----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 04:43:34]------------------------- Compiled with OpenMP support (max 48 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.691220939999999 0.000000000000000 0.000000000000000 b 0.000000000000000 6.935527499999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.309590600000000 Atomic positions (fractional): *1 S 0.65663446808230 0.99609607996870 0.14674163030643 32.065 2 S 0.65663446808230 0.50390392003130 0.14674163030643 32.065 3 S 0.34336553191769 0.00390392003130 0.85325836969357 32.065 4 S 0.15663446808230 0.99609607996870 0.35325836969357 32.065 *5 S 0.47387663970044 0.25000000000000 0.39039634667702 32.065 6 S 0.52612336029956 0.75000000000000 0.60960365332298 32.065 7 S 0.97387663970044 0.25000000000000 0.10960365332298 32.065 8 S 0.02612336029956 0.75000000000000 0.89039634667702 32.065 *9 S 0.21293274858153 0.25000000000000 0.59980193835876 32.065 10 S 0.78706725141847 0.75000000000000 0.40019806164124 32.065 11 S 0.71293274858153 0.25000000000000 0.90019806164124 32.065 12 S 0.34336553191769 0.49609607996870 0.85325836969357 32.065 13 S 0.15663446808230 0.50390392003130 0.35325836969357 32.065 14 S 0.84336553191770 0.00390392003130 0.64674163030643 32.065 15 S 0.28706725141847 0.75000000000000 0.09980193835876 32.065 16 S 0.84336553191770 0.49609607996870 0.64674163030643 32.065 *17 Rb 0.95992196553931 0.75000000000000 0.16450846126330 85.468 *18 Rb 0.84348895838464 0.25000000000000 0.39349010446028 85.468 19 Rb 0.15651104161536 0.75000000000000 0.60650989553972 85.468 20 Rb 0.34348895838464 0.25000000000000 0.10650989553972 85.468 21 Rb 0.54007803446069 0.25000000000000 0.66450846126330 85.468 22 Rb 0.45992196553931 0.75000000000000 0.33549153873670 85.468 23 Rb 0.65651104161536 0.75000000000000 0.89349010446028 85.468 24 Rb 0.04007803446069 0.25000000000000 0.83549153873670 85.468 *25 Mo 0.24812840948944 0.75000000000000 0.92509514971951 95.960 26 Mo 0.75187159051056 0.25000000000000 0.07490485028049 95.960 27 Mo 0.74812840948944 0.75000000000000 0.57490485028049 95.960 28 Mo 0.25187159051056 0.25000000000000 0.42509514971951 95.960 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.691220939999999 0.000000000000000 0.000000000000000 b 0.000000000000000 6.935527499999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.309590600000000 Atomic positions (fractional): *1 S 0.65663446808230 0.99609607996870 0.14674163030643 32.065 > 1 2 S 0.65663446808230 0.50390392003130 0.14674163030643 32.065 > 2 3 S 0.34336553191769 0.00390392003130 0.85325836969357 32.065 > 3 4 S 0.15663446808230 0.99609607996870 0.35325836969357 32.065 > 4 *5 S 0.47387663970044 0.25000000000000 0.39039634667702 32.065 > 5 6 S 0.52612336029956 0.75000000000000 0.60960365332298 32.065 > 6 7 S 0.97387663970044 0.25000000000000 0.10960365332298 32.065 > 7 8 S 0.02612336029956 0.75000000000000 0.89039634667702 32.065 > 8 *9 S 0.21293274858153 0.25000000000000 0.59980193835876 32.065 > 9 10 S 0.78706725141847 0.75000000000000 0.40019806164124 32.065 > 10 11 S 0.71293274858153 0.25000000000000 0.90019806164124 32.065 > 11 12 S 0.34336553191769 0.49609607996870 0.85325836969357 32.065 > 12 13 S 0.15663446808230 0.50390392003130 0.35325836969357 32.065 > 13 14 S 0.84336553191770 0.00390392003130 0.64674163030643 32.065 > 14 15 S 0.28706725141847 0.75000000000000 0.09980193835876 32.065 > 15 16 S 0.84336553191770 0.49609607996870 0.64674163030643 32.065 > 16 *17 Rb 0.95992196553931 0.75000000000000 0.16450846126330 85.468 > 17 *18 Rb 0.84348895838464 0.25000000000000 0.39349010446028 85.468 > 18 19 Rb 0.15651104161536 0.75000000000000 0.60650989553972 85.468 > 19 20 Rb 0.34348895838464 0.25000000000000 0.10650989553972 85.468 > 20 21 Rb 0.54007803446069 0.25000000000000 0.66450846126330 85.468 > 21 22 Rb 0.45992196553931 0.75000000000000 0.33549153873670 85.468 > 22 23 Rb 0.65651104161536 0.75000000000000 0.89349010446028 85.468 > 23 24 Rb 0.04007803446069 0.25000000000000 0.83549153873670 85.468 > 24 *25 Mo 0.24812840948944 0.75000000000000 0.92509514971951 95.960 > 25 26 Mo 0.75187159051056 0.25000000000000 0.07490485028049 95.960 > 26 27 Mo 0.74812840948944 0.75000000000000 0.57490485028049 95.960 > 27 28 Mo 0.25187159051056 0.25000000000000 0.42509514971951 95.960 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 19.382441879999998 0.000000000000000 0.000000000000000 b 0.000000000000000 13.871054999999998 0.000000000000000 c 0.000000000000000 0.000000000000000 12.309590600000000 Atomic positions (fractional): *1 S 0.32831723404115 0.49804803998435 0.14674163030643 32.065 > 1 2 S 0.82831723404115 0.49804803998435 0.14674163030643 32.065 > 1 3 S 0.32831723404115 0.99804803998435 0.14674163030643 32.065 > 1 4 S 0.82831723404115 0.99804803998435 0.14674163030643 32.065 > 1 5 S 0.32831723404115 0.25195196001565 0.14674163030643 32.065 > 2 6 S 0.82831723404115 0.25195196001565 0.14674163030643 32.065 > 2 7 S 0.32831723404115 0.75195196001565 0.14674163030643 32.065 > 2 8 S 0.82831723404115 0.75195196001565 0.14674163030643 32.065 > 2 9 S 0.17168276595885 0.00195196001565 0.85325836969357 32.065 > 3 10 S 0.67168276595885 0.00195196001565 0.85325836969357 32.065 > 3 11 S 0.17168276595885 0.50195196001565 0.85325836969357 32.065 > 3 12 S 0.67168276595885 0.50195196001565 0.85325836969357 32.065 > 3 13 S 0.07831723404115 0.49804803998435 0.35325836969357 32.065 > 4 14 S 0.57831723404115 0.49804803998435 0.35325836969357 32.065 > 4 15 S 0.07831723404115 0.99804803998435 0.35325836969357 32.065 > 4 16 S 0.57831723404115 0.99804803998435 0.35325836969357 32.065 > 4 *17 S 0.23693831985022 0.12500000000000 0.39039634667702 32.065 > 5 18 S 0.73693831985022 0.12500000000000 0.39039634667702 32.065 > 5 19 S 0.23693831985022 0.62500000000000 0.39039634667702 32.065 > 5 20 S 0.73693831985022 0.62500000000000 0.39039634667702 32.065 > 5 21 S 0.26306168014978 0.37500000000000 0.60960365332298 32.065 > 6 22 S 0.76306168014978 0.37500000000000 0.60960365332298 32.065 > 6 23 S 0.26306168014978 0.87500000000000 0.60960365332298 32.065 > 6 24 S 0.76306168014978 0.87500000000000 0.60960365332298 32.065 > 6 25 S 0.48693831985022 0.12500000000000 0.10960365332298 32.065 > 7 26 S 0.98693831985022 0.12500000000000 0.10960365332298 32.065 > 7 27 S 0.48693831985022 0.62500000000000 0.10960365332298 32.065 > 7 28 S 0.98693831985022 0.62500000000000 0.10960365332298 32.065 > 7 29 S 0.01306168014978 0.37500000000000 0.89039634667702 32.065 > 8 30 S 0.51306168014978 0.37500000000000 0.89039634667702 32.065 > 8 31 S 0.01306168014978 0.87500000000000 0.89039634667702 32.065 > 8 32 S 0.51306168014978 0.87500000000000 0.89039634667702 32.065 > 8 *33 S 0.10646637429077 0.12500000000000 0.59980193835876 32.065 > 9 34 S 0.60646637429077 0.12500000000000 0.59980193835876 32.065 > 9 35 S 0.10646637429077 0.62500000000000 0.59980193835876 32.065 > 9 36 S 0.60646637429077 0.62500000000000 0.59980193835876 32.065 > 9 37 S 0.39353362570923 0.37500000000000 0.40019806164124 32.065 > 10 38 S 0.89353362570923 0.37500000000000 0.40019806164124 32.065 > 10 39 S 0.39353362570923 0.87500000000000 0.40019806164124 32.065 > 10 40 S 0.89353362570923 0.87500000000000 0.40019806164124 32.065 > 10 41 S 0.35646637429077 0.12500000000000 0.90019806164124 32.065 > 11 42 S 0.85646637429077 0.12500000000000 0.90019806164124 32.065 > 11 43 S 0.35646637429077 0.62500000000000 0.90019806164124 32.065 > 11 44 S 0.85646637429077 0.62500000000000 0.90019806164124 32.065 > 11 45 S 0.17168276595885 0.24804803998435 0.85325836969357 32.065 > 12 46 S 0.67168276595885 0.24804803998435 0.85325836969357 32.065 > 12 47 S 0.17168276595885 0.74804803998435 0.85325836969357 32.065 > 12 48 S 0.67168276595885 0.74804803998435 0.85325836969357 32.065 > 12 49 S 0.07831723404115 0.25195196001565 0.35325836969357 32.065 > 13 50 S 0.57831723404115 0.25195196001565 0.35325836969357 32.065 > 13 51 S 0.07831723404115 0.75195196001565 0.35325836969357 32.065 > 13 52 S 0.57831723404115 0.75195196001565 0.35325836969357 32.065 > 13 53 S 0.42168276595885 0.00195196001565 0.64674163030643 32.065 > 14 54 S 0.92168276595885 0.00195196001565 0.64674163030643 32.065 > 14 55 S 0.42168276595885 0.50195196001565 0.64674163030643 32.065 > 14 56 S 0.92168276595885 0.50195196001565 0.64674163030643 32.065 > 14 57 S 0.14353362570923 0.37500000000000 0.09980193835876 32.065 > 15 58 S 0.64353362570923 0.37500000000000 0.09980193835876 32.065 > 15 59 S 0.14353362570923 0.87500000000000 0.09980193835876 32.065 > 15 60 S 0.64353362570923 0.87500000000000 0.09980193835876 32.065 > 15 61 S 0.42168276595885 0.24804803998435 0.64674163030643 32.065 > 16 62 S 0.92168276595885 0.24804803998435 0.64674163030643 32.065 > 16 63 S 0.42168276595885 0.74804803998435 0.64674163030643 32.065 > 16 64 S 0.92168276595885 0.74804803998435 0.64674163030643 32.065 > 16 *65 Rb 0.47996098276965 0.37500000000000 0.16450846126330 85.468 > 17 66 Rb 0.97996098276965 0.37500000000000 0.16450846126330 85.468 > 17 67 Rb 0.47996098276965 0.87500000000000 0.16450846126330 85.468 > 17 68 Rb 0.97996098276965 0.87500000000000 0.16450846126330 85.468 > 17 *69 Rb 0.42174447919232 0.12500000000000 0.39349010446028 85.468 > 18 70 Rb 0.92174447919232 0.12500000000000 0.39349010446028 85.468 > 18 71 Rb 0.42174447919232 0.62500000000000 0.39349010446028 85.468 > 18 72 Rb 0.92174447919232 0.62500000000000 0.39349010446028 85.468 > 18 73 Rb 0.07825552080768 0.37500000000000 0.60650989553972 85.468 > 19 74 Rb 0.57825552080768 0.37500000000000 0.60650989553972 85.468 > 19 75 Rb 0.07825552080768 0.87500000000000 0.60650989553972 85.468 > 19 76 Rb 0.57825552080768 0.87500000000000 0.60650989553972 85.468 > 19 77 Rb 0.17174447919232 0.12500000000000 0.10650989553972 85.468 > 20 78 Rb 0.67174447919232 0.12500000000000 0.10650989553972 85.468 > 20 79 Rb 0.17174447919232 0.62500000000000 0.10650989553972 85.468 > 20 80 Rb 0.67174447919232 0.62500000000000 0.10650989553972 85.468 > 20 81 Rb 0.27003901723035 0.12500000000000 0.66450846126330 85.468 > 21 82 Rb 0.77003901723035 0.12500000000000 0.66450846126330 85.468 > 21 83 Rb 0.27003901723035 0.62500000000000 0.66450846126330 85.468 > 21 84 Rb 0.77003901723035 0.62500000000000 0.66450846126330 85.468 > 21 85 Rb 0.22996098276965 0.37500000000000 0.33549153873670 85.468 > 22 86 Rb 0.72996098276965 0.37500000000000 0.33549153873670 85.468 > 22 87 Rb 0.22996098276965 0.87500000000000 0.33549153873670 85.468 > 22 88 Rb 0.72996098276965 0.87500000000000 0.33549153873670 85.468 > 22 89 Rb 0.32825552080768 0.37500000000000 0.89349010446028 85.468 > 23 90 Rb 0.82825552080768 0.37500000000000 0.89349010446028 85.468 > 23 91 Rb 0.32825552080768 0.87500000000000 0.89349010446028 85.468 > 23 92 Rb 0.82825552080768 0.87500000000000 0.89349010446028 85.468 > 23 93 Rb 0.02003901723035 0.12500000000000 0.83549153873670 85.468 > 24 94 Rb 0.52003901723035 0.12500000000000 0.83549153873670 85.468 > 24 95 Rb 0.02003901723035 0.62500000000000 0.83549153873670 85.468 > 24 96 Rb 0.52003901723035 0.62500000000000 0.83549153873670 85.468 > 24 *97 Mo 0.12406420474472 0.37500000000000 0.92509514971951 95.960 > 25 98 Mo 0.62406420474472 0.37500000000000 0.92509514971951 95.960 > 25 99 Mo 0.12406420474472 0.87500000000000 0.92509514971951 95.960 > 25 100 Mo 0.62406420474472 0.87500000000000 0.92509514971951 95.960 > 25 101 Mo 0.37593579525528 0.12500000000000 0.07490485028049 95.960 > 26 102 Mo 0.87593579525528 0.12500000000000 0.07490485028049 95.960 > 26 103 Mo 0.37593579525528 0.62500000000000 0.07490485028049 95.960 > 26 104 Mo 0.87593579525528 0.62500000000000 0.07490485028049 95.960 > 26 105 Mo 0.37406420474472 0.37500000000000 0.57490485028049 95.960 > 27 106 Mo 0.87406420474472 0.37500000000000 0.57490485028049 95.960 > 27 107 Mo 0.37406420474472 0.87500000000000 0.57490485028049 95.960 > 27 108 Mo 0.87406420474472 0.87500000000000 0.57490485028049 95.960 > 27 109 Mo 0.12593579525528 0.12500000000000 0.42509514971951 95.960 > 28 110 Mo 0.62593579525528 0.12500000000000 0.42509514971951 95.960 > 28 111 Mo 0.12593579525528 0.62500000000000 0.42509514971951 95.960 > 28 112 Mo 0.62593579525528 0.62500000000000 0.42509514971951 95.960 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.3614270 0.0000000 0.0000000 0.0000000 4.8972093 0.0000000 0.0000000 0.0000000 4.6066175 -------------------------- Born effective charges -------------------------- 1 S -0.8305238 -0.6975379 0.4323596 -0.8512005 -2.1584386 0.8186153 0.3247019 0.7513273 -0.7402360 2 S -0.8305238 0.6975379 0.4323596 0.8512005 -2.1584386 -0.8186153 0.3247019 -0.7513273 -0.7402360 3 S -0.8305238 -0.6975379 0.4323596 -0.8512005 -2.1584386 0.8186153 0.3247019 0.7513273 -0.7402360 4 S -0.8305238 -0.6975379 -0.4323596 -0.8512005 -2.1584386 -0.8186153 -0.3247019 -0.7513273 -0.7402360 5 S -2.7409839 0.0000000 0.2828158 0.0000000 -0.4123109 0.0000000 0.3836441 0.0000000 -0.5129910 6 S -2.7409839 0.0000000 0.2828158 0.0000000 -0.4123109 0.0000000 0.3836441 0.0000000 -0.5129910 7 S -2.7409839 0.0000000 -0.2828158 0.0000000 -0.4123109 0.0000000 -0.3836441 0.0000000 -0.5129910 8 S -2.7409839 0.0000000 -0.2828158 0.0000000 -0.4123109 0.0000000 -0.3836441 0.0000000 -0.5129910 9 S -0.5228650 0.0000000 0.4714141 0.0000000 -0.5156658 0.0000000 0.3399625 0.0000000 -2.7347755 10 S -0.5228650 0.0000000 0.4714141 0.0000000 -0.5156658 0.0000000 0.3399625 0.0000000 -2.7347755 11 S -0.5228650 0.0000000 -0.4714141 0.0000000 -0.5156658 0.0000000 -0.3399625 0.0000000 -2.7347755 12 S -0.8305238 0.6975379 0.4323596 0.8512005 -2.1584386 -0.8186153 0.3247019 -0.7513273 -0.7402360 13 S -0.8305238 0.6975379 -0.4323596 0.8512005 -2.1584386 0.8186153 -0.3247019 0.7513273 -0.7402360 14 S -0.8305238 -0.6975379 -0.4323596 -0.8512005 -2.1584386 -0.8186153 -0.3247019 -0.7513273 -0.7402360 15 S -0.5228650 0.0000000 -0.4714141 0.0000000 -0.5156658 0.0000000 -0.3399625 0.0000000 -2.7347755 16 S -0.8305238 0.6975379 -0.4323596 0.8512005 -2.1584386 0.8186153 -0.3247019 0.7513273 -0.7402360 17 Rb 1.2141233 0.0000000 -0.0792652 0.0000000 1.4615350 0.0000000 -0.1545009 0.0000000 1.4070085 18 Rb 1.4382101 0.0000000 -0.0033576 0.0000000 1.1829136 0.0000000 -0.0080069 0.0000000 1.2110895 19 Rb 1.4382101 0.0000000 -0.0033576 0.0000000 1.1829136 0.0000000 -0.0080069 0.0000000 1.2110895 20 Rb 1.4382101 0.0000000 0.0033576 0.0000000 1.1829136 0.0000000 0.0080069 0.0000000 1.2110895 21 Rb 1.2141233 0.0000000 0.0792652 0.0000000 1.4615350 0.0000000 0.1545009 0.0000000 1.4070085 22 Rb 1.2141233 0.0000000 0.0792652 0.0000000 1.4615350 0.0000000 0.1545009 0.0000000 1.4070085 23 Rb 1.4382101 0.0000000 0.0033576 0.0000000 1.1829136 0.0000000 0.0080069 0.0000000 1.2110895 24 Rb 1.2141233 0.0000000 -0.0792652 0.0000000 1.4615350 0.0000000 -0.1545009 0.0000000 1.4070085 25 Mo 2.2725629 0.0000000 0.0783642 0.0000000 2.6004053 0.0000000 0.0204532 0.0000000 2.1101404 26 Mo 2.2725629 0.0000000 0.0783642 0.0000000 2.6004053 0.0000000 0.0204532 0.0000000 2.1101404 27 Mo 2.2725629 0.0000000 -0.0783642 0.0000000 2.6004053 0.0000000 -0.0204532 0.0000000 2.1101404 28 Mo 2.2725629 0.0000000 -0.0783642 0.0000000 2.6004053 0.0000000 -0.0204532 0.0000000 2.1101404 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1898 Number of blocks in projector: 1898 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: 492 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 292 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 292 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 274 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 274 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 274 Use standard eigh solver. Tree of FC basis block matrices: - (1898, 1864), data: False |-- (274, 268), data: True |-- (274, 268), data: True |-- (274, 268), data: True |-- (292, 290), data: True |-- (292, 290), data: True |-- (492, 480), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 480 - Time: 0.418 Solver_block: 200 / 480 - Time: 0.393 Solver_block: 300 / 480 - Time: 0.389 Solver_block: 400 / 480 - Time: 0.387 Solver_block: 480 / 480 - Time: 0.353 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.982 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1898 Number of blocks in projector: 1898 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: 492 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 292 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 292 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 274 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 274 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 274 Use standard eigh solver. Tree of FC basis block matrices: - (1898, 1864), data: False |-- (274, 268), data: True |-- (274, 268), data: True |-- (274, 268), data: True |-- (292, 290), data: True |-- (292, 290), data: True |-- (492, 480), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 04:43:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:43:52]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.691220939999999 0.000000000000000 0.000000000000000 b 0.000000000000000 6.935527499999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.309590600000000 Atomic positions (fractional): 1 S 0.65663446808230 0.99609607996870 0.14674163030643 32.065 2 S 0.65663446808230 0.50390392003130 0.14674163030643 32.065 3 S 0.34336553191769 0.00390392003130 0.85325836969357 32.065 4 S 0.15663446808230 0.99609607996870 0.35325836969357 32.065 5 S 0.47387663970044 0.25000000000000 0.39039634667702 32.065 6 S 0.52612336029956 0.75000000000000 0.60960365332298 32.065 7 S 0.97387663970044 0.25000000000000 0.10960365332298 32.065 8 S 0.02612336029956 0.75000000000000 0.89039634667702 32.065 9 S 0.21293274858153 0.25000000000000 0.59980193835876 32.065 10 S 0.78706725141847 0.75000000000000 0.40019806164124 32.065 11 S 0.71293274858153 0.25000000000000 0.90019806164124 32.065 12 S 0.34336553191769 0.49609607996870 0.85325836969357 32.065 13 S 0.15663446808230 0.50390392003130 0.35325836969357 32.065 14 S 0.84336553191770 0.00390392003130 0.64674163030643 32.065 15 S 0.28706725141847 0.75000000000000 0.09980193835876 32.065 16 S 0.84336553191770 0.49609607996870 0.64674163030643 32.065 17 Rb 0.95992196553931 0.75000000000000 0.16450846126330 85.468 18 Rb 0.84348895838464 0.25000000000000 0.39349010446028 85.468 19 Rb 0.15651104161536 0.75000000000000 0.60650989553972 85.468 20 Rb 0.34348895838464 0.25000000000000 0.10650989553972 85.468 21 Rb 0.54007803446069 0.25000000000000 0.66450846126330 85.468 22 Rb 0.45992196553931 0.75000000000000 0.33549153873670 85.468 23 Rb 0.65651104161536 0.75000000000000 0.89349010446028 85.468 24 Rb 0.04007803446069 0.25000000000000 0.83549153873670 85.468 25 Mo 0.24812840948944 0.75000000000000 0.92509514971951 95.960 26 Mo 0.75187159051056 0.25000000000000 0.07490485028049 95.960 27 Mo 0.74812840948944 0.75000000000000 0.57490485028049 95.960 28 Mo 0.25187159051056 0.25000000000000 0.42509514971951 95.