----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 08:03:48]------------------------- 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 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.298766766359511 0.000000000000000 0.000000000000000 b 0.000000000000000 7.728664130000000 0.000000000000000 c -1.056312179530775 0.000000000000000 15.970661669046425 Atomic positions (fractional): *1 K 0.74259050205907 0.51097510520788 0.63884954485962 39.098 2 K 0.25740949794093 0.01097510520788 0.86115045514038 39.098 3 K 0.25740949794093 0.48902489479213 0.36115045514038 39.098 4 K 0.74259050205907 0.98902489479212 0.13884954485962 39.098 *5 Ga 0.75538730152223 0.63021617704658 0.36042594658302 69.723 6 Ga 0.24461269847777 0.13021617704658 0.13957405341698 69.723 7 Ga 0.24461269847777 0.36978382295342 0.63957405341698 69.723 8 Ga 0.75538730152223 0.86978382295342 0.86042594658302 69.723 *9 I 0.85941677461018 0.16066454098541 0.91786617297718 126.904 10 I 0.14058322538982 0.66066454098541 0.58213382702282 126.904 11 I 0.14058322538982 0.83933545901459 0.08213382702282 126.904 12 I 0.85941677461018 0.33933545901459 0.41786617297718 126.904 *13 I 0.59146755960975 0.57751126124626 0.22101623358730 126.904 14 I 0.40853244039025 0.07751126124626 0.27898376641270 126.904 15 I 0.40853244039025 0.42248873875374 0.77898376641270 126.904 16 I 0.59146755960975 0.92248873875374 0.72101623358730 126.904 *17 I 0.01528231669440 0.34167887505535 0.16597809535856 126.904 18 I 0.98471768330560 0.84167887505535 0.33402190464144 126.904 19 I 0.98471768330560 0.65832112494465 0.83402190464144 126.904 20 I 0.01528231669440 0.15832112494465 0.66597809535856 126.904 *21 I 0.57122941886879 0.76485022304655 0.46558904677400 126.904 22 I 0.42877058113121 0.26485022304655 0.03441095322600 126.904 23 I 0.42877058113121 0.23514977695345 0.53441095322600 126.904 24 I 0.57122941886879 0.73514977695345 0.96558904677400 126.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.298766766359511 0.000000000000000 0.000000000000000 b 0.000000000000000 7.728664130000000 0.000000000000000 c -1.056312179530775 0.000000000000000 15.970661669046425 Atomic positions (fractional): *1 K 0.74259050205907 0.51097510520788 0.63884954485962 39.098 > 1 2 K 0.25740949794093 0.01097510520788 0.86115045514038 39.098 > 2 3 K 0.25740949794093 0.48902489479213 0.36115045514038 39.098 > 3 4 K 0.74259050205907 0.98902489479212 0.13884954485962 39.098 > 4 *5 Ga 0.75538730152223 0.63021617704658 0.36042594658302 69.723 > 5 6 Ga 0.24461269847777 0.13021617704658 0.13957405341698 69.723 > 6 7 Ga 0.24461269847777 0.36978382295342 0.63957405341698 69.723 > 7 8 Ga 0.75538730152223 0.86978382295342 0.86042594658302 69.723 > 8 *9 I 0.85941677461018 0.16066454098541 0.91786617297718 126.904 > 9 10 I 0.14058322538982 0.66066454098541 0.58213382702282 126.904 > 10 11 I 0.14058322538982 0.83933545901459 0.08213382702282 126.904 > 11 12 I 0.85941677461018 0.33933545901459 0.41786617297718 126.904 > 12 *13 I 0.59146755960975 0.57751126124626 0.22101623358730 126.904 > 13 14 I 0.40853244039025 0.07751126124626 0.27898376641270 126.904 > 14 15 I 0.40853244039025 0.42248873875374 0.77898376641270 126.904 > 15 16 I 0.59146755960975 0.92248873875374 0.72101623358730 126.904 > 16 *17 I 0.01528231669440 0.34167887505535 0.16597809535856 126.904 > 17 18 I 0.98471768330560 0.84167887505535 0.33402190464144 126.904 > 18 19 I 0.98471768330560 0.65832112494465 0.83402190464144 126.904 > 19 20 I 0.01528231669440 0.15832112494465 0.66597809535856 126.904 > 20 *21 I 0.57122941886879 0.76485022304655 0.46558904677400 126.904 > 21 22 I 0.42877058113121 0.26485022304655 0.03441095322600 126.904 > 22 23 I 0.42877058113121 0.23514977695345 0.53441095322600 126.904 > 23 24 I 0.57122941886879 0.73514977695345 0.96558904677400 126.904 > 24 -------------------------------- super cell -------------------------------- Lattice vectors: a 16.597533532719023 0.000000000000000 0.000000000000000 b 0.000000000000000 23.185992390000003 0.000000000000000 c -1.056312179530775 0.000000000000000 15.970661669046425 Atomic positions (fractional): *1 K 0.37129525102953 0.17032503506929 0.63884954485962 39.098 > 1 2 K 0.87129525102953 0.17032503506929 0.63884954485962 39.098 > 1 3 K 0.37129525102953 0.50365836840263 0.63884954485962 39.098 > 1 4 K 0.87129525102953 0.50365836840263 0.63884954485962 39.098 > 1 5 K 0.37129525102953 0.83699170173596 0.63884954485962 39.098 > 1 6 K 0.87129525102953 0.83699170173596 0.63884954485962 39.098 > 1 7 K 0.12870474897047 0.00365836840263 0.86115045514038 39.098 > 2 8 K 0.62870474897047 0.00365836840263 0.86115045514038 39.098 > 2 9 K 0.12870474897047 0.33699170173596 0.86115045514038 39.098 > 2 10 K 0.62870474897047 0.33699170173596 0.86115045514038 39.098 > 2 11 K 0.12870474897047 0.67032503506929 0.86115045514038 39.098 > 2 12 K 0.62870474897047 0.67032503506929 0.86115045514038 39.098 > 2 13 K 0.12870474897047 0.16300829826404 0.36115045514038 39.098 > 3 14 K 0.62870474897047 0.16300829826404 0.36115045514038 39.098 > 3 15 K 0.12870474897047 0.49634163159737 0.36115045514038 39.098 > 3 16 K 0.62870474897047 0.49634163159737 0.36115045514038 39.098 > 3 17 K 0.12870474897047 0.82967496493071 0.36115045514038 39.098 > 3 18 K 0.62870474897047 0.82967496493071 0.36115045514038 39.098 > 3 19 K 0.37129525102953 0.32967496493071 0.13884954485962 39.098 > 4 20 K 0.87129525102953 0.32967496493071 0.13884954485962 39.098 > 4 21 K 0.37129525102953 0.66300829826404 0.13884954485962 39.098 > 4 22 K 0.87129525102953 0.66300829826404 0.13884954485962 39.098 > 4 23 K 0.37129525102953 0.99634163159737 0.13884954485962 39.098 > 4 24 K 0.87129525102953 0.99634163159737 0.13884954485962 39.098 > 4 *25 Ga 0.37769365076111 0.21007205901553 0.36042594658302 69.723 > 5 26 Ga 0.87769365076111 0.21007205901553 0.36042594658302 69.723 > 5 27 Ga 0.37769365076111 0.54340539234886 0.36042594658302 69.723 > 5 28 Ga 0.87769365076111 0.54340539234886 0.36042594658302 69.723 > 5 29 Ga 0.37769365076111 0.87673872568219 0.36042594658302 69.723 > 5 30 Ga 0.87769365076111 0.87673872568219 0.36042594658302 69.723 > 5 31 Ga 0.12230634923889 0.04340539234886 0.13957405341698 69.723 > 6 32 Ga 0.62230634923889 0.04340539234886 0.13957405341698 69.723 > 6 33 Ga 0.12230634923889 0.37673872568219 0.13957405341698 69.723 > 6 34 Ga 0.62230634923889 0.37673872568219 0.13957405341698 69.723 > 6 35 Ga 0.12230634923889 0.71007205901553 0.13957405341698 69.723 > 6 36 Ga 0.62230634923889 0.71007205901553 0.13957405341698 69.723 > 6 37 Ga 0.12230634923889 0.12326127431781 0.63957405341698 69.723 > 7 38 Ga 0.62230634923889 0.12326127431781 0.63957405341698 69.723 > 7 39 Ga 0.12230634923889 0.45659460765114 0.63957405341698 69.723 > 7 40 Ga 0.62230634923889 0.45659460765114 0.63957405341698 69.723 > 7 41 Ga 0.12230634923889 0.78992794098447 0.63957405341698 69.723 > 7 42 Ga 0.62230634923889 0.78992794098447 0.63957405341698 69.723 > 7 43 Ga 0.37769365076111 0.28992794098447 0.86042594658302 69.723 > 8 44 Ga 0.87769365076111 0.28992794098447 0.86042594658302 69.723 > 8 45 Ga 0.37769365076111 0.62326127431781 0.86042594658302 69.723 > 8 46 Ga 0.87769365076111 0.62326127431781 0.86042594658302 69.723 > 8 47 Ga 0.37769365076111 0.95659460765114 0.86042594658302 69.723 > 8 48 Ga 0.87769365076111 0.95659460765114 0.86042594658302 69.723 > 8 *49 I 0.42970838730509 0.05355484699514 0.91786617297718 126.904 > 9 50 I 0.92970838730509 0.05355484699514 0.91786617297718 126.904 > 9 51 I 0.42970838730509 0.38688818032847 0.91786617297718 126.904 > 9 52 I 0.92970838730509 0.38688818032847 0.91786617297718 126.904 > 9 53 I 0.42970838730509 0.72022151366180 0.91786617297718 126.904 > 9 54 I 0.92970838730509 0.72022151366180 0.91786617297718 126.904 > 9 55 I 0.07029161269491 0.22022151366180 0.58213382702282 126.904 > 10 56 I 0.57029161269491 0.22022151366180 0.58213382702282 126.904 > 10 57 I 0.07029161269491 0.55355484699514 0.58213382702282 126.904 > 10 58 I 0.57029161269491 0.55355484699514 0.58213382702282 126.904 > 10 59 I 0.07029161269491 0.88688818032847 0.58213382702282 126.904 > 10 60 I 0.57029161269491 0.88688818032847 0.58213382702282 126.904 > 10 61 I 0.07029161269491 0.27977848633820 0.08213382702282 126.904 > 11 62 I 0.57029161269491 0.27977848633820 0.08213382702282 126.904 > 11 63 I 0.07029161269491 0.61311181967153 0.08213382702282 126.904 > 11 64 I 0.57029161269491 0.61311181967153 0.08213382702282 126.904 > 11 65 I 0.07029161269491 0.94644515300486 0.08213382702282 126.904 > 11 66 I 0.57029161269491 0.94644515300486 0.08213382702282 126.904 > 11 67 I 0.42970838730509 0.11311181967153 0.41786617297718 126.904 > 12 68 I 0.92970838730509 0.11311181967153 0.41786617297718 126.904 > 12 69 I 0.42970838730509 0.44644515300486 0.41786617297718 126.904 > 12 70 I 0.92970838730509 0.44644515300486 0.41786617297718 126.904 > 12 71 I 0.42970838730509 0.77977848633820 0.41786617297718 126.904 > 12 72 I 0.92970838730509 0.77977848633820 0.41786617297718 126.904 > 12 *73 I 0.29573377980487 0.19250375374875 0.22101623358730 126.904 > 13 74 I 0.79573377980487 0.19250375374875 0.22101623358730 126.904 > 13 75 I 0.29573377980487 0.52583708708209 0.22101623358730 126.904 > 13 76 I 0.79573377980487 0.52583708708209 0.22101623358730 126.904 > 13 77 I 0.29573377980487 0.85917042041542 0.22101623358730 126.904 > 13 78 I 0.79573377980487 0.85917042041542 0.22101623358730 126.904 > 13 79 I 0.20426622019513 0.02583708708209 0.27898376641270 126.904 > 14 80 I 0.70426622019513 0.02583708708209 0.27898376641270 126.904 > 14 81 I 0.20426622019513 0.35917042041542 0.27898376641270 126.904 > 14 82 I 0.70426622019513 0.35917042041542 0.27898376641270 126.904 > 14 83 I 0.20426622019513 0.69250375374875 0.27898376641270 126.904 > 14 84 I 0.70426622019513 0.69250375374875 0.27898376641270 126.904 > 14 85 I 0.20426622019513 0.14082957958458 0.77898376641270 126.904 > 15 86 I 0.70426622019513 0.14082957958458 0.77898376641270 126.904 > 15 87 I 0.20426622019513 0.47416291291791 0.77898376641270 126.904 > 15 88 I 0.70426622019513 0.47416291291791 0.77898376641270 126.904 > 15 89 I 0.20426622019513 0.80749624625125 0.77898376641270 126.904 > 15 90 I 0.70426622019513 0.80749624625125 0.77898376641270 126.904 > 15 91 I 0.29573377980487 0.30749624625125 0.72101623358730 126.904 > 16 92 I 0.79573377980487 0.30749624625125 0.72101623358730 126.904 > 16 93 I 0.29573377980487 0.64082957958458 0.72101623358730 126.904 > 16 94 I 0.79573377980487 0.64082957958458 0.72101623358730 126.904 > 16 95 I 0.29573377980487 0.97416291291791 0.72101623358730 126.904 > 16 96 I 0.79573377980487 0.97416291291791 0.72101623358730 126.904 > 16 *97 I 0.00764115834720 0.11389295835178 0.16597809535856 126.904 > 17 98 I 0.50764115834720 0.11389295835178 0.16597809535856 126.904 > 17 99 I 0.00764115834720 0.44722629168512 0.16597809535856 126.904 > 17 100 I 0.50764115834720 0.44722629168512 0.16597809535856 126.904 > 17 101 I 0.00764115834720 0.78055962501845 0.16597809535856 126.904 > 17 102 I 0.50764115834720 0.78055962501845 0.16597809535856 126.904 > 17 103 I 0.49235884165280 0.28055962501845 0.33402190464144 126.904 > 18 104 I 0.99235884165280 0.28055962501845 0.33402190464144 126.904 > 18 105 I 0.49235884165280 0.61389295835178 0.33402190464144 126.904 > 18 106 I 0.99235884165280 0.61389295835178 0.33402190464144 126.904 > 18 107 I 0.49235884165280 0.94722629168512 0.33402190464144 126.904 > 18 108 I 0.99235884165280 0.94722629168512 0.33402190464144 126.904 > 18 109 I 0.49235884165280 0.21944037498155 0.83402190464144 126.904 > 19 110 I 0.99235884165280 0.21944037498155 0.83402190464144 126.904 > 19 111 I 0.49235884165280 0.55277370831488 0.83402190464144 126.904 > 19 112 I 0.99235884165280 0.55277370831488 0.83402190464144 126.904 > 19 113 I 0.49235884165280 0.88610704164822 0.83402190464144 126.904 > 19 114 I 0.99235884165280 0.88610704164822 0.83402190464144 126.904 > 19 115 I 0.00764115834720 0.05277370831488 0.66597809535856 126.904 > 20 116 I 0.50764115834720 0.05277370831488 0.66597809535856 126.904 > 20 117 I 0.00764115834720 0.38610704164822 0.66597809535856 126.904 > 20 118 I 0.50764115834720 0.38610704164822 0.66597809535856 126.904 > 20 119 I 0.00764115834720 0.71944037498155 0.66597809535856 126.904 > 20 120 I 0.50764115834720 0.71944037498155 0.66597809535856 126.904 > 20 *121 I 0.28561470943440 0.25495007434885 0.46558904677400 126.904 > 21 122 I 0.78561470943440 0.25495007434885 0.46558904677400 126.904 > 21 123 I 0.28561470943440 0.58828340768218 0.46558904677400 126.904 > 21 124 I 0.78561470943440 0.58828340768218 0.46558904677400 126.904 > 21 125 I 0.28561470943440 0.92161674101552 0.46558904677400 126.904 > 21 126 I 0.78561470943440 0.92161674101552 0.46558904677400 126.904 > 21 127 I 0.21438529056560 0.08828340768218 0.03441095322600 126.904 > 22 128 I 0.71438529056560 0.08828340768218 0.03441095322600 126.904 > 22 129 I 0.21438529056560 0.42161674101552 0.03441095322600 126.904 > 22 130 I 0.71438529056560 0.42161674101552 0.03441095322600 126.904 > 22 131 I 0.21438529056560 0.75495007434885 0.03441095322600 126.904 > 22 132 I 0.71438529056560 0.75495007434885 0.03441095322600 126.904 > 22 133 I 0.21438529056560 0.07838325898448 0.53441095322600 126.904 > 23 134 I 0.71438529056560 0.07838325898448 0.53441095322600 126.904 > 23 135 I 0.21438529056560 0.41171659231782 0.53441095322600 126.904 > 23 136 I 0.71438529056560 0.41171659231782 0.53441095322600 126.904 > 23 137 I 0.21438529056560 0.74504992565115 0.53441095322600 126.904 > 23 138 I 0.71438529056560 0.74504992565115 0.53441095322600 126.904 > 23 139 I 0.28561470943440 0.24504992565115 0.96558904677400 126.904 > 24 140 I 0.78561470943440 0.24504992565115 0.96558904677400 126.904 > 24 141 I 0.28561470943440 0.57838325898448 0.96558904677400 126.904 > 24 142 I 0.78561470943440 0.57838325898448 0.96558904677400 126.904 > 24 143 I 0.28561470943440 0.91171659231782 0.96558904677400 126.904 > 24 144 I 0.78561470943440 0.91171659231782 0.96558904677400 126.904 > 24 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.7055207 0.0000000 -0.0881837 0.0000000 3.7310137 0.0000000 -0.0881816 0.0000000 3.8742937 -------------------------- Born effective charges -------------------------- 1 K 1.3916036 0.0286763 -0.0609736 0.0023938 1.0709870 0.0815716 0.0187079 0.0605005 1.3131056 2 K 1.3916036 -0.0286763 -0.0609736 -0.0023938 1.0709870 -0.0815716 0.0187079 -0.0605005 1.3131056 3 K 1.3916036 0.0286763 -0.0609736 0.0023938 1.0709870 0.0815716 0.0187079 0.0605005 1.3131056 4 K 1.3916036 -0.0286763 -0.0609736 -0.0023938 1.0709870 -0.0815716 0.0187079 -0.0605005 1.3131056 5 Ga 2.3110329 -0.0401696 -0.1592235 -0.0271420 2.1544652 0.0650186 -0.0633073 -0.0949896 2.4038063 6 Ga 2.3110329 0.0401696 -0.1592235 0.0271420 2.1544652 -0.0650186 -0.0633073 0.0949896 2.4038063 7 Ga 2.3110329 -0.0401696 -0.1592235 -0.0271420 2.1544652 0.0650186 -0.0633073 -0.0949896 2.4038063 8 Ga 2.3110329 0.0401696 -0.1592235 0.0271420 2.1544652 -0.0650186 -0.0633073 0.0949896 2.4038063 9 I -0.8333133 -0.1972898 0.0035916 -0.2829183 -1.0824836 -0.3309896 -0.0430335 -0.3588948 -0.6819017 10 I -0.8333133 0.1972898 0.0035916 0.2829183 -1.0824836 0.3309896 -0.0430335 0.3588948 -0.6819017 11 I -0.8333133 -0.1972898 0.0035916 -0.2829183 -1.0824836 -0.3309896 -0.0430335 -0.3588948 -0.6819017 12 I -0.8333133 0.1972898 0.0035916 0.2829183 -1.0824836 0.3309896 -0.0430335 0.3588948 -0.6819017 13 I -0.9142933 -0.0070070 -0.1532164 -0.0692037 -0.5131001 -0.0925700 -0.3039871 0.0019953 -1.2720163 14 I -0.9142933 0.0070070 -0.1532164 0.0692037 -0.5131001 0.0925700 -0.3039871 -0.0019953 -1.2720163 15 I -0.9142933 -0.0070070 -0.1532164 -0.0692037 -0.5131001 -0.0925700 -0.3039871 0.0019953 -1.2720163 16 I -0.9142933 0.0070070 -0.1532164 0.0692037 -0.5131001 0.0925700 -0.3039871 -0.0019953 -1.2720163 17 I -1.0227521 0.3186737 0.0454213 0.3036875 -0.9732630 -0.1695927 0.0002815 -0.1956575 -0.5854021 18 I -1.0227521 -0.3186737 0.0454213 -0.3036875 -0.9732630 0.1695927 0.0002815 0.1956575 -0.5854021 19 I -1.0227521 0.3186737 0.0454213 0.3036875 -0.9732630 -0.1695927 0.0002815 -0.1956575 -0.5854021 20 I -1.0227521 -0.3186737 0.0454213 -0.3036875 -0.9732630 0.1695927 0.0002815 0.1956575 -0.5854021 21 I -0.9322778 0.2601394 0.3244005 0.2917962 -0.6566055 -0.1999823 0.3913385 -0.1503045 -1.1775918 22 I -0.9322778 -0.2601394 0.3244005 -0.2917962 -0.6566055 0.1999823 0.3913385 0.1503045 -1.1775918 23 I -0.9322778 0.2601394 0.3244005 0.2917962 -0.6566055 -0.1999823 0.3913385 -0.1503045 -1.1775918 24 I -0.9322778 -0.2601394 0.3244005 -0.2917962 -0.6566055 0.1999823 0.3913385 0.1503045 -1.1775918 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 16056/16056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4032 Number of blocks in projector: 4032 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: 864 Use submatrix version of eigh solver. (1) Block: 500 / 864 (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: 864 / 864 (1) 352 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 864 Use submatrix version of eigh solver. (1) Block: 500 / 864 (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: 864 / 864 (1) 352 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 864 Use submatrix version of eigh solver. (1) Block: 500 / 864 (2) Block: 250 / 500 (2) 239 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 489 eigenvectors found. (1) Block: 864 / 864 (1) 357 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 7 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 480 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 480 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 480 Use standard eigh solver. Tree of FC basis block matrices: - (4032, 3979), data: False |-- (480, 474), data: True |-- (480, 474), data: True |-- (480, 474), data: True |-- (864, 853), data: False |-- (864, 7), data: (864, 18) @ (18, 7) |-- (364, 357), data: True |-- (500, 489), data: False |-- (500, 11), data: (500, 22) @ (22, 11) |-- (250, 239), data: True |-- (250, 239), data: True |-- (864, 852), data: False |-- (864, 12), data: (864, 24) @ (24, 12) |-- (364, 352), data: True |-- (500, 488), data: False |-- (500, 12), data: (500, 24) @ (24, 12) |-- (250, 238), data: True |-- (250, 238), data: True |-- (864, 852), data: False |-- (864, 12), data: (864, 24) @ (24, 12) |-- (364, 352), 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 / 720 - Time: 1.779 Solver_block: 200 / 720 - Time: 1.322 Solver_block: 300 / 720 - Time: 1.297 Solver_block: 400 / 720 - Time: 1.273 Solver_block: 500 / 720 - Time: 1.299 Solver_block: 600 / 720 - Time: 1.297 Solver_block: 700 / 720 - Time: 1.301 Solver_block: 720 / 720 - Time: 0.459 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 10.485 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 432/432 Permutation basis: 16056/16056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4032 Number of blocks in projector: 4032 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: 864 Use submatrix version of eigh solver. (1) Block: 500 / 864 (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: 864 / 864 (1) 352 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 864 Use submatrix version of eigh solver. (1) Block: 500 / 864 (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: 864 / 864 (1) 352 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 864 Use submatrix version of eigh solver. (1) Block: 500 / 864 (2) Block: 250 / 500 (2) 239 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 489 eigenvectors found. (1) Block: 864 / 864 (1) 357 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 7 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 480 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 480 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 480 Use standard eigh solver. Tree of FC basis block matrices: - (4032, 3979), data: False |-- (480, 474), data: True |-- (480, 474), data: True |-- (480, 474), data: True |-- (864, 853), data: False |-- (864, 7), data: (864, 18) @ (18, 7) |-- (364, 357), data: True |-- (500, 489), data: False |-- (500, 11), data: (500, 22) @ (22, 11) |-- (250, 239), data: True |-- (250, 239), data: True |-- (864, 852), data: False |-- (864, 12), data: (864, 24) @ (24, 12) |-- (364, 352), data: True |-- (500, 488), data: False |-- (500, 12), data: (500, 24) @ (24, 12) |-- (250, 238), data: True |-- (250, 238), data: True |-- (864, 852), data: False |-- (864, 12), data: (864, 24) @ (24, 12) |-- (364, 352), 