0.574) 14.945 4.047 ( 3.213 14.584 0.574) 14.945 4.214 ( -4.354 -5.098 -1.203) 6.811 4.214 ( 4.354 -5.098 -1.203) 6.811 4.563 ( -4.470 1.550 -2.818) 5.507 4.563 ( 4.470 1.550 -2.818) 5.507 4.849 ( -2.363 -2.011 -0.852) 3.218 4.849 ( 2.363 -2.011 -0.852) 3.218 5.055 ( -0.951 -4.111 2.308) 4.810 5.055 ( 0.951 -4.111 2.308) 4.810 5.169 ( -2.369 0.500 -3.850) 4.548 5.169 ( 2.369 0.500 -3.850) 4.548 5.573 ( -3.878 -5.962 0.774) 7.154 5.573 ( 3.878 -5.962 0.774) 7.154 5.631 ( -3.246 -4.610 -2.653) 6.231 5.631 ( 3.246 -4.610 -2.653) 6.231 6.005 ( -2.387 1.242 2.293) 3.536 6.005 ( 2.387 1.242 2.293) 3.536 6.059 ( -4.194 1.419 -2.022) 4.867 6.059 ( 4.194 1.419 -2.022) 4.867 6.807 ( -6.432 -0.644 6.395) 9.093 6.807 ( 6.432 -0.644 6.395) 9.093 6.933 ( -7.975 -1.022 -2.714) 8.485 6.933 ( 7.975 -1.022 -2.714) 8.485 7.247 ( -1.692 -0.631 1.444) 2.312 7.247 ( 1.692 -0.631 1.444) 2.312 7.380 ( -2.058 -2.474 -0.584) 3.271 7.380 ( 2.058 -2.474 -0.584) 3.271 8.497 ( -2.112 2.649 2.224) 4.053 8.497 ( 2.112 2.649 2.224) 4.053 8.546 ( -2.708 4.000 -1.478) 5.052 8.546 ( 2.708 4.000 -1.478) 5.052 8.706 ( -0.250 5.816 0.293) 5.829 8.706 ( 0.250 5.816 0.293) 5.829 8.891 ( -1.410 0.922 -0.868) 1.895 8.891 ( 1.410 0.922 -0.868) 1.895 8.978 ( -0.382 1.371 0.606) 1.547 8.978 ( 0.382 1.371 0.606) 1.547 9.444 ( -6.876 14.535 4.164) 16.610 9.444 ( 6.876 14.535 4.164) 16.610 9.591 ( -6.991 -5.926 -2.927) 9.621 9.591 ( 6.991 -5.926 -2.927) 9.621 9.917 ( -4.431 2.542 3.828) 6.383 9.917 ( 4.431 2.542 3.828) 6.383 10.030 ( -5.159 0.270 -4.021) 6.546 10.030 ( 5.159 0.270 -4.021) 6.546 10.505 ( -2.716 -5.855 -1.811) 6.703 10.505 ( 2.716 -5.855 -1.811) 6.703 11.654 ( -3.667 12.231 -5.879) 14.057 11.654 ( 3.667 12.231 -5.879) 14.057 12.833 ( -1.857 -17.964 -1.231) 18.102 12.833 ( 1.857 -17.964 -1.231) 18.102 ======================= Grid point 155 (58/60) ======================= q-point: ( 0.00 0.43 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.622 ( 0.000 2.292 2.021) 3.056 1.633 ( 0.000 2.013 0.901) 2.205 1.697 ( 0.000 2.025 1.189) 2.349 1.723 ( 0.000 0.831 -1.151) 1.420 1.934 ( 0.000 -0.276 3.515) 3.526 1.961 ( 0.000 -0.740 0.657) 0.989 1.965 ( 0.000 -0.044 1.032) 1.033 1.980 ( 0.000 -2.885 0.146) 2.889 2.549 ( 0.000 -0.392 0.624) 0.737 2.562 ( 0.000 -1.566 -0.513) 1.648 2.816 ( 0.000 2.542 0.625) 2.618 2.823 ( 0.000 1.934 0.086) 1.936 3.150 ( 0.000 2.243 8.026) 8.334 3.205 ( 0.000 -2.318 7.152) 7.519 3.327 ( 0.000 2.126 -7.653) 7.942 3.352 ( 0.000 0.527 -5.999) 6.022 3.608 ( 0.000 12.655 -0.517) 