----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 15:02:18]------------------------- 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 1 1] Primitive matrix: [ 0.5 0.5 -0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: C2/c (15) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.571613365433969 -5.572028420000000 0.000000000000000 b 5.571613365433969 5.572028420000000 0.000000000000000 c -2.795380553497524 0.000000000000000 15.999622471753527 Atomic positions (fractional): *1 Cs 0.65146398855266 0.27635073868884 0.10742349614291 132.905 *2 Cs 0.15238858198449 0.27647142170315 0.10817323661223 132.905 3 Cs 0.84761141801551 0.72352857829685 0.89182676338777 132.905 4 Cs 0.72352857829685 0.84761141801551 0.39182676338777 132.905 5 Cs 0.72364926131116 0.34853601144734 0.39257650385710 132.905 6 Cs 0.34853601144734 0.72364926131116 0.89257650385709 132.905 7 Cs 0.27635073868884 0.65146398855266 0.60742349614291 132.905 8 Cs 0.27647142170315 0.15238858198449 0.60817323661223 132.905 *9 In 0.91772723806860 0.79120650798789 0.16465009128150 114.818 *10 In 0.58527942249575 0.20871382754817 0.83511904172811 114.818 11 In 0.20879349201211 0.08227276193140 0.33534990871850 114.818 12 In 0.79128617245183 0.41472057750425 0.66488095827189 114.818 13 In 0.08227276193140 0.20879349201211 0.83534990871850 114.818 14 In 0.79120650798789 0.91772723806860 0.66465009128150 114.818 15 In 0.20871382754817 0.58527942249575 0.33511904172811 114.818 16 In 0.41472057750425 0.79128617245183 0.16488095827189 114.818 *17 S 0.92770797287578 0.07229202712422 0.25000000000000 32.065 *18 S 0.14276622320854 0.76810893253728 0.07056813991746 32.065 19 S 0.23189106746272 0.85723377679146 0.42943186008254 32.065 *20 S 0.55244817812425 0.92770493223138 0.74967961578898 32.065 21 S 0.76810893253728 0.14276622320854 0.57056813991746 32.065 *22 S 0.64277617755967 0.76833541598376 0.07196876795713 32.065 23 S 0.85723377679146 0.23189106746272 0.92943186008254 32.065 24 S 0.35722382244033 0.23166458401624 0.92803123204287 32.065 *25 S 0.55264884841350 0.44735115158650 0.75000000000000 32.065 26 S 0.76833541598376 0.64277617755967 0.57196876795713 32.065 27 S 0.92770493223138 0.55244817812425 0.24967961578898 32.065 28 S 0.07229506776862 0.44755182187575 0.75032038421102 32.065 29 S 0.07229202712422 0.92770797287578 0.75000000000000 32.065 30 S 0.44735115158650 0.55264884841350 0.25000000000000 32.065 31 S 0.44755182187575 0.07229506776862 0.25032038421102 32.065 32 S 0.23166458401624 0.35722382244033 0.42803123204287 32.065 -------------------------------- unit cell --------------------------------- Lattice vectors: a 11.143226730867937 0.000000000000000 0.000000000000000 b 0.000000000000000 11.144056839999999 0.000000000000000 c -2.795380553497524 0.000000000000000 15.999622471753527 Atomic positions (fractional): *1 Cs 0.46390736362075 0.81244337506809 0.10742349614291 132.905 > 1 *2 Cs 0.21443000184382 0.06204141985933 0.10817323661223 132.905 > 2 3 Cs 0.78556999815618 0.93795858014067 0.89182676338777 132.905 > 3 4 Cs 0.78556999815618 0.06204141985933 0.39182676338777 132.905 > 4 5 Cs 0.53609263637925 0.81244337506809 0.39257650385710 132.905 > 5 6 Cs 0.53609263637925 0.18755662493191 0.89257650385709 132.905 > 6 7 Cs 0.46390736362075 0.18755662493191 0.60742349614291 132.905 > 7 8 Cs 0.21443000184382 0.93795858014067 0.60817323661223 132.905 > 8 9 Cs 0.96390736362075 0.31244337506809 0.10742349614291 132.905 > 1 10 Cs 0.71443000184382 0.56204141985933 0.10817323661223 132.905 > 2 11 Cs 0.28556999815618 0.43795858014067 0.89182676338777 132.905 > 3 12 Cs 0.28556999815618 0.56204141985933 0.39182676338777 132.905 > 4 13 Cs 0.03609263637925 0.31244337506809 0.39257650385710 132.905 > 5 14 Cs 0.03609263637925 0.68755662493191 0.89257650385709 132.905 > 6 15 Cs 0.96390736362075 0.68755662493191 0.60742349614291 132.905 > 7 16 Cs 0.71443000184382 0.43795858014067 0.60817323661223 132.905 > 8 *17 In 0.85446687302824 0.93673963495964 0.16465009128150 114.818 > 9 *18 In 0.39699662502196 0.81171720252621 0.83511904172811 114.818 > 10 19 In 0.14553312697176 0.93673963495964 0.33534990871850 114.818 > 11 20 In 0.60300337497804 0.81171720252621 0.66488095827189 114.818 > 12 21 In 0.14553312697176 0.06326036504036 0.83534990871850 114.818 > 13 22 In 0.85446687302824 0.06326036504036 0.66465009128150 114.818 > 14 23 In 0.39699662502196 0.18828279747379 0.33511904172811 114.818 > 15 24 In 0.60300337497804 0.18828279747379 0.16488095827189 114.818 > 16 25 In 0.35446687302824 0.43673963495964 0.16465009128150 114.818 > 9 26 In 0.89699662502196 0.31171720252621 0.83511904172811 114.818 > 10 27 In 0.64553312697176 0.43673963495964 0.33534990871850 114.818 > 11 28 In 0.10300337497804 0.31171720252621 0.66488095827189 114.818 > 12 29 In 0.64553312697176 0.56326036504036 0.83534990871850 114.818 > 13 30 In 0.35446687302824 0.56326036504036 0.66465009128150 114.818 > 14 31 In 0.89699662502196 0.68828279747379 0.33511904172811 114.818 > 15 32 In 0.10300337497804 0.68828279747379 0.16488095827189 114.818 > 16 *33 S 0.50000000000000 0.57229202712422 0.25000000000000 32.065 > 17 *34 S 0.45543757787291 0.31267135466437 0.07056813991746 32.065 > 18 35 S 0.54456242212709 0.31267135466437 0.42943186008254 32.065 > 19 *36 S 0.74007655517782 0.18762837705357 0.74967961578898 32.065 > 20 37 S 0.45543757787291 0.68732864533563 0.57056813991746 32.065 > 21 *38 S 0.70555579677171 0.06277961921205 0.07196876795713 32.065 > 22 39 S 0.54456242212709 0.68732864533563 0.92943186008254 32.065 > 23 40 S 0.29444420322829 0.93722038078795 0.92803123204287 32.065 > 24 *41 S 0.50000000000000 0.94735115158650 0.75000000000000 32.065 > 25 42 S 0.70555579677171 0.93722038078795 0.57196876795713 32.065 > 26 43 S 0.74007655517782 0.81237162294643 0.24967961578898 32.065 > 27 44 S 0.25992344482218 0.18762837705357 0.75032038421102 32.065 > 28 45 S 0.50000000000000 0.42770797287578 0.75000000000000 32.065 > 29 46 S 0.50000000000000 0.05264884841350 0.25000000000000 32.065 > 30 47 S 0.25992344482218 0.81237162294643 0.25032038421102 32.065 > 31 48 S 0.29444420322829 0.06277961921205 0.42803123204287 32.065 > 32 49 S 0.00000000000000 0.07229202712422 0.25000000000000 32.065 > 17 50 S 0.95543757787291 0.81267135466437 0.07056813991746 32.065 > 18 51 S 0.04456242212709 0.81267135466437 0.42943186008254 32.065 > 19 52 S 0.24007655517782 0.68762837705357 0.74967961578898 32.065 > 20 53 S 0.95543757787291 0.18732864533563 0.57056813991746 32.065 > 21 54 S 0.20555579677171 0.56277961921205 0.07196876795713 32.065 > 22 55 S 0.04456242212709 0.18732864533563 0.92943186008254 32.065 > 23 56 S 0.79444420322829 0.43722038078795 0.92803123204287 32.065 > 24 57 S 0.00000000000000 0.44735115158650 0.75000000000000 32.065 > 25 58 S 0.20555579677171 0.43722038078795 0.57196876795713 32.065 > 26 59 S 0.24007655517782 0.31237162294643 0.24967961578898 32.065 > 27 60 S 0.75992344482218 0.68762837705357 0.75032038421102 32.065 > 28 61 S 0.00000000000000 0.92770797287578 0.75000000000000 32.065 > 29 62 S 0.00000000000000 0.55264884841350 0.25000000000000 32.065 > 30 63 S 0.75992344482218 0.31237162294643 0.25032038421102 32.065 > 31 64 S 0.79444420322829 0.56277961921205 0.42803123204287 32.065 > 32 -------------------------------- super cell -------------------------------- Lattice vectors: a 22.286453461735874 0.000000000000000 0.000000000000000 b 0.000000000000000 11.144056839999999 0.000000000000000 c -2.795380553497524 0.000000000000000 15.999622471753527 Atomic positions (fractional): *1 Cs 0.23195368181037 0.81244337506809 0.10742349614291 132.905 > 1 2 Cs 0.73195368181037 0.81244337506809 0.10742349614291 132.905 > 1 *3 Cs 0.10721500092191 0.06204141985933 0.10817323661223 132.905 > 2 4 Cs 0.60721500092191 0.06204141985933 0.10817323661223 132.905 > 2 5 Cs 0.39278499907809 0.93795858014067 0.89182676338777 132.905 > 3 6 Cs 0.89278499907809 0.93795858014067 0.89182676338777 132.905 > 3 7 Cs 0.39278499907809 0.06204141985933 0.39182676338777 132.905 > 4 8 Cs 0.89278499907809 0.06204141985933 0.39182676338777 132.905 > 4 9 Cs 0.26804631818963 0.81244337506809 0.39257650385710 132.905 > 5 10 Cs 0.76804631818963 0.81244337506809 0.39257650385710 132.905 > 5 11 Cs 0.26804631818963 0.18755662493191 0.89257650385709 132.905 > 6 12 Cs 0.76804631818963 0.18755662493191 0.89257650385709 132.905 > 6 13 Cs 0.23195368181037 0.18755662493191 0.60742349614291 132.905 > 7 14 Cs 0.73195368181037 0.18755662493191 0.60742349614291 132.905 > 7 15 Cs 0.10721500092191 0.93795858014067 0.60817323661223 132.905 > 8 16 Cs 0.60721500092191 0.93795858014067 0.60817323661223 132.905 > 8 17 Cs 0.48195368181037 0.31244337506809 0.10742349614291 132.905 > 1 18 Cs 0.98195368181037 0.31244337506809 0.10742349614291 132.905 > 1 19 Cs 0.35721500092191 0.56204141985933 0.10817323661223 132.905 > 2 20 Cs 0.85721500092191 0.56204141985933 0.10817323661223 132.905 > 2 21 Cs 0.14278499907809 0.43795858014067 0.89182676338777 132.905 > 3 22 Cs 0.64278499907809 0.43795858014067 0.89182676338777 132.905 > 3 23 Cs 0.14278499907809 0.56204141985933 0.39182676338777 132.905 > 4 24 Cs 0.64278499907809 0.56204141985933 0.39182676338777 132.905 > 4 25 Cs 0.01804631818963 0.31244337506809 0.39257650385710 132.905 > 5 26 Cs 0.51804631818963 0.31244337506809 0.39257650385710 132.905 > 5 27 Cs 0.01804631818963 0.68755662493191 0.89257650385709 132.905 > 6 28 Cs 0.51804631818963 0.68755662493191 0.89257650385709 132.905 > 6 29 Cs 0.48195368181037 0.68755662493191 0.60742349614291 132.905 > 7 30 Cs 0.98195368181037 0.68755662493191 0.60742349614291 132.905 > 7 31 Cs 0.35721500092191 0.43795858014067 0.60817323661223 132.905 > 8 32 Cs 0.85721500092191 0.43795858014067 0.60817323661223 132.905 > 8 *33 In 0.42723343651412 0.93673963495964 0.16465009128150 114.818 > 9 34 In 0.92723343651412 0.93673963495964 0.16465009128150 114.818 > 9 *35 In 0.19849831251098 0.81171720252621 0.83511904172811 114.818 > 10 36 In 0.69849831251098 0.81171720252621 0.83511904172811 114.818 > 10 37 In 0.07276656348588 0.93673963495964 0.33534990871850 114.818 > 11 38 In 0.57276656348588 0.93673963495964 0.33534990871850 114.818 > 11 39 In 0.30150168748902 0.81171720252621 0.66488095827189 114.818 > 12 40 In 0.80150168748902 0.81171720252621 0.66488095827189 114.818 > 12 41 In 0.07276656348588 0.06326036504036 0.83534990871850 114.818 > 13 42 In 0.57276656348588 0.06326036504036 0.83534990871850 114.818 > 13 43 In 0.42723343651412 0.06326036504036 0.66465009128150 114.818 > 14 44 In 0.92723343651412 0.06326036504036 0.66465009128150 114.818 > 14 45 In 0.19849831251098 0.18828279747379 0.33511904172811 114.818 > 15 46 In 0.69849831251098 0.18828279747379 0.33511904172811 114.818 > 15 47 In 0.30150168748902 0.18828279747379 0.16488095827189 114.818 > 16 48 In 0.80150168748902 0.18828279747379 0.16488095827189 114.818 > 16 49 In 0.17723343651412 0.43673963495964 0.16465009128150 114.818 > 9 50 In 0.67723343651412 0.43673963495964 0.16465009128150 114.818 > 9 51 In 0.44849831251098 0.31171720252621 0.83511904172811 114.818 > 10 52 In 0.94849831251098 0.31171720252621 0.83511904172811 114.818 > 10 53 In 0.32276656348588 0.43673963495964 0.33534990871850 114.818 > 11 54 In 0.82276656348588 0.43673963495964 0.33534990871850 114.818 > 11 55 In 0.05150168748902 0.31171720252621 0.66488095827189 114.818 > 12 56 In 0.55150168748902 0.31171720252621 0.66488095827189 114.818 > 12 57 In 0.32276656348588 0.56326036504036 0.83534990871850 114.818 > 13 58 In 0.82276656348588 0.56326036504036 0.83534990871850 114.818 > 13 59 In 0.17723343651412 0.56326036504036 0.66465009128150 114.818 > 14 60 In 0.67723343651412 0.56326036504036 0.66465009128150 114.818 > 14 61 In 0.44849831251098 0.68828279747379 0.33511904172811 114.818 > 15 62 In 0.94849831251098 0.68828279747379 0.33511904172811 114.818 > 15 63 In 0.05150168748902 0.68828279747379 0.16488095827189 114.818 > 16 64 In 0.55150168748902 0.68828279747379 0.16488095827189 114.818 > 16 *65 S 0.25000000000000 0.57229202712422 0.25000000000000 32.065 > 17 66 S 0.75000000000000 0.57229202712422 0.25000000000000 32.065 > 17 *67 S 0.22771878893645 0.31267135466437 0.07056813991746 32.065 > 18 68 S 0.72771878893645 0.31267135466437 0.07056813991746 32.065 > 18 69 S 0.27228121106355 0.31267135466437 0.42943186008254 32.065 > 19 70 S 0.77228121106355 0.31267135466437 0.42943186008254 32.065 > 19 *71 S 0.37003827758891 0.18762837705357 0.74967961578898 32.065 > 20 72 S 0.87003827758891 0.18762837705357 0.74967961578898 32.065 > 20 73 S 0.22771878893645 0.68732864533563 0.57056813991746 32.065 > 21 74 S 0.72771878893645 0.68732864533563 0.57056813991746 32.065 > 21 *75 S 0.35277789838586 0.06277961921205 0.07196876795713 32.065 > 22 76 S 0.85277789838586 0.06277961921205 0.07196876795713 32.065 > 22 77 S 0.27228121106355 0.68732864533563 0.92943186008254 32.065 > 23 78 S 0.77228121106355 0.68732864533563 0.92943186008254 32.065 > 23 79 S 0.14722210161414 0.93722038078795 0.92803123204287 32.065 > 24 80 S 0.64722210161414 0.93722038078795 0.92803123204287 32.065 > 24 *81 S 0.25000000000000 0.94735115158650 0.75000000000000 32.065 > 25 82 S 0.75000000000000 0.94735115158650 0.75000000000000 32.065 > 25 83 S 0.35277789838586 0.93722038078795 0.57196876795713 32.065 > 26 84 S 0.85277789838586 0.93722038078795 0.57196876795713 32.065 > 26 85 S 0.37003827758891 0.81237162294643 0.24967961578898 32.065 > 27 86 S 0.87003827758891 0.81237162294643 0.24967961578898 32.065 > 27 87 S 0.12996172241109 0.18762837705357 0.75032038421102 32.065 > 28 88 S 0.62996172241109 0.18762837705357 0.75032038421102 32.065 > 28 89 S 0.25000000000000 0.42770797287578 0.75000000000000 32.065 > 29 90 S 0.75000000000000 0.42770797287578 0.75000000000000 32.065 > 29 91 S 0.25000000000000 0.05264884841350 0.25000000000000 32.065 > 30 92 S 0.75000000000000 0.05264884841350 0.25000000000000 32.065 > 30 93 S 0.12996172241109 0.81237162294643 0.25032038421102 32.065 > 31 94 S 0.62996172241109 0.81237162294643 0.25032038421102 32.065 > 31 95 S 0.14722210161414 0.06277961921205 0.42803123204287 32.065 > 32 96 S 0.64722210161414 0.06277961921205 0.42803123204287 32.065 > 32 97 S 0.00000000000000 0.07229202712422 0.25000000000000 32.065 > 17 98 S 0.50000000000000 0.07229202712422 0.25000000000000 32.065 > 17 99 S 0.47771878893645 0.81267135466437 0.07056813991746 32.065 > 18 100 S 0.97771878893645 0.81267135466437 0.07056813991746 32.065 > 18 101 S 0.02228121106355 0.81267135466437 0.42943186008254 32.065 > 19 102 S 0.52228121106355 0.81267135466437 0.42943186008254 32.065 > 19 103 S 0.12003827758891 0.68762837705357 0.74967961578898 32.065 > 20 104 S 0.62003827758891 0.68762837705357 0.74967961578898 32.065 > 20 105 S 0.47771878893645 0.18732864533563 0.57056813991746 32.065 > 21 106 S 0.97771878893645 0.18732864533563 0.57056813991746 32.065 > 21 107 S 0.10277789838586 0.56277961921205 0.07196876795713 32.065 > 22 108 S 0.60277789838586 0.56277961921205 0.07196876795713 32.065 > 22 109 S 0.02228121106355 0.18732864533563 0.92943186008254 32.065 > 23 110 S 0.52228121106355 0.18732864533563 0.92943186008254 32.065 > 23 111 S 0.39722210161414 0.43722038078795 0.92803123204287 32.065 > 24 112 S 0.89722210161414 0.43722038078795 0.92803123204287 32.065 > 24 113 S 0.00000000000000 0.44735115158650 0.75000000000000 32.065 > 25 114 S 0.50000000000000 0.44735115158650 0.75000000000000 32.065 > 25 115 S 0.10277789838586 0.43722038078795 0.57196876795713 32.065 > 26 116 S 0.60277789838586 0.43722038078795 0.57196876795713 32.065 > 26 117 S 0.12003827758891 0.31237162294643 0.24967961578898 32.065 > 27 118 S 0.62003827758891 0.31237162294643 0.24967961578898 32.065 > 27 119 S 0.37996172241109 0.68762837705357 0.75032038421102 32.065 > 28 120 S 0.87996172241109 0.68762837705357 0.75032038421102 32.065 > 28 121 S 0.00000000000000 0.92770797287578 0.75000000000000 32.065 > 29 122 S 0.50000000000000 0.92770797287578 0.75000000000000 32.065 > 29 123 S 0.00000000000000 0.55264884841350 0.25000000000000 32.065 > 30 124 S 0.50000000000000 0.55264884841350 0.25000000000000 32.065 > 30 125 S 0.37996172241109 0.31237162294643 0.25032038421102 32.065 > 31 126 S 0.87996172241109 0.31237162294643 0.25032038421102 32.065 > 31 127 S 0.39722210161414 0.56277961921205 0.42803123204287 32.065 > 32 128 S 0.89722210161414 0.56277961921205 0.42803123204287 32.065 > 32 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.6303532 0.0000000 -0.0046194 0.0000000 4.6296259 0.0000000 -0.0046197 0.0000000 4.3466727 -------------------------- Born effective charges -------------------------- 1 Cs 1.3404810 0.0489562 -0.0002823 0.0485960 1.3417411 0.0012423 -0.0000970 -0.0026743 1.6114878 2 Cs 1.2235799 0.1824216 0.0011669 0.1824327 1.2240147 0.0003031 -0.0006584 -0.0007986 1.5695474 3 Cs 1.2235799 0.1824216 0.0011669 0.1824327 1.2240147 0.0003031 -0.0006584 -0.0007986 1.5695474 4 Cs 1.2235799 -0.1824216 0.0011669 -0.1824327 1.2240147 -0.0003031 -0.0006584 0.0007986 1.5695474 5 Cs 1.3404810 -0.0489562 -0.0002823 -0.0485960 1.3417411 -0.0012423 -0.0000970 0.0026743 1.6114878 6 Cs 1.3404810 0.0489562 -0.0002823 0.0485960 1.3417411 0.0012423 -0.0000970 -0.0026743 1.6114878 7 Cs 1.3404810 -0.0489562 -0.0002823 -0.0485960 1.3417411 -0.0012423 -0.0000970 0.0026743 1.6114878 8 Cs 1.2235799 -0.1824216 0.0011669 -0.1824327 1.2240147 -0.0003031 -0.0006584 0.0007986 1.5695474 9 In 2.6727736 -0.2835130 0.2942439 -0.2832194 2.6733388 -0.2978528 -0.0680386 0.0668583 2.0284463 10 In 2.6619141 -0.2730201 -0.2988919 -0.2738352 2.6608420 0.2960574 0.0658823 -0.0680402 2.0288748 11 In 2.6727736 0.2835130 0.2942439 0.2832194 2.6733388 0.2978528 -0.0680386 -0.0668583 2.0284463 12 In 2.6619141 0.2730201 -0.2988919 0.2738352 2.6608420 -0.2960574 0.0658823 0.0680402 2.0288748 13 In 2.6727736 -0.2835130 0.2942439 -0.2832194 2.6733388 -0.2978528 -0.0680386 0.0668583 2.0284463 14 In 2.6727736 0.2835130 0.2942439 0.2832194 2.6733388 0.2978528 -0.0680386 -0.0668583 2.0284463 15 In 2.6619141 0.2730201 -0.2988919 0.2738352 2.6608420 -0.2960574 0.0658823 0.0680402 2.0288748 16 In 2.6619141 -0.2730201 -0.2988919 -0.2738352 2.6608420 0.2960574 0.0658823 -0.0680402 2.0288748 17 S -1.9180622 -0.0000000 -0.6051260 0.0000000 -1.8978223 -0.0000000 -0.2993485 0.0000000 -1.7045047 18 S -1.9255022 0.7096462 0.0096676 0.7107255 -1.9261973 -0.0069913 0.0114680 -0.0058664 -1.9156061 19 S -1.9255022 -0.7096462 0.0096676 -0.7107255 -1.9261973 0.0069913 0.0114680 0.0058664 -1.9156061 20 S -1.8952541 -0.0008152 -0.0002610 -0.0015113 -1.9170568 -0.6060771 -0.0001490 -0.2970794 -1.7007967 21 S -1.9255022 -0.7096462 0.0096676 -0.7107255 -1.9261973 0.0069913 0.0114680 0.0058664 -1.9156061 22 S -2.1612816 0.8933981 -0.0062787 0.8926533 -2.1613445 0.0085434 -0.0074107 0.0113335 -1.9206963 23 S -1.9255022 0.7096462 0.0096676 0.7107255 -1.9261973 -0.0069913 0.0114680 -0.0058664 -1.9156061 24 S -2.1612816 0.8933981 -0.0062787 0.8926533 -2.1613445 0.0085434 -0.0074107 0.0113335 -1.9206963 25 S -1.9153590 -0.0000000 0.6063968 0.0000000 -1.8928539 -0.0000000 0.2973551 0.0000000 -1.6980098 26 S -2.1612816 -0.8933981 -0.0062787 -0.8926533 -2.1613445 -0.0085434 -0.0074107 -0.0113335 -1.9206963 27 S -1.8952541 0.0008152 -0.0002610 0.0015113 -1.9170568 0.6060771 -0.0001490 0.2970794 -1.7007967 28 S -1.8952541 0.0008152 -0.0002610 0.0015113 -1.9170568 0.6060771 -0.0001490 0.2970794 -1.7007967 29 S -1.9180622 -0.0000000 -0.6051260 0.0000000 -1.8978223 -0.0000000 -0.2993485 0.0000000 -1.7045047 30 S -1.9153590 -0.0000000 0.6063968 0.0000000 -1.8928539 -0.0000000 0.2973551 0.0000000 -1.6980098 31 S -1.8952541 -0.0008152 -0.0002610 -0.0015113 -1.9170568 -0.6060771 -0.0001490 -0.2970794 -1.7007967 32 S -2.1612816 -0.8933981 -0.0062787 -0.8926533 -2.1613445 -0.0085434 -0.0074107 -0.0113335 -1.9206963 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 384/384 Permutation basis: 21984/21984 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4756 Number of blocks in projector: 4756 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: 1032 Use submatrix version of eigh solver. (1) Block: 500 / 1032 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 235 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 1032 / 1032 (2) Block: 250 / 532 (2) 237 eigenvectors found. (2) Block: 532 / 532 (2) 271 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 519 eigenvectors found. (1) Complementary block size: 30 (1) Compute compressed projector. (1) Use standard solver. (1) 13 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1016 Use submatrix version of eigh solver. (1) Block: 500 / 1016 (2) Block: 250 / 500 (2) 237 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 27 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 1016 / 1016 (2) Block: 250 / 516 (2) 236 eigenvectors found. (2) Block: 516 / 516 (2) 258 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 502 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1016 Use submatrix version of eigh solver. (1) Block: 500 / 1016 (2) Block: 250 / 500 (2) 237 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 27 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 1016 / 1016 (2) Block: 250 / 516 (2) 236 eigenvectors found. (2) Block: 516 / 516 (2) 258 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 502 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 564 Use submatrix version of eigh solver. (1) Block: 564 / 564 (2) Block: 250 / 564 (2) 241 eigenvectors found. (2) Block: 500 / 564 (2) 241 eigenvectors found. (2) Block: 564 / 564 (2) 57 eigenvectors found. (2) Complementary block size: 25 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 555 eigenvectors found. (1) Complementary block size: 8 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 564 Use submatrix version of eigh solver. (1) Block: 564 / 564 (2) Block: 250 / 564 (2) 241 eigenvectors found. (2) Block: 500 / 564 (2) 241 eigenvectors found. (2) Block: 564 / 564 (2) 57 eigenvectors found. (2) Complementary block size: 25 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 555 eigenvectors found. (1) Complementary block size: 8 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 564 Use submatrix version of eigh solver. (1) Block: 564 / 564 (2) Block: 250 / 564 (2) 241 eigenvectors found. (2) Block: 500 / 564 (2) 241 eigenvectors found. (2) Block: 564 / 564 (2) 56 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 555 eigenvectors found. (1) Complementary block size: 8 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. Tree of FC basis block matrices: - (4756, 4684), data: False |-- (564, 555), data: False |-- (564, 555), data: False |-- (564, 17), data: (564, 26) @ (26, 17) |-- (64, 56), data: True |-- (250, 241), data: True |-- (250, 241), data: True |-- (564, 555), data: False |-- (564, 555), data: False |-- (564, 16), data: (564, 25) @ (25, 16) |-- (64, 57), data: True |-- (250, 241), data: True |-- (250, 241), data: True |-- (564, 555), data: False |-- (564, 555), data: False |-- (564, 16), data: (564, 25) @ (25, 16) |-- (64, 57), data: True |-- (250, 241), data: True |-- (250, 241), data: True |-- (1016, 1002), data: False |-- (1016, 14), data: (1016, 28) @ (28, 14) |-- (516, 502), data: False |-- (516, 8), data: (516, 22) @ (22, 8) |-- (266, 258), data: True |-- (250, 236), data: True |-- (500, 486), data: False |-- (500, 13), data: (500, 27) @ (27, 13) |-- (250, 236), data: True |-- (250, 237), data: True |-- (1016, 1002), data: False |-- (1016, 14), data: (1016, 28) @ (28, 14) |-- (516, 502), data: False |-- (516, 8), data: (516, 22) @ (22, 8) |-- (266, 258), data: True |-- (250, 236), data: True |-- (500, 486), data: False |-- (500, 13), data: (500, 27) @ (27, 13) |-- (250, 236), data: True |-- (250, 237), data: True |-- (1032, 1015), data: False |-- (1032, 13), data: (1032, 30) @ (30, 13) |-- (532, 519), data: False |-- (532, 11), data: (532, 24) @ (24, 11) |-- (282, 271), data: True |-- (250, 237), data: True |-- (500, 483), data: False |-- (500, 15), data: (500, 32) @ (32, 15) |-- (250, 235), data: True |-- (250, 233), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 960 - Time: 1.319 Solver_block: 200 / 960 - Time: 1.207 Solver_block: 300 / 960 - Time: 1.207 Solver_block: 400 / 960 - Time: 1.216 Solver_block: 500 / 960 - Time: 1.217 Solver_block: 600 / 960 - Time: 1.232 Solver_block: 700 / 960 - Time: 1.214 Solver_block: 800 / 960 - Time: 1.222 Solver_block: 900 / 960 - Time: 1.217 Solver_block: 960 / 960 - Time: 0.798 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 12.172 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 384/384 Permutation basis: 21984/21984 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4756 Number of blocks in projector: 4756 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: 1032 Use submatrix version of eigh solver. (1) Block: 500 / 1032 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 235 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 1032 / 1032 (2) Block: 250 / 532 (2) 237 eigenvectors found. (2) Block: 532 / 532 (2) 271 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 519 eigenvectors found. (1) Complementary block size: 30 (1) Compute compressed projector. (1) Use standard solver. (1) 13 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1016 Use submatrix version of eigh solver. (1) Block: 500 / 1016 (2) Block: 250 / 500 (2) 237 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 27 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 1016 / 1016 (2) Block: 250 / 516 (2) 236 eigenvectors found. (2) Block: 516 / 516 (2) 258 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 502 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1016 Use submatrix version of eigh solver. (1) Block: 500 / 1016 (2) Block: 250 / 500 (2) 237 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 27 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 1016 / 1016 (2) Block: 250 / 516 (2) 236 eigenvectors found. (2) Block: 516 / 516 (2) 258 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 502 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 564 Use submatrix version of eigh solver. (1) Block: 564 / 564 (2) Block: 250 / 564 (2) 241 eigenvectors found. (2) Block: 500 / 564 (2) 241 eigenvectors found. (2) Block: 564 / 564 (2) 57 eigenvectors found. (2) Complementary block size: 25 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 555 eigenvectors found. (1) Complementary block size: 8 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 564 Use submatrix version of eigh solver. (1) Block: 564 / 564 (2) Block: 250 / 564 (2) 241 eigenvectors found. (2) Block: 500 / 564 (2) 241 eigenvectors found. (2) Block: 564 / 564 (2) 57 eigenvectors found. (2) Complementary block size: 25 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 555 eigenvectors found. (1) Complementary block size: 8 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 564 Use submatrix version of eigh solver. (1) Block: 564 / 564 (2) Block: 250 / 564 (2) 241 eigenvectors found. (2) Block: 500 / 564 (2) 241 eigenvectors found. (2) Block: 564 / 564 (2) 56 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 555 eigenvectors found. (1) Complementary block size: 8 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. Tree of FC basis block matrices: - (4756, 4684), data: False |-- (564, 555), data: False |-- (564, 555), data: False |-- (564, 17), data: (564, 26) @ (26, 17) |-- (64, 56), data: True |-- (250, 241), data: True |-- (250, 241), data: True |-- (564, 555), data: False |-- (564, 555), data: False |-- (564, 16), data: (564, 25) @ (25, 16) |-- (64, 57), data: True |-- (250, 241), data: True |-- (250, 241), data: True |-- (564, 555), data: False |-- (564, 555), data: False |-- (564, 16), data: (564, 25) @ (25, 16) |-- (64, 57), data: True |-- (250, 241), data: True |-- (250, 241), data: True |-- (1016, 1002), data: False |-- (1016, 14), data: (1016, 28) @ (28, 14) |-- (516, 502), data: False |-- (516, 8), data: (516, 22) @ (22, 8) |-- (266, 258), data: True |-- (250, 236), data: True |-- (500, 486), data: False |-- (500, 13), data: (500, 27) @ (27, 13) |-- (250, 236), data: True |-- (250, 237), data: True |-- (1016, 1002), data: False |-- (1016, 14), data: (1016, 28) @ (28, 14) |-- (516, 502), data: False |-- (516, 8), data: (516, 22) @ (22, 8) |-- (266, 258), data: True |-- (250, 236), data: True |-- (500, 486), data: False |-- (500, 13), data: (500, 27) @ (27, 13) |-- (250, 236), data: True |-- (250, 237), data: True |-- (1032, 1015), data: False |-- (1032, 13), data: (1032, 30) @ (30, 13) |-- (532, 519), data: False |-- (532, 11), data: (532, 24) @ (24, 11) |-- (282, 271), data: True |-- (250, 237), data: True |-- (500, 483), data: False |-- (500, 15), data: (500, 32) @ (32, 15) |-- (250, 235), data: True |-- (250, 233), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 15:03:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 15:03:09]------------------------- 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 1 1] Primitive matrix: [ 0.5 0.5 -0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: C2/c (15) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.571613365433969 -5.572028420000000 0.000000000000000 b 5.571613365433969 5.572028420000000 0.000000000000000 c -2.795380553497524 0.000000000000000 15.999622471753527 Atomic positions (fractional): 1 Cs 0.65146398855266 0.27635073868884 0.10742349614291 132.905 2 Cs 0.15238858198449 0.27647142170315 0.10817323661223 132.905 3 Cs 0.84761141801551 0.72352857829685 0.89182676338777 132.905 4 Cs 0.72352857829685 0.84761141801551 0.39182676338777 132.905 5 Cs 0.72364926131116 0.34853601144734 0.39257650385710 132.905 6 Cs 0.34853601144734 0.72364926131116 0.89257650385709 132.905 7 Cs 0.27635073868884 0.65146398855266 0.60742349614291 132.905 8 Cs 0.27647142170315 0.15238858198449 0.60817323661223 132.905 9 In 0.91772723806860 0.79120650798789 0.16465009128150 114.818 10 In 0.58527942249575 0.20871382754817 0.83511904172811 114.818 11 In 0.20879349201211 0.08227276193140 0.33534990871850 114.818 12 In 0.79128617245183 0.41472057750425 0.66488095827189 114.818 13 In 0.08227276193140 0.20879349201211 0.83534990871850 114.818 14 In 0.79120650798789 0.91772723806860 0.66465009128150 114.818 15 In 0.20871382754817 0.58527942249575 0.33511904172811 114.818 16 In 0.41472057750425 0.79128617245183 0.16488095827189 114.818 17 S 0.92770797287578 0.07229202712422 0.25000000000000 32.065 18 S 0.14276622320854 0.76810893253728 0.07056813991746 32.065 19 S 0.23189106746272 0.85723377679146 0.42943186008254 32.065 20 S 0.55244817812425 0.92770493223138 0.74967961578898 32.065 21 S 0.76810893253728 0.14276622320854 0.57056813991746 32.065 22 S 0.64277617755967 0.76833541598376 0.07196876795713 32.065 23 S 0.85723377679146 0.23189106746272 0.92943186008254 32.065 24 S 0.35722382244033 0.23166458401624 0.92803123204287 32.065 25 S 0.55264884841350 0.44735115158650 0.75000000000000 32.065 26 S 0.76833541598376 0.64277617755967 0.57196876795713 32.065 27 S 0.92770493223138 0.55244817812425 0.24967961578898 32.065 28 S 0.07229506776862 0.44755182187575 0.75032038421102 32.065 29 S 0.07229202712422 0.92770797287578 0.75000000000000 32.065 30 S 0.44735115158650 0.55264884841350 0.25000000000000 32.065 31 S 0.44755182187575 0.07229506776862 0.25032038421102 32.065 32 S 0.23166458401624 0.35722382244033 0.42803123204287 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 22.286453461735874 0.000000000000000 0.000000000000000 b 0.000000000000000 11.144056839999999 0.000000000000000 c -2.795380553497524 0.000000000000000 15.999622471753527 Atomic positions (fractional): 1 Cs 0.23195368181037 0.81244337506809 0.10742349614291 132.905 > 1 2 Cs 0.73195368181037 0.81244337506809 0.10742349614291 132.905 > 1 3 Cs 0.10721500092191 0.06204141985933 0.10817323661223 132.905 > 3 4 Cs 0.60721500092191 0.06204141985933 0.10817323661223 132.905 > 3 5 Cs 0.39278499907809 0.93795858014067 0.89182676338777 132.905 > 5 6 Cs 0.89278499907809 0.93795858014067 0.89182676338777 132.905 > 5 7 Cs 0.39278499907809 0.06204141985933 0.39182676338777 132.905 > 7 8 Cs 0.89278499907809 0.06204141985933 0.39182676338777 132.905 > 7 9 Cs 0.26804631818963 0.81244337506809 0.39257650385710 132.905 > 9 10 Cs 0.76804631818963 0.81244337506809 0.39257650385710 132.905 > 9 11 Cs 0.26804631818963 0.18755662493191 0.89257650385709 132.905 > 11 12 Cs 0.76804631818963 0.18755662493191 0.89257650385709 132.905 > 11 13 Cs 0.23195368181037 0.18755662493191 0.60742349614291 132.905 > 13 14 Cs 0.73195368181037 0.18755662493191 0.60742349614291 132.905 > 13 15 Cs 0.10721500092191 0.93795858014067 0.60817323661223 132.905 > 15 16 Cs 0.60721500092191 0.93795858014067 0.60817323661223 132.905 > 15 17 Cs 0.48195368181037 0.31244337506809 0.10742349614291 132.905 > 1 18 Cs 0.98195368181037 0.31244337506809 0.10742349614291 132.905 > 1 19 Cs 0.35721500092191 0.56204141985933 0.10817323661223 132.905 > 3 20 Cs 0.85721500092191 0.56204141985933 0.10817323661223 132.905 > 3 21 Cs 0.14278499907809 0.43795858014067 0.89182676338777 132.905 > 5 22 Cs 0.64278499907809 0.43795858014067 0.89182676338777 132.905 > 5 23 Cs 0.14278499907809 0.56204141985933 0.39182676338777 132.905 > 7 24 Cs 0.64278499907809 0.56204141985933 0.39182676338777 132.905 > 7 25 Cs 0.01804631818963 0.31244337506809 0.39257650385710 132.905 > 9 26 Cs 0.51804631818963 0.31244337506809 0.39257650385710 132.905 > 9 27 Cs 0.01804631818963 0.68755662493191 0.89257650385709 132.905 > 11 28 Cs 0.51804631818963 0.68755662493191 0.89257650385709 132.905 > 11 29 Cs 0.48195368181037 0.68755662493191 0.60742349614291 132.905 > 13 30 Cs 0.98195368181037 0.68755662493191 0.60742349614291 132.905 > 13 31 Cs 0.35721500092191 0.43795858014067 0.60817323661223 132.905 > 15 32 Cs 0.85721500092191 0.43795858014067 0.60817323661223 132.905 > 15 33 In 0.42723343651412 0.93673963495964 0.16465009128150 114.818 > 33 34 In 0.92723343651412 0.93673963495964 0.16465009128150 114.818 > 33 35 In 0.19849831251098 0.81171720252621 0.83511904172811 114.818 > 35 36 In 0.69849831251098 0.81171720252621 0.83511904172811 114.818 > 35 37 In 0.07276656348588 0.93673963495964 0.33534990871850 114.818 > 37 38 In 0.57276656348588 0.93673963495964 0.33534990871850 114.818 > 37 39 In 0.30150168748902 0.81171720252621 0.66488095827189 114.818 > 39 40 In 0.80150168748902 0.81171720252621 0.66488095827189 114.818 > 39 41 In 0.07276656348588 0.06326036504036 0.83534990871850 114.818 > 41 42 In 0.57276656348588 0.06326036504036 0.83534990871850 114.818 > 41 43 In 0.42723343651412 0.06326036504036 0.66465009128150 114.818 > 43 44 In 0.92723343651412 0.06326036504036 0.66465009128150 114.818 > 43 45 In 0.19849831251098 0.18828279747379 0.33511904172811 114.818 > 45 46 In 0.69849831251098 0.18828279747379 0.33511904172811 114.818 > 45 47 In 0.30150168748902 0.18828279747379 0.16488095827189 114.818 > 47 48 In 0.80150168748902 0.18828279747379 0.16488095827189 114.818 > 47 49 In 0.17723343651412 0.43673963495964 0.16465009128150 114.818 > 33 50 In 0.67723343651412 0.43673963495964 0.16465009128150 114.818 > 33 51 In 0.44849831251098 0.31171720252621 0.83511904172811 114.818 > 35 52 In 0.94849831251098 0.31171720252621 0.83511904172811 114.818 > 35 53 In 0.32276656348588 0.43673963495964 0.33534990871850 114.818 > 37 54 In 0.82276656348588 0.43673963495964 0.33534990871850 114.818 > 37 55 In 0.05150168748902 0.31171720252621 0.66488095827189 114.818 > 39 56 In 0.55150168748902 0.31171720252621 0.66488095827189 114.818 > 39 57 In 0.32276656348588 0.56326036504036 0.83534990871850 114.818 > 41 58 In 0.82276656348588 0.56326036504036 0.83534990871850 114.818 > 41 59 In 0.17723343651412 0.56326036504036 0.66465009128150 114.818 > 43 60 In 0.67723343651412 0.56326036504036 0.66465009128150 114.818 > 43 61 In 0.44849831251098 0.68828279747379 0.33511904172811 114.818 > 45 62 In 0.94849831251098 0.68828279747379 0.33511904172811 114.818 > 45 63 In 0.05150168748902 0.68828279747379 0.16488095827189 114.818 > 47 64 In 0.55150168748902 0.68828279747379 0.16488095827189 114.818 > 47 65 S 0.25000000000000 0.57229202712422 0.25000000000000 32.065 > 65 66 S 0.75000000000000 0.57229202712422 0.25000000000000 32.065 > 65 67 S 0.22771878893645 0.31267135466437 0.07056813991746 32.065 > 67 68 S 0.72771878893645 0.31267135466437 0.07056813991746 32.065 > 67 69 S 0.27228121106355 0.31267135466437 0.42943186008254 32.065 > 69 70 S 0.77228121106355 0.31267135466437 0.42943186008254 32.065 > 69 71 S 0.37003827758891 0.18762837705357 0.74967961578898 32.065 > 71 72 S 0.87003827758891 0.18762837705357 0.74967961578898 32.065 > 71 73 S 0.22771878893645 0.68732864533563 0.57056813991746 32.065 > 73 74 S 0.72771878893645 0.68732864533563 0.57056813991746 32.065 > 73 75 S 0.35277789838586 0.06277961921205 0.07196876795713 32.065 > 75 76 S 0.85277789838586 0.06277961921205 0.07196876795713 32.065 > 75 77 S 0.27228121106355 0.68732864533563 0.92943186008254 32.065 > 77 78 S 0.77228121106355 0.68732864533563 0.92943186008254 32.065 > 77 79 S 0.14722210161414 0.93722038078795 0.92803123204287 32.065 > 79 80 S 0.64722210161414 0.93722038078795 0.92803123204287 32.065 > 79 81 S 0.25000000000000 0.94735115158650 0.75000000000000 32.065 > 81 82 S 0.75000000000000 0.94735115158650 0.75000000000000 32.065 > 81 83 S 0.35277789838586 0.93722038078795 0.57196876795713 32.065 > 83 84 S 0.85277789838586 0.93722038078795 0.57196876795713 32.065 > 83 85 S 0.37003827758891 0.81237162294643 0.24967961578898 32.065 > 85 86 S 0.87003827758891 0.81237162294643 0.24967961578898 32.065 > 85 87 S 0.12996172241109 0.18762837705357 0.75032038421102 32.065 > 87 88 S 0.62996172241109 0.18762837705357 0.75032038421102 32.065 > 87 89 S 0.25000000000000 0.42770797287578 0.75000000000000 32.065 > 89 90 S 0.75000000000000 0.42770797287578 0.75000000000000 32.065 > 89 91 S 0.25000000000000 0.05264884841350 0.25000000000000 32.065 > 91 92 S 0.75000000000000 0.05264884841350 0.25000000000000 32.065 > 91 93 S 0.12996172241109 0.81237162294643 0.25032038421102 32.065 > 93 94 S 0.62996172241109 0.81237162294643 0.25032038421102 32.065 > 93 95 S 0.14722210161414 0.06277961921205 0.42803123204287 32.065 > 95 96 S 0.64722210161414 0.06277961921205 0.42803123204287 32.065 > 95 97 S 0.00000000000000 0.07229202712422 0.25000000000000 32.065 > 65 98 S 0.50000000000000 0.07229202712422 0.25000000000000 32.065 > 65 99 S 0.47771878893645 0.81267135466437 0.07056813991746 32.065 > 67 100 S 0.97771878893645 0.81267135466437 0.07056813991746 32.065 > 67 101 S 0.02228121106355 0.81267135466437 0.42943186008254 32.065 > 69 102 S 0.52228121106355 0.81267135466437 0.42943186008254 32.065 > 69 103 S 0.12003827758891 0.68762837705357 0.74967961578898 32.065 > 71 104 S 0.62003827758891 0.68762837705357 0.74967961578898 32.065 > 71 105 S 0.47771878893645 0.18732864533563 0.57056813991746 32.065 > 73 106 S 0.97771878893645 0.18732864533563 0.57056813991746 32.065 > 73 107 S 0.10277789838586 0.56277961921205 0.07196876795713 32.065 > 75 108 S 0.60277789838586 0.56277961921205 0.07196876795713 32.065 > 75 109 S 0.02228121106355 0.18732864533563 0.92943186008254 32.065 > 77 110 S 0.52228121106355 0.18732864533563 0.92943186008254 32.065 > 77 111 S 0.39722210161414 0.43722038078795 0.92803123204287 32.065 > 79 112 S 0.89722210161414 0.43722038078795 0.92803123204287 32.065 > 79 113 S 0.00000000000000 0.44735115158650 0.75000000000000 32.065 > 81 114 S 0.50000000000000 0.44735115158650 0.75000000000000 32.065 > 81 115 S 0.10277789838586 0.43722038078795 0.57196876795713 32.065 > 83 116 S 0.60277789838586 0.43722038078795 0.57196876795713 32.065 > 83 117 S 0.12003827758891 0.31237162294643 0.24967961578898 32.065 > 85 118 S 0.62003827758891 0.31237162294643 0.24967961578898 32.065 > 85 119 S 0.37996172241109 0.68762837705357 0.75032038421102 32.065 > 87 120 S 0.87996172241109 0.68762837705357 0.75032038421102 32.065 > 87 121 S 0.00000000000000 0.92770797287578 0.75000000000000 32.065 > 89 122 S 0.50000000000000 0.92770797287578 0.75000000000000 32.065 > 89 123 S 0.00000000000000 0.55264884841350 0.25000000000000 32.065 > 91 124 S 0.50000000000000 0.55264884841350 0.25000000000000 32.065 > 91 125 S 0.37996172241109 0.31237162294643 0.25032038421102 32.065 > 93 126 S 0.87996172241109 0.31237162294643 0.25032038421102 32.065 > 93 127 S 0.39722210161414 0.56277961921205 0.42803123204287 32.065 > 95 128 S 0.89722210161414 0.56277961921205 0.42803123204287 32.065 > 95 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.6303532 0.0000000 -0.0046194 0.0000000 4.6296259 0.0000000 -0.0046197 0.0000000 4.3466727 -------------------------- Born effective charges -------------------------- 1 Cs 1.3404810 0.0489562 -0.0002823 0.0485960 1.3417411 0.0012423 -0.0000970 -0.0026743 1.6114878 2 Cs 1.2235799 0.1824216 0.0011669 0.1824327 1.2240147 0.0003031 -0.0006584 -0.0007986 1.5695474 3 Cs 1.2235799 0.1824216 0.0011669 0.1824327 1.2240147 0.0003031 -0.0006584 -0.0007986 1.5695474 4 Cs 1.2235799 -0.1824216 0.0011669 -0.1824327 1.2240147 -0.0003031 -0.0006584 0.0007986 1.5695474 5 Cs 1.3404810 -0.0489562 -0.0002823 -0.0485960 1.3417411 -0.0012423 -0.0000970 0.0026743 1.6114878 6 Cs 1.3404810 0.0489562 -0.0002823 0.0485960 1.3417411 0.0012423 -0.0000970 -0.0026743 1.6114878 7 Cs 1.3404810 -0.0489562 -0.0002823 -0.0485960 1.3417411 -0.0012423 -0.0000970 0.0026743 1.6114878 8 Cs 1.2235799 -0.1824216 0.0011669 -0.1824327 1.2240147 -0.0003031 -0.0006584 0.0007986 1.5695474 9 In 2.6727736 -0.2835130 0.2942439 -0.2832194 2.6733388 -0.2978528 -0.0680386 0.0668583 2.0284463 10 In 2.6619141 -0.2730201 -0.2988919 -0.2738352 2.6608420 0.2960574 0.0658823 -0.0680402 2.0288748 11 In 2.6727736 0.2835130 0.2942439 0.2832194 2.6733388 0.2978528 -0.0680386 -0.0668583 2.0284463 12 In 2.6619141 0.2730201 -0.2988919 0.2738352 2.6608420 -0.2960574 0.0658823 0.0680402 2.0288748 13 In 2.6727736 -0.2835130 0.2942439 -0.2832194 2.6733388 -0.2978528 -0.0680386 0.0668583 2.0284463 14 In 2.6727736 0.2835130 0.2942439 0.2832194 2.6733388 0.2978528 -0.0680386 -0.0668583 2.0284463 15 In 2.6619141 0.2730201 -0.2988919 0.2738352 2.6608420 -0.2960574 0.0658823 0.0680402 2.0288748 16 In 2.6619141 -0.2730201 -0.2988919 -0.2738352 2.6608420 0.2960574 0.0658823 -0.0680402 2.0288748 17 S -1.9180622 -0.0000000 -0.6051260 0.0000000 -1.8978223 -0.0000000 -0.2993485 0.0000000 -1.7045047 18 S -1.9255022 0.7096462 0.0096676 0.7107255 -1.9261973 -0.0069913 0.0114680 -0.0058664 -1.9156061 19 S -1.9255022 -0.7096462 0.0096676 -0.7107255 -1.9261973 0.0069913 0.0114680 0.0058664 -1.9156061 20 S -1.8952541 -0.0008152 -0.0002610 -0.0015113 -1.9170568 -0.6060771 -0.0001490 -0.2970794 -1.7007967 21 S -1.9255022 -0.7096462 0.0096676 -0.7107255 -1.9261973 0.0069913 0.0114680 0.0058664 -1.9156061 22 S -2.1612816 0.8933981 -0.0062787 0.8926533 -2.1613445 0.0085434 -0.0074107 0.0113335 -1.9206963 23 S -1.9255022 0.7096462 0.0096676 0.7107255 -1.9261973 -0.0069913 0.0114680 -0.0058664 -1.9156061 24 S -2.1612816 0.8933981 -0.0062787 0.8926533 -2.1613445 0.0085434 -0.0074107 0.0113335 -1.9206963 25 S -1.9153590 -0.0000000 0.6063968 0.0000000 -1.8928539 -0.0000000 0.2973551 0.0000000 -1.6980098 26 S -2.1612816 -0.8933981 -0.0062787 -0.8926533 -2.1613445 -0.0085434 -0.0074107 -0.0113335 -1.9206963 27 S -1.8952541 0.0008152 -0.0002610 0.0015113 -1.9170568 0.6060771 -0.0001490 0.2970794 -1.7007967 28 S -1.8952541 0.0008152 -0.0002610 0.0015113 -1.9170568 0.6060771 -0.0001490 0.2970794 -1.7007967 29 S -1.9180622 -0.0000000 -0.6051260 0.0000000 -1.8978223 -0.0000000 -0.2993485 0.0000000 -1.7045047 30 S -1.9153590 -0.0000000 0.6063968 0.0000000 -1.8928539 -0.0000000 0.2973551 0.0000000 -1.6980098 31 S -1.8952541 -0.0008152 -0.0002610 -0.0015113 -1.9170568 -0.6060771 -0.0001490 -0.2970794 -1.7007967 32 S -2.1612816 -0.8933981 -0.0062787 -0.8926533 -2.1613445 -0.0085434 -0.0074107 -0.0113335 -1.9206963 ---------------------------------------------------------------------------- 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] [-0.0017 0.0000 0.0099] [ 0.0017 0.0000 -0.0099] Computing fc3[ 3, 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] [-0.0017 0.0000 0.0099] [ 0.0017 0.0000 -0.0099] 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] [-0.0017 0.0000 0.0099] [ 0.0017 0.0000 -0.0099] Computing fc3[ 35, 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] [-0.0017 0.0000 0.0099] [ 0.0017 0.0000 -0.0099] 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] [-0.0017 0.0000 0.0099] [ 0.0017 0.0000 -0.0099] Computing fc3[ 67, 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] [-0.0017 0.0000 0.0099] [ 0.0017 0.0000 -0.0099] Computing fc3[ 71, 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] [-0.0017 0.0000 0.0099] [ 0.0017 0.0000 -0.0099] Computing fc3[ 75, 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] [-0.0017 0.0000 0.0099] [ 0.0017 0.0000 -0.0099] Computing fc3[ 81, 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] [-0.0017 0.0000 0.0099] [ 0.0017 0.0000 -0.0099] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zx) -0.00000000 (zx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 15:03:48]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 15:03:48]------------------------- 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 1 1] Primitive matrix: [ 0.5 0.5 -0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: C2/c (15) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.571613365433969 -5.572028420000000 0.000000000000000 b 5.571613365433969 5.572028420000000 