----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 20:43:48]------------------------- Compiled with OpenMP support (max 48 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.826159740148324 0.000000000000000 0.000000000000000 b 0.000000000000000 8.693166140000001 0.000000000000000 c -9.812566046214247 0.000000000000000 15.980671084932004 Atomic positions (fractional): *1 K 0.18414515799858 0.16221174224060 0.26023976187098 39.098 2 K 0.81585484200142 0.66221174224060 0.23976023812902 39.098 3 K 0.81585484200142 0.83778825775940 0.73976023812902 39.098 4 K 0.18414515799858 0.33778825775940 0.76023976187098 39.098 *5 K 0.49933624392534 0.17386464310403 0.57823709417193 39.098 6 K 0.50066375607466 0.67386464310404 0.92176290582807 39.098 7 K 0.50066375607466 0.82613535689596 0.42176290582807 39.098 8 K 0.49933624392534 0.32613535689597 0.07823709417193 39.098 *9 K 0.21243259562028 0.00296055236177 0.91169561166104 39.098 10 K 0.78756740437972 0.50296055236177 0.58830438833896 39.098 11 K 0.78756740437972 0.99703944763823 0.08830438833896 39.098 12 K 0.21243259562028 0.49703944763823 0.41169561166104 39.098 *13 K 0.08451696668818 0.51892158699194 0.92185841629476 39.098 14 K 0.91548303331182 0.01892158699194 0.57814158370524 39.098 15 K 0.91548303331182 0.48107841300806 0.07814158370524 39.098 16 K 0.08451696668818 0.98107841300806 0.42185841629476 39.098 *17 K 0.43796780158991 0.99409514829484 0.74441029315063 39.098 18 K 0.56203219841009 0.49409514829484 0.75558970684937 39.098 19 K 0.56203219841009 0.00590485170516 0.25558970684937 39.098 20 K 0.43796780158991 0.50590485170516 0.24441029315063 39.098 *21 Sn 0.84011688835234 0.35595550806382 0.41279979618897 118.710 22 Sn 0.15988311164766 0.85595550806382 0.08720020381103 118.710 23 Sn 0.15988311164766 0.64404449193618 0.58720020381103 118.710 24 Sn 0.84011688835234 0.14404449193618 0.91279979618897 118.710 *25 Sb 0.57755006767955 0.26328113785122 0.91950362343129 121.760 26 Sb 0.42244993232045 0.76328113785122 0.58049637656871 121.760 27 Sb 0.42244993232045 0.73671886214878 0.08049637656871 121.760 28 Sb 0.57755006767955 0.23671886214878 0.41950362343129 121.760 *29 Sb 0.14836572780098 0.18882732860440 0.06595571843325 121.760 30 Sb 0.85163427219902 0.68882732860440 0.43404428156675 121.760 31 Sb 0.85163427219902 0.81117267139560 0.93404428156675 121.760 32 Sb 0.14836572780098 0.31117267139560 0.56595571843325 121.760 *33 Sb 0.85084318126148 0.26577949974970 0.27056243550034 121.760 34 Sb 0.14915681873852 0.76577949974970 0.22943756449966 121.760 35 Sb 0.14915681873852 0.73422050025030 0.72943756449966 121.760 36 Sb 0.85084318126148 0.23422050025030 0.77056243550034 121.760 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.826159740148324 0.000000000000000 0.000000000000000 b 0.000000000000000 8.693166140000001 0.000000000000000 c -9.812566046214247 0.000000000000000 15.980671084932004 Atomic positions (fractional): *1 K 0.18414515799858 0.16221174224060 0.26023976187098 39.098 > 1 2 K 0.81585484200142 0.66221174224060 0.23976023812902 39.098 > 2 3 K 0.81585484200142 0.83778825775940 0.73976023812902 39.098 > 3 4 K 0.18414515799858 0.33778825775940 0.76023976187098 39.098 > 4 *5 K 0.49933624392534 0.17386464310403 0.57823709417193 39.098 > 5 6 K 0.50066375607466 0.67386464310404 0.92176290582807 39.098 > 6 7 K 0.50066375607466 0.82613535689596 0.42176290582807 39.098 > 7 8 K 0.49933624392534 0.32613535689597 0.07823709417193 39.098 > 8 *9 K 0.21243259562028 0.00296055236177 0.91169561166104 39.098 > 9 10 K 0.78756740437972 0.50296055236177 0.58830438833896 39.098 > 10 11 K 0.78756740437972 0.99703944763823 0.08830438833896 39.098 > 11 12 K 0.21243259562028 0.49703944763823 0.41169561166104 39.098 > 12 *13 K 0.08451696668818 0.51892158699194 0.92185841629476 39.098 > 13 14 K 0.91548303331182 0.01892158699194 0.57814158370524 39.098 > 14 15 K 0.91548303331182 0.48107841300806 0.07814158370524 39.098 > 15 16 K 0.08451696668818 0.98107841300806 0.42185841629476 39.098 > 16 *17 K 0.43796780158991 0.99409514829484 0.74441029315063 39.098 > 17 18 K 0.56203219841009 0.49409514829484 0.75558970684937 39.098 > 18 19 K 0.56203219841009 0.00590485170516 0.25558970684937 39.098 > 19 20 K 0.43796780158991 0.50590485170516 0.24441029315063 39.098 > 20 *21 Sn 0.84011688835234 0.35595550806382 0.41279979618897 118.710 > 21 22 Sn 0.15988311164766 0.85595550806382 0.08720020381103 118.710 > 22 23 Sn 0.15988311164766 0.64404449193618 0.58720020381103 118.710 > 23 24 Sn 0.84011688835234 0.14404449193618 0.91279979618897 118.710 > 24 *25 Sb 0.57755006767955 0.26328113785122 0.91950362343129 121.760 > 25 26 Sb 0.42244993232045 0.76328113785122 0.58049637656871 121.760 > 26 27 Sb 0.42244993232045 0.73671886214878 0.08049637656871 121.760 > 27 28 Sb 0.57755006767955 0.23671886214878 0.41950362343129 121.760 > 28 *29 Sb 0.14836572780098 0.18882732860440 0.06595571843325 121.760 > 29 30 Sb 0.85163427219902 0.68882732860440 0.43404428156675 121.760 > 30 31 Sb 0.85163427219902 0.81117267139560 0.93404428156675 121.760 > 31 32 Sb 0.14836572780098 0.31117267139560 0.56595571843325 121.760 > 32 *33 Sb 0.85084318126148 0.26577949974970 0.27056243550034 121.760 > 33 34 Sb 0.14915681873852 0.76577949974970 0.22943756449966 121.760 > 34 35 Sb 0.14915681873852 0.73422050025030 0.72943756449966 121.760 > 35 36 Sb 0.85084318126148 0.23422050025030 0.77056243550034 121.760 > 36 -------------------------------- super cell -------------------------------- Lattice vectors: a 19.652319480296647 0.000000000000000 0.000000000000000 b 0.000000000000000 17.386332280000001 0.000000000000000 c -9.812566046214247 0.000000000000000 15.980671084932004 Atomic positions (fractional): *1 K 0.09207257899929 0.08110587112030 0.26023976187098 39.098 > 1 2 K 0.59207257899929 0.08110587112030 0.26023976187098 39.098 > 1 3 K 0.09207257899929 0.58110587112030 0.26023976187098 39.098 > 1 4 K 0.59207257899929 0.58110587112030 0.26023976187098 39.098 > 1 5 K 0.40792742100071 0.33110587112030 0.23976023812902 39.098 > 2 6 K 0.90792742100071 0.33110587112030 0.23976023812902 39.098 > 2 7 K 0.40792742100071 0.83110587112030 0.23976023812902 39.098 > 2 8 K 0.90792742100071 0.83110587112030 0.23976023812902 39.098 > 2 9 K 0.40792742100071 0.41889412887970 0.73976023812902 39.098 > 3 10 K 0.90792742100071 0.41889412887970 0.73976023812902 39.098 > 3 11 K 0.40792742100071 0.91889412887970 0.73976023812902 39.098 > 3 12 K 0.90792742100071 0.91889412887970 0.73976023812902 39.098 > 3 13 K 0.09207257899929 0.16889412887970 0.76023976187098 39.098 > 4 14 K 0.59207257899929 0.16889412887970 0.76023976187098 39.098 > 4 15 K 0.09207257899929 0.66889412887970 0.76023976187098 39.098 > 4 16 K 0.59207257899929 0.66889412887970 0.76023976187098 39.098 > 4 *17 K 0.24966812196267 0.08693232155202 0.57823709417193 39.098 > 5 18 K 0.74966812196267 0.08693232155202 0.57823709417193 39.098 > 5 19 K 0.24966812196267 0.58693232155202 0.57823709417193 39.098 > 5 20 K 0.74966812196267 0.58693232155202 0.57823709417193 39.098 > 5 21 K 0.25033187803733 0.33693232155202 0.92176290582807 39.098 > 6 22 K 0.75033187803733 0.33693232155202 0.92176290582807 39.098 > 6 23 K 0.25033187803733 0.83693232155202 0.92176290582807 39.098 > 6 24 K 0.75033187803733 0.83693232155202 0.92176290582807 39.098 > 6 25 K 0.25033187803733 0.41306767844798 0.42176290582807 39.098 > 7 26 K 0.75033187803733 0.41306767844798 0.42176290582807 39.098 > 7 27 K 0.25033187803733 0.91306767844798 0.42176290582807 39.098 > 7 28 K 0.75033187803733 0.91306767844798 0.42176290582807 39.098 > 7 29 K 0.24966812196267 0.16306767844798 0.07823709417193 39.098 > 8 30 K 0.74966812196267 0.16306767844798 0.07823709417193 39.098 > 8 31 K 0.24966812196267 0.66306767844798 0.07823709417193 39.098 > 8 32 K 0.74966812196267 0.66306767844798 0.07823709417193 39.098 > 8 *33 K 0.10621629781014 0.00148027618089 0.91169561166104 39.098 > 9 34 K 0.60621629781014 0.00148027618089 0.91169561166104 39.098 > 9 35 K 0.10621629781014 0.50148027618089 0.91169561166104 39.098 > 9 36 K 0.60621629781014 0.50148027618089 0.91169561166104 39.098 > 9 37 K 0.39378370218986 0.25148027618089 0.58830438833896 39.098 > 10 38 K 0.89378370218986 0.25148027618089 0.58830438833896 39.098 > 10 39 K 0.39378370218986 0.75148027618089 0.58830438833896 39.098 > 10 40 K 0.89378370218986 0.75148027618089 0.58830438833896 39.098 > 10 41 K 0.39378370218986 0.49851972381911 0.08830438833896 39.098 > 11 42 K 0.89378370218986 0.49851972381911 0.08830438833896 39.098 > 11 43 K 0.39378370218986 0.99851972381911 0.08830438833896 39.098 > 11 44 K 0.89378370218986 0.99851972381911 0.08830438833896 39.098 > 11 45 K 0.10621629781014 0.24851972381911 0.41169561166104 39.098 > 12 46 K 0.60621629781014 0.24851972381911 0.41169561166104 39.098 > 12 47 K 0.10621629781014 0.74851972381911 0.41169561166104 39.098 > 12 48 K 0.60621629781014 0.74851972381911 0.41169561166104 39.098 > 12 *49 K 0.04225848334409 0.25946079349597 0.92185841629476 39.098 > 13 50 K 0.54225848334409 0.25946079349597 0.92185841629476 39.098 > 13 51 K 0.04225848334409 0.75946079349597 0.92185841629476 39.098 > 13 52 K 0.54225848334409 0.75946079349597 0.92185841629476 39.098 > 13 53 K 0.45774151665591 0.00946079349597 0.57814158370524 39.098 > 14 54 K 0.95774151665591 0.00946079349597 0.57814158370524 39.098 > 14 55 K 0.45774151665591 0.50946079349597 0.57814158370524 39.098 > 14 56 K 0.95774151665591 0.50946079349597 0.57814158370524 39.098 > 14 57 K 0.45774151665591 0.24053920650403 0.07814158370524 39.098 > 15 58 K 0.95774151665591 0.24053920650403 0.07814158370524 39.098 > 15 59 K 0.45774151665591 0.74053920650403 0.07814158370524 39.098 > 15 60 K 0.95774151665591 0.74053920650403 0.07814158370524 39.098 > 15 61 K 0.04225848334409 0.49053920650403 0.42185841629476 39.098 > 16 62 K 0.54225848334409 0.49053920650403 0.42185841629476 39.098 > 16 63 K 0.04225848334409 0.99053920650403 0.42185841629476 39.098 > 16 64 K 0.54225848334409 0.99053920650403 0.42185841629476 39.098 > 16 *65 K 0.21898390079495 0.49704757414742 0.74441029315063 39.098 > 17 66 K 0.71898390079495 0.49704757414742 0.74441029315063 39.098 > 17 67 K 0.21898390079495 0.99704757414742 0.74441029315063 39.098 > 17 68 K 0.71898390079495 0.99704757414742 0.74441029315063 39.098 > 17 69 K 0.28101609920505 0.24704757414742 0.75558970684937 39.098 > 18 70 K 0.78101609920505 0.24704757414742 0.75558970684937 39.098 > 18 71 K 0.28101609920505 0.74704757414742 0.75558970684937 39.098 > 18 72 K 0.78101609920505 0.74704757414742 0.75558970684937 39.098 > 18 73 K 0.28101609920505 0.00295242585258 0.25558970684937 39.098 > 19 74 K 0.78101609920505 0.00295242585258 0.25558970684937 39.098 > 19 75 K 0.28101609920505 0.50295242585258 0.25558970684937 39.098 > 19 76 K 0.78101609920505 0.50295242585258 0.25558970684937 39.098 > 19 77 K 0.21898390079495 0.25295242585258 0.24441029315063 39.098 > 20 78 K 0.71898390079495 0.25295242585258 0.24441029315063 39.098 > 20 79 K 0.21898390079495 0.75295242585258 0.24441029315063 39.098 > 20 80 K 0.71898390079495 0.75295242585258 0.24441029315063 39.098 > 20 *81 Sn 0.42005844417617 0.17797775403191 0.41279979618897 118.710 > 21 82 Sn 0.92005844417617 0.17797775403191 0.41279979618897 118.710 > 21 83 Sn 0.42005844417617 0.67797775403191 0.41279979618897 118.710 > 21 84 Sn 0.92005844417617 0.67797775403191 0.41279979618897 118.710 > 21 85 Sn 0.07994155582383 0.42797775403191 0.08720020381103 118.710 > 22 86 Sn 0.57994155582383 0.42797775403191 0.08720020381103 118.710 > 22 87 Sn 0.07994155582383 0.92797775403191 0.08720020381103 118.710 > 22 88 Sn 0.57994155582383 0.92797775403191 0.08720020381103 118.710 > 22 89 Sn 0.07994155582383 0.32202224596809 0.58720020381103 118.710 > 23 90 Sn 0.57994155582383 0.32202224596809 0.58720020381103 118.710 > 23 91 Sn 0.07994155582383 0.82202224596809 0.58720020381103 118.710 > 23 92 Sn 0.57994155582383 0.82202224596809 0.58720020381103 118.710 > 23 93 Sn 0.42005844417617 0.07202224596809 0.91279979618897 118.710 > 24 94 Sn 0.92005844417617 0.07202224596809 0.91279979618897 118.710 > 24 95 Sn 0.42005844417617 0.57202224596809 0.91279979618897 118.710 > 24 96 Sn 0.92005844417617 0.57202224596809 0.91279979618897 118.710 > 24 *97 Sb 0.28877503383978 0.13164056892561 0.91950362343129 121.760 > 25 98 Sb 0.78877503383978 0.13164056892561 0.91950362343129 121.760 > 25 99 Sb 0.28877503383978 0.63164056892561 0.91950362343129 121.760 > 25 100 Sb 0.78877503383978 0.63164056892561 0.91950362343129 121.760 > 25 101 Sb 0.21122496616022 0.38164056892561 0.58049637656871 121.760 > 26 102 Sb 0.71122496616022 0.38164056892561 0.58049637656871 121.760 > 26 103 Sb 0.21122496616022 0.88164056892561 0.58049637656871 121.760 > 26 104 Sb 0.71122496616022 0.88164056892561 0.58049637656871 121.760 > 26 105 Sb 0.21122496616022 0.36835943107439 0.08049637656871 121.760 > 27 106 Sb 0.71122496616022 0.36835943107439 0.08049637656871 121.760 > 27 107 Sb 0.21122496616022 0.86835943107439 0.08049637656871 121.760 > 27 108 Sb 0.71122496616022 0.86835943107439 0.08049637656871 121.760 > 27 109 Sb 0.28877503383978 0.11835943107439 0.41950362343129 121.760 > 28 110 Sb 0.78877503383978 0.11835943107439 0.41950362343129 121.760 > 28 111 Sb 0.28877503383978 0.61835943107439 0.41950362343129 121.760 > 28 112 Sb 0.78877503383978 0.61835943107439 0.41950362343129 121.760 > 28 *113 Sb 0.07418286390049 0.09441366430220 0.06595571843325 121.760 > 29 114 Sb 0.57418286390049 0.09441366430220 0.06595571843325 121.760 > 29 115 Sb 0.07418286390049 0.59441366430220 0.06595571843325 121.760 > 29 116 Sb 0.57418286390049 0.59441366430220 0.06595571843325 121.760 > 29 117 Sb 0.42581713609951 0.34441366430220 0.43404428156675 121.760 > 30 118 Sb 0.92581713609951 0.34441366430220 0.43404428156675 121.760 > 30 119 Sb 0.42581713609951 0.84441366430220 0.43404428156675 121.760 > 30 120 Sb 0.92581713609951 0.84441366430220 0.43404428156675 121.760 > 30 121 Sb 0.42581713609951 0.40558633569780 0.93404428156675 121.760 > 31 122 Sb 0.92581713609951 0.40558633569780 0.93404428156675 121.760 > 31 123 Sb 0.42581713609951 0.90558633569780 0.93404428156675 121.760 > 31 124 Sb 0.92581713609951 0.90558633569780 0.93404428156675 121.760 > 31 125 Sb 0.07418286390049 0.15558633569780 0.56595571843325 121.760 > 32 126 Sb 0.57418286390049 0.15558633569780 0.56595571843325 121.760 > 32 127 Sb 0.07418286390049 0.65558633569780 0.56595571843325 121.760 > 32 128 Sb 0.57418286390049 0.65558633569780 0.56595571843325 121.760 > 32 *129 Sb 0.42542159063074 0.13288974987485 0.27056243550034 121.760 > 33 130 Sb 0.92542159063074 0.13288974987485 0.27056243550034 121.760 > 33 131 Sb 0.42542159063074 0.63288974987485 0.27056243550034 121.760 > 33 132 Sb 0.92542159063074 0.63288974987485 0.27056243550034 121.760 > 33 133 Sb 0.07457840936926 0.38288974987485 0.22943756449966 121.760 > 34 134 Sb 0.57457840936926 0.38288974987485 0.22943756449966 121.760 > 34 135 Sb 0.07457840936926 0.88288974987485 0.22943756449966 121.760 > 34 136 Sb 0.57457840936926 0.88288974987485 0.22943756449966 121.760 > 34 137 Sb 0.07457840936926 0.36711025012515 0.72943756449966 121.760 > 35 138 Sb 0.57457840936926 0.36711025012515 0.72943756449966 121.760 > 35 139 Sb 0.07457840936926 0.86711025012515 0.72943756449966 121.760 > 35 140 Sb 0.57457840936926 0.86711025012515 0.72943756449966 121.760 > 35 141 Sb 0.42542159063074 0.11711025012515 0.77056243550034 121.760 > 36 142 Sb 0.92542159063074 0.11711025012515 0.77056243550034 121.760 > 36 143 Sb 0.42542159063074 0.61711025012515 0.77056243550034 121.760 > 36 144 Sb 0.92542159063074 0.61711025012515 0.77056243550034 121.760 > 36 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 11.6879029 0.0000000 0.5672843 0.0000000 20.4530240 0.0000000 0.5672604 0.0000000 13.9347283 -------------------------- Born effective charges -------------------------- 1 K 0.9901453 -0.1048873 0.3325595 -0.2653159 0.8066632 0.2054803 -0.3990272 0.1916260 0.9869381 2 K 0.9901453 0.1048873 0.3325595 0.2653159 0.8066632 -0.2054803 -0.3990272 -0.1916260 0.9869381 3 K 0.9901453 -0.1048873 0.3325595 -0.2653159 0.8066632 0.2054803 -0.3990272 0.1916260 0.9869381 4 K 0.9901453 0.1048873 0.3325595 0.2653159 0.8066632 -0.2054803 -0.3990272 -0.1916260 0.9869381 5 K 1.0864334 0.1340656 -0.3299686 -0.1643062 0.9808200 -0.2602522 0.3729234 0.0182806 0.8768962 6 K 1.0864334 -0.1340656 -0.3299686 0.1643062 0.9808200 0.2602522 0.3729234 -0.0182806 0.8768962 7 K 1.0864334 0.1340656 -0.3299686 -0.1643062 0.9808200 -0.2602522 0.3729234 0.0182806 0.8768962 8 K 1.0864334 -0.1340656 -0.3299686 0.1643062 0.9808200 0.2602522 0.3729234 -0.0182806 0.8768962 9 K 1.4971837 -0.0280357 -0.3302126 -0.0833653 0.7966392 0.2256528 -0.2528094 0.2148678 1.1916568 10 K 1.4971837 0.0280357 -0.3302126 0.0833653 0.7966392 -0.2256528 -0.2528094 -0.2148678 1.1916568 11 K 1.4971837 -0.0280357 -0.3302126 -0.0833653 0.7966392 0.2256528 -0.2528094 0.2148678 1.1916568 12 K 1.4971837 0.0280357 -0.3302126 0.0833653 0.7966392 -0.2256528 -0.2528094 -0.2148678 1.1916568 13 K 1.0102107 0.1889693 -0.2339923 0.0503247 1.6978970 0.0479459 -0.2634793 -0.0922696 0.9889941 14 K 1.0102107 -0.1889693 -0.2339923 -0.0503247 1.6978970 -0.0479459 -0.2634793 0.0922696 0.9889941 15 K 1.0102107 0.1889693 -0.2339923 0.0503247 1.6978970 0.0479459 -0.2634793 -0.0922696 0.9889941 16 K 1.0102107 -0.1889693 -0.2339923 -0.0503247 1.6978970 -0.0479459 -0.2634793 0.0922696 0.9889941 17 K 0.9442557 0.0877567 0.5526475 0.0944129 1.2221466 0.0204782 0.5360187 0.1123322 1.4749287 18 K 0.9442557 -0.0877567 0.5526475 -0.0944129 1.2221466 -0.0204782 0.5360187 -0.1123322 1.4749287 19 K 0.9442557 0.0877567 0.5526475 0.0944129 1.2221466 0.0204782 0.5360187 0.1123322 1.4749287 20 K 0.9442557 -0.0877567 0.5526475 -0.0944129 1.2221466 -0.0204782 0.5360187 -0.1123322 1.4749287 21 Sn 2.2448640 0.7281412 -0.0303129 0.8983743 1.2011582 0.7835715 -0.1462226 1.1906975 2.1561093 22 Sn 2.2448640 -0.7281412 -0.0303129 -0.8983743 1.2011582 -0.7835715 -0.1462226 -1.1906975 2.1561093 23 Sn 2.2448640 0.7281412 -0.0303129 0.8983743 1.2011582 0.7835715 -0.1462226 1.1906975 2.1561093 24 Sn 2.2448640 -0.7281412 -0.0303129 -0.8983743 1.2011582 -0.7835715 -0.1462226 -1.1906975 2.1561093 25 Sb -3.5922649 0.6315005 0.0308419 0.9180438 -2.1534240 -0.3641898 -0.1833232 -0.0586480 -1.9873497 26 Sb -3.5922649 -0.6315005 0.0308419 -0.9180438 -2.1534240 0.3641898 -0.1833232 0.0586480 -1.9873497 27 Sb -3.5922649 0.6315005 0.0308419 0.9180438 -2.1534240 -0.3641898 -0.1833232 -0.0586480 -1.9873497 28 Sb -3.5922649 -0.6315005 0.0308419 -0.9180438 -2.1534240 0.3641898 -0.1833232 0.0586480 -1.9873497 29 Sb -1.7728151 0.2223733 -0.6018408 0.2437488 -2.5103380 0.2572569 -0.6096571 0.5984747 -2.5923123 30 Sb -1.7728151 -0.2223733 -0.6018408 -0.2437488 -2.5103380 -0.2572569 -0.6096571 -0.5984747 -2.5923123 31 Sb -1.7728151 0.2223733 -0.6018408 0.2437488 -2.5103380 0.2572569 -0.6096571 0.5984747 -2.5923123 32 Sb -1.7728151 -0.2223733 -0.6018408 -0.2437488 -2.5103380 -0.2572569 -0.6096571 -0.5984747 -2.5923123 33 Sb -2.4080128 0.1582048 0.6102784 0.1708685 -2.0415622 -0.4424601 0.9455766 -0.4650359 -3.0958610 34 Sb -2.4080128 -0.1582048 0.6102784 -0.1708685 -2.0415622 0.4424601 0.9455766 0.4650359 -3.0958610 35 Sb -2.4080128 0.1582048 0.6102784 0.1708685 -2.0415622 -0.4424601 0.9455766 -0.4650359 -3.0958610 36 Sb -2.4080128 -0.1582048 0.6102784 -0.1708685 -2.0415622 0.4424601 0.9455766 0.4650359 -3.0958610 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 5994 Number of blocks in projector: 5994 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: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 1296 / 1296 (1) 278 eigenvectors found. (1) Complementary block size: 50 (1) Compute compressed projector. (1) Use standard solver. (1) 32 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 1296 / 1296 (1) 278 eigenvectors found. (1) Complementary block size: 50 (1) Compute compressed projector. (1) Use standard solver. (1) 32 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 485 eigenvectors found. (1) Block: 1296 / 1296 (1) 287 eigenvectors found. (1) Complementary block size: 41 (1) Compute compressed projector. (1) Use standard solver. (1) 24 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 702 Use submatrix version of eigh solver. (1) Block: 500 / 702 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 702 / 702 (1) 193 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 702 Use submatrix version of eigh solver. (1) Block: 500 / 702 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 702 / 702 (1) 193 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 702 Use submatrix version of eigh solver. (1) Block: 500 / 702 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 702 / 702 (1) 193 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. Tree of FC basis block matrices: - (5994, 5914), data: False |-- (702, 693), data: False |-- (702, 9), data: (702, 18) @ (18, 9) |-- (202, 193), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (702, 693), data: False |-- (702, 9), data: (702, 18) @ (18, 9) |-- (202, 193), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (702, 693), data: False |-- (702, 9), data: (702, 18) @ (18, 9) |-- (202, 193), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (1296, 1279), data: False |-- (1296, 24), data: (1296, 41) @ (41, 24) |-- (296, 287), data: True |-- (500, 485), data: False |-- (500, 11), data: (500, 26) @ (26, 11) |-- (250, 239), data: True |-- (250, 235), data: True |-- (500, 483), data: False |-- (500, 17), data: (500, 34) @ (34, 17) |-- (250, 233), data: True |-- (250, 233), data: True |-- (1296, 1278), data: False |-- (1296, 32), data: (1296, 50) @ (50, 32) |-- (296, 278), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True |-- (1296, 1278), data: False |-- (1296, 32), data: (1296, 50) @ (50, 32) |-- (296, 278), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.011 Solver_block: 100 / 1120 - Time: 3.296 Solver_block: 200 / 1120 - Time: 3.243 Solver_block: 300 / 1120 - Time: 3.140 Solver_block: 400 / 1120 - Time: 3.237 Solver_block: 500 / 1120 - Time: 3.203 Solver_block: 600 / 1120 - Time: 3.161 Solver_block: 700 / 1120 - Time: 3.189 Solver_block: 800 / 1120 - Time: 3.233 Solver_block: 900 / 1120 - Time: 3.185 Solver_block: 1000 / 1120 - Time: 3.227 Solver_block: 1100 / 1120 - Time: 3.159 Solver_block: 1120 / 1120 - Time: 0.840 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 36.799 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 432/432 Permutation basis: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 5994 Number of blocks in projector: 5994 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: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 1296 / 1296 (1) 278 eigenvectors found. (1) Complementary block size: 50 (1) Compute compressed projector. (1) Use standard solver. (1) 32 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 1296 / 1296 (1) 278 eigenvectors found. (1) Complementary block size: 50 (1) Compute compressed projector. (1) Use standard solver. (1) 32 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1296 Use submatrix version of eigh solver. (1) Block: 500 / 1296 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 485 eigenvectors found. (1) Block: 1296 / 1296 (1) 287 eigenvectors found. (1) Complementary block size: 41 (1) Compute compressed projector. (1) Use standard solver. (1) 24 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 702 Use submatrix version of eigh solver. (1) Block: 500 / 702 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 702 / 702 (1) 193 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 702 Use submatrix version of eigh solver. (1) Block: 500 / 702 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 702 / 702 (1) 193 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 702 Use submatrix version of eigh solver. (1) Block: 500 / 702 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 702 / 702 (1) 193 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. Tree of FC basis block matrices: - (5994, 5914), data: False |-- (702, 693), data: False |-- (702, 9), data: (702, 18) @ (18, 9) |-- (202, 193), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (702, 693), data: False |-- (702, 9), data: (702, 18) @ (18, 9) |-- (202, 193), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (702, 693), data: False |-- (702, 9), data: (702, 18) @ (18, 9) |-- (202, 193), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (1296, 1279), data: False |-- (1296, 24), data: (1296, 41) @ (41, 24) |-- (296, 287), data: True |-- (500, 485), data: False |-- (500, 11), data: (500, 26) @ (26, 11) |-- (250, 239), data: True |-- (250, 235), data: True |-- (500, 483), data: False |-- (500, 17), data: (500, 34) @ (34, 17) |-- (250, 233), data: True |-- (250, 233), data: True |-- (1296, 1278), data: False |-- (1296, 32), data: (1296, 50) @ (50, 32) |-- (296, 278), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True |-- (1296, 1278), data: False |-- (1296, 32), data: (1296, 50) @ (50, 32) |-- (296, 278), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 20:45:35]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:45:36]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.826159740148324 0.000000000000000 0.000000000000000 b 0.000000000000000 8.693166140000001 0.000000000000000 c -9.812566046214247 0.000000000000000 15.980671084932004 Atomic positions (fractional): 1 K 0.18414515799858 0.16221174224060 0.26023976187098 39.098 2 K 0.81585484200142 0.66221174224060 0.23976023812902 39.098 3 K 0.81585484200142 0.83778825775940 0.73976023812902 39.098 4 K 0.18414515799858 0.33778825775940 0.76023976187098 39.098 5 K 0.49933624392534 0.17386464310403 0.57823709417193 39.098 6 K 0.50066375607466 0.67386464310404 0.92176290582807 39.098 7 K 0.50066375607466 0.82613535689596 0.42176290582807 39.098 8 K 0.49933624392534 0.32613535689597 0.07823709417193 39.098 9 K 0.21243259562028 0.00296055236177 0.91169561166104 39.098 10 K 0.78756740437972 0.50296055236177 0.58830438833896 39.098 11 K 0.78756740437972 0.99703944763823 0.08830438833896 39.098 12 K 0.21243259562028 0.49703944763823 0.41169561166104 39.098 13 K 0.08451696668818 0.51892158699194 0.92185841629476 39.098 14 K 0.91548303331182 0.01892158699194 0.57814158370524 39.098 15 K 0.91548303331182 0.48107841300806 0.07814158370524 39.098 16 K 0.08451696668818 0.98107841300806 0.42185841629476 39.098 17 K 0.43796780158991 0.99409514829484 0.74441029315063 39.098 18 K 0.56203219841009 0.49409514829484 0.75558970684937 39.098 19 K 0.56203219841009 0.00590485170516 0.25558970684937 39.098 20 K 0.43796780158991 0.50590485170516 0.24441029315063 39.098 21 Sn 0.84011688835234 0.35595550806382 0.41279979618897 118.710 22 Sn 0.15988311164766 0.85595550806382 0.08720020381103 118.710 23 Sn 0.15988311164766 0.64404449193618 0.58720020381103 118.710 24 Sn 0.84011688835234 0.14404449193618 0.91279979618897 118.710 25 Sb 0.57755006767955 0.26328113785122 0.91950362343129 121.760 26 Sb 0.42244993232045 0.76328113785122 0.58049637656871 121.760 27 Sb 0.42244993232045 0.73671886214878 0.08049637656871 121.760 28 Sb 0.57755006767955 0.23671886214878 0.41950362343129 121.760 29 Sb 0.14836572780098 0.18882732860440 0.06595571843325 121.760 30 Sb 0.85163427219902 0.68882732860440 0.43404428156675 121.760 31 Sb 0.85163427219902 0.81117267139560 0.93404428156675 121.760 32 Sb 0.14836572780098 0.31117267139560 0.56595571843325 121.760 33 Sb 0.85084318126148 0.26577949974970 0.27056243550034 121.760 34 Sb 0.14915681873852 0.76577949974970 0.22943756449966 121.760 35 Sb 0.14915681873852 0.73422050025030 0.72943756449966 121.760 36 Sb 0.85084318126148 0.23422050025030 0.77056243550034 121.760 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.652319480296647 0.000000000000000 0.000000000000000 b 0.000000000000000 17.386332280000001 0.000000000000000 c -9.812566046214247 0.000000000000000 15.980671084932004 Atomic positions (fractional): 1 K 0.09207257899929 0.08110587112030 0.26023976187098 39.098 > 1 2 K 0.59207257899929 0.08110587112030 0.26023976187098 39.098 > 1 3 K 0.09207257899929 0.58110587112030 0.26023976187098 39.098 > 1 4 K 0.59207257899929 0.58110587112030 0.26023976187098 39.098 > 1 5 K 0.40792742100071 0.33110587112030 0.23976023812902 39.098 > 5 6 K 0.90792742100071 0.33110587112030 0.23976023812902 39.098 > 5 7 K 0.40792742100071 0.83110587112030 0.23976023812902 39.098 > 5 8 K 0.90792742100071 0.83110587112030 0.23976023812902 39.098 > 5 9 K 0.40792742100071 0.41889412887970 0.73976023812902 39.098 > 9 10 K 0.90792742100071 0.41889412887970 0.73976023812902 39.098 > 9 11 K 0.40792742100071 0.91889412887970 0.73976023812902 39.098 > 9 12 K 0.90792742100071 0.91889412887970 0.73976023812902 39.098 > 9 13 K 0.09207257899929 0.16889412887970 0.76023976187098 39.098 > 13 14 K 0.59207257899929 0.16889412887970 0.76023976187098 39.098 > 13 15 K 0.09207257899929 0.66889412887970 0.76023976187098 39.098 > 13 16 K 0.59207257899929 0.66889412887970 0.76023976187098 39.098 > 13 17 K 0.24966812196267 0.08693232155202 0.57823709417193 39.098 > 17 18 K 0.74966812196267 0.08693232155202 0.57823709417193 39.098 > 17 19 K 0.24966812196267 0.58693232155202 0.57823709417193 39.098 > 17 20 K 0.74966812196267 0.58693232155202 0.57823709417193 39.098 > 17 21 K 0.25033187803733 0.33693232155202 0.92176290582807 39.098 > 21 22 K 0.75033187803733 0.33693232155202 0.92176290582807 39.098 > 21 23 K 0.25033187803733 0.83693232155202 0.92176290582807 39.098 > 21 24 K 0.75033187803733 0.83693232155202 0.92176290582807 39.098 > 21 25 K 0.25033187803733 0.41306767844798 0.42176290582807 39.098 > 25 26 K 0.75033187803733 0.41306767844798 0.42176290582807 39.098 > 25 27 K 0.25033187803733 0.91306767844798 0.42176290582807 39.098 > 25 28 K 0.75033187803733 0.91306767844798 0.42176290582807 39.098 > 25 29 K 0.24966812196267 0.16306767844798 0.07823709417193 39.098 > 29 30 K 0.74966812196267 0.16306767844798 0.07823709417193 39.098 > 29 31 K 0.24966812196267 0.66306767844798 0.07823709417193 39.098 > 29 32 K 0.74966812196267 0.66306767844798 0.07823709417193 39.098 > 29 33 K 0.10621629781014 0.00148027618089 0.91169561166104 39.098 > 33 34 K 0.60621629781014 0.00148027618089 0.91169561166104 39.098 > 33 35 K 0.10621629781014 0.50148027618089 0.91169561166104 39.098 > 33 36 K 0.60621629781014 0.50148027618089 0.91169561166104 39.098 > 33 37 K 0.39378370218986 0.25148027618089 0.58830438833896 39.098 > 37 38 K 0.89378370218986 0.25148027618089 0.58830438833896 39.098 > 37 39 K 0.39378370218986 0.75148027618089 0.58830438833896 39.098 > 37 40 K 0.89378370218986 0.75148027618089 0.58830438833896 39.098 > 37 41 K 0.39378370218986 0.49851972381911 0.08830438833896 39.098 > 41 42 K 0.89378370218986 0.49851972381911 0.08830438833896 39.098 > 41 43 K 0.39378370218986 0.99851972381911 0.08830438833896 39.098 > 41 44 K 0.89378370218986 0.99851972381911 0.08830438833896 39.098 > 41 45 K 0.10621629781014 0.24851972381911 0.41169561166104 39.098 > 45 46 K 0.60621629781014 0.24851972381911 0.41169561166104 39.098 > 45 47 K 0.10621629781014 0.74851972381911 0.41169561166104 39.098 > 45 48 K 0.60621629781014 0.74851972381911 0.41169561166104 39.098 > 45 49 K 0.04225848334409 0.25946079349597 0.92185841629476 39.098 > 49 50 K 0.54225848334409 0.25946079349597 0.92185841629476 39.098 > 49 51 K 0.04225848334409 0.75946079349597 0.92185841629476 39.098 > 49 52 K 0.54225848334409 0.75946079349597 0.92185841629476 39.098 > 49 53 K 0.45774151665591 0.00946079349597 0.57814158370524 39.098 > 53 54 K 0.95774151665591 0.00946079349597 0.57814158370524 39.098 > 53 55 K 0.45774151665591 0.50946079349597 0.57814158370524 39.098 > 53 56 K 0.95774151665591 0.50946079349597 0.57814158370524 39.098 > 53 57 K 0.45774151665591 0.24053920650403 0.07814158370524 39.098 > 57 58 K 0.95774151665591 0.24053920650403 0.07814158370524 39.098 > 57 59 K 0.45774151665591 0.74053920650403 0.07814158370524 39.098 > 57 60 K 0.95774151665591 0.74053920650403 0.07814158370524 39.098 > 57 61 K 0.04225848334409 0.49053920650403 0.42185841629476 39.098 > 61 62 K 0.54225848334409 0.49053920650403 0.42185841629476 39.098 > 61 63 K 0.04225848334409 0.99053920650403 0.42185841629476 39.098 > 61 64 K 0.54225848334409 0.99053920650403 0.42185841629476 39.098 > 61 65 K 0.21898390079495 0.49704757414742 0.74441029315063 39.098 > 65 66 K 0.71898390079495 0.49704757414742 0.74441029315063 39.098 > 65 67 K 0.21898390079495 0.99704757414742 0.74441029315063 39.098 > 65 68 K 0.71898390079495 0.99704757414742 0.74441029315063 39.098 > 65 69 K 0.28101609920505 0.24704757414742 0.75558970684937 39.098 > 69 70 K 0.78101609920505 0.24704757414742 0.75558970684937 39.098 > 69 71 K 0.28101609920505 0.74704757414742 0.75558970684937 39.098 > 69 72 K 0.78101609920505 0.74704757414742 0.75558970684937 39.098 > 69 73 K 0.28101609920505 0.00295242585258 0.25558970684937 39.098 > 73 74 K 0.78101609920505 0.00295242585258 0.25558970684937 39.098 > 73 75 K 0.28101609920505 0.50295242585258 0.25558970684937 39.098 > 73 76 K 0.78101609920505 0.50295242585258 0.25558970684937 39.098 > 73 77 K 0.21898390079495 0.25295242585258 0.24441029315063 39.098 > 77 78 K 0.71898390079495 0.25295242585258 0.24441029315063 39.098 > 77 79 K 0.21898390079495 0.75295242585258 0.24441029315063 39.098 > 77 80 K 0.71898390079495 0.75295242585258 0.24441029315063 39.098 > 77 81 Sn 0.42005844417617 0.17797775403191 0.41279979618897 118.710 > 81 82 Sn 0.92005844417617 0.17797775403191 0.41279979618897 118.710 > 81 83 Sn 0.42005844417617 0.67797775403191 0.41279979618897 118.710 > 81 84 Sn 0.92005844417617 0.67797775403191 0.41279979618897 118.710 > 81 85 Sn 0.07994155582383 0.42797775403191 0.08720020381103 118.710 > 85 86 Sn 0.57994155582383 0.42797775403191 0.08720020381103 118.710 > 85 87 Sn 0.07994155582383 0.92797775403191 0.08720020381103 118.710 > 85 88 Sn 0.57994155582383 0.92797775403191 0.08720020381103 118.710 > 85 89 Sn 0.07994155582383 0.32202224596809 0.58720020381103 118.710 > 89 90 Sn 0.57994155582383 0.32202224596809 0.58720020381103 118.710 > 89 91 Sn 0.07994155582383 0.82202224596809 0.58720020381103 118.710 > 89 92 Sn 0.57994155582383 0.82202224596809 0.58720020381103 118.710 > 89 93 Sn 0.42005844417617 0.07202224596809 0.91279979618897 118.710 > 93 94 Sn 0.92005844417617 0.07202224596809 0.91279979618897 118.710 > 93 95 Sn 0.42005844417617 0.57202224596809 0.91279979618897 118.710 > 93 96 Sn 0.92005844417617 0.57202224596809 0.91279979618897 118.710 > 93 97 Sb 0.28877503383978 0.13164056892561 0.91950362343129 121.760 > 97 98 Sb 0.78877503383978 0.13164056892561 0.91950362343129 121.760 > 97 99 Sb 0.28877503383978 0.63164056892561 0.91950362343129 121.760 > 97 100 Sb 0.78877503383978 0.63164056892561 0.91950362343129 121.760 > 97 101 Sb 0.21122496616022 0.38164056892561 0.58049637656871 121.760 > 101 102 Sb 0.71122496616022 0.38164056892561 0.58049637656871 121.760 > 101 103 Sb 0.21122496616022 0.88164056892561 0.58049637656871 121.760 > 101 104 Sb 0.71122496616022 0.88164056892561 0.58049637656871 121.760 > 101 105 Sb 0.21122496616022 0.36835943107439 0.08049637656871 121.760 > 105 106 Sb 0.71122496616022 0.36835943107439 0.08049637656871 121.760 > 105 107 Sb 0.21122496616022 0.86835943107439 0.08049637656871 121.760 > 105 108 Sb 0.71122496616022 0.86835943107439 0.08049637656871 121.760 > 105 109 Sb 0.28877503383978 0.11835943107439 0.41950362343129 121.760 > 109 110 Sb 0.78877503383978 0.11835943107439 0.41950362343129 121.760 > 109 111 Sb 0.28877503383978 0.61835943107439 0.41950362343129 121.760 > 109 112 Sb 0.78877503383978 0.61835943107439 0.41950362343129 121.760 > 109 113 Sb 0.07418286390049 0.09441366430220 0.06595571843325 121.760 > 113 114 Sb 0.57418286390049 0.09441366430220 0.06595571843325 121.760 > 113 115 Sb 0.07418286390049 0.59441366430220 0.06595571843325 121.760 > 113 116 Sb 0.57418286390049 0.59441366430220 0.06595571843325 121.760 > 113 117 Sb 0.42581713609951 0.34441366430220 0.43404428156675 121.760 > 117 118 Sb 0.92581713609951 0.34441366430220 0.43404428156675 121.760 > 117 119 Sb 0.42581713609951 0.84441366430220 0.43404428156675 121.760 > 117 120 Sb 0.92581713609951 0.84441366430220 0.43404428156675 121.760 > 117 121 Sb 0.42581713609951 0.40558633569780 0.93404428156675 121.760 > 121 122 Sb 0.92581713609951 0.40558633569780 0.93404428156675 121.760 > 121 123 Sb 0.42581713609951 0.90558633569780 0.93404428156675 121.760 > 121 124 Sb 0.92581713609951 0.90558633569780 0.93404428156675 121.760 > 121 125 Sb 0.07418286390049 0.15558633569780 0.56595571843325 121.760 > 125 126 Sb 0.57418286390049 0.15558633569780 0.56595571843325 121.760 > 125 127 Sb 0.07418286390049 0.65558633569780 