12.666 3.665 ( 0.000 11.744 -5.651) 13.033 3.849 ( 0.000 -8.189 -0.280) 8.194 3.896 ( 0.000 -8.112 -4.284) 9.174 4.018 ( 0.000 4.560 1.108) 4.693 4.051 ( 0.000 0.680 -1.848) 1.969 4.079 ( 0.000 3.429 1.256) 3.652 4.124 ( 0.000 -2.533 -2.934) 3.876 4.744 ( 0.000 8.315 5.592) 10.021 4.789 ( 0.000 4.283 -0.772) 4.352 4.796 ( 0.000 0.296 1.042) 1.083 4.829 ( 0.000 0.111 2.525) 2.527 4.979 ( 0.000 1.671 -4.391) 4.698 5.036 ( 0.000 -3.333 -7.514) 8.220 5.178 ( 0.000 3.039 5.717) 6.475 5.304 ( 0.000 -2.794 -5.997) 6.616 5.450 ( 0.000 -2.105 0.775) 2.243 5.460 ( 0.000 -5.489 -0.496) 5.511 5.689 ( 0.000 0.159 -3.124) 3.128 5.708 ( 0.000 -1.218 -4.781) 4.934 5.806 ( 0.000 -4.911 2.214) 5.387 5.834 ( 0.000 -6.862 -0.234) 6.866 6.282 ( 0.000 1.483 0.283) 1.509 6.289 ( 0.000 0.833 -0.349) 0.903 6.495 ( 0.000 -1.166 3.241) 3.445 6.496 ( 0.000 -1.383 3.474) 3.739 7.071 ( 0.000 -1.484 -0.505) 1.567 7.086 ( 0.000 -2.156 -0.133) 2.160 7.177 ( 0.000 2.726 4.144) 4.960 7.194 ( 0.000 0.882 1.668) 1.887 7.414 ( 0.000 5.079 1.637) 5.336 7.464 ( 0.000 0.714 -2.346) 2.452 8.372 ( 0.000 -1.098 0.319) 1.143 8.392 ( 0.000 -2.945 -1.565) 3.335 8.649 ( 0.000 1.781 1.523) 2.343 8.665 ( 0.000 0.716 -0.148) 0.732 8.781 ( 0.000 3.393 3.861) 5.140 8.823 ( 0.000 0.815 0.116) 0.823 8.912 ( 0.000 0.599 0.530) 0.800 8.919 ( 0.000 0.134 -0.120) 0.180 9.080 ( 0.000 11.396 6.110) 12.931 9.203 ( 0.000 8.230 -4.337) 9.303 9.420 ( 0.000 -0.083 5.269) 5.270 9.547 ( 0.000 5.293 -3.753) 6.489 9.590 ( 0.000 -0.093 3.692) 3.693 9.618 ( 0.000 -11.949 -0.493) 11.959 9.762 ( 0.000 -0.626 -4.173) 4.219 9.781 ( 0.000 -2.312 -6.021) 6.450 10.029 ( 0.000 -1.341 2.661) 2.980 10.044 ( 0.000 -2.461 1.734) 3.011 10.507 ( 0.000 2.685 -0.335) 2.705 10.551 ( 0.000 -1.371 -3.889) 4.124 11.906 ( 0.000 22.942 1.821) 23.014 12.045 ( 0.000 19.707 -10.688) 22.418 12.406 ( 0.000 -22.586 1.797) 22.657 12.503 ( 0.000 -21.913 -7.169) 23.056 ======================= Grid point 156 (59/60) ======================= q-point: ( 0.25 0.43 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.628 ( 0.458 2.452 1.829) 3.094 1.638 ( 0.406 2.200 0.825) 2.384 1.688 ( -0.677 0.848 0.801) 1.348 1.708 ( -1.176 0.263 -0.962) 1.542 1.928 ( -0.352 0.265 3.535) 3.563 1.946 ( -1.204 0.551 2.247) 2.608 1.961 ( 0.017 -1.615 0.175) 1.625 1.976 ( -0.464 -2.656 -0.139) 2.699 2.593 ( 3.711 -0.044 0.771) 3.790 2.603 ( 3.513 -0.953 -0.178) 3.644 2.782 ( -3.069 2.200 0.851) 3.871 2.786 ( -3.148 1.835 0.520) 3.680 3.132 ( -0.951 1.413 3.817) 4.180 3.173 ( -1.938 -2.050 