----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 03:46:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbcn (60) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.135540570000000 0.000000000000000 0.000000000000000 b 0.000000000000000 26.575851429999997 0.000000000000000 c 0.000000000000000 0.000000000000000 7.895222589999999 Atomic positions (fractional): *1 Sr 0.00000000000000 0.38043386125213 0.75000000000000 87.620 2 Sr 0.00000000000000 0.61956613874787 0.25000000000000 87.620 3 Sr 0.50000000000000 0.88043386125213 0.75000000000000 87.620 4 Sr 0.50000000000000 0.11956613874787 0.25000000000000 87.620 *5 Ca 0.00000000000000 0.04703516105414 0.75000000000000 40.078 *6 Ca 0.00000000000000 0.28637029606819 0.25000000000000 40.078 7 Ca 0.00000000000000 0.71362970393181 0.75000000000000 40.078 8 Ca 0.00000000000000 0.95296483894586 0.25000000000000 40.078 9 Ca 0.50000000000000 0.21362970393181 0.75000000000000 40.078 10 Ca 0.50000000000000 0.78637029606819 0.25000000000000 40.078 11 Ca 0.50000000000000 0.54703516105414 0.75000000000000 40.078 12 Ca 0.50000000000000 0.45296483894586 0.25000000000000 40.078 *13 I 0.75728791392826 0.03429063762017 0.42946276529230 126.904 14 I 0.75728791392826 0.96570936237983 0.92946276529230 126.904 *15 I 0.75162533222929 0.20625541959999 0.43005948716443 126.904 16 I 0.75162533222929 0.79374458040000 0.93005948716443 126.904 *17 I 0.74868054571304 0.36937042783891 0.41072350319049 126.904 18 I 0.74868054571304 0.63062957216109 0.91072350319049 126.904 19 I 0.75131945428696 0.13062957216109 0.91072350319049 126.904 20 I 0.75131945428696 0.86937042783891 0.41072350319049 126.904 21 I 0.74837466777071 0.29374458040001 0.93005948716443 126.904 22 I 0.74837466777071 0.70625541960000 0.43005948716443 126.904 23 I 0.74271208607174 0.46570936237983 0.92946276529230 126.904 24 I 0.74271208607174 0.53429063762017 0.42946276529230 126.904 25 I 0.25728791392826 0.53429063762017 0.07053723470770 126.904 26 I 0.25728791392826 0.46570936237983 0.57053723470770 126.904 27 I 0.25162533222929 0.29374458040001 0.56994051283557 126.904 28 I 0.25162533222929 0.70625541960000 0.06994051283557 126.904 29 I 0.24868054571304 0.86937042783891 0.08927649680951 126.904 30 I 0.24868054571304 0.13062957216109 0.58927649680951 126.904 31 I 0.25131945428696 0.36937042783891 0.08927649680951 126.904 32 I 0.25131945428696 0.63062957216109 0.58927649680951 126.904 33 I 0.24837466777071 0.20625541959999 0.06994051283557 126.904 34 I 0.24837466777071 0.79374458040000 0.56994051283557 126.904 35 I 0.24271208607174 0.03429063762017 0.07053723470770 126.904 36 I 0.24271208607174 0.96570936237983 0.57053723470770 126.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.135540570000000 0.000000000000000 0.000000000000000 b 0.000000000000000 26.575851429999997 0.000000000000000 c 0.000000000000000 0.000000000000000 7.895222589999999 Atomic positions (fractional): *1 Sr 0.00000000000000 0.38043386125213 0.75000000000000 87.620 > 1 2 Sr 0.00000000000000 0.61956613874787 0.25000000000000 87.620 > 2 3 Sr 0.50000000000000 0.88043386125213 0.75000000000000 87.620 > 3 4 Sr 0.50000000000000 0.11956613874787 0.25000000000000 87.620 > 4 *5 Ca 0.00000000000000 0.04703516105414 0.75000000000000 40.078 > 5 *6 Ca 0.00000000000000 0.28637029606819 0.25000000000000 40.078 > 6 7 Ca 0.00000000000000 0.71362970393181 0.75000000000000 40.078 > 7 8 Ca 0.00000000000000 0.95296483894586 0.25000000000000 40.078 > 8 9 Ca 0.50000000000000 0.21362970393181 0.75000000000000 40.078 > 9 10 Ca 0.50000000000000 0.78637029606819 0.25000000000000 40.078 > 10 11 Ca 0.50000000000000 0.54703516105414 0.75000000000000 40.078 > 11 12 Ca 0.50000000000000 0.45296483894586 0.25000000000000 40.078 > 12 *13 I 0.75728791392826 0.03429063762017 0.42946276529230 126.904 > 13 14 I 0.75728791392826 0.96570936237983 0.92946276529230 126.904 > 14 *15 I 0.75162533222929 0.20625541959999 0.43005948716443 126.904 > 15 16 I 0.75162533222929 0.79374458040000 0.93005948716443 126.904 > 16 *17 I 0.74868054571304 0.36937042783891 0.41072350319049 126.904 > 17 18 I 0.74868054571304 0.63062957216109 0.91072350319049 126.904 > 18 19 I 0.75131945428696 0.13062957216109 0.91072350319049 126.904 > 19 20 I 0.75131945428696 0.86937042783891 0.41072350319049 126.904 > 20 21 I 0.74837466777071 0.29374458040001 0.93005948716443 126.904 > 21 22 I 0.74837466777071 0.70625541960000 0.43005948716443 126.904 > 22 23 I 0.74271208607174 0.46570936237983 0.92946276529230 126.904 > 23 24 I 0.74271208607174 0.53429063762017 0.42946276529230 126.904 > 24 25 I 0.25728791392826 0.53429063762017 0.07053723470770 126.904 > 25 26 I 0.25728791392826 0.46570936237983 0.57053723470770 126.904 > 26 27 I 0.25162533222929 0.29374458040001 0.56994051283557 126.904 > 27 28 I 0.25162533222929 0.70625541960000 0.06994051283557 126.904 > 28 29 I 0.24868054571304 0.86937042783891 0.08927649680951 126.904 > 29 30 I 0.24868054571304 0.13062957216109 0.58927649680951 126.904 > 30 31 I 0.25131945428696 0.36937042783891 0.08927649680951 126.904 > 31 32 I 0.25131945428696 0.63062957216109 0.58927649680951 126.904 > 32 33 I 0.24837466777071 0.20625541959999 0.06994051283557 126.904 > 33 34 I 0.24837466777071 0.79374458040000 0.56994051283557 126.904 > 34 35 I 0.24271208607174 0.03429063762017 0.07053723470770 126.904 > 35 36 I 0.24271208607174 0.96570936237983 0.57053723470770 126.904 > 36 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.271081140000000 0.000000000000000 0.000000000000000 b 0.000000000000000 26.575851429999997 0.000000000000000 c 0.000000000000000 0.000000000000000 15.790445179999997 Atomic positions (fractional): *1 Sr 0.00000000000000 0.38043386125213 0.37500000000000 87.620 > 1 2 Sr 0.50000000000000 0.38043386125213 0.37500000000000 87.620 > 1 3 Sr 0.00000000000000 0.38043386125213 0.87500000000000 87.620 > 1 4 Sr 0.50000000000000 0.38043386125213 0.87500000000000 87.620 > 1 5 Sr 0.00000000000000 0.61956613874787 0.12500000000000 87.620 > 2 6 Sr 0.50000000000000 0.61956613874787 0.12500000000000 87.620 > 2 7 Sr 0.00000000000000 0.61956613874787 0.62500000000000 87.620 > 2 8 Sr 0.50000000000000 0.61956613874787 0.62500000000000 87.620 > 2 9 Sr 0.25000000000000 0.88043386125213 0.37500000000000 87.620 > 3 10 Sr 0.75000000000000 0.88043386125213 0.37500000000000 87.620 > 3 11 Sr 0.25000000000000 0.88043386125213 0.87500000000000 87.620 > 3 12 Sr 0.75000000000000 0.88043386125213 0.87500000000000 87.620 > 3 13 Sr 0.25000000000000 0.11956613874787 0.12500000000000 87.620 > 4 14 Sr 0.75000000000000 0.11956613874787 0.12500000000000 87.620 > 4 15 Sr 0.25000000000000 0.11956613874787 0.62500000000000 87.620 > 4 16 Sr 0.75000000000000 0.11956613874787 0.62500000000000 87.620 > 4 *17 Ca 0.00000000000000 0.04703516105414 0.37500000000000 40.078 > 5 18 Ca 0.50000000000000 0.04703516105414 0.37500000000000 40.078 > 5 19 Ca 0.00000000000000 0.04703516105414 0.87500000000000 40.078 > 5 20 Ca 0.50000000000000 0.04703516105414 0.87500000000000 40.078 > 5 *21 Ca 0.00000000000000 0.28637029606819 0.12500000000000 40.078 > 6 22 Ca 0.50000000000000 0.28637029606819 0.12500000000000 40.078 > 6 23 Ca 0.00000000000000 0.28637029606819 0.62500000000000 40.078 > 6 24 Ca 0.50000000000000 0.28637029606819 0.62500000000000 40.078 > 6 25 Ca 0.00000000000000 0.71362970393181 0.37500000000000 40.078 > 7 26 Ca 0.50000000000000 0.71362970393181 0.37500000000000 40.078 > 7 27 Ca 0.00000000000000 0.71362970393181 0.87500000000000 40.078 > 7 28 Ca 0.50000000000000 0.71362970393181 0.87500000000000 40.078 > 7 29 Ca 0.00000000000000 0.95296483894586 0.12500000000000 40.078 > 8 30 Ca 0.50000000000000 0.95296483894586 0.12500000000000 40.078 > 8 31 Ca 0.00000000000000 0.95296483894586 0.62500000000000 40.078 > 8 32 Ca 0.50000000000000 0.95296483894586 0.62500000000000 40.078 > 8 33 Ca 0.25000000000000 0.21362970393181 0.37500000000000 40.078 > 9 34 Ca 0.75000000000000 0.21362970393181 0.37500000000000 40.078 > 9 35 Ca 0.25000000000000 0.21362970393181 0.87500000000000 40.078 > 9 36 Ca 0.75000000000000 0.21362970393181 0.87500000000000 40.078 > 9 37 Ca 0.25000000000000 0.78637029606819 0.12500000000000 40.078 > 10 38 Ca 0.75000000000000 0.78637029606819 0.12500000000000 40.078 > 10 39 Ca 0.25000000000000 0.78637029606819 0.62500000000000 40.078 > 10 40 Ca 0.75000000000000 0.78637029606819 0.62500000000000 40.078 > 10 41 Ca 0.25000000000000 0.54703516105414 0.37500000000000 40.078 > 11 42 Ca 0.75000000000000 0.54703516105414 0.37500000000000 40.078 > 11 43 Ca 0.25000000000000 0.54703516105414 0.87500000000000 40.078 > 11 44 Ca 0.75000000000000 0.54703516105414 0.87500000000000 40.078 > 11 45 Ca 0.25000000000000 0.45296483894586 0.12500000000000 40.078 > 12 46 Ca 0.75000000000000 0.45296483894586 0.12500000000000 40.078 > 12 47 Ca 0.25000000000000 0.45296483894586 0.62500000000000 40.078 > 12 48 Ca 0.75000000000000 0.45296483894586 0.62500000000000 40.078 > 12 *49 I 0.37864395696413 0.03429063762017 0.21473138264615 126.904 > 13 50 I 0.87864395696413 0.03429063762017 0.21473138264615 126.904 > 13 51 I 0.37864395696413 0.03429063762017 0.71473138264615 126.904 > 13 52 I 0.87864395696413 0.03429063762017 0.71473138264615 126.904 > 13 53 I 0.37864395696413 0.96570936237983 0.46473138264615 126.904 > 14 54 I 0.87864395696413 0.96570936237983 0.46473138264615 126.904 > 14 55 I 0.37864395696413 0.96570936237983 0.96473138264615 126.904 > 14 56 I 0.87864395696413 0.96570936237983 0.96473138264615 126.904 > 14 *57 I 0.37581266611465 0.20625541959999 0.21502974358222 126.904 > 15 58 I 0.87581266611465 0.20625541959999 0.21502974358222 126.904 > 15 59 I 0.37581266611465 0.20625541959999 0.71502974358222 126.904 > 15 60 I 0.87581266611465 0.20625541959999 0.71502974358222 126.904 > 15 61 I 0.37581266611465 0.79374458040000 0.46502974358222 126.904 > 16 62 I 0.87581266611465 0.79374458040000 0.46502974358222 126.904 > 16 63 I 0.37581266611465 0.79374458040000 0.96502974358222 126.904 > 16 64 I 0.87581266611465 0.79374458040000 0.96502974358222 126.904 > 16 *65 I 0.37434027285652 0.36937042783891 0.20536175159525 126.904 > 17 66 I 0.87434027285652 0.36937042783891 0.20536175159525 126.904 > 17 67 I 0.37434027285652 0.36937042783891 0.70536175159525 126.904 > 17 68 I 0.87434027285652 0.36937042783891 0.70536175159525 126.904 > 17 69 I 0.37434027285652 0.63062957216109 0.45536175159525 126.904 > 18 70 I 0.87434027285652 0.63062957216109 0.45536175159525 126.904 > 18 71 I 0.37434027285652 0.63062957216109 0.95536175159525 126.904 > 18 72 I 0.87434027285652 0.63062957216109 0.95536175159525 126.904 > 18 73 I 0.37565972714348 0.13062957216109 0.45536175159525 126.904 > 19 74 I 0.87565972714348 0.13062957216109 0.45536175159525 126.904 > 19 75 I 0.37565972714348 0.13062957216109 0.95536175159525 126.904 > 19 76 I 0.87565972714348 0.13062957216109 0.95536175159525 126.904 > 19 77 I 0.37565972714348 0.86937042783891 0.20536175159525 126.904 > 20 78 I 0.87565972714348 0.86937042783891 0.20536175159525 126.904 > 20 79 I 0.37565972714348 0.86937042783891 0.70536175159525 126.904 > 20 80 I 0.87565972714348 0.86937042783891 0.70536175159525 126.904 > 20 81 I 0.37418733388535 0.29374458040001 0.46502974358222 126.904 > 21 82 I 0.87418733388535 0.29374458040001 0.46502974358222 126.904 > 21 83 I 0.37418733388535 0.29374458040001 0.96502974358222 126.904 > 21 84 I 0.87418733388535 0.29374458040001 0.96502974358222 126.904 > 21 85 I 0.37418733388535 0.70625541960000 0.21502974358222 126.904 > 22 86 I 0.87418733388535 0.70625541960000 0.21502974358222 126.904 > 22 87 I 0.37418733388535 0.70625541960000 0.71502974358222 126.904 > 22 88 I 0.87418733388535 0.70625541960000 0.71502974358222 126.904 > 22 89 I 0.37135604303587 0.46570936237983 0.46473138264615 126.904 > 23 90 I 0.87135604303587 0.46570936237983 0.46473138264615 126.904 > 23 91 I 0.37135604303587 0.46570936237983 0.96473138264615 126.904 > 23 92 I 0.87135604303587 0.46570936237983 0.96473138264615 126.904 > 23 93 I 0.37135604303587 0.53429063762017 0.21473138264615 126.904 > 24 94 I 0.87135604303587 0.53429063762017 0.21473138264615 126.904 > 24 95 I 0.37135604303587 0.53429063762017 0.71473138264615 126.904 > 24 96 I 0.87135604303587 0.53429063762017 0.71473138264615 126.904 > 24 97 I 0.12864395696413 0.53429063762017 0.03526861735385 126.904 > 25 98 I 0.62864395696413 0.53429063762017 0.03526861735385 126.904 > 25 99 I 0.12864395696413 0.53429063762017 0.53526861735385 126.904 > 25 100 I 0.62864395696413 0.53429063762017 0.53526861735385 126.904 > 25 101 I 0.12864395696413 0.46570936237983 0.28526861735385 126.904 > 26 102 I 0.62864395696413 0.46570936237983 0.28526861735385 126.904 > 26 103 I 0.12864395696413 0.46570936237983 0.78526861735385 126.904 > 26 104 I 0.62864395696413 0.46570936237983 0.78526861735385 126.904 > 26 105 I 0.12581266611465 0.29374458040001 0.28497025641778 126.904 > 27 106 I 0.62581266611465 0.29374458040001 0.28497025641778 126.904 > 27 107 I 0.12581266611465 0.29374458040001 0.78497025641778 126.904 > 27 108 I 0.62581266611465 0.29374458040001 0.78497025641778 126.904 > 27 109 I 0.12581266611465 0.70625541960000 0.03497025641778 126.904 > 28 110 I 0.62581266611465 0.70625541960000 0.03497025641778 126.904 > 28 111 I 0.12581266611465 0.70625541960000 0.53497025641778 126.904 > 28 112 I 0.62581266611465 0.70625541960000 0.53497025641778 126.904 > 28 113 I 0.12434027285652 0.86937042783891 0.04463824840475 126.904 > 29 114 I 0.62434027285652 0.86937042783891 0.04463824840475 126.904 > 29 115 I 0.12434027285652 0.86937042783891 0.54463824840475 126.904 > 29 116 I 0.62434027285652 0.86937042783891 0.54463824840475 126.904 > 29 117 I 0.12434027285652 0.13062957216109 0.29463824840475 126.904 > 30 118 I 0.62434027285652 0.13062957216109 0.29463824840475 126.904 > 30 119 I 0.12434027285652 0.13062957216109 0.79463824840475 126.904 > 30 120 I 0.62434027285652 0.13062957216109 0.79463824840475 126.904 > 30 121 I 0.12565972714348 0.36937042783891 0.04463824840475 126.904 > 31 122 I 0.62565972714348 0.36937042783891 0.04463824840475 126.904 > 31 123 I 0.12565972714348 0.36937042783891 0.54463824840475 126.904 > 31 124 I 0.62565972714348 0.36937042783891 0.54463824840475 126.904 > 31 125 I 0.12565972714348 0.63062957216109 0.29463824840475 126.904 > 32 126 I 0.62565972714348 0.63062957216109 0.29463824840475 126.904 > 32 127 I 0.12565972714348 0.63062957216109 0.79463824840475 126.904 > 32 128 I 0.62565972714348 0.63062957216109 0.79463824840475 126.904 > 32 129 I 0.12418733388535 0.20625541959999 0.03497025641778 126.904 > 33 130 I 0.62418733388535 0.20625541959999 0.03497025641778 126.904 > 33 131 I 0.12418733388535 0.20625541959999 0.53497025641778 126.904 > 33 132 I 0.62418733388535 0.20625541959999 0.53497025641778 126.904 > 33 133 I 0.12418733388535 0.79374458040000 0.28497025641778 126.904 > 34 134 I 0.62418733388535 0.79374458040000 0.28497025641778 126.904 > 34 135 I 0.12418733388535 0.79374458040000 0.78497025641778 126.904 > 34 136 I 0.62418733388535 0.79374458040000 0.78497025641778 126.904 > 34 137 I 0.12135604303587 0.03429063762017 0.03526861735385 126.904 > 35 138 I 0.62135604303587 0.03429063762017 0.03526861735385 126.904 > 35 139 I 0.12135604303587 0.03429063762017 0.53526861735385 126.904 > 35 140 I 0.62135604303587 0.03429063762017 0.53526861735385 126.904 > 35 141 I 0.12135604303587 0.96570936237983 0.28526861735385 126.904 > 36 142 I 0.62135604303587 0.96570936237983 0.28526861735385 126.904 > 36 143 I 0.12135604303587 0.96570936237983 0.78526861735385 126.904 > 36 144 I 0.62135604303587 0.96570936237983 0.78526861735385 126.904 > 36 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.8482241 0.0000000 0.0000000 0.0000000 3.8645363 0.0000000 0.0000000 0.0000000 3.8717444 -------------------------- Born effective charges -------------------------- 1 Sr 2.3260889 0.0000000 -0.1320775 0.0000000 2.5083272 0.0000000 -0.0288474 0.0000000 2.5899962 2 Sr 2.3260889 0.0000000 -0.1320775 0.0000000 2.5083272 0.0000000 -0.0288474 0.0000000 2.5899962 3 Sr 2.3260889 0.0000000 0.1320775 0.0000000 2.5083272 0.0000000 0.0288474 0.0000000 2.5899962 4 Sr 2.3260889 0.0000000 0.1320775 0.0000000 2.5083272 0.0000000 0.0288474 0.0000000 2.5899962 5 Ca 2.2878563 0.0000000 -0.1480331 0.0000000 2.4958847 0.0000000 -0.0286601 0.0000000 2.5087083 6 Ca 2.4176570 0.0000000 -0.1581572 0.0000000 2.4339429 0.0000000 -0.0296904 0.0000000 2.5207699 7 Ca 2.4176570 0.0000000 -0.1581572 0.0000000 2.4339429 0.0000000 -0.0296904 0.0000000 2.5207699 8 Ca 2.2878563 0.0000000 -0.1480331 0.0000000 2.4958847 0.0000000 -0.0286601 0.0000000 2.5087083 9 Ca 2.4176570 0.0000000 0.1581572 0.0000000 2.4339429 0.0000000 0.0296904 0.0000000 2.5207699 10 Ca 2.4176570 0.0000000 0.1581572 0.0000000 2.4339429 0.0000000 0.0296904 0.0000000 2.5207699 11 Ca 2.2878563 0.0000000 0.1480331 0.0000000 2.4958847 0.0000000 0.0286601 0.0000000 2.5087083 12 Ca 2.2878563 0.0000000 0.1480331 0.0000000 2.4958847 0.0000000 0.0286601 0.0000000 2.5087083 13 I -1.1459827 0.5029793 -0.3454173 0.5150974 -1.2244305 -0.0449854 -0.3313111 -0.0704637 -1.2894881 14 I -1.1459827 -0.5029793 -0.3454173 -0.5150974 -1.2244305 0.0449854 -0.3313111 0.0704637 -1.2894881 15 I -1.1885398 -0.5433231 0.4217060 -0.5434235 -1.2193566 0.0147238 0.3970240 -0.0093938 -1.2885105 16 I -1.1885398 0.5433231 0.4217060 0.5434235 -1.2193566 -0.0147238 0.3970240 0.0093938 -1.2885105 17 I -1.1812786 0.5889697 -0.3400039 0.5837381 -1.2752902 -0.0066209 -0.3242075 -0.0372195 -1.2317387 18 I -1.1812786 -0.5889697 -0.3400039 -0.5837381 -1.2752902 0.0066209 -0.3242075 0.0372195 -1.2317387 19 I -1.1812786 0.5889697 0.3400039 0.5837381 -1.2752902 0.0066209 0.3242075 0.0372195 -1.2317387 20 I -1.1812786 -0.5889697 0.3400039 -0.5837381 -1.2752902 -0.0066209 0.3242075 -0.0372195 -1.2317387 21 I -1.1885398 -0.5433231 -0.4217060 -0.5434235 -1.2193566 -0.0147238 -0.3970240 0.0093938 -1.2885105 22 I -1.1885398 0.5433231 -0.4217060 0.5434235 -1.2193566 0.0147238 -0.3970240 -0.0093938 -1.2885105 23 I -1.1459827 0.5029793 0.3454173 0.5150974 -1.2244305 0.0449854 0.3313111 0.0704637 -1.2894881 24 I -1.1459827 -0.5029793 0.3454173 -0.5150974 -1.2244305 -0.0449854 0.3313111 -0.0704637 -1.2894881 25 I -1.1459827 0.5029793 0.3454173 0.5150974 -1.2244305 0.0449854 0.3313111 0.0704637 -1.2894881 26 I -1.1459827 -0.5029793 0.3454173 -0.5150974 -1.2244305 -0.0449854 0.3313111 -0.0704637 -1.2894881 27 I -1.1885398 0.5433231 -0.4217060 0.5434235 -1.2193566 0.0147238 -0.3970240 -0.0093938 -1.2885105 28 I -1.1885398 -0.5433231 -0.4217060 -0.5434235 -1.2193566 -0.0147238 -0.3970240 0.0093938 -1.2885105 29 I -1.1812786 0.5889697 0.3400039 0.5837381 -1.2752902 0.0066209 0.3242075 0.0372195 -1.2317387 30 I -1.1812786 -0.5889697 0.3400039 -0.5837381 -1.2752902 -0.0066209 0.3242075 -0.0372195 -1.2317387 31 I -1.1812786 -0.5889697 -0.3400039 -0.5837381 -1.2752902 0.0066209 -0.3242075 0.0372195 -1.2317387 32 I -1.1812786 0.5889697 -0.3400039 0.5837381 -1.2752902 -0.0066209 -0.3242075 -0.0372195 -1.2317387 33 I -1.1885398 0.5433231 0.4217060 0.5434235 -1.2193566 -0.0147238 0.3970240 0.0093938 -1.2885105 34 I -1.1885398 -0.5433231 0.4217060 -0.5434235 -1.2193566 0.0147238 0.3970240 -0.0093938 -1.2885105 35 I -1.1459827 -0.5029793 -0.3454173 -0.5150974 -1.2244305 0.0449854 -0.3313111 0.0704637 -1.2894881 36 I -1.1459827 0.5029793 -0.3454173 0.5150974 -1.2244305 -0.0449854 -0.3313111 -0.0704637 -1.2894881 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3033 Number of blocks in projector: 3033 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 666 Use submatrix version of eigh solver. (1) Block: 500 / 666 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 666 / 666 (1) 157 eigenvectors found. (1) Complementary block size: 21 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 630 Use submatrix version of eigh solver. (1) Block: 500 / 630 (2) Block: 250 / 500 (2) 244 eigenvectors found. (2) Block: 500 / 500 (2) 244 eigenvectors found. (2) Complementary block size: 12 (2) Compute compressed projector. (2) Use standard solver. (2) 6 eigenvectors found. (1) 494 eigenvectors found. (1) Block: 630 / 630 (1) 124 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 6 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 630 Use submatrix version of eigh solver. (1) Block: 500 / 630 (2) Block: 250 / 500 (2) 244 eigenvectors found. (2) Block: 500 / 500 (2) 244 eigenvectors found. (2) Complementary block size: 12 (2) Compute compressed projector. (2) Use standard solver. (2) 6 eigenvectors found. (1) 494 eigenvectors found. (1) Block: 630 / 630 (1) 124 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 6 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 369 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 369 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 369 Use standard eigh solver. Tree of FC basis block matrices: - (3033, 2991), data: False |-- (369, 363), data: True |-- (369, 363), data: True |-- (369, 363), data: True |-- (630, 624), data: False |-- (630, 6), data: (630, 12) @ (12, 6) |-- (130, 124), data: True |-- (500, 494), data: False |-- (500, 6), data: (500, 12) @ (12, 6) |-- (250, 244), data: True |-- (250, 244), data: True |-- (630, 624), data: False |-- (630, 6), data: (630, 12) @ (12, 6) |-- (130, 124), data: True |-- (500, 494), data: False |-- (500, 6), data: (500, 12) @ (12, 6) |-- (250, 244), data: True |-- (250, 244), data: True |-- (666, 654), data: False |-- (666, 9), data: (666, 21) @ (21, 9) |-- (166, 157), data: True |-- (500, 488), data: False |-- (500, 12), data: (500, 24) @ (24, 12) |-- (250, 238), data: True |-- (250, 238), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 100 / 560 - Time: 1.057 Solver_block: 200 / 560 - Time: 1.027 Solver_block: 300 / 560 - Time: 1.010 Solver_block: 400 / 560 - Time: 1.012 Solver_block: 500 / 560 - Time: 1.025 Solver_block: 560 / 560 - Time: 0.661 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 5.915 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 432/432 Permutation basis: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3033 Number of blocks in projector: 3033 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 666 Use submatrix version of eigh solver. (1) Block: 500 / 666 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 666 / 666 (1) 157 eigenvectors found. (1) Complementary block size: 21 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 630 Use submatrix version of eigh solver. (1) Block: 500 / 630 (2) Block: 250 / 500 (2) 244 eigenvectors found. (2) Block: 500 / 500 (2) 244 eigenvectors found. (2) Complementary block size: 12 (2) Compute compressed projector. (2) Use standard solver. (2) 6 eigenvectors found. (1) 494 eigenvectors found. (1) Block: 630 / 630 (1) 124 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 6 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 630 Use submatrix version of eigh solver. (1) Block: 500 / 630 (2) Block: 250 / 500 (2) 244 eigenvectors found. (2) Block: 500 / 500 (2) 244 eigenvectors found. (2) Complementary block size: 12 (2) Compute compressed projector. (2) Use standard solver. (2) 6 eigenvectors found. (1) 494 