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 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 08:04:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:04:51]------------------------- 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 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.298766766359511 0.000000000000000 0.000000000000000 b 0.000000000000000 7.728664130000000 0.000000000000000 c -1.056312179530775 0.000000000000000 15.970661669046425 Atomic positions (fractional): 1 K 0.74259050205907 0.51097510520788 0.63884954485962 39.098 2 K 0.25740949794093 0.01097510520788 0.86115045514038 39.098 3 K 0.25740949794093 0.48902489479213 0.36115045514038 39.098 4 K 0.74259050205907 0.98902489479212 0.13884954485962 39.098 5 Ga 0.75538730152223 0.63021617704658 0.36042594658302 69.723 6 Ga 0.24461269847777 0.13021617704658 0.13957405341698 69.723 7 Ga 0.24461269847777 0.36978382295342 0.63957405341698 69.723 8 Ga 0.75538730152223 0.86978382295342 0.86042594658302 69.723 9 I 0.85941677461018 0.16066454098541 0.91786617297718 126.904 10 I 0.14058322538982 0.66066454098541 0.58213382702282 126.904 11 I 0.14058322538982 0.83933545901459 0.08213382702282 126.904 12 I 0.85941677461018 0.33933545901459 0.41786617297718 126.904 13 I 0.59146755960975 0.57751126124626 0.22101623358730 126.904 14 I 0.40853244039025 0.07751126124626 0.27898376641270 126.904 15 I 0.40853244039025 0.42248873875374 0.77898376641270 126.904 16 I 0.59146755960975 0.92248873875374 0.72101623358730 126.904 17 I 0.01528231669440 0.34167887505535 0.16597809535856 126.904 18 I 0.98471768330560 0.84167887505535 0.33402190464144 126.904 19 I 0.98471768330560 0.65832112494465 0.83402190464144 126.904 20 I 0.01528231669440 0.15832112494465 0.66597809535856 126.904 21 I 0.57122941886879 0.76485022304655 0.46558904677400 126.904 22 I 0.42877058113121 0.26485022304655 0.03441095322600 126.904 23 I 0.42877058113121 0.23514977695345 0.53441095322600 126.904 24 I 0.57122941886879 0.73514977695345 0.96558904677400 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.597533532719023 0.000000000000000 0.000000000000000 b 0.000000000000000 23.185992390000003 0.000000000000000 c -1.056312179530775 0.000000000000000 15.970661669046425 Atomic positions (fractional): 1 K 0.37129525102953 0.17032503506929 0.63884954485962 39.098 > 1 2 K 0.87129525102953 0.17032503506929 0.63884954485962 39.098 > 1 3 K 0.37129525102953 0.50365836840263 0.63884954485962 39.098 > 1 4 K 0.87129525102953 0.50365836840263 0.63884954485962 39.098 > 1 5 K 0.37129525102953 0.83699170173596 0.63884954485962 39.098 > 1 6 K 0.87129525102953 0.83699170173596 0.63884954485962 39.098 > 1 7 K 0.12870474897047 0.00365836840263 0.86115045514038 39.098 > 7 8 K 0.62870474897047 0.00365836840263 0.86115045514038 39.098 > 7 9 K 0.12870474897047 0.33699170173596 0.86115045514038 39.098 > 7 10 K 0.62870474897047 0.33699170173596 0.86115045514038 39.098 > 7 11 K 0.12870474897047 0.67032503506929 0.86115045514038 39.098 > 7 12 K 0.62870474897047 0.67032503506929 0.86115045514038 39.098 > 7 13 K 0.12870474897047 0.16300829826404 0.36115045514038 39.098 > 13 14 K 0.62870474897047 0.16300829826404 0.36115045514038 39.098 > 13 15 K 0.12870474897047 0.49634163159737 0.36115045514038 39.098 > 13 16 K 0.62870474897047 0.49634163159737 0.36115045514038 39.098 > 13 17 K 0.12870474897047 0.82967496493071 0.36115045514038 39.098 > 13 18 K 0.62870474897047 0.82967496493071 0.36115045514038 39.098 > 13 19 K 0.37129525102953 0.32967496493071 0.13884954485962 39.098 > 19 20 K 0.87129525102953 0.32967496493071 0.13884954485962 39.098 > 19 21 K 0.37129525102953 0.66300829826404 0.13884954485962 39.098 > 19 22 K 0.87129525102953 0.66300829826404 0.13884954485962 39.098 > 19 23 K 0.37129525102953 0.99634163159737 0.13884954485962 39.098 > 19 24 K 0.87129525102953 0.99634163159737 0.13884954485962 39.098 > 19 25 Ga 0.37769365076111 0.21007205901553 0.36042594658302 69.723 > 25 26 Ga 0.87769365076111 0.21007205901553 0.36042594658302 69.723 > 25 27 Ga 0.37769365076111 0.54340539234886 0.36042594658302 69.723 > 25 28 Ga 0.87769365076111 0.54340539234886 0.36042594658302 69.723 > 25 29 Ga 0.37769365076111 0.87673872568219 0.36042594658302 69.723 > 25 30 Ga 0.87769365076111 0.87673872568219 0.36042594658302 69.723 > 25 31 Ga 0.12230634923889 0.04340539234886 0.13957405341698 69.723 > 31 32 Ga 0.62230634923889 0.04340539234886 0.13957405341698 69.723 > 31 33 Ga 0.12230634923889 0.37673872568219 0.13957405341698 69.723 > 31 34 Ga 0.62230634923889 0.37673872568219 0.13957405341698 69.723 > 31 35 Ga 0.12230634923889 0.71007205901553 0.13957405341698 69.723 > 31 36 Ga 0.62230634923889 0.71007205901553 0.13957405341698 69.723 > 31 37 Ga 0.12230634923889 0.12326127431781 0.63957405341698 69.723 > 37 38 Ga 0.62230634923889 0.12326127431781 0.63957405341698 69.723 > 37 39 Ga 0.12230634923889 0.45659460765114 0.63957405341698 69.723 > 37 40 Ga 0.62230634923889 0.45659460765114 0.63957405341698 69.723 > 37 41 Ga 0.12230634923889 0.78992794098447 0.63957405341698 69.723 > 37 42 Ga 0.62230634923889 0.78992794098447 0.63957405341698 69.723 > 37 43 Ga 0.37769365076111 0.28992794098447 0.86042594658302 69.723 > 43 44 Ga 0.87769365076111 0.28992794098447 0.86042594658302 69.723 > 43 45 Ga 0.37769365076111 0.62326127431781 0.86042594658302 69.723 > 43 46 Ga 0.87769365076111 0.62326127431781 0.86042594658302 69.723 > 43 47 Ga 0.37769365076111 0.95659460765114 0.86042594658302 69.723 > 43 48 Ga 0.87769365076111 0.95659460765114 0.86042594658302 69.723 > 43 49 I 0.42970838730509 0.05355484699514 0.91786617297718 126.904 > 49 50 I 0.92970838730509 0.05355484699514 0.91786617297718 126.904 > 49 51 I 0.42970838730509 0.38688818032847 0.91786617297718 126.904 > 49 52 I 0.92970838730509 0.38688818032847 0.91786617297718 126.904 > 49 53 I 0.42970838730509 0.72022151366180 0.91786617297718 126.904 > 49 54 I 0.92970838730509 0.72022151366180 0.91786617297718 126.904 > 49 55 I 0.07029161269491 0.22022151366180 0.58213382702282 126.904 > 55 56 I 0.57029161269491 0.22022151366180 0.58213382702282 126.904 > 55 57 I 0.07029161269491 0.55355484699514 0.58213382702282 126.904 > 55 58 I 0.57029161269491 0.55355484699514 0.58213382702282 126.904 > 55 59 I 0.07029161269491 0.88688818032847 0.58213382702282 126.904 > 55 60 I 0.57029161269491 0.88688818032847 0.58213382702282 126.904 > 55 61 I 0.07029161269491 0.27977848633820 0.08213382702282 126.904 > 61 62 I 0.57029161269491 0.27977848633820 0.08213382702282 126.904 > 61 63 I 0.07029161269491 0.61311181967153 0.08213382702282 126.904 > 61 64 I 0.57029161269491 0.61311181967153 0.08213382702282 126.904 > 61 65 I 0.07029161269491 0.94644515300486 0.08213382702282 126.904 > 61 66 I 0.57029161269491 0.94644515300486 0.08213382702282 126.904 > 61 67 I 0.42970838730509 0.11311181967153 0.41786617297718 126.904 > 67 68 I 0.92970838730509 0.11311181967153 0.41786617297718 126.904 > 67 69 I 0.42970838730509 0.44644515300486 0.41786617297718 126.904 > 67 70 I 0.92970838730509 0.44644515300486 0.41786617297718 126.904 > 67 71 I 0.42970838730509 0.77977848633820 0.41786617297718 126.904 > 67 72 I 0.92970838730509 0.77977848633820 0.41786617297718 126.904 > 67 73 I 0.29573377980487 0.19250375374875 0.22101623358730 126.904 > 73 74 I 0.79573377980487 0.19250375374875 0.22101623358730 126.904 > 73 75 I 0.29573377980487 0.52583708708209 0.22101623358730 126.904 > 73 76 I 0.79573377980487 0.52583708708209 0.22101623358730 126.904 > 73 77 I 0.29573377980487 0.85917042041542 0.22101623358730 126.904 > 73 78 I 0.79573377980487 0.85917042041542 0.22101623358730 126.904 > 73 79 I 0.20426622019513 0.02583708708209 0.27898376641270 126.904 > 79 80 I 0.70426622019513 0.02583708708209 0.27898376641270 126.904 > 79 81 I 0.20426622019513 0.35917042041542 0.27898376641270 126.904 > 79 82 I 0.70426622019513 0.35917042041542 0.27898376641270 126.904 > 79 83 I 0.20426622019513 0.69250375374875 0.27898376641270 126.904 > 79 84 I 0.70426622019513 0.69250375374875 0.27898376641270 126.904 > 79 85 I 0.20426622019513 0.14082957958458 0.77898376641270 126.904 > 85 86 I 0.70426622019513 0.14082957958458 0.77898376641270 126.904 > 85 87 I 0.20426622019513 0.47416291291791 0.77898376641270 126.904 > 85 88 I 0.70426622019513 0.47416291291791 0.77898376641270 126.904 > 85 89 I 0.20426622019513 0.80749624625125 0.77898376641270 126.904 > 85 90 I 0.70426622019513 0.80749624625125 0.77898376641270 126.904 > 85 91 I 0.29573377980487 0.30749624625125 0.72101623358730 126.904 > 91 92 I 0.79573377980487 0.30749624625125 0.72101623358730 126.904 > 91 93 I 0.29573377980487 0.64082957958458 0.72101623358730 126.904 > 91 94 I 0.79573377980487 0.64082957958458 0.72101623358730 126.904 > 91 95 I 0.29573377980487 0.97416291291791 0.72101623358730 126.904 > 91 96 I 0.79573377980487 0.97416291291791 0.72101623358730 126.904 > 91 97 I 0.00764115834720 0.11389295835178 0.16597809535856 126.904 > 97 98 I 0.50764115834720 0.11389295835178 0.16597809535856 126.904 > 97 99 I 0.00764115834720 0.44722629168512 0.16597809535856 126.904 > 97 100 I 0.50764115834720 0.44722629168512 0.16597809535856 126.904 > 97 101 I 0.00764115834720 0.78055962501845 0.16597809535856 126.904 > 97 102 I 0.50764115834720 0.78055962501845 0.16597809535856 126.904 > 97 103 I 0.49235884165280 0.28055962501845 0.33402190464144 126.904 > 103 104 I 0.99235884165280 0.28055962501845 0.33402190464144 126.904 > 103 105 I 0.49235884165280 0.61389295835178 0.33402190464144 126.904 > 103 106 I 0.99235884165280 0.61389295835178 0.33402190464144 126.904 > 103 107 I 0.49235884165280 0.94722629168512 0.33402190464144 126.904 > 103 108 I 0.99235884165280 0.94722629168512 0.33402190464144 126.904 > 103 109 I 0.49235884165280 0.21944037498155 0.83402190464144 126.904 > 109 110 I 0.99235884165280 0.21944037498155 0.83402190464144 126.904 > 109 111 I 0.49235884165280 0.55277370831488 0.83402190464144 126.904 > 109 112 I 0.99235884165280 0.55277370831488 0.83402190464144 126.904 > 109 113 I 0.49235884165280 0.88610704164822 0.83402190464144 126.904 > 109 114 I 0.99235884165280 0.88610704164822 0.83402190464144 126.904 > 109 115 I 0.00764115834720 0.05277370831488 0.66597809535856 126.904 > 115 116 I 0.50764115834720 0.05277370831488 0.66597809535856 126.904 > 115 117 I 0.00764115834720 0.38610704164822 0.66597809535856 126.904 > 115 118 I 0.50764115834720 0.38610704164822 0.66597809535856 126.904 > 115 119 I 0.00764115834720 0.71944037498155 0.66597809535856 126.904 > 115 120 I 0.50764115834720 0.71944037498155 0.66597809535856 126.904 > 115 121 I 0.28561470943440 0.25495007434885 0.46558904677400 126.904 > 121 122 I 0.78561470943440 0.25495007434885 0.46558904677400 126.904 > 121 123 I 0.28561470943440 0.58828340768218 0.46558904677400 126.904 > 121 124 I 0.78561470943440 0.58828340768218 0.46558904677400 126.904 > 121 125 I 0.28561470943440 0.92161674101552 0.46558904677400 126.904 > 121 126 I 0.78561470943440 0.92161674101552 0.46558904677400 126.904 > 121 127 I 0.21438529056560 0.08828340768218 0.03441095322600 126.904 > 127 128 I 0.71438529056560 0.08828340768218 0.03441095322600 126.904 > 127 129 I 0.21438529056560 0.42161674101552 0.03441095322600 126.904 > 127 130 I 0.71438529056560 0.42161674101552 0.03441095322600 126.904 > 127 131 I 0.21438529056560 0.75495007434885 0.03441095322600 126.904 > 127 132 I 0.71438529056560 0.75495007434885 0.03441095322600 126.904 > 127 133 I 0.21438529056560 0.07838325898448 0.53441095322600 126.904 > 133 134 I 0.71438529056560 0.07838325898448 0.53441095322600 126.904 > 133 135 I 0.21438529056560 0.41171659231782 0.53441095322600 126.904 > 133 136 I 0.71438529056560 0.41171659231782 0.53441095322600 126.904 > 133 137 I 0.21438529056560 0.74504992565115 0.53441095322600 126.904 > 133 138 I 0.71438529056560 0.74504992565115 0.53441095322600 126.904 > 133 139 I 0.28561470943440 0.24504992565115 0.96558904677400 126.904 > 139 140 I 0.78561470943440 0.24504992565115 0.96558904677400 126.904 > 139 141 I 0.28561470943440 0.57838325898448 0.96558904677400 126.904 > 139 142 I 0.78561470943440 0.57838325898448 0.96558904677400 126.904 > 139 143 I 0.28561470943440 0.91171659231782 0.96558904677400 126.904 > 139 144 I 0.78561470943440 0.91171659231782 0.96558904677400 126.904 > 139 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.7055207 0.0000000 -0.0881837 0.0000000 3.7310137 0.0000000 -0.0881816 0.0000000 3.8742937 -------------------------- Born effective charges -------------------------- 1 K 1.3916036 0.0286763 -0.0609736 0.0023938 1.0709870 0.0815716 0.0187079 0.0605005 1.3131056 2 K 1.3916036 -0.0286763 -0.0609736 -0.0023938 1.0709870 -0.0815716 0.0187079 -0.0605005 1.3131056 3 K 1.3916036 0.0286763 -0.0609736 0.0023938 1.0709870 0.0815716 0.0187079 0.0605005 1.3131056 4 K 1.3916036 -0.0286763 -0.0609736 -0.0023938 1.0709870 -0.0815716 0.0187079 -0.0605005 1.3131056 5 Ga 2.3110329 -0.0401696 -0.1592235 -0.0271420 2.1544652 0.0650186 -0.0633073 -0.0949896 2.4038063 6 Ga 2.3110329 0.0401696 -0.1592235 0.0271420 2.1544652 -0.0650186 -0.0633073 0.0949896 2.4038063 7 Ga 2.3110329 -0.0401696 -0.1592235 -0.0271420 2.1544652 0.0650186 -0.0633073 -0.0949896 2.4038063 8 Ga 2.3110329 0.0401696 -0.1592235 0.0271420 2.1544652 -0.0650186 -0.0633073 0.0949896 2.4038063 9 I -0.8333133 -0.1972898 0.0035916 -0.2829183 -1.0824836 -0.3309896 -0.0430335 -0.3588948 -0.6819017 10 I -0.8333133 0.1972898 0.0035916 0.2829183 -1.0824836 0.3309896 -0.0430335 0.3588948 -0.6819017 11 I -0.8333133 -0.1972898 0.0035916 -0.2829183 -1.0824836 -0.3309896 -0.0430335 -0.3588948 -0.6819017 12 I -0.8333133 0.1972898 0.0035916 0.2829183 -1.0824836 0.3309896 -0.0430335 0.3588948 -0.6819017 13 I -0.9142933 -0.0070070 -0.1532164 -0.0692037 -0.5131001 -0.0925700 -0.3039871 0.0019953 -1.2720163 14 I -0.9142933 0.0070070 -0.1532164 0.0692037 -0.5131001 0.0925700 -0.3039871 -0.0019953 -1.2720163 15 I -0.9142933 -0.0070070 -0.1532164 -0.0692037 -0.5131001 -0.0925700 -0.3039871 0.0019953 -1.2720163 16 I -0.9142933 0.0070070 -0.1532164 0.0692037 -0.5131001 0.0925700 -0.3039871 -0.0019953 -1.2720163 17 I -1.0227521 0.3186737 0.0454213 0.3036875 -0.9732630 -0.1695927 0.0002815 -0.1956575 -0.5854021 18 I -1.0227521 -0.3186737 0.0454213 -0.3036875 -0.9732630 0.1695927 0.0002815 0.1956575 -0.5854021 19 I -1.0227521 0.3186737 0.0454213 0.3036875 -0.9732630 -0.1695927 0.0002815 -0.1956575 -0.5854021 20 I -1.0227521 -0.3186737 0.0454213 -0.3036875 -0.9732630 0.1695927 0.0002815 0.1956575 -0.5854021 21 I -0.9322778 0.2601394 0.3244005 0.2917962 -0.6566055 -0.1999823 0.3913385 -0.1503045 -1.1775918 22 I -0.9322778 -0.2601394 0.3244005 -0.2917962 -0.6566055 0.1999823 0.3913385 0.1503045 -1.1775918 23 I -0.9322778 0.2601394 0.3244005 0.2917962 -0.6566055 -0.1999823 0.3913385 -0.1503045 -1.1775918 24 I -0.9322778 -0.2601394 0.3244005 -0.2917962 -0.6566055 0.1999823 0.3913385 0.1503045 -1.1775918 ---------------------------------------------------------------------------- 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] [-0.0007 0.0000 0.0100] [ 0.0007 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0007 0.0000 0.0100] [ 0.0007 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] [-0.0007 0.0000 0.0100] [ 0.0007 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0007 0.0000 0.0100] [ 0.0007 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0007 0.0000 0.0100] [ 0.0007 0.0000 -0.0100] Computing fc3[ 121, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0007 0.0000 0.0100] [ 0.0007 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yz) -0.00000000 (yz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:05:34]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:05:34]------------------------- 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 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.298766766359511 0.000000000000000 0.000000000000000 b 0.000000000000000 7.728664130000000 0.000000000000000 c -1.056312179530775 0.000000000000000 15.970661669046425 Atomic positions (fractional): 1 K 0.74259050205907 0.51097510520788 0.63884954485962 39.098 2 K 0.25740949794093 0.01097510520788 0.86115045514038 39.098 3 K 0.25740949794093 0.48902489479213 0.36115045514038 39.098 4 K 0.74259050205907 0.98902489479212 0.13884954485962 39.098 5 Ga 0.75538730152223 0.63021617704658 0.36042594658302 69.723 6 Ga 0.24461269847777 0.13021617704658 0.13957405341698 69.723 7 Ga 0.24461269847777 0.36978382295342 0.63957405341698 69.723 8 Ga 0.75538730152223 0.86978382295342 0.86042594658302 69.723 9 I 0.85941677461018 0.16066454098541 0.91786617297718 126.904 10 I 0.14058322538982 0.66066454098541 0.58213382702282 126.904 11 I 0.14058322538982 0.83933545901459 0.08213382702282 126.904 12 I 0.85941677461018 0.33933545901459 0.41786617297718 126.904 13 I 0.59146755960975 0.57751126124626 0.22101623358730 126.904 14 I 0.40853244039025 0.07751126124626 0.27898376641270 126.904 15 I 0.40853244039025 0.42248873875374 0.77898376641270 126.904 16 I 0.59146755960975 0.92248873875374 0.72101623358730 126.904 17 I 0.01528231669440 0.34167887505535 0.16597809535856 126.904 18 I 0.98471768330560 0.84167887505535 0.33402190464144 126.904 19 I 0.98471768330560 0.65832112494465 0.83402190464144 126.904 20 I 0.01528231669440 0.15832112494465 0.66597809535856 126.904 21 I 0.57122941886879 0.76485022304655 0.46558904677400 126.904 22 I 0.42877058113121 0.26485022304655 0.03441095322600 126.904 23 I 0.42877058113121 0.23514977695345 0.53441095322600 126.904 24 I 0.57122941886879 0.73514977695345 0.96558904677400 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.597533532719023 0.000000000000000 0.000000000000000 b 0.000000000000000 23.185992390000003 0.000000000000000 c -1.056312179530775 0.000000000000000 15.970661669046425 Atomic positions (fractional): 1 K 0.37129525102953 0.17032503506929 0.63884954485962 39.098 > 1 2 K 0.87129525102953 0.17032503506929 0.63884954485962 39.098 > 1 3 K 0.37129525102953 0.50365836840263 0.63884954485962 39.098 > 1 4 K 0.87129525102953 0.50365836840263 0.63884954485962 39.098 > 1 5 K 0.37129525102953 0.83699170173596 0.63884954485962 39.098 > 1 6 K 0.87129525102953 0.83699170173596 0.63884954485962 39.098 > 1 7 K 0.12870474897047 0.00365836840263 0.86115045514038 39.098 > 7 8 K 0.62870474897047 0.00365836840263 0.86115045514038 39.098 > 7 9 K 0.12870474897047 0.33699170173596 0.86115045514038 39.098 > 7 10 K 0.62870474897047 0.33699170173596 0.86115045514038 39.098 > 7 11 K 0.12870474897047 0.67032503506929 0.86115045514038 39.098 > 7 12 K 0.62870474897047 0.67032503506929 0.86115045514038 39.098 > 7 13 K 0.12870474897047 0.16300829826404 0.36115045514038 39.098 > 13 14 K 0.62870474897047 0.16300829826404 0.36115045514038 39.098 > 13 15 K 0.12870474897047 0.49634163159737 0.36115045514038 39.098 > 13 16 K 0.62870474897047 0.49634163159737 0.36115045514038 39.098 > 13 17 K 0.12870474897047 0.82967496493071 0.36115045514038 39.098 > 13 18 K 0.62870474897047 0.82967496493071 0.36115045514038 39.098 > 13 19 K 0.37129525102953 0.32967496493071 0.13884954485962 39.098 > 19 20 K 0.87129525102953 0.32967496493071 0.13884954485962 39.098 > 19 21 K 0.37129525102953 0.66300829826404 0.13884954485962 39.098 > 19 22 K 0.87129525102953 0.66300829826404 0.13884954485962 39.098 > 19 23 K 0.37129525102953 0.99634163159737 0.13884954485962 39.098 > 19 24 K 0.87129525102953 0.99634163159737 0.13884954485962 39.098 > 19 25 Ga 0.37769365076111 0.21007205901553 0.36042594658302 69.723 > 25 26 Ga 0.87769365076111 0.21007205901553 0.36042594658302 69.723 > 25 27 Ga 0.37769365076111 0.54340539234886 0.36042594658302 69.723 > 25 28 Ga 0.87769365076111 0.54340539234886 0.36042594658302 69.723 > 25 29 Ga 0.37769365076111 0.87673872568219 0.36042594658302 69.723 > 25 30 Ga 0.87769365076111 0.87673872568219 0.36042594658302 69.723 > 25 31 Ga 0.12230634923889 0.04340539234886 0.13957405341698 69.723 > 31 32 Ga 0.62230634923889 0.04340539234886 0.13957405341698 69.723 > 31 33 Ga 0.12230634923889 0.37673872568219 0.13957405341698 69.723 > 31 34 Ga 0.62230634923889 0.37673872568219 0.13957405341698 69.723 > 31 35 Ga 0.12230634923889 0.71007205901553 0.13957405341698 69.723 > 31 36 Ga 0.62230634923889 0.71007205901553 0.13957405341698 69.723 > 31 37 Ga 0.12230634923889 0.12326127431781 0.63957405341698 69.723 > 37 38 Ga 0.62230634923889 0.12326127431781 0.63957405341698 69.723 > 37 39 Ga 0.12230634923889 0.45659460765114 0.63957405341698 69.723 > 37 40 Ga 0.62230634923889 0.45659460765114 0.63957405341698 69.723 > 37 41 Ga 0.12230634923889 