0.56595571843325 121.760 > 125 128 Sb 0.57418286390049 0.65558633569780 0.56595571843325 121.760 > 125 129 Sb 0.42542159063074 0.13288974987485 0.27056243550034 121.760 > 129 130 Sb 0.92542159063074 0.13288974987485 0.27056243550034 121.760 > 129 131 Sb 0.42542159063074 0.63288974987485 0.27056243550034 121.760 > 129 132 Sb 0.92542159063074 0.63288974987485 0.27056243550034 121.760 > 129 133 Sb 0.07457840936926 0.38288974987485 0.22943756449966 121.760 > 133 134 Sb 0.57457840936926 0.38288974987485 0.22943756449966 121.760 > 133 135 Sb 0.07457840936926 0.88288974987485 0.22943756449966 121.760 > 133 136 Sb 0.57457840936926 0.88288974987485 0.22943756449966 121.760 > 133 137 Sb 0.07457840936926 0.36711025012515 0.72943756449966 121.760 > 137 138 Sb 0.57457840936926 0.36711025012515 0.72943756449966 121.760 > 137 139 Sb 0.07457840936926 0.86711025012515 0.72943756449966 121.760 > 137 140 Sb 0.57457840936926 0.86711025012515 0.72943756449966 121.760 > 137 141 Sb 0.42542159063074 0.11711025012515 0.77056243550034 121.760 > 141 142 Sb 0.92542159063074 0.11711025012515 0.77056243550034 121.760 > 141 143 Sb 0.42542159063074 0.61711025012515 0.77056243550034 121.760 > 141 144 Sb 0.92542159063074 0.61711025012515 0.77056243550034 121.760 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 11.6879029 0.0000000 0.5672843 0.0000000 20.4530240 0.0000000 0.5672604 0.0000000 13.9347283 -------------------------- Born effective charges -------------------------- 1 K 0.9901453 -0.1048873 0.3325595 -0.2653159 0.8066632 0.2054803 -0.3990272 0.1916260 0.9869381 2 K 0.9901453 0.1048873 0.3325595 0.2653159 0.8066632 -0.2054803 -0.3990272 -0.1916260 0.9869381 3 K 0.9901453 -0.1048873 0.3325595 -0.2653159 0.8066632 0.2054803 -0.3990272 0.1916260 0.9869381 4 K 0.9901453 0.1048873 0.3325595 0.2653159 0.8066632 -0.2054803 -0.3990272 -0.1916260 0.9869381 5 K 1.0864334 0.1340656 -0.3299686 -0.1643062 0.9808200 -0.2602522 0.3729234 0.0182806 0.8768962 6 K 1.0864334 -0.1340656 -0.3299686 0.1643062 0.9808200 0.2602522 0.3729234 -0.0182806 0.8768962 7 K 1.0864334 0.1340656 -0.3299686 -0.1643062 0.9808200 -0.2602522 0.3729234 0.0182806 0.8768962 8 K 1.0864334 -0.1340656 -0.3299686 0.1643062 0.9808200 0.2602522 0.3729234 -0.0182806 0.8768962 9 K 1.4971837 -0.0280357 -0.3302126 -0.0833653 0.7966392 0.2256528 -0.2528094 0.2148678 1.1916568 10 K 1.4971837 0.0280357 -0.3302126 0.0833653 0.7966392 -0.2256528 -0.2528094 -0.2148678 1.1916568 11 K 1.4971837 -0.0280357 -0.3302126 -0.0833653 0.7966392 0.2256528 -0.2528094 0.2148678 1.1916568 12 K 1.4971837 0.0280357 -0.3302126 0.0833653 0.7966392 -0.2256528 -0.2528094 -0.2148678 1.1916568 13 K 1.0102107 0.1889693 -0.2339923 0.0503247 1.6978970 0.0479459 -0.2634793 -0.0922696 0.9889941 14 K 1.0102107 -0.1889693 -0.2339923 -0.0503247 1.6978970 -0.0479459 -0.2634793 0.0922696 0.9889941 15 K 1.0102107 0.1889693 -0.2339923 0.0503247 1.6978970 0.0479459 -0.2634793 -0.0922696 0.9889941 16 K 1.0102107 -0.1889693 -0.2339923 -0.0503247 1.6978970 -0.0479459 -0.2634793 0.0922696 0.9889941 17 K 0.9442557 0.0877567 0.5526475 0.0944129 1.2221466 0.0204782 0.5360187 0.1123322 1.4749287 18 K 0.9442557 -0.0877567 0.5526475 -0.0944129 1.2221466 -0.0204782 0.5360187 -0.1123322 1.4749287 19 K 0.9442557 0.0877567 0.5526475 0.0944129 1.2221466 0.0204782 0.5360187 0.1123322 1.4749287 20 K 0.9442557 -0.0877567 0.5526475 -0.0944129 1.2221466 -0.0204782 0.5360187 -0.1123322 1.4749287 21 Sn 2.2448640 0.7281412 -0.0303129 0.8983743 1.2011582 0.7835715 -0.1462226 1.1906975 2.1561093 22 Sn 2.2448640 -0.7281412 -0.0303129 -0.8983743 1.2011582 -0.7835715 -0.1462226 -1.1906975 2.1561093 23 Sn 2.2448640 0.7281412 -0.0303129 0.8983743 1.2011582 0.7835715 -0.1462226 1.1906975 2.1561093 24 Sn 2.2448640 -0.7281412 -0.0303129 -0.8983743 1.2011582 -0.7835715 -0.1462226 -1.1906975 2.1561093 25 Sb -3.5922649 0.6315005 0.0308419 0.9180438 -2.1534240 -0.3641898 -0.1833232 -0.0586480 -1.9873497 26 Sb -3.5922649 -0.6315005 0.0308419 -0.9180438 -2.1534240 0.3641898 -0.1833232 0.0586480 -1.9873497 27 Sb -3.5922649 0.6315005 0.0308419 0.9180438 -2.1534240 -0.3641898 -0.1833232 -0.0586480 -1.9873497 28 Sb -3.5922649 -0.6315005 0.0308419 -0.9180438 -2.1534240 0.3641898 -0.1833232 0.0586480 -1.9873497 29 Sb -1.7728151 0.2223733 -0.6018408 0.2437488 -2.5103380 0.2572569 -0.6096571 0.5984747 -2.5923123 30 Sb -1.7728151 -0.2223733 -0.6018408 -0.2437488 -2.5103380 -0.2572569 -0.6096571 -0.5984747 -2.5923123 31 Sb -1.7728151 0.2223733 -0.6018408 0.2437488 -2.5103380 0.2572569 -0.6096571 0.5984747 -2.5923123 32 Sb -1.7728151 -0.2223733 -0.6018408 -0.2437488 -2.5103380 -0.2572569 -0.6096571 -0.5984747 -2.5923123 33 Sb -2.4080128 0.1582048 0.6102784 0.1708685 -2.0415622 -0.4424601 0.9455766 -0.4650359 -3.0958610 34 Sb -2.4080128 -0.1582048 0.6102784 -0.1708685 -2.0415622 0.4424601 0.9455766 0.4650359 -3.0958610 35 Sb -2.4080128 0.1582048 0.6102784 0.1708685 -2.0415622 -0.4424601 0.9455766 -0.4650359 -3.0958610 36 Sb -2.4080128 -0.1582048 0.6102784 -0.1708685 -2.0415622 0.4424601 0.9455766 0.4650359 -3.0958610 ---------------------------------------------------------------------------- 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] [-0.0052 0.0000 0.0085] [ 0.0052 0.0000 -0.0085] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0052 0.0000 0.0085] [ 0.0052 0.0000 -0.0085] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0052 0.0000 0.0085] [ 0.0052 0.0000 -0.0085] 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] [-0.0052 0.0000 0.0085] [ 0.0052 0.0000 -0.0085] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0052 0.0000 0.0085] [ 0.0052 0.0000 -0.0085] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0052 0.0000 0.0085] [ 0.0052 0.0000 -0.0085] 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] [-0.0052 0.0000 0.0085] [ 0.0052 0.0000 -0.0085] Computing fc3[ 113, 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] [-0.0052 0.0000 0.0085] [ 0.0052 0.0000 -0.0085] Computing fc3[ 129, 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] [-0.0052 0.0000 0.0085] [ 0.0052 0.0000 -0.0085] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zy) -0.00000000 (zy) 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 2026-01-07 20:46:47]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:46:48]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.826159740148324 0.000000000000000 0.000000000000000 b 0.000000000000000 8.693166140000001 0.000000000000000 c -9.812566046214247 0.000000000000000 15.980671084932004 Atomic positions (fractional): 1 K 0.18414515799858 0.16221174224060 0.26023976187098 39.098 2 K 0.81585484200142 0.66221174224060 0.23976023812902 39.098 3 K 0.81585484200142 0.83778825775940 0.73976023812902 39.098 4 K 0.18414515799858 0.33778825775940 0.76023976187098 39.098 5 K 0.49933624392534 0.17386464310403 0.57823709417193 39.098 6 K 0.50066375607466 0.67386464310404 0.92176290582807 39.098 7 K 0.50066375607466 0.82613535689596 0.42176290582807 39.098 8 K 0.49933624392534 0.32613535689597 0.07823709417193 39.098 9 K 0.21243259562028 0.00296055236177 0.91169561166104 39.098 10 K 0.78756740437972 0.50296055236177 0.58830438833896 39.098 11 K 0.78756740437972 0.99703944763823 0.08830438833896 39.098 12 K 0.21243259562028 0.49703944763823 0.41169561166104 39.098 13 K 0.08451696668818 0.51892158699194 0.92185841629476 39.098 14 K 0.91548303331182 0.01892158699194 0.57814158370524 39.098 15 K 0.91548303331182 0.48107841300806 0.07814158370524 39.098 16 K 0.08451696668818 0.98107841300806 0.42185841629476 39.098 17 K 0.43796780158991 0.99409514829484 0.74441029315063 39.098 18 K 0.56203219841009 0.49409514829484 0.75558970684937 39.098 19 K 0.56203219841009 0.00590485170516 0.25558970684937 39.098 20 K 0.43796780158991 0.50590485170516 0.24441029315063 39.098 21 Sn 0.84011688835234 0.35595550806382 0.41279979618897 118.710 22 Sn 0.15988311164766 0.85595550806382 0.08720020381103 118.710 23 Sn 0.15988311164766 0.64404449193618 0.58720020381103 118.710 24 Sn 0.84011688835234 0.14404449193618 0.91279979618897 118.710 25 Sb 0.57755006767955 0.26328113785122 0.91950362343129 121.760 26 Sb 0.42244993232045 0.76328113785122 0.58049637656871 121.760 27 Sb 0.42244993232045 0.73671886214878 0.08049637656871 121.760 28 Sb 0.57755006767955 0.23671886214878 0.41950362343129 121.760 29 Sb 0.14836572780098 0.18882732860440 0.06595571843325 121.760 30 Sb 0.85163427219902 0.68882732860440 0.43404428156675 121.760 31 Sb 0.85163427219902 0.81117267139560 0.93404428156675 121.760 32 Sb 0.14836572780098 0.31117267139560 0.56595571843325 121.760 33 Sb 0.85084318126148 0.26577949974970 0.27056243550034 121.760 34 Sb 0.14915681873852 0.76577949974970 0.22943756449966 121.760 35 Sb 0.14915681873852 0.73422050025030 0.72943756449966 121.760 36 Sb 0.85084318126148 0.23422050025030 0.77056243550034 121.760 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.652319480296647 0.000000000000000 0.000000000000000 b 0.000000000000000 17.386332280000001 0.000000000000000 c -9.812566046214247 0.000000000000000 15.980671084932004 Atomic positions (fractional): 1 K 0.09207257899929 0.08110587112030 0.26023976187098 39.098 > 1 2 K 0.59207257899929 0.08110587112030 0.26023976187098 39.098 > 1 3 K 0.09207257899929 0.58110587112030 0.26023976187098 39.098 > 1 4 K 0.59207257899929 0.58110587112030 0.26023976187098 39.098 > 1 5 K 0.40792742100071 0.33110587112030 0.23976023812902 39.098 > 5 6 K 0.90792742100071 0.33110587112030 0.23976023812902 39.098 > 5 7 K 0.40792742100071 0.83110587112030 0.23976023812902 39.098 > 5 8 K 0.90792742100071 0.83110587112030 0.23976023812902 39.098 > 5 9 K 0.40792742100071 0.41889412887970 0.73976023812902 39.098 > 9 10 K 0.90792742100071 0.41889412887970 0.73976023812902 39.098 > 9 11 K 0.40792742100071 0.91889412887970 0.73976023812902 39.098 > 9 12 K 0.90792742100071 0.91889412887970 0.73976023812902 39.098 > 9 13 K 0.09207257899929 0.16889412887970 0.76023976187098 39.098 > 13 14 K 0.59207257899929 0.16889412887970 0.76023976187098 39.098 > 13 15 K 0.09207257899929 0.66889412887970 0.76023976187098 39.098 > 13 16 K 0.59207257899929 0.66889412887970 0.76023976187098 39.098 > 13 17 K 0.24966812196267 0.08693232155202 0.57823709417193 39.098 > 17 18 K 0.74966812196267 0.08693232155202 0.57823709417193 39.098 > 17 19 K 0.24966812196267 0.58693232155202 0.57823709417193 39.098 > 17 20 K 0.74966812196267 0.58693232155202 0.57823709417193 39.098 > 17 21 K 0.25033187803733 0.33693232155202 0.92176290582807 39.098 > 21 22 K 0.75033187803733 0.33693232155202 0.92176290582807 39.098 > 21 23 K 0.25033187803733 0.83693232155202 0.92176290582807 39.098 > 21 24 K 0.75033187803733 0.83693232155202 0.92176290582807 39.098 > 21 25 K 0.25033187803733 0.41306767844798 0.42176290582807 39.098 > 25 26 K 0.75033187803733 0.41306767844798 0.42176290582807 39.098 > 25 27 K 0.25033187803733 0.91306767844798 0.42176290582807 39.098 > 25 28 K 0.75033187803733 0.91306767844798 0.42176290582807 39.098 > 25 29 K 0.24966812196267 0.16306767844798 0.07823709417193 39.098 > 29 30 K 0.74966812196267 0.16306767844798 0.07823709417193 39.098 > 29 31 K 0.24966812196267 0.66306767844798 0.07823709417193 39.098 > 29 32 K 0.74966812196267 0.66306767844798 0.07823709417193 39.098 > 29 33 K 0.10621629781014 0.00148027618089 0.91169561166104 39.098 > 33 34 K 0.60621629781014 0.00148027618089 0.91169561166104 39.098 > 33 35 K 0.10621629781014 0.50148027618089 0.91169561166104 39.098 > 33 36 K 0.60621629781014 0.50148027618089 0.91169561166104 39.098 > 33 37 K 0.39378370218986 0.25148027618089 0.58830438833896 39.098 > 37 38 K 0.89378370218986 0.25148027618089 0.58830438833896 39.098 > 37 39 K 0.39378370218986 0.75148027618089 0.58830438833896 39.098 > 37 40 K 0.89378370218986 0.75148027618089 0.58830438833896 39.098 > 37 41 K 0.39378370218986 0.49851972381911 0.08830438833896 39.098 > 41 42 K 0.89378370218986 0.49851972381911 0.08830438833896 39.098 > 41 43 K 0.39378370218986 0.99851972381911 0.08830438833896 39.098 > 41 44 K 0.89378370218986 0.99851972381911 0.08830438833896 39.098 > 41 45 K 0.10621629781014 0.24851972381911 0.41169561166104 39.098 > 45 46 K 0.60621629781014 0.24851972381911 0.41169561166104 39.098 > 45 47 K 0.10621629781014 0.74851972381911 0.41169561166104 39.098 > 45 48 K 0.60621629781014 0.74851972381911 0.41169561166104 39.098 > 45 49 K 0.04225848334409 0.25946079349597 0.92185841629476 39.098 > 49 50 K 0.54225848334409 0.25946079349597 0.92185841629476 39.098 > 49 51 K 0.04225848334409 0.75946079349597 0.92185841629476 39.098 > 49 52 K 0.54225848334409 0.75946079349597 0.92185841629476 39.098 > 49 53 K 0.45774151665591 0.00946079349597 0.57814158370524 39.098 > 53 54 K 0.95774151665591 0.00946079349597 0.57814158370524 39.098 > 53 55 K 0.45774151665591 0.50946079349597 0.57814158370524 39.098 > 53 56 K 0.95774151665591 0.50946079349597 0.57814158370524 39.098 > 53 57 K 0.45774151665591 0.24053920650403 0.07814158370524 39.098 > 57 58 K 0.95774151665591 0.24053920650403 0.07814158370524 39.098 > 57 59 K 0.45774151665591 0.74053920650403 0.07814158370524 39.098 > 57 60 K 0.95774151665591 0.74053920650403 0.07814158370524 39.098 > 57 61 K 0.04225848334409 0.49053920650403 0.42185841629476 39.098 > 61 62 K 0.54225848334409 0.49053920650403 0.42185841629476 39.098 > 61 63 K 0.04225848334409 0.99053920650403 0.42185841629476 39.098 > 61 64 K 0.54225848334409 0.99053920650403 0.42185841629476 39.098 > 61 65 K 0.21898390079495 0.49704757414742 0.74441029315063 39.098 > 65 66 K 0.71898390079495 0.49704757414742 0.74441029315063 39.098 > 65 67 K 0.21898390079495 0.99704757414742 0.74441029315063 39.098 > 65 68 K 0.71898390079495 0.99704757414742 0.74441029315063 39.098 > 65 69 K 0.28101609920505 0.24704757414742 0.75558970684937 39.098 > 69 70 K 0.78101609920505 0.24704757414742 0.75558970684937 39.098 > 69 71 K 0.28101609920505 0.74704757414742 0.75558970684937 39.098 > 69 72 K 0.78101609920505 0.74704757414742 0.75558970684937 39.098 > 69 73 K 0.28101609920505 0.00295242585258 0.25558970684937 39.098 > 73 74 K 0.78101609920505 0.00295242585258 0.25558970684937 39.098 > 73 75 K 0.28101609920505 0.50295242585258 0.25558970684937 39.098 > 73 76 K 0.78101609920505 0.50295242585258 0.25558970684937 39.098 > 73 77 K 0.21898390079495 0.25295242585258 0.24441029315063 39.098 > 77 78 K 0.71898390079495 0.25295242585258 0.24441029315063 39.098 > 77 79 K 0.21898390079495 0.75295242585258 0.24441029315063 39.098 > 77 80 K 0.71898390079495 0.75295242585258 0.24441029315063 39.098 > 77 81 Sn 0.42005844417617 0.17797775403191 0.41279979618897 118.710 > 81 82 Sn 0.92005844417617 0.17797775403191 0.41279979618897 118.710 > 81 83 Sn 0.42005844417617 0.67797775403191 0.41279979618897 118.710 > 81 84 Sn 0.92005844417617 0.67797775403191 0.41279979618897 118.710 > 81 85 Sn 0.07994155582383 0.42797775403191 0.08720020381103 118.710 > 85 86 Sn 0.57994155582383 0.42797775403191 0.08720020381103 118.710 > 85 87 Sn 0.07994155582383 0.92797775403191 0.08720020381103 118.710 > 85 88 Sn 0.57994155582383 0.92797775403191 0.08720020381103 118.710 > 85 89 Sn 0.07994155582383 0.32202224596809 0.58720020381103 118.710 > 89 90 Sn 0.57994155582383 0.32202224596809 0.58720020381103 118.710 > 89 91 Sn 0.07994155582383 0.82202224596809 0.58720020381103 118.710 > 89 92 Sn 0.57994155582383 0.82202224596809 0.58720020381103 118.710 > 89 93 Sn 0.42005844417617 0.07202224596809 0.91279979618897 118.710 > 93 94 Sn 0.92005844417617 0.07202224596809 0.91279979618897 118.710 > 93 95 Sn 0.42005844417617 0.57202224596809 0.91279979618897 118.710 > 93 96 Sn 0.92005844417617 0.57202224596809 0.91279979618897 118.710 > 93 97 Sb 0.28877503383978 0.13164056892561 0.91950362343129 121.760 > 97 98 Sb 0.78877503383978 0.13164056892561 0.91950362343129 121.760 > 97 99 Sb 0.28877503383978 0.63164056892561 0.91950362343129 121.760 > 97 100 Sb 0.78877503383978 0.63164056892561 0.91950362343129 121.760 > 97 101 Sb 0.21122496616022 0.38164056892561 0.58049637656871 121.760 > 101 102 Sb 0.71122496616022 0.38164056892561 0.58049637656871 121.760 > 101 103 Sb 0.21122496616022 0.88164056892561 0.58049637656871 121.760 > 101 104 Sb 0.71122496616022 0.88164056892561 0.58049637656871 121.760 > 101 105 Sb 0.21122496616022 0.36835943107439 0.08049637656871 121.760 > 105 106 Sb 0.71122496616022 0.36835943107439 0.08049637656871 121.760 > 105 107 Sb 0.21122496616022 0.86835943107439 0.08049637656871 121.760 > 105 108 Sb 0.71122496616022 0.86835943107439 0.08049637656871 121.760 > 105 109 Sb 0.28877503383978 0.11835943107439 0.41950362343129 121.760 > 109 110 Sb 0.78877503383978 0.11835943107439 0.41950362343129 121.760 > 109 111 Sb 0.28877503383978 0.61835943107439 0.41950362343129 121.760 > 109 112 Sb 0.78877503383978 0.61835943107439 0.41950362343129 121.760 > 109 113 Sb 0.07418286390049 0.09441366430220 0.06595571843325 121.760 > 113 114 Sb 0.57418286390049 0.09441366430220 0.06595571843325 121.760 > 113 115 Sb 0.07418286390049 0.59441366430220 0.06595571843325 121.760 > 113 116 Sb 0.57418286390049 0.59441366430220 0.06595571843325 121.760 > 113 117 Sb 0.42581713609951 0.34441366430220 0.43404428156675 121.760 > 117 118 Sb 0.92581713609951 0.34441366430220 0.43404428156675 121.760 > 117 119 Sb 0.42581713609951 0.84441366430220 0.43404428156675 121.760 > 117 120 Sb 0.92581713609951 0.84441366430220 0.43404428156675 121.760 > 117 121 Sb 0.42581713609951 0.40558633569780 0.93404428156675 121.760 > 121 122 Sb 0.92581713609951 0.40558633569780 0.93404428156675 121.760 > 121 123 Sb 0.42581713609951 0.90558633569780 0.93404428156675 121.760 > 121 124 Sb 0.92581713609951 0.90558633569780 0.93404428156675 121.760 > 121 125 Sb 0.07418286390049 0.15558633569780 0.56595571843325 121.760 > 125 126 Sb 0.57418286390049 0.15558633569780 0.56595571843325 121.760 > 125 127 Sb 0.07418286390049 0.65558633569780 0.56595571843325 121.760 > 125 128 Sb 0.57418286390049 0.65558633569780 0.56595571843325 121.760 > 125 129 Sb 0.42542159063074 0.13288974987485 0.27056243550034 121.760 > 129 130 Sb 0.92542159063074 0.13288974987485 0.27056243550034 121.760 > 129 131 Sb 0.42542159063074 0.63288974987485 0.27056243550034 121.760 > 129 132 Sb 0.92542159063074 0.63288974987485 0.27056243550034 121.760 > 129 133 Sb 0.07457840936926 0.38288974987485 0.22943756449966 121.760 > 133 134 Sb 0.57457840936926 0.38288974987485 0.22943756449966 121.760 > 133 135 Sb 0.07457840936926 