----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 18:49:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_13 (198) Number of symmetry operations in supercell: 12 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.494359260000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.494359260000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.494359260000001 Atomic positions (fractional): *1 Sn 0.23902696806817 0.26097303193183 0.73902696806817 118.710 2 Sn 0.76097303193183 0.76097303193183 0.76097303193183 118.710 3 Sn 0.26097303193183 0.73902696806817 0.23902696806817 118.710 4 Sn 0.73902696806817 0.23902696806817 0.26097303193183 118.710 *5 Hg 0.17524774858416 0.89788874633850 0.57945635323711 200.590 *6 Hg 0.75236386170722 0.93394845097439 0.00298329416092 200.590 *7 Hg 0.04257263865823 0.04257263865823 0.04257263865823 200.590 8 Hg 0.74763613829278 0.06605154902561 0.50298329416092 200.590 9 Hg 0.24763613829278 0.43394845097439 0.49701670583908 200.590 10 Hg 0.10211125366150 0.07945635323711 0.32475225141584 200.590 11 Hg 0.25236386170722 0.56605154902561 0.99701670583908 200.590 12 Hg 0.49701670583908 0.24763613829278 0.43394845097439 200.590 13 Hg 0.43394845097439 0.49701670583908 0.24763613829278 200.590 14 Hg 0.54257263865823 0.45742736134177 0.95742736134177 200.590 15 Hg 0.93394845097439 0.00298329416092 0.75236386170722 200.590 16 Hg 0.06605154902561 0.50298329416092 0.74763613829278 200.590 17 Hg 0.92054364676289 0.82475225141584 0.39788874633851 200.590 18 Hg 0.82475225141584 0.39788874633851 0.92054364676289 200.590 19 Hg 0.50298329416092 0.74763613829278 0.06605154902561 200.590 20 Hg 0.89788874633850 0.57945635323711 0.17524774858416 200.590 21 Hg 0.67524774858416 0.60211125366150 0.42054364676289 200.590 22 Hg 0.56605154902561 0.99701670583908 0.25236386170722 200.590 23 Hg 0.32475225141584 0.10211125366150 0.07945635323711 200.590 24 Hg 0.60211125366150 0.42054364676289 0.67524774858416 200.590 25 Hg 0.57945635323711 0.17524774858416 0.89788874633850 200.590 26 Hg 0.95742736134177 0.54257263865823 0.45742736134177 200.590 27 Hg 0.99701670583908 0.25236386170722 0.56605154902561 200.590 28 Hg 0.07945635323711 0.32475225141584 0.10211125366150 200.590 29 Hg 0.45742736134177 0.95742736134177 0.54257263865823 200.590 30 Hg 0.00298329416092 0.75236386170722 0.93394845097439 200.590 31 Hg 0.39788874633851 0.92054364676289 0.82475225141584 200.590 32 Hg 0.42054364676289 0.67524774858416 0.60211125366150 200.590 *33 P 0.65280000731562 0.34719999268438 0.84719999268438 30.974 34 P 0.84719999268438 0.65280000731562 0.34719999268438 30.974 *35 P 0.43242484368142 0.56757515631858 0.06757515631858 30.974 36 P 0.06757515631858 0.43242484368142 0.56757515631858 30.974 *37 P 0.53087170364094 0.53087170364094 0.53087170364094 30.974 38 P 0.15280000731562 0.15280000731562 0.15280000731562 30.974 39 P 0.93242484368142 0.93242484368142 0.93242484368142 30.974 40 P 0.96912829635906 0.46912829635907 0.03087170364093 30.974 41 P 0.03087170364093 0.96912829635906 0.46912829635907 30.974 *42 P 0.43007117374818 0.43007117374818 0.43007117374818 30.974 43 P 0.56992882625182 0.93007117374818 0.06992882625182 30.974 44 P 0.34719999268438 0.84719999268438 0.65280000731562 30.974 45 P 0.56757515631858 0.06757515631858 0.43242484368142 30.974 46 P 0.46912829635907 0.03087170364093 0.96912829635906 30.974 47 P 0.93007117374818 0.06992882625182 0.56992882625182 30.974 48 P 0.06992882625182 0.56992882625182 0.93007117374818 30.974 *49 Br 0.30989155232087 0.94612476414867 0.29991793651141 79.904 *50 Br 0.81641781846919 0.98836813763847 0.26370031246950 79.904 51 Br 0.70008206348859 0.80989155232086 0.55387523585133 79.904 52 Br 0.76370031246950 0.68358218153081 0.01163186236153 79.904 53 Br 0.44612476414867 0.20008206348859 0.69010844767914 79.904 54 Br 0.73629968753050 0.31641781846918 0.51163186236153 79.904 55 Br 0.80989155232086 0.55387523585133 0.70008206348859 79.904 56 Br 0.51163186236153 0.73629968753050 0.31641781846918 79.904 57 Br 0.20008206348859 0.69010844767914 0.44612476414867 79.904 58 Br 0.23629968753050 0.18358218153081 0.48836813763847 79.904 59 Br 0.01163186236153 0.76370031246950 0.68358218153081 79.904 60 Br 0.79991793651141 0.19010844767914 0.05387523585133 79.904 61 Br 0.05387523585133 0.79991793651141 0.19010844767914 79.904 62 Br 0.98836813763847 0.26370031246950 0.81641781846919 79.904 63 Br 0.55387523585133 0.70008206348859 0.80989155232086 79.904 64 Br 0.18358218153081 0.48836813763847 0.23629968753050 79.904 65 Br 0.29991793651141 0.30989155232087 0.94612476414867 79.904 66 Br 0.94612476414867 0.29991793651141 0.30989155232087 79.904 67 Br 0.69010844767914 0.44612476414867 0.20008206348859 79.904 68 Br 0.31641781846918 0.51163186236153 0.73629968753050 79.904 69 Br 0.26370031246950 0.81641781846919 0.98836813763847 79.904 70 Br 0.68358218153081 0.01163186236153 0.76370031246950 79.904 71 Br 0.48836813763847 0.23629968753050 0.18358218153081 79.904 72 Br 0.19010844767914 0.05387523585133 0.79991793651141 79.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 12.494359260000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.494359260000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.494359260000001 Atomic positions (fractional): *1 Sn 0.23902696806817 0.26097303193183 0.73902696806817 118.710 > 1 2 Sn 0.76097303193183 0.76097303193183 0.76097303193183 118.710 > 2 3 Sn 0.26097303193183 0.73902696806817 0.23902696806817 118.710 > 3 4 Sn 0.73902696806817 0.23902696806817 0.26097303193183 118.710 > 4 *5 Hg 0.17524774858416 0.89788874633850 0.57945635323711 200.590 > 5 *6 Hg 0.75236386170722 0.93394845097439 0.00298329416092 200.590 > 6 *7 Hg 0.04257263865823 0.04257263865823 0.04257263865823 200.590 > 7 8 Hg 0.74763613829278 0.06605154902561 0.50298329416092 200.590 > 8 9 Hg 0.24763613829278 0.43394845097439 0.49701670583908 200.590 > 9 10 Hg 0.10211125366150 0.07945635323711 0.32475225141584 200.590 > 10 11 Hg 0.25236386170722 0.56605154902561 0.99701670583908 200.590 > 11 12 Hg 0.49701670583908 0.24763613829278 0.43394845097439 200.590 > 12 13 Hg 0.43394845097439 0.49701670583908 0.24763613829278 200.590 > 13 14 Hg 0.54257263865823 0.45742736134177 0.95742736134177 200.590 > 14 15 Hg 0.93394845097439 0.00298329416092 0.75236386170722 200.590 > 15 16 Hg 0.06605154902561 0.50298329416092 0.74763613829278 200.590 > 16 17 Hg 0.92054364676289 0.82475225141584 0.39788874633851 200.590 > 17 18 Hg 0.82475225141584 0.39788874633851 0.92054364676289 200.590 > 18 19 Hg 0.50298329416092 0.74763613829278 0.06605154902561 200.590 > 19 20 Hg 0.89788874633850 0.57945635323711 0.17524774858416 200.590 > 20 21 Hg 0.67524774858416 0.60211125366150 0.42054364676289 200.590 > 21 22 Hg 0.56605154902561 0.99701670583908 0.25236386170722 200.590 > 22 23 Hg 0.32475225141584 0.10211125366150 0.07945635323711 200.590 > 23 24 Hg 0.60211125366150 0.42054364676289 0.67524774858416 200.590 > 24 25 Hg 0.57945635323711 0.17524774858416 0.89788874633850 200.590 > 25 26 Hg 0.95742736134177 0.54257263865823 0.45742736134177 200.590 > 26 27 Hg 0.99701670583908 0.25236386170722 0.56605154902561 200.590 > 27 28 Hg 0.07945635323711 0.32475225141584 0.10211125366150 200.590 > 28 29 Hg 0.45742736134177 0.95742736134177 0.54257263865823 200.590 > 29 30 Hg 0.00298329416092 0.75236386170722 0.93394845097439 200.590 > 30 31 Hg 0.39788874633851 0.92054364676289 0.82475225141584 200.590 > 31 32 Hg 0.42054364676289 0.67524774858416 0.60211125366150 200.590 > 32 *33 P 0.65280000731562 0.34719999268438 0.84719999268438 30.974 > 33 34 P 0.84719999268438 0.65280000731562 0.34719999268438 30.974 > 34 *35 P 0.43242484368142 0.56757515631858 0.06757515631858 30.974 > 35 36 P 0.06757515631858 0.43242484368142 0.56757515631858 30.974 > 36 *37 P 0.53087170364094 0.53087170364094 0.53087170364094 30.974 > 37 38 P 0.15280000731562 0.15280000731562 0.15280000731562 30.974 > 38 39 P 0.93242484368142 0.93242484368142 0.93242484368142 30.974 > 39 40 P 0.96912829635906 0.46912829635907 0.03087170364093 30.974 > 40 41 P 0.03087170364093 0.96912829635906 0.46912829635907 30.974 > 41 *42 P 0.43007117374818 0.43007117374818 0.43007117374818 30.974 > 42 43 P 0.56992882625182 0.93007117374818 0.06992882625182 30.974 > 43 44 P 0.34719999268438 0.84719999268438 0.65280000731562 30.974 > 44 45 P 0.56757515631858 0.06757515631858 0.43242484368142 30.974 > 45 46 P 0.46912829635907 0.03087170364093 0.96912829635906 30.974 > 46 47 P 0.93007117374818 0.06992882625182 0.56992882625182 30.974 > 47 48 P 0.06992882625182 0.56992882625182 0.93007117374818 30.974 > 48 *49 Br 0.30989155232087 0.94612476414867 0.29991793651141 79.904 > 49 *50 Br 0.81641781846919 0.98836813763847 0.26370031246950 79.904 > 50 51 Br 0.70008206348859 0.80989155232086 0.55387523585133 79.904 > 51 52 Br 0.76370031246950 0.68358218153081 0.01163186236153 79.904 > 52 53 Br 0.44612476414867 0.20008206348859 0.69010844767914 79.904 > 53 54 Br 0.73629968753050 0.31641781846918 0.51163186236153 79.904 > 54 55 Br 0.80989155232086 0.55387523585133 0.70008206348859 79.904 > 55 56 Br 0.51163186236153 0.73629968753050 0.31641781846918 79.904 > 56 57 Br 0.20008206348859 0.69010844767914 0.44612476414867 79.904 > 57 58 Br 0.23629968753050 0.18358218153081 0.48836813763847 79.904 > 58 59 Br 0.01163186236153 0.76370031246950 0.68358218153081 79.904 > 59 60 Br 0.79991793651141 0.19010844767914 0.05387523585133 79.904 > 60 61 Br 0.05387523585133 0.79991793651141 0.19010844767914 79.904 > 61 62 Br 0.98836813763847 0.26370031246950 0.81641781846919 79.904 > 62 63 Br 0.55387523585133 0.70008206348859 0.80989155232086 79.904 > 63 64 Br 0.18358218153081 0.48836813763847 0.23629968753050 79.904 > 64 65 Br 0.29991793651141 0.30989155232087 0.94612476414867 79.904 > 65 66 Br 0.94612476414867 0.29991793651141 0.30989155232087 79.904 > 66 67 Br 0.69010844767914 0.44612476414867 0.20008206348859 79.904 > 67 68 Br 0.31641781846918 0.51163186236153 0.73629968753050 79.904 > 68 69 Br 0.26370031246950 0.81641781846919 0.98836813763847 79.904 > 69 70 Br 0.68358218153081 0.01163186236153 0.76370031246950 79.904 > 70 71 Br 0.48836813763847 0.23629968753050 0.18358218153081 79.904 > 71 72 Br 0.19010844767914 0.05387523585133 0.79991793651141 79.904 > 72 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.494359260000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.494359260000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.494359260000001 Atomic positions (fractional): *1 Sn 0.23902696806817 0.26097303193183 0.73902696806817 118.710 > 1 2 Sn 0.76097303193183 0.76097303193183 0.76097303193183 118.710 > 2 3 Sn 0.26097303193183 0.73902696806817 0.23902696806817 118.710 > 3 4 Sn 0.73902696806817 0.23902696806817 0.26097303193183 118.710 > 4 *5 Hg 0.17524774858416 0.89788874633850 0.57945635323711 200.590 > 5 *6 Hg 0.75236386170722 0.93394845097439 0.00298329416092 200.590 > 6 *7 Hg 0.04257263865823 0.04257263865823 0.04257263865823 200.590 > 7 8 Hg 0.74763613829278 0.06605154902561 0.50298329416092 200.590 > 8 9 Hg 0.24763613829278 0.43394845097439 0.49701670583908 200.590 > 9 10 Hg 0.10211125366150 0.07945635323711 0.32475225141584 200.590 > 10 11 Hg 0.25236386170722 0.56605154902561 0.99701670583908 200.590 > 11 12 Hg 0.49701670583908 0.24763613829278 0.43394845097439 200.590 > 12 13 Hg 0.43394845097439 0.49701670583908 0.24763613829278 200.590 > 13 14 Hg 0.54257263865823 0.45742736134177 0.95742736134177 200.590 > 14 15 Hg 0.93394845097439 0.00298329416092 0.75236386170722 200.590 > 15 16 Hg 0.06605154902561 0.50298329416092 0.74763613829278 200.590 > 16 17 Hg 0.92054364676289 0.82475225141584 0.39788874633851 200.590 > 17 18 Hg 0.82475225141584 0.39788874633851 0.92054364676289 200.590 > 18 19 Hg 0.50298329416092 0.74763613829278 0.06605154902561 200.590 > 19 20 Hg 0.89788874633850 0.57945635323711 0.17524774858416 200.590 > 20 21 Hg 0.67524774858416 0.60211125366150 0.42054364676289 200.590 > 21 22 Hg 0.56605154902561 0.99701670583908 0.25236386170722 200.590 > 22 23 Hg 0.32475225141584 0.10211125366150 0.07945635323711 200.590 > 23 24 Hg 0.60211125366150 0.42054364676289 0.67524774858416 200.590 > 24 25 Hg 0.57945635323711 0.17524774858416 0.89788874633850 200.590 > 25 26 Hg 0.95742736134177 0.54257263865823 0.45742736134177 200.590 > 26 27 Hg 0.99701670583908 0.25236386170722 0.56605154902561 200.590 > 27 28 Hg 0.07945635323711 0.32475225141584 0.10211125366150 200.590 > 28 29 Hg 0.45742736134177 0.95742736134177 0.54257263865823 200.590 > 29 30 Hg 0.00298329416092 0.75236386170722 0.93394845097439 200.590 > 30 31 Hg 0.39788874633851 0.92054364676289 0.82475225141584 200.590 > 31 32 Hg 0.42054364676289 0.67524774858416 0.60211125366150 200.590 > 32 *33 P 0.65280000731562 0.34719999268438 0.84719999268438 30.974 > 33 34 P 0.84719999268438 0.65280000731562 0.34719999268438 30.974 > 34 *35 P 0.43242484368142 0.56757515631858 0.06757515631858 30.974 > 35 36 P 0.06757515631858 0.43242484368142 0.56757515631858 30.974 > 36 *37 P 0.53087170364094 0.53087170364094 0.53087170364094 30.974 > 37 38 P 0.15280000731562 0.15280000731562 0.15280000731562 30.974 > 38 39 P 0.93242484368142 0.93242484368142 0.93242484368142 30.974 > 39 40 P 0.96912829635906 0.46912829635907 0.03087170364093 30.974 > 40 41 P 0.03087170364093 0.96912829635906 0.46912829635907 30.974 > 41 *42 P 0.43007117374818 0.43007117374818 0.43007117374818 30.974 > 42 43 P 0.56992882625182 0.93007117374818 0.06992882625182 30.974 > 43 44 P 0.34719999268438 0.84719999268438 0.65280000731562 30.974 > 44 45 P 0.56757515631858 0.06757515631858 0.43242484368142 30.974 > 45 46 P 0.46912829635907 0.03087170364093 0.96912829635906 30.974 > 46 47 P 0.93007117374818 0.06992882625182 0.56992882625182 30.974 > 47 48 P 0.06992882625182 0.56992882625182 0.93007117374818 30.974 > 48 *49 Br 0.30989155232087 0.94612476414867 0.29991793651141 79.904 > 49 *50 Br 0.81641781846919 0.98836813763847 0.26370031246950 79.904 > 50 51 Br 0.70008206348859 0.80989155232086 0.55387523585133 79.904 > 51 52 Br 0.76370031246950 0.68358218153081 0.01163186236153 79.904 > 52 53 Br 0.44612476414867 0.20008206348859 0.69010844767914 79.904 > 53 54 Br 0.73629968753050 0.31641781846918 0.51163186236153 79.904 > 54 55 Br 0.80989155232086 0.55387523585133 0.70008206348859 79.904 > 55 56 Br 0.51163186236153 0.73629968753050 0.31641781846918 79.904 > 56 57 Br 0.20008206348859 0.69010844767914 0.44612476414867 79.904 > 57 58 Br 0.23629968753050 0.18358218153081 0.48836813763847 79.904 > 58 59 Br 0.01163186236153 0.76370031246950 0.68358218153081 79.904 > 59 60 Br 0.79991793651141 0.19010844767914 0.05387523585133 79.904 > 60 61 Br 0.05387523585133 0.79991793651141 0.19010844767914 79.904 > 61 62 Br 0.98836813763847 0.26370031246950 0.81641781846919 79.904 > 62 63 Br 0.55387523585133 0.70008206348859 0.80989155232086 79.904 > 63 64 Br 0.18358218153081 0.48836813763847 0.23629968753050 79.904 > 64 65 Br 0.29991793651141 0.30989155232087 0.94612476414867 79.904 > 65 66 Br 0.94612476414867 0.29991793651141 0.30989155232087 79.904 > 66 67 Br 0.69010844767914 0.44612476414867 0.20008206348859 79.904 > 67 68 Br 0.31641781846918 0.51163186236153 0.73629968753050 79.904 > 68 69 Br 0.26370031246950 0.81641781846919 0.98836813763847 79.904 > 69 70 Br 0.68358218153081 0.01163186236153 0.76370031246950 79.904 > 70 71 Br 0.48836813763847 0.23629968753050 0.18358218153081 79.904 > 71 72 Br 0.19010844767914 0.05387523585133 0.79991793651141 79.904 > 72 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.9280142 0.0000000 0.0000000 0.0000000 7.9280142 0.0000000 0.0000000 0.0000000 7.9280142 -------------------------- Born effective charges -------------------------- 1 Sn 3.4550993 0.1994218 -0.1010102 0.1010102 3.4550993 0.1994218 -0.1994218 0.1010102 3.4550993 2 Sn 3.4550993 -0.1994218 -0.1010102 -0.1010102 3.4550993 -0.1994218 -0.1994218 -0.1010102 3.4550993 3 Sn 3.4550993 0.1994218 0.1010102 0.1010102 3.4550993 -0.1994218 0.1994218 -0.1010102 3.4550993 4 Sn 3.4550993 -0.1994218 0.1010102 -0.1010102 3.4550993 0.1994218 0.1994218 0.1010102 3.4550993 5 Hg 2.3749344 -0.0057578 0.2712693 -0.0556978 1.4694204 -0.0540134 0.1717499 -0.1836314 1.4420139 6 Hg 2.0383575 -0.1504194 -0.4382715 -0.0268368 1.4117912 0.1023904 -0.4061429 0.0540130 1.3557437 7 Hg 1.1978681 0.5246310 0.5364068 0.5364068 1.1978681 0.5246310 0.5246310 0.5364068 1.1978681 8 Hg 2.0383575 -0.1504194 0.4382715 -0.0268368 1.4117912 -0.1023904 0.4061429 -0.0540130 1.3557437 9 Hg 2.0383575 0.1504194 -0.4382715 0.0268368 1.4117912 -0.1023904 -0.4061429 -0.0540130 1.3557437 10 Hg 1.4694204 0.0540134 -0.0556978 0.1836314 1.4420139 -0.1717499 -0.0057578 -0.2712693 2.3749344 11 Hg 2.0383575 0.1504194 0.4382715 0.0268368 1.4117912 0.1023904 0.4061429 0.0540130 1.3557437 12 Hg 1.3557437 -0.4061429 -0.0540130 -0.4382715 2.0383575 0.1504194 -0.1023904 0.0268368 1.4117912 13 Hg 1.4117912 -0.1023904 0.0268368 -0.0540130 1.3557437 -0.4061429 0.1504194 -0.4382715 2.0383575 14 Hg 1.1978681 -0.5246310 -0.5364068 -0.5364068 1.1978681 0.5246310 -0.5246310 0.5364068 1.1978681 15 Hg 1.4117912 0.1023904 -0.0268368 0.0540130 1.3557437 -0.4061429 -0.1504194 -0.4382715 2.0383575 16 Hg 1.4117912 -0.1023904 -0.0268368 -0.0540130 1.3557437 0.4061429 -0.1504194 0.4382715 2.0383575 17 Hg 1.4420139 0.1717499 0.1836314 0.2712693 2.3749344 0.0057578 0.0540134 0.0556978 1.4694204 18 Hg 2.3749344 0.0057578 0.2712693 0.0556978 1.4694204 0.0540134 0.1717499 0.1836314 1.4420139 19 Hg 1.3557437 0.4061429 -0.0540130 0.4382715 2.0383575 -0.1504194 -0.1023904 -0.0268368 1.4117912 20 Hg 1.4694204 -0.0540134 -0.0556978 -0.1836314 1.4420139 0.1717499 -0.0057578 0.2712693 2.3749344 21 Hg 2.3749344 0.0057578 -0.2712693 0.0556978 1.4694204 -0.0540134 -0.1717499 -0.1836314 1.4420139 22 Hg 1.4117912 0.1023904 0.0268368 0.0540130 1.3557437 0.4061429 0.1504194 0.4382715 2.0383575 23 Hg 2.3749344 -0.0057578 -0.2712693 -0.0556978 1.4694204 0.0540134 -0.1717499 0.1836314 1.4420139 24 Hg 1.4694204 -0.0540134 0.0556978 -0.1836314 1.4420139 -0.1717499 0.0057578 -0.2712693 2.3749344 25 Hg 1.4420139 0.1717499 -0.1836314 0.2712693 2.3749344 -0.0057578 -0.0540134 -0.0556978 1.4694204 26 Hg 1.1978681 -0.5246310 0.5364068 -0.5364068 1.1978681 -0.5246310 0.5246310 -0.5364068 1.1978681 27 Hg 1.3557437 0.4061429 0.0540130 0.4382715 2.0383575 0.1504194 0.1023904 0.0268368 1.4117912 28 Hg 1.4420139 -0.1717499 0.1836314 -0.2712693 2.3749344 -0.0057578 0.0540134 -0.0556978 1.4694204 29 Hg 1.1978681 0.5246310 -0.5364068 0.5364068 1.1978681 -0.5246310 -0.5246310 -0.5364068 1.1978681 30 Hg 1.3557437 -0.4061429 0.0540130 -0.4382715 2.0383575 -0.1504194 0.1023904 -0.0268368 1.4117912 31 Hg 1.4694204 0.0540134 0.0556978 0.1836314 1.4420139 0.1717499 0.0057578 0.2712693 2.3749344 32 Hg 1.4420139 -0.1717499 -0.1836314 -0.2712693 2.3749344 0.0057578 -0.0540134 0.0556978 1.4694204 33 P -0.7928702 