0.78992794098447 0.63957405341698 69.723 > 37 42 Ga 0.62230634923889 0.78992794098447 0.63957405341698 69.723 > 37 43 Ga 0.37769365076111 0.28992794098447 0.86042594658302 69.723 > 43 44 Ga 0.87769365076111 0.28992794098447 0.86042594658302 69.723 > 43 45 Ga 0.37769365076111 0.62326127431781 0.86042594658302 69.723 > 43 46 Ga 0.87769365076111 0.62326127431781 0.86042594658302 69.723 > 43 47 Ga 0.37769365076111 0.95659460765114 0.86042594658302 69.723 > 43 48 Ga 0.87769365076111 0.95659460765114 0.86042594658302 69.723 > 43 49 I 0.42970838730509 0.05355484699514 0.91786617297718 126.904 > 49 50 I 0.92970838730509 0.05355484699514 0.91786617297718 126.904 > 49 51 I 0.42970838730509 0.38688818032847 0.91786617297718 126.904 > 49 52 I 0.92970838730509 0.38688818032847 0.91786617297718 126.904 > 49 53 I 0.42970838730509 0.72022151366180 0.91786617297718 126.904 > 49 54 I 0.92970838730509 0.72022151366180 0.91786617297718 126.904 > 49 55 I 0.07029161269491 0.22022151366180 0.58213382702282 126.904 > 55 56 I 0.57029161269491 0.22022151366180 0.58213382702282 126.904 > 55 57 I 0.07029161269491 0.55355484699514 0.58213382702282 126.904 > 55 58 I 0.57029161269491 0.55355484699514 0.58213382702282 126.904 > 55 59 I 0.07029161269491 0.88688818032847 0.58213382702282 126.904 > 55 60 I 0.57029161269491 0.88688818032847 0.58213382702282 126.904 > 55 61 I 0.07029161269491 0.27977848633820 0.08213382702282 126.904 > 61 62 I 0.57029161269491 0.27977848633820 0.08213382702282 126.904 > 61 63 I 0.07029161269491 0.61311181967153 0.08213382702282 126.904 > 61 64 I 0.57029161269491 0.61311181967153 0.08213382702282 126.904 > 61 65 I 0.07029161269491 0.94644515300486 0.08213382702282 126.904 > 61 66 I 0.57029161269491 0.94644515300486 0.08213382702282 126.904 > 61 67 I 0.42970838730509 0.11311181967153 0.41786617297718 126.904 > 67 68 I 0.92970838730509 0.11311181967153 0.41786617297718 126.904 > 67 69 I 0.42970838730509 0.44644515300486 0.41786617297718 126.904 > 67 70 I 0.92970838730509 0.44644515300486 0.41786617297718 126.904 > 67 71 I 0.42970838730509 0.77977848633820 0.41786617297718 126.904 > 67 72 I 0.92970838730509 0.77977848633820 0.41786617297718 126.904 > 67 73 I 0.29573377980487 0.19250375374875 0.22101623358730 126.904 > 73 74 I 0.79573377980487 0.19250375374875 0.22101623358730 126.904 > 73 75 I 0.29573377980487 0.52583708708209 0.22101623358730 126.904 > 73 76 I 0.79573377980487 0.52583708708209 0.22101623358730 126.904 > 73 77 I 0.29573377980487 0.85917042041542 0.22101623358730 126.904 > 73 78 I 0.79573377980487 0.85917042041542 0.22101623358730 126.904 > 73 79 I 0.20426622019513 0.02583708708209 0.27898376641270 126.904 > 79 80 I 0.70426622019513 0.02583708708209 0.27898376641270 126.904 > 79 81 I 0.20426622019513 0.35917042041542 0.27898376641270 126.904 > 79 82 I 0.70426622019513 0.35917042041542 0.27898376641270 126.904 > 79 83 I 0.20426622019513 0.69250375374875 0.27898376641270 126.904 > 79 84 I 0.70426622019513 0.69250375374875 0.27898376641270 126.904 > 79 85 I 0.20426622019513 0.14082957958458 0.77898376641270 126.904 > 85 86 I 0.70426622019513 0.14082957958458 0.77898376641270 126.904 > 85 87 I 0.20426622019513 0.47416291291791 0.77898376641270 126.904 > 85 88 I 0.70426622019513 0.47416291291791 0.77898376641270 126.904 > 85 89 I 0.20426622019513 0.80749624625125 0.77898376641270 126.904 > 85 90 I 0.70426622019513 0.80749624625125 0.77898376641270 126.904 > 85 91 I 0.29573377980487 0.30749624625125 0.72101623358730 126.904 > 91 92 I 0.79573377980487 0.30749624625125 0.72101623358730 126.904 > 91 93 I 0.29573377980487 0.64082957958458 0.72101623358730 126.904 > 91 94 I 0.79573377980487 0.64082957958458 0.72101623358730 126.904 > 91 95 I 0.29573377980487 0.97416291291791 0.72101623358730 126.904 > 91 96 I 0.79573377980487 0.97416291291791 0.72101623358730 126.904 > 91 97 I 0.00764115834720 0.11389295835178 0.16597809535856 126.904 > 97 98 I 0.50764115834720 0.11389295835178 0.16597809535856 126.904 > 97 99 I 0.00764115834720 0.44722629168512 0.16597809535856 126.904 > 97 100 I 0.50764115834720 0.44722629168512 0.16597809535856 126.904 > 97 101 I 0.00764115834720 0.78055962501845 0.16597809535856 126.904 > 97 102 I 0.50764115834720 0.78055962501845 0.16597809535856 126.904 > 97 103 I 0.49235884165280 0.28055962501845 0.33402190464144 126.904 > 103 104 I 0.99235884165280 0.28055962501845 0.33402190464144 126.904 > 103 105 I 0.49235884165280 0.61389295835178 0.33402190464144 126.904 > 103 106 I 0.99235884165280 0.61389295835178 0.33402190464144 126.904 > 103 107 I 0.49235884165280 0.94722629168512 0.33402190464144 126.904 > 103 108 I 0.99235884165280 0.94722629168512 0.33402190464144 126.904 > 103 109 I 0.49235884165280 0.21944037498155 0.83402190464144 126.904 > 109 110 I 0.99235884165280 0.21944037498155 0.83402190464144 126.904 > 109 111 I 0.49235884165280 0.55277370831488 0.83402190464144 126.904 > 109 112 I 0.99235884165280 0.55277370831488 0.83402190464144 126.904 > 109 113 I 0.49235884165280 0.88610704164822 0.83402190464144 126.904 > 109 114 I 0.99235884165280 0.88610704164822 0.83402190464144 126.904 > 109 115 I 0.00764115834720 0.05277370831488 0.66597809535856 126.904 > 115 116 I 0.50764115834720 0.05277370831488 0.66597809535856 126.904 > 115 117 I 0.00764115834720 0.38610704164822 0.66597809535856 126.904 > 115 118 I 0.50764115834720 0.38610704164822 0.66597809535856 126.904 > 115 119 I 0.00764115834720 0.71944037498155 0.66597809535856 126.904 > 115 120 I 0.50764115834720 0.71944037498155 0.66597809535856 126.904 > 115 121 I 0.28561470943440 0.25495007434885 0.46558904677400 126.904 > 121 122 I 0.78561470943440 0.25495007434885 0.46558904677400 126.904 > 121 123 I 0.28561470943440 0.58828340768218 0.46558904677400 126.904 > 121 124 I 0.78561470943440 0.58828340768218 0.46558904677400 126.904 > 121 125 I 0.28561470943440 0.92161674101552 0.46558904677400 126.904 > 121 126 I 0.78561470943440 0.92161674101552 0.46558904677400 126.904 > 121 127 I 0.21438529056560 0.08828340768218 0.03441095322600 126.904 > 127 128 I 0.71438529056560 0.08828340768218 0.03441095322600 126.904 > 127 129 I 0.21438529056560 0.42161674101552 0.03441095322600 126.904 > 127 130 I 0.71438529056560 0.42161674101552 0.03441095322600 126.904 > 127 131 I 0.21438529056560 0.75495007434885 0.03441095322600 126.904 > 127 132 I 0.71438529056560 0.75495007434885 0.03441095322600 126.904 > 127 133 I 0.21438529056560 0.07838325898448 0.53441095322600 126.904 > 133 134 I 0.71438529056560 0.07838325898448 0.53441095322600 126.904 > 133 135 I 0.21438529056560 0.41171659231782 0.53441095322600 126.904 > 133 136 I 0.71438529056560 0.41171659231782 0.53441095322600 126.904 > 133 137 I 0.21438529056560 0.74504992565115 0.53441095322600 126.904 > 133 138 I 0.71438529056560 0.74504992565115 0.53441095322600 126.904 > 133 139 I 0.28561470943440 0.24504992565115 0.96558904677400 126.904 > 139 140 I 0.78561470943440 0.24504992565115 0.96558904677400 126.904 > 139 141 I 0.28561470943440 0.57838325898448 0.96558904677400 126.904 > 139 142 I 0.78561470943440 0.57838325898448 0.96558904677400 126.904 > 139 143 I 0.28561470943440 0.91171659231782 0.96558904677400 126.904 > 139 144 I 0.78561470943440 0.91171659231782 0.96558904677400 126.904 > 139 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.7055207 0.0000000 -0.0881837 0.0000000 3.7310137 0.0000000 -0.0881816 0.0000000 3.8742937 -------------------------- Born effective charges -------------------------- 1 K 1.3916036 0.0286763 -0.0609736 0.0023938 1.0709870 0.0815716 0.0187079 0.0605005 1.3131056 2 K 1.3916036 -0.0286763 -0.0609736 -0.0023938 1.0709870 -0.0815716 0.0187079 -0.0605005 1.3131056 3 K 1.3916036 0.0286763 -0.0609736 0.0023938 1.0709870 0.0815716 0.0187079 0.0605005 1.3131056 4 K 1.3916036 -0.0286763 -0.0609736 -0.0023938 1.0709870 -0.0815716 0.0187079 -0.0605005 1.3131056 5 Ga 2.3110329 -0.0401696 -0.1592235 -0.0271420 2.1544652 0.0650186 -0.0633073 -0.0949896 2.4038063 6 Ga 2.3110329 0.0401696 -0.1592235 0.0271420 2.1544652 -0.0650186 -0.0633073 0.0949896 2.4038063 7 Ga 2.3110329 -0.0401696 -0.1592235 -0.0271420 2.1544652 0.0650186 -0.0633073 -0.0949896 2.4038063 8 Ga 2.3110329 0.0401696 -0.1592235 0.0271420 2.1544652 -0.0650186 -0.0633073 0.0949896 2.4038063 9 I -0.8333133 -0.1972898 0.0035916 -0.2829183 -1.0824836 -0.3309896 -0.0430335 -0.3588948 -0.6819017 10 I -0.8333133 0.1972898 0.0035916 0.2829183 -1.0824836 0.3309896 -0.0430335 0.3588948 -0.6819017 11 I -0.8333133 -0.1972898 0.0035916 -0.2829183 -1.0824836 -0.3309896 -0.0430335 -0.3588948 -0.6819017 12 I -0.8333133 0.1972898 0.0035916 0.2829183 -1.0824836 0.3309896 -0.0430335 0.3588948 -0.6819017 13 I -0.9142933 -0.0070070 -0.1532164 -0.0692037 -0.5131001 -0.0925700 -0.3039871 0.0019953 -1.2720163 14 I -0.9142933 0.0070070 -0.1532164 0.0692037 -0.5131001 0.0925700 -0.3039871 -0.0019953 -1.2720163 15 I -0.9142933 -0.0070070 -0.1532164 -0.0692037 -0.5131001 -0.0925700 -0.3039871 0.0019953 -1.2720163 16 I -0.9142933 0.0070070 -0.1532164 0.0692037 -0.5131001 0.0925700 -0.3039871 -0.0019953 -1.2720163 17 I -1.0227521 0.3186737 0.0454213 0.3036875 -0.9732630 -0.1695927 0.0002815 -0.1956575 -0.5854021 18 I -1.0227521 -0.3186737 0.0454213 -0.3036875 -0.9732630 0.1695927 0.0002815 0.1956575 -0.5854021 19 I -1.0227521 0.3186737 0.0454213 0.3036875 -0.9732630 -0.1695927 0.0002815 -0.1956575 -0.5854021 20 I -1.0227521 -0.3186737 0.0454213 -0.3036875 -0.9732630 0.1695927 0.0002815 0.1956575 -0.5854021 21 I -0.9322778 0.2601394 0.3244005 0.2917962 -0.6566055 -0.1999823 0.3913385 -0.1503045 -1.1775918 22 I -0.9322778 -0.2601394 0.3244005 -0.2917962 -0.6566055 0.1999823 0.3913385 0.1503045 -1.1775918 23 I -0.9322778 0.2601394 0.3244005 0.2917962 -0.6566055 -0.1999823 0.3913385 -0.1503045 -1.1775918 24 I -0.9322778 -0.2601394 0.3244005 -0.2917962 -0.6566055 0.1999823 0.3913385 0.1503045 -1.1775918 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 6 3 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.41, Number of G-points: 311, Lambda: 0.08 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/40) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-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 Number of triplets: 40 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 0.474 ( 0.000 0.000 0.000) 0.000 0.478 ( 0.000 0.000 0.000) 0.000 0.486 ( 0.000 0.000 0.000) 0.000 0.506 ( 0.000 0.000 0.000) 0.000 0.674 ( 0.000 0.000 0.000) 0.000 0.680 ( 0.000 0.000 0.000) 0.000 0.729 ( 0.000 0.000 0.000) 0.000 0.741 ( 0.000 0.000 0.000) 0.000 0.767 ( 0.000 0.000 0.000) 0.000 0.795 ( 0.000 0.000 0.000) 0.000 0.823 ( 0.000 0.000 0.000) 0.000 0.968 ( 0.000 0.000 0.000) 0.000 0.983 ( 0.000 0.000 0.000) 0.000 0.992 ( 0.000 0.000 0.000) 0.000 1.029 ( 0.000 0.000 0.000) 0.000 1.038 ( 0.000 0.000 0.000) 0.000 1.054 ( 0.000 0.000 0.000) 0.000 1.121 ( 0.000 0.000 0.000) 0.000 1.126 ( 0.000 0.000 0.000) 0.000 1.129 ( 0.000 0.000 0.000) 0.000 1.251 ( 0.000 0.000 0.000) 0.000 1.420 ( 0.000 0.000 0.000) 0.000 1.456 ( 0.000 0.000 0.000) 0.000 1.576 ( 0.000 0.000 0.000) 0.000 1.589 ( 0.000 0.000 0.000) 0.000 1.618 ( 0.000 0.000 0.000) 0.000 1.629 ( 0.000 0.000 0.000) 0.000 1.636 ( 0.000 0.000 0.000) 0.000 1.749 ( 0.000 0.000 0.000) 0.000 1.848 ( 0.000 0.000 0.000) 0.000 1.944 ( 0.000 0.000 0.000) 0.000 1.952 ( 0.000 0.000 0.000) 0.000 2.031 ( 0.000 0.000 0.000) 0.000 2.031 ( 0.000 0.000 0.000) 0.000 2.048 ( 0.000 0.000 0.000) 0.000 2.068 ( 0.000 0.000 0.000) 0.000 2.114 ( 0.000 0.000 0.000) 0.000 2.126 ( 0.000 0.000 0.000) 0.000 2.175 ( 0.000 0.000 0.000) 0.000 2.184 ( 0.000 0.000 0.000) 0.000 2.242 ( 0.000 0.000 0.000) 0.000 2.251 ( 0.000 0.000 0.000) 0.000 2.278 ( 0.000 0.000 0.000) 0.000 2.296 ( 0.000 0.000 0.000) 0.000 2.319 ( 0.000 0.000 0.000) 0.000 2.326 ( 0.000 0.000 0.000) 0.000 2.359 ( 0.000 0.000 0.000) 0.000 2.367 ( 0.000 0.000 0.000) 0.000 2.444 ( 0.000 0.000 0.000) 0.000 2.808 ( 0.000 0.000 0.000) 0.000 2.835 ( 0.000 0.000 0.000) 0.000 2.852 ( 0.000 0.000 0.000) 0.000 2.900 ( 0.000 0.000 0.000) 0.000 4.092 ( 0.000 0.000 0.000) 0.000 4.105 ( 0.000 0.000 0.000) 0.000 4.106 ( 0.000 0.000 0.000) 0.000 4.119 ( 0.000 0.000 0.000) 0.000 6.380 ( 0.000 0.000 0.000) 0.000 6.413 ( 0.000 0.000 0.000) 0.000 6.439 ( 0.000 0.000 0.000) 0.000 6.450 ( 0.000 0.000 0.000) 0.000 6.493 ( 0.000 0.000 0.000) 0.000 6.568 ( 0.000 0.000 0.000) 0.000 6.581 ( 0.000 0.000 0.000) 0.000 6.652 ( 0.000 0.000 0.000) 0.000 6.682 ( 0.000 0.000 0.000) 0.000 6.695 ( 0.000 0.000 0.000) 0.000 6.699 ( 0.000 0.000 0.000) 0.000 6.804 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/40) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-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 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.109 ( 6.514 0.000 -4.876) 8.137 0.154 ( 6.734 0.000 9.241) 11.434 0.308 ( 15.218 0.000 -6.860) 16.693 0.417 ( -2.128 0.000 5.850) 6.225 0.437 ( -2.012 0.000 4.666) 5.081 0.519 ( 2.409 0.000 -4.856) 5.421 0.569 ( 2.724 0.000 -5.120) 5.799 0.656 ( -1.624 0.000 3.696) 4.037 0.656 ( -1.041 0.000 3.329) 3.488 0.737 ( -0.831 0.000 -2.715) 2.839 0.748 ( -3.061 0.000 -1.409) 3.370 0.776 ( -0.743 0.000 2.441) 2.552 0.788 ( -0.601 0.000 -0.143) 0.618 0.826 ( 5.346 0.000 -0.995) 5.438 0.955 ( -1.243 0.000 -1.001) 1.596 0.965 ( -2.083 0.000 1.653) 2.659 0.968 ( -3.505 0.000 -2.577) 4.351 0.990 ( 1.215 0.000 -3.703) 3.898 1.066 ( 2.209 0.000 2.607) 3.417 1.082 ( -0.706 0.000 1.347) 1.521 1.123 ( 0.042 0.000 -1.207) 1.208 1.131 ( 1.597 0.000 1.380) 2.111 1.179 ( 2.875 0.000 3.262) 4.348 1.187 ( -4.807 0.000 -1.798) 5.132 1.468 ( 3.277 0.000 -0.218) 3.284 1.470 ( 0.971 0.000 -1.963) 2.190 1.563 ( -1.059 0.000 0.480) 1.163 1.565 ( -3.285 0.000 0.175) 3.290 1.596 ( -1.918 0.000 -0.048) 1.918 1.620 ( 0.354 0.000 -0.533) 0.640 1.626 ( -0.154 0.000 -0.475) 0.500 1.732 ( -2.579 0.000 0.120) 2.582 1.874 ( 2.247 0.000 1.397) 2.646 1.941 ( 0.070 0.000 -2.115) 2.116 1.956 ( 0.193 0.000 -0.828) 0.850 2.039 ( 1.296 0.000 -0.816) 1.531 2.061 ( 1.600 0.000 0.467) 1.666 2.067 ( 1.221 0.000 -1.456) 1.901 2.091 ( 0.774 0.000 0.664) 1.020 2.121 ( 0.829 0.000 -0.226) 0.859 2.123 ( -0.092 0.000 -1.685) 1.687 2.173 ( -0.477 0.000 0.040) 0.479 2.189 ( 0.857 0.000 -0.006) 0.857 2.223 ( -2.117 0.000 -0.866) 2.287 2.243 ( 0.042 0.000 0.602) 0.604 2.276 ( -1.297 0.000 0.361) 1.346 2.291 ( 0.764 0.000 -0.069) 0.767 2.298 ( -3.365 0.000 0.135) 3.368 2.327 ( 0.700 0.000 -1.962) 2.083 2.375 ( 1.515 0.000 0.904) 1.764 2.478 ( 1.517 0.000 1.273) 1.980 2.507 ( -1.434 0.000 -0.446) 1.502 2.827 ( 1.849 0.000 -0.752) 1.996 2.854 ( 1.758 0.000 -0.194) 1.768 2.916 ( 1.556 0.000 -1.287) 2.019 3.141 ( -1.952 0.000 4.468) 4.875 4.093 ( 0.077 0.000 -0.202) 0.217 4.105 ( 0.052 0.000 0.167) 0.175 4.106 ( -0.013 0.000 0.302) 0.302 4.119 ( -0.003 0.000 -0.268) 0.268 6.384 ( -0.365 0.000 -0.655) 0.750 6.434 ( -0.999 0.000 -1.131) 1.509 6.437 ( 1.947 0.000 -2.402) 3.092 6.491 ( -0.656 0.000 1.477) 1.616 6.556 ( -0.865 0.000 1.745) 1.948 6.588 ( 0.591 0.000 -1.419) 1.538 6.643 ( -0.949 0.000 0.378) 1.022 6.655 ( -1.581 0.000 1.580) 2.235 6.685 ( 0.354 0.000 -1.335) 1.381 6.716 ( 0.868 0.000 1.279) 1.546 6.779 ( 0.215 0.000 -1.554) 1.569 6.791 ( -1.112 0.000 0.684) 1.306 ======================= Grid point 2 (3/40) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-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 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.256 ( 8.221 0.000 -3.185) 8.816 0.282 ( 4.549 0.000 4.875) 6.668 0.404 ( -1.008 0.000 4.532) 4.643 0.434 ( 2.482 0.000 1.658) 2.985 0.551 ( 1.353 0.000 -2.955) 3.250 0.557 ( -4.605 0.000 -1.814) 4.949 0.581 ( 9.524 0.000 -4.918) 10.719 0.644 ( 1.694 0.000 -0.254) 1.713 0.647 ( -0.321 0.000 2.195) 2.218 0.703 ( 0.999 0.000 -0.183) 1.015 0.707 ( -0.941 0.000 0.916) 1.313 0.768 ( -1.403 0.000 -1.262) 1.887 0.799 ( 1.932 0.000 0.440) 1.982 0.903 ( -2.870 0.000 -2.305) 3.680 0.908 ( 1.964 0.000 4.107) 4.553 0.919 ( -1.446 0.000 0.569) 1.554 0.947 ( 0.300 0.000 -0.596) 0.667 1.004 ( -0.460 0.000 -1.504) 1.573 1.047 ( -2.473 0.000 2.205) 3.314 1.059 ( -4.149 0.000 -4.298) 5.974 1.110 ( -1.156 0.000 -0.064) 1.157 1.141 ( 1.952 0.000 -0.213) 1.964 1.156 ( 0.827 0.000 1.483) 1.698 1.230 ( 1.268 0.000 2.766) 3.043 1.456 ( -2.002 0.000 -3.034) 3.635 1.484 ( -1.948 0.000 -0.600) 2.038 1.518 ( -0.547 0.000 0.612) 0.821 1.564 ( 0.908 0.000 0.295) 0.954 1.587 ( 1.381 0.000 1.195) 1.826 1.621 ( -0.073 0.000 1.268) 1.270 1.631 ( 0.399 0.000 -1.174) 1.240 1.684 ( -1.759 0.000 -0.176) 1.768 1.926 ( 2.403 0.000 0.809) 2.536 1.954 ( 1.397 0.000 -1.838) 2.309 1.964 ( 0.736 0.000 -0.187) 0.760 2.058 ( -1.262 0.000 0.837) 1.514 2.064 ( 0.141 0.000 -0.994) 1.004 2.083 ( 1.623 0.000 0.617) 1.736 2.103 ( -1.498 0.000 -1.751) 2.304 2.136 ( 0.376 0.000 -0.551) 0.667 2.142 ( 2.778 0.000 -0.420) 2.810 2.185 ( -0.725 0.000 -0.537) 0.902 2.188 ( 1.702 0.000 1.102) 2.027 2.207 ( 0.485 0.000 0.171) 0.514 2.224 ( -3.401 0.000 0.007) 3.401 2.243 ( -0.390 0.000 0.615) 0.728 2.255 ( -0.704 0.000 -0.053) 0.706 2.306 ( 0.685 0.000 -0.039) 0.686 2.335 ( 0.344 0.000 -2.260) 2.286 2.395 ( 0.146 0.000 1.759) 1.765 2.467 ( -2.335 0.000 1.865) 2.989 2.485 ( -0.588 0.000 -0.344) 0.681 2.869 ( 2.017 0.000 0.114) 2.020 2.896 ( 2.175 0.000 -0.360) 2.205 2.950 ( 1.708 0.000 -1.434) 2.230 3.099 ( -2.293 0.000 1.792) 2.911 4.094 ( 0.059 0.000 -0.214) 0.222 4.106 ( -0.025 0.000 0.312) 0.313 4.107 ( 0.046 0.000 0.182) 0.188 4.118 ( 0.005 0.000 -0.290) 0.290 6.379 ( -0.092 0.000 0.023) 0.094 6.421 ( 0.029 0.000 -1.304) 1.304 6.466 ( -1.829 0.000 1.299) 2.243 6.475 ( 1.930 0.000 -1.926) 2.727 6.546 ( -0.331 0.000 1.311) 1.352 6.596 ( 0.256 0.000 -0.628) 0.678 6.616 ( -1.561 0.000 1.134) 1.930 6.632 ( -0.838 0.000 0.557) 1.006 6.690 ( 0.269 0.000 -1.529) 1.552 6.731 ( 0.418 0.000 0.881) 0.975 6.771 ( -0.816 0.000 0.753) 1.110 6.781 ( 0.155 0.000 -0.728) 0.744 ======================= Grid point 3 (4/40) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-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 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.330 ( 0.000 0.000 0.000) 0.000 0.392 ( -0.000 0.000 0.000) 0.000 0.403 ( 0.000 0.000 0.000) 0.000 0.438 ( 0.000 0.000 0.000) 0.000 0.480 ( -0.000 0.000 -0.000) 0.000 0.576 ( 0.000 0.000 0.000) 0.000 0.586 ( -0.000 0.000 -0.000) 0.000 0.642 ( 0.000 0.000 0.000) 0.000 0.707 ( 0.000 0.000 0.000) 0.000 0.733 ( 0.000 0.000 -0.000) 0.000 0.737 ( 0.000 0.000 -0.000) 0.000 0.799 ( 0.000 0.000 0.000) 0.000 0.819 ( -0.000 0.000 0.000) 0.000 0.825 ( 0.000 0.000 -0.000) 0.000 0.902 ( 0.000 0.000 -0.000) 0.000 0.954 ( 0.000 0.000 -0.000) 0.000 0.961 ( 0.000 0.000 0.000) 0.000 0.973 ( 0.000 0.000 0.000) 0.000 0.978 ( 0.000 0.000 0.000) 0.000 1.015 ( 0.000 0.000 0.000) 0.000 1.109 ( 0.000 0.000 0.000) 0.000 1.163 ( 0.000 0.000 -0.000) 0.000 1.171 ( 0.000 0.000 0.000) 0.000 1.237 ( 0.000 0.000 0.000) 0.000 1.427 ( 0.000 0.000 -0.000) 0.000 1.464 ( 0.000 0.000 0.000) 0.000 1.509 ( 0.000 0.000 0.000) 0.000 1.568 ( 0.000 0.000 0.000) 0.000 1.620 ( 0.000 0.000 0.000) 0.000 1.624 ( -0.000 0.000 -0.000) 0.000 1.635 ( 0.000 0.000 -0.000) 0.000 1.662 ( 0.000 0.000 -0.000) 0.000 1.956 ( 0.000 0.000 0.000) 0.000 1.969 ( 0.000 0.000 0.000) 0.000 1.982 ( 0.000 0.000 -0.000) 0.000 2.041 ( 0.000 0.000 -0.000) 0.000 2.054 ( 0.000 0.000 0.000) 0.000 2.075 ( 0.000 0.000 0.000) 0.000 2.127 ( -0.000 0.000 0.000) 0.000 2.128 ( 0.000 0.000 -0.000) 0.000 2.167 ( 0.000 0.000 -0.000) 0.000 2.174 ( -0.000 0.000 -0.000) 0.000 2.190 ( 0.000 0.000 -0.000) 0.000 2.213 ( 0.000 0.000 -0.000) 0.000 2.220 ( 0.000 0.000 -0.000) 0.000 2.233 ( -0.000 0.000 0.000) 0.000 2.250 ( 0.000 0.000 0.000) 0.000 2.314 ( 0.000 0.000 0.000) 0.000 2.336 ( 0.000 0.000 -0.000) 0.000 2.393 ( 0.000 0.000 0.000) 0.000 2.439 ( 0.000 0.000 -0.000) 0.000 2.475 ( 0.000 0.000 -0.000) 0.000 2.892 ( 0.000 0.000 0.000) 0.000 2.923 ( 0.000 0.000 0.000) 0.000 2.968 ( 0.000 0.000 -0.000) 0.000 3.072 ( 0.000 0.000 -0.000) 0.000 4.094 ( 0.000 0.000 -0.000) 0.000 4.106 ( 0.000 0.000 0.000) 0.000 4.107 ( 0.000 0.000 0.000) 0.000 4.118 ( 0.000 0.000 -0.000) 0.000 6.379 ( 0.000 0.000 -0.000) 0.000 6.433 ( 0.000 0.000 -0.000) 0.000 6.434 ( 0.000 0.000 0.000) 0.000 6.497 ( 0.000 0.000 -0.000) 0.000 6.544 ( 0.000 0.000 0.000) 0.000 6.597 ( 0.000 0.000 -0.000) 0.000 6.598 ( 0.000 0.000 0.000) 0.000 6.624 ( 0.000 0.000 -0.000) 0.000 6.691 ( 0.000 0.000 -0.000) 0.000 6.735 ( 0.000 0.000 -0.000) 0.000 6.763 ( 0.000 0.000 -0.000) 0.000 6.782 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 7 (5/40) ======================= q-point: ( 0.00 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-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 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.135 ( 0.000 5.233 0.000) 5.233 0.200 ( 0.000 8.818 0.000) 8.818 0.291 ( 0.000 11.094 0.000) 11.094 0.476 ( 0.000 2.301 0.000) 2.301 0.492 ( 0.000 0.688 0.000) 0.688 0.546 ( 0.000 2.229 0.000) 2.229 0.554 ( 0.000 6.054 0.000) 6.054 0.651 ( 0.000 -1.034 0.000) 1.034 0.667 ( 0.000 -2.227 0.000) 2.227 0.722 ( 0.000 -0.357 0.000) 0.357 0.753 ( 0.000 -1.096 0.000) 1.096 0.780 ( 0.000 -1.278 0.000) 1.278 0.788 ( 0.000 3.296 0.000) 3.296 0.833 ( 0.000 1.398 0.000) 1.398 0.951 ( 0.000 -1.421 0.000) 1.421 0.977 ( 0.000 -0.896 0.000) 0.896 0.983 ( 0.000 -0.204 0.000) 0.204 0.999 ( 0.000 -2.296 0.000) 2.296 1.057 ( 0.000 -0.227 0.000) 0.227 1.062 ( 0.000 1.215 0.000) 1.215 1.100 ( 0.000 -0.950 0.000) 0.950 1.138 ( 0.000 0.577 0.000) 0.577 1.173 ( 0.000 2.806 0.000) 2.806 1.246 ( 0.000 -0.406 0.000) 0.406 1.408 ( 0.000 -0.976 0.000) 0.976 1.444 ( 0.000 -1.049 0.000) 1.049 1.564 ( 0.000 -2.506 0.000) 2.506 1.574 ( 0.000 -1.370 0.000) 1.370 1.597 ( 0.000 1.543 0.000) 1.543 1.643 ( 0.000 0.580 0.000) 0.580 1.692 ( 0.000 2.811 0.000) 2.811 1.756 ( 0.000 0.541 0.000) 0.541 1.867 ( 0.000 0.817 0.000) 0.817 1.942 ( 0.000 -0.129 0.000) 0.129 1.956 ( 0.000 0.391 0.000) 0.391 2.016 ( 0.000 -0.930 0.000) 0.930 2.021 ( 0.000 -0.882 0.000) 0.882 2.057 ( 0.000 0.221 0.000) 0.221 2.059 ( 0.000 -0.924 0.000) 0.924 2.085 ( 0.000 -2.269 0.000) 2.269 2.131 ( 0.000 0.500 0.000) 0.500 2.179 ( 0.000 -0.075 0.000) 0.075 2.179 ( 0.000 -0.325 0.000) 0.325 2.236 ( 0.000 0.014 0.000) 0.014 2.254 ( 0.000 -1.555 0.000) 1.555 2.258 ( 0.000 0.258 0.000) 0.258 2.302 ( 0.000 -0.713 0.000) 0.713 2.303 ( 0.000 0.687 0.000) 0.687 2.364 ( 0.000 0.221 0.000) 0.221 2.392 ( 0.000 1.079 0.000) 1.079 2.410 ( 0.000 -2.627 0.000) 2.627 2.431 ( 0.000 -0.273 0.000) 0.273 2.813 ( 0.000 0.464 0.000) 0.464 2.842 ( 0.000 0.513 0.000) 0.513 2.863 ( 0.000 0.943 0.000) 0.943 2.989 ( 0.000 -1.358 0.000) 1.358 4.089 ( 0.000 -0.179 0.000) 0.179 4.104 ( 0.000 -0.084 0.000) 0.084 4.108 ( 0.000 0.119 0.000) 0.119 4.118 ( 0.000 -0.108 0.000) 0.108 6.390 ( 0.000 0.764 0.000) 0.764 6.413 ( 0.000 0.067 0.000) 0.067 6.418 ( 0.000 -0.947 0.000) 0.947 6.456 ( 0.000 0.145 0.000) 0.145 6.477 ( 0.000 -1.373 0.000) 1.373 6.562 ( 0.000 -2.137 0.000) 2.137 6.572 ( 0.000 -1.259 0.000) 1.259 6.670 ( 0.000 -2.049 0.000) 2.049 6.694 ( 0.000 1.028 0.000) 1.028 6.708 ( 0.000 3.301 0.000) 3.301 6.847 ( 0.000 3.010 0.000) 3.010 6.969 ( 0.000 -0.632 0.000) 0.632 ======================= Grid point 8 (6/40) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-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 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.178 ( 2.451 5.670 -1.451) 6.345 0.238 ( 2.458 5.360 5.941) 8.370 0.377 ( 7.031 2.360 -4.373) 8.610 0.471 ( 1.843 6.829 1.287) 7.189 0.491 ( -0.648 4.733 2.628) 5.452 0.557 ( 2.872 0.266 -3.337) 4.411 0.603 ( 1.449 4.672 -2.356) 5.430 0.638 ( -0.557 -0.583 4.912) 4.978 0.679 ( -0.597 -2.360 -3.173) 3.999 0.688 ( -1.845 1.558 2.341) 3.364 0.749 ( -0.460 -0.576 -0.623) 0.965 0.769 ( 1.386 -0.882 -0.388) 1.688 0.791 ( -1.712 0.232 1.065) 2.029 0.848 ( 2.415 1.264 -0.780) 2.835 0.936 ( -2.429 -1.349 -1.273) 3.056 0.958 ( 0.322 0.177 -2.175) 2.206 0.966 ( -1.696 -0.164 1.169) 2.066 1.023 ( -0.656 1.057 -1.837) 2.219 1.031 ( 1.442 -2.434 2.533) 3.797 1.075 ( -0.568 -0.313 1.018) 1.206 1.116 ( 0.679 -0.573 -0.822) 1.211 1.157 ( 1.513 0.941 0.533) 1.860 1.189 ( 1.338 1.242 2.595) 3.173 1.197 ( -3.626 0.837 -1.657) 4.074 1.444 ( 1.755 -1.451 -0.887) 2.444 1.464 ( 2.531 -1.069 0.103) 2.750 1.539 ( -1.646 -1.650 -0.156) 2.336 1.565 ( -2.497 -0.001 -1.266) 2.799 1.594 ( 0.726 -0.958 1.169) 1.676 1.609 ( -2.256 1.050 0.319) 2.509 1.670 ( -1.622 2.185 -0.477) 2.762 1.735 ( -2.052 0.318 0.315) 2.101 1.886 ( 1.913 0.959 1.037) 2.379 1.936 ( -0.039 -0.231 -1.942) 1.956 1.961 ( 0.521 0.498 -0.578) 0.924 2.026 ( 1.134 -0.982 -0.417) 1.556 2.048 ( 1.116 -1.303 -0.224) 1.731 2.055 ( 0.900 -0.545 0.595) 1.209 2.091 ( 1.739 -0.444 0.774) 1.954 2.098 ( 1.367 -1.587 0.124) 2.098 2.129 ( -0.022 0.375 -1.615) 1.658 2.169 ( -0.589 -0.145 0.103) 0.615 2.184 ( 0.231 -0.609 -0.242) 0.695 2.220 ( -1.008 0.390 -0.817) 1.355 2.254 ( -0.111 0.392 0.534) 0.672 2.263 ( 0.024 -0.730 -0.053) 0.732 2.289 ( -1.224 -0.448 0.966) 1.622 2.302 ( -1.586 0.529 -0.525) 1.752 2.327 ( 0.725 0.018 0.083) 0.730 2.393 ( -0.071 0.734 -0.180) 0.759 2.436 ( 1.162 -2.339 0.862) 2.751 2.497 ( 1.358 -1.430 -0.294) 1.994 2.827 ( 1.291 0.191 -0.550) 1.416 2.859 ( 1.842 0.207 -0.257) 1.871 2.903 ( 2.322 -0.398 -0.189) 2.363 3.036 ( 2.612 -4.553 1.783) 5.544 4.090 ( 0.104 -0.158 -0.137) 0.234 4.103 ( -0.073 -0.189 0.201) 0.285 4.108 ( -0.044 0.097 0.171) 0.201 4.118 ( -0.022 -0.078 -0.230) 0.244 6.388 ( -0.389 0.379 0.094) 0.552 6.419 ( -0.179 -0.962 -2.129) 2.343 6.430 ( 0.844 -0.895 -1.027) 1.602 6.467 ( 0.804 -2.045 0.218) 2.208 6.488 ( 0.541 -1.369 2.582) 2.972 6.554 ( 0.221 -2.310 -0.439) 2.361 6.621 ( 3.378 -1.230 -0.129) 3.597 6.660 ( -0.750 -0.320 0.656) 1.046 6.684 ( -0.903 2.064 0.226) 2.264 6.724 ( 1.233 0.804 -0.480) 1.548 6.827 ( -1.856 2.537 0.610) 3.202 6.890 ( -5.207 3.100 -0.519) 6.082 ======================= Grid point 9 (7/40) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-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 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.240 ( 4.249 1.012 -1.950) 4.784 0.322 ( 3.685 3.200 3.349) 5.919 0.422 ( 0.432 1.797 1.228) 2.219 0.499 ( 1.813 4.639 1.403) 5.174 0.546 ( -3.361 0.157 -3.180) 4.630 0.582 ( 0.144 1.415 0.107) 1.426 0.628 ( 3.475 1.416 1.577) 4.070 0.638 ( 0.456 -0.859 -1.208) 1.551 0.661 ( 2.835 1.659 -0.735) 3.366 0.705 ( 1.642 4.271 0.110) 4.577 0.758 ( 0.757 1.737 -1.017) 2.150 0.781 ( 1.064 1.359 0.406) 1.774 0.793 ( 1.096 -0.554 0.226) 1.249 0.891 ( -0.318 -0.738 -1.694) 1.876 0.892 ( -0.549 -2.328 -0.203) 2.400 0.940 ( -0.403 1.567 2.550) 3.020 0.950 ( 0.081 0.955 -0.112) 0.965 1.006 ( -1.512 -0.159 -1.084) 1.867 1.042 ( -1.236 -1.816 -1.393) 2.601 1.059 ( -1.428 0.821 1.495) 2.224 1.116 ( 0.018 -0.602 -1.716) 1.819 1.126 ( -1.919 1.308 0.282) 2.339 1.177 ( -0.116 0.456 0.322) 0.570 1.226 ( 1.474 -0.178 2.623) 3.014 1.449 ( -0.728 -0.709 -2.585) 2.778 1.487 ( -3.178 0.193 -0.212) 3.191 1.500 ( 0.195 -1.126 0.068) 1.144 1.556 ( 2.675 -0.856 1.160) 3.039 1.585 ( -0.330 -0.086 0.382) 0.513 1.610 ( 0.438 -1.335 0.166) 1.415 1.639 ( -1.110 1.038 0.551) 1.616 1.692 ( -1.919 0.425 -0.639) 2.066 1.926 ( 1.444 0.099 0.618) 1.574 1.947 ( 1.408 -0.515 -2.552) 2.960 1.981 ( 1.408 1.271 0.388) 1.936 2.034 ( -0.114 -1.067 0.851) 1.369 2.068 ( -0.117 -0.837 0.064) 0.848 2.077 ( 1.944 -0.225 0.048) 1.958 2.110 ( -0.923 0.404 -1.249) 1.605 2.132 ( 0.954 -0.614 -0.594) 1.281 2.140 ( 2.295 -0.080 0.032) 2.297 2.165 ( 0.279 -0.569 1.231) 1.385 2.184 ( 0.476 -0.624 -0.803) 1.122 2.212 ( -0.252 0.270 0.213) 0.426 2.223 ( -2.558 -0.420 0.292) 2.608 2.249 ( -1.085 0.450 0.266) 1.204 2.261 ( -0.186 0.311 -0.041) 0.365 2.305 ( 0.647 -0.006 -0.253) 0.695 2.343 ( 0.237 0.736 -1.217) 1.442 2.390 ( -0.127 -0.365 0.977) 1.050 2.434 ( -1.398 -2.096 0.714) 2.619 2.485 ( -1.524 -0.831 0.214) 1.749 2.864 ( 2.065 -0.268 -0.109) 2.085 2.895 ( 1.567 -0.174 -0.319) 1.609 2.945 ( 1.816 -0.250 -0.900) 2.042 3.059 ( -0.216 -2.893 1.316) 3.185 4.092 ( 0.115 -0.079 -0.145) 0.201 4.102 ( 0.009 -0.287 0.207) 0.354 4.107 ( -0.073 0.001 0.220) 0.231 4.116 ( -0.077 -0.115 -0.286) 0.318 6.375 ( -0.784 -0.497 -0.602) 1.106 6.412 ( 0.379 -0.534 -0.762) 1.005 6.448 ( -0.260 -0.723 -0.263) 0.812 6.470 ( 0.704 -0.869 -0.066) 1.121 6.501 ( 0.272 -2.746 1.517) 3.149 6.564 ( 0.546 -1.986 0.211) 2.071 6.649 ( -0.403 0.955 0.321) 1.085 6.659 ( -1.377 2.822 -0.006) 3.140 6.682 ( 2.457 -0.211 -0.903) 2.626 6.748 ( 1.013 -0.441 0.008) 1.105 6.785 ( -2.184 1.883 1.109) 3.090 6.810 ( -2.494 2.342 -0.623) 3.478 ======================= Grid point 10 (8/40) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-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 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.285 ( 0.000 -1.809 0.000) 1.809 0.379 ( 0.000 1.577 0.000) 1.577 0.430 ( 0.000 2.635 0.000) 2.635 0.501 ( 0.000 4.313 0.000) 4.313 0.506 ( 0.000 1.800 0.000) 1.800 0.582 ( 0.000 -0.007 0.000) 0.007 0.637 ( 0.000 0.203 0.000) 0.203 0.642 ( -0.000 0.770 -0.000) 0.770 0.711 ( 0.000 3.843 -0.000) 3.843 0.736 ( 0.000 -1.927 -0.000) 1.927 0.780 ( 0.000 2.165 -0.000) 2.165 0.799 ( 0.000 -0.267 -0.000) 0.267 0.829 ( -0.000 2.781 0.000) 2.781 0.850 ( 0.000 1.808 0.000) 1.808 0.882 ( 0.000 -1.752 -0.000) 1.752 0.962 ( -0.000 -0.768 -0.000) 0.768 0.971 ( 0.000 1.336 0.000) 1.336 0.980 ( 0.000 1.050 0.000) 1.050 0.993 ( 0.000 0.925 0.000) 0.925 1.030 ( 0.000 0.989 -0.000) 0.989 1.106 ( 0.000 0.549 -0.000) 0.549 1.135 ( 0.000 -2.197 -0.000) 2.197 1.164 ( -0.000 -0.560 0.000) 0.560 1.244 ( 0.000 0.235 -0.000) 0.235 1.430 ( 0.000 0.394 -0.000) 0.394 1.456 ( 0.000 -0.539 0.000) 0.539 1.501 ( 0.000 -0.675 0.000) 0.675 1.574 ( 0.000 0.345 -0.000) 0.345 1.605 ( 0.000 -1.609 0.000) 1.609 1.612 ( -0.000 -0.689 -0.000) 0.689 1.634 ( 0.000 -0.096 -0.000) 0.096 1.663 ( 0.000 0.070 -0.000) 0.070 1.940 ( 0.000 -0.501 0.000) 0.501 1.966 ( 0.000 -1.118 0.000) 1.118 2.001 ( 0.000 1.749 0.000) 1.749 2.042 ( -0.000 0.006 -0.000) 0.006 2.056 ( 0.000 -0.104 -0.000) 0.104 2.080 ( 0.000 0.401 0.000) 0.401 2.128 ( -0.000 0.098 0.000) 0.098 2.129 ( 0.000 -0.137 -0.000) 0.137 2.156 ( 0.000 -0.678 -0.000) 0.678 2.174 ( 0.000 0.014 -0.000) 0.014 2.186 ( 0.000 -0.365 -0.000) 0.365 2.200 ( 0.000 -0.628 0.000) 0.628 2.226 ( 0.000 -0.596 -0.000) 0.596 2.227 ( -0.000 0.443 0.000) 0.443 2.260 ( 0.000 0.380 0.000) 0.380 2.315 ( 0.000 0.056 0.000) 0.056 2.338 ( 0.000 0.231 -0.000) 0.231 2.390 ( 0.000 -0.203 -0.000) 0.203 2.411 ( 0.000 -1.862 0.000) 1.862 2.466 ( 0.000 -1.203 -0.000) 1.203 2.889 ( 0.000 -0.199 0.000) 0.199 2.912 ( 0.000 -0.773 0.000) 0.773 2.965 ( 0.000 -0.195 -0.000) 0.195 3.053 ( 0.000 -1.532 -0.000) 1.532 4.093 ( 0.000 -0.046 -0.000) 0.046 4.103 ( 0.000 -0.232 0.000) 0.232 4.107 ( 0.000 -0.027 0.000) 0.027 4.115 ( 0.000 -0.237 -0.000) 0.237 6.365 ( 0.000 -1.029 0.000) 1.029 6.424 ( 0.000 -0.706 0.000) 0.706 6.433 ( 0.000 0.383 0.000) 0.383 6.483 ( 0.000 -1.156 0.000) 1.156 6.504 ( 0.000 -2.873 -0.000) 2.873 6.571 ( 0.000 -1.863 0.000) 1.863 6.640 ( 0.000 3.239 -0.000) 3.239 6.645 ( 0.000 1.328 0.000) 1.328 6.715 ( 0.000 1.730 -0.000) 1.730 6.744 ( 0.000 -0.848 -0.000) 0.848 6.776 ( -0.000 2.155 -0.000) 2.155 6.778 ( 0.000 -0.194 0.000) 0.194 ======================= Grid point 14 (9/40) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-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 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.230 ( 0.000 3.962 0.000) 3.962 0.371 ( 0.000 6.730 0.000) 6.730 0.378 ( 0.000 -1.534 0.000) 1.534 0.552 ( 0.000 -1.797 0.000) 1.797 0.571 ( 0.000 4.607 0.000) 4.607 0.599 ( 0.000 3.549 0.000) 3.549 0.623 ( 0.000 5.099 0.000) 5.099 0.648 ( 0.000 0.968 0.000) 0.968 0.707 ( 0.000 1.671 0.000) 1.671 0.728 ( 0.000 2.749 0.000) 2.749 0.742 ( 0.000 0.327 0.000) 0.327 0.744 ( 0.000 -0.703 0.000) 0.703 0.821 ( 0.000 0.589 0.000) 0.589 0.876 ( 0.000 0.494 0.000) 0.494 0.908 ( 0.000 -2.514 0.000) 2.514 0.921 ( 0.000 -3.789 0.000) 3.789 0.977 ( 0.000 -0.127 0.000) 0.127 0.982 ( 0.000 0.534 0.000) 0.534 1.050 ( 0.000 0.092 0.000) 0.092 1.072 ( 0.000 -0.246 0.000) 0.246 1.088 ( 0.000 0.052 0.000) 0.052 1.139 ( 0.000 -0.676 0.000) 0.676 1.223 ( 0.000 1.516 0.000) 1.516 1.238 ( 0.000 -0.179 0.000) 0.179 1.394 ( 0.000 -0.312 0.000) 0.312 1.415 ( 0.000 -1.372 0.000) 1.372 1.523 ( 0.000 -1.102 0.000) 1.102 1.541 ( 0.000 -1.482 0.000) 1.482 1.629 ( 0.000 1.320 0.000) 1.320 1.653 ( 0.000 0.243 0.000) 0.243 1.743 ( 0.000 1.871 0.000) 1.871 1.768 ( 0.000 0.519 0.000) 0.519 1.894 ( 0.000 1.640 0.000) 1.640 1.944 ( 0.000 0.387 0.000) 0.387 1.965 ( 0.000 0.171 0.000) 0.171 1.994 ( 0.000 -1.829 0.000) 1.829 2.000 ( 0.000 -0.390 0.000) 0.390 2.022 ( 0.000 -1.967 0.000) 1.967 2.041 ( 0.000 -1.404 0.000) 1.404 2.047 ( 0.000 -1.017 0.000) 1.017 2.150 ( 0.000 1.358 0.000) 1.358 2.171 ( 0.000 -0.405 0.000) 0.405 2.174 ( 0.000 -0.133 0.000) 0.133 2.237 ( 0.000 -0.649 0.000) 0.649 2.239 ( 0.000 0.266 0.000) 0.266 2.260 ( 0.000 0.000 0.000) 0.000 2.290 ( 0.000 -0.347 0.000) 0.347 2.315 ( 0.000 -1.401 0.000) 1.401 2.338 ( 0.000 0.106 0.000) 0.106 2.393 ( 0.000 0.732 0.000) 0.732 2.396 ( 0.000 -0.661 0.000) 0.661 2.424 ( 0.000 -0.415 0.000) 0.415 2.826 ( 0.000 0.751 0.000) 0.751 2.849 ( 0.000 0.013 0.000) 0.013 2.889 ( 0.000 1.358 0.000) 1.358 2.954 ( 0.000 -1.670 0.000) 1.670 4.088 ( 0.000 0.063 0.000) 0.063 4.099 ( 0.000 -0.345 0.000) 0.345 4.110 ( 0.000 0.066 0.000) 0.066 4.115 ( 0.000 -0.099 0.000) 0.099 6.393 ( 0.000 -0.083 0.000) 0.083 6.421 ( 0.000 0.707 0.000) 0.707 6.427 ( 0.000 1.281 0.000) 1.281 6.440 ( 0.000 -1.910 0.000) 1.910 6.461 ( 0.000 0.534 0.000) 0.534 6.517 ( 0.000 -1.980 0.000) 1.980 6.538 ( 0.000 -1.244 0.000) 1.244 6.609 ( 0.000 -3.229 0.000) 3.229 6.738 ( 0.000 2.524 0.000) 2.524 6.773 ( 0.000 2.048 0.000) 2.048 6.906 ( 0.000 2.134 0.000) 2.134 6.953 ( 0.000 -0.769 0.000) 0.769 ======================= Grid point 15 (10/40) ======================= q-point: ( 0.17 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-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 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.283 ( 3.897 3.763 -1.256) 5.561 0.340 ( -1.205 3.102 3.437) 4.784 0.436 ( 4.583 3.347 -1.466) 5.862 0.525 ( -0.572 -1.347 -0.045) 1.464 0.588 ( -1.003 4.446 3.170) 5.552 0.619 ( -0.101 1.399 -2.719) 3.059 0.642 ( 0.043 -0.217 -1.235) 1.255 0.657 ( 2.844 3.677 -0.168) 4.652 0.722 ( 1.518 2.208 -1.288) 2.973 0.726 ( 0.436 1.292 -0.123) 1.369 0.748 ( 0.835 2.123 3.174) 3.909 0.760 ( 1.479 1.803 0.262) 2.347 0.791 ( -1.578 0.143 -0.231) 1.602 0.851 ( -0.907 -1.161 -2.354) 2.777 0.893 ( -1.408 -2.774 -0.327) 3.128 0.953 ( 0.208 -1.866 1.129) 2.191 0.964 ( 0.586 -0.111 0.489) 0.771 0.987 ( 0.052 -0.404 0.653) 0.770 1.033 ( -0.947 0.813 -0.465) 1.332 1.078 ( -0.395 0.141 0.832) 0.932 1.104 ( 1.192 -0.424 -0.879) 1.540 1.151 ( 0.932 -1.296 0.155) 1.604 1.212 ( -1.309 0.918 -0.565) 1.696 1.225 ( -0.559 0.999 0.313) 1.187 1.416 ( 1.396 -0.915 -0.181) 1.679 1.434 ( 1.885 -1.428 0.234) 2.376 1.513 ( -0.491 -0.597 -0.299) 0.828 1.541 ( -0.296 -1.584 -0.987) 1.890 1.601 ( -2.313 1.038 1.179) 2.796 1.626 ( -2.286 0.300 0.679) 2.404 1.711 ( -2.510 1.617 -0.579) 3.041 1.743 ( -2.166 0.232 0.062) 2.179 1.912 ( 1.245 1.375 0.365) 1.890 1.935 ( -0.282 0.109 -1.794) 1.819 1.973 ( 1.038 0.342 -0.370) 1.154 2.004 ( 0.442 -0.881 0.435) 1.078 2.021 ( 1.833 -1.282 1.080) 2.484 2.032 ( 0.599 -1.611 -0.258) 1.738 2.056 ( 2.228 -0.881 0.280) 2.412 2.081 ( 2.474 -1.086 0.198) 2.709 2.144 ( -0.433 1.069 -0.800) 1.404 2.168 ( -0.408 -0.016 0.112) 0.423 2.175 ( 0.195 -0.037 -0.012) 0.199 2.229 ( -1.036 -0.274 -0.006) 1.072 2.247 ( -0.455 -0.844 0.234) 0.987 2.254 ( 0.231 -0.146 0.177) 0.326 2.281 ( -1.135 0.014 0.628) 1.298 2.303 ( -0.329 -0.455 -0.660) 0.866 2.339 ( 0.937 1.134 0.465) 1.543 2.393 ( -0.371 -0.671 0.239) 0.803 2.408 ( 0.640 -0.089 -0.263) 0.698 2.458 ( 1.430 -1.837 -0.493) 2.380 2.836 ( 0.895 0.639 -0.384) 1.165 2.860 ( 1.285 -0.152 0.044) 1.295 2.910 ( 1.761 0.816 0.013) 1.941 2.971 ( 1.483 -2.117 0.356) 2.609 4.088 ( 0.100 0.037 -0.071) 0.128 4.098 ( -0.128 -0.281 0.169) 0.352 4.110 ( -0.036 0.099 0.053) 0.118 4.116 ( 0.037 -0.078 -0.129) 0.155 6.393 ( 0.101 -0.059 0.283) 0.306 6.400 ( -1.698 -0.145 -1.912) 2.561 6.427 ( 0.519 0.112 -0.515) 0.740 6.445 ( 0.482 -0.168 0.595) 0.784 6.471 ( -0.198 -0.298 1.483) 1.525 6.505 ( 0.268 -2.082 0.151) 2.105 6.590 ( 3.636 -1.281 -0.531) 3.891 6.624 ( 1.303 -2.343 0.454) 2.720 6.734 ( -0.464 2.536 0.167) 2.584 6.767 ( -0.442 1.752 -0.283) 1.829 6.878 ( -2.561 1.973 0.017) 3.233 6.917 ( -3.120 0.142 0.070) 3.124 ======================= Grid point 16 (11/40) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-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 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.314 ( 0.571 4.780 -0.748) 4.872 0.396 ( 4.531 2.927 1.761) 5.674 0.495 ( 0.444 4.511 -1.524) 4.782 0.527 ( 0.063 -0.836 -0.762) 1.133 0.577 ( 0.243 0.228 3.688) 3.703 0.615 ( -0.592 2.129 -1.307) 2.567 0.635 ( 2.062 1.501 -1.396) 2.907 0.669 ( -1.277 2.063 2.126) 3.226 0.708 ( -3.125 2.238 2.097) 4.378 0.753 ( 1.596 -2.385 -3.059) 4.194 0.765 ( 0.490 -1.812 1.030) 2.142 0.801 ( 1.960 2.705 -0.253) 3.349 0.830 ( 4.103 2.531 -2.703) 5.526 0.841 ( -1.098 -2.148 0.080) 2.414 0.885 ( 2.450 0.805 -0.634) 2.655 0.957 ( 0.509 -0.508 0.820) 1.091 0.961 ( -1.060 0.229 1.453) 1.814 0.997 ( 0.022 -2.072 0.576) 2.151 1.014 ( -0.442 1.383 -1.325) 1.966 1.067 ( -0.681 -0.245 0.775) 1.060 1.105 ( -1.172 -0.066 -0.818) 1.430 1.151 ( -1.005 -1.130 0.135) 1.518 1.183 ( -1.277 1.886 -0.656) 2.370 1.228 ( 0.697 0.113 1.427) 1.593 1.435 ( 0.571 -0.319 -1.469) 1.608 1.466 ( 0.867 -1.374 0.728) 1.780 1.501 ( -2.945 0.318 -1.433) 3.291 1.529 ( 1.899 -1.445 0.523) 2.443 1.577 ( -0.385 -0.231 1.030) 1.124 1.593 ( -0.492 -0.448 1.638) 1.768 1.661 ( -2.092 1.031 -0.479) 2.381 1.695 ( -2.307 -0.210 -0.964) 2.509 1.930 ( 0.511 0.211 0.308) 0.632 1.938 ( 0.694 -0.263 -2.334) 2.449 2.009 ( 2.212 1.122 0.705) 2.578 2.017 ( 0.930 -0.465 0.965) 1.419 2.041 ( 0.346 -1.307 -0.378) 1.403 2.064 ( 2.067 -1.040 0.807) 2.450 2.111 ( 2.356 -0.055 -0.040) 2.357 2.129 ( -0.706 0.590 -0.575) 1.085 2.138 ( 2.663 -0.400 0.197) 2.700 2.162 ( -0.189 0.071 0.478) 0.519 2.174 ( -0.048 -0.108 -0.438) 0.454 2.199 ( -1.831 -1.634 0.347) 2.479 2.221 ( -1.038 0.585 0.170) 1.204 2.253 ( -1.091 -0.348 -0.508) 1.252 2.268 ( -0.153 0.588 0.187) 0.636 2.303 ( 0.244 -0.421 0.007) 0.486 2.360 ( 0.475 0.709 0.020) 0.853 2.382 ( -0.385 -0.375 0.119) 0.551 2.400 ( -1.227 -0.524 -0.146) 1.342 2.450 ( -1.669 -2.022 -0.150) 2.626 2.864 ( 1.719 0.313 -0.204) 1.760 2.887 ( 1.123 -0.518 -0.216) 1.256 2.948 ( 1.720 0.516 -0.236) 1.811 3.003 ( 1.307 -2.110 0.596) 2.552 4.092 ( 0.204 0.037 -0.090) 0.226 4.097 ( 0.034 -0.186 0.226) 0.295 4.109 ( -0.089 0.153 0.075) 0.192 4.115 ( -0.150 -0.047 -0.198) 0.253 6.366 ( -1.244 0.021 -1.403) 1.875 6.399 ( 0.385 -0.709 -0.017) 0.807 6.441 ( 0.802 -1.000 -0.521) 1.383 6.452 ( 0.103 0.400 1.361) 1.423 6.462 ( -0.456 -0.688 0.578) 1.007 6.518 ( 0.654 -2.083 0.252) 2.198 6.653 ( 1.316 -0.485 0.266) 1.428 6.663 ( 3.406 -1.255 -0.612) 3.681 6.720 ( -0.809 2.632 -0.126) 2.756 6.759 ( -0.279 0.921 -0.034) 0.963 6.819 ( -2.888 1.557 0.169) 3.286 6.851 ( -2.935 0.956 0.087) 3.088 ======================= Grid point 17 (12/40) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-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 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.320 ( 0.000 4.289 0.000) 4.289 0.464 ( 0.000 5.619 -0.000) 5.619 0.479 ( 0.000 0.558 0.000) 0.558 0.535 ( -0.000 1.203 0.000) 1.203 0.569 ( 0.000 1.391 -0.000) 1.391 0.619 ( 0.000 2.705 -0.000) 2.705 0.654 ( 0.000 1.676 -0.000) 1.676 0.663 ( 0.000 1.832 0.000) 1.832 0.678 ( 0.000 -2.235 -0.000) 2.235 0.756 ( 0.000 -1.018 0.000) 1.018 0.761 ( 0.000 -2.701 0.000) 2.701 0.827 ( 0.000 -2.623 -0.000) 2.623 0.831 ( 0.000 2.349 -0.000) 2.349 0.900 ( 0.000 2.985 0.000) 2.985 0.905 ( -0.000 1.956 0.000) 1.956 0.952 ( 0.000 0.009 -0.000) 0.009 0.969 ( 0.000 -1.676 0.000) 1.676 0.980 ( 0.000 -1.767 0.000) 1.767 1.017 ( 0.000 1.825 -0.000) 1.825 1.051 ( 0.000 0.844 -0.000) 0.844 1.088 ( 0.000 -1.255 -0.000) 1.255 1.135 ( 0.000 -0.412 0.000) 0.412 1.166 ( 0.000 2.418 0.000) 2.418 1.240 ( -0.000 -0.540 -0.000) 0.540 1.447 ( 0.000 1.218 -0.000) 1.218 1.449 ( -0.000 0.017 0.000) 0.017 1.481 ( 0.000 -1.068 -0.000) 1.068 1.548 ( 0.000 -2.781 0.000) 2.781 1.585 ( 0.000 -0.019 0.000) 0.019 1.595 ( 0.000 -0.716 -0.000) 0.716 1.638 ( 0.000 0.503 -0.000) 0.503 1.662 ( 0.000 -0.294 -0.000) 0.294 1.935 ( 0.000 -0.019 0.000) 0.019 1.946 ( 0.000 -0.697 -0.000) 0.697 2.029 ( 0.000 0.462 0.000) 0.462 2.044 ( -0.000 0.693 -0.000) 0.693 2.045 ( 0.000 -0.780 0.000) 0.780 2.089 ( 0.000 0.077 -0.000) 0.077 2.113 ( 0.000 -0.742 -0.000) 0.742 2.130 ( 0.000 -0.061 0.000) 0.061 2.156 ( 0.000 0.531 -0.000) 0.531 2.174 ( 0.000 -0.155 0.000) 0.155 2.178 ( 0.000 -0.174 -0.000) 0.174 2.188 ( 0.000 -0.578 0.000) 0.578 2.213 ( 0.000 -0.462 -0.000) 0.462 2.229 ( 0.000 -0.478 0.000) 0.478 2.266 ( 0.000 0.543 0.000) 0.543 2.308 ( 0.000 -0.812 -0.000) 0.812 2.348 ( 0.000 0.653 0.000) 0.653 2.383 ( 0.000 -0.554 -0.000) 0.554 2.390 ( 0.000 0.170 0.000) 0.170 2.425 ( 0.000 -2.230 0.000) 2.230 2.887 ( 0.000 0.044 0.000) 0.044 2.897 ( 0.000 -0.519 0.000) 0.519 2.967 ( 0.000 0.457 0.000) 0.457 3.017 ( 0.000 -1.673 -0.000) 1.673 4.094 ( 0.000 0.086 -0.000) 0.086 4.098 ( 0.000 -0.151 0.000) 0.151 4.108 ( 0.000 0.152 -0.000) 0.152 4.111 ( 0.000 -0.040 0.000) 0.040 6.352 ( 0.000 0.098 0.000) 0.098 6.404 ( 0.000 -1.259 0.000) 1.259 6.451 ( 0.000 -0.540 0.000) 0.540 6.454 ( 0.000 0.332 -0.000) 0.332 6.457 ( -0.000 -1.006 0.000) 1.006 6.526 ( 0.000 -2.165 0.000) 2.165 6.668 ( 0.000 0.635 0.000) 0.635 6.708 ( 0.000 2.167 0.000) 2.167 6.714 ( 0.000 -1.152 -0.000) 1.152 6.747 ( -0.000 0.942 0.000) 0.942 6.787 ( 0.000 1.173 0.000) 1.173 6.818 ( -0.000 1.088 -0.000) 1.088 ======================= Grid point 21 (13/40) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-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 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.314 ( 0.000 -3.753 0.000) 3.753 0.314 ( 0.000 3.753 0.000) 3.753 0.481 ( 0.000 -3.729 0.000) 3.729 0.481 ( 0.000 3.729 0.000) 3.729 0.641 ( 0.000 -3.190 0.000) 3.190 0.641 ( 0.000 3.190 0.000) 3.190 0.684 ( 0.000 -2.033 0.000) 2.033 0.684 ( 0.000 2.033 0.000) 2.033 0.702 ( 0.000 -3.404 0.000) 3.404 0.702 ( 0.000 3.404 0.000) 3.404 0.793 ( 0.000 -4.238 0.000) 4.238 0.793 ( 0.000 4.238 0.000) 4.238 0.843 ( 0.000 -3.980 0.000) 3.980 0.843 ( 0.000 3.980 0.000) 3.980 0.863 ( 0.000 -0.890 0.000) 0.890 0.863 ( 0.000 0.890 0.000) 0.890 0.985 ( 0.000 -0.564 0.000) 0.564 0.985 ( 0.000 0.564 0.000) 0.564 1.061 ( 0.000 -0.650 0.000) 0.650 1.061 ( 0.000 0.650 0.000) 0.650 1.110 ( 0.000 -1.731 0.000) 1.731 1.110 ( 0.000 1.731 0.000) 1.731 1.237 ( 0.000 -0.060 0.000) 0.060 1.237 ( 0.000 0.060 0.000) 0.060 1.395 ( 0.000 -0.442 0.000) 0.442 1.395 ( 0.000 0.442 0.000) 0.442 1.518 ( 0.000 -0.504 0.000) 0.504 1.518 ( 0.000 0.504 0.000) 0.504 1.650 ( 0.000 -0.574 0.000) 0.574 1.650 ( 0.000 0.574 0.000) 0.574 1.770 ( 0.000 -0.555 0.000) 0.555 1.770 ( 0.000 0.555 0.000) 0.555 1.938 ( 0.000 -2.434 0.000) 2.434 1.938 ( 0.000 2.434 0.000) 2.434 1.959 ( 0.000 -0.918 0.000) 0.918 1.959 ( 0.000 0.918 0.000) 0.918 2.001 ( 0.000 -0.387 0.000) 0.387 2.001 ( 0.000 0.387 0.000) 0.387 2.028 ( 0.000 -0.374 0.000) 0.374 2.028 ( 0.000 0.374 0.000) 0.374 2.167 ( 0.000 -0.000 0.000) 0.000 2.167 ( 0.000 0.000 0.000) 0.000 2.196 ( 0.000 -2.359 0.000) 2.359 2.196 ( 0.000 2.359 0.000) 2.359 2.254 ( 0.000 -0.713 0.000) 0.713 2.254 ( 0.000 0.713 0.000) 0.713 2.288 ( 0.000 -0.285 0.000) 0.285 2.288 ( 0.000 0.285 0.000) 0.285 2.369 ( 0.000 -1.649 0.000) 1.649 2.369 ( 0.000 1.649 0.000) 1.649 2.411 ( 0.000 -0.763 0.000) 0.763 2.411 ( 0.000 0.763 0.000) 0.763 2.842 ( 0.000 -0.608 0.000) 0.608 2.842 ( 0.000 0.608 0.000) 0.608 2.920 ( 0.000 -1.525 0.000) 1.525 2.920 ( 0.000 1.525 0.000) 1.525 4.092 ( 0.000 -0.285 0.000) 0.285 4.092 ( 0.000 0.285 0.000) 0.285 4.113 ( 0.000 -0.154 0.000) 0.154 4.113 ( 0.000 0.154 0.000) 0.154 6.404 ( 0.000 -1.178 0.000) 1.178 6.404 ( 0.000 1.178 0.000) 1.178 6.438 ( 0.000 -0.530 0.000) 0.530 6.438 ( 0.000 0.530 0.000) 0.530 6.480 ( 0.000 -1.262 0.000) 1.262 6.480 ( 0.000 1.262 0.000) 1.262 6.546 ( 0.000 -2.159 0.000) 2.159 6.546 ( 0.000 2.159 0.000) 2.159 6.782 ( 0.000 -1.112 0.000) 1.112 6.782 ( 0.000 1.112 0.000) 1.112 6.937 ( 0.000 -0.879 0.000) 0.879 6.937 ( 0.000 0.879 0.000) 0.879 ======================= Grid point 23 (14/40) ======================= q-point: ( 0.17 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-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 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.347 ( 2.939 -1.960 -0.718) 3.605 0.347 ( 2.939 1.960 -0.718) 3.605 0.496 ( 1.120 -1.625 1.792) 2.666 0.496 ( 1.120 1.625 1.792) 2.666 0.635 ( -0.420 -1.089 -0.941) 1.500 0.635 ( -0.420 1.089 -0.941) 1.500 0.673 ( 0.039 -1.661 -0.956) 1.917 0.673 ( 0.039 1.661 -0.956) 1.917 0.721 ( 0.298 -1.195 2.400) 2.697 0.721 ( 0.298 1.195 2.400) 2.697 0.799 ( -0.176 -1.255 -2.834) 3.104 0.799 ( -0.176 1.255 -2.834) 3.104 0.830 ( -1.272 -2.215 -0.542) 2.612 0.830 ( -1.272 2.215 -0.542) 2.612 0.872 ( 2.692 -4.870 1.460) 5.753 0.872 ( 2.692 4.870 1.460) 5.753 0.982 ( -0.834 -0.986 1.042) 1.659 0.982 ( -0.834 0.986 1.042) 1.659 1.062 ( -0.279 -1.433 0.062) 1.461 1.062 ( -0.279 1.433 0.062) 1.461 1.115 ( 0.654 -1.496 -0.485) 1.703 1.115 ( 0.654 1.496 -0.485) 1.703 1.228 ( -0.677 -0.479 -0.246) 0.865 1.228 ( -0.677 0.479 -0.246) 0.865 1.411 ( 1.431 -0.524 0.050) 1.524 1.411 ( 1.431 0.524 0.050) 1.524 1.515 ( -0.187 -0.730 -0.432) 0.869 1.515 ( -0.187 0.730 -0.432) 0.869 1.621 ( -2.482 -0.680 0.904) 2.728 1.621 ( -2.482 0.680 0.904) 2.728 1.738 ( -2.617 -0.758 -0.466) 2.765 1.738 ( -2.617 0.758 -0.466) 2.765 1.936 ( -0.254 -0.419 -1.114) 1.217 1.936 ( -0.254 0.419 -1.114) 1.217 1.979 ( 1.714 -0.982 0.880) 2.162 1.979 ( 1.714 0.982 0.880) 2.162 2.011 ( 1.004 -0.549 0.248) 1.171 2.011 ( 1.004 0.549 0.248) 1.171 2.057 ( 2.637 -0.795 -0.027) 2.754 2.057 ( 2.637 0.795 -0.027) 2.754 2.165 ( -0.197 -0.403 0.089) 0.458 2.165 ( -0.197 0.403 0.089) 0.458 2.192 ( -0.697 -1.917 0.091) 2.042 2.192 ( -0.697 1.917 0.091) 2.042 2.249 ( -0.276 -0.404 0.116) 0.503 2.249 ( -0.276 0.404 0.116) 0.503 2.291 ( -0.099 -0.656 -0.145) 0.679 2.291 ( -0.099 0.656 -0.145) 0.679 2.369 ( 0.183 -1.435 0.458) 1.517 2.369 ( 0.183 1.435 0.458) 1.517 2.424 ( 0.509 -1.298 -0.633) 1.531 2.424 ( 0.509 1.298 -0.633) 1.531 2.851 ( 0.913 -0.624 -0.146) 1.116 2.851 ( 0.913 0.624 -0.146) 1.116 2.934 ( 1.355 -1.386 0.127) 1.943 2.934 ( 1.355 1.386 0.127) 1.943 4.092 ( 0.029 -0.242 0.048) 0.249 4.092 ( 0.029 0.242 0.048) 0.249 4.113 ( 0.027 -0.172 -0.034) 0.177 4.113 ( 0.027 0.172 -0.034) 0.177 6.396 ( -0.686 -0.541 -0.989) 1.319 6.396 ( -0.686 0.541 -0.989) 1.319 6.437 ( -0.146 -1.200 0.512) 1.313 6.437 ( -0.146 1.200 0.512) 1.313 6.476 ( 0.004 -0.761 0.633) 0.990 6.476 ( 0.004 0.761 0.633) 0.990 6.584 ( 2.983 -0.964 -0.219) 3.142 6.584 ( 2.983 0.964 -0.219) 3.142 6.776 ( -0.597 -0.972 0.099) 1.145 6.776 ( -0.597 0.972 0.099) 1.145 6.908 ( -2.589 -0.881 -0.036) 2.735 6.908 ( -2.589 0.881 -0.036) 2.735 ======================= Grid point 25 (15/40) ======================= q-point: ( 0.33 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-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 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.406 ( 2.418 -2.736 -0.958) 3.775 0.406 ( 2.418 2.736 -0.958) 3.775 0.524 ( 1.397 -1.216 1.688) 2.506 0.524 ( 1.397 1.216 1.688) 2.506 0.624 ( -0.779 -3.286 -0.175) 3.381 0.624 ( -0.779 3.286 -0.175) 3.381 0.675 ( -0.054 -1.490 -0.360) 1.534 0.675 ( -0.054 1.490 -0.360) 1.534 0.714 ( -0.141 -1.825 0.151) 1.837 0.714 ( -0.141 1.825 0.151) 1.837 0.775 ( -2.087 -3.287 1.013) 4.023 0.775 ( -2.087 3.287 1.013) 4.023 0.845 ( 3.188 -1.491 -2.704) 4.438 0.845 ( 3.188 1.491 -2.704) 4.438 0.929 ( 1.268 -2.701 1.091) 3.177 0.929 ( 1.268 2.701 1.091) 3.177 0.966 ( -0.330 -0.665 0.714) 1.030 0.966 ( -0.330 0.665 0.714) 1.030 1.049 ( -0.553 -1.406 -0.268) 1.534 1.049 ( -0.553 1.406 -0.268) 1.534 1.117 ( -0.696 -1.286 -0.205) 1.477 1.117 ( -0.696 1.286 -0.205) 1.477 1.220 ( -0.133 -1.037 0.073) 1.048 1.220 ( -0.133 1.037 0.073) 1.048 1.441 ( 1.333 -0.854 -0.230) 1.600 1.441 ( 1.333 0.854 -0.230) 1.600 1.507 ( -0.860 -0.510 -0.578) 1.155 1.507 ( -0.860 0.510 -0.578) 1.155 1.582 ( -0.805 -0.543 1.768) 2.017 1.582 ( -0.805 0.543 1.768) 2.017 1.683 ( -2.470 -0.904 -1.027) 2.824 1.683 ( -2.470 0.904 -1.027) 2.824 1.934 ( 0.220 -0.179 -0.901) 0.945 1.934 ( 0.220 0.179 -0.901) 0.945 2.014 ( 1.566 -0.421 0.266) 1.643 2.014 ( 1.566 0.421 0.266) 1.643 2.040 ( 1.665 -1.088 0.876) 2.173 2.040 ( 1.665 1.088 0.876) 2.173 2.120 ( 3.200 -0.811 0.196) 3.307 2.120 ( 3.200 0.811 0.196) 3.307 2.153 ( -1.257 -1.275 -0.173) 1.799 2.153 ( -1.257 1.275 -0.173) 1.799 2.175 ( -0.489 -0.238 0.037) 0.545 2.175 ( -0.489 0.238 0.037) 0.545 2.238 ( -1.046 -0.893 -0.216) 1.393 2.238 ( -1.046 0.893 -0.216) 1.393 2.286 ( -0.129 -0.965 0.228) 1.000 2.286 ( -0.129 0.965 0.228) 1.000 2.373 ( -0.016 -0.501 0.169) 0.529 2.373 ( -0.016 0.501 0.169) 0.529 2.412 ( -1.389 -1.319 -0.473) 1.973 2.412 ( -1.389 1.319 -0.473) 1.973 2.875 ( 1.278 -0.592 -0.161) 1.418 2.875 ( 1.278 0.592 -0.161) 1.418 2.967 ( 1.587 -1.266 0.142) 2.035 2.967 ( 1.587 1.266 0.142) 2.035 4.094 ( 0.156 -0.107 0.065) 0.200 4.094 ( 0.156 0.107 0.065) 0.200 4.113 ( -0.086 -0.172 -0.054) 0.200 4.113 ( -0.086 0.172 -0.054) 0.200 6.379 ( -0.690 -1.049 -0.980) 1.592 6.379 ( -0.690 1.049 -0.980) 1.592 6.439 ( 0.201 -0.834 0.954) 1.283 6.439 ( 0.201 0.834 0.954) 1.283 6.481 ( 0.297 -1.390 0.162) 1.430 6.481 ( 0.297 1.390 0.162) 1.430 6.646 ( 2.897 -0.184 -0.225) 2.912 6.646 ( 2.897 0.184 -0.225) 2.912 6.761 ( -0.825 -0.947 0.078) 1.258 6.761 ( -0.825 0.947 0.078) 1.258 6.849 ( -2.831 -1.003 0.013) 3.003 6.849 ( -2.831 1.003 0.013) 3.003 ======================= Grid point 27 (16/40) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-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 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.429 ( 0.000 -4.755 0.000) 4.755 0.429 ( 0.000 4.755 -0.000) 4.755 0.546 ( 0.000 -2.157 0.000) 2.157 0.546 ( 0.000 2.157 -0.000) 2.157 0.611 ( 0.000 -4.814 -0.000) 4.814 0.611 ( 0.000 4.814 0.000) 4.814 0.678 ( 0.000 -2.542 -0.000) 2.542 0.678 ( 0.000 2.542 0.000) 2.542 0.712 ( 0.000 -0.626 -0.000) 0.626 0.712 ( 0.000 0.626 0.000) 0.626 0.749 ( 0.000 -3.670 -0.000) 3.670 0.749 ( 0.000 3.670 -0.000) 3.670 0.901 ( 0.000 -3.541 -0.000) 3.541 0.901 ( 0.000 3.541 -0.000) 3.541 0.936 ( 0.000 -0.407 -0.000) 0.407 0.936 ( 0.000 0.407 0.000) 0.407 0.947 ( -0.000 -0.782 0.000) 0.782 0.947 ( 0.000 0.782 -0.000) 0.782 1.049 ( 0.000 -0.897 0.000) 0.897 1.049 ( 0.000 0.897 -0.000) 0.897 1.105 ( 0.000 -1.767 -0.000) 1.767 1.105 ( 0.000 1.767 0.000) 1.767 1.219 ( 0.000 -1.690 0.000) 1.690 1.219 ( -0.000 1.690 -0.000) 1.690 1.459 ( 0.000 -0.789 0.000) 0.789 1.459 ( 0.000 0.789 -0.000) 0.789 1.488 ( 0.000 -2.454 -0.000) 2.454 1.488 ( 0.000 2.454 0.000) 2.454 1.586 ( 0.000 -0.167 0.000) 0.167 1.586 ( 0.000 0.167 -0.000) 0.167 1.651 ( 0.000 -0.612 -0.000) 0.612 1.651 ( 0.000 0.612 -0.000) 0.612 1.937 ( 0.000 -0.187 0.000) 0.187 1.937 ( 0.000 0.187 -0.000) 0.187 2.032 ( 0.000 -0.264 0.000) 0.264 2.032 ( 0.000 0.264 -0.000) 0.264 2.069 ( 0.000 -1.315 0.000) 1.315 2.069 ( 0.000 1.315 -0.000) 1.315 2.120 ( 0.000 -0.782 0.000) 0.782 2.120 ( -0.000 0.782 0.000) 0.782 2.168 ( 0.000 -0.439 -0.000) 0.439 2.168 ( 0.000 0.439 -0.000) 0.439 2.178 ( 0.000 -0.247 -0.000) 0.247 2.178 ( 0.000 0.247 0.000) 0.247 2.214 ( 0.000 -0.574 -0.000) 0.574 2.214 ( 0.000 0.574 -0.000) 0.574 2.286 ( 0.000 -1.118 0.000) 1.118 2.286 ( 0.000 1.118 0.000) 1.118 2.368 ( 0.000 -1.176 0.000) 1.176 2.368 ( -0.000 1.176 0.000) 1.176 2.395 ( 0.000 -0.391 0.000) 0.391 2.395 ( -0.000 0.391 -0.000) 0.391 2.890 ( 0.000 -0.214 0.000) 0.214 2.890 ( 0.000 0.214 0.000) 0.214 2.985 ( 0.000 -1.218 0.000) 1.218 2.985 ( 0.000 1.218 -0.000) 1.218 4.096 ( 0.000 -0.095 -0.000) 0.095 4.096 ( 0.000 0.095 0.000) 0.095 4.111 ( 0.000 -0.055 -0.000) 0.055 4.111 ( 0.000 0.055 -0.000) 0.055 6.371 ( 0.000 -1.502 -0.000) 1.502 6.371 ( 0.000 1.502 0.000) 1.502 6.443 ( 0.000 -0.348 -0.000) 0.348 6.443 ( 0.000 0.348 -0.000) 0.348 6.484 ( 0.000 -1.618 0.000) 1.618 6.484 ( 0.000 1.618 0.000) 1.618 6.682 ( 0.000 -0.990 0.000) 0.990 6.682 ( 0.000 0.990 -0.000) 0.990 6.748 ( -0.000 -0.859 -0.000) 0.859 6.748 ( -0.000 0.859 0.000) 0.859 6.816 ( 0.000 -1.063 0.000) 1.063 6.816 ( 0.000 1.063 -0.000) 1.063 ======================= Grid point 49 (17/40) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-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 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.137 ( -2.593 0.000 6.848) 7.322 0.143 ( -3.487 0.000 6.822) 7.661 0.312 ( -2.979 0.000 13.018) 13.355 0.343 ( 5.007 0.000 -7.322) 8.870 0.351 ( 1.044 0.000 -6.206) 6.293 0.547 ( 2.677 0.000 -5.784) 6.374 0.592 ( -0.488 0.000 4.485) 4.511 0.638 ( -1.845 0.000 -0.127) 1.849 0.652 ( 1.353 0.000 -0.502) 1.443 0.680 ( 0.093 0.000 -3.166) 3.167 0.778 ( -2.447 0.000 -0.866) 2.596 0.778 ( 1.187 0.000 -1.034) 1.574 0.824 ( -1.845 0.000 3.518) 3.972 0.845 ( 0.577 0.000 0.909) 1.077 0.915 ( 1.312 0.000 0.347) 1.358 0.958 ( -2.145 0.000 -2.083) 2.990 1.008 ( -3.159 0.000 -1.694) 3.585 1.012 ( 1.321 0.000 -1.421) 1.940 1.027 ( -0.437 0.000 0.787) 0.901 1.039 ( 3.110 0.000 -0.337) 3.128 1.135 ( 0.742 0.000 1.341) 1.533 1.148 ( -0.875 0.000 0.778) 1.171 1.175 ( 3.433 0.000 2.593) 4.302 1.226 ( -2.141 0.000 -2.126) 3.017 1.433 ( 0.355 0.000 1.132) 1.187 1.459 ( -0.980 0.000 -1.098) 1.471 1.577 ( 0.466 0.000 0.200) 0.507 1.584 ( -0.660 0.000 -0.356) 0.750 1.613 ( -0.078 0.000 -0.015) 0.079 1.621 ( 0.181 0.000 -0.577) 0.605 1.674 ( -0.690 0.000 2.793) 2.877 1.732 ( 0.558 0.000 -2.393) 2.458 1.879 ( 1.581 0.000 2.543) 2.995 1.930 ( -1.342 0.000 -1.750) 2.206 2.011 ( -0.130 0.000 -0.316) 0.342 2.018 ( -0.662 0.000 -0.707) 0.969 2.046 ( 0.588 0.000 0.961) 1.127 2.054 ( -0.363 0.000 0.752) 0.835 2.073 ( -0.245 0.000 -0.254) 0.353 2.095 ( -0.126 0.000 -1.628) 1.632 2.155 ( -1.737 0.000 1.319) 2.181 2.174 ( 0.033 0.000 -0.729) 0.730 2.203 ( -0.131 0.000 2.652) 2.655 2.245 ( 0.591 0.000 -0.211) 0.627 2.274 ( -0.393 0.000 -0.299) 0.494 2.290 ( 0.040 0.000 -2.254) 2.254 2.303 ( 1.973 0.000 0.150) 1.979 2.312 ( -1.250 0.000 -0.491) 1.343 2.355 ( -0.789 0.000 -0.140) 0.802 2.356 ( -0.431 0.000 -0.035) 0.432 2.490 ( 2.855 0.000 2.815) 4.009 2.536 ( -8.516 0.000 -1.484) 8.644 2.814 ( -1.490 0.000 0.559) 1.591 2.828 ( 1.792 0.000 -0.623) 1.898 2.900 ( 8.476 0.000 0.037) 8.476 2.900 ( -1.924 0.000 -0.016) 1.924 4.095 ( -0.233 0.000 0.286) 0.369 4.102 ( 0.277 0.000 -0.334) 0.434 4.109 ( 0.150 0.000 0.344) 0.375 4.116 ( -0.183 0.000 -0.294) 0.346 6.412 ( -0.008 0.000 0.044) 0.045 6.422 ( -0.462 0.000 -1.086) 1.180 6.447 ( -2.179 0.000 2.195) 3.093 6.502 ( 1.702 0.000 -2.506) 3.029 6.572 ( -0.017 0.000 3.886) 3.886 6.616 ( -0.472 0.000 1.506) 1.579 6.640 ( 0.622 0.000 -1.008) 1.185 6.655 ( -0.870 0.000 -3.066) 3.187 6.685 ( -1.406 0.000 0.236) 1.426 6.688 ( 2.500 0.000 -0.119) 2.503 6.795 ( -1.491 0.000 0.230) 1.508 6.801 ( 0.792 0.000 -0.259) 0.833 ======================= Grid point 50 (18/40) ======================= q-point: ( 0.17 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-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 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.121 ( 1.701 0.000 5.170) 5.442 0.206 ( 10.500 0.000 -0.227) 10.502 0.367 ( 3.462 0.000 7.796) 8.530 0.387 ( 0.399 0.000 -7.656) 7.666 0.388 ( 3.677 0.000 -6.369) 7.355 0.550 ( -0.440 0.000 3.155) 3.185 0.564 ( -2.033 0.000 6.006) 6.341 0.669 ( -1.269 0.000 -2.088) 2.443 0.675 ( 1.312 0.000 2.425) 2.757 0.709 ( 6.122 0.000 -7.184) 9.438 0.746 ( 0.381 0.000 -1.099) 1.163 0.770 ( -2.484 0.000 -0.891) 2.639 0.788 ( -1.160 0.000 2.911) 3.134 0.836 ( 0.546 0.000 1.974) 2.048 0.920 ( -3.968 0.000 -0.818) 4.052 0.936 ( -0.258 0.000 -1.233) 1.260 0.957 ( 0.392 0.000 1.509) 1.559 0.980 ( -0.267 0.000 0.338) 0.431 1.071 ( 0.562 0.000 -1.392) 1.501 1.098 ( 1.085 0.000 0.024) 1.085 1.115 ( -2.366 0.000 -0.256) 2.380 1.154 ( 1.453 0.000 0.777) 1.648 1.156 ( -2.908 0.000 -1.745) 3.391 1.236 ( 1.946 0.000 1.269) 2.323 1.442 ( -0.641 0.000 -0.436) 0.775 1.464 ( 1.975 0.000 0.550) 2.050 1.565 ( -1.134 0.000 -0.288) 1.170 1.569 ( -1.248 0.000 0.137) 1.255 1.613 ( 0.526 0.000 0.777) 0.938 1.618 ( -0.261 0.000 -0.177) 0.315 1.634 ( -3.173 0.000 2.105) 3.807 1.718 ( -1.333 0.000 -1.803) 2.243 1.889 ( -0.832 0.000 -1.652) 1.850 1.914 ( 1.584 0.000 2.038) 2.581 2.006 ( 0.305 0.000 2.663) 2.680 2.017 ( 0.480 0.000 -1.093) 1.194 2.073 ( 1.292 0.000 1.332) 1.855 2.077 ( 1.426 0.000 0.835) 1.652 2.083 ( 1.000 0.000 -1.254) 1.604 2.096 ( 0.867 0.000 -1.503) 1.735 2.124 ( -1.172 0.000 1.885) 2.219 2.183 ( 1.142 0.000 0.699) 1.339 2.200 ( -0.221 0.000 1.359) 1.377 2.243 ( -2.819 0.000 0.910) 2.962 2.249 ( -0.084 0.000 -0.754) 0.759 2.271 ( -1.178 0.000 -0.551) 1.301 2.277 ( -0.794 0.000 -0.136) 0.806 2.296 ( -3.451 0.000 -0.323) 3.466 2.318 ( 0.299 0.000 0.365) 0.472 2.366 ( 2.983 0.000 -0.694) 3.063 2.509 ( 0.603 0.000 -0.166) 0.625 2.535 ( -1.153 0.000 2.844) 3.068 2.821 ( 2.605 0.000 0.553) 2.663 2.849 ( 1.349 0.000 -0.254) 1.372 2.903 ( 1.902 0.000 -0.016) 1.902 3.069 ( 4.333 0.000 -6.164) 7.534 4.092 ( -0.102 0.000 0.145) 0.178 4.108 ( 0.318 0.000 -0.250) 0.405 4.111 ( -0.277 0.000 -0.314) 0.419 4.112 ( 0.131 0.000 0.421) 0.441 6.397 ( -0.312 0.000 1.309) 1.345 6.406 ( -0.615 0.000 -0.794) 1.005 6.441 ( 0.432 0.000 1.850) 1.900 6.536 ( 0.971 0.000 -2.162) 2.370 6.565 ( -0.551 0.000 4.243) 4.279 6.602 ( -1.144 0.000 1.420) 1.823 6.629 ( -1.271 0.000 -2.743) 3.023 6.645 ( -0.108 0.000 -1.081) 1.087 6.663 ( -0.502 0.000 -0.588) 0.773 6.728 ( 1.467 0.000 -0.518) 1.555 6.759 ( -1.360 0.000 0.269) 1.386 6.798 ( -0.840 0.000 0.009) 0.840 ======================= Grid point 51 (19/40) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-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 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.229 ( 7.669 0.000 0.066) 7.669 0.356 ( 3.123 0.000 2.828) 4.213 0.390 ( 1.853 0.000 -4.474) 4.842 0.435 ( 0.092 0.000 -3.524) 3.525 0.500 ( 7.648 0.000 -1.784) 7.853 0.562 ( 2.501 0.000 2.991) 3.899 0.577 ( 1.470 0.000 2.518) 2.916 0.601 ( -4.417 0.000 -2.181) 4.926 0.666 ( -2.464 0.000 4.390) 5.034 0.729 ( -0.429 0.000 0.756) 0.869 0.759 ( 2.159 0.000 -0.390) 2.194 0.785 ( 0.981 0.000 0.040) 0.982 0.800 ( 1.674 0.000 3.092) 3.516 0.859 ( -1.653 0.000 -0.614) 1.763 0.880 ( -0.401 0.000 -4.142) 4.161 0.937 ( 0.106 0.000 -0.505) 0.516 0.956 ( 2.464 0.000 -0.547) 2.524 0.989 ( -3.322 0.000 -1.017) 3.474 1.017 ( 0.091 0.000 1.943) 1.945 1.072 ( -1.612 0.000 -0.706) 1.760 1.086 ( -1.785 0.000 1.287) 2.200 1.153 ( 1.122 0.000 -0.168) 1.135 1.174 ( 0.087 0.000 0.096) 0.130 1.245 ( -1.383 0.000 -1.994) 2.427 1.430 ( -0.004 0.000 1.153) 1.153 1.488 ( -0.210 0.000 1.127) 1.146 1.533 ( -1.772 0.000 1.008) 2.038 1.545 ( -0.861 0.000 -1.615) 1.830 1.591 ( -0.542 0.000 -2.023) 2.094 1.620 ( -0.087 0.000 -0.287) 0.300 1.636 ( 1.357 0.000 2.385) 2.744 1.687 ( -0.789 0.000 -1.022) 1.291 1.912 ( 2.785 0.000 -0.771) 2.889 1.947 ( 1.459 0.000 1.223) 1.904 2.017 ( 0.090 0.000 3.607) 3.608 2.030 ( 0.889 0.000 -1.779) 1.989 2.062 ( -1.791 0.000 -0.670) 1.913 2.081 ( -0.413 0.000 -1.263) 1.329 2.101 ( -0.317 0.000 1.658) 1.688 2.132 ( 1.925 0.000 0.524) 1.995 2.143 ( 2.728 0.000 0.571) 2.787 2.195 ( 0.184 0.000 1.057) 1.073 2.210 ( -1.750 0.000 -0.172) 1.758 2.214 ( -0.403 0.000 -0.212) 0.455 2.220 ( -0.048 0.000 0.813) 0.814 2.249 ( -0.774 0.000 -0.541) 0.944 2.258 ( -0.139 0.000 0.751) 0.764 2.270 ( -0.085 0.000 -1.763) 1.765 2.331 ( 0.721 0.000 0.474) 0.863 2.410 ( 0.966 0.000 0.003) 0.966 2.473 ( -3.397 0.000 -1.271) 3.627 2.495 ( -1.860 0.000 0.629) 1.964 2.876 ( 2.024 0.000 0.644) 2.124 2.883 ( 1.884 0.000 -0.746) 2.026 2.956 ( 2.618 0.000 1.937) 3.256 3.084 ( -1.042 0.000 -2.851) 3.035 4.091 ( 0.049 0.000 0.067) 0.083 4.105 ( -0.272 0.000 -0.395) 0.480 4.114 ( 0.288 0.000 -0.122) 0.313 4.114 ( -0.001 0.000 0.425) 0.425 6.399 ( 0.023 0.000 1.472) 1.473 6.404 ( 0.544 0.000 -0.237) 0.593 6.464 ( 1.658 0.000 0.786) 1.835 6.514 ( -1.996 0.000 2.075) 2.879 6.563 ( -1.473 0.000 0.692) 1.628 6.594 ( 0.875 0.000 0.415) 0.968 6.598 ( -1.268 0.000 -3.217) 3.458 6.634 ( -0.788 0.000 -0.050) 0.789 6.667 ( 0.841 0.000 -0.301) 0.894 6.730 ( -0.875 0.000 -0.597) 1.059 6.758 ( 0.887 0.000 -0.991) 1.330 6.778 ( -0.973 0.000 0.082) 0.976 ======================= Grid point 52 (20/40) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-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 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.350 ( -6.192 0.000 0.938) 6.263 0.396 ( 7.484 0.000 -2.395) 7.858 0.398 ( -0.811 0.000 2.826) 2.941 0.431 ( 1.426 0.000 1.732) 2.243 0.491 ( -4.707 0.000 -0.180) 4.711 0.540 ( 0.243 0.000 -3.793) 3.800 0.589 ( -1.658 0.000 -0.777) 1.831 0.632 ( 1.634 0.000 -2.679) 3.138 0.695 ( 2.587 0.000 5.748) 6.304 0.756 ( 2.199 0.000 1.173) 2.492 0.782 ( -0.013 0.000 1.017) 1.017 0.794 ( -1.136 0.000 -2.466) 2.715 0.827 ( -2.088 0.000 0.332) 2.114 0.846 ( -1.630 0.000 -4.044) 4.360 0.849 ( 3.462 0.000 3.640) 5.024 0.910 ( -0.666 0.000 -0.965) 1.172 0.952 ( 1.611 0.000 -0.000) 1.611 0.959 ( -1.383 0.000 -0.961) 1.684 1.034 ( -3.408 0.000 1.325) 3.657 1.069 ( 1.900 0.000 -2.341) 3.015 1.091 ( 2.948 0.000 