3.867) 4.786 3.229 ( -5.804 1.577 -4.612) 7.579 3.270 ( -6.003 -1.502 -4.575) 7.696 3.644 ( 2.607 13.239 0.946) 13.527 3.694 ( 1.295 11.837 -3.374) 12.376 3.902 ( 2.275 -9.980 -0.192) 10.238 3.931 ( 1.165 -9.637 -3.229) 10.230 4.073 ( 6.142 8.558 1.640) 10.661 4.103 ( 4.614 7.497 -0.918) 8.851 4.190 ( 8.808 0.092 -0.210) 8.811 4.242 ( 8.429 -2.015 -5.097) 10.054 4.639 ( -5.920 7.984 6.422) 11.833 4.736 ( -3.699 -0.815 1.519) 4.081 4.806 ( -1.558 7.632 -2.002) 8.042 4.894 ( -0.616 -0.039 -6.626) 6.654 4.962 ( 1.460 -0.093 1.534) 2.120 5.024 ( 0.024 -3.419 -5.214) 6.235 5.133 ( -2.783 0.232 3.818) 4.731 5.236 ( -4.760 -4.549 -5.518) 8.591 5.420 ( -1.329 -2.161 0.371) 2.564 5.433 ( -1.451 -4.736 -0.962) 5.046 5.584 ( -5.997 -2.846 -0.820) 6.689 5.622 ( -6.674 -5.669 -4.031) 9.640 5.913 ( 7.064 -0.757 1.042) 7.180 5.920 ( 6.401 -0.993 0.388) 6.489 6.215 ( -5.455 2.540 1.414) 6.182 6.231 ( -5.051 1.041 -0.046) 5.157 6.612 ( 8.957 -0.450 3.539) 9.642 6.631 ( 10.445 -2.239 2.202) 10.907 7.023 ( -7.033 2.023 5.081) 8.909 7.065 ( -4.538 -2.368 0.909) 5.198 7.170 ( 2.494 1.659 0.744) 3.087 7.203 ( 3.397 -1.630 -2.846) 4.722 7.378 ( -3.207 3.227 1.897) 4.929 7.427 ( -3.426 -0.752 -2.115) 4.096 8.439 ( 5.334 0.006 0.426) 5.351 8.453 ( 4.948 -1.256 -0.761) 5.161 8.631 ( -1.711 2.181 1.794) 3.302 8.652 ( -1.396 0.589 -0.280) 1.541 8.786 ( 0.496 3.382 3.411) 4.829 8.826 ( 0.191 1.333 -0.265) 1.372 8.894 ( -2.275 -0.155 1.293) 2.622 8.908 ( -1.076 -1.016 -0.119) 1.484 9.066 ( 0.118 10.613 3.742) 11.254 9.161 ( -3.049 9.861 -4.455) 11.242 9.365 ( -2.649 -8.084 3.572) 9.226 9.451 ( -5.341 -7.045 -3.810) 9.626 9.665 ( 4.809 3.890 4.059) 7.398 9.702 ( 4.745 3.456 2.059) 6.220 9.803 ( 3.563 0.488 -0.071) 3.597 9.871 ( 5.243 -3.366 -4.400) 7.628 10.041 ( 2.196 3.198 3.422) 5.173 10.117 ( 5.068 -2.575 -3.230) 6.538 10.429 ( -6.321 1.454 0.067) 6.487 10.486 ( -5.602 -3.178 -4.597) 7.913 11.930 ( 2.069 20.964 -0.222) 21.067 12.028 ( -1.476 18.817 -9.050) 20.932 12.399 ( -0.354 -21.800 0.391) 21.806 12.468 ( -2.779 -21.302 -6.033) 22.313 ======================= Grid point 157 (60/60) ======================= q-point: (-0.50 0.43 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.639 ( -0.446 2.864 1.411) 3.224 1.639 ( 0.446 2.864 1.411) 3.224 1.685 ( -0.649 -0.757 -0.432) 1.087 1.685 ( 0.649 -0.757 -0.432) 1.087 1.927 ( -0.376 0.921 3.287) 3.435 1.927 ( 0.376 0.921 3.287) 3.435 1.965 ( -0.384 -2.326 -0.108) 2.360 1.965 ( 0.384 -2.326 -0.108) 2.360 2.691 ( -3.898 1.275 0.950) 4.210 2.691 ( 3.898 1.275 0.950) 4.210 2.698 ( -3.764 0.355 0.448) 3.808 2.698 ( 3.764 0.355 0.448) 3.808 3.138 ( -2.056 0.853 -0.973) 2.429 3.138 ( 2.056 0.853 -0.973) 2.429 3.170 ( -2.335 -1.832 -0.927) 3.109 3.170 ( 2.335 -1.832 -0.927) 3.109 3.693 ( -1.405 12.232 -0.199) 12.314 3.693 ( 1.405 12.232 -0.199) 12.314 3.926 ( -0.754 -8.368 -1.247) 8.494 3.926 ( 0.754 -8.368 -1.247) 8.494 4.228 ( -1.368 6.996 1.425) 7.270 4.228 ( 1.368 6.996 1.425) 7.270 4.282 ( -3.346 3.767 -0.590) 5.073 4.282 ( 3.346 3.767 -0.590) 5.073 4.648 ( -7.178 6.240 -3.003) 9.974 4.648 ( 7.178 6.240 -3.003) 9.974 4.782 ( -6.322 -5.138 -1.976) 8.383 4.782 ( 6.322 -5.138 -1.976) 8.383 5.022 ( -2.478 2.975 1.165) 4.044 5.022 ( 2.478 2.975 1.165) 4.044 5.140 ( -3.726 -4.587 -3.489) 6.863 5.140 ( 3.726 -4.587 -3.489) 6.863 5.428 ( -0.462 -2.608 -1.264) 2.935 5.428 ( 0.462 -2.608 -1.264) 2.935 5.502 ( -1.471 -6.986 -1.326) 7.262 5.502 ( 1.471 -6.986 -1.326) 7.262 6.063 ( -4.455 2.994 1.881) 5.688 6.063 ( 4.455 2.994 1.881) 5.688 6.092 ( -4.788 0.583 0.210) 4.828 6.092 ( 4.788 0.583 0.210) 4.828 6.821 ( -7.923 1.989 4.311) 9.236 6.821 ( 7.923 1.989 4.311) 9.236 6.883 ( -8.881 -3.326 1.401) 9.586 6.883 ( 8.881 -3.326 1.401) 9.586 7.268 ( -4.044 2.408 0.307) 4.717 7.268 ( 4.044 2.408 0.307) 4.717 7.328 ( -4.346 -2.766 -1.782) 5.451 7.328 ( 4.346 -2.766 -1.782) 5.451 8.547 ( -1.970 2.656 0.946) 3.440 8.547 ( 1.970 2.656 0.946) 3.440 8.591 ( -2.590 -0.550 0.227) 2.657 8.591 ( 2.590 -0.550 0.227) 2.657 8.807 ( -1.598 3.614 1.942) 4.403 8.807 ( 1.598 3.614 1.942) 4.403 8.874 ( -1.279 -2.455 -0.111) 2.771 8.874 ( 1.279 -2.455 -0.111) 2.771 9.099 ( -2.463 10.798 -0.665) 11.096 9.099 ( 2.463 10.798 -0.665) 11.096 9.360 ( -2.388 -11.900 -0.876) 12.169 9.360 ( 2.388 -11.900 -0.876) 12.169 9.746 ( -1.337 9.161 2.736) 9.654 9.746 ( 1.337 9.161 2.736) 9.654 9.890 ( -3.270 -4.717 4.110) 7.059 9.890 ( 3.270 -4.717 4.110) 7.059 10.153 ( -5.216 9.898 -4.316) 11.992 10.153 ( 5.216 9.898 -4.316) 11.992 10.355 ( -3.762 -8.325 -2.661) 9.515 10.355 ( 3.762 -8.325 -2.661) 9.515 11.983 ( -2.507 18.429 -4.837) 19.217 11.983 ( 2.507 18.429 -4.837) 19.217 12.411 ( -1.787 -20.798 -2.960) 21.084 12.411 ( 1.787 -20.798 -2.960) 21.084 =================== 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 3/18144 10.0 1317.559 1380.906 1563.646 0.000 0.000 -0.000 3/18144 20.0 323.902 368.666 328.504 0.000 0.000 -0.000 3/18144 30.0 113.822 139.328 112.249 0.000 0.000 -0.000 3/18144 40.0 55.761 71.229 54.808 0.000 0.000 -0.000 3/18144 50.0 