0.88288974987485 0.22943756449966 121.760 > 133 136 Sb 0.57457840936926 0.88288974987485 0.22943756449966 121.760 > 133 137 Sb 0.07457840936926 0.36711025012515 0.72943756449966 121.760 > 137 138 Sb 0.57457840936926 0.36711025012515 0.72943756449966 121.760 > 137 139 Sb 0.07457840936926 0.86711025012515 0.72943756449966 121.760 > 137 140 Sb 0.57457840936926 0.86711025012515 0.72943756449966 121.760 > 137 141 Sb 0.42542159063074 0.11711025012515 0.77056243550034 121.760 > 141 142 Sb 0.92542159063074 0.11711025012515 0.77056243550034 121.760 > 141 143 Sb 0.42542159063074 0.61711025012515 0.77056243550034 121.760 > 141 144 Sb 0.92542159063074 0.61711025012515 0.77056243550034 121.760 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 11.6879029 0.0000000 0.5672843 0.0000000 20.4530240 0.0000000 0.5672604 0.0000000 13.9347283 -------------------------- Born effective charges -------------------------- 1 K 0.9901453 -0.1048873 0.3325595 -0.2653159 0.8066632 0.2054803 -0.3990272 0.1916260 0.9869381 2 K 0.9901453 0.1048873 0.3325595 0.2653159 0.8066632 -0.2054803 -0.3990272 -0.1916260 0.9869381 3 K 0.9901453 -0.1048873 0.3325595 -0.2653159 0.8066632 0.2054803 -0.3990272 0.1916260 0.9869381 4 K 0.9901453 0.1048873 0.3325595 0.2653159 0.8066632 -0.2054803 -0.3990272 -0.1916260 0.9869381 5 K 1.0864334 0.1340656 -0.3299686 -0.1643062 0.9808200 -0.2602522 0.3729234 0.0182806 0.8768962 6 K 1.0864334 -0.1340656 -0.3299686 0.1643062 0.9808200 0.2602522 0.3729234 -0.0182806 0.8768962 7 K 1.0864334 0.1340656 -0.3299686 -0.1643062 0.9808200 -0.2602522 0.3729234 0.0182806 0.8768962 8 K 1.0864334 -0.1340656 -0.3299686 0.1643062 0.9808200 0.2602522 0.3729234 -0.0182806 0.8768962 9 K 1.4971837 -0.0280357 -0.3302126 -0.0833653 0.7966392 0.2256528 -0.2528094 0.2148678 1.1916568 10 K 1.4971837 0.0280357 -0.3302126 0.0833653 0.7966392 -0.2256528 -0.2528094 -0.2148678 1.1916568 11 K 1.4971837 -0.0280357 -0.3302126 -0.0833653 0.7966392 0.2256528 -0.2528094 0.2148678 1.1916568 12 K 1.4971837 0.0280357 -0.3302126 0.0833653 0.7966392 -0.2256528 -0.2528094 -0.2148678 1.1916568 13 K 1.0102107 0.1889693 -0.2339923 0.0503247 1.6978970 0.0479459 -0.2634793 -0.0922696 0.9889941 14 K 1.0102107 -0.1889693 -0.2339923 -0.0503247 1.6978970 -0.0479459 -0.2634793 0.0922696 0.9889941 15 K 1.0102107 0.1889693 -0.2339923 0.0503247 1.6978970 0.0479459 -0.2634793 -0.0922696 0.9889941 16 K 1.0102107 -0.1889693 -0.2339923 -0.0503247 1.6978970 -0.0479459 -0.2634793 0.0922696 0.9889941 17 K 0.9442557 0.0877567 0.5526475 0.0944129 1.2221466 0.0204782 0.5360187 0.1123322 1.4749287 18 K 0.9442557 -0.0877567 0.5526475 -0.0944129 1.2221466 -0.0204782 0.5360187 -0.1123322 1.4749287 19 K 0.9442557 0.0877567 0.5526475 0.0944129 1.2221466 0.0204782 0.5360187 0.1123322 1.4749287 20 K 0.9442557 -0.0877567 0.5526475 -0.0944129 1.2221466 -0.0204782 0.5360187 -0.1123322 1.4749287 21 Sn 2.2448640 0.7281412 -0.0303129 0.8983743 1.2011582 0.7835715 -0.1462226 1.1906975 2.1561093 22 Sn 2.2448640 -0.7281412 -0.0303129 -0.8983743 1.2011582 -0.7835715 -0.1462226 -1.1906975 2.1561093 23 Sn 2.2448640 0.7281412 -0.0303129 0.8983743 1.2011582 0.7835715 -0.1462226 1.1906975 2.1561093 24 Sn 2.2448640 -0.7281412 -0.0303129 -0.8983743 1.2011582 -0.7835715 -0.1462226 -1.1906975 2.1561093 25 Sb -3.5922649 0.6315005 0.0308419 0.9180438 -2.1534240 -0.3641898 -0.1833232 -0.0586480 -1.9873497 26 Sb -3.5922649 -0.6315005 0.0308419 -0.9180438 -2.1534240 0.3641898 -0.1833232 0.0586480 -1.9873497 27 Sb -3.5922649 0.6315005 0.0308419 0.9180438 -2.1534240 -0.3641898 -0.1833232 -0.0586480 -1.9873497 28 Sb -3.5922649 -0.6315005 0.0308419 -0.9180438 -2.1534240 0.3641898 -0.1833232 0.0586480 -1.9873497 29 Sb -1.7728151 0.2223733 -0.6018408 0.2437488 -2.5103380 0.2572569 -0.6096571 0.5984747 -2.5923123 30 Sb -1.7728151 -0.2223733 -0.6018408 -0.2437488 -2.5103380 -0.2572569 -0.6096571 -0.5984747 -2.5923123 31 Sb -1.7728151 0.2223733 -0.6018408 0.2437488 -2.5103380 0.2572569 -0.6096571 0.5984747 -2.5923123 32 Sb -1.7728151 -0.2223733 -0.6018408 -0.2437488 -2.5103380 -0.2572569 -0.6096571 -0.5984747 -2.5923123 33 Sb -2.4080128 0.1582048 0.6102784 0.1708685 -2.0415622 -0.4424601 0.9455766 -0.4650359 -3.0958610 34 Sb -2.4080128 -0.1582048 0.6102784 -0.1708685 -2.0415622 0.4424601 0.9455766 0.4650359 -3.0958610 35 Sb -2.4080128 0.1582048 0.6102784 0.1708685 -2.0415622 -0.4424601 0.9455766 -0.4650359 -3.0958610 36 Sb -2.4080128 -0.1582048 0.6102784 -0.1708685 -2.0415622 0.4424601 0.9455766 0.4650359 -3.0958610 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 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: 0.37, Number of G-points: 293, Lambda: 0.15 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 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 0.694 ( 0.000 0.000 0.000) 0.000 0.890 ( 0.000 0.000 0.000) 0.000 1.025 ( 0.000 0.000 0.000) 0.000 1.032 ( 0.000 0.000 0.000) 0.000 1.084 ( 0.000 0.000 0.000) 0.000 1.194 ( 0.000 0.000 0.000) 0.000 1.205 ( 0.000 0.000 0.000) 0.000 1.221 ( 0.000 0.000 0.000) 0.000 1.266 ( 0.000 0.000 0.000) 0.000 1.272 ( 0.000 0.000 0.000) 0.000 1.354 ( 0.000 0.000 0.000) 0.000 1.363 ( 0.000 0.000 0.000) 0.000 1.449 ( 0.000 0.000 0.000) 0.000 1.454 ( 0.000 0.000 0.000) 0.000 1.493 ( 0.000 0.000 0.000) 0.000 1.536 ( 0.000 0.000 0.000) 0.000 1.624 ( 0.000 0.000 0.000) 0.000 1.668 ( 0.000 0.000 0.000) 0.000 1.678 ( 0.000 0.000 0.000) 0.000 1.728 ( 0.000 0.000 0.000) 0.000 1.731 ( 0.000 0.000 0.000) 0.000 1.781 ( 0.000 0.000 0.000) 0.000 1.786 ( 0.000 0.000 0.000) 0.000 1.858 ( 0.000 0.000 0.000) 0.000 1.877 ( 0.000 0.000 0.000) 0.000 1.921 ( 0.000 0.000 0.000) 0.000 1.923 ( 0.000 0.000 0.000) 0.000 1.963 ( 0.000 0.000 0.000) 0.000 1.976 ( 0.000 0.000 0.000) 0.000 1.990 ( 0.000 0.000 0.000) 0.000 2.025 ( 0.000 0.000 0.000) 0.000 2.032 ( 0.000 0.000 0.000) 0.000 2.113 ( 0.000 0.000 0.000) 0.000 2.118 ( 0.000 0.000 0.000) 0.000 2.125 ( 0.000 0.000 0.000) 0.000 2.153 ( 0.000 0.000 0.000) 0.000 2.185 ( 0.000 0.000 0.000) 0.000 2.233 ( 0.000 0.000 0.000) 0.000 2.263 ( 0.000 0.000 0.000) 0.000 2.306 ( 0.000 0.000 0.000) 0.000 2.309 ( 0.000 0.000 0.000) 0.000 2.311 ( 0.000 0.000 0.000) 0.000 2.320 ( 0.000 0.000 0.000) 0.000 2.451 ( 0.000 0.000 0.000) 0.000 2.455 ( 0.000 0.000 0.000) 0.000 2.582 ( 0.000 0.000 0.000) 0.000 2.583 ( 0.000 0.000 0.000) 0.000 2.623 ( 0.000 0.000 0.000) 0.000 2.635 ( 0.000 0.000 0.000) 0.000 2.668 ( 0.000 0.000 0.000) 0.000 2.701 ( 0.000 0.000 0.000) 0.000 2.731 ( 0.000 0.000 0.000) 0.000 2.867 ( 0.000 0.000 0.000) 0.000 2.871 ( 0.000 0.000 0.000) 0.000 2.888 ( 0.000 0.000 0.000) 0.000 2.948 ( 0.000 0.000 0.000) 0.000 2.956 ( 0.000 0.000 0.000) 0.000 2.993 ( 0.000 0.000 0.000) 0.000 3.030 ( 0.000 0.000 0.000) 0.000 3.040 ( 0.000 0.000 0.000) 0.000 3.121 ( 0.000 0.000 0.000) 0.000 3.126 ( 0.000 0.000 0.000) 0.000 3.151 ( 0.000 0.000 0.000) 0.000 3.154 ( 0.000 0.000 0.000) 0.000 3.166 ( 0.000 0.000 0.000) 0.000 3.235 ( 0.000 0.000 0.000) 0.000 3.285 ( 0.000 0.000 0.000) 0.000 3.295 ( 0.000 0.000 0.000) 0.000 3.320 ( 0.000 0.000 0.000) 0.000 3.384 ( 0.000 0.000 0.000) 0.000 3.500 ( 0.000 0.000 0.000) 0.000 3.505 ( 0.000 0.000 0.000) 0.000 3.553 ( 0.000 0.000 0.000) 0.000 3.575 ( 0.000 0.000 0.000) 0.000 3.576 ( 0.000 0.000 0.000) 0.000 3.580 ( 0.000 0.000 0.000) 0.000 3.620 ( 0.000 0.000 0.000) 0.000 3.671 ( 0.000 0.000 0.000) 0.000 3.705 ( 0.000 0.000 0.000) 0.000 3.741 ( 0.000 0.000 0.000) 0.000 3.750 ( 0.000 0.000 0.000) 0.000 3.782 ( 0.000 0.000 0.000) 0.000 3.794 ( 0.000 0.000 0.000) 0.000 3.820 ( 0.000 0.000 0.000) 0.000 3.842 ( 0.000 0.000 0.000) 0.000 3.870 ( 0.000 0.000 0.000) 0.000 3.879 ( 0.000 0.000 0.000) 0.000 3.926 ( 0.000 0.000 0.000) 0.000 3.985 ( 0.000 0.000 0.000) 0.000 3.986 ( 0.000 0.000 0.000) 0.000 3.993 ( 0.000 0.000 0.000) 0.000 4.008 ( 0.000 0.000 0.000) 0.000 4.015 ( 0.000 0.000 0.000) 0.000 4.034 ( 0.000 0.000 0.000) 0.000 4.238 ( 0.000 0.000 0.000) 0.000 4.447 ( 0.000 0.000 0.000) 0.000 4.451 ( 0.000 0.000 0.000) 0.000 4.548 ( 0.000 0.000 0.000) 0.000 4.656 ( 0.000 0.000 0.000) 0.000 4.767 ( 0.000 0.000 0.000) 0.000 4.849 ( 0.000 0.000 0.000) 0.000 4.850 ( 0.000 0.000 0.000) 0.000 4.869 ( 0.000 0.000 0.000) 0.000 4.875 ( 0.000 0.000 0.000) 0.000 5.064 ( 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.281 ( 16.541 0.000 0.516) 16.549 0.356 ( 13.851 0.000 10.379) 17.309 0.561 ( 19.013 0.000 19.355) 27.132 0.782 ( 7.649 0.000 2.625) 8.087 0.811 ( -0.170 0.000 -9.248) 9.249 0.894 ( -5.996 0.000 -11.730) 13.173 1.062 ( 1.353 0.000 -2.118) 2.514 1.132 ( -5.966 0.000 -2.947) 6.654 1.142 ( 5.828 0.000 1.062) 5.924 1.174 ( -3.260 0.000 -0.756) 3.347 1.222 ( -1.215 0.000 3.422) 3.632 1.271 ( -1.156 0.000 -0.016) 1.156 1.276 ( 0.974 0.000 -0.889) 1.319 1.291 ( -5.769 0.000 3.433) 6.713 1.336 ( -1.562 0.000 2.205) 2.702 1.454 ( -0.386 0.000 -0.370) 0.535 1.518 ( -1.791 0.000 2.675) 3.220 1.537 ( 1.022 0.000 -1.003) 1.432 1.577 ( 5.238 0.000 -1.318) 5.401 1.604 ( -2.895 0.000 1.174) 3.124 1.651 ( -2.307 0.000 0.110) 2.309 1.680 ( 0.595 0.000 -2.419) 2.491 1.731 ( 1.468 0.000 0.941) 1.744 1.751 ( -0.711 0.000 -0.033) 0.712 1.772 ( 2.683 0.000 1.711) 3.182 1.796 ( -0.096 0.000 -1.877) 1.879 1.840 ( -0.748 0.000 0.006) 0.748 1.892 ( -1.425 0.000 -1.779) 2.279 1.910 ( 3.030 0.000 -4.406) 5.347 1.918 ( 1.754 0.000 3.148) 3.604 1.923 ( -2.634 0.000 -3.459) 4.348 1.990 ( 3.137 0.000 -0.284) 3.150 2.020 ( 0.701 0.000 1.081) 1.288 2.022 ( 0.296 0.000 -1.168) 1.205 2.072 ( -1.834 0.000 2.997) 3.514 2.086 ( -0.888 0.000 -0.630) 1.089 2.133 ( -2.830 0.000 -0.102) 2.832 2.142 ( 1.630 0.000 -1.866) 2.477 2.180 ( 2.309 0.000 4.161) 4.759 2.212 ( 1.377 0.000 2.172) 2.572 2.239 ( -0.694 0.000 -2.495) 2.590 2.269 ( -1.430 0.000 -0.244) 1.451 2.281 ( -0.958 0.000 -1.767) 2.010 2.309 ( 0.384 0.000 -0.380) 0.540 2.331 ( 0.135 0.000 -2.051) 2.056 2.338 ( 1.462 0.000 2.926) 3.271 2.459 ( 0.361 0.000 0.184) 0.405 2.485 ( 1.337 0.000 1.174) 1.779 2.572 ( -0.365 0.000 1.061) 1.122 2.595 ( 0.565 0.000 -2.220) 2.291 2.609 ( -0.711 0.000 -0.509) 0.875 2.663 ( -0.167 0.000 2.029) 2.036 2.675 ( 2.923 0.000 0.897) 3.058 2.709 ( -1.480 0.000 -1.599) 2.179 2.730 ( 0.415 0.000 2.090) 2.131 2.831 ( -1.732 0.000 -6.014) 6.258 2.848 ( 0.089 0.000 -0.686) 0.691 2.895 ( -2.462 0.000 1.600) 2.936 2.939 ( -4.634 0.000 2.720) 5.374 2.953 ( 1.069 0.000 -7.021) 7.102 3.008 ( 1.402 0.000 0.074) 1.404 3.056 ( -1.177 0.000 -1.784) 2.137 3.068 ( 0.946 0.000 1.726) 1.969 3.102 ( -2.875 0.000 4.406) 5.261 3.111 ( -0.681 0.000 3.097) 3.171 3.172 ( -0.033 0.000 2.666) 2.666 3.183 ( 2.033 0.000 -0.698) 2.149 3.201 ( -4.556 0.000 -6.721) 8.119 3.214 ( 0.937 0.000 -0.331) 0.994 3.252 ( 0.720 0.000 0.102) 0.728 3.265 ( -0.035 0.000 -0.694) 0.695 3.297 ( 0.828 0.000 -6.415) 6.468 3.374 ( -0.519 0.000 2.697) 2.747 3.468 ( -5.292 0.000 -0.007) 5.292 3.483 ( -1.970 0.000 -0.002) 1.970 3.503 ( -3.570 0.000 1.211) 3.770 3.566 ( -1.447 0.000 2.552) 2.933 3.580 ( -0.399 0.000 0.553) 0.682 3.633 ( -1.734 0.000 1.068) 2.036 3.663 ( 1.544 0.000 -0.929) 1.802 3.696 ( 2.060 0.000 1.222) 2.395 3.696 ( 0.099 0.000 1.384) 1.388 3.741 ( 1.605 0.000 -1.791) 2.405 3.763 ( 0.283 0.000 -2.242) 2.259 3.782 ( -0.758 0.000 0.906) 1.181 3.818 ( -2.057 0.000 -0.570) 2.134 3.824 ( 3.553 0.000 3.870) 5.253 3.869 ( 0.949 0.000 2.604) 2.771 3.890 ( 2.819 0.000 0.576) 2.877 3.901 ( -1.494 0.000 -1.642) 2.220 3.925 ( 0.917 0.000 1.373) 1.651 3.967 ( -0.611 0.000 -0.811) 1.016 3.999 ( 0.196 0.000 -0.048) 0.202 4.013 ( 0.860 0.000 -0.461) 0.976 4.016 ( 0.434 0.000 -0.952) 1.047 4.035 ( 2.475 0.000 -0.482) 2.522 4.101 ( 3.950 0.000 1.921) 4.392 4.211 ( -1.300 0.000 -2.321) 2.660 4.439 ( -1.391 0.000 -0.165) 1.401 4.514 ( -2.834 0.000 -0.158) 2.838 4.579 ( -2.295 0.000 5.801) 6.239 4.652 ( 0.937 0.000 -2.024) 2.231 4.791 ( 1.769 0.000 0.865) 1.969 4.849 ( -0.078 0.000 -0.397) 0.405 4.858 ( 1.318 0.000 -3.335) 3.586 4.875 ( 0.236 0.000 1.486) 1.504 4.975 ( 6.336 0.000 -2.831) 6.940 5.075 ( 1.732 0.000 -0.883) 1.944 ======================= 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.545 ( 12.006 0.000 0.793) 12.032 0.672 ( 9.725 0.000 6.403) 11.643 0.690 ( 0.797 0.000 -10.734) 10.764 0.751 ( 3.394 0.000 -5.596) 6.544 0.913 ( 0.057 0.000 3.956) 3.956 0.957 ( 6.462 0.000 2.201) 6.827 0.981 ( -7.880 0.000 1.075) 7.953 1.107 ( 9.463 0.000 4.078) 10.305 1.145 ( 1.769 0.000 -1.422) 2.270 1.190 ( -2.658 0.000 1.682) 3.145 1.207 ( -3.559 0.000 -3.992) 5.348 1.236 ( -2.420 0.000 3.474) 4.234 1.294 ( 5.194 0.000 2.598) 5.807 1.327 ( 2.961 0.000 1.135) 3.171 1.368 ( -1.804 0.000 5.762) 6.038 1.429 ( -1.618 0.000 2.834) 3.263 1.463 ( -4.656 0.000 -1.061) 4.776 1.534 ( -4.787 0.000 -0.198) 4.792 1.538 ( 0.218 0.000 -0.504) 0.549 1.593 ( 0.964 0.000 -3.094) 3.241 1.659 ( 0.389 0.000 -4.851) 4.867 1.686 ( 2.096 0.000 -2.689) 3.410 1.722 ( -0.391 0.000 -1.126) 1.192 1.755 ( 0.771 0.000 1.629) 1.802 1.780 ( 0.551 0.000 0.102) 0.560 1.793 ( -0.611 0.000 0.708) 0.935 1.847 ( 0.727 0.000 1.119) 1.335 1.850 ( -0.910 0.000 -0.298) 0.957 1.905 ( -0.777 0.000 -1.431) 1.628 1.950 ( 5.605 0.000 0.406) 5.620 1.987 ( -1.368 0.000 -1.522) 2.047 2.005 ( 0.871 0.000 5.735) 5.801 2.013 ( 0.960 0.000 0.524) 1.093 2.044 ( 1.593 0.000 -1.269) 2.037 2.050 ( -2.152 0.000 -0.764) 2.284 2.086 ( -0.041 0.000 -0.121) 0.128 2.114 ( 1.624 0.000 2.364) 2.868 2.150 ( 0.668 0.000 -0.534) 0.855 2.182 ( -1.529 0.000 -3.293) 3.631 2.205 ( -1.859 0.000 1.425) 2.342 2.241 ( 0.040 0.000 -0.532) 0.534 2.245 ( -0.913 0.000 -3.225) 3.352 2.270 ( 1.326 0.000 -0.582) 1.448 2.271 ( -1.833 0.000 -0.931) 2.056 2.349 ( 1.660 0.000 0.869) 1.874 2.389 ( 0.094 0.000 1.768) 1.770 2.450 ( -1.183 0.000 -1.141) 1.643 2.474 ( -2.000 0.000 -0.724) 2.127 2.565 ( 0.425 0.000 -2.638) 2.672 2.581 ( 0.323 0.000 -0.390) 0.507 2.635 ( 2.363 0.000 0.443) 2.404 2.665 ( -1.154 0.000 -1.258) 1.707 2.683 ( -1.766 0.000 2.908) 3.403 2.722 ( -0.310 0.000 1.480) 1.512 2.746 ( -0.571 0.000 -3.161) 3.212 2.769 ( 1.284 0.000 2.968) 3.234 2.840 ( -1.535 0.000 1.585) 2.207 2.863 ( -1.753 0.000 -2.340) 2.923 2.914 ( -0.505 0.000 -0.110) 0.517 2.917 ( 0.872 0.000 1.918) 2.107 2.987 ( -3.113 0.000 -2.238) 3.834 3.022 ( 0.228 0.000 -1.784) 1.798 3.030 ( -3.722 0.000 -6.292) 7.310 3.056 ( -2.585 0.000 1.099) 2.809 3.147 ( -1.152 0.000 4.060) 4.220 3.147 ( 0.592 0.000 2.363) 2.436 3.184 ( -0.064 0.000 1.250) 1.252 3.210 ( 2.248 0.000 0.910) 2.425 3.224 ( 0.574 0.000 -6.081) 6.108 3.254 ( -0.395 0.000 -0.922) 1.003 3.274 ( -0.068 0.000 0.882) 0.885 3.276 ( 2.765 0.000 1.661) 3.226 3.388 ( -2.545 0.000 -0.996) 2.733 3.403 ( 0.514 0.000 1.244) 1.346 3.448 ( -3.867 0.000 0.516) 3.901 3.472 ( 0.007 0.000 2.827) 2.827 3.579 ( -0.966 0.000 1.620) 1.886 3.580 ( -0.120 0.000 0.556) 0.569 3.600 ( -2.136 0.000 1.973) 2.907 3.620 ( -1.329 0.000 -1.529) 2.026 3.696 ( -1.438 0.000 -2.597) 2.969 3.735 ( 0.312 0.000 -1.955) 1.979 3.767 ( 0.825 0.000 -1.220) 1.473 3.773 ( 0.640 0.000 2.057) 2.154 3.776 ( -0.859 0.000 -1.674) 1.882 3.789 ( 1.923 0.000 1.268) 2.303 3.839 ( -1.310 0.000 -2.509) 2.830 3.914 ( 0.823 0.000 1.911) 2.080 3.919 ( 2.403 0.000 2.412) 3.405 3.930 ( -0.826 0.000 -0.107) 0.833 3.935 ( 0.475 0.000 0.983) 1.092 3.962 ( 1.325 0.000 0.098) 1.329 3.990 ( -0.466 0.000 -0.878) 0.994 4.022 ( 1.366 0.000 -0.330) 1.405 4.039 ( 1.450 0.000 0.197) 1.463 4.063 ( 1.244 0.000 -0.467) 1.329 4.169 ( -0.445 0.000 -2.015) 2.063 4.185 ( 2.852 0.000 1.786) 3.366 4.406 ( -1.527 0.000 -0.714) 1.686 4.466 ( -1.993 0.000 -0.370) 2.028 4.604 ( 0.123 0.000 2.128) 2.131 4.651 ( 1.277 0.000 -1.866) 2.261 4.827 ( 1.256 0.000 0.666) 1.421 4.839 ( -0.757 0.000 0.192) 0.781 4.855 ( 0.979 0.000 -1.313) 1.638 4.905 ( 1.282 0.000 1.093) 1.685 5.049 ( 3.302 0.000 0.395) 3.325 5.096 ( 1.366 0.000 -0.419) 1.429 ======================= 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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.619 ( 0.000 0.000 0.000) 0.000 0.643 ( 0.000 0.000 0.000) 0.000 0.805 ( 0.000 0.000 0.000) 0.000 0.863 ( 0.000 0.000 0.000) 0.000 0.865 ( 0.000 0.000 0.000) 0.000 0.867 ( -0.000 0.000 -0.000) 0.000 1.082 ( 0.000 0.000 0.000) 0.000 1.100 ( -0.000 0.000 0.000) 0.000 1.169 ( 0.000 0.000 0.000) 0.000 1.176 ( -0.000 0.000 0.000) 0.000 1.212 ( 0.000 0.000 -0.000) 0.000 1.244 ( 0.000 0.000 0.000) 0.000 1.334 ( 0.000 0.000 0.000) 0.000 1.355 ( -0.000 0.000 0.000) 0.000 1.425 ( -0.000 0.000 -0.000) 0.000 1.430 ( 0.000 0.000 0.000) 0.000 1.460 ( 0.000 0.000 0.000) 0.000 1.490 ( 0.000 0.000 0.000) 0.000 1.530 ( 0.000 0.000 0.000) 0.000 1.536 ( 0.000 0.000 -0.000) 0.000 1.605 ( 0.000 0.000 0.000) 0.000 1.664 ( 0.000 0.000 0.000) 0.000 1.758 ( 0.000 0.000 0.000) 0.000 1.780 ( 0.000 0.000 0.000) 0.000 1.811 ( 0.000 0.000 0.000) 0.000 1.827 ( 0.000 0.000 -0.000) 0.000 1.842 ( 0.000 0.000 0.000) 0.000 1.848 ( 0.000 0.000 0.000) 0.000 1.859 ( 0.000 0.000 0.000) 0.000 1.954 ( 0.000 0.000 0.000) 0.000 2.008 ( 0.000 0.000 0.000) 0.000 2.009 ( -0.000 0.000 0.000) 0.000 2.018 ( 0.000 0.000 -0.000) 0.000 2.045 ( 0.000 0.000 0.000) 0.000 2.094 ( 0.000 0.000 -0.000) 0.000 2.102 ( 0.000 0.000 0.000) 0.000 2.137 ( 0.000 0.000 0.000) 0.000 2.153 ( -0.000 0.000 0.000) 0.000 2.158 ( -0.000 0.000 0.000) 0.000 2.177 ( 0.000 0.000 0.000) 0.000 2.195 ( 0.000 0.000 0.000) 0.000 2.233 ( 0.000 0.000 0.000) 0.000 2.249 ( 0.000 0.000 0.000) 0.000 2.283 ( 0.000 0.000 0.000) 0.000 2.391 ( 0.000 0.000 0.000) 0.000 2.394 ( -0.000 0.000 -0.000) 0.000 2.401 ( 0.000 0.000 0.000) 0.000 2.450 ( 0.000 0.000 0.000) 0.000 2.555 ( 0.000 0.000 0.000) 0.000 2.577 ( 0.000 0.000 0.000) 0.000 2.650 ( 0.000 0.000 0.000) 0.000 2.651 ( 0.000 0.000 0.000) 0.000 2.688 ( 0.000 0.000 -0.000) 0.000 2.699 ( 0.000 0.000 0.000) 0.000 2.750 ( 0.000 0.000 0.000) 0.000 2.775 ( 0.000 0.000 0.000) 0.000 2.828 ( 0.000 0.000 -0.000) 0.000 2.892 ( 0.000 0.000 0.000) 0.000 2.912 ( 0.000 0.000 -0.000) 0.000 2.937 ( 0.000 0.000 -0.000) 0.000 2.945 ( -0.000 0.000 -0.000) 0.000 2.974 ( 0.000 0.000 0.000) 0.000 2.989 ( 0.000 0.000 0.000) 0.000 3.018 ( 0.000 0.000 0.000) 0.000 3.169 ( 0.000 0.000 0.000) 0.000 3.174 ( 0.000 0.000 0.000) 0.000 3.194 ( 0.000 0.000 -0.000) 0.000 3.197 ( 0.000 0.000 0.000) 0.000 3.234 ( 0.000 0.000 0.000) 0.000 3.234 ( -0.000 0.000 0.000) 0.000 3.268 ( 0.000 0.000 0.000) 0.000 3.314 ( 0.000 0.000 0.000) 0.000 3.368 ( 0.000 0.000 0.000) 0.000 3.405 ( 0.000 0.000 0.000) 0.000 3.424 ( 0.000 0.000 0.000) 0.000 3.517 ( 0.000 0.000 0.000) 0.000 3.584 ( 0.000 0.000 