5.287) 6.053 1.167 ( -1.320 0.000 -0.222) 1.338 1.168 ( 0.564 0.000 0.010) 0.565 1.189 ( -2.108 0.000 -3.850) 4.389 1.458 ( 2.402 0.000 2.090) 3.184 1.474 ( -0.415 0.000 0.637) 0.760 1.514 ( -0.513 0.000 0.227) 0.561 1.537 ( 0.657 0.000 -2.245) 2.340 1.588 ( 0.195 0.000 -0.973) 0.992 1.592 ( -2.239 0.000 -1.189) 2.535 1.660 ( 0.349 0.000 1.834) 1.867 1.690 ( 0.277 0.000 -0.348) 0.445 1.962 ( -0.923 0.000 0.649) 1.129 1.974 ( 2.557 0.000 0.181) 2.563 2.015 ( -1.624 0.000 -0.516) 1.704 2.020 ( -0.449 0.000 2.940) 2.974 2.034 ( 0.346 0.000 -1.552) 1.590 2.087 ( 1.153 0.000 -2.875) 3.098 2.111 ( 1.272 0.000 1.923) 2.306 2.134 ( -1.578 0.000 -0.258) 1.599 2.178 ( 0.732 0.000 0.756) 1.053 2.182 ( 0.388 0.000 0.432) 0.581 2.207 ( -0.534 0.000 0.804) 0.965 2.216 ( -0.057 0.000 -0.338) 0.343 2.223 ( 0.168 0.000 1.157) 1.169 2.244 ( -0.424 0.000 -0.099) 0.435 2.251 ( -0.909 0.000 0.682) 1.136 2.280 ( 1.274 0.000 -1.916) 2.301 2.354 ( 2.060 0.000 0.881) 2.240 2.376 ( -2.147 0.000 -1.287) 2.503 2.449 ( -2.441 0.000 0.818) 2.575 2.467 ( 1.562 0.000 -0.743) 1.730 2.894 ( -0.382 0.000 0.382) 0.541 2.910 ( 0.533 0.000 -0.981) 1.116 2.999 ( 1.285 0.000 2.482) 2.795 3.050 ( -1.440 0.000 -1.988) 2.455 4.094 ( 0.163 0.000 0.086) 0.184 4.100 ( -0.167 0.000 -0.428) 0.460 4.113 ( -0.165 0.000 0.383) 0.417 4.119 ( 0.177 0.000 -0.086) 0.197 6.398 ( -0.283 0.000 1.525) 1.551 6.421 ( 0.752 0.000 -0.425) 0.864 6.485 ( -0.842 0.000 3.129) 3.240 6.504 ( 2.027 0.000 0.519) 2.092 6.532 ( -1.219 0.000 -0.589) 1.353 6.574 ( -0.622 0.000 -3.136) 3.197 6.610 ( 0.465 0.000 0.986) 1.090 6.617 ( -0.805 0.000 0.375) 0.888 6.692 ( 1.500 0.000 0.042) 1.500 6.711 ( -0.824 0.000 -1.833) 2.010 6.762 ( -0.726 0.000 0.103) 0.734 6.772 ( 0.604 0.000 -0.738) 0.954 ======================= Grid point 53 (21/40) ======================= q-point: (-0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-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 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.200 ( -7.518 0.000 0.283) 7.524 0.339 ( -6.077 0.000 4.036) 7.296 0.370 ( -1.558 0.000 -0.984) 1.842 0.402 ( -6.282 0.000 -0.630) 6.313 0.539 ( -0.809 0.000 -4.796) 4.864 0.555 ( 1.043 0.000 -0.575) 1.191 0.585 ( 7.290 0.000 0.055) 7.290 0.634 ( -0.789 0.000 0.165) 0.806 0.696 ( -5.881 0.000 4.425) 7.360 0.741 ( -2.574 0.000 -3.510) 4.353 0.749 ( -2.480 0.000 2.205) 3.318 0.761 ( -1.620 0.000 2.278) 2.795 0.810 ( 2.909 0.000 3.236) 4.352 0.830 ( 0.701 0.000 -3.924) 3.987 0.922 ( 0.206 0.000 0.765) 0.792 0.946 ( 3.576 0.000 1.243) 3.786 0.948 ( 0.297 0.000 -6.064) 6.071 0.966 ( -0.801 0.000 1.478) 1.681 1.008 ( 2.575 0.000 -0.798) 2.696 1.094 ( 0.890 0.000 0.458) 1.001 1.123 ( -1.482 0.000 -1.988) 2.480 1.153 ( 1.402 0.000 2.646) 2.994 1.165 ( -1.459 0.000 -2.592) 2.974 1.179 ( 1.207 0.000 2.910) 3.151 1.476 ( 0.232 0.000 -2.242) 2.254 1.515 ( 0.947 0.000 1.089) 1.443 1.519 ( 2.700 0.000 1.451) 3.065 1.536 ( -2.675 0.000 -1.210) 2.936 1.575 ( 3.062 0.000 -1.584) 3.448 1.599 ( 0.876 0.000 1.721) 1.932 1.654 ( -0.819 0.000 1.267) 1.508 1.681 ( -0.727 0.000 -1.403) 1.580 1.913 ( -3.075 0.000 -0.452) 3.108 1.967 ( -1.591 0.000 0.007) 1.591 1.994 ( -0.449 0.000 1.293) 1.369 2.056 ( 1.254 0.000 -0.670) 1.422 2.057 ( 2.227 0.000 0.607) 2.308 2.077 ( -1.469 0.000 -1.110) 1.841 2.133 ( 0.729 0.000 -0.957) 1.203 2.138 ( -0.936 0.000 0.641) 1.135 2.165 ( -2.396 0.000 -1.223) 2.690 2.168 ( 0.285 0.000 2.273) 2.290 2.212 ( 0.624 0.000 0.990) 1.171 2.214 ( 0.949 0.000 -0.709) 1.185 2.222 ( 0.142 0.000 1.818) 1.824 2.236 ( 0.284 0.000 -0.515) 0.588 2.252 ( 0.895 0.000 -0.024) 0.896 2.283 ( -0.450 0.000 -1.535) 1.600 2.351 ( -0.708 0.000 -1.743) 1.881 2.401 ( -1.502 0.000 2.354) 2.792 2.437 ( 4.566 0.000 0.123) 4.568 2.495 ( 0.863 0.000 0.475) 0.985 2.871 ( -1.590 0.000 0.305) 1.619 2.893 ( -1.878 0.000 -0.655) 1.989 3.008 ( -0.990 0.000 3.718) 3.848 3.025 ( -1.242 0.000 -4.271) 4.448 4.097 ( -0.011 0.000 -0.441) 0.441 4.098 ( 0.178 0.000 0.217) 0.281 4.109 ( -0.253 0.000 0.300) 0.392 4.121 ( 0.030 0.000 -0.111) 0.115 6.394 ( -0.244 0.000 0.946) 0.977 6.422 ( -0.287 0.000 -0.691) 0.748 6.489 ( 0.285 0.000 0.158) 0.326 6.525 ( -0.187 0.000 1.675) 1.685 6.525 ( 0.209 0.000 1.692) 1.705 6.579 ( 1.860 0.000 -1.735) 2.544 6.611 ( 0.418 0.000 -0.894) 0.987 6.616 ( 0.128 0.000 1.234) 1.241 6.693 ( -0.687 0.000 -2.411) 2.507 6.719 ( 0.741 0.000 0.991) 1.238 6.752 ( 0.076 0.000 -0.681) 0.685 6.782 ( 0.524 0.000 -0.311) 0.609 ======================= Grid point 54 (22/40) ======================= q-point: (-0.17 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-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 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.110 ( -0.141 0.000 6.794) 6.795 0.225 ( -5.496 0.000 4.562) 7.143 0.292 ( -1.708 0.000 -3.955) 4.308 0.350 ( -0.104 0.000 -4.590) 4.591 0.494 ( -12.010 0.000 9.563) 15.352 0.523 ( 0.425 0.000 -6.164) 6.179 0.591 ( 1.474 0.000 0.636) 1.606 0.610 ( -0.702 0.000 2.991) 3.073 0.678 ( 1.034 0.000 -4.612) 4.727 0.691 ( -2.548 0.000 2.236) 3.390 0.753 ( 1.332 0.000 -1.595) 2.078 0.776 ( 3.609 0.000 0.383) 3.629 0.832 ( -0.839 0.000 -2.558) 2.692 0.844 ( -0.265 0.000 3.082) 3.093 0.916 ( -0.529 0.000 -0.673) 0.856 0.958 ( 2.010 0.000 -3.724) 4.231 0.967 ( 1.761 0.000 0.010) 1.761 1.002 ( 0.344 0.000 -0.004) 0.344 1.053 ( 0.642 0.000 -0.558) 0.850 1.078 ( -2.629 0.000 1.875) 3.229 1.115 ( 1.083 0.000 0.106) 1.088 1.129 ( -0.668 0.000 -0.889) 1.112 1.155 ( -0.134 0.000 1.003) 1.012 1.226 ( 1.737 0.000 1.622) 2.377 1.453 ( -1.786 0.000 -1.190) 2.146 1.486 ( -1.881 0.000 -0.779) 2.036 1.558 ( 1.326 0.000 0.209) 1.342 1.570 ( 3.231 0.000 0.163) 3.235 1.606 ( -0.461 0.000 0.855) 0.971 1.622 ( 0.397 0.000 -0.393) 0.558 1.660 ( 1.211 0.000 2.980) 3.217 1.692 ( 2.799 0.000 -2.993) 4.098 1.865 ( -1.085 0.000 0.519) 1.203 1.944 ( -0.632 0.000 -0.554) 0.840 1.997 ( 0.608 0.000 0.925) 1.107 2.044 ( -1.556 0.000 -0.853) 1.774 2.059 ( -1.189 0.000 0.682) 1.371 2.074 ( -0.898 0.000 -0.124) 0.906 2.096 ( -1.624 0.000 -0.314) 1.654 2.105 ( -1.132 0.000 -1.407) 1.806 2.167 ( 1.057 0.000 -1.274) 1.655 2.183 ( -0.745 0.000 2.593) 2.698 2.198 ( -0.486 0.000 1.516) 1.592 2.230 ( 0.614 0.000 -0.787) 0.999 2.257 ( 1.743 0.000 -1.354) 2.208 2.269 ( 2.115 0.000 1.296) 2.481 2.282 ( 1.788 0.000 -0.022) 1.788 2.288 ( 2.307 0.000 -0.652) 2.397 2.336 ( -0.103 0.000 -1.538) 1.542 2.362 ( -2.192 0.000 0.236) 2.204 2.491 ( -1.340 0.000 1.380) 1.924 2.551 ( 5.949 0.000 1.978) 6.269 2.842 ( -1.313 0.000 0.521) 1.413 2.849 ( -2.199 0.000 -1.086) 2.453 2.949 ( -6.520 0.000 -6.658) 9.319 2.965 ( -3.657 0.000 3.615) 5.142 4.098 ( 0.156 0.000 -0.410) 0.438 4.099 ( -0.145 0.000 0.405) 0.431 4.106 ( 0.012 0.000 0.198) 0.199 4.119 ( -0.110 0.000 -0.193) 0.222 6.397 ( 0.626 0.000 0.409) 0.748 6.421 ( 0.376 0.000 -1.141) 1.202 6.489 ( 0.130 0.000 -2.078) 2.082 6.495 ( -2.148 0.000 1.777) 2.787 6.554 ( 1.227 0.000 3.401) 3.616 6.619 ( -0.074 0.000 1.363) 1.365 6.621 ( 1.584 0.000 -0.989) 1.868 6.634 ( 2.276 0.000 -0.797) 2.412 6.676 ( -0.693 0.000 -2.357) 2.457 6.712 ( -1.194 0.000 1.062) 1.598 6.773 ( 1.705 0.000 -0.914) 1.935 6.795 ( 0.742 0.000 0.284) 0.795 ======================= Grid point 55 (23/40) ======================= q-point: ( 0.00 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-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 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.206 ( 1.215 3.913 5.784) 7.088 0.220 ( -2.247 4.890 5.235) 7.508 0.364 ( 2.745 2.180 -7.090) 7.909 0.366 ( 0.865 3.209 -8.061) 8.719 0.442 ( -4.005 8.685 9.301) 13.341 0.592 ( 3.752 3.685 -1.473) 5.461 0.626 ( -0.518 1.227 2.674) 2.988 0.634 ( -2.814 1.236 2.866) 4.202 0.661 ( 2.162 1.097 -2.571) 3.534 0.696 ( 0.867 0.861 -3.007) 3.246 0.745 ( -0.172 -2.677 -0.366) 2.708 0.769 ( -1.893 -0.813 -0.795) 2.208 0.827 ( -1.220 0.689 2.453) 2.825 0.851 ( 0.892 0.665 0.090) 1.116 0.884 ( -0.011 -1.860 -0.141) 1.866 0.937 ( -0.849 -1.839 -3.344) 3.910 0.996 ( 2.075 -0.494 0.494) 2.190 1.012 ( -1.407 0.497 -0.512) 1.577 1.046 ( -2.280 0.686 0.544) 2.442 1.063 ( 2.782 0.476 -0.669) 2.901 1.119 ( -0.999 -1.318 1.311) 2.111 1.135 ( 1.185 -0.407 -0.154) 1.262 1.200 ( 1.772 1.646 1.506) 2.849 1.229 ( -1.784 0.176 -1.347) 2.242 1.419 ( 0.466 -1.038 0.958) 1.488 1.440 ( -0.588 -1.301 -0.713) 1.596 1.555 ( -0.339 -1.696 -0.253) 1.748 1.560 ( -0.055 -1.451 -0.761) 1.640 1.630 ( 0.446 1.602 2.103) 2.681 1.661 ( -0.013 1.735 0.104) 1.738 1.684 ( -0.902 1.191 0.833) 1.710 1.731 ( 0.755 0.144 -2.274) 2.400 1.884 ( 1.250 0.490 1.964) 2.379 1.928 ( -1.349 -0.073 -1.632) 2.118 1.995 ( -0.699 -1.176 0.762) 1.566 2.009 ( -0.565 -0.927 -0.612) 1.246 2.032 ( 0.607 -0.926 1.259) 1.677 2.056 ( 0.133 -0.359 -0.664) 0.767 2.061 ( 0.087 -0.701 0.587) 0.918 2.078 ( 0.108 -1.262 -0.575) 1.391 2.147 ( -1.703 -0.211 1.631) 2.367 2.172 ( 0.380 -0.174 -0.686) 0.804 2.195 ( 0.258 -0.101 1.598) 1.622 2.230 ( 0.570 -0.743 -1.111) 1.453 2.249 ( -1.474 -1.199 0.743) 2.040 2.279 ( 1.131 -0.892 -1.675) 2.209 2.306 ( 0.343 0.216 0.432) 0.592 2.315 ( -0.649 -0.058 0.147) 0.668 2.345 ( -0.963 -0.713 0.654) 1.365 2.369 ( 0.102 0.508 -1.055) 1.176 2.445 ( 5.706 -2.147 2.645) 6.646 2.471 ( -5.479 -3.058 0.739) 6.318 2.818 ( -1.332 0.420 0.481) 1.477 2.830 ( 1.541 0.444 -0.647) 1.729 2.891 ( 0.071 0.657 2.115) 2.215 2.945 ( 1.079 0.507 -2.927) 3.161 4.094 ( -0.167 -0.098 0.390) 0.435 4.103 ( 0.219 0.018 -0.432) 0.485 4.108 ( 0.116 -0.065 0.334) 0.359 4.115 ( -0.161 -0.105 -0.290) 0.348 6.406 ( 0.995 -0.232 0.031) 1.022 6.416 ( -1.611 -0.161 -0.634) 1.738 6.444 ( -0.516 -0.504 1.581) 1.738 6.464 ( -0.128 -3.207 1.581) 3.578 6.518 ( 0.375 -1.247 1.508) 1.992 6.561 ( 0.559 -3.232 -0.616) 3.337 6.580 ( -1.006 -1.936 2.222) 3.114 6.645 ( 1.224 -2.246 -2.588) 3.639 6.697 ( 0.521 2.013 0.523) 2.144 6.707 ( -0.922 2.713 -0.208) 2.873 6.858 ( 0.519 3.360 1.226) 3.614 6.908 ( -0.401 3.125 -3.587) 4.774 ======================= Grid point 56 (24/40) ======================= q-point: ( 0.17 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-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 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.198 ( -0.418 5.712 3.149) 6.536 0.294 ( 7.421 3.555 -1.561) 8.375 0.333 ( -1.015 2.251 -1.883) 3.105 0.436 ( 3.400 2.686 -3.997) 5.895 0.462 ( 3.213 5.508 1.161) 6.481 0.590 ( -1.375 2.171 3.479) 4.325 0.610 ( -0.334 2.607 1.727) 3.145 0.649 ( -2.432 -0.475 0.063) 2.479 0.692 ( 3.441 1.661 0.135) 3.824 0.723 ( 1.140 0.291 0.297) 1.213 0.739 ( 1.088 -0.402 -1.029) 1.550 0.762 ( 0.969 -0.710 -2.559) 2.827 0.787 ( -1.316 1.416 1.499) 2.446 0.854 ( 0.174 1.174 0.518) 1.294 0.898 ( -0.463 -1.199 0.954) 1.601 0.937 ( 1.011 -0.083 -1.201) 1.573 0.967 ( -2.439 0.047 -0.768) 2.558 0.999 ( -0.689 0.890 0.077) 1.128 1.042 ( 1.063 -2.096 -0.435) 2.390 1.083 ( -1.341 -0.815 -0.465) 1.637 1.108 ( -0.457 -0.495 -0.259) 0.721 1.163 ( 1.562 0.246 -0.397) 1.630 1.174 ( -2.597 1.277 -0.298) 2.909 1.235 ( 1.296 0.112 1.147) 1.735 1.425 ( -0.131 -1.042 -0.257) 1.082 1.461 ( 2.288 -0.629 -0.176) 2.379 1.544 ( -0.858 -1.301 0.240) 1.577 1.553 ( -0.216 -1.304 0.338) 1.365 1.620 ( -1.259 1.003 0.792) 1.794 1.636 ( -3.429 0.503 1.522) 3.785 1.651 ( -0.617 1.677 -0.394) 1.829 1.719 ( -1.435 0.065 -1.837) 2.333 1.891 ( -0.432 0.217 -1.020) 1.128 1.921 ( 1.564 0.671 1.457) 2.240 1.993 ( 0.475 -0.921 2.199) 2.431 2.013 ( 0.575 -0.280 -0.609) 0.883 2.052 ( 1.131 -1.315 0.058) 1.735 2.072 ( 0.655 -1.002 0.427) 1.271 2.080 ( 1.687 -0.527 -0.838) 1.956 2.093 ( 1.492 -0.083 -0.714) 1.656 2.124 ( -0.485 0.180 1.422) 1.513 2.177 ( 0.327 -0.251 0.638) 0.760 2.195 ( -0.559 -0.607 1.247) 1.495 2.222 ( -0.714 -0.247 0.473) 0.892 2.245 ( 0.557 -0.589 -1.345) 1.570 2.281 ( -1.525 0.130 1.056) 1.860 2.281 ( -1.360 0.215 -1.041) 1.726 2.300 ( -1.154 -0.037 0.067) 1.156 2.333 ( -0.388 0.872 0.292) 0.998 2.371 ( 1.156 0.620 -0.707) 1.490 2.439 ( 0.682 -3.678 -0.795) 3.824 2.534 ( 0.887 -1.884 2.165) 3.004 2.819 ( 1.563 0.165 0.088) 1.574 2.860 ( 1.441 0.515 0.344) 1.568 2.901 ( 1.668 0.134 -0.004) 1.673 3.017 ( 3.778 -3.101 -2.641) 5.555 4.092 ( -0.060 -0.034 0.275) 0.283 4.107 ( 0.176 -0.109 -0.379) 0.432 4.110 ( -0.095 -0.115 0.171) 0.226 4.111 ( -0.072 -0.065 -0.068) 0.118 6.390 ( -0.588 -0.875 -0.564) 1.196 6.408 ( -0.582 0.635 1.456) 1.692 6.434 ( -0.255 -0.688 0.799) 1.085 6.490 ( 1.724 -3.079 1.017) 3.673 6.544 ( 1.496 -1.502 0.766) 2.254 6.544 ( -1.504 -2.545 0.852) 3.076 6.598 ( 1.729 -1.417 -0.973) 2.438 6.668 ( -0.163 1.080 -0.917) 1.426 6.690 ( 0.784 -1.018 -0.475) 1.370 6.703 ( -0.039 2.367 0.193) 2.375 6.842 ( -2.014 2.572 0.822) 3.369 6.851 ( -3.673 4.021 -2.170) 5.862 ======================= Grid point 57 (25/40) ======================= q-point: ( 0.33 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-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 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.244 ( 4.986 2.581 2.014) 5.965 0.352 ( 3.460 1.016 -2.522) 4.400 0.409 ( 0.790 2.218 1.110) 2.603 0.478 ( 1.732 0.157 -2.821) 3.314 0.525 ( -1.187 3.183 -1.348) 3.655 0.565 ( 2.215 0.553 -1.591) 2.783 0.611 ( -0.577 2.918 -0.601) 3.034 0.634 ( 2.854 3.948 3.453) 5.971 0.714 ( -1.616 0.295 1.870) 2.489 0.735 ( 1.030 1.961 3.207) 3.898 0.770 ( 2.308 0.598 -0.136) 2.388 0.776 ( 0.804 -0.499 -1.166) 1.502 0.808 ( 1.818 0.707 1.046) 2.214 0.868 ( -1.957 0.736 0.622) 2.181 0.875 ( 0.135 -0.020 -1.624) 1.629 0.922 ( -1.023 -0.167 -0.928) 1.391 0.977 ( 1.243 -0.174 0.165) 1.266 0.990 ( 0.149 -0.178 -1.116) 1.139 1.017 ( -1.778 0.140 -0.608) 1.884 1.071 ( -1.501 -1.069 -0.578) 1.931 1.087 ( 0.307 1.159 1.058) 1.599 1.144 ( -0.461 0.191 0.664) 0.830 1.178 ( -0.393 -0.292 -0.392) 0.627 1.242 ( -0.992 -0.172 -1.575) 1.869 1.425 ( 0.469 -0.301 0.870) 1.033 1.489 ( -0.171 -0.066 0.694) 0.718 1.518 ( -0.878 -0.772 1.083) 1.593 1.566 ( -0.292 0.874 -0.742) 1.183 1.575 ( -1.300 -1.076 -1.111) 2.021 1.608 ( 0.368 -0.508 0.126) 0.640 1.642 ( -0.514 0.222 0.112) 0.571 1.686 ( -1.079 -0.301 -0.443) 1.205 1.909 ( 2.138 -0.060 -0.288) 2.158 1.955 ( 1.088 0.264 1.389) 1.784 2.011 ( 0.956 -0.108 2.251) 2.448 2.027 ( 1.000 -0.270 -1.100) 1.511 2.054 ( -1.001 -0.704 -1.087) 1.637 2.080 ( 0.117 -0.024 -0.962) 0.970 2.101 ( 0.031 0.125 1.042) 1.050 2.131 ( 1.926 -0.225 0.455) 1.992 2.146 ( 2.413 0.057 0.625) 2.493 2.180 ( 0.399 -1.007 0.325) 1.131 2.196 ( 0.505 -0.901 1.184) 1.571 2.212 ( -1.691 -0.299 -0.872) 1.926 2.229 ( -1.548 0.438 0.591) 1.714 2.248 ( -0.788 -0.110 -0.381) 0.883 2.261 ( -0.227 0.231 0.282) 0.430 2.280 ( -0.438 0.737 -1.333) 1.585 2.341 ( 0.561 0.896 0.394) 1.128 2.399 ( 0.560 -0.881 0.125) 1.052 2.430 ( -0.808 -2.354 -1.005) 2.684 2.500 ( -3.190 -0.860 0.599) 3.357 2.864 ( 2.224 -0.527 0.090) 2.288 2.890 ( 1.255 0.138 -0.011) 1.262 2.950 ( 2.533 -0.349 1.258) 2.850 3.051 ( 0.134 -2.438 -1.867) 3.073 4.092 ( 0.041 0.042 0.130) 0.143 4.104 ( -0.266 -0.012 -0.356) 0.445 4.110 ( 0.137 -0.344 -0.002) 0.371 4.112 ( 0.043 -0.150 0.208) 0.260 6.385 ( 0.063 -1.406 1.180) 1.836 6.407 ( 0.298 0.392 0.596) 0.773 6.438 ( 0.505 -1.201 -0.340) 1.346 6.506 ( -1.704 -1.721 0.504) 2.474 6.517 ( 0.323 -2.000 1.145) 2.328 6.570 ( 0.749 -1.697 0.004) 1.855 6.630 ( 1.128 0.933 -0.828) 1.681 6.651 ( -0.314 2.211 -0.641) 2.323 6.693 ( -0.459 1.613 1.229) 2.079 6.725 ( 1.408 -1.459 -1.627) 2.600 6.784 ( -2.273 3.317 -1.346) 4.240 6.800 ( -2.047 1.116 0.277) 2.348 ======================= Grid point 58 (26/40) ======================= q-point: (-0.50 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-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 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.338 ( 0.414 -1.994 4.355) 4.808 0.382 ( -3.616 2.517 1.648) 4.704 0.424 ( 3.258 1.076 -2.671) 4.348 0.452 ( 0.234 0.997 -3.872) 4.005 0.501 ( 0.481 2.517 1.533) 2.986 0.565 ( -1.324 1.746 -3.724) 4.321 0.625 ( -2.955 3.299 2.809) 5.244 0.669 ( 1.422 2.602 0.206) 2.972 0.731 ( 2.284 -0.337 0.354) 2.336 0.771 ( 1.403 2.416 2.756) 3.924 0.778 ( -0.881 -0.673 -0.714) 1.319 0.799 ( 0.065 0.875 0.773) 1.170 0.808 ( -1.905 -0.609 -0.921) 2.202 0.855 ( 0.266 0.819 -3.693) 3.792 0.881 ( 1.671 1.339 1.579) 2.661 0.904 ( 0.688 -0.072 1.306) 1.478 0.964 ( 0.315 1.131 -1.091) 1.603 0.975 ( -1.005 1.178 -1.826) 2.394 1.025 ( -2.060 -1.003 0.823) 2.435 1.052 ( 0.740 -1.328 -0.448) 1.585 1.115 ( 2.235 2.000 3.511) 4.618 1.146 ( -0.276 -1.327 0.600) 1.482 1.159 ( -0.118 -0.770 -0.448) 0.899 1.200 ( -2.093 0.681 -3.575) 4.198 1.457 ( 2.253 0.021 1.933) 2.969 1.478 ( -0.144 0.268 1.108) 1.148 1.509 ( -0.888 -0.434 0.570) 1.141 1.546 ( 0.484 0.584 -2.287) 2.409 1.576 ( 0.508 -1.077 -0.815) 1.443 1.587 ( -2.224 -0.453 -1.434) 2.685 1.652 ( -0.102 -0.690 1.738) 1.873 1.681 ( 0.707 -0.735 -0.481) 1.127 1.953 ( -0.427 -0.610 0.774) 1.074 1.966 ( 2.163 -0.676 0.223) 2.277 2.014 ( -1.180 0.013 -0.286) 1.215 2.032 ( -1.579 0.878 1.202) 2.170 2.040 ( 0.824 0.439 -0.614) 1.118 2.086 ( 0.681 0.009 -2.186) 2.290 2.116 ( 2.012 0.296 1.621) 2.601 2.139 ( -2.010 0.299 -0.279) 2.051 2.168 ( 0.193 -0.779 0.836) 1.159 2.175 ( 0.279 -0.457 0.096) 0.544 2.200 ( -0.423 -0.540 0.822) 1.070 2.212 ( -0.102 -0.576 0.638) 0.866 2.215 ( -0.025 -0.395 -0.115) 0.412 2.238 ( -0.017 -0.574 -0.340) 0.668 2.256 ( -0.660 0.363 0.454) 0.880 2.285 ( 1.252 0.388 -1.730) 2.171 2.355 ( 1.380 0.243 0.860) 1.644 2.375 ( -1.353 -0.079 -1.050) 1.714 2.430 ( -1.484 -1.396 1.385) 2.464 2.456 ( 0.773 -1.154 -0.939) 1.677 2.891 ( -0.151 -0.194 0.310) 0.396 2.903 ( 0.337 -0.507 -0.726) 0.948 2.991 ( 0.981 -0.663 2.088) 2.401 3.034 ( -1.135 -1.296 -1.734) 2.444 4.093 ( 0.077 -0.002 0.121) 0.143 4.100 ( -0.093 0.031 -0.415) 0.426 4.109 ( -0.207 -0.290 0.366) 0.511 4.115 ( 0.228 -0.268 -0.108) 0.368 6.393 ( 0.359 -0.674 2.215) 2.343 6.419 ( 0.751 -0.103 -0.126) 0.769 6.443 ( -0.181 -1.677 0.427) 1.740 6.471 ( -0.966 -2.828 -2.108) 3.657 6.528 ( 0.227 -0.523 2.822) 2.879 6.570 ( -0.557 -1.303 -0.654) 1.560 6.635 ( 0.054 2.123 0.263) 2.140 6.652 ( -0.154 2.653 -0.057) 2.658 6.708 ( 1.974 0.752 -0.530) 2.178 6.722 ( -1.119 0.636 -1.614) 2.064 6.764 ( -1.397 0.447 0.037) 1.467 6.775 ( 1.014 0.746 -0.650) 1.416 ======================= Grid point 59 (27/40) ======================= q-point: (-0.33 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-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 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.260 ( -5.767 4.870 -0.222) 7.552 0.313 ( -3.165 0.469 2.513) 4.068 0.393 ( -3.463 1.342 -0.363) 3.732 0.492 ( -2.981 5.922 -0.031) 6.631 0.516 ( 2.145 -1.415 -3.053) 3.990 0.563 ( -0.071 0.594 -2.037) 2.123 0.604 ( 4.134 2.321 0.119) 4.743 0.675 ( -1.056 1.927 2.870) 3.615 0.715 ( -1.647 -1.173 0.981) 2.247 0.735 ( -4.415 1.918 1.075) 4.932 0.749 ( -3.443 1.222 -0.250) 3.662 0.779 ( -0.630 0.647 0.635) 1.104 0.829 ( 2.180 1.242 2.921) 3.851 0.842 ( -0.184 1.295 -3.894) 4.108 0.923 ( 0.748 -0.088 0.672) 1.010 0.951 ( -0.273 -0.548 0.772) 0.986 0.955 ( 1.687 -0.116 2.063) 2.668 0.959 ( -0.491 0.384 -5.204) 5.241 1.012 ( 1.990 0.318 -1.123) 2.307 1.055 ( -0.176 -2.161 0.391) 2.203 1.140 ( 0.853 0.390 0.650) 1.141 1.155 ( -1.551 -0.317 -2.966) 3.362 1.167 ( 0.288 0.946 0.764) 1.249 1.185 ( 2.316 0.569 2.358) 3.354 1.465 ( -0.838 -0.892 -2.128) 2.455 1.497 ( -0.284 -1.119 1.221) 1.680 1.521 ( 2.547 0.220 0.820) 2.685 1.537 ( -1.354 -0.099 0.221) 1.376 1.579 ( 2.401 -0.286 -0.776) 2.539 1.605 ( 2.427 0.268 0.798) 2.569 1.626 ( -1.720 -0.999 0.088) 1.991 1.695 ( 0.401 0.474 -0.777) 0.995 1.916 ( -2.365 0.322 -0.484) 2.435 1.978 ( -2.012 0.838 -0.270) 2.196 2.000 ( -0.564 0.470 1.178) 1.388 2.024 ( 2.030 -2.081 1.059) 3.094 2.057 ( 0.440 -0.519 -0.911) 1.137 2.068 ( -1.706 -0.569 -0.718) 1.936 2.125 ( -0.605 -0.341 -0.324) 0.767 2.138 ( -2.327 -0.391 -0.181) 2.366 2.154 ( -1.712 -0.900 0.122) 1.938 2.168 ( 1.168 0.019 2.094) 2.398 2.195 ( 0.392 -0.982 -0.144) 1.067 2.206 ( 1.376 -0.714 -0.130) 1.555 2.232 ( -0.101 0.120 1.098) 1.109 2.242 ( 1.135 0.829 -0.252) 1.428 2.258 ( 1.082 0.259 -0.248) 1.140 2.288 ( -0.544 0.411 -1.345) 1.508 2.355 ( -0.924 0.338 -0.972) 1.383 2.393 ( -0.738 -0.613 1.733) 1.981 2.413 ( 1.993 -1.430 -0.729) 2.558 2.495 ( 2.479 -0.649 0.829) 2.693 2.865 ( -1.930 -0.307 -0.025) 1.955 2.896 ( -0.993 0.068 -0.322) 1.046 2.978 ( -2.574 -1.737 0.725) 3.189 3.016 ( -0.704 -1.081 -0.918) 1.584 4.095 ( 0.083 -0.064 0.049) 0.116 4.100 ( 0.129 0.119 -0.216) 0.279 4.105 ( -0.235 -0.351 0.286) 0.510 4.118 ( 0.070 -0.179 -0.143) 0.239 6.394 ( -0.539 0.103 0.502) 0.744 6.422 ( 0.056 -0.351 0.203) 0.409 6.448 ( 0.382 -2.216 -1.542) 2.727 6.474 ( 1.371 -2.382 1.453) 