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.382441879999998 0.000000000000000 0.000000000000000 b 0.000000000000000 13.871054999999998 0.000000000000000 c 0.000000000000000 0.000000000000000 12.309590600000000 Atomic positions (fractional): 1 S 0.32831723404115 0.49804803998435 0.14674163030643 32.065 > 1 2 S 0.82831723404115 0.49804803998435 0.14674163030643 32.065 > 1 3 S 0.32831723404115 0.99804803998435 0.14674163030643 32.065 > 1 4 S 0.82831723404115 0.99804803998435 0.14674163030643 32.065 > 1 5 S 0.32831723404115 0.25195196001565 0.14674163030643 32.065 > 5 6 S 0.82831723404115 0.25195196001565 0.14674163030643 32.065 > 5 7 S 0.32831723404115 0.75195196001565 0.14674163030643 32.065 > 5 8 S 0.82831723404115 0.75195196001565 0.14674163030643 32.065 > 5 9 S 0.17168276595885 0.00195196001565 0.85325836969357 32.065 > 9 10 S 0.67168276595885 0.00195196001565 0.85325836969357 32.065 > 9 11 S 0.17168276595885 0.50195196001565 0.85325836969357 32.065 > 9 12 S 0.67168276595885 0.50195196001565 0.85325836969357 32.065 > 9 13 S 0.07831723404115 0.49804803998435 0.35325836969357 32.065 > 13 14 S 0.57831723404115 0.49804803998435 0.35325836969357 32.065 > 13 15 S 0.07831723404115 0.99804803998435 0.35325836969357 32.065 > 13 16 S 0.57831723404115 0.99804803998435 0.35325836969357 32.065 > 13 17 S 0.23693831985022 0.12500000000000 0.39039634667702 32.065 > 17 18 S 0.73693831985022 0.12500000000000 0.39039634667702 32.065 > 17 19 S 0.23693831985022 0.62500000000000 0.39039634667702 32.065 > 17 20 S 0.73693831985022 0.62500000000000 0.39039634667702 32.065 > 17 21 S 0.26306168014978 0.37500000000000 0.60960365332298 32.065 > 21 22 S 0.76306168014978 0.37500000000000 0.60960365332298 32.065 > 21 23 S 0.26306168014978 0.87500000000000 0.60960365332298 32.065 > 21 24 S 0.76306168014978 0.87500000000000 0.60960365332298 32.065 > 21 25 S 0.48693831985022 0.12500000000000 0.10960365332298 32.065 > 25 26 S 0.98693831985022 0.12500000000000 0.10960365332298 32.065 > 25 27 S 0.48693831985022 0.62500000000000 0.10960365332298 32.065 > 25 28 S 0.98693831985022 0.62500000000000 0.10960365332298 32.065 > 25 29 S 0.01306168014978 0.37500000000000 0.89039634667702 32.065 > 29 30 S 0.51306168014978 0.37500000000000 0.89039634667702 32.065 > 29 31 S 0.01306168014978 0.87500000000000 0.89039634667702 32.065 > 29 32 S 0.51306168014978 0.87500000000000 0.89039634667702 32.065 > 29 33 S 0.10646637429077 0.12500000000000 0.59980193835876 32.065 > 33 34 S 0.60646637429077 0.12500000000000 0.59980193835876 32.065 > 33 35 S 0.10646637429077 0.62500000000000 0.59980193835876 32.065 > 33 36 S 0.60646637429077 0.62500000000000 0.59980193835876 32.065 > 33 37 S 0.39353362570923 0.37500000000000 0.40019806164124 32.065 > 37 38 S 0.89353362570923 0.37500000000000 0.40019806164124 32.065 > 37 39 S 0.39353362570923 0.87500000000000 0.40019806164124 32.065 > 37 40 S 0.89353362570923 0.87500000000000 0.40019806164124 32.065 > 37 41 S 0.35646637429077 0.12500000000000 0.90019806164124 32.065 > 41 42 S 0.85646637429077 0.12500000000000 0.90019806164124 32.065 > 41 43 S 0.35646637429077 0.62500000000000 0.90019806164124 32.065 > 41 44 S 0.85646637429077 0.62500000000000 0.90019806164124 32.065 > 41 45 S 0.17168276595885 0.24804803998435 0.85325836969357 32.065 > 45 46 S 0.67168276595885 0.24804803998435 0.85325836969357 32.065 > 45 47 S 0.17168276595885 0.74804803998435 0.85325836969357 32.065 > 45 48 S 0.67168276595885 0.74804803998435 0.85325836969357 32.065 > 45 49 S 0.07831723404115 0.25195196001565 0.35325836969357 32.065 > 49 50 S 0.57831723404115 0.25195196001565 0.35325836969357 32.065 > 49 51 S 0.07831723404115 0.75195196001565 0.35325836969357 32.065 > 49 52 S 0.57831723404115 0.75195196001565 0.35325836969357 32.065 > 49 53 S 0.42168276595885 0.00195196001565 0.64674163030643 32.065 > 53 54 S 0.92168276595885 0.00195196001565 0.64674163030643 32.065 > 53 55 S 0.42168276595885 0.50195196001565 0.64674163030643 32.065 > 53 56 S 0.92168276595885 0.50195196001565 0.64674163030643 32.065 > 53 57 S 0.14353362570923 0.37500000000000 0.09980193835876 32.065 > 57 58 S 0.64353362570923 0.37500000000000 0.09980193835876 32.065 > 57 59 S 0.14353362570923 0.87500000000000 0.09980193835876 32.065 > 57 60 S 0.64353362570923 0.87500000000000 0.09980193835876 32.065 > 57 61 S 0.42168276595885 0.24804803998435 0.64674163030643 32.065 > 61 62 S 0.92168276595885 0.24804803998435 0.64674163030643 32.065 > 61 63 S 0.42168276595885 0.74804803998435 0.64674163030643 32.065 > 61 64 S 0.92168276595885 0.74804803998435 0.64674163030643 32.065 > 61 65 Rb 0.47996098276965 0.37500000000000 0.16450846126330 85.468 > 65 66 Rb 0.97996098276965 0.37500000000000 0.16450846126330 85.468 > 65 67 Rb 0.47996098276965 0.87500000000000 0.16450846126330 85.468 > 65 68 Rb 0.97996098276965 0.87500000000000 0.16450846126330 85.468 > 65 69 Rb 0.42174447919232 0.12500000000000 0.39349010446028 85.468 > 69 70 Rb 0.92174447919232 0.12500000000000 0.39349010446028 85.468 > 69 71 Rb 0.42174447919232 0.62500000000000 0.39349010446028 85.468 > 69 72 Rb 0.92174447919232 0.62500000000000 0.39349010446028 85.468 > 69 73 Rb 0.07825552080768 0.37500000000000 0.60650989553972 85.468 > 73 74 Rb 0.57825552080768 0.37500000000000 0.60650989553972 85.468 > 73 75 Rb 0.07825552080768 0.87500000000000 0.60650989553972 85.468 > 73 76 Rb 0.57825552080768 0.87500000000000 0.60650989553972 85.468 > 73 77 Rb 0.17174447919232 0.12500000000000 0.10650989553972 85.468 > 77 78 Rb 0.67174447919232 0.12500000000000 0.10650989553972 85.468 > 77 79 Rb 0.17174447919232 0.62500000000000 0.10650989553972 85.468 > 77 80 Rb 0.67174447919232 0.62500000000000 0.10650989553972 85.468 > 77 81 Rb 0.27003901723035 0.12500000000000 0.66450846126330 85.468 > 81 82 Rb 0.77003901723035 0.12500000000000 0.66450846126330 85.468 > 81 83 Rb 0.27003901723035 0.62500000000000 0.66450846126330 85.468 > 81 84 Rb 0.77003901723035 0.62500000000000 0.66450846126330 85.468 > 81 85 Rb 0.22996098276965 0.37500000000000 0.33549153873670 85.468 > 85 86 Rb 0.72996098276965 0.37500000000000 0.33549153873670 85.468 > 85 87 Rb 0.22996098276965 0.87500000000000 0.33549153873670 85.468 > 85 88 Rb 0.72996098276965 0.87500000000000 0.33549153873670 85.468 > 85 89 Rb 0.32825552080768 0.37500000000000 0.89349010446028 85.468 > 89 90 Rb 0.82825552080768 0.37500000000000 0.89349010446028 85.468 > 89 91 Rb 0.32825552080768 0.87500000000000 0.89349010446028 85.468 > 89 92 Rb 0.82825552080768 0.87500000000000 0.89349010446028 85.468 > 89 93 Rb 0.02003901723035 0.12500000000000 0.83549153873670 85.468 > 93 94 Rb 0.52003901723035 0.12500000000000 0.83549153873670 85.468 > 93 95 Rb 0.02003901723035 0.62500000000000 0.83549153873670 85.468 > 93 96 Rb 0.52003901723035 0.62500000000000 0.83549153873670 85.468 > 93 97 Mo 0.12406420474472 0.37500000000000 0.92509514971951 95.960 > 97 98 Mo 0.62406420474472 0.37500000000000 0.92509514971951 95.960 > 97 99 Mo 0.12406420474472 0.87500000000000 0.92509514971951 95.960 > 97 100 Mo 0.62406420474472 0.87500000000000 0.92509514971951 95.960 > 97 101 Mo 0.37593579525528 0.12500000000000 0.07490485028049 95.960 > 101 102 Mo 0.87593579525528 0.12500000000000 0.07490485028049 95.960 > 101 103 Mo 0.37593579525528 0.62500000000000 0.07490485028049 95.960 > 101 104 Mo 0.87593579525528 0.62500000000000 0.07490485028049 95.960 > 101 105 Mo 0.37406420474472 0.37500000000000 0.57490485028049 95.960 > 105 106 Mo 0.87406420474472 0.37500000000000 0.57490485028049 95.960 > 105 107 Mo 0.37406420474472 0.87500000000000 0.57490485028049 95.960 > 105 108 Mo 0.87406420474472 0.87500000000000 0.57490485028049 95.960 > 105 109 Mo 0.12593579525528 0.12500000000000 0.42509514971951 95.960 > 109 110 Mo 0.62593579525528 0.12500000000000 0.42509514971951 95.960 > 109 111 Mo 0.12593579525528 0.62500000000000 0.42509514971951 95.960 > 109 112 Mo 0.62593579525528 0.62500000000000 0.42509514971951 95.960 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.3614270 0.0000000 0.0000000 0.0000000 4.8972093 0.0000000 0.0000000 0.0000000 4.6066175 -------------------------- Born effective charges -------------------------- 1 S -0.8305238 -0.6975379 0.4323596 -0.8512005 -2.1584386 0.8186153 0.3247019 0.7513273 -0.7402360 2 S -0.8305238 0.6975379 0.4323596 0.8512005 -2.1584386 -0.8186153 0.3247019 -0.7513273 -0.7402360 3 S -0.8305238 -0.6975379 0.4323596 -0.8512005 -2.1584386 0.8186153 0.3247019 0.7513273 -0.7402360 4 S -0.8305238 -0.6975379 -0.4323596 -0.8512005 -2.1584386 -0.8186153 -0.3247019 -0.7513273 -0.7402360 5 S -2.7409839 0.0000000 0.2828158 0.0000000 -0.4123109 0.0000000 0.3836441 0.0000000 -0.5129910 6 S -2.7409839 0.0000000 0.2828158 0.0000000 -0.4123109 0.0000000 0.3836441 0.0000000 -0.5129910 7 S -2.7409839 0.0000000 -0.2828158 0.0000000 -0.4123109 0.0000000 -0.3836441 0.0000000 -0.5129910 8 S -2.7409839 0.0000000 -0.2828158 0.0000000 -0.4123109 0.0000000 -0.3836441 0.0000000 -0.5129910 9 S -0.5228650 0.0000000 0.4714141 0.0000000 -0.5156658 0.0000000 0.3399625 0.0000000 -2.7347755 10 S -0.5228650 0.0000000 0.4714141 0.0000000 -0.5156658 0.0000000 0.3399625 0.0000000 -2.7347755 11 S -0.5228650 0.0000000 -0.4714141 0.0000000 -0.5156658 0.0000000 -0.3399625 0.0000000 -2.7347755 12 S -0.8305238 0.6975379 0.4323596 0.8512005 -2.1584386 -0.8186153 0.3247019 -0.7513273 -0.7402360 13 S -0.8305238 0.6975379 -0.4323596 0.8512005 -2.1584386 0.8186153 -0.3247019 0.7513273 -0.7402360 14 S -0.8305238 -0.6975379 -0.4323596 -0.8512005 -2.1584386 -0.8186153 -0.3247019 -0.7513273 -0.7402360 15 S -0.5228650 0.0000000 -0.4714141 0.0000000 -0.5156658 0.0000000 -0.3399625 0.0000000 -2.7347755 16 S -0.8305238 0.6975379 -0.4323596 0.8512005 -2.1584386 0.8186153 -0.3247019 0.7513273 -0.7402360 17 Rb 1.2141233 0.0000000 -0.0792652 0.0000000 1.4615350 0.0000000 -0.1545009 0.0000000 1.4070085 18 Rb 1.4382101 0.0000000 -0.0033576 0.0000000 1.1829136 0.0000000 -0.0080069 0.0000000 1.2110895 19 Rb 1.4382101 0.0000000 -0.0033576 0.0000000 1.1829136 0.0000000 -0.0080069 0.0000000 1.2110895 20 Rb 1.4382101 0.0000000 0.0033576 0.0000000 1.1829136 0.0000000 0.0080069 0.0000000 1.2110895 21 Rb 1.2141233 0.0000000 0.0792652 0.0000000 1.4615350 0.0000000 0.1545009 0.0000000 1.4070085 22 Rb 1.2141233 0.0000000 0.0792652 0.0000000 1.4615350 0.0000000 0.1545009 0.0000000 1.4070085 23 Rb 1.4382101 0.0000000 0.0033576 0.0000000 1.1829136 0.0000000 0.0080069 0.0000000 1.2110895 24 Rb 1.2141233 0.0000000 -0.0792652 0.0000000 1.4615350 0.0000000 -0.1545009 0.0000000 1.4070085 25 Mo 2.2725629 0.0000000 0.0783642 0.0000000 2.6004053 0.0000000 0.0204532 0.0000000 2.1101404 26 Mo 2.2725629 0.0000000 0.0783642 0.0000000 2.6004053 0.0000000 0.0204532 0.0000000 2.1101404 27 Mo 2.2725629 0.0000000 -0.0783642 0.0000000 2.6004053 0.0000000 -0.0204532 0.0000000 2.1101404 28 Mo 2.2725629 0.0000000 -0.0783642 0.0000000 2.6004053 0.0000000 -0.0204532 0.0000000 2.1101404 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 69, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000006 (xxx) 0.00000006 (xxx) 0.00000006 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xz) 0.00000000 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:44:11]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:44:12]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.691220939999999 0.000000000000000 0.000000000000000 b 0.000000000000000 6.935527499999999 0.000000000000000 c 0.000000000000000 0.000000000000000 12.309590600000000 Atomic positions (fractional): 1 S 0.65663446808230 0.99609607996870 0.14674163030643 32.065 2 S 0.65663446808230 0.50390392003130 0.14674163030643 32.065 3 S 0.34336553191769 0.00390392003130 0.85325836969357 32.065 4 S 0.15663446808230 0.99609607996870 0.35325836969357 32.065 5 S 0.47387663970044 0.25000000000000 0.39039634667702 32.065 6 S 0.52612336029956 0.75000000000000 0.60960365332298 32.065 7 S 0.97387663970044 0.25000000000000 0.10960365332298 32.065 8 S 0.02612336029956 0.75000000000000 0.89039634667702 32.065 9 S 0.21293274858153 0.25000000000000 0.59980193835876 32.065 10 S 0.78706725141847 0.75000000000000 0.40019806164124 32.065 11 S 0.71293274858153 0.25000000000000 0.90019806164124 32.065 12 S 0.34336553191769 0.49609607996870 0.85325836969357 32.065 13 S 0.15663446808230 0.50390392003130 0.35325836969357 32.065 14 S 0.84336553191770 0.00390392003130 0.64674163030643 32.065 15 S 0.28706725141847 0.75000000000000 0.09980193835876 32.065 16 S 0.84336553191770 0.49609607996870 0.64674163030643 32.065 17 Rb 0.95992196553931 0.75000000000000 0.16450846126330 85.468 18 Rb 0.84348895838464 0.25000000000000 0.39349010446028 85.468 19 Rb 0.15651104161536 0.75000000000000 0.60650989553972 85.468 20 Rb 0.34348895838464 0.25000000000000 0.10650989553972 85.468 21 Rb 0.54007803446069 0.25000000000000 0.66450846126330 85.468 22 Rb 0.45992196553931 0.75000000000000 0.33549153873670 85.468 23 Rb 0.65651104161536 0.75000000000000 0.89349010446028 85.468 24 Rb 0.04007803446069 0.25000000000000 0.83549153873670 85.468 25 Mo 0.24812840948944 0.75000000000000 0.92509514971951 95.960 26 Mo 0.75187159051056 0.25000000000000 0.07490485028049 95.960 27 Mo 0.74812840948944 0.75000000000000 0.57490485028049 95.960 28 Mo 0.25187159051056 0.25000000000000 0.42509514971951 95.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.382441879999998 0.000000000000000 0.000000000000000 b 0.000000000000000 13.871054999999998 0.000000000000000 c 0.000000000000000 0.000000000000000 12.309590600000000 Atomic positions (fractional): 1 S 0.32831723404115 0.49804803998435 0.14674163030643 32.065 > 1 2 S 0.82831723404115 0.49804803998435 0.14674163030643 32.065 > 1 3 S 0.32831723404115 0.99804803998435 0.14674163030643 32.065 > 1 4 S 0.82831723404115 0.99804803998435 0.14674163030643 32.065 > 1 5 S 0.32831723404115 0.25195196001565 0.14674163030643 32.065 > 5 6 S 0.82831723404115 0.25195196001565 0.14674163030643 32.065 > 5 7 S 0.32831723404115 0.75195196001565 0.14674163030643 32.065 > 5 8 S 0.82831723404115 0.75195196001565 0.14674163030643 32.065 > 5 9 S 0.17168276595885 0.00195196001565 0.85325836969357 32.065 > 9 10 S 0.67168276595885 0.00195196001565 0.85325836969357 32.065 > 9 11 S 0.17168276595885 0.50195196001565 0.85325836969357 32.065 > 9 12 S 0.67168276595885 0.50195196001565 0.85325836969357 32.065 > 9 13 S 0.07831723404115 0.49804803998435 0.35325836969357 32.065 > 13 14 S 0.57831723404115 0.49804803998435 0.35325836969357 32.065 > 13 15 S 0.07831723404115 0.99804803998435 0.35325836969357 32.065 > 13 16 S 0.57831723404115 0.99804803998435 0.35325836969357 32.065 > 13 17 S 0.23693831985022 0.12500000000000 0.39039634667702 32.065 > 17 18 S 0.73693831985022 0.12500000000000 0.39039634667702 32.065 > 17 19 S 0.23693831985022 0.62500000000000 0.39039634667702 32.065 > 17 20 S 0.73693831985022 0.62500000000000 0.39039634667702 32.065 > 17 21 S 0.26306168014978 0.37500000000000 0.60960365332298 32.065 > 21 22 S 0.76306168014978 0.37500000000000 0.60960365332298 32.065 > 21 23 S 0.26306168014978 0.87500000000000 0.60960365332298 32.065 > 21 24 S 0.76306168014978 0.87500000000000 0.60960365332298 32.065 > 21 25 S 0.48693831985022 0.12500000000000 0.10960365332298 32.065 > 25 26 S 0.98693831985022 0.12500000000000 0.10960365332298 32.065 > 25 27 S 0.48693831985022 0.62500000000000 0.10960365332298 32.065 > 25 28 S 0.98693831985022 0.62500000000000 0.10960365332298 32.065 > 25 29 S 0.01306168014978 0.37500000000000 0.89039634667702 32.065 > 29 30 S 0.51306168014978 0.37500000000000 0.89039634667702 32.065 > 29 31 S 0.01306168014978 0.87500000000000 0.89039634667702 32.065 > 29 32 S 0.51306168014978 0.87500000000000 0.89039634667702 32.065 > 29 33 S 0.10646637429077 0.12500000000000 0.59980193835876 32.065 > 33 34 S 0.60646637429077 0.12500000000000 0.59980193835876 32.065 > 33 35 S 0.10646637429077 0.62500000000000 0.59980193835876 32.065 > 33 36 S 0.60646637429077 0.62500000000000 0.59980193835876 32.065 > 33 37 S 0.39353362570923 0.37500000000000 0.40019806164124 32.065 > 37 38 S 0.89353362570923 0.37500000000000 0.40019806164124 32.065 > 37 39 S 0.39353362570923 0.87500000000000 0.40019806164124 32.065 > 37 40 S 0.89353362570923 0.87500000000000 0.40019806164124 32.065 > 37 41 S 0.35646637429077 0.12500000000000 0.90019806164124 32.065 > 41 42 S 0.85646637429077 0.12500000000000 0.90019806164124 32.065 > 41 43 S 0.35646637429077 0.62500000000000 0.90019806164124 32.065 > 41 44 S 0.85646637429077 0.62500000000000 0.90019806164124 32.065 > 41 45 S 0.17168276595885 0.24804803998435 0.85325836969357 32.065 > 45 46 S 0.67168276595885 0.24804803998435 0.85325836969357 32.065 > 45 47 S 0.17168276595885 0.74804803998435 0.85325836969357 32.065 > 45 48 S 0.67168276595885 0.74804803998435 0.85325836969357 32.065 > 45 49 S 0.07831723404115 0.25195196001565 0.35325836969357 32.065 > 49 50 S 0.57831723404115 0.25195196001565 0.35325836969357 32.065 > 49 51 S 0.07831723404115 0.75195196001565 0.35325836969357 32.065 > 49 52 S 0.57831723404115 0.75195196001565 0.35325836969357 32.065 > 49 53 S 0.42168276595885 0.00195196001565 0.64674163030643 32.065 > 53 54 S 0.92168276595885 0.00195196001565 0.64674163030643 32.065 > 53 55 S 0.42168276595885 0.50195196001565 0.64674163030643 32.065 > 53 56 S 0.92168276595885 0.50195196001565 0.64674163030643 32.065 > 53 57 S 0.14353362570923 0.37500000000000 0.09980193835876 32.065 > 57 58 S 0.64353362570923 0.37500000000000 0.09980193835876 32.065 > 57 59 S 0.14353362570923 0.87500000000000 0.09980193835876 32.065 > 57 60 S 0.64353362570923 0.87500000000000 0.09980193835876 32.065 > 57 61 S 0.42168276595885 0.24804803998435 0.64674163030643 32.065 > 61 62 S 0.92168276595885 0.24804803998435 0.64674163030643 32.065 > 61 63 S 0.42168276595885 0.74804803998435 0.64674163030643 32.065 > 61 64 S 0.92168276595885 0.74804803998435 0.64674163030643 32.065 > 61 65 Rb 0.47996098276965 0.37500000000000 0.16450846126330 85.468 > 65 66 Rb 0.97996098276965 0.37500000000000 0.16450846126330 85.468 > 65 67 Rb 0.47996098276965 0.87500000000000 0.16450846126330 85.468 > 65 68 Rb 0.97996098276965 0.87500000000000 0.16450846126330 85.468 > 65 69 Rb 0.42174447919232 0.12500000000000 0.39349010446028 85.468 > 69 70 Rb 0.92174447919232 0.12500000000000 0.39349010446028 85.468 > 69 71 Rb 0.42174447919232 0.62500000000000 0.39349010446028 85.468 > 69 72 Rb 0.92174447919232 0.62500000000000 0.39349010446028 85.468 > 69 73 Rb 0.07825552080768 0.37500000000000 0.60650989553972 85.468 > 73 74 Rb 0.57825552080768 0.37500000000000 0.60650989553972 85.468 > 73 75 Rb 0.07825552080768 0.87500000000000 0.60650989553972 85.468 > 73 76 Rb 0.57825552080768 0.87500000000000 0.60650989553972 85.468 > 73 77 Rb 0.17174447919232 0.12500000000000 0.10650989553972 85.468 > 77 78 Rb 0.67174447919232 0.12500000000000 0.10650989553972 85.468 > 77 79 Rb 0.17174447919232 0.62500000000000 0.10650989553972 85.468 > 77 80 Rb 0.67174447919232 0.62500000000000 0.10650989553972 85.468 > 77 81 Rb 0.27003901723035 0.12500000000000 0.66450846126330 85.468 > 81 82 Rb 0.77003901723035 0.12500000000000 0.66450846126330 85.468 > 81 83 Rb 0.27003901723035 0.62500000000000 0.66450846126330 85.468 > 81 84 Rb 0.77003901723035 0.62500000000000 0.66450846126330 85.468 > 81 85 Rb 0.22996098276965 0.37500000000000 0.33549153873670 85.468 > 85 86 Rb 0.72996098276965 0.37500000000000 0.33549153873670 85.468 > 85 87 Rb 0.22996098276965 0.87500000000000 0.33549153873670 85.468 > 85 88 Rb 0.72996098276965 0.87500000000000 0.33549153873670 85.468 > 85 89 Rb 0.32825552080768 0.37500000000000 0.89349010446028 85.468 > 89 90 Rb 0.82825552080768 0.37500000000000 0.89349010446028 85.468 > 89 91 Rb 0.32825552080768 0.87500000000000 0.89349010446028 85.468 > 89 92 Rb 0.82825552080768 0.87500000000000 0.89349010446028 85.468 > 89 93 Rb 0.02003901723035 0.12500000000000 0.83549153873670 85.468 > 93 94 Rb 0.52003901723035 0.12500000000000 0.83549153873670 85.468 > 93 95 Rb 0.02003901723035 0.62500000000000 0.83549153873670 85.468 > 93 96 Rb 0.52003901723035 0.62500000000000 0.83549153873670 85.468 > 93 97 Mo 0.12406420474472 0.37500000000000 0.92509514971951 95.960 > 97 98 Mo 0.62406420474472 0.37500000000000 0.92509514971951 95.960 > 97 99 Mo 0.12406420474472 0.87500000000000 0.92509514971951 95.960 > 97 100 Mo 0.62406420474472 0.87500000000000 0.92509514971951 95.960 > 97 101 