eigenvectors found. (1) Block: 630 / 630 (1) 124 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 6 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 369 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 369 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 369 Use standard eigh solver. Tree of FC basis block matrices: - (3033, 2991), data: False |-- (369, 363), data: True |-- (369, 363), data: True |-- (369, 363), data: True |-- (630, 624), data: False |-- (630, 6), data: (630, 12) @ (12, 6) |-- (130, 124), data: True |-- (500, 494), data: False |-- (500, 6), data: (500, 12) @ (12, 6) |-- (250, 244), data: True |-- (250, 244), data: True |-- (630, 624), data: False |-- (630, 6), data: (630, 12) @ (12, 6) |-- (130, 124), data: True |-- (500, 494), data: False |-- (500, 6), data: (500, 12) @ (12, 6) |-- (250, 244), data: True |-- (250, 244), data: True |-- (666, 654), data: False |-- (666, 9), data: (666, 21) @ (21, 9) |-- (166, 157), data: True |-- (500, 488), data: False |-- (500, 12), data: (500, 24) @ (24, 12) |-- (250, 238), data: True |-- (250, 238), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-09 03:47:25]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 03:47:26]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbcn (60) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.135540570000000 0.000000000000000 0.000000000000000 b 0.000000000000000 26.575851429999997 0.000000000000000 c 0.000000000000000 0.000000000000000 7.895222589999999 Atomic positions (fractional): 1 Sr 0.00000000000000 0.38043386125213 0.75000000000000 87.620 2 Sr 0.00000000000000 0.61956613874787 0.25000000000000 87.620 3 Sr 0.50000000000000 0.88043386125213 0.75000000000000 87.620 4 Sr 0.50000000000000 0.11956613874787 0.25000000000000 87.620 5 Ca 0.00000000000000 0.04703516105414 0.75000000000000 40.078 6 Ca 0.00000000000000 0.28637029606819 0.25000000000000 40.078 7 Ca 0.00000000000000 0.71362970393181 0.75000000000000 40.078 8 Ca 0.00000000000000 0.95296483894586 0.25000000000000 40.078 9 Ca 0.50000000000000 0.21362970393181 0.75000000000000 40.078 10 Ca 0.50000000000000 0.78637029606819 0.25000000000000 40.078 11 Ca 0.50000000000000 0.54703516105414 0.75000000000000 40.078 12 Ca 0.50000000000000 0.45296483894586 0.25000000000000 40.078 13 I 0.75728791392826 0.03429063762017 0.42946276529230 126.904 14 I 0.75728791392826 0.96570936237983 0.92946276529230 126.904 15 I 0.75162533222929 0.20625541959999 0.43005948716443 126.904 16 I 0.75162533222929 0.79374458040000 0.93005948716443 126.904 17 I 0.74868054571304 0.36937042783891 0.41072350319049 126.904 18 I 0.74868054571304 0.63062957216109 0.91072350319049 126.904 19 I 0.75131945428696 0.13062957216109 0.91072350319049 126.904 20 I 0.75131945428696 0.86937042783891 0.41072350319049 126.904 21 I 0.74837466777071 0.29374458040001 0.93005948716443 126.904 22 I 0.74837466777071 0.70625541960000 0.43005948716443 126.904 23 I 0.74271208607174 0.46570936237983 0.92946276529230 126.904 24 I 0.74271208607174 0.53429063762017 0.42946276529230 126.904 25 I 0.25728791392826 0.53429063762017 0.07053723470770 126.904 26 I 0.25728791392826 0.46570936237983 0.57053723470770 126.904 27 I 0.25162533222929 0.29374458040001 0.56994051283557 126.904 28 I 0.25162533222929 0.70625541960000 0.06994051283557 126.904 29 I 0.24868054571304 0.86937042783891 0.08927649680951 126.904 30 I 0.24868054571304 0.13062957216109 0.58927649680951 126.904 31 I 0.25131945428696 0.36937042783891 0.08927649680951 126.904 32 I 0.25131945428696 0.63062957216109 0.58927649680951 126.904 33 I 0.24837466777071 0.20625541959999 0.06994051283557 126.904 34 I 0.24837466777071 0.79374458040000 0.56994051283557 126.904 35 I 0.24271208607174 0.03429063762017 0.07053723470770 126.904 36 I 0.24271208607174 0.96570936237983 0.57053723470770 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.271081140000000 0.000000000000000 0.000000000000000 b 0.000000000000000 26.575851429999997 0.000000000000000 c 0.000000000000000 0.000000000000000 15.790445179999997 Atomic positions (fractional): 1 Sr 0.00000000000000 0.38043386125213 0.37500000000000 87.620 > 1 2 Sr 0.50000000000000 0.38043386125213 0.37500000000000 87.620 > 1 3 Sr 0.00000000000000 0.38043386125213 0.87500000000000 87.620 > 1 4 Sr 0.50000000000000 0.38043386125213 0.87500000000000 87.620 > 1 5 Sr 0.00000000000000 0.61956613874787 0.12500000000000 87.620 > 5 6 Sr 0.50000000000000 0.61956613874787 0.12500000000000 87.620 > 5 7 Sr 0.00000000000000 0.61956613874787 0.62500000000000 87.620 > 5 8 Sr 0.50000000000000 0.61956613874787 0.62500000000000 87.620 > 5 9 Sr 0.25000000000000 0.88043386125213 0.37500000000000 87.620 > 9 10 Sr 0.75000000000000 0.88043386125213 0.37500000000000 87.620 > 9 11 Sr 0.25000000000000 0.88043386125213 0.87500000000000 87.620 > 9 12 Sr 0.75000000000000 0.88043386125213 0.87500000000000 87.620 > 9 13 Sr 0.25000000000000 0.11956613874787 0.12500000000000 87.620 > 13 14 Sr 0.75000000000000 0.11956613874787 0.12500000000000 87.620 > 13 15 Sr 0.25000000000000 0.11956613874787 0.62500000000000 87.620 > 13 16 Sr 0.75000000000000 0.11956613874787 0.62500000000000 87.620 > 13 17 Ca 0.00000000000000 0.04703516105414 0.37500000000000 40.078 > 17 18 Ca 0.50000000000000 0.04703516105414 0.37500000000000 40.078 > 17 19 Ca 0.00000000000000 0.04703516105414 0.87500000000000 40.078 > 17 20 Ca 0.50000000000000 0.04703516105414 0.87500000000000 40.078 > 17 21 Ca 0.00000000000000 0.28637029606819 0.12500000000000 40.078 > 21 22 Ca 0.50000000000000 0.28637029606819 0.12500000000000 40.078 > 21 23 Ca 0.00000000000000 0.28637029606819 0.62500000000000 40.078 > 21 24 Ca 0.50000000000000 0.28637029606819 0.62500000000000 40.078 > 21 25 Ca 0.00000000000000 0.71362970393181 0.37500000000000 40.078 > 25 26 Ca 0.50000000000000 0.71362970393181 0.37500000000000 40.078 > 25 27 Ca 0.00000000000000 0.71362970393181 0.87500000000000 40.078 > 25 28 Ca 0.50000000000000 0.71362970393181 0.87500000000000 40.078 > 25 29 Ca 0.00000000000000 0.95296483894586 0.12500000000000 40.078 > 29 30 Ca 0.50000000000000 0.95296483894586 0.12500000000000 40.078 > 29 31 Ca 0.00000000000000 0.95296483894586 0.62500000000000 40.078 > 29 32 Ca 0.50000000000000 0.95296483894586 0.62500000000000 40.078 > 29 33 Ca 0.25000000000000 0.21362970393181 0.37500000000000 40.078 > 33 34 Ca 0.75000000000000 0.21362970393181 0.37500000000000 40.078 > 33 35 Ca 0.25000000000000 0.21362970393181 0.87500000000000 40.078 > 33 36 Ca 0.75000000000000 0.21362970393181 0.87500000000000 40.078 > 33 37 Ca 0.25000000000000 0.78637029606819 0.12500000000000 40.078 > 37 38 Ca 0.75000000000000 0.78637029606819 0.12500000000000 40.078 > 37 39 Ca 0.25000000000000 0.78637029606819 0.62500000000000 40.078 > 37 40 Ca 0.75000000000000 0.78637029606819 0.62500000000000 40.078 > 37 41 Ca 0.25000000000000 0.54703516105414 0.37500000000000 40.078 > 41 42 Ca 0.75000000000000 0.54703516105414 0.37500000000000 40.078 > 41 43 Ca 0.25000000000000 0.54703516105414 0.87500000000000 40.078 > 41 44 Ca 0.75000000000000 0.54703516105414 0.87500000000000 40.078 > 41 45 Ca 0.25000000000000 0.45296483894586 0.12500000000000 40.078 > 45 46 Ca 0.75000000000000 0.45296483894586 0.12500000000000 40.078 > 45 47 Ca 0.25000000000000 0.45296483894586 0.62500000000000 40.078 > 45 48 Ca 0.75000000000000 0.45296483894586 0.62500000000000 40.078 > 45 49 I 0.37864395696413 0.03429063762017 0.21473138264615 126.904 > 49 50 I 0.87864395696413 0.03429063762017 0.21473138264615 126.904 > 49 51 I 0.37864395696413 0.03429063762017 0.71473138264615 126.904 > 49 52 I 0.87864395696413 0.03429063762017 0.71473138264615 126.904 > 49 53 I 0.37864395696413 0.96570936237983 0.46473138264615 126.904 > 53 54 I 0.87864395696413 0.96570936237983 0.46473138264615 126.904 > 53 55 I 0.37864395696413 0.96570936237983 0.96473138264615 126.904 > 53 56 I 0.87864395696413 0.96570936237983 0.96473138264615 126.904 > 53 57 I 0.37581266611465 0.20625541959999 0.21502974358222 126.904 > 57 58 I 0.87581266611465 0.20625541959999 0.21502974358222 126.904 > 57 59 I 0.37581266611465 0.20625541959999 0.71502974358222 126.904 > 57 60 I 0.87581266611465 0.20625541959999 0.71502974358222 126.904 > 57 61 I 0.37581266611465 0.79374458040000 0.46502974358222 126.904 > 61 62 I 0.87581266611465 0.79374458040000 0.46502974358222 126.904 > 61 63 I 0.37581266611465 0.79374458040000 0.96502974358222 126.904 > 61 64 I 0.87581266611465 0.79374458040000 0.96502974358222 126.904 > 61 65 I 0.37434027285652 0.36937042783891 0.20536175159525 126.904 > 65 66 I 0.87434027285652 0.36937042783891 0.20536175159525 126.904 > 65 67 I 0.37434027285652 0.36937042783891 0.70536175159525 126.904 > 65 68 I 0.87434027285652 0.36937042783891 0.70536175159525 126.904 > 65 69 I 0.37434027285652 0.63062957216109 0.45536175159525 126.904 > 69 70 I 0.87434027285652 0.63062957216109 0.45536175159525 126.904 > 69 71 I 0.37434027285652 0.63062957216109 0.95536175159525 126.904 > 69 72 I 0.87434027285652 0.63062957216109 0.95536175159525 126.904 > 69 73 I 0.37565972714348 0.13062957216109 0.45536175159525 126.904 > 73 74 I 0.87565972714348 0.13062957216109 0.45536175159525 126.904 > 73 75 I 0.37565972714348 0.13062957216109 0.95536175159525 126.904 > 73 76 I 0.87565972714348 0.13062957216109 0.95536175159525 126.904 > 73 77 I 0.37565972714348 0.86937042783891 0.20536175159525 126.904 > 77 78 I 0.87565972714348 0.86937042783891 0.20536175159525 126.904 > 77 79 I 0.37565972714348 0.86937042783891 0.70536175159525 126.904 > 77 80 I 0.87565972714348 0.86937042783891 0.70536175159525 126.904 > 77 81 I 0.37418733388535 0.29374458040001 0.46502974358222 126.904 > 81 82 I 0.87418733388535 0.29374458040001 0.46502974358222 126.904 > 81 83 I 0.37418733388535 0.29374458040001 0.96502974358222 126.904 > 81 84 I 0.87418733388535 0.29374458040001 0.96502974358222 126.904 > 81 85 I 0.37418733388535 0.70625541960000 0.21502974358222 126.904 > 85 86 I 0.87418733388535 0.70625541960000 0.21502974358222 126.904 > 85 87 I 0.37418733388535 0.70625541960000 0.71502974358222 126.904 > 85 88 I 0.87418733388535 0.70625541960000 0.71502974358222 126.904 > 85 89 I 0.37135604303587 0.46570936237983 0.46473138264615 126.904 > 89 90 I 0.87135604303587 0.46570936237983 0.46473138264615 126.904 > 89 91 I 0.37135604303587 0.46570936237983 0.96473138264615 126.904 > 89 92 I 0.87135604303587 0.46570936237983 0.96473138264615 126.904 > 89 93 I 0.37135604303587 0.53429063762017 0.21473138264615 126.904 > 93 94 I 0.87135604303587 0.53429063762017 0.21473138264615 126.904 > 93 95 I 0.37135604303587 0.53429063762017 0.71473138264615 126.904 > 93 96 I 0.87135604303587 0.53429063762017 0.71473138264615 126.904 > 93 97 I 0.12864395696413 0.53429063762017 0.03526861735385 126.904 > 97 98 I 0.62864395696413 0.53429063762017 0.03526861735385 126.904 > 97 99 I 0.12864395696413 0.53429063762017 0.53526861735385 126.904 > 97 100 I 0.62864395696413 0.53429063762017 0.53526861735385 126.904 > 97 101 I 0.12864395696413 0.46570936237983 0.28526861735385 126.904 > 101 102 I 0.62864395696413 0.46570936237983 0.28526861735385 126.904 > 101 103 I 0.12864395696413 0.46570936237983 0.78526861735385 126.904 > 101 104 I 0.62864395696413 0.46570936237983 0.78526861735385 126.904 > 101 105 I 0.12581266611465 0.29374458040001 0.28497025641778 126.904 > 105 106 I 0.62581266611465 0.29374458040001 0.28497025641778 126.904 > 105 107 I 0.12581266611465 0.29374458040001 0.78497025641778 126.904 > 105 108 I 0.62581266611465 0.29374458040001 0.78497025641778 126.904 > 105 109 I 0.12581266611465 0.70625541960000 0.03497025641778 126.904 > 109 110 I 0.62581266611465 0.70625541960000 0.03497025641778 126.904 > 109 111 I 0.12581266611465 0.70625541960000 0.53497025641778 126.904 > 109 112 I 0.62581266611465 0.70625541960000 0.53497025641778 126.904 > 109 113 I 0.12434027285652 0.86937042783891 0.04463824840475 126.904 > 113 114 I 0.62434027285652 0.86937042783891 0.04463824840475 126.904 > 113 115 I 0.12434027285652 0.86937042783891 0.54463824840475 126.904 > 113 116 I 0.62434027285652 0.86937042783891 0.54463824840475 126.904 > 113 117 I 0.12434027285652 0.13062957216109 0.29463824840475 126.904 > 117 118 I 0.62434027285652 0.13062957216109 0.29463824840475 126.904 > 117 119 I 0.12434027285652 0.13062957216109 0.79463824840475 126.904 > 117 120 I 0.62434027285652 0.13062957216109 0.79463824840475 126.904 > 117 121 I 0.12565972714348 0.36937042783891 0.04463824840475 126.904 > 121 122 I 0.62565972714348 0.36937042783891 0.04463824840475 126.904 > 121 123 I 0.12565972714348 0.36937042783891 0.54463824840475 126.904 > 121 124 I 0.62565972714348 0.36937042783891 0.54463824840475 126.904 > 121 125 I 0.12565972714348 0.63062957216109 0.29463824840475 126.904 > 125 126 I 0.62565972714348 0.63062957216109 0.29463824840475 126.904 > 125 127 I 0.12565972714348 0.63062957216109 0.79463824840475 126.904 > 125 128 I 0.62565972714348 0.63062957216109 0.79463824840475 126.904 > 125 129 I 0.12418733388535 0.20625541959999 0.03497025641778 126.904 > 129 130 I 0.62418733388535 0.20625541959999 0.03497025641778 126.904 > 129 131 I 0.12418733388535 0.20625541959999 0.53497025641778 126.904 > 129 132 I 0.62418733388535 0.20625541959999 0.53497025641778 126.904 > 129 133 I 0.12418733388535 0.79374458040000 0.28497025641778 126.904 > 133 134 I 0.62418733388535 0.79374458040000 0.28497025641778 126.904 > 133 135 I 0.12418733388535 0.79374458040000 0.78497025641778 126.904 > 133 136 I 0.62418733388535 0.79374458040000 0.78497025641778 126.904 > 133 137 I 0.12135604303587 0.03429063762017 0.03526861735385 126.904 > 137 138 I 0.62135604303587 0.03429063762017 0.03526861735385 126.904 > 137 139 I 0.12135604303587 0.03429063762017 0.53526861735385 126.904 > 137 140 I 0.62135604303587 0.03429063762017 0.53526861735385 126.904 > 137 141 I 0.12135604303587 0.96570936237983 0.28526861735385 126.904 > 141 142 I 0.62135604303587 0.96570936237983 0.28526861735385 126.904 > 141 143 I 0.12135604303587 0.96570936237983 0.78526861735385 126.904 > 141 144 I 0.62135604303587 0.96570936237983 0.78526861735385 126.904 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.8482241 0.0000000 0.0000000 0.0000000 3.8645363 0.0000000 0.0000000 0.0000000 3.8717444 -------------------------- Born effective charges -------------------------- 1 Sr 2.3260889 0.0000000 -0.1320775 0.0000000 2.5083272 0.0000000 -0.0288474 0.0000000 2.5899962 2 Sr 2.3260889 0.0000000 -0.1320775 0.0000000 2.5083272 0.0000000 -0.0288474 0.0000000 2.5899962 3 Sr 2.3260889 0.0000000 0.1320775 0.0000000 2.5083272 0.0000000 0.0288474 0.0000000 2.5899962 4 Sr 2.3260889 0.0000000 0.1320775 0.0000000 2.5083272 0.0000000 0.0288474 0.0000000 2.5899962 5 Ca 2.2878563 0.0000000 -0.1480331 0.0000000 2.4958847 0.0000000 -0.0286601 0.0000000 2.5087083 6 Ca 2.4176570 0.0000000 -0.1581572 0.0000000 2.4339429 0.0000000 -0.0296904 0.0000000 2.5207699 7 Ca 2.4176570 0.0000000 -0.1581572 0.0000000 2.4339429 0.0000000 -0.0296904 0.0000000 2.5207699 8 Ca 2.2878563 0.0000000 -0.1480331 0.0000000 2.4958847 0.0000000 -0.0286601 0.0000000 2.5087083 9 Ca 2.4176570 0.0000000 0.1581572 0.0000000 2.4339429 0.0000000 0.0296904 0.0000000 2.5207699 10 Ca 2.4176570 0.0000000 0.1581572 0.0000000 2.4339429 0.0000000 0.0296904 0.0000000 2.5207699 11 Ca 2.2878563 0.0000000 0.1480331 0.0000000 2.4958847 0.0000000 0.0286601 0.0000000 2.5087083 12 Ca 2.2878563 0.0000000 0.1480331 0.0000000 2.4958847 0.0000000 0.0286601 0.0000000 2.5087083 13 I -1.1459827 0.5029793 -0.3454173 0.5150974 -1.2244305 -0.0449854 -0.3313111 -0.0704637 -1.2894881 14 I -1.1459827 -0.5029793 -0.3454173 -0.5150974 -1.2244305 0.0449854 -0.3313111 0.0704637 -1.2894881 15 I -1.1885398 -0.5433231 0.4217060 -0.5434235 -1.2193566 0.0147238 0.3970240 -0.0093938 -1.2885105 16 I -1.1885398 0.5433231 0.4217060 0.5434235 -1.2193566 -0.0147238 0.3970240 0.0093938 -1.2885105 17 I -1.1812786 0.5889697 -0.3400039 0.5837381 -1.2752902 -0.0066209 -0.3242075 -0.0372195 -1.2317387 18 I -1.1812786 -0.5889697 -0.3400039 -0.5837381 -1.2752902 0.0066209 -0.3242075 0.0372195 -1.2317387 19 I -1.1812786 0.5889697 0.3400039 0.5837381 -1.2752902 0.0066209 0.3242075 0.0372195 -1.2317387 20 I -1.1812786 -0.5889697 0.3400039 -0.5837381 -1.2752902 -0.0066209 0.3242075 -0.0372195 -1.2317387 21 I -1.1885398 -0.5433231 -0.4217060 -0.5434235 -1.2193566 -0.0147238 -0.3970240 0.0093938 -1.2885105 22 I -1.1885398 0.5433231 -0.4217060 0.5434235 -1.2193566 0.0147238 -0.3970240 -0.0093938 -1.2885105 23 I -1.1459827 0.5029793 0.3454173 0.5150974 -1.2244305 0.0449854 0.3313111 0.0704637 -1.2894881 24 I -1.1459827 -0.5029793 0.3454173 -0.5150974 -1.2244305 -0.0449854 0.3313111 -0.0704637 -1.2894881 25 I -1.1459827 0.5029793 0.3454173 0.5150974 -1.2244305 0.0449854 0.3313111 0.0704637 -1.2894881 26 I -1.1459827 -0.5029793 0.3454173 -0.5150974 -1.2244305 -0.0449854 0.3313111 -0.0704637 -1.2894881 27 I -1.1885398 0.5433231 -0.4217060 0.5434235 -1.2193566 0.0147238 -0.3970240 -0.0093938 -1.2885105 28 I -1.1885398 -0.5433231 -0.4217060 -0.5434235 -1.2193566 -0.0147238 -0.3970240 0.0093938 -1.2885105 29 I -1.1812786 0.5889697 0.3400039 0.5837381 -1.2752902 0.0066209 0.3242075 0.0372195 -1.2317387 30 I -1.1812786 -0.5889697 0.3400039 -0.5837381 -1.2752902 -0.0066209 0.3242075 -0.0372195 -1.2317387 31 I -1.1812786 -0.5889697 -0.3400039 -0.5837381 -1.2752902 0.0066209 -0.3242075 0.0372195 -1.2317387 32 I -1.1812786 0.5889697 -0.3400039 0.5837381 -1.2752902 -0.0066209 -0.3242075 -0.0372195 -1.2317387 33 I -1.1885398 0.5433231 0.4217060 0.5434235 -1.2193566 -0.0147238 0.3970240 0.0093938 -1.2885105 34 I -1.1885398 -0.5433231 0.4217060 -0.5434235 -1.2193566 0.0147238 0.3970240 -0.0093938 -1.2885105 35 I -1.1459827 -0.5029793 -0.3454173 -0.5150974 -1.2244305 0.0449854 -0.3313111 0.0704637 -1.2894881 36 I -1.1459827 0.5029793 -0.3454173 0.5150974 -1.2244305 -0.0449854 -0.3313111 -0.0704637 -1.2894881 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 21, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 57, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000003 (xyx) 0.00000003 (xyx) 0.00000003 (xxy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xz) -0.00000000 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 03:48:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 03:48:08]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbcn (60) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.135540570000000 0.000000000000000 0.000000000000000 b 0.000000000000000 26.575851429999997 0.000000000000000 c 0.000000000000000 0.000000000000000 7.895222589999999 Atomic positions (fractional): 1 Sr 0.00000000000000 0.38043386125213 0.75000000000000 87.620 2 Sr 0.00000000000000 0.61956613874787 0.25000000000000 87.620 3 Sr 0.50000000000000 0.88043386125213 0.75000000000000 87.620 4 Sr 0.50000000000000 0.11956613874787 0.25000000000000 87.620 5 Ca 0.00000000000000 0.04703516105414 0.75000000000000 40.078 6 Ca 0.00000000000000 0.28637029606819 0.25000000000000 40.078 7 Ca 0.00000000000000 0.71362970393181 0.75000000000000 40.078 8 Ca 0.00000000000000 0.95296483894586 0.25000000000000 40.078 9 Ca 0.50000000000000 0.21362970393181 0.75000000000000 40.078 10 Ca 0.50000000000000 0.78637029606819 0.25000000000000 40.078 11 Ca 0.50000000000000 0.54703516105414 0.75000000000000 40.078 12 Ca 0.50000000000000 0.45296483894586 0.25000000000000 40.078 13 I 0.75728791392826 0.03429063762017 0.42946276529230 126.904 14 I 0.75728791392826 0.96570936237983 0.92946276529230 126.904 15 I 0.75162533222929 0.20625541959999 0.43005948716443 126.904 16 I 0.75162533222929 0.79374458040000 0.93005948716443 126.904 17 I 0.74868054571304 0.36937042783891 0.41072350319049 126.904 18 I 0.74868054571304 0.63062957216109 0.91072350319049 126.904 19 I 0.75131945428696 0.13062957216109 0.91072350319049 126.904 20 I 0.75131945428696 0.86937042783891 0.41072350319049 126.904 21 I 0.74837466777071 0.29374458040001 0.93005948716443 126.904 22 I 0.74837466777071 0.70625541960000 0.43005948716443 126.904 23 I 0.74271208607174 0.46570936237983 0.92946276529230 126.904 24 I 0.74271208607174 0.53429063762017 0.42946276529230 126.904 25 I 0.25728791392826 0.53429063762017 0.07053723470770 126.904 26 I 0.25728791392826 0.46570936237983 0.57053723470770 126.904 27 I 0.25162533222929 0.29374458040001 0.56994051283557 126.904 28 I 0.25162533222929 0.70625541960000 0.06994051283557 126.904 29 I 0.24868054571304 0.86937042783891 0.08927649680951 126.904 30 I 0.24868054571304 0.13062957216109 0.58927649680951 126.904 31 I 0.25131945428696 0.36937042783891 0.08927649680951 126.904 32 I 0.25131945428696 0.63062957216109 0.58927649680951 126.904 33 I 0.24837466777071 0.20625541959999 0.06994051283557 126.904 34 I 0.24837466777071 0.79374458040000 0.56994051283557 126.904 35 I 0.24271208607174 0.03429063762017 0.07053723470770 126.904 36 I 0.24271208607174 0.96570936237983 0.57053723470770 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.271081140000000 0.000000000000000 0.000000000000000 b 0.000000000000000 26.575851429999997 0.000000000000000 c 0.000000000000000 0.000000000000000 15.790445179999997 Atomic positions (fractional): 1 Sr 0.00000000000000 0.38043386125213 0.37500000000000 87.620 > 1 2 Sr 0.50000000000000 0.38043386125213 0.37500000000000 87.620 > 1 3 Sr 0.00000000000000 0.38043386125213 0.87500000000000 87.620 > 1 4 Sr 0.50000000000000 0.38043386125213 0.87500000000000 87.620 > 1 5 Sr 0.00000000000000 0.61956613874787 0.12500000000000 87.620 > 5 6 Sr 0.50000000000000 0.61956613874787 0.12500000000000 87.620 > 5 7 Sr 0.00000000000000 0.61956613874787 0.62500000000000 87.620 > 5 8 Sr 0.50000000000000 0.61956613874787 0.62500000000000 87.620 > 5 9 Sr 0.25000000000000 0.88043386125213 0.37500000000000 87.620 > 9 10 Sr 0.75000000000000 0.88043386125213 0.37500000000000 87.620 > 9 11 Sr 0.25000000000000 0.88043386125213 0.87500000000000 87.620 > 9 12 Sr 0.75000000000000 0.88043386125213 0.87500000000000 87.620 > 9 13 Sr 0.25000000000000 0.11956613874787 0.12500000000000 87.620 > 13 14 Sr 0.75000000000000 0.11956613874787 0.12500000000000 87.620 > 13 15 Sr 0.25000000000000 0.11956613874787 0.62500000000000 87.620 > 13 16 Sr 0.75000000000000 0.11956613874787 0.62500000000000 87.620 > 13 17 Ca 0.00000000000000 0.04703516105414 0.37500000000000 40.078 > 17 18 Ca 0.50000000000000 0.04703516105414 0.37500000000000 40.078 > 17 19 Ca 0.00000000000000 0.04703516105414 0.87500000000000 40.078 > 17 20 Ca 0.50000000000000 0.04703516105414 0.87500000000000 40.078 > 17 21 Ca 0.00000000000000 0.28637029606819 0.12500000000000 40.078 > 21 22 Ca 0.50000000000000 0.28637029606819 0.12500000000000 40.078 > 21 23 Ca 0.00000000000000 0.28637029606819 0.62500000000000 40.078 > 21 24 Ca 0.50000000000000 0.28637029606819 0.62500000000000 40.078 > 21 25 Ca 0.00000000000000 0.71362970393181 0.37500000000000 40.078 > 25 26 Ca 0.50000000000000 0.71362970393181 0.37500000000000 40.078 > 25 27 Ca 0.00000000000000 0.71362970393181 0.87500000000000 40.078 > 25 28 Ca 0.50000000000000 0.71362970393181 0.87500000000000 40.078 > 25 29 Ca 0.00000000000000 0.95296483894586 0.12500000000000 40.078 > 29 30 Ca 0.50000000000000 0.95296483894586 