3.109 6.521 ( -1.423 -1.329 2.769) 3.385 6.558 ( -0.376 -1.604 -0.434) 1.704 6.632 ( -0.432 0.672 -0.393) 0.890 6.656 ( 0.672 3.012 -0.745) 3.175 6.696 ( -1.572 0.079 0.086) 1.577 6.731 ( -0.656 -0.386 -1.259) 1.471 6.763 ( 2.560 2.814 -0.053) 3.805 6.809 ( 2.385 1.598 -0.490) 2.913 ======================= Grid point 60 (28/40) ======================= q-point: (-0.17 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-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 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.176 ( -1.230 4.132 2.934) 5.215 0.261 ( -1.887 3.603 3.919) 5.648 0.351 ( -0.753 5.663 -4.245) 7.117 0.404 ( -3.601 3.281 -4.036) 6.326 0.542 ( -0.458 2.186 -1.265) 2.567 0.567 ( -3.613 2.162 4.979) 6.521 0.603 ( -0.524 2.538 0.730) 2.692 0.640 ( -1.036 3.980 0.569) 4.151 0.685 ( -0.348 0.103 0.800) 0.879 0.697 ( -1.707 0.958 -1.099) 2.245 0.724 ( 1.986 -1.944 -0.152) 2.784 0.790 ( 2.189 0.566 0.740) 2.379 0.817 ( -1.945 -1.175 -0.731) 2.388 0.852 ( -0.146 1.104 -0.209) 1.133 0.913 ( -1.634 -0.439 -0.260) 1.711 0.951 ( 0.253 -0.312 -3.036) 3.063 0.959 ( 1.588 -1.114 -0.185) 1.948 0.999 ( 1.608 -0.941 0.458) 1.919 1.043 ( -0.249 -0.368 -0.416) 0.609 1.058 ( 1.217 -0.881 0.880) 1.741 1.127 ( -0.307 0.444 -1.702) 1.785 1.145 ( -1.768 0.111 0.790) 1.939 1.169 ( 1.147 1.887 0.610) 2.291 1.230 ( 1.407 0.308 1.249) 1.907 1.435 ( -1.662 -1.364 -0.959) 2.354 1.466 ( -1.923 -1.474 -0.251) 2.436 1.544 ( 1.512 -1.123 0.051) 1.884 1.567 ( -0.157 -0.571 -0.745) 0.952 1.602 ( 1.379 0.017 1.689) 2.180 1.635 ( 2.127 0.767 1.696) 2.827 1.668 ( 2.728 0.970 -0.105) 2.897 1.704 ( 1.123 0.792 -1.940) 2.377 1.876 ( -1.098 0.941 0.230) 1.464 1.948 ( -0.922 0.317 -0.510) 1.100 1.999 ( 0.179 0.166 0.996) 1.026 2.030 ( -1.497 -1.060 -0.055) 1.836 2.042 ( -1.101 -2.079 -0.901) 2.519 2.060 ( 0.139 -0.948 0.748) 1.215 2.085 ( -2.035 -0.395 0.291) 2.093 2.088 ( -1.515 -1.254 -0.524) 2.035 2.156 ( 0.650 -0.593 -0.716) 1.134 2.180 ( -0.778 -0.085 2.261) 2.393 2.188 ( -0.215 -0.504 0.145) 0.567 2.231 ( 0.041 -0.032 -0.487) 0.490 2.248 ( 1.790 -0.627 -1.774) 2.597 2.267 ( 0.012 -0.217 0.556) 0.596 2.280 ( 2.247 -0.356 1.190) 2.567 2.303 ( 1.599 0.788 -0.313) 1.810 2.332 ( -0.147 -0.166 0.375) 0.436 2.374 ( -0.725 0.789 -0.777) 1.324 2.424 ( -1.428 -2.994 -0.030) 3.317 2.540 ( 0.484 -2.136 1.872) 2.882 2.828 ( -1.354 -0.081 -0.437) 1.425 2.869 ( -2.172 0.201 0.112) 2.184 2.904 ( -3.332 -0.639 -0.285) 3.405 2.983 ( -2.525 -0.556 -0.819) 2.712 4.096 ( -0.081 -0.102 0.387) 0.408 4.100 ( 0.075 -0.088 -0.276) 0.300 4.105 ( 0.119 0.006 0.115) 0.166 4.118 ( -0.073 -0.151 -0.223) 0.279 6.388 ( 0.251 -0.426 -0.109) 0.506 6.431 ( 0.653 0.271 -0.411) 0.818 6.446 ( -0.382 -1.682 -0.978) 1.983 6.487 ( -1.875 -2.002 2.172) 3.498 6.509 ( 1.034 -1.792 2.929) 3.586 6.552 ( -0.043 -3.037 -0.472) 3.074 6.615 ( -1.517 -1.313 -0.270) 2.025 6.648 ( -1.584 -1.109 -0.603) 2.025 6.680 ( 0.830 2.001 0.054) 2.167 6.721 ( -0.403 1.878 -0.583) 2.007 6.821 ( 2.723 3.464 0.368) 4.421 6.870 ( 3.498 2.832 -1.623) 4.785 ======================= Grid point 61 (29/40) ======================= q-point: ( 0.00 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-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 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.267 ( -2.159 2.318 2.556) 4.071 0.303 ( 2.834 2.201 -1.819) 4.023 0.424 ( -0.580 3.480 0.198) 3.533 0.469 ( 1.723 4.259 -5.199) 6.938 0.597 ( -3.854 4.221 3.273) 6.586 0.612 ( 0.881 -1.194 2.874) 3.235 0.649 ( -0.783 -1.365 1.537) 2.200 0.681 ( 0.870 1.382 -2.203) 2.742 0.700 ( 0.744 0.004 -1.645) 1.806 0.711 ( 0.927 4.835 1.852) 5.260 0.720 ( 0.468 0.077 -1.384) 1.463 0.778 ( -1.244 3.958 0.778) 4.221 0.836 ( 1.276 -0.048 0.826) 1.521 0.856 ( -0.562 -0.702 1.021) 1.361 0.882 ( -1.227 0.194 -3.163) 3.398 0.910 ( -0.169 1.055 -2.293) 2.530 0.979 ( 0.952 -1.681 3.107) 3.658 1.011 ( 0.827 -1.709 1.727) 2.566 1.038 ( -1.174 -0.087 -1.967) 2.293 1.051 ( 1.530 -0.800 -1.489) 2.279 1.100 ( -1.075 -0.488 1.027) 1.565 1.126 ( 0.242 -0.863 -1.180) 1.482 1.229 ( 0.760 0.802 0.229) 1.128 1.232 ( -1.053 0.117 -0.283) 1.097 1.401 ( 0.382 -0.408 0.609) 0.827 1.413 ( -0.202 -0.996 -0.326) 1.067 1.521 ( -0.373 -1.188 0.013) 1.245 1.529 ( -0.064 -1.294 -0.720) 1.482 1.663 ( 0.600 1.298 2.657) 3.018 1.681 ( 0.095 0.454 2.133) 2.183 1.720 ( -0.806 1.582 -1.872) 2.580 1.739 ( 0.561 0.474 -2.422) 2.531 1.902 ( 0.622 1.130 1.060) 1.670 1.931 ( -1.088 0.376 -1.270) 1.714 1.968 ( -0.756 -1.274 -0.154) 1.490 1.979 ( 0.555 -1.857 -1.004) 2.182 2.015 ( 0.490 -0.348 1.684) 1.788 2.034 ( -0.522 -0.925 0.223) 1.086 2.049 ( -0.250 -0.618 0.667) 0.943 2.057 ( 0.720 -0.826 0.235) 1.120 2.154 ( -0.868 0.747 0.750) 1.369 2.170 ( 0.533 0.105 -0.449) 0.705 2.190 ( 0.132 -0.521 1.371) 1.473 2.222 ( -0.176 -0.908 -1.377) 1.658 2.240 ( -0.396 0.613 0.555) 0.917 2.264 ( 0.657 0.005 -1.394) 1.541 2.293 ( 0.428 -1.097 1.288) 1.745 2.309 ( -0.652 -1.203 -0.444) 1.438 2.340 ( 0.389 0.752 0.900) 1.236 2.372 ( 0.247 -0.044 -1.557) 1.577 2.416 ( 2.151 -0.815 0.997) 2.507 2.427 ( -2.654 -0.995 0.014) 2.835 2.831 ( -0.748 0.667 0.394) 1.076 2.841 ( 0.782 0.409 -0.554) 1.042 2.905 ( -0.217 0.535 1.351) 1.469 2.937 ( 0.271 -0.841 -1.478) 1.722 4.092 ( -0.111 -0.021 0.369) 0.386 4.099 ( 0.161 -0.318 -0.157) 0.389 4.109 ( 0.049 0.113 0.029) 0.127 4.113 ( -0.085 -0.075 -0.231) 0.257 6.404 ( 0.184 -0.026 0.752) 0.775 6.420 ( -0.648 -0.221 -0.835) 1.080 6.432 ( -0.681 0.455 0.575) 1.001 6.433 ( 0.141 -0.020 0.613) 0.630 6.495 ( 0.313 -0.938 1.079) 1.464 6.510 ( 1.053 -1.634 -0.501) 2.007 6.540 ( -0.941 -1.532 1.223) 2.174 6.586 ( 0.518 -2.888 -2.089) 3.602 6.748 ( 0.235 2.411 0.839) 2.564 6.766 ( -0.291 2.157 -0.677) 2.279 6.913 ( -0.026 1.620 0.743) 1.783 6.936 ( 0.093 0.244 -1.314) 1.340 ======================= Grid point 62 (30/40) ======================= q-point: ( 0.17 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-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 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.273 ( 3.074 2.692 -0.715) 4.148 0.359 ( 0.692 1.748 1.140) 2.199 0.436 ( 2.111 4.348 -2.030) 5.243 0.522 ( 3.308 5.128 -2.828) 6.726 0.549 ( 0.141 2.170 1.441) 2.608 0.594 ( -1.996 -1.149 0.113) 2.306 0.640 ( 0.046 1.945 1.901) 2.720 0.674 ( -0.691 0.509 -2.214) 2.374 0.718 ( -1.757 -0.265 -0.001) 1.776 0.729 ( 1.293 -1.793 -2.053) 3.017 0.740 ( 2.114 2.322 2.849) 4.240 0.801 ( 2.683 5.061 1.691) 5.973 0.827 ( -0.928 1.101 1.752) 2.268 0.866 ( 0.074 -1.700 2.186) 2.770 0.871 ( 0.648 0.170 -1.109) 1.296 0.932 ( 1.983 0.340 -2.100) 2.909 0.977 ( -2.315 0.899 -0.300) 2.502 0.991 ( -0.886 -1.981 -0.630) 2.260 1.001 ( -0.916 -0.533 -0.324) 1.108 1.066 ( -0.347 -1.404 -2.164) 2.603 1.104 ( 0.489 0.203 0.993) 1.125 1.149 ( 1.356 -1.548 -0.408) 2.098 1.203 ( -1.469 1.277 0.145) 1.952 1.239 ( 0.227 -0.068 0.387) 0.454 1.410 ( 0.496 -0.272 -0.108) 0.576 1.437 ( 2.047 -1.307 -0.114) 2.432 1.518 ( 0.134 -0.923 0.480) 1.049 1.527 ( -0.197 -1.069 -0.006) 1.087 1.642 ( -2.522 1.032 2.249) 3.533 1.656 ( -2.529 0.977 1.187) 2.960 1.678 ( -2.242 0.879 -1.589) 2.885 1.716 ( -2.206 -0.421 -2.193) 3.139 1.900 ( -0.131 0.726 -0.481) 0.881 1.936 ( 0.929 0.373 1.221) 1.579 1.975 ( 1.372 -0.559 0.060) 1.483 2.006 ( 1.412 -0.534 -0.177) 1.520 2.028 ( 0.535 -0.573 -0.040) 0.785 2.043 ( 1.605 -1.155 0.664) 2.087 2.064 ( 1.590 -0.757 0.294) 1.785 2.083 ( 1.823 -1.108 -0.291) 2.153 2.139 ( -0.482 1.229 0.455) 1.396 2.176 ( -0.071 0.021 0.414) 0.420 2.182 ( -0.820 -0.255 0.879) 1.229 2.223 ( 0.021 -0.841 -1.342) 1.584 2.240 ( 0.088 0.493 0.142) 0.521 2.269 ( -0.449 -0.645 -0.024) 0.786 2.280 ( -1.229 -0.416 -0.223) 1.316 2.296 ( -0.385 -0.392 0.319) 0.635 2.350 ( 0.595 0.839 0.272) 1.064 2.376 ( -0.337 -0.545 -1.155) 1.321 2.397 ( 0.750 0.340 -0.277) 0.869 2.476 ( 1.375 -2.873 1.235) 3.417 2.831 ( 0.847 0.822 0.031) 1.181 2.862 ( 1.160 -0.273 0.159) 1.202 2.912 ( 1.270 0.792 0.163) 1.506 2.965 ( 2.141 -1.798 -0.718) 2.886 4.091 ( 0.012 0.035 0.278) 0.280 4.101 ( 0.031 -0.338 -0.054) 0.344 4.110 ( -0.048 0.061 0.001) 0.078 4.111 ( -0.030 0.031 -0.229) 0.234 6.378 ( -1.373 -0.011 -0.172) 1.383 6.408 ( -0.568 -0.889 1.059) 1.495 6.432 ( -0.206 0.803 0.605) 1.026 6.459 ( 1.902 0.049 0.518) 1.972 6.497 ( -1.235 -1.765 0.013) 2.154 6.509 ( 0.845 -1.582 0.421) 1.843 6.570 ( 2.885 -0.904 -0.569) 3.077 6.620 ( 2.485 -2.728 -0.842) 3.784 6.740 ( -1.055 2.638 0.220) 2.850 6.757 ( -0.391 2.088 -0.291) 2.144 6.883 ( -2.723 1.337 0.567) 3.086 6.902 ( -2.912 0.919 -1.212) 3.285 ======================= Grid point 63 (31/40) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-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 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.334 ( 1.290 4.523 2.390) 5.276 0.386 ( 4.294 2.064 -1.527) 5.003 0.469 ( 0.103 2.299 -2.896) 3.699 0.512 ( -2.328 3.408 0.859) 4.215 0.562 ( -0.379 1.062 -1.685) 2.027 0.624 ( 4.126 2.488 -1.082) 4.938 0.655 ( -0.665 0.428 -1.315) 1.534 0.671 ( 0.352 -0.319 3.499) 3.531 0.707 ( 3.043 -0.662 -1.163) 3.324 0.757 ( 1.367 -1.638 -1.733) 2.749 0.777 ( -1.233 1.671 2.218) 3.038 0.793 ( 0.614 2.900 1.989) 3.570 0.836 ( -0.700 0.253 2.651) 2.754 0.850 ( -0.268 -1.115 0.041) 1.148 0.916 ( 1.993 2.402 2.136) 3.782 0.922 ( -2.138 0.416 -3.242) 3.906 0.960 ( -0.492 -1.577 -1.398) 2.164 0.976 ( 1.403 0.229 0.071) 1.423 1.009 ( 0.693 -1.055 -0.727) 1.457 1.048 ( -1.044 -0.983 -2.198) 2.625 1.108 ( 0.249 0.518 1.322) 1.441 1.155 ( -0.756 -1.518 -0.206) 1.708 1.178 ( -1.046 2.309 0.228) 2.545 1.239 ( -0.395 -0.262 -0.597) 0.762 1.425 ( 1.131 0.431 0.522) 1.318 1.474 ( 1.444 -1.260 0.277) 1.937 1.507 ( -1.068 -0.228 1.422) 1.793 1.534 ( 0.143 -1.685 -0.061) 1.692 1.598 ( -2.180 1.406 -0.898) 2.745 1.608 ( -0.855 0.521 0.393) 1.076 1.641 ( -1.546 -0.304 -0.948) 1.839 1.669 ( -1.617 -1.241 -0.313) 2.063 1.913 ( 1.319 0.393 0.083) 1.378 1.948 ( 0.095 -0.834 1.179) 1.447 2.017 ( 2.543 0.101 -0.230) 2.555 2.023 ( 0.350 0.213 0.052) 0.413 2.042 ( 0.662 -0.168 0.250) 0.727 2.072 ( 0.895 -0.713 -0.612) 1.298 2.106 ( 1.551 0.085 0.113) 1.557 2.130 ( 1.391 0.214 0.128) 1.413 2.139 ( 2.300 -0.501 -0.007) 2.354 2.167 ( -0.236 -0.017 0.049) 0.242 2.180 ( 0.113 -0.577 0.699) 0.913 2.196 ( -2.301 -1.252 -0.578) 2.683 2.231 ( -1.308 -0.098 0.242) 1.334 2.246 ( -1.357 -0.242 0.193) 1.392 2.270 ( 0.184 0.699 0.074) 0.727 2.292 ( -0.107 0.239 -0.793) 0.835 2.361 ( 0.156 0.597 -0.044) 0.619 2.384 ( 0.890 -0.407 0.259) 1.012 2.394 ( -0.926 -0.528 -0.389) 1.134 2.460 ( -2.458 -2.376 0.682) 3.486 2.862 ( 1.844 0.337 0.032) 1.875 2.886 ( 0.994 -0.429 0.155) 1.094 2.950 ( 2.051 0.416 0.404) 2.131 3.001 ( 1.182 -1.970 -0.732) 2.411 4.094 ( 0.145 0.130 0.206) 0.283 4.102 ( 0.136 -0.266 0.097) 0.314 4.106 ( -0.211 0.136 -0.318) 0.405 4.110 ( -0.091 -0.032 -0.005) 0.097 6.363 ( -0.099 -0.229 0.924) 0.957 6.405 ( 0.102 -0.815 0.767) 1.124 6.431 ( 0.073 0.381 -0.385) 0.547 6.461 ( -1.756 -1.455 -0.954) 2.472 6.496 ( 1.109 -0.375 1.758) 2.112 6.529 ( 0.726 -1.867 0.385) 2.040 6.632 ( 3.075 -0.287 -1.036) 3.257 6.665 ( 1.556 -1.769 0.067) 2.357 6.720 ( -0.621 2.680 0.083) 2.753 6.749 ( -0.230 1.745 -0.564) 1.848 6.822 ( -3.009 0.939 0.321) 3.168 6.837 ( -2.968 1.315 -1.215) 3.466 ======================= Grid point 64 (32/40) ======================= q-point: (-0.50 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-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 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.357 ( 0.444 3.518 3.350) 4.878 0.442 ( -1.935 1.923 -2.531) 3.721 0.453 ( 0.631 3.641 -1.277) 3.910 0.494 ( 1.715 2.018 -1.933) 3.278 0.565 ( 0.451 1.376 0.480) 1.526 0.608 ( -1.659 1.404 -2.833) 3.571 0.681 ( -0.300 -1.013 2.626) 2.830 0.692 ( -0.196 0.235 2.408) 2.427 0.722 ( -1.868 2.255 3.395) 4.484 0.737 ( -0.024 -1.339 -0.129) 1.345 0.793 ( 1.788 -0.877 0.188) 2.001 0.829 ( 0.011 1.879 -3.576) 4.040 0.838 ( 0.716 2.095 -0.469) 2.263 0.856 ( 0.388 -2.258 2.341) 3.276 0.881 ( 0.404 1.256 -2.501) 2.827 0.930 ( 0.458 0.126 -0.615) 0.777 0.965 ( 0.387 -1.078 -0.468) 1.237 0.996 ( -0.360 -1.018 1.776) 2.079 1.003 ( -0.880 1.241 -1.751) 2.320 1.034 ( -0.120 -0.432 -1.512) 1.577 1.116 ( 0.093 -0.566 1.857) 1.944 1.139 ( -0.038 -0.904 -0.154) 0.918 1.175 ( 1.036 2.622 1.309) 3.108 1.216 ( -1.488 0.686 -2.018) 2.599 1.463 ( 2.213 0.622 1.678) 2.847 1.482 ( -0.413 0.154 1.585) 1.646 1.496 ( -0.964 -0.656 1.011) 1.543 1.531 ( 0.645 -2.030 -1.211) 2.450 1.566 ( -0.606 0.275 -1.117) 1.300 1.577 ( -1.819 -0.395 -1.579) 2.441 1.639 ( -0.142 -0.249 0.981) 1.022 1.662 ( 1.406 -0.912 -0.754) 1.838 1.942 ( 0.312 -0.379 0.488) 0.692 1.950 ( 0.947 -0.697 0.206) 1.194 2.017 ( -0.632 0.273 -0.120) 0.699 2.036 ( -0.139 -0.366 -1.056) 1.126 2.059 ( -1.166 1.052 1.296) 2.036 2.086 ( 0.437 -0.096 -1.074) 1.164 2.118 ( 2.089 -0.125 1.012) 2.325 2.134 ( -2.225 -0.851 -0.152) 2.387 2.160 ( 0.448 0.281 0.511) 0.735 2.170 ( -0.165 0.039 -0.265) 0.314 2.188 ( -0.365 -0.437 0.699) 0.902 2.198 ( -0.481 -0.714 0.721) 1.123 2.203 ( 0.085 -0.555 -0.641) 0.852 2.219 ( 0.997 -1.042 -1.019) 1.766 2.270 ( -0.553 0.924 0.757) 1.317 2.293 ( 0.553 0.305 -1.119) 1.285 2.362 ( 0.402 0.055 0.776) 0.876 2.373 ( -0.517 -0.064 -0.459) 0.694 2.405 ( -0.455 -0.652 0.917) 1.214 2.421 ( 0.489 -1.772 -0.492) 1.903 2.889 ( 0.133 0.009 0.164) 0.212 2.894 ( 0.054 -0.284 -0.286) 0.407 2.980 ( 0.425 -0.190 1.128) 1.221 3.005 ( -0.574 -1.239 -1.058) 1.728 4.095 ( -0.014 0.188 0.218) 0.289 4.102 ( -0.012 0.230 -0.379) 0.443 4.104 ( -0.228 -0.214 0.341) 0.462 4.110 ( 0.250 -0.152 -0.204) 0.356 6.377 ( 1.215 -0.331 2.117) 2.463 6.410 ( -0.067 -1.004 0.609) 1.176 6.425 ( -1.131 -0.500 -1.791) 2.177 6.432 ( 0.095 -0.419 -1.227) 1.300 6.509 ( -0.235 -0.671 2.697) 2.789 6.534 ( -0.272 -1.648 0.332) 1.703 6.664 ( -0.650 0.365 0.011) 0.745 6.687 ( 1.413 -0.766 -1.944) 2.522 6.721 ( 0.048 2.121 1.125) 2.402 6.747 ( -0.132 1.303 -0.790) 1.529 6.780 ( -0.464 0.970 0.252) 1.104 6.801 ( 0.169 0.925 -1.286) 1.593 ======================= Grid point 65 (33/40) ======================= q-point: (-0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-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 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.350 ( -3.945 3.079 1.104) 5.124 0.376 ( -1.548 5.141 1.409) 5.550 0.455 ( 0.073 3.131 -4.316) 5.332 0.508 ( 0.880 0.924 -0.339) 1.320 0.572 ( -2.936 -0.554 1.997) 3.594 0.599 ( 0.893 2.935 -2.949) 4.256 0.651 ( 0.054 1.803 0.355) 1.838 0.682 ( -0.290 -0.868 0.440) 1.015 0.695 ( -1.553 0.562 3.471) 3.844 0.737 ( -0.188 0.080 -1.633) 1.645 0.785 ( -1.668 -0.006 -0.078) 1.670 0.831 ( 0.785 0.857 1.689) 2.050 0.841 ( 0.193 1.570 0.320) 1.614 0.878 ( -0.594 1.702 -0.630) 1.910 0.906 ( 1.639 -1.307 2.069) 2.945 0.920 ( -1.127 -1.605 -3.696) 4.184 0.948 ( -3.066 0.336 0.710) 3.165 0.973 ( 0.661 0.111 0.773) 1.023 1.013 ( 0.872 -0.063 -1.194) 1.480 1.028 ( 0.246 -0.511 -1.829) 1.915 1.132 ( 0.798 -0.525 1.326) 1.634 1.142 ( 0.013 -1.079 -1.003) 1.474 1.195 ( 0.110 1.570 -1.221) 1.992 1.210 ( 1.694 1.253 1.650) 2.676 1.446 ( -1.914 -0.623 -1.132) 2.309 1.471 ( -1.550 -1.312 1.156) 2.337 1.521 ( -0.033 -0.144 -0.345) 0.375 1.545 ( 2.474 0.894 1.726) 3.147 1.554 ( 0.636 -1.554 -0.657) 1.803 1.590 ( 1.638 -0.908 2.064) 2.787 1.643 ( 1.581 1.441 -1.682) 2.722 1.694 ( 1.472 -0.550 -1.157) 1.952 1.925 ( -1.299 0.501 -0.561) 1.501 1.975 ( 0.865 -1.773 -0.900) 2.168 1.999 ( -2.092 0.678 1.158) 2.485 2.015 ( -0.718 0.555 1.158) 1.471 2.044 ( -0.180 -0.511 -0.140) 0.559 2.054 ( -2.144 -0.861 0.061) 2.312 2.110 ( -2.897 -0.599 0.150) 2.962 2.129 ( -2.249 -0.602 -0.368) 2.357 2.144 ( -0.114 0.077 -0.029) 0.140 2.171 ( 1.180 0.194 1.361) 1.812 2.178 ( 0.638 -0.440 -0.421) 0.882 2.185 ( 0.454 -1.116 -0.320) 1.247 2.229 ( 0.944 0.013 0.472) 1.055 2.256 ( 1.691 -0.355 -0.352) 1.764 2.264 ( 0.098 0.861 0.168) 0.883 2.293 ( -0.381 -0.133 -0.693) 0.803 2.361 ( -0.998 0.230 -0.019) 1.024 2.381 ( 0.149 -0.535 0.238) 0.604 2.398 ( 0.984 0.323 -0.411) 1.114 2.462 ( 2.355 -2.080 0.540) 3.188 2.865 ( -1.716 0.330 -0.171) 1.756 2.890 ( -0.761 -0.543 -0.062) 0.937 2.957 ( -2.481 -0.154 0.205) 2.494 2.988 ( -1.081 -1.300 -0.173) 1.699 4.095 ( -0.006 0.041 0.121) 0.127 4.098 ( -0.304 -0.186 0.319) 0.478 4.104 ( 0.177 0.243 -0.243) 0.387 4.115 ( 0.143 -0.145 -0.203) 0.288 6.390 ( -0.814 -0.485 -1.139) 1.481 6.408 ( 1.075 0.216 1.539) 1.889 6.431 ( 1.084 -0.924 0.506) 1.512 6.437 ( 0.766 -0.806 -0.961) 1.470 6.491 ( -1.706 -0.800 2.282) 2.959 6.522 ( -1.002 -1.579 0.472) 1.928 6.634 ( -2.057 -0.222 -0.973) 2.286 6.670 ( -2.679 -1.704 -0.294) 3.189 6.722 ( 0.433 2.625 -0.050) 2.661 6.751 ( 0.725 1.253 -0.594) 1.565 6.817 ( 3.201 1.857 0.349) 3.717 6.837 ( 3.006 0.821 -0.983) 3.267 ======================= Grid point 66 (34/40) ======================= q-point: (-0.17 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-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 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.267 ( -1.838 4.467 -1.489) 5.055 0.350 ( -2.895 2.842 4.020) 5.712 0.455 ( -1.241 1.583 -4.641) 5.058 0.472 ( -2.568 4.395 -0.367) 5.104 0.558 ( 3.016 0.040 2.216) 3.743 0.615 ( 0.711 2.871 -1.613) 3.369 0.666 ( 0.749 1.442 -0.200) 1.637 0.681 ( 0.230 -0.289 -0.393) 0.539 0.686 ( -0.202 -0.932 -1.456) 1.741 0.717 ( -2.255 0.936 0.699) 2.540 0.770 ( -3.945 3.007 1.374) 5.147 0.781 ( 0.835 1.734 2.662) 3.285 0.835 ( -2.209 3.387 1.648) 4.366 0.872 ( -0.531 -1.064 -1.724) 2.095 0.902 ( -0.194 0.636 -1.197) 1.370 0.921 ( 0.427 -1.754 -0.126) 1.810 0.940 ( 1.839 -1.174 1.035) 2.415 0.982 ( 0.295 -0.375 -0.326) 0.578 1.025 ( 0.724 -1.813 0.169) 1.959 1.042 ( 0.972 -0.040 -2.133) 2.344 1.128 ( -0.631 -0.448 0.329) 0.841 1.138 ( -1.014 -0.713 -0.545) 1.354 1.209 ( 1.016 1.452 -0.252) 1.790 1.237 ( 0.647 0.137 0.522) 0.842 1.411 ( -1.316 -0.571 -0.266) 1.459 1.435 ( -1.732 -1.276 0.113) 2.154 1.522 ( 0.384 -0.762 0.091) 0.858 1.540 ( -0.989 -1.489 -0.839) 1.975 1.617 ( 3.211 1.038 2.281) 4.073 1.645 ( 2.809 0.076 2.379) 3.681 1.694 ( 3.049 1.241 -1.972) 3.838 1.719 ( 1.256 0.475 -1.768) 2.220 1.901 ( -0.774 1.299 -0.410) 1.567 1.959 ( -1.521 0.729 -0.184) 1.696 1.984 ( -0.069 -2.503 -1.116) 2.741 1.999 ( -1.817 -0.802 0.574) 2.068 2.014 ( -0.760 0.011 1.167) 1.393 2.045 ( -0.424 -0.865 0.951) 1.354 2.057 ( -1.500 -0.809 0.269) 1.725 2.079 ( -2.206 -0.694 -0.076) 2.314 2.150 ( 0.477 0.197 -0.286) 0.590 2.178 ( -0.383 -0.173 0.223) 0.476 2.184 ( -0.044 -0.003 1.577) 1.578 2.212 ( 1.595 -1.255 -1.562) 2.561 2.252 ( 0.986 0.533 -0.253) 1.149 2.257 ( -1.087 -0.519 0.418) 1.275 2.271 ( 0.706 -0.116 0.553) 0.904 2.306 ( 1.224 -0.621 -0.349) 1.416 2.338 ( -0.823 0.866 0.500) 1.296 2.378 ( -0.211 -0.583 -0.747) 0.971 2.403 ( -0.635 0.781 -0.562) 1.153 2.482 ( -1.172 -2.693 0.807) 3.046 2.837 ( -0.689 0.712 -0.346) 1.049 2.863 ( -1.927 -0.372 0.198) 1.972 2.912 ( -1.210 0.729 0.187) 1.425 2.958 ( -1.661 -1.360 -0.374) 2.180 4.094 ( -0.124 -0.125 0.339) 0.382 4.096 ( 0.119 -0.153 -0.005) 0.194 4.107 ( 0.116 0.159 -0.093) 0.218 4.115 ( -0.074 -0.103 -0.224) 0.258 6.385 ( 0.547 0.275 -0.569) 0.836 6.421 ( 0.492 -0.447 -0.153) 0.682 6.446 ( 0.040 0.430 -0.472) 0.640 6.456 ( -1.802 -0.381 1.185) 2.190 6.470 ( 1.812 -1.548 2.314) 3.322 6.500 ( -0.696 -1.952 0.115) 2.076 6.584 ( -2.701 -1.211 -0.956) 3.111 6.611 ( -2.520 -1.944 -0.420) 3.210 6.735 ( 0.776 2.565 0.309) 2.697 6.764 ( 0.515 1.641 -0.498) 1.790 6.882 ( 2.745 1.916 0.535) 3.390 6.902 ( 3.111 0.555 -1.093) 3.344 ======================= Grid point 67 (35/40) ======================= q-point: ( 0.00 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-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 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.310 ( -0.307 -1.262 -0.537) 1.405 0.310 ( -0.307 1.262 -0.537) 1.405 0.492 ( 0.741 -2.071 0.904) 2.378 0.492 ( 0.741 2.071 0.904) 2.378 0.603 ( 0.070 -1.678 -1.670) 2.368 0.603 ( 0.070 1.678 -1.670) 2.368 0.670 ( -0.767 -2.398 0.161) 2.523 0.670 ( -0.767 2.398 0.161) 2.523 0.709 ( 0.698 -0.980 -1.362) 1.817 0.709 ( 0.698 0.980 -1.362) 1.817 0.820 ( 0.182 -2.560 1.434) 2.940 0.820 ( 0.182 2.560 1.434) 2.940 0.838 ( -1.271 -1.636 1.523) 2.571 0.838 ( -1.271 1.636 1.523) 2.571 0.907 ( -0.479 -3.939 0.914) 4.072 0.907 ( -0.479 3.939 0.914) 4.072 0.963 ( 1.465 -2.074 -0.580) 2.604 0.963 ( 1.465 2.074 -0.580) 2.604 1.045 ( 0.594 -0.295 -1.360) 1.513 1.045 ( 0.594 0.295 -1.360) 1.513 1.100 ( -0.700 -0.944 -0.522) 1.286 1.100 ( -0.700 0.944 -0.522) 1.286 1.234 ( -0.149 -0.086 -0.157) 0.233 1.234 ( -0.149 0.086 -0.157) 0.233 1.400 ( 0.031 -0.246 0.334) 0.416 1.400 ( 0.031 0.246 0.334) 