Mo 0.37593579525528 0.12500000000000 0.07490485028049 95.960 > 101 102 Mo 0.87593579525528 0.12500000000000 0.07490485028049 95.960 > 101 103 Mo 0.37593579525528 0.62500000000000 0.07490485028049 95.960 > 101 104 Mo 0.87593579525528 0.62500000000000 0.07490485028049 95.960 > 101 105 Mo 0.37406420474472 0.37500000000000 0.57490485028049 95.960 > 105 106 Mo 0.87406420474472 0.37500000000000 0.57490485028049 95.960 > 105 107 Mo 0.37406420474472 0.87500000000000 0.57490485028049 95.960 > 105 108 Mo 0.87406420474472 0.87500000000000 0.57490485028049 95.960 > 105 109 Mo 0.12593579525528 0.12500000000000 0.42509514971951 95.960 > 109 110 Mo 0.62593579525528 0.12500000000000 0.42509514971951 95.960 > 109 111 Mo 0.12593579525528 0.62500000000000 0.42509514971951 95.960 > 109 112 Mo 0.62593579525528 0.62500000000000 0.42509514971951 95.960 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.3614270 0.0000000 0.0000000 0.0000000 4.8972093 0.0000000 0.0000000 0.0000000 4.6066175 -------------------------- Born effective charges -------------------------- 1 S -0.8305238 -0.6975379 0.4323596 -0.8512005 -2.1584386 0.8186153 0.3247019 0.7513273 -0.7402360 2 S -0.8305238 0.6975379 0.4323596 0.8512005 -2.1584386 -0.8186153 0.3247019 -0.7513273 -0.7402360 3 S -0.8305238 -0.6975379 0.4323596 -0.8512005 -2.1584386 0.8186153 0.3247019 0.7513273 -0.7402360 4 S -0.8305238 -0.6975379 -0.4323596 -0.8512005 -2.1584386 -0.8186153 -0.3247019 -0.7513273 -0.7402360 5 S -2.7409839 0.0000000 0.2828158 0.0000000 -0.4123109 0.0000000 0.3836441 0.0000000 -0.5129910 6 S -2.7409839 0.0000000 0.2828158 0.0000000 -0.4123109 0.0000000 0.3836441 0.0000000 -0.5129910 7 S -2.7409839 0.0000000 -0.2828158 0.0000000 -0.4123109 0.0000000 -0.3836441 0.0000000 -0.5129910 8 S -2.7409839 0.0000000 -0.2828158 0.0000000 -0.4123109 0.0000000 -0.3836441 0.0000000 -0.5129910 9 S -0.5228650 0.0000000 0.4714141 0.0000000 -0.5156658 0.0000000 0.3399625 0.0000000 -2.7347755 10 S -0.5228650 0.0000000 0.4714141 0.0000000 -0.5156658 0.0000000 0.3399625 0.0000000 -2.7347755 11 S -0.5228650 0.0000000 -0.4714141 0.0000000 -0.5156658 0.0000000 -0.3399625 0.0000000 -2.7347755 12 S -0.8305238 0.6975379 0.4323596 0.8512005 -2.1584386 -0.8186153 0.3247019 -0.7513273 -0.7402360 13 S -0.8305238 0.6975379 -0.4323596 0.8512005 -2.1584386 0.8186153 -0.3247019 0.7513273 -0.7402360 14 S -0.8305238 -0.6975379 -0.4323596 -0.8512005 -2.1584386 -0.8186153 -0.3247019 -0.7513273 -0.7402360 15 S -0.5228650 0.0000000 -0.4714141 0.0000000 -0.5156658 0.0000000 -0.3399625 0.0000000 -2.7347755 16 S -0.8305238 0.6975379 -0.4323596 0.8512005 -2.1584386 0.8186153 -0.3247019 0.7513273 -0.7402360 17 Rb 1.2141233 0.0000000 -0.0792652 0.0000000 1.4615350 0.0000000 -0.1545009 0.0000000 1.4070085 18 Rb 1.4382101 0.0000000 -0.0033576 0.0000000 1.1829136 0.0000000 -0.0080069 0.0000000 1.2110895 19 Rb 1.4382101 0.0000000 -0.0033576 0.0000000 1.1829136 0.0000000 -0.0080069 0.0000000 1.2110895 20 Rb 1.4382101 0.0000000 0.0033576 0.0000000 1.1829136 0.0000000 0.0080069 0.0000000 1.2110895 21 Rb 1.2141233 0.0000000 0.0792652 0.0000000 1.4615350 0.0000000 0.1545009 0.0000000 1.4070085 22 Rb 1.2141233 0.0000000 0.0792652 0.0000000 1.4615350 0.0000000 0.1545009 0.0000000 1.4070085 23 Rb 1.4382101 0.0000000 0.0033576 0.0000000 1.1829136 0.0000000 0.0080069 0.0000000 1.2110895 24 Rb 1.2141233 0.0000000 -0.0792652 0.0000000 1.4615350 0.0000000 -0.1545009 0.0000000 1.4070085 25 Mo 2.2725629 0.0000000 0.0783642 0.0000000 2.6004053 0.0000000 0.0204532 0.0000000 2.1101404 26 Mo 2.2725629 0.0000000 0.0783642 0.0000000 2.6004053 0.0000000 0.0204532 0.0000000 2.1101404 27 Mo 2.2725629 0.0000000 -0.0783642 0.0000000 2.6004053 0.0000000 -0.0204532 0.0000000 2.1101404 28 Mo 2.2725629 0.0000000 -0.0783642 0.0000000 2.6004053 0.0000000 -0.0204532 0.0000000 2.1101404 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000006 (xxx) 0.00000006 (xxx) 0.00000006 (xxx) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 5 7 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.44, Number of G-points: 289, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/36) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.787 ( 0.000 0.000 0.000) 0.000 0.870 ( 0.000 0.000 0.000) 0.000 0.960 ( 0.000 0.000 0.000) 0.000 0.965 ( 0.000 0.000 0.000) 0.000 1.031 ( 0.000 0.000 0.000) 0.000 1.134 ( 0.000 0.000 0.000) 0.000 1.159 ( 0.000 0.000 0.000) 0.000 1.213 ( 0.000 0.000 0.000) 0.000 1.446 ( 0.000 0.000 0.000) 0.000 1.451 ( 0.000 0.000 0.000) 0.000 1.461 ( 0.000 0.000 0.000) 0.000 1.473 ( 0.000 0.000 0.000) 0.000 1.559 ( 0.000 0.000 0.000) 0.000 1.665 ( 0.000 0.000 0.000) 0.000 1.677 ( 0.000 0.000 0.000) 0.000 1.699 ( 0.000 0.000 0.000) 0.000 1.746 ( 0.000 0.000 0.000) 0.000 1.761 ( 0.000 0.000 0.000) 0.000 1.779 ( 0.000 0.000 0.000) 0.000 1.887 ( 0.000 0.000 0.000) 0.000 1.933 ( 0.000 0.000 0.000) 0.000 1.936 ( 0.000 0.000 0.000) 0.000 2.000 ( 0.000 0.000 0.000) 0.000 2.011 ( 0.000 0.000 0.000) 0.000 2.039 ( 0.000 0.000 0.000) 0.000 2.093 ( 0.000 0.000 0.000) 0.000 2.097 ( 0.000 0.000 0.000) 0.000 2.121 ( 0.000 0.000 0.000) 0.000 2.133 ( 0.000 0.000 0.000) 0.000 2.145 ( 0.000 0.000 0.000) 0.000 2.239 ( 0.000 0.000 0.000) 0.000 2.292 ( 0.000 0.000 0.000) 0.000 2.387 ( 0.000 0.000 0.000) 0.000 2.415 ( 0.000 0.000 0.000) 0.000 2.467 ( 0.000 0.000 0.000) 0.000 2.476 ( 0.000 0.000 0.000) 0.000 2.494 ( 0.000 0.000 0.000) 0.000 2.536 ( 0.000 0.000 0.000) 0.000 2.548 ( 0.000 0.000 0.000) 0.000 2.562 ( 0.000 0.000 0.000) 0.000 2.744 ( 0.000 0.000 0.000) 0.000 3.036 ( 0.000 0.000 0.000) 0.000 3.076 ( 0.000 0.000 0.000) 0.000 3.138 ( 0.000 0.000 0.000) 0.000 3.148 ( 0.000 0.000 0.000) 0.000 5.041 ( 0.000 0.000 0.000) 0.000 5.058 ( 0.000 0.000 0.000) 0.000 5.079 ( 0.000 0.000 0.000) 0.000 5.102 ( 0.000 0.000 0.000) 0.000 5.204 ( 0.000 0.000 0.000) 0.000 5.233 ( 0.000 0.000 0.000) 0.000 5.244 ( 0.000 0.000 0.000) 0.000 5.277 ( 0.000 0.000 0.000) 0.000 5.398 ( 0.000 0.000 0.000) 0.000 5.422 ( 0.000 0.000 0.000) 0.000 5.441 ( 0.000 0.000 0.000) 0.000 5.457 ( 0.000 0.000 0.000) 0.000 5.458 ( 0.000 0.000 0.000) 0.000 5.477 ( 0.000 0.000 0.000) 0.000 5.491 ( 0.000 0.000 0.000) 0.000 5.511 ( 0.000 0.000 0.000) 0.000 5.738 ( 0.000 0.000 0.000) 0.000 5.742 ( 0.000 0.000 0.000) 0.000 5.744 ( 0.000 0.000 0.000) 0.000 5.797 ( 0.000 0.000 0.000) 0.000 13.709 ( 0.000 0.000 0.000) 0.000 13.720 ( 0.000 0.000 0.000) 0.000 13.721 ( 0.000 0.000 0.000) 0.000 13.737 ( 0.000 0.000 0.000) 0.000 14.237 ( 0.000 0.000 0.000) 0.000 14.278 ( 0.000 0.000 0.000) 0.000 14.292 ( 0.000 0.000 0.000) 0.000 14.313 ( 0.000 0.000 0.000) 0.000 14.386 ( 0.000 0.000 0.000) 0.000 14.392 ( 0.000 0.000 0.000) 0.000 14.416 ( 0.000 0.000 0.000) 0.000 14.447 ( 0.000 0.000 0.000) 0.000 14.544 ( 0.000 0.000 0.000) 0.000 14.662 ( 0.000 0.000 0.000) 0.000 14.837 ( 0.000 0.000 0.000) 0.000 15.099 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/36) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.311 ( 14.808 0.000 0.000) 14.808 0.340 ( 16.034 0.000 0.000) 16.034 0.588 ( 27.233 0.000 0.000) 27.233 0.841 ( 3.547 0.000 0.000) 3.547 0.885 ( 1.387 0.000 0.000) 1.387 0.961 ( -0.073 0.000 0.000) 0.073 0.974 ( 2.600 0.000 0.000) 2.600 1.062 ( -7.162 0.000 0.000) 7.162 1.146 ( 8.698 0.000 0.000) 8.698 1.159 ( 0.622 0.000 0.000) 0.622 1.209 ( -0.426 0.000 0.000) 0.426 1.402 ( -6.670 0.000 0.000) 6.670 1.440 ( -0.477 0.000 0.000) 0.477 1.454 ( -0.002 0.000 0.000) 0.002 1.488 ( -0.586 0.000 0.000) 0.586 1.545 ( -1.828 0.000 0.000) 1.828 1.639 ( 0.123 0.000 0.000) 0.123 1.646 ( -2.469 0.000 0.000) 2.469 1.730 ( -0.388 0.000 0.000) 0.388 1.764 ( 1.676 0.000 0.000) 1.676 1.774 ( 3.401 0.000 0.000) 3.401 1.860 ( 2.051 0.000 0.000) 2.051 1.886 ( -0.097 0.000 0.000) 0.097 1.895 ( -1.960 0.000 0.000) 1.960 1.921 ( -7.926 0.000 0.000) 7.926 1.923 ( -3.224 0.000 0.000) 3.224 1.933 ( -1.314 0.000 0.000) 1.314 2.027 ( -0.711 0.000 0.000) 0.711 2.130 ( 2.155 0.000 0.000) 2.155 2.142 ( -4.540 0.000 0.000) 4.540 2.142 ( 3.295 0.000 0.000) 3.295 2.155 ( 2.413 0.000 0.000) 2.413 2.248 ( 3.434 0.000 0.000) 3.434 2.273 ( 3.692 0.000 0.000) 3.692 2.283 ( -0.955 0.000 0.000) 0.955 2.350 ( -2.672 0.000 0.000) 2.672 2.407 ( -0.340 0.000 0.000) 0.340 2.494 ( -1.818 0.000 0.000) 1.818 2.503 ( 1.417 0.000 0.000) 1.417 2.512 ( 1.317 0.000 0.000) 1.317 2.515 ( -1.614 0.000 0.000) 1.614 2.551 ( -0.768 0.000 0.000) 0.768 2.619 ( 1.036 0.000 0.000) 1.036 2.727 ( -1.902 0.000 0.000) 1.902 3.038 ( 0.157 0.000 0.000) 0.157 3.072 ( -0.428 0.000 0.000) 0.428 3.179 ( 2.890 0.000 0.000) 2.890 3.415 ( -2.968 0.000 0.000) 2.968 5.042 ( 0.158 0.000 0.000) 0.158 5.057 ( -0.163 0.000 0.000) 0.163 5.082 ( 0.241 0.000 0.000) 0.241 5.101 ( -0.186 0.000 0.000) 0.186 5.207 ( 0.267 0.000 0.000) 0.267 5.239 ( 0.468 0.000 0.000) 0.468 5.240 ( -0.412 0.000 0.000) 0.412 5.275 ( -0.246 0.000 0.000) 0.246 5.400 ( 0.180 0.000 0.000) 0.180 5.420 ( -0.247 0.000 0.000) 0.247 5.445 ( 0.310 0.000 0.000) 0.310 5.455 ( -0.114 0.000 0.000) 0.114 5.473 ( -0.321 0.000 0.000) 0.321 5.476 ( -0.978 0.000 0.000) 0.978 5.477 ( 0.752 0.000 0.000) 0.752 5.515 ( 0.018 0.000 0.000) 0.018 5.719 ( -0.940 0.000 0.000) 0.940 5.731 ( -1.041 0.000 0.000) 1.041 5.759 ( 0.786 0.000 0.000) 0.786 5.797 ( -0.185 0.000 0.000) 0.185 13.721 ( 0.083 0.000 0.000) 0.083 13.721 ( 0.091 0.000 0.000) 0.091 13.741 ( 0.281 0.000 0.000) 0.281 13.761 ( -0.272 0.000 0.000) 0.272 14.255 ( 1.702 0.000 0.000) 1.702 14.288 ( 0.914 0.000 0.000) 0.914 14.323 ( 0.942 0.000 0.000) 0.942 14.375 ( -1.023 0.000 0.000) 1.023 14.397 ( 0.364 0.000 0.000) 0.364 14.407 ( -0.896 0.000 0.000) 0.896 14.433 ( -1.279 0.000 0.000) 1.279 14.526 ( -1.667 0.000 0.000) 1.667 14.676 ( 1.700 0.000 0.000) 1.700 14.821 ( -0.930 0.000 0.000) 0.930 14.873 ( 3.105 0.000 0.000) 3.105 15.096 ( -2.358 0.000 0.000) 2.358 ======================= Grid point 2 (3/36) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.606 ( 13.635 0.000 0.000) 13.635 0.646 ( 13.021 0.000 0.000) 13.021 0.838 ( -4.508 0.000 0.000) 4.508 0.866 ( -11.311 0.000 0.000) 11.311 0.920 ( 1.754 0.000 0.000) 1.754 0.951 ( -0.992 0.000 0.000) 0.992 1.075 ( 6.746 0.000 0.000) 6.746 1.108 ( 21.657 0.000 0.000) 21.657 1.177 ( 1.018 0.000 0.000) 1.018 1.196 ( -0.791 0.000 0.000) 0.791 1.235 ( -8.451 0.000 0.000) 8.451 1.329 ( 7.392 0.000 0.000) 7.392 1.435 ( 0.133 0.000 0.000) 0.133 1.445 ( -0.698 0.000 0.000) 0.698 1.454 ( -8.526 0.000 0.000) 8.526 1.456 ( -3.105 0.000 0.000) 3.105 1.615 ( 0.184 0.000 0.000) 0.184 1.663 ( 0.252 0.000 0.000) 0.252 1.702 ( -5.835 0.000 0.000) 5.835 1.718 ( -1.383 0.000 0.000) 1.383 1.809 ( 2.488 0.000 0.000) 2.488 1.839 ( -0.085 0.000 0.000) 0.085 1.852 ( -1.418 0.000 0.000) 1.418 1.857 ( -1.970 0.000 0.000) 1.970 1.885 ( 0.150 0.000 0.000) 0.150 1.900 ( -1.368 0.000 0.000) 1.368 1.927 ( 2.944 0.000 0.000) 2.944 2.015 ( -4.627 0.000 0.000) 4.627 2.080 ( 2.755 0.000 0.000) 2.755 2.137 ( -1.506 0.000 0.000) 1.506 2.196 ( 2.608 0.000 0.000) 2.608 2.233 ( 3.746 0.000 0.000) 3.746 2.249 ( -2.305 0.000 0.000) 2.305 2.296 ( -2.553 0.000 0.000) 2.553 2.304 ( 1.741 0.000 0.000) 1.741 2.322 ( 0.538 0.000 0.000) 0.538 2.415 ( 1.323 0.000 0.000) 1.323 2.461 ( -2.793 0.000 0.000) 2.793 2.524 ( 3.915 0.000 0.000) 3.915 2.533 ( 0.781 0.000 0.000) 0.781 2.534 ( 0.605 0.000 0.000) 0.605 2.548 ( 0.701 0.000 0.000) 0.701 2.612 ( -1.018 0.000 0.000) 1.018 2.659 ( -4.415 0.000 0.000) 4.415 3.044 ( 0.538 0.000 0.000) 0.538 3.059 ( -0.757 0.000 0.000) 0.757 3.254 ( 4.014 0.000 0.000) 4.014 3.339 ( -4.106 0.000 0.000) 4.106 5.047 ( 0.258 0.000 0.000) 0.258 5.052 ( -0.260 0.000 0.000) 0.260 5.088 ( 0.350 0.000 0.000) 0.350 5.095 ( -0.319 0.000 0.000) 0.319 5.216 ( 0.543 0.000 0.000) 0.543 5.228 ( -0.633 0.000 0.000) 0.633 5.252 ( 0.734 0.000 0.000) 0.734 5.266 ( -0.605 0.000 0.000) 0.605 5.406 ( 0.327 0.000 0.000) 0.327 5.413 ( -0.369 0.000 0.000) 0.369 5.453 ( 0.515 0.000 0.000) 0.515 5.454 ( 0.086 0.000 0.000) 0.086 5.460 ( -0.512 0.000 0.000) 0.512 5.464 ( -0.521 0.000 0.000) 0.521 5.494 ( 0.830 0.000 0.000) 0.830 5.509 ( -0.565 0.000 0.000) 0.565 5.706 ( -0.250 0.000 0.000) 0.250 5.711 ( -0.698 0.000 0.000) 0.698 5.774 ( 0.706 0.000 0.000) 0.706 5.788 ( -0.615 0.000 0.000) 0.615 13.723 ( 0.071 0.000 0.000) 0.071 13.723 ( 0.071 0.000 0.000) 0.071 13.747 ( 0.318 0.000 0.000) 0.318 13.754 ( -0.355 0.000 0.000) 0.355 14.304 ( 2.923 0.000 0.000) 2.923 14.314 ( 1.517 0.000 0.000) 1.517 14.347 ( -1.582 0.000 0.000) 1.582 14.349 ( 1.518 0.000 0.000) 1.518 14.368 ( -2.978 0.000 0.000) 2.978 14.381 ( -1.492 0.000 0.000) 1.492 14.437 ( 1.746 0.000 0.000) 1.746 14.482 ( -2.365 0.000 0.000) 2.365 14.730 ( 3.081 0.000 0.000) 3.081 14.788 ( -2.295 0.000 0.000) 2.295 14.949 ( 4.012 0.000 0.000) 4.012 15.031 ( -3.736 0.000 0.000) 3.736 ======================= Grid point 5 (4/36) ======================= q-point: ( 0.00 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.264 ( 0.000 14.293 0.000) 14.293 0.277 ( 0.000 13.952 0.000) 13.952 0.643 ( 0.000 28.299 0.000) 28.299 0.817 ( 0.000 4.388 0.000) 4.388 0.952 ( 0.000 -0.070 0.000) 0.070 0.971 ( 0.000 3.832 0.000) 3.832 1.074 ( 0.000 7.508 0.000) 7.508 1.117 ( 0.000 10.585 0.000) 10.585 1.245 ( 0.000 6.655 0.000) 6.655 1.296 ( 0.000 13.326 0.000) 13.326 1.311 ( 0.000 3.413 0.000) 3.413 1.453 ( 0.000 4.991 0.000) 4.991 1.512 ( 0.000 3.084 0.000) 3.084 1.517 ( 0.000 4.383 0.000) 4.383 1.541 ( 0.000 0.435 0.000) 0.435 1.567 ( 0.000 5.906 0.000) 5.906 1.610 ( 0.000 -4.895 0.000) 4.895 1.670 ( 0.000 -2.938 0.000) 2.938 1.675 ( 0.000 -4.073 0.000) 4.073 1.678 ( 0.000 1.572 0.000) 1.572 1.779 ( 0.000 -0.054 0.000) 0.054 1.807 ( 0.000 2.765 0.000) 2.765 1.852 ( 0.000 -4.978 0.000) 4.978 1.855 ( 0.000 -5.440 0.000) 5.440 1.932 ( 0.000 0.678 0.000) 0.678 1.991 ( 0.000 -2.434 0.000) 2.434 2.034 ( 0.000 -0.527 0.000) 0.527 2.046 ( 0.000 -3.845 0.000) 3.845 2.055 ( 0.000 4.353 0.000) 4.353 2.093 ( 0.000 -2.417 0.000) 2.417 2.115 ( 0.000 1.009 0.000) 1.009 2.132 ( 0.000 2.114 0.000) 2.114 2.184 ( 0.000 0.371 0.000) 0.371 2.247 ( 0.000 0.758 0.000) 0.758 2.393 ( 0.000 -1.004 0.000) 1.004 2.435 ( 0.000 -1.229 0.000) 1.229 2.455 ( 0.000 4.176 0.000) 4.176 2.475 ( 0.000 -0.360 0.000) 0.360 2.494 ( 0.000 2.651 0.000) 2.651 2.543 ( 0.000 0.648 0.000) 0.648 2.593 ( 0.000 4.650 0.000) 4.650 2.628 ( 0.000 4.746 0.000) 4.746 2.750 ( 0.000 0.534 0.000) 0.534 2.842 ( 0.000 -2.376 0.000) 2.376 3.047 ( 0.000 1.347 0.000) 1.347 3.085 ( 0.000 1.110 0.000) 1.110 3.141 ( 0.000 -0.483 0.000) 0.483 3.143 ( 0.000 0.714 0.000) 0.714 5.056 ( 0.000 1.406 0.000) 1.406 5.071 ( 0.000 1.061 0.000) 1.061 5.088 ( 0.000 0.797 0.000) 0.797 5.111 ( 0.000 0.717 0.000) 0.717 5.191 ( 0.000 -1.440 0.000) 1.440 5.203 ( 0.000 -2.989 0.000) 2.989 5.222 ( 0.000 -2.361 0.000) 2.361 5.258 ( 0.000 -2.132 0.000) 2.132 5.390 ( 0.000 -2.989 0.000) 2.989 5.404 ( 0.000 0.238 0.000) 0.238 5.425 ( 0.000 -2.355 0.000) 2.355 5.462 ( 0.000 0.828 0.000) 0.828 5.463 ( 0.000 -2.635 0.000) 2.635 5.465 ( 0.000 0.731 0.000) 0.731 5.494 ( 0.000 1.390 0.000) 1.390 5.505 ( 0.000 -0.402 0.000) 0.402 5.683 ( 0.000 -4.450 0.000) 4.450 5.692 ( 0.000 -4.340 0.000) 4.340 5.702 ( 0.000 -3.371 0.000) 3.371 5.754 ( 0.000 -3.646 0.000) 3.646 13.703 ( 0.000 -0.591 0.000) 0.591 13.713 ( 0.000 -0.690 0.000) 0.690 13.714 ( 0.000 -0.601 0.000) 0.601 13.728 ( 0.000 -0.864 0.000) 0.864 14.238 ( 0.000 0.137 0.000) 0.137 14.258 ( 0.000 -0.642 0.000) 0.642 14.329 ( 0.000 1.992 0.000) 1.992 14.372 ( 0.000 -1.131 0.000) 1.131 14.407 ( 0.000 1.375 0.000) 1.375 14.438 ( 0.000 -0.508 0.000) 0.508 14.471 ( 0.000 4.067 0.000) 4.067 14.514 ( 0.000 -2.732 0.000) 2.732 14.668 ( 0.000 0.873 0.000) 0.873 14.808 ( 0.000 -2.564 0.000) 2.564 14.974 ( 0.000 1.044 0.000) 1.044 15.073 ( 0.000 -2.161 0.000) 2.161 ======================= Grid point 6 (5/36) ======================= q-point: ( 0.20 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.430 ( 11.867 8.333 0.000) 14.500 0.473 ( 13.721 8.594 0.000) 16.190 0.818 ( 13.512 14.126 0.000) 19.548 0.866 ( 5.537 9.968 0.000) 11.403 0.944 ( 1.841 0.841 0.000) 2.024 1.055 ( 3.325 10.429 0.000) 10.946 1.127 ( 5.872 -0.209 0.000) 5.876 1.128 ( 0.873 9.661 0.000) 9.700 1.206 ( -5.596 10.083 0.000) 11.532 1.233 ( -4.522 3.685 0.000) 5.833 1.270 ( 0.337 9.736 0.000) 9.742 1.428 ( -2.334 3.250 0.000) 4.001 1.461 ( -3.445 5.942 0.000) 6.868 1.518 ( 0.238 2.778 0.000) 2.788 1.541 ( -0.399 1.870 0.000) 1.912 1.552 ( -1.810 4.042 0.000) 4.428 1.600 ( -0.201 -2.701 0.000) 2.709 1.617 ( -1.604 -1.506 0.000) 2.200 1.701 ( 1.248 -2.475 0.000) 2.772 1.743 ( 1.587 -2.207 0.000) 2.718 1.765 ( -1.166 -0.428 0.000) 1.242 1.804 ( -1.363 -4.368 0.000) 4.576 1.843 ( -1.845 -4.446 0.000) 4.814 1.851 ( 1.489 -0.323 0.000) 1.523 1.895 ( -1.118 0.932 0.000) 1.455 1.963 ( -2.908 -0.505 0.000) 2.951 2.005 ( -1.345 4.171 0.000) 4.383 2.046 ( -0.580 0.727 0.000) 0.930 2.115 ( 1.790 -0.791 0.000) 1.957 2.121 ( -1.342 0.056 0.000) 1.343 2.141 ( -0.124 -1.234 0.000) 1.240 2.162 ( 5.849 -2.769 0.000) 6.471 2.186 ( 3.278 1.948 0.000) 3.813 2.268 ( 2.134 -0.361 0.000) 2.164 2.370 ( -2.430 0.757 0.000) 2.545 2.395 ( -1.600 1.237 0.000) 2.023 2.441 ( -0.003 3.024 0.000) 3.024 2.498 ( -1.897 1.763 0.000) 2.590 2.516 ( -0.355 0.110 0.000) 0.372 2.516 ( 2.441 1.588 0.000) 2.912 2.593 ( -0.411 3.853 0.000) 3.875 2.593 ( -2.680 3.203 0.000) 4.177 2.702 ( -5.058 6.963 0.000) 8.606 2.730 ( -2.203 0.229 0.000) 2.215 3.049 ( 0.124 1.336 0.000) 1.342 3.080 ( -0.493 1.051 0.000) 1.161 3.173 ( 2.743 -0.418 0.000) 2.775 3.272 ( 3.684 -7.504 0.000) 8.360 5.058 ( 0.139 1.384 0.000) 1.391 5.070 ( -0.101 1.132 0.000) 1.137 5.091 ( 0.253 0.805 0.000) 0.844 5.109 ( -0.162 0.744 0.000) 0.761 5.193 ( 0.230 -1.518 0.000) 1.535 5.209 ( 0.557 -2.937 0.000) 2.989 5.219 ( -0.303 -2.235 0.000) 2.255 5.254 ( -0.391 -2.295 0.000) 2.328 5.397 ( 0.579 -2.972 0.000) 3.028 5.406 ( 0.187 -0.038 0.000) 0.191 5.443 ( 1.196 -2.591 0.000) 2.853 5.453 ( -0.524 1.358 0.000) 1.456 5.457 ( -0.515 -1.704 0.000) 1.780 5.474 ( 0.359 0.716 0.000) 0.800 5.488 ( -0.361 1.076 0.000) 1.135 5.502 ( -0.378 -0.733 0.000) 0.825 5.661 ( -1.207 -4.342 0.000) 4.507 5.677 ( -1.207 -4.431 0.000) 4.592 5.711 ( 0.603 -3.827 0.000) 3.875 5.753 ( -0.256 -3.746 0.000) 3.755 13.712 ( -0.061 -0.841 0.000) 0.843 13.713 ( -0.090 -0.778 0.000) 0.783 13.732 ( 1.389 -1.547 0.000) 2.079 13.733 ( 0.394 -0.741 0.000) 0.839 14.231 ( 0.906 -1.128 0.000) 1.447 14.305 ( 1.929 0.786 0.000) 2.083 14.349 ( 1.840 1.521 0.000) 2.387 14.366 ( -0.495 -1.208 0.000) 1.306 14.393 ( -1.973 -0.740 0.000) 2.108 14.418 ( -0.797 1.689 0.000) 1.867 14.477 ( 0.062 3.583 0.000) 3.583 14.502 ( -1.036 -2.138 0.000) 2.376 14.686 ( 1.914 1.168 0.000) 2.242 14.842 ( 2.976 -2.664 0.000) 3.994 14.889 ( -4.731 3.948 0.000) 6.161 15.056 ( -2.076 -2.897 0.000) 3.564 ======================= Grid point 7 (6/36) ======================= q-point: ( 0.40 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.685 ( 11.605 4.483 0.000) 12.441 0.745 ( 12.173 8.256 0.000) 14.709 0.865 ( -3.742 3.516 0.000) 5.135 0.965 ( -5.367 3.120 0.000) 6.208 1.069 ( -0.199 7.599 0.000) 7.602 1.113 ( 1.591 13.236 0.000) 13.332 1.121 ( -0.604 4.381 0.000) 4.422 1.136 ( 1.435 7.128 0.000) 7.271 1.209 ( 9.368 10.476 0.000) 14.054 1.276 ( 4.527 -0.907 0.000) 4.617 1.297 ( 3.099 5.336 0.000) 6.171 1.378 ( -0.651 5.589 0.000) 5.627 1.390 ( -3.690 2.388 0.000) 4.395 1.486 ( -5.523 3.630 0.000) 6.610 1.521 ( -0.220 5.455 0.000) 5.459 1.525 ( -0.679 4.171 0.000) 4.226 1.604 ( 1.118 0.073 0.000) 1.121 1.617 ( 1.277 -3.805 0.000) 4.014 1.692 ( -2.560 -2.427 0.000) 3.528 1.698 ( -4.696 0.544 0.000) 4.728 1.739 ( 0.532 -4.800 0.000) 4.830 1.776 ( -2.914 -2.872 0.000) 4.092 1.829 ( 2.643 -0.283 