0.12500000000000 40.078 > 29 31 Ca 0.00000000000000 0.95296483894586 0.62500000000000 40.078 > 29 32 Ca 0.50000000000000 0.95296483894586 0.62500000000000 40.078 > 29 33 Ca 0.25000000000000 0.21362970393181 0.37500000000000 40.078 > 33 34 Ca 0.75000000000000 0.21362970393181 0.37500000000000 40.078 > 33 35 Ca 0.25000000000000 0.21362970393181 0.87500000000000 40.078 > 33 36 Ca 0.75000000000000 0.21362970393181 0.87500000000000 40.078 > 33 37 Ca 0.25000000000000 0.78637029606819 0.12500000000000 40.078 > 37 38 Ca 0.75000000000000 0.78637029606819 0.12500000000000 40.078 > 37 39 Ca 0.25000000000000 0.78637029606819 0.62500000000000 40.078 > 37 40 Ca 0.75000000000000 0.78637029606819 0.62500000000000 40.078 > 37 41 Ca 0.25000000000000 0.54703516105414 0.37500000000000 40.078 > 41 42 Ca 0.75000000000000 0.54703516105414 0.37500000000000 40.078 > 41 43 Ca 0.25000000000000 0.54703516105414 0.87500000000000 40.078 > 41 44 Ca 0.75000000000000 0.54703516105414 0.87500000000000 40.078 > 41 45 Ca 0.25000000000000 0.45296483894586 0.12500000000000 40.078 > 45 46 Ca 0.75000000000000 0.45296483894586 0.12500000000000 40.078 > 45 47 Ca 0.25000000000000 0.45296483894586 0.62500000000000 40.078 > 45 48 Ca 0.75000000000000 0.45296483894586 0.62500000000000 40.078 > 45 49 I 0.37864395696413 0.03429063762017 0.21473138264615 126.904 > 49 50 I 0.87864395696413 0.03429063762017 0.21473138264615 126.904 > 49 51 I 0.37864395696413 0.03429063762017 0.71473138264615 126.904 > 49 52 I 0.87864395696413 0.03429063762017 0.71473138264615 126.904 > 49 53 I 0.37864395696413 0.96570936237983 0.46473138264615 126.904 > 53 54 I 0.87864395696413 0.96570936237983 0.46473138264615 126.904 > 53 55 I 0.37864395696413 0.96570936237983 0.96473138264615 126.904 > 53 56 I 0.87864395696413 0.96570936237983 0.96473138264615 126.904 > 53 57 I 0.37581266611465 0.20625541959999 0.21502974358222 126.904 > 57 58 I 0.87581266611465 0.20625541959999 0.21502974358222 126.904 > 57 59 I 0.37581266611465 0.20625541959999 0.71502974358222 126.904 > 57 60 I 0.87581266611465 0.20625541959999 0.71502974358222 126.904 > 57 61 I 0.37581266611465 0.79374458040000 0.46502974358222 126.904 > 61 62 I 0.87581266611465 0.79374458040000 0.46502974358222 126.904 > 61 63 I 0.37581266611465 0.79374458040000 0.96502974358222 126.904 > 61 64 I 0.87581266611465 0.79374458040000 0.96502974358222 126.904 > 61 65 I 0.37434027285652 0.36937042783891 0.20536175159525 126.904 > 65 66 I 0.87434027285652 0.36937042783891 0.20536175159525 126.904 > 65 67 I 0.37434027285652 0.36937042783891 0.70536175159525 126.904 > 65 68 I 0.87434027285652 0.36937042783891 0.70536175159525 126.904 > 65 69 I 0.37434027285652 0.63062957216109 0.45536175159525 126.904 > 69 70 I 0.87434027285652 0.63062957216109 0.45536175159525 126.904 > 69 71 I 0.37434027285652 0.63062957216109 0.95536175159525 126.904 > 69 72 I 0.87434027285652 0.63062957216109 0.95536175159525 126.904 > 69 73 I 0.37565972714348 0.13062957216109 0.45536175159525 126.904 > 73 74 I 0.87565972714348 0.13062957216109 0.45536175159525 126.904 > 73 75 I 0.37565972714348 0.13062957216109 0.95536175159525 126.904 > 73 76 I 0.87565972714348 0.13062957216109 0.95536175159525 126.904 > 73 77 I 0.37565972714348 0.86937042783891 0.20536175159525 126.904 > 77 78 I 0.87565972714348 0.86937042783891 0.20536175159525 126.904 > 77 79 I 0.37565972714348 0.86937042783891 0.70536175159525 126.904 > 77 80 I 0.87565972714348 0.86937042783891 0.70536175159525 126.904 > 77 81 I 0.37418733388535 0.29374458040001 0.46502974358222 126.904 > 81 82 I 0.87418733388535 0.29374458040001 0.46502974358222 126.904 > 81 83 I 0.37418733388535 0.29374458040001 0.96502974358222 126.904 > 81 84 I 0.87418733388535 0.29374458040001 0.96502974358222 126.904 > 81 85 I 0.37418733388535 0.70625541960000 0.21502974358222 126.904 > 85 86 I 0.87418733388535 0.70625541960000 0.21502974358222 126.904 > 85 87 I 0.37418733388535 0.70625541960000 0.71502974358222 126.904 > 85 88 I 0.87418733388535 0.70625541960000 0.71502974358222 126.904 > 85 89 I 0.37135604303587 0.46570936237983 0.46473138264615 126.904 > 89 90 I 0.87135604303587 0.46570936237983 0.46473138264615 126.904 > 89 91 I 0.37135604303587 0.46570936237983 0.96473138264615 126.904 > 89 92 I 0.87135604303587 0.46570936237983 0.96473138264615 126.904 > 89 93 I 0.37135604303587 0.53429063762017 0.21473138264615 126.904 > 93 94 I 0.87135604303587 0.53429063762017 0.21473138264615 126.904 > 93 95 I 0.37135604303587 0.53429063762017 0.71473138264615 126.904 > 93 96 I 0.87135604303587 0.53429063762017 0.71473138264615 126.904 > 93 97 I 0.12864395696413 0.53429063762017 0.03526861735385 126.904 > 97 98 I 0.62864395696413 0.53429063762017 0.03526861735385 126.904 > 97 99 I 0.12864395696413 0.53429063762017 0.53526861735385 126.904 > 97 100 I 0.62864395696413 0.53429063762017 0.53526861735385 126.904 > 97 101 I 0.12864395696413 0.46570936237983 0.28526861735385 126.904 > 101 102 I 0.62864395696413 0.46570936237983 0.28526861735385 126.904 > 101 103 I 0.12864395696413 0.46570936237983 0.78526861735385 126.904 > 101 104 I 0.62864395696413 0.46570936237983 0.78526861735385 126.904 > 101 105 I 0.12581266611465 0.29374458040001 0.28497025641778 126.904 > 105 106 I 0.62581266611465 0.29374458040001 0.28497025641778 126.904 > 105 107 I 0.12581266611465 0.29374458040001 0.78497025641778 126.904 > 105 108 I 0.62581266611465 0.29374458040001 0.78497025641778 126.904 > 105 109 I 0.12581266611465 0.70625541960000 0.03497025641778 126.904 > 109 110 I 0.62581266611465 0.70625541960000 0.03497025641778 126.904 > 109 111 I 0.12581266611465 0.70625541960000 0.53497025641778 126.904 > 109 112 I 0.62581266611465 0.70625541960000 0.53497025641778 126.904 > 109 113 I 0.12434027285652 0.86937042783891 0.04463824840475 126.904 > 113 114 I 0.62434027285652 0.86937042783891 0.04463824840475 126.904 > 113 115 I 0.12434027285652 0.86937042783891 0.54463824840475 126.904 > 113 116 I 0.62434027285652 0.86937042783891 0.54463824840475 126.904 > 113 117 I 0.12434027285652 0.13062957216109 0.29463824840475 126.904 > 117 118 I 0.62434027285652 0.13062957216109 0.29463824840475 126.904 > 117 119 I 0.12434027285652 0.13062957216109 0.79463824840475 126.904 > 117 120 I 0.62434027285652 0.13062957216109 0.79463824840475 126.904 > 117 121 I 0.12565972714348 0.36937042783891 0.04463824840475 126.904 > 121 122 I 0.62565972714348 0.36937042783891 0.04463824840475 126.904 > 121 123 I 0.12565972714348 0.36937042783891 0.54463824840475 126.904 > 121 124 I 0.62565972714348 0.36937042783891 0.54463824840475 126.904 > 121 125 I 0.12565972714348 0.63062957216109 0.29463824840475 126.904 > 125 126 I 0.62565972714348 0.63062957216109 0.29463824840475 126.904 > 125 127 I 0.12565972714348 0.63062957216109 0.79463824840475 126.904 > 125 128 I 0.62565972714348 0.63062957216109 0.79463824840475 126.904 > 125 129 I 0.12418733388535 0.20625541959999 0.03497025641778 126.904 > 129 130 I 0.62418733388535 0.20625541959999 0.03497025641778 126.904 > 129 131 I 0.12418733388535 0.20625541959999 0.53497025641778 126.904 > 129 132 I 0.62418733388535 0.20625541959999 0.53497025641778 126.904 > 129 133 I 0.12418733388535 0.79374458040000 0.28497025641778 126.904 > 133 134 I 0.62418733388535 0.79374458040000 0.28497025641778 126.904 > 133 135 I 0.12418733388535 0.79374458040000 0.78497025641778 126.904 > 133 136 I 0.62418733388535 0.79374458040000 0.78497025641778 126.904 > 133 137 I 0.12135604303587 0.03429063762017 0.03526861735385 126.904 > 137 138 I 0.62135604303587 0.03429063762017 0.03526861735385 126.904 > 137 139 I 0.12135604303587 0.03429063762017 0.53526861735385 126.904 > 137 140 I 0.62135604303587 0.03429063762017 0.53526861735385 126.904 > 137 141 I 0.12135604303587 0.96570936237983 0.28526861735385 126.904 > 141 142 I 0.62135604303587 0.96570936237983 0.28526861735385 126.904 > 141 143 I 0.12135604303587 0.96570936237983 0.78526861735385 126.904 > 141 144 I 0.62135604303587 0.96570936237983 0.78526861735385 126.904 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.8482241 0.0000000 0.0000000 0.0000000 3.8645363 0.0000000 0.0000000 0.0000000 3.8717444 -------------------------- Born effective charges -------------------------- 1 Sr 2.3260889 0.0000000 -0.1320775 0.0000000 2.5083272 0.0000000 -0.0288474 0.0000000 2.5899962 2 Sr 2.3260889 0.0000000 -0.1320775 0.0000000 2.5083272 0.0000000 -0.0288474 0.0000000 2.5899962 3 Sr 2.3260889 0.0000000 0.1320775 0.0000000 2.5083272 0.0000000 0.0288474 0.0000000 2.5899962 4 Sr 2.3260889 0.0000000 0.1320775 0.0000000 2.5083272 0.0000000 0.0288474 0.0000000 2.5899962 5 Ca 2.2878563 0.0000000 -0.1480331 0.0000000 2.4958847 0.0000000 -0.0286601 0.0000000 2.5087083 6 Ca 2.4176570 0.0000000 -0.1581572 0.0000000 2.4339429 0.0000000 -0.0296904 0.0000000 2.5207699 7 Ca 2.4176570 0.0000000 -0.1581572 0.0000000 2.4339429 0.0000000 -0.0296904 0.0000000 2.5207699 8 Ca 2.2878563 0.0000000 -0.1480331 0.0000000 2.4958847 0.0000000 -0.0286601 0.0000000 2.5087083 9 Ca 2.4176570 0.0000000 0.1581572 0.0000000 2.4339429 0.0000000 0.0296904 0.0000000 2.5207699 10 Ca 2.4176570 0.0000000 0.1581572 0.0000000 2.4339429 0.0000000 0.0296904 0.0000000 2.5207699 11 Ca 2.2878563 0.0000000 0.1480331 0.0000000 2.4958847 0.0000000 0.0286601 0.0000000 2.5087083 12 Ca 2.2878563 0.0000000 0.1480331 0.0000000 2.4958847 0.0000000 0.0286601 0.0000000 2.5087083 13 I -1.1459827 0.5029793 -0.3454173 0.5150974 -1.2244305 -0.0449854 -0.3313111 -0.0704637 -1.2894881 14 I -1.1459827 -0.5029793 -0.3454173 -0.5150974 -1.2244305 0.0449854 -0.3313111 0.0704637 -1.2894881 15 I -1.1885398 -0.5433231 0.4217060 -0.5434235 -1.2193566 0.0147238 0.3970240 -0.0093938 -1.2885105 16 I -1.1885398 0.5433231 0.4217060 0.5434235 -1.2193566 -0.0147238 0.3970240 0.0093938 -1.2885105 17 I -1.1812786 0.5889697 -0.3400039 0.5837381 -1.2752902 -0.0066209 -0.3242075 -0.0372195 -1.2317387 18 I -1.1812786 -0.5889697 -0.3400039 -0.5837381 -1.2752902 0.0066209 -0.3242075 0.0372195 -1.2317387 19 I -1.1812786 0.5889697 0.3400039 0.5837381 -1.2752902 0.0066209 0.3242075 0.0372195 -1.2317387 20 I -1.1812786 -0.5889697 0.3400039 -0.5837381 -1.2752902 -0.0066209 0.3242075 -0.0372195 -1.2317387 21 I -1.1885398 -0.5433231 -0.4217060 -0.5434235 -1.2193566 -0.0147238 -0.3970240 0.0093938 -1.2885105 22 I -1.1885398 0.5433231 -0.4217060 0.5434235 -1.2193566 0.0147238 -0.3970240 -0.0093938 -1.2885105 23 I -1.1459827 0.5029793 0.3454173 0.5150974 -1.2244305 0.0449854 0.3313111 0.0704637 -1.2894881 24 I -1.1459827 -0.5029793 0.3454173 -0.5150974 -1.2244305 -0.0449854 0.3313111 -0.0704637 -1.2894881 25 I -1.1459827 0.5029793 0.3454173 0.5150974 -1.2244305 0.0449854 0.3313111 0.0704637 -1.2894881 26 I -1.1459827 -0.5029793 0.3454173 -0.5150974 -1.2244305 -0.0449854 0.3313111 -0.0704637 -1.2894881 27 I -1.1885398 0.5433231 -0.4217060 0.5434235 -1.2193566 0.0147238 -0.3970240 -0.0093938 -1.2885105 28 I -1.1885398 -0.5433231 -0.4217060 -0.5434235 -1.2193566 -0.0147238 -0.3970240 0.0093938 -1.2885105 29 I -1.1812786 0.5889697 0.3400039 0.5837381 -1.2752902 0.0066209 0.3242075 0.0372195 -1.2317387 30 I -1.1812786 -0.5889697 0.3400039 -0.5837381 -1.2752902 -0.0066209 0.3242075 -0.0372195 -1.2317387 31 I -1.1812786 -0.5889697 -0.3400039 -0.5837381 -1.2752902 0.0066209 -0.3242075 0.0372195 -1.2317387 32 I -1.1812786 0.5889697 -0.3400039 0.5837381 -1.2752902 -0.0066209 -0.3242075 -0.0372195 -1.2317387 33 I -1.1885398 0.5433231 0.4217060 0.5434235 -1.2193566 -0.0147238 0.3970240 0.0093938 -1.2885105 34 I -1.1885398 -0.5433231 0.4217060 -0.5434235 -1.2193566 0.0147238 0.3970240 -0.0093938 -1.2885105 35 I -1.1459827 -0.5029793 -0.3454173 -0.5150974 -1.2244305 0.0449854 -0.3313111 0.0704637 -1.2894881 36 I -1.1459827 0.5029793 -0.3454173 0.5150974 -1.2244305 -0.0449854 -0.3313111 -0.0704637 -1.2894881 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000003 (xyx) 0.00000003 (xyx) 0.00000003 (xxy) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 2 6 ] 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: 0.36, Number of G-points: 299, Lambda: 0.07 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/32) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 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 0.422 ( 0.000 0.000 0.000) 0.000 0.432 ( 0.000 0.000 0.000) 0.000 0.493 ( 0.000 0.000 0.000) 0.000 0.496 ( 0.000 0.000 0.000) 0.000 0.617 ( 0.000 0.000 0.000) 0.000 0.627 ( 0.000 0.000 0.000) 0.000 0.628 ( 0.000 0.000 0.000) 0.000 0.682 ( 0.000 0.000 0.000) 0.000 0.851 ( 0.000 0.000 0.000) 0.000 0.871 ( 0.000 0.000 0.000) 0.000 0.882 ( 0.000 0.000 0.000) 0.000 0.919 ( 0.000 0.000 0.000) 0.000 0.940 ( 0.000 0.000 0.000) 0.000 0.957 ( 0.000 0.000 0.000) 0.000 0.972 ( 0.000 0.000 0.000) 0.000 0.997 ( 0.000 0.000 0.000) 0.000 1.046 ( 0.000 0.000 0.000) 0.000 1.055 ( 0.000 0.000 0.000) 0.000 1.059 ( 0.000 0.000 0.000) 0.000 1.063 ( 0.000 0.000 0.000) 0.000 1.063 ( 0.000 0.000 0.000) 0.000 1.087 ( 0.000 0.000 0.000) 0.000 1.091 ( 0.000 0.000 0.000) 0.000 1.100 ( 0.000 0.000 0.000) 0.000 1.152 ( 0.000 0.000 0.000) 0.000 1.186 ( 0.000 0.000 0.000) 0.000 1.208 ( 0.000 0.000 0.000) 0.000 1.239 ( 0.000 0.000 0.000) 0.000 1.240 ( 0.000 0.000 0.000) 0.000 1.244 ( 0.000 0.000 0.000) 0.000 1.252 ( 0.000 0.000 0.000) 0.000 1.285 ( 0.000 0.000 0.000) 0.000 1.325 ( 0.000 0.000 0.000) 0.000 1.363 ( 0.000 0.000 0.000) 0.000 1.383 ( 0.000 0.000 0.000) 0.000 1.401 ( 0.000 0.000 0.000) 0.000 1.528 ( 0.000 0.000 0.000) 0.000 1.528 ( 0.000 0.000 0.000) 0.000 1.607 ( 0.000 0.000 0.000) 0.000 1.675 ( 0.000 0.000 0.000) 0.000 1.776 ( 0.000 0.000 0.000) 0.000 1.780 ( 0.000 0.000 0.000) 0.000 1.907 ( 0.000 0.000 0.000) 0.000 1.948 ( 0.000 0.000 0.000) 0.000 2.001 ( 0.000 0.000 0.000) 0.000 2.108 ( 0.000 0.000 0.000) 0.000 2.108 ( 0.000 0.000 0.000) 0.000 2.126 ( 0.000 0.000 0.000) 0.000 2.134 ( 0.000 0.000 0.000) 0.000 2.151 ( 0.000 0.000 0.000) 0.000 2.208 ( 0.000 0.000 0.000) 0.000 2.211 ( 0.000 0.000 0.000) 0.000 2.237 ( 0.000 0.000 0.000) 0.000 2.265 ( 0.000 0.000 0.000) 0.000 2.282 ( 0.000 0.000 0.000) 0.000 2.283 ( 0.000 0.000 0.000) 0.000 2.333 ( 0.000 0.000 0.000) 0.000 2.408 ( 0.000 0.000 0.000) 0.000 2.520 ( 0.000 0.000 0.000) 0.000 2.543 ( 0.000 0.000 0.000) 0.000 2.544 ( 0.000 0.000 0.000) 0.000 2.548 ( 0.000 0.000 0.000) 0.000 2.687 ( 0.000 0.000 0.000) 0.000 2.708 ( 0.000 0.000 0.000) 0.000 2.744 ( 0.000 0.000 0.000) 0.000 2.771 ( 0.000 0.000 0.000) 0.000 2.934 ( 0.000 0.000 0.000) 0.000 2.981 ( 0.000 0.000 0.000) 0.000 3.133 ( 0.000 0.000 0.000) 0.000 3.544 ( 0.000 0.000 0.000) 0.000 3.550 ( 0.000 0.000 0.000) 0.000 3.571 ( 0.000 0.000 0.000) 0.000 3.572 ( 0.000 0.000 0.000) 0.000 3.642 ( 0.000 0.000 0.000) 0.000 3.711 ( 0.000 0.000 0.000) 0.000 3.727 ( 0.000 0.000 0.000) 0.000 3.773 ( 0.000 0.000 0.000) 0.000 3.792 ( 0.000 0.000 0.000) 0.000 3.804 ( 0.000 0.000 0.000) 0.000 3.898 ( 0.000 0.000 0.000) 0.000 3.973 ( 0.000 0.000 0.000) 0.000 4.548 ( 0.000 0.000 0.000) 0.000 4.591 ( 0.000 0.000 0.000) 0.000 4.625 ( 0.000 0.000 0.000) 0.000 4.717 ( 0.000 0.000 0.000) 0.000 4.721 ( 0.000 0.000 0.000) 0.000 4.779 ( 0.000 0.000 0.000) 0.000 4.826 ( 0.000 0.000 0.000) 0.000 4.852 ( 0.000 0.000 0.000) 0.000 4.882 ( 0.000 0.000 0.000) 0.000 4.886 ( 0.000 0.000 0.000) 0.000 4.928 ( 0.000 0.000 0.000) 0.000 5.086 ( 0.000 0.000 0.000) 0.000 5.120 ( 0.000 0.000 0.000) 0.000 5.170 ( 0.000 0.000 0.000) 0.000 5.250 ( 0.000 0.000 0.000) 0.000 5.271 ( 0.000 0.000 0.000) 0.000 5.342 ( 0.000 0.000 0.000) 0.000 5.425 ( 0.000 0.000 0.000) 0.000 5.470 ( 0.000 0.000 0.000) 0.000 5.557 ( 0.000 0.000 0.000) 0.000 5.701 ( 0.000 0.000 0.000) 0.000 5.713 ( 0.000 0.000 0.000) 0.000 5.728 ( 0.000 0.000 0.000) 0.000 5.742 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/32) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.259 ( 11.874 0.000 0.000) 11.874 0.296 ( 14.109 0.000 0.000) 14.109 0.466 ( 12.457 0.000 0.000) 12.457 0.481 ( 14.528 0.000 0.000) 14.528 0.499 ( 0.261 0.000 0.000) 0.261 0.504 ( 6.191 0.000 0.000) 6.191 0.506 ( 1.632 0.000 0.000) 1.632 0.622 ( 3.287 0.000 0.000) 3.287 0.660 ( 2.311 0.000 0.000) 2.311 0.670 ( 3.924 0.000 0.000) 3.924 0.731 ( 4.604 0.000 0.000) 4.604 0.813 ( -6.034 0.000 0.000) 6.034 0.870 ( -5.452 0.000 0.000) 5.452 0.874 ( 0.211 0.000 0.000) 0.211 0.883 ( -4.124 0.000 0.000) 4.124 0.899 ( -1.225 0.000 0.000) 1.225 0.938 ( -2.891 0.000 0.000) 2.891 0.940 ( -2.672 0.000 0.000) 2.672 0.971 ( 2.598 0.000 0.000) 2.598 1.014 ( -2.638 0.000 0.000) 2.638 1.015 ( 1.645 0.000 0.000) 1.645 1.054 ( -2.186 0.000 0.000) 2.186 1.099 ( 0.431 0.000 0.000) 0.431 1.105 ( 1.610 0.000 0.000) 1.610 1.129 ( 3.884 0.000 0.000) 3.884 1.133 ( -4.021 0.000 0.000) 4.021 1.138 ( 1.096 0.000 0.000) 1.096 1.181 ( 5.208 0.000 0.000) 5.208 1.193 ( 4.020 0.000 0.000) 4.020 1.218 ( -3.036 0.000 0.000) 3.036 1.238 ( 4.294 0.000 0.000) 4.294 1.248 ( 0.147 0.000 0.000) 0.147 1.284 ( 0.766 0.000 0.000) 0.766 1.287 ( 4.482 0.000 0.000) 4.482 1.304 ( 2.936 0.000 0.000) 2.936 1.311 ( -1.351 0.000 0.000) 1.351 1.390 ( 0.801 0.000 0.000) 0.801 1.406 ( 3.203 0.000 0.000) 3.203 1.457 ( -6.066 0.000 0.000) 6.066 1.477 ( -7.543 0.000 0.000) 7.543 1.529 ( 0.101 0.000 0.000) 0.101 1.569 ( 11.095 0.000 0.000) 11.095 1.632 ( -3.306 0.000 0.000) 3.306 1.838 ( 3.435 0.000 0.000) 3.435 1.871 ( -5.139 0.000 0.000) 5.139 1.889 ( -9.219 0.000 0.000) 9.219 1.932 ( 10.265 0.000 0.000) 10.265 1.979 ( 6.011 0.000 0.000) 6.011 2.039 ( -4.334 0.000 0.000) 4.334 2.081 ( -2.136 0.000 0.000) 2.136 2.085 ( -2.595 0.000 0.000) 2.595 2.090 ( -5.214 0.000 0.000) 5.214 2.126 ( -1.140 0.000 0.000) 1.140 2.152 ( -3.049 0.000 0.000) 3.049 2.208 ( -0.153 0.000 0.000) 0.153 2.269 ( 0.267 0.000 0.000) 0.267 2.283 ( -1.626 0.000 0.000) 1.626 2.303 ( -1.319 0.000 0.000) 1.319 2.337 ( 4.073 0.000 0.000) 4.073 2.351 ( 3.662 0.000 0.000) 3.662 2.411 ( 0.513 0.000 0.000) 0.513 2.487 ( -1.886 0.000 0.000) 1.886 2.528 ( -1.443 0.000 0.000) 1.443 2.560 ( 0.573 0.000 0.000) 0.573 2.561 ( 1.346 0.000 0.000) 1.346 2.675 ( -1.212 0.000 0.000) 1.212 2.707 ( 0.378 0.000 0.000) 0.378 2.743 ( -0.150 0.000 0.000) 0.150 2.762 ( -0.726 0.000 0.000) 0.726 2.903 ( -2.328 0.000 0.000) 2.328 2.966 ( -1.500 0.000 0.000) 1.500 3.051 ( -7.608 0.000 0.000) 7.608 3.570 ( -0.257 0.000 0.000) 0.257 3.573 ( 0.180 0.000 0.000) 0.180 3.574 ( 2.288 0.000 0.000) 2.288 3.649 ( 0.760 0.000 0.000) 0.760 3.691 ( 1.485 0.000 0.000) 1.485 3.721 ( 0.925 0.000 0.000) 0.925 3.738 ( 0.868 0.000 0.000) 0.868 3.752 ( -1.890 0.000 0.000) 1.890 3.775 ( 0.186 0.000 0.000) 0.186 3.813 ( -0.078 0.000 0.000) 0.078 3.880 ( -1.605 0.000 0.000) 1.605 3.949 ( -2.330 0.000 0.000) 2.330 4.594 ( 0.179 0.000 0.000) 0.179 4.594 ( 3.533 0.000 0.000) 3.533 4.675 ( -3.402 0.000 0.000) 3.402 4.720 ( -0.171 0.000 0.000) 0.171 4.754 ( -1.729 0.000 0.000) 1.729 4.778 ( -3.456 0.000 0.000) 3.456 4.878 ( 0.892 0.000 0.000) 0.892 4.912 ( 1.601 0.000 0.000) 1.601 4.912 ( -1.383 0.000 0.000) 1.383 4.933 ( 4.238 0.000 0.000) 4.238 5.036 ( -2.654 0.000 0.000) 2.654 5.091 ( -3.328 0.000 0.000) 3.328 5.114 ( -1.043 0.000 0.000) 1.043 5.180 ( 0.653 0.000 0.000) 0.653 5.266 ( 2.257 0.000 0.000) 2.257 5.269 ( 0.010 0.000 0.000) 0.010 5.396 ( -1.446 0.000 0.000) 1.446 5.421 ( -1.877 0.000 0.000) 1.877 5.543 ( -1.533 0.000 0.000) 1.533 5.617 ( -4.791 0.000 0.000) 4.791 5.653 ( -7.877 0.000 0.000) 7.877 5.715 ( -2.517 0.000 0.000) 2.517 5.807 ( 4.276 0.000 0.000) 4.276 5.974 ( -1.297 0.000 0.000) 1.297 ======================= Grid point 2 (3/32) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.455 ( 7.693 0.000 0.000) 7.693 0.533 ( 8.338 0.000 0.000) 8.338 0.566 ( 6.847 0.000 0.000) 6.847 0.566 ( 3.389 0.000 0.000) 3.389 0.582 ( 6.008 0.000 0.000) 6.008 0.630 ( 4.901 0.000 0.000) 4.901 0.680 ( -0.492 0.000 0.000) 0.492 0.693 ( -5.048 0.000 0.000) 5.048 0.730 ( -0.205 0.000 0.000) 0.205 0.737 ( 5.908 0.000 0.000) 5.908 0.797 ( -0.306 0.000 0.000) 0.306 0.808 ( 1.998 0.000 0.000) 1.998 0.809 ( -2.560 0.000 0.000) 2.560 0.828 ( 1.189 0.000 0.000) 1.189 0.862 ( 8.991 0.000 0.000) 8.991 0.889 ( 3.232 0.000 0.000) 3.232 0.925 ( 3.769 0.000 0.000) 3.769 0.941 ( 2.203 0.000 0.000) 2.203 0.967 ( -0.982 0.000 0.000) 0.982 0.976 ( -3.172 0.000 0.000) 3.172 1.004 ( -2.238 0.000 0.000) 2.238 1.029 ( -3.100 0.000 0.000) 3.100 1.080 ( -0.620 0.000 0.000) 0.620 1.088 ( 0.489 0.000 0.000) 0.489 1.135 ( 1.520 0.000 0.000) 1.520 1.157 ( 1.597 0.000 0.000) 1.597 1.169 ( -0.783 0.000 0.000) 0.783 1.181 ( -1.381 0.000 0.000) 1.381 1.239 ( -4.505 0.000 0.000) 4.505 1.251 ( -0.267 0.000 0.000) 0.267 1.267 ( 2.873 0.000 0.000) 2.873 1.275 ( 2.413 0.000 0.000) 2.413 1.305 ( 2.871 0.000 0.000) 2.871 1.314 ( -1.343 0.000 0.000) 1.343 1.343 ( 0.278 0.000 0.000) 0.278 1.358 ( -1.613 0.000 0.000) 1.613 1.401 ( 4.501 0.000 0.000) 4.501 1.412 ( 4.525 0.000 0.000) 4.525 1.427 ( 3.954 0.000 0.000) 3.954 1.483 ( 4.441 0.000 0.000) 4.441 1.536 ( 0.880 0.000 0.000) 0.880 1.567 ( -2.430 0.000 0.000) 2.430 1.615 ( -9.604 0.000 0.000) 9.604 1.675 ( -9.634 0.000 0.000) 9.634 1.869 ( 10.638 0.000 0.000) 10.638 1.929 ( -4.747 0.000 0.000) 4.747 1.946 ( -7.581 0.000 0.000) 7.581 2.001 ( -5.621 0.000 0.000) 5.621 2.005 ( -6.144 0.000 0.000) 6.144 2.026 ( 8.351 0.000 0.000) 8.351 2.086 ( -0.934 0.000 0.000) 0.934 2.090 ( 0.367 0.000 0.000) 0.367 2.143 ( 6.206 0.000 0.000) 6.206 2.170 ( 9.298 0.000 0.000) 9.298 2.175 ( -3.014 0.000 0.000) 3.014 2.226 ( -3.074 0.000 0.000) 3.074 2.254 ( -2.964 0.000 0.000) 2.964 2.271 ( 2.027 0.000 0.000) 2.027 2.406 ( 2.790 0.000 0.000) 2.790 2.407 ( -1.150 0.000 0.000) 1.150 2.415 ( 2.134 0.000 0.000) 2.134 2.458 ( -1.365 0.000 0.000) 1.365 2.488 ( -2.484 0.000 0.000) 2.484 2.566 ( -0.281 0.000 0.000) 0.281 2.567 ( -1.367 0.000 0.000) 1.367 2.646 ( -1.360 0.000 0.000) 1.360 2.737 ( -1.844 0.000 0.000) 1.844 2.745 ( 3.560 0.000 0.000) 3.560 2.749 ( 0.975 0.000 0.000) 0.975 2.854 ( -11.472 0.000 0.000) 11.472 2.875 ( -0.144 0.000 0.000) 0.144 2.924 ( -2.571 0.000 0.000) 2.571 3.566 ( -0.024 0.000 0.000) 0.024 3.577 ( 0.185 0.000 0.000) 0.185 3.610 ( 1.064 0.000 0.000) 1.064 3.669 ( 1.077 0.000 0.000) 1.077 3.712 ( -0.075 0.000 0.000) 0.075 3.729 ( -0.790 0.000 0.000) 0.790 3.744 ( 1.263 0.000 0.000) 1.263 3.758 ( 0.985 0.000 0.000) 0.985 3.781 ( 0.409 0.000 0.000) 0.409 3.809 ( -0.208 0.000 0.000) 0.208 3.850 ( -1.068 0.000 0.000) 1.068 3.890 ( -3.006 0.000 0.000) 3.006 4.592 ( -0.440 0.000 0.000) 0.440 4.601 ( -2.623 0.000 0.000) 2.623 4.680 ( 4.212 0.000 0.000) 4.212 4.700 ( -1.545 0.000 0.000) 1.545 4.709 ( -3.038 0.000 0.000) 3.038 4.730 ( -0.392 0.000 0.000) 0.392 4.859 ( -2.459 0.000 0.000) 2.459 4.900 ( 0.194 0.000 0.000) 0.194 4.938 ( 0.862 0.000 0.000) 0.862 5.003 ( -1.127 0.000 0.000) 1.127 5.010 ( -3.849 0.000 0.000) 3.849 5.030 ( 4.745 0.000 0.000) 4.745 5.102 ( 0.698 0.000 0.000) 0.698 5.162 ( -3.537 0.000 0.000) 3.537 5.275 ( 0.224 0.000 0.000) 0.224 5.321 ( 0.481 0.000 0.000) 0.481 5.351 ( -0.958 0.000 0.000) 0.958 5.412 ( 0.390 0.000 0.000) 0.390 5.456 ( -5.969 0.000 0.000) 5.969 5.535 ( -3.323 0.000 0.000) 3.323 5.537 ( -2.108 0.000 0.000) 2.108 5.624 ( -5.800 0.000 0.000) 5.800 5.858 ( 1.215 0.000 0.000) 1.215 5.940 ( -1.921 0.000 0.000) 1.921 ======================= Grid point 3 (4/32) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.589 ( -0.784 0.000 0.000) 0.784 0.590 ( -0.812 0.000 0.000) 0.812 0.591 ( 5.742 0.000 0.000) 5.742 0.643 ( 0.138 0.000 0.000) 0.138 0.659 ( -1.396 0.000 0.000) 1.396 0.660 ( -0.631 0.000 0.000) 0.631 0.688 ( 3.559 0.000 0.000) 3.559 0.708 ( 4.453 0.000 0.000) 4.453 0.734 ( 0.167 0.000 0.000) 0.167 0.787 ( 5.689 0.000 0.000) 5.689 0.810 ( 1.781 0.000 0.000) 1.781 0.815 ( -3.354 0.000 0.000) 3.354 0.841 ( -0.481 0.000 0.000) 0.481 0.845 ( 0.022 0.000 0.000) 0.022 0.895 ( 4.230 0.000 0.000) 4.230 0.908 ( -5.516 0.000 0.000) 5.516 0.925 ( -2.842 0.000 0.000) 2.842 0.971 ( 0.344 0.000 0.000) 0.344 0.981 ( 4.688 0.000 0.000) 4.688 0.993 ( 3.303 0.000 0.000) 3.303 1.026 ( 4.092 0.000 0.000) 4.092 1.069 ( -2.012 0.000 0.000) 2.012 1.077 ( 3.636 0.000 0.000) 3.636 1.100 ( -6.309 0.000 0.000) 6.309 1.129 ( 2.241 0.000 0.000) 2.241 1.138 ( -2.320 0.000 0.000) 2.320 1.159 ( 0.411 0.000 0.000) 0.411 1.168 ( -0.995 0.000 0.000) 0.995 1.182 ( -3.606 0.000 0.000) 3.606 1.200 ( 1.178 0.000 0.000) 1.178 1.293 ( 0.122 0.000 0.000) 0.122 1.310 ( 2.228 0.000 0.000) 2.228 1.316 ( -1.839 0.000 0.000) 1.839 1.332 ( 2.976 0.000 0.000) 2.976 1.368 ( 2.584 0.000 0.000) 2.584 1.378 ( 2.580 0.000 0.000) 2.580 1.428 ( -3.035 0.000 0.000) 3.035 1.429 ( -6.504 0.000 0.000) 6.504 1.461 ( -0.180 0.000 0.000) 0.180 1.498 ( -4.929 0.000 0.000) 4.929 1.591 ( 11.236 0.000 0.000) 11.236 1.592 ( 3.718 0.000 0.000) 3.718 1.597 ( 4.403 0.000 0.000) 4.403 1.631 ( 8.624 0.000 0.000) 8.624 1.793 ( -6.124 0.000 0.000) 6.124 1.806 ( -6.124 0.000 0.000) 6.124 1.834 ( -10.664 0.000 0.000) 10.664 1.836 ( -9.922 0.000 0.000) 9.922 2.059 ( 5.925 0.000 0.000) 5.925 2.076 ( 0.538 0.000 0.000) 0.538 2.090 ( 0.191 0.000 0.000) 0.191 2.104 ( -1.605 0.000 0.000) 1.605 2.134 ( -0.301 0.000 0.000) 0.301 2.180 ( -3.081 0.000 0.000) 3.081 2.275 ( 7.922 0.000 0.000) 7.922 2.284 ( 5.355 0.000 0.000) 5.355 2.342 ( 5.961 0.000 0.000) 5.961 2.358 ( 0.135 0.000 0.000) 0.135 2.386 ( 5.995 0.000 0.000) 5.995 2.418 ( -3.874 0.000 0.000) 3.874 2.426 ( -1.891 0.000 0.000) 1.891 2.453 ( 2.303 0.000 0.000) 2.303 2.462 ( 2.502 0.000 0.000) 2.502 2.514 ( -3.355 0.000 0.000) 3.355 2.531 ( -3.308 0.000 0.000) 3.308 2.607 ( -12.539 0.000 0.000) 12.539 2.638 ( 0.890 0.000 0.000) 0.890 2.682 ( -3.135 0.000 0.000) 3.135 2.794 ( 3.256 0.000 0.000) 3.256 2.830 ( 3.894 0.000 0.000) 3.894 2.864 ( -3.412 0.000 0.000) 3.412 2.876 ( -0.608 0.000 0.000) 0.608 3.571 ( 0.419 0.000 0.000) 0.419 3.578 ( -0.175 0.000 0.000) 0.175 3.629 ( 1.419 0.000 0.000) 1.419 3.676 ( -2.925 0.000 0.000) 2.925 3.689 ( 0.987 0.000 0.000) 0.987 3.710 ( -1.073 0.000 0.000) 1.073 3.766 ( 0.825 0.000 0.000) 0.825 3.772 ( 0.269 0.000 0.000) 0.269 3.793 ( 0.729 0.000 0.000) 0.729 3.805 ( -0.344 0.000 0.000) 0.344 3.840 ( 0.039 0.000 0.000) 0.039 3.849 ( -1.009 0.000 0.000) 1.009 4.569 ( -0.476 0.000 0.000) 0.476 4.576 ( -0.929 0.000 0.000) 0.929 4.668 ( -0.899 0.000 0.000) 0.899 4.672 ( -1.020 0.000 0.000) 1.020 4.742 ( 1.524 0.000 0.000) 1.524 4.769 ( 1.878 0.000 0.000) 1.878 4.819 ( 2.115 0.000 0.000) 2.115 4.905 ( 0.381 0.000 0.000) 0.381 4.926 ( -1.739 0.000 0.000) 1.739 4.972 ( -9.479 0.000 0.000) 9.479 4.976 ( 0.279 0.000 0.000) 0.279 4.986 ( -0.608 0.000 0.000) 0.608 5.152 ( 3.946 0.000 0.000) 3.946 5.171 ( 5.128 0.000 0.000) 5.128 5.244 ( -4.917 0.000 0.000) 4.917 5.256 ( -2.597 0.000 0.000) 2.597 5.393 ( 2.051 0.000 0.000) 2.051 5.416 ( -0.328 0.000 0.000) 0.328 5.417 ( 1.208 0.000 0.000) 1.208 5.471 ( -3.550 0.000 0.000) 3.550 5.513 ( -0.471 0.000 0.000) 0.471 5.528 ( -2.591 0.000 0.000) 2.591 5.876 ( 0.965 0.000 0.000) 0.965 5.903 ( -1.677 0.000 0.000) 1.677 ======================= Grid point 7 (5/32) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.207 ( 0.000 -10.923 0.000) 10.923 0.207 ( 0.000 10.923 0.000) 10.923 0.280 ( 0.000 -13.281 0.000) 13.281 0.280 ( 0.000 13.281 0.000) 13.281 0.431 ( 0.000 -24.947 0.000) 24.947 0.431 ( 0.000 24.947 0.000) 24.947 0.536 ( 0.000 -0.767 0.000) 0.767 0.536 ( 0.000 0.767 0.000) 0.767 0.633 ( 0.000 -0.983 0.000) 0.983 0.633 ( 0.000 0.983 0.000) 0.983 0.710 ( 0.000 -3.810 0.000) 3.810 0.710 ( 0.000 3.810 0.000) 3.810 0.836 ( 0.000 -2.946 0.000) 2.946 0.836 ( 0.000 2.946 0.000) 2.946 0.928 ( 0.000 -2.274 0.000) 2.274 0.928 ( 0.000 2.274 0.000) 2.274 1.009 ( 0.000 -0.614 0.000) 0.614 1.009 ( 0.000 0.614 0.000) 0.614 1.022 ( 0.000 -2.735 0.000) 2.735 1.022 ( 0.000 2.735 0.000) 2.735 1.057 ( 0.000 -0.967 0.000) 0.967 1.057 ( 0.000 0.967 0.000) 0.967 1.094 ( 0.000 -0.738 0.000) 0.738 1.094 ( 0.000 0.738 0.000) 0.738 1.121 ( 0.000 -4.256 0.000) 4.256 1.121 ( 0.000 4.256 0.000) 4.256 1.155 ( 0.000 -8.032 0.000) 8.032 1.155 ( 0.000 8.032 0.000) 8.032 1.156 ( 0.000 -2.245 0.000) 2.245 1.156 ( 0.000 2.245 0.000) 2.245 1.220 ( 0.000 -2.703 0.000) 2.703 1.220 ( 0.000 2.703 0.000) 2.703 1.278 ( 0.000 -4.829 0.000) 4.829 1.278 ( 0.000 4.829 0.000) 4.829 1.311 ( 0.000 -1.338 0.000) 1.338 1.311 ( 0.000 1.338 0.000) 1.338 1.357 ( 0.000 -5.724 0.000) 5.724 1.357 ( 0.000 5.724 0.000) 5.724 1.437 ( 0.000 -4.925 0.000) 4.925 1.437 ( 0.000 4.925 0.000) 4.925 1.567 ( 0.000 -12.829 0.000) 12.829 1.567 ( 0.000 12.829 0.000) 12.829 1.781 ( 0.000 -12.723 0.000) 12.723 1.781 ( 0.000 12.723 0.000) 12.723 1.914 ( 0.000 -10.665 0.000) 10.665 1.914 ( 0.000 10.665 0.000) 10.665 1.919 ( 0.000 -10.416 0.000) 10.416 1.919 ( 0.000 10.416 0.000) 10.416 2.115 ( 0.000 -8.749 0.000) 8.749 2.115 ( 0.000 8.749 0.000) 8.749 2.122 ( 0.000 -1.120 0.000) 1.120 2.122 ( 0.000 1.120 0.000) 1.120 2.141 ( 0.000 -1.416 0.000) 1.416 2.141 ( 0.000 1.416 0.000) 1.416 2.209 ( 0.000 -0.069 0.000) 0.069 2.209 ( 0.000 0.069 0.000) 0.069 2.317 ( 0.000 -0.642 0.000) 0.642 2.317 ( 0.000 0.642 0.000) 0.642 2.363 ( 0.000 -8.023 0.000) 8.023 2.363 ( 0.000 8.023 0.000) 8.023 2.375 ( 0.000 -4.044 0.000) 4.044 2.375 ( 0.000 4.044 0.000) 4.044 2.542 ( 0.000 -0.180 0.000) 0.180 2.542 ( 0.000 0.180 0.000) 0.180 2.678 ( 0.000 -4.803 0.000) 4.803 2.678 ( 0.000 4.803 0.000) 4.803 2.708 ( 0.000 -2.486 0.000) 2.486 2.708 ( 0.000 2.486 0.000) 2.486 2.813 ( 0.000 -5.772 0.000) 5.772 2.813 ( 0.000 5.772 0.000) 5.772 3.088 ( 0.000 -4.746 0.000) 4.746 3.088 ( 0.000 4.746 0.000) 4.746 3.547 ( 0.000 -0.266 0.000) 0.266 3.547 ( 0.000 0.266 0.000) 0.266 3.572 ( 0.000 -0.077 0.000) 0.077 3.572 ( 0.000 0.077 0.000) 0.077 3.717 ( 0.000 -0.640 0.000) 0.640 3.717 ( 0.000 0.640 0.000) 0.640 3.784 ( 0.000 -0.751 0.000) 0.751 3.784 ( 0.000 0.751 0.000) 0.751 3.807 ( 0.000 -0.799 0.000) 0.799 3.807 ( 0.000 0.799 0.000) 0.799 3.941 ( 0.000 -2.999 0.000) 2.999 3.941 ( 0.000 2.999 0.000) 2.999 4.564 ( 0.000 -1.533 0.000) 1.533 4.564 ( 0.000 1.533 0.000) 1.533 4.663 ( 0.000 -2.763 0.000) 2.763 4.663 ( 0.000 2.763 0.000) 2.763 4.783 ( 0.000 -3.328 0.000) 3.328 4.783 ( 0.000 3.328 0.000) 3.328 4.866 ( 0.000 -1.470 0.000) 1.470 4.866 ( 0.000 1.470 0.000) 1.470 4.910 ( 0.000 -1.723 0.000) 1.723 4.910 ( 0.000 1.723 0.000) 1.723 5.139 ( 0.000 -1.958 0.000) 1.958 5.139 ( 0.000 1.958 0.000) 1.958 5.174 ( 0.000 -6.748 0.000) 6.748 5.174 ( 0.000 6.748 0.000) 6.748 5.313 ( 0.000 -3.691 0.000) 3.691 5.313 ( 0.000 3.691 0.000) 3.691 5.433 ( 0.000 -2.994 0.000) 2.994 5.433 ( 0.000 2.994 0.000) 2.994 5.643 ( 0.000 -5.488 0.000) 5.488 5.643 ( 0.000 5.488 0.000) 5.488 5.704 ( 0.000 -2.255 0.000) 2.255 5.704 ( 0.000 2.255 0.000) 2.255 5.861 ( 0.000 -8.161 0.000) 8.161 5.861 ( 0.000 8.161 0.000) 8.161 ======================= Grid point 9 (6/32) ======================= q-point: ( 0.14 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.297 ( 8.041 -1.190 0.000) 8.128 0.297 ( 8.041 1.190 0.000) 8.128 0.352 ( 9.550 -0.708 0.000) 9.576 0.352 ( 9.550 0.708 0.000) 9.576 0.585 ( 4.491 -0.266 0.000) 4.499 0.585 ( 4.491 0.266 0.000) 4.499 0.634 ( 9.358 -7.240 0.000) 11.832 0.634 ( 9.358 7.240 0.000) 11.832 0.687 ( 7.764 -5.353 0.000) 9.431 0.687 ( 7.764 5.353 0.000) 9.431 0.709 ( 0.035 -1.494 0.000) 1.494 0.709 ( 0.035 1.494 0.000) 1.494 0.833 ( -5.010 -2.102 0.000) 5.434 0.833 ( -5.010 2.102 0.000) 5.434 0.887 ( 2.061 -1.159 0.000) 2.364 0.887 ( 2.061 1.159 0.000) 2.364 0.932 ( -4.967 -1.450 0.000) 5.174 0.932 ( -4.967 1.450 0.000) 5.174 0.973 ( -4.867 -1.141 0.000) 4.999 0.973 ( -4.867 1.141 0.000) 4.999 1.090 ( 2.862 -2.260 0.000) 3.647 1.090 ( 2.862 2.260 0.000) 3.647 1.098 ( -1.670 -0.090 0.000) 1.672 1.098 ( -1.670 0.090 0.000) 1.672 1.137 ( -0.690 -0.696 0.000) 0.980 1.137 ( -0.690 0.696 0.000) 0.980 1.174 ( 1.987 -3.726 0.000) 4.223 1.174 ( 1.987 3.726 0.000) 4.223 1.193 ( 1.589 -0.047 0.000) 1.590 1.193 ( 1.589 0.047 0.000) 1.590 1.233 ( 4.283 -0.215 0.000) 4.289 1.233 ( 4.283 0.215 0.000) 4.289 1.289 ( -0.031 -0.156 0.000) 0.159 1.289 ( -0.031 0.156 0.000) 0.159 1.334 ( 1.556 -0.044 0.000) 1.556 1.334 ( 1.556 0.044 0.000) 1.556 1.348 ( -0.053 -1.194 0.000) 1.195 1.348 ( -0.053 1.194 0.000) 1.195 1.402 ( 0.300 -1.477 0.000) 1.507 1.402 ( 0.300 1.477 0.000) 1.507 1.628 ( -5.656 -6.348 0.000) 8.502 1.628 ( -5.656 6.348 0.000) 8.502 1.738 ( 6.033 -6.099 0.000) 8.579 1.738 ( 6.033 6.099 0.000) 8.579 1.868 ( -3.611 -7.842 0.000) 8.633 1.868 ( -3.611 7.842 0.000) 8.633 1.972 ( 3.591 -5.596 0.000) 6.649 1.972 ( 3.591 5.596 0.000) 6.649 2.062 ( -6.419 -2.946 0.000) 7.062 2.062 ( -6.419 2.946 0.000) 7.062 2.098 ( -2.439 -0.651 0.000) 2.525 2.098 ( -2.439 0.651 0.000) 2.525 2.185 ( -0.294 -1.389 0.000) 1.420 2.185 ( -0.294 1.389 0.000) 1.420 2.220 ( 4.101 -7.072 0.000) 8.175 2.220 ( 4.101 7.072 0.000) 8.175 2.270 ( -1.730 -1.709 0.000) 2.432 2.270 ( -1.730 1.709 0.000) 2.432 2.305 ( -1.746 -0.039 0.000) 1.747 2.305 ( -1.746 0.039 0.000) 1.747 2.445 ( 2.321 -1.384 0.000) 2.702 2.445 ( 2.321 1.384 0.000) 2.702 2.535 ( -0.702 -0.611 0.000) 0.931 2.535 ( -0.702 0.611 0.000) 0.931 2.673 ( -0.610 -1.409 0.000) 1.536 2.673 ( -0.610 1.409 0.000) 1.536 2.704 ( -0.316 -1.740 0.000) 1.768 2.704 ( -0.316 1.740 0.000) 1.768 2.817 ( 0.555 -4.772 0.000) 4.804 2.817 ( 0.555 4.772 0.000) 4.804 3.023 ( -5.870 -2.928 0.000) 6.560 3.023 ( -5.870 2.928 0.000) 6.560 3.571 ( -0.023 -0.033 0.000) 0.041 3.571 ( -0.023 0.033 0.000) 0.041 3.589 ( 2.766 -1.764 0.000) 3.280 3.589 ( 2.766 1.764 0.000) 3.280 3.727 ( 0.915 -0.325 0.000) 0.971 3.727 ( 0.915 0.325 0.000) 0.971 3.743 ( -1.592 -0.277 0.000) 1.616 3.743 ( -1.592 0.277 0.000) 1.616 3.803 ( -0.330 -0.423 0.000) 0.537 3.803 ( -0.330 0.423 0.000) 0.537 3.916 ( -2.186 -2.710 0.000) 3.482 3.916 ( -2.186 2.710 0.000) 3.482 4.601 ( 1.391 -0.004 0.000) 1.391 4.601 ( 1.391 0.004 0.000) 1.391 4.681 ( 0.623 -2.076 0.000) 2.168 4.681 ( 0.623 2.076 0.000) 2.168 4.753 ( -1.774 -2.574 0.000) 3.126 4.753 ( -1.774 2.574 0.000) 3.126 4.880 ( 0.489 -0.059 0.000) 0.493 4.880 ( 0.489 0.059 0.000) 0.493 4.929 ( 1.770 -0.107 0.000) 1.773 4.929 ( 1.770 0.107 0.000) 1.773 5.073 ( -3.878 -0.281 0.000) 3.889 5.073 ( -3.878 0.281 0.000) 3.889 5.159 ( -1.388 -1.634 0.000) 2.144 5.159 ( -1.388 1.634 0.000) 2.144 5.301 ( -0.419 -0.712 0.000) 0.826 5.301 ( -0.419 0.712 0.000) 0.826 5.378 ( -0.986 -1.868 0.000) 2.112 5.378 ( -0.986 1.868 0.000) 2.112 5.608 ( -3.314 -0.244 0.000) 3.323 5.608 ( -3.314 0.244 0.000) 3.323 5.647 ( -4.856 -1.733 0.000) 5.156 5.647 ( -4.856 1.733 0.000) 5.156 5.912 ( 1.212 -5.428 0.000) 5.561 5.912 ( 1.212 5.428 0.000) 5.561 ======================= Grid point 11 (7/32) ======================= q-point: ( 0.29 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.475 ( 8.181 -2.400 0.000) 8.526 0.475 ( 8.181 2.400 0.000) 8.526 0.549 ( 8.405 -0.594 0.000) 8.426 0.549 ( 8.405 0.594 0.000) 8.426 0.652 ( 0.775 -1.890 0.000) 2.043 0.652 ( 0.775 1.890 0.000) 2.043 0.712 ( -1.950 -0.030 0.000) 1.950 0.712 ( -1.950 0.030 0.000) 1.950 0.743 ( 5.170 -3.180 0.000) 6.070 0.743 ( 5.170 3.180 0.000) 6.070 0.758 ( 0.407 -2.876 0.000) 2.904 0.758 ( 0.407 2.876 0.000) 2.904 0.822 ( 0.291 -0.568 0.000) 0.638 0.822 ( 0.291 0.568 0.000) 0.638 0.883 ( -1.851 -0.576 0.000) 1.938 0.883 ( -1.851 0.576 0.000) 1.938 0.907 ( 4.770 -2.889 0.000) 5.577 0.907 ( 4.770 2.889 0.000) 5.577 0.957 ( 1.634 -1.066 0.000) 1.951 0.957 ( 1.634 1.066 0.000) 1.951 1.028 ( -3.582 -1.117 0.000) 3.752 1.028 ( -3.582 1.117 0.000) 3.752 1.116 ( 1.339 -0.593 0.000) 1.464 1.116 ( 1.339 0.593 0.000) 1.464 1.143 ( 0.576 -0.561 0.000) 0.804 1.143 ( 0.576 0.561 0.000) 0.804 1.185 ( -0.728 -1.510 0.000) 1.676 1.185 ( -0.728 1.510 0.000) 1.676 1.243 ( 0.527 -0.078 0.000) 0.533 1.243 ( 0.527 0.078 0.000) 0.533 1.262 ( -1.227 -0.013 0.000) 1.227 1.262 ( -1.227 0.013 0.000) 1.227 1.334 ( 4.848 -0.278 0.000) 4.856 1.334 ( 4.848 0.278 0.000) 4.856 1.368 ( 2.007 -0.844 0.000) 2.177 1.368 ( 2.007 0.844 0.000) 2.177 1.397 ( 2.081 -1.422 0.000) 2.521 1.397 ( 2.081 1.422 0.000) 2.521 1.440 ( 5.298 -1.402 0.000) 5.480 1.440 ( 5.298 1.402 0.000) 5.480 1.455 ( -7.202 -6.469 0.000) 9.681 1.455 ( -7.202 6.469 0.000) 9.681 1.766 ( -6.014 -5.954 0.000) 8.462 1.766 ( -6.014 5.954 0.000) 8.462 1.866 ( -5.730 -2.576 0.000) 6.283 1.866 ( -5.730 2.576 0.000) 6.283 1.961 ( 6.333 -6.977 0.000) 9.423 1.961 ( 6.333 6.977 0.000) 9.423 2.016 ( -4.576 -0.209 0.000) 4.581 2.016 ( -4.576 0.209 0.000) 4.581 2.059 ( 3.911 -1.056 0.000) 4.051 2.059 ( 3.911 1.056 0.000) 4.051 2.128 ( -2.404 -1.653 0.000) 2.918 2.128 ( -2.404 1.653 0.000) 2.918 2.249 ( -2.946 -0.182 0.000) 2.952 2.249 ( -2.946 0.182 0.000) 2.952 2.311 ( 4.101 -4.100 0.000) 5.799 2.311 ( 4.101 4.100 0.000) 5.799 2.319 ( 3.269 -6.653 0.000) 7.412 2.319 ( 3.269 6.653 0.000) 7.412 2.470 ( 0.233 -0.476 0.000) 0.530 2.470 ( 0.233 0.476 0.000) 0.530 2.520 ( -0.377 -2.466 0.000) 2.495 2.520 ( -0.377 2.466 0.000) 2.495 2.655 ( -2.400 -3.124 0.000) 3.939 2.655 ( -2.400 3.124 0.000) 3.939 2.677 ( -1.839 -1.348 0.000) 2.280 2.677 ( -1.839 1.348 0.000) 2.280 2.839 ( 1.173 -2.923 0.000) 3.150 2.839 ( 1.173 2.923 0.000) 3.150 2.891 ( -5.716 -2.828 0.000) 6.377 2.891 ( -5.716 2.828 0.000) 6.377 3.572 ( 0.171 -0.149 0.000) 0.227 3.572 ( 0.171 0.149 0.000) 0.227 3.632 ( 1.347 -1.944 0.000) 2.365 3.632 ( 1.347 1.944 0.000) 2.365 3.727 ( -0.716 -0.071 0.000) 0.720 3.727 ( -0.716 0.071 0.000) 0.720 3.750 ( 1.193 -0.087 0.000) 1.196 3.750 ( 1.193 0.087 0.000) 1.196 3.797 ( -0.146 -1.076 0.000) 1.086 3.797 ( -0.146 1.076 0.000) 1.086 3.869 ( -2.054 -1.261 0.000) 2.410 3.869 ( -2.054 1.261 0.000) 2.410 4.600 ( -1.279 -0.152 0.000) 1.288 4.600 ( -1.279 0.152 0.000) 1.288 4.680 ( -0.352 -1.153 0.000) 1.205 4.680 ( -0.352 1.153 0.000) 1.205 4.726 ( -0.248 -1.202 0.000) 1.228 4.726 ( -0.248 1.202 0.000) 1.228 4.898 ( 0.257 -2.352 0.000) 2.366 4.898 ( 0.257 2.352 0.000) 2.366 4.940 ( -0.560 -3.867 0.000) 3.908 4.940 ( -0.560 3.867 0.000) 3.908 5.040 ( -0.409 -0.914 0.000) 1.002 5.040 ( -0.409 0.914 0.000) 1.002 5.116 ( -1.776 -1.793 0.000) 2.524 5.116 ( -1.776 1.793 0.000) 2.524 5.295 ( -0.479 -1.478 0.000) 1.554 5.295 ( -0.479 1.478 0.000) 1.554 5.390 ( 1.533 -0.772 0.000) 1.716 5.390 ( 1.533 0.772 0.000) 1.716 5.509 ( -5.584 -0.880 0.000) 5.653 5.509 ( -5.584 0.880 0.000) 5.653 5.562 ( -3.203 -2.327 0.000) 3.959 5.562 ( -3.203 2.327 0.000) 3.959 5.908 ( -0.963 -2.224 0.000) 2.424 5.908 ( -0.963 2.224 0.000) 2.424 ======================= Grid point 13 (8/32) ======================= q-point: ( 0.43 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.585 ( 0.147 -0.128 0.000) 0.195 0.585 ( 0.147 0.128 0.000) 0.195 0.623 ( 3.221 -1.756 0.000) 3.668 0.623 ( 3.221 1.756 0.000) 3.668 0.668 ( 0.232 -1.228 0.000) 1.250 0.668 ( 0.232 1.228 0.000) 1.250 0.699 ( 0.319 -2.673 0.000) 2.692 0.699 ( 0.319 2.673 0.000) 2.692 0.748 ( 1.190 -3.931 0.000) 4.107 0.748 ( 1.190 3.931 0.000) 4.107 0.817 ( -1.167 -0.070 0.000) 1.169 0.817 ( -1.167 0.070 0.000) 1.169 0.853 ( 1.383 -3.637 0.000) 3.891 0.853 ( 1.383 3.637 0.000) 3.891 0.897 ( 2.352 -0.636 0.000) 2.437 0.897 ( 2.352 0.636 0.000) 2.437 0.944 ( 0.346 -0.509 0.000) 0.616 0.944 ( 0.346 0.509 0.000) 0.616 0.980 ( 1.304 -0.671 0.000) 1.467 0.980 ( 1.304 0.671 0.000) 1.467 1.048 ( 5.595 -1.608 0.000) 5.821 1.048 ( 5.595 1.608 0.000) 5.821 1.098 ( -3.721 -0.754 0.000) 3.796 1.098 ( -3.721 0.754 0.000) 3.796 1.143 ( -2.719 -0.326 0.000) 2.738 1.143 ( -2.719 0.326 0.000) 2.738 1.161 ( -0.212 -0.001 0.000) 0.212 1.161 ( -0.212 0.001 0.000) 0.212 1.189 ( -0.881 -0.595 0.000) 1.063 1.189 ( -0.881 0.595 0.000) 1.063 1.270 ( -1.679 -0.008 0.000) 1.679 1.270 ( -1.679 0.008 0.000) 1.679 1.328 ( -0.073 -2.554 0.000) 2.556 1.328 ( -0.073 2.554 0.000) 2.556 1.368 ( -2.279 -1.818 0.000) 2.915 1.368 ( -2.279 1.818 0.000) 2.915 1.442 ( 3.841 -1.962 0.000) 4.313 1.442 ( 3.841 1.962 0.000) 4.313 1.482 ( 4.251 -6.572 0.000) 7.828 1.482 ( 4.251 6.572 0.000) 7.828 1.574 ( 0.593 -0.943 0.000) 1.114 1.574 ( 0.593 0.943 0.000) 1.114 1.685 ( 4.047 -0.062 0.000) 4.048 1.685 ( 4.047 0.062 0.000) 4.048 1.718 ( -5.092 -0.101 0.000) 5.093 1.718 ( -5.092 0.101 0.000) 5.093 1.866 ( -9.161 -0.161 0.000) 9.162 1.866 ( -9.161 0.161 0.000) 9.162 2.080 ( 1.791 -0.076 0.000) 1.793 2.080 ( 1.791 0.076 0.000) 1.793 2.093 ( -0.018 -0.024 0.000) 0.030 2.093 ( -0.018 0.024 0.000) 0.030 2.166 ( -0.242 -0.552 0.000) 0.603 2.166 ( -0.242 0.552 0.000) 0.603 2.261 ( 9.662 -0.004 0.000) 9.662 2.261 ( 9.662 0.004 0.000) 9.662 2.349 ( 0.671 -0.350 0.000) 0.756 2.349 ( 0.671 0.350 0.000) 0.756 2.400 ( 3.577 -0.823 0.000) 3.671 2.400 ( 3.577 0.823 0.000) 3.671 2.449 ( -2.650 -1.402 0.000) 2.999 2.449 ( -2.650 1.402 0.000) 2.999 2.506 ( -8.065 -3.204 0.000) 8.679 2.506 ( -8.065 3.204 0.000) 8.679 2.532 ( -0.946 -0.597 0.000) 1.118 2.532 ( -0.946 0.597 0.000) 1.118 2.696 ( 2.859 -4.825 0.000) 5.608 2.696 ( 2.859 4.825 0.000) 5.608 2.775 ( -4.428 -5.485 0.000) 7.049 2.775 ( -4.428 5.485 0.000) 7.049 2.890 ( 1.488 -1.233 0.000) 1.933 2.890 ( 1.488 1.233 0.000) 1.933 3.575 ( 0.078 -0.130 0.000) 0.152 3.575 ( 0.078 0.130 0.000) 0.152 3.647 ( 0.393 -1.456 0.000) 1.508 3.647 ( 0.393 1.456 0.000) 1.508 3.705 ( -1.121 -0.346 0.000) 1.173 3.705 ( -1.121 0.346 0.000) 1.173 3.770 ( 0.676 -0.070 0.000) 0.680 3.770 ( 0.676 0.070 0.000) 0.680 3.797 ( 0.027 -0.297 0.000) 0.299 3.797 ( 0.027 0.297 0.000) 0.299 3.845 ( -0.462 -0.187 0.000) 0.498 3.845 ( -0.462 0.187 0.000) 0.498 4.574 ( -0.830 -0.167 0.000) 0.847 4.574 ( -0.830 0.167 0.000) 0.847 4.667 ( -0.590 -0.055 0.000) 0.592 4.667 ( -0.590 0.055 0.000) 0.592 4.756 ( 2.434 -0.828 0.000) 2.571 4.756 ( 2.434 0.828 0.000) 2.571 4.860 ( -2.944 -4.161 0.000) 5.097 4.860 ( -2.944 4.161 0.000) 5.097 4.939 ( -0.058 -0.849 0.000) 0.851 4.939 ( -0.058 0.849 0.000) 0.851 4.992 ( -2.195 -0.001 0.000) 2.195 4.992 ( -2.195 0.001 0.000) 2.195 5.161 ( 4.753 -0.787 0.000) 4.818 5.161 ( 4.753 0.787 0.000) 4.818 5.257 ( -3.793 -0.046 0.000) 3.793 5.257 ( -3.793 0.046 0.000) 3.793 5.415 ( 0.213 -0.000 0.000) 0.213 5.415 ( 0.213 0.000 0.000) 0.213 5.432 ( -1.273 -3.430 0.000) 3.659 5.432 ( -1.273 3.430 0.000) 3.659 5.519 ( -1.082 -0.266 0.000) 1.114 5.519 ( -1.082 0.266 0.000) 1.114 5.890 ( -0.571 -0.645 0.000) 0.861 5.890 ( -0.571 0.645 0.000) 0.861 ======================= Grid point 21 (9/32) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.216 ( 0.000 0.000 10.377) 10.377 0.270 ( 0.000 0.000 11.810) 11.810 0.499 ( 0.000 0.000 9.694) 9.694 0.511 ( 0.000 0.000 6.637) 6.637 0.526 ( 0.000 0.000 7.459) 7.459 0.541 ( 0.000 0.000 3.587) 3.587 0.560 ( 0.000 0.000 11.161) 11.161 0.600 ( 0.000 0.000 -0.348) 0.348 0.637 ( 0.000 0.000 1.145) 1.145 0.672 ( 0.000 0.000 4.433) 4.433 0.701 ( 0.000 0.000 2.725) 2.725 0.851 ( 0.000 0.000 -2.610) 2.610 0.870 ( 0.000 0.000 -2.406) 2.406 0.882 ( 0.000 0.000 -1.983) 1.983 0.913 ( 0.000 0.000 0.419) 0.419 0.950 ( 0.000 0.000 2.590) 2.590 0.967 ( 0.000 0.000 -3.084) 3.084 0.986 ( 0.000 0.000 -5.207) 5.207 0.988 ( 0.000 0.000 3.407) 3.407 1.016 ( 0.000 0.000 -0.565) 0.565 1.026 ( 0.000 0.000 2.898) 2.898 1.045 ( 0.000 0.000 -0.470) 0.470 1.075 ( 0.000 0.000 0.960) 0.960 1.082 ( 0.000 0.000 4.974) 4.974 1.085 ( 0.000 0.000 2.311) 2.311 1.112 ( 0.000 0.000 0.944) 0.944 1.155 ( 0.000 0.000 1.347) 1.347 1.161 ( 0.000 0.000 -1.759) 1.759 1.172 ( 0.000 0.000 1.469) 1.469 1.210 ( 0.000 0.000 2.010) 2.010 1.218 ( 0.000 0.000 -4.942) 4.942 1.273 ( 0.000 0.000 5.973) 5.973 1.283 ( 0.000 0.000 1.745) 1.745 1.288 ( 0.000 0.000 1.928) 1.928 1.324 ( 0.000 0.000 2.236) 2.236 1.362 ( 0.000 0.000 -1.300) 1.300 1.363 ( 0.000 0.000 -1.762) 1.762 1.410 ( 0.000 0.000 9.521) 9.521 1.447 ( 0.000 0.000 1.604) 1.604 1.493 ( 0.000 0.000 -7.393) 7.393 1.522 ( 0.000 0.000 0.297) 0.297 1.585 ( 0.000 0.000 -0.214) 0.214 1.654 ( 0.000 0.000 -1.968) 1.968 1.701 ( 0.000 0.000 2.960) 2.960 1.739 ( 0.000 0.000 -12.470) 12.470 1.744 ( 0.000 0.000 -4.606) 4.606 1.850 ( 0.000 0.000 -5.435) 5.435 1.980 ( 0.000 0.000 -2.686) 2.686 2.089 ( 0.000 0.000 2.245) 2.245 2.097 ( 0.000 0.000 0.344) 0.344 2.108 ( 0.000 0.000 -5.471) 5.471 2.126 ( 0.000 0.000 -0.510) 0.510 2.144 ( 0.000 0.000 -3.919) 3.919 2.144 ( 0.000 0.000 -5.926) 5.926 2.277 ( 0.000 0.000 5.744) 5.744 2.288 ( 0.000 0.000 8.051) 8.051 2.317 ( 0.000 0.000 4.084) 4.084 2.348 ( 0.000 0.000 0.224) 0.224 2.363 ( 0.000 0.000 5.230) 5.230 2.410 ( 0.000 0.000 4.608) 4.608 2.447 ( 0.000 0.000 -7.040) 7.040 2.460 ( 0.000 0.000 2.244) 2.244 2.487 ( 0.000 0.000 -3.281) 3.281 2.503 ( 0.000 0.000 -3.024) 3.024 2.520 ( 0.000 0.000 -4.626) 4.626 2.680 ( 0.000 0.000 -1.387) 1.387 2.698 ( 0.000 0.000 0.616) 0.616 2.728 ( 0.000 0.000 -0.284) 0.284 2.757 ( 0.000 0.000 0.302) 0.302 2.896 ( 0.000 0.000 -3.305) 3.305 2.932 ( 0.000 0.000 -4.380) 4.380 3.113 ( 0.000 0.000 -1.863) 1.863 3.549 ( 0.000 0.000 -0.081) 0.081 3.564 ( 0.000 0.000 1.451) 1.451 3.569 ( 0.000 0.000 -0.460) 0.460 3.583 ( 0.000 0.000 0.307) 0.307 3.626 ( 0.000 0.000 -0.910) 0.910 3.673 ( 0.000 0.000 -2.941) 2.941 3.729 ( 0.000 0.000 -0.081) 0.081 3.819 ( 0.000 0.000 2.145) 2.145 3.890 ( 0.000 0.000 -0.159) 0.159 3.908 ( 0.000 0.000 -5.428) 5.428 3.921 ( 0.000 0.000 4.562) 4.562 3.979 ( 0.000 0.000 -0.735) 0.735 4.562 ( 0.000 0.000 0.965) 0.965 4.598 ( 0.000 0.000 0.691) 0.691 4.626 ( 0.000 0.000 0.237) 0.237 4.714 ( 0.000 0.000 -0.762) 0.762 4.722 ( 0.000 0.000 0.082) 0.082 4.746 ( 0.000 0.000 -2.763) 2.763 4.747 ( 0.000 0.000 -2.270) 2.270 4.795 ( 0.000 0.000 -2.105) 2.105 4.860 ( 0.000 0.000 -4.364) 4.364 5.003 ( 0.000 0.000 -2.882) 2.882 5.016 ( 0.000 0.000 2.436) 2.436 5.040 ( 0.000 0.000 -3.542) 3.542 5.151 ( 0.000 0.000 1.588) 1.588 5.296 ( 0.000 0.000 -2.908) 2.908 5.320 ( 0.000 0.000 4.188) 4.188 5.332 ( 0.000 0.000 0.411) 0.411 5.434 ( 0.000 0.000 -3.473) 3.473 5.440 ( 0.000 0.000 1.820) 1.820 5.446 ( 0.000 0.000 4.860) 4.860 5.594 ( 0.000 0.000 -6.607) 6.607 5.813 ( 0.000 0.000 3.536) 3.536 5.836 ( 0.000 0.000 6.158) 6.158 5.882 ( 0.000 0.000 7.295) 7.295 6.074 ( 0.000 0.000 -2.323) 2.323 ======================= Grid point 22 (10/32) ======================= q-point: ( 0.14 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.355 ( 10.252 0.000 4.999) 11.406 0.362 ( 7.137 0.000 8.481) 11.084 0.520 ( 1.712 0.000 1.137) 2.055 0.549 ( 2.730 0.000 5.886) 6.488 0.552 ( 2.433 0.000 4.581) 5.187 0.582 ( 3.804 0.000 5.066) 6.335 0.591 ( 4.622 0.000 3.480) 5.786 0.674 ( 3.188 0.000 0.465) 3.222 0.678 ( 3.315 0.000 1.935) 3.838 0.708 ( 6.315 0.000 7.182) 9.563 0.751 ( 4.610 0.000 3.253) 5.642 0.797 ( -3.631 0.000 -1.234) 3.835 0.830 ( -3.877 0.000 -0.396) 3.898 0.850 ( -2.464 0.000 1.756) 3.026 0.884 ( 0.704 0.000 -2.049) 2.167 0.926 ( -4.800 0.000 -0.618) 4.840 0.928 ( -3.012 0.000 1.823) 3.521 0.977 ( -1.635 0.000 2.537) 3.018 1.008 ( 1.085 0.000 -1.328) 1.715 1.021 ( 0.977 0.000 -1.757) 2.011 1.021 ( -1.688 0.000 1.030) 1.977 1.048 ( -1.080 0.000 -0.078) 1.083 1.080 ( -0.992 0.000 2.891) 3.057 1.083 ( -0.301 0.000 -2.345) 2.365 1.112 ( 2.786 0.000 0.624) 2.855 1.126 ( 3.484 0.000 -2.312) 4.181 1.136 ( 2.509 0.000 0.663) 2.595 1.197 ( -0.568 0.000 2.074) 2.150 1.198 ( 1.469 0.000 -1.653) 2.211 1.232 ( -0.902 0.000 -0.700) 1.142 1.234 ( -2.883 0.000 3.990) 4.922 1.248 ( 3.369 0.000 0.092) 3.371 1.274 ( -0.656 0.000 1.760) 1.878 1.319 ( 4.802 0.000 2.957) 5.640 1.323 ( -0.278 0.000 1.440) 1.466 1.368 ( 3.146 0.000 -0.201) 3.153 1.415 ( 0.029 0.000 -0.476) 0.477 1.417 ( -0.986 0.000 1.356) 1.676 1.450 ( -4.146 0.000 -0.075) 4.146 1.469 ( -5.894 0.000 -1.167) 6.009 1.537 ( 8.136 0.000 -3.260) 8.765 1.550 ( 1.416 0.000 2.794) 3.132 1.625 ( -3.117 0.000 -2.313) 3.882 1.653 ( 1.747 0.000 -8.869) 9.040 1.801 ( 2.461 0.000 -3.004) 3.883 1.812 ( 0.009 0.000 -2.215) 2.215 1.904 ( 6.880 0.000 -2.674) 7.382 1.991 ( -0.630 0.000 -1.560) 1.683 2.022 ( -4.700 0.000 -1.776) 5.025 2.024 ( -5.369 0.000 -1.501) 5.575 2.100 ( -1.240 0.000 -0.187) 1.254 2.122 ( -1.787 0.000 -1.071) 2.084 2.131 ( -0.563 0.000 0.766) 0.951 2.154 ( 1.064 0.000 -1.710) 2.014 2.242 ( -2.880 0.000 4.669) 5.486 2.256 ( 0.130 0.000 -2.415) 2.419 2.301 ( 0.894 0.000 -0.427) 0.991 2.358 ( -2.903 0.000 1.497) 3.266 2.370 ( -2.764 0.000 1.033) 2.951 2.412 ( 0.169 0.000 5.777) 5.779 2.470 ( 3.405 0.000 2.394) 4.163 2.473 ( 2.558 0.000 -5.068) 5.677 2.488 ( 3.745 0.000 1.884) 4.192 2.534 ( 0.757 0.000 0.485) 0.899 2.564 ( -1.193 0.000 -0.198) 1.209 2.586 ( -5.522 0.000 -2.833) 6.206 2.698 ( 2.058 0.000 -1.625) 2.622 2.713 ( -0.386 0.000 -2.903) 2.929 2.823 ( 2.863 0.000 2.674) 3.918 2.890 ( -0.180 0.000 -0.952) 0.969 2.946 ( 0.700 0.000 -1.566) 1.716 3.038 ( -7.331 0.000 -1.514) 7.485 3.551 ( -0.623 0.000 -0.717) 0.950 3.582 ( 1.912 0.000 0.243) 1.927 3.598 ( 0.175 0.000 1.115) 1.129 3.605 ( 3.630 0.000 -1.198) 3.822 3.635 ( 1.048 0.000 -1.490) 1.822 3.680 ( 0.801 0.000 -1.820) 1.988 3.731 ( 0.082 0.000 -0.895) 0.899 3.817 ( -0.156 0.000 1.537) 1.545 3.847 ( -3.848 0.000 0.271) 3.858 3.888 ( -1.406 0.000 -0.220) 1.423 3.890 ( -2.612 0.000 4.302) 5.032 3.919 ( -2.566 0.000 0.061) 2.567 4.592 ( 0.956 0.000 0.641) 1.151 4.613 ( 2.544 0.000 0.678) 2.633 4.672 ( -2.559 0.000 0.070) 2.560 4.727 ( 1.460 0.000 -1.120) 1.840 4.733 ( -0.934 0.000 -1.361) 1.650 4.743 ( 4.312 0.000 -4.153) 5.986 4.778 ( -1.148 0.000 -2.425) 2.683 4.800 ( -1.960 0.000 -5.671) 6.000 4.814 ( 4.105 0.000 -2.601) 4.860 4.996 ( -0.726 0.000 -1.071) 1.294 5.022 ( -0.206 0.000 3.280) 3.286 5.086 ( 2.120 0.000 -0.766) 2.254 5.136 ( -0.918 0.000 -1.792) 2.014 5.254 ( -2.548 0.000 0.203) 2.556 5.282 ( -3.418 0.000 2.537) 4.257 5.319 ( 0.035 0.000 4.288) 4.288 5.426 ( -0.245 0.000 0.555) 0.606 5.430 ( -0.812 0.000 -4.040) 4.121 5.456 ( -0.994 0.000 3.930) 4.054 5.522 ( -6.211 0.000 -5.364) 8.207 5.751 ( -5.682 0.000 3.670) 6.764 5.811 ( -2.065 0.000 1.458) 2.528 5.832 ( -4.680 0.000 6.119) 7.704 5.983 ( -5.467 0.000 -1.090) 5.575 ======================= Grid point 23 (11/32) ======================= q-point: ( 0.29 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.503 ( 6.385 0.000 4.210) 7.648 0.531 ( 6.023 0.000 -0.006) 6.023 0.589 ( 5.668 0.000 1.441) 5.848 0.605 ( 2.068 0.000 3.077) 3.708 0.624 ( 3.975 0.000 2.674) 4.791 0.661 ( 3.066 0.000 2.236) 3.795 0.689 ( 4.962 0.000 -2.405) 5.514 0.716 ( -3.070 0.000 2.172) 3.760 0.717 ( 0.279 0.000 3.884) 3.894 0.727 ( 0.794 0.000 0.024) 0.794 0.799 ( 1.133 0.000 0.154) 1.143 0.809 ( 1.405 0.000 0.709) 1.574 0.817 ( -2.525 0.000 0.224) 2.535 0.840 ( -1.500 0.000 2.524) 2.936 0.865 ( 4.314 0.000 -0.213) 4.320 0.888 ( 3.898 0.000 0.860) 3.992 0.922 ( 0.701 0.000 -1.473) 1.631 0.955 ( -3.109 0.000 -0.234) 3.118 0.988 ( -0.227 0.000 1.560) 1.577 0.988 ( 0.187 0.000 1.942) 1.951 1.018 ( 1.116 0.000 -1.271) 1.691 1.032 ( -3.108 0.000 0.275) 3.120 1.060 ( 1.344 0.000 -3.306) 3.569 1.066 ( -5.426 0.000 0.888) 5.498 1.116 ( -0.874 0.000 0.261) 0.912 1.163 ( -0.676 0.000 -1.264) 1.433 1.172 ( 0.639 0.000 -1.839) 1.947 1.207 ( 2.755 0.000 -1.971) 3.387 1.210 ( -1.555 0.000 -2.059) 2.581 1.232 ( -1.278 0.000 2.294) 2.626 1.234 ( 3.816 0.000 -1.304) 4.033 1.255 ( -0.109 0.000 1.815) 1.818 1.265 ( -1.451 0.000 0.285) 1.479 1.342 ( 0.574 0.000 -0.870) 1.042 1.356 ( -1.465 0.000 1.052) 1.803 1.377 ( -1.201 0.000 -0.980) 1.550 1.407 ( 2.654 0.000 0.489) 2.699 1.444 ( 4.035 0.000 -4.297) 5.895 1.454 ( 1.763 0.000 2.134) 2.768 1.472 ( 5.166 0.000 1.283) 5.323 1.510 ( -2.180 0.000 -1.601) 2.704 1.513 ( -3.419 0.000 -3.424) 4.839 1.680 ( -3.949 0.000 4.897) 6.291 1.725 ( 2.269 0.000 -3.855) 4.473 1.751 ( -3.647 0.000 2.864) 4.638 1.853 ( 8.587 0.000 -1.201) 8.671 1.946 ( -1.564 0.000 -5.405) 5.627 1.954 ( -1.606 0.000 0.155) 1.614 2.004 ( -0.338 0.000 -2.189) 2.215 2.010 ( 0.575 0.000 -5.581) 5.610 2.059 ( -1.337 0.000 -0.735) 1.526 2.068 ( -3.306 0.000 1.283) 3.546 2.087 ( -3.321 0.000 -0.637) 3.382 2.175 ( 0.907 0.000 -1.889) 2.096 2.200 ( -0.472 0.000 3.707) 3.737 2.290 ( 3.533 0.000 3.442) 4.932 2.334 ( 1.884 0.000 -1.361) 2.324 2.344 ( 0.999 0.000 -0.912) 1.353 2.367 ( 3.528 0.000 2.253) 4.186 2.400 ( -0.376 0.000 4.889) 4.903 2.432 ( -6.099 0.000 -3.781) 7.176 2.458 ( -2.984 0.000 -0.021) 2.984 2.506 ( -3.481 0.000 -1.548) 3.810 2.547 ( 3.490 0.000 -2.673) 4.396 2.575 ( 2.450 0.000 3.988) 4.680 2.579 ( 1.284 0.000 4.086) 4.283 2.745 ( 2.815 0.000 -0.459) 2.853 2.756 ( 4.032 0.000 -0.128) 4.034 2.836 ( -1.708 0.000 3.979) 4.330 2.840 ( -11.550 0.000 -1.146) 11.607 2.905 ( 1.194 0.000 2.311) 2.601 2.942 ( -1.295 0.000 1.290) 1.828 3.551 ( 0.614 0.000 -0.369) 0.716 3.596 ( -0.148 0.000 1.055) 1.065 3.607 ( 0.446 0.000 -0.191) 0.485 3.658 ( 1.072 0.000 -1.188) 1.601 3.673 ( 2.587 0.000 -1.615) 3.050 3.705 ( 1.550 0.000 -0.491) 1.626 3.720 ( -1.342 0.000 -3.005) 3.290 3.793 ( -1.236 0.000 1.335) 1.819 3.808 ( -1.042 0.000 0.046) 1.043 3.837 ( -2.127 0.000 3.168) 3.816 3.863 ( -0.965 0.000 0.987) 1.381 3.875 ( -1.873 0.000 -0.847) 2.055 4.592 ( -0.554 0.000 0.656) 0.859 4.620 ( -1.837 0.000 1.327) 2.267 4.683 ( 2.837 0.000 -0.073) 2.838 4.697 ( -2.432 0.000 -0.314) 2.452 4.730 ( 1.274 0.000 0.054) 1.275 4.730 ( -1.132 0.000 1.418) 1.814 4.799 ( 1.141 0.000 -4.012) 4.171 4.855 ( 3.086 0.000 -7.896) 8.477 4.877 ( 0.678 0.000 0.865) 1.099 4.975 ( -0.742 0.000 -0.379) 0.834 5.008 ( 0.545 0.000 -0.690) 0.879 5.091 ( -0.576 0.000 3.909) 3.952 5.111 ( -2.867 0.000 -4.070) 4.979 5.203 ( -3.582 0.000 4.638) 5.860 5.246 ( -0.665 0.000 -4.967) 5.011 5.320 ( -2.062 0.000 1.678) 2.659 5.354 ( -3.372 0.000 -4.133) 5.334 5.386 ( -2.059 0.000 4.639) 5.076 5.444 ( -1.229 0.000 -2.567) 2.846 5.461 ( 1.035 0.000 1.185) 1.574 5.622 ( -6.102 0.000 2.614) 6.638 5.713 ( -6.661 0.000 4.388) 7.977 5.772 ( -1.398 0.000 -6.116) 6.273 5.891 ( -4.071 0.000 -4.741) 6.249 ======================= Grid point 24 (12/32) ======================= q-point: ( 0.43 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.588 ( 1.405 0.000 0.542) 1.506 0.618 ( 5.196 0.000 2.573) 5.798 0.626 ( -1.456 0.000 2.291) 2.715 0.655 ( 0.090 0.000 1.314) 1.317 0.685 ( -0.949 0.000 1.850) 2.080 0.686 ( 1.413 0.000 1.010) 1.737 0.699 ( -0.932 0.000 2.114) 2.310 0.714 ( 3.690 0.000 -0.507) 3.725 0.752 ( 0.031 0.000 2.538) 2.538 0.780 ( 2.588 0.000 0.251) 2.600 0.799 ( 4.221 0.000 -5.254) 6.739 0.809 ( 0.480 0.000 -0.989) 1.099 0.819 ( -0.794 0.000 -1.835) 1.999 0.847 ( 0.177 0.000 0.844) 0.862 0.849 ( -2.740 0.000 2.104) 3.454 0.915 ( -1.722 0.000 -3.181) 3.617 0.927 ( -4.994 0.000 1.300) 5.161 0.946 ( -3.058 0.000 -1.435) 3.378 0.981 ( 3.680 0.000 0.294) 3.692 0.995 ( 4.526 0.000 0.675) 4.576 1.012 ( 3.192 0.000 -0.959) 3.333 1.053 ( 5.214 0.000 -0.480) 5.236 1.059 ( 0.320 0.000 -0.634) 0.710 1.097 ( -5.282 0.000 -0.179) 5.285 1.114 ( -0.112 0.000 -1.074) 1.080 1.119 ( 3.859 0.000 -1.202) 4.042 1.127 ( -2.306 0.000 -3.348) 4.065 1.163 ( -3.568 0.000 -0.576) 3.614 1.200 ( -4.597 0.000 -1.368) 4.796 1.202 ( -3.280 0.000 1.004) 3.430 1.254 ( 3.417 0.000 -1.224) 3.629 1.284 ( 3.886 0.000 -1.381) 4.124 1.323 ( 4.237 0.000 -2.065) 4.713 1.338 ( -1.228 0.000 -1.272) 1.768 1.351 ( -2.547 0.000 0.367) 2.573 1.388 ( 1.988 0.000 -1.767) 2.660 1.388 ( -1.479 0.000 -0.814) 1.688 1.411 ( -4.301 0.000 -0.546) 4.335 1.431 ( -3.158 0.000 -3.164) 4.470 1.445 ( -3.281 0.000 -3.712) 4.954 1.570 ( 7.221 0.000 -0.817) 7.267 1.669 ( 7.712 0.000 4.959) 9.168 1.690 ( 9.105 0.000 5.112) 10.442 1.692 ( -3.265 0.000 4.307) 5.405 1.762 ( 2.526 0.000 -0.511) 2.577 1.826 ( -7.301 0.000 -2.403) 7.687 1.865 ( -6.346 0.000 2.713) 6.902 1.898 ( -7.963 0.000 4.588) 9.190 2.012 ( 1.187 0.000 -3.808) 3.989 2.032 ( 0.532 0.000 -2.862) 2.911 2.042 ( -1.452 0.000 -2.131) 2.579 2.047 ( -0.896 0.000 -0.883) 1.258 2.093 ( 7.010 0.000 0.290) 7.016 2.174 ( -1.475 0.000 -0.807) 1.682 2.236 ( 3.532 0.000 -2.704) 4.448 2.319 ( -4.660 0.000 -6.401) 7.918 2.367 ( 3.402 0.000 0.752) 3.485 2.374 ( 2.217 0.000 -2.781) 3.557 2.383 ( 2.249 0.000 1.640) 2.783 2.407 ( 0.195 0.000 -0.894) 0.915 2.426 ( -2.729 0.000 -1.772) 3.254 2.446 ( 5.021 0.000 3.335) 6.028 2.493 ( 5.793 0.000 4.744) 7.488 2.541 ( -4.729 0.000 4.812) 6.747 2.581 ( -2.147 0.000 5.948) 6.324 2.594 ( -11.767 0.000 -0.581) 11.781 2.643 ( 5.661 0.000 1.633) 5.891 2.760 ( -5.283 0.000 3.724) 6.463 2.815 ( 3.871 0.000 1.457) 4.136 2.856 ( 4.852 0.000 1.729) 5.151 2.893 ( -3.446 0.000 1.950) 3.959 2.916 ( -0.897 0.000 3.066) 3.194 3.570 ( 1.089 0.000 0.301) 1.130 3.589 ( -0.672 0.000 0.911) 1.132 3.613 ( 0.756 0.000 -1.173) 1.395 3.651 ( -2.910 0.000 -2.182) 3.637 3.684 ( 1.665 0.000 -0.485) 1.734 3.717 ( -1.026 0.000 0.359) 1.087 3.740 ( 2.256 0.000 -1.967) 2.993 3.776 ( -1.177 0.000 -0.147) 1.186 3.790 ( 0.338 0.000 -0.298) 0.451 3.810 ( -1.084 0.000 0.705) 1.294 3.851 ( -0.317 0.000 0.314) 0.446 3.851 ( -0.418 0.000 0.652) 0.774 4.581 ( -0.173 0.000 1.126) 1.139 4.591 ( -1.068 0.000 1.302) 1.685 4.675 ( 0.180 0.000 0.846) 0.865 4.697 ( -1.710 0.000 1.670) 2.391 4.734 ( 2.705 0.000 -0.213) 2.714 4.774 ( 0.644 0.000 0.307) 0.713 4.825 ( 1.536 0.000 -3.631) 3.943 4.858 ( 1.128 0.000 3.240) 3.431 4.861 ( -1.730 0.000 -3.704) 4.088 4.966 ( -7.116 0.000 -0.822) 7.163 5.016 ( 4.456 0.000 -1.952) 4.865 5.083 ( -0.893 0.000 5.146) 5.223 5.106 ( 4.948 0.000 -4.735) 6.848 5.151 ( -1.501 0.000 2.739) 3.123 5.174 ( -4.440 0.000 -5.318) 6.927 5.217 ( -5.503 0.000 -4.678) 7.222 5.386 ( 2.766 0.000 0.023) 2.766 5.408 ( 2.841 0.000 2.339) 3.680 5.424 ( -1.099 0.000 -1.997) 2.280 5.457 ( -1.567 0.000 2.021) 2.557 5.543 ( -1.113 0.000 1.249) 1.672 5.589 ( -5.085 0.000 2.793) 5.801 5.769 ( 1.246 0.000 -9.090) 9.175 5.817 ( -3.241 0.000 -7.762) 8.411 ======================= Grid point 28 (13/32) ======================= q-point: ( 0.00 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.352 ( 0.000 -8.013 9.143) 12.158 0.352 ( 0.000 8.013 9.143) 12.158 0.383 ( 0.000 -6.396 7.875) 10.145 0.383 ( 0.000 6.396 7.875) 10.145 0.529 ( 0.000 -1.390 2.808) 3.133 0.529 ( 0.000 1.390 2.808) 3.133 0.621 ( 0.000 -0.883 3.126) 3.249 0.621 ( 0.000 0.883 3.126) 3.249 0.703 ( 0.000 -0.404 7.281) 7.292 0.703 ( 0.000 0.404 7.281) 7.292 0.748 ( 0.000 -1.980 8.450) 8.679 0.748 ( 0.000 1.980 8.450) 8.679 0.816 ( 0.000 -3.006 -2.105) 3.670 0.816 ( 0.000 3.006 -2.105) 3.670 0.913 ( 0.000 -2.597 -1.568) 3.034 0.913 ( 0.000 2.597 -1.568) 3.034 0.978 ( 0.000 -1.917 -3.145) 3.683 0.978 ( 0.000 1.917 -3.145) 3.683 1.014 ( 0.000 -1.910 0.664) 2.022 1.014 ( 0.000 1.910 0.664) 2.022 1.044 ( 0.000 -0.876 -0.977) 1.312 1.044 ( 0.000 0.876 -0.977) 1.312 1.076 ( 0.000 -0.411 1.319) 1.382 1.076 ( 0.000 0.411 1.319) 1.382 1.131 ( 0.000 -2.235 -1.886) 2.925 1.131 ( 0.000 2.235 -1.886) 2.925 1.175 ( 0.000 -0.007 -1.606) 1.606 1.175 ( 0.000 0.007 -1.606) 1.606 1.199 ( 0.000 -0.315 3.517) 3.531 1.199 ( 0.000 0.315 3.517) 3.531 1.229 ( 0.000 -3.134 0.158) 3.137 1.229 ( 0.000 3.134 0.158) 3.137 1.247 ( 0.000 -0.093 4.910) 4.911 1.247 ( 0.000 0.093 4.910) 4.911 1.366 ( 0.000 -3.254 0.611) 3.311 1.366 ( 0.000 3.254 0.611) 3.311 1.408 ( 0.000 -0.380 4.546) 4.562 1.408 ( 0.000 0.380 4.546) 4.562 1.414 ( 0.000 -3.113 -1.365) 3.399 1.414 ( 0.000 3.113 -1.365) 3.399 1.574 ( 0.000 -7.679 0.604) 7.703 1.574 ( 0.000 7.679 0.604) 7.703 1.699 ( 0.000 -8.804 -10.378) 13.609 1.699 ( 0.000 8.804 -10.378) 13.609 1.723 ( 0.000 -8.399 -5.266) 9.913 1.723 ( 0.000 8.399 -5.266) 9.913 1.960 ( 0.000 -10.932 1.212) 10.999 1.960 ( 0.000 10.932 1.212) 10.999 2.109 ( 0.000 -1.171 -0.850) 1.447 2.109 ( 0.000 1.171 -0.850) 1.447 2.123 ( 0.000 -1.415 0.107) 1.419 2.123 ( 0.000 1.415 0.107) 1.419 2.130 ( 0.000 -1.014 -3.262) 3.416 2.130 ( 0.000 1.014 -3.262) 3.416 2.256 ( 0.000 -0.899 -1.692) 1.916 2.256 ( 0.000 0.899 -1.692) 1.916 2.296 ( 0.000 -2.430 5.764) 6.255 2.296 ( 0.000 2.430 5.764) 6.255 2.397 ( 0.000 -1.508 1.719) 2.287 2.397 ( 0.000 1.508 1.719) 2.287 2.446 ( 0.000 -1.100 0.422) 1.178 2.446 ( 0.000 1.100 0.422) 1.178 2.499 ( 0.000 -2.056 -2.873) 3.533 2.499 ( 0.000 2.056 -2.873) 3.533 2.660 ( 0.000 -6.394 -0.637) 6.425 2.660 ( 0.000 6.394 -0.637) 6.425 2.702 ( 0.000 -0.023 0.239) 0.240 2.702 ( 0.000 0.023 0.239) 0.240 2.771 ( 0.000 -4.193 -3.162) 5.251 2.771 ( 0.000 4.193 -3.162) 5.251 3.059 ( 0.000 -5.636 -2.633) 6.221 3.059 ( 0.000 5.636 -2.633) 6.221 3.555 ( 0.000 -0.550 0.544) 0.774 3.555 ( 0.000 0.550 0.544) 0.774 3.578 ( 0.000 -0.334 -0.181) 0.380 3.578 ( 0.000 0.334 -0.181) 0.380 3.643 ( 0.000 -1.649 -1.749) 2.404 3.643 ( 0.000 1.649 -1.749) 2.404 3.775 ( 0.000 -3.403 0.390) 3.425 3.775 ( 0.000 3.403 0.390) 3.425 3.906 ( 0.000 -0.549 -2.192) 2.260 3.906 ( 0.000 0.549 -2.192) 2.260 3.934 ( 0.000 -2.185 3.333) 3.985 3.934 ( 0.000 2.185 3.333) 3.985 4.575 ( 0.000 -1.122 0.775) 1.363 4.575 ( 0.000 1.122 0.775) 1.363 4.664 ( 0.000 -2.799 0.279) 2.813 4.664 ( 0.000 2.799 0.279) 2.813 4.743 ( 0.000 -0.168 -3.312) 3.316 4.743 ( 0.000 0.168 -3.312) 3.316 4.781 ( 0.000 -1.732 -1.640) 2.385 4.781 ( 0.000 1.732 -1.640) 2.385 4.929 ( 0.000 -4.378 -5.518) 7.044 4.929 ( 0.000 4.378 -5.518) 7.044 5.035 ( 0.000 -3.080 1.283) 3.337 5.035 ( 0.000 3.080 1.283) 3.337 5.209 ( 0.000 -5.566 -2.337) 6.036 5.209 ( 0.000 5.566 -2.337) 6.036 5.327 ( 0.000 -0.018 4.097) 4.097 5.327 ( 0.000 0.018 4.097) 4.097 5.434 ( 0.000 -1.495 2.010) 2.505 5.434 ( 0.000 1.495 2.010) 2.505 5.535 ( 0.000 -5.195 -4.552) 6.907 5.535 ( 0.000 5.195 -4.552) 6.907 5.806 ( 0.000 -0.032 5.065) 5.065 5.806 ( 0.000 0.032 5.065) 5.065 5.992 ( 0.000 -7.066 3.199) 7.756 5.992 ( 0.000 7.066 3.199) 7.756 ======================= Grid point 30 (14/32) ======================= q-point: ( 0.14 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.381 ( 6.099 -0.000 5.936) 8.511 0.400 ( 3.845 0.000 7.492) 8.421 0.435 ( 4.193 -0.000 7.047) 8.200 0.480 ( 7.600 0.000 8.166) 11.156 0.567 ( 3.514 0.000 -0.404) 3.537 0.598 ( 5.402 0.000 1.754) 5.680 0.647 ( 3.037 -0.000 1.245) 3.282 0.657 ( 1.240 0.000 -0.393) 1.301 0.707 ( 1.536 0.000 2.776) 3.173 0.762 ( 1.780 -0.000 3.006) 3.493 0.776 ( 5.062 0.000 3.275) 6.029 0.782 ( -0.373 0.000 4.771) 4.786 0.834 ( 3.433 0.000 3.310) 4.769 0.841 ( -1.557 -0.000 0.617) 1.675 0.843 ( -2.681 0.000 -0.715) 2.774 0.887 ( 0.667 0.000 0.590) 0.891 0.941 ( -4.519 0.000 -0.570) 4.555 0.955 ( -2.023 0.000 1.743) 2.670 0.983 ( -4.093 0.000 2.407) 4.748 0.999 ( -2.509 0.000 0.754) 2.620 1.045 ( 2.230 0.000 -2.173) 3.113 1.076 ( 2.299 -0.000 -2.221) 3.197 1.079 ( -1.133 0.000 0.072) 1.135 1.108 ( 1.463 0.000 -2.580) 2.966 1.141 ( 3.630 -0.000 -0.412) 3.653 1.147 ( -1.084 0.000 -1.421) 1.788 1.157 ( -2.204 0.000 -0.586) 2.280 1.178 ( 3.269 0.000 -2.000) 3.833 1.180 ( -1.462 -0.000 1.947) 2.435 1.212 ( -0.228 0.000 3.339) 3.346 1.217 ( 1.617 -0.000 2.185) 2.718 1.244 ( 0.306 0.000 2.003) 2.026 1.274 ( 2.412 0.000 0.378) 2.442 1.321 ( 0.242 0.000 0.152) 0.286 1.325 ( 3.564 -0.000 3.688) 5.129 1.347 ( -0.238 0.000 -1.162) 1.186 1.366 ( -0.287 0.000 -0.002) 0.287 1.372 ( -2.606 -0.000 -0.748) 2.711 1.454 ( 1.871 0.000 4.017) 4.431 1.460 ( 0.596 0.000 5.592) 5.623 1.583 ( -7.587 0.000 -3.414) 8.320 1.602 ( 1.814 -0.000 -3.533) 3.971 1.653 ( 3.108 0.000 -10.167) 10.632 1.709 ( -0.703 0.000 -2.419) 2.519 1.771 ( 2.582 -0.000 -8.984) 9.348 1.772 ( 7.219 0.000 -0.535) 7.238 1.876 ( -5.815 0.000 2.493) 6.327 1.979 ( 0.547 0.000 1.463) 1.562 2.029 ( -0.815 0.000 -4.438) 4.512 2.089 ( -3.471 -0.000 -1.574) 3.812 2.096 ( -2.133 0.000 -1.867) 2.834 2.135 ( -1.691 0.000 -2.845) 3.310 2.137 ( -0.105 -0.000 -0.419) 0.432 2.164 ( -3.828 0.000 -2.853) 4.775 2.237 ( -0.766 0.000 4.273) 4.341 2.259 ( -1.968 0.000 2.845) 3.460 2.284 ( 4.046 0.000 2.295) 4.652 2.314 ( 1.445 0.000 -2.352) 2.760 2.381 ( -2.156 0.000 3.938) 4.490 2.401 ( 0.670 0.000 3.045) 3.118 2.429 ( 2.443 0.000 7.522) 7.909 2.469 ( 2.041 0.000 -2.161) 2.973 2.500 ( 2.540 0.000 -5.147) 5.740 2.538 ( -1.332 0.000 -1.051) 1.696 2.575 ( -5.432 0.000 -1.940) 5.768 2.592 ( -3.280 0.000 -1.315) 3.534 2.737 ( 2.323 -0.000 -4.907) 5.429 2.739 ( 2.300 0.000 1.853) 2.954 2.801 ( 2.640 0.000 2.561) 3.678 2.846 ( 3.422 0.000 0.574) 3.470 3.002 ( -5.050 0.000 -2.002) 5.432 3.002 ( -5.105 -0.000 -1.758) 5.399 3.550 ( -0.466 0.000 -0.735) 0.870 3.583 ( 2.066 0.000 -0.187) 2.074 3.586 ( 1.400 0.000 0.129) 1.406 3.602 ( 1.400 0.000 1.093) 1.776 3.649 ( 1.131 0.000 -2.912) 3.124 3.665 ( 1.564 0.000 -0.732) 1.726 3.770 ( 0.029 -0.000 0.829) 0.830 3.778 ( -0.617 0.000 -1.724) 1.831 3.862 ( -2.961 0.000 2.032) 3.591 3.894 ( -3.239 0.000 3.251) 4.589 3.897 ( -1.237 0.000 -1.972) 2.328 3.902 ( -1.922 0.000 1.910) 2.710 4.594 ( 1.285 0.000 0.335) 1.328 4.618 ( 1.824 0.000 0.574) 1.913 4.657 ( -0.344 -0.000 -0.617) 0.707 4.702 ( 1.723 0.000 0.347) 1.758 4.732 ( 1.637 0.000 -2.719) 3.174 4.751 ( -1.935 0.000 -0.180) 1.944 4.788 ( 0.330 -0.000 -3.854) 3.869 4.789 ( 0.338 0.000 -3.117) 3.136 4.855 ( 0.765 0.000 -6.312) 6.359 4.987 ( -0.283 0.000 4.167) 4.176 5.026 ( 1.077 0.000 -5.990) 6.086 5.038 ( -0.563 -0.000 0.969) 1.121 5.204 ( 1.145 -0.000 -2.314) 2.582 5.239 ( -0.803 0.000 2.341) 2.474 5.283 ( -3.054 0.000 4.861) 5.741 5.354 ( -2.964 -3.241 1.111) 4.531 5.354 ( -0.436 3.241 1.954) 3.809 5.439 ( 0.343 0.000 1.553) 1.590 5.453 ( -5.250 0.000 -4.949) 7.215 5.546 ( -1.380 0.000 -2.491) 2.847 5.737 ( -5.520 0.000 3.933) 6.777 5.764 ( -4.686 -0.000 4.498) 6.495 5.915 ( -5.088 0.000 1.694) 5.363 5.956 ( -3.593 -0.000 -0.087) 3.595 ======================= Grid point 32 (15/32) ======================= q-point: ( 0.29 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.503 ( 5.567 0.000 4.238) 6.997 0.518 ( 5.384 0.000 1.274) 5.533 0.551 ( 7.149 0.000 2.184) 7.475 0.612 ( 4.761 0.000 3.373) 5.835 0.645 ( 3.173 0.000 0.177) 3.178 0.674 ( 1.590 0.000 -2.386) 2.867 0.687 ( 0.957 0.000 2.102) 2.310 0.722 ( 3.147 0.000 -0.217) 3.154 0.742 ( 0.275 -0.000 2.154) 2.172 0.757 ( -0.153 0.000 1.110) 1.121 0.788 ( 0.329 -0.000 2.734) 2.754 0.790 ( -1.225 0.000 3.311) 3.530 0.796 ( 1.162 -0.000 -3.404) 3.597 0.853 ( -2.513 0.000 0.086) 2.514 0.867 ( -1.509 0.000 2.484) 2.906 0.886 ( 5.241 0.000 0.118) 5.243 0.935 ( -1.655 0.000 2.667) 3.139 0.940 ( 4.399 -0.000 2.291) 4.960 0.964 ( 1.342 0.000 2.092) 2.485 0.968 ( -0.133 -0.000 -1.806) 1.811 1.017 ( -3.568 0.000 -0.810) 3.659 1.061 ( 0.559 -0.000 -3.374) 3.420 1.063 ( -3.021 0.000 1.237) 3.264 1.072 ( -3.778 0.000 -0.111) 3.780 1.119 ( -0.619 0.000 -1.487) 1.610 1.154 ( -0.929 0.000 -1.423) 1.700 1.175 ( 0.509 0.000 -4.659) 4.686 1.204 ( 1.032 0.000 -0.971) 1.417 1.229 ( 0.654 0.000 0.379) 0.756 1.235 ( 1.908 0.000 0.867) 2.096 1.248 ( 0.874 0.000 -1.387) 1.639 1.261 ( 0.306 0.000 3.546) 3.559 1.277 ( -2.345 0.000 0.143) 2.350 1.344 ( 1.663 -0.000 -2.382) 2.905 1.348 ( 3.359 0.000 -2.974) 4.487 1.368 ( 2.153 0.000 -1.770) 2.787 1.386 ( -0.627 0.000 -1.023) 1.200 1.429 ( -1.348 0.000 -0.409) 1.409 1.440 ( -0.375 0.000 -1.953) 1.989 1.469 ( 0.265 0.000 4.465) 4.473 1.508 ( 6.023 0.000 4.450) 7.488 1.527 ( -2.953 -0.000 2.860) 4.111 1.671 ( -6.375 0.000 -4.456) 7.778 1.715 ( 1.438 -0.000 -3.207) 3.514 1.779 ( 2.662 0.000 -1.367) 2.993 1.918 ( 5.053 -0.000 -2.611) 5.688 1.928 ( 6.204 0.000 -0.639) 6.237 1.939 ( -7.416 -0.000 1.782) 7.627 1.992 ( -3.613 0.000 -1.549) 3.931 2.021 ( -0.230 0.000 -1.202) 1.224 2.027 ( -1.403 -0.000 -4.031) 4.268 2.048 ( -1.476 -0.000 -1.944) 2.441 2.111 ( -2.118 0.000 1.716) 2.725 2.132 ( -2.075 -0.000 2.809) 3.493 2.247 ( 0.300 -0.000 -0.864) 0.914 2.256 ( 2.301 0.000 -2.016) 3.059 2.327 ( 0.074 0.000 2.054) 2.056 2.339 ( 1.294 0.000 -0.123) 1.300 2.382 ( -0.830 0.000 -0.518) 0.978 2.398 ( 2.640 -0.000 4.705) 5.395 2.463 ( -3.790 -0.000 1.019) 3.925 2.472 ( -0.374 0.000 -0.777) 0.863 2.509 ( -2.562 0.000 -3.419) 4.273 2.536 ( 3.773 0.000 6.521) 7.534 2.571 ( 3.146 0.000 -0.409) 3.172 2.574 ( 3.536 -0.000 -1.512) 3.845 2.732 ( -3.480 0.000 1.263) 3.702 2.774 ( -5.892 -0.000 1.791) 6.158 2.811 ( 4.215 -0.000 -0.765) 4.284 2.878 ( -3.030 -0.000 1.468) 3.366 2.908 ( -3.213 0.000 1.522) 3.555 2.918 ( 0.683 0.000 2.239) 2.341 3.555 ( 0.755 0.000 -0.299) 0.812 3.592 ( 0.023 0.000 0.841) 0.842 3.613 ( 0.644 0.000 -0.859) 1.074 3.637 ( 1.157 0.000 -0.180) 1.171 3.686 ( 2.389 0.000 -2.091) 3.174 3.701 ( 1.798 0.000 -0.351) 1.832 3.737 ( -3.022 0.000 -3.036) 4.284 3.774 ( 0.312 0.000 0.145) 0.344 3.825 ( -0.882 0.000 2.017) 2.201 3.829 ( -2.986 -0.000 2.194) 3.705 3.867 ( -1.319 0.000 1.660) 2.120 3.869 ( -1.378 0.000 -1.297) 1.892 4.593 ( -0.946 0.000 0.494) 1.068 4.625 ( -1.326 0.000 1.288) 1.849 4.667 ( 1.328 0.000 -0.369) 1.379 4.695 ( -1.244 0.000 0.880) 1.524 4.733 ( 1.000 -0.000 0.002) 1.000 4.738 ( -0.930 0.000 0.684) 1.155 4.807 ( 1.482 0.000 -4.466) 4.705 4.834 ( 2.701 0.000 -5.223) 5.880 4.917 ( 2.985 -0.000 -1.248) 3.235 4.969 ( 0.106 0.000 1.336) 1.340 5.017 ( -1.150 0.000 -0.750) 1.373 5.025 ( -2.421 -0.000 -3.125) 3.953 5.152 ( -4.477 -0.000 1.636) 4.766 5.190 ( -2.781 0.000 5.204) 5.901 5.249 ( -2.049 0.000 -6.303) 6.627 5.341 ( 3.076 0.000 3.625) 4.754 5.343 ( -2.647 -0.000 -3.677) 4.530 5.363 ( -2.342 -0.000 1.109) 2.591 5.454 ( 0.233 0.000 1.832) 1.847 5.493 ( -3.302 0.000 -1.380) 3.579 5.627 ( -4.198 0.000 0.913) 4.296 5.646 ( -6.203 -0.000 3.469) 7.107 5.819 ( -4.061 0.000 -4.022) 5.715 5.881 ( -3.651 -0.000 -4.473) 5.774 ======================= Grid point 34 (16/32) ======================= q-point: ( 0.43 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.583 ( 1.820 0.000 0.444) 1.874 0.608 ( 3.289 0.000 1.846) 3.772 0.641 ( -0.992 -0.000 2.325) 2.528 0.657 ( 2.448 0.000 1.543) 2.894 0.674 ( 1.216 0.000 1.600) 2.010 0.699 ( -1.268 0.000 1.508) 1.970 0.712 ( 2.264 0.000 0.309) 2.285 0.712 ( -1.536 -0.000 1.201) 1.950 0.736 ( 1.945 0.000 -0.516) 2.012 0.782 ( 1.855 0.000 -2.338) 2.984 0.792 ( 2.430 0.000 2.582) 3.546 0.821 ( 0.649 0.000 -3.753) 3.809 0.838 ( 0.360 0.000 1.525) 1.567 0.848 ( -4.274 0.000 0.826) 4.353 0.876 ( 1.236 -0.000 1.692) 2.095 0.879 ( 3.737 0.000 -0.158) 3.740 0.918 ( -2.884 0.000 -3.818) 4.785 0.931 ( -3.369 0.000 -1.526) 3.699 0.967 ( -2.240 -0.000 0.236) 2.253 0.993 ( 0.808 0.000 -0.429) 0.915 1.035 ( 3.576 0.000 -0.214) 3.583 1.045 ( 6.231 0.000 -0.802) 6.283 1.067 ( -2.266 0.000 -0.660) 2.360 1.089 ( 1.198 0.000 -1.005) 1.564 1.120 ( 2.045 0.000 -1.037) 2.293 1.125 ( 0.077 0.000 -1.307) 1.310 1.132 ( -1.895 0.000 -2.683) 3.285 1.163 ( -4.705 0.000 -0.764) 4.767 1.195 ( -3.814 0.000 -0.485) 3.844 1.208 ( -2.098 0.000 -0.022) 2.098 1.226 ( -0.168 -0.000 -1.889) 1.896 1.279 ( -3.031 0.000 -0.323) 3.048 1.311 ( 3.453 0.000 -0.240) 3.462 1.328 ( 1.367 0.000 -0.035) 1.368 1.381 ( 0.822 -0.000 -0.180) 0.842 1.381 ( -0.529 0.000 0.672) 0.855 1.405 ( -0.499 0.000 -0.990) 1.109 1.442 ( 2.542 0.000 -3.824) 4.592 1.443 ( -3.434 0.000 -2.193) 4.075 1.469 ( 6.588 -0.000 -1.574) 6.773 1.513 ( -1.530 0.000 -1.691) 2.281 1.620 ( -5.300 -0.000 -0.628) 5.337 1.654 ( 4.316 0.000 -0.586) 4.356 1.736 ( 8.232 0.000 8.274) 11.671 1.779 ( -6.760 0.000 -1.129) 6.854 1.812 ( 3.150 0.000 6.636) 7.346 1.894 ( -3.754 -0.000 1.667) 4.108 1.916 ( -6.503 0.000 4.475) 7.894 2.012 ( 0.632 0.000 -3.562) 3.617 2.015 ( 0.481 -0.000 -2.403) 2.450 2.058 ( 0.081 0.000 -1.951) 1.952 2.072 ( 0.256 0.000 -1.839) 1.856 2.096 ( 1.169 0.000 -1.098) 1.604 2.107 ( 1.395 -0.000 -5.061) 5.250 2.290 ( 4.351 -0.000 0.592) 4.392 2.324 ( 4.336 0.000 -2.490) 5.000 2.365 ( -1.863 -0.000 -3.812) 4.243 2.368 ( 4.717 0.000 1.585) 4.977 2.376 ( 1.156 0.000 -1.991) 2.302 2.390 ( -1.238 0.000 -0.646) 1.396 2.419 ( 2.822 -0.000 4.639) 5.430 2.421 ( -3.712 0.000 -3.116) 4.847 2.529 ( -8.647 0.000 2.442) 8.986 2.545 ( 0.491 -0.000 3.231) 3.268 2.566 ( -5.033 -0.000 3.393) 6.070 2.580 ( 0.367 0.000 6.578) 6.589 2.705 ( 3.434 -0.000 1.918) 3.934 2.725 ( 4.536 0.000 0.512) 4.565 2.801 ( -4.177 -0.000 2.778) 5.016 2.831 ( -4.305 0.000 2.600) 5.029 2.900 ( 3.450 0.000 1.450) 3.742 2.940 ( -0.096 0.000 3.072) 3.074 3.572 ( 0.824 0.000 0.304) 0.878 3.588 ( -0.635 0.000 0.758) 0.989 3.620 ( 0.571 0.000 -1.461) 1.568 3.642 ( -1.052 0.000 -1.283) 1.660 3.689 ( 0.192 -0.000 -0.936) 0.956 3.714 ( -1.002 0.000 0.250) 1.033 3.742 ( 2.316 0.000 -1.902) 2.997 3.777 ( -0.646 0.000 -0.436) 0.779 3.788 ( -0.188 0.000 0.084) 0.206 3.808 ( -1.081 0.000 0.586) 1.230 3.850 ( -0.384 0.000 -0.119) 0.402 3.851 ( -0.388 0.000 1.053) 1.122 4.580 ( -0.094 0.000 0.973) 0.978 4.592 ( -1.328 0.000 1.226) 1.807 4.681 ( -0.193 0.000 1.425) 1.438 4.684 ( -0.148 0.000 1.204) 1.214 4.745 ( 2.296 -0.000 0.032) 2.296 4.767 ( 1.484 0.000 0.279) 1.510 4.833 ( 0.506 -0.000 -3.939) 3.972 4.839 ( -1.292 0.000 -1.799) 2.215 4.892 ( -2.371 0.000 2.355) 3.342 4.937 ( -4.613 0.000 -0.729) 4.670 5.031 ( 4.380 0.000 -1.492) 4.627 5.063 ( 3.603 0.000 -0.188) 3.608 5.114 ( 1.222 0.000 -0.598) 1.361 5.149 ( -1.121 0.000 2.134) 2.410 5.180 ( -3.819 0.000 -6.120) 7.214 5.228 ( -7.095 0.000 -4.005) 8.147 5.379 ( 2.371 0.000 1.239) 2.675 5.417 ( 2.660 0.000 1.394) 3.003 5.434 ( -2.015 0.000 -0.016) 2.016 5.449 ( -0.384 0.000 0.151) 0.413 5.550 ( -2.403 0.000 1.639) 2.909 5.567 ( -2.674 0.000 2.179) 3.450 5.776 ( 0.174 0.000 -8.779) 8.781 5.813 ( -2.975 0.000 -7.621) 8.181 ======================= Grid point 42 (17/32) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.430 ( 0.000 0.000 9.474) 9.474 0.493 ( 0.000 0.000 9.307) 9.307 0.554 ( 0.000 0.000 1.506) 1.506 0.582 ( 0.000 0.000 2.085) 2.085 0.616 ( 0.000 0.000 2.947) 2.947 0.637 ( 0.000 0.000 2.022) 2.022 0.662 ( 0.000 0.000 0.923) 0.923 0.684 ( 0.000 0.000 0.285) 0.285 0.686 ( 0.000 0.000 4.609) 4.609 0.716 ( 0.000 0.000 1.122) 1.122 0.792 ( 0.000 0.000 -4.407) 4.407 0.830 ( 0.000 0.000 4.279) 4.279 0.845 ( 0.000 0.000 0.084) 0.084 0.846 ( 0.000 0.000 -1.266) 1.266 0.908 ( 0.000 0.000 -0.451) 0.451 0.927 ( 0.000 0.000 2.607) 2.607 0.930 ( 0.000 0.000 -4.573) 4.573 0.937 ( 0.000 0.000 0.213) 0.213 1.021 ( 0.000 0.000 -1.757) 1.757 1.080 ( 0.000 0.000 1.890) 1.890 1.083 ( 0.000 0.000 4.398) 4.398 1.098 ( 0.000 0.000 4.394) 4.394 1.099 ( 0.000 0.000 -2.824) 2.824 1.123 ( 0.000 0.000 -2.340) 2.340 1.127 ( 0.000 0.000 -2.752) 2.752 1.128 ( 0.000 0.000 -2.057) 2.057 1.151 ( 0.000 0.000 2.219) 2.219 1.187 ( 0.000 0.000 2.756) 2.756 1.196 ( 0.000 0.000 0.835) 0.835 1.212 ( 0.000 0.000 5.454) 5.454 1.240 ( 0.000 0.000 -3.037) 3.037 1.266 ( 0.000 0.000 3.268) 3.268 1.279 ( 0.000 0.000 -2.025) 2.025 1.285 ( 0.000 0.000 -3.035) 3.035 1.327 ( 0.000 0.000 -3.666) 3.666 1.332 ( 0.000 0.000 -1.293) 1.293 1.345 ( 0.000 0.000 4.907) 4.907 1.415 ( 0.000 0.000 0.570) 0.570 1.452 ( 0.000 0.000 -0.783) 0.783 1.509 ( 0.000 0.000 -5.497) 5.497 1.589 ( 0.000 0.000 4.750) 4.750 1.627 ( 0.000 0.000 9.904) 9.904 1.656 ( 0.000 0.000 -0.315) 0.315 1.668 ( 0.000 0.000 9.045) 9.045 1.752 ( 0.000 0.000 8.025) 8.025 1.764 ( 0.000 0.000 -2.773) 2.773 1.811 ( 0.000 0.000 7.382) 7.382 1.883 ( 0.000 0.000 -6.392) 6.392 2.004 ( 0.000 0.000 -4.414) 4.414 2.039 ( 0.000 0.000 -4.322) 4.322 2.055 ( 0.000 0.000 -4.003) 4.003 2.135 ( 0.000 0.000 2.289) 2.289 2.139 ( 0.000 0.000 1.885) 1.885 2.175 ( 0.000 0.000 4.826) 4.826 2.188 ( 0.000 0.000 -12.578) 12.578 2.221 ( 0.000 0.000 -10.698) 10.698 2.262 ( 0.000 0.000 -9.069) 9.069 2.309 ( 0.000 0.000 -4.113) 4.113 2.360 ( 0.000 0.000 -5.184) 5.184 2.392 ( 0.000 0.000 -4.844) 4.844 2.471 ( 0.000 0.000 7.489) 7.489 2.476 ( 0.000 0.000 3.343) 3.343 2.529 ( 0.000 0.000 6.731) 6.731 2.542 ( 0.000 0.000 5.161) 5.161 2.551 ( 0.000 0.000 5.351) 5.351 2.649 ( 0.000 0.000 -2.481) 2.481 2.702 ( 0.000 0.000 -0.506) 0.506 2.725 ( 0.000 0.000 -1.731) 1.731 2.807 ( 0.000 0.000 -4.963) 4.963 2.810 ( 0.000 0.000 -6.922) 6.922 2.817 ( 0.000 0.000 5.661) 5.661 3.053 ( 0.000 0.000 -3.844) 3.844 3.551 ( 0.000 0.000 0.328) 0.328 3.556 ( 0.000 0.000 -0.248) 0.248 3.569 ( 0.000 0.000 -0.772) 0.772 3.587 ( 0.000 0.000 0.381) 0.381 3.626 ( 0.000 0.000 0.966) 0.966 3.665 ( 0.000 0.000 0.876) 0.876 3.713 ( 0.000 0.000 -1.275) 1.275 3.774 ( 0.000 0.000 -6.437) 6.437 3.867 ( 0.000 0.000 2.185) 2.185 3.910 ( 0.000 0.000 1.926) 1.926 3.951 ( 0.000 0.000 -1.773) 1.773 3.971 ( 0.000 0.000 0.458) 0.458 4.570 ( 0.000 0.000 -0.228) 0.228 4.625 ( 0.000 0.000 2.123) 2.123 4.646 ( 0.000 0.000 1.817) 1.817 4.662 ( 0.000 0.000 -4.532) 4.532 4.707 ( 0.000 0.000 -0.266) 0.266 4.728 ( 0.000 0.000 -0.303) 0.303 4.751 ( 0.000 0.000 -2.370) 2.370 4.755 ( 0.000 0.000 2.810) 2.810 4.758 ( 0.000 0.000 -2.803) 2.803 4.972 ( 0.000 0.000 -2.438) 2.438 4.975 ( 0.000 0.000 -2.889) 2.889 4.979 ( 0.000 0.000 -3.123) 3.123 5.215 ( 0.000 0.000 -0.987) 0.987 5.238 ( 0.000 0.000 3.902) 3.902 5.337 ( 0.000 0.000 -0.456) 0.456 5.406 ( 0.000 0.000 -0.278) 0.278 5.450 ( 0.000 0.000 3.626) 3.626 5.465 ( 0.000 0.000 -1.770) 1.770 5.495 ( 0.000 0.000 2.514) 2.514 5.535 ( 0.000 0.000 2.200) 2.200 5.882 ( 0.000 0.000 3.076) 3.076 5.925 ( 0.000 0.000 2.495) 2.495 5.964 ( 0.000 0.000 1.163) 1.163 6.014 ( 0.000 0.000 -3.175) 3.175 ======================= Grid point 43 (18/32) ======================= q-point: ( 0.14 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.474 ( 3.424 0.000 5.387) 6.383 0.516 ( 1.200 0.000 2.025) 2.354 0.561 ( 3.773 0.000 6.908) 7.872 0.629 ( 1.440 0.000 1.009) 1.758 0.635 ( 1.613 0.000 1.927) 2.513 0.647 ( -0.337 0.000 2.069) 2.096 0.661 ( 1.903 0.000 -0.494) 1.966 0.672 ( 0.700 0.000 2.185) 2.294 0.709 ( 3.071 0.000 1.629) 3.476 0.780 ( 4.914 0.000 2.281) 5.418 0.811 ( -0.797 0.000 0.429) 0.905 0.834 ( -0.008 0.000 0.963) 0.963 0.841 ( 0.099 0.000 1.160) 1.164 0.871 ( 2.310 0.000 2.681) 3.538 0.904 ( 2.158 0.000 -3.207) 3.865 0.904 ( -2.097 0.000 0.715) 2.215 0.944 ( -0.538 0.000 1.977) 2.048 0.957 ( 0.119 0.000 -3.894) 3.896 0.983 ( -2.075 0.000 1.162) 2.378 1.034 ( -2.606 0.000 0.594) 2.672 1.053 ( -2.899 0.000 -1.439) 3.236 1.058 ( -2.170 0.000 4.173) 4.704 1.077 ( -0.980 0.000 0.060) 0.982 1.102 ( -2.449 0.000 1.035) 2.659 1.126 ( 1.369 0.000 -5.379) 5.550 1.127 ( -2.832 0.000 3.897) 4.817 1.156 ( -0.370 0.000 0.822) 0.901 1.193 ( 2.124 0.000 -1.852) 2.818 1.226 ( -0.296 0.000 -0.458) 0.545 1.233 ( 2.976 0.000 0.094) 2.978 1.244 ( -0.766 0.000 -5.276) 5.331 1.262 ( 1.848 0.000 -0.419) 1.895 1.297 ( 0.575 0.000 5.316) 5.347 1.308 ( -2.261 0.000 -1.180) 2.550 1.328 ( 1.896 0.000 0.885) 2.092 1.351 ( -2.138 0.000 1.203) 2.453 1.364 ( -0.305 0.000 -2.995) 3.011 1.408 ( -5.161 0.000 -3.371) 6.164 1.432 ( -9.441 0.000 0.928) 9.487 1.448 ( 6.160 0.000 -3.245) 6.962 1.487 ( 5.966 0.000 6.047) 8.494 1.589 ( -4.855 0.000 -0.768) 4.915 1.622 ( -2.081 0.000 4.167) 4.658 1.681 ( 2.003 0.000 6.203) 6.519 1.835 ( 2.597 0.000 -0.981) 2.776 1.839 ( 1.154 0.000 -0.539) 1.274 1.881 ( 7.895 0.000 6.963) 10.527 1.903 ( 2.996 0.000 0.370) 3.019 1.978 ( -2.605 0.000 -2.731) 3.774 1.995 ( -5.043 0.000 -2.249) 5.522 2.056 ( 0.103 0.000 -3.372) 3.373 2.128 ( -1.184 0.000 -0.298) 1.221 2.148 ( -1.716 0.000 -0.834) 1.908 2.157 ( -2.023 0.000 -8.515) 8.751 2.171 ( 1.919 0.000 1.859) 2.672 2.232 ( 2.796 0.000 1.158) 3.026 2.252 ( 0.877 0.000 -3.870) 3.968 2.333 ( -3.667 0.000 -1.750) 4.063 2.342 ( 0.339 0.000 -2.208) 2.234 2.378 ( 2.394 0.000 -3.241) 4.029 2.485 ( 3.758 0.000 0.333) 3.773 2.515 ( 2.959 0.000 -2.623) 3.954 2.538 ( -0.129 0.000 4.382) 4.384 2.570 ( -2.504 0.000 -1.624) 2.985 2.580 ( -5.254 0.000 1.998) 5.621 2.613 ( -4.317 0.000 -0.973) 4.425 2.647 ( 3.539 0.000 3.055) 4.675 2.681 ( 5.741 0.000 3.730) 6.846 2.859 ( 3.888 0.000 -2.449) 4.594 2.863 ( 2.702 0.000 1.191) 2.953 2.905 ( 4.175 0.000 -2.340) 4.786 2.988 ( -6.375 0.000 -3.069) 7.075 3.552 ( 0.420 0.000 1.009) 1.093 3.575 ( 1.982 0.000 -0.145) 1.987 3.598 ( 1.683 0.000 -1.136) 2.031 3.612 ( 2.067 0.000 0.471) 2.120 3.616 ( -0.419 0.000 0.670) 0.790 3.681 ( 1.277 0.000 0.961) 1.598 3.692 ( -1.932 0.000 -2.728) 3.343 3.780 ( 0.590 0.000 -4.339) 4.379 3.851 ( -1.460 0.000 1.589) 2.158 3.884 ( -2.429 0.000 0.850) 2.574 3.932 ( -1.654 0.000 -0.373) 1.695 3.943 ( -2.556 0.000 0.758) 2.667 4.600 ( 2.713 0.000 -0.804) 2.830 4.631 ( 0.430 0.000 2.355) 2.394 4.665 ( 1.417 0.000 -3.074) 3.385 4.676 ( 1.253 0.000 -2.180) 2.514 4.683 ( -1.369 0.000 0.758) 1.565 4.718 ( -0.690 0.000 0.139) 0.704 4.744 ( -0.387 0.000 -0.744) 0.839 4.757 ( -0.037 0.000 -1.463) 1.464 4.806 ( 3.783 0.000 1.778) 4.180 4.959 ( -0.399 0.000 -2.091) 2.129 4.985 ( 0.808 0.000 -3.346) 3.442 5.035 ( 3.743 0.000 -4.345) 5.735 5.192 ( -4.510 0.000 4.088) 6.087 5.204 ( -1.403 0.000 -2.455) 2.828 5.312 ( -1.791 0.000 1.046) 2.074 5.366 ( -3.935 0.000 -3.318) 5.147 5.432 ( -1.597 0.000 4.138) 4.436 5.445 ( -1.508 0.000 0.402) 1.561 5.458 ( -2.984 0.000 2.154) 3.680 5.533 ( -0.610 0.000 1.392) 1.519 5.814 ( -6.347 0.000 2.493) 6.819 5.846 ( -7.233 0.000 1.820) 7.458 5.902 ( -5.775 0.000 0.878) 5.841 5.933 ( -7.032 0.000 -3.030) 7.657 ======================= Grid point 44 (19/32) ======================= q-point: ( 0.29 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.538 ( 2.936 0.000 0.622) 3.001 0.576 ( 4.379 0.000 -0.565) 4.416 0.616 ( 1.699 0.000 4.116) 4.453 0.658 ( 0.920 0.000 1.343) 1.628 0.664 ( 2.741 0.000 0.539) 2.793 0.680 ( 3.266 0.000 2.237) 3.959 0.693 ( 1.600 0.000 0.534) 1.687 0.743 ( 2.937 0.000 1.565) 3.329 0.773 ( -0.546 0.000 2.853) 2.905 0.780 ( 2.328 0.000 1.916) 3.016 0.827 ( -1.018 0.000 0.673) 1.220 0.830 ( -2.548 0.000 0.174) 2.554 0.858 ( 0.923 0.000 -0.309) 0.973 0.870 ( 1.246 0.000 3.358) 3.582 0.879 ( -2.553 0.000 1.826) 3.138 0.919 ( -1.104 0.000 2.578) 2.804 0.931 ( -0.369 0.000 -4.592) 4.607 0.954 ( 3.001 0.000 1.309) 3.274 0.961 ( -2.527 0.000 -0.025) 2.527 0.986 ( -1.760 0.000 0.693) 1.891 1.022 ( -1.127 0.000 1.892) 2.202 1.034 ( -1.130 0.000 -2.008) 2.304 1.052 ( -1.802 0.000 1.275) 2.207 1.076 ( -0.847 0.000 2.002) 2.174 1.089 ( 3.397 0.000 -3.411) 4.814 1.149 ( -4.184 0.000 1.654) 4.499 1.149 ( -2.018 0.000 1.257) 2.377 1.181 ( 2.740 0.000 -5.519) 6.162 1.192 ( -2.974 0.000 1.231) 3.219 1.208 ( -4.678 0.000 1.978) 5.078 1.238 ( 0.587 0.000 -6.615) 6.641 1.251 ( -2.964 0.000 -2.240) 3.716 1.271 ( -1.547 0.000 -0.018) 1.547 1.285 ( 0.760 0.000 -1.682) 1.845 1.301 ( -3.496 0.000 -2.840) 4.504 1.318 ( -1.269 0.000 -6.065) 6.197 1.349 ( -0.772 0.000 -1.651) 1.823 1.355 ( -2.166 0.000 -4.019) 4.565 1.420 ( 8.986 0.000 4.226) 9.931 1.516 ( -3.006 0.000 2.646) 4.004 1.535 ( -0.205 0.000 1.915) 1.926 1.630 ( 10.058 0.000 6.935) 12.217 1.685 ( -2.477 0.000 -2.468) 3.497 1.706 ( 7.292 0.000 -4.894) 8.782 1.810 ( -5.494 0.000 -2.451) 6.016 1.848 ( -0.275 0.000 3.389) 3.401 1.864 ( -1.530 0.000 -1.055) 1.858 1.913 ( -3.916 0.000 -2.939) 4.896 1.990 ( 3.815 0.000 3.764) 5.359 1.997 ( 3.831 0.000 6.062) 7.171 2.057 ( -0.311 0.000 -1.773) 1.800 2.099 ( -1.298 0.000 3.056) 3.320 2.114 ( -1.313 0.000 2.605) 2.917 2.130 ( -0.198 0.000 -7.939) 7.942 2.208 ( 0.872 0.000 3.814) 3.913 2.274 ( 0.508 0.000 -2.550) 2.600 2.286 ( 0.409 0.000 -2.799) 2.829 2.320 ( 2.349 0.000 -2.289) 3.280 2.359 ( -2.384 0.000 -3.049) 3.870 2.397 ( -5.247 0.000 -3.201) 6.146 2.461 ( -1.071 0.000 3.311) 3.480 2.492 ( 3.778 0.000 1.836) 4.201 2.502 ( -1.229 0.000 2.814) 3.071 2.513 ( 4.107 0.000 0.452) 4.132 2.680 ( 6.002 0.000 -0.374) 6.014 2.685 ( 8.049 0.000 0.358) 8.057 2.741 ( 3.829 0.000 4.082) 5.597 2.755 ( 1.298 0.000 3.822) 4.036 2.815 ( -9.981 0.000 -0.632) 10.001 2.874 ( -1.897 0.000 -0.210) 1.909 2.938 ( 3.398 0.000 0.068) 3.398 2.950 ( 0.241 0.000 -0.993) 1.022 3.568 ( 0.928 0.000 1.845) 2.065 3.604 ( 0.343 0.000 -0.049) 0.346 3.609 ( 0.352 0.000 -0.044) 0.355 3.635 ( 1.428 0.000 -0.287) 1.457 3.645 ( -2.320 0.000 -3.190) 3.945 3.656 ( 2.079 0.000 -0.279) 2.097 3.711 ( 1.621 0.000 0.799) 1.807 3.800 ( 1.109 0.000 -0.912) 1.436 3.813 ( -2.170 0.000 0.361) 2.199 3.827 ( -2.638 0.000 -1.824) 3.207 3.884 ( -3.008 0.000 1.174) 3.229 3.897 ( -1.618 0.000 0.568) 1.714 4.626 ( -0.580 0.000 2.321) 2.392 4.654 ( -0.390 0.000 1.630) 1.676 4.676 ( 0.437 0.000 -1.757) 1.810 4.678 ( 2.675 0.000 0.055) 2.675 4.719 ( 1.773 0.000 -0.848) 1.965 4.730 ( 1.279 0.000 -2.733) 3.018 4.737 ( 1.389 0.000 -1.663) 2.167 4.759 ( 0.693 0.000 -0.729) 1.006 4.887 ( 3.792 0.000 1.050) 3.935 4.939 ( -1.821 0.000 -2.037) 2.732 4.991 ( -0.682 0.000 -3.049) 3.125 5.073 ( -6.480 0.000 2.571) 6.971 5.105 ( 2.022 0.000 -4.432) 4.872 5.152 ( -2.893 0.000 -1.878) 3.449 5.265 ( -5.578 0.000 -1.167) 5.699 5.280 ( -1.523 0.000 1.725) 2.301 5.403 ( -1.005 0.000 0.802) 1.285 5.415 ( -0.741 0.000 -0.509) 0.899 5.415 ( -1.150 0.000 1.785) 2.123 5.511 ( -0.878 0.000 0.943) 1.288 5.661 ( -7.744 0.000 1.251) 7.845 5.677 ( -8.466 0.000 -0.946) 8.519 5.759 ( -7.817 0.000 0.134) 7.818 5.775 ( -7.968 0.000 -5.042) 9.429 ======================= Grid point 45 (20/32) ======================= q-point: ( 0.43 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.603 ( 3.755 0.000 0.824) 3.845 0.664 ( 3.760 0.000 -2.174) 4.343 0.670 ( 3.605 0.000 1.015) 3.745 0.676 ( -0.548 0.000 2.243) 2.309 0.692 ( -1.477 0.000 1.954) 2.449 0.722 ( 0.632 0.000 0.446) 0.773 0.724 ( -0.092 0.000 1.616) 1.619 0.737 ( 3.056 0.000 1.622) 3.460 0.771 ( -2.903 0.000 1.646) 3.338 0.789 ( -1.070 0.000 0.423) 1.151 0.794 ( -0.744 0.000 2.677) 2.779 0.817 ( -2.644 0.000 0.585) 2.708 0.829 ( -1.523 0.000 1.368) 2.048 0.853 ( -0.407 0.000 1.583) 1.635 0.860 ( 3.826 0.000 1.551) 4.128 0.902 ( -2.573 0.000 0.268) 2.587 0.903 ( -4.600 0.000 -0.142) 4.602 0.932 ( -1.630 0.000 -0.600) 1.737 0.980 ( -0.053 0.000 -2.080) 2.081 0.994 ( 5.816 0.000 -0.285) 5.823 1.029 ( -1.596 0.000 -2.265) 2.771 1.046 ( 2.906 0.000 -0.366) 2.929 1.061 ( 1.788 0.000 0.700) 1.920 1.065 ( 0.460 0.000 0.860) 0.975 1.094 ( -2.389 0.000 -1.196) 2.672 1.095 ( 2.872 0.000 -0.355) 2.893 1.106 ( -2.920 0.000 0.520) 2.966 1.128 ( -3.067 0.000 -0.825) 3.176 1.168 ( -4.374 0.000 -1.785) 4.724 1.193 ( -4.727 0.000 -1.001) 4.832 1.205 ( 3.008 0.000 -5.527) 6.292 1.238 ( 0.494 0.000 -4.703) 4.729 1.297 ( 2.198 0.000 -5.577) 5.995 1.304 ( 4.496 0.000 2.935) 5.369 1.304 ( 0.892 0.000 -4.657) 4.742 1.312 ( 0.068 0.000 -2.329) 2.330 1.329 ( 2.030 0.000 -3.279) 3.856 1.338 ( -0.098 0.000 -2.710) 2.712 1.434 ( -5.699 0.000 4.979) 7.568 1.448 ( -6.811 0.000 4.104) 7.952 1.642 ( 9.349 0.000 4.717) 10.472 1.667 ( -2.034 0.000 -6.180) 6.506 1.693 ( 5.228 0.000 -4.489) 6.891 1.696 ( -3.489 0.000 -4.070) 5.361 1.800 ( -6.644 0.000 -3.770) 7.640 1.818 ( -4.428 0.000 4.728) 6.477 1.871 ( 8.491 0.000 8.094) 11.730 1.962 ( 2.217 0.000 -0.811) 2.361 2.046 ( 2.779 0.000 -3.449) 4.429 2.053 ( 2.034 0.000 5.486) 5.851 2.055 ( 1.333 0.000 4.929) 5.106 2.081 ( -0.840 0.000 4.660) 4.735 2.099 ( 0.361 0.000 3.229) 3.249 2.147 ( 1.989 0.000 -5.584) 5.928 2.181 ( -4.026 0.000 1.343) 4.245 2.225 ( -5.881 0.000 -2.217) 6.285 2.295 ( 0.575 0.000 -3.904) 3.946 2.299 ( 0.823 0.000 -4.389) 4.465 2.319 ( -1.210 0.000 -5.129) 5.270 2.323 ( -2.282 0.000 -5.910) 6.335 2.460 ( 2.445 0.000 3.613) 4.363 2.565 ( 0.487 0.000 5.369) 5.391 2.616 ( -3.548 0.000 5.136) 6.242 2.637 ( 7.537 0.000 2.910) 8.079 2.645 ( 7.641 0.000 2.182) 7.947 2.705 ( -4.091 0.000 8.097) 9.072 2.737 ( -1.561 0.000 7.118) 7.287 2.789 ( -6.211 0.000 -0.993) 6.290 2.824 ( 5.024 0.000 -1.119) 5.147 2.869 ( 7.106 0.000 -1.216) 7.210 2.914 ( -3.572 0.000 -0.359) 3.590 2.963 ( -1.667 0.000 0.332) 1.699 3.589 ( 1.199 0.000 1.297) 1.766 3.595 ( -0.466 0.000 -0.430) 0.634 3.605 ( -1.389 0.000 -1.226) 1.853 3.610 ( -0.599 0.000 0.732) 0.946 3.669 ( 2.250 0.000 -0.611) 2.331 3.702 ( 2.478 0.000 -1.482) 2.887 3.717 ( -1.811 0.000 -0.288) 1.834 3.758 ( -3.049 0.000 -1.523) 3.408 3.793 ( 1.071 0.000 0.776) 1.322 3.831 ( -2.261 0.000 1.232) 2.575 3.842 ( 1.688 0.000 -0.760) 1.851 3.870 ( -1.188 0.000 0.327) 1.233 4.616 ( -0.081 0.000 2.088) 2.090 4.628 ( -1.266 0.000 2.197) 2.536 4.689 ( 0.756 0.000 -0.175) 0.776 4.708 ( -1.257 0.000 -1.172) 1.718 4.745 ( 3.689 0.000 1.245) 3.893 4.774 ( 1.997 0.000 -1.214) 2.337 4.778 ( 2.207 0.000 -0.214) 2.217 4.807 ( 0.535 0.000 -1.075) 1.201 4.911 ( -2.106 0.000 -0.723) 2.227 4.920 ( 2.315 0.000 -5.015) 5.523 4.920 ( -3.932 0.000 -2.241) 4.525 5.027 ( -6.375 0.000 -5.883) 8.674 5.046 ( 3.988 0.000 1.200) 4.164 5.152 ( -5.740 0.000 0.562) 5.768 5.180 ( 2.840 0.000 1.987) 3.466 5.239 ( -2.797 0.000 2.680) 3.874 5.393 ( 0.195 0.000 -0.939) 0.958 5.406 ( -0.417 0.000 0.998) 1.082 5.434 ( 2.884 0.000 -0.910) 3.024 5.514 ( -2.366 0.000 3.476) 4.205 5.550 ( -0.528 0.000 -9.993) 10.007 5.558 ( -1.249 0.000 0.164) 1.260 5.615 ( -5.900 0.000 -0.210) 5.904 5.632 ( -6.090 0.000 -7.468) 9.636 ======================= Grid point 49 (21/32) ======================= q-point: ( 0.00 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.519 ( 0.000 -1.719 5.786) 6.036 0.519 ( 0.000 1.719 5.786) 6.036 0.550 ( 0.000 -2.020 6.842) 7.134 0.550 ( 0.000 2.020 6.842) 7.134 0.587 ( 0.000 -0.601 3.400) 3.453 0.587 ( 0.000 0.601 3.400) 3.453 0.653 ( 0.000 -0.605 1.031) 1.195 0.653 ( 0.000 0.605 1.031) 1.195 0.753 ( 0.000 -0.008 -2.861) 2.861 0.753 ( 0.000 0.008 -2.861) 2.861 0.799 ( 0.000 -0.350 5.424) 5.436 0.799 ( 0.000 0.350 5.424) 5.436 0.855 ( 0.000 -5.333 -3.090) 6.163 0.855 ( 0.000 5.333 -3.090) 6.163 0.919 ( 0.000 -2.695 -2.034) 3.376 0.919 ( 0.000 2.695 -2.034) 3.376 0.943 ( 0.000 -5.510 0.011) 5.511 0.943 ( 0.000 5.510 0.011) 5.511 1.003 ( 0.000 -4.730 -0.030) 4.731 1.003 ( 0.000 4.730 -0.030) 4.731 1.089 ( 0.000 -0.000 1.449) 1.449 1.089 ( 0.000 0.000 1.449) 1.449 1.110 ( 0.000 -1.092 2.815) 3.020 1.110 ( 0.000 1.092 2.815) 3.020 1.127 ( 0.000 -1.844 3.019) 3.538 1.127 ( 0.000 1.844 3.019) 3.538 1.161 ( 0.000 -2.151 -1.424) 2.580 1.161 ( 0.000 2.151 -1.424) 2.580 1.244 ( 0.000 -0.209 -1.234) 1.252 1.244 ( 0.000 0.209 -1.234) 1.252 1.265 ( 0.000 -0.280 -1.020) 1.058 1.265 ( 0.000 0.280 -1.020) 1.058 1.290 ( 0.000 -1.045 -1.502) 1.830 1.290 ( 0.000 1.045 -1.502) 1.830 1.310 ( 0.000 -0.075 -2.150) 2.151 1.310 ( 0.000 0.075 -2.150) 2.151 1.439 ( 0.000 -6.778 6.169) 9.165 1.439 ( 0.000 6.778 6.169) 9.165 1.443 ( 0.000 -1.122 2.236) 2.502 1.443 ( 0.000 1.122 2.236) 2.502 1.552 ( 0.000 -5.390 -2.744) 6.048 1.552 ( 0.000 5.390 -2.744) 6.048 1.671 ( 0.000 -0.479 2.844) 2.884 1.671 ( 0.000 0.479 2.844) 2.884 1.682 ( 0.000 -0.108 7.001) 7.001 1.682 ( 0.000 0.108 7.001) 7.001 1.956 ( 0.000 -0.638 -2.940) 3.009 1.956 ( 0.000 0.638 -2.940) 3.009 2.037 ( 0.000 -1.774 -3.722) 4.123 2.037 ( 0.000 1.774 -3.722) 4.123 2.130 ( 0.000 -4.957 1.975) 5.336 2.130 ( 0.000 4.957 1.975) 5.336 2.152 ( 0.000 -6.915 2.702) 7.424 2.152 ( 0.000 6.915 2.702) 7.424 2.193 ( 0.000 -0.845 -11.045) 11.077 2.193 ( 0.000 0.845 -11.045) 11.077 2.243 ( 0.000 -0.726 -3.391) 3.468 2.243 ( 0.000 0.726 -3.391) 3.468 2.325 ( 0.000 -1.804 -3.289) 3.751 2.325 ( 0.000 1.804 -3.289) 3.751 2.483 ( 0.000 -0.090 0.706) 0.712 2.483 ( 0.000 0.090 0.706) 0.712 2.544 ( 0.000 -0.153 5.433) 5.435 2.544 ( 0.000 0.153 5.433) 5.435 2.654 ( 0.000 -1.810 -4.100) 4.481 2.654 ( 0.000 1.810 -4.100) 4.481 2.703 ( 0.000 -2.786 0.707) 2.875 2.703 ( 0.000 2.786 0.707) 2.875 2.743 ( 0.000 -5.341 3.199) 6.226 2.743 ( 0.000 5.341 3.199) 6.226 2.983 ( 0.000 -7.210 -4.515) 8.507 2.983 ( 0.000 7.210 -4.515) 8.507 3.560 ( 0.000 -0.011 -0.229) 0.230 3.560 ( 0.000 0.011 -0.229) 0.230 3.568 ( 0.000 -0.952 0.231) 0.980 3.568 ( 0.000 0.952 0.231) 0.980 3.646 ( 0.000 -1.339 0.983) 1.661 3.646 ( 0.000 1.339 0.983) 1.661 3.742 ( 0.000 -2.238 -3.355) 4.033 3.742 ( 0.000 2.238 -3.355) 4.033 3.894 ( 0.000 -1.681 1.284) 2.115 3.894 ( 0.000 1.681 1.284) 2.115 3.958 ( 0.000 -0.791 -0.455) 0.913 3.958 ( 0.000 0.791 -0.455) 0.913 4.593 ( 0.000 -1.989 1.150) 2.297 4.593 ( 0.000 1.989 1.150) 2.297 4.674 ( 0.000 -0.647 -0.101) 0.655 4.674 ( 0.000 0.647 -0.101) 0.655 4.708 ( 0.000 -0.182 -0.803) 0.824 4.708 ( 0.000 0.182 -0.803) 0.824 4.730 ( 0.000 -1.721 -2.130) 2.739 4.730 ( 0.000 1.721 -2.130) 2.739 4.851 ( 0.000 -5.729 -0.724) 5.775 4.851 ( 0.000 5.729 -0.724) 5.775 5.027 ( 0.000 -2.500 -4.972) 5.565 5.027 ( 0.000 2.500 -4.972) 5.565 5.191 ( 0.000 -0.242 3.244) 3.253 5.191 ( 0.000 0.242 3.244) 3.253 5.408 ( 0.000 -1.987 -4.322) 4.757 5.408 ( 0.000 1.987 -4.322) 4.757 5.431 ( 0.000 -0.774 5.241) 5.298 5.431 ( 0.000 0.774 5.241) 5.298 5.526 ( 0.000 -1.344 1.790) 2.238 5.526 ( 0.000 1.344 1.790) 2.238 5.893 ( 0.000 -1.484 3.237) 3.560 5.893 ( 0.000 1.484 3.237) 3.560 5.996 ( 0.000 -1.745 -1.603) 2.370 5.996 ( 0.000 1.745 -1.603) 2.370 ======================= Grid point 51 (22/32) ======================= q-point: ( 0.14 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.497 ( 1.874 0.000 3.823) 4.258 0.532 ( -0.954 -0.000 2.219) 2.415 0.562 ( 1.896 0.000 7.069) 7.319 0.607 ( 3.580 0.000 3.424) 4.954 0.613 ( 3.703 0.000 4.271) 5.653 0.643 ( 3.522 0.000 2.022) 4.061 0.649 ( -0.153 0.000 -0.588) 0.608 0.686 ( 3.329 0.000 2.553) 4.195 0.709 ( -1.430 0.000 -2.157) 2.588 0.809 ( 0.727 -0.000 5.292) 5.341 0.810 ( 2.196 0.000 0.650) 2.290 0.835 ( 1.711 0.000 1.174) 2.075 0.853 ( 0.009 0.000 1.222) 1.222 0.871 ( -1.015 -0.000 1.346) 1.686 0.896 ( -1.514 -0.000 -1.514) 2.141 0.910 ( 1.876 0.000 -3.467) 3.942 0.918 ( -0.016 0.000 -2.482) 2.482 0.980 ( 2.197 0.000 0.475) 2.248 0.985 ( -0.623 0.000 1.018) 1.193 1.004 ( -1.633 -0.000 -1.534) 2.241 1.040 ( -4.900 0.000 1.791) 5.217 1.073 ( -1.572 -0.000 2.413) 2.880 1.084 ( -3.030 -0.000 1.754) 3.501 1.096 ( -0.650 0.000 -2.007) 2.110 1.133 ( 1.321 -0.000 1.981) 2.381 1.149 ( 3.151 0.000 2.805) 4.219 1.150 ( 0.811 -0.000 -0.543) 0.976 1.180 ( -3.173 0.000 1.263) 