0.1138404 0.1359370 0.1359370 -0.7928702 -0.1138404 0.1138404 -0.1359370 -0.7928702 34 P -0.7928702 0.1138404 -0.1359370 0.1359370 -0.7928702 0.1138404 -0.1138404 0.1359370 -0.7928702 35 P -0.7191530 0.0959356 0.0331417 0.0331417 -0.7191530 -0.0959356 0.0959356 -0.0331417 -0.7191530 36 P -0.7191530 0.0959356 -0.0331417 0.0331417 -0.7191530 0.0959356 -0.0959356 0.0331417 -0.7191530 37 P -0.5541289 0.2395227 0.2266371 0.2266371 -0.5541289 0.2395227 0.2395227 0.2266371 -0.5541289 38 P -0.7928702 -0.1138404 -0.1359370 -0.1359370 -0.7928702 -0.1138404 -0.1138404 -0.1359370 -0.7928702 39 P -0.7191530 -0.0959356 -0.0331417 -0.0331417 -0.7191530 -0.0959356 -0.0959356 -0.0331417 -0.7191530 40 P -0.5541289 0.2395227 -0.2266371 0.2266371 -0.5541289 -0.2395227 -0.2395227 -0.2266371 -0.5541289 41 P -0.5541289 -0.2395227 -0.2266371 -0.2266371 -0.5541289 0.2395227 -0.2395227 0.2266371 -0.5541289 42 P -0.4415954 0.3857199 0.2503020 0.2503020 -0.4415954 0.3857199 0.3857199 0.2503020 -0.4415954 43 P -0.4415954 -0.3857199 0.2503020 -0.2503020 -0.4415954 -0.3857199 0.3857199 -0.2503020 -0.4415954 44 P -0.7928702 -0.1138404 0.1359370 -0.1359370 -0.7928702 0.1138404 0.1138404 0.1359370 -0.7928702 45 P -0.7191530 -0.0959356 0.0331417 -0.0331417 -0.7191530 0.0959356 0.0959356 0.0331417 -0.7191530 46 P -0.5541289 -0.2395227 0.2266371 -0.2266371 -0.5541289 -0.2395227 0.2395227 -0.2266371 -0.5541289 47 P -0.4415954 -0.3857199 -0.2503020 -0.2503020 -0.4415954 0.3857199 -0.3857199 0.2503020 -0.4415954 48 P -0.4415954 0.3857199 -0.2503020 0.2503020 -0.4415954 -0.3857199 -0.3857199 -0.2503020 -0.4415954 49 Br -1.7975986 -0.1110604 -0.1111312 -0.1199733 -2.7631043 -0.2132348 -0.1686050 -0.2310214 -1.2858197 50 Br -2.1946893 0.7023558 -0.3736575 0.6314843 -1.9992911 0.1649469 -0.4515268 0.2094111 -2.1969781 51 Br -1.2858197 0.1686050 -0.2310214 0.1111312 -1.7975986 0.1110604 -0.2132348 0.1199733 -2.7631043 52 Br -2.1969781 0.4515268 -0.2094111 0.3736575 -2.1946893 0.7023558 -0.1649469 0.6314843 -1.9992911 53 Br -2.7631043 0.2132348 0.1199733 0.2310214 -1.2858197 -0.1686050 0.1110604 -0.1111312 -1.7975986 54 Br -2.1969781 0.4515268 0.2094111 0.3736575 -2.1946893 -0.7023558 0.1649469 -0.6314843 -1.9992911 55 Br -1.7975986 0.1110604 0.1111312 0.1199733 -2.7631043 -0.2132348 0.1686050 -0.2310214 -1.2858197 56 Br -1.9992911 0.1649469 -0.6314843 0.2094111 -2.1969781 0.4515268 -0.7023558 0.3736575 -2.1946893 57 Br -1.2858197 -0.1686050 0.2310214 -0.1111312 -1.7975986 0.1110604 0.2132348 0.1199733 -2.7631043 58 Br -2.1969781 -0.4515268 -0.2094111 -0.3736575 -2.1946893 -0.7023558 -0.1649469 -0.6314843 -1.9992911 59 Br -1.9992911 -0.1649469 0.6314843 -0.2094111 -2.1969781 0.4515268 0.7023558 0.3736575 -2.1946893 60 Br -1.2858197 0.1686050 0.2310214 0.1111312 -1.7975986 -0.1110604 0.2132348 -0.1199733 -2.7631043 61 Br -2.7631043 0.2132348 -0.1199733 0.2310214 -1.2858197 0.1686050 -0.1110604 0.1111312 -1.7975986 62 Br -1.9992911 0.1649469 0.6314843 0.2094111 -2.1969781 -0.4515268 0.7023558 -0.3736575 -2.1946893 63 Br -2.7631043 -0.2132348 0.1199733 -0.2310214 -1.2858197 0.1686050 0.1110604 0.1111312 -1.7975986 64 Br -2.1946893 -0.7023558 -0.3736575 -0.6314843 -1.9992911 -0.1649469 -0.4515268 -0.2094111 -2.1969781 65 Br -1.2858197 -0.1686050 -0.2310214 -0.1111312 -1.7975986 -0.1110604 -0.2132348 -0.1199733 -2.7631043 66 Br -2.7631043 -0.2132348 -0.1199733 -0.2310214 -1.2858197 -0.1686050 -0.1110604 -0.1111312 -1.7975986 67 Br -1.7975986 0.1110604 -0.1111312 0.1199733 -2.7631043 0.2132348 -0.1686050 0.2310214 -1.2858197 68 Br -2.1946893 -0.7023558 0.3736575 -0.6314843 -1.9992911 0.1649469 0.4515268 0.2094111 -2.1969781 69 Br -2.1969781 -0.4515268 0.2094111 -0.3736575 -2.1946893 0.7023558 0.1649469 0.6314843 -1.9992911 70 Br -2.1946893 0.7023558 0.3736575 0.6314843 -1.9992911 -0.1649469 0.4515268 -0.2094111 -2.1969781 71 Br -1.9992911 -0.1649469 -0.6314843 -0.2094111 -2.1969781 -0.4515268 -0.7023558 -0.3736575 -2.1946893 72 Br -1.7975986 -0.1110604 0.1111312 -0.1199733 -2.7631043 0.2132348 0.1686050 0.2310214 -1.2858197 ---------------------------------------------------------------------------- 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: 216/216 Permutation basis: 23220/23220 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1980 Number of blocks in projector: 1980 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 214 eigenvectors found. (2) Block: 500 / 500 (2) 216 eigenvectors found. (2) Complementary block size: 70 (2) Compute compressed projector. (2) Use standard solver. (2) 34 eigenvectors found. (1) 464 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 216 eigenvectors found. (2) Block: 500 / 500 (2) 222 eigenvectors found. (2) Complementary block size: 62 (2) Compute compressed projector. (2) Use standard solver. (2) 28 eigenvectors found. (1) 466 eigenvectors found. (1) Block: 1296 / 1296 (1) 274 eigenvectors found. (1) Complementary block size: 92 (1) Compute compressed projector. (1) Use standard solver. (1) 56 eigenvectors found. --- Eigsh_solver_block: 2 / 2 --- Block_size: 684 Use submatrix version of eigh solver. (1) Block: 500 / 684 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 35 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 684 / 684 (1) 173 eigenvectors found. (1) Complementary block size: 29 (1) Compute compressed projector. (1) Use standard solver. (1) 11 eigenvectors found. Tree of FC basis block matrices: - (1980, 1926), data: False |-- (684, 666), data: False |-- (684, 11), data: (684, 29) @ (29, 11) |-- (184, 173), data: True |-- (500, 482), data: False |-- (500, 17), data: (500, 35) @ (35, 17) |-- (250, 233), data: True |-- (250, 232), data: True |-- (1296, 1260), data: False |-- (1296, 56), data: (1296, 92) @ (92, 56) |-- (296, 274), data: True |-- (500, 466), data: False |-- (500, 28), data: (500, 62) @ (62, 28) |-- (250, 222), data: True |-- (250, 216), data: True |-- (500, 464), data: False |-- (500, 34), data: (500, 70) @ (70, 34) |-- (250, 216), data: True |-- (250, 214), data: True ----- Solver_atoms: 1 -- 72 / 72 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 720 - Time: 2.147 Solver_block: 200 / 720 - Time: 2.138 Solver_block: 300 / 720 - Time: 2.134 Solver_block: 400 / 720 - Time: 2.142 Solver_block: 500 / 720 - Time: 2.141 Solver_block: 600 / 720 - Time: 2.141 Solver_block: 700 / 720 - Time: 2.139 Solver_block: 720 / 720 - Time: 0.514 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 15.552 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 216/216 Permutation basis: 23220/23220 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1980 Number of blocks in projector: 1980 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 214 eigenvectors found. (2) Block: 500 / 500 (2) 216 eigenvectors found. (2) Complementary block size: 70 (2) Compute compressed projector. (2) Use standard solver. (2) 34 eigenvectors found. (1) 464 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 216 eigenvectors found. (2) Block: 500 / 500 (2) 222 eigenvectors found. (2) Complementary block size: 62 (2) Compute compressed projector. (2) Use standard solver. (2) 28 eigenvectors found. (1) 466 eigenvectors found. (1) Block: 1296 / 1296 (1) 274 eigenvectors found. (1) Complementary block size: 92 (1) Compute compressed projector. (1) Use standard solver. (1) 56 eigenvectors found. --- Eigsh_solver_block: 2 / 2 --- Block_size: 684 Use submatrix version of eigh solver. (1) Block: 500 / 684 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 35 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 684 / 684 (1) 173 eigenvectors found. (1) Complementary block size: 29 (1) Compute compressed projector. (1) Use standard solver. (1) 11 eigenvectors found. Tree of FC basis block matrices: - (1980, 1926), data: False |-- (684, 666), data: False |-- (684, 11), data: (684, 29) @ (29, 11) |-- (184, 173), data: True |-- (500, 482), data: False |-- (500, 17), data: (500, 35) @ (35, 17) |-- (250, 233), data: True |-- (250, 232), data: True |-- (1296, 1260), data: False |-- (1296, 56), data: (1296, 92) @ (92, 56) |-- (296, 274), data: True |-- (500, 466), data: False |-- (500, 28), data: (500, 62) @ (62, 28) |-- (250, 222), data: True |-- (250, 216), data: True |-- (500, 464), data: False |-- (500, 34), data: (500, 70) @ (70, 34) |-- (250, 216), data: True |-- (250, 214), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 18:50:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 18:50:10]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_13 (198) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.494359260000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.494359260000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.494359260000001 Atomic positions (fractional): 1 Sn 0.23902696806817 0.26097303193183 0.73902696806817 118.710 2 Sn 0.76097303193183 0.76097303193183 0.76097303193183 118.710 3 Sn 0.26097303193183 0.73902696806817 0.23902696806817 118.710 4 Sn 0.73902696806817 0.23902696806817 0.26097303193183 118.710 5 Hg 0.17524774858416 0.89788874633850 0.57945635323711 200.590 6 Hg 0.75236386170722 0.93394845097439 0.00298329416092 200.590 7 Hg 0.04257263865823 0.04257263865823 0.04257263865823 200.590 8 Hg 0.74763613829278 0.06605154902561 0.50298329416092 200.590 9 Hg 0.24763613829278 0.43394845097439 0.49701670583908 200.590 10 Hg 0.10211125366150 0.07945635323711 0.32475225141584 200.590 11 Hg 0.25236386170722 0.56605154902561 0.99701670583908 200.590 12 Hg 0.49701670583908 0.24763613829278 0.43394845097439 200.590 13 Hg 0.43394845097439 0.49701670583908 0.24763613829278 200.590 14 Hg 0.54257263865823 0.45742736134177 0.95742736134177 200.590 15 Hg 0.93394845097439 0.00298329416092 0.75236386170722 200.590 16 Hg 0.06605154902561 0.50298329416092 0.74763613829278 200.590 17 Hg 0.92054364676289 0.82475225141584 0.39788874633851 200.590 18 Hg 0.82475225141584 0.39788874633851 0.92054364676289 200.590 19 Hg 0.50298329416092 0.74763613829278 0.06605154902561 200.590 20 Hg 0.89788874633850 0.57945635323711 0.17524774858416 200.590 21 Hg 0.67524774858416 0.60211125366150 0.42054364676289 200.590 22 Hg 0.56605154902561 0.99701670583908 0.25236386170722 200.590 23 Hg 0.32475225141584 0.10211125366150 0.07945635323711 200.590 24 Hg 0.60211125366150 0.42054364676289 0.67524774858416 200.590 25 Hg 0.57945635323711 0.17524774858416 0.89788874633850 200.590 26 Hg 0.95742736134177 0.54257263865823 0.45742736134177 200.590 27 Hg 0.99701670583908 0.25236386170722 0.56605154902561 200.590 28 Hg 0.07945635323711 0.32475225141584 0.10211125366150 200.590 29 Hg 0.45742736134177 0.95742736134177 0.54257263865823 200.590 30 Hg 0.00298329416092 0.75236386170722 0.93394845097439 200.590 31 Hg 0.39788874633851 0.92054364676289 0.82475225141584 200.590 32 Hg 0.42054364676289 0.67524774858416 0.60211125366150 200.590 33 P 0.65280000731562 0.34719999268438 0.84719999268438 30.974 34 P 0.84719999268438 0.65280000731562 0.34719999268438 30.974 35 P 0.43242484368142 0.56757515631858 0.06757515631858 30.974 36 P 0.06757515631858 0.43242484368142 0.56757515631858 30.974 37 P 0.53087170364094 0.53087170364094 0.53087170364094 30.974 38 P 0.15280000731562 0.15280000731562 0.15280000731562 30.974 39 P 0.93242484368142 0.93242484368142 0.93242484368142 30.974 40 P 0.96912829635906 0.46912829635907 0.03087170364093 30.974 41 P 0.03087170364093 0.96912829635906 0.46912829635907 30.974 42 P 0.43007117374818 0.43007117374818 0.43007117374818 30.974 43 P 0.56992882625182 0.93007117374818 0.06992882625182 30.974 44 P 0.34719999268438 0.84719999268438 0.65280000731562 30.974 45 P 0.56757515631858 0.06757515631858 0.43242484368142 30.974 46 P 0.46912829635907 0.03087170364093 0.96912829635906 30.974 47 P 0.93007117374818 0.06992882625182 0.56992882625182 30.974 48 P 0.06992882625182 0.56992882625182 0.93007117374818 30.974 49 Br 0.30989155232087 0.94612476414867 0.29991793651141 79.904 50 Br 0.81641781846919 0.98836813763847 0.26370031246950 79.904 51 Br 0.70008206348859 0.80989155232086 0.55387523585133 79.904 52 Br 0.76370031246950 0.68358218153081 0.01163186236153 79.904 53 Br 0.44612476414867 0.20008206348859 0.69010844767914 79.904 54 Br 0.73629968753050 0.31641781846918 0.51163186236153 79.904 55 Br 0.80989155232086 0.55387523585133 0.70008206348859 79.904 56 Br 0.51163186236153 0.73629968753050 0.31641781846918 79.904 57 Br 0.20008206348859 0.69010844767914 0.44612476414867 79.904 58 Br 0.23629968753050 0.18358218153081 0.48836813763847 79.904 59 Br 0.01163186236153 0.76370031246950 0.68358218153081 79.904 60 Br 0.79991793651141 0.19010844767914 0.05387523585133 79.904 61 Br 0.05387523585133 0.79991793651141 0.19010844767914 79.904 62 Br 0.98836813763847 0.26370031246950 0.81641781846919 79.904 63 Br 0.55387523585133 0.70008206348859 0.80989155232086 79.904 64 Br 0.18358218153081 0.48836813763847 0.23629968753050 79.904 65 Br 0.29991793651141 0.30989155232087 0.94612476414867 79.904 66 Br 0.94612476414867 0.29991793651141 0.30989155232087 79.904 67 Br 0.69010844767914 0.44612476414867 0.20008206348859 79.904 68 Br 0.31641781846918 0.51163186236153 0.73629968753050 79.904 69 Br 0.26370031246950 0.81641781846919 0.98836813763847 79.904 70 Br 0.68358218153081 0.01163186236153 0.76370031246950 79.904 71 Br 0.48836813763847 0.23629968753050 0.18358218153081 79.904 72 Br 0.19010844767914 0.05387523585133 0.79991793651141 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.494359260000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.494359260000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.494359260000001 Atomic positions (fractional): 1 Sn 0.23902696806817 0.26097303193183 0.73902696806817 118.710 > 1 2 Sn 0.76097303193183 0.76097303193183 0.76097303193183 118.710 > 2 3 Sn 0.26097303193183 0.73902696806817 0.23902696806817 118.710 > 3 4 Sn 0.73902696806817 0.23902696806817 0.26097303193183 118.710 > 4 5 Hg 0.17524774858416 0.89788874633850 0.57945635323711 200.590 > 5 6 Hg 0.75236386170722 0.93394845097439 0.00298329416092 200.590 > 6 7 Hg 0.04257263865823 0.04257263865823 0.04257263865823 200.590 > 7 8 Hg 0.74763613829278 0.06605154902561 0.50298329416092 200.590 > 8 9 Hg 0.24763613829278 0.43394845097439 0.49701670583908 200.590 > 9 10 Hg 0.10211125366150 0.07945635323711 0.32475225141584 200.590 > 10 11 Hg 0.25236386170722 0.56605154902561 0.99701670583908 200.590 > 11 12 Hg 0.49701670583908 0.24763613829278 0.43394845097439 200.590 > 12 13 Hg 0.43394845097439 0.49701670583908 0.24763613829278 200.590 > 13 14 Hg 0.54257263865823 0.45742736134177 0.95742736134177 200.590 > 14 15 Hg 0.93394845097439 0.00298329416092 0.75236386170722 200.590 > 15 16 Hg 0.06605154902561 0.50298329416092 0.74763613829278 200.590 > 16 17 Hg 0.92054364676289 0.82475225141584 0.39788874633851 200.590 > 17 18 Hg 0.82475225141584 0.39788874633851 0.92054364676289 200.590 > 18 19 Hg 0.50298329416092 0.74763613829278 0.06605154902561 200.590 > 19 20 Hg 0.89788874633850 0.57945635323711 0.17524774858416 200.590 > 20 21 Hg 0.67524774858416 0.60211125366150 0.42054364676289 200.590 > 21 22 Hg 0.56605154902561 0.99701670583908 0.25236386170722 200.590 > 22 23 Hg 0.32475225141584 0.10211125366150 0.07945635323711 200.590 > 23 24 Hg 0.60211125366150 0.42054364676289 0.67524774858416 200.590 > 24 25 Hg 0.57945635323711 0.17524774858416 0.89788874633850 200.590 > 25 26 Hg 0.95742736134177 0.54257263865823 0.45742736134177 200.590 > 26 27 Hg 0.99701670583908 0.25236386170722 0.56605154902561 200.590 > 27 28 Hg 0.07945635323711 0.32475225141584 0.10211125366150 200.590 > 28 29 Hg 0.45742736134177 0.95742736134177 0.54257263865823 200.590 > 29 30 Hg 0.00298329416092 0.75236386170722 0.93394845097439 200.590 > 30 31 Hg 0.39788874633851 0.92054364676289 0.82475225141584 200.590 > 31 32 Hg 0.42054364676289 0.67524774858416 0.60211125366150 200.590 > 32 33 P 0.65280000731562 0.34719999268438 0.84719999268438 30.974 > 33 34 P 0.84719999268438 0.65280000731562 0.34719999268438 30.974 > 34 35 P 0.43242484368142 0.56757515631858 0.06757515631858 30.974 > 35 36 P 0.06757515631858 0.43242484368142 0.56757515631858 30.974 > 36 37 P 0.53087170364094 0.53087170364094 0.53087170364094 30.974 > 37 38 P 0.15280000731562 0.15280000731562 0.15280000731562 30.974 > 38 39 P 0.93242484368142 0.93242484368142 0.93242484368142 30.974 > 39 40 P 0.96912829635906 0.46912829635907 0.03087170364093 30.974 > 40 41 P 0.03087170364093 0.96912829635906 0.46912829635907 30.974 > 41 42 P 0.43007117374818 0.43007117374818 0.43007117374818 30.974 > 42 43 P 0.56992882625182 0.93007117374818 0.06992882625182 30.974 > 43 44 P 0.34719999268438 0.84719999268438 0.65280000731562 30.974 > 44 45 P 0.56757515631858 0.06757515631858 0.43242484368142 30.974 > 45 46 P 0.46912829635907 0.03087170364093 0.96912829635906 30.974 > 46 47 P 0.93007117374818 0.06992882625182 0.56992882625182 30.974 > 47 48 P 0.06992882625182 0.56992882625182 0.93007117374818 30.974 > 48 49 Br 0.30989155232087 0.94612476414867 0.29991793651141 79.904 > 49 50 Br 0.81641781846919 0.98836813763847 0.26370031246950 79.904 > 50 51 Br 0.70008206348859 0.80989155232086 0.55387523585133 79.904 > 51 52 Br 0.76370031246950 0.68358218153081 0.01163186236153 79.904 > 52 53 Br 0.44612476414867 0.20008206348859 0.69010844767914 79.904 > 53 54 Br 0.73629968753050 0.31641781846918 0.51163186236153 79.904 > 54 55 Br 0.80989155232086 0.55387523585133 0.70008206348859 79.904 > 55 56 Br 0.51163186236153 0.73629968753050 0.31641781846918 79.904 > 56 57 Br 0.20008206348859 0.69010844767914 0.44612476414867 79.904 > 57 58 Br 0.23629968753050 0.18358218153081 0.48836813763847 79.904 > 58 59 Br 0.01163186236153 0.76370031246950 0.68358218153081 79.904 > 59 60 Br 0.79991793651141 0.19010844767914 0.05387523585133 79.904 > 60 61 Br 0.05387523585133 0.79991793651141 0.19010844767914 79.904 > 61 62 Br 0.98836813763847 0.26370031246950 0.81641781846919 79.904 > 62 63 Br 0.55387523585133 0.70008206348859 0.80989155232086 79.904 > 63 64 Br 0.18358218153081 0.48836813763847 0.23629968753050 79.904 > 64 65 Br 0.29991793651141 0.30989155232087 0.94612476414867 79.904 > 65 66 Br 0.94612476414867 0.29991793651141 0.30989155232087 79.904 > 66 67 Br 0.69010844767914 0.44612476414867 0.20008206348859 79.904 > 67 68 Br 0.31641781846918 0.51163186236153 0.73629968753050 79.904 > 68 69 Br 0.26370031246950 0.81641781846919 0.98836813763847 79.904 > 69 70 Br 0.68358218153081 0.01163186236153 0.76370031246950 79.904 > 70 71 Br 0.48836813763847 0.23629968753050 0.18358218153081 79.904 > 71 72 Br 0.19010844767914 0.05387523585133 0.79991793651141 79.904 > 72 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.9280142 0.0000000 0.0000000 0.0000000 7.9280142 0.0000000 0.0000000 0.0000000 7.9280142 -------------------------- Born effective charges -------------------------- 1 Sn 3.4550993 0.1994218 -0.1010102 0.1010102 3.4550993 0.1994218 -0.1994218 0.1010102 3.4550993 2 Sn 3.4550993 -0.1994218 -0.1010102 -0.1010102 3.4550993 -0.1994218 -0.1994218 -0.1010102 3.4550993 3 Sn 3.4550993 0.1994218 0.1010102 0.1010102 3.4550993 -0.1994218 0.1994218 -0.1010102 3.4550993 4 Sn 3.4550993 -0.1994218 0.1010102 -0.1010102 3.4550993 0.1994218 0.1994218 0.1010102 3.4550993 5 Hg 2.3749344 -0.0057578 0.2712693 -0.0556978 1.4694204 -0.0540134 0.1717499 -0.1836314 1.4420139 6 Hg 2.0383575 -0.1504194 -0.4382715 -0.0268368 1.4117912 0.1023904 -0.4061429 0.0540130 1.3557437 7 Hg 1.1978681 0.5246310 0.5364068 0.5364068 1.1978681 0.5246310 0.5246310 0.5364068 1.1978681 8 Hg 2.0383575 -0.1504194 0.4382715 -0.0268368 1.4117912 -0.1023904 0.4061429 -0.0540130 1.3557437 9 Hg 2.0383575 0.1504194 -0.4382715 0.0268368 1.4117912 -0.1023904 -0.4061429 -0.0540130 1.3557437 10 Hg 1.4694204 0.0540134 -0.0556978 0.1836314 1.4420139 -0.1717499 -0.0057578 -0.2712693 2.3749344 11 Hg 2.0383575 0.1504194 0.4382715 0.0268368 1.4117912 0.1023904 0.4061429 0.0540130 1.3557437 12 Hg 1.3557437 -0.4061429 -0.0540130 -0.4382715 2.0383575 0.1504194 -0.1023904 0.0268368 1.4117912 13 Hg 1.4117912 -0.1023904 0.0268368 -0.0540130 1.3557437 -0.4061429 0.1504194 -0.4382715 2.0383575 14 Hg 1.1978681 -0.5246310 -0.5364068 -0.5364068 1.1978681 0.5246310 -0.5246310 0.5364068 1.1978681 15 Hg 1.4117912 0.1023904 -0.0268368 0.0540130 1.3557437 -0.4061429 -0.1504194 -0.4382715 2.0383575 16 Hg 1.4117912 -0.1023904 -0.0268368 -0.0540130 1.3557437 0.4061429 -0.1504194 0.4382715 2.0383575 17 Hg 1.4420139 0.1717499 0.1836314 0.2712693 2.3749344 0.0057578 0.0540134 0.0556978 1.4694204 18 Hg 2.3749344 0.0057578 0.2712693 0.0556978 1.4694204 0.0540134 0.1717499 0.1836314 1.4420139 19 Hg 1.3557437 0.4061429 -0.0540130 0.4382715 2.0383575 -0.1504194 -0.1023904 -0.0268368 1.4117912 20 Hg 1.4694204 -0.0540134 -0.0556978 -0.1836314 1.4420139 0.1717499 -0.0057578 0.2712693 2.3749344 21 Hg 2.3749344 0.0057578 -0.2712693 0.0556978 1.4694204 -0.0540134 -0.1717499 -0.1836314 1.4420139 22 Hg 1.4117912 0.1023904 0.0268368 0.0540130 1.3557437 0.4061429 0.1504194 0.4382715 2.0383575 23 Hg 2.3749344 -0.0057578 -0.2712693 -0.0556978 1.4694204 0.0540134 -0.1717499 0.1836314 1.4420139 24 Hg 1.4694204 -0.0540134 0.0556978 -0.1836314 1.4420139 -0.1717499 0.0057578 -0.2712693 2.3749344 25 Hg 1.4420139 0.1717499 -0.1836314 0.2712693 2.3749344 -0.0057578 -0.0540134 -0.0556978 1.4694204 26 Hg 1.1978681 -0.5246310 0.5364068 -0.5364068 1.1978681 -0.5246310 0.5246310 -0.5364068 1.1978681 27 Hg 1.3557437 0.4061429 0.0540130 0.4382715 2.0383575 0.1504194 0.1023904 0.0268368 1.4117912 28 Hg 1.4420139 -0.1717499 0.1836314 -0.2712693 2.3749344 -0.0057578 0.0540134 -0.0556978 1.4694204 29 Hg 1.1978681 0.5246310 -0.5364068 0.5364068 1.1978681 -0.5246310 -0.5246310 -0.5364068 1.1978681 30 Hg 1.3557437 -0.4061429 0.0540130 -0.4382715 2.0383575 -0.1504194 0.1023904 -0.0268368 1.4117912 31 Hg 1.4694204 0.0540134 0.0556978 0.1836314 1.4420139 0.1717499 0.0057578 0.2712693 2.3749344 32 Hg 1.4420139 -0.1717499 -0.1836314 -0.2712693 2.3749344 0.0057578 -0.0540134 0.0556978 1.4694204 33 P -0.7928702 0.1138404 0.1359370 0.1359370 -0.7928702 -0.1138404 0.1138404 -0.1359370 -0.7928702 34 P -0.7928702 0.1138404 -0.1359370 0.1359370 -0.7928702 0.1138404 -0.1138404 0.1359370 -0.7928702 35 P -0.7191530 0.0959356 0.0331417 0.0331417 -0.7191530 -0.0959356 0.0959356 -0.0331417 -0.7191530 36 P -0.7191530 0.0959356 -0.0331417 0.0331417 -0.7191530 0.0959356 -0.0959356 0.0331417 -0.7191530 37 P -0.5541289 0.2395227 0.2266371 0.2266371 -0.5541289 0.2395227 0.2395227 0.2266371 -0.5541289 38 P -0.7928702 -0.1138404 -0.1359370 -0.1359370 -0.7928702 -0.1138404 -0.1138404 -0.1359370 -0.7928702 39 P -0.7191530 -0.0959356 -0.0331417 -0.0331417 -0.7191530 -0.0959356 -0.0959356 -0.0331417 -0.7191530 40 P -0.5541289 0.2395227 -0.2266371 0.2266371 -0.5541289 -0.2395227 -0.2395227 -0.2266371 -0.5541289 41 P -0.5541289 -0.2395227 -0.2266371 -0.2266371 -0.5541289 0.2395227 -0.2395227 0.2266371 -0.5541289 42 P -0.4415954 0.3857199 0.2503020 0.2503020 -0.4415954 0.3857199 0.3857199 0.2503020 -0.4415954 43 P -0.4415954 -0.3857199 0.2503020 -0.2503020 -0.4415954 -0.3857199 0.3857199 -0.2503020 -0.4415954 44 P -0.7928702 -0.1138404 0.1359370 -0.1359370 -0.7928702 0.1138404 0.1138404 0.1359370 -0.7928702 45 P -0.7191530 -0.0959356 0.0331417 -0.0331417 -0.7191530 0.0959356 0.0959356 0.0331417 -0.7191530 46 P -0.5541289 -0.2395227 0.2266371 -0.2266371 -0.5541289 -0.2395227 0.2395227 -0.2266371 -0.5541289 47 P -0.4415954 -0.3857199 -0.2503020 -0.2503020 -0.4415954 0.3857199 -0.3857199 0.2503020 -0.4415954 48 P -0.4415954 0.3857199 -0.2503020 0.2503020 -0.4415954 -0.3857199 -0.3857199 -0.2503020 -0.4415954 49 Br -1.7975986 -0.1110604 -0.1111312 -0.1199733 -2.7631043 -0.2132348 -0.1686050 -0.2310214 -1.2858197 50 Br -2.1946893 0.7023558 -0.3736575 0.6314843 -1.9992911 0.1649469 -0.4515268 0.2094111 -2.1969781 51 Br -1.2858197 0.1686050 -0.2310214 0.1111312 -1.7975986 0.1110604 -0.2132348 0.1199733 -2.7631043 52 Br -2.1969781 0.4515268 -0.2094111 0.3736575 -2.1946893 0.7023558 -0.1649469 0.6314843 -1.9992911 53 Br -2.7631043 0.2132348 0.1199733 0.2310214 -1.2858197 -0.1686050 0.1110604 -0.1111312 -1.7975986 54 Br -2.1969781 0.4515268 0.2094111 0.3736575 -2.1946893 -0.7023558 0.1649469 -0.6314843 -1.9992911 55 Br -1.7975986 0.1110604 0.1111312 0.1199733 -2.7631043 -0.2132348 0.1686050 -0.2310214 -1.2858197 56 Br -1.9992911 0.1649469 -0.6314843 0.2094111 -2.1969781 0.4515268 -0.7023558 0.3736575 -2.1946893 57 Br -1.2858197 -0.1686050 0.2310214 -0.1111312 -1.7975986 0.1110604 0.2132348 0.1199733 -2.7631043 58 Br -2.1969781 -0.4515268 -0.2094111 -0.3736575 -2.1946893 -0.7023558 -0.1649469 -0.6314843 -1.9992911 59 Br -1.9992911 -0.1649469 0.6314843 -0.2094111 -2.1969781 0.4515268 0.7023558 0.3736575 -2.1946893 60 Br -1.2858197 0.1686050 0.2310214 0.1111312 -1.7975986 -0.1110604 0.2132348 -0.1199733 -2.7631043 61 Br -2.7631043 0.2132348 -0.1199733 0.2310214 -1.2858197 0.1686050 -0.1110604 0.1111312 -1.7975986 62 Br -1.9992911 0.1649469 0.6314843 0.2094111 -2.1969781 -0.4515268 0.7023558 -0.3736575 -2.1946893 63 Br -2.7631043 -0.2132348 0.1199733 -0.2310214 -1.2858197 0.1686050 0.1110604 0.1111312 -1.7975986 64 Br -2.1946893 -0.7023558 -0.3736575 -0.6314843 -1.9992911 -0.1649469 -0.4515268 -0.2094111 -2.1969781 65 Br -1.2858197 -0.1686050 -0.2310214 -0.1111312 -1.7975986 -0.1110604 -0.2132348 -0.1199733 -2.7631043 66 Br -2.7631043 -0.2132348 -0.1199733 -0.2310214 -1.2858197 -0.1686050 -0.1110604 -0.1111312 -1.7975986 67 Br -1.7975986 0.1110604 -0.1111312 0.1199733 -2.7631043 0.2132348 -0.1686050 0.2310214 -1.2858197 68 Br -2.1946893 -0.7023558 0.3736575 -0.6314843 -1.9992911 0.1649469 0.4515268 0.2094111 -2.1969781 69 Br -2.1969781 -0.4515268 0.2094111 -0.3736575 -2.1946893 0.7023558 0.1649469 0.6314843 -1.9992911 70 Br -2.1946893 0.7023558 0.3736575 0.6314843 -1.9992911 -0.1649469 0.4515268 -0.2094111 -2.1969781 71 Br -1.9992911 -0.1649469 -0.6314843 -0.2094111 -2.1969781 -0.4515268 -0.7023558 -0.3736575 -2.1946893 72 Br -1.7975986 -0.1110604 0.1111312 -0.1199733 -2.7631043 0.2132348 0.1686050 0.2310214 -1.2858197 ---------------------------------------------------------------------------- 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] Computing fc3[ 5, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 6, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 7, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 35, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 42, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 50, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (zxy) 0.00000000 (xzy) 0.00000000 (xyz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) 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 18:50:29]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 18:50:29]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_13 (198) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.494359260000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.494359260000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.494359260000001 Atomic positions (fractional): 1 Sn 0.23902696806817 0.26097303193183 0.73902696806817 118.710 2 Sn 0.76097303193183 0.76097303193183 0.76097303193183 118.710 3 Sn 0.26097303193183 0.73902696806817 0.23902696806817 118.710 4 Sn 0.73902696806817 0.23902696806817 0.26097303193183 118.710 5 Hg 0.17524774858416 0.89788874633850 0.57945635323711 200.590 6 Hg 0.75236386170722 0.93394845097439 0.00298329416092 200.590 7 Hg 0.04257263865823 0.04257263865823 0.04257263865823 200.590 8 Hg 0.74763613829278 0.06605154902561 0.50298329416092 200.590 9 Hg 0.24763613829278 0.43394845097439 0.49701670583908 200.590 10 Hg 0.10211125366150 0.07945635323711 0.32475225141584 200.590 11 Hg 0.25236386170722 0.56605154902561 0.99701670583908 200.590 12 Hg 0.49701670583908 0.24763613829278 0.43394845097439 200.590 13 Hg 0.43394845097439 0.49701670583908 0.24763613829278 200.590 14 Hg 0.54257263865823 0.45742736134177 0.95742736134177 200.590 15 Hg 0.93394845097439 0.00298329416092 0.75236386170722 200.590 16 Hg 0.06605154902561 0.50298329416092 0.74763613829278 200.590 17 Hg 0.92054364676289 0.82475225141584 0.39788874633851 200.590 18 Hg 0.82475225141584 0.39788874633851 0.92054364676289 200.590 19 Hg 0.50298329416092 0.74763613829278 0.06605154902561 200.590 20 Hg 0.89788874633850 0.57945635323711 0.17524774858416 200.590 21 Hg 0.67524774858416 0.60211125366150 0.42054364676289 200.590 22 Hg 0.56605154902561 0.99701670583908 0.25236386170722 200.590 23 Hg 0.32475225141584 0.10211125366150 0.07945635323711 200.590 24 Hg 0.60211125366150 0.42054364676289 0.67524774858416 200.590 25 Hg 0.57945635323711 0.17524774858416 0.89788874633850 200.590 26 Hg 0.95742736134177 0.54257263865823 0.45742736134177 200.590 27 Hg 0.99701670583908 0.25236386170722 0.56605154902561 200.590 28 Hg 0.07945635323711 0.32475225141584 0.10211125366150 200.590 29 Hg 0.45742736134177 0.95742736134177 0.54257263865823 200.590 30 Hg 0.00298329416092 0.75236386170722 0.93394845097439 200.590 31 Hg 0.39788874633851 0.92054364676289 0.82475225141584 200.590 32 Hg 0.42054364676289 0.67524774858416 0.60211125366150 200.590 33 P 0.65280000731562 0.34719999268438 0.84719999268438 30.974 34 P 0.84719999268438 0.65280000731562 0.34719999268438 30.974 35 P 0.43242484368142 0.56757515631858 0.06757515631858 30.974 36 P 0.06757515631858 0.43242484368142 0.56757515631858 30.974 37 P 0.53087170364094 0.53087170364094 0.53087170364094 30.974 38 P 0.15280000731562 0.15280000731562 0.15280000731562 30.974 39 P 0.93242484368142 0.93242484368142 0.93242484368142 30.974 40 P 0.96912829635906 0.46912829635907 0.03087170364093 30.974 41 P 0.03087170364093 0.96912829635906 0.46912829635907 30.974 42 P 0.43007117374818 0.43007117374818 0.43007117374818 30.974 43 P 0.56992882625182 0.93007117374818 0.06992882625182 30.974 44 P 0.34719999268438 0.84719999268438 0.65280000731562 30.974 45 P 0.56757515631858 0.06757515631858 0.43242484368142 30.974 46 P 0.46912829635907 0.03087170364093 0.96912829635906 30.974 47 P 0.93007117374818 0.06992882625182 0.56992882625182 30.974 48 P 0.06992882625182 0.56992882625182 0.93007117374818 30.974 49 Br 0.30989155232087 0.94612476414867 0.29991793651141 79.904 50 Br 0.81641781846919 0.98836813763847 0.26370031246950 79.904 51 Br 0.70008206348859 0.80989155232086 0.55387523585133 79.904 52 Br 0.76370031246950 0.68358218153081 0.01163186236153 79.904 53 Br 0.44612476414867 0.20008206348859 0.69010844767914 79.904 54 Br 0.73629968753050 0.31641781846918 0.51163186236153 79.904 55 Br 0.80989155232086 0.55387523585133 0.70008206348859 79.904 56 Br 0.51163186236153 0.73629968753050 0.31641781846918 79.904 57 Br 0.20008206348859 0.69010844767914 0.44612476414867 79.904 58 Br 0.23629968753050 0.18358218153081 0.48836813763847 79.904 59 Br 0.01163186236153 0.76370031246950 0.68358218153081 79.904 60 Br 0.79991793651141 0.19010844767914 0.05387523585133 79.904 61 Br 0.05387523585133 0.79991793651141 0.19010844767914 79.904 62 Br 0.98836813763847 0.26370031246950 0.81641781846919 79.904 63 Br 0.55387523585133 0.70008206348859 0.80989155232086 79.904 64 Br 0.18358218153081 0.48836813763847 0.23629968753050 79.904 65 Br 0.29991793651141 0.30989155232087 0.94612476414867 79.904 66 Br 0.94612476414867 0.29991793651141 0.30989155232087 79.904 67 Br 0.69010844767914 0.44612476414867 0.20008206348859 79.904 68 Br 0.31641781846918 0.51163186236153 0.73629968753050 79.904 69 Br 0.26370031246950 0.81641781846919 0.98836813763847 79.904 70 Br 0.68358218153081 0.01163186236153 0.76370031246950 79.904 71 Br 0.48836813763847 0.23629968753050 0.18358218153081 79.904 72 Br 0.19010844767914 0.05387523585133 0.79991793651141 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.494359260000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.494359260000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.494359260000001 Atomic positions (fractional): 1 Sn 0.23902696806817 0.26097303193183 0.73902696806817 118.710 > 1 2 Sn 0.76097303193183 0.76097303193183 0.76097303193183 118.710 > 2 3 Sn 0.26097303193183 0.73902696806817 0.23902696806817 118.710 > 3 4 Sn 0.73902696806817 0.23902696806817 0.26097303193183 118.710 > 4 5 Hg 0.17524774858416 0.89788874633850 0.57945635323711 200.590 > 5 6 Hg 0.75236386170722 0.93394845097439 0.00298329416092 200.590 > 6 7 Hg 0.04257263865823 0.04257263865823 0.04257263865823 200.590 > 7 8 Hg 0.74763613829278 0.06605154902561 0.50298329416092 200.590 > 8 9 Hg 0.24763613829278 0.43394845097439 0.49701670583908 200.590 > 9 10 Hg 0.10211125366150 0.07945635323711 0.32475225141584 200.590 > 10 11 Hg 0.25236386170722 0.56605154902561 0.99701670583908 200.590 > 11 12 Hg 0.49701670583908 0.24763613829278 0.43394845097439 200.590 > 12 13 Hg 0.43394845097439 0.49701670583908 0.24763613829278 200.590 > 13 14 Hg 0.54257263865823 0.45742736134177 0.95742736134177 200.590 > 14 15 Hg 0.93394845097439 0.00298329416092 0.75236386170722 200.590 > 15 16 Hg 0.06605154902561 0.50298329416092 0.74763613829278 200.590 > 16 17 Hg 0.92054364676289 0.82475225141584 0.39788874633851 200.590 > 17 18 Hg 0.82475225141584 0.39788874633851 0.92054364676289 200.590 > 18 19 Hg 0.50298329416092 0.74763613829278 0.06605154902561 200.590 > 19 20 Hg 0.89788874633850 0.57945635323711 0.17524774858416 200.590 > 20 21 Hg 0.67524774858416 0.60211125366150 0.42054364676289 200.590 > 21 22 Hg 0.56605154902561 0.99701670583908 0.25236386170722 200.590 > 22 23 Hg 0.32475225141584 0.10211125366150 0.07945635323711 200.590 > 23 24 Hg 0.60211125366150 0.42054364676289 0.67524774858416 200.590 > 24 25 Hg 0.57945635323711 0.17524774858416 0.89788874633850 200.590 > 25 26 Hg 0.95742736134177 0.54257263865823 0.45742736134177 200.590 > 26 27 Hg 0.99701670583908 0.25236386170722 0.56605154902561 200.590 > 27 28 Hg 0.07945635323711 0.32475225141584 0.10211125366150 200.590 > 28 29 Hg 0.45742736134177 0.95742736134177 0.54257263865823 200.590 > 29 30 Hg 0.00298329416092 0.75236386170722 0.93394845097439 200.590 > 30 31 Hg 0.39788874633851 0.92054364676289 0.82475225141584 200.590 > 31 32 Hg 0.42054364676289 0.67524774858416 0.60211125366150 200.590 > 32 33 P 0.65280000731562 0.34719999268438 0.84719999268438 30.974 > 33 34 P 0.84719999268438 0.65280000731562 0.34719999268438 30.974 > 34 35 P 0.43242484368142 0.56757515631858 0.06757515631858 30.974 > 35 36 P 0.06757515631858 0.43242484368142 0.56757515631858 30.974 > 36 37 P 0.53087170364094 0.53087170364094 0.53087170364094 30.974 > 37 38 P 0.15280000731562 0.15280000731562 0.15280000731562 30.974 > 38 39 P 0.93242484368142 0.93242484368142 0.93242484368142 30.974 > 39 40 P 0.96912829635906 0.46912829635907 0.03087170364093 30.974 > 40 41 P 0.03087170364093 0.96912829635906 0.46912829635907 30.974 > 41 42 P 0.43007117374818 0.43007117374818 0.43007117374818 30.974 > 42 43 P 0.56992882625182 0.93007117374818 0.06992882625182 30.974 > 43 44 P 0.34719999268438 0.84719999268438 0.65280000731562 30.974 > 44 45 P 0.56757515631858 0.06757515631858 0.43242484368142 30.974 > 45 46 P 0.46912829635907 0.03087170364093 0.96912829635906 30.974 > 46 47 P 0.93007117374818 0.06992882625182 0.56992882625182 30.974 > 47 48 P 0.06992882625182 0.56992882625182 0.93007117374818 30.974 > 48 49 Br 0.30989155232087 0.94612476414867 0.29991793651141 79.904 > 49 50 Br 0.81641781846919 0.98836813763847 0.26370031246950 79.904 > 50 51 Br 0.70008206348859 0.80989155232086 0.55387523585133 79.904 > 51 52 Br 0.76370031246950 0.68358218153081 0.01163186236153 79.904 > 52 53 Br 0.44612476414867 0.20008206348859 0.69010844767914 79.904 > 53 54 Br 0.73629968753050 0.31641781846918 0.51163186236153 79.904 > 54 55 Br 0.80989155232086 0.55387523585133 0.70008206348859 79.904 > 55 56 Br 0.51163186236153 0.73629968753050 0.31641781846918 79.904 > 56 57 Br 0.20008206348859 0.69010844767914 0.44612476414867 79.904 > 57 58 Br 0.23629968753050 0.18358218153081 0.48836813763847 79.904 > 58 59 Br 0.01163186236153 0.76370031246950 0.68358218153081 79.904 > 59 60 Br 0.79991793651141 0.19010844767914 0.05387523585133 79.904 > 60 61 Br 0.05387523585133 0.79991793651141 0.19010844767914 79.904 > 61 62 Br 0.98836813763847 0.26370031246950 0.81641781846919 79.904 > 62 63 Br 0.55387523585133 0.70008206348859 0.80989155232086 79.904 > 63 64 Br 0.18358218153081 0.48836813763847 0.23629968753050 79.904 > 64 65 Br 0.29991793651141 0.30989155232087 0.94612476414867 79.904 > 65 66 Br 0.94612476414867 0.29991793651141 0.30989155232087 79.904 > 66 67 Br 0.69010844767914 0.44612476414867 0.20008206348859 79.904 > 67 68 Br 0.31641781846918 0.51163186236153 0.73629968753050 79.904 > 68 69 Br 0.26370031246950 0.81641781846919 0.98836813763847 79.904 > 69 70 Br 0.68358218153081 0.01163186236153 0.76370031246950 79.904 > 70 71 Br 0.48836813763847 0.23629968753050 0.18358218153081 79.904 > 71 72 Br 0.19010844767914 0.05387523585133 0.79991793651141 79.904 > 72 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 7.9280142 0.0000000 0.0000000 0.0000000 7.9280142 0.0000000 0.0000000 0.0000000 7.9280142 -------------------------- Born effective charges -------------------------- 1 Sn 3.4550993 0.1994218 -0.1010102 0.1010102 3.4550993 0.1994218 -0.1994218 0.1010102 3.4550993 2 Sn 3.4550993 -0.1994218 -0.1010102 -0.1010102 3.4550993 -0.1994218 -0.1994218 -0.1010102 3.4550993 3 Sn 3.4550993 0.1994218 0.1010102 0.1010102 3.4550993 -0.1994218 0.1994218 -0.1010102 3.4550993 4 Sn 3.4550993 -0.1994218 0.1010102 -0.1010102 3.4550993 0.1994218 0.1994218 0.1010102 3.4550993 5 Hg 2.3749344 -0.0057578 0.2712693 -0.0556978 1.4694204 -0.0540134 0.1717499 -0.1836314 1.4420139 6 Hg 2.0383575 -0.1504194 -0.4382715 -0.0268368 1.4117912 0.1023904 -0.4061429 0.0540130 1.3557437 7 Hg 1.1978681 0.5246310 0.5364068 0.5364068 1.1978681 0.5246310 0.5246310 