0.000) 2.659 1.890 ( 2.618 -1.453 0.000) 2.995 1.891 ( -3.294 -0.082 0.000) 3.295 1.921 ( 1.159 1.127 0.000) 1.617 1.982 ( -0.857 3.942 0.000) 4.034 2.007 ( -4.479 0.149 0.000) 4.482 2.070 ( 2.436 0.011 0.000) 2.436 2.122 ( -1.414 -0.799 0.000) 1.624 2.224 ( 4.437 -0.071 0.000) 4.437 2.252 ( 2.285 2.154 0.000) 3.140 2.253 ( 2.417 -1.238 0.000) 2.715 2.310 ( 1.606 -0.956 0.000) 1.869 2.317 ( -3.986 0.812 0.000) 4.068 2.335 ( -2.039 2.490 0.000) 3.218 2.460 ( 1.497 4.126 0.000) 4.389 2.494 ( -1.568 2.766 0.000) 3.180 2.520 ( 2.994 -0.651 0.000) 3.064 2.547 ( -0.842 0.138 0.000) 0.853 2.563 ( 1.758 2.755 0.000) 3.268 2.583 ( -0.028 3.052 0.000) 3.052 2.628 ( -2.792 3.297 0.000) 4.320 2.659 ( -4.305 -0.047 0.000) 4.305 3.054 ( 0.434 1.298 0.000) 1.368 3.067 ( -0.726 1.078 0.000) 1.300 3.235 ( 2.900 -1.331 0.000) 3.191 3.283 ( -1.484 -3.974 0.000) 4.242 5.062 ( 0.234 1.332 0.000) 1.353 5.067 ( -0.229 1.255 0.000) 1.276 5.097 ( 0.350 0.817 0.000) 0.889 5.104 ( -0.295 0.794 0.000) 0.847 5.200 ( 0.437 -1.707 0.000) 1.762 5.210 ( -0.477 -2.018 0.000) 2.074 5.225 ( 0.859 -2.720 0.000) 2.853 5.242 ( -0.756 -2.544 0.000) 2.654 5.410 ( 0.538 -2.903 0.000) 2.952 5.412 ( 0.275 -1.140 0.000) 1.173 5.442 ( -0.375 2.220 0.000) 2.251 5.445 ( -0.563 0.363 0.000) 0.670 5.467 ( 1.111 -2.264 0.000) 2.522 5.479 ( 0.157 0.678 0.000) 0.696 5.483 ( -0.210 0.497 0.000) 0.540 5.488 ( -0.881 -1.306 0.000) 1.575 5.646 ( -0.213 -4.706 0.000) 4.711 5.653 ( -0.892 -4.661 0.000) 4.745 5.725 ( 0.789 -4.031 0.000) 4.107 5.742 ( -0.737 -3.920 0.000) 3.988 13.711 ( -0.014 -1.035 0.000) 1.035 13.711 ( -0.040 -1.012 0.000) 1.013 13.741 ( 0.364 -0.601 0.000) 0.702 13.745 ( 0.056 -0.802 0.000) 0.804 14.271 ( 2.689 -1.888 0.000) 3.286 14.334 ( 1.127 0.855 0.000) 1.415 14.334 ( -3.252 -1.895 0.000) 3.763 14.353 ( -0.754 -0.499 0.000) 0.904 14.387 ( 1.535 2.232 0.000) 2.709 14.408 ( -0.521 2.076 0.000) 2.141 14.473 ( -0.204 2.788 0.000) 2.795 14.480 ( -0.908 -0.096 0.000) 0.913 14.743 ( 3.257 1.501 0.000) 3.587 14.811 ( -3.265 2.290 0.000) 3.988 14.915 ( 3.868 -2.851 0.000) 4.805 14.995 ( -3.629 -2.955 0.000) 4.680 ======================= Grid point 10 (7/36) ======================= q-point: ( 0.00 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.570 ( 0.000 14.111 0.000) 14.111 0.585 ( 0.000 16.281 0.000) 16.281 0.875 ( 0.000 5.721 0.000) 5.721 0.987 ( 0.000 3.630 0.000) 3.630 1.006 ( 0.000 1.245 0.000) 1.245 1.230 ( 0.000 21.609 0.000) 21.609 1.230 ( 0.000 3.375 0.000) 3.375 1.236 ( 0.000 1.977 0.000) 1.977 1.361 ( 0.000 3.463 0.000) 3.463 1.377 ( 0.000 3.911 0.000) 3.911 1.474 ( 0.000 -6.772 0.000) 6.772 1.490 ( 0.000 -8.433 0.000) 8.433 1.515 ( 0.000 1.916 0.000) 1.916 1.561 ( 0.000 9.086 0.000) 9.086 1.561 ( 0.000 -6.501 0.000) 6.501 1.633 ( 0.000 3.131 0.000) 3.131 1.670 ( 0.000 10.008 0.000) 10.008 1.675 ( 0.000 8.463 0.000) 8.463 1.716 ( 0.000 -3.891 0.000) 3.891 1.732 ( 0.000 -0.619 0.000) 0.619 1.766 ( 0.000 1.899 0.000) 1.899 1.770 ( 0.000 8.867 0.000) 8.867 1.815 ( 0.000 1.474 0.000) 1.474 1.875 ( 0.000 4.380 0.000) 4.380 1.950 ( 0.000 -4.255 0.000) 4.255 1.954 ( 0.000 0.612 0.000) 0.612 1.989 ( 0.000 3.983 0.000) 3.983 2.021 ( 0.000 -0.897 0.000) 0.897 2.044 ( 0.000 -0.714 0.000) 0.714 2.131 ( 0.000 0.226 0.000) 0.226 2.137 ( 0.000 2.783 0.000) 2.783 2.141 ( 0.000 -2.868 0.000) 2.868 2.185 ( 0.000 1.359 0.000) 1.359 2.259 ( 0.000 0.043 0.000) 0.043 2.317 ( 0.000 -5.894 0.000) 5.894 2.426 ( 0.000 -0.398 0.000) 0.398 2.478 ( 0.000 -2.276 0.000) 2.276 2.502 ( 0.000 2.991 0.000) 2.991 2.565 ( 0.000 5.229 0.000) 5.229 2.574 ( 0.000 -1.568 0.000) 1.568 2.703 ( 0.000 5.100 0.000) 5.100 2.727 ( 0.000 4.306 0.000) 4.306 2.761 ( 0.000 0.416 0.000) 0.416 2.797 ( 0.000 -0.898 0.000) 0.898 3.103 ( 0.000 4.163 0.000) 4.163 3.137 ( 0.000 4.166 0.000) 4.166 3.143 ( 0.000 1.147 0.000) 1.147 3.182 ( 0.000 3.315 0.000) 3.315 5.088 ( 0.000 0.774 0.000) 0.774 5.088 ( 0.000 -0.538 0.000) 0.538 5.105 ( 0.000 -6.227 0.000) 6.227 5.107 ( 0.000 0.933 0.000) 0.933 5.128 ( 0.000 0.696 0.000) 0.696 5.134 ( 0.000 -3.541 0.000) 3.541 5.139 ( 0.000 -5.138 0.000) 5.138 5.164 ( 0.000 -7.243 0.000) 7.243 5.327 ( 0.000 -2.270 0.000) 2.270 5.349 ( 0.000 -3.949 0.000) 3.949 5.389 ( 0.000 -1.679 0.000) 1.679 5.397 ( 0.000 -3.021 0.000) 3.021 5.481 ( 0.000 0.782 0.000) 0.782 5.484 ( 0.000 0.910 0.000) 0.910 5.508 ( 0.000 0.729 0.000) 0.729 5.522 ( 0.000 1.027 0.000) 1.027 5.607 ( 0.000 -2.184 0.000) 2.184 5.611 ( 0.000 -2.452 0.000) 2.452 5.632 ( 0.000 -2.867 0.000) 2.867 5.678 ( 0.000 -3.209 0.000) 3.209 13.689 ( 0.000 -0.661 0.000) 0.661 13.695 ( 0.000 -0.903 0.000) 0.903 13.699 ( 0.000 -0.756 0.000) 0.756 13.706 ( 0.000 -1.088 0.000) 1.088 14.246 ( 0.000 0.713 0.000) 0.713 14.257 ( 0.000 0.512 0.000) 0.512 14.351 ( 0.000 -0.836 0.000) 0.836 14.353 ( 0.000 0.144 0.000) 0.144 14.395 ( 0.000 -1.761 0.000) 1.761 14.443 ( 0.000 -3.848 0.000) 3.848 14.459 ( 0.000 1.699 0.000) 1.699 14.547 ( 0.000 2.199 0.000) 2.199 14.705 ( 0.000 2.526 0.000) 2.526 14.757 ( 0.000 -1.498 0.000) 1.498 14.997 ( 0.000 1.029 0.000) 1.029 15.030 ( 0.000 -1.546 0.000) 1.546 ======================= Grid point 11 (8/36) ======================= q-point: ( 0.20 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.650 ( 7.218 12.194 0.000) 14.170 0.685 ( 8.582 12.137 0.000) 14.865 0.924 ( 4.187 5.527 0.000) 6.934 0.998 ( 2.022 4.288 0.000) 4.741 1.095 ( 5.926 -0.307 0.000) 5.933 1.204 ( -2.379 3.579 0.000) 4.297 1.260 ( 2.486 3.965 0.000) 4.680 1.302 ( 2.758 7.386 0.000) 7.884 1.337 ( 0.065 12.193 0.000) 12.193 1.339 ( -1.961 2.236 0.000) 2.974 1.469 ( 1.410 -5.587 0.000) 5.763 1.482 ( -3.856 6.718 0.000) 7.746 1.517 ( -0.578 2.059 0.000) 2.139 1.540 ( 1.913 -3.889 0.000) 4.334 1.578 ( 0.540 -2.999 0.000) 3.047 1.609 ( -4.113 7.930 0.000) 8.933 1.653 ( -2.459 3.582 0.000) 4.345 1.653 ( -0.542 4.663 0.000) 4.694 1.692 ( 0.086 3.378 0.000) 3.379 1.738 ( 0.205 0.668 0.000) 0.699 1.750 ( -3.474 4.190 0.000) 5.443 1.774 ( 1.115 0.771 0.000) 1.355 1.815 ( 1.610 5.392 0.000) 5.627 1.877 ( -0.173 3.041 0.000) 3.046 1.908 ( -1.322 -1.484 0.000) 1.987 1.973 ( -0.365 4.140 0.000) 4.156 2.036 ( 3.391 -0.806 0.000) 3.486 2.036 ( 0.552 -1.038 0.000) 1.176 2.099 ( -3.135 -1.981 0.000) 3.708 2.115 ( 4.930 -0.828 0.000) 4.999 2.133 ( 0.267 1.657 0.000) 1.679 2.142 ( 0.139 0.448 0.000) 0.469 2.207 ( 2.552 -0.011 0.000) 2.552 2.260 ( 0.376 -0.557 0.000) 0.672 2.321 ( -0.202 -5.259 0.000) 5.263 2.402 ( -0.933 -0.181 0.000) 0.951 2.484 ( -0.592 -1.952 0.000) 2.040 2.509 ( 0.996 3.603 0.000) 3.738 2.534 ( -2.055 -0.654 0.000) 2.157 2.586 ( 1.636 3.763 0.000) 4.103 2.672 ( -4.175 4.255 0.000) 5.961 2.688 ( -1.470 4.775 0.000) 4.996 2.733 ( -2.881 -0.005 0.000) 2.881 2.788 ( -1.601 1.357 0.000) 2.099 3.106 ( 0.370 4.250 0.000) 4.266 3.132 ( -0.360 4.382 0.000) 4.396 3.178 ( 2.636 1.373 0.000) 2.972 3.208 ( 1.926 1.164 0.000) 2.251 5.088 ( 0.056 0.674 0.000) 0.676 5.089 ( 0.056 -0.525 0.000) 0.528 5.110 ( 0.264 0.937 0.000) 0.973 5.111 ( 0.493 -6.385 0.000) 6.404 5.127 ( -0.122 0.753 0.000) 0.763 5.135 ( 0.043 -3.532 0.000) 3.532 5.139 ( 0.026 -4.944 0.000) 4.944 5.157 ( -0.544 -7.236 0.000) 7.256 5.333 ( 0.598 -2.370 0.000) 2.444 5.360 ( 0.949 -4.093 0.000) 4.202 5.380 ( -0.584 -1.935 0.000) 2.022 5.403 ( 0.186 -3.113 0.000) 3.118 5.486 ( 0.341 0.996 0.000) 1.052 5.488 ( 0.417 0.990 0.000) 1.074 5.502 ( -0.466 0.947 0.000) 1.055 5.518 ( -0.351 1.148 0.000) 1.201 5.590 ( -1.211 -2.027 0.000) 2.361 5.598 ( -1.138 -2.302 0.000) 2.568 5.635 ( 0.164 -3.076 0.000) 3.081 5.673 ( -0.527 -3.438 0.000) 3.478 13.693 ( -0.142 -0.850 0.000) 0.862 13.695 ( -0.250 -0.783 0.000) 0.822 13.706 ( 1.178 -1.101 0.000) 1.613 13.713 ( 0.482 -1.086 0.000) 1.188 14.220 ( -0.167 0.126 0.000) 0.209 14.311 ( 1.791 -0.353 0.000) 1.826 14.340 ( -0.867 -1.172 0.000) 1.457 14.363 ( -2.699 -1.709 0.000) 3.195 14.365 ( 1.879 -0.022 0.000) 1.879 14.454 ( 0.996 -2.244 0.000) 2.455 14.459 ( -0.091 1.825 0.000) 1.827 14.543 ( -0.524 1.813 0.000) 1.887 14.729 ( 2.299 2.748 0.000) 3.583 14.790 ( 2.887 -1.551 0.000) 3.278 14.953 ( -3.650 2.268 0.000) 4.297 15.005 ( -2.349 -1.672 0.000) 2.884 ======================= Grid point 12 (9/36) ======================= q-point: ( 0.40 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.831 ( 9.201 9.226 0.000) 13.030 0.885 ( 9.426 6.641 0.000) 11.531 0.974 ( -2.099 6.878 0.000) 7.191 1.020 ( -1.845 3.809 0.000) 4.233 1.159 ( -0.220 2.657 0.000) 2.666 1.181 ( 0.334 0.072 0.000) 0.342 1.263 ( -0.717 3.725 0.000) 3.793 1.282 ( -1.313 2.278 0.000) 2.629 1.358 ( 4.275 3.058 0.000) 5.256 1.395 ( 1.041 2.322 0.000) 2.545 1.426 ( -0.870 5.340 0.000) 5.410 1.483 ( -4.540 4.089 0.000) 6.110 1.538 ( 2.669 0.524 0.000) 2.720 1.541 ( 0.875 4.544 0.000) 4.627 1.559 ( 2.223 1.624 0.000) 2.753 1.573 ( -1.130 1.665 0.000) 2.012 1.618 ( -2.639 1.949 0.000) 3.281 1.631 ( -4.649 -0.766 0.000) 4.711 1.700 ( 4.000 6.882 0.000) 7.960 1.717 ( 2.619 6.491 0.000) 6.999 1.731 ( -0.901 3.809 0.000) 3.914 1.801 ( -0.259 4.008 0.000) 4.016 1.861 ( 1.901 5.194 0.000) 5.531 1.870 ( 0.614 -0.344 0.000) 0.704 1.879 ( -1.737 0.767 0.000) 1.899 1.947 ( -4.124 3.654 0.000) 5.510 2.013 ( -1.234 -0.580 0.000) 1.364 2.030 ( -1.081 0.166 0.000) 1.094 2.087 ( 1.880 1.158 0.000) 2.208 2.122 ( -1.104 0.888 0.000) 1.417 2.196 ( 3.682 -2.439 0.000) 4.416 2.210 ( 2.814 -2.400 0.000) 3.698 2.263 ( 0.688 -0.882 0.000) 1.119 2.285 ( 3.634 -1.831 0.000) 4.069 2.295 ( -2.222 -3.084 0.000) 3.801 2.359 ( -3.422 -0.526 0.000) 3.462 2.496 ( 2.152 -1.233 0.000) 2.480 2.534 ( 2.004 0.214 0.000) 2.015 2.536 ( 0.115 1.413 0.000) 1.418 2.572 ( -2.223 3.206 0.000) 3.902 2.645 ( 1.081 3.836 0.000) 3.985 2.646 ( -2.171 4.020 0.000) 4.569 2.658 ( -2.101 0.772 0.000) 2.238 2.724 ( -4.059 3.598 0.000) 5.424 3.116 ( 0.462 4.777 0.000) 4.799 3.124 ( -0.400 4.800 0.000) 4.816 3.226 ( 1.594 0.912 0.000) 1.837 3.237 ( 0.527 0.280 0.000) 0.597 5.090 ( 0.061 0.309 0.000) 0.315 5.090 ( 0.016 -0.238 0.000) 0.238 5.117 ( 0.336 0.898 0.000) 0.959 5.123 ( 0.088 -2.523 0.000) 2.525 5.124 ( 0.323 -2.988 0.000) 3.005 5.134 ( -0.251 -4.360 0.000) 4.367 5.140 ( 0.108 -4.782 0.000) 4.783 5.146 ( -0.463 -6.491 0.000) 6.507 5.350 ( 0.892 -2.371 0.000) 2.533 5.367 ( -0.727 -2.133 0.000) 2.253 5.382 ( 1.061 -4.231 0.000) 4.362 5.400 ( -0.544 -3.867 0.000) 3.905 5.490 ( 0.083 1.487 0.000) 1.489 5.493 ( -0.287 1.554 0.000) 1.580 5.499 ( 0.544 1.340 0.000) 1.446 5.509 ( -0.457 1.321 0.000) 1.398 5.571 ( -0.443 -2.028 0.000) 2.076 5.575 ( -0.821 -2.154 0.000) 2.305 5.641 ( 0.557 -3.596 0.000) 3.639 5.657 ( -0.886 -3.727 0.000) 3.830 13.690 ( -0.063 -0.777 0.000) 0.780 13.691 ( -0.128 -0.769 0.000) 0.779 13.722 ( 0.355 -1.146 0.000) 1.200 13.723 ( 0.374 -1.247 0.000) 1.302 14.242 ( 2.091 -0.813 0.000) 2.243 14.299 ( -3.212 -1.440 0.000) 3.520 14.320 ( -0.038 -1.967 0.000) 1.968 14.324 ( -0.516 -1.859 0.000) 1.929 14.421 ( 2.428 1.050 0.000) 2.646 14.452 ( -0.723 1.744 0.000) 1.888 14.483 ( 1.782 0.058 0.000) 1.783 14.521 ( -1.618 1.240 0.000) 2.039 14.792 ( 3.582 2.905 0.000) 4.612 14.862 ( 3.802 -1.639 0.000) 4.140 14.871 ( -3.973 3.002 0.000) 4.980 14.941 ( -3.676 -1.696 0.000) 4.048 ======================= Grid point 15 (10/36) ======================= q-point: ( 0.00 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.836 ( 0.000 11.008 0.000) 11.008 0.905 ( 0.000 13.688 0.000) 13.688 0.994 ( 0.000 -3.814 0.000) 3.814 1.002 ( 0.000 5.182 0.000) 5.182 1.101 ( 0.000 7.135 0.000) 7.135 1.223 ( 0.000 -2.865 0.000) 2.865 1.237 ( 0.000 -2.890 0.000) 2.890 1.273 ( 0.000 -8.826 0.000) 8.826 1.345 ( 0.000 -2.939 0.000) 2.939 1.356 ( 0.000 -1.780 0.000) 1.780 1.382 ( 0.000 -0.698 0.000) 0.698 1.411 ( 0.000 -5.753 0.000) 5.753 1.574 ( 0.000 2.052 0.000) 2.052 1.603 ( 0.000 -1.565 0.000) 1.565 1.621 ( 0.000 7.101 0.000) 7.101 1.680 ( 0.000 1.667 0.000) 1.667 1.709 ( 0.000 -0.876 0.000) 0.876 1.711 ( 0.000 -2.681 0.000) 2.681 1.761 ( 0.000 8.902 0.000) 8.902 1.851 ( 0.000 8.198 0.000) 8.198 1.864 ( 0.000 -1.622 0.000) 1.622 1.871 ( 0.000 4.662 0.000) 4.662 1.877 ( 0.000 5.425 0.000) 5.425 1.900 ( 0.000 -0.110 0.000) 0.110 1.958 ( 0.000 -2.361 0.000) 2.361 2.005 ( 0.000 1.962 0.000) 1.962 2.008 ( 0.000 0.995 0.000) 0.995 2.035 ( 0.000 -1.050 0.000) 1.050 2.111 ( 0.000 2.533 0.000) 2.533 2.137 ( 0.000 1.005 0.000) 1.005 2.150 ( 0.000 -3.343 0.000) 3.343 2.152 ( 0.000 -1.477 0.000) 1.477 2.196 ( 0.000 8.646 0.000) 8.646 2.199 ( 0.000 0.105 0.000) 0.105 2.232 ( 0.000 -2.682 0.000) 2.682 2.420 ( 0.000 0.048 0.000) 0.048 2.424 ( 0.000 -5.465 0.000) 5.465 2.450 ( 0.000 -6.479 0.000) 6.479 2.580 ( 0.000 3.821 0.000) 3.821 2.625 ( 0.000 0.147 0.000) 0.147 2.772 ( 0.000 0.802 0.000) 0.802 2.777 ( 0.000 2.106 0.000) 2.106 2.780 ( 0.000 0.662 0.000) 0.662 2.798 ( 0.000 -0.044 0.000) 0.044 3.191 ( 0.000 2.540 0.000) 2.540 3.191 ( 0.000 2.988 0.000) 2.988 3.237 ( 0.000 4.175 0.000) 4.175 3.256 ( 0.000 2.471 0.000) 2.471 4.983 ( 0.000 -3.787 0.000) 3.787 4.997 ( 0.000 -4.842 0.000) 4.842 4.998 ( 0.000 -4.057 0.000) 4.057 5.011 ( 0.000 -5.407 0.000) 5.407 5.123 ( 0.000 0.388 0.000) 0.388 5.123 ( 0.000 0.405 0.000) 0.405 5.129 ( 0.000 0.982 0.000) 0.982 5.138 ( 0.000 0.089 0.000) 0.089 5.300 ( 0.000 -0.619 0.000) 0.619 5.301 ( 0.000 -0.873 0.000) 0.873 5.357 ( 0.000 -0.847 0.000) 0.847 5.359 ( 0.000 -0.911 0.000) 0.911 5.493 ( 0.000 0.393 0.000) 0.393 5.496 ( 0.000 0.195 0.000) 0.195 5.522 ( 0.000 0.548 0.000) 0.548 5.530 ( 0.000 -0.145 0.000) 0.145 5.586 ( 0.000 -0.236 0.000) 0.236 5.592 ( 0.000 -0.982 0.000) 0.982 5.600 ( 0.000 0.823 0.000) 0.823 5.628 ( 0.000 -1.796 0.000) 1.796 13.679 ( 0.000 -0.260 0.000) 0.260 13.680 ( 0.000 -0.439 0.000) 0.439 13.687 ( 0.000 -0.333 0.000) 0.333 13.689 ( 0.000 -0.514 0.000) 0.514 14.267 ( 0.000 1.165 0.000) 1.165 14.275 ( 0.000 0.787 0.000) 0.787 14.343 ( 0.000 -0.474 0.000) 0.474 14.343 ( 0.000 0.182 0.000) 0.182 14.360 ( 0.000 -1.399 0.000) 1.399 14.369 ( 0.000 -2.948 0.000) 2.948 14.496 ( 0.000 2.005 0.000) 2.005 14.541 ( 0.000 -2.020 0.000) 2.020 14.752 ( 0.000 1.491 0.000) 1.491 14.758 ( 0.000 0.707 0.000) 0.707 15.011 ( 0.000 0.323 0.000) 0.323 15.014 ( 0.000 -0.189 0.000) 0.189 ======================= Grid point 16 (11/36) ======================= q-point: ( 0.20 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.897 ( 5.480 10.813 0.000) 12.122 0.942 ( 3.455 11.593 0.000) 12.097 1.042 ( 3.473 3.949 0.000) 5.259 1.045 ( 4.123 -2.439 0.000) 4.790 1.129 ( 1.916 4.172 0.000) 4.591 1.224 ( 0.266 -4.863 0.000) 4.871 1.224 ( -1.235 -0.607 0.000) 1.376 1.277 ( 0.829 -7.870 0.000) 7.914 1.352 ( 0.818 1.099 0.000) 1.370 1.366 ( -0.043 2.554 0.000) 2.554 1.404 ( 3.940 -4.789 0.000) 6.201 1.464 ( 2.632 -5.979 0.000) 6.533 1.566 ( -1.818 1.720 0.000) 2.503 1.580 ( -0.155 1.367 0.000) 1.376 1.581 ( -4.334 3.063 0.000) 5.308 1.651 ( -4.943 -2.993 0.000) 5.778 1.694 ( -1.260 0.881 0.000) 1.537 1.723 ( 2.979 -0.884 0.000) 3.108 1.759 ( 0.114 7.944 0.000) 7.945 1.812 ( -0.793 4.216 0.000) 4.290 1.873 ( 0.469 3.824 0.000) 3.853 1.880 ( 0.890 7.115 0.000) 7.170 1.907 ( 0.573 0.518 0.000) 0.773 1.920 ( 1.235 4.103 0.000) 4.285 1.980 ( 1.659 0.784 0.000) 1.835 2.011 ( 0.073 0.823 0.000) 0.826 2.011 ( 0.030 0.989 0.000) 0.989 2.050 ( 1.385 0.261 0.000) 1.410 2.112 ( 0.041 1.813 0.000) 1.814 2.128 ( -0.563 -0.805 0.000) 0.982 2.134 ( -0.141 0.891 0.000) 0.902 2.174 ( 1.066 -7.425 0.000) 7.501 2.193 ( 0.137 7.365 0.000) 7.367 2.196 ( 0.025 -0.516 0.000) 0.517 2.231 ( -0.163 -2.448 0.000) 2.454 2.358 ( -2.706 -5.374 0.000) 6.017 2.454 ( 1.169 -0.516 0.000) 1.278 2.477 ( 1.298 -3.079 0.000) 3.341 2.586 ( 0.409 3.400 0.000) 3.424 2.628 ( 0.005 -0.131 0.000) 0.131 2.730 ( -3.248 1.043 0.000) 3.411 2.739 ( -3.370 0.579 0.000) 3.419 2.761 ( -1.511 2.331 0.000) 2.778 2.791 ( -0.914 -0.677 0.000) 1.138 3.201 ( 1.195 3.846 0.000) 4.028 3.223 ( 2.116 1.737 0.000) 2.737 3.239 ( 0.082 4.393 0.000) 4.393 3.262 ( 0.514 2.088 0.000) 2.151 4.986 ( 0.208 -3.907 0.000) 3.912 4.997 ( 0.066 -4.804 0.000) 4.805 4.998 ( -0.013 -4.165 0.000) 4.165 5.007 ( -0.334 -5.191 0.000) 5.201 5.125 ( 0.197 0.460 0.000) 0.500 5.127 ( 0.243 0.382 0.000) 0.453 5.129 ( 0.041 0.944 0.000) 0.945 5.138 ( -0.032 0.129 0.000) 0.133 5.304 ( 0.554 -0.516 0.000) 0.757 5.310 ( 0.742 -1.063 0.000) 1.296 5.352 ( -0.424 -0.598 0.000) 0.733 5.357 ( -0.256 -1.171 0.000) 1.198 5.498 ( 0.479 0.504 0.000) 0.695 5.504 ( 0.674 0.125 0.000) 0.686 5.519 ( -0.238 0.628 0.000) 0.672 5.529 ( -0.151 -0.170 0.000) 0.228 5.573 ( -0.948 0.147 0.000) 0.959 5.588 ( -1.013 0.925 0.000) 1.372 5.590 ( -0.358 -1.412 0.000) 1.457 5.618 ( -0.849 -1.939 0.000) 2.117 13.682 ( 0.132 -0.148 0.000) 0.198 13.685 ( -0.062 -0.078 0.000) 0.100 13.687 ( 0.647 -0.646 0.000) 0.915 13.693 ( 0.286 -0.765 0.000) 0.816 14.238 ( -0.850 1.598 0.000) 1.810 14.281 ( -0.679 -2.255 0.000) 2.355 14.324 ( -1.580 -0.222 0.000) 1.595 14.333 ( -2.293 -1.069 0.000) 2.530 14.374 ( 3.198 1.199 0.000) 3.416 14.410 ( 2.824 -2.093 0.000) 3.515 14.495 ( -0.175 1.889 0.000) 1.897 14.537 ( -0.509 -1.828 0.000) 1.898 14.778 ( 2.402 1.561 0.000) 2.864 14.787 ( 2.580 0.459 0.000) 2.620 14.983 ( -2.544 0.731 0.000) 2.647 14.989 ( -2.296 -0.168 0.000) 2.302 ======================= Grid point 17 (12/36) ======================= q-point: ( 0.40 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.033 ( 4.693 7.210 0.000) 8.603 1.036 ( 7.077 9.631 0.000) 11.952 1.100 ( -0.580 3.352 0.000) 3.402 1.112 ( 1.945 3.632 0.000) 4.120 1.154 ( 0.637 -1.513 0.000) 1.641 1.180 ( -3.157 1.053 0.000) 3.328 1.255 ( 3.015 -8.429 0.000) 8.952 1.296 ( 0.123 -6.938 0.000) 6.939 1.371 ( 0.633 5.556 0.000) 5.592 1.373 ( 0.321 6.330 0.000) 6.338 1.474 ( -1.045 -0.857 0.000) 1.352 1.485 ( -1.649 -1.379 0.000) 2.149 1.500 ( 3.102 -2.824 0.000) 4.196 1.537 ( -0.856 -1.731 0.000) 1.931 1.552 ( -3.230 -3.638 0.000) 4.865 1.572 ( -1.734 -2.725 0.000) 3.230 1.679 ( 0.810 6.075 0.000) 6.129 1.726 ( -2.772 6.057 0.000) 6.661 1.772 ( 1.462 -2.262 0.000) 2.693 1.799 ( -1.353 -0.581 0.000) 1.473 1.892 ( 1.361 4.512 0.000) 4.713 1.918 ( -0.604 5.095 0.000) 5.131 1.932 ( 3.275 9.788 0.000) 10.321 1.934 ( 1.928 1.333 0.000) 2.344 1.991 ( -1.115 1.917 0.000) 2.217 2.005 ( -0.897 2.352 0.000) 2.517 2.014 ( 1.448 1.707 0.000) 2.238 2.055 ( -1.959 2.135 0.000) 2.898 2.117 ( 0.490 3.138 0.000) 3.176 2.128 ( -0.247 -1.052 0.000) 1.081 2.152 ( 2.599 -0.539 0.000) 2.654 2.192 ( 1.288 -4.600 0.000) 4.777 2.198 ( -0.784 1.275 0.000) 1.497 2.220 ( -1.014 -3.174 0.000) 3.332 2.227 ( 3.120 -3.496 0.000) 4.686 2.301 ( -3.377 -4.996 0.000) 6.030 2.490 ( 2.780 0.782 0.000) 2.888 2.517 ( 3.197 -1.426 0.000) 3.501 2.564 ( -3.409 1.698 0.000) 3.809 2.598 ( -3.505 -1.086 0.000) 3.669 2.682 ( 0.090 2.333 0.000) 2.335 2.707 ( 1.195 0.577 0.000) 1.327 2.719 ( -2.395 2.711 0.000) 3.618 2.754 ( -2.527 -0.467 0.000) 2.570 3.225 ( 0.974 4.600 0.000) 4.702 3.238 ( -0.244 4.716 0.000) 4.723 3.260 ( 1.243 1.178 0.000) 1.713 3.271 ( 0.131 1.377 0.000) 1.383 4.991 ( 0.267 -4.161 0.000) 4.170 4.996 ( -0.179 -4.278 0.000) 4.282 4.999 ( 0.085 -4.769 0.000) 4.770 5.001 ( -0.168 -4.894 0.000) 4.897 5.129 ( 0.118 0.627 0.000) 0.638 5.130 ( 0.005 0.827 0.000) 0.827 5.132 ( 0.268 0.344 0.000) 0.436 5.136 ( -0.135 0.229 0.000) 0.266 5.321 ( 0.932 -0.474 0.000) 1.045 5.328 ( 0.963 -1.235 0.000) 1.566 5.339 ( -0.795 -0.495 0.000) 0.937 5.347 ( -0.758 -1.275 0.000) 1.484 5.510 ( 0.526 0.724 0.000) 0.895 5.515 ( -0.099 0.726 0.000) 0.733 5.518 ( 0.563 0.090 0.000) 0.570 5.525 ( -0.184 -0.064 0.000) 0.195 5.557 ( -0.326 0.559 0.000) 0.647 5.565 ( -0.980 0.919 0.000) 1.344 5.584 ( 0.087 -1.988 0.000) 1.989 5.597 ( -1.036 -2.145 0.000) 2.382 13.684 ( 0.069 0.222 0.000) 0.232 13.685 ( -0.010 0.210 0.000) 0.210 13.698 ( 0.292 -1.072 0.000) 1.111 