0.000) 0.000 3.590 ( -0.000 0.000 -0.000) 0.000 3.595 ( 0.000 0.000 0.000) 0.000 3.600 ( -0.000 0.000 0.000) 0.000 3.624 ( 0.000 0.000 0.000) 0.000 3.722 ( 0.000 0.000 -0.000) 0.000 3.758 ( 0.000 0.000 0.000) 0.000 3.758 ( 0.000 0.000 -0.000) 0.000 3.782 ( 0.000 0.000 0.000) 0.000 3.823 ( 0.000 0.000 -0.000) 0.000 3.827 ( 0.000 0.000 0.000) 0.000 3.911 ( 0.000 0.000 -0.000) 0.000 3.928 ( 0.000 0.000 0.000) 0.000 3.940 ( -0.000 0.000 0.000) 0.000 3.965 ( 0.000 0.000 -0.000) 0.000 3.976 ( 0.000 0.000 -0.000) 0.000 3.978 ( 0.000 0.000 0.000) 0.000 4.039 ( 0.000 0.000 0.000) 0.000 4.054 ( 0.000 0.000 0.000) 0.000 4.068 ( 0.000 0.000 0.000) 0.000 4.156 ( 0.000 0.000 0.000) 0.000 4.220 ( 0.000 0.000 0.000) 0.000 4.387 ( 0.000 0.000 0.000) 0.000 4.447 ( 0.000 0.000 0.000) 0.000 4.618 ( 0.000 0.000 0.000) 0.000 4.653 ( 0.000 0.000 0.000) 0.000 4.833 ( 0.000 0.000 0.000) 0.000 4.842 ( 0.000 0.000 -0.000) 0.000 4.858 ( 0.000 0.000 0.000) 0.000 4.925 ( 0.000 0.000 0.000) 0.000 5.081 ( 0.000 0.000 0.000) 0.000 5.106 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 9 (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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.315 ( 0.000 15.751 0.000) 15.751 0.349 ( 0.000 17.677 0.000) 17.677 0.414 ( 0.000 20.153 0.000) 20.153 0.691 ( 0.000 -0.374 0.000) 0.374 0.828 ( 0.000 -4.301 0.000) 4.301 1.022 ( 0.000 -3.217 0.000) 3.217 1.064 ( 0.000 1.119 0.000) 1.119 1.081 ( 0.000 3.334 0.000) 3.334 1.104 ( 0.000 -7.318 0.000) 7.318 1.187 ( 0.000 -2.869 0.000) 2.869 1.228 ( 0.000 -2.159 0.000) 2.159 1.231 ( 0.000 -2.558 0.000) 2.558 1.316 ( 0.000 -3.188 0.000) 3.188 1.325 ( 0.000 -1.018 0.000) 1.018 1.343 ( 0.000 3.414 0.000) 3.414 1.445 ( 0.000 -2.597 0.000) 2.597 1.468 ( 0.000 -1.941 0.000) 1.941 1.505 ( 0.000 -0.164 0.000) 0.164 1.531 ( 0.000 -2.975 0.000) 2.975 1.598 ( 0.000 -3.343 0.000) 3.343 1.607 ( 0.000 -4.976 0.000) 4.976 1.662 ( 0.000 -0.461 0.000) 0.461 1.692 ( 0.000 0.290 0.000) 0.290 1.726 ( 0.000 -4.236 0.000) 4.236 1.733 ( 0.000 -1.851 0.000) 1.851 1.823 ( 0.000 -3.709 0.000) 3.709 1.828 ( 0.000 2.040 0.000) 2.040 1.849 ( 0.000 -3.034 0.000) 3.034 1.894 ( 0.000 -1.202 0.000) 1.202 1.946 ( 0.000 0.333 0.000) 0.333 1.950 ( 0.000 1.707 0.000) 1.707 1.958 ( 0.000 -3.051 0.000) 3.051 1.979 ( 0.000 -3.771 0.000) 3.771 2.003 ( 0.000 0.571 0.000) 0.571 2.052 ( 0.000 0.114 0.000) 0.114 2.095 ( 0.000 -0.803 0.000) 0.803 2.120 ( 0.000 -1.623 0.000) 1.623 2.145 ( 0.000 2.472 0.000) 2.472 2.173 ( 0.000 0.943 0.000) 0.943 2.185 ( 0.000 0.218 0.000) 0.218 2.216 ( 0.000 -4.594 0.000) 4.594 2.231 ( 0.000 0.496 0.000) 0.496 2.276 ( 0.000 -0.776 0.000) 0.776 2.306 ( 0.000 1.274 0.000) 1.274 2.346 ( 0.000 -0.199 0.000) 0.199 2.356 ( 0.000 0.801 0.000) 0.801 2.464 ( 0.000 1.504 0.000) 1.504 2.467 ( 0.000 1.371 0.000) 1.371 2.561 ( 0.000 -0.112 0.000) 0.112 2.607 ( 0.000 -0.069 0.000) 0.069 2.619 ( 0.000 -0.767 0.000) 0.767 2.652 ( 0.000 2.665 0.000) 2.665 2.703 ( 0.000 2.014 0.000) 2.014 2.720 ( 0.000 4.352 0.000) 4.352 2.798 ( 0.000 3.630 0.000) 3.630 2.853 ( 0.000 -0.937 0.000) 0.937 2.882 ( 0.000 -1.013 0.000) 1.013 2.885 ( 0.000 1.779 0.000) 1.779 2.954 ( 0.000 -0.146 0.000) 0.146 2.965 ( 0.000 0.032 0.000) 0.032 3.026 ( 0.000 2.916 0.000) 2.916 3.029 ( 0.000 -0.450 0.000) 0.450 3.073 ( 0.000 3.604 0.000) 3.604 3.118 ( 0.000 0.130 0.000) 0.130 3.129 ( 0.000 0.790 0.000) 0.790 3.135 ( 0.000 -0.721 0.000) 0.721 3.171 ( 0.000 0.539 0.000) 0.539 3.184 ( 0.000 2.248 0.000) 2.248 3.242 ( 0.000 0.792 0.000) 0.792 3.269 ( 0.000 -1.182 0.000) 1.182 3.336 ( 0.000 -0.872 0.000) 0.872 3.342 ( 0.000 -0.258 0.000) 0.258 3.405 ( 0.000 0.417 0.000) 0.417 3.459 ( 0.000 -3.087 0.000) 3.087 3.519 ( 0.000 2.002 0.000) 2.002 3.543 ( 0.000 0.037 0.000) 0.037 3.556 ( 0.000 -1.075 0.000) 1.075 3.581 ( 0.000 -0.017 0.000) 0.017 3.616 ( 0.000 -1.672 0.000) 1.672 3.621 ( 0.000 2.624 0.000) 2.624 3.671 ( 0.000 0.871 0.000) 0.871 3.728 ( 0.000 -1.821 0.000) 1.821 3.739 ( 0.000 0.511 0.000) 0.511 3.740 ( 0.000 -0.473 0.000) 0.473 3.765 ( 0.000 -1.150 0.000) 1.150 3.781 ( 0.000 1.469 0.000) 1.469 3.818 ( 0.000 -1.752 0.000) 1.752 3.847 ( 0.000 -1.488 0.000) 1.488 3.863 ( 0.000 -1.248 0.000) 1.248 3.875 ( 0.000 0.721 0.000) 0.721 3.956 ( 0.000 1.305 0.000) 1.305 3.969 ( 0.000 -1.747 0.000) 1.747 4.000 ( 0.000 -0.185 0.000) 0.185 4.003 ( 0.000 0.932 0.000) 0.932 4.018 ( 0.000 0.036 0.000) 0.036 4.041 ( 0.000 3.796 0.000) 3.796 4.090 ( 0.000 2.562 0.000) 2.562 4.208 ( 0.000 -2.471 0.000) 2.471 4.488 ( 0.000 3.202 0.000) 3.202 4.503 ( 0.000 2.067 0.000) 2.067 4.562 ( 0.000 1.504 0.000) 1.504 4.654 ( 0.000 -1.523 0.000) 1.523 4.772 ( 0.000 0.626 0.000) 0.626 4.838 ( 0.000 -0.949 0.000) 0.949 4.856 ( 0.000 0.540 0.000) 0.540 4.873 ( 0.000 0.328 0.000) 0.328 4.892 ( 0.000 1.645 0.000) 1.645 5.051 ( 0.000 -1.199 0.000) 1.199 ======================= Grid point 10 (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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.347 ( 8.881 5.972 6.427) 12.484 0.413 ( 9.907 10.919 0.085) 14.743 0.683 ( 2.226 -4.081 -6.313) 7.840 0.755 ( 12.453 12.665 14.254) 22.773 0.838 ( 6.691 1.742 -4.063) 8.020 0.990 ( -3.701 4.504 -5.198) 7.811 1.065 ( 2.846 0.509 -3.135) 4.265 1.079 ( -1.413 -5.495 1.908) 5.987 1.146 ( 0.134 1.353 -0.912) 1.638 1.165 ( -1.308 -1.391 1.650) 2.523 1.176 ( 0.572 -4.965 4.023) 6.416 1.238 ( -1.918 -3.784 0.643) 4.291 1.252 ( -0.081 0.787 -1.662) 1.841 1.286 ( -4.089 -0.407 -2.018) 4.578 1.375 ( -4.070 0.779 2.966) 5.096 1.432 ( -1.819 -5.507 0.152) 5.802 1.448 ( 1.943 -2.578 -1.913) 3.752 1.486 ( -1.237 -0.596 1.471) 2.012 1.576 ( -1.038 -6.998 -1.402) 7.212 1.595 ( 3.809 -0.674 2.100) 4.401 1.618 ( -1.892 0.973 -0.989) 2.346 1.662 ( -0.843 -0.324 -0.463) 1.014 1.674 ( -1.194 -5.485 0.653) 5.652 1.707 ( 3.179 -2.224 1.531) 4.171 1.773 ( 1.457 0.828 1.765) 2.434 1.827 ( -2.324 -2.523 1.505) 3.745 1.840 ( 0.143 0.848 -1.696) 1.901 1.853 ( 1.803 -4.043 -0.810) 4.500 1.879 ( -0.389 -2.972 -1.785) 3.488 1.888 ( -0.489 -3.105 -2.650) 4.112 1.909 ( 0.732 -0.332 -1.502) 1.704 1.960 ( 1.289 1.726 -0.015) 2.155 2.003 ( -1.864 -1.861 0.270) 2.647 2.047 ( 0.449 0.451 -1.509) 1.637 2.064 ( 0.787 0.703 -0.840) 1.348 2.104 ( 0.231 -1.542 -1.603) 2.236 2.123 ( 0.345 -2.229 0.552) 2.322 2.150 ( 0.191 1.258 -1.078) 1.667 2.177 ( 1.218 1.203 3.993) 4.344 2.196 ( -0.136 -2.575 0.441) 2.616 2.215 ( 0.447 -1.346 -0.283) 1.446 2.240 ( 0.896 -2.249 0.085) 2.423 2.277 ( -0.602 0.109 -0.131) 0.626 2.310 ( 0.625 0.456 0.199) 0.799 2.329 ( -0.471 1.408 -0.325) 1.519 2.370 ( 0.625 0.365 -0.634) 0.962 2.466 ( 0.596 0.840 -0.214) 1.052 2.484 ( 0.864 0.171 1.218) 1.503 2.566 ( 0.233 0.525 0.911) 1.077 2.607 ( -1.112 -0.103 -1.683) 2.020 2.633 ( 1.010 0.672 2.819) 3.069 2.672 ( -0.193 3.363 -1.386) 3.642 2.676 ( 1.097 1.874 0.651) 2.267 2.749 ( 0.916 3.599 2.444) 4.446 2.767 ( -0.267 1.092 -3.576) 3.748 2.842 ( -0.825 1.314 0.019) 1.552 2.858 ( -1.683 0.679 -3.478) 3.923 2.899 ( -1.212 0.970 3.487) 3.817 2.937 ( -0.051 0.170 -2.084) 2.092 2.979 ( -2.824 2.312 1.228) 3.851 3.010 ( 0.338 -0.680 -1.749) 1.907 3.055 ( 0.186 0.890 2.114) 2.301 3.066 ( -0.068 -0.158 4.717) 4.720 3.090 ( -2.080 0.797 -0.315) 2.249 3.130 ( -0.390 -2.780 -1.369) 3.124 3.153 ( -0.146 2.763 2.137) 3.496 3.170 ( -0.381 -0.063 1.947) 1.985 3.215 ( -0.166 1.954 0.362) 1.994 3.229 ( -2.076 0.545 -3.904) 4.455 3.246 ( -0.354 0.136 -1.332) 1.385 3.266 ( 0.096 -1.569 -4.801) 5.052 3.311 ( 0.171 1.162 -2.928) 3.155 3.407 ( -1.858 1.926 1.971) 3.323 3.432 ( -2.447 -2.975 -0.245) 3.860 3.463 ( -2.388 -0.837 0.096) 2.532 3.531 ( -1.730 -1.228 2.004) 2.919 3.549 ( -1.719 -1.024 0.267) 2.019 3.574 ( -2.602 2.381 -0.218) 3.534 3.630 ( -2.878 -0.661 1.625) 3.370 3.649 ( -0.510 -1.761 -1.633) 2.455 3.669 ( 3.583 -0.334 3.558) 5.061 3.715 ( 0.938 -0.619 -0.557) 1.254 3.731 ( 1.869 1.127 -1.089) 2.439 3.770 ( 0.021 -0.251 -0.643) 0.691 3.781 ( 0.163 -0.155 0.153) 0.273 3.820 ( 0.146 -0.049 0.263) 0.305 3.824 ( 2.809 0.432 3.209) 4.287 3.855 ( 0.808 -0.668 2.633) 2.833 3.893 ( 2.076 -0.199 0.586) 2.166 3.908 ( 2.708 0.104 0.311) 2.728 3.942 ( -2.092 -0.880 -2.245) 3.193 3.955 ( 0.064 0.605 -1.318) 1.452 3.991 ( -0.018 -0.308 -0.149) 0.342 4.021 ( 1.320 0.879 -0.604) 1.697 4.042 ( -0.668 2.825 0.344) 2.923 4.061 ( 3.868 -2.153 2.115) 4.906 4.082 ( 1.242 3.013 -1.550) 3.608 4.197 ( -0.479 -1.563 -1.416) 2.163 4.465 ( -1.840 2.755 0.034) 3.313 4.522 ( -1.999 1.174 0.819) 2.458 4.552 ( 0.445 -0.291 1.012) 1.143 4.642 ( -0.085 -1.489 -1.226) 1.931 4.793 ( 1.773 0.491 0.437) 1.891 4.837 ( 0.142 0.235 -0.845) 0.889 4.864 ( 2.194 -0.666 0.070) 2.294 4.886 ( -0.352 1.798 0.276) 1.852 4.950 ( 4.554 -1.130 1.345) 4.881 5.060 ( 1.632 -1.384 -1.077) 2.396 ======================= Grid point 11 (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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.581 ( 8.867 3.729 -1.884) 9.802 0.620 ( 10.609 -2.514 8.711) 13.955 0.686 ( 6.541 1.700 -2.097) 7.077 0.833 ( 0.597 6.117 -11.089) 12.678 0.903 ( -0.125 -0.093 0.248) 0.293 0.979 ( -4.274 -0.103 2.097) 4.762 1.037 ( -4.779 3.773 0.999) 6.171 1.096 ( 3.749 -1.591 -0.160) 4.076 1.156 ( -2.747 -2.255 -3.297) 4.848 1.181 ( 2.524 0.175 1.434) 2.908 1.197 ( 0.686 -0.046 3.264) 3.335 1.223 ( -0.488 -1.321 3.408) 3.687 1.287 ( 2.914 0.561 2.734) 4.035 1.304 ( 3.639 -1.077 1.807) 4.203 1.334 ( 0.782 -2.185 4.014) 4.637 1.405 ( 0.036 -3.980 -0.815) 4.063 1.450 ( -1.485 -0.485 1.795) 2.380 1.496 ( 0.285 -0.608 -1.788) 1.910 1.545 ( -1.035 -4.160 -1.401) 4.510 1.565 ( -2.255 -2.223 0.375) 3.189 1.620 ( -0.970 -0.160 0.221) 1.008 1.661 ( 1.731 -3.075 -1.628) 3.886 1.690 ( -0.515 -3.521 -1.101) 3.725 1.744 ( -1.202 -0.044 -0.074) 1.205 1.772 ( -0.113 -0.474 -0.567) 0.748 1.804 ( -0.307 -0.327 0.252) 0.515 1.848 ( 3.252 -0.046 0.317) 3.268 1.865 ( -0.408 -3.134 0.325) 3.177 1.884 ( -1.145 -1.080 -0.777) 1.755 1.914 ( 4.403 -4.274 2.526) 6.636 1.915 ( 0.751 -1.746 -0.831) 2.075 1.947 ( -1.056 -3.286 0.889) 3.564 2.016 ( 0.723 -0.937 -1.135) 1.639 2.023 ( 1.353 -0.791 2.479) 2.933 2.042 ( -1.736 -0.862 -1.462) 2.428 2.079 ( -1.587 -0.294 -2.453) 2.937 2.128 ( 1.353 0.617 0.491) 1.566 2.165 ( 0.642 1.326 0.087) 1.476 2.178 ( -1.561 -1.152 -0.646) 2.044 2.206 ( 1.582 -1.818 -2.997) 3.846 2.221 ( -0.626 -2.318 -1.056) 2.623 2.243 ( -0.423 0.949 -0.103) 1.044 2.256 ( -0.309 -0.331 0.247) 0.516 2.307 ( -1.108 2.885 -1.564) 3.464 2.336 ( 1.360 -0.617 0.773) 1.682 2.379 ( -0.822 -1.148 0.841) 1.644 2.461 ( -0.614 1.311 -0.809) 1.658 2.494 ( -1.083 1.363 0.083) 1.743 2.582 ( 0.470 1.432 0.790) 1.701 2.588 ( 1.186 -0.132 -0.318) 1.235 2.634 ( -0.725 2.058 -1.381) 2.582 2.677 ( -0.062 1.482 -0.329) 1.519 2.715 ( 0.998 0.903 1.046) 1.704 2.746 ( 1.076 2.656 1.735) 3.350 2.787 ( 0.569 2.046 1.400) 2.544 2.798 ( -1.554 4.014 -1.983) 4.739 2.858 ( 1.117 -0.221 1.628) 1.987 2.875 ( -2.313 0.993 -1.208) 2.792 2.896 ( -2.662 1.573 1.009) 3.253 2.948 ( -1.494 1.791 3.225) 3.980 2.999 ( -0.262 1.078 -3.586) 3.754 3.024 ( -3.092 0.718 -2.639) 4.128 3.042 ( -3.370 -1.163 -2.031) 4.103 3.074 ( -1.998 3.263 -2.930) 4.819 3.115 ( -0.072 -1.361 2.714) 3.037 3.157 ( 1.204 -1.415 2.296) 2.953 3.177 ( -0.339 -0.860 -0.698) 1.158 3.199 ( 1.494 0.193 1.537) 2.152 3.213 ( 0.001 -0.483 -1.263) 1.352 3.243 ( 1.182 -1.043 -0.580) 1.680 3.273 ( 1.332 0.253 1.136) 1.769 3.292 ( -0.036 0.598 -2.143) 2.225 3.360 ( -2.564 -0.671 -0.265) 2.664 3.409 ( -1.254 -0.568 0.493) 1.462 3.433 ( -2.615 -1.103 0.747) 2.935 3.516 ( -0.484 0.193 0.722) 0.890 3.548 ( -0.703 0.490 1.615) 1.828 3.563 ( 0.031 -2.757 2.782) 3.917 3.592 ( -0.489 0.090 -0.778) 0.923 3.622 ( -2.849 0.345 1.182) 3.104 3.695 ( -0.748 -1.141 -2.065) 2.475 3.718 ( -0.115 -0.336 -1.207) 1.258 3.765 ( 0.451 0.370 -0.316) 0.663 3.772 ( 1.116 -0.125 -1.074) 1.554 3.788 ( 1.287 0.983 2.169) 2.707 3.833 ( 0.785 1.736 1.029) 2.165 3.848 ( -2.188 1.429 -3.208) 4.138 3.890 ( -0.806 -2.378 1.026) 2.713 3.912 ( 1.330 -0.457 1.971) 2.421 3.925 ( 0.685 0.164 -0.388) 0.804 3.947 ( 1.237 0.480 0.583) 1.449 3.966 ( 2.657 0.727 0.438) 2.789 3.993 ( 0.146 -0.105 -0.359) 0.402 4.033 ( 0.905 0.023 -0.487) 1.027 4.045 ( 1.020 2.303 0.018) 2.518 4.089 ( 0.518 1.938 -0.689) 2.121 4.137 ( 2.667 -2.571 0.101) 3.706 4.181 ( 0.037 -0.510 -0.151) 0.533 4.432 ( -1.522 2.315 -0.389) 2.798 4.476 ( -2.323 0.951 -0.483) 2.556 4.582 ( 0.947 -1.519 1.088) 2.095 4.633 ( 0.325 -1.845 -1.026) 2.136 4.825 ( 1.454 0.406 0.074) 1.511 4.839 ( 0.323 0.367 -0.001) 0.489 4.881 ( -0.273 2.307 0.100) 2.325 4.904 ( 1.688 -0.413 0.695) 1.871 5.028 ( 2.958 -1.836 0.825) 3.578 5.079 ( 1.471 -1.635 -0.764) 2.328 ======================= Grid point 12 (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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.695 ( -0.000 5.101 -0.000) 5.101 0.699 ( 0.000 7.541 0.000) 7.541 0.789 ( 0.000 -0.945 0.000) 0.945 0.811 ( -0.000 -3.500 -0.000) 3.500 0.892 ( 0.000 0.076 0.000) 0.076 0.920 ( 0.000 4.735 0.000) 4.735 0.987 ( 0.000 -5.042 0.000) 5.042 1.056 ( 0.000 -3.933 0.000) 3.933 1.122 ( 0.000 -3.326 0.000) 3.326 1.199 ( -0.000 0.002 0.000) 0.002 1.222 ( 0.000 -0.135 -0.000) 0.135 1.238 ( -0.000 0.722 0.000) 0.722 1.378 ( 0.000 1.273 0.000) 1.273 1.393 ( 0.000 -4.348 -0.000) 4.348 1.396 ( 0.000 -0.245 0.000) 0.245 1.403 ( -0.000 1.847 -0.000) 1.847 1.435 ( 0.000 -4.327 0.000) 4.327 1.492 ( 0.000 2.696 -0.000) 2.696 1.519 ( 0.000 -0.867 0.000) 0.867 1.543 ( -0.000 -0.781 -0.000) 0.781 1.555 ( 0.000 -4.232 0.000) 4.232 1.653 ( -0.000 -2.087 -0.000) 2.087 1.712 ( 0.000 -4.328 0.000) 4.328 1.720 ( -0.000 0.571 0.000) 0.571 1.786 ( 0.000 -2.110 -0.000) 2.110 1.811 ( -0.000 -1.605 -0.000) 1.605 1.859 ( 0.000 -2.214 -0.000) 2.214 1.864 ( -0.000 0.141 0.000) 0.141 1.887 ( 0.000 -0.786 0.000) 0.786 1.920 ( 0.000 -2.946 0.000) 2.946 1.949 ( 0.000 -1.411 -0.000) 1.411 1.998 ( -0.000 -2.172 -0.000) 2.172 2.004 ( 0.000 -0.511 0.000) 0.511 2.005 ( 0.000 -6.038 -0.000) 6.038 2.037 ( 0.000 -0.926 -0.000) 0.926 2.098 ( -0.000 -0.821 -0.000) 0.821 2.129 ( -0.000 1.061 0.000) 1.061 2.134 ( 0.000 -1.575 0.000) 1.575 2.185 ( -0.000 1.575 -0.000) 1.575 2.187 ( 0.000 -2.294 0.000) 2.294 2.214 ( -0.000 0.670 0.000) 0.670 2.219 ( 0.000 2.833 0.000) 2.833 2.266 ( 0.000 -1.456 0.000) 1.456 2.276 ( -0.000 2.423 -0.000) 2.423 2.361 ( 0.000 -1.334 0.000) 1.334 2.365 ( 0.000 -1.738 -0.000) 1.738 2.445 ( 0.000 2.259 0.000) 2.259 2.481 ( 0.000 2.210 0.000) 2.210 2.592 ( 0.000 1.184 -0.000) 1.184 2.605 ( 0.000 3.205 0.000) 3.205 2.619 ( 0.000 0.171 0.000) 0.171 2.664 ( 0.000 0.730 0.000) 0.730 2.725 ( 0.000 1.083 -0.000) 1.083 2.758 ( -0.000 5.266 0.000) 5.266 2.789 ( -0.000 4.246 0.000) 4.246 2.798 ( 0.000 1.581 0.000) 1.581 2.857 ( 0.000 2.198 -0.000) 2.198 2.870 ( 0.000 -0.763 0.000) 0.763 2.912 ( 0.000 0.096 0.000) 0.096 2.940 ( -0.000 -2.428 -0.000) 2.428 2.971 ( 0.000 2.072 -0.000) 2.072 2.979 ( 0.000 1.295 0.000) 1.295 2.991 ( 0.000 0.410 -0.000) 0.410 3.022 ( -0.000 2.304 0.000) 2.304 3.144 ( 0.000 -1.385 0.000) 1.385 3.162 ( 0.000 -1.574 0.000) 1.574 3.178 ( 0.000 0.049 -0.000) 0.049 3.204 ( 0.000 -3.107 -0.000) 3.107 3.227 ( 0.000 1.963 0.000) 1.963 3.255 ( 0.000 -0.351 0.000) 0.351 3.274 ( 0.000 1.734 -0.000) 1.734 3.316 ( -0.000 0.842 -0.000) 0.842 3.320 ( 0.000 -4.492 0.000) 4.492 3.399 ( 0.000 -0.582 0.000) 0.582 3.408 ( 0.000 -1.689 0.000) 1.689 3.523 ( -0.000 0.641 0.000) 0.641 3.555 ( 0.000 -2.913 -0.000) 2.913 3.589 ( 0.000 -0.128 0.000) 0.128 3.596 ( 0.000 -1.137 0.000) 1.137 3.621 ( -0.000 0.150 -0.000) 0.150 3.638 ( 0.000 3.116 0.000) 3.116 3.702 ( 0.000 0.097 0.000) 0.097 3.752 ( 0.000 0.101 0.000) 0.101 3.776 ( 0.000 0.831 0.000) 0.831 3.809 ( 0.000 0.310 -0.000) 0.310 3.826 ( 0.000 2.283 -0.000) 2.283 3.848 ( 0.000 1.216 -0.000) 1.216 3.868 ( 0.000 -3.713 0.000) 3.713 3.928 ( -0.000 -1.503 0.000) 1.503 3.937 ( 0.000 0.718 0.000) 0.718 3.972 ( 0.000 0.925 -0.000) 0.925 3.991 ( 0.000 1.002 0.000) 1.002 3.991 ( 0.000 1.328 -0.000) 1.328 4.038 ( 0.000 -0.866 0.000) 0.866 4.067 ( -0.000 1.978 0.000) 1.978 4.082 ( 0.000 1.315 0.000) 1.315 4.155 ( 0.000 -0.135 0.000) 0.135 4.186 ( 0.000 -2.800 0.000) 2.800 4.416 ( 0.000 2.414 0.000) 2.414 4.452 ( 0.000 0.479 0.000) 0.479 4.597 ( 0.000 -1.725 0.000) 1.725 4.630 ( 0.000 -2.085 0.000) 2.085 4.841 ( 0.202 0.020 -0.134) 0.243 4.841 ( -0.202 1.044 0.134) 1.072 4.879 ( 0.000 2.193 -0.000) 2.193 4.924 ( 0.000 -0.300 0.000) 0.300 5.058 ( 0.000 -2.121 -0.000) 2.121 5.088 ( 0.000 -1.635 0.000) 1.635 ======================= Grid point 18 (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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.581 ( 0.000 10.709 0.000) 10.709 0.644 ( 0.000 1.392 0.000) 1.392 0.663 ( 0.000 14.400 0.000) 14.400 0.774 ( 0.000 10.516 0.000) 10.516 0.787 ( 0.000 1.546 0.000) 1.546 0.945 ( 0.000 -7.999 0.000) 7.999 0.956 ( 0.000 -6.338 0.000) 6.338 1.006 ( 0.000 -2.748 0.000) 2.748 1.088 ( 0.000 -6.429 0.000) 6.429 1.128 ( 0.000 -4.051 0.000) 4.051 1.162 ( 0.000 1.848 0.000) 1.848 1.203 ( 0.000 -2.897 0.000) 2.897 1.277 ( 0.000 -0.057 0.000) 0.057 1.317 ( 0.000 -1.863 0.000) 1.863 1.347 ( 0.000 -3.029 0.000) 3.029 1.387 ( 0.000 1.326 0.000) 1.326 1.438 ( 0.000 -0.598 0.000) 0.598 1.490 ( 0.000 -3.832 0.000) 3.832 1.542 ( 0.000 1.513 0.000) 1.513 1.550 ( 0.000 2.824 0.000) 2.824 1.565 ( 0.000 0.888 0.000) 0.888 1.653 ( 0.000 -5.777 0.000) 5.777 1.662 ( 0.000 1.236 0.000) 1.236 1.670 ( 0.000 -2.185 0.000) 2.185 1.719 ( 0.000 0.731 0.000) 0.731 1.751 ( 0.000 -2.323 0.000) 2.323 1.759 ( 0.000 -5.258 0.000) 5.258 1.855 ( 0.000 0.227 0.000) 0.227 1.868 ( 0.000 -5.233 0.000) 5.233 1.897 ( 0.000 -0.930 0.000) 0.930 1.906 ( 0.000 -0.495 0.000) 0.495 1.945 ( 0.000 0.244 0.000) 0.244 1.988 ( 0.000 1.283 0.000) 1.283 2.023 ( 0.000 0.444 0.000) 0.444 2.042 ( 0.000 -1.686 0.000) 1.686 2.062 ( 0.000 -2.255 0.000) 2.255 2.088 ( 0.000 -1.148 0.000) 1.148 2.117 ( 0.000 -3.768 0.000) 3.768 2.182 ( 0.000 -0.432 0.000) 0.432 2.183 ( 0.000 -0.367 0.000) 0.367 2.197 ( 0.000 2.476 0.000) 2.476 2.238 ( 0.000 0.012 0.000) 0.012 2.289 ( 0.000 1.291 0.000) 1.291 2.321 ( 0.000 0.162 0.000) 0.162 2.328 ( 0.000 -0.975 0.000) 0.975 2.339 ( 0.000 -1.620 0.000) 1.620 2.492 ( 0.000 1.041 0.000) 1.041 2.497 ( 0.000 1.164 0.000) 1.164 2.573 ( 0.000 0.708 0.000) 0.708 2.602 ( 0.000 -0.838 0.000) 0.838 2.638 ( 0.000 3.723 0.000) 3.723 2.724 ( 0.000 3.551 0.000) 3.551 2.752 ( 0.000 2.510 0.000) 2.510 2.784 ( 0.000 1.756 0.000) 1.756 2.829 ( 0.000 -2.982 