0.416 1.511 ( -0.164 -0.267 -0.403) 0.511 1.511 ( -0.164 0.267 -0.403) 0.511 1.682 ( 0.434 -0.424 2.537) 2.608 1.682 ( 0.434 0.424 2.537) 2.608 1.742 ( -0.266 -0.386 -2.324) 2.371 1.742 ( -0.266 0.386 -2.324) 2.371 1.931 ( -0.281 -1.481 0.104) 1.511 1.931 ( -0.281 1.481 0.104) 1.511 1.948 ( 0.181 -0.778 -1.071) 1.336 1.948 ( 0.181 0.778 -1.071) 1.336 2.019 ( -0.032 -0.568 1.214) 1.341 2.019 ( -0.032 0.568 1.214) 1.341 2.043 ( -0.001 -0.238 0.655) 0.696 2.043 ( -0.001 0.238 0.655) 0.696 2.171 ( 0.130 -0.394 0.278) 0.499 2.171 ( 0.130 0.394 0.278) 0.499 2.190 ( 0.017 -1.157 -0.423) 1.232 2.190 ( 0.017 1.157 -0.423) 1.232 2.263 ( 0.104 -1.147 0.739) 1.369 2.263 ( 0.104 1.147 0.739) 1.369 2.282 ( -0.147 -0.933 -0.543) 1.090 2.282 ( -0.147 0.933 -0.543) 1.090 2.363 ( 0.475 -0.956 -0.404) 1.141 2.363 ( 0.475 0.956 -0.404) 1.141 2.412 ( -0.514 -0.394 0.088) 0.653 2.412 ( -0.514 0.394 0.088) 0.653 2.843 ( -0.070 -0.312 0.044) 0.323 2.843 ( -0.070 0.312 0.044) 0.323 2.918 ( 0.066 -0.781 -0.111) 0.792 2.918 ( 0.066 0.781 -0.111) 0.792 4.093 ( 0.019 -0.164 0.113) 0.201 4.093 ( 0.019 0.164 0.113) 0.201 4.111 ( -0.012 -0.100 -0.103) 0.144 4.111 ( -0.012 0.100 -0.103) 0.144 6.409 ( -0.464 -0.533 0.318) 0.775 6.409 ( -0.464 0.533 0.318) 0.775 6.441 ( -0.011 -0.258 0.119) 0.285 6.441 ( -0.011 0.258 0.119) 0.285 6.488 ( 0.706 -0.325 0.606) 0.986 6.488 ( 0.706 0.325 0.606) 0.986 6.534 ( -0.279 -1.423 -0.812) 1.662 6.534 ( -0.279 1.423 -0.812) 1.662 6.784 ( 0.052 -0.590 0.105) 0.602 6.784 ( 0.052 0.590 0.105) 0.602 6.933 ( -0.012 -0.466 -0.226) 0.518 6.933 ( -0.012 0.466 -0.226) 0.518 ======================= Grid point 69 (36/40) ======================= q-point: ( 0.17 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-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 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.337 ( 2.863 -2.761 0.019) 3.978 0.337 ( 2.863 2.761 0.019) 3.978 0.519 ( 1.191 -3.041 -0.419) 3.293 0.519 ( 1.191 3.041 -0.419) 3.293 0.609 ( 1.025 -2.078 -1.367) 2.690 0.609 ( 1.025 2.078 -1.367) 2.690 0.660 ( -0.544 -2.761 1.155) 3.042 0.660 ( -0.544 2.761 1.155) 3.042 0.704 ( -0.551 -0.966 -1.902) 2.204 0.704 ( -0.551 0.966 -1.902) 2.204 0.808 ( -0.854 -2.741 -0.369) 2.894 0.808 ( -0.854 2.741 -0.369) 2.894 0.843 ( 0.434 -0.393 3.707) 3.753 0.843 ( 0.434 0.393 3.707) 3.753 0.920 ( 1.826 -3.325 1.391) 4.041 0.920 ( 1.826 3.325 1.391) 4.041 0.974 ( -0.601 -1.488 -1.177) 1.990 0.974 ( -0.601 1.488 -1.177) 1.990 1.024 ( -1.277 -2.187 -2.761) 3.747 1.024 ( -1.277 2.187 -2.761) 3.747 1.115 ( 1.103 -1.080 0.348) 1.583 1.115 ( 1.103 1.080 0.348) 1.583 1.227 ( -0.401 -0.935 0.157) 1.029 1.227 ( -0.401 0.935 0.157) 1.029 1.414 ( 1.199 -0.680 0.131) 1.385 1.414 ( 1.199 0.680 0.131) 1.385 1.511 ( 0.169 -0.289 0.122) 0.357 1.511 ( 0.169 0.289 0.122) 0.357 1.661 ( -2.254 -0.534 2.414) 3.345 1.661 ( -2.254 0.534 2.414) 3.345 1.700 ( -3.089 -1.072 -2.671) 4.222 1.700 ( -3.089 1.072 -2.671) 4.222 1.922 ( -0.099 -1.226 0.041) 1.231 1.922 ( -0.099 1.226 0.041) 1.231 1.985 ( 2.281 -1.153 -0.223) 2.565 1.985 ( 2.281 1.153 -0.223) 2.565 2.029 ( 0.901 -0.365 0.952) 1.361 2.029 ( 0.901 0.365 0.952) 1.361 2.059 ( 1.798 -0.645 0.031) 1.910 2.059 ( 1.798 0.645 0.031) 1.910 2.168 ( -0.199 -1.002 0.053) 1.023 2.168 ( -0.199 1.002 0.053) 1.023 2.190 ( -0.494 -1.235 -0.186) 1.343 2.190 ( -0.494 1.235 -0.186) 1.343 2.256 ( -0.606 -0.804 0.365) 1.071 2.256 ( -0.606 0.804 0.365) 1.071 2.283 ( 0.048 -0.688 -0.332) 0.766 2.283 ( 0.048 0.688 -0.332) 0.766 2.366 ( 0.267 -0.531 -0.599) 0.844 2.366 ( 0.267 0.531 -0.599) 0.844 2.423 ( 0.579 -1.902 0.575) 2.069 2.423 ( 0.579 1.902 0.575) 2.069 2.850 ( 0.820 -0.801 0.085) 1.149 2.850 ( 0.820 0.801 0.085) 1.149 2.934 ( 1.451 -1.190 -0.144) 1.882 2.934 ( 1.451 1.190 -0.144) 1.882 4.094 ( 0.076 -0.253 0.115) 0.288 4.094 ( 0.076 0.253 0.115) 0.288 4.111 ( -0.024 -0.041 -0.117) 0.126 4.111 ( -0.024 0.041 -0.117) 0.126 6.389 ( -1.047 -0.851 0.356) 1.395 6.389 ( -1.047 0.851 0.356) 1.395 6.452 ( 0.141 -1.043 0.579) 1.201 6.452 ( 0.141 1.043 0.579) 1.201 6.485 ( 0.160 -0.601 -0.081) 0.627 6.485 ( 0.160 0.601 -0.081) 0.627 6.573 ( 3.067 -1.340 -0.445) 3.376 6.573 ( 3.067 1.340 -0.445) 3.376 6.777 ( -0.713 -0.456 -0.051) 0.848 6.777 ( -0.713 0.456 -0.051) 0.848 6.903 ( -2.667 -0.580 -0.262) 2.741 6.903 ( -2.667 0.580 -0.262) 2.741 ======================= Grid point 71 (37/40) ======================= q-point: ( 0.33 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-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 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.406 ( 3.248 -1.505 1.099) 3.745 0.406 ( 3.248 1.505 1.099) 3.745 0.519 ( -0.473 -2.608 -2.132) 3.401 0.519 ( -0.473 2.608 -2.132) 3.401 0.610 ( -1.585 -2.742 -0.679) 3.239 0.610 ( -1.585 2.742 -0.679) 3.239 0.668 ( 1.073 -2.008 -1.208) 2.578 0.668 ( 1.073 2.008 -1.208) 2.578 0.717 ( 2.151 -2.430 2.343) 4.003 0.717 ( 2.151 2.430 2.343) 4.003 0.803 ( 0.432 -1.831 -1.029) 2.145 0.803 ( 0.432 1.831 -1.029) 2.145 0.842 ( -0.307 -1.260 2.662) 2.961 0.842 ( -0.307 1.260 2.662) 2.961 0.937 ( -2.536 -0.863 -1.222) 2.945 0.937 ( -2.536 0.863 -1.222) 2.945 0.963 ( 1.194 -1.669 0.820) 2.210 0.963 ( 1.194 1.669 0.820) 2.210 1.014 ( 0.828 -1.852 -2.341) 3.098 1.014 ( 0.828 1.852 -2.341) 3.098 1.124 ( -0.175 -1.156 0.492) 1.268 1.124 ( -0.175 1.156 0.492) 1.268 1.221 ( -0.257 -1.472 0.031) 1.495 1.221 ( -0.257 1.472 0.031) 1.495 1.444 ( 1.768 -1.310 0.328) 2.225 1.444 ( 1.768 1.310 0.328) 2.225 1.509 ( -0.657 -0.544 0.745) 1.132 1.509 ( -0.657 0.544 0.745) 1.132 1.620 ( -2.377 -0.259 0.194) 2.399 1.620 ( -2.377 0.259 0.194) 2.399 1.640 ( -1.355 -1.003 -1.115) 2.021 1.640 ( -1.355 1.003 -1.115) 2.021 1.927 ( 0.490 -0.903 0.343) 1.083 1.927 ( 0.490 0.903 0.343) 1.083 2.021 ( 1.193 -0.379 0.238) 1.274 2.021 ( 1.193 0.379 0.238) 1.274 2.053 ( 1.330 -0.918 -0.041) 1.617 2.053 ( 1.330 0.918 -0.041) 1.617 2.114 ( 3.211 -0.826 -0.513) 3.355 2.114 ( 3.211 0.826 -0.513) 3.355 2.157 ( -1.366 -1.271 0.112) 1.870 2.157 ( -1.366 1.271 0.112) 1.870 2.175 ( -0.279 -0.355 0.181) 0.486 2.175 ( -0.279 0.355 0.181) 0.486 2.236 ( -1.502 -0.552 0.081) 1.602 2.236 ( -1.502 0.552 0.081) 1.602 2.287 ( 0.349 -0.695 -0.163) 0.795 2.287 ( 0.349 0.695 -0.163) 0.795 2.371 ( -0.027 -0.585 -0.283) 0.650 2.371 ( -0.027 0.585 -0.283) 0.650 2.414 ( -1.285 -1.709 0.559) 2.209 2.414 ( -1.285 1.709 0.559) 2.209 2.874 ( 1.306 -0.657 0.080) 1.464 2.874 ( 1.306 0.657 0.080) 1.464 2.968 ( 1.590 -1.174 -0.118) 1.980 2.968 ( 1.590 1.174 -0.118) 1.980 4.097 ( 0.195 -0.203 0.175) 0.331 4.097 ( 0.195 0.203 0.175) 0.331 4.109 ( -0.137 -0.112 -0.186) 0.257 4.109 ( -0.137 0.112 -0.186) 0.257 6.377 ( -0.095 -1.369 0.795) 1.586 6.377 ( -0.095 1.369 0.795) 1.586 6.442 ( -0.818 -0.607 -0.678) 1.224 6.442 ( -0.818 0.607 -0.678) 1.224 6.500 ( 0.806 -0.719 1.009) 1.478 6.500 ( 0.806 0.719 1.009) 1.478 6.634 ( 2.812 -0.788 -0.499) 2.963 6.634 ( 2.812 0.788 -0.499) 2.963 6.761 ( -0.626 -0.828 -0.075) 1.041 6.761 ( -0.626 0.828 -0.075) 1.041 6.841 ( -3.051 -0.679 -0.483) 3.163 6.841 ( -3.051 0.679 -0.483) 3.163 ======================= Grid point 73 (38/40) ======================= q-point: (-0.50 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-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 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.448 ( 0.756 -3.297 1.749) 3.808 0.448 ( 0.756 3.297 1.749) 3.808 0.513 ( -0.653 -1.760 -2.720) 3.305 0.513 ( -0.653 1.760 -2.720) 3.305 0.581 ( -0.255 -3.077 -0.985) 3.241 0.581 ( -0.255 3.077 -0.985) 3.241 0.672 ( -0.040 -1.405 -0.725) 1.581 0.672 ( -0.040 1.405 -0.725) 1.581 0.762 ( 0.599 -1.181 3.888) 4.107 0.762 ( 0.599 1.181 3.888) 4.107 0.788 ( -1.237 -3.008 2.781) 4.279 0.788 ( -1.237 3.008 2.781) 4.279 0.878 ( 0.511 -1.886 -2.313) 3.028 0.878 ( 0.511 1.886 -2.313) 3.028 0.886 ( 0.804 -2.086 -3.900) 4.495 0.886 ( 0.804 2.086 -3.900) 4.495 0.971 ( -0.261 -0.845 2.409) 2.566 0.971 ( -0.261 0.845 2.409) 2.566 1.024 ( -0.153 -0.630 -2.001) 2.103 1.024 ( -0.153 0.630 -2.001) 2.103 1.121 ( 0.075 -0.702 0.824) 1.085 1.121 ( 0.075 0.702 0.824) 1.085 1.217 ( -0.105 -0.930 -0.136) 0.946 1.217 ( -0.105 0.930 -0.136) 0.946 1.484 ( -1.400 -0.472 1.157) 1.877 1.484 ( -1.400 0.472 1.157) 1.877 1.489 ( 2.209 -1.053 0.633) 2.527 1.489 ( 2.209 1.053 0.633) 2.527 1.571 ( -1.882 -0.189 -1.141) 2.209 1.571 ( -1.882 0.189 -1.141) 2.209 1.644 ( 1.112 -0.660 -0.382) 1.348 1.644 ( 1.112 0.660 -0.382) 1.348 1.940 ( 0.537 -0.213 0.188) 0.608 1.940 ( 0.537 0.213 0.188) 0.608 2.026 ( -0.341 -0.499 -0.311) 0.679 2.026 ( -0.341 0.499 -0.311) 0.679 2.079 ( -0.555 -0.657 0.434) 0.963 2.079 ( -0.555 0.657 0.434) 0.963 2.117 ( -0.019 -0.370 -0.077) 0.379 2.117 ( -0.019 0.370 -0.077) 0.379 2.170 ( 0.177 -0.344 0.160) 0.418 2.170 ( 0.177 0.344 0.160) 0.418 2.186 ( 0.017 -0.272 0.548) 0.612 2.186 ( 0.017 0.272 0.548) 0.612 2.201 ( 0.148 -0.458 -0.948) 1.063 2.201 ( 0.148 0.458 -0.948) 1.063 2.290 ( -0.194 -0.688 0.270) 0.765 2.290 ( -0.194 0.688 0.270) 0.765 2.365 ( 0.035 -0.599 -0.166) 0.623 2.365 ( 0.035 0.599 -0.166) 0.623 2.401 ( 0.166 -0.146 0.309) 0.380 2.401 ( 0.166 0.146 0.309) 0.380 2.890 ( 0.084 -0.104 0.004) 0.134 2.890 ( 0.084 0.104 0.004) 0.134 2.984 ( -0.073 -0.616 -0.037) 0.621 2.984 ( -0.073 0.616 -0.037) 0.621 4.100 ( -0.110 -0.182 0.322) 0.386 4.100 ( -0.110 0.182 0.322) 0.386 4.107 ( 0.105 -0.166 -0.333) 0.387 4.107 ( 0.105 0.166 -0.333) 0.387 6.386 ( 0.754 -1.043 1.322) 1.845 6.386 ( 0.754 1.043 1.322) 1.845 6.424 ( -0.744 -0.413 -1.475) 1.703 6.424 ( -0.744 0.413 -1.475) 1.703 6.509 ( -0.196 -0.598 1.511) 1.637 6.509 ( -0.196 0.598 1.511) 1.637 6.669 ( 0.237 -0.500 -0.899) 1.055 6.669 ( 0.237 0.500 -0.899) 1.055 6.756 ( -0.073 -0.722 0.581) 0.929 6.756 ( -0.073 0.722 0.581) 0.929 6.802 ( 0.016 -0.809 -0.981) 1.272 6.802 ( 0.016 0.809 -0.981) 1.272 ======================= Grid point 75 (39/40) ======================= q-point: (-0.33 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-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 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.428 ( -3.569 -2.567 0.312) 4.408 0.428 ( -3.569 2.567 0.312) 4.408 0.492 ( 0.231 -2.855 -0.639) 2.934 0.492 ( 0.231 2.855 -0.639) 2.934 0.596 ( 0.863 -3.038 -0.643) 3.223 0.596 ( 0.863 3.038 -0.643) 3.223 0.671 ( 0.064 -0.542 -1.232) 1.347 0.671 ( 0.064 0.542 -1.232) 1.347 0.734 ( -1.889 -3.151 2.095) 4.229 0.734 ( -1.889 3.151 2.095) 4.229 0.793 ( 0.045 -3.807 0.671) 3.866 0.793 ( 0.045 3.807 0.671) 3.866 0.868 ( 1.321 -0.630 -1.508) 2.101 0.868 ( 1.321 0.630 -1.508) 2.101 0.917 ( -0.382 -2.080 0.730) 2.237 0.917 ( -0.382 2.080 0.730) 2.237 0.960 ( -1.237 -1.206 1.366) 2.203 0.960 ( -1.237 1.206 1.366) 2.203 1.019 ( 0.502 -0.457 -2.664) 2.749 1.019 ( 0.502 0.457 -2.664) 2.749 1.126 ( 0.151 -0.178 0.301) 0.381 1.126 ( 0.151 0.178 0.301) 0.381 1.220 ( 0.456 -0.485 0.105) 0.674 1.220 ( 0.456 0.485 0.105) 0.674 1.446 ( -1.926 -0.722 0.107) 2.059 1.446 ( -1.926 0.722 0.107) 2.059 1.527 ( -0.098 -0.799 -0.044) 0.806 1.527 ( -0.098 0.799 -0.044) 0.806 1.568 ( 2.659 -1.096 1.645) 3.313 1.568 ( 2.659 1.096 1.645) 3.313 1.673 ( 1.922 -1.310 -1.621) 2.835 1.673 ( 1.922 1.310 -1.621) 2.835 1.942 ( -0.235 -1.151 -0.615) 1.326 1.942 ( -0.235 1.151 -0.615) 1.326 2.015 ( -1.170 -0.661 0.640) 1.488 2.015 ( -1.170 0.661 0.640) 1.488 2.039 ( -1.605 -0.230 0.739) 1.782 2.039 ( -1.605 0.230 0.739) 1.782 2.112 ( -2.771 -0.716 -0.325) 2.880 2.112 ( -2.771 0.716 -0.325) 2.880 2.156 ( 0.703 -1.009 -0.021) 1.230 2.156 ( 0.703 1.009 -0.021) 1.230 2.177 ( 0.295 -0.082 0.201) 0.366 2.177 ( 0.295 0.082 0.201) 0.366 2.240 ( 1.540 -0.890 -0.137) 1.784 2.240 ( 1.540 0.890 -0.137) 1.784 2.282 ( -0.288 -0.776 0.067) 0.830 2.282 ( -0.288 0.776 0.067) 0.830 2.369 ( -0.113 -0.505 -0.127) 0.533 2.369 ( -0.113 0.505 -0.127) 0.533 2.421 ( 1.467 -1.581 0.100) 2.159 2.421 ( 1.467 1.581 0.100) 2.159 2.877 ( -1.222 -0.665 -0.081) 1.394 2.877 ( -1.222 0.665 -0.081) 1.394 2.965 ( -1.655 -0.795 0.024) 1.837 2.965 ( -1.655 0.795 0.024) 1.837 4.096 ( -0.216 -0.056 0.221) 0.314 4.096 ( -0.216 0.056 0.221) 0.314 4.110 ( 0.151 -0.270 -0.220) 0.380 4.110 ( 0.151 0.270 -0.220) 0.380 6.398 ( 0.055 -1.286 -0.335) 1.330 6.398 ( 0.055 1.286 -0.335) 1.330 6.423 ( 1.107 -0.892 0.404) 1.478 6.423 ( 1.107 0.892 0.404) 1.478 6.495 ( -1.301 -0.854 1.179) 1.952 6.495 ( -1.301 0.854 1.179) 1.952 6.639 ( -2.652 -0.921 -0.709) 2.895 6.639 ( -2.652 0.921 -0.709) 2.895 6.760 ( 0.575 -0.670 0.004) 0.883 6.760 ( 0.575 0.670 0.004) 0.883 6.841 ( 3.180 -0.423 -0.470) 3.242 6.841 ( 3.180 0.423 -0.470) 3.242 ======================= Grid point 77 (40/40) ======================= q-point: (-0.17 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-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 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.350 ( -3.371 -2.594 -0.721) 4.314 0.350 ( -3.371 2.594 -0.721) 4.314 0.491 ( -0.490 -1.901 1.500) 2.470 0.491 ( -0.490 1.901 1.500) 2.470 0.604 ( 0.213 -3.672 -1.790) 4.091 0.604 ( 0.213 3.672 -1.790) 4.091 0.684 ( 1.254 -0.598 -0.687) 1.550 0.684 ( 1.254 0.598 -0.687) 1.550 0.698 ( -1.693 -1.621 0.037) 2.344 0.698 ( -1.693 1.621 0.037) 2.344 0.805 ( 1.169 -2.262 -0.946) 2.716 0.805 ( 1.169 2.262 -0.946) 2.716 0.878 ( -2.561 -2.685 3.088) 4.827 0.878 ( -2.561 2.685 3.088) 4.827 0.913 ( 1.183 -1.368 2.942) 3.454 0.913 ( 1.183 1.368 2.942) 3.454 0.934 ( -0.117 -2.752 -2.092) 3.459 0.934 ( -0.117 2.752 -2.092) 3.459 1.030 ( 0.646 -1.248 -2.323) 2.715 1.030 ( 0.646 1.248 -2.323) 2.715 1.122 ( -0.707 -0.337 -0.107) 0.790 1.122 ( -0.707 0.337 -0.107) 0.790 1.231 ( 0.459 -0.646 -0.088) 0.797 1.231 ( 0.459 0.646 -0.088) 0.797 1.413 ( -1.274 -0.671 0.182) 1.451 1.413 ( -1.274 0.671 0.182) 1.451 1.517 ( -0.444 -0.410 -0.310) 0.680 1.517 ( -0.444 0.410 -0.310) 0.680 1.637 ( 3.205 -0.747 2.333) 4.034 1.637 ( 3.205 0.747 2.333) 4.034 1.717 ( 2.426 -0.740 -2.154) 3.327 1.717 ( 2.426 0.740 -2.154) 3.327 1.935 ( -0.324 -1.941 -0.961) 2.190 1.935 ( -0.324 1.941 -0.961) 2.190 1.978 ( -2.067 -0.990 0.468) 2.339 1.978 ( -2.067 0.990 0.468) 2.339 2.025 ( -0.519 -0.830 1.281) 1.612 2.025 ( -0.519 0.830 1.281) 1.612 2.059 ( -1.904 -0.835 0.003) 2.079 2.059 ( -1.904 0.835 0.003) 2.079 2.164 ( 0.269 -0.940 0.112) 0.984 2.164 ( 0.269 0.940 0.112) 0.984 2.190 ( 0.486 -0.685 -0.068) 0.842 2.190 ( 0.486 0.685 -0.068) 0.842 2.254 ( 0.312 -0.133 0.478) 0.586 2.254 ( 0.312 0.133 0.478) 0.586 2.285 ( 0.248 -1.109 -0.475) 1.232 2.285 ( 0.248 1.109 -0.475) 1.232 2.360 ( -0.441 -1.020 -0.142) 1.120 2.360 ( -0.441 1.020 -0.142) 1.120 2.433 ( -0.595 -1.861 -0.056) 1.954 2.433 ( -0.595 1.861 -0.056) 1.954 2.852 ( -0.922 -0.643 -0.061) 1.126 2.852 ( -0.922 0.643 -0.061) 1.126 2.931 ( -1.351 -1.077 -0.018) 1.728 2.931 ( -1.351 1.077 -0.018) 1.728 4.093 ( -0.051 -0.091 0.160) 0.191 4.093 ( -0.051 0.091 0.160) 0.191 4.112 ( 0.003 -0.207 -0.147) 0.254 4.112 ( 0.003 0.207 -0.147) 0.254 6.402 ( 0.532 -1.183 -0.591) 1.425 6.402 ( 0.532 1.183 -0.591) 1.425 6.453 ( 1.187 -0.485 1.305) 1.830 6.453 ( 1.187 0.485 1.305) 1.830 6.467 ( -1.107 -1.086 0.275) 1.575 6.467 ( -1.107 1.086 0.275) 1.575 6.578 ( -3.018 -0.815 -0.642) 3.192 6.578 ( -3.018 0.815 -0.642) 3.192 6.775 ( 0.748 -0.801 0.048) 1.096 6.775 ( 0.748 0.801 0.048) 1.096 6.904 ( 2.706 -0.319 -0.298) 2.741 6.904 ( 2.706 0.319 -0.298) 2.741 =================== 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 3/7776 10.0 0.632 0.588 0.748 0.000 -0.211 0.000 3/7776 20.0 0.305 0.284 0.358 0.000 -0.087 0.000 3/7776 30.0 0.204 0.185 0.235 0.000 -0.052 0.000 3/7776 40.0 0.154 0.138 0.174 0.000 -0.037 0.000 3/7776 50.0 0.124 0.111 0.139 0.000 -0.028 0.000 3/7776 60.0 0.105 0.093 0.117 0.000 -0.023 0.000 3/7776 70.0 0.092 0.082 0.101 0.000 -0.020 0.000 3/7776 80.0 0.082 0.073 0.089 0.000 -0.017 0.000 3/7776 90.0 0.075 0.066 0.080 0.000 -0.015 0.000 3/7776 100.0 0.069 0.061 0.072 0.000 -0.014 0.000 3/7776 110.0 0.064 0.057 0.067 0.000 -0.012 0.000 3/7776 120.0 0.060 0.053 0.062 0.000 -0.011 0.000 3/7776 130.0 0.056 0.050 0.057 0.000 -0.011 0.000 3/7776 140.0 0.053 0.047 0.054 0.000 -0.010 0.000 3/7776 150.0 0.050 0.045 0.050 0.000 -0.009 0.000 3/7776 160.0 0.048 0.043 0.048 0.000 -0.009 0.000 3/7776 170.0 0.045 0.041 0.045 0.000 -0.008 0.000 3/7776 180.0 0.043 0.039 0.043 0.000 -0.008 0.000 3/7776 190.0 0.041 0.037 0.041 0.000 -0.007 0.000 3/7776 200.0 0.040 0.036 0.039 0.000 -0.007 0.000 3/7776 210.0 0.038 0.034 0.037 0.000 -0.007 0.000 3/7776 220.0 0.037 0.033 0.036 0.000 -0.006 0.000 3/7776 230.0 0.035 0.032 0.034 0.000 -0.006 0.000 3/7776 240.0 0.034 0.031 0.033 0.000 -0.006 0.000 3/7776 250.0 0.033 0.030 0.032 0.000 -0.006 0.000 3/7776 260.0 0.032 0.029 0.030 0.000 -0.005 0.000 3/7776 270.0 0.031 0.028 0.029 0.000 -0.005 0.000 3/7776 280.0 0.030 0.027 0.028 0.000 -0.005 0.000 3/7776 290.0 0.029 0.026 0.028 0.000 -0.005 0.000 3/7776 300.0 0.028 0.025 0.027 0.000 -0.005 0.000 3/7776 310.0 0.027 0.025 0.026 0.000 -0.005 0.000 3/7776 320.0 0.026 0.024 0.025 0.000 -0.004 0.000 3/7776 330.0 0.026 0.023 0.024 0.000 -0.004 0.000 3/7776 340.0 0.025 0.023 0.024 0.000 -0.004 0.000 3/7776 350.0 0.024 0.022 0.023 0.000 -0.004 0.000 3/7776 360.0 0.024 0.022 0.022 0.000 -0.004 0.000 3/7776 370.0 0.023 0.021 0.022 0.000 -0.004 0.000 3/7776 380.0 0.023 0.021 0.021 0.000 -0.004 0.000 3/7776 390.0 0.022 0.020 0.021 0.000 -0.004 0.000 3/7776 400.0 0.022 0.020 0.020 0.000 -0.004 0.000 3/7776 410.0 0.021 0.019 0.020 0.000 -0.003 0.000 3/7776 420.0 0.021 0.019 0.019 0.000 -0.003 0.000 3/7776 430.0 0.020 0.019 0.019 0.000 -0.003 0.000 3/7776 440.0 0.020 0.018 0.019 0.000 -0.003 0.000 3/7776 450.0 0.019 0.018 0.018 0.000 -0.003 0.000 3/7776 460.0 0.019 0.017 0.018 0.000 -0.003 0.000 3/7776 470.0 0.019 0.017 0.017 0.000 -0.003 0.000 3/7776 480.0 0.018 0.017 0.017 0.000 -0.003 0.000 3/7776 490.0 0.018 0.017 0.017 0.000 -0.003 0.000 3/7776 500.0 0.018 0.016 0.016 0.000 -0.003 0.000 3/7776 510.0 0.017 0.016 0.016 0.000 -0.003 0.000 3/7776 520.0 0.017 0.016 0.016 0.000 -0.003 0.000 3/7776 530.0 0.017 0.015 0.016 0.000 -0.003 0.000 3/7776 540.0 0.016 0.015 0.015 0.000 -0.003 0.000 3/7776 550.0 0.016 0.015 0.015 0.000 -0.003 0.000 3/7776 560.0 0.016 0.015 0.015 0.000 -0.003 0.000 3/7776 570.0 0.016 0.014 0.014 0.000 -0.003 0.000 3/7776 580.0 0.015 0.014 0.014 0.000 -0.002 0.000 3/7776 590.0 0.015 0.014 0.014 0.000 -0.002 0.000 3/7776 600.0 0.015 0.014 0.014 0.000 -0.002 0.000 3/7776 610.0 0.015 0.014 0.014 0.000 -0.002 0.000 3/7776 620.0 0.014 0.013 0.013 0.000 -0.002 0.000 3/7776 630.0 0.014 0.013 0.013 0.000 -0.002 0.000 3/7776 640.0 0.014 0.013 0.013 0.000 -0.002 0.000 3/7776 650.0 0.014 0.013 0.013 0.000 -0.002 0.000 3/7776 660.0 0.014 0.013 0.013 0.000 -0.002 0.000 3/7776 670.0 0.013 0.012 0.012 0.000 -0.002 0.000 3/7776 680.0 0.013 0.012 0.012 0.000 -0.002 0.000 3/7776 690.0 0.013 0.012 0.012 0.000 -0.002 0.000 3/7776 700.0 0.013 0.012 0.012 0.000 -0.002 0.000 3/7776 710.0 0.013 0.012 0.012 0.000 -0.002 0.000 3/7776 720.0 0.013 0.012 0.012 0.000 -0.002 0.000 3/7776 730.0 0.012 0.011 0.011 0.000 -0.002 0.000 3/7776 740.0 0.012 0.011 0.011 0.000 -0.002 0.000 3/7776 750.0 0.012 0.011 0.011 0.000 -0.002 0.000 3/7776 760.0 0.012 0.011 0.011 0.000 -0.002 0.000 3/7776 770.0 0.012 0.011 0.011 0.000 -0.002 0.000 3/7776 780.0 0.012 0.011 0.011 0.000 -0.002 0.000 3/7776 790.0 0.011 0.011 0.011 0.000 -0.002 0.000 3/7776 800.0 0.011 0.010 0.010 0.000 -0.002 0.000 3/7776 810.0 0.011 0.010 0.010 0.000 -0.002 0.000 3/7776 820.0 0.011 0.010 0.010 0.000 -0.002 0.000 3/7776 830.0 0.011 0.010 0.010 0.000 -0.002 0.000 3/7776 840.0 0.011 0.010 0.010 0.000 -0.002 0.000 3/7776 850.0 0.011 0.010 0.010 0.000 -0.002 0.000 3/7776 860.0 0.011 0.010 0.010 0.000 -0.002 0.000 3/7776 870.0 0.010 0.010 0.010 0.000 -0.002 0.000 3/7776 880.0 0.010 0.010 0.010 0.000 -0.002 0.000 3/7776 890.0 0.010 0.009 0.009 0.000 -0.002 0.000 3/7776 900.0 0.010 0.009 0.009 0.000 -0.002 0.000 3/7776 910.0 0.010 0.009 0.009 0.000 -0.002 0.000 3/7776 920.0 0.010 0.009 0.009 0.000 -0.002 0.000 3/7776 930.0 0.010 0.009 0.009 0.000 -0.002 0.000 3/7776 940.0 0.010 0.009 0.009 0.000 -0.002 0.000 3/7776 950.0 0.010 0.009 0.009 0.000 -0.002 0.000 3/7776 960.0 0.010 0.009 0.009 0.000 -0.002 0.000 3/7776 970.0 0.009 0.009 0.009 0.000 -0.001 0.000 3/7776 980.0 0.009 0.009 0.009 0.000 -0.001 0.000 3/7776 990.0 0.009 0.009 0.008 0.000 -0.001 0.000 3/7776 1000.0 0.009 0.009 0.008 0.000 -0.001 0.000 3/7776 Thermal conductivity related properties were written into "kappa-m663.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:09:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|