3.415 1.207 ( 0.394 0.000 -2.683) 2.712 1.223 ( -0.668 0.000 -2.758) 2.838 1.226 ( -1.767 0.000 -0.590) 1.863 1.274 ( -1.372 0.000 -1.590) 2.100 1.287 ( -0.317 0.000 -5.106) 5.116 1.306 ( 0.906 -0.000 -0.097) 0.912 1.331 ( -2.888 0.000 0.395) 2.915 1.343 ( -0.200 0.000 1.202) 1.218 1.356 ( 0.852 0.000 2.823) 2.949 1.356 ( -2.239 -0.000 -1.461) 2.673 1.477 ( -2.314 -0.000 -0.284) 2.331 1.526 ( -5.147 0.000 -0.783) 5.206 1.544 ( 1.012 -0.000 -5.262) 5.358 1.572 ( 2.923 0.000 7.148) 7.722 1.621 ( 7.893 -0.000 7.992) 11.233 1.676 ( -0.177 0.000 3.499) 3.504 1.734 ( 4.711 0.000 4.816) 6.736 1.806 ( 6.697 0.000 3.527) 7.569 1.911 ( -5.185 0.000 -9.195) 10.556 1.939 ( -4.931 -0.000 -2.331) 5.455 2.010 ( -2.945 0.000 2.604) 3.930 2.031 ( -0.661 -0.000 -2.907) 2.981 2.044 ( 0.354 0.000 1.952) 1.984 2.104 ( -3.042 0.000 1.748) 3.508 2.154 ( -0.335 0.000 -1.357) 1.398 2.165 ( -1.361 0.000 -7.351) 7.476 2.175 ( 0.901 0.000 0.546) 1.054 2.183 ( 0.740 -0.000 -4.942) 4.997 2.240 ( 2.160 0.000 -3.401) 4.029 2.321 ( 4.748 0.000 -0.438) 4.768 2.386 ( 3.981 0.000 -4.260) 5.830 2.391 ( 4.904 -0.000 -5.448) 7.330 2.484 ( -2.622 0.000 4.762) 5.436 2.484 ( -3.180 -0.000 5.052) 5.970 2.497 ( -5.287 0.000 -2.916) 6.038 2.580 ( 3.526 0.000 5.809) 6.795 2.603 ( -3.965 0.000 0.114) 3.967 2.620 ( -2.549 -0.000 3.817) 4.590 2.621 ( 6.672 0.000 -4.719) 8.172 2.775 ( 2.605 0.000 2.452) 3.577 2.831 ( 7.034 0.000 -2.382) 7.426 2.834 ( 2.256 -0.000 1.478) 2.697 2.943 ( -2.928 0.000 -3.428) 4.508 2.955 ( -2.564 -0.000 -2.671) 3.703 3.551 ( 0.493 0.000 0.917) 1.041 3.585 ( 1.567 -0.000 0.162) 1.575 3.591 ( 1.218 0.000 0.358) 1.269 3.599 ( 2.033 0.000 -0.549) 2.106 3.629 ( 0.112 0.000 0.206) 0.234 3.674 ( 1.512 0.000 1.125) 1.885 3.704 ( -2.221 0.000 -4.168) 4.723 3.764 ( 1.000 0.000 -1.929) 2.173 3.862 ( -2.244 0.000 -0.180) 2.252 3.890 ( -0.991 0.000 1.867) 2.113 3.919 ( -3.059 -0.000 -0.664) 3.130 3.944 ( -1.767 0.000 0.541) 1.848 4.614 ( 1.705 0.000 1.372) 2.189 4.621 ( 2.345 -0.000 -0.020) 2.345 4.662 ( -1.230 0.000 1.141) 1.678 4.682 ( 1.190 0.000 -1.625) 2.014 4.690 ( 0.165 -0.000 -2.524) 2.529 4.720 ( 0.173 0.000 -0.325) 0.368 4.740 ( 0.216 0.000 -2.396) 2.406 4.744 ( -0.389 -0.000 -0.464) 0.606 4.825 ( 2.222 -0.000 1.816) 2.870 4.917 ( 2.430 0.000 -2.886) 3.773 5.019 ( -0.581 0.000 -3.340) 3.390 5.046 ( 1.161 -0.000 -3.175) 3.380 5.136 ( -2.051 -0.000 0.246) 2.065 5.244 ( 1.750 0.000 1.641) 2.399 5.316 ( -7.086 0.000 -2.465) 7.503 5.376 ( -3.369 0.000 -2.504) 4.198 5.405 ( -2.261 -0.000 3.140) 3.869 5.428 ( -0.720 0.000 5.215) 5.264 5.494 ( -1.378 0.000 1.341) 1.923 5.532 ( -1.116 -0.000 0.293) 1.154 5.821 ( -6.436 -0.747 1.960) 6.769 5.821 ( -7.050 0.747 3.571) 7.938 5.919 ( -6.707 0.000 -2.656) 7.214 5.924 ( -6.425 -0.000 -0.817) 6.477 ======================= Grid point 53 (23/32) ======================= q-point: ( 0.29 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.535 ( 1.867 0.000 0.627) 1.970 0.580 ( 4.811 0.000 -0.806) 4.878 0.606 ( 2.193 0.000 4.249) 4.781 0.662 ( 2.878 0.000 1.124) 3.090 0.663 ( 0.037 -0.000 3.543) 3.543 0.667 ( 2.507 0.000 0.441) 2.546 0.729 ( 3.324 0.000 -1.979) 3.868 0.732 ( 3.799 -0.000 1.900) 4.248 0.744 ( 0.774 0.000 2.788) 2.894 0.794 ( -0.360 0.000 2.127) 2.158 0.801 ( -0.718 0.000 2.197) 2.312 0.840 ( -0.852 0.000 -0.193) 0.874 0.868 ( -0.488 0.000 1.299) 1.388 0.882 ( 0.787 0.000 4.867) 4.930 0.887 ( -3.086 0.000 -2.398) 3.908 0.906 ( 0.186 -0.000 3.120) 3.126 0.931 ( 0.462 0.000 -0.445) 0.642 0.953 ( -2.354 0.000 -2.267) 3.268 0.961 ( 0.393 -0.000 -1.818) 1.860 0.996 ( -3.689 0.000 0.746) 3.763 1.013 ( -0.027 -0.000 3.909) 3.909 1.023 ( 2.078 0.000 0.108) 2.081 1.044 ( 0.139 0.000 -2.971) 2.974 1.074 ( -3.785 0.000 -0.826) 3.874 1.100 ( -0.854 0.000 -0.902) 1.242 1.147 ( -0.795 0.000 -0.222) 0.826 1.164 ( -3.477 0.000 1.895) 3.960 1.193 ( -1.800 -0.000 1.846) 2.578 1.212 ( -0.553 -0.000 -6.482) 6.505 1.219 ( 1.279 0.000 -4.868) 5.034 1.237 ( -0.248 0.000 -1.739) 1.757 1.253 ( -0.441 0.000 1.589) 1.649 1.272 ( -0.624 -0.000 2.145) 2.234 1.279 ( 0.584 0.000 -7.907) 7.928 1.300 ( -0.508 0.000 2.549) 2.599 1.317 ( -2.363 0.000 -2.728) 3.609 1.336 ( 4.410 -0.000 3.398) 5.567 1.341 ( -1.267 0.000 -3.075) 3.326 1.392 ( -2.251 0.000 -2.678) 3.498 1.521 ( -6.725 0.000 2.386) 7.135 1.575 ( 6.998 0.000 -0.602) 7.024 1.593 ( 1.719 -0.000 2.602) 3.119 1.650 ( -2.451 -0.000 -1.915) 3.110 1.755 ( -6.130 0.000 -10.488) 12.148 1.807 ( 6.771 -0.000 7.001) 9.740 1.825 ( 3.317 0.000 2.871) 4.387 1.907 ( 4.099 0.000 4.188) 5.860 1.908 ( 1.060 -0.000 0.078) 1.062 1.984 ( -0.792 0.000 -1.595) 1.781 2.001 ( -1.708 -0.000 -0.962) 1.961 2.061 ( 0.853 0.000 3.372) 3.478 2.075 ( -0.199 -0.000 5.296) 5.300 2.126 ( -1.901 0.000 -1.636) 2.508 2.145 ( -0.086 0.000 -5.064) 5.065 2.217 ( 2.375 -0.000 2.148) 3.202 2.233 ( 2.995 0.000 1.145) 3.207 2.282 ( 1.922 0.000 -3.153) 3.693 2.315 ( -3.035 0.000 -2.863) 4.172 2.356 ( -5.391 0.000 -0.010) 5.391 2.382 ( -3.825 -0.000 -5.729) 6.889 2.476 ( -1.610 0.000 1.335) 2.092 2.506 ( -1.892 0.000 -0.195) 1.902 2.534 ( 7.565 -0.000 5.857) 9.568 2.547 ( 4.935 0.000 -2.132) 5.376 2.576 ( 4.971 -0.000 -1.009) 5.072 2.713 ( 4.777 0.000 8.502) 9.752 2.762 ( -4.071 0.000 3.098) 5.116 2.777 ( 7.391 0.000 -3.186) 8.049 2.794 ( -5.402 -0.000 1.597) 5.633 2.894 ( -1.584 -0.000 -0.116) 1.588 2.916 ( -1.862 0.000 -1.344) 2.297 2.951 ( 4.190 -0.000 -0.112) 4.192 3.572 ( 1.384 0.000 1.916) 2.364 3.600 ( 0.207 0.000 -0.072) 0.219 3.606 ( 0.170 -0.000 0.215) 0.274 3.622 ( -0.117 0.000 -1.048) 1.055 3.660 ( 1.475 0.000 -0.781) 1.669 3.664 ( -0.490 0.000 -2.495) 2.542 3.707 ( 1.705 0.000 0.867) 1.913 3.782 ( -0.061 0.000 0.625) 0.628 3.819 ( -0.928 0.000 -2.922) 3.065 3.848 ( -3.667 0.000 -0.626) 3.720 3.862 ( -1.667 -0.000 1.667) 2.358 3.903 ( -1.980 0.000 0.794) 2.133 4.624 ( -0.686 0.000 2.413) 2.509 4.653 ( -0.982 0.000 1.222) 1.568 4.669 ( 2.079 0.000 0.539) 2.148 4.699 ( 2.634 0.000 -1.360) 2.965 4.724 ( 0.445 0.000 -0.372) 0.580 4.734 ( -0.560 0.000 -1.659) 1.751 4.738 ( 0.158 0.000 -1.491) 1.500 4.740 ( 4.064 -0.000 -2.791) 4.930 4.903 ( 4.587 0.000 0.823) 4.661 4.930 ( -1.221 0.000 -3.026) 3.263 4.994 ( -1.951 0.000 -1.815) 2.664 5.042 ( -2.866 -0.000 2.810) 4.014 5.113 ( -1.260 -0.000 -6.065) 6.194 5.171 ( -4.907 0.000 -0.884) 4.986 5.237 ( -2.765 0.000 0.754) 2.866 5.300 ( -3.490 0.000 -0.062) 3.490 5.376 ( -0.222 0.000 0.300) 0.374 5.418 ( 0.214 0.000 3.037) 3.045 5.486 ( 0.892 0.000 -2.019) 2.207 5.487 ( -2.863 -0.000 0.229) 2.872 5.639 ( -9.789 0.000 3.367) 10.352 5.672 ( -7.608 0.000 -0.078) 7.609 5.768 ( -7.683 0.000 -5.052) 9.195 5.774 ( -7.897 -0.000 -1.324) 8.008 ======================= Grid point 55 (24/32) ======================= q-point: ( 0.43 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.597 ( 4.137 0.000 0.859) 4.225 0.660 ( 3.358 0.000 -2.689) 4.302 0.661 ( 2.583 0.000 2.642) 3.695 0.688 ( 2.641 0.000 1.058) 2.845 0.689 ( -2.752 -0.000 1.614) 3.190 0.711 ( -0.178 0.000 -0.176) 0.250 0.725 ( -0.608 0.000 1.787) 1.888 0.748 ( 2.635 0.000 2.766) 3.820 0.763 ( -0.459 0.000 4.481) 4.504 0.767 ( -4.888 0.000 0.158) 4.891 0.807 ( 0.233 -0.000 -2.262) 2.274 0.819 ( -1.714 0.000 2.045) 2.668 0.858 ( 1.636 0.000 0.173) 1.645 0.861 ( 2.949 -0.000 1.680) 3.394 0.866 ( -0.937 -0.000 -1.999) 2.207 0.879 ( -4.911 0.000 2.022) 5.311 0.931 ( -0.115 -0.000 2.893) 2.895 0.943 ( 1.748 0.000 2.307) 2.895 0.957 ( 0.073 0.000 -2.285) 2.287 1.010 ( -2.742 -0.000 0.449) 2.778 1.020 ( 0.207 -0.000 -2.704) 2.712 1.036 ( 4.106 0.000 -0.486) 4.135 1.050 ( 0.203 0.000 -2.107) 2.117 1.058 ( -0.184 0.000 2.799) 2.805 1.091 ( -0.275 0.000 -0.752) 0.801 1.094 ( -2.126 0.000 -2.017) 2.930 1.105 ( 1.773 0.000 -0.814) 1.951 1.133 ( -3.173 0.000 1.148) 3.374 1.169 ( -5.075 0.000 -1.793) 5.382 1.187 ( -2.863 -0.000 -2.529) 3.820 1.197 ( -0.577 -0.000 -1.834) 1.922 1.236 ( -1.067 0.000 -3.824) 3.971 1.281 ( 2.212 0.000 -1.041) 2.445 1.284 ( 0.538 0.000 -4.561) 4.592 1.311 ( -0.826 0.000 -6.050) 6.106 1.314 ( 1.458 -0.000 -6.377) 6.542 1.365 ( -1.339 0.000 -2.951) 3.240 1.377 ( -5.492 0.000 -0.341) 5.502 1.436 ( 7.553 0.000 4.776) 8.937 1.509 ( 9.041 0.000 5.837) 10.761 1.545 ( -1.622 0.000 -0.108) 1.626 1.636 ( -2.943 0.000 -8.814) 9.293 1.653 ( -1.776 0.000 3.219) 3.676 1.691 ( -1.437 -0.000 5.327) 5.518 1.837 ( -1.246 0.000 -3.808) 4.006 1.866 ( 0.595 0.000 -4.440) 4.480 1.939 ( 5.378 -0.000 8.035) 9.669 1.956 ( 1.587 0.000 -3.476) 3.821 2.000 ( -0.556 0.000 -4.821) 4.853 2.026 ( 2.892 0.000 6.159) 6.804 2.053 ( -2.779 0.000 3.440) 4.422 2.076 ( -0.065 0.000 5.326) 5.326 2.085 ( -0.203 -0.000 3.252) 3.259 2.125 ( -2.993 0.000 2.883) 4.155 2.245 ( -0.123 -0.000 -4.664) 4.665 2.249 ( -0.743 0.000 -3.120) 3.208 2.288 ( -0.260 0.000 -2.968) 2.979 2.298 ( 0.146 0.000 -4.605) 4.608 2.308 ( 0.002 0.000 -4.080) 4.080 2.320 ( -2.214 0.000 -5.747) 6.159 2.485 ( 4.588 -0.000 6.404) 7.878 2.497 ( 3.911 0.000 3.706) 5.387 2.635 ( -6.004 -0.000 6.637) 8.950 2.645 ( -6.246 0.000 4.920) 7.951 2.688 ( 6.247 0.000 7.819) 10.008 2.703 ( 6.671 0.000 -2.584) 7.153 2.718 ( 5.668 -0.000 -1.521) 5.868 2.759 ( -0.297 0.000 8.148) 8.153 2.837 ( -4.585 -0.000 0.423) 4.604 2.843 ( -5.385 0.000 -1.958) 5.730 2.915 ( 5.706 0.000 -0.865) 5.771 2.987 ( -0.967 0.000 0.478) 1.079 3.591 ( -0.300 0.000 1.080) 1.121 3.592 ( -0.812 -0.000 -0.677) 1.057 3.603 ( 0.752 -0.000 0.409) 0.856 3.616 ( -0.080 0.000 -0.395) 0.403 3.668 ( 1.514 -0.000 -0.699) 1.667 3.707 ( 2.440 -0.000 -1.485) 2.856 3.712 ( -2.026 0.000 -0.361) 2.058 3.757 ( -1.914 0.000 -1.312) 2.320 3.795 ( -0.016 0.000 0.551) 0.551 3.826 ( -1.925 -0.000 1.283) 2.313 3.841 ( 1.659 0.000 -0.805) 1.844 3.870 ( -1.364 0.000 0.340) 1.406 4.614 ( -0.120 0.000 2.226) 2.229 4.624 ( -1.137 0.000 1.809) 2.137 4.701 ( 0.162 -0.000 -0.287) 0.329 4.706 ( -0.670 0.000 0.043) 0.672 4.750 ( 3.097 -0.000 0.462) 3.131 4.768 ( 2.581 0.000 -1.563) 3.018 4.777 ( 2.498 0.000 0.280) 2.514 4.806 ( 0.613 0.000 -0.828) 1.030 4.897 ( -0.702 0.000 -3.294) 3.368 4.918 ( -4.292 0.000 -1.572) 4.571 4.951 ( -0.917 0.000 -4.072) 4.174 4.999 ( -1.400 0.000 -2.594) 2.947 5.055 ( 1.204 0.000 -1.271) 1.751 5.150 ( -5.305 0.000 0.705) 5.352 5.178 ( 2.620 0.000 1.936) 3.258 5.238 ( -3.067 0.000 2.125) 3.731 5.397 ( 2.161 0.000 -0.726) 2.280 5.433 ( -0.279 0.000 0.168) 0.326 5.446 ( -0.493 -0.000 -0.350) 0.604 5.481 ( -5.005 0.000 1.219) 5.152 5.531 ( 3.475 -0.000 -5.260) 6.304 5.561 ( -1.788 0.000 -0.223) 1.801 5.628 ( -6.143 0.000 -2.098) 6.492 5.630 ( -5.808 -0.000 -7.407) 9.413 ======================= Grid point 63 (25/32) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.568 ( 0.000 0.000 -1.947) 1.947 0.568 ( 0.000 0.000 1.947) 1.947 0.627 ( 0.000 0.000 -3.685) 3.685 0.627 ( 0.000 0.000 3.685) 3.685 0.654 ( 0.000 0.000 -1.758) 1.758 0.654 ( 0.000 0.000 1.758) 1.758 0.658 ( 0.000 0.000 -1.277) 1.277 0.658 ( 0.000 0.000 1.277) 1.277 0.725 ( 0.000 0.000 -0.730) 0.730 0.725 ( 0.000 0.000 0.730) 0.730 0.765 ( 0.000 0.000 -6.894) 6.894 0.765 ( 0.000 0.000 6.894) 6.894 0.825 ( 0.000 0.000 -0.060) 0.060 0.825 ( 0.000 0.000 0.060) 0.060 0.955 ( 0.000 0.000 -2.037) 2.037 0.955 ( 0.000 0.000 2.037) 2.037 1.000 ( 0.000 0.000 -0.920) 0.920 1.000 ( 0.000 0.000 0.920) 0.920 1.019 ( 0.000 0.000 -3.312) 3.312 1.019 ( 0.000 0.000 3.312) 3.312 1.038 ( 0.000 0.000 -1.304) 1.304 1.038 ( 0.000 0.000 1.304) 1.304 1.071 ( 0.000 0.000 -2.394) 2.394 1.071 ( 0.000 0.000 2.394) 2.394 1.139 ( 0.000 0.000 -1.240) 1.240 1.139 ( 0.000 0.000 1.240) 1.240 1.189 ( 0.000 0.000 -0.833) 0.833 1.189 ( 0.000 0.000 0.833) 0.833 1.219 ( 0.000 0.000 -3.701) 3.701 1.219 ( 0.000 0.000 3.701) 3.701 1.240 ( 0.000 0.000 -2.797) 2.797 1.240 ( 0.000 0.000 2.797) 2.797 1.241 ( 0.000 0.000 -0.661) 0.661 1.241 ( 0.000 0.000 0.661) 0.661 1.303 ( 0.000 0.000 -1.643) 1.643 1.303 ( 0.000 0.000 1.643) 1.643 1.431 ( 0.000 0.000 -0.864) 0.864 1.431 ( 0.000 0.000 0.864) 0.864 1.542 ( 0.000 0.000 -6.329) 6.329 1.542 ( 0.000 0.000 6.329) 6.329 1.672 ( 0.000 0.000 -13.286) 13.286 1.672 ( 0.000 0.000 13.286) 13.286 1.728 ( 0.000 0.000 -7.032) 7.032 1.728 ( 0.000 0.000 7.032) 7.032 1.806 ( 0.000 0.000 -2.858) 2.858 1.806 ( 0.000 0.000 2.858) 2.858 1.939 ( 0.000 0.000 -6.610) 6.610 1.939 ( 0.000 0.000 6.610) 6.610 1.971 ( 0.000 0.000 -6.797) 6.797 1.971 ( 0.000 0.000 6.797) 6.797 1.989 ( 0.000 0.000 -0.016) 0.016 1.989 ( 0.000 0.000 0.016) 0.016 2.021 ( 0.000 0.000 -10.316) 10.316 2.021 ( 0.000 0.000 10.316) 10.316 2.210 ( 0.000 0.000 -4.599) 4.599 2.210 ( 0.000 0.000 4.599) 4.599 2.233 ( 0.000 0.000 -4.646) 4.646 2.233 ( 0.000 0.000 4.646) 4.646 2.288 ( 0.000 0.000 -4.372) 4.372 2.288 ( 0.000 0.000 4.372) 4.372 2.569 ( 0.000 0.000 -4.588) 4.588 2.569 ( 0.000 0.000 4.588) 4.588 2.630 ( 0.000 0.000 -2.294) 2.294 2.630 ( 0.000 0.000 2.294) 2.294 2.646 ( 0.000 0.000 -5.932) 5.932 2.646 ( 0.000 0.000 5.932) 5.932 2.651 ( 0.000 0.000 -4.724) 4.724 2.651 ( 0.000 0.000 4.724) 4.724 2.702 ( 0.000 0.000 -2.876) 2.876 2.702 ( 0.000 0.000 2.876) 2.876 2.949 ( 0.000 0.000 -5.971) 5.971 2.949 ( 0.000 0.000 5.971) 5.971 3.560 ( 0.000 0.000 -0.359) 0.359 3.560 ( 0.000 0.000 0.359) 0.359 3.573 ( 0.000 0.000 -1.450) 1.450 3.573 ( 0.000 0.000 1.450) 1.450 3.668 ( 0.000 0.000 -3.288) 3.288 3.668 ( 0.000 0.000 3.288) 3.288 3.686 ( 0.000 0.000 -1.158) 1.158 3.686 ( 0.000 0.000 1.158) 1.158 3.910 ( 0.000 0.000 -2.001) 2.001 3.910 ( 0.000 0.000 2.001) 2.001 3.954 ( 0.000 0.000 -1.779) 1.779 3.954 ( 0.000 0.000 1.779) 1.779 4.582 ( 0.000 0.000 -2.101) 2.101 4.582 ( 0.000 0.000 2.101) 2.101 4.686 ( 0.000 0.000 -2.824) 2.824 4.686 ( 0.000 0.000 2.824) 2.824 4.698 ( 0.000 0.000 -1.936) 1.936 4.698 ( 0.000 0.000 1.936) 1.936 4.722 ( 0.000 0.000 -1.263) 1.263 4.722 ( 0.000 0.000 1.263) 1.263 4.855 ( 0.000 0.000 -6.458) 6.458 4.855 ( 0.000 0.000 6.458) 6.458 4.945 ( 0.000 0.000 -0.094) 0.094 4.945 ( 0.000 0.000 0.094) 0.094 5.287 ( 0.000 0.000 -6.094) 6.094 5.287 ( 0.000 0.000 6.094) 6.094 5.305 ( 0.000 0.000 -2.468) 2.468 5.305 ( 0.000 0.000 2.468) 2.468 5.513 ( 0.000 0.000 -1.282) 1.282 5.513 ( 0.000 0.000 1.282) 1.282 5.528 ( 0.000 0.000 -2.650) 2.650 5.528 ( 0.000 0.000 2.650) 2.650 5.947 ( 0.000 0.000 -3.110) 3.110 5.947 ( 0.000 0.000 3.110) 3.110 5.960 ( 0.000 0.000 -1.083) 1.083 5.960 ( 0.000 0.000 1.083) 1.083 ======================= Grid point 65 (26/32) ======================= q-point: ( 0.14 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.539 ( -0.790 0.000 -0.055) 0.792 0.539 ( -0.790 0.000 0.055) 0.792 0.633 ( 0.786 0.000 -0.162) 0.802 0.633 ( 0.786 0.000 0.162) 0.802 0.648 ( 0.375 0.000 -0.273) 0.464 0.648 ( 0.375 0.000 0.273) 0.464 0.716 ( 4.251 0.000 -0.856) 4.336 0.716 ( 4.251 0.000 0.856) 4.336 0.766 ( 0.693 0.000 -7.173) 7.207 0.766 ( 0.693 0.000 7.173) 7.207 0.809 ( 5.071 0.000 -1.245) 5.221 0.809 ( 5.071 0.000 1.245) 5.221 0.833 ( 0.605 0.000 -0.449) 0.753 0.833 ( 0.605 0.000 0.449) 0.753 0.944 ( -3.022 0.000 -1.672) 3.454 0.944 ( -3.022 0.000 1.672) 3.454 0.954 ( -1.400 0.000 -5.816) 5.982 0.954 ( -1.400 0.000 5.816) 5.982 0.973 ( -1.940 0.000 -2.421) 3.102 0.973 ( -1.940 0.000 2.421) 3.102 1.050 ( 0.134 0.000 -1.649) 1.654 1.050 ( 0.134 0.000 1.649) 1.654 1.100 ( -0.935 0.000 -2.029) 2.234 1.100 ( -0.935 0.000 2.029) 2.234 1.132 ( -1.761 0.000 -0.287) 1.784 1.132 ( -1.761 0.000 0.287) 1.784 1.147 ( 0.986 0.000 -0.137) 0.996 1.147 ( 0.986 0.000 0.137) 0.996 1.210 ( -1.701 0.000 -1.871) 2.529 1.210 ( -1.701 0.000 1.871) 2.529 1.276 ( 3.134 0.000 -3.469) 4.675 1.276 ( 3.134 0.000 3.469) 4.675 1.297 ( -0.252 0.000 -0.064) 0.260 1.297 ( -0.252 0.000 0.064) 0.260 1.336 ( 4.347 0.000 -5.044) 6.658 1.336 ( 4.347 0.000 5.044) 6.658 1.369 ( -2.180 0.000 -0.228) 2.192 1.369 ( -2.180 0.000 0.228) 2.192 1.462 ( -5.623 0.000 -6.844) 8.857 1.462 ( -5.623 0.000 6.844) 8.857 1.574 ( -10.526 0.000 -8.207) 13.347 1.574 ( -10.526 0.000 8.207) 13.347 1.713 ( 2.421 0.000 -8.052) 8.408 1.713 ( 2.421 0.000 8.052) 8.408 1.827 ( 1.321 0.000 -2.738) 3.040 1.827 ( 1.321 0.000 2.738) 3.040 1.938 ( -2.034 0.000 -1.009) 2.270 1.938 ( -2.034 0.000 1.009) 2.270 1.982 ( -0.038 0.000 -0.536) 0.537 1.982 ( -0.038 0.000 0.536) 0.537 2.042 ( 4.792 0.000 -3.613) 6.002 2.042 ( 4.792 0.000 3.613) 6.002 2.077 ( 4.179 0.000 -3.483) 5.440 2.077 ( 4.179 0.000 3.483) 5.440 2.240 ( 2.197 0.000 -3.587) 4.206 2.240 ( 2.197 0.000 3.587) 4.206 2.265 ( 2.140 0.000 -1.848) 2.827 2.265 ( 2.140 0.000 1.848) 2.827 2.320 ( 1.331 0.000 -3.511) 3.755 2.320 ( 1.331 0.000 3.511) 3.755 2.497 ( -2.077 0.000 -1.530) 2.580 2.497 ( -2.077 0.000 1.530) 2.580 2.520 ( -2.452 0.000 -2.845) 3.756 2.520 ( -2.452 0.000 2.845) 3.756 2.609 ( -3.621 0.000 -1.156) 3.801 2.609 ( -3.621 0.000 1.156) 3.801 2.771 ( 4.877 0.000 -4.501) 6.636 2.771 ( 4.877 0.000 4.501) 6.636 2.804 ( 6.966 0.000 -4.605) 8.351 2.804 ( 6.966 0.000 4.605) 8.351 2.921 ( -2.805 0.000 -2.805) 3.967 2.921 ( -2.805 0.000 2.805) 3.967 3.574 ( 1.490 0.000 -0.354) 1.532 3.574 ( 1.490 0.000 0.354) 1.532 3.602 ( 2.174 0.000 -1.279) 2.522 3.602 ( 2.174 0.000 1.279) 2.522 3.638 ( -1.734 0.000 -1.736) 2.453 3.638 ( -1.734 0.000 1.736) 2.453 3.710 ( 1.504 0.000 -2.118) 2.598 3.710 ( 1.504 0.000 2.118) 2.598 3.883 ( -2.595 0.000 -1.240) 2.876 3.883 ( -2.595 0.000 1.240) 2.876 3.935 ( -1.697 0.000 -0.965) 1.952 3.935 ( -1.697 0.000 0.965) 1.952 4.600 ( 1.883 0.000 -1.510) 2.413 4.600 ( 1.883 0.000 1.510) 2.413 4.683 ( -0.423 0.000 -0.868) 0.965 4.683 ( -0.423 0.000 0.868) 0.965 4.698 ( 0.692 0.000 -3.423) 3.493 4.698 ( 0.692 0.000 3.423) 3.493 4.729 ( -0.004 0.000 -0.877) 0.877 4.729 ( -0.004 0.000 0.877) 0.877 4.886 ( 2.700 0.000 -5.387) 6.026 4.886 ( 2.700 0.000 5.387) 6.026 4.952 ( 0.702 0.000 -0.697) 0.989 4.952 ( 0.702 0.000 0.697) 0.989 5.222 ( -4.770 0.000 -2.148) 5.231 5.222 ( -4.770 0.000 2.148) 5.231 5.313 ( -0.572 0.000 -0.196) 0.605 5.313 ( -0.572 0.000 0.196) 0.605 5.473 ( -3.247 0.000 -1.089) 3.425 5.473 ( -3.247 0.000 1.089) 3.425 5.513 ( -1.730 0.000 -2.556) 3.087 5.513 ( -1.730 0.000 2.556) 3.087 5.864 ( -7.392 0.000 -2.100) 7.684 5.864 ( -7.392 0.000 2.100) 7.684 5.892 ( -6.523 0.000 -1.027) 6.603 5.892 ( -6.523 0.000 1.027) 6.603 ======================= Grid point 67 (27/32) ======================= q-point: ( 0.29 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.555 ( 2.314 0.000 -0.935) 2.496 0.555 ( 2.314 0.000 0.935) 2.496 0.667 ( 1.958 0.000 -0.551) 2.034 0.667 ( 1.958 0.000 0.551) 2.034 0.679 ( 2.679 0.000 -1.059) 2.881 0.679 ( 2.679 0.000 1.059) 2.881 0.775 ( 0.123 0.000 -1.877) 1.881 0.775 ( 0.123 0.000 1.877) 1.881 0.793 ( 3.057 0.000 -3.590) 4.715 0.793 ( 3.057 0.000 3.590) 4.715 0.821 ( -1.489 0.000 -0.850) 1.714 0.821 ( -1.489 0.000 0.850) 1.714 0.869 ( -0.013 0.000 -0.633) 0.633 0.869 ( -0.013 0.000 0.633) 0.633 0.894 ( -2.455 0.000 -0.240) 2.467 0.894 ( -2.455 0.000 0.240) 2.467 0.936 ( 1.448 0.000 -0.090) 1.451 0.936 ( 1.448 0.000 0.090) 1.451 0.970 ( 0.144 0.000 -2.161) 2.166 0.970 ( 0.144 0.000 2.161) 2.166 1.041 ( -0.688 0.000 -2.259) 2.362 1.041 ( -0.688 0.000 2.259) 2.362 1.064 ( -0.147 0.000 -0.663) 0.679 1.064 ( -0.147 0.000 0.663) 0.679 1.119 ( -0.483 0.000 -0.346) 0.594 1.119 ( -0.483 0.000 0.346) 0.594 1.138 ( -4.616 0.000 -6.882) 8.286 1.138 ( -4.616 0.000 6.882) 8.286 1.163 ( -0.929 0.000 -0.069) 0.932 1.163 ( -0.929 0.000 0.069) 0.932 1.258 ( -4.254 0.000 -2.302) 4.837 1.258 ( -4.254 0.000 2.302) 4.837 1.286 ( -3.441 0.000 -2.743) 4.400 1.286 ( -3.441 0.000 2.743) 4.400 1.302 ( -0.345 0.000 -0.793) 0.865 1.302 ( -0.345 0.000 0.793) 0.865 1.366 ( -1.575 0.000 -5.525) 5.745 1.366 ( -1.575 0.000 5.525) 5.745 1.404 ( -1.467 0.000 -6.883) 7.037 1.404 ( -1.467 0.000 6.883) 7.037 1.576 ( 11.565 0.000 -6.144) 13.096 1.576 ( 11.565 0.000 6.144) 13.096 1.699 ( -3.501 0.000 -0.698) 3.569 1.699 ( -3.501 0.000 0.698) 3.569 1.843 ( -6.058 0.000 -1.122) 6.161 1.843 ( -6.058 0.000 1.122) 6.161 1.902 ( 4.330 0.000 -5.074) 6.670 1.902 ( 4.330 0.000 5.074) 6.670 1.988 ( 0.307 0.000 -0.110) 0.326 1.988 ( 0.307 0.000 0.110) 0.326 2.118 ( 2.778 0.000 -0.569) 2.836 2.118 ( 2.778 0.000 0.569) 2.836 2.143 ( 2.321 0.000 -0.259) 2.335 2.143 ( 2.321 0.000 0.259) 2.335 2.226 ( -2.637 0.000 -0.029) 2.637 2.226 ( -2.637 0.000 0.029) 2.637 2.273 ( -2.829 0.000 -1.591) 3.246 2.273 ( -2.829 0.000 1.591) 3.246 2.318 ( 0.521 0.000 -4.501) 4.531 2.318 ( 0.521 0.000 4.501) 4.531 2.504 ( -3.074 0.000 -0.951) 3.218 2.504 ( -3.074 0.000 0.951) 3.218 2.575 ( 7.647 0.000 -3.903) 8.585 2.575 ( 7.647 0.000 3.903) 8.585 2.614 ( 8.119 0.000 -3.166) 8.715 2.614 ( 8.119 0.000 3.166) 8.715 2.828 ( -3.395 0.000 -1.054) 3.555 2.828 ( -3.395 0.000 1.054) 3.555 2.854 ( 0.015 0.000 -0.803) 0.803 2.854 ( 0.015 0.000 0.803) 0.803 2.911 ( 3.149 0.000 -0.245) 3.159 2.911 ( 3.149 0.000 0.245) 3.159 3.598 ( -0.458 0.000 -1.176) 1.262 3.598 ( -0.458 0.000 1.176) 1.262 3.607 ( 0.441 0.000 -0.200) 0.484 3.607 ( 0.441 0.000 0.200) 0.484 3.649 ( 1.616 0.000 -0.912) 1.855 3.649 ( 1.616 0.000 0.912) 1.855 3.745 ( 1.767 0.000 -2.745) 3.264 3.745 ( 1.767 0.000 2.745) 3.264 3.818 ( -3.196 0.000 -0.033) 3.197 3.818 ( -3.196 0.000 0.033) 3.197 3.896 ( -1.995 0.000 -0.322) 2.021 3.896 ( -1.995 0.000 0.322) 2.021 4.651 ( 2.038 0.000 -0.411) 2.079 4.651 ( 2.038 0.000 0.411) 2.079 4.687 ( 1.735 0.000 -1.382) 2.218 4.687 ( 1.735 0.000 1.382) 2.218 4.711 ( -1.411 0.000 -2.067) 2.502 4.711 ( -1.411 0.000 2.067) 2.502 4.721 ( 1.535 0.000 -1.675) 2.271 4.721 ( 1.535 0.000 1.675) 2.271 4.917 ( -0.697 0.000 -0.418) 0.813 4.917 ( -0.697 0.000 0.418) 0.813 4.983 ( 1.734 0.000 -4.330) 4.665 4.983 ( 1.734 0.000 4.330) 4.665 5.122 ( -3.985 0.000 -1.528) 4.268 5.122 ( -3.985 0.000 1.528) 4.268 5.283 ( -2.300 0.000 -1.508) 2.751 5.283 ( -2.300 0.000 1.508) 2.751 5.406 ( -2.786 0.000 -0.482) 2.827 5.406 ( -2.786 0.000 0.482) 2.827 5.469 ( -2.263 0.000 -2.524) 3.390 5.469 ( -2.263 0.000 2.524) 3.390 5.691 ( -8.780 0.000 -1.729) 8.948 5.691 ( -8.780 0.000 1.729) 8.948 5.730 ( -8.650 0.000 -2.266) 8.942 5.730 ( -8.650 0.000 2.266) 8.942 ======================= Grid point 69 (28/32) ======================= q-point: ( 0.43 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.623 ( 4.183 0.000 -1.211) 4.355 0.623 ( 4.183 0.000 1.211) 4.355 0.704 ( -2.142 0.000 -0.935) 2.337 0.704 ( -2.142 0.000 0.935) 2.337 0.719 ( 2.597 0.000 -0.445) 2.634 0.719 ( 2.597 0.000 0.445) 2.634 0.739 ( -0.150 0.000 -2.204) 2.209 0.739 ( -0.150 0.000 2.204) 2.209 0.804 ( -1.691 0.000 -1.318) 2.144 0.804 ( -1.691 0.000 1.318) 2.144 0.819 ( -3.270 0.000 -1.706) 3.688 0.819 ( -3.270 0.000 1.706) 3.688 0.859 ( 3.738 0.000 -3.593) 5.185 0.859 ( 3.738 0.000 3.593) 5.185 0.915 ( 3.663 0.000 -0.357) 3.680 0.915 ( 3.663 0.000 0.357) 3.680 0.948 ( -1.785 0.000 -2.520) 3.089 0.948 ( -1.785 0.000 2.520) 3.089 0.958 ( 0.135 0.000 -5.231) 5.233 0.958 ( 0.135 0.000 5.231) 5.233 0.985 ( -3.452 0.000 -0.840) 3.553 0.985 ( -3.452 0.000 0.840) 3.553 1.055 ( -4.581 0.000 -0.035) 4.581 1.055 ( -4.581 0.000 0.035) 4.581 1.105 ( 3.018 0.000 -2.360) 3.831 1.105 ( 3.018 0.000 2.360) 3.831 1.127 ( 1.053 0.000 -2.000) 2.261 1.127 ( 1.053 0.000 2.000) 2.261 1.142 ( 0.327 0.000 -3.156) 3.173 1.142 ( 0.327 0.000 3.156) 3.173 1.178 ( -3.470 0.000 -2.729) 4.415 1.178 ( -3.470 0.000 2.729) 4.415 1.223 ( -1.217 0.000 -2.186) 2.502 1.223 ( -1.217 0.000 2.186) 2.502 1.251 ( -2.978 