0.000000000000000 c -2.795380553497524 0.000000000000000 15.999622471753527 Atomic positions (fractional): 1 Cs 0.65146398855266 0.27635073868884 0.10742349614291 132.905 2 Cs 0.15238858198449 0.27647142170315 0.10817323661223 132.905 3 Cs 0.84761141801551 0.72352857829685 0.89182676338777 132.905 4 Cs 0.72352857829685 0.84761141801551 0.39182676338777 132.905 5 Cs 0.72364926131116 0.34853601144734 0.39257650385710 132.905 6 Cs 0.34853601144734 0.72364926131116 0.89257650385709 132.905 7 Cs 0.27635073868884 0.65146398855266 0.60742349614291 132.905 8 Cs 0.27647142170315 0.15238858198449 0.60817323661223 132.905 9 In 0.91772723806860 0.79120650798789 0.16465009128150 114.818 10 In 0.58527942249575 0.20871382754817 0.83511904172811 114.818 11 In 0.20879349201211 0.08227276193140 0.33534990871850 114.818 12 In 0.79128617245183 0.41472057750425 0.66488095827189 114.818 13 In 0.08227276193140 0.20879349201211 0.83534990871850 114.818 14 In 0.79120650798789 0.91772723806860 0.66465009128150 114.818 15 In 0.20871382754817 0.58527942249575 0.33511904172811 114.818 16 In 0.41472057750425 0.79128617245183 0.16488095827189 114.818 17 S 0.92770797287578 0.07229202712422 0.25000000000000 32.065 18 S 0.14276622320854 0.76810893253728 0.07056813991746 32.065 19 S 0.23189106746272 0.85723377679146 0.42943186008254 32.065 20 S 0.55244817812425 0.92770493223138 0.74967961578898 32.065 21 S 0.76810893253728 0.14276622320854 0.57056813991746 32.065 22 S 0.64277617755967 0.76833541598376 0.07196876795713 32.065 23 S 0.85723377679146 0.23189106746272 0.92943186008254 32.065 24 S 0.35722382244033 0.23166458401624 0.92803123204287 32.065 25 S 0.55264884841350 0.44735115158650 0.75000000000000 32.065 26 S 0.76833541598376 0.64277617755967 0.57196876795713 32.065 27 S 0.92770493223138 0.55244817812425 0.24967961578898 32.065 28 S 0.07229506776862 0.44755182187575 0.75032038421102 32.065 29 S 0.07229202712422 0.92770797287578 0.75000000000000 32.065 30 S 0.44735115158650 0.55264884841350 0.25000000000000 32.065 31 S 0.44755182187575 0.07229506776862 0.25032038421102 32.065 32 S 0.23166458401624 0.35722382244033 0.42803123204287 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 22.286453461735874 0.000000000000000 0.000000000000000 b 0.000000000000000 11.144056839999999 0.000000000000000 c -2.795380553497524 0.000000000000000 15.999622471753527 Atomic positions (fractional): 1 Cs 0.23195368181037 0.81244337506809 0.10742349614291 132.905 > 1 2 Cs 0.73195368181037 0.81244337506809 0.10742349614291 132.905 > 1 3 Cs 0.10721500092191 0.06204141985933 0.10817323661223 132.905 > 3 4 Cs 0.60721500092191 0.06204141985933 0.10817323661223 132.905 > 3 5 Cs 0.39278499907809 0.93795858014067 0.89182676338777 132.905 > 5 6 Cs 0.89278499907809 0.93795858014067 0.89182676338777 132.905 > 5 7 Cs 0.39278499907809 0.06204141985933 0.39182676338777 132.905 > 7 8 Cs 0.89278499907809 0.06204141985933 0.39182676338777 132.905 > 7 9 Cs 0.26804631818963 0.81244337506809 0.39257650385710 132.905 > 9 10 Cs 0.76804631818963 0.81244337506809 0.39257650385710 132.905 > 9 11 Cs 0.26804631818963 0.18755662493191 0.89257650385709 132.905 > 11 12 Cs 0.76804631818963 0.18755662493191 0.89257650385709 132.905 > 11 13 Cs 0.23195368181037 0.18755662493191 0.60742349614291 132.905 > 13 14 Cs 0.73195368181037 0.18755662493191 0.60742349614291 132.905 > 13 15 Cs 0.10721500092191 0.93795858014067 0.60817323661223 132.905 > 15 16 Cs 0.60721500092191 0.93795858014067 0.60817323661223 132.905 > 15 17 Cs 0.48195368181037 0.31244337506809 0.10742349614291 132.905 > 1 18 Cs 0.98195368181037 0.31244337506809 0.10742349614291 132.905 > 1 19 Cs 0.35721500092191 0.56204141985933 0.10817323661223 132.905 > 3 20 Cs 0.85721500092191 0.56204141985933 0.10817323661223 132.905 > 3 21 Cs 0.14278499907809 0.43795858014067 0.89182676338777 132.905 > 5 22 Cs 0.64278499907809 0.43795858014067 0.89182676338777 132.905 > 5 23 Cs 0.14278499907809 0.56204141985933 0.39182676338777 132.905 > 7 24 Cs 0.64278499907809 0.56204141985933 0.39182676338777 132.905 > 7 25 Cs 0.01804631818963 0.31244337506809 0.39257650385710 132.905 > 9 26 Cs 0.51804631818963 0.31244337506809 0.39257650385710 132.905 > 9 27 Cs 0.01804631818963 0.68755662493191 0.89257650385709 132.905 > 11 28 Cs 0.51804631818963 0.68755662493191 0.89257650385709 132.905 > 11 29 Cs 0.48195368181037 0.68755662493191 0.60742349614291 132.905 > 13 30 Cs 0.98195368181037 0.68755662493191 0.60742349614291 132.905 > 13 31 Cs 0.35721500092191 0.43795858014067 0.60817323661223 132.905 > 15 32 Cs 0.85721500092191 0.43795858014067 0.60817323661223 132.905 > 15 33 In 0.42723343651412 0.93673963495964 0.16465009128150 114.818 > 33 34 In 0.92723343651412 0.93673963495964 0.16465009128150 114.818 > 33 35 In 0.19849831251098 0.81171720252621 0.83511904172811 114.818 > 35 36 In 0.69849831251098 0.81171720252621 0.83511904172811 114.818 > 35 37 In 0.07276656348588 0.93673963495964 0.33534990871850 114.818 > 37 38 In 0.57276656348588 0.93673963495964 0.33534990871850 114.818 > 37 39 In 0.30150168748902 0.81171720252621 0.66488095827189 114.818 > 39 40 In 0.80150168748902 0.81171720252621 0.66488095827189 114.818 > 39 41 In 0.07276656348588 0.06326036504036 0.83534990871850 114.818 > 41 42 In 0.57276656348588 0.06326036504036 0.83534990871850 114.818 > 41 43 In 0.42723343651412 0.06326036504036 0.66465009128150 114.818 > 43 44 In 0.92723343651412 0.06326036504036 0.66465009128150 114.818 > 43 45 In 0.19849831251098 0.18828279747379 0.33511904172811 114.818 > 45 46 In 0.69849831251098 0.18828279747379 0.33511904172811 114.818 > 45 47 In 0.30150168748902 0.18828279747379 0.16488095827189 114.818 > 47 48 In 0.80150168748902 0.18828279747379 0.16488095827189 114.818 > 47 49 In 0.17723343651412 0.43673963495964 0.16465009128150 114.818 > 33 50 In 0.67723343651412 0.43673963495964 0.16465009128150 114.818 > 33 51 In 0.44849831251098 0.31171720252621 0.83511904172811 114.818 > 35 52 In 0.94849831251098 0.31171720252621 0.83511904172811 114.818 > 35 53 In 0.32276656348588 0.43673963495964 0.33534990871850 114.818 > 37 54 In 0.82276656348588 0.43673963495964 0.33534990871850 114.818 > 37 55 In 0.05150168748902 0.31171720252621 0.66488095827189 114.818 > 39 56 In 0.55150168748902 0.31171720252621 0.66488095827189 114.818 > 39 57 In 0.32276656348588 0.56326036504036 0.83534990871850 114.818 > 41 58 In 0.82276656348588 0.56326036504036 0.83534990871850 114.818 > 41 59 In 0.17723343651412 0.56326036504036 0.66465009128150 114.818 > 43 60 In 0.67723343651412 0.56326036504036 0.66465009128150 114.818 > 43 61 In 0.44849831251098 0.68828279747379 0.33511904172811 114.818 > 45 62 In 0.94849831251098 0.68828279747379 0.33511904172811 114.818 > 45 63 In 0.05150168748902 0.68828279747379 0.16488095827189 114.818 > 47 64 In 0.55150168748902 0.68828279747379 0.16488095827189 114.818 > 47 65 S 0.25000000000000 0.57229202712422 0.25000000000000 32.065 > 65 66 S 0.75000000000000 0.57229202712422 0.25000000000000 32.065 > 65 67 S 0.22771878893645 0.31267135466437 0.07056813991746 32.065 > 67 68 S 0.72771878893645 0.31267135466437 0.07056813991746 32.065 > 67 69 S 0.27228121106355 0.31267135466437 0.42943186008254 32.065 > 69 70 S 0.77228121106355 0.31267135466437 0.42943186008254 32.065 > 69 71 S 0.37003827758891 0.18762837705357 0.74967961578898 32.065 > 71 72 S 0.87003827758891 0.18762837705357 0.74967961578898 32.065 > 71 73 S 0.22771878893645 0.68732864533563 0.57056813991746 32.065 > 73 74 S 0.72771878893645 0.68732864533563 0.57056813991746 32.065 > 73 75 S 0.35277789838586 0.06277961921205 0.07196876795713 32.065 > 75 76 S 0.85277789838586 0.06277961921205 0.07196876795713 32.065 > 75 77 S 0.27228121106355 0.68732864533563 0.92943186008254 32.065 > 77 78 S 0.77228121106355 0.68732864533563 0.92943186008254 32.065 > 77 79 S 0.14722210161414 0.93722038078795 0.92803123204287 32.065 > 79 80 S 0.64722210161414 0.93722038078795 0.92803123204287 32.065 > 79 81 S 0.25000000000000 0.94735115158650 0.75000000000000 32.065 > 81 82 S 0.75000000000000 0.94735115158650 0.75000000000000 32.065 > 81 83 S 0.35277789838586 0.93722038078795 0.57196876795713 32.065 > 83 84 S 0.85277789838586 0.93722038078795 0.57196876795713 32.065 > 83 85 S 0.37003827758891 0.81237162294643 0.24967961578898 32.065 > 85 86 S 0.87003827758891 0.81237162294643 0.24967961578898 32.065 > 85 87 S 0.12996172241109 0.18762837705357 0.75032038421102 32.065 > 87 88 S 0.62996172241109 0.18762837705357 0.75032038421102 32.065 > 87 89 S 0.25000000000000 0.42770797287578 0.75000000000000 32.065 > 89 90 S 0.75000000000000 0.42770797287578 0.75000000000000 32.065 > 89 91 S 0.25000000000000 0.05264884841350 0.25000000000000 32.065 > 91 92 S 0.75000000000000 0.05264884841350 0.25000000000000 32.065 > 91 93 S 0.12996172241109 0.81237162294643 0.25032038421102 32.065 > 93 94 S 0.62996172241109 0.81237162294643 0.25032038421102 32.065 > 93 95 S 0.14722210161414 0.06277961921205 0.42803123204287 32.065 > 95 96 S 0.64722210161414 0.06277961921205 0.42803123204287 32.065 > 95 97 S 0.00000000000000 0.07229202712422 0.25000000000000 32.065 > 65 98 S 0.50000000000000 0.07229202712422 0.25000000000000 32.065 > 65 99 S 0.47771878893645 0.81267135466437 0.07056813991746 32.065 > 67 100 S 0.97771878893645 0.81267135466437 0.07056813991746 32.065 > 67 101 S 0.02228121106355 0.81267135466437 0.42943186008254 32.065 > 69 102 S 0.52228121106355 0.81267135466437 0.42943186008254 32.065 > 69 103 S 0.12003827758891 0.68762837705357 0.74967961578898 32.065 > 71 104 S 0.62003827758891 0.68762837705357 0.74967961578898 32.065 > 71 105 S 0.47771878893645 0.18732864533563 0.57056813991746 32.065 > 73 106 S 0.97771878893645 0.18732864533563 0.57056813991746 32.065 > 73 107 S 0.10277789838586 0.56277961921205 0.07196876795713 32.065 > 75 108 S 0.60277789838586 0.56277961921205 0.07196876795713 32.065 > 75 109 S 0.02228121106355 0.18732864533563 0.92943186008254 32.065 > 77 110 S 0.52228121106355 0.18732864533563 0.92943186008254 32.065 > 77 111 S 0.39722210161414 0.43722038078795 0.92803123204287 32.065 > 79 112 S 0.89722210161414 0.43722038078795 0.92803123204287 32.065 > 79 113 S 0.00000000000000 0.44735115158650 0.75000000000000 32.065 > 81 114 S 0.50000000000000 0.44735115158650 0.75000000000000 32.065 > 81 115 S 0.10277789838586 0.43722038078795 0.57196876795713 32.065 > 83 116 S 0.60277789838586 0.43722038078795 0.57196876795713 32.065 > 83 117 S 0.12003827758891 0.31237162294643 0.24967961578898 32.065 > 85 118 S 0.62003827758891 0.31237162294643 0.24967961578898 32.065 > 85 119 S 0.37996172241109 0.68762837705357 0.75032038421102 32.065 > 87 120 S 0.87996172241109 0.68762837705357 0.75032038421102 32.065 > 87 121 S 0.00000000000000 0.92770797287578 0.75000000000000 32.065 > 89 122 S 0.50000000000000 0.92770797287578 0.75000000000000 32.065 > 89 123 S 0.00000000000000 0.55264884841350 0.25000000000000 32.065 > 91 124 S 0.50000000000000 0.55264884841350 0.25000000000000 32.065 > 91 125 S 0.37996172241109 0.31237162294643 0.25032038421102 32.065 > 93 126 S 0.87996172241109 0.31237162294643 0.25032038421102 32.065 > 93 127 S 0.39722210161414 0.56277961921205 0.42803123204287 32.065 > 95 128 S 0.89722210161414 0.56277961921205 0.42803123204287 32.065 > 95 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.6303532 0.0000000 -0.0046194 0.0000000 4.6296259 0.0000000 -0.0046197 0.0000000 4.3466727 -------------------------- Born effective charges -------------------------- 1 Cs 1.3404810 0.0489562 -0.0002823 0.0485960 1.3417411 0.0012423 -0.0000970 -0.0026743 1.6114878 2 Cs 1.2235799 0.1824216 0.0011669 0.1824327 1.2240147 0.0003031 -0.0006584 -0.0007986 1.5695474 3 Cs 1.2235799 0.1824216 0.0011669 0.1824327 1.2240147 0.0003031 -0.0006584 -0.0007986 1.5695474 4 Cs 1.2235799 -0.1824216 0.0011669 -0.1824327 1.2240147 -0.0003031 -0.0006584 0.0007986 1.5695474 5 Cs 1.3404810 -0.0489562 -0.0002823 -0.0485960 1.3417411 -0.0012423 -0.0000970 0.0026743 1.6114878 6 Cs 1.3404810 0.0489562 -0.0002823 0.0485960 1.3417411 0.0012423 -0.0000970 -0.0026743 1.6114878 7 Cs 1.3404810 -0.0489562 -0.0002823 -0.0485960 1.3417411 -0.0012423 -0.0000970 0.0026743 1.6114878 8 Cs 1.2235799 -0.1824216 0.0011669 -0.1824327 1.2240147 -0.0003031 -0.0006584 0.0007986 1.5695474 9 In 2.6727736 -0.2835130 0.2942439 -0.2832194 2.6733388 -0.2978528 -0.0680386 0.0668583 2.0284463 10 In 2.6619141 -0.2730201 -0.2988919 -0.2738352 2.6608420 0.2960574 0.0658823 -0.0680402 2.0288748 11 In 2.6727736 0.2835130 0.2942439 0.2832194 2.6733388 0.2978528 -0.0680386 -0.0668583 2.0284463 12 In 2.6619141 0.2730201 -0.2988919 0.2738352 2.6608420 -0.2960574 0.0658823 0.0680402 2.0288748 13 In 2.6727736 -0.2835130 0.2942439 -0.2832194 2.6733388 -0.2978528 -0.0680386 0.0668583 2.0284463 14 In 2.6727736 0.2835130 0.2942439 0.2832194 2.6733388 0.2978528 -0.0680386 -0.0668583 2.0284463 15 In 2.6619141 0.2730201 -0.2988919 0.2738352 2.6608420 -0.2960574 0.0658823 0.0680402 2.0288748 16 In 2.6619141 -0.2730201 -0.2988919 -0.2738352 2.6608420 0.2960574 0.0658823 -0.0680402 2.0288748 17 S -1.9180622 -0.0000000 -0.6051260 0.0000000 -1.8978223 -0.0000000 -0.2993485 0.0000000 -1.7045047 18 S -1.9255022 0.7096462 0.0096676 0.7107255 -1.9261973 -0.0069913 0.0114680 -0.0058664 -1.9156061 19 S -1.9255022 -0.7096462 0.0096676 -0.7107255 -1.9261973 0.0069913 0.0114680 0.0058664 -1.9156061 20 S -1.8952541 -0.0008152 -0.0002610 -0.0015113 -1.9170568 -0.6060771 -0.0001490 -0.2970794 -1.7007967 21 S -1.9255022 -0.7096462 0.0096676 -0.7107255 -1.9261973 0.0069913 0.0114680 0.0058664 -1.9156061 22 S -2.1612816 0.8933981 -0.0062787 0.8926533 -2.1613445 0.0085434 -0.0074107 0.0113335 -1.9206963 23 S -1.9255022 0.7096462 0.0096676 0.7107255 -1.9261973 -0.0069913 0.0114680 -0.0058664 -1.9156061 24 S -2.1612816 0.8933981 -0.0062787 0.8926533 -2.1613445 0.0085434 -0.0074107 0.0113335 -1.9206963 25 S -1.9153590 -0.0000000 0.6063968 0.0000000 -1.8928539 -0.0000000 0.2973551 0.0000000 -1.6980098 26 S -2.1612816 -0.8933981 -0.0062787 -0.8926533 -2.1613445 -0.0085434 -0.0074107 -0.0113335 -1.9206963 27 S -1.8952541 0.0008152 -0.0002610 0.0015113 -1.9170568 0.6060771 -0.0001490 0.2970794 -1.7007967 28 S -1.8952541 0.0008152 -0.0002610 0.0015113 -1.9170568 0.6060771 -0.0001490 0.2970794 -1.7007967 29 S -1.9180622 -0.0000000 -0.6051260 0.0000000 -1.8978223 -0.0000000 -0.2993485 0.0000000 -1.7045047 30 S -1.9153590 -0.0000000 0.6063968 0.0000000 -1.8928539 -0.0000000 0.2973551 0.0000000 -1.6980098 31 S -1.8952541 -0.0008152 -0.0002610 -0.0015113 -1.9170568 -0.6060771 -0.0001490 -0.2970794 -1.7007967 32 S -2.1612816 -0.8933981 -0.0062787 -0.8926533 -2.1613445 -0.0085434 -0.0074107 -0.0113335 -1.9206963 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 6 3 ] 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: 0.42, Number of G-points: 311, Lambda: 0.09 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/34) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 34 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 0.767 ( 0.000 0.000 0.000) 0.000 0.768 ( 0.000 0.000 0.000) 0.000 0.818 ( 0.000 0.000 0.000) 0.000 0.819 ( 0.000 0.000 0.000) 0.000 0.892 ( 0.000 0.000 0.000) 0.000 0.893 ( 0.000 0.000 0.000) 0.000 0.910 ( 0.000 0.000 0.000) 0.000 0.911 ( 0.000 0.000 0.000) 0.000 1.020 ( 0.000 0.000 0.000) 0.000 1.021 ( 0.000 0.000 0.000) 0.000 1.305 ( 0.000 0.000 0.000) 0.000 1.305 ( 0.000 0.000 0.000) 0.000 1.364 ( 0.000 0.000 0.000) 0.000 1.365 ( 0.000 0.000 0.000) 0.000 1.489 ( 0.000 0.000 0.000) 0.000 1.576 ( 0.000 0.000 0.000) 0.000 1.579 ( 0.000 0.000 0.000) 0.000 1.590 ( 0.000 0.000 0.000) 0.000 1.662 ( 0.000 0.000 0.000) 0.000 1.672 ( 0.000 0.000 0.000) 0.000 1.714 ( 0.000 0.000 0.000) 0.000 1.751 ( 0.000 0.000 0.000) 0.000 1.758 ( 0.000 0.000 0.000) 0.000 1.763 ( 0.000 0.000 0.000) 0.000 1.767 ( 0.000 0.000 0.000) 0.000 1.877 ( 0.000 0.000 0.000) 0.000 1.878 ( 0.000 0.000 0.000) 0.000 2.039 ( 0.000 0.000 0.000) 0.000 2.043 ( 0.000 0.000 0.000) 0.000 2.046 ( 0.000 0.000 0.000) 0.000 2.053 ( 0.000 0.000 0.000) 0.000 2.092 ( 0.000 0.000 0.000) 0.000 2.153 ( 0.000 0.000 0.000) 0.000 2.156 ( 0.000 0.000 0.000) 0.000 2.178 ( 0.000 0.000 0.000) 0.000 2.183 ( 0.000 0.000 0.000) 0.000 2.277 ( 0.000 0.000 0.000) 0.000 2.453 ( 0.000 0.000 0.000) 0.000 2.454 ( 0.000 0.000 0.000) 0.000 2.657 ( 0.000 0.000 0.000) 0.000 2.658 ( 0.000 0.000 0.000) 0.000 2.672 ( 0.000 0.000 0.000) 0.000 2.709 ( 0.000 0.000 0.000) 0.000 2.711 ( 0.000 0.000 0.000) 0.000 2.919 ( 0.000 0.000 0.000) 0.000 2.936 ( 0.000 0.000 0.000) 0.000 2.936 ( 0.000 0.000 0.000) 0.000 2.977 ( 0.000 0.000 0.000) 0.000 2.977 ( 0.000 0.000 0.000) 0.000 3.307 ( 0.000 0.000 0.000) 0.000 3.332 ( 0.000 0.000 0.000) 0.000 3.434 ( 0.000 0.000 0.000) 0.000 3.436 ( 0.000 0.000 0.000) 0.000 4.021 ( 0.000 0.000 0.000) 0.000 4.031 ( 0.000 0.000 0.000) 0.000 4.302 ( 0.000 0.000 0.000) 0.000 4.303 ( 0.000 0.000 0.000) 0.000 4.315 ( 0.000 0.000 0.000) 0.000 4.315 ( 0.000 0.000 0.000) 0.000 4.780 ( 0.000 0.000 0.000) 0.000 5.014 ( 0.000 0.000 0.000) 0.000 8.104 ( 0.000 0.000 0.000) 0.000 8.108 ( 0.000 0.000 0.000) 0.000 8.147 ( 0.000 0.000 0.000) 0.000 8.188 ( 0.000 0.000 0.000) 0.000 8.251 ( 0.000 0.000 0.000) 0.000 8.257 ( 0.000 0.000 0.000) 0.000 8.272 ( 0.000 0.000 0.000) 0.000 8.275 ( 0.000 0.000 0.000) 0.000 8.301 ( 0.000 0.000 0.000) 0.000 8.450 ( 0.000 0.000 0.000) 0.000 8.451 ( 0.000 0.000 0.000) 0.000 8.551 ( 0.000 0.000 0.000) 0.000 8.580 ( 0.000 0.000 0.000) 0.000 8.584 ( 0.000 0.000 0.000) 0.000 8.585 ( 0.000 0.000 0.000) 0.000 8.595 ( 0.000 0.000 0.000) 0.000 8.595 ( 0.000 0.000 0.000) 0.000 8.602 ( 0.000 0.000 0.000) 0.000 8.969 ( 0.000 0.000 0.000) 0.000 9.001 ( 0.000 0.000 0.000) 0.000 9.002 ( 0.000 0.000 0.000) 0.000 9.081 ( 0.000 0.000 0.000) 0.000 9.081 ( 0.000 0.000 0.000) 0.000 9.083 ( 0.000 0.000 0.000) 0.000 9.084 ( 0.000 0.000 0.000) 0.000 9.204 ( 0.000 0.000 0.000) 0.000 9.729 ( 0.000 0.000 0.000) 0.000 9.811 ( 0.000 0.000 0.000) 0.000 9.811 ( 0.000 0.000 0.000) 0.000 9.812 ( 0.000 0.000 0.000) 0.000 9.814 ( 0.000 0.000 0.000) 0.000 10.109 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/34) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.264 ( 14.837 -5.422 1.224) 15.844 0.325 ( 9.368 -10.201 2.082) 14.006 0.658 ( 18.272 -18.527 3.225) 26.220 0.793 ( 1.849 -1.321 -0.902) 2.445 0.865 ( 2.336 -3.306 0.137) 4.050 0.888 ( 2.312 -3.107 -0.178) 3.877 0.891 ( 2.020 -1.327 -0.209) 2.425 0.900 ( 1.772 0.273 0.011) 1.793 0.904 ( 1.500 -1.230 0.134) 1.944 0.910 ( 0.043 -0.530 0.079) 0.538 1.028 ( 0.876 -0.997 -3.128) 3.398 1.068 ( 3.385 -3.225 -1.216) 4.831 1.130 ( 2.689 -2.121 1.334) 3.675 1.288 ( -1.015 1.135 -0.387) 1.571 1.374 ( -6.915 -5.451 0.516) 8.820 1.383 ( 3.870 5.434 0.704) 6.708 1.416 ( 5.969 -5.503 -0.689) 8.148 1.472 ( -0.982 1.488 -1.145) 2.119 1.556 ( 0.129 1.058 0.241) 1.093 1.578 ( 0.677 0.069 -0.397) 0.788 1.612 ( -0.364 -0.653 0.074) 0.751 1.671 ( -1.712 -0.885 -0.638) 2.030 1.688 ( 1.954 -0.100 -0.097) 1.958 1.731 ( -2.907 0.022 -0.909) 3.046 1.754 ( 0.310 0.457 -1.258) 1.374 1.778 ( 5.128 -3.207 -4.201) 7.364 1.786 ( -2.006 2.178 0.536) 3.009 1.816 ( -1.535 -0.248 0.224) 1.570 1.821 ( -0.747 -1.090 1.535) 2.025 1.953 ( 8.848 -8.754 -1.087) 12.494 1.994 ( -2.711 1.623 1.040) 3.326 2.070 ( 0.446 1.056 -0.231) 1.170 2.092 ( -1.354 2.670 0.161) 2.998 2.107 ( -2.691 2.375 0.248) 3.598 2.133 ( 0.820 -1.726 2.245) 2.948 2.153 ( 4.201 -3.303 1.036) 5.444 2.171 ( 2.410 -1.593 1.206) 3.130 2.193 ( 2.262 -2.613 -0.690) 3.524 2.216 ( 4.930 -3.594 -0.276) 6.107 2.266 ( 0.269 0.368 0.484) 0.665 2.510 ( 3.253 -2.275 0.396) 3.989 2.524 ( 1.660 -3.401 -0.255) 3.793 2.644 ( -0.248 1.314 -0.313) 1.374 2.657 ( -0.733 -0.672 0.104) 1.000 2.694 ( 0.251 1.249 -0.321) 1.313 2.766 ( 3.145 -2.545 0.648) 4.097 2.808 ( 2.597 -2.025 -0.202) 3.299 2.878 ( -2.592 1.494 0.097) 2.993 2.914 ( -1.335 1.408 0.079) 1.942 2.955 ( -1.663 1.118 0.114) 2.007 3.005 ( 1.001 -1.174 -0.217) 1.558 3.013 ( 1.244 -0.767 -0.263) 1.484 3.290 ( -0.595 1.037 -0.534) 1.309 3.328 ( -0.430 -0.075 0.882) 0.984 3.460 ( 1.705 -1.467 0.078) 2.250 3.463 ( 1.996 -1.460 -0.078) 2.474 3.966 ( -3.433 3.530 -0.070) 4.925 3.979 ( -3.162 3.313 -0.147) 4.582 4.287 ( -1.150 0.758 -0.097) 1.380 4.307 ( -0.842 0.183 -0.013) 0.862 4.361 ( 2.843 -3.050 -0.012) 4.169 4.499 ( 1.701 -1.617 -3.010) 3.817 4.761 ( -2.103 1.501 3.973) 4.739 4.959 ( -3.636 3.191 -0.387) 4.853 8.053 ( -3.447 3.346 -0.194) 4.807 8.088 ( -1.374 1.262 -0.294) 1.888 8.118 ( -0.845 1.110 0.712) 1.566 8.159 ( -1.028 2.118 0.015) 2.354 8.255 ( -1.576 -0.671 -0.165) 1.721 8.273 ( -1.100 -1.966 0.040) 2.253 8.284 ( 1.083 1.473 0.267) 1.848 8.374 ( 2.891 -3.636 -1.193) 4.796 8.419 ( -2.549 1.779 1.505) 3.453 8.455 ( 0.661 -0.719 -0.001) 0.976 8.483 ( 3.445 -0.974 0.116) 3.582 8.542 ( -0.603 0.211 0.221) 0.676 8.589 ( -0.570 0.592 -0.088) 0.827 8.613 ( 1.812 -0.084 0.022) 1.814 8.616 ( 0.859 -2.290 -0.030) 2.446 8.688 ( 4.991 -3.415 -0.908) 6.116 8.720 ( 8.030 -6.429 0.753) 10.314 8.894 ( -3.090 2.442 0.236) 3.946 8.999 ( 0.475 0.409 -0.123) 0.638 9.002 ( 0.345 0.115 0.138) 0.389 9.015 ( -2.784 2.941 0.129) 4.052 9.075 ( 3.695 -3.391 -0.820) 5.082 9.099 ( 1.235 -1.092 -0.171) 1.657 9.107 ( 1.294 -0.978 0.141) 1.628 9.256 ( 2.103 -2.180 -0.425) 3.059 9.495 ( -1.324 1.480 -9.266) 9.477 9.726 ( -0.499 0.517 2.717) 2.810 9.815 ( 1.442 0.484 -0.035) 1.521 9.826 ( -0.185 -0.381 3.009) 3.039 9.834 ( -0.852 -2.882 -0.008) 3.005 9.928 ( -2.180 1.604 0.490) 2.751 10.136 ( 0.921 -0.500 0.328) 1.098 ======================= Grid point 2 (3/34) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.572 ( 8.051 -7.332 0.941) 10.930 0.603 ( 12.859 -8.269 0.074) 15.288 0.838 ( 0.813 -1.861 -1.700) 2.648 0.853 ( -0.899 1.960 -0.672) 2.258 0.877 ( -0.228 0.813 0.888) 1.226 0.911 ( 0.008 -0.487 0.021) 0.487 0.923 ( 0.448 -0.530 -0.035) 0.694 0.981 ( 2.513 -0.685 -1.474) 2.993 1.009 ( 4.014 -3.125 -1.078) 5.200 1.042 ( 2.262 -3.692 2.845) 5.181 1.113 ( 5.463 -6.238 -3.164) 8.875 1.145 ( -1.387 2.126 2.963) 3.902 1.190 ( 4.249 -2.653 -0.335) 5.020 1.248 ( -1.258 -0.003 -1.498) 1.956 1.379 ( -0.140 0.720 2.692) 2.791 1.411 ( -0.562 -3.020 2.271) 3.820 1.435 ( 3.868 -1.470 0.394) 4.157 1.567 ( 2.004 -1.738 0.021) 2.653 1.591 ( 3.267 -3.855 -0.303) 5.062 1.602 ( 0.992 -1.239 -0.203) 1.600 1.611 ( 0.120 -0.030 0.220) 0.252 1.636 ( -3.152 -1.192 -0.193) 3.375 1.698 ( -1.130 0.218 -0.682) 1.338 1.704 ( 1.326 0.166 -1.180) 1.783 1.725 ( -0.489 1.546 0.441) 1.681 1.753 ( 0.202 0.346 -1.110) 1.180 1.778 ( -0.651 -0.340 -0.174) 0.755 1.845 ( -0.950 -0.927 0.077) 1.329 1.899 ( -1.871 2.382 -0.071) 3.030 1.930 ( 0.698 0.092 -1.604) 1.751 1.989 ( -2.150 4.008 -0.568) 4.583 2.003 ( -2.641 3.180 -0.131) 4.135 2.032 ( -0.619 -0.434 -0.991) 1.246 2.112 ( 0.649 -0.318 -0.974) 1.213 2.149 ( -0.437 0.829 0.784) 