0.000) 2.982 2.846 ( 0.000 1.704 0.000) 1.704 2.884 ( 0.000 3.104 0.000) 3.104 2.889 ( 0.000 -2.054 0.000) 2.054 2.965 ( 0.000 0.224 0.000) 0.224 2.983 ( 0.000 3.766 0.000) 3.766 3.032 ( 0.000 1.179 0.000) 1.179 3.068 ( 0.000 1.579 0.000) 1.579 3.100 ( 0.000 -2.160 0.000) 2.160 3.125 ( 0.000 0.505 0.000) 0.505 3.150 ( 0.000 2.155 0.000) 2.155 3.176 ( 0.000 2.305 0.000) 2.305 3.193 ( 0.000 1.341 0.000) 1.341 3.213 ( 0.000 0.827 0.000) 0.827 3.230 ( 0.000 -2.680 0.000) 2.680 3.244 ( 0.000 -1.505 0.000) 1.505 3.302 ( 0.000 -1.480 0.000) 1.480 3.312 ( 0.000 -1.644 0.000) 1.644 3.425 ( 0.000 2.087 0.000) 2.087 3.431 ( 0.000 0.745 0.000) 0.745 3.541 ( 0.000 -1.444 0.000) 1.444 3.542 ( 0.000 -0.780 0.000) 0.780 3.567 ( 0.000 1.880 0.000) 1.880 3.584 ( 0.000 0.736 0.000) 0.736 3.589 ( 0.000 -0.538 0.000) 0.538 3.646 ( 0.000 -0.680 0.000) 0.680 3.671 ( 0.000 -1.455 0.000) 1.455 3.714 ( 0.000 2.097 0.000) 2.097 3.715 ( 0.000 -1.120 0.000) 1.120 3.736 ( 0.000 -2.058 0.000) 2.058 3.750 ( 0.000 0.775 0.000) 0.775 3.805 ( 0.000 -0.654 0.000) 0.654 3.834 ( 0.000 2.372 0.000) 2.372 3.835 ( 0.000 -1.526 0.000) 1.526 3.837 ( 0.000 1.478 0.000) 1.478 3.851 ( 0.000 -1.942 0.000) 1.942 3.954 ( 0.000 -0.142 0.000) 0.142 3.969 ( 0.000 0.150 0.000) 0.150 3.983 ( 0.000 -1.287 0.000) 1.287 3.997 ( 0.000 -1.215 0.000) 1.215 4.046 ( 0.000 2.341 0.000) 2.341 4.110 ( 0.000 2.072 0.000) 2.072 4.137 ( 0.000 2.142 0.000) 2.142 4.163 ( 0.000 -1.580 0.000) 1.580 4.537 ( 0.000 1.801 0.000) 1.801 4.551 ( 0.000 2.315 0.000) 2.315 4.601 ( 0.000 2.008 0.000) 2.008 4.624 ( 0.000 -1.239 0.000) 1.239 4.788 ( 0.000 0.915 0.000) 0.915 4.819 ( 0.000 -0.884 0.000) 0.884 4.869 ( 0.000 0.682 0.000) 0.682 4.879 ( 0.000 0.231 0.000) 0.231 4.932 ( 0.000 2.381 0.000) 2.381 5.021 ( 0.000 -1.894 0.000) 1.894 ======================= Grid point 19 (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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.559 ( 0.551 13.173 -1.073) 13.228 0.599 ( 4.108 6.491 -3.739) 8.544 0.691 ( 3.273 6.282 -0.503) 7.101 0.844 ( 5.983 -0.456 -2.865) 6.649 0.922 ( 2.160 -1.921 5.142) 5.898 0.982 ( 5.078 -1.700 3.061) 6.168 0.997 ( 0.677 -5.527 2.051) 5.934 1.042 ( 2.477 -4.561 -2.428) 5.730 1.072 ( 0.722 -2.339 3.948) 4.645 1.131 ( -2.185 2.590 -1.929) 3.899 1.142 ( 2.040 -2.568 0.611) 3.336 1.221 ( -1.371 1.341 2.582) 3.217 1.230 ( 2.754 -4.581 -2.280) 5.811 1.299 ( -6.341 0.301 -1.354) 6.491 1.337 ( 0.945 0.724 -1.392) 1.832 1.378 ( -2.328 0.026 1.120) 2.583 1.423 ( 0.209 -0.340 1.252) 1.314 1.479 ( -2.042 -1.688 0.543) 2.704 1.525 ( -0.064 1.448 1.896) 2.386 1.557 ( -3.255 -4.463 0.136) 5.526 1.594 ( -0.272 -2.094 -1.485) 2.581 1.608 ( 1.213 1.380 0.014) 1.837 1.655 ( 1.246 -2.449 1.781) 3.274 1.671 ( -0.133 -0.433 -1.208) 1.290 1.737 ( -0.713 -4.666 -0.464) 4.743 1.764 ( 0.376 -1.834 1.398) 2.337 1.788 ( -1.293 -1.834 1.710) 2.822 1.834 ( 1.603 -0.645 2.868) 3.349 1.843 ( -2.797 -1.456 -1.527) 3.504 1.876 ( 0.229 1.751 -1.314) 2.201 1.915 ( 1.765 -0.381 -3.277) 3.742 1.935 ( 1.437 -1.261 0.396) 1.952 2.017 ( -1.302 -0.060 -1.792) 2.216 2.028 ( 2.352 -1.604 -2.724) 3.940 2.049 ( 0.643 -1.184 -1.915) 2.341 2.066 ( 1.454 -3.821 -0.347) 4.103 2.111 ( 0.712 0.946 1.939) 2.272 2.138 ( 0.307 -1.077 -0.001) 1.120 2.160 ( 1.484 -0.214 -0.715) 1.661 2.183 ( 0.118 -0.345 0.726) 0.813 2.196 ( -0.580 -1.327 0.485) 1.527 2.205 ( -1.169 -0.642 -2.554) 2.882 2.287 ( -1.456 0.147 0.023) 1.463 2.308 ( -0.589 -1.105 0.076) 1.255 2.347 ( 1.164 1.209 1.398) 2.184 2.369 ( 2.053 -0.301 0.360) 2.105 2.492 ( 0.615 1.525 -0.863) 1.858 2.499 ( 0.330 1.077 0.560) 1.258 2.577 ( 0.254 0.055 0.477) 0.543 2.597 ( -0.143 -0.444 -0.432) 0.636 2.671 ( 1.518 3.378 1.332) 3.936 2.723 ( -0.868 2.678 1.033) 2.999 2.753 ( 0.129 3.052 0.783) 3.154 2.778 ( -1.194 0.475 -4.308) 4.496 2.804 ( 0.986 2.132 0.976) 2.544 2.841 ( 1.091 -1.604 -1.715) 2.589 2.887 ( -2.581 2.059 1.849) 3.784 2.912 ( 0.581 -0.895 3.344) 3.510 2.962 ( -0.975 2.437 -0.154) 2.630 2.992 ( 0.776 1.218 -0.760) 1.632 3.012 ( -0.755 0.477 -1.087) 1.407 3.070 ( -1.020 1.124 1.182) 1.924 3.077 ( -3.352 -0.869 1.701) 3.858 3.101 ( -1.162 0.644 -0.841) 1.572 3.133 ( -0.677 1.572 -0.083) 1.713 3.167 ( -1.518 -0.029 0.812) 1.721 3.199 ( -0.496 1.151 0.474) 1.340 3.219 ( 0.004 0.264 -0.143) 0.300 3.226 ( -1.166 -1.568 -1.464) 2.442 3.245 ( 1.257 -0.868 -1.929) 2.461 3.262 ( -1.920 1.369 -1.611) 2.856 3.316 ( -0.142 -1.465 -0.307) 1.503 3.400 ( -2.375 0.523 -0.794) 2.558 3.420 ( -2.737 0.496 2.798) 3.945 3.462 ( -2.244 0.884 -1.351) 2.764 3.520 ( -1.182 0.815 -0.260) 1.459 3.548 ( -2.751 0.178 -1.584) 3.180 3.579 ( -2.347 -2.181 0.258) 3.214 3.602 ( -0.786 -2.998 0.389) 3.124 3.615 ( -1.422 -0.929 0.776) 1.868 3.690 ( 1.342 2.254 3.355) 4.259 3.702 ( 0.740 -0.727 -0.802) 1.312 3.742 ( 1.318 -1.847 -0.317) 2.292 3.757 ( 1.605 1.344 -1.900) 2.826 3.793 ( 1.528 0.135 1.012) 1.837 3.816 ( -0.577 0.551 -0.247) 0.835 3.839 ( -0.226 -0.881 1.744) 1.967 3.844 ( 2.317 0.965 3.383) 4.213 3.873 ( 2.414 -1.552 1.000) 3.039 3.885 ( 2.636 -0.699 0.816) 2.846 3.949 ( 0.066 0.639 -1.099) 1.273 3.969 ( -0.684 -1.066 -0.581) 1.393 3.979 ( 1.610 0.468 -0.518) 1.755 4.034 ( 2.878 -0.898 -0.197) 3.021 4.043 ( 1.189 1.910 -1.612) 2.768 4.098 ( -0.793 1.775 0.000) 1.944 4.133 ( 0.248 2.079 -1.185) 2.406 4.167 ( 0.065 -1.089 0.348) 1.145 4.526 ( -2.192 2.974 0.031) 3.695 4.548 ( -0.636 1.184 0.598) 1.472 4.566 ( -2.335 1.184 -0.933) 2.779 4.606 ( -0.988 -1.975 -0.589) 2.286 4.808 ( 1.758 0.903 0.051) 1.977 4.841 ( 1.317 -0.815 0.814) 1.749 4.863 ( 0.954 1.558 -0.357) 1.862 4.921 ( 2.698 0.104 -0.025) 2.700 4.939 ( 0.692 1.364 1.086) 1.876 5.028 ( 1.303 -1.951 -0.938) 2.526 ======================= Grid point 20 (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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.637 ( 5.169 4.020 3.482) 7.417 0.686 ( 7.841 7.184 0.537) 10.648 0.770 ( 4.888 6.196 1.224) 7.986 0.841 ( -2.267 -5.166 -1.581) 5.859 0.934 ( -1.134 0.568 -2.851) 3.120 0.971 ( -0.275 -0.113 -1.667) 1.693 1.032 ( -2.130 -2.722 -1.478) 3.759 1.077 ( -0.023 0.230 -1.289) 1.310 1.117 ( 1.363 -3.838 1.450) 4.323 1.157 ( -0.219 -0.852 -1.627) 1.850 1.180 ( 0.912 -0.641 3.453) 3.628 1.222 ( 1.502 0.871 0.013) 1.737 1.242 ( 4.179 -6.095 -2.131) 7.690 1.291 ( -0.239 1.229 1.644) 2.067 1.324 ( 1.507 -0.973 2.777) 3.306 1.371 ( 1.080 0.496 2.378) 2.658 1.407 ( -0.919 0.030 -0.659) 1.131 1.462 ( -2.005 -2.910 0.100) 3.535 1.505 ( -3.469 -2.711 1.344) 4.604 1.572 ( -0.238 -0.340 -1.741) 1.790 1.586 ( -0.215 -1.475 1.612) 2.195 1.617 ( 3.346 0.979 3.418) 4.882 1.633 ( -1.885 -0.891 0.277) 2.104 1.707 ( -1.835 -5.759 0.427) 6.060 1.733 ( 1.272 -1.792 2.705) 3.485 1.754 ( -0.491 -2.239 -0.108) 2.294 1.817 ( 1.016 -3.417 0.995) 3.701 1.824 ( 0.710 0.166 -3.684) 3.756 1.853 ( 3.215 -1.314 1.364) 3.731 1.891 ( -1.502 2.120 -3.181) 4.107 1.915 ( -2.115 -0.342 -1.039) 2.381 1.928 ( 1.849 0.880 0.929) 2.249 1.990 ( -1.970 -0.870 -3.146) 3.812 2.013 ( 1.293 -1.300 -0.386) 1.874 2.028 ( 1.238 -1.030 0.087) 1.613 2.055 ( -0.147 -1.504 -2.080) 2.571 2.134 ( -1.066 -1.254 -0.693) 1.786 2.142 ( 0.395 -2.123 0.143) 2.164 2.165 ( -0.307 0.272 0.187) 0.451 2.183 ( 0.580 0.148 0.529) 0.799 2.209 ( 2.889 0.147 -1.267) 3.158 2.225 ( 1.010 -1.095 1.988) 2.485 2.271 ( -0.539 0.304 -0.299) 0.687 2.301 ( 0.605 -1.463 0.261) 1.604 2.369 ( -0.418 0.558 -1.098) 1.301 2.377 ( -0.277 2.162 -0.802) 2.323 2.496 ( 0.348 2.208 -0.244) 2.249 2.519 ( 0.234 1.127 1.014) 1.534 2.584 ( 0.238 -0.043 0.583) 0.632 2.597 ( 0.794 0.188 0.116) 0.824 2.684 ( -0.136 2.176 -0.243) 2.194 2.710 ( -1.045 0.697 -1.450) 1.919 2.755 ( 0.244 4.006 1.492) 4.282 2.783 ( 2.329 1.033 1.773) 3.104 2.821 ( -0.631 0.196 -1.985) 2.092 2.845 ( 0.760 0.016 1.847) 1.998 2.862 ( -1.035 3.650 1.727) 4.169 2.912 ( -2.717 2.337 -0.861) 3.686 2.945 ( -2.013 1.422 0.282) 2.481 2.961 ( -0.642 -0.796 0.039) 1.023 3.001 ( -2.746 -0.608 0.901) 2.953 3.043 ( -2.590 0.802 -3.780) 4.652 3.050 ( -0.759 1.614 -1.007) 2.048 3.090 ( -1.603 -0.729 -1.106) 2.079 3.095 ( 1.422 -2.001 1.457) 2.855 3.157 ( 0.159 2.076 -0.719) 2.202 3.167 ( -1.086 1.108 -1.973) 2.510 3.188 ( -3.130 -1.774 0.742) 3.673 3.217 ( 1.198 0.618 0.631) 1.489 3.234 ( 0.536 -0.439 -1.178) 1.366 3.260 ( -0.084 -0.904 0.578) 1.076 3.296 ( -0.932 -0.822 -1.086) 1.651 3.368 ( -0.580 0.682 0.544) 1.047 3.391 ( -2.907 -1.074 1.613) 3.493 3.422 ( -2.301 1.766 -0.751) 2.997 3.491 ( -0.127 -0.972 -1.403) 1.711 3.533 ( -1.038 -0.064 3.183) 3.348 3.561 ( -0.857 -0.963 0.565) 1.407 3.569 ( 0.055 -2.188 -1.321) 2.557 3.624 ( -1.424 -1.288 2.472) 3.130 3.692 ( 0.000 1.107 -0.103) 1.112 3.715 ( 0.096 0.069 -0.222) 0.252 3.764 ( 1.394 -0.264 0.010) 1.419 3.785 ( -0.147 1.324 -0.361) 1.380 3.789 ( 0.807 -0.496 0.326) 1.002 3.824 ( 0.157 -2.043 0.581) 2.130 3.856 ( -0.142 -0.236 -0.247) 0.370 3.871 ( -0.660 -0.500 0.384) 0.913 3.911 ( -0.309 0.386 1.450) 1.532 3.932 ( 0.587 0.992 -0.354) 1.206 3.959 ( 3.003 0.636 1.617) 3.470 3.975 ( 0.969 -0.928 0.714) 1.520 4.003 ( 2.040 1.868 -1.557) 3.174 4.040 ( 0.953 0.545 -1.912) 2.205 4.084 ( 3.106 -0.719 -0.526) 3.231 4.098 ( 0.151 1.414 0.670) 1.572 4.127 ( 0.363 1.330 -0.680) 1.537 4.168 ( -0.482 -0.763 0.021) 0.903 4.478 ( -2.233 2.079 -0.441) 3.083 4.497 ( -2.983 0.991 -0.635) 3.206 4.564 ( 0.486 -0.311 0.227) 0.620 4.593 ( -0.193 -1.955 -0.322) 1.991 4.835 ( 1.090 0.642 0.115) 1.270 4.864 ( 0.617 0.777 0.613) 1.166 4.890 ( 1.397 0.664 0.364) 1.588 4.939 ( 0.849 3.049 -0.427) 3.193 4.987 ( 2.076 -2.393 0.931) 3.302 5.042 ( 1.312 -2.095 -0.775) 2.590 ======================= Grid point 21 (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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.735 ( 0.000 -3.612 0.000) 3.612 0.766 ( -0.000 -1.515 0.000) 1.515 0.822 ( 0.000 6.517 -0.000) 6.517 0.839 ( -0.000 3.260 -0.000) 3.260 0.899 ( 0.000 6.419 0.000) 6.419 0.951 ( 0.000 -2.130 0.000) 2.130 0.973 ( 0.000 1.290 0.000) 1.290 1.049 ( -0.000 2.989 0.000) 2.989 1.079 ( 0.000 -0.020 -0.000) 0.020 1.174 ( 0.000 -0.248 -0.000) 0.248 1.191 ( -0.000 -4.483 0.000) 4.483 1.259 ( -0.000 -6.085 0.000) 6.085 1.272 ( 0.000 1.281 -0.000) 1.281 1.325 ( 0.000 -5.473 -0.000) 5.473 1.350 ( -0.000 -3.972 -0.000) 3.972 1.389 ( -0.000 -1.471 0.000) 1.471 1.418 ( -0.000 -4.956 0.000) 4.956 1.444 ( 0.000 -3.130 0.000) 3.130 1.510 ( 0.000 3.704 -0.000) 3.704 1.539 ( 0.000 -0.893 0.000) 0.893 1.560 ( 0.000 2.886 0.000) 2.886 1.648 ( -0.000 -0.348 -0.000) 0.348 1.682 ( 0.000 -1.283 -0.000) 1.283 1.700 ( -0.000 -4.302 0.000) 4.302 1.723 ( 0.000 0.137 0.000) 0.137 1.759 ( -0.000 -1.051 0.000) 1.051 1.817 ( -0.000 -1.022 0.000) 1.022 1.817 ( 0.000 -2.700 -0.000) 2.700 1.844 ( -0.000 -4.906 0.000) 4.906 1.892 ( 0.000 -3.485 0.000) 3.485 1.925 ( -0.000 2.218 -0.000) 2.218 1.933 ( 0.000 -1.510 0.000) 1.510 1.955 ( -0.000 -1.009 -0.000) 1.009 2.006 ( 0.000 -0.985 0.000) 0.985 2.036 ( 0.000 0.790 -0.000) 0.790 2.091 ( -0.000 0.031 -0.000) 0.031 2.097 ( 0.000 -1.466 0.000) 1.466 2.140 ( -0.000 -3.025 0.000) 3.025 2.164 ( 0.000 2.308 0.000) 2.308 2.208 ( 0.000 0.759 0.000) 0.759 2.223 ( 0.000 0.009 0.000) 0.009 2.235 ( -0.000 -1.443 0.000) 1.443 2.284 ( 0.000 2.441 0.000) 2.441 2.300 ( -0.000 0.157 -0.000) 0.157 2.349 ( 0.000 0.543 0.000) 0.543 2.360 ( 0.000 1.021 0.000) 1.021 2.497 ( 0.000 3.187 0.000) 3.187 2.522 ( 0.000 1.915 -0.000) 1.915 2.598 ( 0.000 -0.284 -0.000) 0.284 2.607 ( 0.000 0.118 0.000) 0.118 2.685 ( 0.000 0.941 -0.000) 0.941 2.688 ( -0.000 1.950 0.000) 1.950 2.760 ( 0.000 3.712 -0.000) 3.712 2.800 ( 0.000 0.646 0.000) 0.646 2.845 ( 0.000 -1.231 0.000) 1.231 2.850 ( -0.000 1.136 -0.000) 1.136 2.880 ( 0.000 1.832 -0.000) 1.832 2.885 ( 0.000 2.843 0.000) 2.843 2.927 ( 0.000 1.398 0.000) 1.398 2.939 ( -0.000 2.925 -0.000) 2.925 2.966 ( 0.000 -0.873 -0.000) 0.873 2.968 ( -0.000 -0.961 0.000) 0.961 3.059 ( 0.000 4.513 -0.000) 4.513 3.069 ( -0.000 -0.793 0.000) 0.793 3.120 ( -0.000 -2.384 0.000) 2.384 3.131 ( 0.000 -2.211 -0.000) 2.211 3.153 ( 0.000 -1.843 0.000) 1.843 3.176 ( 0.000 2.130 -0.000) 2.130 3.236 ( 0.000 -2.706 0.000) 2.706 3.245 ( -0.000 -1.089 0.000) 1.089 3.256 ( 0.000 0.774 0.000) 0.774 3.270 ( 0.000 -0.766 -0.000) 0.766 3.373 ( 0.000 1.421 0.000) 1.421 3.379 ( 0.000 1.044 0.000) 1.044 3.388 ( 0.000 -0.134 0.000) 0.134 3.502 ( -0.000 -1.484 0.000) 1.484 3.504 ( 0.000 -3.096 -0.000) 3.096 3.571 ( 0.000 -1.346 0.000) 1.346 3.582 ( -0.000 -0.116 0.000) 0.116 3.611 ( 0.000 -0.981 -0.000) 0.981 3.698 ( 0.000 2.588 0.000) 2.588 3.733 ( 0.000 1.459 0.000) 1.459 3.759 ( 0.000 0.516 0.000) 0.516 3.782 ( 0.000 -0.044 0.000) 0.044 3.798 ( -0.000 -2.555 -0.000) 2.555 3.808 ( 0.000 -0.776 0.000) 0.776 3.857 ( -0.000 1.422 -0.000) 1.422 3.883 ( 0.000 2.007 -0.000) 2.007 3.890 ( -0.000 -1.984 0.000) 1.984 3.956 ( 0.000 1.312 0.000) 1.312 3.982 ( -0.000 -1.798 0.000) 1.798 4.001 ( 0.000 1.883 -0.000) 1.883 4.006 ( 0.000 -1.030 0.000) 1.030 4.039 ( -0.000 1.564 -0.000) 1.564 4.110 ( 0.000 2.019 0.000) 2.019 4.111 ( -0.000 1.437 0.000) 1.437 4.136 ( 0.000 -1.921 0.000) 1.921 4.149 ( -0.000 -0.497 0.000) 0.497 4.458 ( 0.000 1.579 0.000) 1.579 4.463 ( -0.000 0.646 0.000) 0.646 4.570 ( 0.000 -0.827 0.000) 0.827 4.589 ( 0.000 -1.808 -0.000) 1.808 4.845 ( 0.000 0.553 -0.000) 0.553 4.873 ( -0.000 1.143 0.000) 1.143 4.904 ( 0.000 0.744 0.000) 0.744 4.945 ( 0.000 2.997 0.000) 2.997 5.010 ( 0.000 -2.787 -0.000) 2.787 5.051 ( 0.000 -2.224 0.000) 2.224 ======================= Grid point 27 (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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.674 ( 0.000 -0.628 0.000) 0.628 0.674 ( 0.000 0.628 0.000) 0.628 0.842 ( 0.000 -0.211 0.000) 0.211 0.842 ( 0.000 0.211 0.000) 0.211 0.852 ( 0.000 -4.152 0.000) 4.152 0.852 ( 0.000 4.152 0.000) 4.152 0.908 ( 0.000 -7.922 0.000) 7.922 0.908 ( 0.000 7.922 0.000) 7.922 1.056 ( 0.000 -4.615 0.000) 4.615 1.056 ( 0.000 4.615 0.000) 4.615 1.182 ( 0.000 -2.471 0.000) 2.471 1.182 ( 0.000 2.471 0.000) 2.471 1.265 ( 0.000 -0.308 0.000) 0.308 1.265 ( 0.000 0.308 0.000) 0.308 1.357 ( 0.000 -5.302 0.000) 5.302 1.357 ( 0.000 5.302 0.000) 5.302 1.486 ( 0.000 -3.538 0.000) 3.538 1.486 ( 0.000 3.538 0.000) 3.538 1.537 ( 0.000 -0.930 0.000) 0.930 1.537 ( 0.000 0.930 0.000) 0.930 1.601 ( 0.000 -2.153 0.000) 2.153 1.601 ( 0.000 2.153 0.000) 2.153 1.653 ( 0.000 -1.000 0.000) 1.000 1.653 ( 0.000 1.000 0.000) 1.000 1.733 ( 0.000 -1.369 0.000) 1.369 1.733 ( 0.000 1.369 0.000) 1.369 1.753 ( 0.000 -4.939 0.000) 4.939 1.753 ( 0.000 4.939 0.000) 4.939 1.861 ( 0.000 -1.565 0.000) 1.565 1.861 ( 0.000 1.565 0.000) 1.565 1.963 ( 0.000 -4.671 0.000) 4.671 1.963 ( 0.000 4.671 0.000) 4.671 1.980 ( 0.000 -2.442 0.000) 2.442 1.980 ( 0.000 2.442 0.000) 2.442 2.028 ( 0.000 -1.688 0.000) 1.688 2.028 ( 0.000 1.688 0.000) 1.688 2.086 ( 0.000 -0.456 0.000) 0.456 2.086 ( 0.000 0.456 0.000) 0.456 2.177 ( 0.000 -0.058 0.000) 0.058 2.177 ( 0.000 0.058 0.000) 0.058 2.230 ( 0.000 -0.962 0.000) 0.962 2.230 ( 0.000 0.962 0.000) 0.962 2.310 ( 0.000 -1.190 0.000) 1.190 2.310 ( 0.000 1.190 0.000) 1.190 2.321 ( 0.000 -0.019 0.000) 0.019 2.321 ( 0.000 0.019 0.000) 0.019 2.505 ( 0.000 -0.257 0.000) 0.257 2.505 ( 0.000 0.257 0.000) 0.257 2.587 ( 0.000 -0.722 0.000) 0.722 2.587 ( 0.000 0.722 0.000) 0.722 2.719 ( 0.000 -3.726 0.000) 3.726 2.719 ( 0.000 3.726 0.000) 3.726 2.786 ( 0.000 -1.123 0.000) 1.123 2.786 ( 0.000 1.123 0.000) 1.123 2.834 ( 0.000 -3.081 0.000) 3.081 2.834 ( 0.000 3.081 0.000) 3.081 2.889 ( 0.000 -2.412 0.000) 2.412 2.889 ( 0.000 2.412 0.000) 2.412 3.021 ( 0.000 -4.844 0.000) 4.844 3.021 ( 0.000 4.844 0.000) 4.844 3.048 ( 0.000 -1.457 0.000) 1.457 3.048 ( 0.000 1.457 0.000) 1.457 3.111 ( 0.000 -1.921 0.000) 1.921 3.111 ( 0.000 1.921 0.000) 1.921 3.160 ( 0.000 -1.336 0.000) 1.336 3.160 ( 0.000 1.336 0.000) 1.336 3.209 ( 0.000 -1.259 0.000) 1.259 3.209 ( 0.000 1.259 0.000) 1.259 3.225 ( 0.000 -0.539 0.000) 0.539 3.225 ( 0.000 0.539 0.000) 0.539 3.297 ( 0.000 -0.395 0.000) 0.395 3.297 ( 0.000 0.395 0.000) 0.395 3.467 ( 0.000 -0.482 0.000) 0.482 3.467 ( 0.000 0.482 0.000) 0.482 3.504 ( 0.000 -0.145 0.000) 0.145 3.504 ( 0.000 0.145 0.000) 0.145 3.591 ( 0.000 -0.002 0.000) 0.002 3.591 ( 0.000 0.002 0.000) 0.002 3.606 ( 0.000 -2.434 0.000) 2.434 3.606 ( 0.000 2.434 0.000) 2.434 3.681 ( 0.000 -2.104 0.000) 2.104 3.681 ( 0.000 2.104 0.000) 2.104 3.734 ( 0.000 -0.797 0.000) 0.797 3.734 ( 0.000 0.797 0.000) 0.797 3.776 ( 0.000 -1.962 0.000) 1.962 3.776 ( 0.000 1.962 0.000) 1.962 3.816 ( 0.000 -0.036 0.000) 0.036 3.816 ( 0.000 0.036 0.000) 0.036 3.871 ( 0.000 -0.401 0.000) 0.401 3.871 ( 0.000 0.401 0.000) 0.401 3.956 ( 0.000 -0.783 0.000) 0.783 3.956 ( 0.000 0.783 0.000) 0.783 3.976 ( 0.000 -0.607 0.000) 0.607 3.976 ( 0.000 0.607 0.000) 0.607 4.094 ( 0.000 -2.372 0.000) 2.372 4.094 ( 0.000 2.372 0.000) 2.372 4.161 ( 0.000 -0.140 0.000) 0.140 4.161 ( 0.000 0.140 0.000) 0.140 4.564 ( 0.000 -0.875 0.000) 0.875 4.564 ( 0.000 0.875 0.000) 0.875 4.618 ( 0.000 -0.189 0.000) 0.189 4.618 ( 0.000 0.189 0.000) 0.189 4.804 ( 0.000 -0.762 0.000) 0.762 4.804 ( 0.000 0.762 0.000) 0.762 4.879 ( 0.000 -0.288 0.000) 0.288 4.879 ( 0.000 0.288 0.000) 0.288 4.979 ( 0.000 -2.417 0.000) 2.417 4.979 ( 0.000 2.417 0.000) 2.417 ======================= Grid point 29 (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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.712 ( 4.846 -5.124 -2.148) 7.373 0.712 ( 4.846 5.124 -2.148) 7.373 0.811 ( -1.790 -9.698 0.336) 9.867 0.811 ( -1.790 9.698 0.336) 9.867 0.862 ( 0.709 -3.501 0.690) 3.638 0.862 ( 0.709 3.501 0.690) 3.638 0.969 ( 4.947 -3.535 0.818) 6.135 0.969 ( 4.947 3.535 0.818) 6.135 1.085 ( 4.093 -3.870 -1.428) 5.811 1.085 ( 4.093 3.870 -1.428) 5.811 1.170 ( -1.530 -0.623 0.169) 1.661 1.170 ( -1.530 0.623 0.169) 1.661 1.273 ( -2.298 -2.610 3.421) 4.879 1.273 ( -2.298 2.610 3.421) 4.879 1.379 ( 1.042 -0.380 0.728) 1.326 1.379 ( 1.042 0.380 0.728) 1.326 1.448 ( -3.204 -4.603 0.628) 5.643 1.448 ( -3.204 4.603 0.628) 5.643 1.510 ( -0.769 -3.028 -1.461) 3.449 1.510 ( -0.769 3.028 -1.461) 3.449 1.597 ( -0.146 -3.438 -0.661) 3.504 1.597 ( -0.146 3.438 -0.661) 3.504 1.656 ( 1.599 -1.923 0.302) 2.519 1.656 ( 1.599 1.923 0.302) 2.519 1.718 ( -2.576 -2.751 1.058) 3.915 1.718 ( -2.576 2.751 1.058) 3.915 1.792 ( -0.518 -2.401 -0.879) 2.609 1.792 ( -0.518 2.401 -0.879) 2.609 1.861 ( 2.276 -2.217 3.363) 4.626 1.861 ( 2.276 2.217 3.363) 4.626 1.944 ( -0.120 -2.458 -1.910) 3.115 1.944 ( -0.120 2.458 -1.910) 3.115 