13.698 ( 0.208 -1.045 0.000) 1.065 14.241 ( 1.116 0.794 0.000) 1.369 14.273 ( 0.175 -2.186 0.000) 2.193 14.280 ( -2.491 -0.254 0.000) 2.504 14.290 ( -1.414 -1.202 0.000) 1.856 14.442 ( 2.872 1.139 0.000) 3.089 14.469 ( 2.701 -1.295 0.000) 2.995 14.483 ( -1.170 1.496 0.000) 1.900 14.515 ( -1.672 -1.393 0.000) 2.176 14.842 ( 3.520 1.517 0.000) 3.833 14.853 ( 3.563 0.150 0.000) 3.566 14.917 ( -3.608 1.285 0.000) 3.830 14.927 ( -3.502 -0.059 0.000) 3.503 ======================= Grid point 35 (13/36) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.262 ( 0.000 0.000 12.764) 12.764 0.339 ( 0.000 0.000 16.285) 16.285 0.563 ( 0.000 0.000 26.469) 26.469 0.734 ( 0.000 0.000 -9.622) 9.622 0.827 ( 0.000 0.000 1.725) 1.725 0.904 ( 0.000 0.000 -4.887) 4.887 1.007 ( 0.000 0.000 -2.493) 2.493 1.036 ( 0.000 0.000 3.921) 3.921 1.125 ( 0.000 0.000 -0.871) 0.871 1.208 ( 0.000 0.000 4.395) 4.395 1.256 ( 0.000 0.000 3.829) 3.829 1.408 ( 0.000 0.000 -3.480) 3.480 1.416 ( 0.000 0.000 -4.441) 4.441 1.425 ( 0.000 0.000 -2.655) 2.655 1.461 ( 0.000 0.000 -1.056) 1.056 1.520 ( 0.000 0.000 -7.863) 7.863 1.641 ( 0.000 0.000 -1.445) 1.445 1.669 ( 0.000 0.000 -4.304) 4.304 1.716 ( 0.000 0.000 1.534) 1.534 1.758 ( 0.000 0.000 1.212) 1.212 1.762 ( 0.000 0.000 1.024) 1.024 1.786 ( 0.000 0.000 1.410) 1.410 1.852 ( 0.000 0.000 -2.743) 2.743 1.936 ( 0.000 0.000 0.272) 0.272 1.940 ( 0.000 0.000 0.150) 0.150 1.941 ( 0.000 0.000 -5.959) 5.959 2.010 ( 0.000 0.000 -1.298) 1.298 2.015 ( 0.000 0.000 1.003) 1.003 2.109 ( 0.000 0.000 0.399) 0.399 2.113 ( 0.000 0.000 1.656) 1.656 2.166 ( 0.000 0.000 2.190) 2.190 2.235 ( 0.000 0.000 -1.621) 1.621 2.263 ( 0.000 0.000 -1.681) 1.681 2.268 ( 0.000 0.000 2.745) 2.745 2.274 ( 0.000 0.000 5.275) 5.275 2.357 ( 0.000 0.000 -2.752) 2.752 2.402 ( 0.000 0.000 -0.903) 0.903 2.441 ( 0.000 0.000 1.846) 1.846 2.483 ( 0.000 0.000 0.709) 0.709 2.488 ( 0.000 0.000 -0.616) 0.616 2.522 ( 0.000 0.000 -2.559) 2.559 2.528 ( 0.000 0.000 -0.779) 0.779 2.713 ( 0.000 0.000 9.529) 9.529 2.918 ( 0.000 0.000 0.051) 0.051 3.072 ( 0.000 0.000 -0.722) 0.722 3.100 ( 0.000 0.000 -2.541) 2.541 3.158 ( 0.000 0.000 0.163) 0.163 3.176 ( 0.000 0.000 -1.688) 1.688 5.047 ( 0.000 0.000 0.627) 0.627 5.065 ( 0.000 0.000 0.564) 0.564 5.075 ( 0.000 0.000 -0.418) 0.418 5.095 ( 0.000 0.000 -0.649) 0.649 5.205 ( 0.000 0.000 0.168) 0.168 5.228 ( 0.000 0.000 -0.716) 0.716 5.249 ( 0.000 0.000 0.441) 0.441 5.272 ( 0.000 0.000 -0.478) 0.478 5.402 ( 0.000 0.000 0.326) 0.326 5.419 ( 0.000 0.000 -0.330) 0.330 5.447 ( 0.000 0.000 0.493) 0.493 5.460 ( 0.000 0.000 0.293) 0.293 5.463 ( 0.000 0.000 0.401) 0.401 5.472 ( 0.000 0.000 -0.477) 0.477 5.501 ( 0.000 0.000 0.282) 0.282 5.507 ( 0.000 0.000 -0.290) 0.290 5.731 ( 0.000 0.000 -0.147) 0.147 5.739 ( 0.000 0.000 -0.247) 0.247 5.757 ( 0.000 0.000 0.800) 0.800 5.790 ( 0.000 0.000 -0.708) 0.708 13.715 ( 0.000 0.000 0.470) 0.470 13.721 ( 0.000 0.000 0.033) 0.033 13.722 ( 0.000 0.000 0.079) 0.079 13.736 ( 0.000 0.000 -0.292) 0.292 14.258 ( 0.000 0.000 1.759) 1.759 14.282 ( 0.000 0.000 0.396) 0.396 14.300 ( 0.000 0.000 0.477) 0.477 14.306 ( 0.000 0.000 -0.572) 0.572 14.390 ( 0.000 0.000 0.119) 0.119 14.392 ( 0.000 0.000 0.514) 0.514 14.413 ( 0.000 0.000 -0.341) 0.341 14.480 ( 0.000 0.000 -3.714) 3.714 14.646 ( 0.000 0.000 4.060) 4.060 14.806 ( 0.000 0.000 -2.892) 2.892 15.075 ( 0.000 0.000 0.441) 0.441 15.095 ( 0.000 0.000 -0.320) 0.320 ======================= Grid point 36 (14/36) ======================= q-point: ( 0.20 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.363 ( 8.060 0.000 9.538) 12.487 0.403 ( 11.088 0.000 7.912) 13.621 0.771 ( 3.360 0.000 -8.139) 8.805 0.810 ( 1.408 0.000 -1.755) 2.250 0.846 ( 17.491 0.000 16.208) 23.846 0.927 ( 2.638 0.000 -3.495) 4.379 1.016 ( -2.017 0.000 2.668) 3.345 1.065 ( -6.108 0.000 -0.022) 6.108 1.080 ( 5.107 0.000 -5.386) 7.422 1.204 ( 0.294 0.000 4.276) 4.286 1.253 ( -0.245 0.000 3.976) 3.983 1.396 ( -4.694 0.000 -0.412) 4.712 1.404 ( -0.355 0.000 -3.408) 3.426 1.412 ( -0.336 0.000 -4.236) 4.250 1.427 ( -0.020 0.000 -2.696) 2.696 1.499 ( -1.441 0.000 -6.205) 6.370 1.633 ( -0.469 0.000 -0.452) 0.652 1.673 ( -1.187 0.000 2.105) 2.417 1.739 ( 1.396 0.000 0.259) 1.419 1.768 ( 0.940 0.000 -2.792) 2.946 1.774 ( 1.432 0.000 0.981) 1.736 1.780 ( 1.287 0.000 -2.241) 2.584 1.851 ( -4.719 0.000 -4.116) 6.261 1.855 ( 0.307 0.000 -2.422) 2.441 1.902 ( -2.042 0.000 0.601) 2.128 1.930 ( -1.496 0.000 -0.413) 1.552 2.017 ( -1.400 0.000 3.353) 3.633 2.048 ( -1.934 0.000 2.638) 3.272 2.086 ( 2.280 0.000 0.586) 2.354 2.157 ( 3.441 0.000 1.277) 3.671 2.183 ( 1.517 0.000 2.216) 2.686 2.193 ( -2.630 0.000 1.179) 2.882 2.250 ( 0.226 0.000 1.424) 1.441 2.260 ( -0.219 0.000 -1.490) 1.506 2.329 ( -2.210 0.000 -2.035) 3.005 2.360 ( 2.839 0.000 2.668) 3.896 2.430 ( -0.731 0.000 1.786) 1.930 2.442 ( 3.535 0.000 -2.389) 4.266 2.493 ( 0.617 0.000 -0.922) 1.110 2.506 ( -0.782 0.000 -2.464) 2.586 2.509 ( 0.837 0.000 -0.145) 0.850 2.514 ( -0.534 0.000 -0.183) 0.564 2.707 ( -1.150 0.000 7.226) 7.316 2.830 ( -6.084 0.000 4.393) 7.505 3.048 ( -0.360 0.000 0.742) 0.825 3.085 ( -0.826 0.000 1.677) 1.869 3.140 ( 2.715 0.000 -3.331) 4.298 3.293 ( 1.447 0.000 -7.810) 7.943 5.049 ( 0.157 0.000 0.626) 0.646 5.063 ( -0.148 0.000 0.578) 0.596 5.077 ( 0.215 0.000 -0.442) 0.491 5.094 ( -0.158 0.000 -0.622) 0.642 5.210 ( 0.418 0.000 0.303) 0.516 5.232 ( 0.412 0.000 -0.572) 0.705 5.249 ( -0.159 0.000 0.524) 0.547 5.269 ( -0.239 0.000 -0.461) 0.520 5.404 ( 0.166 0.000 0.312) 0.353 5.418 ( -0.096 0.000 -0.199) 0.221 5.445 ( -0.285 0.000 -0.055) 0.291 5.448 ( 0.121 0.000 0.324) 0.346 5.469 ( -0.287 0.000 -0.442) 0.527 5.469 ( -0.551 0.000 -0.563) 0.788 5.490 ( 0.054 0.000 0.853) 0.855 5.517 ( 0.095 0.000 -0.092) 0.132 5.714 ( -0.998 0.000 -0.055) 0.999 5.728 ( -0.822 0.000 -0.506) 0.965 5.764 ( 0.285 0.000 0.578) 0.645 5.790 ( -0.129 0.000 -0.594) 0.608 13.722 ( 0.187 0.000 0.092) 0.208 13.723 ( 0.159 0.000 0.142) 0.213 13.739 ( 0.598 0.000 -0.130) 0.612 13.746 ( 0.869 0.000 -0.675) 1.100 14.274 ( 1.558 0.000 1.631) 2.255 14.292 ( 0.888 0.000 0.376) 0.964 14.316 ( 0.858 0.000 -0.611) 1.053 14.349 ( 1.852 0.000 -2.805) 3.361 14.381 ( -0.925 0.000 0.569) 1.086 14.403 ( -0.885 0.000 -0.337) 0.947 14.414 ( 1.711 0.000 0.328) 1.742 14.494 ( 0.425 0.000 -2.845) 2.876 14.673 ( 2.646 0.000 2.427) 3.590 14.810 ( 0.400 0.000 -2.492) 2.523 14.974 ( -4.890 0.000 4.758) 6.823 15.077 ( -2.559 0.000 -1.542) 2.987 ======================= Grid point 37 (15/36) ======================= q-point: ( 0.40 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.595 ( 11.812 0.000 -0.901) 11.846 0.651 ( 12.185 0.000 4.103) 12.857 0.780 ( -5.032 0.000 -4.032) 6.448 0.857 ( 3.866 0.000 -4.289) 5.774 0.890 ( -9.426 0.000 1.534) 9.550 0.954 ( -4.030 0.000 -0.557) 4.069 0.997 ( 4.561 0.000 -7.073) 8.416 1.092 ( -2.916 0.000 -10.237) 10.644 1.221 ( 1.122 0.000 3.973) 4.129 1.237 ( 14.894 0.000 8.769) 17.284 1.242 ( -0.851 0.000 4.097) 4.184 1.364 ( 2.052 0.000 1.461) 2.519 1.400 ( -1.115 0.000 -2.411) 2.656 1.403 ( 0.421 0.000 -3.048) 3.077 1.418 ( -0.777 0.000 -2.697) 2.807 1.457 ( -3.793 0.000 -1.206) 3.980 1.628 ( 0.934 0.000 1.275) 1.581 1.667 ( 0.392 0.000 0.664) 0.771 1.704 ( -2.074 0.000 -0.614) 2.163 1.723 ( -6.276 0.000 0.566) 6.301 1.810 ( 2.960 0.000 -1.031) 3.135 1.812 ( 2.135 0.000 0.356) 2.165 1.853 ( -1.424 0.000 -0.824) 1.645 1.873 ( 0.145 0.000 -0.359) 0.387 1.893 ( 6.873 0.000 -3.282) 7.616 1.894 ( -1.585 0.000 -0.585) 1.690 1.908 ( -6.196 0.000 3.773) 7.255 2.042 ( -6.336 0.000 0.877) 6.396 2.089 ( 3.253 0.000 1.596) 3.623 2.142 ( -1.856 0.000 0.022) 1.856 2.213 ( 1.839 0.000 1.483) 2.362 2.233 ( 2.758 0.000 0.092) 2.760 2.248 ( -0.995 0.000 -0.137) 1.004 2.284 ( -2.006 0.000 -1.126) 2.300 2.293 ( 3.478 0.000 0.715) 3.551 2.364 ( -2.616 0.000 1.551) 3.041 2.427 ( 0.800 0.000 1.131) 1.385 2.463 ( -2.264 0.000 0.038) 2.265 2.524 ( 0.784 0.000 -0.655) 1.022 2.529 ( 0.362 0.000 -0.544) 0.654 2.542 ( 4.837 0.000 0.605) 4.875 2.551 ( 6.445 0.000 0.092) 6.445 2.648 ( -4.511 0.000 3.782) 5.887 2.697 ( -6.995 0.000 2.968) 7.599 3.055 ( 0.704 0.000 1.177) 1.371 3.071 ( -0.744 0.000 1.367) 1.556 3.205 ( 3.307 0.000 -4.249) 5.384 3.269 ( -2.711 0.000 -5.891) 6.485 5.053 ( 0.253 0.000 0.621) 0.670 5.059 ( -0.247 0.000 0.603) 0.651 5.083 ( 0.315 0.000 -0.497) 0.588 5.089 ( -0.280 0.000 -0.562) 0.628 5.222 ( 0.720 0.000 0.518) 0.887 5.236 ( -0.473 0.000 0.324) 0.574 5.249 ( 0.496 0.000 -0.068) 0.501 5.261 ( -0.516 0.000 -0.392) 0.648 5.408 ( 0.282 0.000 0.248) 0.376 5.414 ( -0.257 0.000 0.075) 0.268 5.447 ( 0.308 0.000 -0.397) 0.503 5.452 ( 0.349 0.000 -0.042) 0.352 5.455 ( -0.561 0.000 -0.447) 0.717 5.461 ( -0.433 0.000 -0.314) 0.535 5.498 ( 0.575 0.000 0.375) 0.686 5.511 ( -0.571 0.000 0.026) 0.572 5.702 ( -0.099 0.000 -0.155) 0.184 5.709 ( -0.750 0.000 -0.253) 0.792 5.771 ( 0.438 0.000 -0.093) 0.447 5.782 ( -0.542 0.000 -0.474) 0.720 13.727 ( 0.160 0.000 0.267) 0.311 13.727 ( 0.148 0.000 0.270) 0.308 13.747 ( 0.280 0.000 0.030) 0.282 13.752 ( -0.130 0.000 -0.173) 0.216 14.316 ( 1.381 0.000 0.253) 1.403 14.317 ( 2.379 0.000 1.033) 2.593 14.335 ( 0.405 0.000 -0.611) 0.733 14.357 ( -1.077 0.000 -0.858) 1.377 14.361 ( -0.456 0.000 0.598) 0.752 14.379 ( -1.369 0.000 -0.242) 1.390 14.442 ( 1.454 0.000 0.519) 1.543 14.478 ( -1.673 0.000 -0.605) 1.779 14.739 ( 3.359 0.000 1.269) 3.591 14.799 ( -2.048 0.000 0.377) 2.082 14.943 ( 1.837 0.000 -0.161) 1.844 15.008 ( -3.699 0.000 -2.015) 4.212 ======================= Grid point 40 (16/36) ======================= q-point: ( 0.00 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.421 ( 0.000 8.126 12.250) 14.701 0.562 ( 0.000 9.517 16.254) 18.835 0.729 ( 0.000 20.443 9.546) 22.562 0.849 ( 0.000 4.309 3.387) 5.480 0.904 ( 0.000 0.982 -4.872) 4.970 0.911 ( 0.000 10.744 -5.559) 12.097 1.012 ( 0.000 3.578 -3.349) 4.901 1.183 ( 0.000 9.411 3.019) 9.883 1.259 ( 0.000 3.352 2.251) 4.038 1.295 ( 0.000 13.096 -0.712) 13.116 1.342 ( 0.000 6.500 3.820) 7.539 1.394 ( 0.000 3.753 -4.695) 6.010 1.461 ( 0.000 -0.902 -5.293) 5.369 1.466 ( 0.000 3.147 -1.529) 3.498 1.513 ( 0.000 4.538 -3.101) 5.496 1.556 ( 0.000 7.883 -4.128) 8.898 1.604 ( 0.000 -3.228 0.021) 3.229 1.644 ( 0.000 -2.043 -2.422) 3.169 1.671 ( 0.000 -3.417 0.238) 3.426 1.713 ( 0.000 -2.489 0.073) 2.490 1.776 ( 0.000 -0.209 0.276) 0.346 1.785 ( 0.000 1.626 0.716) 1.776 1.857 ( 0.000 -2.592 0.598) 2.660 1.891 ( 0.000 -1.960 -4.332) 4.755 1.900 ( 0.000 -3.685 1.735) 4.073 1.954 ( 0.000 -0.981 -1.637) 1.909 2.013 ( 0.000 -1.015 0.945) 1.387 2.023 ( 0.000 1.040 -1.093) 1.509 2.063 ( 0.000 0.348 1.675) 1.711 2.116 ( 0.000 0.413 1.841) 1.887 2.177 ( 0.000 0.642 3.061) 3.127 2.196 ( 0.000 0.011 1.093) 1.093 2.205 ( 0.000 -2.270 -0.505) 2.326 2.246 ( 0.000 -1.988 2.619) 3.288 2.362 ( 0.000 -0.210 -2.141) 2.151 2.412 ( 0.000 0.394 0.784) 0.877 2.430 ( 0.000 5.570 -3.262) 6.455 2.481 ( 0.000 1.892 -0.749) 2.035 2.499 ( 0.000 0.488 0.060) 0.491 2.511 ( 0.000 0.177 -2.741) 2.747 2.583 ( 0.000 5.804 -0.421) 5.819 2.600 ( 0.000 7.648 -3.568) 8.440 2.725 ( 0.000 1.136 7.236) 7.325 2.888 ( 0.000 -2.703 0.592) 2.767 3.069 ( 0.000 0.014 -0.628) 0.628 3.104 ( 0.000 0.530 -2.247) 2.308 3.124 ( 0.000 -1.298 2.446) 2.769 3.156 ( 0.000 0.091 0.145) 0.171 5.062 ( 0.000 1.268 0.500) 1.363 5.077 ( 0.000 1.047 0.561) 1.188 5.084 ( 0.000 0.825 -0.370) 0.904 5.106 ( 0.000 0.798 -0.509) 0.947 5.191 ( 0.000 -1.492 0.098) 1.495 5.203 ( 0.000 -2.637 -0.177) 2.643 5.225 ( 0.000 -2.450 0.341) 2.474 5.250 ( 0.000 -2.221 -0.715) 2.333 5.383 ( 0.000 -3.838 -0.041) 3.838 5.402 ( 0.000 -0.940 -0.290) 0.984 5.428 ( 0.000 -2.286 0.268) 2.302 5.446 ( 0.000 -0.694 -0.600) 0.917 5.467 ( 0.000 1.077 0.438) 1.163 5.480 ( 0.000 -0.198 0.348) 0.401 5.499 ( 0.000 0.886 0.179) 0.904 5.502 ( 0.000 -0.207 -0.119) 0.238 5.683 ( 0.000 -3.879 0.212) 3.885 5.699 ( 0.000 -3.361 -0.297) 3.374 5.704 ( 0.000 -4.424 0.905) 4.516 5.745 ( 0.000 -3.704 -0.837) 3.797 13.708 ( 0.000 -0.611 0.494) 0.785 13.713 ( 0.000 -0.663 0.065) 0.666 13.714 ( 0.000 -0.613 0.029) 0.613 13.727 ( 0.000 -0.843 -0.175) 0.861 14.252 ( 0.000 -0.155 1.358) 1.367 14.274 ( 0.000 -0.336 1.557) 1.593 14.316 ( 0.000 0.639 -1.131) 1.299 14.380 ( 0.000 0.175 0.722) 0.743 14.383 ( 0.000 1.991 -3.175) 3.748 14.411 ( 0.000 1.313 -0.660) 1.470 14.471 ( 0.000 4.190 0.074) 4.191 14.495 ( 0.000 0.866 -1.372) 1.622 14.660 ( 0.000 1.526 1.469) 2.118 14.780 ( 0.000 -2.213 -2.555) 3.380 15.014 ( 0.000 -2.901 2.065) 3.561 15.066 ( 0.000 -2.426 -0.670) 2.516 ======================= Grid point 41 (17/36) ======================= q-point: ( 0.20 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.433 ( 5.623 8.383 8.280) 13.056 0.669 ( 7.787 13.151 9.355) 17.919 0.833 ( 1.514 2.790 -1.395) 3.468 0.912 ( 2.167 1.790 -2.699) 3.897 0.928 ( 9.857 10.825 3.713) 15.104 0.975 ( 6.988 13.104 -0.783) 14.872 1.069 ( 3.513 1.775 -4.882) 6.271 1.176 ( -0.905 10.303 2.765) 10.706 1.228 ( -4.888 10.998 1.124) 12.088 1.258 ( -1.443 1.948 2.172) 3.255 1.291 ( -1.470 5.252 1.736) 5.724 1.386 ( -1.059 3.647 -3.620) 5.246 1.424 ( -2.374 4.756 -1.722) 5.588 1.477 ( 0.426 1.097 -2.786) 3.025 1.518 ( -0.169 6.388 -1.889) 6.664 1.530 ( -1.314 3.799 -3.583) 5.385 1.611 ( 0.418 -0.608 0.833) 1.112 1.643 ( -1.509 -2.503 1.543) 3.305 1.708 ( 3.473 -2.450 -0.686) 4.305 1.729 ( 0.575 -2.483 -1.387) 2.902 1.746 ( -1.475 -1.047 -2.760) 3.300 1.766 ( -2.797 -1.773 -1.014) 3.463 1.824 ( 0.312 -0.000 0.337) 0.460 1.877 ( -1.365 -4.233 1.477) 4.686 1.915 ( 0.621 1.130 -0.239) 1.311 1.947 ( -1.538 2.893 -2.866) 4.353 1.998 ( -0.690 -2.382 2.828) 3.761 2.033 ( 1.024 0.069 -0.157) 1.039 2.087 ( 0.570 1.582 0.541) 1.766 2.145 ( 2.523 -0.747 0.538) 2.686 2.169 ( -3.213 -1.641 0.826) 3.701 2.204 ( 2.430 0.223 2.238) 3.311 2.207 ( 1.965 -0.241 1.614) 2.555 2.293 ( 2.750 -1.241 1.582) 3.407 2.346 ( -1.279 0.244 -1.701) 2.142 2.385 ( -2.636 2.388 -1.284) 3.781 2.437 ( 2.203 0.805 -0.437) 2.386 2.483 ( -1.521 1.186 -0.910) 2.132 2.497 ( 1.447 1.846 -0.985) 2.544 2.513 ( 0.473 1.740 -0.455) 1.859 2.572 ( -0.859 5.065 -0.240) 5.143 2.600 ( -0.567 6.539 -2.202) 6.923 2.705 ( -1.952 0.043 5.828) 6.147 2.824 ( -5.385 -0.778 2.937) 6.183 3.056 ( -0.120 1.020 0.492) 1.139 3.093 ( -0.747 1.014 1.456) 1.926 3.136 ( 2.570 -0.046 -2.859) 3.845 3.229 ( 2.267 -3.723 -3.517) 5.600 5.063 ( 0.140 1.254 0.504) 1.359 5.076 ( -0.112 1.091 0.526) 1.216 5.086 ( 0.222 0.832 -0.398) 0.949 5.104 ( -0.205 0.816 -0.518) 0.988 5.194 ( 0.323 -1.596 0.183) 1.638 5.208 ( 0.456 -2.573 -0.242) 2.625 5.224 ( -0.181 -2.526 0.465) 2.575 5.247 ( -0.292 -2.306 -0.619) 2.406 5.390 ( 0.630 -3.286 -0.214) 3.353 5.405 ( 0.270 -0.982 -0.245) 1.047 5.443 ( 1.112 -2.283 0.011) 2.539 5.447 ( 0.094 -0.057 -0.330) 0.348 5.460 ( -0.662 1.246 0.361) 1.456 5.480 ( -0.041 -0.169 0.205) 0.269 5.487 ( -0.726 0.955 -0.059) 1.201 5.503 ( -0.319 -0.714 -0.042) 0.783 5.663 ( -1.372 -4.003 0.200) 4.236 5.675 ( -1.240 -4.218 -0.255) 4.404 5.718 ( 0.395 -3.876 0.576) 3.939 5.745 ( -0.143 -3.749 -0.639) 3.806 13.713 ( 0.056 -0.798 0.122) 0.809 13.714 ( 0.019 -0.800 0.139) 0.812 13.730 ( 1.176 -0.932 -0.080) 1.502 13.733 ( 0.498 -0.867 -0.059) 1.001 14.251 ( 0.829 -1.055 1.778) 2.227 14.309 ( 1.569 0.730 0.488) 1.798 14.329 ( 1.341 -0.008 -1.332) 1.890 14.376 ( -0.531 -0.280 0.516) 0.792 14.386 ( 0.088 2.400 -2.276) 3.309 14.396 ( -0.960 0.188 -0.064) 0.981 14.476 ( 0.207 3.826 0.043) 3.831 14.495 ( -0.311 0.095 -0.657) 0.733 14.688 ( 2.547 1.449 1.182) 3.160 14.800 ( 1.793 -1.095 -2.805) 3.504 14.949 ( -4.322 -1.183 3.334) 5.585 15.041 ( -2.504 -2.759 -1.364) 3.968 ======================= Grid point 42 (18/36) ======================= q-point: ( 0.40 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.627 ( 10.937 5.194 0.113) 12.109 0.806 ( -4.590 3.982 -2.448) 6.551 0.856 ( 8.975 12.072 4.897) 15.820 0.968 ( 2.429 0.166 -3.288) 4.091 1.011 ( -0.295 5.435 -7.214) 9.037 1.061 ( -2.905 12.194 0.175) 12.536 1.096 ( -3.297 7.366 -3.072) 8.636 1.147 ( -2.645 13.145 -0.218) 13.411 1.210 ( 6.608 5.024 1.535) 8.442 1.261 ( 0.252 1.494 -0.031) 1.516 1.322 ( 4.051 -0.001 1.160) 4.214 1.362 ( -0.655 0.369 -1.608) 1.775 1.411 ( 2.212 8.336 2.714) 9.041 1.485 ( -0.394 4.477 -1.016) 4.608 1.499 ( -1.428 4.826 -1.005) 5.133 1.508 ( -0.766 5.117 -1.380) 5.355 1.616 ( 0.905 -0.709 1.130) 1.612 1.630 ( 0.339 -2.673 1.301) 2.992 1.682 ( -2.371 -1.821 -0.842) 3.106 1.696 ( -3.323 -1.172 -0.256) 3.533 1.749 ( 1.903 -3.414 0.909) 4.012 1.806 ( 2.963 -1.040 -2.053) 3.751 1.812 ( -3.070 -2.827 2.143) 4.691 1.858 ( -0.749 -0.925 -1.148) 1.654 1.907 ( 0.686 2.037 0.127) 2.153 1.939 ( 1.059 1.682 0.847) 2.161 1.989 ( -1.271 4.196 1.114) 4.523 2.025 ( -4.403 0.121 1.197) 4.565 2.068 ( 3.014 -0.668 0.566) 3.138 2.128 ( -1.765 -0.696 0.324) 1.925 2.217 ( 3.538 -1.408 -0.667) 3.866 2.239 ( 1.220 0.370 -1.132) 1.705 2.248 ( 0.524 -0.373 -0.465) 0.794 2.291 ( -3.282 0.446 -1.810) 3.774 2.329 ( 1.613 2.210 1.368) 3.059 2.362 ( -0.734 -0.084 2.068) 2.196 2.472 ( 1.202 3.686 0.918) 3.984 2.496 ( -0.769 2.858 0.015) 2.959 2.524 ( 3.346 -0.825 0.369) 3.466 2.554 ( 4.294 1.447 -0.739) 4.591 2.568 ( 0.882 2.282 0.626) 2.526 2.581 ( -0.440 4.045 -0.093) 4.070 2.638 ( -4.319 -0.280 2.269) 4.886 2.693 ( -7.022 -0.227 2.063) 7.322 3.064 ( 0.675 1.217 1.088) 1.766 3.079 ( -0.724 1.101 1.361) 1.894 3.193 ( 2.600 -0.704 -3.610) 4.504 3.234 ( -1.240 -2.287 -4.179) 4.923 5.067 ( 0.234 1.217 0.505) 1.338 5.072 ( -0.230 1.165 0.507) 1.291 5.092 ( 0.312 0.838 -0.462) 1.007 5.098 ( -0.280 0.826 -0.515) 1.013 5.204 ( 0.559 -1.863 0.340) 1.975 5.215 ( -0.335 -2.113 0.188) 2.147 5.223 ( 0.583 -2.741 0.011) 2.802 5.237 ( -0.627 -2.524 -0.410) 2.632 5.407 ( 0.825 -2.796 -0.163) 2.920 5.412 ( 0.317 -1.567 -0.060) 1.600 5.444 ( -0.387 1.352 0.044) 1.407 5.444 ( -0.597 1.846 0.199) 1.950 5.467 ( 1.067 -1.368 -0.105) 1.738 5.477 ( -0.147 0.512 -0.281) 0.602 5.479 ( -0.050 -0.327 -0.074) 0.339 5.490 ( -0.905 -1.624 -0.020) 1.859 5.645 ( -0.266 -4.471 -0.025) 4.479 5.652 ( -0.859 -4.580 -0.198) 4.664 5.725 ( 0.461 -3.860 0.055) 3.888 5.737 ( -0.592 -3.825 -0.407) 3.892 13.715 ( 0.070 -1.000 0.316) 1.051 13.715 ( 0.046 -0.980 0.307) 1.028 13.741 ( 0.313 -0.647 -0.015) 0.719 13.744 ( 0.125 -0.769 -0.133) 0.791 14.285 ( 2.243 -1.635 1.255) 3.046 14.333 ( -0.200 -0.125 0.244) 0.339 14.334 ( -0.681 -0.807 -0.524) 1.178 14.353 ( -0.901 0.039 -0.015) 0.902 14.389 ( 0.849 1.981 0.114) 2.158 14.398 ( 0.223 1.527 -0.727) 1.705 14.475 ( -0.121 2.624 0.208) 2.635 14.481 ( -0.754 0.640 0.068) 0.991 14.753 ( 3.409 1.414 1.126) 3.859 14.815 ( -1.841 1.631 -0.085) 2.461 14.908 ( 1.626 -2.866 -0.215) 3.302 14.973 ( -3.706 -2.800 -1.908) 5.021 ======================= Grid point 45 (19/36) ======================= q-point: ( 0.00 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.654 ( 0.000 13.448 6.345) 14.870 0.740 ( 0.000 9.125 13.634) 16.406 0.906 ( 0.000 5.594 2.419) 6.095 0.947 ( 0.000 4.170 -3.784) 5.630 0.999 ( 0.000 2.254 -0.833) 2.403 1.162 ( 0.000 5.096 -3.838) 6.380 1.241 ( 0.000 15.898 0.471) 15.905 1.287 ( 0.000 -0.636 0.401) 0.752 1.333 ( 0.000 8.716 0.036) 8.717 1.383 ( 0.000 -1.222 -4.576) 4.736 1.426 ( 0.000 -0.569 2.355) 2.423 1.458 ( 0.000 -3.430 -0.721) 3.505 1.524 ( 0.000 -4.218 -2.391) 4.849 1.562 ( 0.000 6.711 0.987) 6.784 1.591 ( 0.000 -0.412 0.263) 0.489 1.635 ( 0.000 5.194 -0.488) 5.217 1.641 ( 0.000 6.910 -0.059) 6.910 1.658 ( 0.000 5.877 -0.379) 5.889 1.686 ( 0.000 0.781 -0.919) 1.206 1.755 ( 0.000 10.571 -2.282) 10.814 1.770 ( 0.000 -0.550 0.400) 0.680 1.791 ( 0.000 -1.255 -3.542) 3.758 1.810 ( 0.000 -0.321 1.574) 1.606 1.852 ( 0.000 1.586 3.591) 3.925 1.877 ( 0.000 1.176 -5.080) 5.214 1.957 ( 0.000 2.563 -1.697) 3.074 1.979 ( 0.000 0.260 1.928) 