33.082 43.602 32.688 0.000 0.000 -0.000 3/18144 60.0 22.056 29.793 21.980 0.000 0.000 -0.000 3/18144 70.0 15.904 21.916 16.004 0.000 0.000 -0.000 3/18144 80.0 12.141 17.006 12.335 0.000 0.000 -0.000 3/18144 90.0 9.680 13.743 9.921 0.000 0.000 -0.000 3/18144 100.0 7.983 11.461 8.245 0.000 0.000 -0.000 3/18144 110.0 6.762 9.799 7.030 0.000 0.000 -0.000 3/18144 120.0 5.851 8.546 6.118 0.000 0.000 -0.000 3/18144 130.0 5.151 7.573 5.412 0.000 0.000 -0.000 3/18144 140.0 4.599 6.799 4.852 0.000 0.000 -0.000 3/18144 150.0 4.154 6.170 4.398 0.000 0.000 -0.000 3/18144 160.0 3.788 5.650 4.023 0.000 0.000 -0.000 3/18144 170.0 3.483 5.213 3.708 0.000 0.000 -0.000 3/18144 180.0 3.224 4.841 3.440 0.000 0.000 -0.000 3/18144 190.0 3.002 4.520 3.210 0.000 0.000 -0.000 3/18144 200.0 2.810 4.241 3.010 0.000 0.000 -0.000 3/18144 210.0 2.642 3.995 2.834 0.000 0.000 -0.000 3/18144 220.0 2.493 3.777 2.678 0.000 0.000 -0.000 3/18144 230.0 2.361 3.583 2.539 0.000 0.000 -0.000 3/18144 240.0 2.243 3.409 2.414 0.000 0.000 -0.000 3/18144 250.0 2.136 3.251 2.302 0.000 0.000 -0.000 3/18144 260.0 2.040 3.108 2.200 0.000 0.000 -0.000 3/18144 270.0 1.952 2.977 2.107 0.000 0.000 -0.000 3/18144 280.0 1.872 2.858 2.022 0.000 0.000 -0.000 3/18144 290.0 1.798 2.748 1.943 0.000 0.000 -0.000 3/18144 300.0 1.730 2.646 1.871 0.000 0.000 -0.000 3/18144 310.0 1.667 2.552 1.804 0.000 0.000 -0.000 3/18144 320.0 1.609 2.465 1.742 0.000 0.000 -0.000 3/18144 330.0 1.555 2.383 1.684 0.000 0.000 -0.000 3/18144 340.0 1.504 2.307 1.630 0.000 0.000 -0.000 3/18144 350.0 1.457 2.236 1.579 0.000 0.000 -0.000 3/18144 360.0 1.413 2.169 1.532 0.000 0.000 -0.000 3/18144 370.0 1.371 2.106 1.487 0.000 0.000 -0.000 3/18144 380.0 1.332 2.047 1.445 0.000 0.000 -0.000 3/18144 390.0 1.295 1.991 1.406 0.000 0.000 -0.000 3/18144 400.0 1.261 1.938 1.368 0.000 0.000 -0.000 3/18144 410.0 1.228 1.888 1.333 0.000 0.000 0.000 3/18144 420.0 1.196 1.841 1.299 0.000 0.000 0.000 3/18144 430.0 1.167 1.796 1.267 0.000 0.000 0.000 3/18144 440.0 1.138 1.753 1.237 0.000 0.000 0.000 3/18144 450.0 1.112 1.712 1.208 0.000 0.000 0.000 3/18144 460.0 1.086 1.673 1.180 0.000 0.000 0.000 3/18144 470.0 1.062 1.636 1.154 0.000 0.000 0.000 3/18144 480.0 1.038 1.600 1.129 0.000 0.000 0.000 3/18144 490.0 1.016 1.566 1.105 0.000 0.000 0.000 3/18144 500.0 0.995 1.534 1.082 0.000 0.000 0.000 3/18144 510.0 0.974 1.502 1.060 0.000 0.000 0.000 3/18144 520.0 0.955 1.472 1.039 0.000 0.000 0.000 3/18144 530.0 0.936 1.444 1.018 0.000 0.000 0.000 3/18144 540.0 0.918 1.416 0.999 