1.980 ( 0.208 -0.822 -1.266) 1.524 1.980 ( 0.208 0.822 -1.266) 1.524 2.036 ( 2.113 -0.167 -1.889) 2.839 2.036 ( 2.113 0.167 -1.889) 2.839 2.132 ( 1.128 -0.541 1.693) 2.105 2.132 ( 1.128 0.541 1.693) 2.105 2.165 ( -0.343 -1.155 -1.421) 1.863 2.165 ( -0.343 1.155 -1.421) 1.863 2.192 ( -0.994 -0.779 -1.193) 1.737 2.192 ( -0.994 0.779 -1.193) 1.737 2.291 ( -0.924 -0.496 -0.557) 1.187 2.291 ( -0.924 0.496 -0.557) 1.187 2.362 ( 1.879 -0.447 1.459) 2.420 2.362 ( 1.879 0.447 1.459) 2.420 2.509 ( 0.789 -0.330 -0.158) 0.870 2.509 ( 0.789 0.330 -0.158) 0.870 2.585 ( 0.043 -0.852 -0.099) 0.859 2.585 ( 0.043 0.852 -0.099) 0.859 2.749 ( 1.035 -3.933 1.148) 4.226 2.749 ( 1.035 3.933 1.148) 4.226 2.759 ( -0.977 -1.326 -1.415) 2.171 2.759 ( -0.977 1.326 -1.415) 2.171 2.835 ( -0.464 -0.453 1.038) 1.224 2.835 ( -0.464 0.453 1.038) 1.224 2.895 ( 1.072 -1.053 0.624) 1.627 2.895 ( 1.072 1.053 0.624) 1.627 3.007 ( -2.153 -0.229 -2.319) 3.173 3.007 ( -2.153 0.229 -2.319) 3.173 3.041 ( -2.325 -1.599 1.805) 3.350 3.041 ( -2.325 1.599 1.805) 3.350 3.090 ( 1.435 -1.697 -1.474) 2.667 3.090 ( 1.435 1.697 -1.474) 2.667 3.165 ( -1.940 -2.996 1.395) 3.833 3.165 ( -1.940 2.996 1.395) 3.833 3.205 ( -0.663 -2.044 0.594) 2.229 3.205 ( -0.663 2.044 0.594) 2.229 3.226 ( -0.398 -1.131 -0.715) 1.395 3.226 ( -0.398 1.131 -0.715) 1.395 3.285 ( -1.022 -1.110 -0.188) 1.520 3.285 ( -1.022 1.110 -0.188) 1.520 3.423 ( -2.856 -1.168 -0.921) 3.220 3.423 ( -2.856 1.168 -0.921) 3.220 3.512 ( -1.191 -3.412 1.569) 3.940 3.512 ( -1.191 3.412 1.569) 3.940 3.544 ( -2.254 -1.803 -1.141) 3.103 3.544 ( -2.254 1.803 -1.141) 3.103 3.581 ( -1.517 -2.045 -0.535) 2.602 3.581 ( -1.517 2.045 -0.535) 2.602 3.699 ( 0.981 -0.774 -0.146) 1.258 3.699 ( 0.981 0.774 -0.146) 1.258 3.757 ( 1.200 -2.464 2.325) 3.594 3.757 ( 1.200 2.464 2.325) 3.594 3.793 ( 0.691 -1.596 -1.902) 2.577 3.793 ( 0.691 1.596 -1.902) 2.577 3.854 ( 0.585 -0.740 3.416) 3.544 3.854 ( 0.585 0.740 3.416) 3.544 3.872 ( 2.667 -0.818 -0.017) 2.790 3.872 ( 2.667 0.818 -0.017) 2.790 3.945 ( -0.328 -0.422 -0.403) 0.670 3.945 ( -0.328 0.422 -0.403) 0.670 4.009 ( 2.655 -1.710 -0.321) 3.175 4.009 ( 2.655 1.710 -0.321) 3.175 4.088 ( 0.705 -2.185 -1.658) 2.832 4.088 ( 0.705 2.185 -1.658) 2.832 4.159 ( -0.503 -0.534 0.399) 0.835 4.159 ( -0.503 0.534 0.399) 0.835 4.565 ( -0.127 -0.604 -0.022) 0.618 4.565 ( -0.127 0.604 -0.022) 0.618 4.576 ( -3.608 -0.419 -0.562) 3.676 4.576 ( -3.608 0.419 -0.562) 3.676 4.825 ( 1.618 -0.821 0.251) 1.832 4.825 ( 1.618 0.821 0.251) 1.832 4.897 ( 1.777 -1.716 0.415) 2.505 4.897 ( 1.777 1.716 0.415) 2.505 4.985 ( 0.882 -2.499 -0.433) 2.685 4.985 ( 0.882 2.499 -0.433) 2.685 ======================= Grid point 31 (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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.728 ( -0.934 -5.201 -0.204) 5.289 0.728 ( -0.935 5.201 -0.204) 5.289 0.857 ( 4.502 -9.304 0.187) 10.337 0.857 ( 4.502 9.304 0.187) 10.337 0.895 ( 2.077 -5.512 2.970) 6.597 0.895 ( 2.077 5.512 2.970) 6.597 1.032 ( 0.893 -3.587 0.152) 3.700 1.032 ( 0.893 3.587 0.152) 3.700 1.112 ( 1.287 -2.565 -3.285) 4.362 1.112 ( 1.287 2.565 -3.285) 4.362 1.181 ( 4.022 -3.948 -2.210) 6.054 1.181 ( 4.022 3.948 -2.210) 6.054 1.277 ( -0.659 -2.348 2.860) 3.758 1.277 ( -0.658 2.348 2.860) 3.758 1.348 ( -3.607 -2.885 -0.903) 4.706 1.348 ( -3.607 2.885 -0.903) 4.706 1.415 ( -2.837 -1.450 0.104) 3.188 1.415 ( -2.837 1.450 0.104) 3.188 1.507 ( 1.934 -3.496 3.959) 5.625 1.507 ( 1.934 3.496 3.959) 5.625 1.599 ( -1.569 -1.371 -1.817) 2.765 1.599 ( -1.569 1.371 -1.817) 2.765 1.663 ( 0.069 -2.328 0.932) 2.509 1.663 ( 0.069 2.328 0.932) 2.509 1.715 ( 0.318 -3.077 3.266) 4.499 1.715 ( 0.318 3.077 3.266) 4.499 1.798 ( 1.829 -1.408 -0.010) 2.308 1.798 ( 1.829 1.408 -0.010) 2.308 1.880 ( -1.347 -2.893 -4.129) 5.218 1.880 ( -1.347 2.893 -4.129) 5.218 1.942 ( -0.748 -0.585 1.017) 1.392 1.942 ( -0.748 0.585 1.017) 1.392 1.977 ( 0.452 -0.287 -2.287) 2.348 1.977 ( 0.452 0.287 -2.287) 2.348 2.028 ( 1.942 -1.342 -0.230) 2.372 2.028 ( 1.942 1.342 -0.230) 2.372 2.114 ( -0.761 -0.318 -1.337) 1.571 2.114 ( -0.761 0.318 -1.337) 1.571 2.185 ( 0.570 -0.243 2.212) 2.297 2.185 ( 0.570 0.243 2.212) 2.297 2.211 ( 1.643 -0.735 0.239) 1.816 2.211 ( 1.643 0.735 0.239) 1.816 2.278 ( 0.507 -0.788 0.002) 0.937 2.278 ( 0.507 0.788 0.002) 0.937 2.387 ( 0.393 -0.805 -1.224) 1.517 2.387 ( 0.393 0.805 -1.224) 1.517 2.528 ( 0.747 -0.559 0.908) 1.302 2.528 ( 0.747 0.559 0.908) 1.302 2.591 ( 0.699 -0.780 0.008) 1.047 2.591 ( 0.699 0.780 0.008) 1.047 2.711 ( -1.351 -0.502 -0.866) 1.681 2.711 ( -1.351 0.502 -0.866) 1.681 2.794 ( 0.824 -1.009 1.879) 2.287 2.794 ( 0.824 1.009 1.879) 2.287 2.838 ( -0.460 -1.628 0.568) 1.785 2.838 ( -0.460 1.628 0.568) 1.785 2.927 ( 1.426 -1.830 0.357) 2.347 2.927 ( 1.426 1.830 0.357) 2.347 2.945 ( -1.819 -1.345 -1.660) 2.806 2.945 ( -1.819 1.345 -1.660) 2.806 3.005 ( -1.950 -1.901 0.357) 2.747 3.005 ( -1.950 1.901 0.357) 2.747 3.072 ( -3.168 -1.562 -1.739) 3.937 3.072 ( -3.168 1.562 -1.739) 3.937 3.140 ( -0.844 -2.854 -0.341) 2.995 3.140 ( -0.844 2.854 -0.341) 2.995 3.184 ( -0.739 -0.595 -0.832) 1.262 3.184 ( -0.739 0.595 -0.832) 1.262 3.217 ( -0.251 -0.113 0.394) 0.481 3.217 ( -0.251 0.113 0.394) 0.481 3.268 ( -0.541 -1.661 -0.024) 1.747 3.268 ( -0.541 1.661 -0.024) 1.747 3.380 ( -1.726 -0.361 0.786) 1.930 3.380 ( -1.726 0.361 0.786) 1.930 3.483 ( -2.821 -3.416 -1.911) 4.825 3.483 ( -2.821 3.416 -1.911) 4.825 3.517 ( 0.214 -2.960 0.912) 3.105 3.517 ( 0.214 2.960 0.912) 3.105 3.578 ( 0.021 -2.365 1.576) 2.842 3.578 ( 0.021 2.365 1.576) 2.842 3.710 ( 0.369 -0.510 0.860) 1.066 3.710 ( 0.369 0.510 0.860) 1.066 3.783 ( 0.320 -1.557 -0.362) 1.631 3.783 ( 0.320 1.557 -0.362) 1.631 3.795 ( 0.130 -1.136 -0.073) 1.145 3.795 ( 0.130 1.136 -0.073) 1.145 3.855 ( 0.137 -0.599 0.813) 1.019 3.855 ( 0.137 0.599 0.813) 1.019 3.932 ( -0.004 -1.255 0.646) 1.412 3.932 ( -0.004 1.255 0.646) 1.412 3.966 ( 2.293 -0.362 1.250) 2.637 3.966 ( 2.293 0.362 1.250) 2.637 4.029 ( 1.579 -1.270 -2.004) 2.850 4.029 ( 1.579 1.270 -2.004) 2.850 4.099 ( 1.722 -1.603 -0.399) 2.386 4.099 ( 1.722 1.603 -0.399) 2.386 4.152 ( -0.630 -1.108 -0.009) 1.275 4.152 ( -0.630 1.108 -0.009) 1.275 4.503 ( -3.100 -0.514 -0.698) 3.219 4.503 ( -3.100 0.514 -0.698) 3.219 4.567 ( 0.026 -0.667 0.004) 0.668 4.567 ( 0.026 0.667 0.004) 0.668 4.851 ( 0.926 -1.036 0.444) 1.459 4.851 ( 0.926 1.036 0.444) 1.459 4.935 ( 1.760 -2.799 0.291) 3.319 4.935 ( 1.760 2.799 0.291) 3.319 4.997 ( 0.884 -2.665 -0.377) 2.833 4.997 ( 0.884 2.665 -0.377) 2.833 ======================= Grid point 33 (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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.716 ( 0.000 -1.899 0.000) 1.899 0.716 ( 0.000 1.899 -0.000) 1.899 0.887 ( 0.000 -1.358 0.000) 1.358 0.887 ( 0.000 1.358 0.000) 1.358 0.975 ( 0.000 -2.925 0.000) 2.925 0.975 ( 0.000 2.925 0.000) 2.925 1.021 ( 0.000 -3.065 0.000) 3.065 1.021 ( 0.000 3.065 0.000) 3.065 1.100 ( 0.000 -0.741 0.000) 0.741 1.100 ( 0.000 0.741 0.000) 0.741 1.208 ( 0.000 -1.108 0.000) 1.108 1.208 ( -0.000 1.108 0.000) 1.108 1.270 ( 0.000 -6.599 -0.000) 6.599 1.270 ( 0.000 6.600 0.000) 6.600 1.304 ( 0.000 -1.852 0.000) 1.852 1.304 ( 0.000 1.852 0.000) 1.852 1.401 ( 0.000 -0.685 0.000) 0.685 1.401 ( 0.000 0.685 -0.000) 0.685 1.540 ( 0.000 -1.442 0.000) 1.442 1.540 ( 0.000 1.442 -0.000) 1.442 1.620 ( 0.000 -2.652 0.000) 2.652 1.620 ( 0.000 2.652 0.000) 2.652 1.661 ( 0.000 -4.292 0.000) 4.292 1.661 ( 0.000 4.292 0.000) 4.292 1.734 ( 0.000 -2.213 -0.000) 2.213 1.734 ( 0.000 2.213 -0.000) 2.213 1.793 ( 0.000 -0.508 0.000) 0.508 1.793 ( 0.000 0.508 0.000) 0.508 1.836 ( 0.000 -2.435 0.000) 2.435 1.836 ( -0.000 2.435 0.000) 2.435 1.931 ( 0.000 -0.946 0.000) 0.946 1.931 ( -0.000 0.946 0.000) 0.946 1.974 ( 0.000 -2.181 -0.000) 2.181 1.974 ( 0.000 2.181 0.000) 2.181 2.060 ( 0.000 -1.982 0.000) 1.982 2.060 ( 0.000 1.982 0.000) 1.982 2.099 ( 0.000 -0.962 0.000) 0.962 2.099 ( 0.000 0.962 0.000) 0.962 2.207 ( 0.000 -1.817 0.000) 1.817 2.207 ( 0.000 1.817 -0.000) 1.817 2.217 ( 0.000 -0.407 0.000) 0.407 2.217 ( 0.000 0.407 0.000) 0.407 2.301 ( 0.000 -0.075 0.000) 0.075 2.301 ( 0.000 0.075 -0.000) 0.075 2.369 ( 0.000 -0.499 -0.000) 0.499 2.369 ( 0.000 0.499 -0.000) 0.499 2.541 ( 0.000 -0.497 0.000) 0.497 2.541 ( 0.000 0.497 0.000) 0.497 2.601 ( 0.000 -0.782 0.000) 0.782 2.601 ( 0.000 0.782 0.000) 0.782 2.695 ( 0.000 -0.263 0.000) 0.263 2.695 ( 0.000 0.263 0.000) 0.263 2.810 ( 0.000 -0.683 -0.000) 0.683 2.810 ( 0.000 0.683 -0.000) 0.683 2.837 ( 0.000 -2.442 0.000) 2.442 2.837 ( 0.000 2.442 0.000) 2.442 2.915 ( 0.000 -1.408 0.000) 1.408 2.915 ( 0.000 1.408 0.000) 1.408 2.945 ( 0.000 -1.468 -0.000) 1.468 2.945 ( 0.000 1.468 -0.000) 1.468 2.999 ( 0.000 -2.799 0.000) 2.799 2.999 ( 0.000 2.799 0.000) 2.799 3.020 ( -0.000 -3.842 -0.000) 3.842 3.020 ( -0.000 3.842 -0.000) 3.842 3.117 ( 0.000 -0.673 -0.000) 0.673 3.117 ( 0.000 0.673 0.000) 0.673 3.182 ( 0.000 -2.624 0.000) 2.624 3.182 ( 0.000 2.624 0.000) 2.624 3.218 ( -0.000 -0.715 0.000) 0.715 3.218 ( 0.000 0.715 0.000) 0.715 3.261 ( 0.000 -0.054 0.000) 0.054 3.261 ( 0.000 0.054 0.000) 0.054 3.380 ( 0.000 -1.288 -0.000) 1.288 3.380 ( 0.000 1.288 -0.000) 1.288 3.436 ( 0.000 -2.993 -0.000) 2.993 3.436 ( 0.000 2.993 0.000) 2.993 3.525 ( 0.000 -3.173 0.000) 3.173 3.525 ( 0.000 3.173 0.000) 3.173 3.590 ( 0.000 -0.856 0.000) 0.856 3.590 ( 0.000 0.856 0.000) 0.856 3.729 ( 0.000 -0.890 0.000) 0.890 3.729 ( 0.000 0.890 0.000) 0.890 3.777 ( 0.000 -1.010 0.000) 1.010 3.777 ( 0.000 1.010 0.000) 1.010 3.787 ( 0.000 -0.810 -0.000) 0.810 3.787 ( 0.000 0.810 -0.000) 0.810 3.871 ( 0.000 -0.119 -0.000) 0.119 3.871 ( 0.000 0.119 0.000) 0.119 3.932 ( 0.000 -2.997 0.000) 2.997 3.932 ( 0.000 2.997 -0.000) 2.997 3.983 ( 0.000 -1.379 0.000) 1.379 3.983 ( 0.000 1.379 0.000) 1.379 4.038 ( 0.000 -1.643 0.000) 1.643 4.038 ( 0.000 1.643 0.000) 1.643 4.123 ( 0.000 -0.257 0.000) 0.257 4.123 ( 0.000 0.257 0.000) 0.257 4.137 ( 0.000 -0.691 0.000) 0.691 4.137 ( -0.000 0.691 -0.000) 0.691 4.471 ( 0.000 -0.053 -0.000) 0.053 4.471 ( 0.000 0.053 0.000) 0.053 4.567 ( 0.000 -0.482 -0.000) 0.482 4.567 ( 0.000 0.482 0.000) 0.482 4.862 ( 0.000 -1.122 -0.000) 1.122 4.862 ( 0.000 1.122 0.000) 1.122 4.953 ( 0.000 -3.148 0.000) 3.148 4.953 ( 0.000 3.148 0.000) 3.148 5.003 ( 0.000 -2.772 0.000) 2.772 5.003 ( 0.000 2.772 -0.000) 2.772 ======================= Grid point 63 (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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.291 ( -13.146 0.000 13.644) 18.947 0.367 ( 1.867 0.000 17.045) 17.147 0.556 ( 9.478 0.000 -10.948) 14.480 0.565 ( 10.243 0.000 23.363) 25.509 0.709 ( -1.924 0.000 -13.435) 13.572 0.951 ( -10.512 0.000 -10.807) 15.076 1.048 ( -4.038 0.000 1.513) 4.312 1.106 ( 2.173 0.000 4.899) 5.359 1.137 ( 4.410 0.000 -4.097) 6.019 1.200 ( -2.833 0.000 -4.257) 5.113 1.234 ( 2.883 0.000 0.336) 2.902 1.256 ( -0.844 0.000 -1.818) 2.004 1.318 ( -3.879 0.000 1.321) 4.098 1.336 ( 1.044 0.000 -1.323) 1.685 1.412 ( 2.595 0.000 5.207) 5.817 1.442 ( -1.241 0.000 0.697) 1.423 1.490 ( 5.429 0.000 1.607) 5.662 1.504 ( -3.610 0.000 -0.167) 3.614 1.615 ( -3.390 0.000 4.014) 5.254 1.642 ( 1.604 0.000 0.510) 1.683 1.669 ( -1.350 0.000 -0.537) 1.453 1.688 ( 1.715 0.000 -0.961) 1.966 1.702 ( -3.363 0.000 -1.738) 3.786 1.708 ( 4.210 0.000 -2.202) 4.751 1.784 ( 0.167 0.000 0.517) 0.543 1.800 ( -1.147 0.000 1.747) 2.090 1.852 ( -1.504 0.000 -2.857) 3.228 1.881 ( -1.462 0.000 1.806) 2.324 1.886 ( 0.970 0.000 -1.059) 1.436 1.899 ( 2.216 0.000 -1.458) 2.652 1.911 ( 2.100 0.000 -1.168) 2.403 1.925 ( -3.270 0.000 -1.850) 3.757 2.015 ( 0.629 0.000 0.644) 0.900 2.019 ( -1.089 0.000 0.172) 1.103 2.077 ( 2.611 0.000 -1.073) 2.823 2.097 ( -1.847 0.000 -2.335) 2.977 2.137 ( 0.197 0.000 2.053) 2.063 2.145 ( 1.111 0.000 0.719) 1.323 2.185 ( 1.137 0.000 3.905) 4.068 2.215 ( -0.352 0.000 0.771) 0.848 2.231 ( 1.918 0.000 -1.820) 2.644 2.254 ( -0.593 0.000 -1.722) 1.821 2.281 ( 1.028 0.000 0.530) 1.156 2.309 ( -0.194 0.000 -0.989) 1.008 2.351 ( -4.022 0.000 0.615) 4.069 2.354 ( -0.173 0.000 1.113) 1.127 2.459 ( -0.317 0.000 0.407) 0.515 2.459 ( 1.704 0.000 0.330) 1.736 2.574 ( -0.120 0.000 -0.182) 0.218 2.590 ( -0.530 0.000 -0.793) 0.954 2.594 ( 4.121 0.000 -0.048) 4.122 2.618 ( -2.002 0.000 -1.533) 2.522 2.697 ( 0.603 0.000 3.863) 3.910 2.747 ( -2.177 0.000 0.189) 2.185 2.751 ( 0.853 0.000 3.284) 3.393 2.825 ( 0.283 0.000 -1.682) 1.706 2.832 ( -4.638 0.000 -3.383) 5.740 2.841 ( 3.221 0.000 -3.618) 4.844 2.957 ( 3.482 0.000 -0.448) 3.511 2.961 ( -3.248 0.000 -0.437) 3.278 3.054 ( 1.625 0.000 2.782) 3.222 3.056 ( -2.302 0.000 4.551) 5.101 3.084 ( 0.621 0.000 2.533) 2.608 3.134 ( 0.530 0.000 -1.164) 1.278 3.134 ( 1.544 0.000 2.098) 2.605 3.168 ( 3.070 0.000 0.763) 3.163 3.195 ( -1.892 0.000 1.763) 2.586 3.199 ( 2.303 0.000 -4.999) 5.504 3.203 ( -1.130 0.000 -3.638) 3.809 3.221 ( -4.489 0.000 -2.665) 5.220 3.244 ( -0.326 0.000 -1.430) 1.466 3.258 ( -0.275 0.000 -2.108) 2.126 3.441 ( -3.830 0.000 2.983) 4.854 3.500 ( 5.036 0.000 -2.751) 5.738 3.508 ( -0.276 0.000 0.422) 0.504 3.531 ( -1.826 0.000 -1.443) 2.327 3.574 ( -2.792 0.000 1.409) 3.128 3.607 ( 2.707 0.000 -0.823) 2.829 3.615 ( 2.864 0.000 1.849) 3.409 3.654 ( -1.708 0.000 -0.200) 1.719 3.675 ( -1.877 0.000 1.367) 2.322 3.688 ( 1.091 0.000 0.625) 1.257 3.768 ( 0.751 0.000 2.513) 2.622 3.783 ( -0.573 0.000 -0.122) 0.586 3.798 ( 0.016 0.000 1.572) 1.572 3.846 ( 0.071 0.000 1.324) 1.326 3.847 ( -0.478 0.000 0.661) 0.816 3.864 ( 0.154 0.000 -0.199) 0.252 3.873 ( 2.886 0.000 -0.215) 2.894 3.889 ( -1.959 0.000 -3.802) 4.277 3.896 ( -0.842 0.000 3.347) 3.452 3.958 ( -0.353 0.000 -2.355) 2.381 3.990 ( 0.264 0.000 -0.554) 0.614 3.991 ( 0.579 0.000 -0.252) 0.632 3.997 ( 0.896 0.000 0.614) 1.086 4.013 ( -0.099 0.000 -0.585) 0.594 4.089 ( 0.566 0.000 4.737) 4.770 4.192 ( -0.589 0.000 -4.161) 4.203 4.466 ( -0.852 0.000 1.339) 1.587 4.503 ( 2.613 0.000 -1.999) 3.289 4.595 ( 4.224 0.000 1.167) 4.382 4.631 ( -1.408 0.000 -1.987) 2.435 4.796 ( -0.654 0.000 2.028) 2.131 4.830 ( 0.664 0.000 -1.292) 1.453 4.862 ( -3.876 0.000 0.037) 3.876 4.871 ( 1.673 0.000 -0.305) 1.700 4.957 ( -3.376 0.000 3.668) 4.985 5.030 ( 0.586 0.000 -2.945) 3.003 ======================= Grid point 64 (18/40) ======================= q-point: ( 0.17 0.00 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.383 ( 6.882 0.000 9.382) 11.635 0.557 ( -2.646 0.000 -16.932) 17.137 0.570 ( 5.354 0.000 -12.551) 13.645 0.632 ( 7.131 0.000 13.363) 15.147 0.753 ( 12.194 0.000 -6.923) 14.022 0.983 ( 0.383 0.000 11.153) 11.160 1.006 ( 6.420 0.000 4.889) 8.070 1.103 ( -2.054 0.000 -2.602) 3.315 1.145 ( -4.302 0.000 0.444) 4.325 1.191 ( 0.152 0.000 -5.849) 5.851 1.203 ( 3.169 0.000 3.175) 4.486 1.261 ( -1.757 0.000 0.562) 1.845 1.307 ( 1.626 0.000 3.141) 3.537 1.348 ( 3.257 0.000 -2.006) 3.825 1.387 ( -6.146 0.000 2.010) 6.466 1.466 ( 1.874 0.000 0.721) 2.008 1.494 ( 0.309 0.000 -2.385) 2.405 1.557 ( -2.194 0.000 -0.441) 2.238 1.583 ( -1.216 0.000 1.527) 1.952 1.618 ( -3.389 0.000 1.220) 3.602 1.622 ( -2.061 0.000 -1.114) 2.343 1.649 ( -1.779 0.000 -0.839) 1.967 1.729 ( 4.543 0.000 -1.121) 4.679 1.754 ( -2.305 0.000 0.727) 2.417 1.775 ( -1.576 0.000 1.374) 2.091 1.802 ( 3.607 0.000 -5.136) 6.276 1.825 ( -0.911 0.000 2.839) 2.982 1.856 ( 0.460 0.000 2.739) 2.778 1.879 ( 0.489 0.000 1.555) 1.630 1.916 ( 1.678 0.000 1.012) 1.959 1.944 ( 4.028 0.000 -2.921) 4.976 1.980 ( 0.978 0.000 -2.952) 3.110 2.010 ( -0.505 0.000 -0.575) 0.765 2.034 ( 2.654 0.000 4.938) 5.606 2.060 ( 0.623 0.000 -1.833) 1.936 2.104 ( -2.692 0.000 0.240) 2.703 2.119 ( 1.504 0.000 0.339) 1.542 2.132 ( -1.831 0.000 -1.683) 2.487 2.186 ( -1.721 0.000 -0.991) 1.986 2.208 ( 0.144 0.000 -0.919) 0.930 2.237 ( -0.989 0.000 -2.171) 2.386 2.257 ( 1.083 0.000 1.412) 1.779 2.278 ( -1.764 0.000 2.327) 2.920 2.279 ( -0.494 0.000 -2.369) 2.420 2.343 ( 0.227 0.000 2.407) 2.418 2.396 ( 1.440 0.000 1.402) 2.009 2.453 ( -0.477 0.000 -1.157) 1.251 2.487 ( 1.268 0.000 -0.839) 1.521 2.536 ( -1.780 0.000 -1.267) 2.185 2.581 ( -0.141 0.000 -0.049) 0.149 2.607 ( 1.243 0.000 -0.270) 1.271 2.643 ( 0.842 0.000 -1.849) 2.032 2.720 ( 1.027 0.000 -0.183) 1.043 2.748 ( -2.262 0.000 -1.805) 2.894 2.748 ( -1.145 0.000 4.538) 4.681 2.779 ( 0.589 0.000 1.328) 1.453 2.854 ( 2.476 0.000 -3.298) 4.124 2.863 ( 2.420 0.000 3.519) 4.271 2.888 ( -4.088 0.000 -1.272) 4.282 2.991 ( 0.825 0.000 0.037) 0.826 3.004 ( -5.204 0.000 2.503) 5.775 3.032 ( -4.337 0.000 -3.083) 5.321 3.090 ( -4.070 0.000 2.372) 4.711 3.119 ( -1.552 0.000 0.638) 1.678 3.137 ( 0.272 0.000 -4.549) 4.557 3.158 ( 0.066 0.000 -0.870) 0.873 3.180 ( 1.676 0.000 -1.479) 2.235 3.195 ( 0.048 0.000 0.765) 0.767 3.226 ( 0.585 0.000 -1.952) 2.038 3.227 ( 0.297 0.000 4.678) 4.687 3.252 ( 2.630 0.000 2.382) 3.549 3.266 ( 2.331 0.000 1.373) 2.706 3.401 ( -2.151 0.000 0.160) 2.157 3.453 ( -4.607 0.000 -0.210) 4.612 3.508 ( -1.222 0.000 1.965) 2.314 3.522 ( -3.895 0.000 0.080) 3.895 3.556 ( 2.081 0.000 -1.152) 2.378 3.604 ( -0.756 0.000 -2.576) 2.685 3.618 ( -0.898 0.000 -0.976) 1.326 3.640 ( -0.481 0.000 2.756) 2.798 3.707 ( -0.353 0.000 -1.379) 1.423 3.713 ( 3.822 0.000 -0.117) 3.823 3.744 ( -5.757 0.000 -0.839) 5.818 3.772 ( 1.670 0.000 2.561) 3.057 3.785 ( -1.436 0.000 -2.954) 3.284 3.829 ( -1.360 0.000 -1.360) 1.923 3.838 ( -1.228 0.000 3.341) 3.560 3.882 ( 2.514 0.000 -0.286) 2.530 3.905 ( 1.765 0.000 0.517) 1.839 3.915 ( 2.708 0.000 -2.411) 3.626 3.941 ( 0.724 0.000 2.310) 2.421 3.943 ( 0.973 0.000 0.674) 1.184 3.979 ( 0.356 0.000 -2.198) 2.227 3.991 ( -0.054 0.000 -0.292) 0.297 4.021 ( 1.532 0.000 0.929) 1.792 4.028 ( 2.221 0.000 -0.372) 2.251 4.139 ( 0.323 0.000 -3.860) 3.874 4.165 ( 1.944 0.000 3.636) 4.124 4.441 ( -2.680 0.000 0.243) 2.691 4.483 ( -1.103 0.000 -1.836) 2.141 4.598 ( 0.934 0.000 -2.677) 2.836 4.643 ( 0.048 0.000 1.453) 1.454 4.814 ( 0.916 0.000 0.783) 1.205 4.832 ( -0.352 0.000 1.220) 1.270 4.836 ( 1.220 0.000 -1.039) 1.602 4.889 ( 0.765 0.000 -0.112) 0.773 5.013 ( 2.641 0.000 3.299) 4.225 5.049 ( 3.531 0.000 -0.837) 3.629 ======================= Grid point 66 (19/40) ======================= q-point: ( 0.33 0.00 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.438 ( 10.105 0.000 -7.670) 12.686 0.541 ( 8.190 0.000 -1.892) 8.406 0.692 ( 11.371 0.000 2.105) 11.564 0.853 ( 4.143 0.000 3.433) 5.381 0.930 ( -5.444 0.000 1.369) 5.614 0.948 ( 11.541 0.000 -0.153) 11.542 1.013 ( -9.093 0.000 1.844) 9.279 1.106 ( 3.112 0.000 -0.739) 3.198 