1.945 2.036 ( 0.000 1.140 -0.444) 1.223 2.101 ( 0.000 -0.580 -0.864) 1.040 2.120 ( 0.000 -1.597 4.088) 4.389 2.153 ( 0.000 -1.887 0.828) 2.061 2.185 ( 0.000 0.466 1.399) 1.475 2.194 ( 0.000 0.330 1.005) 1.058 2.218 ( 0.000 -0.914 -1.292) 1.582 2.320 ( 0.000 -3.906 -0.463) 3.933 2.416 ( 0.000 0.335 1.151) 1.199 2.459 ( 0.000 -2.076 -2.335) 3.124 2.515 ( 0.000 -1.229 -4.664) 4.823 2.531 ( 0.000 2.247 0.877) 2.412 2.551 ( 0.000 3.994 -1.122) 4.148 2.712 ( 0.000 5.392 0.719) 5.440 2.729 ( 0.000 4.633 -0.844) 4.710 2.762 ( 0.000 2.499 3.107) 3.987 2.830 ( 0.000 -2.084 1.168) 2.389 3.104 ( 0.000 3.641 -0.133) 3.644 3.129 ( 0.000 2.134 -1.100) 2.400 3.153 ( 0.000 3.677 1.384) 3.929 3.183 ( 0.000 3.024 -0.011) 3.024 5.087 ( 0.000 -0.157 0.089) 0.180 5.095 ( 0.000 -0.061 0.510) 0.513 5.099 ( 0.000 -1.975 -0.391) 2.013 5.113 ( 0.000 -2.684 0.271) 2.698 5.122 ( 0.000 -0.858 -0.403) 0.948 5.132 ( 0.000 -3.785 -0.236) 3.793 5.142 ( 0.000 -5.034 0.315) 5.044 5.161 ( 0.000 -6.140 -0.314) 6.148 5.305 ( 0.000 -2.654 -1.322) 2.965 5.324 ( 0.000 -4.180 -1.790) 4.547 5.398 ( 0.000 -1.475 0.512) 1.561 5.407 ( 0.000 -2.396 0.396) 2.428 5.487 ( 0.000 0.573 0.381) 0.688 5.491 ( 0.000 0.398 0.821) 0.912 5.507 ( 0.000 1.018 -0.113) 1.024 5.522 ( 0.000 0.929 -0.147) 0.941 5.613 ( 0.000 -2.337 0.524) 2.395 5.624 ( 0.000 -2.329 1.112) 2.581 5.631 ( 0.000 -2.666 -0.159) 2.671 5.671 ( 0.000 -2.926 -0.720) 3.013 13.693 ( 0.000 -0.797 0.314) 0.857 13.696 ( 0.000 -0.918 0.083) 0.922 13.700 ( 0.000 -0.710 0.085) 0.715 13.706 ( 0.000 -1.023 -0.032) 1.023 14.253 ( 0.000 0.313 0.791) 0.851 14.274 ( 0.000 0.285 1.615) 1.640 14.314 ( 0.000 -0.444 -1.795) 1.849 14.385 ( 0.000 -0.993 -2.941) 3.103 14.389 ( 0.000 0.072 1.692) 1.694 14.415 ( 0.000 -1.063 0.589) 1.215 14.495 ( 0.000 -0.436 1.779) 1.832 14.544 ( 0.000 1.702 -0.363) 1.740 14.706 ( 0.000 2.737 0.165) 2.742 14.742 ( 0.000 -0.572 -1.270) 1.393 14.992 ( 0.000 0.183 -0.185) 0.260 15.020 ( 0.000 -1.599 -0.935) 1.852 ======================= Grid point 46 (20/36) ======================= q-point: ( 0.20 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.667 ( 3.332 13.264 5.091) 14.593 0.844 ( 7.438 7.005 10.592) 14.717 0.929 ( 1.778 6.206 -0.247) 6.460 0.977 ( 2.925 5.041 -1.833) 6.110 1.053 ( 3.514 1.998 -3.762) 5.522 1.165 ( 0.238 2.828 -2.133) 3.550 1.272 ( -0.043 2.300 -2.597) 3.470 1.285 ( 0.438 2.770 -1.586) 3.221 1.338 ( 1.421 8.080 1.296) 8.305 1.355 ( 0.090 8.544 0.987) 8.601 1.453 ( 0.628 -2.671 -1.048) 2.937 1.459 ( -0.455 2.677 -0.112) 2.717 1.514 ( -1.037 2.495 2.150) 3.453 1.538 ( 0.026 -0.686 -0.502) 0.851 1.564 ( -2.954 2.639 -1.993) 4.434 1.591 ( -1.748 5.432 -1.961) 6.033 1.634 ( 0.147 0.989 -0.002) 1.000 1.661 ( -2.050 3.850 -0.725) 4.421 1.705 ( 0.434 3.855 1.005) 4.008 1.751 ( -2.324 2.782 -0.089) 3.626 1.771 ( 1.368 1.849 -0.769) 2.425 1.777 ( -1.810 2.499 -0.426) 3.115 1.792 ( 1.526 3.549 -0.637) 3.915 1.829 ( 0.422 1.521 0.471) 1.647 1.919 ( 1.555 0.344 -2.198) 2.715 1.977 ( -0.246 1.473 2.426) 2.849 1.988 ( 1.842 1.388 -2.009) 3.058 2.043 ( 1.506 0.621 -1.013) 1.919 2.115 ( 0.657 -0.686 0.572) 1.109 2.148 ( -0.580 0.705 1.739) 1.964 2.155 ( -0.785 0.898 0.689) 1.377 2.178 ( 2.378 -1.637 3.736) 4.722 2.196 ( 1.901 -1.773 -0.729) 2.700 2.266 ( 2.368 -1.030 0.712) 2.679 2.308 ( -0.608 -3.807 -0.413) 3.878 2.398 ( -1.860 -0.945 -0.947) 2.291 2.465 ( 1.255 0.522 -2.224) 2.607 2.470 ( -1.343 -0.651 -1.702) 2.264 2.559 ( 0.578 1.655 0.868) 1.956 2.576 ( 1.900 3.519 -0.687) 4.058 2.691 ( -2.694 5.353 0.880) 6.057 2.701 ( -2.363 2.898 0.632) 3.792 2.728 ( -2.615 2.352 1.297) 3.749 2.798 ( -3.180 -1.117 0.331) 3.386 3.107 ( 0.508 4.072 0.187) 4.108 3.140 ( 0.090 3.622 0.158) 3.627 3.162 ( 1.574 3.010 -0.588) 3.447 3.205 ( 1.337 1.587 -0.694) 2.188 5.089 ( 0.134 -0.117 0.130) 0.221 5.095 ( -0.020 -0.129 0.460) 0.478 5.102 ( 0.309 -1.432 -0.456) 1.534 5.116 ( 0.258 -2.610 0.054) 2.623 5.121 ( -0.056 -1.572 -0.264) 1.595 5.133 ( 0.050 -3.798 -0.233) 3.806 5.141 ( -0.055 -4.860 0.248) 4.866 5.156 ( -0.437 -6.123 -0.196) 6.142 5.316 ( 1.083 -2.718 -0.955) 3.078 5.336 ( 1.159 -3.998 -1.567) 4.448 5.394 ( -0.392 -2.108 0.851) 2.307 5.411 ( 0.158 -2.637 0.229) 2.652 5.487 ( 0.031 0.717 0.032) 0.719 5.488 ( -0.242 0.326 0.278) 0.492 5.502 ( -0.315 1.480 0.025) 1.513 5.517 ( -0.411 1.115 -0.188) 1.203 5.596 ( -1.297 -1.949 0.498) 2.393 5.601 ( -1.257 -2.065 0.278) 2.434 5.641 ( 0.252 -2.986 0.528) 3.042 5.668 ( -0.375 -3.195 -0.502) 3.256 13.695 ( -0.062 -0.878 0.162) 0.895 13.696 ( -0.027 -0.817 0.093) 0.823 13.708 ( 0.885 -1.040 0.191) 1.379 13.713 ( 0.491 -1.055 -0.016) 1.164 14.239 ( 0.008 -0.070 1.711) 1.712 14.305 ( 0.770 -0.968 -0.303) 1.274 14.324 ( 1.027 -0.143 -1.036) 1.466 14.366 ( -1.403 -1.278 0.270) 1.917 14.388 ( -0.191 -0.440 0.420) 0.637 14.415 ( 0.681 0.427 -0.871) 1.185 14.495 ( 0.013 -0.179 1.571) 1.581 14.539 ( -0.588 1.385 -0.460) 1.573 14.732 ( 2.426 2.685 0.372) 3.638 14.775 ( 2.839 -0.522 -1.336) 3.181 14.953 ( -3.297 1.127 0.215) 3.491 14.993 ( -2.501 -1.513 -1.124) 3.132 ======================= Grid point 47 (21/36) ======================= q-point: ( 0.40 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.795 ( 8.000 10.340 0.480) 13.083 0.930 ( -2.991 7.498 -1.711) 8.252 0.993 ( 4.972 3.987 4.379) 7.733 1.033 ( 0.838 5.413 -1.006) 5.569 1.087 ( 2.407 3.835 -4.486) 6.374 1.169 ( -1.761 0.224 0.060) 1.776 1.264 ( -0.775 2.747 -0.493) 2.896 1.273 ( -0.165 2.016 -1.146) 2.325 1.371 ( 2.359 5.777 0.417) 6.254 1.387 ( 0.286 4.680 -0.550) 4.720 1.406 ( -1.005 5.656 -1.189) 5.866 1.461 ( -2.254 1.105 -2.290) 3.398 1.508 ( 0.893 3.292 -0.144) 3.414 1.520 ( 0.106 -0.346 -0.780) 0.860 1.553 ( -0.787 -1.108 -1.702) 2.178 1.578 ( -1.163 1.992 -0.968) 2.502 1.605 ( -0.600 0.896 0.747) 1.312 1.643 ( -1.758 2.433 1.178) 3.224 1.686 ( 1.976 3.977 -1.223) 4.606 1.725 ( -1.136 4.267 -0.596) 4.456 1.765 ( 1.586 6.630 2.103) 7.134 1.798 ( -0.508 2.919 0.932) 3.106 1.839 ( 2.627 4.134 -1.601) 5.153 1.860 ( 1.532 3.089 -0.215) 3.455 1.919 ( -0.163 0.069 2.014) 2.022 1.966 ( -1.926 2.288 2.562) 3.938 2.033 ( 2.330 0.732 1.245) 2.742 2.078 ( -2.709 2.845 2.524) 4.669 2.081 ( 1.605 1.144 0.015) 1.971 2.125 ( -0.990 0.616 0.282) 1.200 2.176 ( 2.200 -2.187 -1.242) 3.341 2.207 ( -0.271 -2.753 -0.509) 2.813 2.243 ( 1.462 -1.129 -2.400) 3.028 2.273 ( -1.339 -1.708 -0.658) 2.268 2.328 ( 1.751 -2.955 2.366) 4.171 2.353 ( -1.320 -0.805 0.051) 1.546 2.495 ( 3.547 -1.048 0.111) 3.701 2.526 ( 4.217 0.388 -0.576) 4.273 2.562 ( -0.540 1.716 1.579) 2.393 2.593 ( -2.684 0.985 1.384) 3.177 2.627 ( -0.350 5.132 -0.148) 5.146 2.657 ( -1.981 2.986 0.190) 3.589 2.660 ( -2.577 1.220 0.073) 2.852 2.712 ( -4.398 2.549 -1.174) 5.217 3.121 ( 0.756 4.507 0.682) 4.621 3.134 ( -0.484 4.486 0.931) 4.607 3.201 ( 1.679 1.945 -1.914) 3.204 3.220 ( -0.054 1.344 -1.679) 2.151 5.092 ( 0.156 -0.041 0.232) 0.283 5.094 ( -0.072 -0.107 0.356) 0.379 5.110 ( 0.354 -0.441 -0.554) 0.792 5.116 ( -0.231 -0.036 -0.598) 0.642 5.126 ( 0.459 -5.328 0.224) 5.352 5.133 ( -0.090 -4.561 -0.064) 4.562 5.140 ( 0.023 -4.515 0.025) 4.515 5.146 ( -0.463 -5.547 -0.070) 5.567 5.345 ( 1.518 -2.560 -0.168) 2.981 5.363 ( 0.800 -2.650 -0.636) 2.840 5.382 ( -0.250 -3.848 0.481) 3.886 5.403 ( -1.038 -3.767 -0.018) 3.908 5.485 ( 0.099 1.055 -0.255) 1.090 5.489 ( -0.127 1.066 -0.237) 1.099 5.498 ( 0.126 1.589 -0.145) 1.601 5.507 ( -0.536 1.374 -0.285) 1.502 5.576 ( -0.466 -1.648 0.420) 1.764 5.579 ( -0.727 -1.765 0.312) 1.934 5.645 ( 0.310 -3.376 0.293) 3.403 5.656 ( -0.674 -3.470 -0.157) 3.539 13.694 ( 0.028 -0.826 0.335) 0.892 13.695 ( -0.053 -0.782 0.340) 0.855 13.721 ( 0.358 -1.188 -0.084) 1.243 13.723 ( 0.256 -1.170 -0.077) 1.200 14.259 ( 1.798 -0.806 1.524) 2.491 14.305 ( -2.357 -1.210 0.522) 2.701 14.315 ( 0.615 -1.654 -0.262) 1.784 14.335 ( -1.261 -1.715 0.449) 2.175 14.417 ( 1.840 0.937 -0.323) 2.090 14.432 ( 0.453 1.390 -1.117) 1.840 14.498 ( 0.471 0.225 0.862) 1.007 14.519 ( -1.271 0.850 -0.221) 1.545 14.797 ( 3.560 2.583 0.487) 4.425 14.844 ( 3.355 -0.130 -1.402) 3.638 14.877 ( -3.460 1.510 0.528) 3.811 14.926 ( -3.721 -1.244 -1.325) 4.141 ======================= Grid point 50 (22/36) ======================= q-point: ( 0.00 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.905 ( 0.000 6.105 5.269) 8.064 0.919 ( 0.000 9.450 1.349) 9.546 1.030 ( 0.000 1.203 3.120) 3.344 1.043 ( 0.000 6.074 3.704) 7.114 1.066 ( 0.000 6.565 -2.133) 6.903 1.181 ( 0.000 -4.086 -1.519) 4.359 1.253 ( 0.000 0.593 -2.215) 2.293 1.293 ( 0.000 -5.675 1.184) 5.797 1.337 ( 0.000 -0.788 -4.265) 4.337 1.349 ( 0.000 -1.749 1.239) 2.144 1.376 ( 0.000 -3.088 0.929) 3.224 1.396 ( 0.000 -6.280 -2.011) 6.594 1.568 ( 0.000 -1.169 0.295) 1.206 1.577 ( 0.000 -0.922 -0.280) 0.963 1.631 ( 0.000 6.001 0.806) 6.055 1.687 ( 0.000 1.196 0.766) 1.421 1.713 ( 0.000 -0.273 0.131) 0.303 1.719 ( 0.000 -1.261 0.681) 1.433 1.753 ( 0.000 6.902 0.131) 6.903 1.782 ( 0.000 1.170 -5.214) 5.344 1.828 ( 0.000 5.850 -2.086) 6.211 1.881 ( 0.000 5.046 1.743) 5.339 1.894 ( 0.000 0.928 -0.711) 1.169 1.939 ( 0.000 4.681 3.850) 6.061 1.947 ( 0.000 1.586 -3.501) 3.843 2.025 ( 0.000 2.221 1.399) 2.626 2.029 ( 0.000 -2.071 0.928) 2.269 2.061 ( 0.000 1.105 3.521) 3.691 2.079 ( 0.000 1.619 -1.203) 2.017 2.113 ( 0.000 2.773 -2.503) 3.736 2.147 ( 0.000 -1.048 -0.029) 1.048 2.171 ( 0.000 2.395 -1.669) 2.919 2.176 ( 0.000 -1.959 -0.620) 2.054 2.198 ( 0.000 -0.061 1.036) 1.038 2.236 ( 0.000 -2.467 0.620) 2.544 2.375 ( 0.000 -8.060 -4.661) 9.310 2.424 ( 0.000 0.392 0.538) 0.666 2.445 ( 0.000 -2.393 -0.276) 2.409 2.581 ( 0.000 2.194 -0.096) 2.197 2.602 ( 0.000 0.523 -1.565) 1.650 2.780 ( 0.000 1.546 0.918) 1.798 2.784 ( 0.000 1.018 0.914) 1.368 2.807 ( 0.000 1.152 1.390) 1.805 2.815 ( 0.000 -0.008 1.135) 1.135 3.190 ( 0.000 3.156 -0.105) 3.158 3.190 ( 0.000 2.769 -0.057) 2.770 3.244 ( 0.000 3.753 0.573) 3.797 3.257 ( 0.000 2.626 0.028) 2.626 4.982 ( 0.000 -4.036 -0.089) 4.037 4.990 ( 0.000 -4.626 -0.443) 4.647 5.000 ( 0.000 -4.441 0.116) 4.442 5.007 ( 0.000 -5.086 -0.308) 5.095 5.122 ( 0.000 0.444 -0.084) 0.452 5.122 ( 0.000 0.471 -0.071) 0.477 5.130 ( 0.000 0.723 0.096) 0.729 5.137 ( 0.000 0.061 -0.134) 0.147 5.275 ( 0.000 -0.575 -1.526) 1.630 5.276 ( 0.000 -0.808 -1.555) 1.752 5.372 ( 0.000 -0.759 0.693) 1.027 5.372 ( 0.000 -0.846 0.771) 1.144 5.489 ( 0.000 -0.090 -0.153) 0.178 5.491 ( 0.000 -0.139 -0.283) 0.315 5.531 ( 0.000 0.818 0.557) 0.990 5.536 ( 0.000 0.336 0.308) 0.456 5.588 ( 0.000 -0.338 0.263) 0.428 5.594 ( 0.000 -0.957 0.121) 0.965 5.609 ( 0.000 0.436 0.751) 0.869 5.629 ( 0.000 -1.363 -0.015) 1.363 13.680 ( 0.000 -0.359 0.084) 0.369 13.681 ( 0.000 -0.461 0.031) 0.463 13.689 ( 0.000 -0.307 0.143) 0.339 13.690 ( 0.000 -0.466 0.108) 0.478 14.265 ( 0.000 0.780 0.088) 0.785 14.278 ( 0.000 -0.229 0.257) 0.344 14.317 ( 0.000 1.048 -0.783) 1.308 14.353 ( 0.000 -2.011 -1.454) 2.482 14.381 ( 0.000 -0.445 1.927) 1.978 14.386 ( 0.000 -1.080 1.914) 2.198 14.498 ( 0.000 0.998 0.220) 1.022 14.532 ( 0.000 -1.898 -0.881) 2.092 14.755 ( 0.000 1.493 0.238) 1.512 14.758 ( 0.000 1.057 0.039) 1.058 15.000 ( 0.000 0.323 -0.860) 0.919 15.003 ( 0.000 -0.213 -0.873) 0.899 ======================= Grid point 51 (23/36) ======================= q-point: ( 0.20 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.928 ( 2.707 10.251 2.812) 10.969 0.984 ( 4.735 5.793 3.290) 8.173 1.055 ( 1.915 3.018 1.010) 3.714 1.074 ( 3.213 2.814 2.053) 4.739 1.099 ( 2.347 4.270 -1.418) 5.075 1.175 ( -0.050 -2.446 -1.284) 2.763 1.253 ( -0.016 -0.905 -0.591) 1.081 1.311 ( 1.459 -6.640 2.242) 7.158 1.325 ( -0.012 2.435 -4.107) 4.775 1.360 ( 1.030 -0.374 0.493) 1.202 1.393 ( 1.558 -2.953 -0.598) 3.392 1.435 ( 2.243 -6.335 -3.236) 7.459 1.539 ( -2.951 0.922 -0.152) 3.095 1.570 ( -0.976 -1.597 -0.366) 1.908 1.587 ( -4.222 3.163 -0.008) 5.275 1.650 ( -4.683 -2.603 -0.110) 5.359 1.698 ( -1.642 2.254 -0.183) 2.795 1.720 ( 2.060 1.495 -0.047) 2.546 1.767 ( -1.068 2.773 -1.200) 3.204 1.778 ( 2.440 3.184 -0.018) 4.011 1.839 ( 1.411 6.213 -2.433) 6.820 1.887 ( 1.799 5.049 -1.458) 5.554 1.904 ( -0.048 3.313 1.931) 3.835 1.936 ( 1.778 2.976 0.971) 3.600 1.983 ( 0.058 2.800 -0.297) 2.817 1.996 ( 0.265 0.199 -0.314) 0.456 2.045 ( -0.609 4.313 1.319) 4.551 2.064 ( 0.874 2.076 0.806) 2.392 2.121 ( 1.598 -2.505 2.066) 3.619 2.136 ( 1.008 -0.315 1.014) 1.464 2.143 ( 0.932 -2.950 -1.042) 3.264 2.158 ( 0.861 2.898 -2.217) 3.748 2.184 ( -0.629 0.507 1.628) 1.817 2.207 ( 0.798 -2.278 0.894) 2.574 2.241 ( 0.696 -1.763 0.367) 1.931 2.330 ( -2.414 -6.278 -2.847) 7.304 2.450 ( 1.104 -0.256 -0.299) 1.172 2.460 ( 1.628 -1.072 -1.115) 2.246 2.591 ( 0.676 1.699 0.154) 1.835 2.612 ( 0.626 0.059 -1.152) 1.312 2.738 ( -3.341 1.169 0.903) 3.653 2.750 ( -3.503 0.080 0.920) 3.622 2.775 ( -2.255 2.323 0.939) 3.371 2.797 ( -1.817 0.018 0.311) 1.843 3.200 ( 1.160 3.752 0.020) 3.927 3.215 ( 1.689 2.474 -0.586) 3.052 3.247 ( 0.158 3.758 0.579) 3.806 3.263 ( 0.421 2.293 -0.058) 2.333 4.984 ( 0.200 -4.130 -0.100) 4.136 4.991 ( 0.098 -4.608 -0.399) 4.626 4.999 ( -0.055 -4.492 0.055) 4.493 5.004 ( -0.244 -4.969 -0.220) 4.980 5.124 ( 0.160 0.528 -0.096) 0.560 5.125 ( 0.206 0.461 -0.106) 0.515 5.131 ( 0.053 0.667 0.083) 0.675 5.137 ( -0.057 0.146 -0.135) 0.207 5.285 ( 0.986 -0.570 -1.205) 1.658 5.288 ( 1.091 -0.928 -1.343) 1.963 5.366 ( -0.563 -0.608 0.795) 1.148 5.370 ( -0.388 -1.094 0.653) 1.332 5.490 ( 0.170 0.099 -0.437) 0.480 5.493 ( 0.276 -0.090 -0.558) 0.629 5.528 ( -0.303 0.731 0.402) 0.888 5.533 ( -0.289 0.297 0.217) 0.468 5.578 ( -0.765 0.007 0.432) 0.879 5.587 ( -0.675 -0.322 0.093) 0.754 5.603 ( -0.528 -0.356 0.839) 1.054 5.620 ( -0.739 -1.527 0.085) 1.699 13.682 ( 0.142 -0.252 0.057) 0.295 13.684 ( 0.281 -0.340 -0.022) 0.442 13.691 ( 0.292 -0.442 0.257) 0.589 13.694 ( 0.328 -0.638 0.111) 0.726 14.250 ( -0.480 1.105 1.095) 1.628 14.279 ( -0.234 -1.496 0.024) 1.514 14.323 ( -0.680 0.068 -0.544) 0.874 14.335 ( -1.506 -1.224 -0.035) 1.940 14.388 ( 1.486 0.567 1.198) 1.992 14.408 ( 1.992 -1.020 0.209) 2.248 14.497 ( -0.207 0.788 0.153) 0.829 14.527 ( -0.561 -1.730 -0.912) 2.034 14.781 ( 2.339 1.512 0.200) 2.793 14.786 ( 2.487 0.808 -0.061) 2.616 14.974 ( -2.330 0.654 -0.672) 2.512 14.979 ( -2.202 -0.098 -0.797) 2.344 ======================= Grid point 52 (24/36) ======================= q-point: ( 0.40 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.009 ( 4.544 8.890 0.042) 9.984 1.071 ( 1.291 4.341 -0.781) 4.596 1.084 ( 1.432 3.698 0.202) 3.971 1.122 ( -0.084 0.731 -3.098) 3.185 1.144 ( 2.733 3.071 2.676) 4.905 1.186 ( -0.185 2.950 1.896) 3.511 1.264 ( 2.104 -4.488 0.604) 4.994 1.320 ( -1.377 -2.943 0.166) 3.253 1.348 ( 2.074 1.320 -0.531) 2.516 1.383 ( 0.082 2.219 0.535) 2.284 1.440 ( 2.344 -1.414 -3.820) 4.699 1.459 ( -0.549 -2.364 -1.080) 2.656 1.478 ( -0.672 -1.690 -0.854) 2.009 1.488 ( -2.396 -0.269 -3.471) 4.226 1.521 ( -3.571 -3.049 -2.184) 5.179 1.557 ( -4.223 -3.673 -2.072) 5.968 1.693 ( 1.640 5.462 1.455) 5.886 1.738 ( -1.968 4.853 1.065) 5.344 1.762 ( 1.689 -0.211 -0.895) 1.923 1.791 ( -0.903 -0.085 -0.666) 1.125 1.902 ( 2.221 5.676 0.336) 6.104 1.917 ( 1.112 5.271 0.045) 5.387 1.931 ( 1.341 4.122 0.092) 4.336 1.963 ( 1.674 4.412 2.340) 5.267 1.975 ( 0.041 3.395 -0.623) 3.452 2.027 ( -0.877 2.498 1.461) 3.023 2.038 ( 2.774 0.847 1.753) 3.389 2.088 ( 0.620 0.471 1.387) 1.591 2.116 ( -0.372 -1.869 -1.356) 2.339 2.139 ( 0.184 -1.563 -0.000) 1.574 2.152 ( -1.764 0.790 0.193) 1.942 2.161 ( -1.485 1.024 0.231) 1.818 2.199 ( 2.364 -0.795 -0.046) 2.494 2.239 ( -0.874 -1.367 -0.122) 1.627 2.247 ( 2.604 -4.057 2.312) 5.347 2.297 ( -1.603 -4.498 0.176) 4.778 2.490 ( 3.424 0.695 0.050) 3.494 2.513 ( 3.773 -1.192 -0.449) 3.982 2.575 ( -3.379 0.816 0.897) 3.590 2.599 ( -2.924 -1.067 -0.078) 3.114 2.683 ( -0.619 1.820 0.285) 1.943 2.699 ( 0.619 0.887 -0.501) 1.192 2.720 ( -2.777 2.438 0.028) 3.696 2.746 ( -2.890 0.150 -0.741) 2.988 3.226 ( 1.091 4.304 0.099) 4.441 3.239 ( 0.032 4.153 -0.045) 4.153 3.254 ( 0.897 1.961 -0.313) 2.179 3.267 ( -0.143 1.769 -0.400) 1.820 4.990 ( 0.289 -4.312 -0.087) 4.323 4.993 ( 0.043 -4.457 -0.209) 4.462 4.998 ( -0.087 -4.652 -0.110) 4.654 4.998 ( -0.221 -4.819 -0.196) 4.828 5.128 ( 0.157 0.632 -0.082) 0.656 5.129 ( 0.124 0.588 -0.093) 0.608 5.131 ( 0.066 0.454 -0.057) 0.463 5.134 ( -0.156 0.281 -0.163) 0.360 5.313 ( 1.616 -0.571 -0.435) 1.769 5.318 ( 1.700 -1.122 -0.613) 2.128 5.346 ( -1.361 -0.553 0.412) 1.526 5.352 ( -1.378 -1.225 0.238) 1.859 5.499 ( 0.658 0.478 -0.624) 1.025 5.503 ( 0.614 0.199 -0.706) 0.957 5.517 ( -0.665 0.383 -0.242) 0.805 5.522 ( -0.740 0.066 -0.319) 0.809 5.568 ( -0.024 0.548 0.790) 0.961 5.574 ( -0.477 0.683 0.590) 1.021 5.594 ( -0.133 -1.590 0.687) 1.738 5.602 ( -0.845 -1.764 0.336) 1.985 13.686 ( 0.178 0.068 0.185) 0.266 13.688 ( 0.038 0.085 0.207) 0.227 13.698 ( 0.262 -0.929 0.023) 0.966 13.700 ( 0.106 -0.938 0.049) 0.946 14.255 ( 1.037 0.535 1.271) 1.726 14.279 ( 0.422 -1.624 0.589) 1.778 14.289 ( -1.996 -0.240 0.617) 2.103 14.300 ( -1.497 -1.270 0.656) 2.070 14.437 ( 2.423 1.073 -0.314) 2.668 14.452 ( 1.755 0.301 -1.049) 2.067 14.487 ( -0.599 -0.415 0.057) 0.731 14.505 ( -1.524 -1.524 -0.843) 2.314 14.842 ( 3.364 1.412 0.033) 3.648 14.849 ( 3.409 0.478 -0.275) 3.453 14.913 ( -3.365 1.151 -0.287) 3.568 14.920 ( -3.326 0.177 -0.561) 3.378 ======================= Grid point 70 (25/36) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.513 ( 0.000 0.000 -11.837) 11.837 0.513 ( 0.000 0.000 11.837) 11.837 0.647 ( 0.000 0.000 -13.487) 13.487 0.647 ( 0.000 0.000 13.487) 13.487 0.927 ( 0.000 0.000 -5.742) 5.742 0.927 ( 0.000 0.000 5.742) 5.742 1.096 ( 0.000 0.000 -2.083) 2.083 1.096 ( 0.000 0.000 2.083) 2.083 1.108 ( 0.000 0.000 -21.891) 21.891 1.108 ( 0.000 0.000 21.891) 21.891 1.314 ( 0.000 0.000 -5.464) 5.464 1.314 ( 0.000 0.000 5.464) 5.464 1.348 ( 0.000 0.000 -4.656) 4.656 1.348 ( 0.000 0.000 4.656) 4.656 1.443 ( 0.000 0.000 -0.214) 0.214 1.443 ( 0.000 0.000 0.214) 0.214 1.635 ( 0.000 0.000 -0.610) 0.610 1.635 ( 0.000 0.000 0.610) 0.610 1.753 ( 0.000 0.000 -1.425) 1.425 1.753 ( 0.000 0.000 1.425) 1.425 1.796 ( 0.000 0.000 -2.471) 2.471 1.796 ( 0.000 0.000 2.471) 2.471 1.840 ( 0.000 0.000 -3.761) 3.761 1.840 ( 0.000 0.000 3.761) 3.761 1.941 ( 0.000 0.000 -0.111) 0.111 1.941 ( 0.000 0.000 0.111) 0.111 2.020 ( 0.000 0.000 -1.106) 1.106 2.020 ( 0.000 0.000 1.106) 1.106 2.150 ( 0.000 0.000 -4.290) 4.290 2.150 ( 0.000 0.000 4.290) 4.290 2.159 ( 0.000 0.000 -2.401) 2.401 2.159 ( 0.000 0.000 2.401) 2.401 2.288 ( 0.000 0.000 -3.550) 3.550 2.288 ( 0.000 0.000 3.550) 3.550 2.320 ( 0.000 0.000 -1.244) 1.244 2.320 ( 0.000 0.000 1.244) 1.244 2.449 ( 0.000 0.000 -4.178) 4.178 2.449 ( 0.000 0.000 4.178) 4.178 2.471 ( 0.000 0.000 -1.050) 1.050 2.471 ( 0.000 0.000 1.050) 1.050 2.505 ( 0.000 0.000 -1.343) 1.343 2.505 ( 0.000 0.000 1.343) 1.343 2.877 ( 0.000 0.000 -5.387) 5.387 2.877 ( 0.000 0.000 5.387) 5.387 3.059 ( 0.000 0.000 -0.702) 0.702 3.059 ( 0.000 0.000 0.702) 0.702 3.158 ( 0.000 0.000 -0.113) 0.113 3.158 ( 0.000 0.000 0.113) 0.113 5.063 ( 0.000 0.000 -0.753) 0.753 5.063 ( 0.000 0.000 0.753) 0.753 5.079 ( 0.000 0.000 -0.837) 0.837 5.079 ( 0.000 0.000 0.837) 0.837 5.213 ( 0.000 0.000 -0.627) 0.627 5.213 ( 0.000 0.000 0.627) 0.627 5.260 ( 0.000 0.000 -0.595) 0.595 5.260 ( 0.000 0.000 0.595) 0.595 5.410 ( 0.000 0.000 -0.461) 0.461 5.410 ( 0.000 0.000 0.461) 0.461 5.459 ( 0.000 0.000 -0.691) 0.691 5.459 ( 0.000 0.000 0.691) 0.691 5.467 ( 0.000 0.000 -0.174) 0.174 5.467 ( 0.000 0.000 0.174) 0.174 5.503 ( 0.000 0.000 -0.063) 0.063 5.503 ( 0.000 0.000 0.063) 0.063 5.733 ( 0.000 0.000 -0.262) 0.262 5.733 ( 0.000 0.000 0.262) 0.262 5.773 ( 0.000 0.000 -0.815) 0.815 5.773 ( 0.000 0.000 0.815) 0.815 13.721 ( 0.000 0.000 -0.037) 0.037 13.721 ( 0.000 0.000 0.037) 0.037 