1.222 2.213 ( -1.348 0.769 1.973) 2.510 2.303 ( 4.806 -6.395 0.670) 8.028 2.348 ( 7.865 -8.010 0.083) 11.226 2.360 ( 3.596 -2.992 0.248) 4.685 2.428 ( 8.985 -9.854 -0.280) 13.339 2.534 ( 1.080 0.753 0.688) 1.486 2.576 ( 0.925 -0.232 -0.760) 1.219 2.621 ( -0.525 0.773 -0.404) 1.018 2.687 ( 2.104 -1.899 -0.773) 2.937 2.726 ( 2.232 -1.940 0.260) 2.968 2.801 ( -2.892 1.776 -0.288) 3.406 2.834 ( 1.128 2.403 -1.517) 3.058 2.867 ( 1.302 -0.638 1.534) 2.111 2.892 ( -0.810 -0.668 1.638) 1.945 2.912 ( -0.750 -1.299 -0.111) 1.503 2.988 ( -1.493 2.159 1.746) 3.153 3.043 ( 0.004 0.446 -1.266) 1.342 3.282 ( 0.440 -1.012 -0.213) 1.124 3.337 ( 0.703 -0.797 0.023) 1.063 3.513 ( 1.655 -1.436 0.051) 2.192 3.525 ( 2.318 -1.760 0.046) 2.911 3.843 ( -3.780 4.245 -0.103) 5.685 3.860 ( -4.029 4.097 -0.059) 5.747 4.252 ( -1.454 0.907 -0.208) 1.726 4.288 ( -0.926 0.335 0.109) 0.991 4.479 ( 4.591 -4.751 0.107) 6.608 4.549 ( 1.967 -1.917 -1.932) 3.358 4.705 ( -2.666 2.144 2.877) 4.471 4.827 ( -5.211 4.638 -0.828) 7.025 7.947 ( -3.122 2.904 -0.212) 4.270 8.026 ( -2.114 2.276 0.103) 3.108 8.103 ( -0.193 0.194 0.459) 0.535 8.124 ( -0.464 1.056 -0.203) 1.171 8.240 ( -1.289 -0.329 0.651) 1.481 8.274 ( 0.163 0.681 0.196) 0.727 8.279 ( -0.885 -0.468 0.085) 1.005 8.317 ( -2.280 1.891 -1.396) 3.274 8.501 ( 1.346 -2.768 0.277) 3.091 8.509 ( 1.456 -3.833 0.163) 4.104 8.536 ( 0.065 -0.167 0.549) 0.577 8.560 ( 2.090 -1.445 -0.349) 2.565 8.586 ( 2.228 -0.164 0.382) 2.267 8.638 ( 2.825 1.124 0.038) 3.040 8.656 ( 1.005 -0.378 0.237) 1.100 8.761 ( -1.576 0.411 -0.639) 1.750 8.836 ( 0.415 -0.980 0.477) 1.166 8.942 ( -1.126 1.801 -0.401) 2.162 8.974 ( 6.412 -7.960 0.014) 10.221 9.008 ( 2.374 0.476 0.116) 2.424 9.019 ( 2.151 -0.162 0.030) 2.158 9.129 ( 0.750 -0.945 0.024) 1.207 9.135 ( 0.854 -0.710 -0.046) 1.112 9.176 ( 2.983 -2.039 -0.180) 3.618 9.294 ( -0.045 -0.220 0.263) 0.346 9.426 ( -1.798 1.548 -3.377) 4.127 9.719 ( -0.070 0.415 1.351) 1.415 9.796 ( -2.279 1.727 1.430) 3.197 9.833 ( 1.028 -0.186 -0.025) 1.045 9.864 ( -0.242 -1.934 0.041) 1.950 9.922 ( 0.257 -1.898 -0.919) 2.125 10.133 ( -0.390 1.068 0.034) 1.138 ======================= Grid point 3 (4/34) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.727 ( 0.000 -0.000 0.000) 0.000 0.769 ( 0.000 0.000 -0.000) 0.000 0.854 ( 0.000 0.000 -0.000) 0.000 0.860 ( -0.000 -0.000 0.000) 0.000 0.914 ( 0.000 -0.000 0.000) 0.000 0.924 ( 0.000 -0.000 -0.000) 0.000 0.931 ( 0.000 0.000 0.000) 0.000 0.954 ( 0.000 -0.000 0.000) 0.000 0.981 ( 0.000 0.000 -0.000) 0.000 1.088 ( 0.000 -0.000 0.000) 0.000 1.128 ( 0.000 -0.000 -0.000) 0.000 1.150 ( 0.000 -0.000 0.000) 0.000 1.268 ( 0.000 -0.000 -0.000) 0.000 1.291 ( -0.000 0.000 0.000) 0.000 1.342 ( 0.000 -0.000 -0.000) 0.000 1.381 ( 0.000 0.000 0.000) 0.000 1.585 ( 0.000 0.000 0.000) 0.000 1.595 ( 0.000 -0.000 0.000) 0.000 1.614 ( 0.000 -0.000 0.000) 0.000 1.628 ( -0.000 -0.000 -0.000) 0.000 1.642 ( 0.000 -0.000 0.000) 0.000 1.651 ( 0.000 -0.000 0.000) 0.000 1.660 ( 0.000 -0.000 0.000) 0.000 1.720 ( 0.000 -0.000 0.000) 0.000 1.749 ( -0.000 0.000 0.000) 0.000 1.762 ( 0.000 -0.000 -0.000) 0.000 1.778 ( 0.000 -0.000 0.000) 0.000 1.815 ( 0.000 -0.000 0.000) 0.000 1.830 ( -0.000 0.000 0.000) 0.000 1.845 ( 0.000 -0.000 0.000) 0.000 1.947 ( 0.000 0.000 -0.000) 0.000 1.948 ( 0.000 -0.000 0.000) 0.000 2.116 ( 0.000 -0.000 0.000) 0.000 2.128 ( 0.000 -0.000 -0.000) 0.000 2.136 ( 0.000 -0.000 0.000) 0.000 2.146 ( -0.000 0.000 0.000) 0.000 2.378 ( 0.000 -0.000 0.000) 0.000 2.392 ( 0.000 -0.000 0.000) 0.000 2.515 ( 0.000 -0.000 0.000) 0.000 2.563 ( 0.000 -0.000 0.000) 0.000 2.573 ( -0.000 0.000 -0.000) 0.000 2.599 ( 0.000 -0.000 0.000) 0.000 2.668 ( 0.000 -0.000 -0.000) 0.000 2.690 ( -0.000 0.000 0.000) 0.000 2.730 ( 0.000 -0.000 -0.000) 0.000 2.767 ( 0.000 -0.000 0.000) 0.000 2.825 ( -0.000 0.000 0.000) 0.000 2.829 ( 0.000 -0.000 0.000) 0.000 2.922 ( 0.000 0.000 0.000) 0.000 2.937 ( 0.000 -0.000 -0.000) 0.000 2.965 ( 0.000 -0.000 0.000) 0.000 2.999 ( 0.000 -0.000 -0.000) 0.000 3.308 ( 0.000 -0.000 0.000) 0.000 3.355 ( 0.000 -0.000 0.000) 0.000 3.536 ( 0.000 -0.000 0.000) 0.000 3.560 ( 0.000 -0.000 0.000) 0.000 3.774 ( 0.000 -0.000 0.000) 0.000 3.786 ( 0.000 -0.000 0.000) 0.000 4.231 ( 0.000 -0.000 0.000) 0.000 4.277 ( 0.000 -0.000 0.000) 0.000 4.583 ( 0.000 -0.000 -0.000) 0.000 4.606 ( 0.000 -0.000 -0.000) 0.000 4.644 ( 0.000 -0.000 0.000) 0.000 4.714 ( 0.000 -0.000 -0.000) 0.000 7.898 ( 0.000 -0.000 0.000) 0.000 7.989 ( 0.000 -0.000 -0.000) 0.000 8.105 ( -0.000 -0.000 0.000) 0.000 8.108 ( 0.000 -0.000 0.000) 0.000 8.233 ( 0.000 -0.000 0.000) 0.000 8.269 ( 0.000 -0.000 0.000) 0.000 8.277 ( 0.000 -0.000 0.000) 0.000 8.281 ( 0.000 -0.000 0.000) 0.000 8.523 ( 0.000 -0.000 0.000) 0.000 8.534 ( 0.000 -0.000 -0.000) 0.000 8.571 ( 0.000 -0.000 0.000) 0.000 8.587 ( -0.000 0.000 -0.000) 0.000 8.634 ( -0.000 -0.000 0.000) 0.000 8.636 ( 0.000 0.000 -0.000) 0.000 8.680 ( 0.000 0.000 0.000) 0.000 8.697 ( -0.000 -0.000 0.000) 0.000 8.891 ( 0.000 -0.000 0.000) 0.000 8.892 ( -0.000 0.000 -0.000) 0.000 9.011 ( 0.000 -0.000 0.000) 0.000 9.027 ( 0.000 -0.000 0.000) 0.000 9.140 ( 0.000 -0.000 0.000) 0.000 9.141 ( 0.000 -0.000 0.000) 0.000 9.184 ( 0.000 -0.000 -0.000) 0.000 9.185 ( -0.000 0.000 0.000) 0.000 9.271 ( 0.000 -0.000 0.000) 0.000 9.396 ( 0.000 -0.000 0.000) 0.000 9.721 ( 0.000 -0.000 -0.000) 0.000 9.757 ( -0.000 0.000 0.000) 0.000 9.843 ( 0.000 -0.000 0.000) 0.000 9.878 ( 0.000 -0.000 0.000) 0.000 9.944 ( 0.000 -0.000 0.000) 0.000 10.116 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 8 (5/34) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.438 ( 13.491 0.000 0.535) 13.502 0.611 ( 15.590 0.000 2.004) 15.718 0.824 ( 21.770 0.000 2.105) 21.871 0.865 ( 1.178 0.000 0.983) 1.534 0.879 ( 0.698 0.000 -0.066) 0.701 0.890 ( 6.909 0.000 -3.632) 7.806 0.911 ( 1.227 0.000 -0.085) 1.230 0.911 ( 0.493 0.000 0.190) 0.528 0.940 ( 6.608 0.000 2.476) 7.056 0.962 ( 3.991 0.000 0.271) 4.001 1.078 ( 3.751 0.000 -3.832) 5.363 1.087 ( 5.314 0.000 -1.935) 5.655 1.146 ( 5.124 0.000 0.097) 5.125 1.242 ( -4.153 -0.000 3.253) 5.275 1.376 ( 3.398 0.000 -0.193) 3.403 1.416 ( 5.979 0.000 0.075) 5.980 1.458 ( 0.577 0.000 1.227) 1.356 1.512 ( 2.273 0.000 -0.595) 2.349 1.542 ( -1.495 -0.000 0.139) 1.502 1.579 ( -0.051 -0.000 -2.310) 2.310 1.622 ( -0.011 -0.000 1.073) 1.073 1.662 ( -0.397 -0.000 -2.242) 2.277 1.674 ( -3.435 -0.000 -1.372) 3.699 1.711 ( 0.471 0.000 0.312) 0.565 1.737 ( -4.475 -0.000 1.450) 4.704 1.761 ( 2.147 0.000 -4.848) 5.302 1.829 ( 5.626 0.000 -0.042) 5.626 1.833 ( 2.288 0.000 1.610) 2.798 1.880 ( 6.130 0.000 -0.616) 6.161 1.971 ( 5.408 0.000 -4.017) 6.737 2.036 ( -1.431 -0.000 0.018) 1.431 2.041 ( -0.211 -0.000 1.731) 1.744 2.103 ( -3.862 -0.000 -0.171) 3.865 2.115 ( -0.520 -0.000 -0.875) 1.018 2.125 ( 2.602 0.000 3.609) 4.449 2.149 ( 0.769 0.000 0.740) 1.067 2.189 ( 4.218 0.000 1.963) 4.653 2.235 ( 1.584 0.000 0.062) 1.585 2.262 ( 6.836 0.000 -0.054) 6.836 2.270 ( 4.115 0.000 -0.048) 4.116 2.552 ( 3.576 0.000 0.260) 3.585 2.594 ( 5.883 0.000 0.854) 5.945 2.633 ( -1.262 -0.000 0.214) 1.280 2.691 ( 2.492 0.000 0.626) 2.570 2.745 ( 2.085 0.000 -0.760) 2.219 2.771 ( 0.620 0.000 -0.436) 0.758 2.779 ( 3.388 0.000 0.546) 3.431 2.838 ( -3.573 -0.000 0.472) 3.604 2.919 ( -0.866 -0.000 -0.308) 0.919 2.975 ( -0.517 -0.000 0.504) 0.722 2.983 ( 0.653 0.000 -0.404) 0.768 3.030 ( 1.630 0.000 -0.747) 1.793 3.283 ( -1.434 -0.000 0.093) 1.437 3.304 ( -1.367 -0.000 0.268) 1.393 3.491 ( 3.391 0.000 0.321) 3.406 3.494 ( 3.455 0.000 -0.157) 3.459 3.915 ( -6.476 -0.000 0.108) 6.477 3.927 ( -6.581 -0.000 -0.433) 6.595 4.305 ( -0.143 -0.000 0.841) 0.853 4.325 ( 0.761 0.000 -0.656) 1.005 4.358 ( 2.276 0.000 0.096) 2.278 4.471 ( 0.414 0.000 -2.872) 2.901 4.735 ( -4.049 -0.000 4.006) 5.695 4.900 ( -6.714 -0.000 -0.860) 6.769 8.045 ( -3.412 -0.000 0.364) 3.431 8.047 ( -3.753 -0.000 -0.881) 3.855 8.081 ( -2.916 -0.000 0.760) 3.014 8.115 ( -4.077 -0.000 0.183) 4.081 8.216 ( -1.833 -0.000 0.383) 1.872 8.300 ( -2.267 -0.000 -0.263) 2.283 8.328 ( 1.301 0.000 -0.314) 1.339 8.369 ( 3.152 0.000 0.026) 3.152 8.377 ( -0.027 -0.000 0.208) 0.209 8.411 ( -0.416 -0.000 0.226) 0.473 8.525 ( -1.380 -0.000 0.305) 1.413 8.544 ( 1.950 0.000 0.047) 1.950 8.589 ( 1.422 0.000 -0.028) 1.422 8.619 ( 4.041 0.000 -0.414) 4.062 8.726 ( 5.203 0.000 0.660) 5.245 8.773 ( 9.916 0.000 -1.638) 10.050 8.821 ( 5.313 0.000 2.433) 5.844 8.853 ( -3.255 -0.000 0.810) 3.354 8.975 ( -2.333 -0.000 -0.679) 2.430 9.025 ( 2.458 0.000 -0.182) 2.464 9.037 ( 3.535 0.000 0.113) 3.537 9.096 ( 3.859 0.000 -0.911) 3.965 9.136 ( 2.861 0.000 0.026) 2.861 9.136 ( 3.144 0.000 -0.073) 3.145 9.289 ( 3.726 0.000 -0.333) 3.741 9.532 ( 2.334 0.000 -9.253) 9.543 9.728 ( -0.750 -0.000 2.838) 2.936 9.792 ( -0.450 -0.000 -0.429) 0.621 9.821 ( 0.250 0.000 1.684) 1.703 9.849 ( 0.918 0.000 -0.309) 0.969 9.962 ( -1.709 -0.000 1.393) 2.204 10.012 ( -5.429 -0.000 0.764) 5.483 ======================= Grid point 9 (6/34) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.669 ( 10.570 -5.681 -0.038) 12.000 0.750 ( 8.596 3.700 1.053) 9.418 0.863 ( -0.778 1.649 -0.320) 1.851 0.877 ( 0.274 0.016 0.887) 0.928 0.905 ( 0.688 0.168 -0.270) 0.758 0.919 ( 1.167 0.636 -0.715) 1.509 0.934 ( 4.856 2.706 -1.733) 5.823 1.037 ( 3.829 1.207 -1.574) 4.312 1.050 ( 4.856 -0.870 -1.676) 5.210 1.064 ( 4.349 0.484 1.148) 4.524 1.155 ( 5.771 -1.670 -0.416) 6.022 1.180 ( 4.862 1.666 -0.098) 5.140 1.253 ( 6.064 -0.395 0.105) 6.078 1.334 ( 6.952 1.873 1.658) 7.389 1.355 ( 5.487 -5.217 2.990) 8.140 1.423 ( -0.789 4.694 1.165) 4.900 1.515 ( -1.075 2.866 0.895) 3.189 1.549 ( 3.276 -0.390 0.789) 3.392 1.582 ( 3.421 -3.698 0.741) 5.092 1.586 ( 0.915 -2.339 -0.824) 2.643 1.606 ( -0.957 0.708 -0.233) 1.213 1.623 ( 0.044 -0.754 -0.212) 0.784 1.643 ( -1.405 -1.266 -1.410) 2.359 1.685 ( -2.496 -0.818 -0.152) 2.631 1.720 ( -0.049 -0.609 -0.400) 0.731 1.827 ( 2.735 -0.483 -1.360) 3.093 1.837 ( 1.671 2.381 0.293) 2.924 1.864 ( 3.612 3.486 -0.292) 5.028 1.930 ( -3.126 4.301 0.407) 5.333 1.964 ( 2.620 0.177 -0.779) 2.739 1.969 ( -3.729 1.176 -0.581) 3.953 2.001 ( -4.059 2.400 -1.276) 4.884 2.055 ( 3.105 2.493 -0.484) 4.011 2.134 ( 2.943 1.259 -1.469) 3.522 2.167 ( 1.692 1.537 1.094) 2.534 2.193 ( -0.901 1.231 1.035) 1.843 2.312 ( 6.396 -2.934 -0.415) 7.049 2.328 ( 5.224 -7.089 0.250) 8.810 2.388 ( 5.656 -3.887 -0.945) 6.928 2.420 ( 8.172 -7.380 0.815) 11.042 2.578 ( -0.925 -0.063 1.784) 2.011 2.599 ( 1.942 2.973 1.040) 3.700 2.657 ( 1.987 2.356 -1.639) 3.491 2.723 ( 4.176 -0.423 0.998) 4.314 2.759 ( -1.647 -0.112 -0.642) 1.771 2.782 ( 1.600 1.754 -0.115) 2.377 2.838 ( 0.893 -3.902 -0.597) 4.048 2.868 ( 1.582 -3.339 1.361) 3.938 2.884 ( -0.917 2.274 -0.169) 2.458 2.916 ( -0.964 3.610 0.363) 3.754 3.016 ( 0.266 0.748 0.141) 0.807 3.042 ( 0.772 1.349 -0.290) 1.581 3.267 ( 0.135 -1.043 -0.300) 1.094 3.316 ( 0.138 -2.393 0.173) 2.403 3.543 ( 3.184 0.370 0.170) 3.210 3.555 ( 3.499 -0.356 -0.003) 3.517 3.796 ( -7.401 0.926 0.231) 7.462 3.802 ( -8.098 0.737 -0.435) 8.143 4.275 ( 0.161 2.821 0.430) 2.858 4.307 ( 0.787 2.111 -0.290) 2.272 4.452 ( 2.650 -5.815 0.015) 6.391 4.509 ( 0.336 -3.943 -1.676) 4.298 4.674 ( -4.626 0.286 3.114) 5.584 4.772 ( -7.579 1.638 -1.363) 7.873 7.943 ( -2.965 2.814 -0.060) 4.088 8.013 ( -2.913 1.359 -0.307) 3.229 8.045 ( -3.431 -3.122 0.578) 4.674 8.075 ( -3.557 -1.947 -0.112) 4.056 8.204 ( -1.346 -1.092 0.838) 1.925 8.251 ( -2.985 -0.918 -1.063) 3.299 8.324 ( 2.200 2.789 0.395) 3.574 8.348 ( 1.553 3.726 -0.114) 4.038 8.459 ( 2.048 -4.235 0.328) 4.716 8.468 ( 0.700 -2.760 -0.252) 2.858 8.516 ( -0.598 -1.447 0.380) 1.612 8.546 ( -0.490 -1.494 -0.344) 1.609 8.615 ( 0.670 0.639 0.142) 0.937 8.655 ( -0.353 -0.117 -0.226) 0.435 8.760 ( 4.707 2.682 -0.050) 5.418 8.802 ( -0.190 3.207 0.061) 3.213 8.850 ( 1.799 -0.854 0.978) 2.218 8.913 ( -0.541 -1.277 0.207) 1.403 9.018 ( 7.061 1.189 -0.439) 7.173 9.068 ( 3.986 3.224 -0.167) 5.130 9.092 ( 6.594 -1.647 -0.108) 6.798 9.155 ( 2.794 0.198 0.062) 2.802 9.179 ( 3.396 0.869 -0.106) 3.508 9.194 ( 2.928 -1.315 0.009) 3.210 9.336 ( 3.546 1.918 0.765) 4.104 9.485 ( 1.665 5.928 -3.925) 7.302 9.725 ( 0.077 0.034 1.083) 1.086 9.793 ( -1.470 0.841 0.593) 1.794 9.833 ( 0.012 -1.560 0.120) 1.565 9.854 ( -0.307 1.846 0.378) 1.909 9.878 ( -1.273 -2.132 -0.777) 2.602 10.046 ( -4.311 -6.245 0.292) 7.594 ======================= Grid point 10 (7/34) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.794 ( 0.206 3.400 0.809) 3.501 0.805 ( -2.703 3.406 0.524) 4.379 0.826 ( 0.147 1.393 -0.035) 1.402 0.859 ( 0.881 -2.324 -0.415) 2.519 0.914 ( 0.292 -0.114 0.089) 0.326 0.919 ( 0.125 -0.065 0.050) 0.149 0.996 ( 7.358 -0.358 -2.053) 7.647 1.013 ( 0.983 5.933 0.413) 6.028 1.030 ( 3.144 4.895 0.615) 5.850 1.128 ( 1.847 2.201 -1.094) 3.074 1.197 ( 2.948 5.324 -0.292) 6.093 1.228 ( 6.025 2.698 0.313) 6.609 1.298 ( 5.273 -0.977 -0.238) 5.368 1.309 ( -2.124 5.348 -0.488) 5.776 1.408 ( -1.482 6.896 1.865) 7.296 1.448 ( 7.611 -0.270 -0.934) 7.673 1.556 ( -4.264 -1.178 -0.029) 4.424 1.573 ( 3.590 -3.067 0.845) 4.796 1.588 ( -0.104 -1.652 -0.176) 1.665 1.608 ( -0.393 -0.366 0.231) 0.585 1.625 ( -0.255 -0.274 1.136) 1.196 1.634 ( 0.204 0.118 0.216) 0.320 1.682 ( -1.191 0.306 -1.479) 1.924 1.712 ( 0.106 -1.142 0.249) 1.173 1.763 ( -1.679 2.346 0.520) 2.931 1.781 ( -1.887 0.738 -1.244) 2.378 1.812 ( 1.950 -2.664 2.143) 3.936 1.856 ( 2.250 1.516 0.825) 2.836 1.885 ( 3.186 0.844 -1.069) 3.465 1.898 ( 1.727 3.060 0.649) 3.573 1.958 ( 4.168 2.004 0.105) 4.626 1.962 ( 0.230 2.039 -1.014) 2.288 2.106 ( -1.135 1.208 -0.673) 1.789 2.117 ( 0.636 -0.256 -0.480) 0.837 2.155 ( 3.624 2.699 -0.823) 4.593 2.182 ( 2.553 2.629 0.378) 3.684 2.386 ( 2.023 -0.679 -0.314) 2.156 2.408 ( 0.483 0.819 0.338) 1.009 2.520 ( 0.797 -0.799 1.473) 1.855 2.546 ( -1.589 0.990 0.631) 1.976 2.606 ( -0.370 2.956 -0.320) 2.996 2.617 ( 1.554 0.984 -0.930) 2.062 2.648 ( 3.982 -5.110 -0.379) 6.490 2.672 ( -4.927 2.635 0.097) 5.588 2.773 ( 2.100 2.068 0.034) 2.947 2.799 ( 1.085 2.094 0.170) 2.365 2.831 ( -1.918 1.835 1.359) 2.982 2.855 ( 0.571 0.666 -1.014) 1.341 2.896 ( 0.148 -3.342 -1.384) 3.620 2.923 ( -1.740 -0.948 -0.440) 2.030 2.996 ( 2.667 3.132 0.256) 4.122 3.011 ( 1.789 1.748 1.028) 2.704 3.305 ( 0.414 -0.685 -0.170) 0.818 3.345 ( -0.664 -0.461 0.192) 0.831 3.560 ( 1.368 1.652 0.029) 2.145 3.584 ( 1.205 1.754 -0.164) 2.134 3.715 ( -4.390 -3.363 0.311) 5.539 3.720 ( -4.049 -4.194 -0.203) 5.833 4.258 ( 1.892 1.278 0.404) 2.319 4.300 ( 1.766 1.113 -0.256) 2.103 4.553 ( -1.990 -1.617 0.466) 2.606 4.570 ( -1.121 -3.294 -0.281) 3.491 4.609 ( -3.584 -0.945 -0.074) 3.708 4.676 ( -1.392 -3.475 -0.128) 3.746 7.899 ( 0.236 -0.050 0.081) 0.255 7.975 ( -0.846 -0.729 -0.250) 1.145 8.050 ( -2.701 -3.218 0.209) 4.206 8.057 ( -3.195 -2.493 -0.096) 4.054 8.205 ( -1.164 -1.448 0.017) 1.858 8.244 ( -0.912 -2.415 -0.001) 2.582 8.318 ( 2.118 2.601 0.225) 3.362 8.332 ( 3.017 2.636 -0.095) 4.008 8.492 ( -0.947 -1.866 0.302) 2.114 8.504 ( -0.996 -1.689 -0.293) 1.983 8.563 ( 0.557 -2.055 -0.060) 2.130 8.570 ( -2.487 1.038 0.104) 2.697 8.603 ( 0.460 -1.600 0.503) 1.739 8.621 ( -2.178 -0.433 -0.466) 2.269 8.743 ( 1.378 5.691 0.114) 5.857 8.792 ( 3.645 1.686 -0.231) 4.023 8.893 ( 0.580 -0.430 0.553) 0.910 8.905 ( 0.275 0.613 -0.236) 0.712 9.043 ( 2.413 3.918 -0.253) 4.609 9.069 ( 3.108 3.361 -0.177) 4.581 9.164 ( 0.339 2.047 -0.082) 2.076 9.181 ( 2.392 1.882 0.034) 3.044 9.204 ( -0.089 3.714 -0.057) 3.716 9.213 ( 1.210 0.698 -0.070) 1.399 9.335 ( 3.742 3.947 -0.231) 5.444 9.452 ( 3.957 2.515 0.743) 4.747 9.726 ( -0.513 1.222 -0.019) 1.326 9.758 ( 0.862 -0.639 -0.508) 1.187 9.836 ( -0.895 -0.120 -0.224) 0.930 9.868 ( 0.146 -2.065 -0.023) 2.071 9.908 ( -0.946 -2.772 0.182) 2.934 10.055 ( -3.965 -3.568 0.187) 5.338 ======================= Grid point 11 (8/34) ======================= q-point: (-0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.544 ( -9.993 11.070 -0.080) 14.914 0.744 ( 3.092 8.052 0.183) 8.627 0.855 ( 1.044 -0.254 0.198) 1.092 0.873 ( 0.709 -0.164 -0.404) 0.833 0.904 ( -0.938 0.991 0.551) 1.472 0.916 ( -0.423 0.595 0.109) 0.738 0.947 ( 2.468 6.166 0.207) 6.644 1.004 ( 0.734 4.138 1.501) 4.463 1.045 ( -0.822 4.045 1.150) 4.285 1.086 ( 0.799 4.211 -2.541) 4.983 1.160 ( -1.224 6.411 -2.240) 6.900 1.170 ( 2.925 3.955 -1.019) 5.023 1.219 ( -2.169 6.664 2.174) 7.338 1.357 ( -4.300 6.793 -0.034) 8.039 1.365 ( 3.416 4.195 -0.729) 5.459 1.408 ( 4.052 -1.764 -0.629) 4.464 1.518 ( -0.201 3.623 0.456) 3.657 1.545 ( -1.226 2.126 -0.311) 2.474 1.586 ( -5.086 4.625 0.568) 6.898 1.588 ( -2.243 0.293 -0.397) 2.297 1.626 ( 2.771 -1.712 -0.459) 3.289 1.650 ( 0.580 -2.493 -0.134) 2.563 1.667 ( -0.645 -1.067 0.960) 1.573 1.695 ( 1.031 -2.644 0.516) 2.884 1.731 ( 0.116 0.189 -0.692) 0.726 1.806 ( 1.900 1.243 0.864) 2.429 1.855 ( 3.556 3.341 0.392) 4.895 1.898 ( -0.337 0.717 0.581) 0.982 1.928 ( 2.842 0.027 -0.558) 2.896 1.959 ( 3.499 1.266 -0.522) 3.757 1.965 ( 2.148 -2.596 1.347) 3.629 2.005 ( 3.043 -0.493 0.950) 3.225 2.041 ( 0.457 -0.284 0.530) 0.755 2.132 ( 1.923 2.364 -0.458) 3.082 2.157 ( 2.349 2.786 -0.282) 3.655 2.195 ( 0.319 -0.044 -1.792) 1.820 2.328 ( -8.141 8.761 0.103) 11.959 2.352 ( -3.013 4.404 1.027) 5.434 2.384 ( -2.359 6.418 -1.410) 6.982 2.437 ( -8.851 9.202 0.365) 12.773 2.553 ( 0.682 -0.787 1.011) 1.451 2.568 ( 1.610 0.802 0.488) 1.864 2.644 ( 2.132 1.668 -1.063) 2.908 2.706 ( -2.460 2.428 0.594) 3.507 2.744 ( -0.920 -0.257 0.596) 1.126 2.790 ( 1.351 0.905 0.136) 1.632 2.816 ( -1.232 -1.753 -1.095) 2.406 2.836 ( -1.055 1.973 -0.039) 2.238 2.901 ( -0.675 -0.643 -1.337) 1.630 2.935 ( 1.789 -0.975 -0.131) 2.042 3.020 ( 3.716 1.744 -0.132) 4.107 3.035 ( 0.303 0.228 0.807) 0.892 3.282 ( -1.321 0.819 0.066) 1.555 3.317 ( -2.155 -0.250 -0.062) 2.170 3.535 ( -0.147 3.160 0.081) 3.165 3.542 ( -0.671 3.516 -0.046) 3.579 3.782 ( 0.590 -7.950 0.170) 7.974 3.800 ( 0.493 -8.097 -0.094) 8.112 4.290 ( 3.344 0.378 0.381) 3.387 4.323 ( 3.033 0.804 -0.148) 3.141 4.456 ( -5.692 2.732 -0.347) 6.323 4.514 ( -4.016 -0.043 1.061) 4.154 4.674 ( 0.845 -4.499 -1.217) 4.736 4.792 ( 2.058 -7.304 0.338) 7.596 7.949 ( 3.000 -2.895 0.192) 4.173 8.009 ( 1.352 -2.992 -0.353) 3.302 8.048 ( -2.954 -2.988 -0.022) 4.202 8.066 ( -2.245 -3.408 0.125) 4.083 8.217 ( -0.564 -2.050 -0.498) 2.184 8.289 ( 0.430 -3.740 0.471) 3.794 8.320 ( 2.838 2.000 0.435) 3.499 8.349 ( 3.905 2.150 -0.158) 4.461 8.472 ( -4.891 2.143 -0.347) 5.351 8.489 ( -3.776 1.615 0.671) 4.162 8.513 ( -0.623 -1.549 -0.377) 1.711 8.538 ( -1.608 -0.792 -0.133) 1.797 8.601 ( -0.229 1.538 -0.086) 1.557 8.659 ( 0.890 -0.361 0.370) 1.029 8.693 ( 3.635 5.088 -0.134) 6.255 8.820 ( 2.446 0.297 -0.114) 2.466 8.859 ( -0.773 2.035 -0.199) 2.186 8.917 ( -2.655 0.065 -0.212) 2.664 8.964 ( -2.726 6.656 0.125) 7.193 9.043 ( -0.680 4.958 -0.280) 5.012 9.054 ( 2.291 4.268 -0.022) 4.844 9.164 ( -0.784 2.739 -0.213) 2.857 9.172 ( 1.076 3.270 0.084) 3.444 9.176 ( -0.525 2.905 0.320) 2.969 9.329 ( 1.081 2.571 -0.380) 2.815 9.511 ( 6.363 1.565 2.893) 7.163 9.710 ( -0.112 -0.226 -1.133) 1.161 9.792 ( -0.177 -0.795 -1.141) 1.402 9.831 ( 1.367 -0.520 -0.758) 1.648 9.894 ( 1.140 -0.242 0.395) 1.230 9.920 ( -1.180 -0.956 0.513) 1.602 10.039 ( -5.634 -3.536 0.223) 6.655 ======================= Grid point 12 (9/34) ======================= q-point: (-0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.262 ( -0.000 12.854 0.000) 12.854 0.612 ( -0.000 15.406 0.000) 15.406 0.817 ( -0.000 21.136 0.000) 21.136 0.863 ( -0.000 5.058 0.000) 5.058 0.876 ( 0.000 -0.216 -0.000) 0.216 0.880 ( -0.000 1.162 0.000) 1.162 0.902 ( -0.000 1.020 0.000) 1.020 0.906 ( -0.000 2.645 0.000) 2.645 0.945 ( -0.000 6.045 0.000) 6.045 0.953 ( -0.000 4.235 0.000) 4.235 1.075 ( -0.000 3.951 0.000) 3.951 1.107 ( -0.000 5.086 0.000) 5.086 1.120 ( -0.000 3.126 0.000) 3.126 1.270 ( 0.000 -3.081 -0.000) 3.081 1.392 ( -0.000 4.256 0.000) 4.256 1.414 ( -0.000 6.004 0.000) 6.004 1.467 ( 0.000 -0.255 -0.000) 0.255 1.510 ( -0.000 2.271 0.000) 2.271 1.511 ( 0.000 -2.153 -0.000) 2.153 1.570 ( 0.000 -0.246 -0.000) 0.246 1.656 ( -0.000 1.528 0.000) 1.528 1.660 ( 0.000 -0.992 -0.000) 0.992 1.705 ( -0.000 1.552 0.000) 1.552 1.725 ( 0.000 -3.950 -0.000) 3.950 1.756 ( -0.000 0.113 0.000) 0.113 1.795 ( -0.000 1.834 0.000) 1.834 1.818 ( -0.000 0.308 0.000) 0.308 1.853 ( -0.000 6.696 0.000) 6.696 1.885 ( -0.000 4.263 0.000) 4.263 1.979 ( -0.000 9.494 0.000) 9.494 2.008 ( 0.000 -2.183 -0.000) 2.183 2.062 ( 0.000 -1.930 -0.000) 1.930 2.071 ( 0.000 -4.410 -0.000) 4.410 2.111 ( -0.000 2.171 0.000) 2.171 2.121 ( 0.000 -1.400 -0.000) 1.400 2.140 ( -0.000 2.254 0.000) 2.254 2.198 ( -0.000 2.598 0.000) 2.598 2.229 ( -0.000 7.053 0.000) 7.053 2.236 ( -0.000 5.279 0.000) 5.279 2.263 ( -0.000 4.877 0.000) 4.877 2.559 ( -0.000 2.975 0.000) 2.975 2.582 ( -0.000 2.489 0.000) 2.489 2.635 ( 0.000 -1.254 -0.000) 1.254 2.678 ( -0.000 2.464 0.000) 2.464 2.704 ( -0.000 0.138 0.000) 0.138 2.752 ( -0.000 2.073 0.000) 2.073 2.790 ( -0.000 2.063 0.000) 2.063 2.859 ( 0.000 -2.985 -0.000) 2.985 2.912 ( 0.000 -1.229 -0.000) 1.229 2.973 ( 0.000 -0.719 -0.000) 0.719 3.006 ( -0.000 1.669 0.000) 1.669 3.023 ( -0.000 1.520 0.000) 1.520 3.276 ( 0.000 -1.023 -0.000) 1.023 3.314 ( 0.000 -1.160 -0.000) 1.160 3.481 ( -0.000 2.990 0.000) 2.990 3.484 ( -0.000 3.049 0.000) 3.049 3.910 ( 0.000 -7.011 -0.000) 7.011 3.924 ( 0.000 -6.816 -0.000) 6.816 4.318 ( -0.000 0.811 0.000) 0.811 4.349 ( -0.000 1.951 0.000) 1.951 4.354 ( -0.000 1.696 0.000) 1.696 4.477 ( 0.000 -0.093 -0.000) 0.093 4.737 ( 0.000 -3.002 -0.000) 3.002 4.913 ( 0.000 -6.156 -0.000) 6.156 8.045 ( 0.000 -3.169 -0.000) 3.169 8.058 ( 0.000 -4.041 -0.000) 4.041 8.073 ( 0.000 -2.245 -0.000) 2.245 8.099 ( 0.000 -4.303 -0.000) 4.303 8.244 ( 0.000 -2.090 -0.000) 2.090 8.337 ( -0.000 3.167 0.000) 3.167 8.340 ( -0.000 1.491 0.000) 1.491 8.373 ( 0.000 -4.072 -0.000) 4.072 8.384 ( -0.000 4.214 0.000) 4.214 8.397 ( 0.000 -0.725 -0.000) 0.725 8.519 ( -0.000 3.797 0.000) 3.797 8.531 ( 0.000 -1.305 -0.000) 1.305 8.580 ( 0.000 -0.511 -0.000) 0.511 8.629 ( -0.000 4.228 0.000) 4.228 8.678 ( -0.000 4.089 0.000) 4.089 8.726 ( -0.000 8.399 0.000) 8.399 8.816 ( -0.000 4.523 0.000) 4.523 8.865 ( 0.000 -3.013 -0.000) 3.013 8.970 ( 0.000 -3.481 -0.000) 3.481 9.001 ( -0.000 1.155 0.000) 1.155 9.017 ( -0.000 2.807 0.000) 2.807 9.088 ( -0.000 3.595 0.000) 3.595 9.131 ( -0.000 2.861 0.000) 2.861 9.136 ( -0.000 2.920 0.000) 2.920 9.289 ( -0.000 3.242 0.000) 3.242 9.562 ( -0.000 1.093 0.000) 1.093 9.716 ( 0.000 -0.712 -0.000) 0.712 9.782 ( 0.000 -0.314 -0.000) 0.314 9.846 ( -0.000 1.148 0.000) 1.148 9.888 ( -0.000 2.498 0.000) 2.498 9.973 ( -0.000 0.093 0.000) 0.093 10.001 ( 0.000 -6.021 -0.000) 6.021 ======================= Grid point 15 (10/34) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.764 ( 7.250 0.000 1.401) 7.384 0.832 ( 1.988 0.000 -1.071) 2.258 0.876 ( -0.291 -0.000 0.369) 0.470 0.876 ( 0.181 