0.000 0.000 0.000 3/18144 550.0 0.901 1.389 0.980 0.000 0.000 0.000 3/18144 560.0 0.884 1.364 0.962 0.000 0.000 0.000 3/18144 570.0 0.868 1.339 0.944 0.000 0.000 0.000 3/18144 580.0 0.852 1.315 0.928 0.000 0.000 0.000 3/18144 590.0 0.837 1.292 0.911 0.000 0.000 0.000 3/18144 600.0 0.823 1.270 0.896 0.000 0.000 0.000 3/18144 610.0 0.809 1.249 0.881 0.000 0.000 0.000 3/18144 620.0 0.795 1.228 0.866 0.000 0.000 0.000 3/18144 630.0 0.782 1.208 0.852 0.000 0.000 0.000 3/18144 640.0 0.770 1.189 0.838 0.000 0.000 0.000 3/18144 650.0 0.758 1.170 0.825 0.000 0.000 0.000 3/18144 660.0 0.746 1.152 0.812 0.000 0.000 0.000 3/18144 670.0 0.734 1.135 0.800 0.000 0.000 0.000 3/18144 680.0 0.723 1.118 0.788 0.000 0.000 0.000 3/18144 690.0 0.713 1.101 0.776 0.000 0.000 0.000 3/18144 700.0 0.702 1.085 0.765 0.000 0.000 0.000 3/18144 710.0 0.692 1.069 0.754 0.000 0.000 0.000 3/18144 720.0 0.682 1.054 0.743 0.000 0.000 0.000 3/18144 730.0 0.673 1.040 0.733 0.000 0.000 0.000 3/18144 740.0 0.663 1.025 0.723 0.000 0.000 0.000 3/18144 750.0 0.654 1.011 0.713 0.000 0.000 0.000 3/18144 760.0 0.646 0.998 0.703 0.000 0.000 0.000 3/18144 770.0 0.637 0.985 0.694 0.000 0.000 0.000 3/18144 780.0 0.629 0.972 0.685 0.000 0.000 0.000 3/18144 790.0 0.621 0.959 0.676 0.000 0.000 0.000 3/18144 800.0 0.613 0.947 0.668 0.000 0.000 0.000 3/18144 810.0 0.605 0.935 0.659 0.000 0.000 0.000 3/18144 820.0 0.597 0.924 0.651 0.000 0.000 0.000 3/18144 830.0 0.590 0.912 0.643 0.000 0.000 0.000 3/18144 840.0 0.583 0.901 0.635 0.000 0.000 0.000 3/18144 850.0 0.576 0.891 0.628 0.000 0.000 0.000 3/18144 860.0 0.569 0.880 0.620 0.000 0.000 0.000 3/18144 870.0 0.563 0.870 0.613 0.000 0.000 0.000 3/18144 880.0 0.556 0.860 0.606 0.000 0.000 0.000 3/18144 890.0 0.550 0.850 0.599 0.000 0.000 0.000 3/18144 900.0 0.543 0.841 0.592 0.000 0.000 0.000 3/18144 910.0 0.537 0.831 0.586 0.000 0.000 0.000 3/18144 920.0 0.531 0.822 0.579 0.000 0.000 0.000 3/18144 930.0 0.526 0.813 0.573 0.000 0.000 0.000 3/18144 940.0 0.520 0.804 0.567 0.000 0.000 0.000 3/18144 950.0 0.514 0.796 0.561 0.000 0.000 0.000 3/18144 960.0 0.509 0.787 0.555 0.000 0.000 0.000 3/18144 970.0 0.504 0.779 0.549 0.000 0.000 0.000 3/18144 980.0 0.499 0.771 0.544 0.000 0.000 0.000 3/18144 990.0 0.493 0.763 0.538 0.000 0.000 0.000 3/18144 1000.0 0.488 0.756 0.533 0.000 0.000 0.000 3/18144 Thermal conductivity related properties were written into "kappa-m479.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:13:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|