0.000 -3.016) 4.239 1.251 ( -2.978 0.000 3.016) 4.239 1.410 ( 5.816 0.000 -3.472) 6.773 1.410 ( 5.816 0.000 3.472) 6.773 1.493 ( 5.972 0.000 -6.712) 8.984 1.493 ( 5.972 0.000 6.712) 8.984 1.561 ( -6.277 0.000 -4.808) 7.907 1.561 ( -6.277 0.000 4.808) 7.907 1.671 ( -8.962 0.000 -4.670) 10.106 1.671 ( -8.962 0.000 4.670) 10.106 1.840 ( 10.168 0.000 -8.644) 13.345 1.840 ( 10.168 0.000 8.644) 13.345 1.961 ( -1.814 0.000 -5.555) 5.844 1.961 ( -1.814 0.000 5.555) 5.844 2.025 ( 5.781 0.000 -6.174) 8.458 2.025 ( 5.781 0.000 6.174) 8.458 2.158 ( 0.097 0.000 -1.399) 1.402 2.158 ( 0.096 0.000 1.399) 1.402 2.158 ( -1.769 0.000 -1.450) 2.287 2.158 ( -1.769 0.000 1.450) 2.287 2.184 ( -1.593 0.000 -0.050) 1.594 2.184 ( -1.593 0.000 0.050) 1.594 2.225 ( -1.820 0.000 -0.438) 1.871 2.225 ( -1.820 0.000 0.438) 1.871 2.239 ( -4.231 0.000 -0.199) 4.236 2.239 ( -4.231 0.000 0.199) 4.236 2.550 ( 6.508 0.000 -5.142) 8.295 2.550 ( 6.508 0.000 5.142) 8.295 2.692 ( -5.396 0.000 -6.122) 8.161 2.692 ( -5.396 0.000 6.122) 8.161 2.745 ( 5.202 0.000 -5.525) 7.589 2.745 ( 5.202 0.000 5.525) 7.589 2.791 ( 8.097 0.000 -5.900) 10.019 2.791 ( 8.097 0.000 5.900) 10.019 2.844 ( -2.602 0.000 -3.610) 4.450 2.844 ( -2.602 0.000 3.610) 4.450 2.912 ( -3.196 0.000 -4.080) 5.183 2.912 ( -3.196 0.000 4.080) 5.183 3.596 ( 0.617 0.000 -0.707) 0.938 3.596 ( 0.617 0.000 0.707) 0.938 3.610 ( -0.449 0.000 -0.545) 0.706 3.610 ( -0.449 0.000 0.545) 0.706 3.676 ( 1.488 0.000 -1.023) 1.806 3.676 ( 1.488 0.000 1.023) 1.806 3.723 ( -3.062 0.000 -1.244) 3.305 3.723 ( -3.062 0.000 1.244) 3.305 3.819 ( 2.234 0.000 -1.363) 2.617 3.819 ( 2.234 0.000 1.363) 2.617 3.859 ( -1.771 0.000 -1.207) 2.144 3.859 ( -1.771 0.000 1.207) 2.144 4.659 ( 0.123 0.000 -1.930) 1.934 4.659 ( 0.123 0.000 1.930) 1.934 4.676 ( -1.531 0.000 -1.945) 2.475 4.676 ( -1.531 0.000 1.945) 2.475 4.764 ( 4.086 0.000 -0.335) 4.100 4.764 ( 4.086 0.000 0.335) 4.100 4.781 ( 4.054 0.000 -1.887) 4.472 4.781 ( 4.054 0.000 1.887) 4.472 4.872 ( -2.697 0.000 -0.858) 2.830 4.872 ( -2.697 0.000 0.858) 2.830 4.927 ( -5.888 0.000 -3.106) 6.657 4.927 ( -5.888 0.000 3.106) 6.657 5.139 ( 4.097 0.000 -5.262) 6.669 5.139 ( 4.097 0.000 5.262) 6.669 5.222 ( -3.772 0.000 -4.183) 5.633 5.222 ( -3.772 0.000 4.183) 5.633 5.387 ( 1.059 0.000 -1.042) 1.486 5.387 ( 1.059 0.000 1.042) 1.486 5.428 ( -2.142 0.000 -1.813) 2.806 5.428 ( -2.142 0.000 1.813) 2.806 5.559 ( -3.178 0.000 -0.405) 3.204 5.559 ( -3.178 0.000 0.405) 3.204 5.584 ( -5.061 0.000 -2.536) 5.660 5.584 ( -5.061 0.000 2.536) 5.660 ======================= Grid point 77 (29/32) ======================= q-point: ( 0.00 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.600 ( 0.000 -1.780 -2.267) 2.883 0.600 ( 0.000 1.780 -2.267) 2.883 0.600 ( 0.000 -1.780 2.267) 2.883 0.600 ( 0.000 1.780 2.267) 2.883 0.657 ( 0.000 -0.077 -1.491) 1.493 0.657 ( 0.000 0.077 -1.491) 1.493 0.657 ( 0.000 -0.077 1.491) 1.493 0.657 ( 0.000 0.077 1.491) 1.493 0.759 ( 0.000 -1.267 -4.414) 4.592 0.759 ( 0.000 1.267 -4.414) 4.592 0.759 ( 0.000 -1.267 4.414) 4.592 0.759 ( 0.000 1.267 4.414) 4.592 0.882 ( 0.000 -6.042 -2.686) 6.613 0.882 ( 0.000 -6.042 2.686) 6.613 0.882 ( 0.000 6.042 -2.686) 6.613 0.882 ( 0.000 6.042 2.686) 6.613 1.016 ( 0.000 -1.023 -2.820) 3.000 1.016 ( 0.000 1.023 -2.820) 3.000 1.016 ( 0.000 -1.023 2.820) 3.000 1.016 ( 0.000 1.023 2.820) 3.000 1.039 ( 0.000 -1.749 -8.104) 8.290 1.039 ( 0.000 1.749 -8.104) 8.290 1.039 ( 0.000 -1.749 8.104) 8.290 1.039 ( 0.000 1.749 8.104) 8.290 1.168 ( 0.000 -1.871 -0.829) 2.046 1.168 ( 0.000 -1.871 0.829) 2.046 1.168 ( 0.000 1.871 -0.829) 2.046 1.168 ( 0.000 1.871 0.829) 2.046 1.236 ( 0.000 -0.779 -3.533) 3.618 1.236 ( 0.000 0.779 -3.533) 3.618 1.236 ( 0.000 -0.779 3.533) 3.618 1.236 ( 0.000 0.779 3.533) 3.618 1.278 ( 0.000 -2.607 -0.875) 2.750 1.278 ( 0.000 -2.607 0.875) 2.750 1.278 ( 0.000 2.607 -0.875) 2.750 1.278 ( 0.000 2.607 0.875) 2.750 1.463 ( 0.000 -4.017 -2.767) 4.878 1.463 ( 0.000 4.017 -2.767) 4.878 1.463 ( 0.000 -4.017 2.767) 4.878 1.463 ( 0.000 4.017 2.767) 4.878 1.731 ( 0.000 -5.798 -7.844) 9.754 1.731 ( 0.000 5.798 -7.844) 9.754 1.731 ( 0.000 -5.798 7.844) 9.754 1.731 ( 0.000 5.798 7.844) 9.754 1.813 ( 0.000 -5.337 -9.906) 11.252 1.813 ( 0.000 5.337 -9.906) 11.252 1.813 ( 0.000 -5.337 9.906) 11.252 1.813 ( 0.000 5.337 9.906) 11.252 1.983 ( 0.000 -0.420 -1.386) 1.448 1.983 ( 0.000 0.420 -1.386) 1.448 1.983 ( 0.000 -0.420 1.386) 1.448 1.983 ( 0.000 0.420 1.386) 1.448 2.193 ( 0.000 -6.883 -2.799) 7.430 2.193 ( 0.000 -6.883 2.799) 7.430 2.193 ( 0.000 6.883 -2.799) 7.430 2.193 ( 0.000 6.883 2.799) 7.430 2.231 ( 0.000 -3.839 -4.208) 5.696 2.231 ( 0.000 3.839 -4.208) 5.696 2.231 ( 0.000 -3.839 4.208) 5.696 2.231 ( 0.000 3.839 4.208) 5.696 2.543 ( 0.000 -0.012 -4.774) 4.774 2.543 ( 0.000 0.012 -4.774) 4.774 2.543 ( 0.000 -0.012 4.774) 4.774 2.543 ( 0.000 0.012 4.774) 4.774 2.653 ( 0.000 -0.024 -3.988) 3.988 2.653 ( 0.000 0.024 -3.988) 3.988 2.653 ( 0.000 -0.024 3.988) 3.988 2.653 ( 0.000 0.024 3.988) 3.988 2.869 ( 0.000 -8.176 -6.223) 10.274 2.869 ( 0.000 8.176 -6.223) 10.274 2.869 ( 0.000 -8.176 6.223) 10.274 2.869 ( 0.000 8.176 6.223) 10.274 3.566 ( 0.000 -0.473 -0.554) 0.728 3.566 ( 0.000 0.473 -0.554) 0.728 3.566 ( 0.000 -0.473 0.554) 0.728 3.566 ( 0.000 0.473 0.554) 0.728 3.677 ( 0.000 -0.497 -2.228) 2.283 3.677 ( 0.000 0.497 -2.228) 2.283 3.677 ( 0.000 -0.497 2.228) 2.283 3.677 ( 0.000 0.497 2.228) 2.283 3.931 ( 0.000 -1.751 -1.817) 2.523 3.931 ( 0.000 1.751 -1.817) 2.523 3.931 ( 0.000 -1.751 1.817) 2.523 3.931 ( 0.000 1.751 1.817) 2.523 4.631 ( 0.000 -4.027 -2.454) 4.716 4.631 ( 0.000 -4.027 2.454) 4.716 4.631 ( 0.000 4.027 -2.454) 4.716 4.631 ( 0.000 4.027 2.454) 4.716 4.712 ( 0.000 -0.460 -0.640) 0.788 4.712 ( 0.000 0.460 -0.640) 0.788 4.712 ( 0.000 -0.460 0.640) 0.788 4.712 ( 0.000 0.460 0.640) 0.788 4.900 ( 0.000 -3.639 -5.111) 6.274 4.900 ( 0.000 3.639 -5.111) 6.274 4.900 ( 0.000 -3.639 5.111) 6.274 4.900 ( 0.000 3.639 5.111) 6.274 5.298 ( 0.000 -0.523 -5.655) 5.679 5.298 ( 0.000 0.523 -5.655) 5.679 5.298 ( 0.000 -0.523 5.655) 5.679 5.298 ( 0.000 0.523 5.655) 5.679 5.521 ( 0.000 -0.518 -2.506) 2.559 5.521 ( 0.000 0.518 -2.506) 2.559 5.521 ( 0.000 -0.518 2.506) 2.559 5.521 ( 0.000 0.518 2.506) 2.559 5.951 ( 0.000 -0.477 -2.434) 2.480 5.951 ( 0.000 0.477 -2.434) 2.480 5.951 ( 0.000 -0.477 2.434) 2.480 5.951 ( 0.000 0.477 2.434) 2.480 ======================= Grid point 81 (30/32) ======================= q-point: ( 0.14 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.548 ( -1.089 0.000 -1.453) 1.816 0.548 ( -1.089 0.000 1.453) 1.816 0.638 ( 0.060 0.000 -0.240) 0.247 0.638 ( 0.060 -0.000 0.240) 0.247 0.642 ( 0.517 0.000 -0.648) 0.829 0.642 ( 0.517 0.000 0.648) 0.829 0.705 ( 4.220 0.000 -2.759) 5.042 0.705 ( 4.220 0.000 2.759) 5.042 0.778 ( 1.026 0.000 -6.112) 6.198 0.778 ( 1.026 0.000 6.112) 6.198 0.806 ( 3.026 0.000 -2.199) 3.741 0.806 ( 3.026 0.000 2.199) 3.741 0.869 ( -0.933 0.000 -1.997) 2.204 0.869 ( -0.933 -0.000 1.997) 2.204 0.887 ( 0.442 0.000 -2.916) 2.950 0.887 ( 0.442 0.000 2.916) 2.950 0.973 ( -2.650 0.000 -6.566) 7.081 0.973 ( -2.650 -0.000 6.566) 7.081 0.985 ( -1.119 0.000 -1.138) 1.595 0.985 ( -1.119 0.000 1.138) 1.595 1.045 ( 0.703 0.000 -2.115) 2.229 1.045 ( 0.703 -0.000 2.115) 2.229 1.081 ( 0.539 0.000 -3.629) 3.669 1.081 ( 0.539 0.000 3.629) 3.669 1.122 ( -2.678 0.000 -2.154) 3.437 1.122 ( -2.678 0.000 2.154) 3.437 1.159 ( -0.260 0.000 -2.472) 2.485 1.159 ( -0.260 0.000 2.472) 2.485 1.219 ( -1.916 0.000 -1.053) 2.186 1.219 ( -1.916 0.000 1.053) 2.186 1.261 ( 1.325 0.000 -1.143) 1.750 1.261 ( 1.325 0.000 1.143) 1.750 1.321 ( 4.351 -0.000 -3.476) 5.569 1.321 ( 4.351 0.000 3.476) 5.569 1.333 ( 3.522 -0.000 -2.932) 4.583 1.333 ( 3.522 -0.000 2.932) 4.583 1.379 ( -5.699 -0.000 -6.096) 8.345 1.379 ( -5.699 0.000 6.096) 8.345 1.390 ( -5.249 -0.000 -4.930) 7.201 1.390 ( -5.249 -0.000 4.930) 7.201 1.672 ( -8.969 0.000 -11.024) 14.212 1.672 ( -8.969 -0.000 11.024) 14.212 1.720 ( -2.230 -0.000 -4.152) 4.713 1.720 ( -2.230 0.000 4.152) 4.713 1.846 ( 7.650 -0.000 -7.484) 10.702 1.846 ( 7.650 0.000 7.484) 10.702 1.884 ( 3.413 0.000 -6.278) 7.146 1.884 ( 3.413 -0.000 6.278) 7.146 1.974 ( -0.568 0.000 -1.288) 1.407 1.974 ( -0.568 0.000 1.288) 1.407 1.981 ( 0.566 0.000 -3.853) 3.895 1.981 ( 0.566 -0.000 3.853) 3.895 2.170 ( 0.187 0.000 -3.291) 3.297 2.170 ( 0.187 -0.000 3.291) 3.297 2.217 ( -0.831 0.000 -7.744) 7.788 2.217 ( -0.831 -0.000 7.744) 7.788 2.266 ( 2.193 0.000 -6.392) 6.758 2.266 ( 2.193 0.000 6.392) 6.758 2.268 ( 3.415 -0.000 -5.475) 6.453 2.268 ( 3.415 0.000 5.475) 6.453 2.509 ( 4.343 0.000 -3.878) 5.823 2.509 ( 4.343 -0.000 3.878) 5.823 2.580 ( -4.307 -0.000 -3.511) 5.557 2.580 ( -4.307 0.000 3.511) 5.557 2.586 ( -4.355 0.000 -3.676) 5.699 2.586 ( -4.355 -0.000 3.676) 5.699 2.738 ( 7.558 -0.000 -5.912) 9.595 2.738 ( 7.558 0.000 5.912) 9.595 2.858 ( 0.463 0.000 -4.486) 4.510 2.858 ( 0.463 0.000 4.486) 4.510 2.889 ( -0.030 -0.000 -3.369) 3.369 2.889 ( -0.030 0.000 3.369) 3.369 3.578 ( 1.541 0.000 -1.057) 1.868 3.578 ( 1.541 -0.000 1.057) 1.868 3.599 ( 2.127 0.000 -0.682) 2.233 3.599 ( 2.127 0.000 0.682) 2.233 3.639 ( -1.782 0.000 -1.624) 2.411 3.639 ( -1.782 0.000 1.624) 2.411 3.709 ( 1.593 0.000 -2.379) 2.863 3.709 ( 1.593 0.000 2.379) 2.863 3.887 ( -3.145 0.000 -1.868) 3.658 3.887 ( -3.145 0.000 1.868) 3.658 3.930 ( -1.172 -0.000 -1.544) 1.939 3.930 ( -1.172 0.000 1.544) 1.939 4.637 ( 1.115 0.000 -1.776) 2.097 4.637 ( 1.115 0.000 1.776) 2.097 4.648 ( 1.365 -0.000 -1.775) 2.240 4.648 ( 1.365 -0.000 1.775) 2.240 4.696 ( -0.391 0.000 -1.698) 1.743 4.696 ( -0.391 0.000 1.698) 1.743 4.733 ( 0.230 0.000 -0.639) 0.679 4.733 ( 0.230 0.000 0.639) 0.679 4.913 ( 2.297 -0.000 -6.316) 6.720 4.913 ( 2.297 0.000 6.316) 6.720 4.921 ( 1.012 0.000 -3.444) 3.589 4.921 ( 1.012 0.000 3.444) 3.589 5.226 ( -4.873 0.000 -5.357) 7.242 5.226 ( -4.873 0.000 5.357) 7.242 5.312 ( -0.670 0.000 -3.568) 3.630 5.312 ( -0.670 0.000 3.568) 3.630 5.476 ( -3.211 -0.000 -2.690) 4.189 5.476 ( -3.211 0.000 2.690) 4.189 5.514 ( -1.614 0.000 -2.512) 2.986 5.514 ( -1.614 0.000 2.512) 2.986 5.863 ( -7.459 0.000 -2.433) 7.846 5.863 ( -7.459 0.000 2.433) 7.846 5.889 ( -6.467 0.000 -2.454) 6.917 5.889 ( -6.467 0.000 2.454) 6.917 ======================= Grid point 85 (31/32) ======================= q-point: ( 0.29 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.555 ( 1.874 0.000 -1.210) 2.231 0.555 ( 1.874 0.000 1.210) 2.231 0.663 ( 1.706 0.000 -1.270) 2.127 0.663 ( 1.706 0.000 1.270) 2.127 0.678 ( 3.219 -0.000 -0.946) 3.355 0.678 ( 3.219 -0.000 0.946) 3.355 0.780 ( 0.344 0.000 -1.514) 1.553 0.780 ( 0.344 0.000 1.514) 1.553 0.792 ( 0.903 -0.000 -4.933) 5.015 0.792 ( 0.903 -0.000 4.933) 5.015 0.809 ( 1.044 0.000 -4.167) 4.296 0.809 ( 1.044 0.000 4.167) 4.296 0.880 ( -1.256 -0.000 -2.122) 2.466 0.880 ( -1.256 0.000 2.122) 2.466 0.883 ( -0.170 -0.000 -2.492) 2.498 0.883 ( -0.170 0.000 2.492) 2.498 0.949 ( 0.443 0.000 -0.672) 0.805 0.949 ( 0.443 0.000 0.672) 0.805 0.968 ( -0.930 0.000 -2.518) 2.685 0.968 ( -0.930 0.000 2.518) 2.685 1.037 ( -0.896 0.000 -3.343) 3.461 1.037 ( -0.896 0.000 3.343) 3.461 1.078 ( 0.132 0.000 -1.529) 1.535 1.078 ( 0.132 0.000 1.529) 1.535 1.098 ( 0.610 0.000 -3.121) 3.180 1.098 ( 0.610 -0.000 3.121) 3.180 1.149 ( -4.490 -0.000 -3.549) 5.723 1.149 ( -4.490 0.000 3.549) 5.723 1.153 ( -1.779 0.000 -2.041) 2.708 1.153 ( -1.779 0.000 2.041) 2.708 1.259 ( -4.890 0.000 -3.089) 5.784 1.259 ( -4.890 0.000 3.089) 5.784 1.263 ( -3.824 -0.000 -2.643) 4.648 1.263 ( -3.824 -0.000 2.643) 4.648 1.292 ( 1.544 0.000 -2.883) 3.271 1.292 ( 1.544 0.000 2.883) 3.271 1.423 ( -0.745 0.000 -1.954) 2.091 1.423 ( -0.745 0.000 1.954) 2.091 1.472 ( 8.917 0.000 -8.506) 12.324 1.472 ( 8.917 0.000 8.506) 12.324 1.516 ( -1.051 -0.000 -5.926) 6.018 1.516 ( -1.051 -0.000 5.926) 6.018 1.608 ( -7.788 -0.000 -4.114) 8.807 1.608 ( -7.788 0.000 4.114) 8.807 1.908 ( -1.283 0.000 -4.437) 4.619 1.908 ( -1.283 0.000 4.437) 4.619 1.955 ( -1.406 0.000 -2.901) 3.224 1.955 ( -1.406 -0.000 2.901) 3.224 1.996 ( 6.223 -0.000 -7.865) 10.029 1.996 ( 6.223 0.000 7.865) 10.029 2.043 ( 4.641 0.000 -5.521) 7.212 2.043 ( 4.641 -0.000 5.521) 7.212 2.181 ( 0.506 0.000 -4.389) 4.418 2.181 ( 0.506 -0.000 4.389) 4.418 2.189 ( -0.870 0.000 -7.475) 7.525 2.189 ( -0.870 -0.000 7.475) 7.525 2.296 ( -1.510 0.000 -3.574) 3.880 2.296 ( -1.510 0.000 3.574) 3.880 2.323 ( -0.779 0.000 -3.957) 4.033 2.323 ( -0.779 0.000 3.957) 4.033 2.498 ( -0.334 0.000 -1.396) 1.435 2.498 ( -0.334 -0.000 1.396) 1.435 2.517 ( 1.529 0.000 -2.999) 3.367 2.517 ( 1.529 -0.000 2.999) 3.367 2.672 ( 9.091 0.000 -6.289) 11.054 2.672 ( 9.091 0.000 6.289) 11.054 2.832 ( -0.361 -0.000 -1.241) 1.292 2.832 ( -0.361 0.000 1.241) 1.292 2.857 ( -3.211 0.000 -3.662) 4.871 2.857 ( -3.211 0.000 3.662) 4.871 2.898 ( 4.001 0.000 -3.483) 5.305 2.898 ( 4.001 0.000 3.483) 5.305 3.602 ( -1.053 0.000 -0.568) 1.197 3.602 ( -1.053 0.000 0.568) 1.197 3.607 ( 0.940 0.000 -0.682) 1.161 3.607 ( 0.940 0.000 0.682) 1.161 3.646 ( 1.708 0.000 -0.605) 1.812 3.646 ( 1.708 0.000 0.605) 1.812 3.745 ( 1.700 0.000 -2.854) 3.323 3.745 ( 1.700 0.000 2.854) 3.323 3.817 ( -3.229 0.000 -1.829) 3.710 3.817 ( -3.229 0.000 1.829) 3.710 3.895 ( -1.946 -0.000 -1.266) 2.322 3.895 ( -1.946 0.000 1.266) 2.322 4.670 ( 1.593 0.000 -0.775) 1.771 4.670 ( 1.593 -0.000 0.775) 1.771 4.676 ( 0.142 0.000 -1.310) 1.317 4.676 ( 0.142 0.000 1.310) 1.317 4.702 ( 2.305 0.000 -0.643) 2.393 4.702 ( 2.305 0.000 0.643) 2.393 4.724 ( -0.197 -0.000 -0.342) 0.394 4.724 ( -0.197 0.000 0.342) 0.394 4.924 ( -1.042 0.000 -2.726) 2.918 4.924 ( -1.042 0.000 2.726) 2.918 4.974 ( 2.265 0.000 -5.576) 6.019 4.974 ( 2.265 0.000 5.576) 6.019 5.122 ( -4.191 0.000 -3.387) 5.389 5.122 ( -4.191 0.000 3.387) 5.389 5.280 ( -2.371 0.000 -2.175) 3.217 5.280 ( -2.371 0.000 2.175) 3.217 5.411 ( -2.657 -0.000 -3.111) 4.091 5.411 ( -2.657 0.000 3.111) 4.091 5.470 ( -2.330 0.000 -1.940) 3.032 5.470 ( -2.330 0.000 1.940) 3.032 5.690 ( -8.689 0.000 -2.269) 8.980 5.690 ( -8.689 0.000 2.269) 8.980 5.727 ( -8.654 0.000 -3.472) 9.324 5.727 ( -8.654 0.000 3.472) 9.324 ======================= Grid point 89 (32/32) ======================= q-point: ( 0.43 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.619 ( 4.164 0.000 -1.263) 4.351 0.619 ( 4.164 0.000 1.263) 4.351 0.699 ( -1.354 0.000 -0.663) 1.507 0.699 ( -1.354 0.000 0.663) 1.507 0.726 ( -0.110 -0.000 -2.241) 2.244 0.726 ( -0.110 -0.000 2.241) 2.244 0.734 ( 2.096 -0.000 -2.146) 3.000 0.734 ( 2.096 0.000 2.146) 3.000 0.804 ( -1.422 0.000 -1.817) 2.307 0.804 ( -1.422 0.000 1.817) 2.307 0.822 ( -3.170 0.000 -2.405) 3.979 0.822 ( -3.170 -0.000 2.405) 3.979 0.871 ( 2.546 0.000 -4.299) 4.997 0.871 ( 2.546 -0.000 4.299) 4.997 0.903 ( 3.970 0.000 -3.233) 5.120 0.903 ( 3.970 0.000 3.233) 5.120 0.946 ( -1.414 0.000 -3.729) 3.988 0.946 ( -1.414 0.000 3.729) 3.988 0.953 ( -0.401 -0.000 -1.204) 1.270 0.953 ( -0.401 0.000 1.204) 1.270 0.996 ( -2.431 -0.000 -1.911) 3.092 0.996 ( -2.431 0.000 1.911) 3.092 1.054 ( -6.254 0.000 -0.913) 6.321 1.054 ( -6.254 0.000 0.913) 6.321 1.104 ( 1.925 0.000 -2.671) 3.293 1.104 ( 1.925 0.000 2.671) 3.293 1.116 ( 1.623 0.000 -2.381) 2.882 1.116 ( 1.623 0.000 2.381) 2.882 1.154 ( 4.051 0.000 -6.531) 7.686 1.154 ( 4.051 0.000 6.531) 7.686 1.205 ( -1.537 -0.000 -2.141) 2.635 1.205 ( -1.537 -0.000 2.141) 2.635 1.206 ( -1.740 0.000 -1.495) 2.294 1.206 ( -1.740 0.000 1.495) 2.294 1.272 ( -6.072 -0.000 -5.984) 8.526 1.272 ( -6.072 0.000 5.984) 8.526 1.361 ( 2.307 0.000 -7.888) 8.219 1.361 ( 2.307 0.000 7.888) 8.219 1.455 ( -6.552 0.000 -5.384) 8.481 1.455 ( -6.552 0.000 5.384) 8.481 1.649 ( 8.634 -0.000 -7.299) 11.306 1.649 ( 8.634 0.000 7.299) 11.306 1.667 ( 9.243 -0.000 -6.623) 11.371 1.667 ( 9.243 -0.000 6.623) 11.371 1.841 ( -5.067 0.000 -5.637) 7.579 1.841 ( -5.067 0.000 5.637) 7.579 1.878 ( -6.361 0.000 -6.451) 9.059 1.878 ( -6.361 -0.000 6.451) 9.059 2.098 ( 3.907 -0.000 -6.068) 7.217 2.098 ( 3.907 -0.000 6.068) 7.217 2.121 ( 2.653 0.000 -0.105) 2.655 2.121 ( 2.653 0.000 0.105) 2.655 2.177 ( -1.193 -0.000 -4.245) 4.409 2.177 ( -1.193 0.000 4.245) 4.409 2.180 ( -0.893 -0.000 -3.038) 3.167 2.180 ( -0.893 0.000 3.038) 3.167 2.225 ( -2.538 0.000 -0.442) 2.576 2.225 ( -2.538 0.000 0.442) 2.576 2.241 ( -3.762 0.000 -0.830) 3.852 2.241 ( -3.762 0.000 0.830) 3.852 2.602 ( 7.715 -0.000 -5.676) 9.578 2.602 ( 7.715 0.000 5.676) 9.578 2.627 ( 7.233 0.000 -6.288) 9.585 2.627 ( 7.233 -0.000 6.288) 9.585 2.759 ( -6.031 0.000 -5.047) 7.864 2.759 ( -6.031 -0.000 5.047) 7.864 2.770 ( -5.216 0.000 -4.905) 7.160 2.770 ( -5.216 0.000 4.905) 7.160 2.843 ( 6.926 -0.000 -5.792) 9.028 2.843 ( 6.926 0.000 5.792) 9.028 2.932 ( -1.393 0.000 -5.630) 5.800 2.932 ( -1.393 -0.000 5.630) 5.800 3.597 ( 0.532 0.000 -1.194) 1.308 3.597 ( 0.532 0.000 1.194) 1.308 3.610 ( -0.485 0.000 -0.713) 0.862 3.610 ( -0.485 0.000 0.713) 0.862 3.676 ( 1.567 0.000 -1.254) 2.007 3.676 ( 1.567 0.000 1.254) 2.007 3.722 ( -2.967 -0.000 -1.605) 3.373 3.722 ( -2.967 0.000 1.605) 3.373 3.817 ( 2.202 0.000 -1.329) 2.572 3.817 ( 2.202 0.000 1.329) 2.572 3.858 ( -1.839 0.000 -1.386) 2.303 3.858 ( -1.839 0.000 1.386) 2.303 4.666 ( -0.490 -0.000 -2.413) 2.463 4.666 ( -0.490 0.000 2.413) 2.463 4.669 ( -0.798 0.000 -2.457) 2.583 4.669 ( -0.798 -0.000 2.457) 2.583 4.769 ( 3.802 0.000 -0.920) 3.912 4.769 ( 3.802 0.000 0.920) 3.912 4.779 ( 4.352 0.000 -1.911) 4.753 4.779 ( 4.352 0.000 1.911) 4.753 4.878 ( -2.959 0.000 -2.171) 3.670 4.878 ( -2.959 0.000 2.171) 3.670 4.920 ( -5.785 0.000 -2.612) 6.347 4.920 ( -5.785 0.000 2.612) 6.347 5.138 ( 4.100 0.000 -5.203) 6.624 5.138 ( 4.100 0.000 5.203) 6.624 5.220 ( -3.640 0.000 -4.141) 5.513 5.220 ( -3.640 0.000 4.141) 5.513 5.390 ( 0.782 -0.000 -1.520) 1.709 5.390 ( 0.782 0.000 1.520) 1.709 5.428 ( -2.141 0.000 -0.719) 2.258 5.428 ( -2.141 0.000 0.719) 2.258 5.560 ( -3.175 0.000 -0.560) 3.224 5.560 ( -3.175 0.000 0.560) 3.224 5.583 ( -4.902 0.000 -3.162) 5.833 5.583 ( -4.902 0.000 3.162) 5.833 =================== 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 3/9072 10.0 4.276 1.551 3.364 0.000 0.000 -0.000 3/9072 20.0 1.773 0.477 1.478 0.000 0.000 -0.000 3/9072 30.0 1.283 0.309 1.100 0.000 0.000 -0.000 3/9072 40.0 1.044 0.237 0.904 0.000 0.000 -0.000 3/9072 50.0 0.884 0.194 0.769 0.000 0.000 -0.000 3/9072 60.0 0.766 0.165 0.667 0.000 0.000 -0.000 3/9072 70.0 0.675 0.143 0.588 0.000 0.000 -0.000 3/9072 80.0 0.603 0.126 0.525 0.000 0.000 -0.000 3/9072 90.0 0.544 0.113 0.474 0.000 0.000 -0.000 3/9072 100.0 0.496 0.102 0.432 0.000 0.000 -0.000 3/9072 110.0 0.455 0.094 0.396 0.000 0.000 -0.000 3/9072 120.0 0.420 0.086 0.366 0.000 0.000 -0.000 3/9072 130.0 0.391 0.080 0.340 0.000 0.000 -0.000 3/9072 140.0 0.365 0.074 0.317 0.000 0.000 -0.000 3/9072 150.0 0.342 0.069 0.298 0.000 0.000 -0.000 3/9072 160.0 0.322 0.065 0.280 0.000 0.000 -0.000 3/9072 170.0 0.304 0.061 0.264 0.000 0.000 -0.000 3/9072 180.0 0.288 0.058 0.250 0.000 0.000 -0.000 3/9072 190.0 0.273 0.055 0.238 0.000 0.000 -0.000 3/9072 200.0 0.260 0.052 0.226 0.000 0.000 -0.000 3/9072 210.0 0.248 0.050 0.216 0.000 0.000 -0.000 3/9072 220.0 0.237 0.048 0.206 0.000 0.000 -0.000 3/9072 230.0 0.227 0.046 0.198 0.000 0.000 -0.000 3/9072 240.0 0.218 0.044 0.190 0.000 0.000 -0.000 3/9072 250.0 0.210 0.042 0.182 0.000 0.000 -0.000 3/9072 260.0 0.202 0.040 0.175 0.000 0.000 -0.000 3/9072 270.0 0.194 0.039 0.169 0.000 0.000 -0.000 3/9072 280.0 0.188 0.038 0.163 0.000 0.000 -0.000 3/9072 290.0 0.181 0.036 0.158 0.000 0.000 -0.000 3/9072 300.0 0.175 0.035 0.153 0.000 0.000 -0.000 3/9072 310.0 0.170 0.034 0.148 0.000 0.000 -0.000 3/9072 320.0 0.165 0.033 0.143 0.000 0.000 -0.000 3/9072 330.0 0.160 0.032 0.139 0.000 0.000 -0.000 3/9072 340.0 0.155 0.031 0.135 0.000 0.000 -0.000 3/9072 350.0 0.151 0.030 0.131 0.000 0.000 -0.000 3/9072 360.0 0.147 0.029 0.127 0.000 0.000 -0.000 3/9072 370.0 0.143 0.029 0.124 0.000 0.000 -0.000 3/9072 380.0 0.139 0.028 0.121 0.000 0.000 -0.000 3/9072 390.0 0.136 0.027 0.118 0.000 0.000 -0.000 3/9072 400.0 0.132 0.026 0.115 0.000 0.000 -0.000 3/9072 410.0 0.129 0.026 0.112 0.000 0.000 -0.000 3/9072 420.0 0.126 0.025 0.109 0.000 0.000 -0.000 3/9072 430.0 0.123 0.025 0.107 0.000 0.000 -0.000 3/9072 440.0 0.120 0.024 0.105 0.000 0.000 -0.000 3/9072 450.0 0.118 0.023 0.102 0.000 0.000 -0.000 3/9072 460.0 0.115 0.023 0.100 0.000 0.000 -0.000 3/9072 470.0 0.113 0.022 0.098 0.000 0.000 -0.000 3/9072 480.0 0.110 0.022 0.096 0.000 0.000 -0.000 3/9072 490.0 0.108 0.022 0.094 0.000 0.000 -0.000 3/9072 500.0 0.106 0.021 0.092 0.000 0.000 -0.000 3/9072 510.0 0.104 0.021 0.090 0.000 0.000 -0.000 3/9072 520.0 0.102 0.020 0.089 0.000 0.000 -0.000 3/9072 530.0 0.100 0.020 0.087 0.000 0.000 -0.000 3/9072 540.0 0.098 0.020 0.085 0.000 0.000 -0.000 3/9072 550.0 0.096 0.019 0.084 0.000 0.000 -0.000 3/9072 560.0 0.095 0.019 0.082 0.000 0.000 -0.000 3/9072 570.0 0.093 0.019 0.081 0.000 0.000 -0.000 3/9072 580.0 0.091 0.018 0.080 0.000 0.000 -0.000 3/9072 590.0 0.090 0.018 0.078 0.000 0.000 -0.000 3/9072 600.0 0.088 0.018 0.077 0.000 0.000 -0.000 3/9072 610.0 0.087 0.017 0.076 0.000 0.000 -0.000 3/9072 620.0 0.086 0.017 0.074 0.000 0.000 -0.000 3/9072 630.0 0.084 0.017 0.073 0.000 0.000 -0.000 3/9072 640.0 0.083 0.017 0.072 0.000 0.000 -0.000 3/9072 650.0 0.082 0.016 0.071 0.000 0.000 -0.000 3/9072 660.0 0.080 0.016 0.070 0.000 0.000 -0.000 3/9072 670.0 0.079 0.016 0.069 0.000 0.000 -0.000 3/9072 680.0 0.078 0.016 0.068 0.000 0.000 -0.000 3/9072 690.0 0.077 0.015 0.067 0.000 0.000 -0.000 3/9072 700.0 0.076 0.015 0.066 0.000 0.000 -0.000 3/9072 710.0 0.075 0.015 0.065 0.000 0.000 -0.000 3/9072 720.0 0.074 0.015 0.064 0.000 0.000 -0.000 3/9072 730.0 0.073 0.014 0.063 0.000 0.000 -0.000 3/9072 740.0 0.072 0.014 0.062 0.000 0.000 -0.000 3/9072 750.0 0.071 0.014 0.062 0.000 0.000 -0.000 3/9072 760.0 0.070 0.014 0.061 0.000 0.000 -0.000 3/9072 770.0 0.069 0.014 0.060 0.000 0.000 -0.000 3/9072 780.0 0.068 0.014 0.059 0.000 0.000 -0.000 3/9072 790.0 0.067 0.013 0.058 0.000 0.000 -0.000 3/9072 800.0 0.066 0.013 0.058 0.000 0.000 -0.000 3/9072 810.0 0.066 0.013 0.057 0.000 0.000 -0.000 3/9072 820.0 0.065 0.013 0.056 0.000 0.000 -0.000 3/9072 830.0 0.064 0.013 0.056 0.000 0.000 -0.000 3/9072 840.0 0.063 0.013 0.055 0.000 0.000 -0.000 3/9072 850.0 0.063 0.012 0.054 0.000 0.000 -0.000 3/9072 860.0 0.062 0.012 0.054 0.000 0.000 -0.000 3/9072 870.0 0.061 0.012 0.053 0.000 0.000 -0.000 3/9072 880.0 0.060 0.012 0.053 0.000 0.000 -0.000 3/9072 890.0 0.060 0.012 0.052 0.000 0.000 -0.000 3/9072 900.0 0.059 0.012 0.051 0.000 0.000 -0.000 3/9072 910.0 0.058 0.012 0.051 0.000 0.000 -0.000 3/9072 920.0 0.058 0.011 0.050 0.000 0.000 -0.000 3/9072 930.0 0.057 0.011 0.050 0.000 0.000 -0.000 3/9072 940.0 0.057 0.011 0.049 0.000 0.000 -0.000 3/9072 950.0 0.056 0.011 0.049 0.000 0.000 -0.000 3/9072 960.0 0.055 0.011 0.048 0.000 0.000 -0.000 3/9072 970.0 0.055 0.011 0.048 0.000 0.000 -0.000 3/9072 980.0 0.054 0.011 0.047 0.000 0.000 -0.000 3/9072 990.0 0.054 0.011 0.047 0.000 0.000 -0.000 3/9072 1000.0 0.053 0.011 0.046 0.000 0.000 -0.000 3/9072 Thermal conductivity related properties were written into "kappa-m726.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 03:52:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|