0.000 -0.757) 0.778 0.902 ( -1.046 -0.000 0.722) 1.271 0.909 ( -0.322 -0.000 -0.563) 0.648 1.081 ( 4.188 0.000 -0.294) 4.199 1.084 ( 5.791 0.000 -1.122) 5.899 1.118 ( 2.691 0.000 0.520) 2.741 1.159 ( 1.986 0.000 0.268) 2.004 1.219 ( 9.502 0.000 -3.685) 10.192 1.317 ( 5.725 0.000 7.522) 9.453 1.318 ( 5.974 0.000 -2.938) 6.657 1.409 ( 7.030 0.000 0.871) 7.084 1.468 ( 3.075 0.000 1.102) 3.266 1.502 ( 1.747 0.000 -0.386) 1.789 1.508 ( -0.377 -0.000 0.302) 0.483 1.532 ( -1.100 -0.000 -1.327) 1.724 1.565 ( -1.733 -0.000 -0.473) 1.797 1.606 ( 1.928 0.000 1.236) 2.290 1.632 ( 2.814 0.000 -1.422) 3.153 1.638 ( -2.633 -0.000 -1.008) 2.820 1.643 ( 2.314 0.000 1.934) 3.016 1.658 ( 6.350 0.000 1.884) 6.624 1.714 ( -0.544 -0.000 0.098) 0.553 1.784 ( -3.107 -0.000 -2.189) 3.800 1.849 ( -2.173 -0.000 -0.497) 2.229 1.886 ( -5.530 -0.000 0.480) 5.550 1.892 ( -4.296 -0.000 -0.557) 4.332 1.903 ( -3.885 -0.000 -0.926) 3.994 1.978 ( -1.069 -0.000 -0.479) 1.171 2.005 ( 0.656 0.000 0.607) 0.894 2.196 ( 8.883 0.000 0.513) 8.897 2.223 ( 5.938 0.000 -1.461) 6.116 2.247 ( 4.966 0.000 2.488) 5.554 2.293 ( 5.938 0.000 0.227) 5.942 2.319 ( 3.504 0.000 -1.089) 3.670 2.405 ( 9.938 0.000 -3.607) 10.572 2.438 ( 5.284 0.000 0.456) 5.304 2.463 ( 6.861 0.000 -0.154) 6.863 2.562 ( -1.467 -0.000 3.344) 3.651 2.661 ( 1.476 0.000 -0.709) 1.638 2.670 ( -1.888 -0.000 0.042) 1.889 2.707 ( -3.646 -0.000 0.553) 3.688 2.774 ( 1.578 0.000 1.523) 2.193 2.811 ( 0.782 0.000 -0.864) 1.165 2.841 ( 3.145 0.000 -0.373) 3.167 2.869 ( 1.220 0.000 -1.598) 2.010 2.875 ( -2.258 -0.000 2.200) 3.153 2.908 ( -4.740 -0.000 -0.793) 4.806 3.064 ( 5.809 0.000 1.045) 5.903 3.108 ( 4.748 0.000 -1.234) 4.906 3.270 ( 1.275 0.000 -0.188) 1.289 3.293 ( 0.799 0.000 0.480) 0.932 3.605 ( 3.399 0.000 0.023) 3.399 3.605 ( 3.385 0.000 0.109) 3.387 3.658 ( -10.530 -0.000 -0.578) 10.546 3.666 ( -10.008 -0.000 0.416) 10.017 4.316 ( 1.110 0.000 1.251) 1.673 4.352 ( 1.524 0.000 -1.187) 1.932 4.417 ( 1.341 0.000 -0.086) 1.344 4.474 ( 0.403 0.000 -0.835) 0.928 4.605 ( -5.381 -0.000 2.687) 6.015 4.658 ( -8.162 -0.000 -1.722) 8.341 7.947 ( -2.438 -0.000 0.395) 2.470 7.947 ( -2.082 -0.000 -0.243) 2.097 7.990 ( -2.895 -0.000 -0.284) 2.908 7.992 ( -3.575 -0.000 0.159) 3.579 8.182 ( -0.817 -0.000 0.796) 1.141 8.201 ( -1.922 -0.000 -0.938) 2.139 8.379 ( 1.219 0.000 1.011) 1.584 8.401 ( 0.388 0.000 -0.871) 0.954 8.467 ( 3.491 0.000 -0.077) 3.492 8.474 ( 2.293 0.000 -0.077) 2.294 8.495 ( 0.082 0.000 0.414) 0.422 8.515 ( -0.749 -0.000 -0.340) 0.822 8.615 ( -1.672 -0.000 -0.055) 1.672 8.627 ( -3.070 -0.000 0.194) 3.076 8.807 ( 0.593 0.000 0.220) 0.633 8.826 ( -0.629 -0.000 -0.705) 0.945 8.883 ( 3.934 0.000 1.345) 4.157 8.923 ( 2.057 0.000 -0.215) 2.069 9.147 ( 4.270 0.000 0.301) 4.281 9.160 ( 6.292 0.000 -1.334) 6.432 9.180 ( 4.227 0.000 0.329) 4.240 9.188 ( 2.245 0.000 -0.340) 2.271 9.231 ( 3.118 0.000 0.589) 3.173 9.236 ( 2.929 0.000 -0.119) 2.931 9.436 ( 6.337 0.000 1.735) 6.571 9.565 ( 1.829 0.000 -3.096) 3.596 9.732 ( 0.742 0.000 0.679) 1.006 9.770 ( -0.763 -0.000 -0.788) 1.097 9.814 ( -2.670 -0.000 -1.529) 3.077 9.836 ( -0.016 -0.000 1.739) 1.739 9.878 ( -3.526 -0.000 1.186) 3.720 9.903 ( -2.188 -0.000 -0.487) 2.242 ======================= Grid point 16 (11/34) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.817 ( -2.849 5.781 0.106) 6.445 0.830 ( -0.063 1.803 0.141) 1.809 0.860 ( 2.010 0.291 -0.020) 2.031 0.866 ( 2.278 -0.022 0.171) 2.284 0.908 ( -0.634 -0.822 -0.287) 1.078 0.914 ( -0.043 -0.684 0.083) 0.690 1.080 ( 1.366 2.237 -0.456) 2.660 1.136 ( 3.205 3.892 0.139) 5.044 1.148 ( 1.518 2.411 1.248) 3.111 1.170 ( 2.693 0.248 -1.077) 2.911 1.333 ( 5.260 3.971 -0.190) 6.594 1.361 ( 5.114 4.079 0.439) 6.557 1.394 ( 0.012 7.607 -1.405) 7.736 1.403 ( 6.363 3.035 0.378) 7.060 1.449 ( 0.145 0.862 1.055) 1.370 1.486 ( -0.124 -1.046 1.170) 1.574 1.551 ( -2.900 0.927 -0.074) 3.046 1.569 ( -0.274 -2.729 0.637) 2.816 1.577 ( 1.737 0.120 -0.624) 1.849 1.601 ( -2.167 -2.299 -1.149) 3.362 1.619 ( -0.110 1.686 -1.039) 1.983 1.636 ( 3.528 -2.190 -0.236) 4.159 1.687 ( 1.058 1.089 -0.334) 1.555 1.717 ( -0.047 1.634 -0.043) 1.635 1.733 ( -3.477 0.574 0.972) 3.656 1.753 ( 0.588 -2.820 0.127) 2.884 1.802 ( -2.758 0.970 0.608) 2.986 1.810 ( 1.545 -4.382 0.702) 4.699 1.868 ( -2.172 -1.718 0.576) 2.828 1.886 ( -2.485 -2.442 -0.005) 3.484 1.964 ( 0.113 -0.828 -1.583) 1.790 2.015 ( -1.574 -1.644 -0.116) 2.279 2.255 ( 6.777 7.347 0.514) 10.008 2.276 ( 7.873 6.394 -0.250) 10.145 2.290 ( 6.854 4.436 -0.768) 8.200 2.305 ( 4.458 5.025 0.626) 6.747 2.415 ( 2.457 -0.528 0.874) 2.661 2.419 ( 0.259 1.437 -0.506) 1.545 2.541 ( -0.692 3.711 0.226) 3.782 2.557 ( 1.598 -0.134 0.362) 1.643 2.606 ( 1.580 -1.502 0.132) 2.184 2.622 ( -2.133 -1.024 -0.640) 2.451 2.653 ( 1.426 -0.651 0.225) 1.584 2.668 ( -0.795 1.826 -0.532) 2.062 2.796 ( -4.631 0.028 0.559) 4.664 2.803 ( -0.412 -0.199 0.104) 0.470 2.816 ( -3.805 0.870 -0.033) 3.904 2.841 ( 1.036 -2.008 -0.901) 2.432 2.871 ( 0.704 0.565 -0.297) 0.951 2.894 ( 0.211 -0.694 0.454) 0.856 3.124 ( 6.557 5.309 0.250) 8.441 3.139 ( 5.576 5.702 -0.114) 7.976 3.303 ( 0.825 -0.612 -0.235) 1.054 3.327 ( -1.128 -0.129 0.248) 1.162 3.546 ( -6.583 -5.145 0.003) 8.355 3.548 ( -6.712 -6.659 -0.053) 9.455 3.631 ( 1.267 1.830 0.095) 2.228 3.638 ( 1.322 1.724 0.005) 2.172 4.318 ( 2.433 2.164 0.338) 3.273 4.358 ( 3.015 1.774 -0.032) 3.498 4.492 ( 0.068 -5.186 -0.756) 5.241 4.496 ( -2.464 -1.166 0.212) 2.734 4.524 ( -5.766 -0.174 0.294) 5.776 4.581 ( -2.168 -5.079 0.008) 5.523 7.908 ( 0.660 0.319 0.093) 0.739 7.949 ( -0.916 -0.766 -0.131) 1.201 7.964 ( -1.755 -2.999 0.111) 3.477 7.970 ( -3.085 -1.933 -0.085) 3.642 8.174 ( -0.699 -0.514 -0.050) 0.869 8.198 ( -0.518 -2.054 0.041) 2.119 8.381 ( 1.027 1.552 0.189) 1.871 8.403 ( 1.513 0.530 -0.297) 1.631 8.474 ( 1.096 0.804 0.188) 1.372 8.485 ( 0.483 0.748 -0.104) 0.896 8.534 ( -0.479 -0.940 -0.004) 1.056 8.549 ( -1.446 -0.265 0.032) 1.470 8.583 ( -1.476 -1.149 0.122) 1.875 8.584 ( -0.433 -1.630 0.019) 1.686 8.798 ( -0.417 1.399 -0.421) 1.520 8.822 ( 0.204 -0.646 0.276) 0.732 8.928 ( 1.979 1.870 0.305) 2.740 8.939 ( 1.732 1.568 0.041) 2.336 9.163 ( 2.224 4.971 -0.353) 5.457 9.177 ( 3.204 2.722 0.060) 4.205 9.210 ( 1.098 2.611 -0.171) 2.838 9.225 ( 0.516 0.752 -0.090) 0.916 9.251 ( 1.502 1.867 0.073) 2.397 9.262 ( 1.205 1.648 0.081) 2.043 9.467 ( 2.093 7.276 -0.303) 7.577 9.559 ( 4.720 1.531 0.878) 5.039 9.744 ( -0.499 2.229 -0.238) 2.296 9.762 ( 1.030 -0.459 -0.720) 1.338 9.795 ( -1.943 -2.475 -0.583) 3.200 9.826 ( -1.055 -1.465 0.348) 1.838 9.865 ( 0.233 -2.821 0.288) 2.845 9.924 ( -3.760 -4.857 0.302) 6.150 ======================= Grid point 17 (12/34) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.647 ( -0.000 11.488 0.000) 11.488 0.807 ( -0.000 0.747 0.000) 0.747 0.867 ( -0.000 0.923 0.000) 0.923 0.887 ( -0.000 0.129 0.000) 0.129 0.895 ( -0.000 0.300 0.000) 0.300 0.918 ( -0.000 0.068 0.000) 0.068 1.069 ( -0.000 1.338 0.000) 1.338 1.077 ( -0.000 6.374 0.000) 6.374 1.111 ( -0.000 5.884 0.000) 5.884 1.156 ( -0.000 3.367 0.000) 3.367 1.263 ( -0.000 8.139 0.000) 8.139 1.292 ( -0.000 6.471 0.000) 6.471 1.313 ( -0.000 4.920 0.000) 4.920 1.389 ( -0.000 6.901 0.000) 6.901 1.476 ( -0.000 0.651 0.000) 0.651 1.477 ( -0.000 3.064 0.000) 3.064 1.495 ( -0.000 1.498 0.000) 1.498 1.547 ( 0.000 -1.839 -0.000) 1.839 1.569 ( -0.000 0.122 0.000) 0.122 1.630 ( -0.000 3.238 0.000) 3.238 1.631 ( 0.000 -1.022 -0.000) 1.022 1.641 ( -0.000 5.633 0.000) 5.633 1.659 ( 0.000 -2.824 -0.000) 2.824 1.697 ( 0.000 -1.747 -0.000) 1.747 1.699 ( -0.000 0.857 0.000) 0.857 1.814 ( 0.000 -2.649 -0.000) 2.649 1.861 ( 0.000 -4.262 -0.000) 4.262 1.877 ( 0.000 -1.676 -0.000) 1.676 1.881 ( 0.000 -5.527 -0.000) 5.527 1.921 ( 0.000 -3.511 -0.000) 3.511 1.976 ( 0.000 -1.761 -0.000) 1.761 2.020 ( 0.000 -0.534 -0.000) 0.534 2.204 ( -0.000 8.792 0.000) 8.792 2.239 ( -0.000 5.438 0.000) 5.438 2.271 ( -0.000 8.012 0.000) 8.012 2.280 ( -0.000 6.217 0.000) 6.217 2.351 ( -0.000 3.599 0.000) 3.599 2.407 ( -0.000 7.031 0.000) 7.031 2.461 ( -0.000 7.528 0.000) 7.528 2.475 ( -0.000 7.174 0.000) 7.174 2.512 ( 0.000 -2.811 -0.000) 2.811 2.654 ( -0.000 0.066 0.000) 0.066 2.671 ( -0.000 4.621 0.000) 4.621 2.684 ( 0.000 -1.466 -0.000) 1.466 2.744 ( 0.000 -4.289 -0.000) 4.289 2.749 ( -0.000 2.705 0.000) 2.705 2.843 ( -0.000 2.482 0.000) 2.482 2.860 ( 0.000 -2.973 -0.000) 2.973 2.878 ( -0.000 2.173 0.000) 2.173 2.908 ( 0.000 -3.616 -0.000) 3.616 3.087 ( -0.000 4.807 0.000) 4.807 3.114 ( -0.000 5.174 0.000) 5.174 3.282 ( -0.000 1.354 0.000) 1.354 3.288 ( 0.000 -0.007 -0.000) 0.007 3.592 ( -0.000 3.822 0.000) 3.822 3.599 ( -0.000 4.001 0.000) 4.001 3.642 ( 0.000 -10.218 -0.000) 10.218 3.656 ( 0.000 -10.468 -0.000) 10.468 4.329 ( -0.000 0.223 0.000) 0.223 4.390 ( -0.000 0.953 0.000) 0.953 4.410 ( -0.000 1.796 0.000) 1.796 4.477 ( -0.000 0.100 0.000) 0.100 4.596 ( 0.000 -6.263 -0.000) 6.263 4.686 ( 0.000 -8.271 -0.000) 8.271 7.954 ( 0.000 -2.376 -0.000) 2.376 7.956 ( 0.000 -2.409 -0.000) 2.409 7.982 ( 0.000 -3.084 -0.000) 3.084 7.988 ( 0.000 -2.961 -0.000) 2.961 8.184 ( 0.000 -1.535 -0.000) 1.535 8.237 ( 0.000 -3.341 -0.000) 3.341 8.374 ( -0.000 1.178 0.000) 1.178 8.415 ( -0.000 0.835 0.000) 0.835 8.474 ( -0.000 3.543 0.000) 3.543 8.486 ( 0.000 -0.813 -0.000) 0.813 8.490 ( -0.000 2.397 0.000) 2.397 8.503 ( 0.000 -1.129 -0.000) 1.129 8.606 ( 0.000 -0.917 -0.000) 0.917 8.638 ( 0.000 -3.268 -0.000) 3.268 8.771 ( -0.000 1.912 0.000) 1.912 8.838 ( 0.000 -0.955 -0.000) 0.955 8.888 ( -0.000 3.928 0.000) 3.928 8.925 ( -0.000 2.216 0.000) 2.216 9.091 ( -0.000 10.735 0.000) 10.735 9.108 ( -0.000 5.213 0.000) 5.213 9.162 ( -0.000 4.664 0.000) 4.664 9.185 ( -0.000 2.641 0.000) 2.641 9.224 ( -0.000 2.987 0.000) 2.987 9.236 ( -0.000 3.098 0.000) 3.098 9.387 ( -0.000 4.323 0.000) 4.323 9.597 ( -0.000 1.050 0.000) 1.050 9.710 ( -0.000 0.931 0.000) 0.931 9.773 ( 0.000 -0.475 -0.000) 0.475 9.830 ( 0.000 -4.353 -0.000) 4.353 9.844 ( 0.000 -1.183 -0.000) 1.183 9.918 ( 0.000 -1.140 -0.000) 1.140 9.937 ( 0.000 -3.352 -0.000) 3.352 ======================= Grid point 23 (13/34) ======================= q-point: (-0.50 0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.860 ( 0.000 -0.000 -0.000) 0.000 0.862 ( -0.000 0.000 0.000) 0.000 0.873 ( 0.000 -0.000 -0.000) 0.000 0.885 ( 0.000 -0.000 -0.000) 0.000 0.893 ( 0.000 -0.000 -0.000) 0.000 0.895 ( 0.000 -0.000 -0.000) 0.000 1.121 ( 0.000 -0.000 -0.000) 0.000 1.126 ( -0.000 0.000 0.000) 0.000 1.205 ( 0.000 -0.000 -0.000) 0.000 1.206 ( -0.000 0.000 0.000) 0.000 1.461 ( -0.000 0.000 0.000) 0.000 1.463 ( 0.000 -0.000 -0.000) 0.000 1.465 ( -0.000 0.000 0.000) 0.000 1.469 ( 0.000 -0.000 -0.000) 0.000 1.480 ( 0.000 -0.000 -0.000) 0.000 1.493 ( 0.000 -0.000 -0.000) 0.000 1.516 ( 0.000 -0.000 -0.000) 0.000 1.541 ( 0.000 -0.000 -0.000) 0.000 1.544 ( 0.000 -0.000 -0.000) 0.000 1.571 ( -0.000 0.000 0.000) 0.000 1.592 ( 0.000 -0.000 -0.000) 0.000 1.615 ( -0.000 0.000 0.000) 0.000 1.690 ( 0.000 -0.000 -0.000) 0.000 1.706 ( 0.000 -0.000 -0.000) 0.000 1.764 ( -0.000 0.000 0.000) 0.000 1.768 ( 0.000 -0.000 -0.000) 0.000 1.775 ( 0.000 -0.000 -0.000) 0.000 1.783 ( -0.000 0.000 0.000) 0.000 1.830 ( 0.000 -0.000 -0.000) 0.000 1.835 ( -0.000 0.000 0.000) 0.000 1.970 ( -0.000 0.000 0.000) 0.000 1.971 ( 0.000 -0.000 -0.000) 0.000 2.364 ( 0.000 -0.000 -0.000) 0.000 2.367 ( 0.000 -0.000 -0.000) 0.000 2.370 ( 0.000 -0.000 -0.000) 0.000 2.383 ( 0.000 -0.000 -0.000) 0.000 2.456 ( 0.000 -0.000 -0.000) 0.000 2.470 ( 0.000 -0.000 -0.000) 0.000 2.563 ( 0.000 -0.000 -0.000) 0.000 2.584 ( -0.000 0.000 0.000) 0.000 2.602 ( 0.000 -0.000 -0.000) 0.000 2.621 ( 0.000 -0.000 -0.000) 0.000 2.666 ( 0.000 -0.000 -0.000) 0.000 2.679 ( 0.000 -0.000 -0.000) 0.000 2.742 ( 0.000 -0.000 -0.000) 0.000 2.747 ( -0.000 0.000 0.000) 0.000 2.812 ( -0.000 0.000 0.000) 0.000 2.815 ( 0.000 -0.000 -0.000) 0.000 2.892 ( 0.000 -0.000 -0.000) 0.000 2.893 ( -0.000 0.000 0.000) 0.000 3.303 ( 0.000 -0.000 -0.000) 0.000 3.307 ( 0.000 -0.000 -0.000) 0.000 3.315 ( 0.000 -0.000 -0.000) 0.000 3.318 ( -0.000 0.000 0.000) 0.000 3.356 ( 0.000 -0.000 -0.000) 0.000 3.357 ( -0.000 0.000 0.000) 0.000 3.664 ( 0.000 -0.000 -0.000) 0.000 3.666 ( 0.000 -0.000 -0.000) 0.000 4.390 ( 0.000 -0.000 -0.000) 0.000 4.398 ( 0.000 -0.000 -0.000) 0.000 4.440 ( 0.000 -0.000 -0.000) 0.000 4.460 ( 0.000 -0.000 -0.000) 0.000 4.479 ( 0.000 -0.000 -0.000) 0.000 4.496 ( -0.000 0.000 0.000) 0.000 7.924 ( 0.000 -0.000 -0.000) 0.000 7.925 ( -0.000 0.000 0.000) 0.000 7.929 ( 0.000 -0.000 -0.000) 0.000 7.929 ( 0.000 -0.000 -0.000) 0.000 8.171 ( -0.000 0.000 0.000) 0.000 8.172 ( 0.000 -0.000 -0.000) 0.000 8.399 ( -0.000 0.000 0.000) 0.000 8.401 ( 0.000 -0.000 -0.000) 0.000 8.522 ( 0.000 -0.000 -0.000) 0.000 8.522 ( 0.000 -0.000 -0.000) 0.000 8.533 ( 0.000 -0.000 -0.000) 0.000 8.534 ( -0.000 0.000 0.000) 0.000 8.541 ( -0.000 0.000 0.000) 0.000 8.542 ( 0.000 -0.000 -0.000) 0.000 8.809 ( 0.000 -0.000 -0.000) 0.000 8.809 ( -0.000 0.000 0.000) 0.000 8.965 ( -0.000 0.000 0.000) 0.000 8.966 ( 0.000 -0.000 -0.000) 0.000 9.213 ( 0.000 -0.000 -0.000) 0.000 9.226 ( 0.000 -0.000 -0.000) 0.000 9.230 ( 0.000 -0.000 -0.000) 0.000 9.249 ( 0.000 -0.000 -0.000) 0.000 9.279 ( 0.000 -0.000 -0.000) 0.000 9.284 ( 0.000 -0.000 -0.000) 0.000 9.583 ( 0.000 -0.000 -0.000) 0.000 9.588 ( -0.000 0.000 0.000) 0.000 9.756 ( 0.000 -0.000 -0.000) 0.000 9.763 ( -0.000 0.000 0.000) 0.000 9.778 ( 0.000 -0.000 -0.000) 0.000 9.781 ( 0.000 -0.000 -0.000) 0.000 9.846 ( 0.000 -0.000 -0.000) 0.000 9.846 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 39 (14/34) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.333 ( -1.182 -0.000 13.699) 13.750 0.336 ( 3.095 0.000 13.770) 14.114 0.619 ( -8.151 -0.000 11.335) 13.961 0.670 ( -0.256 -0.000 -8.111) 8.115 0.720 ( 5.705 0.000 11.995) 13.283 0.835 ( 0.932 0.000 1.009) 1.373 0.841 ( 1.585 0.000 1.161) 1.965 0.886 ( -0.490 -0.000 -0.411) 0.640 0.887 ( -0.022 -0.000 -0.390) 0.390 0.914 ( 0.500 0.000 0.375) 0.625 0.917 ( -0.006 -0.000 0.407) 0.407 0.970 ( -0.612 -0.000 -2.594) 2.665 0.973 ( -1.124 -0.000 -2.621) 2.852 1.285 ( 0.660 0.000 -18.377) 18.388 1.300 ( -0.148 -0.000 -0.154) 0.213 1.306 ( -0.623 -0.000 -8.220) 8.244 1.417 ( -0.126 -0.000 2.625) 2.628 1.418 ( -0.635 -0.000 2.594) 2.670 1.512 ( -1.200 -0.000 2.373) 2.659 1.574 ( 0.959 0.000 -2.085) 2.295 1.582 ( -2.881 -0.000 -1.000) 3.050 1.587 ( 1.482 0.000 -0.334) 1.519 1.664 ( 1.057 0.000 0.179) 1.072 1.671 ( -0.739 -0.000 -0.421) 0.851 1.742 ( 1.236 0.000 -0.373) 1.291 1.749 ( -0.644 -0.000 -0.928) 1.130 1.762 ( -0.537 -0.000 0.255) 0.594 1.767 ( 0.861 0.000 -0.136) 0.872 1.878 ( -3.533 0.000 -0.004) 3.533 1.878 ( 3.478 0.000 -0.022) 3.478 2.034 ( 0.322 0.000 0.443) 0.548 2.041 ( -1.168 -0.000 -0.023) 1.168 2.048 ( 3.628 0.000 -0.056) 3.629 2.055 ( -2.143 -0.000 -0.598) 2.225 2.158 ( 0.618 0.000 -0.511) 0.802 2.165 ( -0.035 -0.000 -0.729) 0.730 2.173 ( 0.296 0.000 0.783) 0.837 2.177 ( 0.021 0.000 0.692) 0.693 2.314 ( 0.867 0.000 10.944) 10.978 2.452 ( -0.255 -0.000 -0.660) 0.708 2.454 ( -0.489 -0.000 -0.007) 0.489 2.459 ( -0.162 -0.000 -2.745) 2.750 2.656 ( 0.244 0.000 -0.076) 0.256 2.657 ( -0.606 -0.000 -0.058) 0.609 2.710 ( 0.227 0.000 0.046) 0.232 2.711 ( -0.237 -0.000 0.241) 0.338 2.731 ( -0.421 -0.000 5.147) 5.164 2.857 ( 0.224 0.000 -5.482) 5.486 2.937 ( -0.526 -0.000 0.081) 0.532 2.938 ( 0.696 0.000 0.034) 0.697 2.976 ( 0.585 0.000 0.048) 0.587 2.978 ( -0.544 -0.000 -0.012) 0.544 3.343 ( -0.063 -0.000 1.001) 1.002 3.366 ( -0.148 -0.000 -1.034) 1.044 3.434 ( 0.183 0.000 0.035) 0.186 3.435 ( -0.175 -0.000 -0.038) 0.179 4.021 ( -0.091 -0.000 0.067) 0.114 4.026 ( 0.008 0.000 -0.336) 0.336 4.302 ( 0.577 0.000 0.020) 0.578 4.304 ( -0.447 -0.000 -0.003) 0.447 4.313 ( -0.184 -0.000 0.009) 0.184 4.316 ( 0.151 0.000 -0.050) 0.159 5.017 ( -0.297 -0.000 0.306) 0.426 5.024 ( 0.001 0.000 -0.277) 0.277 8.104 ( 0.050 0.000 0.017) 0.053 8.106 ( -0.062 -0.000 -0.123) 0.138 8.189 ( 1.146 0.000 0.087) 1.149 8.191 ( -0.004 -0.000 -0.085) 0.085 8.260 ( 0.104 0.000 0.248) 0.269 8.261 ( -2.394 -0.000 0.175) 2.401 8.270 ( 1.055 0.000 -0.142) 1.065 8.271 ( -0.632 -0.000 -0.273) 0.688 8.450 ( -0.147 -0.000 0.032) 0.150 8.451 ( 0.271 0.000 0.000) 0.271 8.554 ( -1.010 -0.000 0.276) 1.047 8.563 ( 3.661 0.000 -0.637) 3.716 8.587 ( 0.424 0.000 0.112) 0.439 8.588 ( -2.674 -0.000 -0.048) 2.674 8.594 ( -0.425 -0.000 -0.054) 0.428 8.595 ( 0.157 0.000 -0.059) 0.168 8.637 ( -1.674 -0.000 2.801) 3.264 8.708 ( 2.117 0.000 -3.796) 4.346 9.001 ( -0.105 -0.000 0.057) 0.119 9.002 ( 0.093 0.000 -0.036) 0.099 9.043 ( -3.272 -0.000 5.236) 6.174 9.080 ( 1.204 0.000 -0.105) 1.209 9.081 ( 0.382 0.000 0.058) 0.386 9.084 ( 0.277 0.000 0.010) 0.277 9.087 ( 3.439 0.000 0.308) 3.453 9.157 ( -1.801 -0.000 -4.228) 4.595 9.810 ( 0.129 0.000 -0.014) 0.130 9.810 ( 0.446 0.000 -0.035) 0.448 9.812 ( -0.447 -0.000 0.046) 0.450 9.812 ( -0.510 -0.000 0.010) 0.510 10.128 ( 0.090 0.000 1.547) 1.549 10.161 ( 0.300 0.000 -1.365) 1.397 ======================= Grid point 40 (15/34) ======================= q-point: ( 0.17 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.474 ( 2.166 -6.823 8.669) 11.242 0.484 ( 6.119 1.101 13.645) 14.995 0.689 ( 2.839 -1.714 -7.176) 7.905 0.731 ( 10.345 -10.619 -6.249) 16.088 0.875 ( 0.298 0.196 0.294) 0.462 0.887 ( 0.814 -1.436 0.253) 1.670 0.896 ( 0.994 -0.264 0.093) 1.032 0.904 ( 0.767 -0.345 -0.012) 0.842 0.927 ( 0.929 -1.541 0.905) 2.014 0.935 ( 3.367 -0.945 2.470) 4.281 0.993 ( 2.287 -3.468 -3.822) 5.645 1.019 ( 5.753 -6.888 10.680) 13.950 1.068 ( 7.048 -6.745 -2.765) 10.140 1.274 ( 1.717 -0.855 -4.006) 4.441 1.296 ( 1.446 -3.715 -7.519) 8.510 1.409 ( 6.033 -6.153 -0.384) 8.625 1.433 ( 1.039 -0.044 1.599) 1.907 1.479 ( -1.583 1.550 1.231) 2.535 1.513 ( 4.014 -2.878 -1.653) 5.208 1.565 ( -0.165 -2.046 -1.948) 2.830 1.583 ( 1.371 -1.104 -1.475) 2.296 1.621 ( 1.130 -0.015 -0.129) 1.138 1.668 ( -0.105 -0.407 -0.550) 0.692 1.696 ( 1.923 -1.031 0.732) 2.301 1.734 ( -2.749 1.541 0.427) 3.180 1.743 ( -1.512 -0.738 -0.597) 1.785 1.782 ( -2.113 -0.091 -0.895) 2.296 1.820 ( 1.113 0.226 0.305) 1.176 1.832 ( -0.196 -1.105 0.068) 1.124 1.926 ( 8.807 -9.354 -0.548) 12.859 2.004 ( -1.249 2.768 -0.479) 3.074 2.053 ( -0.384 -0.090 -0.780) 0.874 2.098 ( -2.411 3.901 -0.447) 4.608 2.100 ( -2.544 2.574 0.491) 3.652 2.146 ( 0.962 0.897 -0.670) 1.476 2.150 ( 4.346 -3.403 -0.419) 5.536 2.187 ( 1.877 -3.412 -0.056) 3.895 2.211 ( 5.170 -3.614 -0.232) 6.312 2.296 ( -3.524 3.187 4.226) 6.359 2.336 ( -1.400 0.962 2.711) 3.199 2.516 ( 2.605 -3.230 0.108) 4.151 2.526 ( 2.990 -2.544 0.217) 3.932 2.643 ( -0.241 0.526 -0.320) 0.661 2.696 ( 0.058 0.842 0.427) 0.946 2.704 ( -1.416 0.967 4.440) 4.760 2.760 ( 2.643 -2.050 0.057) 3.345 2.798 ( 4.050 -3.578 -0.348) 5.415 2.830 ( -0.005 0.211 -4.663) 4.668 2.914 ( -1.712 0.879 -0.049) 1.925 2.956 ( -1.563 1.155 -0.084) 1.945 2.993 ( 2.527 -2.132 -0.688) 3.377 3.005 ( 1.356 -1.449 0.163) 1.991 3.303 ( -1.876 2.066 0.926) 2.940 3.338 ( -1.005 0.597 -0.260) 1.197 3.461 ( 1.905 -1.473 -0.051) 2.409 3.464 ( 2.013 -1.424 0.149) 2.471 3.967 ( -3.288 3.521 0.234) 4.823 3.973 ( -3.266 3.255 -0.324) 4.622 4.286 ( -1.196 0.823 -0.014) 1.452 4.307 ( -0.699 0.216 0.042) 0.733 4.363 ( 2.999 -3.114 0.235) 4.330 4.400 ( 4.374 -4.385 -2.414) 6.648 4.907 ( -5.213 4.757 4.414) 8.324 4.944 ( -4.572 3.879 -1.129) 6.101 8.054 ( -3.461 3.321 0.185) 4.800 8.079 ( -1.518 1.369 -0.273) 2.062 8.139 ( -1.051 1.350 0.464) 1.773 8.159 ( -0.956 2.667 0.002) 2.833 8.261 ( -0.767 -0.784 0.382) 1.162 8.277 ( -0.764 -1.784 0.151) 1.947 8.303 ( 0.496 0.055 1.455) 1.539 8.344 ( -0.184 -0.033 -1.304) 1.317 8.451 ( 0.565 -0.773 0.716) 1.195 8.460 ( -0.019 -1.403 0.406) 1.461 8.480 ( 3.234 -0.808 -0.341) 3.350 8.558 ( -0.662 0.012 0.956) 1.163 8.577 ( -0.202 0.327 -0.929) 1.006 8.610 ( 1.802 -0.006 -0.133) 1.807 8.618 ( -0.513 -3.960 0.080) 3.993 8.653 ( 8.370 -2.163 -1.299) 8.742 8.739 ( 5.364 -4.614 0.615) 7.102 8.926 ( -3.142 3.064 2.094) 4.863 8.967 ( 2.249 -2.241 -4.239) 5.296 8.998 ( 0.103 0.479 -0.097) 0.499 9.003 ( 0.068 -0.629 -0.100) 0.641 9.018 ( 3.534 -1.960 -1.637) 4.360 9.099 ( 1.157 -1.033 0.091) 1.553 9.108 ( 1.191 -1.101 -0.083) 1.624 9.241 ( 3.305 -3.761 -0.494) 5.031 9.262 ( 5.648 -4.893 -3.516) 8.259 9.768 ( -1.190 1.105 0.521) 1.705 9.814 ( 1.422 0.454 0.023) 1.493 9.834 ( -0.809 -2.860 -0.050) 2.973 9.865 ( 1.075 -2.673 0.014) 2.881 9.985 ( -7.314 7.456 1.872) 10.611 10.149 ( 0.295 0.136 0.369) 0.492 ======================= Grid point 41 (16/34) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.595 ( 7.580 -4.401 1.769) 8.942 0.678 ( 6.139 -4.136 6.012) 9.536 0.744 ( 3.221 -2.237 -6.297) 7.418 0.846 ( -1.416 2.253 0.048) 2.661 0.887 ( 1.257 -0.514 -1.326) 1.898 0.898 ( 0.349 -1.149 -1.884) 2.234 0.913 ( -0.135 -0.629 -0.219) 0.680 0.927 ( 0.202 -1.149 -1.283) 1.734 1.016 ( 4.356 -4.918 0.112) 6.571 1.043 ( 4.100 -3.325 2.153) 5.701 1.136 ( 1.605 -1.675 -2.483) 3.398 1.150 ( 4.216 -0.214 0.331) 4.234 1.173 ( 2.908 -5.680 1.276) 6.507 1.231 ( -2.765 1.818 -0.133) 3.312 1.397 ( -2.839 2.866 -0.603) 4.079 1.453 ( -0.261 0.281 0.502) 0.632 1.524 ( 6.542 -7.869 3.380) 10.777 1.562 ( 3.034 -2.050 -0.182) 3.667 1.593 ( 2.471 -1.994 0.672) 3.245 1.597 ( 3.111 -3.474 -0.223) 4.668 1.619 ( -0.017 -0.338 0.620) 0.706 1.648 ( -2.252 -1.591 0.942) 2.914 1.667 ( 1.454 -1.481 -0.942) 2.279 1.702 ( -0.515 -0.935 0.747) 1.303 1.730 ( 0.001 2.312 -0.031) 2.313 1.742 ( 1.935 0.672 0.390) 2.085 1.774 ( 0.317 -3.303 -1.640) 3.702 1.794 ( 2.345 -1.437 -1.456) 3.112 1.895 ( -1.698 2.881 0.155) 3.348 1.959 ( -0.685 -0.103 0.540) 0.878 1.963 ( -3.336 3.616 0.635) 4.961 1.994 ( -2.882 3.280 0.363) 4.381 2.004 ( -2.876 2.463 -0.558) 3.828 2.098 ( 0.194 -1.352 -0.288) 1.396 2.153 ( -0.560 1.382 -0.521) 1.579 2.220 ( -2.156 1.882 -1.785) 3.373 2.310 ( 4.938 -4.682 -0.230) 6.809 2.343 ( 9.540 -9.552 0.088) 13.500 2.367 ( 3.670 -5.199 0.091) 6.364 2.421 ( 5.972 -5.907 -0.388) 8.409 2.548 ( 0.777 0.543 -0.715) 1.187 2.567 ( 0.715 0.204 1.051) 1.288 2.663 ( -1.212 2.219 3.187) 4.068 2.683 ( 1.880 -2.189 0.979) 3.047 2.729 ( 1.717 -2.385 -0.033) 2.939 2.773 ( -1.406 1.900 -2.394) 3.364 2.815 ( 1.782 1.115 -0.134) 2.106 2.867 ( -0.875 -1.259 -0.914) 1.785 2.897 ( -2.345 2.331 -0.230) 3.315 2.926 ( 1.784 -2.583 -0.202) 3.146 3.010 ( -0.807 1.579 -1.268) 2.180 3.034 ( 0.113 0.265 1.785) 1.808 3.288 ( 0.502 -1.149 0.674) 1.424 3.327 ( 0.468 -0.551 -0.707) 1.011 3.519 ( 1.931 -1.550 0.300) 2.494 3.525 ( 2.128 -1.800 -0.065) 2.788 3.844 ( -3.816 4.523 0.277) 5.925 3.856 ( -3.948 3.797 -0.283) 5.485 4.251 ( -1.308 0.895 0.165) 1.593 4.288 ( -0.963 0.422 -0.108) 1.057 4.479 ( 4.365 -4.329 -0.149) 6.149 4.515 ( 3.587 -3.687 -0.279) 5.152 4.784 ( -4.634 4.393 3.046) 7.075 4.795 ( -5.023 4.052 -2.045) 6.770 7.948 ( -3.107 2.956 0.234) 4.295 8.018 ( -2.176 2.113 -0.553) 3.083 8.116 ( -0.520 1.020 0.122) 1.151 8.118 ( -0.334 0.654 0.075) 0.738 8.263 ( -0.738 -0.689 0.888) 1.344 8.277 ( -2.014 -0.741 -0.467) 2.196 8.286 ( -1.139 1.269 -1.281) 2.133 8.293 ( -0.298 1.765 1.842) 2.568 8.507 ( -0.023 -2.254 -0.001) 2.254 8.512 ( 1.890 -2.862 0.116) 3.432 8.549 ( 0.152 -0.246 0.022) 0.290 8.551 ( 1.952 -1.640 0.176) 2.555 8.591 ( 2.161 -1.043 -0.266) 2.414 8.637 ( 2.854 0.836 -0.187) 2.979 8.660 ( 0.893 -0.483 -0.005) 1.016 8.744 ( -0.490 0.515 -0.315) 0.778 8.857 ( -0.318 -0.001 0.937) 0.989 8.918 ( -0.963 1.358 -1.225) 2.067 8.972 ( 6.727 -7.786 -0.102) 10.290 9.010 ( 3.820 0.219 -0.001) 3.826 9.017 ( 0.632 -0.419 -0.095) 0.764 9.129 ( 0.730 -1.044 -0.009) 1.273 9.133 ( 1.056 -0.953 -0.098) 1.425 9.168 ( 3.705 -2.489 -0.247) 4.470 9.297 ( -0.274 -0.131 -0.333) 0.451 9.356 ( 2.198 -1.830 -0.685) 2.941 9.742 ( -0.760 0.599 0.689) 1.188 9.802 ( -4.236 3.787 -1.507) 5.878 9.833 ( 1.080 -0.004 0.016) 1.080 9.864 ( -0.319 -2.006 -0.071) 2.032 9.926 ( 0.546 -2.333 1.161) 2.663 10.137 ( -0.510 1.177 0.190) 1.297 ======================= Grid point 42 (17/34) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.740 ( -2.151 3.402 1.131) 4.181 0.777 ( 4.222 -1.436 -0.753) 4.523 0.810 ( 1.968 -1.102 -1.681) 2.813 0.842 ( 0.098 -5.033 -0.735) 5.087 0.870 ( -0.254 0.009 -1.780) 1.798 0.906 ( -1.621 2.920 -2.321) 4.067 0.916 ( -0.650 0.469 -0.408) 0.899 0.924 ( 0.426 0.051 -0.374) 0.569 1.034 ( -1.472 0.791 1.556) 2.284 1.102 ( 0.853 -1.981 0.580) 2.233 1.127 ( -0.233 0.098 -0.085) 0.267 1.158 ( -0.841 0.509 0.466) 1.088 1.257 ( 0.463 0.057 -0.454) 0.651 1.297 ( -0.779 0.718 0.604) 1.220 1.350 ( 5.617 -3.900 0.552) 6.860 1.377 ( -5.203 4.035 -0.403) 6.596 1.590 ( 0.386 0.065 -0.127) 0.412 1.604 ( -1.212 0.228 -0.352) 1.283 1.618 ( 0.830 0.316 -0.343) 0.952 1.641 ( -2.925 -0.923 1.315) 3.338 1.654 ( 1.258 3.116 0.057) 3.361 1.671 ( 0.139 -2.707 0.516) 2.759 1.676 ( 0.471 -0.481 1.767) 1.891 1.712 ( -3.173 6.879 2.915) 8.117 1.753 ( 3.426 -2.033 0.095) 3.985 1.766 ( 0.925 -1.218 -0.392) 1.579 1.780 ( -0.880 -1.178 -0.197) 1.483 1.826 ( -1.539 1.150 -0.349) 1.953 1.852 ( -1.419 2.315 2.372) 3.605 1.905 ( 4.040 -4.692 4.301) 7.539 1.940 ( -0.147 0.099 -0.140) 0.225 1.948 ( 0.419 -1.631 -1.477) 2.239 2.037 ( 3.210 -3.351 -3.554) 5.846 2.095 ( -3.206 2.601 -3.716) 5.554 2.119 ( 0.578 -0.747 -0.185) 0.962 2.150 ( -0.961 1.696 -0.182) 1.958 2.359 ( 0.125 -0.039 -0.718) 0.730 2.413 ( -0.286 0.511 0.831) 1.016 2.541 ( -0.029 1.088 1.709) 2.026 2.555 ( -1.298 1.889 -0.157) 2.297 2.585 ( 2.114 -2.419 -0.626) 3.272 2.608 ( -1.017 -0.030 1.958) 2.207 2.650 ( 5.376 -6.193 -1.205) 8.289 2.665 ( -4.437 5.227 -2.046) 7.155 2.728 ( 0.390 -0.214 -0.087) 0.453 2.773 ( -0.045 0.095 0.237) 0.259 2.823 ( 2.133 -1.216 0.056) 2.456 2.828 ( -1.848 1.205 -0.116) 2.210 2.895 ( 0.942 -1.762 -0.865) 2.178 2.907 ( -2.304 1.894 -1.990) 3.585 2.992 ( -1.241 2.182 1.873) 3.132 3.032 ( 1.317 -1.509 1.056) 2.264 3.303 ( -0.184 0.144 -0.276) 0.361 3.358 ( 0.328 -0.244 0.174) 0.444 3.545 ( -0.136 0.120 0.676) 0.700 3.557 ( -0.077 -0.067 -0.363) 0.377 3.772 ( 0.201 -0.046 -0.115) 0.236 3.787 ( -0.092 0.006 0.017) 0.094 4.234 ( 0.243 0.079 0.207) 0.329 4.274 ( -0.151 -0.053 -0.186) 0.246 4.596 ( 1.953 -1.808 0.676) 2.745 4.606 ( 0.538 -0.384 0.229) 0.699 4.635 ( -3.138 2.898 -0.753) 4.337 4.721 ( 0.501 -0.641 0.343) 0.883 7.901 ( 0.092 -0.059 0.168) 0.201 7.979 ( -0.082 -0.044 -0.587) 0.595 8.102 ( -0.118 0.261 -0.049) 0.291 8.114 ( 0.083 -0.144 0.189) 0.252 8.241 ( -0.501 0.520 0.491) 0.873 8.272 ( 0.128 0.347 0.020) 0.370 8.275 ( -0.144 0.206 0.085) 0.265 8.285 ( 0.567 -1.110 0.197) 1.262 8.520 ( 0.205 -0.112 -0.186) 0.299 8.538 ( -0.148 0.102 0.293) 0.344 8.573 ( -1.047 0.962 0.103) 1.426 8.586 ( 1.079 -1.389 -0.078) 1.761 8.636 ( 0.379 4.557 0.232) 4.579 8.641 ( 0.154 -2.791 0.148) 2.800 8.680 ( -5.509 -1.283 0.167) 5.659 8.690 ( 4.697 0.158 -0.590) 4.736 8.877 ( -0.721 0.910 -0.692) 1.352 8.896 ( 0.833 -0.919 0.067) 1.243 9.013 ( -0.103 -0.319 0.128) 0.359 9.025 ( 0.056 0.277 -0.137) 0.314 9.140 ( -0.022 0.263 0.010) 0.264 9.141 ( -0.043 -0.284 -0.043) 0.291 9.184 ( 1.155 -0.832 -0.051) 1.424 9.187 ( -1.331 0.776 0.127) 1.546 9.266 ( -0.007 0.080 -0.284) 0.295 9.398 ( 1.147 -0.738 0.106) 1.368 9.717 ( -0.905 1.017 -0.043) 1.362 9.743 ( 0.263 -0.519 -1.022) 1.177 9.844 ( -0.015 -0.032 0.037) 0.051 9.877 ( -0.018 0.003 -0.058) 0.061 9.955 ( 0.059 -0.135 0.602) 0.620 10.119 ( 0.037 0.044 0.202) 0.210 ======================= Grid point 43 (18/34) ======================= q-point: (-0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.600 ( -8.882 7.322 0.887) 11.545 0.616 ( -8.134 4.456 4.487) 10.303 0.803 ( -2.353 2.599 -4.632) 5.809 0.855 ( 1.080 -1.882 -0.682) 2.275 0.877 ( 0.304 -1.269 1.122) 1.721 0.906 ( 0.170 0.579 -0.880) 1.067 0.920 ( -0.620 -0.016 -0.658) 0.905 0.947 ( 0.669 0.572 -5.806) 5.872 1.020 ( -3.082 2.132 2.040) 4.267 1.060 ( -5.103 5.211 -1.625) 7.472 1.108 ( -0.968 0.714 2.987) 3.220 1.121 ( -3.188 2.335 2.384) 4.615 1.173 ( -5.278 5.493 -1.909) 7.853 1.242 ( 1.032 -0.588 -1.466) 1.887 1.383 ( 2.715 -2.874 0.887) 4.052 1.424 ( 0.432 0.941 2.769) 2.956 1.481 ( -5.664 5.717 4.074) 9.020 1.560 ( -2.391 1.822 -0.240) 3.015 1.591 ( -2.976 3.243 -0.090) 4.403 1.601 ( -0.486 0.591 -0.455) 0.890 1.616 ( -1.745 0.738 0.626) 1.995 1.660 ( 3.064 0.516 1.491) 3.447 1.692 ( 3.733 0.733 -1.084) 3.956 1.725 ( -0.751 -1.311 0.189) 1.523 1.729 ( -2.163 -0.064 0.721) 2.281 1.763 ( -0.046 0.644 -0.262) 0.697 1.781 ( 0.835 1.941 -0.821) 2.267 1.808 ( -4.447 1.427 -4.823) 6.714 1.888 ( 3.186 -3.415 0.591) 4.708 1.922 ( -2.057 1.882 -0.682) 2.870 1.992 ( 2.287 -2.380 -0.219) 3.308 2.008 ( 2.256 -3.638 0.162) 4.284 2.049 ( 1.317 -0.748 -0.511) 1.599 2.103 ( -0.203 0.120 -1.577) 1.594 2.142 ( 0.672 -0.913 -0.407) 1.204 2.176 ( 3.077 -3.278 0.750) 4.558 2.303 ( -4.989 5.572 0.413) 7.491 2.343 ( -9.365 9.890 0.183) 13.622 2.361 ( -3.587 4.086 0.168) 5.440 2.428 ( -5.745 6.099 -0.596) 8.400 2.534 ( 0.014 0.852 0.408) 0.945 2.578 ( -1.304 -0.064 -0.012) 1.306 2.672 ( -0.471 -1.043 2.448) 2.702 2.699 ( -1.319 1.180 0.795) 1.940 2.725 ( -1.935 2.083 0.248) 2.854 2.772 ( 2.556 -1.814 -3.091) 4.402 2.825 ( -2.761 0.006 -1.129) 2.983 2.857 ( 2.024 -0.464 -0.020) 2.077 2.879 ( -0.130 -1.136 1.131) 1.608 2.921 ( -0.425 1.242 0.072) 1.315 2.980 ( 2.127 -1.912 1.170) 3.090 3.057 ( -0.722 0.462 -0.129) 0.866 3.293 ( 0.038 0.136 0.508) 0.527 3.326 ( -1.155 1.505 -0.730) 2.032 3.517 ( -1.891 1.721 0.319) 2.577 3.525 ( -2.109 1.642 0.013) 2.673 3.847 ( 3.901 -4.197 0.204) 5.733 3.856 ( 3.905 -4.242 -0.372) 5.778 4.255 ( 1.661 -0.556 -0.043) 1.752 4.286 ( 0.803 -0.635 0.001) 1.024 4.477 ( -4.538 4.432 -0.028) 6.343 4.538 ( -3.318 3.307 -2.012) 5.099 4.727 ( 4.327 -3.398 3.693) 6.626 4.828 ( 4.887 -4.663 -0.853) 6.808 7.951 ( 3.141 -2.952 0.024) 4.311 8.016 ( 2.141 -2.371 -0.444) 3.225 8.106 ( 0.461 -0.502 0.578) 0.894 8.125 ( 0.443 -0.812 -0.135) 0.935 8.248 ( 1.288 -0.119 1.311) 1.842 8.275 ( 0.007 -0.561 0.052) 0.564 8.276 ( 1.045 0.690 -0.096) 1.256 8.328 ( 2.016 -1.896 -0.752) 2.868 8.501 ( -1.063 3.740 0.302) 3.900 8.509 ( -1.249 2.753 0.251) 3.034 8.541 ( 0.037 0.645 0.865) 1.080 8.559 ( -3.084 1.422 -0.413) 3.421 8.580 ( -2.021 0.256 0.042) 2.038 8.636 ( -2.496 -1.086 -0.133) 2.725 8.656 ( -0.722 0.526 0.231) 0.923 8.757 ( 0.838 -0.388 -0.945) 1.322 8.844 ( 0.315 0.180 1.215) 1.268 8.929 ( 1.301 -1.522 -1.412) 2.450 8.973 ( -8.152 7.985 -0.094) 11.412 9.008 ( -0.823 0.102 0.113) 0.837 9.017 ( -2.734 -0.271 -0.063) 2.748 9.128 ( -0.682 1.136 0.007) 1.325 9.134 ( -1.100 0.593 -0.128) 1.256 9.172 ( -3.155 2.359 -0.430) 3.963 9.290 ( 0.184 0.041 -0.023) 0.189 9.405 ( -0.560 0.694 -4.015) 4.113 9.731 ( 1.632 -1.295 2.147) 2.991 9.776 ( 1.993 -2.203 -0.281) 2.985 9.834 ( -1.145 0.095 0.007) 1.149 9.863 ( 0.308 1.996 -0.030) 2.019 9.939 ( -0.011 1.660 0.221) 1.675 10.137 ( 0.491 -1.009 0.222) 1.144 ======================= Grid point 44 (19/34) ======================= q-point: (-0.17 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.408 ( -2.085 8.467 10.434) 13.598 0.452 ( -10.588 0.911 11.826) 15.900 0.717 ( -4.216 1.200 -5.565) 7.084 0.766 ( -9.787 8.420 -1.765) 13.031 0.871 ( -2.527 6.639 4.437) 8.375 0.884 ( -1.345 1.647 0.466) 2.177 0.894 ( -1.481 0.241 0.197) 1.514 0.899 ( -1.676 0.352 0.239) 1.729 0.908 ( -1.504 1.939 1.402) 2.827 0.922 ( -1.344 2.869 1.994) 3.743 1.005 ( -2.900 1.922 -3.366) 4.841 1.022 ( -3.642 2.702 -4.305) 6.253 1.042 ( -4.859 5.374 -0.719) 7.281 1.284 ( 1.229 -1.042 -0.302) 1.640 1.353 ( -1.040 4.113 -5.414) 6.878 1.412 ( -1.964 1.201 2.146) 3.147 1.424 ( -5.152 3.606 -0.820) 6.342 1.479 ( 1.686 -2.146 -0.341) 2.751 1.522 ( -2.447 0.820 -1.622) 3.049 1.585 ( -0.145 0.734 -0.411) 0.854 1.605 ( -2.484 2.494 -3.632) 5.058 1.616 ( -2.278 1.296 -3.893) 4.693 1.675 ( -0.420 0.005 -0.588) 0.723 1.706 ( -1.158 2.879 -0.314) 3.119 1.742 ( -0.401 -0.956 -0.450) 1.130 1.750 ( 1.734 0.183 -0.470) 1.806 1.768 ( 3.964 -1.327 -0.342) 4.194 1.817 ( -3.737 4.321 0.344) 5.723 1.830 ( 3.573 -2.044 0.667) 4.170 1.928 ( -9.184 9.179 -0.993) 13.023 1.987 ( 1.571 -2.358 0.406) 2.862 2.053 ( 0.078 -1.569 -0.870) 1.796 2.097 ( 2.934 -1.223 -0.504) 3.218 2.105 ( 2.443 -2.156 0.522) 3.300 2.137 ( 0.604 -1.014 -0.008) 1.180 2.145 ( -3.912 2.453 0.030) 4.618 2.180 ( -2.001 1.098 0.756) 2.405 2.205 ( -6.262 5.265 -0.026) 8.181 2.276 ( 1.428 -0.546 5.428) 5.640 2.343 ( 1.454 -2.068 2.548) 3.589 2.514 ( -1.940 3.477 0.465) 4.009 2.526 ( -2.502 2.871 0.001) 3.808 2.641 ( -0.616 -0.566 -0.274) 0.880 2.700 ( 0.619 -0.220 0.172) 0.679 2.711 ( -0.507 -0.963 4.693) 4.817 2.745 ( -2.715 1.696 -0.258) 3.212 2.799 ( -4.147 4.113 -0.800) 5.895 2.835 ( 2.153 -1.456 -3.936) 4.717 2.913 ( 1.383 -1.667 0.006) 2.166 2.954 ( 1.521 -1.202 0.029) 1.939 2.993 ( -1.674 1.740 -0.812) 2.547 3.009 ( -1.648 1.935 -0.103) 2.544 3.316 ( 1.832 -1.326 -0.100) 2.264 3.323 ( 0.758 -1.327 1.021) 1.838 3.460 ( -1.771 1.534 0.037) 2.343 3.465 ( -2.075 1.435 0.063) 2.524 3.968 ( 3.339 -3.409 0.148) 4.774 3.975 ( 3.093 -3.458 -0.452) 4.662 4.288 ( 1.591 -0.244 -0.116) 1.614 4.307 ( 0.581 -0.473 0.031) 0.750 4.363 ( -2.976 2.987 0.186) 4.221 4.414 ( -4.600 4.463 -3.864) 7.484 4.873 ( 5.755 -5.171 5.911) 9.736 4.958 ( 3.819 -3.566 -0.666) 5.267 8.057 ( 3.361 -3.190 -0.000) 4.634 8.079 ( 1.368 -1.755 -0.393) 2.260 8.134 ( 0.941 -1.534 0.956) 2.038 8.159 ( 1.670 -1.676 0.013) 2.366 8.265 ( -0.545 -0.258 0.146) 0.621 8.277 ( 0.988 1.365 0.143) 1.691 8.297 ( 1.527 0.061 1.680) 2.271 8.356 ( -2.245 1.946 -2.008) 3.586 8.437 ( 1.103 -0.343 2.219) 2.502 8.456 ( -0.497 1.233 0.002) 1.330 8.478 ( -2.641 1.323 -0.187) 2.960 8.551 ( 0.630 -0.271 0.896) 1.128 8.582 ( 0.495 -0.419 -0.722) 0.971 8.610 ( -1.543 0.315 -0.106) 1.579 8.618 ( -0.318 2.892 0.070) 2.911 8.664 ( -8.029 3.076 -1.930) 8.812 8.733 ( -5.755 4.672 1.088) 7.492 8.920 ( 3.376 -3.170 2.042) 5.062 8.981 ( 0.574 -1.146 -3.435) 3.666 8.999 ( -0.182 -0.255 -0.214) 0.380 9.003 ( -0.286 0.184 0.041) 0.343 9.029 ( -5.168 4.737 -3.269) 7.735 9.101 ( -1.349 0.929 -0.091) 1.640 9.105 ( -1.111 1.161 0.089) 1.609 9.250 ( -2.875 2.401 -0.811) 3.833 9.290 ( -6.537 6.888 -7.656) 12.198 9.773 ( 1.170 -0.994 0.054) 1.536 9.815 ( -1.679 -0.687 0.011) 1.814 9.832 ( 0.657 2.614 0.098) 2.697 9.851 ( 0.654 0.586 1.624) 1.846 9.977 ( 5.862 -5.639 2.578) 8.532 10.147 ( -0.286 0.142 0.654) 0.728 ======================= Grid point 46 (20/34) ======================= q-point: ( 0.17 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.567 ( 6.835 0.000 11.395) 13.288 0.686 ( 3.720 0.000 -11.041) 11.651 0.733 ( 14.844 0.000 5.872) 15.963 0.813 ( 12.445 0.000 -4.203) 13.135 0.871 ( -0.146 -0.000 -0.776) 0.789 0.888 ( 0.390 0.000 0.813) 0.902 0.905 ( 0.063 0.000 -0.117) 0.133 0.915 ( 0.600 0.000 0.058) 0.603 0.984 ( 3.643 0.000 1.600) 3.979 1.010 ( 4.823 0.000 -2.511) 5.438 1.025 ( 5.441 0.000 0.686) 5.484 1.046 ( 5.963 0.000 -1.615) 6.178 1.200 ( 12.750 0.000 11.070) 16.886 1.268 ( 5.059 0.000 -6.432) 8.183 1.380 ( 4.329 0.000 0.942) 4.430 1.399 ( 5.622 0.000 -1.498) 5.818 1.484 ( 0.081 0.000 0.582) 0.588 1.521 ( 0.135 0.000 -0.386) 0.409 1.531 ( 3.753 0.000 2.413) 4.462 1.541 ( 3.827 0.000 -3.427) 5.137 1.583 ( 1.844 0.000 -3.164) 3.662 1.643 ( 0.177 0.000 1.609) 1.619 1.655 ( -2.092 -0.000 0.666) 2.196 1.679 ( -2.484 -0.000 -0.023) 2.484 1.702 ( 0.322 0.000 -1.266) 1.307 1.754 ( -5.709 -0.000 0.138) 5.711 1.815 ( 6.376 0.000 -0.852) 6.433 1.832 ( 3.014 0.000 -0.822) 3.124 1.890 ( 6.931 0.000 1.410) 7.073 1.918 ( 7.013 0.000 -0.862) 7.066 2.031 ( -2.391 -0.000 -0.722) 2.497 2.065 ( -0.131 -0.000 1.110) 1.118 2.090 ( -4.277 -0.000 -0.892) 4.369 2.094 ( -0.576 -0.000 -1.774) 1.865 2.127 ( 0.058 0.000 -0.808) 0.810 2.152 ( 2.292 0.000 -0.258) 2.307 2.239 ( 6.610 0.000 0.094) 6.610 2.248 ( 2.869 0.000 0.820) 2.984 2.292 ( -0.924 -0.000 1.101) 1.438 2.295 ( 0.243 0.000 1.805) 1.821 2.551 ( 4.227 0.000 0.198) 4.232 2.603 ( 5.971 0.000 -0.578) 5.998 2.696 ( -1.742 -0.000 4.922) 5.221 2.722 ( 1.157 0.000 -1.314) 1.750 2.738 ( 3.059 0.000 2.694) 4.076 2.749 ( 1.913 0.000 -1.431) 2.389 2.779 ( 2.335 0.000 -0.335) 2.359 2.803 ( -1.626 -0.000 -3.386) 3.756 2.928 ( -0.212 -0.000 1.185) 1.204 2.970 ( -0.244 -0.000 -1.327) 1.349 2.983 ( 1.358 0.000 0.530) 1.458 3.004 ( 1.354 0.000 -0.773) 1.559 3.294 ( -2.556 -0.000 0.388) 2.585 3.306 ( -1.503 -0.000 -0.077) 1.505 3.492 ( 3.416 0.000 -0.138) 3.419 3.498 ( 3.490 0.000 0.232) 3.498 3.918 ( -6.770 -0.000 -0.352) 6.779 3.921 ( -6.215 -0.000 0.444) 6.231 4.309 ( 0.397 0.000 -0.815) 0.906 4.326 ( 0.345 0.000 0.905) 0.969 4.370 ( 2.454 0.000 1.342) 2.797 4.393 ( 3.086 0.000 -2.709) 4.106 4.850 ( -7.174 -0.000 4.421) 8.427 4.867 ( -7.663 -0.000 -2.462) 8.049 8.037 ( -3.443 -0.000 -0.163) 3.447 8.053 ( -3.171 -0.000 0.419) 3.198 8.097 ( -3.926 -0.000 0.663) 3.982 8.111 ( -4.219 -0.000 -0.639) 4.267 8.241 ( -1.796 -0.000 1.790) 2.536 8.270 ( -3.443 -0.000 -2.057) 4.011 8.340 ( 3.525 0.000 0.995) 3.662 8.365 ( 2.246 0.000 -0.379) 2.278 8.387 ( -0.820 -0.000 0.633) 1.036 8.404 ( -0.589 -0.000 -0.881) 1.060 8.538 ( -0.873 -0.000 0.682) 1.108 8.541 ( -0.383 -0.000 -0.420) 0.569 8.593 ( 3.128 0.000 0.585) 3.182 8.600 ( 4.279 0.000 -1.070) 4.411 8.741 ( 6.688 0.000 -1.249) 6.804 8.742 ( 5.778 0.000 0.828) 5.837 8.900 ( -2.997 -0.000 3.140) 4.341 8.910 ( 7.926 0.000 5.701) 9.763 8.935 ( -3.510 -0.000 -2.768) 4.470 8.976 ( 6.089 0.000 -5.954) 8.516 9.040 ( 4.004 0.000 0.346) 4.019 9.049 ( 5.021 0.000 -1.368) 5.204 9.135 ( 2.980 0.000 0.005) 2.980 9.136 ( 3.040 0.000 0.049) 3.040 9.294 ( 6.152 0.000 1.496) 6.332 9.330 ( 6.749 0.000 -4.731) 8.242 9.780 ( -0.790 -0.000 1.279) 1.503 9.782 ( -0.722 -0.000 -0.373) 0.812 9.841 ( -0.093 -0.000 -0.476) 0.485 9.848 ( 1.031 0.000 0.627) 1.207 10.003 ( -6.039 -0.000 1.059) 6.131 10.027 ( -5.131 -0.000 0.127) 5.133 ======================= Grid point 47 (21/34) ======================= q-point: ( 0.33 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.694 ( 8.045 -0.835 1.547) 8.235 0.751 ( 3.484 -2.177 -1.418) 4.346 0.857 ( 2.241 2.288 -0.731) 3.285 0.868 ( 7.916 4.524 0.356) 9.125 0.893 ( -0.565 0.233 -0.466) 0.769 0.903 ( 0.475 -0.499 0.317) 0.758 0.922 ( 0.455 -0.258 -0.271) 0.589 0.991 ( 8.106 4.436 -1.055) 9.300 1.039 ( 4.917 -1.894 1.066) 5.376 1.089 ( 4.738 -0.767 1.345) 4.985 1.136 ( 2.792 -0.297 -2.363) 3.670 1.156 ( 6.299 -5.319 -0.980) 8.303 1.277 ( 5.588 3.875 0.546) 6.822 1.337 ( 5.150 7.938 0.650) 9.484 1.414 ( -0.547 3.028 -0.977) 3.228 1.459 ( 3.248 -3.535 1.119) 4.929 1.521 ( -0.569 0.492 0.668) 1.005 1.554 ( 1.412 -2.695 -0.732) 3.130 1.582 ( 0.959 -2.637 -0.799) 2.917 1.596 ( 2.729 -1.622 0.362) 3.195 1.617 ( 1.720 -0.456 1.050) 2.066 1.631 ( -2.159 0.666 -0.688) 2.362 1.647 ( 1.011 0.303 2.056) 2.312 1.689 ( -0.249 -3.633 1.463) 3.924 1.716 ( 2.349 -2.765 1.106) 3.793 1.755 ( 2.519 -4.422 -3.341) 6.088 1.827 ( 2.186 3.012 -0.322) 3.736 1.885 ( 3.506 5.084 1.014) 6.258 1.932 ( 0.978 -1.331 -0.507) 1.728 1.956 ( 0.914 3.288 0.117) 3.414 1.976 ( -3.608 2.267 -0.829) 4.341 1.977 ( -4.754 2.615 1.807) 5.719 2.044 ( 1.792 4.552 0.070) 4.893 2.117 ( 3.457 1.421 0.000) 3.737 2.171 ( 0.206 3.473 -0.810) 3.572 2.199 ( -0.167 1.285 -0.617) 1.435 2.307 ( 8.727 -9.361 0.030) 12.798 2.352 ( 4.249 -4.096 2.118) 6.270 2.367 ( 4.341 -2.159 -0.884) 4.928 2.410 ( 6.343 -6.314 -1.620) 9.095 2.590 ( 2.753 1.682 -0.692) 3.299 2.631 ( 0.902 2.992 -0.495) 3.164 2.665 ( -2.413 1.364 3.588) 4.534 2.732 ( 2.497 0.911 -0.961) 2.827 2.737 ( 1.131 0.354 -0.721) 1.387 2.775 ( 1.298 0.573 -0.169) 1.428 2.826 ( 1.141 -2.521 -0.603) 2.832 2.865 ( 0.694 -2.458 -0.408) 2.587 2.902 ( 0.620 1.047 0.546) 1.334 2.918 ( -1.331 3.144 -0.161) 3.418 3.017 ( 0.347 0.962 -0.246) 1.052 3.036 ( 0.825 -0.419 0.141) 0.936 3.274 ( 0.194 -1.346 0.844) 1.601 3.309 ( 0.159 -1.832 -0.739) 1.982 3.548 ( 3.313 -0.033 0.111) 3.315 3.554 ( 3.315 0.018 -0.044) 3.315 3.794 ( -7.958 0.468 -0.238) 7.976 3.802 ( -7.457 1.172 0.361) 7.557 4.277 ( 0.497 2.929 -0.317) 2.987 4.308 ( 0.543 2.232 0.357) 2.324 4.460 ( 2.634 -5.251 0.499) 5.895 4.478 ( 1.667 -5.332 -0.474) 5.606 4.729 ( -7.747 1.572 -2.442) 8.274 4.748 ( -6.280 0.938 2.763) 6.924 7.945 ( -2.972 2.826 0.198) 4.106 8.005 ( -2.782 1.330 -0.250) 3.094 8.055 ( -3.971 -2.810 0.074) 4.865 8.073 ( -3.320 -1.942 -0.013) 3.846 8.222 ( -2.786 -0.838 -0.929) 3.054 8.234 ( -1.505 -1.634 1.199) 2.524 8.330 ( 2.275 3.249 -0.026) 3.967 8.346 ( 1.143 3.488 0.045) 3.671 8.456 ( 1.248 -3.823 -0.419) 4.044 8.470 ( 1.425 -3.579 0.265) 3.861 8.528 ( -1.044 -1.151 0.306) 1.584 8.535 ( -0.251 -1.756 -0.327) 1.804 8.625 ( 0.893 0.708 0.535) 1.259 8.643 ( -0.103 -0.196 -0.644) 0.681 8.755 ( 4.602 2.855 -0.253) 5.421 8.801 ( -0.865 1.770 -0.047) 1.971 8.885 ( 1.504 0.673 0.886) 1.871 8.908 ( -0.343 -0.174 -0.319) 0.500 9.024 ( 6.021 1.550 1.344) 6.361 9.045 ( 5.419 2.396 -1.774) 6.185 9.092 ( 6.214 -1.078 0.076) 6.308 9.157 ( 3.481 -0.378 0.134) 3.504 9.177 ( 3.472 0.719 -0.002) 3.546 9.191 ( 3.312 -1.084 -0.195) 3.490 9.354 ( 3.995 3.939 -0.468) 5.630 9.407 ( 5.065 0.523 -0.106) 5.093 9.744 ( -0.669 1.026 0.421) 1.295 9.792 ( -2.898 2.066 -0.821) 3.652 9.827 ( -0.363 -2.176 -0.210) 2.216 9.854 ( -0.399 2.156 -0.290) 2.212 9.889 ( -0.775 -2.121 1.108) 2.515 10.051 ( -4.522 -5.961 0.071) 7.483 ======================= Grid point 48 (22/34) ======================= q-point: (-0.50 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.778 ( -2.598 3.202 -2.065) 4.612 0.805 ( -0.984 3.341 0.112) 3.485 0.827 ( 1.166 -1.229 0.015) 1.694 0.834 ( 1.801 0.759 -1.232) 2.310 0.915 ( 0.648 0.097 0.271) 0.709 0.920 ( 0.252 -0.022 -0.143) 0.290 0.960 ( 6.668 2.914 -0.788) 7.319 0.996 ( 4.299 6.093 -0.301) 7.463 1.075 ( 1.747 3.601 1.521) 4.282 1.123 ( 2.715 0.411 0.832) 2.869 1.201 ( 2.087 6.376 0.654) 6.740 1.219 ( 5.017 3.095 -1.052) 5.988 1.282 ( 1.705 1.250 -0.517) 2.177 1.317 ( 0.924 2.128 0.510) 2.375 1.416 ( 1.324 4.615 -1.449) 5.016 1.443 ( 6.326 1.768 1.215) 6.680 1.557 ( -1.835 -0.693 0.354) 1.993 1.570 ( -0.019 -3.236 -1.271) 3.477 1.585 ( 0.163 -0.910 -0.271) 0.964 1.607 ( -0.629 -1.273 -0.197) 1.434 1.644 ( -3.791 0.118 0.747) 3.865 1.655 ( 1.095 -1.795 0.945) 2.305 1.689 ( 0.793 -1.611 0.360) 1.831 1.725 ( -4.530 4.055 2.207) 6.468 1.764 ( 4.093 -4.191 -1.159) 5.972 1.768 ( -3.867 2.332 -0.723) 4.573 1.853 ( 1.211 1.258 0.779) 1.912 1.870 ( 1.008 0.190 0.543) 1.160 1.895 ( 0.945 2.385 2.261) 3.420 1.915 ( 1.851 -1.402 -0.564) 2.389 1.950 ( 0.407 -0.766 -0.072) 0.870 1.977 ( 4.582 3.636 1.725) 6.099 2.055 ( 5.313 1.483 -0.686) 5.558 2.084 ( -0.347 3.307 -3.043) 4.507 2.143 ( 3.327 2.020 -0.072) 3.893 2.183 ( 2.143 3.632 -0.165) 4.221 2.379 ( 1.089 1.303 -0.208) 1.711 2.427 ( 1.194 -0.075 0.703) 1.388 2.563 ( -1.590 1.107 0.316) 1.963 2.569 ( 1.060 -1.879 2.296) 3.151 2.593 ( 0.723 -1.072 -1.864) 2.269 2.595 ( 2.367 0.718 -0.596) 2.544 2.612 ( 0.954 -2.448 -0.516) 2.677 2.660 ( -4.765 4.477 -1.179) 6.644 2.766 ( 2.519 1.241 -0.374) 2.833 2.799 ( 1.330 1.074 -0.207) 1.722 2.832 ( -2.669 1.998 -0.786) 3.425 2.859 ( 0.479 -0.106 0.541) 0.730 2.881 ( 0.516 -0.682 0.363) 0.929 2.921 ( 0.714 1.158 0.628) 1.499 2.998 ( 1.334 1.056 -0.301) 1.728 3.034 ( 1.035 1.002 0.531) 1.535 3.301 ( -0.031 -0.097 -0.094) 0.139 3.348 ( -0.242 -0.953 -0.001) 0.983 3.570 ( 1.243 1.624 0.757) 2.181 3.578 ( 1.334 1.656 -0.365) 2.158 3.713 ( -4.226 -3.416 -0.309) 5.443 3.721 ( -4.206 -4.038 0.161) 5.833 4.263 ( 2.037 1.142 -0.150) 2.340 4.297 ( 1.733 1.327 0.130) 2.187 4.561 ( -1.437 -3.020 0.127) 3.346 4.571 ( -3.425 -1.115 0.042) 3.603 4.601 ( -1.526 -2.310 -0.211) 2.777 4.681 ( -2.029 -3.052 0.354) 3.682 7.902 ( 0.221 -0.081 0.087) 0.251 7.967 ( -0.634 -0.552 -0.221) 0.869 8.050 ( -2.860 -2.872 -0.113) 4.055 8.060 ( -3.104 -2.821 0.186) 4.198 8.207 ( -1.381 -1.572 0.119) 2.095 8.248 ( -1.018 -2.587 0.214) 2.788 8.324 ( 2.444 2.780 0.128) 3.703 8.326 ( 2.609 2.329 -0.254) 3.506 8.490 ( -0.982 -1.663 -0.330) 1.960 8.506 ( -0.910 -1.955 0.318) 2.179 8.565 ( -0.482 -1.572 0.223) 1.660 8.573 ( -1.120 -0.191 0.053) 1.137 8.607 ( -1.831 0.366 -0.764) 2.017 8.616 ( 0.113 -1.531 0.583) 1.642 8.742 ( 0.662 5.174 -0.185) 5.220 8.786 ( 3.472 1.337 -0.085) 3.722 8.898 ( 0.640 1.206 -0.189) 1.378 8.913 ( 1.381 0.603 0.667) 1.648 9.039 ( 1.894 3.507 0.087) 3.987 9.058 ( 3.168 3.217 -0.580) 4.552 9.165 ( 0.518 2.151 0.189) 2.221 9.180 ( 2.221 1.859 -0.059) 2.896 9.204 ( 0.178 3.572 0.084) 3.577 9.213 ( 1.106 0.839 0.088) 1.390 9.333 ( 3.871 4.115 0.097) 5.651 9.455 ( 4.160 2.287 -0.549) 4.779 9.721 ( -0.558 1.154 -0.121) 1.287 9.740 ( 0.714 -0.538 -0.631) 1.095 9.833 ( -1.247 -0.230 0.051) 1.269 9.871 ( 0.801 -1.806 0.157) 1.982 9.918 ( -1.371 -2.894 0.386) 3.226 10.059 ( -3.860 -3.638 0.089) 5.305 ======================= Grid point 49 (23/34) ======================= q-point: (-0.33 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.580 ( -6.509 8.577 3.899) 11.451 0.730 ( 0.627 4.287 -3.572) 5.615 0.854 ( 0.819 -0.408 -0.510) 1.048 0.869 ( 0.889 0.011 0.239) 0.920 0.889 ( 3.554 10.627 -2.294) 11.438 0.904 ( -1.138 0.443 -0.016) 1.221 0.915 ( -0.336 0.492 -0.207) 0.631 1.022 ( 2.967 4.073 -0.579) 5.072 1.050 ( -2.199 5.239 0.617) 5.716 1.090 ( -0.690 6.880 -1.914) 7.175 1.120 ( 0.092 1.697 2.229) 2.803 1.145 ( -0.839 5.432 -1.257) 5.638 1.257 ( 1.550 7.210 2.142) 7.679 1.355 ( 7.135 5.299 -0.559) 8.905 1.404 ( 4.289 -1.562 0.656) 4.612 1.419 ( -5.862 3.876 3.316) 7.771 1.534 ( -2.901 1.581 -0.733) 3.384 1.546 ( -0.807 4.807 2.041) 5.284 1.589 ( -3.835 3.840 -0.087) 5.428 1.600 ( -2.471 0.587 1.436) 2.917 1.614 ( 0.834 -0.526 -0.057) 0.988 1.656 ( 0.368 -2.831 -0.908) 2.996 1.663 ( 2.263 -3.572 0.427) 4.250 1.720 ( -0.683 -0.786 1.039) 1.471 1.725 ( -1.039 -1.078 -0.072) 1.500 1.776 ( -3.592 3.810 -5.162) 7.352 1.835 ( 2.110 2.841 -1.031) 3.686 1.893 ( 4.933 4.792 -0.677) 6.910 1.919 ( 4.314 -1.791 0.356) 