13.728 ( 0.000 0.000 -0.526) 0.526 13.728 ( 0.000 0.000 0.526) 0.526 14.293 ( 0.000 0.000 -0.647) 0.647 14.293 ( 0.000 0.000 0.647) 0.647 14.293 ( 0.000 0.000 -1.314) 1.314 14.293 ( 0.000 0.000 1.314) 1.314 14.403 ( 0.000 0.000 -0.567) 0.567 14.403 ( 0.000 0.000 0.567) 0.567 14.414 ( 0.000 0.000 -2.424) 2.424 14.414 ( 0.000 0.000 2.424) 2.424 14.731 ( 0.000 0.000 -4.176) 4.176 14.731 ( 0.000 0.000 4.176) 4.176 15.086 ( 0.000 0.000 -0.561) 0.561 15.086 ( 0.000 0.000 0.561) 0.561 ======================= Grid point 72 (26/36) ======================= q-point: ( 0.20 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.587 ( 6.571 0.000 -9.532) 11.578 0.587 ( 6.571 0.000 9.532) 11.578 0.635 ( 0.288 0.000 -13.824) 13.827 0.635 ( 0.288 0.000 13.824) 13.827 0.940 ( 0.465 0.000 -4.962) 4.984 0.940 ( 0.465 0.000 4.962) 4.984 1.054 ( -4.186 0.000 -1.136) 4.337 1.054 ( -4.186 0.000 1.136) 4.337 1.217 ( 8.749 0.000 -15.387) 17.700 1.217 ( 8.749 0.000 15.387) 17.700 1.309 ( -0.079 0.000 -5.275) 5.275 1.309 ( -0.079 0.000 5.275) 5.275 1.349 ( -0.119 0.000 -4.549) 4.551 1.349 ( -0.119 0.000 4.549) 4.551 1.403 ( -2.145 0.000 -1.584) 2.667 1.403 ( -2.145 0.000 1.584) 2.667 1.653 ( 0.855 0.000 -2.376) 2.525 1.653 ( 0.855 0.000 2.376) 2.525 1.743 ( 0.385 0.000 -1.798) 1.839 1.743 ( 0.385 0.000 1.798) 1.839 1.788 ( -3.590 0.000 -2.732) 4.511 1.788 ( -3.590 0.000 2.732) 4.511 1.806 ( 0.889 0.000 -2.164) 2.340 1.806 ( 0.889 0.000 2.164) 2.340 1.917 ( -1.865 0.000 -0.767) 2.017 1.917 ( -1.865 0.000 0.767) 2.017 2.062 ( 2.403 0.000 -1.579) 2.875 2.062 ( 2.403 0.000 1.579) 2.875 2.147 ( -2.198 0.000 -4.656) 5.149 2.147 ( -2.198 0.000 4.656) 5.149 2.190 ( 2.468 0.000 -1.637) 2.962 2.190 ( 2.468 0.000 1.637) 2.962 2.275 ( -1.039 0.000 -2.812) 2.998 2.275 ( -1.039 0.000 2.812) 2.998 2.326 ( 1.172 0.000 -4.621) 4.767 2.326 ( 1.172 0.000 4.621) 4.767 2.457 ( 1.613 0.000 -2.269) 2.784 2.457 ( 1.613 0.000 2.269) 2.784 2.466 ( -0.520 0.000 -1.659) 1.739 2.466 ( -0.520 0.000 1.659) 1.739 2.510 ( 0.407 0.000 -0.180) 0.445 2.510 ( 0.407 0.000 0.180) 0.445 2.836 ( -3.927 0.000 -3.910) 5.542 2.836 ( -3.927 0.000 3.910) 5.542 3.071 ( 1.125 0.000 -2.143) 2.421 3.071 ( 1.125 0.000 2.143) 2.421 3.160 ( -0.043 0.000 -5.144) 5.144 3.160 ( -0.043 0.000 5.144) 5.144 5.064 ( 0.161 0.000 -0.764) 0.780 5.064 ( 0.161 0.000 0.764) 0.780 5.078 ( -0.120 0.000 -0.829) 0.838 5.078 ( -0.120 0.000 0.829) 0.838 5.219 ( 0.545 0.000 -0.620) 0.826 5.219 ( 0.545 0.000 0.620) 0.826 5.259 ( -0.142 0.000 -0.470) 0.491 5.259 ( -0.142 0.000 0.470) 0.491 5.411 ( 0.098 0.000 -0.407) 0.418 5.411 ( 0.098 0.000 0.407) 0.418 5.454 ( -0.728 0.000 -0.775) 1.063 5.454 ( -0.728 0.000 0.775) 1.063 5.457 ( -0.155 0.000 -0.594) 0.614 5.457 ( -0.155 0.000 0.594) 0.614 5.507 ( 0.132 0.000 -0.774) 0.785 5.507 ( 0.132 0.000 0.774) 0.785 5.718 ( -0.994 0.000 -0.377) 1.063 5.718 ( -0.994 0.000 0.377) 1.063 5.777 ( 0.025 0.000 -0.629) 0.629 5.777 ( 0.025 0.000 0.629) 0.629 13.724 ( 0.276 0.000 -0.058) 0.282 13.724 ( 0.276 0.000 0.058) 0.282 13.739 ( 0.757 0.000 -0.161) 0.774 13.739 ( 0.757 0.000 0.161) 0.774 14.302 ( 0.841 0.000 -0.636) 1.054 14.302 ( 0.841 0.000 0.636) 1.054 14.310 ( 1.376 0.000 -1.700) 2.187 14.310 ( 1.376 0.000 1.700) 2.187 14.394 ( -0.872 0.000 -0.579) 1.047 14.394 ( -0.872 0.000 0.579) 1.047 14.439 ( 1.715 0.000 -2.172) 2.767 14.439 ( 1.715 0.000 2.172) 2.767 14.742 ( 1.236 0.000 -3.816) 4.011 14.742 ( 1.236 0.000 3.816) 4.011 15.039 ( -3.840 0.000 -2.269) 4.461 15.039 ( -3.840 0.000 2.269) 4.461 ======================= Grid point 74 (27/36) ======================= q-point: ( 0.40 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.679 ( 2.795 0.000 -7.146) 7.673 0.679 ( 2.795 0.000 7.146) 7.673 0.753 ( 8.757 0.000 -5.484) 10.333 0.753 ( 8.757 0.000 5.484) 10.333 0.921 ( -1.861 0.000 -3.602) 4.055 0.921 ( -1.861 0.000 3.602) 4.055 0.929 ( -7.630 0.000 -1.812) 7.842 0.929 ( -7.630 0.000 1.812) 7.842 1.317 ( 0.717 0.000 -4.736) 4.790 1.317 ( 0.717 0.000 4.736) 4.790 1.340 ( -0.690 0.000 -4.531) 4.583 1.340 ( -0.690 0.000 4.531) 4.583 1.362 ( 2.610 0.000 -2.352) 3.513 1.362 ( 2.610 0.000 2.352) 3.513 1.407 ( 2.648 0.000 -3.334) 4.257 1.407 ( 2.648 0.000 3.334) 4.257 1.662 ( 1.082 0.000 -1.679) 1.997 1.662 ( 1.082 0.000 1.679) 1.997 1.712 ( -3.364 0.000 -1.444) 3.660 1.712 ( -3.364 0.000 1.444) 3.660 1.820 ( 7.019 0.000 -2.792) 7.554 1.820 ( 7.019 0.000 2.792) 7.554 1.828 ( 0.994 0.000 -1.201) 1.559 1.828 ( 0.994 0.000 1.201) 1.559 1.880 ( -1.390 0.000 -0.685) 1.550 1.880 ( -1.390 0.000 0.685) 1.550 2.002 ( -8.943 0.000 -4.452) 9.990 2.002 ( -8.943 0.000 4.452) 9.990 2.128 ( 1.728 0.000 -1.461) 2.263 2.128 ( 1.728 0.000 1.461) 2.263 2.236 ( 1.585 0.000 -0.079) 1.587 2.236 ( 1.585 0.000 0.079) 1.587 2.255 ( -0.739 0.000 -1.411) 1.593 2.255 ( -0.739 0.000 1.411) 1.593 2.342 ( -0.120 0.000 -3.021) 3.024 2.342 ( -0.120 0.000 3.021) 3.024 2.453 ( -0.538 0.000 -1.085) 1.211 2.453 ( -0.538 0.000 1.085) 1.211 2.518 ( 0.281 0.000 -0.262) 0.384 2.518 ( 0.281 0.000 0.262) 0.384 2.550 ( 6.768 0.000 -0.434) 6.782 2.550 ( 6.768 0.000 0.434) 6.782 2.720 ( -6.852 0.000 -1.666) 7.052 2.720 ( -6.852 0.000 1.666) 7.052 3.097 ( 0.987 0.000 -2.117) 2.336 3.097 ( 0.987 0.000 2.117) 2.336 3.153 ( -0.503 0.000 -3.503) 3.539 3.153 ( -0.503 0.000 3.503) 3.539 5.068 ( 0.207 0.000 -0.673) 0.704 5.068 ( 0.207 0.000 0.673) 0.704 5.075 ( -0.182 0.000 -0.697) 0.720 5.075 ( -0.182 0.000 0.697) 0.720 5.232 ( 0.585 0.000 -0.453) 0.740 5.232 ( 0.585 0.000 0.453) 0.740 5.254 ( -0.342 0.000 -0.338) 0.481 5.254 ( -0.342 0.000 0.338) 0.481 5.413 ( 0.072 0.000 -0.183) 0.196 5.413 ( 0.072 0.000 0.183) 0.196 5.446 ( -0.108 0.000 -0.327) 0.345 5.446 ( -0.108 0.000 0.327) 0.345 5.454 ( -0.107 0.000 -0.255) 0.277 5.454 ( -0.107 0.000 0.255) 0.277 5.506 ( -0.130 0.000 -0.393) 0.414 5.506 ( -0.130 0.000 0.393) 0.414 5.703 ( -0.359 0.000 -0.254) 0.440 5.703 ( -0.359 0.000 0.254) 0.440 5.774 ( -0.192 0.000 -0.299) 0.355 5.774 ( -0.192 0.000 0.299) 0.355 13.730 ( 0.230 0.000 -0.014) 0.230 13.730 ( 0.230 0.000 0.014) 0.230 13.749 ( 0.162 0.000 -0.123) 0.203 13.749 ( 0.162 0.000 0.123) 0.203 14.324 ( 0.996 0.000 -0.469) 1.101 14.324 ( 0.996 0.000 0.469) 1.101 14.339 ( 1.032 0.000 -1.012) 1.445 14.339 ( 1.032 0.000 1.012) 1.445 14.372 ( -1.016 0.000 -0.452) 1.112 14.372 ( -1.016 0.000 0.452) 1.112 14.459 ( 0.172 0.000 -1.053) 1.067 14.459 ( 0.172 0.000 1.053) 1.067 14.779 ( 1.759 0.000 -2.138) 2.769 14.779 ( 1.759 0.000 2.138) 2.769 14.963 ( -2.677 0.000 -2.035) 3.363 14.963 ( -2.677 0.000 2.035) 3.363 ======================= Grid point 80 (28/36) ======================= q-point: ( 0.00 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.677 ( 0.000 4.160 -11.453) 12.185 0.677 ( 0.000 4.160 11.453) 12.185 0.775 ( 0.000 16.443 -7.216) 17.957 0.775 ( 0.000 16.443 7.216) 17.957 0.932 ( 0.000 1.749 -4.537) 4.863 0.932 ( 0.000 1.749 4.537) 4.863 1.108 ( 0.000 3.910 -16.249) 16.712 1.108 ( 0.000 3.910 16.249) 16.712 1.279 ( 0.000 12.898 -0.670) 12.915 1.279 ( 0.000 12.898 0.670) 12.915 1.338 ( 0.000 -1.257 -4.706) 4.871 1.338 ( 0.000 -1.257 4.706) 4.871 1.432 ( 0.000 6.325 -4.028) 7.498 1.432 ( 0.000 6.325 4.028) 7.498 1.475 ( 0.000 6.338 -2.749) 6.908 1.475 ( 0.000 6.338 2.749) 6.908 1.616 ( 0.000 -1.361 -0.954) 1.662 1.616 ( 0.000 -1.361 0.954) 1.662 1.690 ( 0.000 -4.083 -1.511) 4.354 1.690 ( 0.000 -4.083 1.511) 4.354 1.796 ( 0.000 -0.014 -1.467) 1.467 1.796 ( 0.000 -0.014 1.467) 1.467 1.850 ( 0.000 -1.060 -1.149) 1.563 1.850 ( 0.000 -1.060 1.149) 1.563 1.931 ( 0.000 -1.588 -1.458) 2.156 1.931 ( 0.000 -1.588 1.458) 2.156 2.015 ( 0.000 0.120 -0.314) 0.337 2.015 ( 0.000 0.120 0.314) 0.337 2.116 ( 0.000 -0.973 -3.177) 3.323 2.116 ( 0.000 -0.973 3.177) 3.323 2.181 ( 0.000 0.889 -1.549) 1.786 2.181 ( 0.000 0.889 1.549) 1.786 2.249 ( 0.000 -2.092 -2.886) 3.564 2.249 ( 0.000 -2.092 2.886) 3.564 2.371 ( 0.000 2.135 -2.005) 2.928 2.371 ( 0.000 2.135 2.005) 2.928 2.449 ( 0.000 0.352 -2.693) 2.716 2.449 ( 0.000 0.352 2.693) 2.716 2.489 ( 0.000 1.044 -0.646) 1.228 2.489 ( 0.000 1.044 0.646) 1.228 2.578 ( 0.000 6.765 -0.005) 6.765 2.578 ( 0.000 6.765 0.005) 6.765 2.854 ( 0.000 -1.829 -4.438) 4.800 2.854 ( 0.000 -1.829 4.438) 4.800 3.066 ( 0.000 0.894 -0.998) 1.340 3.066 ( 0.000 0.894 0.998) 1.340 3.151 ( 0.000 -0.168 -0.621) 0.643 3.151 ( 0.000 -0.168 0.621) 0.643 5.074 ( 0.000 0.982 -0.606) 1.154 5.074 ( 0.000 0.982 0.606) 1.154 5.092 ( 0.000 0.993 -0.815) 1.285 5.092 ( 0.000 0.993 0.815) 1.285 5.196 ( 0.000 -1.819 -0.380) 1.858 5.196 ( 0.000 -1.819 0.380) 1.858 5.235 ( 0.000 -2.489 -0.617) 2.564 5.235 ( 0.000 -2.489 0.617) 2.564 5.392 ( 0.000 -3.389 -0.642) 3.449 5.392 ( 0.000 -3.389 0.642) 3.449 5.435 ( 0.000 -1.436 -0.439) 1.501 5.435 ( 0.000 -1.436 0.439) 1.501 5.478 ( 0.000 1.275 -0.482) 1.363 5.478 ( 0.000 1.275 0.482) 1.363 5.501 ( 0.000 0.033 -0.037) 0.049 5.501 ( 0.000 0.033 0.037) 0.049 5.691 ( 0.000 -3.455 -0.444) 3.483 5.691 ( 0.000 -3.455 0.444) 3.483 5.725 ( 0.000 -4.038 -1.066) 4.177 5.725 ( 0.000 -4.038 1.066) 4.177 13.715 ( 0.000 -0.610 -0.028) 0.611 13.715 ( 0.000 -0.610 0.028) 0.611 13.719 ( 0.000 -0.715 -0.526) 0.887 13.719 ( 0.000 -0.715 0.526) 0.887 14.286 ( 0.000 -0.356 -1.754) 1.789 14.286 ( 0.000 -0.356 1.754) 1.789 14.319 ( 0.000 0.826 -2.770) 2.891 14.319 ( 0.000 0.826 2.770) 2.891 14.397 ( 0.000 0.998 -0.822) 1.293 14.397 ( 0.000 0.998 0.822) 1.293 14.476 ( 0.000 3.927 -0.505) 3.960 14.476 ( 0.000 3.927 0.505) 3.960 14.716 ( 0.000 -1.081 -3.393) 3.561 14.716 ( 0.000 -1.081 3.393) 3.561 15.046 ( 0.000 -2.988 -1.244) 3.236 15.046 ( 0.000 -2.988 1.244) 3.236 ======================= Grid point 82 (29/36) ======================= q-point: ( 0.20 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.675 ( 0.669 4.623 -12.581) 13.420 0.675 ( 0.669 4.623 12.581) 13.420 0.821 ( 4.387 15.072 -6.237) 16.891 0.821 ( 4.387 15.072 6.237) 16.891 0.946 ( 0.630 2.381 -5.112) 5.675 0.946 ( 0.630 2.381 5.112) 5.675 1.183 ( 4.185 4.490 -7.049) 9.347 1.183 ( 4.185 4.490 7.049) 9.347 1.248 ( -1.935 10.465 -3.541) 11.216 1.248 ( -1.935 10.465 3.541) 11.216 1.316 ( -1.695 -1.659 -1.891) 3.033 1.316 ( -1.695 -1.659 1.891) 3.033 1.428 ( 1.136 7.172 -2.377) 7.641 1.428 ( 1.136 7.172 2.377) 7.641 1.476 ( -0.050 6.321 -1.346) 6.463 1.476 ( -0.050 6.321 1.346) 6.463 1.637 ( 0.965 -1.150 -1.831) 2.368 1.637 ( 0.965 -1.150 1.831) 2.368 1.694 ( 0.815 -2.936 -1.613) 3.447 1.694 ( 0.815 -2.936 1.613) 3.447 1.747 ( -2.784 -1.851 -0.971) 3.481 1.747 ( -2.784 -1.851 0.971) 3.481 1.864 ( 0.284 1.410 -2.785) 3.134 1.864 ( 0.284 1.410 2.785) 3.134 1.913 ( -1.097 -0.467 -1.410) 1.846 1.913 ( -1.097 -0.467 1.410) 1.846 2.035 ( 1.489 -1.800 -0.576) 2.406 2.035 ( 1.489 -1.800 0.576) 2.406 2.124 ( -0.202 -0.446 -2.276) 2.328 2.124 ( -0.202 -0.446 2.276) 2.328 2.197 ( 0.476 -0.148 -1.918) 1.982 2.197 ( 0.476 -0.148 1.918) 1.982 2.267 ( 1.368 -0.640 -3.216) 3.553 2.267 ( 1.368 -0.640 3.216) 3.553 2.352 ( -0.530 1.282 -1.888) 2.343 2.352 ( -0.530 1.282 1.888) 2.343 2.450 ( 0.816 -0.250 -1.713) 1.914 2.450 ( 0.816 -0.250 1.713) 1.914 2.500 ( 0.540 2.781 -0.679) 2.914 2.500 ( 0.540 2.781 0.679) 2.914 2.574 ( -0.175 5.699 -0.521) 5.725 2.574 ( -0.175 5.699 0.521) 5.725 2.816 ( -3.892 -1.810 -3.680) 5.654 2.816 ( -3.892 -1.810 3.680) 5.654 3.076 ( 1.074 0.813 -1.888) 2.319 3.076 ( 1.074 0.813 1.888) 2.319 3.153 ( 0.036 -0.135 -3.555) 3.558 3.153 ( 0.036 -0.135 3.555) 3.558 5.075 ( 0.161 0.987 -0.632) 1.183 5.075 ( 0.161 0.987 0.632) 1.183 5.090 ( -0.166 0.975 -0.763) 1.249 5.090 ( -0.166 0.975 0.763) 1.249 5.200 ( 0.413 -1.954 -0.388) 2.034 5.200 ( 0.413 -1.954 0.388) 2.034 5.234 ( -0.133 -2.514 -0.542) 2.575 5.234 ( -0.133 -2.514 0.542) 2.575 5.395 ( 0.403 -2.854 -0.583) 2.940 5.395 ( 0.403 -2.854 0.583) 2.940 5.444 ( 0.591 -0.794 -0.074) 0.993 5.444 ( 0.591 -0.794 0.074) 0.993 5.471 ( -0.520 1.285 -0.666) 1.538 5.471 ( -0.520 1.285 0.666) 1.538 5.496 ( -0.462 -0.551 -0.585) 0.927 5.496 ( -0.462 -0.551 0.585) 0.927 5.669 ( -1.427 -3.868 -0.328) 4.136 5.669 ( -1.427 -3.868 0.328) 4.136 5.731 ( 0.145 -3.847 -0.711) 3.914 5.731 ( 0.145 -3.847 0.711) 3.914 13.715 ( 0.146 -0.780 -0.045) 0.795 13.715 ( 0.146 -0.780 0.045) 0.795 13.731 ( 0.746 -0.745 -0.142) 1.063 13.731 ( 0.746 -0.745 0.142) 1.063 14.292 ( 0.661 -0.610 -1.914) 2.115 14.292 ( 0.661 -0.610 1.914) 2.115 14.338 ( 1.310 1.034 -1.874) 2.510 14.338 ( 1.310 1.034 1.874) 2.510 14.390 ( -0.569 0.517 -0.538) 0.939 14.390 ( -0.569 0.517 0.538) 0.939 14.482 ( 0.266 3.036 -0.535) 3.094 14.482 ( 0.266 3.036 0.535) 3.094 14.737 ( 2.011 -0.284 -3.152) 3.750 14.737 ( 2.011 -0.284 3.152) 3.750 15.005 ( -3.526 -2.581 -2.212) 4.898 15.005 ( -3.526 -2.581 2.212) 4.898 ======================= Grid point 84 (30/36) ======================= q-point: ( 0.40 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.723 ( 3.090 4.664 -7.201) 9.118 0.723 ( 3.090 4.664 7.201) 9.118 0.887 ( -0.708 4.050 -2.387) 4.754 0.887 ( -0.708 4.050 2.387) 4.754 0.981 ( 5.557 12.140 -5.126) 14.302 0.981 ( 5.557 12.140 5.126) 14.302 1.122 ( -6.642 13.474 -2.090) 15.167 1.122 ( -6.642 13.474 2.090) 15.167 1.261 ( 0.586 -0.811 -1.725) 1.994 1.261 ( 0.586 -0.811 1.725) 1.994 1.327 ( 1.445 -0.376 -0.912) 1.750 1.327 ( 1.445 -0.376 0.912) 1.750 1.473 ( 1.508 6.210 -2.260) 6.779 1.473 ( 1.508 6.210 2.260) 6.779 1.478 ( 0.640 5.572 -0.926) 5.685 1.478 ( 0.640 5.572 0.926) 5.685 1.643 ( 0.664 -1.581 -1.140) 2.059 1.643 ( 0.664 -1.581 1.140) 2.059 1.680 ( -2.015 -2.101 -1.219) 3.156 1.680 ( -2.015 -2.101 1.219) 3.156 1.767 ( 3.638 -1.741 -1.214) 4.212 1.767 ( 3.638 -1.741 1.214) 4.212 1.842 ( -1.961 -1.588 -1.300) 2.838 1.842 ( -1.961 -1.588 1.300) 2.838 1.924 ( 2.492 3.651 -1.623) 4.709 1.924 ( 2.492 3.651 1.623) 4.709 2.028 ( -4.523 2.245 -1.402) 5.240 2.028 ( -4.523 2.245 1.402) 5.240 2.104 ( 0.732 -1.248 -2.452) 2.847 2.104 ( 0.732 -1.248 2.452) 2.847 2.214 ( 1.413 -1.672 -0.842) 2.345 2.214 ( 1.413 -1.672 0.842) 2.345 2.257 ( -1.858 -0.387 -1.375) 2.344 2.257 ( -1.858 -0.387 1.375) 2.344 2.367 ( 0.768 1.646 -1.521) 2.369 2.367 ( 0.768 1.646 1.521) 2.369 2.490 ( 0.699 3.032 -0.669) 3.183 2.490 ( 0.699 3.032 0.669) 3.183 2.536 ( 4.650 -0.064 -0.825) 4.723 2.536 ( 4.650 -0.064 0.825) 4.723 2.574 ( 0.759 3.811 -0.366) 3.903 2.574 ( 0.759 3.811 0.366) 3.903 2.698 ( -7.007 -1.779 -1.970) 7.493 2.698 ( -7.007 -1.779 1.970) 7.493 3.101 ( 0.974 0.732 -1.893) 2.251 3.101 ( 0.974 0.732 1.893) 2.251 3.149 ( -0.329 0.148 -2.696) 2.720 3.149 ( -0.329 0.148 2.696) 2.720 5.080 ( 0.215 0.992 -0.613) 1.186 5.080 ( 0.215 0.992 0.613) 1.186 5.086 ( -0.211 0.948 -0.645) 1.166 5.086 ( -0.211 0.948 0.645) 1.166 5.211 ( 0.507 -2.117 -0.338) 2.203 5.211 ( 0.507 -2.117 0.338) 2.203 5.229 ( -0.344 -2.603 -0.383) 2.654 5.229 ( -0.344 -2.603 0.383) 2.654 5.408 ( 0.651 -2.319 -0.264) 2.423 5.408 ( 0.651 -2.319 0.264) 2.423 5.447 ( -0.371 1.813 -0.147) 1.857 5.447 ( -0.371 1.813 0.147) 1.857 5.468 ( 0.335 0.207 -0.361) 0.535 5.468 ( 0.335 0.207 0.361) 0.535 5.485 ( -0.566 -1.751 -0.403) 1.883 5.485 ( -0.566 -1.751 0.403) 1.883 5.647 ( -0.567 -4.367 -0.218) 4.409 5.647 ( -0.567 -4.367 0.218) 4.409 5.729 ( -0.161 -3.750 -0.310) 3.766 5.729 ( -0.161 -3.750 0.310) 3.766 13.719 ( 0.147 -0.941 -0.013) 0.953 13.719 ( 0.147 -0.941 0.013) 0.953 13.741 ( 0.222 -0.720 -0.076) 0.757 13.741 ( 0.222 -0.720 0.076) 0.757 14.313 ( 1.272 -0.972 -1.337) 2.086 14.313 ( 1.272 -0.972 1.337) 2.086 14.345 ( -0.863 0.047 -0.756) 1.148 14.345 ( -0.863 0.047 0.756) 1.148 14.390 ( 0.621 1.439 -0.054) 1.568 14.390 ( 0.621 1.439 0.054) 1.568 14.480 ( -0.312 1.962 -0.219) 1.999 14.480 ( -0.312 1.962 0.219) 1.999 14.789 ( 2.430 0.967 -2.121) 3.367 14.789 ( 2.430 0.967 2.121) 3.367 14.929 ( -3.008 -2.618 -2.095) 4.505 14.929 ( -3.008 -2.618 2.095) 4.505 ======================= Grid point 90 (31/36) ======================= q-point: ( 0.00 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.809 ( 0.000 8.235 -7.805) 11.346 0.809 ( 0.000 8.235 7.805) 11.346 0.967 ( 0.000 4.089 -2.379) 4.731 0.967 ( 0.000 4.089 2.379) 4.731 1.019 ( 0.000 6.062 -11.191) 12.728 1.019 ( 0.000 6.062 11.191) 12.728 1.245 ( 0.000 0.125 -1.151) 1.158 1.245 ( 0.000 0.125 1.151) 1.158 1.360 ( 0.000 7.506 -0.616) 7.531 1.360 ( 0.000 7.506 0.616) 7.531 1.466 ( 0.000 -1.610 -2.667) 3.116 1.466 ( 0.000 -1.610 2.667) 3.116 1.501 ( 0.000 4.073 -5.385) 6.752 1.501 ( 0.000 4.073 5.385) 6.752 1.612 ( 0.000 4.591 -2.292) 5.131 1.612 ( 0.000 4.591 2.292) 5.131 1.667 ( 0.000 2.495 -0.736) 2.601 1.667 ( 0.000 2.495 0.736) 2.601 1.678 ( 0.000 8.323 -3.766) 9.136 1.678 ( 0.000 8.323 3.766) 9.136 1.774 ( 0.000 -2.955 -0.087) 2.956 1.774 ( 0.000 -2.955 0.087) 2.956 1.827 ( 0.000 2.060 -0.420) 2.102 1.827 ( 0.000 2.060 0.420) 2.102 1.914 ( 0.000 1.349 -2.622) 2.948 1.914 ( 0.000 1.349 2.622) 2.948 2.012 ( 0.000 0.866 -1.346) 1.600 2.012 ( 0.000 0.866 1.346) 1.600 2.114 ( 0.000 -1.856 -2.067) 2.778 2.114 ( 0.000 -1.856 2.067) 2.778 2.187 ( 0.000 0.167 -1.801) 1.809 2.187 ( 0.000 0.167 1.801) 1.809 2.213 ( 0.000 -1.063 -0.985) 1.449 2.213 ( 0.000 -1.063 0.985) 1.449 2.366 ( 0.000 -2.443 -5.050) 5.610 2.366 ( 0.000 -2.443 5.050) 5.610 2.452 ( 0.000 -0.551 -1.972) 2.047 2.452 ( 0.000 -0.551 1.972) 2.047 2.537 ( 0.000 2.983 -0.235) 2.992 2.537 ( 0.000 2.983 0.235) 2.992 2.722 ( 0.000 5.957 -0.281) 5.964 2.722 ( 0.000 5.957 0.281) 5.964 2.822 ( 0.000 -0.768 -2.038) 2.178 2.822 ( 0.000 -0.768 2.038) 2.178 3.108 ( 0.000 3.397 -0.739) 3.476 3.108 ( 0.000 3.397 0.739) 3.476 3.176 ( 0.000 3.044 -0.755) 3.136 3.176 ( 0.000 3.044 0.755) 3.136 5.091 ( 0.000 -0.946 -0.317) 0.998 5.091 ( 0.000 -0.946 0.317) 0.998 5.107 ( 0.000 -0.300 -0.601) 0.672 5.107 ( 0.000 -0.300 0.601) 0.672 5.125 ( 0.000 -4.098 -0.414) 4.119 5.125 ( 0.000 -4.098 0.414) 4.119 5.151 ( 0.000 -5.174 -0.549) 5.203 5.151 ( 0.000 -5.174 0.549) 5.203 5.296 ( 0.000 -3.692 -0.601) 3.740 5.296 ( 0.000 -3.692 0.601) 3.740 5.407 ( 0.000 -1.674 -0.323) 1.705 5.407 ( 0.000 -1.674 0.323) 1.705 5.497 ( 0.000 -0.090 -0.433) 0.443 5.497 ( 0.000 -0.090 0.433) 0.443 5.512 ( 0.000 1.349 -0.709) 1.524 5.512 ( 0.000 1.349 0.709) 1.524 5.624 ( 0.000 -2.417 -0.475) 2.463 5.624 ( 0.000 -2.417 0.475) 2.463 5.650 ( 0.000 -2.484 -1.278) 2.793 5.650 ( 0.000 -2.484 1.278) 2.793 13.697 ( 0.000 -0.969 -0.043) 0.970 13.697 ( 0.000 -0.969 0.043) 0.970 13.703 ( 0.000 -0.765 -0.234) 0.800 13.703 ( 0.000 -0.765 0.234) 0.800 14.279 ( 0.000 -0.329 -1.586) 1.619 14.279 ( 0.000 -0.329 1.586) 1.619 14.322 ( 0.000 -0.116 -2.891) 2.894 14.322 ( 0.000 -0.116 2.891) 2.894 14.416 ( 0.000 0.156 -0.770) 0.786 14.416 ( 0.000 0.156 0.770) 0.786 14.528 ( 0.000 0.261 -1.316) 1.341 14.528 ( 0.000 0.261 1.316) 1.341 14.717 ( 0.000 1.657 -0.958) 1.914 14.717 ( 0.000 1.657 0.958) 1.914 14.999 ( 0.000 -1.222 -0.883) 1.508 14.999 ( 0.000 -1.222 0.883) 1.508 ======================= Grid point 92 (32/36) ======================= q-point: ( 0.20 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.823 ( 1.329 9.210 -8.558) 12.642 0.823 ( 1.329 9.210 8.558) 12.642 0.985 ( 1.155 4.134 -2.527) 4.981 0.985 ( 1.155 4.134 2.527) 4.981 1.061 ( 3.788 5.819 -8.997) 11.365 1.061 ( 3.788 5.819 8.997) 11.365 1.240 ( -0.227 -1.847 -1.354) 2.302 1.240 ( -0.227 -1.847 1.354) 2.302 1.363 ( 0.492 7.076 -0.526) 7.113 1.363 ( 0.492 7.076 0.526) 7.113 1.485 ( 0.196 0.242 -2.289) 2.310 1.485 ( 0.196 0.242 2.289) 2.310 1.508 ( -0.448 5.970 -4.158) 7.289 1.508 ( -0.448 5.970 4.158) 7.289 1.561 ( -1.718 1.565 -1.011) 2.534 1.561 ( -1.718 1.565 1.011) 2.534 1.639 ( -1.461 3.294 -1.490) 3.900 1.639 ( -1.461 3.294 1.490) 3.900 1.719 ( 0.580 3.576 -0.712) 3.692 1.719 ( 0.580 3.576 0.712) 3.692 1.764 ( -0.074 3.992 -0.179) 3.997 1.764 ( -0.074 3.992 0.179) 3.997 1.823 ( 0.764 -0.420 -1.984) 2.167 1.823 ( 0.764 -0.420 