0.5364068 1.1978681 8 Hg 2.0383575 -0.1504194 0.4382715 -0.0268368 1.4117912 -0.1023904 0.4061429 -0.0540130 1.3557437 9 Hg 2.0383575 0.1504194 -0.4382715 0.0268368 1.4117912 -0.1023904 -0.4061429 -0.0540130 1.3557437 10 Hg 1.4694204 0.0540134 -0.0556978 0.1836314 1.4420139 -0.1717499 -0.0057578 -0.2712693 2.3749344 11 Hg 2.0383575 0.1504194 0.4382715 0.0268368 1.4117912 0.1023904 0.4061429 0.0540130 1.3557437 12 Hg 1.3557437 -0.4061429 -0.0540130 -0.4382715 2.0383575 0.1504194 -0.1023904 0.0268368 1.4117912 13 Hg 1.4117912 -0.1023904 0.0268368 -0.0540130 1.3557437 -0.4061429 0.1504194 -0.4382715 2.0383575 14 Hg 1.1978681 -0.5246310 -0.5364068 -0.5364068 1.1978681 0.5246310 -0.5246310 0.5364068 1.1978681 15 Hg 1.4117912 0.1023904 -0.0268368 0.0540130 1.3557437 -0.4061429 -0.1504194 -0.4382715 2.0383575 16 Hg 1.4117912 -0.1023904 -0.0268368 -0.0540130 1.3557437 0.4061429 -0.1504194 0.4382715 2.0383575 17 Hg 1.4420139 0.1717499 0.1836314 0.2712693 2.3749344 0.0057578 0.0540134 0.0556978 1.4694204 18 Hg 2.3749344 0.0057578 0.2712693 0.0556978 1.4694204 0.0540134 0.1717499 0.1836314 1.4420139 19 Hg 1.3557437 0.4061429 -0.0540130 0.4382715 2.0383575 -0.1504194 -0.1023904 -0.0268368 1.4117912 20 Hg 1.4694204 -0.0540134 -0.0556978 -0.1836314 1.4420139 0.1717499 -0.0057578 0.2712693 2.3749344 21 Hg 2.3749344 0.0057578 -0.2712693 0.0556978 1.4694204 -0.0540134 -0.1717499 -0.1836314 1.4420139 22 Hg 1.4117912 0.1023904 0.0268368 0.0540130 1.3557437 0.4061429 0.1504194 0.4382715 2.0383575 23 Hg 2.3749344 -0.0057578 -0.2712693 -0.0556978 1.4694204 0.0540134 -0.1717499 0.1836314 1.4420139 24 Hg 1.4694204 -0.0540134 0.0556978 -0.1836314 1.4420139 -0.1717499 0.0057578 -0.2712693 2.3749344 25 Hg 1.4420139 0.1717499 -0.1836314 0.2712693 2.3749344 -0.0057578 -0.0540134 -0.0556978 1.4694204 26 Hg 1.1978681 -0.5246310 0.5364068 -0.5364068 1.1978681 -0.5246310 0.5246310 -0.5364068 1.1978681 27 Hg 1.3557437 0.4061429 0.0540130 0.4382715 2.0383575 0.1504194 0.1023904 0.0268368 1.4117912 28 Hg 1.4420139 -0.1717499 0.1836314 -0.2712693 2.3749344 -0.0057578 0.0540134 -0.0556978 1.4694204 29 Hg 1.1978681 0.5246310 -0.5364068 0.5364068 1.1978681 -0.5246310 -0.5246310 -0.5364068 1.1978681 30 Hg 1.3557437 -0.4061429 0.0540130 -0.4382715 2.0383575 -0.1504194 0.1023904 -0.0268368 1.4117912 31 Hg 1.4694204 0.0540134 0.0556978 0.1836314 1.4420139 0.1717499 0.0057578 0.2712693 2.3749344 32 Hg 1.4420139 -0.1717499 -0.1836314 -0.2712693 2.3749344 0.0057578 -0.0540134 0.0556978 1.4694204 33 P -0.7928702 0.1138404 0.1359370 0.1359370 -0.7928702 -0.1138404 0.1138404 -0.1359370 -0.7928702 34 P -0.7928702 0.1138404 -0.1359370 0.1359370 -0.7928702 0.1138404 -0.1138404 0.1359370 -0.7928702 35 P -0.7191530 0.0959356 0.0331417 0.0331417 -0.7191530 -0.0959356 0.0959356 -0.0331417 -0.7191530 36 P -0.7191530 0.0959356 -0.0331417 0.0331417 -0.7191530 0.0959356 -0.0959356 0.0331417 -0.7191530 37 P -0.5541289 0.2395227 0.2266371 0.2266371 -0.5541289 0.2395227 0.2395227 0.2266371 -0.5541289 38 P -0.7928702 -0.1138404 -0.1359370 -0.1359370 -0.7928702 -0.1138404 -0.1138404 -0.1359370 -0.7928702 39 P -0.7191530 -0.0959356 -0.0331417 -0.0331417 -0.7191530 -0.0959356 -0.0959356 -0.0331417 -0.7191530 40 P -0.5541289 0.2395227 -0.2266371 0.2266371 -0.5541289 -0.2395227 -0.2395227 -0.2266371 -0.5541289 41 P -0.5541289 -0.2395227 -0.2266371 -0.2266371 -0.5541289 0.2395227 -0.2395227 0.2266371 -0.5541289 42 P -0.4415954 0.3857199 0.2503020 0.2503020 -0.4415954 0.3857199 0.3857199 0.2503020 -0.4415954 43 P -0.4415954 -0.3857199 0.2503020 -0.2503020 -0.4415954 -0.3857199 0.3857199 -0.2503020 -0.4415954 44 P -0.7928702 -0.1138404 0.1359370 -0.1359370 -0.7928702 0.1138404 0.1138404 0.1359370 -0.7928702 45 P -0.7191530 -0.0959356 0.0331417 -0.0331417 -0.7191530 0.0959356 0.0959356 0.0331417 -0.7191530 46 P -0.5541289 -0.2395227 0.2266371 -0.2266371 -0.5541289 -0.2395227 0.2395227 -0.2266371 -0.5541289 47 P -0.4415954 -0.3857199 -0.2503020 -0.2503020 -0.4415954 0.3857199 -0.3857199 0.2503020 -0.4415954 48 P -0.4415954 0.3857199 -0.2503020 0.2503020 -0.4415954 -0.3857199 -0.3857199 -0.2503020 -0.4415954 49 Br -1.7975986 -0.1110604 -0.1111312 -0.1199733 -2.7631043 -0.2132348 -0.1686050 -0.2310214 -1.2858197 50 Br -2.1946893 0.7023558 -0.3736575 0.6314843 -1.9992911 0.1649469 -0.4515268 0.2094111 -2.1969781 51 Br -1.2858197 0.1686050 -0.2310214 0.1111312 -1.7975986 0.1110604 -0.2132348 0.1199733 -2.7631043 52 Br -2.1969781 0.4515268 -0.2094111 0.3736575 -2.1946893 0.7023558 -0.1649469 0.6314843 -1.9992911 53 Br -2.7631043 0.2132348 0.1199733 0.2310214 -1.2858197 -0.1686050 0.1110604 -0.1111312 -1.7975986 54 Br -2.1969781 0.4515268 0.2094111 0.3736575 -2.1946893 -0.7023558 0.1649469 -0.6314843 -1.9992911 55 Br -1.7975986 0.1110604 0.1111312 0.1199733 -2.7631043 -0.2132348 0.1686050 -0.2310214 -1.2858197 56 Br -1.9992911 0.1649469 -0.6314843 0.2094111 -2.1969781 0.4515268 -0.7023558 0.3736575 -2.1946893 57 Br -1.2858197 -0.1686050 0.2310214 -0.1111312 -1.7975986 0.1110604 0.2132348 0.1199733 -2.7631043 58 Br -2.1969781 -0.4515268 -0.2094111 -0.3736575 -2.1946893 -0.7023558 -0.1649469 -0.6314843 -1.9992911 59 Br -1.9992911 -0.1649469 0.6314843 -0.2094111 -2.1969781 0.4515268 0.7023558 0.3736575 -2.1946893 60 Br -1.2858197 0.1686050 0.2310214 0.1111312 -1.7975986 -0.1110604 0.2132348 -0.1199733 -2.7631043 61 Br -2.7631043 0.2132348 -0.1199733 0.2310214 -1.2858197 0.1686050 -0.1110604 0.1111312 -1.7975986 62 Br -1.9992911 0.1649469 0.6314843 0.2094111 -2.1969781 -0.4515268 0.7023558 -0.3736575 -2.1946893 63 Br -2.7631043 -0.2132348 0.1199733 -0.2310214 -1.2858197 0.1686050 0.1110604 0.1111312 -1.7975986 64 Br -2.1946893 -0.7023558 -0.3736575 -0.6314843 -1.9992911 -0.1649469 -0.4515268 -0.2094111 -2.1969781 65 Br -1.2858197 -0.1686050 -0.2310214 -0.1111312 -1.7975986 -0.1110604 -0.2132348 -0.1199733 -2.7631043 66 Br -2.7631043 -0.2132348 -0.1199733 -0.2310214 -1.2858197 -0.1686050 -0.1110604 -0.1111312 -1.7975986 67 Br -1.7975986 0.1110604 -0.1111312 0.1199733 -2.7631043 0.2132348 -0.1686050 0.2310214 -1.2858197 68 Br -2.1946893 -0.7023558 0.3736575 -0.6314843 -1.9992911 0.1649469 0.4515268 0.2094111 -2.1969781 69 Br -2.1969781 -0.4515268 0.2094111 -0.3736575 -2.1946893 0.7023558 0.1649469 0.6314843 -1.9992911 70 Br -2.1946893 0.7023558 0.3736575 0.6314843 -1.9992911 -0.1649469 0.4515268 -0.2094111 -2.1969781 71 Br -1.9992911 -0.1649469 -0.6314843 -0.2094111 -2.1969781 -0.4515268 -0.7023558 -0.3736575 -2.1946893 72 Br -1.7975986 -0.1110604 0.1111312 -0.1199733 -2.7631043 0.2132348 0.1686050 0.2310214 -1.2858197 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zxy) 0.00000000 (xzy) 0.00000000 (xyz) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 4 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.33, Number of G-points: 305, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/11) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 11 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 0.604 ( 0.000 0.000 0.000) 0.000 0.604 ( 0.000 0.000 0.000) 0.000 0.674 ( 0.000 0.000 0.000) 0.000 0.674 ( 0.000 0.000 0.000) 0.000 0.674 ( 0.000 0.000 0.000) 0.000 0.693 ( 0.000 0.000 0.000) 0.000 0.764 ( 0.000 0.000 0.000) 0.000 0.783 ( 0.000 0.000 0.000) 0.000 0.783 ( 0.000 0.000 0.000) 0.000 0.783 ( 0.000 0.000 0.000) 0.000 0.832 ( 0.000 0.000 0.000) 0.000 0.832 ( 0.000 0.000 0.000) 0.000 0.832 ( 0.000 0.000 0.000) 0.000 0.839 ( 0.000 0.000 0.000) 0.000 0.839 ( 0.000 0.000 0.000) 0.000 0.899 ( 0.000 0.000 0.000) 0.000 0.899 ( 0.000 0.000 0.000) 0.000 0.899 ( 0.000 0.000 0.000) 0.000 0.904 ( 0.000 0.000 0.000) 0.000 0.995 ( 0.000 0.000 0.000) 0.000 0.995 ( 0.000 0.000 0.000) 0.000 0.995 ( 0.000 0.000 0.000) 0.000 1.014 ( 0.000 0.000 0.000) 0.000 1.014 ( 0.000 0.000 0.000) 0.000 1.014 ( 0.000 0.000 0.000) 0.000 1.026 ( 0.000 0.000 0.000) 0.000 1.061 ( 0.000 0.000 0.000) 0.000 1.061 ( 0.000 0.000 0.000) 0.000 1.061 ( 0.000 0.000 0.000) 0.000 1.084 ( 0.000 0.000 0.000) 0.000 1.084 ( 0.000 0.000 0.000) 0.000 1.103 ( 0.000 0.000 0.000) 0.000 1.103 ( 0.000 0.000 0.000) 0.000 1.103 ( 0.000 0.000 0.000) 0.000 1.179 ( 0.000 0.000 0.000) 0.000 1.179 ( 0.000 0.000 0.000) 0.000 1.179 ( 0.000 0.000 0.000) 0.000 1.211 ( 0.000 0.000 0.000) 0.000 1.211 ( 0.000 0.000 0.000) 0.000 1.237 ( 0.000 0.000 0.000) 0.000 1.237 ( 0.000 0.000 0.000) 0.000 1.237 ( 0.000 0.000 0.000) 0.000 1.299 ( 0.000 0.000 0.000) 0.000 1.299 ( 0.000 0.000 0.000) 0.000 1.299 ( 0.000 0.000 0.000) 0.000 1.344 ( 0.000 0.000 0.000) 0.000 1.344 ( 0.000 0.000 0.000) 0.000 1.344 ( 0.000 0.000 0.000) 0.000 1.376 ( 0.000 0.000 0.000) 0.000 1.387 ( 0.000 0.000 0.000) 0.000 1.387 ( 0.000 0.000 0.000) 0.000 1.387 ( 0.000 0.000 0.000) 0.000 1.393 ( 0.000 0.000 0.000) 0.000 1.393 ( 0.000 0.000 0.000) 0.000 1.423 ( 0.000 0.000 0.000) 0.000 1.423 ( 0.000 0.000 0.000) 0.000 1.468 ( 0.000 0.000 0.000) 0.000 1.468 ( 0.000 0.000 0.000) 0.000 1.468 ( 0.000 0.000 0.000) 0.000 1.502 ( 0.000 0.000 0.000) 0.000 1.502 ( 0.000 0.000 0.000) 0.000 1.502 ( 0.000 0.000 0.000) 0.000 1.576 ( 0.000 0.000 0.000) 0.000 1.576 ( 0.000 0.000 0.000) 0.000 1.576 ( 0.000 0.000 0.000) 0.000 1.587 ( 0.000 0.000 0.000) 0.000 1.604 ( 0.000 0.000 0.000) 0.000 1.604 ( 0.000 0.000 0.000) 0.000 1.643 ( 0.000 0.000 0.000) 0.000 1.643 ( 0.000 0.000 0.000) 0.000 1.643 ( 0.000 0.000 0.000) 0.000 1.695 ( 0.000 0.000 0.000) 0.000 1.695 ( 0.000 0.000 0.000) 0.000 1.695 ( 0.000 0.000 0.000) 0.000 1.712 ( 0.000 0.000 0.000) 0.000 1.712 ( 0.000 0.000 0.000) 0.000 1.712 ( 0.000 0.000 0.000) 0.000 1.713 ( 0.000 0.000 0.000) 0.000 1.713 ( 0.000 0.000 0.000) 0.000 1.769 ( 0.000 0.000 0.000) 0.000 1.769 ( 0.000 0.000 0.000) 0.000 1.769 ( 0.000 0.000 0.000) 0.000 1.810 ( 0.000 0.000 0.000) 0.000 1.810 ( 0.000 0.000 0.000) 0.000 1.810 ( 0.000 0.000 0.000) 0.000 1.822 ( 0.000 0.000 0.000) 0.000 1.822 ( 0.000 0.000 0.000) 0.000 1.822 ( 0.000 0.000 0.000) 0.000 1.925 ( 0.000 0.000 0.000) 0.000 1.943 ( 0.000 0.000 0.000) 0.000 1.943 ( 0.000 0.000 0.000) 0.000 1.959 ( 0.000 0.000 0.000) 0.000 1.959 ( 0.000 0.000 0.000) 0.000 1.959 ( 0.000 0.000 0.000) 0.000 2.050 ( 0.000 0.000 0.000) 0.000 2.058 ( 0.000 0.000 0.000) 0.000 2.058 ( 0.000 0.000 0.000) 0.000 2.058 ( 0.000 0.000 0.000) 0.000 2.091 ( 0.000 0.000 0.000) 0.000 2.091 ( 0.000 0.000 0.000) 0.000 2.093 ( 0.000 0.000 0.000) 0.000 2.093 ( 0.000 0.000 0.000) 0.000 2.093 ( 0.000 0.000 0.000) 0.000 2.148 ( 0.000 0.000 0.000) 0.000 2.189 ( 0.000 0.000 0.000) 0.000 2.189 ( 0.000 0.000 0.000) 0.000 2.189 ( 0.000 0.000 0.000) 0.000 2.219 ( 0.000 0.000 0.000) 0.000 2.219 ( 0.000 0.000 0.000) 0.000 2.234 ( 0.000 0.000 0.000) 0.000 2.234 ( 0.000 0.000 0.000) 0.000 2.234 ( 0.000 0.000 0.000) 0.000 2.311 ( 0.000 0.000 0.000) 0.000 2.311 ( 0.000 0.000 0.000) 0.000 2.311 ( 0.000 0.000 0.000) 0.000 2.463 ( 0.000 0.000 0.000) 0.000 2.463 ( 0.000 0.000 0.000) 0.000 2.463 ( 0.000 0.000 0.000) 0.000 2.669 ( 0.000 0.000 0.000) 0.000 2.677 ( 0.000 0.000 0.000) 0.000 2.677 ( 0.000 0.000 0.000) 0.000 2.677 ( 0.000 0.000 0.000) 0.000 2.719 ( 0.000 0.000 0.000) 0.000 2.719 ( 0.000 0.000 0.000) 0.000 2.733 ( 0.000 0.000 0.000) 0.000 2.733 ( 0.000 0.000 0.000) 0.000 2.733 ( 0.000 0.000 0.000) 0.000 2.797 ( 0.000 0.000 0.000) 0.000 2.797 ( 0.000 0.000 0.000) 0.000 2.797 ( 0.000 0.000 0.000) 0.000 2.903 ( 0.000 0.000 0.000) 0.000 2.903 ( 0.000 0.000 0.000) 0.000 2.903 ( 0.000 0.000 0.000) 0.000 3.097 ( 0.000 0.000 0.000) 0.000 3.097 ( 0.000 0.000 0.000) 0.000 3.129 ( 0.000 0.000 0.000) 0.000 3.129 ( 0.000 0.000 0.000) 0.000 3.129 ( 0.000 0.000 0.000) 0.000 3.155 ( 0.000 0.000 0.000) 0.000 3.155 ( 0.000 0.000 0.000) 0.000 3.155 ( 0.000 0.000 0.000) 0.000 3.221 ( 0.000 0.000 0.000) 0.000 3.331 ( 0.000 0.000 0.000) 0.000 3.331 ( 0.000 0.000 0.000) 0.000 3.331 ( 0.000 0.000 0.000) 0.000 3.637 ( 0.000 0.000 0.000) 0.000 3.637 ( 0.000 0.000 0.000) 0.000 3.637 ( 0.000 0.000 0.000) 0.000 3.686 ( 0.000 0.000 0.000) 0.000 3.686 ( 0.000 0.000 0.000) 0.000 3.686 ( 0.000 0.000 0.000) 0.000 3.772 ( 0.000 0.000 0.000) 0.000 4.047 ( 0.000 0.000 0.000) 0.000 4.047 ( 0.000 0.000 0.000) 0.000 4.094 ( 0.000 0.000 0.000) 0.000 4.094 ( 0.000 0.000 0.000) 0.000 4.094 ( 0.000 0.000 0.000) 0.000 4.111 ( 0.000 0.000 0.000) 0.000 4.111 ( 0.000 0.000 0.000) 0.000 4.111 ( 0.000 0.000 0.000) 0.000 4.314 ( 0.000 0.000 0.000) 0.000 4.728 ( 0.000 0.000 0.000) 0.000 4.770 ( 0.000 0.000 0.000) 0.000 4.770 ( 0.000 0.000 0.000) 0.000 4.770 ( 0.000 0.000 0.000) 0.000 6.798 ( 0.000 0.000 0.000) 0.000 6.798 ( 0.000 0.000 0.000) 0.000 6.798 ( 0.000 0.000 0.000) 0.000 6.885 ( 0.000 0.000 0.000) 0.000 9.723 ( 0.000 0.000 0.000) 0.000 9.723 ( 0.000 0.000 0.000) 0.000 9.723 ( 0.000 0.000 0.000) 0.000 9.769 ( 0.000 0.000 0.000) 0.000 9.910 ( 0.000 0.000 0.000) 0.000 9.910 ( 0.000 0.000 0.000) 0.000 9.910 ( 0.000 0.000 0.000) 0.000 9.966 ( 0.000 0.000 0.000) 0.000 9.966 ( 0.000 0.000 0.000) 0.000 10.059 ( 0.000 0.000 0.000) 0.000 10.059 ( 0.000 0.000 0.000) 0.000 10.059 ( 0.000 0.000 0.000) 0.000 10.440 ( 0.000 0.000 0.000) 0.000 10.440 ( 0.000 0.000 0.000) 0.000 10.440 ( 0.000 0.000 0.000) 0.000 10.519 ( 0.000 0.000 0.000) 0.000 10.519 ( 0.000 0.000 0.000) 0.000 10.574 ( 0.000 0.000 0.000) 0.000 10.574 ( 0.000 0.000 0.000) 0.000 10.574 ( 0.000 0.000 0.000) 0.000 11.040 ( 0.000 0.000 0.000) 0.000 11.040 ( 0.000 0.000 0.000) 0.000 11.040 ( 0.000 0.000 0.000) 0.000 11.077 ( 0.000 0.000 0.000) 0.000 11.077 ( 0.000 0.000 0.000) 0.000 11.077 ( 0.000 0.000 0.000) 0.000 11.086 ( 0.000 0.000 0.000) 0.000 11.086 ( 0.000 0.000 0.000) 0.000 11.149 ( 0.000 0.000 0.000) 0.000 11.195 ( 0.000 0.000 0.000) 0.000 11.195 ( 0.000 0.000 0.000) 0.000 11.195 ( 0.000 0.000 0.000) 0.000 11.244 ( 0.000 0.000 0.000) 0.000 11.244 ( 0.000 0.000 0.000) 0.000 11.244 ( 0.000 0.000 0.000) 0.000 11.288 ( 0.000 0.000 0.000) 0.000 11.288 ( 0.000 0.000 0.000) 0.000 11.391 ( 0.000 0.000 0.000) 0.000 11.391 ( 0.000 0.000 0.000) 0.000 11.391 ( 0.000 0.000 0.000) 0.000 14.130 ( 0.000 0.000 0.000) 0.000 14.132 ( 0.000 0.000 0.000) 0.000 14.132 ( 0.000 0.000 0.000) 0.000 14.132 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/11) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.242 ( 11.933 0.000 0.000) 11.933 0.263 ( 12.514 0.000 0.000) 12.514 0.491 ( 15.627 0.000 0.000) 15.627 0.603 ( -3.964 0.000 0.000) 3.964 0.622 ( 1.260 0.000 0.000) 1.260 0.654 ( -3.902 0.000 0.000) 3.902 0.662 ( -2.362 0.000 0.000) 2.362 0.663 ( -2.373 0.000 0.000) 2.373 0.671 ( 1.704 0.000 0.000) 1.704 0.709 ( -3.557 0.000 0.000) 3.557 0.752 ( -0.670 0.000 0.000) 0.670 0.755 ( -4.605 0.000 0.000) 4.605 0.777 ( -5.140 0.000 0.000) 5.140 0.780 ( -0.911 0.000 0.000) 0.911 0.792 ( -1.359 0.000 0.000) 1.359 0.816 ( 0.322 0.000 0.000) 0.322 0.825 ( 0.110 0.000 0.000) 0.110 0.854 ( 1.544 0.000 0.000) 1.544 0.879 ( -1.626 0.000 0.000) 1.626 0.892 ( 1.074 0.000 0.000) 1.074 0.907 ( 1.305 0.000 0.000) 1.305 0.935 ( 0.832 0.000 0.000) 0.832 0.947 ( -2.863 0.000 0.000) 2.863 0.959 ( 1.718 0.000 0.000) 1.718 0.970 ( -1.546 0.000 0.000) 1.546 0.994 ( -2.153 0.000 0.000) 2.153 1.021 ( 1.267 0.000 0.000) 1.267 1.040 ( 1.480 0.000 0.000) 1.480 1.042 ( 0.421 0.000 0.000) 0.421 1.058 ( 0.413 0.000 0.000) 0.413 1.070 ( 1.037 0.000 0.000) 1.037 1.075 ( 0.339 0.000 0.000) 0.339 1.095 ( -0.042 0.000 0.000) 0.042 1.099 ( 0.620 0.000 0.000) 0.620 1.112 ( 0.822 0.000 0.000) 0.822 1.140 ( 0.567 0.000 0.000) 0.567 1.149 ( 1.849 0.000 0.000) 1.849 1.160 ( 2.520 0.000 0.000) 2.520 1.180 ( -0.852 0.000 0.000) 0.852 1.200 ( -0.382 0.000 0.000) 0.382 1.209 ( 0.657 0.000 0.000) 0.657 1.218 ( -0.737 0.000 0.000) 0.737 1.232 ( 2.578 0.000 0.000) 2.578 1.233 ( -1.398 0.000 0.000) 1.398 1.264 ( -2.790 0.000 0.000) 2.790 1.275 ( -1.653 0.000 0.000) 1.653 1.276 ( 0.507 0.000 0.000) 0.507 1.317 ( 0.545 0.000 0.000) 0.545 1.345 ( 0.041 0.000 0.000) 0.041 1.345 ( -1.930 0.000 0.000) 1.930 1.360 ( -1.961 0.000 0.000) 1.961 1.372 ( 0.288 0.000 0.000) 0.288 1.390 ( 0.463 0.000 0.000) 0.463 1.394 ( 4.653 0.000 0.000) 4.653 1.408 ( -0.720 0.000 0.000) 0.720 1.424 ( -1.797 0.000 0.000) 1.797 1.428 ( 1.463 0.000 0.000) 1.463 1.435 ( 0.684 0.000 0.000) 0.684 1.436 ( 1.038 0.000 0.000) 1.038 1.460 ( 3.025 0.000 0.000) 3.025 1.479 ( 0.278 0.000 0.000) 0.278 1.485 ( 0.050 0.000 0.000) 0.050 1.494 ( -2.898 0.000 0.000) 2.898 1.505 ( 0.543 0.000 0.000) 0.543 1.511 ( -0.247 0.000 0.000) 0.247 1.518 ( 0.256 0.000 0.000) 0.256 1.566 ( -0.105 0.000 0.000) 0.105 1.583 ( -4.280 0.000 0.000) 4.280 1.602 ( -1.762 0.000 0.000) 1.762 1.617 ( 1.487 0.000 0.000) 1.487 1.625 ( -0.863 0.000 0.000) 0.863 1.630 ( -2.364 0.000 0.000) 2.364 1.636 ( 1.627 0.000 0.000) 1.627 1.650 ( -0.232 0.000 0.000) 0.232 1.661 ( 0.798 0.000 0.000) 0.798 1.668 ( -0.960 0.000 0.000) 0.960 1.681 ( -1.303 0.000 0.000) 1.303 1.690 ( -1.606 0.000 0.000) 1.606 1.711 ( 1.898 0.000 0.000) 1.898 1.729 ( -0.194 0.000 0.000) 0.194 1.739 ( -0.288 0.000 0.000) 0.288 1.755 ( -0.616 0.000 0.000) 0.616 1.761 ( -0.976 0.000 0.000) 0.976 1.775 ( -1.151 0.000 0.000) 1.151 1.794 ( 0.292 0.000 0.000) 0.292 1.801 ( 0.526 0.000 0.000) 0.526 1.808 ( -0.298 0.000 0.000) 0.298 1.818 ( -0.071 0.000 0.000) 0.071 1.833 ( 1.431 0.000 0.000) 1.431 1.838 ( 0.817 0.000 0.000) 0.817 1.841 ( 1.006 0.000 0.000) 1.006 1.923 ( -1.168 0.000 0.000) 1.168 1.934 ( -0.467 0.000 0.000) 0.467 1.942 ( -0.832 0.000 0.000) 0.832 1.962 ( 1.858 0.000 0.000) 1.858 1.965 ( 0.210 0.000 0.000) 0.210 1.991 ( 0.723 0.000 0.000) 0.723 2.027 ( -0.520 0.000 0.000) 0.520 2.050 ( -0.722 0.000 0.000) 0.722 2.052 ( -0.720 0.000 0.000) 0.720 2.074 ( -0.054 0.000 0.000) 0.054 2.083 ( -0.365 0.000 0.000) 0.365 2.098 ( 0.752 0.000 0.000) 0.752 2.110 ( 1.126 0.000 0.000) 1.126 2.121 ( 2.377 0.000 0.000) 2.377 2.141 ( 2.330 0.000 0.000) 2.330 2.173 ( 2.237 0.000 0.000) 2.237 2.178 ( -0.396 0.000 0.000) 0.396 2.178 ( -1.765 0.000 0.000) 1.765 2.180 ( -0.819 0.000 0.000) 0.819 2.210 ( 0.517 0.000 0.000) 0.517 2.228 ( -0.489 0.000 0.000) 0.489 2.236 ( -0.327 0.000 0.000) 0.327 2.244 ( 2.956 0.000 0.000) 2.956 2.288 ( -0.205 0.000 0.000) 0.205 2.315 ( 2.438 0.000 0.000) 2.438 2.334 ( 1.559 0.000 0.000) 1.559 2.336 ( 0.048 0.000 0.000) 0.048 2.393 ( -4.823 0.000 0.000) 4.823 2.449 ( -2.607 0.000 0.000) 2.607 2.492 ( 2.908 0.000 0.000) 2.908 2.661 ( -0.362 0.000 0.000) 0.362 2.668 ( -2.107 0.000 0.000) 2.107 2.671 ( -0.210 0.000 0.000) 0.210 2.691 ( -1.092 0.000 0.000) 1.092 2.700 ( -2.333 0.000 0.000) 2.333 2.718 ( -0.129 0.000 0.000) 0.129 2.721 ( -1.065 0.000 0.000) 1.065 2.756 ( 1.636 0.000 0.000) 1.636 2.777 ( -1.879 0.000 0.000) 1.879 2.779 ( -0.786 0.000 0.000) 0.786 2.792 ( -0.285 0.000 0.000) 0.285 2.868 ( -1.393 0.000 0.000) 1.393 2.873 ( 0.032 0.000 0.000) 0.032 2.946 ( 3.838 0.000 0.000) 3.838 2.965 ( 1.809 0.000 0.000) 1.809 3.089 ( -0.455 0.000 0.000) 0.455 3.098 ( -2.483 0.000 0.000) 2.483 3.105 ( 0.541 0.000 0.000) 0.541 3.111 ( -0.307 0.000 0.000) 0.307 3.146 ( -0.399 0.000 0.000) 0.399 3.158 ( 0.063 0.000 0.000) 0.063 3.180 ( 1.188 0.000 0.000) 1.188 3.215 ( -0.769 0.000 0.000) 0.769 3.236 ( 0.784 0.000 0.000) 0.784 3.285 ( -1.969 0.000 0.000) 1.969 3.358 ( 0.526 0.000 0.000) 0.526 3.413 ( -2.176 0.000 0.000) 2.176 3.495 ( -5.703 0.000 0.000) 5.703 3.544 ( -7.044 0.000 0.000) 7.044 3.612 ( 0.645 0.000 0.000) 0.645 3.662 ( -0.962 0.000 0.000) 0.962 3.837 ( 7.386 0.000 0.000) 7.386 3.876 ( 12.423 0.000 0.000) 12.423 3.888 ( 5.046 0.000 0.000) 5.046 4.048 ( 0.180 0.000 0.000) 0.180 4.051 ( 0.356 0.000 0.000) 0.356 4.075 ( -1.019 0.000 0.000) 1.019 4.080 ( -0.989 0.000 0.000) 0.989 4.109 ( 0.457 0.000 0.000) 0.457 4.119 ( 0.357 0.000 0.000) 0.357 4.136 ( 1.899 0.000 0.000) 1.899 4.236 ( -2.614 0.000 0.000) 2.614 4.268 ( -4.599 0.000 0.000) 4.599 4.737 ( 0.749 0.000 0.000) 0.749 4.765 ( -0.453 0.000 0.000) 0.453 4.779 ( 0.785 0.000 0.000) 0.785 4.825 ( -1.028 0.000 0.000) 1.028 6.796 ( -0.189 0.000 0.000) 0.189 6.796 ( -0.187 0.000 0.000) 0.187 6.808 ( 0.943 0.000 0.000) 0.943 6.869 ( -1.456 0.000 0.000) 1.456 9.710 ( -1.062 0.000 0.000) 1.062 9.712 ( -0.867 0.000 0.000) 0.867 9.715 ( -0.475 0.000 0.000) 0.475 9.744 ( -1.821 0.000 0.000) 1.821 9.914 ( 0.533 0.000 0.000) 0.533 9.931 ( 1.591 0.000 0.000) 1.591 9.939 ( 0.913 0.000 0.000) 0.913 9.962 ( -0.129 0.000 0.000) 0.129 9.982 ( 1.110 0.000 0.000) 1.110 10.031 ( -1.970 0.000 0.000) 1.970 10.039 ( -1.126 0.000 0.000) 1.126 10.058 ( -0.388 0.000 0.000) 0.388 10.451 ( 1.170 0.000 0.000) 1.170 10.469 ( 1.898 0.000 0.000) 1.898 10.475 ( 2.628 0.000 0.000) 2.628 10.519 ( 0.195 0.000 0.000) 0.195 10.567 ( 1.690 0.000 0.000) 1.690 10.577 ( 1.039 0.000 0.000) 1.039 10.583 ( 3.226 0.000 0.000) 3.226 10.630 ( 3.761 0.000 0.000) 3.761 10.955 ( -4.944 0.000 0.000) 4.944 10.981 ( -4.519 0.000 0.000) 4.519 11.013 ( -3.982 0.000 0.000) 3.982 11.023 ( -3.864 0.000 0.000) 3.864 11.055 ( 0.057 0.000 0.000) 0.057 11.075 ( -0.982 0.000 0.000) 0.982 11.095 ( 0.098 0.000 0.000) 0.098 11.097 ( -0.075 0.000 0.000) 0.075 11.137 ( -0.937 0.000 0.000) 0.937 11.173 ( -2.773 0.000 0.000) 2.773 11.189 ( 0.053 0.000 0.000) 0.053 11.200 ( -0.455 0.000 0.000) 0.455 11.243 ( 2.780 0.000 0.000) 2.780 11.271 ( 1.276 0.000 0.000) 1.276 11.309 ( 1.792 0.000 0.000) 1.792 11.318 ( 2.861 0.000 0.000) 2.861 11.329 ( 2.001 0.000 0.000) 2.001 11.376 ( -1.012 0.000 0.000) 1.012 11.398 ( 0.413 0.000 0.000) 0.413 11.400 ( 0.326 0.000 0.000) 0.326 14.130 ( 0.015 0.000 0.000) 0.015 14.131 ( -0.033 0.000 0.000) 0.033 14.132 ( 0.022 0.000 0.000) 0.022 14.133 ( 0.022 0.000 0.000) 0.022 ======================= Grid point 2 (3/11) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.451 ( -8.085 0.000 0.000) 8.085 0.451 ( 8.085 0.000 0.000) 8.085 0.498 ( -10.586 0.000 0.000) 10.586 0.498 ( 10.586 0.000 0.000) 10.586 0.567 ( -1.427 0.000 0.000) 1.427 0.567 ( 1.427 0.000 0.000) 1.427 0.626 ( -2.084 0.000 0.000) 2.084 0.626 ( 2.084 0.000 0.000) 2.084 0.688 ( -0.031 0.000 0.000) 0.031 0.688 ( 0.031 0.000 0.000) 0.031 0.720 ( -0.881 0.000 0.000) 0.881 0.720 ( 0.881 0.000 0.000) 0.881 0.773 ( -0.887 0.000 0.000) 0.887 0.773 ( 0.887 0.000 0.000) 0.887 0.835 ( -1.676 0.000 0.000) 1.676 0.835 ( 1.676 0.000 0.000) 1.676 0.844 ( -0.162 0.000 0.000) 0.162 0.844 ( 0.162 0.000 0.000) 0.162 0.881 ( -1.104 0.000 0.000) 1.104 0.881 ( 1.104 0.000 0.000) 1.104 0.937 ( -0.481 0.000 0.000) 0.481 0.937 ( 0.481 0.000 0.000) 0.481 0.957 ( -0.646 0.000 0.000) 0.646 0.957 ( 0.646 0.000 0.000) 0.646 1.023 ( -3.463 0.000 0.000) 3.463 1.023 ( 3.463 0.000 0.000) 3.463 1.030 ( -2.852 0.000 0.000) 2.852 1.030 ( 2.852 0.000 0.000) 2.852 1.060 ( -1.715 0.000 0.000) 1.715 1.060 ( 1.715 0.000 0.000) 1.715 1.086 ( -0.073 0.000 0.000) 0.073 1.086 ( 0.073 0.000 0.000) 0.073 1.089 ( -2.480 0.000 0.000) 2.480 1.089 ( 2.480 0.000 0.000) 2.480 1.125 ( -2.944 0.000 0.000) 2.944 1.125 ( 2.944 0.000 0.000) 2.944 1.161 ( -1.124 0.000 0.000) 1.124 1.161 ( 1.124 0.000 0.000) 1.124 1.191 ( -0.678 0.000 0.000) 0.678 1.191 ( 0.678 0.000 0.000) 0.678 1.213 ( -0.359 0.000 0.000) 0.359 1.213 ( 0.359 0.000 0.000) 0.359 1.221 ( -1.346 0.000 0.000) 1.346 1.221 ( 1.346 0.000 0.000) 1.346 1.259 ( -0.342 0.000 0.000) 0.342 1.259 ( 0.342 0.000 0.000) 0.342 1.307 ( -1.277 0.000 0.000) 1.277 1.307 ( 1.277 0.000 0.000) 1.277 1.333 ( -0.991 0.000 0.000) 0.991 1.333 ( 0.991 0.000 0.000) 0.991 1.358 ( -1.386 0.000 0.000) 1.386 1.358 ( 1.386 0.000 0.000) 1.386 1.400 ( -0.520 0.000 0.000) 0.520 1.400 ( 0.520 0.000 0.000) 0.520 1.410 ( -1.810 0.000 0.000) 1.810 1.410 ( 1.810 0.000 0.000) 1.810 1.445 ( -0.844 0.000 0.000) 0.844 1.445 ( 0.844 0.000 0.000) 0.844 1.449 ( -0.173 0.000 0.000) 0.173 1.449 ( 0.173 0.000 0.000) 0.173 1.478 ( -0.442 0.000 0.000) 0.442 1.478 ( 0.442 0.000 0.000) 0.442 1.510 ( -0.030 0.000 0.000) 0.030 1.510 ( 0.030 0.000 0.000) 0.030 1.532 ( -0.201 0.000 0.000) 0.201 1.532 ( 0.201 0.000 0.000) 0.201 1.542 ( -1.290 0.000 0.000) 1.290 1.542 ( 1.290 0.000 0.000) 1.290 1.580 ( -0.202 0.000 0.000) 0.202 1.580 ( 0.202 0.000 0.000) 0.202 1.632 ( -1.104 0.000 0.000) 1.104 1.632 ( 1.104 0.000 0.000) 1.104 1.640 ( -0.109 0.000 0.000) 0.109 1.640 ( 0.109 0.000 0.000) 0.109 1.669 ( -0.491 0.000 0.000) 0.491 1.669 ( 0.491 0.000 0.000) 0.491 1.676 ( -1.053 0.000 0.000) 1.053 1.676 ( 1.053 0.000 0.000) 1.053 1.704 ( -1.697 0.000 0.000) 1.697 1.704 ( 1.697 0.000 0.000) 1.697 1.751 ( -0.943 0.000 0.000) 0.943 1.751 ( 0.943 0.000 0.000) 0.943 1.762 ( -0.029 0.000 0.000) 0.029 1.762 ( 0.029 0.000 0.000) 0.029 1.792 ( -0.162 0.000 0.000) 0.162 1.792 ( 0.162 0.000 0.000) 0.162 1.815 ( -0.262 0.000 0.000) 0.262 1.815 ( 0.262 0.000 0.000) 0.262 1.844 ( -0.106 0.000 0.000) 0.106 1.844 ( 0.106 0.000 0.000) 0.106 1.880 ( -2.492 0.000 0.000) 2.492 1.880 ( 2.492 0.000 0.000) 2.492 1.934 ( -0.161 0.000 0.000) 0.161 1.934 ( 0.161 0.000 0.000) 0.161 1.971 ( -0.353 0.000 0.000) 0.353 1.971 ( 0.353 0.000 0.000) 0.353 2.023 ( -1.610 0.000 0.000) 1.610 2.023 ( 1.610 0.000 0.000) 1.610 2.052 ( -1.044 0.000 0.000) 1.044 2.052 ( 1.044 0.000 0.000) 1.044 2.068 ( -2.981 0.000 0.000) 2.981 2.068 ( 2.981 0.000 0.000) 2.981 2.108 ( -0.915 0.000 0.000) 0.915 2.108 ( 0.915 0.000 0.000) 0.915 2.137 ( -0.328 0.000 0.000) 0.328 2.137 ( 0.328 0.000 0.000) 0.328 2.180 ( -1.743 0.000 0.000) 1.743 2.180 ( 1.743 0.000 0.000) 1.743 2.210 ( -1.812 0.000 0.000) 1.812 2.210 ( 1.812 0.000 0.000) 1.812 2.215 ( -1.021 0.000 0.000) 1.021 2.215 ( 1.021 0.000 0.000) 1.021 2.249 ( -3.688 0.000 0.000) 3.688 2.249 ( 3.688 0.000 0.000) 3.688 2.308 ( -2.739 0.000 0.000) 2.739 2.308 ( 2.739 0.000 0.000) 2.739 2.339 ( -0.175 0.000 0.000) 0.175 2.339 ( 0.175 0.000 0.000) 0.175 2.381 ( -3.526 0.000 0.000) 3.526 2.381 ( 3.526 0.000 0.000) 3.526 2.577 ( -5.259 0.000 0.000) 5.259 2.577 ( 5.259 0.000 0.000) 5.259 2.667 ( -1.030 0.000 0.000) 1.030 2.667 ( 1.030 0.000 0.000) 1.030 2.675 ( -0.503 0.000 0.000) 0.503 2.675 ( 0.503 0.000 0.000) 0.503 2.715 ( -0.102 0.000 0.000) 0.102 2.715 ( 0.102 0.000 0.000) 0.102 2.761 ( -0.444 0.000 0.000) 0.444 2.761 ( 0.444 0.000 0.000) 0.444 2.781 ( -0.880 0.000 0.000) 0.880 2.781 ( 0.880 0.000 0.000) 0.880 2.866 ( -0.547 0.000 0.000) 0.547 2.866 ( 0.547 0.000 0.000) 0.547 3.011 ( -0.545 0.000 0.000) 0.545 3.011 ( 0.545 0.000 0.000) 0.545 3.067 ( -1.255 0.000 0.000) 1.255 3.067 ( 1.255 0.000 0.000) 1.255 3.110 ( -0.084 0.000 0.000) 0.084 3.110 ( 0.084 0.000 0.000) 0.084 3.138 ( -0.728 0.000 0.000) 0.728 3.138 ( 0.728 0.000 0.000) 0.728 3.199 ( -0.618 0.000 0.000) 0.618 3.199 ( 0.618 0.000 0.000) 0.618 3.255 ( -1.141 0.000 0.000) 1.141 3.255 ( 1.141 0.000 0.000) 1.141 3.376 ( -1.398 0.000 0.000) 1.398 3.376 ( 1.398 0.000 0.000) 1.398 3.453 ( -1.532 0.000 0.000) 1.532 3.453 ( 1.532 0.000 0.000) 1.532 3.638 ( -1.437 0.000 0.000) 1.437 3.638 ( 1.437 0.000 0.000) 1.437 3.927 ( -1.319 0.000 0.000) 1.319 3.927 ( 1.319 0.000 0.000) 1.319 4.055 ( -0.271 0.000 0.000) 0.271 4.055 ( 0.271 0.000 0.000) 0.271 4.062 ( -0.601 0.000 0.000) 0.601 4.062 ( 0.601 0.000 0.000) 0.601 4.109 ( -5.458 0.000 0.000) 5.458 4.109 ( 5.458 0.000 0.000) 5.458 4.125 ( -3.749 0.000 0.000) 3.749 4.125 ( 3.749 0.000 0.000) 3.749 4.185 ( -2.905 0.000 0.000) 2.905 4.185 ( 2.905 0.000 0.000) 2.905 4.753 ( -0.757 0.000 0.000) 0.757 4.753 ( 0.757 0.000 0.000) 0.757 4.800 ( -1.259 0.000 0.000) 1.259 4.800 ( 1.259 0.000 0.000) 1.259 6.794 ( -0.005 0.000 0.000) 0.005 6.794 ( 0.005 0.000 0.000) 0.005 6.835 ( -1.693 0.000 0.000) 1.693 6.835 ( 1.693 0.000 0.000) 1.693 9.699 ( -0.130 0.000 0.000) 0.130 9.699 ( 0.130 0.000 0.000) 0.130 9.716 ( -0.751 0.000 0.000) 0.751 9.716 ( 0.751 0.000 0.000) 0.751 9.933 ( -1.165 0.000 0.000) 1.165 9.933 ( 1.165 0.000 0.000) 1.165 9.955 ( -0.655 0.000 0.000) 0.655 9.955 ( 0.655 0.000 0.000) 0.655 10.000 ( -0.909 0.000 0.000) 0.909 10.000 ( 0.909 0.000 0.000) 0.909 10.043 ( -1.040 0.000 0.000) 1.040 10.043 ( 1.040 0.000 0.000) 1.040 10.476 ( -0.983 0.000 0.000) 0.983 10.476 ( 0.983 0.000 0.000) 0.983 10.519 ( -1.201 0.000 0.000) 1.201 10.519 ( 1.201 0.000 0.000) 1.201 10.585 ( -0.835 0.000 0.000) 0.835 10.585 ( 0.835 0.000 0.000) 0.835 10.663 ( -1.948 0.000 0.000) 1.948 10.663 ( 1.948 0.000 0.000) 1.948 10.909 ( -1.469 0.000 0.000) 1.469 10.909 ( 1.469 0.000 0.000) 1.469 10.963 ( -0.426 0.000 0.000) 0.426 10.963 ( 0.426 0.000 0.000) 0.426 11.058 ( -0.467 0.000 0.000) 0.467 11.058 ( 0.467 0.000 0.000) 0.467 11.095 ( -0.049 0.000 0.000) 0.049 11.095 ( 0.049 0.000 0.000) 0.049 11.135 ( -0.960 0.000 0.000) 0.960 11.135 ( 0.960 0.000 0.000) 0.960 11.193 ( -0.318 0.000 0.000) 0.318 11.193 ( 0.318 0.000 0.000) 0.318 11.280 ( -0.699 0.000 0.000) 0.699 11.280 ( 0.699 0.000 0.000) 0.699 11.345 ( -0.939 0.000 0.000) 0.939 11.345 ( 0.939 0.000 0.000) 0.939 11.351 ( -0.740 0.000 0.000) 0.740 11.351 ( 0.740 0.000 0.000) 0.740 11.403 ( -0.014 0.000 0.000) 0.014 11.403 ( 0.014 0.000 0.000) 0.014 14.131 ( -0.028 0.000 0.000) 0.028 14.131 ( 0.028 0.000 0.000) 0.028 14.133 ( -0.006 0.000 0.000) 0.006 14.133 ( 0.006 0.000 0.000) 0.006 ======================= Grid point 6 (4/11) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.303 ( 7.513 5.290 0.000) 9.189 0.355 ( 8.375 7.643 0.000) 11.338 0.563 ( -5.032 -2.032 0.000) 5.427 0.591 ( -2.318 -4.524 0.000) 5.083 0.597 ( -3.416 -2.267 0.000) 4.099 0.635 ( 1.881 -2.690 0.000) 3.282 0.651 ( -1.887 -2.677 0.000) 3.275 0.658 ( -1.532 -3.010 0.000) 3.377 0.685 ( -1.354 -2.661 0.000) 2.986 0.701 ( 0.054 1.197 0.000) 1.198 0.712 ( 1.756 0.806 0.000) 1.932 0.735 ( -1.881 2.643 0.000) 3.244 0.764 ( -1.655 -1.271 0.000) 2.087 0.781 ( -4.673 1.769 0.000) 4.997 0.794 ( -0.734 0.176 0.000) 0.755 0.833 ( 1.026 3.231 0.000) 3.390 0.837 ( 1.426 -0.199 0.000) 1.440 0.842 ( -1.694 -1.647 0.000) 2.363 0.859 ( 3.158 0.815 0.000) 3.261 0.876 ( 1.106 -1.936 0.000) 2.229 0.884 ( -0.353 0.359 0.000) 0.503 0.903 ( 0.941 1.966 0.000) 2.179 0.938 ( -1.127 0.053 0.000) 1.128 0.949 ( -1.863 -1.177 0.000) 2.204 0.972 ( 0.653 -0.818 0.000) 1.047 0.993 ( 1.299 -2.163 0.000) 2.523 1.005 ( -1.441 -0.186 0.000) 1.453 1.027 ( -0.203 0.365 0.000) 0.418 1.032 ( 2.021 -0.353 0.000) 2.051 1.061 ( -0.105 0.691 0.000) 0.699 1.067 ( 0.258 0.147 0.000) 0.297 1.085 ( -0.277 -0.005 0.000) 0.278 1.109 ( 0.305 0.501 0.000) 0.586 1.116 ( 0.031 1.040 0.000) 1.041 1.133 ( 0.497 1.733 0.000) 1.802 1.141 ( 1.511 -0.167 0.000) 1.520 1.159 ( -0.228 -0.141 0.000) 0.268 1.162 ( 0.096 -0.576 0.000) 0.584 1.190 ( -1.027 -1.454 0.000) 1.780 1.202 ( 0.923 1.114 0.000) 1.447 1.207 ( -1.236 -0.987 0.000) 1.582 1.223 ( 0.270 1.502 0.000) 1.526 1.236 ( -0.253 -0.092 0.000) 0.269 1.250 ( 0.131 1.280 0.000) 1.287 1.258 ( 1.051 1.463 0.000) 1.801 1.267 ( 0.113 -0.591 0.000) 0.601 1.278 ( 0.480 -1.947 0.000) 2.005 1.295 ( -1.415 -1.100 0.000) 1.792 1.309 ( -0.981 0.820 0.000) 1.279 1.344 ( 0.294 0.969 0.000) 1.012 1.356 ( -0.794 -1.224 0.000) 1.459 1.384 ( -0.204 1.696 0.000) 1.708 1.392 ( 0.016 0.609 0.000) 0.609 1.402 ( 1.505 -0.054 0.000) 1.506 1.414 ( -0.563 -0.243 0.000) 0.613 1.424 ( 0.831 -0.175 0.000) 0.849 1.436 ( 2.082 -0.705 0.000) 2.198 1.437 ( 0.081 0.667 0.000) 0.672 1.459 ( 0.195 1.472 0.000) 1.485 1.470 ( 0.764 0.349 0.000) 0.840 1.472 ( -0.187 1.213 0.000) 1.228 1.477 ( 0.756 0.456 0.000) 0.883 1.501 ( 0.552 -0.274 0.000) 0.617 1.507 ( -0.351 -0.279 0.000) 0.448 1.519 ( 0.712 0.279 0.000) 0.764 1.540 ( 0.338 -0.471 0.000) 0.580 1.543 ( -0.366 0.954 0.000) 1.022 1.582 ( -0.341 -1.381 0.000) 1.422 1.592 ( -0.413 -2.785 0.000) 2.815 1.613 ( 0.122 -1.832 0.000) 1.836 1.621 ( -0.138 0.112 0.000) 0.178 1.621 ( -0.641 -0.562 0.000) 0.853 1.637 ( -0.694 -0.373 0.000) 0.788 1.664 ( 0.390 0.821 0.000) 0.909 1.666 ( -0.773 1.746 0.000) 1.910 1.672 ( -1.013 0.130 0.000) 1.021 1.681 ( 0.471 -0.062 0.000) 0.475 1.683 ( -1.044 -0.203 0.000) 1.064 1.708 ( -0.373 1.177 0.000) 1.235 1.719 ( -0.575 -0.415 0.000) 0.709 1.749 ( -0.465 -1.240 0.000) 1.325 1.757 ( -1.194 -0.625 0.000) 1.348 1.758 ( 0.950 0.128 0.000) 0.958 1.777 ( 0.942 -0.788 0.000) 1.228 1.794 ( 0.158 0.434 0.000) 0.462 1.807 ( -0.385 0.898 0.000) 0.977 1.813 ( -0.015 0.747 0.000) 0.747 1.821 ( 0.720 1.041 0.000) 1.265 1.825 ( 0.301 -0.633 0.000) 0.701 1.839 ( 0.326 0.179 0.000) 0.372 1.851 ( 1.196 0.172 0.000) 1.209 1.911 ( -1.188 -1.011 0.000) 1.560 1.940 ( -0.050 -0.937 0.000) 0.938 1.950 ( 0.425 -0.756 0.000) 0.867 1.955 ( 1.050 0.175 0.000) 1.065 1.976 ( -0.631 0.176 0.000) 0.655 1.980 ( -0.634 1.445 0.000) 1.578 2.009 ( -0.794 -1.084 0.000) 1.343 2.032 ( 0.414 -0.282 0.000) 0.501 2.052 ( -0.885 -2.054 0.000) 2.236 2.074 ( -0.621 0.779 0.000) 0.996 2.079 ( 0.289 0.268 0.000) 0.394 2.091 ( -0.699 0.290 0.000) 0.757 2.119 ( 0.295 1.078 0.000) 1.118 2.132 ( 0.613 0.381 0.000) 0.722 2.143 ( -0.618 0.012 0.000) 0.618 2.161 ( 0.919 0.505 0.000) 1.049 2.179 ( -0.296 -0.898 0.000) 0.945 2.187 ( 1.082 0.707 0.000) 1.293 2.205 ( -0.710 0.014 0.000) 0.710 2.212 ( 2.143 2.174 0.000) 3.053 2.241 ( -0.235 1.624 0.000) 1.641 2.249 ( 1.379 -1.089 0.000) 1.757 2.273 ( 0.104 0.175 0.000) 0.203 2.287 ( 1.417 0.395 0.000) 1.471 2.301 ( -0.701 1.391 0.000) 1.558 2.315 ( 0.067 0.352 0.000) 0.359 2.353 ( -0.637 -0.983 0.000) 1.171 2.379 ( 0.255 -1.019 0.000) 1.050 2.435 ( -1.457 -2.138 0.000) 2.587 2.517 ( 2.904 3.088 0.000) 4.239 2.646 ( -1.135 -0.427 0.000) 1.213 2.666 ( -0.057 -1.184 0.000) 1.185 2.680 ( -0.426 0.207 0.000) 0.474 2.684 ( -0.546 -0.888 0.000) 1.042 2.694 ( -0.676 -0.408 0.000) 0.790 2.700 ( 0.377 -0.275 0.000) 0.467 2.731 ( -0.603 -0.009 0.000) 0.603 2.762 ( -1.715 -1.211 0.000) 2.099 2.769 ( 0.562 1.504 0.000) 1.605 2.788 ( 1.090 -1.233 0.000) 1.645 2.802 ( 0.634 0.643 0.000) 0.903 2.869 ( -0.269 0.012 0.000) 0.269 2.874 ( -2.639 0.259 0.000) 2.652 2.898 ( 0.000 -0.874 0.000) 0.874 2.979 ( 1.482 0.620 0.000) 1.606 3.074 ( -0.598 -0.432 0.000) 0.738 3.104 ( 0.473 0.198 0.000) 0.513 3.107 ( -0.018 -0.304 0.000) 0.305 3.110 ( 0.121 0.115 0.000) 0.167 3.144 ( -0.242 -0.329 0.000) 0.408 3.167 ( -0.690 -0.746 0.000) 1.017 3.172 ( 0.202 0.185 0.000) 0.275 3.206 ( -0.785 -0.842 0.000) 1.151 3.236 ( 0.325 0.252 0.000) 0.412 3.273 ( -1.058 -1.113 0.000) 1.536 3.346 ( -1.351 -0.762 0.000) 1.551 3.383 ( -2.719 -1.371 0.000) 3.045 3.467 ( -1.608 -3.089 0.000) 3.483 3.541 ( -3.560 2.222 0.000) 4.196 3.565 ( 1.099 -4.922 0.000) 5.043 3.649 ( -1.413 -1.706 0.000) 2.216 3.908 ( 6.038 5.216 0.000) 7.979 3.941 ( 4.137 8.549 0.000) 9.497 3.976 ( 6.378 3.460 0.000) 7.257 4.050 ( 0.297 0.285 0.000) 0.411 4.052 ( 0.333 0.398 0.000) 0.519 4.076 ( -0.083 -0.493 0.000) 0.500 4.088 ( -0.311 -0.462 0.000) 0.558 4.095 ( -0.332 -0.099 0.000) 0.347 4.104 ( -0.518 0.036 0.000) 0.520 4.147 ( 1.153 0.990 0.000) 1.519 4.219 ( -2.065 -2.140 0.000) 2.974 4.239 ( -2.895 -2.950 0.000) 4.133 4.745 ( 0.702 0.708 0.000) 0.997 4.770 ( 0.089 0.070 0.000) 0.113 4.777 ( 0.162 0.193 0.000) 0.252 4.815 ( -0.898 -0.909 0.000) 1.278 6.795 ( -0.036 -0.030 0.000) 0.047 6.802 ( 0.206 0.126 0.000) 0.241 6.805 ( 0.197 0.269 0.000) 0.334 6.855 ( -1.257 -1.255 0.000) 1.776 9.697 ( -0.702 -0.721 0.000) 1.007 9.704 ( -0.596 -0.702 0.000) 0.921 9.709 ( -0.676 -0.548 0.000) 0.870 9.728 ( -1.264 -1.238 0.000) 1.769 9.901 ( -0.386 -0.425 0.000) 0.574 9.912 ( -0.833 -0.110 0.000) 0.840 9.949 ( -0.677 -1.427 0.000) 1.579 9.972 ( 0.581 -1.472 0.000) 1.583 10.002 ( 0.843 2.231 0.000) 2.385 10.013 ( 0.175 1.755 0.000) 1.764 10.052 ( 1.001 -0.391 0.000) 1.075 10.062 ( -0.077 0.469 0.000) 0.475 10.474 ( 1.704 1.736 0.000) 2.432 10.492 ( 2.265 1.900 0.000) 2.956 10.500 ( 1.819 2.211 0.000) 2.864 10.551 ( 2.220 0.865 0.000) 2.383 10.578 ( -0.297 1.352 0.000) 1.384 10.583 ( 1.091 2.632 0.000) 2.849 10.602 ( 2.584 0.501 0.000) 2.632 10.655 ( 2.112 2.257 0.000) 3.091 10.899 ( -3.269 -3.251 0.000) 4.610 10.974 ( -3.515 -1.779 0.000) 3.940 10.980 ( -1.777 -3.938 0.000) 4.320 11.014 ( -3.576 -1.282 0.000) 3.799 11.022 ( -0.561 -3.109 0.000) 3.159 11.032 ( -1.304 -1.439 0.000) 1.942 11.088 ( -0.854 0.295 0.000) 0.904 11.091 ( -0.771 -0.049 0.000) 0.773 11.135 ( -0.074 -0.965 0.000) 0.968 11.154 ( -1.475 -1.419 0.000) 2.047 11.165 ( -0.394 -0.935 0.000) 1.015 11.201 ( -1.316 -1.095 0.000) 1.712 11.269 ( 1.695 1.658 0.000) 2.371 11.278 ( 1.036 1.447 0.000) 1.779 11.329 ( 0.930 1.277 0.000) 1.579 11.335 ( 1.571 0.803 0.000) 1.765 11.356 ( 1.835 1.669 0.000) 2.480 11.382 ( -0.477 0.149 0.000) 0.499 11.391 ( 0.913 0.576 0.000) 1.079 11.413 ( 0.518 0.539 0.000) 0.748 14.130 ( 0.017 0.017 0.000) 0.024 14.131 ( -0.012 -0.013 0.000) 0.018 14.132 ( 0.012 0.012 0.000) 0.017 14.133 ( 0.009 0.009 0.000) 0.013 ======================= Grid point 7 (5/11) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.449 ( -4.173 -0.656 0.000) 4.224 0.449 ( 4.173 -0.656 0.000) 4.224 0.525 ( -4.788 0.820 0.000) 4.857 0.525 ( 4.788 0.820 0.000) 4.857 0.579 ( -4.029 0.057 0.000) 4.029 0.579 ( 4.029 0.057 0.000) 4.029 0.624 ( -3.072 -1.139 0.000) 3.276 0.624 ( 3.072 -1.139 0.000) 3.276 0.654 ( -0.748 -4.496 0.000) 4.558 0.654 ( 0.748 -4.496 0.000) 4.558 0.691 ( -1.904 -2.042 0.000) 2.792 0.691 ( 1.904 -2.042 0.000) 2.792 0.747 ( -0.872 0.133 0.000) 0.882 0.747 ( 0.872 0.133 0.000) 0.882 0.816 ( -1.064 -0.579 0.000) 1.212 0.816 ( 1.064 -0.579 0.000) 1.212 0.848 ( -1.009 0.170 0.000) 1.023 0.848 ( 1.009 0.170 0.000) 1.023 0.893 ( -1.279 1.407 0.000) 1.901 0.893 ( 1.279 1.407 0.000) 1.901 0.908 ( -2.245 0.651 0.000) 2.337 0.908 ( 2.245 0.651 0.000) 2.337 0.973 ( -1.418 -1.077 0.000) 1.781 0.973 ( 1.418 -1.077 0.000) 1.781 0.990 ( -3.528 -2.058 0.000) 4.084 0.990 ( 3.528 -2.058 0.000) 4.084 1.016 ( -0.854 -1.546 0.000) 1.766 1.016 ( 0.854 -1.546 0.000) 1.766 1.058 ( -2.260 0.191 0.000) 2.269 1.058 ( 2.260 0.191 0.000) 2.269 1.074 ( -2.417 -0.661 0.000) 2.505 1.074 ( 2.417 -0.661 0.000) 2.505 1.117 ( -1.119 0.255 0.000) 1.148 1.117 ( 1.119 0.255 0.000) 1.148 1.130 ( -1.188 0.484 0.000) 1.282 1.130 ( 1.188 0.484 0.000) 1.282 1.157 ( -1.139 -0.499 0.000) 1.243 1.157 ( 1.139 -0.499 0.000) 1.243 1.196 ( -0.387 1.233 0.000) 1.293 1.196 ( 0.387 1.233 0.000) 1.293 