4.684 1.956 ( 1.284 0.934 0.197) 1.600 1.975 ( -0.362 -2.458 -0.337) 2.508 2.018 ( 5.484 2.061 -0.979) 5.940 2.029 ( -0.458 -2.167 -0.448) 2.260 2.145 ( 2.697 3.455 0.398) 4.401 2.155 ( 1.123 3.144 0.745) 3.421 2.169 ( 3.698 -1.404 0.493) 3.986 2.335 ( -11.174 10.032 0.546) 15.027 2.343 ( -0.550 4.640 -0.897) 4.757 2.382 ( -3.644 5.134 0.203) 6.299 2.418 ( -6.850 6.036 -1.443) 9.243 2.588 ( 1.514 1.288 0.148) 1.994 2.601 ( 3.518 1.896 1.694) 4.340 2.649 ( 0.177 -1.862 3.143) 3.657 2.699 ( -1.273 0.479 -1.417) 1.965 2.756 ( -0.187 -1.497 -2.945) 3.309 2.765 ( -1.865 1.824 0.654) 2.689 2.792 ( 0.909 1.859 0.067) 2.070 2.859 ( -2.698 1.069 0.830) 3.018 2.892 ( 1.314 -0.734 0.978) 1.795 2.929 ( 1.550 -0.149 -0.282) 1.583 3.017 ( 3.149 1.393 -0.171) 3.447 3.043 ( -0.401 0.490 -0.155) 0.652 3.288 ( -0.722 -0.164 0.307) 0.801 3.311 ( -2.346 0.604 -0.287) 2.440 3.538 ( -0.519 3.347 0.089) 3.388 3.543 ( -0.611 3.375 0.107) 3.432 3.785 ( 0.707 -8.114 0.001) 8.145 3.795 ( 0.407 -7.920 -0.152) 7.932 4.298 ( 3.563 0.315 0.007) 3.577 4.320 ( 3.224 0.921 -0.015) 3.353 4.451 ( -5.554 2.347 0.041) 6.029 4.496 ( -5.226 1.332 -1.644) 5.638 4.710 ( 1.696 -5.871 3.260) 6.926 4.783 ( 1.712 -7.304 -1.265) 7.608 7.952 ( 2.990 -2.947 -0.046) 4.198 8.002 ( 1.493 -2.768 -0.043) 3.145 8.052 ( -2.831 -3.349 0.232) 4.391 8.066 ( -2.307 -3.314 -0.083) 4.038 8.228 ( -0.222 -2.380 1.324) 2.733 8.283 ( -0.186 -3.265 -1.051) 3.435 8.330 ( 3.145 1.850 -0.027) 3.649 8.343 ( 3.539 1.643 -0.059) 3.902 8.466 ( -4.613 1.506 -0.089) 4.853 8.496 ( -4.418 2.397 -0.180) 5.030 8.518 ( -0.893 -1.192 0.739) 1.662 8.534 ( -0.953 -1.405 -0.218) 1.712 8.610 ( -0.223 1.294 0.958) 1.626 8.646 ( 0.174 0.745 -1.404) 1.599 8.695 ( 4.210 4.397 0.207) 6.090 8.819 ( 1.542 -0.464 0.037) 1.611 8.874 ( -0.794 1.749 1.542) 2.463 8.918 ( 0.289 0.169 -0.816) 0.883 8.970 ( -3.425 7.866 1.563) 8.720 9.024 ( 0.412 4.290 -1.492) 4.561 9.056 ( 1.104 4.772 0.132) 4.899 9.159 ( -1.431 3.292 -0.186) 3.594 9.173 ( 0.558 3.195 -0.043) 3.244 9.178 ( 0.378 3.130 -0.122) 3.155 9.332 ( 1.630 3.012 0.927) 3.548 9.451 ( 2.042 3.952 -5.681) 7.216 9.750 ( 2.236 -1.270 3.035) 3.978 9.773 ( 1.609 -1.740 -0.534) 2.429 9.817 ( -0.464 -0.398 -0.161) 0.633 9.897 ( 1.203 0.631 -0.161) 1.368 9.933 ( -0.987 -1.786 0.350) 2.070 10.046 ( -5.454 -3.663 0.182) 6.572 ======================= Grid point 50 (24/34) ======================= q-point: (-0.17 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.436 ( -0.995 4.939 13.393) 14.309 0.667 ( -0.423 6.737 0.099) 6.751 0.756 ( 1.486 10.346 -5.475) 11.799 0.809 ( -0.119 12.103 -2.095) 12.284 0.877 ( 0.359 -0.204 0.087) 0.422 0.884 ( -0.276 -0.542 -0.403) 0.730 0.895 ( -0.087 1.052 -0.164) 1.068 0.900 ( -0.132 0.599 -0.371) 0.716 0.970 ( -0.743 3.127 1.272) 3.456 1.019 ( -3.181 5.661 -3.426) 7.342 1.048 ( 1.657 5.256 -1.160) 5.632 1.070 ( 2.345 6.137 1.220) 6.682 1.119 ( 0.928 13.387 8.977) 16.145 1.309 ( -1.582 1.388 -1.014) 2.336 1.387 ( 2.668 4.605 -0.008) 5.322 1.416 ( -2.454 5.311 -1.368) 6.008 1.477 ( -1.853 -0.250 0.121) 1.873 1.483 ( 0.971 -0.229 -1.426) 1.740 1.515 ( 1.729 3.486 0.854) 3.984 1.592 ( -0.002 2.801 -4.879) 5.626 1.598 ( -0.492 1.730 -0.878) 2.002 1.633 ( 0.728 1.539 -1.479) 2.255 1.674 ( -0.090 0.468 -1.025) 1.130 1.695 ( -1.799 0.696 -1.503) 2.445 1.747 ( -0.438 -4.051 1.744) 4.432 1.781 ( 0.675 -4.083 -1.101) 4.282 1.818 ( 1.137 3.816 1.077) 4.125 1.842 ( -2.249 5.202 -0.793) 5.722 1.904 ( 1.032 7.401 1.135) 7.558 1.933 ( 0.452 8.989 -1.712) 9.162 2.019 ( 1.956 -0.878 0.631) 2.235 2.042 ( -2.843 -1.315 -1.411) 3.436 2.073 ( 1.465 -3.276 -0.195) 3.594 2.084 ( -0.119 -1.946 -1.314) 2.351 2.131 ( -0.456 0.712 0.698) 1.096 2.141 ( 1.612 0.572 -0.188) 1.721 2.222 ( -0.393 5.778 1.350) 5.947 2.238 ( -0.467 6.537 -0.151) 6.556 2.288 ( 2.864 -0.707 2.225) 3.695 2.300 ( -3.120 0.243 1.746) 3.583 2.570 ( 0.383 4.660 1.093) 4.802 2.597 ( -1.976 4.677 -0.252) 5.084 2.669 ( 1.159 -0.900 2.381) 2.797 2.690 ( 1.621 -0.740 2.814) 3.330 2.705 ( -3.139 0.268 0.420) 3.178 2.765 ( 1.268 2.348 0.433) 2.703 2.775 ( -0.773 2.907 -1.093) 3.200 2.811 ( 1.108 -2.367 -4.112) 4.873 2.930 ( 0.435 -0.806 1.380) 1.656 2.961 ( 0.520 -0.764 -1.306) 1.600 3.005 ( -0.586 1.742 -0.083) 1.840 3.008 ( -0.029 2.073 -0.618) 2.163 3.292 ( -1.004 -1.572 1.219) 2.228 3.312 ( 1.026 -1.644 -0.472) 1.995 3.482 ( 0.115 3.025 0.051) 3.027 3.483 ( -0.183 3.053 -0.046) 3.059 3.912 ( -0.189 -6.905 0.208) 6.911 3.919 ( 0.145 -6.807 -0.398) 6.820 4.329 ( -0.365 0.991 0.937) 1.411 4.347 ( -1.658 1.450 -0.538) 2.268 4.358 ( 1.941 2.358 0.815) 3.161 4.402 ( -0.049 2.600 -3.767) 4.578 4.832 ( 0.286 -6.694 5.062) 8.397 4.899 ( -0.322 -6.616 -1.630) 6.821 8.046 ( -1.317 -3.115 0.222) 3.389 8.053 ( 1.601 -3.163 -0.361) 3.563 8.086 ( -0.370 -3.698 0.716) 3.785 8.096 ( 0.009 -4.203 -0.286) 4.213 8.271 ( 0.525 -2.037 2.128) 2.992 8.315 ( -1.216 -0.825 -1.910) 2.410 8.347 ( 0.960 3.500 0.887) 3.736 8.369 ( -2.075 1.964 -0.972) 3.019 8.387 ( 2.949 -0.515 0.616) 3.056 8.396 ( -1.349 -0.789 -0.176) 1.573 8.536 ( -0.379 2.228 1.200) 2.559 8.540 ( 0.439 -1.229 0.658) 1.462 8.574 ( -0.121 0.860 -0.152) 0.881 8.599 ( 0.239 4.022 -2.051) 4.521 8.697 ( -0.967 5.033 1.143) 5.251 8.717 ( 1.069 6.753 -0.766) 6.880 8.863 ( -0.255 5.567 4.264) 7.017 8.891 ( -0.279 -2.946 2.210) 3.693 8.946 ( 0.850 -3.272 -1.994) 3.925 8.983 ( 0.121 1.856 -3.218) 3.717 9.020 ( 0.359 3.173 0.263) 3.204 9.041 ( -0.587 5.597 -2.926) 6.343 9.133 ( 0.025 2.901 0.157) 2.905 9.136 ( -0.048 2.977 -0.107) 2.979 9.289 ( 0.210 4.480 0.438) 4.507 9.354 ( -0.543 7.485 -7.722) 10.768 9.778 ( -1.890 -0.593 0.858) 2.159 9.788 ( 1.612 -0.114 -0.036) 1.616 9.870 ( 0.802 0.336 1.418) 1.663 9.887 ( 0.688 2.070 -0.312) 2.203 10.005 ( -2.247 -4.169 1.593) 4.996 10.011 ( 1.246 -5.653 0.614) 5.821 ======================= Grid point 53 (25/34) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.783 ( 4.481 0.000 -2.941) 5.360 0.802 ( 5.106 0.000 2.149) 5.540 0.863 ( 0.047 0.000 -0.389) 0.391 0.886 ( -0.334 -0.000 0.452) 0.562 0.897 ( -0.411 -0.000 -0.480) 0.631 0.915 ( -0.834 -0.000 0.366) 0.911 1.068 ( 4.481 0.000 -0.215) 4.487 1.078 ( 5.535 0.000 0.461) 5.554 1.144 ( 3.088 0.000 1.235) 3.326 1.153 ( 2.692 0.000 -0.868) 2.828 1.211 ( 10.551 0.000 2.927) 10.949 1.225 ( 8.752 0.000 -4.541) 9.860 1.420 ( 4.209 0.000 0.708) 4.268 1.421 ( 3.374 0.000 -1.088) 3.545 1.470 ( 1.416 0.000 -0.921) 1.689 1.505 ( -1.108 -0.000 0.868) 1.408 1.506 ( 0.694 0.000 -0.431) 0.817 1.514 ( 1.066 0.000 1.747) 2.046 1.583 ( 4.130 0.000 -0.539) 4.165 1.614 ( 0.072 0.000 -0.951) 0.954 1.619 ( -1.620 -0.000 1.908) 2.503 1.629 ( -2.644 -0.000 0.708) 2.738 1.666 ( 2.384 0.000 -0.316) 2.405 1.679 ( 0.137 0.000 -1.232) 1.239 1.715 ( 0.927 0.000 -3.048) 3.185 1.740 ( 3.155 0.000 3.175) 4.476 1.862 ( -2.716 -0.000 1.331) 3.024 1.885 ( -3.484 -0.000 0.306) 3.497 1.887 ( -4.465 -0.000 -0.457) 4.488 1.899 ( -3.120 -0.000 0.380) 3.143 1.966 ( -3.079 -0.000 -0.451) 3.112 1.991 ( 1.398 0.000 -1.108) 1.784 2.204 ( 5.465 0.000 -0.278) 5.472 2.240 ( 8.883 0.000 2.785) 9.310 2.292 ( 6.062 0.000 -1.958) 6.370 2.298 ( 6.254 0.000 0.480) 6.273 2.327 ( 5.096 0.000 4.420) 6.746 2.337 ( 7.846 0.000 -2.313) 8.180 2.441 ( 6.181 0.000 -1.402) 6.338 2.443 ( 5.649 0.000 0.089) 5.650 2.628 ( -1.629 -0.000 1.914) 2.513 2.636 ( -2.308 -0.000 -2.983) 3.772 2.654 ( 0.209 0.000 0.892) 0.916 2.714 ( -2.651 -0.000 -0.428) 2.686 2.774 ( 1.636 0.000 -1.989) 2.575 2.808 ( 0.516 0.000 0.975) 1.103 2.831 ( 0.780 0.000 -0.367) 0.862 2.840 ( 1.407 0.000 -0.594) 1.527 2.902 ( -2.812 -0.000 0.010) 2.812 2.917 ( -1.855 -0.000 1.435) 2.345 3.074 ( 5.071 0.000 -1.629) 5.326 3.091 ( 5.683 0.000 1.333) 5.837 3.271 ( 1.207 0.000 0.215) 1.226 3.295 ( 0.953 0.000 -0.334) 1.010 3.604 ( 3.564 0.000 -0.053) 3.565 3.610 ( 3.278 0.000 0.119) 3.280 3.651 ( -10.281 -0.000 0.001) 10.281 3.673 ( -10.283 -0.000 0.162) 10.284 4.324 ( 1.327 0.000 -1.310) 1.865 4.349 ( 1.365 0.000 1.545) 2.061 4.430 ( 0.940 0.000 1.341) 1.637 4.451 ( 1.493 0.000 -1.137) 1.877 4.615 ( -7.747 -0.000 -2.220) 8.059 4.659 ( -6.793 -0.000 1.997) 7.080 7.943 ( -2.135 -0.000 -0.161) 2.141 7.954 ( -2.492 -0.000 0.240) 2.503 7.985 ( -3.143 -0.000 -0.053) 3.143 7.994 ( -3.303 -0.000 0.046) 3.304 8.182 ( -1.365 -0.000 -0.771) 1.568 8.202 ( -1.370 -0.000 0.963) 1.675 8.379 ( 0.777 0.000 -1.077) 1.328 8.400 ( 0.634 0.000 0.812) 1.030 8.469 ( 3.547 0.000 0.303) 3.560 8.473 ( 2.868 0.000 -0.086) 2.870 8.502 ( -0.298 -0.000 -0.745) 0.802 8.505 ( -0.807 -0.000 0.537) 0.969 8.617 ( -2.320 -0.000 0.229) 2.332 8.627 ( -2.238 -0.000 -0.208) 2.248 8.801 ( 0.264 0.000 -1.181) 1.210 8.808 ( 0.232 0.000 0.271) 0.357 8.919 ( 2.196 0.000 -0.738) 2.317 8.927 ( 2.591 0.000 1.873) 3.197 9.138 ( 5.412 0.000 -0.390) 5.426 9.156 ( 5.138 0.000 0.628) 5.176 9.179 ( 2.894 0.000 -0.397) 2.921 9.187 ( 3.647 0.000 0.277) 3.658 9.232 ( 2.997 0.000 -0.326) 3.014 9.239 ( 3.187 0.000 0.178) 3.192 9.476 ( 5.282 0.000 -4.029) 6.643 9.491 ( 5.516 0.000 3.431) 6.496 9.761 ( -0.555 -0.000 -0.379) 0.672 9.762 ( -0.684 -0.000 1.635) 1.772 9.788 ( -2.091 -0.000 -0.454) 2.139 9.859 ( -1.296 -0.000 0.013) 1.297 9.882 ( -1.645 -0.000 -1.187) 2.029 9.900 ( -3.824 -0.000 0.671) 3.882 ======================= Grid point 55 (26/34) ======================= q-point: (-0.50 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.809 ( -0.953 4.529 -0.507) 4.655 0.828 ( -1.370 3.290 -0.284) 3.575 0.848 ( 2.788 0.430 -0.517) 2.868 0.873 ( 2.021 0.422 0.088) 2.067 0.905 ( -0.823 -0.804 0.122) 1.157 0.916 ( -0.067 -0.778 0.037) 0.782 1.081 ( 2.486 2.130 0.462) 3.306 1.129 ( 1.644 2.703 -0.851) 3.276 1.159 ( 1.579 1.579 0.454) 2.279 1.179 ( 3.166 2.301 0.893) 4.014 1.329 ( 3.975 4.792 -0.326) 6.234 1.350 ( 4.238 4.336 -1.576) 6.265 1.365 ( 4.710 3.837 -0.035) 6.075 1.398 ( 2.817 3.993 0.060) 4.887 1.492 ( 1.281 1.948 1.922) 3.021 1.532 ( 2.205 -1.841 -0.106) 2.874 1.547 ( -1.809 0.799 -0.301) 2.000 1.561 ( 0.981 0.642 0.089) 1.176 1.576 ( -3.674 0.184 0.759) 3.756 1.581 ( 2.290 -0.826 0.091) 2.436 1.605 ( 0.307 0.879 -1.225) 1.539 1.629 ( 0.084 -2.359 1.516) 2.805 1.664 ( -0.904 -0.953 -1.292) 1.842 1.698 ( -2.388 -0.056 -1.252) 2.697 1.742 ( 1.004 -4.093 -0.679) 4.268 1.756 ( -2.106 1.276 -0.002) 2.462 1.823 ( -3.314 -0.414 0.793) 3.432 1.826 ( 0.257 -4.108 -0.166) 4.119 1.878 ( -2.464 -1.790 0.532) 3.092 1.884 ( -2.738 -1.599 -0.343) 3.189 1.954 ( 2.602 -0.059 0.923) 2.761 2.005 ( -0.626 -0.551 -0.289) 0.883 2.268 ( 5.923 3.277 0.168) 6.771 2.271 ( 6.450 7.815 0.375) 10.140 2.293 ( 8.102 7.398 0.282) 10.975 2.321 ( 5.657 5.046 0.576) 7.602 2.426 ( 1.309 3.201 1.074) 3.621 2.447 ( 1.932 0.287 0.925) 2.161 2.532 ( 1.268 -3.289 -0.199) 3.531 2.561 ( -3.133 0.792 0.023) 3.232 2.586 ( 0.733 0.045 -1.978) 2.110 2.594 ( 2.144 0.390 -1.233) 2.504 2.651 ( -0.305 0.859 -0.594) 1.088 2.658 ( -1.251 1.222 0.267) 1.769 2.776 ( -4.415 0.782 -0.815) 4.557 2.808 ( 1.334 -0.521 -0.437) 1.497 2.825 ( -1.894 -1.741 0.519) 2.624 2.831 ( -0.352 -0.175 0.161) 0.425 2.886 ( -0.602 0.744 1.187) 1.525 2.906 ( -0.140 -1.145 0.157) 1.164 3.125 ( 6.640 5.219 -0.236) 8.449 3.136 ( 5.716 5.463 -0.006) 7.907 3.301 ( -0.001 0.244 0.077) 0.256 3.330 ( -0.306 -0.852 -0.086) 0.910 3.546 ( -7.035 -5.268 0.008) 8.789 3.550 ( -6.635 -6.580 0.141) 9.346 3.633 ( 1.671 1.997 0.017) 2.604 3.638 ( 1.090 1.688 -0.013) 2.010 4.322 ( 2.614 2.008 -0.153) 3.300 4.361 ( 3.072 2.139 0.223) 3.750 4.484 ( -2.718 -2.473 0.140) 3.677 4.494 ( -3.587 -1.143 -0.281) 3.776 4.527 ( -0.528 -4.866 0.014) 4.894 4.584 ( -3.897 -3.391 0.180) 5.169 7.909 ( 0.625 0.279 -0.007) 0.685 7.947 ( -0.724 -0.690 -0.015) 1.000 7.965 ( -1.909 -2.823 -0.038) 3.408 7.970 ( -3.080 -2.096 0.116) 3.727 8.175 ( -0.366 -0.869 0.091) 0.947 8.198 ( -0.974 -1.764 -0.032) 2.015 8.385 ( 1.425 0.819 -0.072) 1.646 8.397 ( 1.323 1.310 0.068) 1.863 8.472 ( 0.872 1.068 -0.257) 1.403 8.488 ( 0.598 0.452 0.186) 0.772 8.535 ( -0.770 -0.682 0.069) 1.030 8.546 ( -1.200 -0.585 -0.174) 1.346 8.584 ( -0.967 -1.828 0.040) 2.068 8.588 ( -0.919 -1.036 0.140) 1.392 8.788 ( -0.032 1.284 -0.195) 1.300 8.811 ( 0.048 -0.439 -0.768) 0.886 8.939 ( 1.696 1.893 0.345) 2.565 8.956 ( 1.482 1.334 0.878) 2.179 9.155 ( 2.613 5.073 -0.149) 5.708 9.175 ( 3.438 3.451 -0.149) 4.874 9.209 ( 0.551 2.279 0.172) 2.351 9.224 ( 0.793 0.721 0.050) 1.073 9.252 ( 1.543 1.647 -0.021) 2.257 9.264 ( 1.184 1.727 0.028) 2.094 9.472 ( 2.943 6.514 0.677) 7.180 9.553 ( 3.334 2.360 -1.382) 4.312 9.738 ( 0.450 1.149 -0.379) 1.290 9.747 ( 0.823 0.268 0.212) 0.891 9.799 ( -1.840 -0.940 0.713) 2.185 9.841 ( 0.082 -3.094 0.846) 3.209 9.860 ( -1.096 -1.891 -0.920) 2.371 9.926 ( -3.770 -5.387 -0.154) 6.577 ======================= Grid point 56 (27/34) ======================= q-point: (-0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.679 ( -0.326 9.089 3.044) 9.591 0.761 ( 0.167 3.333 -3.989) 5.201 0.867 ( 0.713 0.660 0.158) 0.984 0.877 ( -0.936 0.214 -0.667) 1.169 0.905 ( 0.451 0.378 0.623) 0.857 0.915 ( -0.209 0.167 -0.327) 0.422 1.073 ( 1.993 5.129 0.218) 5.507 1.077 ( -1.597 4.384 -0.108) 4.667 1.124 ( -1.609 4.905 1.940) 5.514 1.166 ( 0.931 2.786 -0.309) 2.954 1.219 ( 2.271 7.431 -1.140) 7.853 1.242 ( -0.689 8.910 -2.991) 9.424 1.387 ( -2.305 4.504 3.321) 6.052 1.410 ( 1.989 3.646 0.708) 4.213 1.469 ( 2.781 0.800 -0.029) 2.894 1.476 ( -4.357 0.017 -0.688) 4.411 1.511 ( -1.587 2.360 1.976) 3.462 1.552 ( 1.179 1.646 -0.990) 2.253 1.588 ( 1.648 0.687 1.853) 2.573 1.613 ( 1.515 -1.722 0.247) 2.307 1.629 ( -1.310 0.863 -1.171) 1.958 1.644 ( -0.352 1.770 -0.396) 1.847 1.674 ( -0.840 -0.020 0.439) 0.948 1.687 ( 0.515 -2.137 -0.617) 2.283 1.701 ( 1.491 1.139 1.803) 2.602 1.771 ( -0.456 0.229 -3.556) 3.592 1.865 ( -0.406 -2.571 -0.258) 2.616 1.869 ( -0.368 -3.028 -0.681) 3.126 1.885 ( -1.959 -4.388 0.553) 4.837 1.899 ( 0.831 -3.969 -0.897) 4.153 1.986 ( -1.325 -0.646 1.117) 1.849 2.012 ( 2.427 -0.805 -0.926) 2.719 2.227 ( -1.532 7.079 1.114) 7.328 2.247 ( -0.817 6.359 -0.413) 6.425 2.289 ( 3.493 8.112 2.447) 9.165 2.302 ( 0.363 6.080 2.538) 6.598 2.343 ( -3.960 7.736 -1.372) 8.798 2.388 ( 2.418 5.828 -4.131) 7.542 2.411 ( 0.141 5.467 1.022) 5.563 2.451 ( -0.321 5.695 -2.249) 6.131 2.582 ( -0.550 -2.010 4.221) 4.707 2.646 ( -1.892 -1.845 -1.299) 2.945 2.667 ( 1.692 0.280 -0.034) 1.715 2.690 ( -0.911 0.110 -0.714) 1.163 2.730 ( 2.396 0.169 0.347) 2.427 2.748 ( -0.651 1.360 -0.577) 1.615 2.845 ( -1.659 1.013 0.443) 1.994 2.857 ( 2.068 1.086 -0.435) 2.376 2.894 ( 1.316 -1.349 0.947) 2.109 2.906 ( -1.671 -2.243 -0.206) 2.805 3.092 ( -0.603 5.060 0.453) 5.116 3.105 ( 0.563 5.279 -0.711) 5.357 3.285 ( -0.058 0.957 0.204) 0.981 3.288 ( -0.002 0.274 -0.046) 0.278 3.593 ( 0.032 3.473 0.099) 3.475 3.596 ( -0.065 3.560 -0.202) 3.567 3.646 ( -0.278 -9.827 0.345) 9.837 3.653 ( 0.228 -10.019 -0.249) 10.025 4.342 ( 0.001 0.247 1.201) 1.226 4.372 ( -1.153 0.495 -1.433) 1.905 4.424 ( 2.276 1.804 1.081) 3.099 4.452 ( -1.241 1.082 -1.608) 2.302 4.630 ( 0.047 -7.154 2.342) 7.528 4.671 ( -0.012 -8.066 -1.410) 8.189 7.955 ( -2.615 -2.385 0.108) 3.541 7.957 ( 2.593 -2.436 -0.033) 3.558 7.983 ( 0.933 -3.044 0.134) 3.186 7.986 ( -0.896 -2.992 -0.151) 3.126 8.198 ( 0.232 -2.030 1.171) 2.355 8.224 ( -0.259 -2.933 -1.122) 3.151 8.384 ( -0.744 1.107 0.873) 1.594 8.404 ( 0.960 0.968 -0.871) 1.618 8.471 ( 1.548 2.348 0.005) 2.812 8.478 ( -2.268 2.056 -0.626) 3.125 8.497 ( -0.107 -0.161 0.596) 0.627 8.505 ( 0.540 -0.466 -0.093) 0.719 8.615 ( 0.039 -1.213 0.721) 1.411 8.631 ( -0.173 -2.370 -0.680) 2.472 8.779 ( 0.471 1.107 0.885) 1.494 8.809 ( -0.195 -0.036 -1.895) 1.905 8.911 ( 0.072 3.435 1.739) 3.850 8.936 ( -0.483 1.797 -0.088) 1.863 9.090 ( 0.889 8.942 0.387) 8.994 9.104 ( -0.684 6.130 -0.560) 6.193 9.167 ( 1.117 4.394 0.462) 4.557 9.179 ( -0.887 3.424 -0.527) 3.576 9.230 ( 0.084 3.073 0.426) 3.103 9.236 ( -0.130 3.035 -0.083) 3.039 9.415 ( 0.491 4.848 2.884) 5.662 9.509 ( -0.925 4.008 -5.703) 7.032 9.748 ( -1.189 -0.895 1.775) 2.316 9.776 ( 1.476 -0.962 -0.742) 1.912 9.819 ( 2.954 -2.417 1.135) 3.982 9.851 ( -2.911 -2.104 -0.895) 3.702 9.922 ( 2.098 -2.241 0.702) 3.149 9.936 ( -1.977 -3.066 -0.325) 3.663 ======================= Grid point 57 (28/34) ======================= q-point: (-0.17 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.591 ( 4.342 7.596 4.663) 9.915 0.710 ( 1.166 3.824 -4.389) 5.937 0.850 ( -1.694 0.725 -0.182) 1.851 0.865 ( -1.244 3.434 -0.208) 3.658 0.886 ( -1.091 3.643 -0.461) 3.830 0.913 ( 0.475 0.391 -0.112) 0.625 0.920 ( -0.677 3.584 -1.027) 3.789 1.002 ( -2.069 4.162 0.785) 4.714 1.051 ( 3.281 6.678 1.280) 7.550 1.091 ( -0.423 7.901 -2.161) 8.203 1.136 ( 2.753 4.301 -2.011) 5.489 1.162 ( -0.658 1.834 -0.965) 2.175 1.252 ( -2.583 5.802 3.211) 7.116 1.353 ( -7.853 4.587 0.026) 9.094 1.414 ( -4.012 -1.445 -0.437) 4.287 1.442 ( 5.289 3.340 2.466) 6.724 1.517 ( 2.941 0.943 0.779) 3.185 1.562 ( 1.436 2.668 0.445) 3.063 1.583 ( 4.190 5.545 1.128) 7.041 1.610 ( 0.514 -0.225 0.898) 1.059 1.633 ( 1.476 0.688 -1.031) 1.927 1.637 ( -1.751 -0.415 1.001) 2.059 1.669 ( -1.657 -2.885 0.805) 3.423 1.679 ( 3.179 1.690 -0.165) 3.604 1.733 ( -0.164 -0.552 -1.951) 2.034 1.767 ( 1.329 2.207 -2.409) 3.527 1.833 ( -2.154 1.266 -0.898) 2.655 1.874 ( -2.653 4.520 0.486) 5.264 1.934 ( -3.206 -1.414 -0.478) 3.536 1.955 ( -3.187 -1.753 0.183) 3.642 1.970 ( -2.108 -0.110 0.367) 2.143 1.998 ( -2.548 0.011 0.079) 2.549 2.018 ( -2.637 -0.328 -0.067) 2.659 2.146 ( -1.328 2.891 0.324) 3.198 2.157 ( -2.626 3.185 -0.179) 4.132 2.214 ( -2.159 -1.300 -1.069) 2.737 2.330 ( 8.602 7.476 0.626) 11.414 2.335 ( 3.537 7.009 0.035) 7.851 2.386 ( 5.879 5.620 -1.351) 8.244 2.417 ( 5.679 6.082 -0.657) 8.347 2.571 ( -3.545 1.434 0.967) 3.945 2.600 ( -2.008 -0.127 3.040) 3.646 2.657 ( -3.156 -0.277 0.791) 3.266 2.701 ( 2.198 2.074 0.097) 3.024 2.729 ( 1.963 -1.089 -1.180) 2.536 2.785 ( -0.701 1.356 -0.977) 1.812 2.792 ( -0.115 1.065 -0.523) 1.192 2.867 ( 3.726 0.868 0.582) 3.870 2.917 ( -0.932 -1.501 -0.479) 1.831 2.929 ( -0.629 0.451 -0.394) 0.869 3.018 ( -1.773 0.434 -0.425) 1.875 3.030 ( -1.573 1.227 0.785) 2.144 3.286 ( 1.112 0.495 0.361) 1.269 3.313 ( 1.830 -0.115 -0.337) 1.864 3.537 ( 0.386 3.250 0.173) 3.278 3.544 ( 0.787 3.523 0.058) 3.611 3.782 ( -0.861 -8.096 0.153) 8.143 3.798 ( -0.293 -7.929 -0.228) 7.938 4.290 ( -3.924 0.416 0.380) 3.964 4.323 ( -2.821 0.845 -0.156) 2.949 4.460 ( 4.893 2.583 -0.310) 5.542 4.480 ( 5.582 1.330 -0.683) 5.779 4.734 ( -1.384 -6.624 3.051) 7.423 4.769 ( -1.942 -6.858 -1.831) 7.359 7.949 ( -3.064 -2.898 0.146) 4.220 8.008 ( -1.420 -2.822 -0.392) 3.183 8.053 ( 3.017 -3.304 0.209) 4.480 8.064 ( 2.168 -3.338 0.039) 3.980 8.244 ( 0.250 -3.027 1.514) 3.394 8.266 ( 0.166 -2.789 -1.261) 3.066 8.322 ( -3.178 2.049 0.424) 3.805 8.347 ( -3.859 1.943 -0.239) 4.327 8.471 ( 4.667 1.648 -0.511) 4.976 8.485 ( 3.819 1.168 0.559) 4.032 8.526 ( 0.990 -1.446 0.600) 1.852 8.534 ( 1.606 -0.618 -0.583) 1.817 8.615 ( 0.252 1.484 1.227) 1.942 8.637 ( -0.166 0.383 -1.406) 1.467 8.697 ( -4.323 4.595 0.090) 6.309 8.821 ( -0.962 -0.371 -0.072) 1.034 8.882 ( 0.395 1.429 1.788) 2.323 8.913 ( -0.519 -0.273 -1.462) 1.575 8.976 ( 2.837 8.424 1.886) 9.087 9.026 ( 0.597 4.153 -1.970) 4.635 9.057 ( -1.697 4.896 0.098) 5.183 9.160 ( 3.064 3.622 -0.400) 4.761 9.171 ( -1.130 3.325 0.047) 3.512 9.174 ( -1.114 2.995 0.185) 3.200 9.349 ( -1.755 3.496 1.401) 4.155 9.405 ( -1.561 4.089 -3.975) 5.913 9.743 ( -1.354 -0.960 1.322) 2.122 9.805 ( -0.388 -1.731 -0.628) 1.882 9.830 ( -2.272 -1.154 -1.102) 2.776 9.890 ( -0.053 -0.339 0.283) 0.444 9.926 ( 0.430 -0.332 0.868) 1.024 10.042 ( 5.430 -3.943 0.404) 6.723 ======================= Grid point 61 (29/34) ======================= q-point: (-0.50 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.855 ( -0.810 -0.000 -0.376) 0.892 0.855 ( 0.834 0.000 -0.369) 0.912 0.876 ( -1.120 -0.000 0.524) 1.237 0.888 ( 1.084 0.000 -0.493) 1.191 0.893 ( -0.170 -0.000 0.384) 0.420 0.897 ( 0.110 0.000 0.013) 0.111 1.119 ( -0.991 -0.000 -0.182) 1.008 1.119 ( 0.961 0.000 -0.318) 1.013 1.211 ( 0.739 0.000 0.518) 0.903 1.216 ( -0.988 -0.000 0.365) 1.054 1.453 ( -4.540 -0.000 -0.347) 4.553 1.456 ( 5.675 0.000 -0.648) 5.712 1.471 ( -4.672 -0.000 0.269) 4.680 1.473 ( 3.072 0.000 -0.027) 3.072 1.477 ( -0.751 -0.000 0.184) 0.773 1.487 ( 2.048 0.000 -0.404) 2.088 1.511 ( -1.962 -0.000 0.993) 2.199 1.535 ( 2.161 0.000 -0.644) 2.255 1.577 ( -1.802 -0.000 2.258) 2.889 1.590 ( -4.011 -0.000 0.528) 4.045 1.608 ( 1.276 0.000 2.169) 2.516 1.630 ( 2.136 0.000 -3.856) 4.408 1.655 ( 2.759 0.000 3.241) 4.257 1.672 ( -0.098 -0.000 -2.102) 2.105 1.714 ( 1.958 0.000 -3.477) 3.991 1.733 ( -0.977 -0.000 -3.008) 3.163 1.796 ( -0.386 -0.000 0.699) 0.799 1.798 ( -0.969 -0.000 0.681) 1.184 1.831 ( 0.501 0.000 0.266) 0.568 1.833 ( -1.708 -0.000 0.093) 1.710 1.995 ( 1.586 0.000 1.350) 2.083 1.997 ( -0.735 -0.000 1.294) 1.488 2.368 ( 2.916 0.000 0.452) 2.951 2.376 ( 0.632 0.000 0.689) 0.935 2.379 ( -2.595 -0.000 -0.454) 2.634 2.381 ( -0.858 -0.000 0.514) 1.000 2.477 ( -2.387 -0.000 1.012) 2.593 2.483 ( -2.575 -0.000 2.036) 3.283 2.542 ( 2.999 0.000 -2.765) 4.079 2.551 ( 2.637 0.000 -1.731) 3.154 2.616 ( -2.941 -0.000 0.830) 3.056 2.626 ( -0.501 -0.000 1.808) 1.876 2.647 ( 2.667 0.000 -1.465) 3.043 2.666 ( 0.390 0.000 -1.555) 1.603 2.741 ( 3.290 0.000 -0.010) 3.290 2.744 ( -4.097 -0.000 -0.252) 4.104 2.812 ( 1.241 0.000 0.070) 1.243 2.815 ( -1.244 -0.000 -0.084) 1.247 2.899 ( 0.359 0.000 0.468) 0.590 2.901 ( -0.252 -0.000 0.386) 0.461 3.303 ( 2.535 0.000 0.097) 2.537 3.308 ( -2.778 -0.000 -0.365) 2.802 3.312 ( 0.787 0.000 0.423) 0.894 3.320 ( -0.703 -0.000 -0.163) 0.722 3.356 ( -1.689 -0.000 0.019) 1.689 3.357 ( 1.819 0.000 -0.064) 1.820 3.666 ( 0.029 0.000 0.093) 0.098 3.666 ( -0.085 -0.000 0.029) 0.090 4.390 ( -3.841 -0.000 0.085) 3.842 4.394 ( 3.069 0.000 -0.251) 3.079 4.449 ( -0.563 -0.000 0.852) 1.021 4.469 ( 0.161 0.000 -0.895) 0.910 4.472 ( 4.637 0.000 0.906) 4.724 4.489 ( -3.507 -0.000 -0.612) 3.560 7.925 ( -1.052 -0.000 0.112) 1.058 7.927 ( 0.483 0.000 0.129) 0.500 7.928 ( 0.412 0.000 -0.131) 0.432 7.929 ( 0.146 0.000 -0.049) 0.154 8.171 ( -0.642 -0.000 0.003) 0.642 8.171 ( 0.648 0.000 -0.028) 0.649 8.401 ( -0.521 -0.000 0.089) 0.529 8.401 ( 0.592 0.000 0.030) 0.593 8.522 ( 1.323 0.000 0.086) 1.326 8.525 ( 0.185 0.000 0.250) 0.311 8.527 ( -1.813 -0.000 -0.386) 1.853 8.531 ( -0.007 -0.000 -0.287) 0.287 8.545 ( 2.084 0.000 0.199) 2.093 8.545 ( -1.905 -0.000 0.149) 1.910 8.800 ( -0.182 -0.000 -0.489) 0.522 8.800 ( 0.409 0.000 -0.488) 0.637 8.976 ( -0.902 -0.000 0.584) 1.075 8.976 ( 0.491 0.000 0.558) 0.743 9.216 ( -0.351 -0.000 0.318) 0.474 9.225 ( 0.666 0.000 -0.431) 0.793 9.235 ( -0.229 -0.000 0.620) 0.661 9.245 ( 0.413 0.000 -0.333) 0.530 9.278 ( 0.329 0.000 0.033) 0.331 9.281 ( -0.599 -0.000 -0.192) 0.629 9.578 ( -1.899 -0.000 -0.360) 1.933 9.578 ( 1.646 0.000 -0.519) 1.726 9.759 ( 0.928 0.000 0.436) 1.025 9.767 ( -0.055 -0.000 0.044) 0.071 9.789 ( 0.907 0.000 1.795) 2.011 9.804 ( -0.770 -0.000 1.102) 1.344 9.827 ( -0.558 -0.000 -1.259) 1.377 9.830 ( -0.100 -0.000 -1.633) 1.636 ======================= Grid point 62 (30/34) ======================= q-point: (-0.33 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.808 ( 1.176 4.846 -0.411) 5.003 0.825 ( 0.907 2.931 -0.133) 3.071 0.848 ( -2.216 0.109 -0.489) 2.272 0.871 ( -1.799 0.555 0.213) 1.895 0.910 ( 0.340 -0.499 -0.183) 0.631 0.914 ( 0.235 -0.682 0.135) 0.734 1.091 ( -2.262 1.595 0.012) 2.768 1.121 ( -1.193 2.080 -0.451) 2.440 1.151 ( -3.029 3.585 1.072) 4.814 1.187 ( -2.039 0.824 0.175) 2.206 1.327 ( -5.668 3.428 -0.582) 6.649 1.354 ( -3.080 5.223 -1.407) 6.225 1.364 ( -2.925 5.095 -0.139) 5.877 1.402 ( -3.889 2.715 -0.088) 4.744 1.488 ( -2.679 0.084 1.893) 3.281 1.496 ( 0.027 2.656 2.150) 3.417 1.546 ( 2.544 -0.237 -0.422) 2.590 1.560 ( -0.941 -3.438 0.026) 3.565 1.569 ( -0.928 2.472 -0.350) 2.663 1.612 ( 0.599 0.507 -0.967) 1.246 1.634 ( -1.288 0.506 -0.270) 1.410 1.639 ( 1.557 -2.052 -0.419) 2.610 1.663 ( 0.476 -1.123 -1.103) 1.645 1.697 ( -2.000 -1.616 -1.382) 2.920 1.727 ( 0.703 -2.102 0.471) 2.267 1.750 ( 2.182 -0.914 -0.006) 2.366 1.806 ( 1.438 -1.843 0.732) 2.449 1.822 ( 2.243 0.407 1.245) 2.598 1.869 ( 3.325 -2.054 0.758) 3.982 1.886 ( 2.824 -2.538 -0.130) 3.799 1.976 ( -1.318 0.490 -0.690) 1.566 2.009 ( -0.397 -0.816 -0.352) 0.974 2.262 ( -6.995 7.209 0.809) 10.078 2.286 ( -6.896 3.334 -0.114) 7.661 2.287 ( -6.253 7.831 -0.154) 10.022 2.317 ( -6.516 4.221 0.986) 7.826 2.424 ( -2.415 -0.493 1.530) 2.901 2.439 ( 1.129 3.558 0.716) 3.801 2.535 ( -4.058 -1.537 0.099) 4.340 2.551 ( 0.916 2.674 0.352) 2.849 2.590 ( -1.506 -1.402 -1.035) 2.303 2.595 ( 4.024 0.628 -2.560) 4.810 2.650 ( -1.532 -1.087 -0.227) 1.892 2.667 ( 1.721 2.086 -0.454) 2.742 2.775 ( 2.899 -0.206 -0.650) 2.978 2.798 ( -0.605 -0.797 0.136) 1.010 2.828 ( 3.003 0.804 0.332) 3.126 2.842 ( 0.156 -2.821 -0.634) 2.896 2.891 ( -0.210 -0.240 1.117) 1.162 2.898 ( 0.490 0.468 0.351) 0.763 3.121 ( -6.514 4.857 0.023) 8.125 3.138 ( -6.019 6.019 -0.129) 8.513 3.305 ( -0.033 0.196 -0.166) 0.259 3.326 ( 0.303 -0.862 0.170) 0.929 3.546 ( 7.075 -5.755 -0.001) 9.120 3.551 ( 6.816 -6.170 0.100) 9.195 3.631 ( -1.528 2.014 0.110) 2.530 3.638 ( -1.469 1.763 -0.006) 2.294 4.316 ( -3.136 1.682 0.188) 3.563 4.361 ( -2.246 2.365 0.190) 3.267 4.489 ( 3.751 -0.152 -0.208) 3.760 4.498 ( 2.194 -2.115 -0.559) 3.099 4.522 ( 0.084 -6.156 0.390) 6.169 4.584 ( 4.273 -3.322 0.187) 5.415 7.908 ( -0.645 0.305 0.086) 0.719 7.949 ( 0.862 -0.790 -0.149) 1.179 7.963 ( 1.745 -2.902 0.072) 3.387 7.972 ( 3.117 -1.973 0.034) 3.690 8.176 ( 0.060 -1.224 0.041) 1.226 8.198 ( 1.308 -1.377 0.009) 1.899 8.381 ( -1.772 1.079 0.137) 2.079 8.404 ( -1.026 1.021 -0.250) 1.469 8.470 ( -1.146 1.265 -0.092) 1.709 8.488 ( -0.419 0.367 0.106) 0.567 8.535 ( 0.739 -0.851 0.071) 1.129 8.546 ( 1.522 -0.304 -0.148) 1.559 8.583 ( 1.173 -1.145 0.121) 1.643 8.587 ( 0.413 -1.777 0.200) 1.835 8.798 ( 0.103 1.298 -0.845) 1.552 8.803 ( 0.357 -0.482 -0.259) 0.653 8.935 ( -2.770 1.122 0.602) 3.049 8.953 ( -1.311 2.023 0.961) 2.595 9.161 ( -2.743 5.139 -0.520) 5.848 9.174 ( -2.675 2.970 -0.063) 3.998 9.213 ( -0.458 3.088 0.000) 3.122 9.226 ( -0.736 0.654 -0.050) 0.986 9.250 ( -1.808 1.404 0.060) 2.290 9.263 ( -1.175 1.527 0.108) 1.930 9.480 ( -4.687 4.495 0.464) 6.511 9.535 ( -1.065 5.022 -0.592) 5.168 9.738 ( -0.636 1.249 -0.466) 1.478 9.761 ( -0.446 0.030 -0.619) 0.764 9.818 ( 0.894 -1.001 -0.654) 1.492 9.827 ( 1.636 -1.812 1.798) 3.032 9.856 ( -0.402 -3.579 -0.500) 3.636 9.921 ( 4.026 -5.263 0.154) 6.628 ======================= Grid point 63 (31/34) ======================= q-point: (-0.17 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.767 ( 4.317 5.419 -1.155) 7.024 0.796 ( -0.855 3.593 0.332) 3.708 0.819 ( -0.502 1.344 -0.291) 1.464 0.849 ( -1.878 -3.685 -1.196) 4.306 0.912 ( -0.078 0.366 0.228) 0.438 0.919 ( -0.010 0.242 -0.001) 0.243 0.975 ( -5.353 3.913 -1.867) 6.888 1.001 ( -4.276 5.511 -0.458) 6.990 1.073 ( -2.955 1.627 1.882) 3.863 1.145 ( -1.766 1.654 -0.400) 2.453 1.200 ( -3.747 4.320 0.298) 5.726 1.224 ( -2.662 5.040 -0.723) 5.746 1.279 ( -2.342 1.022 -0.723) 2.656 1.318 ( -2.478 1.197 0.133) 2.755 1.391 ( 0.360 7.276 0.643) 7.313 1.455 ( -7.641 -0.868 0.025) 7.690 1.559 ( 3.671 -1.308 -0.111) 3.899 1.569 ( -0.242 -1.043 -0.331) 1.121 1.585 ( 0.030 -1.763 -0.410) 1.811 1.601 ( -0.055 -2.017 0.255) 2.033 1.634 ( -1.926 -2.727 1.988) 3.885 1.668 ( 1.036 0.977 1.834) 2.322 1.686 ( 0.236 -0.945 -0.313) 1.023 1.705 ( -1.914 -1.971 -0.098) 2.750 1.756 ( 4.233 4.662 -0.094) 6.298 1.777 ( -2.834 -4.552 -0.631) 5.399 1.842 ( 2.384 4.273 2.225) 5.375 1.858 ( -1.428 -1.785 1.198) 2.581 1.892 ( -4.009 3.239 0.080) 5.155 1.922 ( 0.281 0.394 1.678) 1.746 1.958 ( -0.929 2.661 -0.782) 2.925 1.982 ( -0.759 1.601 1.790) 2.518 2.052 ( 1.655 6.420 -3.414) 7.458 2.110 ( -4.546 -1.912 -2.115) 5.366 2.159 ( -3.697 2.273 -1.523) 4.599 2.174 ( -3.006 3.355 0.766) 4.569 2.384 ( -1.403 1.475 -0.580) 2.117 2.419 ( -1.165 0.073 1.104) 1.606 2.526 ( -2.748 -3.324 2.024) 4.764 2.549 ( 2.112 1.727 1.002) 2.907 2.604 ( -1.192 -0.693 -0.691) 1.542 2.618 ( -2.194 -1.310 -1.006) 2.746 2.640 ( 5.816 5.443 -0.822) 8.008 2.646 ( -0.049 -1.407 -1.464) 2.031 2.765 ( -2.433 1.378 -0.339) 2.816 2.795 ( -0.400 1.127 -0.018) 1.196 2.821 ( 2.443 2.603 0.239) 3.578 2.865 ( -1.659 -0.096 -0.048) 1.662 2.905 ( -0.943 -1.231 -1.579) 2.213 2.929 ( 0.062 -1.770 0.662) 1.891 2.984 ( -3.514 2.517 0.267) 4.331 3.027 ( 0.292 1.558 1.203) 1.990 3.303 ( -0.199 -0.250 -0.261) 0.413 3.346 ( 0.618 -0.680 0.187) 0.937 3.568 ( -1.558 1.559 0.588) 2.281 3.583 ( -1.315 1.648 -0.331) 2.134 3.710 ( 4.574 -3.244 -0.055) 5.608 3.722 ( 4.112 -4.170 0.015) 5.857 4.256 ( -1.896 1.163 0.263) 2.240 4.301 ( -1.806 1.313 -0.135) 2.237 4.557 ( 4.298 0.105 0.728) 4.361 4.569 ( 2.425 -1.969 -0.404) 3.149 4.605 ( -1.427 -5.641 -0.259) 5.825 4.682 ( 2.895 -2.034 0.231) 3.546 7.900 ( -0.118 0.000 0.167) 0.204 7.971 ( 0.656 -0.621 -0.468) 1.017 8.048 ( 2.596 -3.167 0.067) 4.096 8.060 ( 3.245 -2.589 0.120) 4.153 8.207 ( 0.533 -2.164 0.136) 2.233 8.248 ( 1.803 -1.881 0.212) 2.614 8.317 ( -2.380 2.396 0.208) 3.383 8.330 ( -2.707 2.715 -0.204) 3.839 8.487 ( 1.303 -1.587 -0.065) 2.054 8.509 ( 0.469 -2.192 0.062) 2.242 8.567 ( 0.337 -1.613 0.155) 1.655 8.571 ( 1.714 0.174 0.183) 1.733 8.596 ( -0.253 -0.714 -0.013) 0.758 8.625 ( 1.759 -0.684 -0.150) 1.894 8.740 ( -1.009 5.396 -0.071) 5.490 8.790 ( -3.298 1.073 -0.315) 3.482 8.891 ( -1.895 0.000 0.318) 1.922 8.914 ( -0.196 1.274 0.468) 1.372 9.046 ( -1.969 3.555 -0.023) 4.064 9.059 ( -3.241 3.453 -0.892) 4.819 9.167 ( -0.090 2.458 0.110) 2.462 9.179 ( -2.616 1.625 -0.027) 3.080 9.205 ( -0.259 3.553 0.027) 3.562 9.214 ( -0.952 0.793 0.018) 1.239 9.338 ( -5.171 3.432 -0.137) 6.208 9.441 ( -1.175 4.298 0.197) 4.461 9.720 ( -0.840 -0.277 -0.233) 0.915 9.751 ( -0.413 -0.002 -1.047) 1.125 9.836 ( 0.900 -0.099 -0.164) 0.920 9.872 ( -0.606 -1.625 0.124) 1.739 9.915 ( 1.454 -3.037 0.569) 3.415 10.056 ( 3.956 -3.651 0.276) 5.390 ======================= Grid point 68 (32/34) ======================= q-point: (-0.33 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.748 ( -6.818 -0.000 0.158) 6.820 0.835 ( -1.826 -0.000 -0.608) 1.925 0.866 ( 0.177 0.000 -0.613) 0.638 0.889 ( 0.059 0.000 0.268) 0.274 0.893 ( 0.607 0.000 -0.082) 0.612 0.917 ( 0.496 0.000 0.132) 0.513 1.075 ( -2.908 -0.000 -0.691) 2.989 1.099 ( -4.814 -0.000 -0.463) 4.836 1.127 ( -3.898 -0.000 1.365) 4.130 1.156 ( -3.678 -0.000 -0.051) 3.679 1.188 ( -8.683 -0.000 -2.764) 9.112 1.297 ( -6.814 -0.000 -3.873) 7.837 1.336 ( -5.496 -0.000 6.128) 8.232 1.413 ( -4.987 -0.000 0.158) 4.990 1.471 ( -3.047 -0.000 1.759) 3.518 1.478 ( -0.545 -0.000 -1.491) 1.587 1.522 ( -4.985 -0.000 1.688) 5.263 1.549 ( 1.402 0.000 -1.041) 1.746 1.573 ( -1.458 -0.000 -1.642) 2.196 1.586 ( -2.583 -0.000 1.657) 3.069 1.624 ( 1.388 0.000 0.449) 1.459 1.635 ( -4.830 -0.000 0.008) 4.830 1.660 ( 1.998 0.000 0.960) 2.217 1.668 ( 1.920 0.000 1.109) 2.217 1.696 ( 0.930 0.000 -1.505) 1.770 1.790 ( 1.935 0.000 -1.247) 2.301 1.872 ( 2.426 0.000 1.085) 2.658 1.877 ( 5.978 0.000 -0.425) 5.993 1.901 ( 3.531 0.000 0.196) 3.537 1.912 ( 0.725 0.000 -0.829) 1.101 1.970 ( 2.376 0.000 -1.375) 2.745 1.981 ( -1.368 -0.000 -0.040) 1.368 2.211 ( -5.413 -0.000 -0.662) 5.454 2.233 ( -8.774 -0.000 2.749) 9.195 2.256 ( -6.179 -0.000 1.225) 6.299 2.304 ( -5.333 -0.000 1.284) 5.485 2.324 ( -5.852 -0.000 -1.174) 5.968 2.417 ( -6.862 -0.000 -3.755) 7.822 2.427 ( -5.744 -0.000 -0.253) 5.749 2.448 ( -8.053 -0.000 -0.318) 8.059 2.560 ( 2.084 0.000 3.484) 4.060 2.650 ( 0.014 0.000 -1.133) 1.133 2.683 ( -0.087 -0.000 1.754) 1.757 2.690 ( 4.230 0.000 -1.447) 4.471 2.757 ( -1.665 -0.000 -0.195) 1.676 2.812 ( -1.077 -0.000 -0.165) 1.089 2.838 ( 1.509 0.000 -1.090) 1.862 2.845 ( -1.398 -0.000 -0.247) 1.420 2.895 ( 0.026 0.000 0.795) 0.796 2.926 ( 2.720 0.000 0.518) 2.769 3.054 ( -5.264 -0.000 0.179) 5.267 3.114 ( -4.947 -0.000 -0.662) 4.991 3.280 ( -0.934 -0.000 -0.622) 1.122 3.282 ( -1.171 -0.000 0.794) 1.415 3.603 ( -3.649 -0.000 0.011) 3.649 3.608 ( -3.395 -0.000 0.186) 3.400 3.657 ( 10.089 0.000 -0.434) 10.098 3.670 ( 10.620 0.000 0.435) 10.629 4.306 ( -1.188 -0.000 0.290) 1.223 4.366 ( -1.738 -0.000 0.006) 1.738 4.429 ( -1.617 -0.000 0.926) 1.863 4.467 ( -0.115 -0.000 -1.686) 1.689 4.579 ( 6.078 0.000 0.689) 6.116 4.679 ( 7.808 0.000 0.097) 7.808 7.942 ( 2.299 0.000 -0.044) 2.300 7.954 ( 2.299 0.000 0.275) 2.316 7.988 ( 3.452 0.000 -0.198) 3.457 7.994 ( 2.928 0.000 0.066) 2.929 8.173 ( 0.857 0.000 0.027) 0.857 8.213 ( 2.043 0.000 0.024) 2.044 8.366 ( -1.412 -0.000 -0.044) 1.412 8.410 ( -0.362 -0.000 -0.082) 0.371 8.470 ( -3.273 -0.000 0.178) 3.278 8.475 ( -3.034 -0.000 -0.120) 3.036 8.490 ( 0.028 0.000 0.166) 0.168 8.515 ( 1.083 0.000 -0.295) 1.123 8.620 ( 1.610 0.000 0.391) 1.657 8.622 ( 3.097 0.000 -0.230) 3.105 8.793 ( -0.565 -0.000 -0.513) 0.763 8.821 ( 0.797 0.000 -0.825) 1.147 8.891 ( -3.880 -0.000 1.514) 4.165 8.938 ( -2.448 -0.000 0.694) 2.545 9.141 ( -4.391 -0.000 -0.364) 4.406 9.168 ( -5.049 -0.000 -0.302) 5.058 9.179 ( -5.381 -0.000 -0.241) 5.387 9.190 ( -2.629 -0.000 -0.060) 2.630 9.224 ( -2.741 -0.000 0.239) 2.752 9.239 ( -3.023 -0.000 0.124) 3.026 9.425 ( -6.025 -0.000 0.835) 6.083 9.563 ( -2.009 -0.000 -2.732) 3.391 9.745 ( -0.209 -0.000 1.144) 1.163 9.785 ( 0.495 0.000 -0.096) 0.505 9.800 ( 0.249 0.000 -1.398) 1.420 9.837 ( 3.698 0.000 1.061) 3.847 9.869 ( 1.389 0.000 0.367) 1.437 9.906 ( 3.047 0.000 -0.041) 3.047 ======================= Grid point 69 (33/34) ======================= q-point: (-0.17 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.669 ( -9.392 -5.468 0.482) 10.878 0.761 ( -7.665 3.679 1.505) 8.634 0.863 ( 0.521 0.712 -0.069) 0.885 0.865 ( 0.216 2.293 -1.103) 2.554 0.906 ( -1.197 0.421 -0.536) 1.378 0.914 ( -2.179 1.213 -0.901) 2.652 0.923 ( -3.135 1.534 -1.274) 3.716 1.025 ( -4.356 3.955 -2.412) 6.359 1.063 ( -3.713 -0.877 0.131) 3.818 1.077 ( -6.483 -3.500 0.452) 7.381 1.118 ( -3.548 -1.276 -1.265) 3.977 1.174 ( -7.045 0.282 -0.938) 7.113 1.246 ( -7.176 0.524 1.153) 7.287 1.349 ( -5.312 5.229 -0.385) 7.464 1.383 ( -4.002 -3.923 4.238) 7.027 1.410 ( -1.119 2.414 2.016) 3.339 1.512 ( -0.370 0.673 1.375) 1.575 1.542 ( -1.156 -1.103 -0.412) 1.650 1.574 ( -2.257 -3.469 -0.065) 4.139 1.596 ( 0.845 -0.660 -0.733) 1.299 1.606 ( 1.562 0.005 0.995) 1.853 1.636 ( -0.022 -0.160 0.114) 0.198 1.662 ( -1.155 0.726 0.075) 1.366 1.708 ( 0.310 -2.287 1.353) 2.675 1.718 ( 1.968 -0.495 -0.356) 2.060 1.795 ( -2.642 -1.105 -3.280) 4.354 1.828 ( -3.777 1.818 -0.414) 4.212 1.902 ( -1.190 1.188 1.998) 2.611 1.913 ( 1.146 4.194 -1.280) 4.532 1.964 ( -3.089 1.644 -0.536) 3.540 1.969 ( 2.589 0.396 -0.518) 2.670 2.019 ( 2.767 -0.999 -0.812) 3.052 2.050 ( -0.884 3.836 0.012) 3.937 2.132 ( -2.970 1.109 -1.493) 3.504 2.166 ( -0.377 4.674 -0.885) 4.772 2.174 ( -0.718 2.257 1.439) 2.772 2.313 ( -9.934 -10.321 -0.247) 14.327 2.339 ( -4.878 -1.357 1.546) 5.294 2.377 ( -3.968 -1.700 -1.068) 4.447 2.412 ( -5.967 -7.651 -0.891) 9.743 2.581 ( -2.440 2.359 0.240) 3.402 2.591 ( 0.024 0.667 2.070) 2.175 2.696 ( -0.272 1.345 1.551) 2.071 2.714 ( -3.175 -0.625 0.448) 3.267 2.744 ( 3.645 0.660 -2.000) 4.210 2.780 ( -3.686 1.315 -0.307) 3.926 2.824 ( -1.543 -3.372 -0.885) 3.812 2.863 ( -1.163 -2.853 0.267) 3.092 2.894 ( 0.398 2.633 0.663) 2.744 2.915 ( 1.101 2.490 0.302) 2.739 3.014 ( -1.341 3.582 -0.068) 3.825 3.042 ( -0.164 -1.525 -0.191) 1.545 3.283 ( -0.029 -0.685 0.812) 1.063 3.302 ( -0.226 -2.830 -0.833) 2.959 3.544 ( -3.378 0.039 0.262) 3.388 3.555 ( -3.373 -0.120 -0.027) 3.376 3.792 ( 7.659 0.614 -0.071) 7.683 3.807 ( 7.882 1.149 -0.009) 7.965 4.271 ( -0.210 2.435 0.119) 2.447 4.312 ( -0.841 2.564 0.062) 2.699 4.456 ( -2.891 -5.403 0.331) 6.136 4.505 ( -0.798 -5.022 -1.948) 5.445 4.670 ( 5.927 0.884 2.544) 6.510 4.783 ( 7.186 1.584 -0.492) 7.375 7.946 ( 3.055 2.733 0.137) 4.101 8.008 ( 2.916 1.588 -0.526) 3.362 8.046 ( 3.455 -2.861 0.616) 4.528 8.075 ( 3.420 -2.142 -0.119) 4.037 8.201 ( 1.740 -1.079 0.600) 2.134 8.258 ( 2.425 -1.176 -0.564) 2.753 8.323 ( -1.594 2.598 0.381) 3.072 8.349 ( -1.510 3.668 -0.072) 3.967 8.453 ( -1.959 -3.617 -0.160) 4.116 8.472 ( -1.009 -3.199 0.082) 3.356 8.517 ( 0.249 -1.735 0.464) 1.813 8.545 ( 0.852 -1.301 -0.448) 1.619 8.620 ( -0.958 0.703 0.534) 1.303 8.649 ( 0.296 -0.189 -0.727) 0.807 8.754 ( -4.345 2.380 -0.280) 4.962 8.802 ( 0.589 2.826 -0.021) 2.887 8.858 ( -1.957 -0.295 1.515) 2.493 8.917 ( -0.168 -0.605 0.297) 0.694 9.022 ( -6.834 1.149 0.119) 6.931 9.055 ( -4.237 2.960 -1.206) 5.307 9.094 ( -6.500 -1.393 -0.026) 6.648 9.156 ( -3.134 -0.011 0.187) 3.140 9.180 ( -3.430 0.780 -0.082) 3.519 9.190 ( -2.981 -1.285 -0.202) 3.253 9.332 ( -3.168 2.344 0.446) 3.966 9.477 ( -2.959 3.687 -4.135) 6.281 9.731 ( 0.875 1.894 1.486) 2.561 9.781 ( 1.629 1.946 -0.241) 2.549 9.829 ( -0.270 -2.590 -0.174) 2.610 9.851 ( 0.074 1.439 0.011) 1.441 9.896 ( 1.651 -1.908 0.471) 2.566 10.047 ( 4.346 -6.331 0.363) 7.688 ======================= Grid point 75 (34/34) ======================= q-point: (-0.17 -0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.475 ( -11.279 -0.000 5.594) 12.590 0.665 ( -13.310 -0.000 5.887) 14.554 0.828 ( -6.789 -0.000 -8.631) 10.981 0.840 ( -11.897 -0.000 -1.050) 11.943 0.859 ( -0.575 -0.000 0.087) 0.582 0.894 ( -0.176 -0.000 0.176) 0.248 0.907 ( -0.053 -0.000 -0.194) 0.201 0.913 ( -0.509 -0.000 0.219) 0.554 0.968 ( -5.005 -0.000 0.636) 5.045 0.999 ( -12.921 -0.000 9.043) 15.771 1.045 ( -2.469 -0.000 -2.019) 3.189 1.068 ( -5.403 -0.000 -3.714) 6.556 1.080 ( -7.575 -0.000 -2.154) 7.875 1.299 ( 0.003 0.000 3.219) 3.219 1.383 ( -4.259 -0.000 0.463) 4.284 1.413 ( -5.287 -0.000 -0.345) 5.299 1.472 ( 0.517 0.000 2.279) 2.337 1.510 ( 1.621 0.000 -1.966) 2.548 1.522 ( -2.396 -0.000 0.415) 2.432 1.588 ( -0.861 -0.000 -2.001) 2.178 1.634 ( -1.755 -0.000 -5.044) 5.341 1.652 ( -0.897 -0.000 1.452) 1.706 1.685 ( 2.540 0.000 -1.919) 3.184 1.698 ( -2.048 -0.000 -1.429) 2.498 1.705 ( 0.331 0.000 -1.544) 1.579 1.749 ( 3.719 0.000 -1.205) 3.909 1.803 ( -3.833 -0.000 0.188) 3.838 1.821 ( -3.264 -0.000 -0.095) 3.265 1.904 ( -7.891 -0.000 1.054) 7.961 1.943 ( -9.612 -0.000 -4.131) 10.462 2.020 ( 1.988 0.000 0.011) 1.988 2.048 ( 1.989 0.000 1.473) 2.475 2.072 ( 3.086 0.000 0.522) 3.130 2.094 ( -0.235 -0.000 -0.901) 0.931 2.125 ( 1.140 0.000 -0.958) 1.489 2.139 ( -1.518 -0.000 0.954) 1.793 2.239 ( -5.827 -0.000 1.261) 5.962 2.260 ( -5.852 -0.000 0.221) 5.856 2.278 ( -4.383 -0.000 2.149) 4.882 2.285 ( 3.879 0.000 1.844) 4.295 2.567 ( -3.735 -0.000 1.974) 4.225 2.571 ( -4.854 -0.000 -1.386) 5.048 2.664 ( -0.683 -0.000 3.397) 3.465 2.716 ( -0.926 -0.000 1.761) 1.990 2.744 ( -2.524 -0.000 -0.150) 2.528 2.767 ( -2.726 -0.000 -0.151) 2.731 2.778 ( -2.158 -0.000 -0.313) 2.181 2.802 ( 3.689 0.000 -2.573) 4.497 2.937 ( 0.640 0.000 1.373) 1.515 2.957 ( 0.338 0.000 -1.231) 1.276 2.994 ( -0.634 -0.000 0.483) 0.797 3.011 ( -2.130 -0.000 -1.944) 2.884 3.298 ( 1.824 0.000 0.830) 2.004 3.298 ( 1.992 0.000 -0.184) 2.001 3.488 ( -3.363 -0.000 0.109) 3.364 3.498 ( -3.490 -0.000 0.149) 3.493 3.914 ( 6.725 0.000 0.038) 6.725 3.930 ( 6.312 0.000 -0.271) 6.317 4.297 ( 0.061 0.000 0.149) 0.161 4.334 ( -0.794 -0.000 0.118) 0.803 4.362 ( -2.718 -0.000 0.624) 2.788 4.427 ( -2.207 -0.000 -4.194) 4.740 4.785 ( 7.043 0.000 5.406) 8.878 4.901 ( 6.681 0.000 -0.881) 6.739 8.038 ( 3.490 0.000 -0.218) 3.497 8.061 ( 3.636 0.000 -0.249) 3.645 8.086 ( 3.312 0.000 1.589) 3.674 8.108 ( 3.946 0.000 -0.421) 3.968 8.228 ( 2.675 0.000 1.548) 3.090 8.279 ( 1.410 0.000 -1.685) 2.197 8.351 ( -0.293 -0.000 1.119) 1.157 8.361 ( -3.677 -0.000 -0.798) 3.763 8.382 ( -0.233 -0.000 0.838) 0.869 8.400 ( 0.608 0.000 -0.657) 0.895 8.529 ( 1.434 0.000 0.570) 1.543 8.544 ( -1.634 -0.000 0.045) 1.634 8.589 ( -2.139 -0.000 0.036) 2.139 8.611 ( -3.766 -0.000 -0.961) 3.887 8.723 ( -5.538 -0.000 0.407) 5.553 8.764 ( -7.953 -0.000 -1.332) 8.064 8.854 ( -6.930 -0.000 4.472) 8.248 8.874 ( 3.400 0.000 2.477) 4.206 8.960 ( 2.161 0.000 -2.037) 2.970 9.013 ( -2.470 -0.000 -2.005) 3.181 9.037 ( -3.739 -0.000 0.227) 3.746 9.070 ( -5.307 -0.000 -2.853) 6.026 9.135 ( -2.835 -0.000 -0.009) 2.835 9.137 ( -3.145 -0.000 0.019) 3.145 9.295 ( -3.876 -0.000 0.263) 3.885 9.405 ( -7.751 -0.000 -10.353) 12.933 9.776 ( 1.101 0.000 0.679) 1.294 9.795 ( 0.205 0.000 -0.236) 0.313 9.822 ( 1.050 0.000 1.684) 1.985 9.853 ( -1.348 -0.000 0.010) 1.348 9.996 ( 3.547 0.000 3.156) 4.748 10.007 ( 6.054 0.000 0.158) 6.056 =================== 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 3/10368 10.0 6.223 4.969 3.898 0.000 0.095 0.000 3/10368 20.0 2.033 1.742 1.142 0.000 0.033 0.000 3/10368 30.0 1.276 1.108 0.654 0.000 0.018 0.000 3/10368 40.0 0.969 0.846 0.463 0.000 0.012 0.000 3/10368 50.0 0.795 0.697 0.361 0.000 0.009 0.000 3/10368 60.0 0.681 0.598 0.297 0.000 0.007 0.000 3/10368 70.0 0.599 0.527 0.254 0.000 0.006 0.000 3/10368 80.0 0.536 0.473 0.222 0.000 0.006 0.000 3/10368 90.0 0.488 0.431 0.198 0.000 0.005 0.000 3/10368 100.0 0.448 0.396 0.179 0.000 0.005 0.000 3/10368 110.0 0.415 0.368 0.163 0.000 0.004 0.000 3/10368 120.0 0.387 0.343 0.150 0.000 0.004 0.000 3/10368 130.0 0.362 0.322 0.139 0.000 0.004 0.000 3/10368 140.0 0.341 0.303 0.130 0.000 0.004 0.000 3/10368 150.0 0.322 0.287 0.122 0.000 0.003 0.000 3/10368 160.0 0.305 0.272 0.115 0.000 0.003 0.000 3/10368 170.0 0.290 0.259 0.108 0.000 0.003 0.000 3/10368 180.0 0.276 0.247 0.103 0.000 0.003 0.000 3/10368 190.0 0.264 0.236 0.098 0.000 0.003 0.000 3/10368 200.0 0.253 0.226 0.093 0.000 0.003 0.000 3/10368 210.0 0.242 0.217 0.089 0.000 0.003 0.000 3/10368 220.0 0.232 0.208 0.085 0.000 0.003 0.000 3/10368 230.0 0.223 0.200 0.082 0.000 0.003 0.000 3/10368 240.0 0.215 0.193 0.078 0.000 0.002 0.000 3/10368 250.0 0.207 0.186 0.075 0.000 0.002 0.000 3/10368 260.0 0.200 0.180 0.073 0.000 0.002 0.000 3/10368 270.0 0.194 0.174 0.070 0.000 0.002 0.000 3/10368 280.0 0.187 0.168 0.068 0.000 0.002 0.000 3/10368 290.0 0.181 0.163 0.065 0.000 0.002 0.000 3/10368 300.0 0.176 0.158 0.063 0.000 0.002 0.000 3/10368 310.0 0.171 0.153 0.061 0.000 0.002 0.000 3/10368 320.0 0.166 0.149 0.060 0.000 0.002 0.000 3/10368 330.0 0.161 0.145 0.058 0.000 0.002 0.000 3/10368 340.0 0.157 0.141 0.056 0.000 0.002 0.000 3/10368 350.0 0.152 0.137 0.055 0.000 0.002 0.000 3/10368 360.0 0.149 0.134 0.053 0.000 0.002 0.000 3/10368 370.0 0.145 0.130 0.052 0.000 0.002 0.000 3/10368 380.0 0.141 0.127 0.050 0.000 0.002 0.000 3/10368 390.0 0.138 0.124 0.049 0.000 0.002 0.000 3/10368 400.0 0.135 0.121 0.048 0.000 0.002 0.000 3/10368 410.0 0.131 0.118 0.047 0.000 0.002 0.000 3/10368 420.0 0.128 0.116 0.046 0.000 0.002 0.000 3/10368 430.0 0.126 0.113 0.045 0.000 0.001 0.000 3/10368 440.0 0.123 0.111 0.044 0.000 0.001 0.000 3/10368 450.0 0.120 0.108 0.043 0.000 0.001 0.000 3/10368 460.0 0.118 0.106 0.042 0.000 0.001 0.000 3/10368 470.0 0.115 0.104 0.041 0.000 0.001 0.000 3/10368 480.0 0.113 0.102 0.040 0.000 0.001 0.000 3/10368 490.0 0.111 0.100 0.039 0.000 0.001 0.000 3/10368 500.0 0.109 0.098 0.039 0.000 0.001 0.000 3/10368 510.0 0.107 0.096 0.038 0.000 0.001 0.000 3/10368 520.0 0.105 0.094 0.037 0.000 0.001 0.000 3/10368 530.0 0.103 0.093 0.036 0.000 0.001 0.000 3/10368 540.0 0.101 0.091 0.036 0.000 0.001 0.000 3/10368 550.0 0.099 0.089 0.035 0.000 0.001 0.000 3/10368 560.0 0.098 0.088 0.034 0.000 0.001 0.000 3/10368 570.0 0.096 0.086 0.034 0.000 0.001 0.000 3/10368 580.0 0.094 0.085 0.033 0.000 0.001 0.000 3/10368 590.0 0.093 0.084 0.033 0.000 0.001 0.000 3/10368 600.0 0.091 0.082 0.032 0.000 0.001 0.000 3/10368 610.0 0.090 0.081 0.032 0.000 0.001 0.000 3/10368 620.0 0.088 0.080 0.031 0.000 0.001 0.000 3/10368 630.0 0.087 0.079 0.031 0.000 0.001 0.000 3/10368 640.0 0.086 0.077 0.030 0.000 0.001 0.000 3/10368 650.0 0.084 0.076 0.030 0.000 0.001 0.000 3/10368 660.0 0.083 0.075 0.029 0.000 0.001 0.000 3/10368 670.0 0.082 0.074 0.029 0.000 0.001 0.000 3/10368 680.0 0.081 0.073 0.028 0.000 0.001 0.000 3/10368 690.0 0.080 0.072 0.028 0.000 0.001 0.000 3/10368 700.0 0.079 0.071 0.028 0.000 0.001 0.000 3/10368 710.0 0.077 0.070 0.027 0.000 0.001 0.000 3/10368 720.0 0.076 0.069 0.027 0.000 0.001 0.000 3/10368 730.0 0.075 0.068 0.027 0.000 0.001 0.000 3/10368 740.0 0.074 0.067 0.026 0.000 0.001 0.000 3/10368 750.0 0.073 0.066 0.026 0.000 0.001 0.000 3/10368 760.0 0.072 0.065 0.026 0.000 0.001 0.000 3/10368 770.0 0.072 0.065 0.025 0.000 0.001 0.000 3/10368 780.0 0.071 0.064 0.025 0.000 0.001 0.000 3/10368 790.0 0.070 0.063 0.025 0.000 0.001 0.000 3/10368 800.0 0.069 0.062 0.024 0.000 0.001 0.000 3/10368 810.0 0.068 0.061 0.024 0.000 0.001 0.000 3/10368 820.0 0.067 0.061 0.024 0.000 0.001 0.000 3/10368 830.0 0.067 0.060 0.023 0.000 0.001 0.000 3/10368 840.0 0.066 0.059 0.023 0.000 0.001 0.000 3/10368 850.0 0.065 0.059 0.023 0.000 0.001 0.000 3/10368 860.0 0.064 0.058 0.023 0.000 0.001 0.000 3/10368 870.0 0.064 0.057 0.022 0.000 0.001 0.000 3/10368 880.0 0.063 0.057 0.022 0.000 0.001 0.000 3/10368 890.0 0.062 0.056 0.022 0.000 0.001 0.000 3/10368 900.0 0.061 0.055 0.022 0.000 0.001 0.000 3/10368 910.0 0.061 0.055 0.021 0.000 0.001 0.000 3/10368 920.0 0.060 0.054 0.021 0.000 0.001 0.000 3/10368 930.0 0.059 0.054 0.021 0.000 0.001 0.000 3/10368 940.0 0.059 0.053 0.021 0.000 0.001 0.000 3/10368 950.0 0.058 0.053 0.020 0.000 0.001 0.000 3/10368 960.0 0.058 0.052 0.020 0.000 0.001 0.000 3/10368 970.0 0.057 0.052 0.020 0.000 0.001 0.000 3/10368 980.0 0.057 0.051 0.020 0.000 0.001 0.000 3/10368 990.0 0.056 0.051 0.020 0.000 0.001 0.000 3/10368 1000.0 0.055 0.050 0.019 0.000 0.001 0.000 3/10368 Thermal conductivity related properties were written into "kappa-m663.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 15:07:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|