1.984) 2.167 1.932 ( 1.590 1.756 -3.025) 3.842 1.932 ( 1.590 1.756 3.025) 3.842 2.018 ( 0.983 0.482 -1.402) 1.779 2.018 ( 0.983 0.482 1.402) 1.779 2.136 ( 0.736 -0.089 -1.457) 1.635 2.136 ( 0.736 -0.089 1.457) 1.635 2.181 ( -0.156 -0.489 -0.933) 1.065 2.181 ( -0.156 -0.489 0.933) 1.065 2.248 ( 2.213 -1.320 -2.711) 3.741 2.248 ( 2.213 -1.320 2.711) 3.741 2.343 ( -1.236 -2.266 -3.245) 4.147 2.343 ( -1.236 -2.266 3.245) 4.147 2.448 ( 0.546 -0.083 -0.631) 0.839 2.448 ( 0.546 -0.083 0.631) 0.839 2.566 ( 1.740 2.636 -0.313) 3.174 2.566 ( 1.740 2.636 0.313) 3.174 2.700 ( -1.928 5.344 -0.226) 5.685 2.700 ( -1.928 5.344 0.226) 5.685 2.780 ( -3.983 -0.948 -2.240) 4.667 2.780 ( -3.983 -0.948 2.240) 4.667 3.120 ( 1.067 3.579 -1.167) 3.913 3.120 ( 1.067 3.579 1.167) 3.913 3.180 ( 0.254 3.107 -1.493) 3.457 3.180 ( 0.254 3.107 1.493) 3.457 5.094 ( 0.206 -0.820 -0.360) 0.919 5.094 ( 0.206 -0.820 0.360) 0.919 5.106 ( -0.081 -0.298 -0.607) 0.681 5.106 ( -0.081 -0.298 0.607) 0.681 5.126 ( 0.134 -4.253 -0.369) 4.272 5.126 ( 0.134 -4.253 0.369) 4.272 5.149 ( -0.238 -5.119 -0.427) 5.142 5.149 ( -0.238 -5.119 0.427) 5.142 5.312 ( 1.460 -3.564 -0.601) 3.898 5.312 ( 1.460 -3.564 0.601) 3.898 5.408 ( -0.059 -2.172 -0.448) 2.219 5.408 ( -0.059 -2.172 0.448) 2.219 5.490 ( -0.502 -0.001 -0.168) 0.529 5.490 ( -0.502 -0.001 0.168) 0.529 5.509 ( -0.361 1.602 -0.558) 1.734 5.509 ( -0.361 1.602 0.558) 1.734 5.604 ( -1.360 -1.858 -0.144) 2.307 5.604 ( -1.360 -1.858 0.144) 2.307 5.654 ( 0.045 -2.933 -0.743) 3.026 5.654 ( 0.045 -2.933 0.743) 3.026 13.697 ( 0.067 -0.876 -0.030) 0.879 13.697 ( 0.067 -0.876 0.030) 0.879 13.712 ( 0.585 -0.998 -0.118) 1.163 13.712 ( 0.585 -0.998 0.118) 1.163 14.279 ( 0.274 -0.482 -1.960) 2.037 14.279 ( 0.274 -0.482 1.960) 2.037 14.335 ( 0.691 -0.703 -1.783) 2.037 14.335 ( 0.691 -0.703 1.783) 2.037 14.407 ( -0.362 0.473 -0.831) 1.023 14.407 ( -0.362 0.473 0.831) 1.023 14.523 ( -0.444 0.280 -1.132) 1.248 14.523 ( -0.444 0.280 1.132) 1.248 14.747 ( 2.691 1.566 -1.141) 3.316 14.747 ( 2.691 1.566 1.141) 3.316 14.967 ( -2.839 -0.698 -1.159) 3.145 14.967 ( -2.839 -0.698 1.159) 3.145 ======================= Grid point 94 (33/36) ======================= q-point: ( 0.40 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.869 ( 2.767 8.958 -5.469) 10.854 0.869 ( 2.767 8.958 5.469) 10.854 0.978 ( -1.821 5.449 -1.345) 5.900 0.978 ( -1.821 5.449 1.345) 5.900 1.151 ( 3.864 3.091 -4.419) 6.633 1.151 ( 3.864 3.091 4.419) 6.633 1.247 ( 0.271 0.670 -0.759) 1.048 1.247 ( 0.271 0.670 0.759) 1.048 1.375 ( 0.597 5.685 -0.274) 5.723 1.375 ( 0.597 5.685 0.274) 5.723 1.415 ( -3.566 6.454 -2.304) 7.725 1.415 ( -3.566 6.454 2.304) 7.725 1.517 ( 0.622 -2.352 -1.599) 2.911 1.517 ( 0.622 -2.352 1.599) 2.911 1.541 ( -1.784 -0.901 -1.708) 2.629 1.541 ( -1.784 -0.901 1.708) 2.629 1.643 ( 2.017 3.427 -2.014) 4.458 1.643 ( 2.017 3.427 2.014) 4.458 1.688 ( -2.049 3.182 -2.192) 4.374 1.688 ( -2.049 3.182 2.192) 4.374 1.803 ( 2.190 5.096 -1.687) 5.797 1.803 ( 2.190 5.096 1.687) 5.797 1.836 ( -0.164 3.106 -1.787) 3.587 1.836 ( -0.164 3.106 1.787) 3.587 1.980 ( 2.802 1.987 -2.448) 4.218 1.980 ( 2.802 1.987 2.448) 4.218 2.057 ( 2.056 0.424 -1.453) 2.554 2.057 ( 2.056 0.424 1.453) 2.554 2.119 ( -2.253 2.182 -1.152) 3.342 2.119 ( -2.253 2.182 1.152) 3.342 2.183 ( 0.752 -1.237 -2.484) 2.875 2.183 ( 0.752 -1.237 2.484) 2.875 2.233 ( -2.654 -1.746 -2.391) 3.976 2.233 ( -2.654 -1.746 2.391) 3.976 2.361 ( 1.507 -2.361 -0.315) 2.818 2.361 ( 1.507 -2.361 0.315) 2.818 2.507 ( 5.238 -0.561 -1.089) 5.379 2.507 ( 5.238 -0.561 1.089) 5.379 2.588 ( -0.135 2.687 -1.065) 2.893 2.588 ( -0.135 2.687 1.065) 2.893 2.653 ( -2.519 2.451 -0.638) 3.572 2.653 ( -2.519 2.451 0.638) 3.572 2.676 ( -4.596 1.523 -2.132) 5.290 2.676 ( -4.596 1.523 2.132) 5.290 3.143 ( 0.817 3.583 -1.010) 3.811 3.143 ( 0.817 3.583 1.010) 3.811 3.183 ( -0.026 3.307 -1.226) 3.528 3.183 ( -0.026 3.307 1.226) 3.528 5.099 ( 0.257 -0.524 -0.438) 0.730 5.099 ( 0.257 -0.524 0.438) 0.730 5.104 ( -0.178 -0.236 -0.535) 0.611 5.104 ( -0.178 -0.236 0.535) 0.611 5.131 ( 0.247 -5.019 -0.167) 5.028 5.131 ( 0.247 -5.019 0.167) 5.028 5.143 ( -0.302 -4.703 -0.178) 4.716 5.143 ( -0.302 -4.703 0.178) 4.716 5.349 ( 1.847 -2.879 -0.571) 3.468 5.349 ( 1.847 -2.879 0.571) 3.468 5.395 ( -1.139 -3.604 -0.623) 3.831 5.395 ( -1.139 -3.604 0.623) 3.831 5.485 ( 0.051 0.603 -0.225) 0.646 5.485 ( 0.051 0.603 0.225) 0.646 5.499 ( -0.454 1.643 -0.332) 1.737 5.499 ( -0.454 1.643 0.332) 1.737 5.582 ( -0.570 -1.353 -0.091) 1.471 5.582 ( -0.570 -1.353 0.091) 1.471 5.651 ( -0.192 -3.227 -0.288) 3.245 5.651 ( -0.192 -3.227 0.288) 3.245 13.699 ( 0.097 -0.826 -0.051) 0.833 13.699 ( 0.097 -0.826 0.051) 0.833 13.721 ( 0.224 -1.162 -0.081) 1.186 13.721 ( 0.224 -1.162 0.081) 1.186 14.293 ( 0.890 -0.894 -1.494) 1.956 14.293 ( 0.890 -0.894 1.494) 1.956 14.328 ( -1.078 -1.364 -0.995) 2.003 14.328 ( -1.078 -1.364 0.995) 2.003 14.417 ( 0.873 1.047 -0.422) 1.427 14.417 ( 0.873 1.047 0.422) 1.427 14.512 ( -0.489 0.224 -0.504) 0.738 14.512 ( -0.489 0.224 0.504) 0.738 14.815 ( 3.562 1.408 -1.287) 4.040 14.815 ( 3.562 1.408 1.287) 4.040 14.896 ( -3.704 0.015 -1.359) 3.945 14.896 ( -3.704 0.015 1.359) 3.945 ======================= Grid point 100 (34/36) ======================= q-point: ( 0.00 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.952 ( 0.000 3.601 -1.189) 3.792 0.952 ( 0.000 3.601 1.189) 3.792 1.064 ( 0.000 6.149 -1.153) 6.256 1.064 ( 0.000 6.149 1.153) 6.256 1.145 ( 0.000 4.176 -5.431) 6.851 1.145 ( 0.000 4.176 5.431) 6.851 1.218 ( 0.000 -0.192 -4.439) 4.444 1.218 ( 0.000 -0.192 4.439) 4.444 1.330 ( 0.000 -6.686 -2.295) 7.069 1.330 ( 0.000 -6.686 2.295) 7.069 1.387 ( 0.000 -2.220 -0.435) 2.262 1.387 ( 0.000 -2.220 0.435) 2.262 1.583 ( 0.000 -3.814 -0.380) 3.832 1.583 ( 0.000 -3.814 0.380) 3.832 1.677 ( 0.000 5.844 -3.805) 6.974 1.677 ( 0.000 5.844 3.805) 6.974 1.706 ( 0.000 1.180 -0.291) 1.215 1.706 ( 0.000 1.180 0.291) 1.215 1.749 ( 0.000 -1.008 -1.780) 2.046 1.749 ( 0.000 -1.008 1.780) 2.046 1.834 ( 0.000 6.795 -3.585) 7.683 1.834 ( 0.000 6.795 3.585) 7.683 1.908 ( 0.000 1.888 -1.003) 2.138 1.908 ( 0.000 1.888 1.003) 2.138 2.010 ( 0.000 5.029 -2.469) 5.602 2.010 ( 0.000 5.029 2.469) 5.602 2.062 ( 0.000 1.291 -2.135) 2.495 2.062 ( 0.000 1.291 2.135) 2.495 2.079 ( 0.000 4.437 -1.686) 4.746 2.079 ( 0.000 4.437 1.686) 4.746 2.146 ( 0.000 -3.317 -2.050) 3.899 2.146 ( 0.000 -3.317 2.050) 3.899 2.200 ( 0.000 -2.264 -1.404) 2.664 2.200 ( 0.000 -2.264 1.404) 2.665 2.273 ( 0.000 -5.646 -3.994) 6.916 2.273 ( 0.000 -5.646 3.994) 6.916 2.437 ( 0.000 -0.470 -0.554) 0.726 2.437 ( 0.000 -0.470 0.554) 0.726 2.582 ( 0.000 1.127 -0.399) 1.196 2.582 ( 0.000 1.127 0.399) 1.196 2.795 ( 0.000 1.370 -0.107) 1.375 2.795 ( 0.000 1.370 0.107) 1.375 2.825 ( 0.000 0.472 -0.283) 0.550 2.825 ( 0.000 0.472 0.283) 0.550 3.189 ( 0.000 3.169 -0.031) 3.170 3.189 ( 0.000 3.169 0.031) 3.170 3.254 ( 0.000 3.069 -0.330) 3.087 3.254 ( 0.000 3.069 0.330) 3.087 4.983 ( 0.000 -4.524 -0.203) 4.529 4.983 ( 0.000 -4.524 0.203) 4.529 5.002 ( 0.000 -4.644 -0.132) 4.646 5.002 ( 0.000 -4.644 0.132) 4.646 5.121 ( 0.000 0.523 -0.005) 0.523 5.121 ( 0.000 0.523 0.005) 0.523 5.133 ( 0.000 0.254 -0.224) 0.339 5.133 ( 0.000 0.254 0.224) 0.339 5.258 ( 0.000 -0.621 -0.041) 0.622 5.258 ( 0.000 -0.621 0.041) 0.622 5.379 ( 0.000 -0.755 -0.040) 0.756 5.379 ( 0.000 -0.755 0.040) 0.756 5.488 ( 0.000 -0.356 -0.028) 0.357 5.488 ( 0.000 -0.356 0.028) 0.357 5.538 ( 0.000 0.781 -0.109) 0.788 5.538 ( 0.000 0.781 0.109) 0.788 5.594 ( 0.000 -0.672 -0.188) 0.698 5.594 ( 0.000 -0.672 0.188) 0.698 5.623 ( 0.000 -0.427 -0.527) 0.678 5.623 ( 0.000 -0.427 0.527) 0.678 13.681 ( 0.000 -0.463 -0.021) 0.464 13.681 ( 0.000 -0.463 0.021) 0.464 13.691 ( 0.000 -0.356 -0.044) 0.359 13.691 ( 0.000 -0.356 0.044) 0.359 14.274 ( 0.000 -0.086 -0.626) 0.632 14.274 ( 0.000 -0.086 0.626) 0.632 14.322 ( 0.000 0.077 -1.248) 1.251 14.322 ( 0.000 0.077 1.248) 1.251 14.408 ( 0.000 -0.505 -0.262) 0.569 14.408 ( 0.000 -0.505 0.262) 0.569 14.510 ( 0.000 -0.958 -1.023) 1.401 14.510 ( 0.000 -0.958 1.023) 1.401 14.758 ( 0.000 1.465 -0.043) 1.466 14.758 ( 0.000 1.465 0.043) 1.466 14.990 ( 0.000 0.011 -0.151) 0.152 14.990 ( 0.000 0.011 0.151) 0.152 ======================= Grid point 102 (35/36) ======================= q-point: ( 0.20 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.997 ( 2.999 5.252 -3.182) 6.834 0.997 ( 2.999 5.252 3.182) 6.834 1.060 ( 0.190 3.423 -1.842) 3.892 1.060 ( 0.190 3.423 1.842) 3.892 1.174 ( 2.564 3.643 -5.297) 6.922 1.174 ( 2.564 3.643 5.297) 6.922 1.221 ( 0.803 1.922 -4.382) 4.852 1.221 ( 0.803 1.922 4.382) 4.852 1.357 ( 2.055 -6.105 -2.416) 6.880 1.357 ( 2.055 -6.105 2.416) 6.880 1.385 ( 0.025 -3.086 -1.062) 3.264 1.385 ( 0.025 -3.086 1.062) 3.264 1.557 ( -2.917 -1.164 -1.030) 3.306 1.557 ( -2.917 -1.164 1.030) 3.306 1.616 ( -5.540 -0.316 -2.832) 6.230 1.616 ( -5.540 -0.316 2.832) 6.230 1.707 ( 0.456 3.608 -1.249) 3.845 1.707 ( 0.456 3.608 1.249) 3.845 1.765 ( 1.012 -0.279 -1.346) 1.707 1.765 ( 1.012 -0.279 1.346) 1.707 1.844 ( 2.693 7.213 -2.357) 8.052 1.844 ( 2.693 7.213 2.357) 8.052 1.940 ( 1.879 0.772 -1.088) 2.304 1.940 ( 1.879 0.772 1.088) 2.304 1.986 ( -0.838 5.358 -0.499) 5.446 1.986 ( -0.838 5.358 0.499) 5.446 2.062 ( -0.249 3.806 -0.984) 3.939 2.062 ( -0.249 3.806 0.984) 3.939 2.120 ( 1.321 -0.130 -0.194) 1.341 2.120 ( 1.321 -0.130 0.194) 1.341 2.172 ( 1.870 -0.907 -1.012) 2.311 2.172 ( 1.870 -0.907 1.012) 2.311 2.207 ( 1.242 -2.846 -1.289) 3.362 2.207 ( 1.242 -2.846 1.289) 3.362 2.261 ( -0.437 -4.647 -2.886) 5.487 2.261 ( -0.437 -4.647 2.886) 5.487 2.447 ( 1.069 0.022 -0.130) 1.077 2.447 ( 1.069 0.022 0.130) 1.077 2.595 ( 0.960 0.461 -0.443) 1.154 2.595 ( 0.960 0.461 0.443) 1.154 2.757 ( -3.398 0.821 -0.483) 3.529 2.757 ( -3.398 0.821 0.483) 3.529 2.793 ( -2.799 1.066 -0.762) 3.090 2.793 ( -2.799 1.066 0.762) 3.090 3.204 ( 1.298 3.275 -0.384) 3.544 3.204 ( 1.298 3.275 0.384) 3.544 3.258 ( 0.184 2.979 -0.430) 3.015 3.258 ( 0.184 2.979 0.430) 3.015 4.985 ( 0.178 -4.530 -0.179) 4.538 4.985 ( 0.178 -4.530 0.179) 4.538 5.001 ( -0.159 -4.642 -0.090) 4.645 5.001 ( -0.159 -4.642 0.090) 4.645 5.123 ( 0.166 0.521 -0.020) 0.547 5.123 ( 0.166 0.521 0.020) 0.547 5.133 ( -0.019 0.326 -0.178) 0.372 5.133 ( -0.019 0.326 0.178) 0.372 5.272 ( 1.343 -0.711 -0.079) 1.522 5.272 ( 1.343 -0.711 0.079) 1.522 5.375 ( -0.502 -0.814 -0.136) 0.966 5.375 ( -0.502 -0.814 0.136) 0.966 5.487 ( -0.021 -0.182 -0.090) 0.204 5.487 ( -0.021 -0.182 0.090) 0.204 5.533 ( -0.514 0.633 -0.143) 0.828 5.533 ( -0.514 0.633 0.143) 0.828 5.586 ( -0.572 -0.227 -0.262) 0.669 5.586 ( -0.572 -0.227 0.262) 0.669 5.617 ( -0.565 -0.791 -0.457) 1.075 5.617 ( -0.565 -0.791 0.457) 1.075 13.684 ( 0.239 -0.367 -0.049) 0.441 13.684 ( 0.239 -0.367 0.049) 0.441 13.695 ( 0.302 -0.484 -0.069) 0.575 13.695 ( 0.302 -0.484 0.069) 0.575 14.274 ( 0.064 -0.063 -0.900) 0.905 14.274 ( 0.064 -0.063 0.900) 0.905 14.321 ( -0.403 -0.524 -0.689) 0.955 14.321 ( -0.403 -0.524 0.689) 0.955 14.410 ( 0.633 0.045 -0.552) 0.841 14.410 ( 0.633 0.045 0.552) 0.841 14.506 ( -0.446 -1.001 -0.876) 1.403 14.506 ( -0.446 -1.001 0.876) 1.403 14.785 ( 2.327 1.319 -0.123) 2.677 14.785 ( 2.327 1.319 0.123) 2.677 14.967 ( -2.109 0.256 -0.183) 2.132 14.967 ( -2.109 0.256 0.183) 2.132 ======================= Grid point 104 (36/36) ======================= q-point: ( 0.40 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.041 ( 1.575 5.861 -2.742) 6.659 1.041 ( 1.575 5.861 2.742) 6.659 1.072 ( 0.028 2.402 -0.405) 2.436 1.072 ( 0.028 2.402 0.405) 2.436 1.222 ( 1.203 4.319 -2.842) 5.308 1.222 ( 1.203 4.319 2.842) 5.308 1.261 ( 2.691 1.579 -2.720) 4.139 1.261 ( 2.691 1.579 2.720) 4.139 1.389 ( 0.687 -3.087 -1.588) 3.539 1.389 ( 0.687 -3.087 1.588) 3.539 1.405 ( 1.501 -4.897 -2.882) 5.877 1.405 ( 1.501 -4.897 2.882) 5.877 1.464 ( -3.511 0.371 -0.469) 3.562 1.464 ( -3.511 0.371 0.469) 3.562 1.510 ( -4.498 -2.465 -1.537) 5.355 1.510 ( -4.498 -2.465 1.537) 5.355 1.729 ( 1.618 3.090 -1.798) 3.925 1.729 ( 1.618 3.090 1.798) 3.925 1.770 ( -0.905 2.132 -1.398) 2.705 1.770 ( -0.905 2.132 1.398) 2.705 1.909 ( 2.404 5.744 -0.653) 6.261 1.909 ( 2.404 5.744 0.653) 6.261 1.950 ( -0.364 3.825 -1.318) 4.062 1.950 ( -0.364 3.825 1.318) 4.062 2.024 ( 3.443 1.847 -2.443) 4.608 2.024 ( 3.443 1.847 2.443) 4.608 2.067 ( 0.817 0.910 -1.448) 1.895 2.067 ( 0.817 0.910 1.448) 1.895 2.123 ( -0.252 -1.756 -0.997) 2.035 2.123 ( -0.252 -1.756 0.997) 2.035 2.161 ( -3.048 -2.136 -1.646) 4.069 2.161 ( -3.048 -2.136 1.646) 4.069 2.219 ( 0.607 2.168 -1.213) 2.557 2.219 ( 0.607 2.168 1.213) 2.557 2.292 ( 1.534 -3.825 -1.321) 4.328 2.292 ( 1.534 -3.825 1.321) 4.328 2.498 ( 4.247 -0.212 -0.792) 4.325 2.498 ( 4.247 -0.212 0.792) 4.325 2.591 ( -2.763 -0.678 -0.613) 2.910 2.591 ( -2.763 -0.678 0.613) 2.910 2.692 ( -0.931 1.292 -0.381) 1.637 2.692 ( -0.931 1.292 0.381) 1.637 2.727 ( -3.122 1.481 -0.849) 3.558 2.727 ( -3.122 1.481 0.849) 3.558 3.232 ( 1.076 3.614 -0.471) 3.800 3.232 ( 1.076 3.614 0.471) 3.800 3.257 ( -0.247 2.636 -0.475) 2.690 3.257 ( -0.247 2.636 0.475) 2.690 4.989 ( 0.268 -4.524 -0.102) 4.534 4.989 ( 0.268 -4.524 0.102) 4.534 4.996 ( -0.249 -4.660 -0.015) 4.667 4.996 ( -0.249 -4.660 0.015) 4.667 5.127 ( 0.192 0.534 -0.048) 0.569 5.127 ( 0.192 0.534 0.048) 0.569 5.132 ( -0.130 0.408 -0.095) 0.439 5.132 ( -0.130 0.408 0.095) 0.439 5.310 ( 2.150 -0.845 -0.144) 2.315 5.310 ( 2.150 -0.845 0.144) 2.315 5.352 ( -1.734 -0.883 -0.190) 1.955 5.352 ( -1.734 -0.883 0.190) 1.955 5.493 ( 0.697 0.217 -0.153) 0.746 5.493 ( 0.697 0.217 0.153) 0.746 5.516 ( -1.030 0.217 -0.165) 1.065 5.516 ( -1.030 0.217 0.165) 1.065 5.579 ( -0.047 0.520 -0.168) 0.549 5.579 ( -0.047 0.520 0.168) 0.549 5.604 ( -0.515 -1.375 -0.239) 1.487 5.604 ( -0.515 -1.375 0.239) 1.487 13.689 ( 0.238 -0.112 -0.088) 0.278 13.689 ( 0.238 -0.112 0.088) 0.278 13.699 ( 0.067 -0.757 -0.100) 0.767 13.699 ( 0.067 -0.757 0.100) 0.767 14.280 ( 0.589 -0.247 -0.806) 1.028 14.280 ( 0.589 -0.247 0.806) 1.028 14.302 ( -1.115 -0.854 -0.533) 1.502 14.302 ( -1.115 -0.854 0.533) 1.502 14.437 ( 1.492 0.886 -0.391) 1.778 14.437 ( 1.492 0.886 0.391) 1.778 14.490 ( -1.002 -1.503 -0.464) 1.865 14.490 ( -1.002 -1.503 0.464) 1.865 14.844 ( 3.221 1.059 -0.190) 3.396 14.844 ( 3.221 1.059 0.190) 3.396 14.911 ( -3.127 0.714 -0.206) 3.214 14.911 ( -3.127 0.714 0.206) 3.214 =================== 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 3/11760 10.0 19.892 23.424 18.970 0.000 0.000 -0.000 3/11760 20.0 3.652 5.726 3.515 0.000 0.000 -0.000 3/11760 30.0 1.777 3.068 1.684 0.000 0.000 -0.000 3/11760 40.0 1.185 2.127 1.106 0.000 0.000 -0.000 3/11760 50.0 0.899 1.648 0.830 0.000 0.000 -0.000 3/11760 60.0 0.728 1.357 0.668 0.000 0.000 -0.000 3/11760 70.0 0.614 1.159 0.560 0.000 0.000 -0.000 3/11760 80.0 0.532 1.016 0.484 0.000 0.000 -0.000 3/11760 90.0 0.470 0.906 0.426 0.000 0.000 -0.000 3/11760 100.0 0.422 0.819 0.381 0.000 0.000 -0.000 3/11760 110.0 0.383 0.748 0.345 0.000 0.000 -0.000 3/11760 120.0 0.351 0.689 0.315 0.000 0.000 -0.000 3/11760 130.0 0.324 0.639 0.291 0.000 0.000 -0.000 3/11760 140.0 0.301 0.596 0.269 0.000 0.000 -0.000 3/11760 150.0 0.282 0.558 0.251 0.000 0.000 -0.000 3/11760 160.0 0.265 0.526 0.236 0.000 0.000 -0.000 3/11760 170.0 0.250 0.497 0.222 0.000 0.000 -0.000 3/11760 180.0 0.237 0.471 0.209 0.000 0.000 -0.000 3/11760 190.0 0.225 0.447 0.198 0.000 0.000 -0.000 3/11760 200.0 0.215 0.426 0.189 0.000 0.000 -0.000 3/11760 210.0 0.205 0.407 0.180 0.000 0.000 -0.000 3/11760 220.0 0.196 0.390 0.172 0.000 0.000 -0.000 3/11760 230.0 0.189 0.374 0.164 0.000 0.000 -0.000 3/11760 240.0 0.181 0.359 0.158 0.000 0.000 -0.000 3/11760 250.0 0.175 0.346 0.152 0.000 0.000 -0.000 3/11760 260.0 0.168 0.333 0.146 0.000 0.000 -0.000 3/11760 270.0 0.163 0.322 0.141 0.000 0.000 -0.000 3/11760 280.0 0.157 0.311 0.136 0.000 0.000 -0.000 3/11760 290.0 0.153 0.301 0.131 0.000 0.000 -0.000 3/11760 300.0 0.148 0.291 0.127 0.000 0.000 -0.000 3/11760 310.0 0.144 0.283 0.123 0.000 0.000 -0.000 3/11760 320.0 0.140 0.274 0.119 0.000 0.000 -0.000 3/11760 330.0 0.136 0.266 0.116 0.000 0.000 -0.000 3/11760 340.0 0.132 0.259 0.112 0.000 0.000 -0.000 3/11760 350.0 0.129 0.252 0.109 0.000 0.000 -0.000 3/11760 360.0 0.125 0.245 0.106 0.000 0.000 -0.000 3/11760 370.0 0.122 0.239 0.103 0.000 0.000 -0.000 3/11760 380.0 0.119 0.233 0.101 0.000 0.000 -0.000 3/11760 390.0 0.117 0.227 0.098 0.000 0.000 -0.000 3/11760 400.0 0.114 0.222 0.096 0.000 0.000 -0.000 3/11760 410.0 0.111 0.217 0.094 0.000 0.000 -0.000 3/11760 420.0 0.109 0.212 0.092 0.000 0.000 -0.000 3/11760 430.0 0.107 0.207 0.089 0.000 0.000 -0.000 3/11760 440.0 0.105 0.203 0.088 0.000 0.000 -0.000 3/11760 450.0 0.102 0.199 0.086 0.000 0.000 -0.000 3/11760 460.0 0.100 0.194 0.084 0.000 0.000 -0.000 3/11760 470.0 0.098 0.191 0.082 0.000 0.000 -0.000 3/11760 480.0 0.097 0.187 0.080 0.000 0.000 -0.000 3/11760 490.0 0.095 0.183 0.079 0.000 0.000 -0.000 3/11760 500.0 0.093 0.180 0.077 0.000 0.000 -0.000 3/11760 510.0 0.091 0.176 0.076 0.000 0.000 -0.000 3/11760 520.0 0.090 0.173 0.074 0.000 0.000 -0.000 3/11760 530.0 0.088 0.170 0.073 0.000 0.000 -0.000 3/11760 540.0 0.087 0.167 0.072 0.000 0.000 -0.000 3/11760 550.0 0.085 0.164 0.071 0.000 0.000 -0.000 3/11760 560.0 0.084 0.161 0.069 0.000 0.000 -0.000 3/11760 570.0 0.083 0.159 0.068 0.000 0.000 -0.000 3/11760 580.0 0.081 0.156 0.067 0.000 0.000 -0.000 3/11760 590.0 0.080 0.153 0.066 0.000 0.000 -0.000 3/11760 600.0 0.079 0.151 0.065 0.000 0.000 -0.000 3/11760 610.0 0.078 0.149 0.064 0.000 0.000 -0.000 3/11760 620.0 0.077 0.146 0.063 0.000 0.000 -0.000 3/11760 630.0 0.075 0.144 0.062 0.000 0.000 -0.000 3/11760 640.0 0.074 0.142 0.061 0.000 0.000 -0.000 3/11760 650.0 0.073 0.140 0.060 0.000 0.000 -0.000 3/11760 660.0 0.072 0.138 0.059 0.000 0.000 -0.000 3/11760 670.0 0.071 0.136 0.058 0.000 0.000 -0.000 3/11760 680.0 0.070 0.134 0.057 0.000 0.000 -0.000 3/11760 690.0 0.069 0.132 0.057 0.000 0.000 -0.000 3/11760 700.0 0.069 0.130 0.056 0.000 0.000 -0.000 3/11760 710.0 0.068 0.129 0.055 0.000 0.000 -0.000 3/11760 720.0 0.067 0.127 0.054 0.000 0.000 -0.000 3/11760 730.0 0.066 0.125 0.054 0.000 0.000 -0.000 3/11760 740.0 0.065 0.124 0.053 0.000 0.000 -0.000 3/11760 750.0 0.064 0.122 0.052 0.000 0.000 -0.000 3/11760 760.0 0.064 0.121 0.052 0.000 0.000 -0.000 3/11760 770.0 0.063 0.119 0.051 0.000 0.000 -0.000 3/11760 780.0 0.062 0.118 0.050 0.000 0.000 -0.000 3/11760 790.0 0.061 0.116 0.050 0.000 0.000 -0.000 3/11760 800.0 0.061 0.115 0.049 0.000 0.000 -0.000 3/11760 810.0 0.060 0.113 0.049 0.000 0.000 -0.000 3/11760 820.0 0.059 0.112 0.048 0.000 0.000 -0.000 3/11760 830.0 0.059 0.111 0.047 0.000 0.000 -0.000 3/11760 840.0 0.058 0.110 0.047 0.000 0.000 -0.000 3/11760 850.0 0.057 0.108 0.046 0.000 0.000 -0.000 3/11760 860.0 0.057 0.107 0.046 0.000 0.000 -0.000 3/11760 870.0 0.056 0.106 0.045 0.000 0.000 -0.000 3/11760 880.0 0.056 0.105 0.045 0.000 0.000 -0.000 3/11760 890.0 0.055 0.104 0.044 0.000 0.000 -0.000 3/11760 900.0 0.054 0.103 0.044 0.000 0.000 -0.000 3/11760 910.0 0.054 0.101 0.043 0.000 0.000 -0.000 3/11760 920.0 0.053 0.100 0.043 0.000 0.000 -0.000 3/11760 930.0 0.053 0.099 0.043 0.000 0.000 -0.000 3/11760 940.0 0.052 0.098 0.042 0.000 0.000 -0.000 3/11760 950.0 0.052 0.097 0.042 0.000 0.000 -0.000 3/11760 960.0 0.051 0.096 0.041 0.000 0.000 -0.000 3/11760 970.0 0.051 0.095 0.041 0.000 0.000 -0.000 3/11760 980.0 0.050 0.094 0.040 0.000 0.000 -0.000 3/11760 990.0 0.050 0.094 0.040 0.000 0.000 -0.000 3/11760 1000.0 0.049 0.093 0.040 0.000 0.000 -0.000 3/11760 Thermal conductivity related properties were written into "kappa-m574.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:46:18]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|