1.221 ( -2.203 0.059 0.000) 2.204 1.221 ( 2.203 0.059 0.000) 2.204 1.239 ( -1.665 1.254 0.000) 2.085 1.239 ( 1.665 1.254 0.000) 2.085 1.264 ( -1.925 1.832 0.000) 2.657 1.264 ( 1.925 1.832 0.000) 2.657 1.286 ( -0.258 -0.670 0.000) 0.718 1.286 ( 0.258 -0.670 0.000) 0.718 1.327 ( -0.530 0.447 0.000) 0.693 1.327 ( 0.530 0.447 0.000) 0.693 1.372 ( -1.024 2.069 0.000) 2.309 1.372 ( 1.024 2.069 0.000) 2.309 1.394 ( -0.161 -0.201 0.000) 0.258 1.394 ( 0.161 -0.201 0.000) 0.258 1.434 ( -1.867 -0.438 0.000) 1.917 1.434 ( 1.867 -0.438 0.000) 1.917 1.443 ( -0.942 -0.136 0.000) 0.951 1.443 ( 0.942 -0.136 0.000) 0.951 1.461 ( -0.571 0.299 0.000) 0.644 1.461 ( 0.571 0.299 0.000) 0.644 1.485 ( -0.576 1.056 0.000) 1.202 1.485 ( 0.576 1.056 0.000) 1.202 1.503 ( -0.776 0.375 0.000) 0.862 1.503 ( 0.776 0.375 0.000) 0.862 1.537 ( -1.054 -0.357 0.000) 1.112 1.537 ( 1.054 -0.357 0.000) 1.112 1.563 ( -0.418 1.106 0.000) 1.183 1.563 ( 0.418 1.106 0.000) 1.183 1.607 ( -0.217 -1.497 0.000) 1.513 1.607 ( 0.217 -1.497 0.000) 1.513 1.614 ( -0.284 0.703 0.000) 0.758 1.614 ( 0.284 0.703 0.000) 0.758 1.639 ( -1.708 -0.866 0.000) 1.915 1.639 ( 1.708 -0.866 0.000) 1.915 1.652 ( -0.894 1.332 0.000) 1.604 1.652 ( 0.894 1.332 0.000) 1.604 1.680 ( -1.369 -0.175 0.000) 1.380 1.680 ( 1.369 -0.175 0.000) 1.380 1.714 ( -1.904 0.955 0.000) 2.130 1.714 ( 1.904 0.955 0.000) 2.130 1.728 ( -1.100 -2.252 0.000) 2.506 1.728 ( 1.100 -2.252 0.000) 2.506 1.782 ( -0.301 -0.128 0.000) 0.328 1.782 ( 0.301 -0.128 0.000) 0.328 1.798 ( -0.606 0.448 0.000) 0.754 1.798 ( 0.606 0.448 0.000) 0.754 1.811 ( -0.445 1.139 0.000) 1.223 1.811 ( 0.445 1.139 0.000) 1.223 1.846 ( -0.659 -0.097 0.000) 0.666 1.846 ( 0.659 -0.097 0.000) 0.666 1.887 ( -2.064 0.392 0.000) 2.101 1.887 ( 2.064 0.392 0.000) 2.101 1.940 ( -1.514 -0.334 0.000) 1.550 1.940 ( 1.514 -0.334 0.000) 1.550 1.960 ( -0.879 -0.647 0.000) 1.091 1.960 ( 0.879 -0.647 0.000) 1.091 1.999 ( -2.012 -2.487 0.000) 3.199 1.999 ( 2.012 -2.487 0.000) 3.199 2.052 ( -0.760 0.738 0.000) 1.059 2.052 ( 0.760 0.738 0.000) 1.059 2.057 ( -0.493 0.246 0.000) 0.551 2.057 ( 0.493 0.246 0.000) 0.551 2.111 ( -1.450 0.542 0.000) 1.548 2.111 ( 1.450 0.542 0.000) 1.548 2.136 ( -1.852 -0.700 0.000) 1.980 2.136 ( 1.852 -0.700 0.000) 1.980 2.173 ( -0.940 -1.116 0.000) 1.460 2.173 ( 0.940 -1.116 0.000) 1.460 2.210 ( -1.895 0.002 0.000) 1.895 2.210 ( 1.895 0.002 0.000) 1.895 2.230 ( -1.910 0.363 0.000) 1.944 2.230 ( 1.910 0.363 0.000) 1.944 2.256 ( -1.013 3.071 0.000) 3.234 2.256 ( 1.013 3.071 0.000) 3.234 2.295 ( -1.822 -0.309 0.000) 1.848 2.295 ( 1.822 -0.309 0.000) 1.848 2.345 ( -0.752 -1.155 0.000) 1.378 2.345 ( 0.752 -1.155 0.000) 1.378 2.396 ( -1.779 0.433 0.000) 1.831 2.396 ( 1.779 0.433 0.000) 1.831 2.599 ( -4.165 1.339 0.000) 4.375 2.599 ( 4.165 1.339 0.000) 4.375 2.664 ( -0.515 0.243 0.000) 0.570 2.664 ( 0.515 0.243 0.000) 0.570 2.688 ( -1.782 1.092 0.000) 2.090 2.688 ( 1.782 1.092 0.000) 2.090 2.708 ( -0.865 0.070 0.000) 0.868 2.708 ( 0.865 0.070 0.000) 0.868 2.745 ( -1.091 -0.546 0.000) 1.220 2.745 ( 1.091 -0.546 0.000) 1.220 2.808 ( -0.592 1.247 0.000) 1.380 2.808 ( 0.592 1.247 0.000) 1.380 2.859 ( -0.496 -0.419 0.000) 0.650 2.859 ( 0.496 -0.419 0.000) 0.650 2.956 ( -3.663 -4.718 0.000) 5.973 2.956 ( 3.663 -4.718 0.000) 5.973 3.090 ( -1.960 1.597 0.000) 2.528 3.090 ( 1.960 1.597 0.000) 2.528 3.113 ( -0.116 0.163 0.000) 0.200 3.113 ( 0.116 0.163 0.000) 0.200 3.141 ( -0.757 0.234 0.000) 0.792 3.141 ( 0.757 0.234 0.000) 0.792 3.188 ( -1.042 -0.938 0.000) 1.402 3.188 ( 1.042 -0.938 0.000) 1.402 3.250 ( -1.003 -0.468 0.000) 1.107 3.250 ( 1.003 -0.468 0.000) 1.107 3.337 ( -1.166 -1.709 0.000) 2.069 3.337 ( 1.166 -1.709 0.000) 2.069 3.474 ( -2.313 1.706 0.000) 2.874 3.474 ( 2.313 1.706 0.000) 2.874 3.609 ( -2.377 -3.454 0.000) 4.193 3.609 ( 2.377 -3.454 0.000) 4.193 3.981 ( -0.610 4.881 0.000) 4.919 3.981 ( 0.610 4.881 0.000) 4.919 4.055 ( -0.473 0.128 0.000) 0.490 4.055 ( 0.473 0.128 0.000) 0.490 4.071 ( -0.566 0.632 0.000) 0.848 4.071 ( 0.566 0.632 0.000) 0.848 4.099 ( -0.271 -1.043 0.000) 1.078 4.099 ( 0.271 -1.043 0.000) 1.078 4.128 ( -6.081 0.318 0.000) 6.090 4.128 ( 6.081 0.318 0.000) 6.090 4.183 ( -2.080 -0.331 0.000) 2.106 4.183 ( 2.080 -0.331 0.000) 2.106 4.760 ( -0.729 0.662 0.000) 0.985 4.760 ( 0.729 0.662 0.000) 0.985 4.794 ( -1.120 -0.627 0.000) 1.284 4.794 ( 1.120 -0.627 0.000) 1.284 6.797 ( -0.241 0.348 0.000) 0.423 6.797 ( 0.241 0.348 0.000) 0.423 6.826 ( -1.428 -0.794 0.000) 1.634 6.826 ( 1.428 -0.794 0.000) 1.634 9.692 ( -0.358 -0.435 0.000) 0.563 9.692 ( 0.358 -0.435 0.000) 0.563 9.707 ( -0.632 -0.817 0.000) 1.033 9.707 ( 0.632 -0.817 0.000) 1.033 9.902 ( -0.332 -1.121 0.000) 1.169 9.902 ( 0.332 -1.121 0.000) 1.169 9.951 ( -0.994 -1.991 0.000) 2.225 9.951 ( 0.994 -1.991 0.000) 2.225 10.024 ( -0.515 2.669 0.000) 2.718 10.024 ( 0.515 2.669 0.000) 2.718 10.061 ( -0.060 0.881 0.000) 0.883 10.061 ( 0.060 0.881 0.000) 0.883 10.502 ( -0.784 2.288 0.000) 2.419 10.502 ( 0.784 2.288 0.000) 2.419 10.553 ( -2.081 2.312 0.000) 3.111 10.553 ( 2.081 2.312 0.000) 3.111 10.590 ( -1.211 0.818 0.000) 1.461 10.590 ( 1.211 0.818 0.000) 1.461 10.664 ( -2.226 -0.176 0.000) 2.233 10.664 ( 2.226 -0.176 0.000) 2.233 10.891 ( -3.126 -1.030 0.000) 3.292 10.891 ( 3.126 -1.030 0.000) 3.292 10.956 ( -0.732 -1.217 0.000) 1.420 10.956 ( 0.732 -1.217 0.000) 1.420 11.021 ( -0.218 -3.121 0.000) 3.128 11.021 ( 0.218 -3.121 0.000) 3.128 11.078 ( -0.187 -0.255 0.000) 0.316 11.078 ( 0.187 -0.255 0.000) 0.316 11.135 ( -0.314 -0.590 0.000) 0.668 11.135 ( 0.314 -0.590 0.000) 0.668 11.174 ( -1.045 -1.437 0.000) 1.777 11.174 ( 1.045 -1.437 0.000) 1.777 11.290 ( -0.220 0.938 0.000) 0.963 11.290 ( 0.220 0.938 0.000) 0.963 11.347 ( -0.667 -0.015 0.000) 0.667 11.347 ( 0.667 -0.015 0.000) 0.667 11.374 ( -0.336 1.557 0.000) 1.593 11.374 ( 0.336 1.557 0.000) 1.593 11.413 ( -0.673 0.752 0.000) 1.009 11.413 ( 0.673 0.752 0.000) 1.009 14.131 ( -0.022 0.012 0.000) 0.025 14.131 ( 0.022 0.012 0.000) 0.025 14.133 ( -0.008 0.001 0.000) 0.008 14.133 ( 0.008 0.001 0.000) 0.008 ======================= Grid point 12 (6/11) ======================= q-point: ( 0.25 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.417 ( -0.616 -5.083 0.000) 5.120 0.417 ( -0.616 5.083 0.000) 5.120 0.518 ( -0.821 -3.015 0.000) 3.125 0.518 ( -0.821 3.015 0.000) 3.125 0.553 ( 0.490 -4.176 0.000) 4.205 0.553 ( 0.490 4.176 0.000) 4.205 0.609 ( -1.173 -0.507 0.000) 1.278 0.609 ( -1.173 0.507 0.000) 1.278 0.685 ( -1.304 -0.707 0.000) 1.483 0.685 ( -1.304 0.707 0.000) 1.483 0.718 ( -1.839 -0.463 0.000) 1.896 0.718 ( -1.839 0.463 0.000) 1.896 0.777 ( -4.249 -1.470 0.000) 4.496 0.777 ( -4.249 1.470 0.000) 4.496 0.820 ( 3.071 -2.794 0.000) 4.152 0.820 ( 3.071 2.794 0.000) 4.152 0.855 ( -0.342 -0.337 0.000) 0.480 0.855 ( -0.342 0.337 0.000) 0.480 0.882 ( -1.371 -2.727 0.000) 3.052 0.882 ( -1.371 2.727 0.000) 3.052 0.911 ( 0.657 -1.021 0.000) 1.215 0.911 ( 0.657 1.021 0.000) 1.215 0.942 ( -2.852 -1.046 0.000) 3.037 0.942 ( -2.852 1.046 0.000) 3.037 0.979 ( 1.459 -2.093 0.000) 2.551 0.979 ( 1.459 2.093 0.000) 2.551 1.019 ( -0.550 -3.696 0.000) 3.737 1.019 ( -0.550 3.696 0.000) 3.737 1.055 ( -0.881 -1.143 0.000) 1.443 1.055 ( -0.881 1.143 0.000) 1.443 1.084 ( -0.402 -1.818 0.000) 1.862 1.084 ( -0.402 1.818 0.000) 1.862 1.124 ( 1.106 -0.324 0.000) 1.153 1.124 ( 1.106 0.324 0.000) 1.153 1.137 ( 0.109 -0.453 0.000) 0.466 1.137 ( 0.109 0.453 0.000) 0.466 1.173 ( -0.268 -0.922 0.000) 0.960 1.173 ( -0.268 0.922 0.000) 0.960 1.191 ( 0.424 -3.801 0.000) 3.825 1.191 ( 0.424 3.801 0.000) 3.825 1.215 ( 1.917 -0.342 0.000) 1.947 1.215 ( 1.917 0.342 0.000) 1.947 1.237 ( 0.981 -2.340 0.000) 2.537 1.237 ( 0.981 2.340 0.000) 2.537 1.266 ( -0.814 -1.240 0.000) 1.483 1.266 ( -0.814 1.240 0.000) 1.483 1.280 ( 0.003 -0.928 0.000) 0.928 1.280 ( 0.003 0.928 0.000) 0.928 1.330 ( 0.749 -2.202 0.000) 2.326 1.330 ( 0.749 2.202 0.000) 2.326 1.382 ( 0.834 -1.911 0.000) 2.085 1.382 ( 0.834 1.911 0.000) 2.085 1.393 ( 0.294 -0.534 0.000) 0.609 1.393 ( 0.294 0.534 0.000) 0.609 1.417 ( 0.874 -1.549 0.000) 1.779 1.417 ( 0.874 1.549 0.000) 1.779 1.443 ( -0.288 -0.736 0.000) 0.791 1.443 ( -0.288 0.736 0.000) 0.791 1.468 ( 0.742 -0.684 0.000) 1.009 1.468 ( 0.742 0.684 0.000) 1.009 1.493 ( 0.731 -1.349 0.000) 1.534 1.493 ( 0.731 1.349 0.000) 1.534 1.502 ( -0.597 -2.917 0.000) 2.978 1.502 ( -0.597 2.917 0.000) 2.978 1.529 ( -0.298 -0.697 0.000) 0.758 1.529 ( -0.298 0.697 0.000) 0.758 1.547 ( 1.181 -2.554 0.000) 2.813 1.547 ( 1.181 2.554 0.000) 2.813 1.573 ( 0.499 -0.993 0.000) 1.111 1.573 ( 0.499 0.993 0.000) 1.111 1.627 ( -1.703 -0.175 0.000) 1.712 1.627 ( -1.703 0.175 0.000) 1.712 1.645 ( 0.111 -2.561 0.000) 2.564 1.645 ( 0.111 2.561 0.000) 2.564 1.659 ( 0.792 -0.845 0.000) 1.158 1.659 ( 0.792 0.845 0.000) 1.158 1.695 ( -0.517 -1.382 0.000) 1.476 1.695 ( -0.517 1.382 0.000) 1.476 1.715 ( 0.280 -1.512 0.000) 1.538 1.715 ( 0.280 1.512 0.000) 1.538 1.741 ( -0.959 -0.731 0.000) 1.206 1.741 ( -0.959 0.731 0.000) 1.206 1.769 ( 0.613 -0.194 0.000) 0.643 1.769 ( 0.613 0.194 0.000) 0.643 1.794 ( 0.477 -0.864 0.000) 0.987 1.794 ( 0.477 0.864 0.000) 0.987 1.831 ( -0.843 -0.673 0.000) 1.079 1.831 ( -0.843 0.673 0.000) 1.079 1.833 ( 1.051 -0.121 0.000) 1.058 1.833 ( 1.051 0.121 0.000) 1.058 1.879 ( 0.295 -2.341 0.000) 2.360 1.879 ( 0.295 2.341 0.000) 2.360 1.927 ( -0.401 -0.508 0.000) 0.647 1.927 ( -0.401 0.508 0.000) 0.647 1.970 ( -0.448 -0.855 0.000) 0.965 1.970 ( -0.448 0.855 0.000) 0.965 2.004 ( -2.039 -0.983 0.000) 2.263 2.004 ( -2.039 0.983 0.000) 2.263 2.031 ( 0.590 -0.218 0.000) 0.629 2.031 ( 0.590 0.218 0.000) 0.629 2.088 ( -0.134 -0.752 0.000) 0.764 2.088 ( -0.134 0.752 0.000) 0.764 2.109 ( -0.095 -3.813 0.000) 3.814 2.109 ( -0.095 3.813 0.000) 3.814 2.139 ( 0.250 -0.858 0.000) 0.893 2.139 ( 0.250 0.858 0.000) 0.893 2.163 ( -0.982 -1.395 0.000) 1.706 2.163 ( -0.982 1.395 0.000) 1.706 2.202 ( 0.230 -0.931 0.000) 0.959 2.202 ( 0.230 0.931 0.000) 0.959 2.242 ( 1.962 -1.700 0.000) 2.596 2.242 ( 1.962 1.700 0.000) 2.596 2.261 ( -0.125 -1.478 0.000) 1.483 2.261 ( -0.125 1.478 0.000) 1.483 2.314 ( -0.931 -1.715 0.000) 1.951 2.314 ( -0.931 1.715 0.000) 1.951 2.330 ( 1.321 -2.738 0.000) 3.040 2.330 ( 1.321 2.738 0.000) 3.040 2.377 ( -0.324 -3.247 0.000) 3.263 2.377 ( -0.324 3.247 0.000) 3.263 2.597 ( 1.574 -4.240 0.000) 4.523 2.597 ( 1.574 4.240 0.000) 4.523 2.664 ( -0.275 -0.991 0.000) 1.028 2.664 ( -0.275 0.991 0.000) 1.028 2.685 ( 0.843 -0.399 0.000) 0.932 2.685 ( 0.843 0.399 0.000) 0.932 2.723 ( 0.952 -2.700 0.000) 2.862 2.723 ( 0.952 2.700 0.000) 2.862 2.740 ( -0.979 -1.044 0.000) 1.432 2.740 ( -0.979 1.044 0.000) 1.432 2.799 ( 1.092 -1.119 0.000) 1.564 2.799 ( 1.092 1.119 0.000) 1.564 2.873 ( 0.187 -0.332 0.000) 0.381 2.873 ( 0.187 0.332 0.000) 0.381 2.953 ( -5.178 -3.721 0.000) 6.376 2.953 ( -5.178 3.721 0.000) 6.376 3.087 ( 1.524 -1.377 0.000) 2.054 3.087 ( 1.524 1.377 0.000) 2.054 3.112 ( 0.227 -0.228 0.000) 0.322 3.112 ( 0.227 0.228 0.000) 0.322 3.138 ( 0.222 -0.656 0.000) 0.692 3.138 ( 0.222 0.656 0.000) 0.692 3.188 ( -0.781 -0.813 0.000) 1.128 3.188 ( -0.781 0.813 0.000) 1.128 3.249 ( -0.504 -1.073 0.000) 1.185 3.249 ( -0.504 1.073 0.000) 1.185 3.355 ( -2.081 -1.370 0.000) 2.491 3.355 ( -2.081 1.370 0.000) 2.491 3.466 ( 1.993 -2.892 0.000) 3.512 3.466 ( 1.993 2.892 0.000) 3.512 3.601 ( -3.250 -2.809 0.000) 4.296 3.601 ( -3.250 2.809 0.000) 4.296 3.989 ( 4.752 -1.905 0.000) 5.120 3.989 ( 4.752 1.905 0.000) 5.120 4.057 ( 0.174 -0.609 0.000) 0.633 4.057 ( 0.174 0.609 0.000) 0.633 4.068 ( 0.558 -0.696 0.000) 0.892 4.068 ( 0.558 0.696 0.000) 0.892 4.101 ( -0.784 -1.514 0.000) 1.705 4.101 ( -0.784 1.514 0.000) 1.705 4.127 ( 0.073 -5.759 0.000) 5.760 4.127 ( 0.073 5.759 0.000) 5.760 4.181 ( -0.335 -2.255 0.000) 2.280 4.181 ( -0.335 2.255 0.000) 2.280 4.760 ( 0.667 -0.729 0.000) 0.988 4.760 ( 0.667 0.729 0.000) 0.988 4.793 ( -0.632 -1.112 0.000) 1.280 4.793 ( -0.632 1.112 0.000) 1.280 6.797 ( 0.343 -0.225 0.000) 0.410 6.797 ( 0.343 0.225 0.000) 0.410 6.827 ( -0.789 -1.419 0.000) 1.623 6.827 ( -0.789 1.419 0.000) 1.623 9.691 ( -0.466 -0.290 0.000) 0.549 9.691 ( -0.466 0.290 0.000) 0.549 9.708 ( -0.784 -0.559 0.000) 0.963 9.708 ( -0.784 0.559 0.000) 0.963 9.908 ( -1.494 -0.809 0.000) 1.699 9.908 ( -1.494 0.809 0.000) 1.699 9.937 ( -0.974 -1.055 0.000) 1.436 9.937 ( -0.974 1.055 0.000) 1.436 10.040 ( 2.076 -1.086 0.000) 2.343 10.040 ( 2.076 1.086 0.000) 2.343 10.052 ( 0.827 -1.458 0.000) 1.676 10.052 ( 0.827 1.458 0.000) 1.676 10.504 ( 2.473 -0.952 0.000) 2.649 10.504 ( 2.473 0.952 0.000) 2.649 10.544 ( 1.601 -1.456 0.000) 2.164 10.544 ( 1.601 1.456 0.000) 2.164 10.600 ( 1.602 -0.805 0.000) 1.793 10.600 ( 1.602 0.805 0.000) 1.793 10.660 ( -0.427 -2.757 0.000) 2.790 10.660 ( -0.427 2.757 0.000) 2.790 10.892 ( -1.055 -3.165 0.000) 3.337 10.892 ( -1.055 3.165 0.000) 3.337 10.954 ( -1.346 -0.975 0.000) 1.662 10.954 ( -1.346 0.975 0.000) 1.662 11.020 ( -2.596 -0.307 0.000) 2.614 11.020 ( -2.596 0.307 0.000) 2.614 11.089 ( -0.975 -0.114 0.000) 0.981 11.089 ( -0.975 0.114 0.000) 0.981 11.126 ( -0.254 -0.701 0.000) 0.746 11.126 ( -0.254 0.701 0.000) 0.746 11.174 ( -1.390 -1.206 0.000) 1.841 11.174 ( -1.390 1.206 0.000) 1.841 11.293 ( 0.843 -0.365 0.000) 0.919 11.293 ( 0.843 0.365 0.000) 0.919 11.341 ( 0.249 -0.097 0.000) 0.268 11.341 ( 0.249 0.097 0.000) 0.268 11.377 ( 1.361 -0.677 0.000) 1.520 11.377 ( 1.361 0.677 0.000) 1.520 11.412 ( 0.738 -0.750 0.000) 1.052 11.412 ( 0.738 0.750 0.000) 1.052 14.131 ( 0.012 -0.022 0.000) 0.025 14.131 ( 0.012 0.022 0.000) 0.025 14.133 ( 0.001 -0.008 0.000) 0.008 14.133 ( 0.001 0.008 0.000) 0.008 ======================= Grid point 14 (7/11) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 15 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.442 ( -0.000 -0.000 0.000) 0.000 0.442 ( 0.000 0.000 0.000) 0.000 0.456 ( 0.000 0.000 0.000) 0.000 0.456 ( 0.000 0.000 0.000) 0.000 0.609 ( -3.487 -1.380 0.000) 3.750 0.609 ( -3.487 1.380 0.000) 3.750 0.609 ( 3.486 -1.380 0.000) 3.749 0.609 ( 3.486 1.380 0.000) 3.749 0.648 ( -0.000 0.000 0.000) 0.000 0.648 ( 0.000 0.000 0.000) 0.000 0.651 ( 0.000 -0.000 0.000) 0.000 0.651 ( 0.000 -0.000 0.000) 0.000 0.718 ( 0.000 0.000 0.000) 0.000 0.718 ( 0.000 0.000 0.000) 0.000 0.818 ( 0.000 0.000 0.000) 0.000 0.818 ( 0.000 0.000 0.000) 0.000 0.875 ( -0.000 -0.000 0.000) 0.000 0.875 ( 0.000 0.000 0.000) 0.000 0.875 ( -0.000 0.000 0.000) 0.000 0.875 ( 0.000 -0.000 0.000) 0.000 0.927 ( 0.000 -0.000 0.000) 0.000 0.927 ( 0.000 -0.000 0.000) 0.000 0.936 ( 0.000 0.000 0.000) 0.000 0.936 ( 0.000 0.000 0.000) 0.000 0.998 ( 0.000 0.000 0.000) 0.000 0.998 ( 0.000 0.000 0.000) 0.000 1.009 ( -0.000 0.000 0.000) 0.000 1.009 ( 0.000 0.000 0.000) 0.000 1.050 ( 0.000 -0.000 0.000) 0.000 1.050 ( 0.000 0.000 0.000) 0.000 1.055 ( 0.000 0.000 0.000) 0.000 1.055 ( -0.000 0.000 0.000) 0.000 1.123 ( 0.000 0.000 0.000) 0.000 1.123 ( 0.000 0.000 0.000) 0.000 1.134 ( 0.000 0.000 0.000) 0.000 1.134 ( 0.000 0.000 0.000) 0.000 1.189 ( -0.000 -0.000 0.000) 0.000 1.189 ( 0.000 -0.000 0.000) 0.000 1.192 ( -0.000 0.000 0.000) 0.000 1.192 ( 0.000 0.000 0.000) 0.000 1.244 ( -0.000 -0.000 0.000) 0.000 1.244 ( -0.000 0.000 0.000) 0.000 1.244 ( 0.000 -0.000 0.000) 0.000 1.244 ( 0.000 0.000 0.000) 0.000 1.262 ( -0.000 0.000 0.000) 0.000 1.262 ( 0.000 0.000 0.000) 0.000 1.294 ( 0.000 0.000 0.000) 0.000 1.294 ( 0.000 0.000 0.000) 0.000 1.360 ( 0.000 0.000 0.000) 0.000 1.360 ( 0.000 0.000 0.000) 0.000 1.368 ( 0.000 -0.000 0.000) 0.000 1.368 ( 0.000 -0.000 0.000) 0.000 1.411 ( 0.000 0.000 0.000) 0.000 1.411 ( 0.000 0.000 0.000) 0.000 1.434 ( 0.000 0.000 0.000) 0.000 1.434 ( 0.000 0.000 0.000) 0.000 1.436 ( -0.000 -0.000 0.000) 0.000 1.436 ( 0.000 -0.000 0.000) 0.000 1.463 ( 0.000 -0.000 0.000) 0.000 1.463 ( -0.000 0.000 0.000) 0.000 1.492 ( 0.000 0.000 0.000) 0.000 1.492 ( 0.000 0.000 0.000) 0.000 1.513 ( 0.000 -0.000 0.000) 0.000 1.513 ( 0.000 0.000 0.000) 0.000 1.523 ( -0.000 0.000 0.000) 0.000 1.523 ( 0.000 0.000 0.000) 0.000 1.584 ( -0.000 0.000 0.000) 0.000 1.584 ( 0.000 0.000 0.000) 0.000 1.586 ( -0.000 -0.000 0.000) 0.000 1.586 ( 0.000 -0.000 0.000) 0.000 1.600 ( 0.000 0.000 0.000) 0.000 1.600 ( 0.000 0.000 0.000) 0.000 1.629 ( -0.000 0.000 0.000) 0.000 1.629 ( 0.000 0.000 0.000) 0.000 1.669 ( -0.000 -0.000 0.000) 0.000 1.669 ( -0.000 0.000 0.000) 0.000 1.672 ( 0.000 0.000 0.000) 0.000 1.672 ( 0.000 0.000 0.000) 0.000 1.711 ( 0.000 0.000 0.000) 0.000 1.711 ( 0.000 0.000 0.000) 0.000 1.735 ( 0.000 0.000 0.000) 0.000 1.735 ( 0.000 0.000 0.000) 0.000 1.765 ( 0.000 -0.000 0.000) 0.000 1.765 ( 0.000 -0.000 0.000) 0.000 1.798 ( 0.000 0.000 0.000) 0.000 1.798 ( 0.000 0.000 0.000) 0.000 1.824 ( 0.000 0.000 0.000) 0.000 1.824 ( 0.000 0.000 0.000) 0.000 1.854 ( -0.000 -0.000 0.000) 0.000 1.854 ( 0.000 0.000 0.000) 0.000 1.880 ( 0.000 0.000 0.000) 0.000 1.880 ( 0.000 0.000 0.000) 0.000 1.938 ( 0.000 -0.000 0.000) 0.000 1.938 ( 0.000 -0.000 0.000) 0.000 1.943 ( -0.000 0.000 0.000) 0.000 1.943 ( 0.000 0.000 0.000) 0.000 1.982 ( 0.000 0.000 0.000) 0.000 1.982 ( 0.000 0.000 0.000) 0.000 2.060 ( -0.000 -0.000 0.000) 0.000 2.060 ( 0.000 0.000 0.000) 0.000 2.081 ( 0.000 -0.000 0.000) 0.000 2.081 ( 0.000 0.000 0.000) 0.000 2.097 ( -0.000 -0.000 0.000) 0.000 2.097 ( 0.000 0.000 0.000) 0.000 2.141 ( 0.000 0.000 0.000) 0.000 2.141 ( 0.000 0.000 0.000) 0.000 2.151 ( 0.000 0.000 0.000) 0.000 2.151 ( 0.000 0.000 0.000) 0.000 2.210 ( 0.000 0.000 0.000) 0.000 2.210 ( 0.000 0.000 0.000) 0.000 2.251 ( 0.000 0.000 0.000) 0.000 2.251 ( 0.000 0.000 0.000) 0.000 2.277 ( 0.000 0.000 0.000) 0.000 2.277 ( 0.000 0.000 0.000) 0.000 2.295 ( -0.000 0.000 0.000) 0.000 2.295 ( 0.000 0.000 0.000) 0.000 2.352 ( 0.000 0.000 0.000) 0.000 2.352 ( 0.000 0.000 0.000) 0.000 2.371 ( 0.000 -0.000 0.000) 0.000 2.371 ( 0.000 0.000 0.000) 0.000 2.615 ( 0.000 0.000 0.000) 0.000 2.615 ( 0.000 0.000 0.000) 0.000 2.660 ( 0.000 0.000 0.000) 0.000 2.660 ( 0.000 0.000 0.000) 0.000 2.706 ( -0.000 -0.000 0.000) 0.000 2.706 ( 0.000 0.000 0.000) 0.000 2.713 ( -0.000 0.000 0.000) 0.000 2.713 ( 0.000 0.000 0.000) 0.000 2.776 ( 0.000 0.000 0.000) 0.000 2.776 ( 0.000 0.000 0.000) 0.000 2.797 ( -0.000 -0.000 0.000) 0.000 2.797 ( 0.000 0.000 0.000) 0.000 2.868 ( 0.000 0.000 0.000) 0.000 2.868 ( -0.000 0.000 0.000) 0.000 2.876 ( 0.000 -0.000 0.000) 0.000 2.876 ( 0.000 -0.000 0.000) 0.000 3.108 ( -0.000 0.000 0.000) 0.000 3.108 ( 0.000 0.000 0.000) 0.000 3.113 ( -0.000 0.000 0.000) 0.000 3.113 ( 0.000 0.000 0.000) 0.000 3.151 ( 0.000 0.000 0.000) 0.000 3.151 ( 0.000 0.000 0.000) 0.000 3.173 ( 0.000 -0.000 0.000) 0.000 3.173 ( 0.000 0.000 0.000) 0.000 3.242 ( 0.000 0.000 0.000) 0.000 3.242 ( 0.000 0.000 0.000) 0.000 3.326 ( 0.000 0.000 0.000) 0.000 3.326 ( 0.000 0.000 0.000) 0.000 3.524 ( 0.000 -0.000 0.000) 0.000 3.524 ( 0.000 0.000 0.000) 0.000 3.531 ( 0.000 -0.000 0.000) 0.000 3.531 ( -0.000 0.000 0.000) 0.000 4.051 ( -0.000 0.000 0.000) 0.000 4.051 ( 0.000 0.000 0.000) 0.000 4.054 ( -0.000 -0.000 0.000) 0.000 4.054 ( 0.000 -0.000 0.000) 0.000 4.082 ( 0.000 0.000 0.000) 0.000 4.082 ( 0.000 0.000 0.000) 0.000 4.094 ( -0.000 0.000 0.000) 0.000 4.094 ( 0.000 0.000 0.000) 0.000 4.119 ( -0.000 -0.000 0.000) 0.000 4.119 ( 0.000 0.000 0.000) 0.000 4.176 ( 0.000 0.000 0.000) 0.000 4.176 ( 0.000 0.000 0.000) 0.000 4.773 ( 0.000 0.000 0.000) 0.000 4.773 ( 0.000 0.000 0.000) 0.000 4.781 ( 0.000 0.000 0.000) 0.000 4.781 ( 0.000 0.000 0.000) 0.000 6.806 ( 0.000 0.000 0.000) 0.000 6.806 ( 0.000 0.000 0.000) 0.000 6.811 ( 0.000 -0.000 0.000) 0.000 6.811 ( 0.000 0.000 0.000) 0.000 9.690 ( 0.000 0.000 0.000) 0.000 9.690 ( 0.000 0.000 0.000) 0.000 9.694 ( 0.000 0.000 0.000) 0.000 9.694 ( 0.000 0.000 0.000) 0.000 9.893 ( 0.000 0.000 0.000) 0.000 9.893 ( 0.000 0.000 0.000) 0.000 9.924 ( 0.000 0.000 0.000) 0.000 9.924 ( 0.000 0.000 0.000) 0.000 10.061 ( 0.000 -0.000 0.000) 0.000 10.061 ( 0.000 0.000 0.000) 0.000 10.064 ( 0.000 -0.000 0.000) 0.000 10.064 ( 0.000 0.000 0.000) 0.000 10.545 ( -0.000 -0.000 0.000) 0.000 10.545 ( 0.000 0.000 0.000) 0.000 10.554 ( 0.000 -0.000 0.000) 0.000 10.554 ( -0.000 0.000 0.000) 0.000 10.634 ( -0.000 0.000 0.000) 0.000 10.634 ( 0.000 0.000 0.000) 0.000 10.644 ( 0.000 -0.000 0.000) 0.000 10.644 ( 0.000 -0.000 0.000) 0.000 10.894 ( 0.000 -0.000 0.000) 0.000 10.894 ( 0.000 -0.000 0.000) 0.000 10.912 ( 0.000 0.000 0.000) 0.000 10.912 ( 0.000 0.000 0.000) 0.000 10.996 ( 0.000 0.000 0.000) 0.000 10.996 ( 0.000 0.000 0.000) 0.000 11.073 ( 0.000 0.000 0.000) 0.000 11.073 ( 0.000 0.000 0.000) 0.000 11.126 ( 0.000 0.000 0.000) 0.000 11.126 ( 0.000 0.000 0.000) 0.000 11.157 ( 0.000 0.000 0.000) 0.000 11.157 ( 0.000 0.000 0.000) 0.000 11.303 ( 0.000 0.000 0.000) 0.000 11.303 ( 0.000 0.000 0.000) 0.000 11.345 ( 0.000 0.000 0.000) 0.000 11.345 ( 0.000 0.000 0.000) 0.000 11.392 ( 0.000 0.000 0.000) 0.000 11.392 ( 0.000 0.000 0.000) 0.000 11.422 ( 0.000 0.000 0.000) 0.000 11.422 ( 0.000 0.000 0.000) 0.000 14.131 ( 0.000 0.000 0.000) 0.000 14.131 ( 0.000 0.000 0.000) 0.000 14.133 ( 0.000 0.000 0.000) 0.000 14.133 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 31 (8/11) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.358 ( 4.125 4.125 4.125) 7.145 0.400 ( 5.440 5.440 5.440) 9.422 0.541 ( -3.157 -3.157 -3.157) 5.468 0.568 ( -2.913 -2.913 -2.913) 5.046 0.580 ( -3.422 -3.422 -3.422) 5.927 0.602 ( -1.824 -1.824 -1.824) 3.160 0.619 ( -3.519 -3.519 -3.519) 6.095 0.635 ( -2.151 -2.151 -2.151) 3.726 0.660 ( -1.848 -1.848 -1.848) 3.201 0.701 ( 0.084 0.084 0.084) 0.145 0.704 ( -2.685 -2.685 -2.685) 4.650 0.742 ( -3.765 -3.765 -3.765) 6.522 0.777 ( -0.927 -0.927 -0.927) 1.605 0.781 ( -0.037 -0.037 -0.037) 0.064 0.797 ( 0.671 0.671 0.671) 1.162 0.798 ( 1.751 1.751 1.751) 3.034 0.832 ( -0.421 -0.421 -0.421) 0.730 0.844 ( 0.286 0.286 0.286) 0.496 0.864 ( -1.296 -1.296 -1.296) 2.244 0.874 ( -0.283 -0.283 -0.283) 0.490 0.889 ( 5.784 5.784 5.784) 10.018 0.903 ( 0.879 0.879 0.879) 1.522 0.915 ( -2.506 -2.506 -2.506) 4.340 0.954 ( 1.561 1.561 1.561) 2.704 0.956 ( 0.232 0.232 0.232) 0.402 0.990 ( 0.899 0.899 0.899) 1.556 1.011 ( -0.724 -0.724 -0.724) 1.255 1.027 ( -0.189 -0.189 -0.189) 0.328 1.037 ( 0.860 0.860 0.860) 1.489 1.065 ( -0.543 -0.543 -0.543) 0.940 1.082 ( 0.171 0.171 0.171) 0.296 1.096 ( -2.163 -2.163 -2.163) 3.746 1.107 ( 0.307 0.307 0.307) 0.532 1.114 ( 1.216 1.216 1.216) 2.106 1.125 ( -1.393 -1.393 -1.393) 2.412 1.142 ( 0.712 0.712 0.712) 1.233 1.147 ( -0.441 -0.441 -0.441) 0.764 1.166 ( -0.762 -0.762 -0.762) 1.320 1.170 ( -0.327 -0.327 -0.327) 0.566 1.182 ( -1.557 -1.557 -1.557) 2.696 1.184 ( -0.044 -0.044 -0.044) 0.077 1.207 ( -1.040 -1.040 -1.040) 1.802 1.231 ( 0.926 0.926 0.926) 1.604 1.255 ( 1.484 1.484 1.484) 2.570 1.264 ( -1.112 -1.112 -1.112) 1.926 1.277 ( 0.464 0.464 0.464) 0.804 1.284 ( 0.370 0.370 0.370) 0.641 1.292 ( -1.227 -1.227 -1.227) 2.125 1.329 ( 1.407 1.407 1.407) 2.436 1.337 ( 0.566 0.566 0.566) 0.981 1.342 ( 0.483 0.483 0.483) 0.836 1.391 ( -0.015 -0.015 -0.015) 0.026 1.394 ( 0.159 0.159 0.159) 0.276 1.399 ( 1.634 1.634 1.634) 2.830 1.437 ( 0.775 0.775 0.775) 1.343 1.440 ( 0.938 0.938 0.938) 1.624 1.455 ( 0.797 0.797 0.797) 1.381 1.458 ( 1.214 1.214 1.214) 2.103 1.461 ( 0.175 0.175 0.175) 0.303 1.466 ( 1.010 1.010 1.010) 1.750 1.484 ( 0.298 0.298 0.298) 0.517 1.486 ( 0.923 0.923 0.923) 1.600 1.490 ( 0.635 0.635 0.635) 1.100 1.522 ( -0.552 -0.552 -0.552) 0.957 1.525 ( 0.547 0.547 0.547) 0.948 1.552 ( -0.152 -0.152 -0.152) 0.264 1.557 ( 0.040 0.040 0.040) 0.069 1.572 ( 0.851 0.851 0.851) 1.474 1.590 ( -0.534 -0.534 -0.534) 0.925 1.611 ( -0.988 -0.988 -0.988) 1.711 1.616 ( -0.430 -0.430 -0.430) 0.745 1.626 ( -0.470 -0.470 -0.470) 0.814 1.647 ( -0.933 -0.933 -0.933) 1.615 1.651 ( -0.671 -0.671 -0.671) 1.163 1.657 ( 0.409 0.409 0.409) 0.709 1.672 ( -0.848 -0.848 -0.848) 1.468 1.694 ( 0.511 0.511 0.511) 0.885 1.696 ( 0.600 0.600 0.600) 1.040 1.709 ( 0.062 0.062 0.062) 0.107 1.715 ( -1.034 -1.034 -1.034) 1.791 1.733 ( 0.917 0.917 0.917) 1.589 1.747 ( 0.539 0.539 0.539) 0.934 1.778 ( -0.452 -0.452 -0.452) 0.784 1.780 ( -0.816 -0.816 -0.816) 1.414 1.781 ( -0.118 -0.118 -0.118) 0.204 1.804 ( 0.388 0.388 0.388) 0.673 1.808 ( 0.477 0.477 0.477) 0.826 1.821 ( 0.562 0.562 0.562) 0.973 1.837 ( -0.269 -0.269 -0.269) 0.466 1.851 ( 0.811 0.811 0.811) 1.405 1.854 ( 0.928 0.928 0.928) 1.607 1.927 ( -0.623 -0.623 -0.623) 1.080 1.928 ( -0.347 -0.347 -0.347) 0.602 1.934 ( -0.494 -0.494 -0.494) 0.856 1.973 ( 0.547 0.547 0.547) 0.948 1.975 ( 0.368 0.368 0.368) 0.637 1.982 ( 0.382 0.382 0.382) 0.661 1.996 ( -1.222 -1.222 -1.222) 2.116 2.020 ( -1.425 -1.425 -1.425) 2.468 2.026 ( -1.163 -1.163 -1.163) 2.015 2.064 ( -0.495 -0.495 -0.495) 0.858 2.066 ( -0.151 -0.151 -0.151) 0.261 2.088 ( -0.286 -0.286 -0.286) 0.495 2.100 ( -0.628 -0.628 -0.628) 1.087 2.130 ( -0.498 -0.498 -0.498) 0.862 2.159 ( 0.698 0.698 0.698) 1.209 2.169 ( 1.540 1.540 1.540) 2.667 2.171 ( -0.321 -0.321 -0.321) 0.556 2.198 ( -0.155 -0.155 -0.155) 0.269 2.222 ( 0.812 0.812 0.812) 1.406 2.233 ( 0.397 0.397 0.397) 0.688 2.242 ( -0.756 -0.756 -0.756) 1.310 2.246 ( 0.205 0.205 0.205) 0.355 2.267 ( 0.383 0.383 0.383) 0.664 2.302 ( 1.277 1.277 1.277) 2.211 2.306 ( 0.957 0.957 0.957) 1.658 2.307 ( -0.411 -0.411 -0.411) 0.711 2.338 ( -0.115 -0.115 -0.115) 0.199 2.393 ( 0.395 0.395 0.395) 0.684 2.429 ( -1.218 -1.218 -1.218) 2.110 2.543 ( 2.905 2.905 2.905) 5.031 2.651 ( -0.084 -0.084 -0.084) 0.146 2.656 ( -0.637 -0.637 -0.637) 1.104 2.674 ( -0.866 -0.866 -0.866) 1.500 2.681 ( -0.261 -0.261 -0.261) 0.452 2.682 ( 0.226 0.226 0.226) 0.392 2.705 ( 0.209 0.209 0.209) 0.363 2.719 ( -0.508 -0.508 -0.508) 0.879 2.739 ( -1.651 -1.651 -1.651) 2.860 2.798 ( 1.533 1.533 1.533) 2.655 2.804 ( 0.689 0.689 0.689) 1.193 2.811 ( 0.876 0.876 0.876) 1.518 2.883 ( 0.684 0.684 0.684) 1.184 2.904 ( 0.028 0.028 0.028) 0.048 2.917 ( 0.219 0.219 0.219) 0.380 2.918 ( -0.203 -0.203 -0.203) 0.351 3.079 ( 0.317 0.317 0.317) 0.550 3.104 ( 0.260 0.260 0.260) 0.451 3.106 ( 0.037 0.037 0.037) 0.064 3.113 ( -0.041 -0.041 -0.041) 0.072 3.150 ( 0.006 0.006 0.006) 0.011 3.158 ( -0.705 -0.705 -0.705) 1.222 3.168 ( -0.420 -0.420 -0.420) 0.728 3.191 ( -1.007 -1.007 -1.007) 1.744 3.245 ( 0.196 0.196 0.196) 0.339 3.259 ( -0.923 -0.923 -0.923) 1.599 3.324 ( -1.527 -1.527 -1.527) 2.645 3.362 ( -1.913 -1.913 -1.913) 3.314 3.489 ( -1.725 -1.725 -1.725) 2.988 3.493 ( -2.234 -2.234 -2.234) 3.869 3.502 ( -0.988 -0.988 -0.988) 1.712 3.627 ( -2.663 -2.663 -2.663) 4.612 3.984 ( 4.985 4.985 4.985) 8.634 3.990 ( 4.619 4.619 4.619) 8.001 4.033 ( 3.743 3.743 3.743) 6.483 4.049 ( 0.103 0.103 0.103) 0.178 4.055 ( 0.352 0.352 0.352) 0.609 4.077 ( -0.400 -0.400 -0.400) 0.693 4.080 ( -0.231 -0.231 -0.231) 0.400 4.096 ( 0.089 0.089 0.089) 0.155 4.110 ( 0.417 0.417 0.417) 0.722 4.145 ( 0.515 0.515 0.515) 0.893 4.200 ( -1.809 -1.809 -1.809) 3.133 4.225 ( -1.680 -1.680 -1.680) 2.909 4.752 ( 0.642 0.642 0.642) 1.112 4.770 ( 0.095 0.095 0.095) 0.164 4.778 ( 0.120 0.120 0.120) 0.208 4.807 ( -0.747 -0.747 -0.747) 1.293 6.799 ( 0.062 0.062 0.062) 0.108 6.801 ( 0.056 0.056 0.056) 0.097 6.803 ( 0.063 0.063 0.063) 0.109 6.844 ( -1.068 -1.068 -1.068) 1.849 9.693 ( -0.447 -0.447 -0.447) 0.774 9.693 ( -0.501 -0.501 -0.501) 0.868 9.704 ( -0.573 -0.573 -0.573) 0.993 9.717 ( -0.966 -0.966 -0.966) 1.673 9.885 ( -0.738 -0.738 -0.738) 1.278 9.898 ( -0.732 -0.732 -0.732) 1.267 9.932 ( -1.904 -1.904 -1.904) 3.298 9.945 ( -1.808 -1.808 -1.808) 3.131 10.026 ( 2.467 2.467 2.467) 4.273 10.052 ( 1.310 1.310 1.310) 2.269 10.055 ( 1.561 1.561 1.561) 2.704 10.086 ( 0.820 0.820 0.820) 1.420 10.495 ( 1.712 1.712 1.712) 2.965 10.505 ( 1.643 1.643 1.643) 2.846 10.540 ( 2.626 2.626 2.626) 4.548 10.574 ( 0.775 0.775 0.775) 1.342 10.577 ( 1.094 1.094 1.094) 1.896 10.605 ( 1.360 1.360 1.360) 2.356 10.610 ( 0.982 0.982 0.982) 1.701 10.668 ( 1.088 1.088 1.088) 1.885 10.871 ( -1.732 -1.732 -1.732) 3.000 10.964 ( -1.781 -1.781 -1.781) 3.085 10.973 ( -2.259 -2.259 -2.259) 3.913 10.981 ( -1.309 -1.309 -1.309) 2.267 10.983 ( -1.890 -1.890 -1.890) 3.274 11.039 ( -1.195 -1.195 -1.195) 2.070 11.053 ( -1.649 -1.649 -1.649) 2.856 11.074 ( -1.185 -1.185 -1.185) 2.053 11.133 ( -0.305 -0.305 -0.305) 0.529 11.139 ( -1.089 -1.089 -1.089) 1.887 11.145 ( -0.575 -0.575 -0.575) 0.997 11.188 ( -1.462 -1.462 -1.462) 2.533 11.285 ( 1.030 1.030 1.030) 1.783 11.288 ( 1.182 1.182 1.182) 2.048 11.329 ( 0.425 0.425 0.425) 0.737 11.363 ( -0.823 -0.823 -0.823) 1.425 11.367 ( 1.829 1.829 1.829) 3.168 11.388 ( 1.796 1.796 1.796) 3.111 11.402 ( 0.659 0.659 0.659) 1.142 11.422 ( 0.583 0.583 0.583) 1.009 14.131 ( 0.020 0.020 0.020) 0.035 14.131 ( 0.001 0.001 0.001) 0.001 14.132 ( 0.004 0.004 0.004) 0.008 14.133 ( 0.001 0.001 0.001) 0.002 ======================= Grid point 32 (9/11) ======================= q-point: (-0.50 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.433 ( -3.966 0.194 -0.939) 4.080 0.433 ( 3.966 0.194 -0.939) 4.080 0.509 ( -0.900 0.075 -1.364) 1.636 0.509 ( 0.900 0.075 -1.364) 1.636 0.552 ( -1.378 -0.321 -2.261) 2.667 0.552 ( 1.378 -0.321 -2.261) 2.667 0.612 ( -2.306 -2.838 -0.654) 3.714 0.612 ( 2.306 -2.838 -0.654) 3.714 0.644 ( -1.230 -2.674 -1.264) 3.203 0.644 ( 1.230 -2.674 -1.264) 3.203 0.680 ( -1.353 -2.881 -1.843) 3.678 0.680 ( 1.353 -2.881 -1.843) 3.678 0.763 ( -0.662 -0.600 -0.347) 0.958 0.763 ( 0.662 -0.600 -0.347) 0.958 0.800 ( -0.920 -0.425 0.104) 1.019 0.800 ( 0.920 -0.425 0.104) 1.019 0.849 ( -1.395 -0.646 -1.634) 2.244 0.849 ( 1.395 -0.646 -1.634) 2.244 0.879 ( -1.498 -1.250 -1.050) 2.215 0.879 ( 1.498 -1.250 -1.050) 2.215 0.915 ( -1.281 0.456 -0.919) 1.641 0.915 ( 1.281 0.456 -0.919) 1.641 0.941 ( -3.284 1.390 1.126) 3.739 0.941 ( 3.284 1.390 1.126) 3.739 0.979 ( -1.042 -0.259 0.756) 1.313 0.979 ( 1.042 -0.259 0.756) 1.313 1.027 ( -1.390 -0.866 -1.337) 2.114 1.027 ( 1.390 -0.866 -1.337) 2.114 1.042 ( -1.658 0.259 -1.554) 2.287 1.042 ( 1.658 0.259 -1.554) 2.287 1.081 ( -1.799 -2.038 0.947) 2.879 1.081 ( 1.799 -2.038 0.947) 2.879 1.107 ( -1.483 -1.322 -0.806) 2.144 1.107 ( 1.483 -1.322 -0.806) 2.144 1.136 ( -1.817 0.706 -0.351) 1.980 1.136 ( 1.817 0.706 -0.351) 1.980 1.154 ( -1.014 -1.080 -0.314) 1.514 1.154 ( 1.014 -1.080 -0.314) 1.514 1.185 ( -1.035 0.372 -0.475) 1.198 1.185 ( 1.035 0.372 -0.475) 1.198 1.204 ( -0.394 0.080 1.040) 1.115 1.204 ( 0.394 0.080 1.040) 1.115 1.233 ( -1.246 -0.111 0.274) 1.281 1.233 ( 1.246 -0.111 0.274) 1.281 1.267 ( -1.522 1.329 -0.601) 2.108 1.267 ( 1.522 1.329 -0.601) 2.108 1.297 ( -1.294 0.172 0.626) 1.447 1.297 ( 1.294 0.172 0.626) 1.447 1.345 ( -0.782 2.174 2.374) 3.313 1.345 ( 0.782 2.174 2.374) 3.313 1.383 ( -1.729 0.055 1.463) 2.265 1.383 ( 1.729 0.055 1.463) 2.265 1.404 ( -1.217 0.759 0.009) 1.434 1.404 ( 1.217 0.759 0.009) 1.434 1.436 ( -1.069 0.566 0.238) 1.233 1.436 ( 1.069 0.566 0.238) 1.233 1.466 ( -0.716 2.153 0.912) 2.445 1.466 ( 0.716 2.153 0.912) 2.445 1.481 ( -0.587 0.206 1.623) 1.738 1.481 ( 0.587 0.206 1.623) 1.738 1.492 ( -0.936 0.575 0.481) 1.199 1.492 ( 0.936 0.575 0.481) 1.199 1.514 ( -1.571 0.572 0.798) 1.853 1.514 ( 1.571 0.572 0.798) 1.853 1.543 ( -1.211 1.237 0.100) 1.734 1.543 ( 1.211 1.237 0.100) 1.734 1.560 ( -1.579 0.295 -0.690) 1.748 1.560 ( 1.579 0.295 -0.690) 1.748 1.582 ( -0.572 -0.342 -0.141) 0.682 1.582 ( 0.572 -0.342 -0.141) 0.682 1.614 ( -1.427 -1.381 -0.783) 2.134 1.614 ( 1.427 -1.381 -0.783) 2.134 1.639 ( -1.012 0.235 -0.560) 1.180 1.639 ( 1.012 0.235 -0.560) 1.180 1.648 ( -0.756 -0.581 0.130) 0.963 1.648 ( 0.756 -0.581 0.130) 0.963 1.704 ( -0.569 0.383 0.880) 1.116 1.704 ( 0.569 0.383 0.880) 1.116 1.715 ( -0.607 0.012 -0.004) 0.607 1.715 ( 0.607 0.012 -0.004) 0.607 1.740 ( -0.752 -0.574 1.160) 1.497 1.740 ( 0.752 -0.574 1.160) 1.497 1.768 ( -0.833 1.034 -0.760) 1.530 1.768 ( 0.833 1.034 -0.760) 1.530 1.805 ( -0.928 0.143 0.442) 1.038 1.805 ( 0.928 0.143 0.442) 1.038 1.817 ( -0.795 -0.620 -0.297) 1.052 1.817 ( 0.795 -0.620 -0.297) 1.052 1.845 ( -1.139 0.940 0.606) 1.597 1.845 ( 1.139 0.940 0.606) 1.597 1.888 ( -2.100 0.713 0.260) 2.233 1.888 ( 2.100 0.713 0.260) 2.233 1.937 ( -2.154 0.282 -0.838) 2.328 1.937 ( 2.154 0.282 -0.838) 2.328 1.966 ( -1.145 -1.761 -0.110) 2.104 1.966 ( 1.145 -1.761 -0.110) 2.104 1.984 ( -0.864 -0.640 -0.146) 1.085 1.984 ( 0.864 -0.640 -0.146) 1.085 2.015 ( -0.439 -1.417 -2.271) 2.712 2.015 ( 0.439 -1.417 -2.271) 2.712 2.065 ( -0.874 0.117 0.059) 0.883 2.065 ( 0.874 0.117 0.059) 0.883 2.106 ( -1.395 -0.792 -0.700) 1.750 2.106 ( 1.395 -0.792 -0.700) 1.750 2.129 ( -1.963 -0.705 -0.244) 2.100 2.129 ( 1.963 -0.705 -0.244) 2.100 2.173 ( -0.869 0.664 0.304) 1.135 2.173 ( 0.869 0.664 0.304) 1.135 2.212 ( -1.575 -0.116 0.430) 1.637 2.212 ( 1.575 -0.116 0.430) 1.637 2.235 ( -0.827 0.568 -0.068) 1.006 2.235 ( 0.827 0.568 -0.068) 1.006 2.265 ( -1.257 -0.029 0.507) 1.356 2.265 ( 1.257 -0.029 0.507) 1.356 2.301 ( -0.540 -0.002 -0.138) 0.557 2.301 ( 0.540 -0.002 -0.138) 0.557 2.347 ( -1.304 0.640 1.108) 1.827 2.347 ( 1.304 0.640 1.108) 1.827 2.395 ( -1.186 0.667 -0.329) 1.400 2.395 ( 1.186 0.667 -0.329) 1.400 2.614 ( -3.204 1.046 1.190) 3.574 2.614 ( 3.204 1.046 1.190) 3.574 2.659 ( -0.421 -0.311 -0.441) 0.684 2.659 ( 0.421 -0.311 -0.441) 0.684 2.685 ( -0.204 0.078 -0.148) 0.264 2.685 ( 0.204 0.078 -0.148) 0.264 2.714 ( -0.666 -1.097 -0.566) 1.403 2.714 ( 0.666 -1.097 -0.566) 1.403 2.744 ( -3.549 2.126 1.989) 4.591 2.744 ( 3.549 2.126 1.989) 4.591 2.826 ( -0.533 1.435 1.245) 1.973 2.826 ( 0.533 1.435 1.245) 1.973 2.882 ( -0.414 0.804 1.362) 1.635 2.882 ( 0.414 0.804 1.362) 1.635 2.948 ( -1.140 -1.267 -1.432) 2.226 2.948 ( 1.140 -1.267 -1.432) 2.226 3.094 ( -1.578 0.814 0.587) 1.870 3.094 ( 1.578 0.814 0.587) 1.870 3.111 ( -0.157 0.017 -0.135) 0.208 3.111 ( 0.157 0.017 -0.135) 0.208 3.138 ( -0.447 -0.061 -0.148) 0.475 3.138 ( 0.447 -0.061 -0.148) 0.475 3.175 ( -0.693 -1.031 -0.908) 1.539 3.175 ( 0.693 -1.031 -0.908) 1.539 3.245 ( -0.315 -0.353 -0.320) 0.571 3.245 ( 0.315 -0.353 -0.320) 0.571 3.322 ( -1.615 -2.427 -1.761) 3.406 3.322 ( 1.615 -2.427 -1.761) 3.406 3.454 ( -0.704 -0.174 -0.602) 0.943 3.454 ( 0.704 -0.174 -0.602) 0.943 3.559 ( -3.601 -3.803 -3.979) 6.577 3.559 ( 3.601 -3.803 -3.979) 6.577 4.035 ( -0.518 3.097 3.212) 4.492 4.035 ( 0.518 3.097 3.212) 4.492 4.057 ( -0.475 0.171 0.415) 0.653 4.057 ( 0.475 0.171 0.415) 0.653 4.073 ( -0.311 0.458 0.297) 0.628 4.073 ( 0.311 0.458 0.297) 0.628 4.104 ( -0.878 0.523 0.676) 1.226 4.104 ( 0.878 0.523 0.676) 1.226 4.140 ( -4.284 0.726 0.632) 4.391 4.140 ( 4.284 0.726 0.632) 4.391 4.177 ( -2.339 -0.288 -0.439) 2.398 4.177 ( 2.339 -0.288 -0.439) 2.398 4.765 ( -0.556 0.474 0.484) 0.876 4.765 ( 0.556 0.474 0.484) 0.876 4.789 ( -0.890 -0.398 -0.404) 1.055 4.789 ( 0.890 -0.398 -0.404) 1.055 6.798 ( -0.073 0.188 0.180) 0.270 6.798 ( 0.073 0.188 0.180) 0.270 6.819 ( -1.168 -0.629 -0.622) 1.466 6.819 ( 1.168 -0.629 -0.622) 1.466 9.687 ( -0.175 -0.253 -0.305) 0.433 9.687 ( 0.175 -0.253 -0.305) 0.433 9.700 ( -0.461 -0.682 -0.615) 1.028 9.700 ( 0.461 -0.682 -0.615) 1.028 9.885 ( -0.669 -1.170 -1.053) 1.711 9.885 ( 0.669 -1.170 -1.053) 1.711 9.915 ( -0.690 -1.886 -2.115) 2.917 9.915 ( 0.690 -1.886 -2.115) 2.917 10.061 ( -0.682 2.148 2.356) 3.260 10.061 ( 0.682 2.148 2.356) 3.260 10.084 ( -1.009 1.576 1.479) 2.385 10.084 ( 1.009 1.576 1.479) 2.385 10.523 ( -0.619 1.845 1.962) 2.763 10.523 ( 0.619 1.845 1.962) 2.763 10.576 ( -0.605 2.042 0.962) 2.337 10.576 ( 0.605 2.042 0.962) 2.337 10.601 ( -1.022 0.476 1.707) 2.046 10.601 ( 1.022 0.476 1.707) 2.046 10.661 ( -2.333 -0.044 -0.336) 2.358 10.661 ( 2.333 -0.044 -0.336) 2.358 10.887 ( -3.616 -0.204 -0.172) 3.626 10.887 ( 3.616 -0.204 -0.172) 3.626 10.946 ( -0.174 -0.803 -1.056) 1.338 10.946 ( 0.174 -0.803 -1.056) 1.338 10.999 ( -1.380 -2.148 -1.912) 3.189 10.999 ( 1.380 -2.148 -1.912) 3.189 11.052 ( -0.749 -2.181 -2.023) 3.067 11.052 ( 0.749 -2.181 -2.023) 3.067 11.126 ( -0.091 -0.204 -0.421) 0.477 11.126 ( 0.091 -0.204 -0.421) 0.477 11.158 ( -1.301 -1.284 -1.243) 2.211 11.158 ( 1.301 -1.284 -1.243) 2.211 11.301 ( -0.145 0.738 0.842) 1.129 11.301 ( 0.145 0.738 0.842) 1.129 11.342 ( -0.909 -0.186 -0.325) 0.983 11.342 ( 0.909 -0.186 -0.325) 0.983 11.396 ( -0.747 1.469 1.534) 2.252 11.396 ( 0.747 1.469 1.534) 2.252 11.423 ( -0.722 0.759 0.741) 1.283 11.423 ( 0.722 0.759 0.741) 1.283 14.131 ( -0.019 0.019 0.019) 0.033 14.131 ( 0.019 0.019 0.019) 0.033 14.133 ( -0.009 -0.006 -0.006) 0.013 14.133 ( 0.009 -0.006 -0.006) 0.013 ======================= Grid point 39 (10/11) ======================= q-point: (-0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.420 ( 0.000 0.000 -0.958) 0.958 0.420 ( 0.000 0.000 -0.958) 0.958 0.480 ( 0.000 0.000 1.485) 1.485 0.480 ( 0.000 0.000 1.485) 1.485 0.546 ( 0.000 0.000 -3.535) 3.535 0.546 ( 0.000 0.000 -3.535) 3.535 0.595 ( -0.000 -0.000 -2.273) 2.273 0.595 ( 0.000 0.000 -2.273) 2.273 0.619 ( 0.000 0.000 -3.499) 3.499 0.619 ( 0.000 0.000 -3.499) 3.499 0.642 ( 0.000 -0.000 -0.851) 0.851 0.642 ( 0.000 0.000 -0.851) 0.851 0.757 ( 0.000 0.000 1.555) 1.555 0.757 ( 0.000 0.000 1.555) 1.555 0.789 ( -0.000 0.000 -2.230) 2.230 0.789 ( 0.000 0.000 -2.230) 2.230 0.842 ( 0.000 -0.000 -3.369) 3.369 0.842 ( 0.000 0.000 -3.369) 3.369 0.852 ( 0.000 -0.000 -1.369) 1.369 0.852 ( 0.000 0.000 -1.369) 1.369 0.941 ( 0.000 0.000 0.130) 0.130 0.941 ( 0.000 0.000 0.130) 0.130 0.963 ( 0.000 0.000 2.059) 2.059 0.963 ( 0.000 0.000 2.059) 2.059 0.976 ( 0.000 -0.000 -0.549) 0.549 0.976 ( 0.000 0.000 -0.549) 0.549 0.983 ( -0.000 -0.000 1.005) 1.005 0.983 ( -0.000 0.000 1.005) 1.005 1.047 ( 0.000 0.000 -0.439) 0.439 1.047 ( 0.000 0.000 -0.439) 0.439 1.068 ( 0.000 0.000 -0.250) 0.250 1.068 ( 0.000 0.000 -0.250) 0.250 1.114 ( -0.000 -0.000 -1.963) 1.963 1.114 ( 0.000 0.000 -1.963) 1.963 1.120 ( 0.000 -0.000 -0.425) 0.425 1.120 ( 0.000 0.000 -0.425) 0.425 1.147 ( 0.000 0.000 -3.457) 3.457 1.147 ( 0.000 0.000 -3.457) 3.457 1.189 ( 0.000 0.000 1.957) 1.957 1.189 ( 0.000 0.000 1.957) 1.957 1.220 ( 0.000 0.000 -0.891) 0.891 1.220 ( 0.000 0.000 -0.891) 0.891 1.241 ( 0.000 -0.000 -0.381) 0.381 1.241 ( 0.000 0.000 -0.381) 0.381 1.276 ( 0.000 0.000 2.035) 2.035 1.276 ( 0.000 0.000 2.035) 2.035 1.311 ( 0.000 0.000 0.803) 0.803 1.311 ( 0.000 0.000 0.803) 0.803 1.379 ( 0.000 0.000 1.752) 1.752 1.379 ( 0.000 0.000 1.752) 1.752 1.386 ( -0.000 0.000 1.197) 1.197 1.386 ( 0.000 0.000 1.197) 1.197 1.422 ( -0.000 0.000 -0.748) 0.748 1.422 ( 0.000 0.000 -0.748) 0.748 1.429 ( 0.000 -0.000 0.197) 0.197 1.429 ( 0.000 0.000 0.197) 0.197 1.474 ( 0.000 0.000 1.858) 1.858 1.474 ( 0.000 0.000 1.858) 1.858 1.490 ( -0.000 -0.000 2.449) 2.449 1.490 ( -0.000 0.000 2.449) 2.449 1.504 ( 0.000 0.000 1.554) 1.554 1.504 ( 0.000 0.000 1.554) 1.554 1.527 ( 0.000 -0.000 -0.281) 0.281 1.527 ( 0.000 0.000 -0.281) 0.281 1.543 ( 0.000 0.000 1.165) 1.165 1.543 ( 0.000 0.000 1.165) 1.165 1.574 ( -1.517 -0.815 -1.479) 2.270 1.574 ( -0.056 -0.134 -1.773) 1.779 1.574 ( 0.056 0.134 -0.514) 0.534 1.574 ( 1.517 0.815 -0.808) 1.902 1.583 ( -0.000 -0.000 -0.552) 0.552 1.583 ( 0.000 0.000 -0.552) 0.552 1.623 ( 0.000 0.000 0.513) 0.513 1.623 ( 0.000 0.000 0.513) 0.513 1.659 ( 0.000 0.000 -0.956) 0.956 1.659 ( 0.000 0.000 -0.956) 0.956 1.701 ( 0.000 0.000 1.455) 1.455 1.701 ( 0.000 0.000 1.455) 1.455 1.718 ( 0.000 0.000 0.216) 0.216 1.718 ( 0.000 0.000 0.216) 0.216 1.745 ( 0.000 0.000 1.608) 1.608 1.745 ( 0.000 0.000 1.608) 1.608 1.783 ( -0.000 0.000 1.291) 1.291 1.783 ( 0.000 0.000 1.291) 1.291 1.789 ( -0.000 -0.000 -0.416) 0.416 1.789 ( 0.000 0.000 -0.416) 0.416 1.820 ( 0.000 0.000 -0.824) 0.824 1.820 ( 0.000 0.000 -0.824) 0.824 1.867 ( -0.000 0.000 0.726) 0.726 1.867 ( 0.000 0.000 0.726) 0.726 1.879 ( 0.000 0.000 0.467) 0.467 1.879 ( 0.000 0.000 0.467) 0.467 1.938 ( -0.000 -0.000 -0.041) 0.041 1.938 ( 0.000 0.000 -0.041) 0.041 1.942 ( -0.000 0.000 -0.674) 0.674 1.942 ( 0.000 0.000 -0.674) 0.674 1.988 ( 0.000 -0.000 0.342) 0.342 1.988 ( 0.000 0.000 0.342) 0.342 1.992 ( 0.000 0.000 -4.607) 4.607 1.992 ( 0.000 0.000 -4.607) 4.607 2.077 ( 0.000 0.000 -0.179) 0.179 2.077 ( 0.000 0.000 -0.179) 0.179 2.105 ( 0.000 0.000 0.673) 0.673 2.105 ( 0.000 0.000 0.673) 0.673 2.121 ( -0.000 0.000 -1.002) 1.002 2.121 ( -0.000 0.000 -1.002) 1.002 2.165 ( 0.000 0.000 -0.105) 0.105 2.165 ( 0.000 0.000 -0.105) 0.105 2.216 ( 0.000 0.000 0.024) 0.024 2.216 ( 0.000 0.000 0.024) 0.024 2.239 ( 0.000 0.000 0.109) 0.109 2.239 ( 0.000 0.000 0.109) 0.109 2.274 ( 0.000 0.000 -0.439) 0.439 2.274 ( 0.000 0.000 -0.439) 0.439 2.292 ( 0.000 0.000 -0.278) 0.278 2.292 ( 0.000 0.000 -0.278) 0.278 2.377 ( -0.000 -0.000 0.748) 0.748 2.377 ( 0.000 0.000 0.748) 0.748 2.380 ( 0.000 -0.000 1.546) 1.546 2.380 ( 0.000 0.000 1.546) 1.546 2.628 ( 0.000 0.000 0.836) 0.836 2.628 ( 0.000 0.000 0.836) 0.836 2.651 ( 0.000 0.000 -0.646) 0.646 2.651 ( 0.000 0.000 -0.646) 0.646 2.690 ( 0.000 0.000 -0.779) 0.779 2.690 ( 0.000 0.000 -0.779) 0.779 2.698 ( -0.000 0.000 -1.024) 1.024 2.698 ( 0.000 0.000 -1.024) 1.024 2.808 ( 0.000 -0.000 2.592) 2.592 2.808 ( 0.000 0.000 2.592) 2.592 2.822 ( 0.000 -0.000 2.210) 2.210 2.822 ( 0.000 0.000 2.210) 2.210 2.903 ( -0.000 0.000 2.088) 2.088 2.903 ( 0.000 0.000 2.088) 2.088 2.904 ( -0.000 -0.000 2.858) 2.858 2.904 ( 0.000 -0.000 2.858) 2.858 3.108 ( -0.310 -0.395 -0.230) 0.552 3.108 ( 0.237 -0.325 -0.270) 0.484 3.108 ( -0.237 0.325 -0.096) 0.413 3.108 ( 0.310 0.395 -0.135) 0.520 3.150 ( -0.000 -0.000 -0.201) 0.201 3.150 ( -0.000 0.000 -0.201) 0.201 3.154 ( 0.000 -0.000 -1.726) 1.726 3.154 ( 0.000 0.000 -1.726) 1.726 3.243 ( 0.000 0.000 -0.128) 0.128 3.243 ( 0.000 0.000 -0.128) 0.128 3.290 ( 0.000 0.000 -3.158) 3.158 3.290 ( 0.000 0.000 -3.158) 3.158 3.474 ( 0.000 -0.000 -3.300) 3.300 3.474 ( 0.000 0.000 -3.300) 3.300 3.491 ( -0.000 -0.000 -3.010) 3.010 3.491 ( 0.000 0.000 -3.010) 3.010 4.055 ( 0.000 0.000 -0.091) 0.091 4.055 ( 0.000 0.000 -0.091) 0.091 4.058 ( 0.000 0.000 -0.085) 0.085 4.058 ( 0.000 0.000 -0.085) 0.085 4.091 ( 0.000 0.000 1.171) 1.171 4.091 ( 0.000 0.000 1.171) 1.171 4.121 ( 0.000 0.000 1.589) 1.589 4.121 ( 0.000 0.000 1.589) 1.589 4.149 ( -0.000 -0.000 2.303) 2.303 4.149 ( 0.000 0.000 2.303) 2.303 4.168 ( 0.000 0.000 -0.108) 0.108 4.168 ( 0.000 0.000 -0.108) 0.108 4.775 ( 0.000 0.000 0.160) 0.160 4.775 ( 0.000 0.000 0.160) 0.160 4.781 ( 0.000 0.000 -0.043) 0.043 4.781 ( 0.000 0.000 -0.043) 0.043 6.804 ( 0.000 0.000 -0.155) 0.155 6.804 ( 0.000 0.000 -0.155) 0.155 6.808 ( -0.000 -0.000 -0.283) 0.283 6.808 ( 0.000 0.000 -0.283) 0.283 9.688 ( -0.000 -0.000 -0.209) 0.209 9.688 ( 0.000 0.000 -0.209) 0.209 9.688 ( 0.000 -0.000 -0.403) 0.403 9.688 ( 0.000 0.000 -0.403) 0.403 9.875 ( 0.000 0.000 -1.215) 1.215 9.875 ( 0.000 0.000 -1.215) 1.215 9.891 ( 0.000 0.000 -2.203) 2.203 9.891 ( 0.000 0.000 -2.203) 2.203 10.091 ( 0.000 0.000 2.183) 2.183 10.091 ( 0.000 0.000 2.183) 2.183 10.097 ( 0.000 0.000 2.108) 2.108 10.097 ( -0.000 0.000 2.108) 2.108 10.561 ( -0.000 -0.000 1.319) 1.319 10.561 ( 0.000 0.000 1.319) 1.319 10.570 ( 0.000 -0.000 1.233) 1.233 10.570 ( 0.000 0.000 1.233) 1.233 10.643 ( -0.000 0.000 0.743) 0.743 10.643 ( 0.000 0.000 0.743) 0.743 10.644 ( -0.000 -0.000 0.043) 0.043 10.644 ( 0.000 -0.000 0.043) 0.043 10.901 ( 0.000 -0.000 0.733) 0.733 10.901 ( 0.000 -0.000 0.733) 0.733 10.911 ( 0.000 0.000 0.146) 0.146 10.911 ( 0.000 0.000 0.146) 0.146 10.976 ( 0.000 0.000 -1.675) 1.675 10.976 ( 0.000 0.000 -1.675) 1.675 11.027 ( 0.000 0.000 -3.859) 3.859 11.027 ( 0.000 0.000 -3.859) 3.859 11.124 ( 0.000 0.000 -0.184) 0.184 11.124 ( 0.000 0.000 -0.184) 0.184 11.141 ( 0.000 0.000 -1.179) 1.179 11.141 ( 0.000 0.000 -1.179) 1.179 11.312 ( 0.000 0.000 0.723) 0.723 11.312 ( 0.000 0.000 0.723) 0.723 11.337 ( 0.000 0.000 -0.532) 0.532 11.337 ( 0.000 0.000 -0.532) 0.532 11.415 ( 0.000 0.000 1.558) 1.558 11.415 ( 0.000 0.000 1.558) 1.558 11.431 ( 0.000 0.000 0.671) 0.671 11.431 ( 0.000 0.000 0.671) 0.671 14.131 ( 0.000 0.000 0.032) 0.032 14.131 ( 0.000 0.000 0.032) 0.032 14.133 ( 0.000 0.000 -0.019) 0.019 14.133 ( 0.000 0.000 -0.019) 0.019 ======================= Grid point 78 (11/11) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 6 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.446 ( -1.928 -1.928 -1.928) 3.339 0.446 ( -1.928 -1.928 -1.928) 3.339 0.446 ( 1.928 1.928 1.928) 3.339 0.446 ( 1.928 1.928 1.928) 3.339 0.527 ( -1.224 -1.224 -1.224) 2.121 0.527 ( -1.224 -1.224 -1.224) 2.121 0.527 ( 1.224 1.224 1.224) 2.121 0.527 ( 1.224 1.224 1.224) 2.121 0.607 ( -1.322 -1.322 -1.322) 2.290 0.607 ( -1.322 -1.322 -1.322) 2.290 0.607 ( 1.322 1.322 1.322) 2.290 0.607 ( 1.322 1.322 1.322) 2.290 0.778 ( -0.599 -0.599 -0.599) 1.038 0.778 ( -0.599 -0.599 -0.599) 1.038 0.778 ( 0.599 0.599 0.599) 1.038 0.778 ( 0.599 0.599 0.599) 1.038 0.797 ( -1.251 -1.251 -1.251) 2.167 0.797 ( -1.251 -1.251 -1.251) 2.167 0.797 ( 1.251 1.251 1.251) 2.167 0.797 ( 1.251 1.251 1.251) 2.167 0.965 ( -0.252 -0.252 -0.252) 0.437 0.965 ( -0.252 -0.252 -0.252) 0.437 0.965 ( 0.252 0.252 0.252) 0.437 0.965 ( 0.252 0.252 0.252) 0.437 1.020 ( -0.155 -0.155 -0.155) 0.268 1.020 ( -0.155 -0.155 -0.155) 0.268 1.020 ( 0.155 0.155 0.155) 0.268 1.020 ( 0.155 0.155 0.155) 0.268 1.024 ( -0.385 -0.385 -0.385) 0.666 1.024 ( -0.385 -0.385 -0.385) 0.666 1.024 ( 0.385 0.385 0.385) 0.666 1.024 ( 0.385 0.385 0.385) 0.666 1.101 ( -0.343 -0.343 -0.343) 0.594 1.101 ( -0.343 -0.343 -0.343) 0.594 1.101 ( 0.343 0.343 0.343) 0.594 1.101 ( 0.343 0.343 0.343) 0.594 1.162 ( -1.470 -1.470 -1.470) 2.546 1.162 ( -1.470 -1.470 -1.470) 2.546 1.162 ( 1.470 1.470 1.470) 2.546 1.162 ( 1.470 1.470 1.470) 2.546 1.224 ( -0.022 -0.022 -0.022) 0.038 1.224 ( -0.022 -0.022 -0.022) 0.038 1.224 ( 0.022 0.022 0.022) 0.038 1.224 ( 0.022 0.022 0.022) 0.038 1.334 ( -0.003 -0.003 -0.003) 0.004 1.334 ( -0.003 -0.003 -0.003) 0.004 1.334 ( 0.003 0.003 0.003) 0.004 1.334 ( 0.003 0.003 0.003) 0.004 1.401 ( -0.397 -0.397 -0.397) 0.687 1.401 ( -0.397 -0.397 -0.397) 0.687 1.401 ( 0.397 0.397 0.397) 0.687 1.401 ( 0.397 0.397 0.397) 0.687 1.414 ( -0.617 -0.617 -0.617) 1.069 1.414 ( -0.617 -0.617 -0.617) 1.069 1.414 ( 0.617 0.617 0.617) 1.069 1.414 ( 0.617 0.617 0.617) 1.069 1.496 ( -0.732 -0.732 -0.732) 1.269 1.496 ( -0.732 -0.732 -0.732) 1.269 1.496 ( 0.732 0.732 0.732) 1.269 1.496 ( 0.732 0.732 0.732) 1.269 1.537 ( -0.550 -0.550 -0.550) 0.953 1.537 ( -0.550 -0.550 -0.550) 0.953 1.537 ( 0.550 0.550 0.550) 0.953 1.537 ( 0.550 0.550 0.550) 0.953 1.537 ( -0.432 -0.432 -0.432) 0.749 1.537 ( -0.432 -0.432 -0.432) 0.749 1.537 ( 0.432 0.432 0.432) 0.749 1.537 ( 0.432 0.432 0.432) 0.749 1.580 ( -0.237 -0.237 -0.237) 0.410 1.580 ( -0.237 -0.237 -0.237) 0.410 1.580 ( 0.237 0.237 0.237) 0.410 1.580 ( 0.237 0.237 0.237) 0.410 1.633 ( -0.363 -0.363 -0.363) 0.629 1.633 ( -0.363 -0.363 -0.363) 0.629 1.633 ( 0.363 0.363 0.363) 0.629 1.633 ( 0.363 0.363 0.363) 0.629 1.722 ( -0.238 -0.238 -0.238) 0.413 1.722 ( -0.238 -0.238 -0.238) 0.413 1.722 ( 0.238 0.238 0.238) 0.413 1.722 ( 0.238 0.238 0.238) 0.413 1.786 ( -0.935 -0.935 -0.935) 1.619 1.786 ( -0.935 -0.935 -0.935) 1.619 1.786 ( 0.935 0.935 0.935) 1.619 1.786 ( 0.935 0.935 0.935) 1.619 1.792 ( -0.329 -0.329 -0.329) 0.570 1.792 ( -0.329 -0.329 -0.329) 0.570 1.792 ( 0.329 0.329 0.329) 0.570 1.792 ( 0.329 0.329 0.329) 0.570 1.887 ( -0.670 -0.670 -0.670) 1.160 1.887 ( -0.670 -0.670 -0.670) 1.160 1.887 ( 0.670 0.670 0.670) 1.160 1.887 ( 0.670 0.670 0.670) 1.160 1.920 ( -0.296 -0.296 -0.296) 0.513 1.920 ( -0.296 -0.296 -0.296) 0.513 1.920 ( 0.296 0.296 0.296) 0.513 1.920 ( 0.296 0.296 0.296) 0.513 1.968 ( -0.796 -0.796 -0.796) 1.379 1.968 ( -0.796 -0.796 -0.796) 1.379 1.968 ( 0.796 0.796 0.796) 1.379 1.968 ( 0.796 0.796 0.796) 1.379 2.109 ( -0.687 -0.687 -0.687) 1.189 2.109 ( -0.687 -0.687 -0.687) 1.189 2.109 ( 0.687 0.687 0.687) 1.189 2.109 ( 0.687 0.687 0.687) 1.189 2.124 ( -1.161 -1.161 -1.161) 2.011 2.124 ( -1.161 -1.161 -1.161) 2.011 2.124 ( 1.161 1.161 1.161) 2.011 2.124 ( 1.161 1.161 1.161) 2.011 2.227 ( -0.568 -0.568 -0.568) 0.984 2.227 ( -0.568 -0.568 -0.568) 0.984 2.227 ( 0.568 0.568 0.568) 0.984 2.227 ( 0.568 0.568 0.568) 0.984 2.282 ( -0.429 -0.429 -0.429) 0.742 2.282 ( -0.429 -0.429 -0.429) 0.742 2.282 ( 0.429 0.429 0.429) 0.742 2.282 ( 0.429 0.429 0.429) 0.742 2.392 ( -0.173 -0.173 -0.173) 0.299 2.392 ( -0.173 -0.173 -0.173) 0.299 2.392 ( 0.173 0.173 0.173) 0.299 2.392 ( 0.173 0.173 0.173) 0.299 2.640 ( -0.249 -0.249 -0.249) 0.431 2.640 ( -0.249 -0.249 -0.249) 0.431 2.640 ( 0.249 0.249 0.249) 0.431 2.640 ( 0.249 0.249 0.249) 0.431 2.685 ( -0.118 -0.118 -0.118) 0.204 2.685 ( -0.118 -0.118 -0.118) 0.204 2.685 ( 0.118 0.118 0.118) 0.204 2.685 ( 0.118 0.118 0.118) 0.204 2.848 ( -0.251 -0.251 -0.251) 0.434 2.848 ( -0.251 -0.251 -0.251) 0.434 2.848 ( 0.251 0.251 0.251) 0.434 2.848 ( 0.251 0.251 0.251) 0.434 2.938 ( -0.310 -0.310 -0.310) 0.536 2.938 ( -0.310 -0.310 -0.310) 0.536 2.938 ( 0.310 0.310 0.310) 0.536 2.938 ( 0.310 0.310 0.310) 0.536 3.106 ( -0.030 -0.030 -0.030) 0.052 3.106 ( -0.030 -0.030 -0.030) 0.052 3.106 ( 0.030 0.030 0.030) 0.052 3.106 ( 0.030 0.030 0.030) 0.052 3.134 ( -0.407 -0.407 -0.407) 0.704 3.134 ( -0.407 -0.407 -0.407) 0.704 3.134 ( 0.407 0.407 0.407) 0.704 3.134 ( 0.407 0.407 0.407) 0.704 3.242 ( -0.383 -0.383 -0.383) 0.663 3.242 ( -0.383 -0.383 -0.383) 0.663 3.242 ( 0.383 0.383 0.383) 0.663 3.242 ( 0.383 0.383 0.383) 0.663 3.447 ( -0.417 -0.417 -0.417) 0.722 3.447 ( -0.417 -0.417 -0.417) 0.722 3.447 ( 0.417 0.417 0.417) 0.722 3.447 ( 0.417 0.417 0.417) 0.722 4.054 ( -0.079 -0.079 -0.079) 0.136 4.054 ( -0.079 -0.079 -0.079) 0.136 4.054 ( 0.079 0.079 0.079) 0.136 4.054 ( 0.079 0.079 0.079) 0.136 4.117 ( -0.640 -0.640 -0.640) 1.108 4.117 ( -0.640 -0.640 -0.640) 1.108 4.117 ( 0.640 0.640 0.640) 1.108 4.117 ( 0.640 0.640 0.640) 1.108 4.179 ( -0.080 -0.080 -0.080) 0.138 4.179 ( -0.080 -0.080 -0.080) 0.138 4.179 ( 0.080 0.080 0.080) 0.138 4.179 ( 0.080 0.080 0.080) 0.138 4.778 ( -0.105 -0.105 -0.105) 0.183 4.778 ( -0.105 -0.105 -0.105) 0.183 4.778 ( 0.105 0.105 0.105) 0.183 4.778 ( 0.105 0.105 0.105) 0.183 6.803 ( -0.050 -0.050 -0.050) 0.086 6.803 ( -0.050 -0.050 -0.050) 0.086 6.803 ( 0.050 0.050 0.050) 0.086 6.803 ( 0.050 0.050 0.050) 0.086 9.684 ( -0.026 -0.026 -0.026) 0.044 9.684 ( -0.026 -0.026 -0.026) 0.044 9.684 ( 0.026 0.026 0.026) 0.044 9.684 ( 0.026 0.026 0.026) 0.044 9.863 ( -0.167 -0.167 -0.167) 0.290 9.863 ( -0.167 -0.167 -0.167) 0.290 9.863 ( 0.167 0.167 0.167) 0.290 9.863 ( 0.167 0.167 0.167) 0.290 10.119 ( -0.112 -0.112 -0.112) 0.194 10.119 ( -0.112 -0.112 -0.112) 0.194 10.119 ( 0.112 0.112 0.112) 0.194 10.119 ( 0.112 0.112 0.112) 0.194 10.582 ( -0.198 -0.198 -0.198) 0.343 10.582 ( -0.198 -0.198 -0.198) 0.343 10.582 ( 0.198 0.198 0.198) 0.343 10.582 ( 0.198 0.198 0.198) 0.343 10.649 ( -0.164 -0.164 -0.164) 0.285 10.649 ( -0.164 -0.164 -0.164) 0.285 10.649 ( 0.164 0.164 0.164) 0.285 10.649 ( 0.164 0.164 0.164) 0.285 10.919 ( -0.231 -0.231 -0.231) 0.400 10.919 ( -0.231 -0.231 -0.231) 0.400 10.919 ( 0.231 0.231 0.231) 0.400 10.919 ( 0.231 0.231 0.231) 0.400 10.958 ( -0.859 -0.859 -0.859) 1.489 10.958 ( -0.859 -0.859 -0.859) 1.489 10.958 ( 0.859 0.859 0.859) 1.489 10.958 ( 0.859 0.859 0.859) 1.489 11.124 ( -0.200 -0.200 -0.200) 0.346 11.124 ( -0.200 -0.200 -0.200) 0.346 11.124 ( 0.200 0.200 0.200) 0.346 11.124 ( 0.200 0.200 0.200) 0.346 11.326 ( -0.317 -0.317 -0.317) 0.548 11.326 ( -0.317 -0.317 -0.317) 0.548 11.326 ( 0.317 0.317 0.317) 0.548 11.326 ( 0.317 0.317 0.317) 0.548 11.436 ( -0.212 -0.212 -0.212) 0.367 11.436 ( -0.212 -0.212 -0.212) 0.367 11.436 ( 0.212 0.212 0.212) 0.367 11.436 ( 0.212 0.212 0.212) 0.367 14.132 ( -0.019 -0.019 -0.019) 0.033 14.132 ( -0.019 -0.019 -0.019) 0.033 14.132 ( 0.019 0.019 0.019) 0.033 14.132 ( 0.019 0.019 0.019) 0.033 =================== 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 3/13824 10.0 6.147 6.147 6.147 0.000 0.000 0.000 3/13824 20.0 1.447 1.447 1.447 0.000 0.000 0.000 3/13824 30.0 0.771 0.771 0.771 0.000 0.000 0.000 3/13824 40.0 0.535 0.535 0.535 0.000 0.000 0.000 3/13824 50.0 0.418 0.418 0.418 0.000 0.000 0.000 3/13824 60.0 0.347 0.347 0.347 0.000 0.000 0.000 3/13824 70.0 0.299 0.299 0.299 0.000 0.000 0.000 3/13824 80.0 0.263 0.263 0.263 0.000 0.000 0.000 3/13824 90.0 0.236 0.236 0.236 0.000 0.000 0.000 3/13824 100.0 0.214 0.214 0.214 0.000 0.000 0.000 3/13824 110.0 0.196 0.196 0.196 0.000 0.000 0.000 3/13824 120.0 0.181 0.181 0.181 0.000 0.000 0.000 3/13824 130.0 0.168 0.168 0.168 0.000 0.000 0.000 3/13824 140.0 0.157 0.157 0.157 0.000 0.000 0.000 3/13824 150.0 0.147 0.147 0.147 0.000 0.000 0.000 3/13824 160.0 0.139 0.139 0.139 0.000 0.000 0.000 3/13824 170.0 0.131 0.131 0.131 0.000 0.000 0.000 3/13824 180.0 0.124 0.124 0.124 0.000 0.000 0.000 3/13824 190.0 0.118 0.118 0.118 0.000 0.000 0.000 3/13824 200.0 0.113 0.113 0.113 0.000 0.000 0.000 3/13824 210.0 0.108 0.108 0.108 0.000 0.000 0.000 3/13824 220.0 0.103 0.103 0.103 0.000 0.000 0.000 3/13824 230.0 0.099 0.099 0.099 0.000 0.000 0.000 3/13824 240.0 0.095 0.095 0.095 0.000 0.000 0.000 3/13824 250.0 0.091 0.091 0.091 0.000 0.000 0.000 3/13824 260.0 0.088 0.088 0.088 0.000 0.000 0.000 3/13824 270.0 0.085 0.085 0.085 0.000 0.000 0.000 3/13824 280.0 0.082 0.082 0.082 0.000 0.000 0.000 3/13824 290.0 0.079 0.079 0.079 0.000 0.000 0.000 3/13824 300.0 0.077 0.077 0.077 0.000 0.000 0.000 3/13824 310.0 0.074 0.074 0.074 0.000 0.000 0.000 3/13824 320.0 0.072 0.072 0.072 0.000 0.000 0.000 3/13824 330.0 0.070 0.070 0.070 0.000 0.000 0.000 3/13824 340.0 0.068 0.068 0.068 0.000 0.000 0.000 3/13824 350.0 0.066 0.066 0.066 0.000 0.000 0.000 3/13824 360.0 0.064 0.064 0.064 0.000 0.000 0.000 3/13824 370.0 0.062 0.062 0.062 0.000 0.000 0.000 3/13824 380.0 0.061 0.061 0.061 0.000 0.000 0.000 3/13824 390.0 0.059 0.059 0.059 0.000 0.000 0.000 3/13824 400.0 0.058 0.058 0.058 0.000 0.000 0.000 3/13824 410.0 0.056 0.056 0.056 0.000 0.000 0.000 3/13824 420.0 0.055 0.055 0.055 0.000 0.000 0.000 3/13824 430.0 0.054 0.054 0.054 0.000 0.000 0.000 3/13824 440.0 0.053 0.053 0.053 0.000 0.000 0.000 3/13824 450.0 0.052 0.052 0.052 0.000 0.000 0.000 3/13824 460.0 0.050 0.050 0.050 0.000 0.000 0.000 3/13824 470.0 0.049 0.049 0.049 0.000 0.000 0.000 3/13824 480.0 0.048 0.048 0.048 0.000 0.000 0.000 3/13824 490.0 0.047 0.047 0.047 0.000 0.000 0.000 3/13824 500.0 0.046 0.046 0.046 0.000 0.000 0.000 3/13824 510.0 0.046 0.046 0.046 0.000 0.000 0.000 3/13824 520.0 0.045 0.045 0.045 0.000 0.000 0.000 3/13824 530.0 0.044 0.044 0.044 0.000 0.000 0.000 3/13824 540.0 0.043 0.043 0.043 0.000 0.000 0.000 3/13824 550.0 0.042 0.042 0.042 0.000 0.000 0.000 3/13824 560.0 0.042 0.042 0.042 0.000 0.000 0.000 3/13824 570.0 0.041 0.041 0.041 0.000 0.000 0.000 3/13824 580.0 0.040 0.040 0.040 0.000 0.000 0.000 3/13824 590.0 0.039 0.039 0.039 0.000 0.000 0.000 3/13824 600.0 0.039 0.039 0.039 0.000 0.000 0.000 3/13824 610.0 0.038 0.038 0.038 0.000 0.000 0.000 3/13824 620.0 0.038 0.038 0.038 0.000 0.000 0.000 3/13824 630.0 0.037 0.037 0.037 0.000 0.000 0.000 3/13824 640.0 0.036 0.036 0.036 0.000 0.000 0.000 3/13824 650.0 0.036 0.036 0.036 0.000 0.000 0.000 3/13824 660.0 0.035 0.035 0.035 0.000 0.000 0.000 3/13824 670.0 0.035 0.035 0.035 0.000 0.000 0.000 3/13824 680.0 0.034 0.034 0.034 0.000 0.000 0.000 3/13824 690.0 0.034 0.034 0.034 0.000 0.000 0.000 3/13824 700.0 0.033 0.033 0.033 0.000 0.000 0.000 3/13824 710.0 0.033 0.033 0.033 0.000 0.000 0.000 3/13824 720.0 0.032 0.032 0.032 0.000 0.000 0.000 3/13824 730.0 0.032 0.032 0.032 0.000 0.000 0.000 3/13824 740.0 0.032 0.032 0.032 0.000 0.000 0.000 3/13824 750.0 0.031 0.031 0.031 0.000 0.000 0.000 3/13824 760.0 0.031 0.031 0.031 0.000 0.000 0.000 3/13824 770.0 0.030 0.030 0.030 0.000 0.000 0.000 3/13824 780.0 0.030 0.030 0.030 0.000 0.000 0.000 3/13824 790.0 0.030 0.030 0.030 0.000 0.000 0.000 3/13824 800.0 0.029 0.029 0.029 0.000 0.000 0.000 3/13824 810.0 0.029 0.029 0.029 0.000 0.000 0.000 3/13824 820.0 0.028 0.028 0.028 0.000 0.000 0.000 3/13824 830.0 0.028 0.028 0.028 0.000 0.000 0.000 3/13824 840.0 0.028 0.028 0.028 0.000 0.000 0.000 3/13824 850.0 0.027 0.027 0.027 0.000 0.000 0.000 3/13824 860.0 0.027 0.027 0.027 0.000 0.000 0.000 3/13824 870.0 0.027 0.027 0.027 0.000 0.000 0.000 3/13824 880.0 0.027 0.027 0.027 0.000 0.000 0.000 3/13824 890.0 0.026 0.026 0.026 0.000 0.000 0.000 3/13824 900.0 0.026 0.026 0.026 0.000 0.000 0.000 3/13824 910.0 0.026 0.026 0.026 0.000 0.000 0.000 3/13824 920.0 0.025 0.025 0.025 0.000 0.000 0.000 3/13824 930.0 0.025 0.025 0.025 0.000 0.000 0.000 3/13824 940.0 0.025 0.025 0.025 0.000 0.000 0.000 3/13824 950.0 0.025 0.025 0.025 0.000 0.000 0.000 3/13824 960.0 0.024 0.024 0.024 0.000 0.000 0.000 3/13824 970.0 0.024 0.024 0.024 0.000 0.000 0.000 3/13824 980.0 0.024 0.024 0.024 0.000 0.000 0.000 3/13824 990.0 0.024 0.024 0.024 0.000 0.000 0.000 3/13824 1000.0 0.023 0.023 0.023 0.000 0.000 0.000 3/13824 Thermal conductivity related properties were written into "kappa-m444.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 18:53:45]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|