1.140 ( 0.283 0.000 -2.267) 2.284 1.153 ( 0.549 0.000 -2.589) 2.647 1.205 ( 0.081 0.000 -0.388) 0.396 1.266 ( -0.212 0.000 -4.995) 5.000 1.328 ( -2.639 0.000 2.485) 3.625 1.359 ( -1.762 0.000 -5.307) 5.592 1.406 ( 3.182 0.000 2.599) 4.108 1.452 ( -1.164 0.000 0.793) 1.408 1.468 ( -1.711 0.000 -2.663) 3.166 1.485 ( 1.362 0.000 -2.563) 2.903 1.555 ( -6.782 0.000 1.252) 6.897 1.557 ( -1.476 0.000 1.884) 2.393 1.633 ( 0.337 0.000 3.591) 3.607 1.666 ( 1.668 0.000 3.210) 3.617 1.741 ( 2.311 0.000 0.257) 2.325 1.780 ( 0.578 0.000 0.546) 0.795 1.793 ( 2.855 0.000 0.780) 2.959 1.821 ( 0.059 0.000 -0.954) 0.956 1.826 ( 0.053 0.000 -1.640) 1.641 1.881 ( -3.474 0.000 0.862) 3.579 1.885 ( -1.469 0.000 3.151) 3.477 1.950 ( 0.471 0.000 -2.470) 2.514 1.966 ( 1.068 0.000 -1.237) 1.634 1.976 ( 2.862 0.000 -0.085) 2.863 2.004 ( 3.224 0.000 0.348) 3.243 2.059 ( 1.430 0.000 -2.667) 3.026 2.075 ( -1.896 0.000 1.787) 2.605 2.109 ( 1.064 0.000 -0.934) 1.416 2.133 ( 0.552 0.000 2.429) 2.491 2.141 ( 0.679 0.000 -1.373) 1.532 2.159 ( -0.693 0.000 0.752) 1.022 2.182 ( -0.171 0.000 -1.816) 1.824 2.199 ( -0.377 0.000 0.512) 0.636 2.258 ( -1.156 0.000 1.451) 1.855 2.266 ( -0.452 0.000 1.046) 1.139 2.286 ( -1.084 0.000 1.401) 1.771 2.380 ( 0.930 0.000 -0.503) 1.057 2.383 ( -1.246 0.000 -1.647) 2.065 2.415 ( -1.179 0.000 0.293) 1.214 2.477 ( -0.953 0.000 0.201) 0.974 2.536 ( 1.861 0.000 0.225) 1.875 2.578 ( -0.470 0.000 0.429) 0.637 2.628 ( 1.358 0.000 -1.169) 1.792 2.638 ( 1.182 0.000 0.560) 1.308 2.710 ( -1.052 0.000 -0.963) 1.426 2.738 ( -3.451 0.000 1.570) 3.791 2.754 ( 1.057 0.000 0.108) 1.063 2.794 ( -0.006 0.000 -0.032) 0.033 2.814 ( -1.479 0.000 -1.159) 1.879 2.862 ( 1.623 0.000 -1.852) 2.463 2.913 ( -2.581 0.000 0.894) 2.732 2.947 ( -1.710 0.000 -0.454) 1.769 2.974 ( -0.594 0.000 3.567) 3.616 3.007 ( -0.874 0.000 3.429) 3.538 3.062 ( -4.685 0.000 -1.069) 4.805 3.066 ( -4.051 0.000 5.684) 6.980 3.116 ( 2.858 0.000 -2.209) 3.613 3.149 ( 1.101 0.000 -2.240) 2.497 3.186 ( 0.592 0.000 -2.742) 2.805 3.198 ( 0.269 0.000 0.188) 0.328 3.234 ( 1.481 0.000 0.227) 1.499 3.241 ( -0.160 0.000 0.494) 0.519 3.307 ( -2.567 0.000 2.701) 3.726 3.308 ( 1.407 0.000 1.261) 1.889 3.385 ( -3.203 0.000 1.164) 3.408 3.395 ( 2.077 0.000 -2.243) 3.057 3.444 ( -4.162 0.000 -0.555) 4.199 3.504 ( -0.517 0.000 -0.871) 1.013 3.563 ( 0.099 0.000 -1.679) 1.682 3.583 ( -3.997 0.000 -5.417) 6.732 3.587 ( 1.043 0.000 -1.201) 1.591 3.632 ( 0.929 0.000 2.130) 2.324 3.650 ( -2.256 0.000 2.077) 3.067 3.698 ( 1.177 0.000 -0.605) 1.324 3.760 ( -0.661 0.000 0.553) 0.862 3.781 ( 1.584 0.000 2.164) 2.681 3.806 ( 0.151 0.000 0.161) 0.221 3.810 ( -0.475 0.000 0.848) 0.972 3.855 ( -0.727 0.000 2.839) 2.930 3.893 ( 0.576 0.000 -2.541) 2.606 3.894 ( 1.329 0.000 -2.008) 2.408 3.927 ( 0.467 0.000 -1.661) 1.726 3.958 ( 0.271 0.000 0.529) 0.594 3.974 ( 0.941 0.000 -1.019) 1.387 3.992 ( 2.776 0.000 -1.138) 3.000 3.995 ( -0.245 0.000 1.379) 1.400 4.057 ( 0.753 0.000 1.276) 1.481 4.060 ( 1.358 0.000 -0.028) 1.359 4.135 ( 1.898 0.000 -0.873) 2.089 4.211 ( 0.755 0.000 0.527) 0.921 4.409 ( -1.580 0.000 1.169) 1.966 4.449 ( -0.826 0.000 -1.040) 1.328 4.608 ( 2.893 0.000 -1.990) 3.511 4.648 ( -1.503 0.000 1.902) 2.424 4.837 ( 1.173 0.000 -0.353) 1.225 4.841 ( 0.070 0.000 -0.213) 0.224 4.845 ( 0.462 0.000 0.925) 1.034 4.903 ( 1.326 0.000 -1.158) 1.760 5.076 ( 1.434 0.000 1.593) 2.143 5.092 ( 1.461 0.000 0.006) 1.461 ======================= Grid point 67 (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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.655 ( 1.473 0.000 1.685) 2.238 0.665 ( 13.856 0.000 3.148) 14.209 0.779 ( -7.599 0.000 -4.251) 8.708 0.794 ( -3.735 0.000 -2.630) 4.568 0.888 ( 3.540 0.000 3.592) 5.043 0.924 ( -4.268 0.000 2.714) 5.058 1.035 ( -3.427 0.000 -1.304) 3.667 1.106 ( 2.356 0.000 -5.365) 5.860 1.163 ( 1.546 0.000 -1.189) 1.951 1.168 ( -2.080 0.000 -3.359) 3.951 1.193 ( 4.004 0.000 6.037) 7.244 1.235 ( -1.986 0.000 -0.698) 2.105 1.268 ( 0.420 0.000 -5.811) 5.826 1.293 ( -0.985 0.000 -2.752) 2.923 1.402 ( -0.752 0.000 -0.509) 0.908 1.410 ( -1.383 0.000 -1.631) 2.138 1.444 ( -4.473 0.000 2.445) 5.098 1.509 ( 1.188 0.000 4.683) 4.831 1.538 ( 2.983 0.000 -5.429) 6.195 1.549 ( 1.457 0.000 1.470) 2.070 1.711 ( 0.282 0.000 1.307) 1.337 1.720 ( 3.263 0.000 2.444) 4.077 1.761 ( -1.656 0.000 4.310) 4.618 1.774 ( -2.080 0.000 -0.967) 2.294 1.776 ( -1.294 0.000 -1.702) 2.138 1.796 ( -3.326 0.000 1.762) 3.764 1.848 ( 3.612 0.000 -0.950) 3.735 1.851 ( 1.336 0.000 0.759) 1.536 1.859 ( -1.715 0.000 -0.561) 1.804 1.926 ( 1.251 0.000 -6.262) 6.385 2.003 ( 1.467 0.000 1.319) 1.972 2.006 ( -1.728 0.000 1.372) 2.206 2.041 ( -1.922 0.000 0.520) 1.991 2.052 ( 0.951 0.000 0.048) 0.952 2.061 ( -0.055 0.000 1.020) 1.021 2.081 ( -1.065 0.000 -2.378) 2.606 2.127 ( -1.057 0.000 -1.110) 1.533 2.141 ( 2.577 0.000 -2.587) 3.652 2.171 ( -2.598 0.000 0.716) 2.695 2.173 ( 1.649 0.000 0.823) 1.842 2.242 ( 3.051 0.000 2.921) 4.224 2.262 ( -1.769 0.000 0.768) 1.929 2.280 ( -0.451 0.000 2.025) 2.074 2.284 ( 1.109 0.000 1.013) 1.502 2.356 ( -0.160 0.000 -1.063) 1.075 2.370 ( 0.396 0.000 -0.953) 1.032 2.447 ( 0.788 0.000 1.852) 2.013 2.467 ( -0.364 0.000 -0.188) 0.410 2.585 ( 1.664 0.000 1.862) 2.497 2.592 ( 0.314 0.000 0.935) 0.986 2.644 ( 1.253 0.000 -0.402) 1.316 2.645 ( -0.120 0.000 0.506) 0.520 2.673 ( -3.265 0.000 -1.912) 3.783 2.687 ( 0.849 0.000 -1.842) 2.028 2.767 ( 0.939 0.000 1.396) 1.682 2.785 ( -2.565 0.000 -0.310) 2.584 2.843 ( -1.956 0.000 -0.054) 1.957 2.847 ( 2.475 0.000 2.368) 3.425 2.870 ( 2.069 0.000 -0.616) 2.159 2.941 ( -4.058 0.000 -3.252) 5.200 2.971 ( 2.284 0.000 3.234) 3.959 3.021 ( -0.099 0.000 1.726) 1.729 3.054 ( 0.500 0.000 3.086) 3.127 3.080 ( -0.669 0.000 4.778) 4.825 3.097 ( -0.244 0.000 -3.522) 3.531 3.132 ( -0.489 0.000 -3.700) 3.732 3.166 ( 0.718 0.000 0.023) 0.719 3.244 ( 1.563 0.000 0.940) 1.824 3.253 ( -2.626 0.000 -1.946) 3.268 3.261 ( 0.348 0.000 0.755) 0.831 3.283 ( 1.074 0.000 4.301) 4.433 3.308 ( -2.239 0.000 -0.311) 2.260 3.367 ( 0.273 0.000 -3.750) 3.760 3.376 ( 0.545 0.000 -0.099) 0.554 3.400 ( -0.004 0.000 0.718) 0.719 3.451 ( -1.395 0.000 -3.444) 3.715 3.519 ( 1.367 0.000 -1.641) 2.135 3.537 ( 0.538 0.000 -3.258) 3.302 3.608 ( 1.673 0.000 0.571) 1.768 3.616 ( -2.356 0.000 0.022) 2.356 3.713 ( 0.853 0.000 2.924) 3.046 3.731 ( 1.707 0.000 0.805) 1.887 3.774 ( 0.550 0.000 1.965) 2.041 3.782 ( -1.869 0.000 -0.675) 1.987 3.809 ( -0.351 0.000 3.382) 3.401 3.822 ( 1.457 0.000 0.473) 1.531 3.858 ( -3.355 0.000 2.116) 3.967 3.882 ( 1.308 0.000 -3.288) 3.539 3.897 ( -0.518 0.000 -2.637) 2.687 3.908 ( 2.113 0.000 -0.439) 2.158 3.964 ( -1.227 0.000 0.016) 1.227 3.972 ( -0.152 0.000 -0.728) 0.744 3.996 ( -0.425 0.000 0.773) 0.882 4.012 ( 1.292 0.000 -1.284) 1.822 4.065 ( -0.999 0.000 0.867) 1.322 4.076 ( 0.487 0.000 0.177) 0.518 4.168 ( 1.445 0.000 1.138) 1.840 4.201 ( -1.149 0.000 -1.624) 1.989 4.408 ( -0.348 0.000 1.638) 1.674 4.438 ( 0.708 0.000 -0.943) 1.179 4.627 ( -2.674 0.000 0.829) 2.800 4.645 ( 2.699 0.000 -0.711) 2.791 4.837 ( -0.441 0.000 0.331) 0.552 4.842 ( -0.279 0.000 -0.038) 0.281 4.864 ( 0.536 0.000 0.798) 0.961 4.898 ( 0.084 0.000 -2.096) 2.097 5.091 ( -1.026 0.000 0.810) 1.307 5.105 ( 0.428 0.000 -0.321) 0.535 ======================= Grid point 69 (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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.460 ( -14.366 0.000 -7.565) 16.236 0.536 ( -12.955 0.000 -3.136) 13.329 0.787 ( -6.558 0.000 1.849) 6.814 0.794 ( -4.590 0.000 -5.504) 7.167 0.923 ( -5.567 0.000 6.394) 8.478 0.985 ( 6.516 0.000 -0.080) 6.516 1.003 ( 3.244 0.000 8.541) 9.136 1.070 ( 1.329 0.000 -1.531) 2.027 1.128 ( -0.487 0.000 -3.736) 3.767 1.164 ( -2.049 0.000 -4.300) 4.764 1.171 ( -0.100 0.000 1.866) 1.869 1.213 ( 0.487 0.000 -2.319) 2.370 1.260 ( 1.211 0.000 1.749) 2.127 1.312 ( 2.305 0.000 3.043) 3.817 1.382 ( -4.616 0.000 5.226) 6.972 1.420 ( 1.448 0.000 0.046) 1.449 1.465 ( 5.187 0.000 -0.215) 5.192 1.496 ( -1.034 0.000 -3.444) 3.596 1.578 ( 2.207 0.000 2.075) 3.029 1.590 ( 3.556 0.000 -1.863) 4.014 1.695 ( 0.177 0.000 -2.761) 2.767 1.715 ( -5.780 0.000 0.295) 5.788 1.733 ( -0.519 0.000 1.640) 1.720 1.757 ( -0.402 0.000 -0.505) 0.645 1.803 ( -3.124 0.000 0.279) 3.136 1.804 ( 0.140 0.000 1.230) 1.238 1.863 ( 0.708 0.000 4.379) 4.436 1.865 ( 1.715 0.000 -3.432) 3.836 1.883 ( 2.817 0.000 -1.050) 3.007 1.901 ( 2.505 0.000 0.773) 2.621 1.984 ( -0.962 0.000 -2.398) 2.584 1.999 ( -2.756 0.000 2.382) 3.643 2.025 ( -0.751 0.000 0.715) 1.037 2.032 ( -2.139 0.000 -1.984) 2.917 2.071 ( -0.163 0.000 1.783) 1.790 2.087 ( 1.971 0.000 1.523) 2.491 2.098 ( -0.660 0.000 -0.039) 0.661 2.151 ( 0.954 0.000 -2.447) 2.626 2.165 ( 0.285 0.000 0.370) 0.467 2.223 ( -2.588 0.000 -2.647) 3.702 2.232 ( 3.077 0.000 0.122) 3.080 2.267 ( -1.334 0.000 0.065) 1.336 2.298 ( -0.459 0.000 0.010) 0.459 2.310 ( 2.936 0.000 0.552) 2.987 2.339 ( -1.228 0.000 -0.875) 1.508 2.345 ( -1.371 0.000 1.045) 1.724 2.466 ( -0.035 0.000 0.682) 0.683 2.467 ( 0.852 0.000 -1.902) 2.084 2.566 ( -1.697 0.000 -1.765) 2.448 2.595 ( 0.035 0.000 -1.073) 1.073 2.621 ( -1.414 0.000 -0.365) 1.460 2.662 ( 0.440 0.000 2.576) 2.613 2.664 ( 0.128 0.000 -1.430) 1.435 2.714 ( 2.958 0.000 1.857) 3.492 2.742 ( -1.711 0.000 0.368) 1.750 2.828 ( 2.420 0.000 -0.490) 2.469 2.845 ( 0.148 0.000 0.513) 0.534 2.859 ( 1.335 0.000 2.324) 2.681 2.860 ( 0.239 0.000 -3.830) 3.837 2.979 ( 4.885 0.000 5.262) 7.180 2.984 ( -0.166 0.000 -3.469) 3.473 3.055 ( 1.982 0.000 3.430) 3.961 3.070 ( 0.074 0.000 -4.428) 4.429 3.078 ( -0.878 0.000 1.887) 2.081 3.106 ( -0.670 0.000 3.043) 3.116 3.121 ( 1.891 0.000 -2.870) 3.436 3.185 ( 0.418 0.000 -3.327) 3.353 3.211 ( -1.484 0.000 -0.110) 1.488 3.251 ( -0.323 0.000 5.306) 5.316 3.254 ( -0.101 0.000 -0.823) 0.829 3.274 ( -0.100 0.000 0.581) 0.589 3.335 ( -0.367 0.000 -1.849) 1.885 3.373 ( 1.349 0.000 4.482) 4.680 3.388 ( 2.701 0.000 -2.511) 3.688 3.437 ( 2.627 0.000 -0.894) 2.775 3.448 ( 2.622 0.000 2.605) 3.696 3.526 ( 1.723 0.000 -1.945) 2.599 3.543 ( 2.015 0.000 -1.195) 2.343 3.580 ( -0.807 0.000 -0.177) 0.826 3.648 ( 1.905 0.000 0.666) 2.018 3.708 ( -1.433 0.000 -0.797) 1.640 3.713 ( -2.282 0.000 -2.232) 3.192 3.780 ( -0.247 0.000 0.732) 0.773 3.794 ( -1.926 0.000 -1.421) 2.393 3.799 ( 0.746 0.000 1.556) 1.726 3.826 ( -1.153 0.000 2.604) 2.848 3.865 ( -1.957 0.000 -1.072) 2.232 3.878 ( 1.832 0.000 -3.143) 3.638 3.884 ( 1.441 0.000 1.845) 2.341 3.908 ( -5.102 0.000 1.776) 5.402 3.923 ( 0.299 0.000 -1.101) 1.141 3.957 ( -0.438 0.000 -0.032) 0.439 4.000 ( -0.013 0.000 -0.151) 0.152 4.017 ( 0.455 0.000 -0.587) 0.743 4.049 ( -1.735 0.000 1.007) 2.006 4.074 ( -1.029 0.000 0.007) 1.029 4.144 ( -3.205 0.000 -1.754) 3.653 4.204 ( 1.199 0.000 1.142) 1.655 4.427 ( 0.715 0.000 1.085) 1.299 4.449 ( 1.971 0.000 -2.069) 2.858 4.579 ( -3.155 0.000 0.304) 3.170 4.672 ( 0.823 0.000 -0.099) 0.829 4.827 ( -1.803 0.000 0.728) 1.945 4.836 ( 0.234 0.000 -0.103) 0.255 4.870 ( -0.709 0.000 -1.669) 1.813 4.879 ( 0.057 0.000 0.885) 0.887 5.075 ( -1.925 0.000 2.008) 2.782 5.099 ( -0.779 0.000 -0.418) 0.884 ======================= Grid point 70 (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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.198 ( -6.337 0.000 10.504) 12.268 0.319 ( -12.593 0.000 7.674) 14.747 0.549 ( -22.503 0.000 10.510) 24.836 0.621 ( -2.829 0.000 -10.617) 10.987 0.893 ( -3.840 0.000 -7.685) 8.591 1.047 ( -1.299 0.000 1.618) 2.075 1.056 ( 3.458 0.000 -0.960) 3.588 1.067 ( 0.406 0.000 2.201) 2.239 1.128 ( 2.122 0.000 -0.400) 2.160 1.206 ( 5.082 0.000 -3.826) 6.361 1.210 ( 2.291 0.000 0.855) 2.445 1.253 ( 1.677 0.000 2.450) 2.969 1.312 ( 0.028 0.000 4.129) 4.129 1.344 ( 0.347 0.000 -0.063) 0.352 1.361 ( -3.912 0.000 5.491) 6.742 1.427 ( 1.203 0.000 -3.016) 3.247 1.469 ( 0.108 0.000 -0.507) 0.518 1.569 ( 3.331 0.000 2.046) 3.909 1.582 ( -4.237 0.000 -1.642) 4.544 1.607 ( -1.444 0.000 1.865) 2.358 1.671 ( 5.538 0.000 0.766) 5.591 1.694 ( 1.280 0.000 -0.525) 1.383 1.709 ( -0.124 0.000 -5.005) 5.007 1.716 ( -3.268 0.000 0.815) 3.368 1.798 ( 0.254 0.000 1.820) 1.838 1.803 ( -0.951 0.000 -1.278) 1.593 1.859 ( 0.733 0.000 -1.002) 1.241 1.870 ( -1.521 0.000 2.998) 3.362 1.932 ( -1.168 0.000 -1.529) 1.925 1.934 ( 0.430 0.000 -0.944) 1.038 1.946 ( -1.930 0.000 -2.876) 3.463 1.955 ( -1.549 0.000 -4.367) 4.633 1.979 ( 1.521 0.000 0.993) 1.816 2.030 ( 0.547 0.000 0.211) 0.586 2.065 ( -1.616 0.000 2.918) 3.336 2.106 ( 0.993 0.000 0.422) 1.079 2.126 ( 0.556 0.000 0.994) 1.139 2.126 ( -2.823 0.000 -1.804) 3.350 2.167 ( 0.329 0.000 0.585) 0.671 2.185 ( 1.209 0.000 2.127) 2.447 2.213 ( -0.199 0.000 -2.540) 2.548 2.270 ( -0.310 0.000 -0.359) 0.474 2.274 ( -0.333 0.000 -1.659) 1.692 2.323 ( 0.030 0.000 -0.907) 0.907 2.353 ( -0.427 0.000 2.695) 2.728 2.395 ( 1.785 0.000 1.875) 2.589 2.443 ( 0.299 0.000 -1.947) 1.970 2.463 ( -1.022 0.000 0.853) 1.331 2.543 ( 1.848 0.000 -1.098) 2.150 2.590 ( -1.386 0.000 -0.798) 1.600 2.619 ( 2.168 0.000 0.203) 2.177 2.626 ( -1.800 0.000 -2.634) 3.190 2.696 ( -0.611 0.000 2.991) 3.052 2.709 ( -1.571 0.000 0.238) 1.589 2.762 ( -0.814 0.000 2.259) 2.401 2.828 ( 2.365 0.000 -3.297) 4.058 2.846 ( 0.353 0.000 -1.082) 1.139 2.889 ( 4.860 0.000 -1.684) 5.144 2.949 ( 2.186 0.000 2.732) 3.499 2.989 ( 3.118 0.000 0.169) 3.123 3.011 ( -4.037 0.000 -6.456) 7.615 3.029 ( -2.359 0.000 -2.750) 3.623 3.091 ( -2.437 0.000 3.935) 4.629 3.101 ( -1.211 0.000 2.751) 3.006 3.103 ( 4.015 0.000 -0.264) 4.024 3.127 ( 1.844 0.000 -0.043) 1.845 3.190 ( 2.175 0.000 -1.929) 2.907 3.199 ( 1.969 0.000 2.814) 3.434 3.229 ( -0.087 0.000 -3.178) 3.179 3.250 ( 0.127 0.000 -1.170) 1.177 3.295 ( -1.552 0.000 -1.441) 2.118 3.330 ( -2.273 0.000 0.950) 2.463 3.416 ( 6.086 0.000 -2.555) 6.600 3.439 ( 0.591 0.000 3.198) 3.252 3.491 ( 2.061 0.000 1.305) 2.440 3.526 ( 3.375 0.000 1.480) 3.685 3.546 ( 1.330 0.000 0.220) 1.348 3.593 ( 2.883 0.000 6.484) 7.096 3.595 ( 1.790 0.000 -1.650) 2.434 3.616 ( -2.547 0.000 -2.591) 3.633 3.683 ( -0.673 0.000 0.359) 0.763 3.706 ( 2.617 0.000 -0.770) 2.728 3.733 ( -4.256 0.000 -2.114) 4.752 3.789 ( 1.141 0.000 -0.127) 1.149 3.809 ( -1.336 0.000 -0.949) 1.639 3.824 ( 0.079 0.000 2.118) 2.119 3.825 ( -0.945 0.000 2.813) 2.968 3.865 ( -1.034 0.000 -0.796) 1.305 3.880 ( -1.312 0.000 -0.007) 1.312 3.881 ( -2.214 0.000 4.223) 4.768 3.918 ( 0.387 0.000 -0.388) 0.549 3.971 ( 1.074 0.000 -0.408) 1.149 3.986 ( -0.510 0.000 -1.432) 1.520 4.006 ( -0.588 0.000 -1.259) 1.390 4.027 ( -2.379 0.000 -0.392) 2.412 4.041 ( -2.225 0.000 -0.520) 2.285 4.079 ( -2.866 0.000 1.388) 3.184 4.221 ( 0.620 0.000 -1.314) 1.453 4.444 ( 0.682 0.000 -0.696) 0.975 4.451 ( 0.713 0.000 1.078) 1.292 4.554 ( -0.542 0.000 1.379) 1.481 4.667 ( -0.985 0.000 -0.595) 1.151 4.802 ( -2.346 0.000 1.755) 2.930 4.839 ( 0.519 0.000 -1.602) 1.684 4.852 ( 0.503 0.000 -0.360) 0.619 4.881 ( -0.371 0.000 0.398) 0.544 5.066 ( -2.192 0.000 -1.345) 2.571 5.068 ( -1.458 0.000 -1.621) 2.181 ======================= Grid point 71 (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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.299 ( 3.128 4.340 10.373) 11.672 0.436 ( -5.459 9.312 8.190) 13.550 0.567 ( 0.504 0.535 -9.657) 9.685 0.671 ( 1.563 2.558 -10.457) 10.878 0.782 ( 6.056 12.980 16.997) 22.228 0.992 ( -1.968 -3.733 2.845) 5.090 1.032 ( -2.686 2.670 -6.544) 7.561 1.109 ( -0.028 0.657 2.368) 2.457 1.138 ( 2.529 -0.514 -3.574) 4.408 1.159 ( -2.787 -4.255 -2.674) 5.747 1.206 ( -0.630 -0.818 -0.257) 1.064 1.249 ( -0.260 0.262 -3.243) 3.264 1.267 ( 0.263 -6.833 4.734) 8.316 1.329 ( -2.544 -1.799 -0.801) 3.217 1.390 ( 3.718 -1.137 2.414) 4.576 1.451 ( -1.919 -0.562 -0.037) 2.000 1.473 ( 0.461 -2.450 0.056) 2.493 1.498 ( 0.852 1.487 -1.220) 2.103 1.545 ( 1.343 -3.776 1.698) 4.352 1.584 ( -2.944 -3.760 -1.358) 4.965 1.637 ( 0.747 -2.076 1.622) 2.738 1.654 ( 0.395 -2.756 -0.327) 2.803 1.702 ( -2.513 -1.558 1.806) 3.465 1.726 ( 0.443 -2.718 -0.548) 2.807 1.747 ( 1.823 0.013 0.153) 1.829 1.807 ( 0.644 -0.064 -2.349) 2.437 1.825 ( -0.045 -3.935 1.894) 4.368 1.847 ( -0.470 -2.058 -1.731) 2.730 1.857 ( 0.391 -0.353 -0.319) 0.616 1.876 ( 1.321 -0.731 -2.102) 2.588 1.941 ( -1.794 0.696 -0.414) 1.968 1.951 ( -3.503 -0.637 -0.792) 3.647 2.000 ( 1.037 -1.363 0.587) 1.811 2.015 ( 1.455 0.325 0.802) 1.693 2.050 ( 1.652 -2.306 -1.624) 3.268 2.076 ( -2.126 -2.094 -2.779) 4.078 2.117 ( 1.813 -1.771 1.378) 2.885 2.153 ( -0.271 -0.988 -0.944) 1.393 2.175 ( 0.972 -0.562 2.860) 3.072 2.194 ( 0.689 -1.927 0.621) 2.139 2.240 ( -2.203 0.282 -0.240) 2.234 2.246 ( 1.699 0.966 -1.580) 2.513 2.272 ( -0.641 -0.205 2.524) 2.612 2.313 ( 0.688 0.786 -1.023) 1.462 2.350 ( -0.280 0.137 0.672) 0.741 2.355 ( -1.489 -0.673 0.151) 1.641 2.458 ( 0.212 0.656 0.295) 0.750 2.471 ( 0.229 0.421 -0.528) 0.713 2.575 ( 0.368 0.472 1.313) 1.443 2.605 ( -0.204 0.039 -1.275) 1.292 2.628 ( 2.713 2.263 1.516) 3.845 2.663 ( -1.519 5.312 -2.126) 5.920 2.675 ( -0.091 1.349 2.497) 2.839 2.745 ( -1.078 -0.329 -2.897) 3.108 2.756 ( 1.167 0.306 2.341) 2.633 2.833 ( -0.564 -0.027 -3.033) 3.085 2.888 ( -2.415 5.676 1.754) 6.413 2.914 ( 0.876 4.023 0.189) 4.122 2.949 ( 2.665 -0.530 -0.562) 2.775 2.961 ( -1.702 -0.534 -0.866) 1.983 3.045 ( -2.877 -1.380 2.781) 4.233 3.053 ( 1.735 -0.542 2.175) 2.835 3.086 ( 2.189 1.558 1.106) 2.905 3.113 ( 0.309 -0.352 -1.267) 1.351 3.132 ( 1.133 -0.170 1.347) 1.768 3.174 ( 1.218 -0.873 -2.569) 2.975 3.195 ( 2.241 0.903 1.150) 2.676 3.197 ( -0.273 0.492 0.940) 1.096 3.208 ( -1.084 0.790 0.046) 1.343 3.242 ( -1.544 1.863 0.425) 2.457 3.259 ( -2.753 1.420 -4.106) 5.143 3.289 ( -1.053 1.200 -3.562) 3.903 3.447 ( 0.738 -0.763 1.820) 2.107 3.469 ( -2.067 -1.089 1.496) 2.774 3.487 ( -1.726 -2.273 -1.997) 3.483 3.512 ( 3.910 0.861 -1.961) 4.458 3.587 ( 1.217 -1.382 1.220) 2.209 3.602 ( 0.118 0.517 -0.183) 0.561 3.619 ( 1.085 -1.543 -0.085) 1.888 3.635 ( -2.710 1.111 -1.640) 3.357 3.667 ( 1.868 0.092 3.204) 3.710 3.710 ( -2.692 -0.030 -0.390) 2.721 3.751 ( 0.181 -0.932 3.109) 3.251 3.788 ( 0.557 -0.476 0.084) 0.738 3.807 ( 0.932 -0.924 2.907) 3.190 3.812 ( -1.882 -0.398 2.410) 3.084 3.841 ( 0.649 -1.345 -0.776) 1.682 3.855 ( -0.729 -0.187 -1.351) 1.547 3.857 ( 2.254 0.057 0.639) 2.343 3.894 ( -0.761 0.589 2.733) 2.897 3.927 ( 0.153 1.832 -1.943) 2.675 3.960 ( -1.101 -0.762 -1.422) 1.953 3.989 ( 0.357 0.077 0.557) 0.666 4.000 ( 0.528 0.050 0.226) 0.576 4.008 ( 0.094 -0.257 -0.456) 0.532 4.037 ( 0.936 2.797 -2.966) 4.183 4.095 ( -0.712 1.451 3.281) 3.658 4.173 ( -0.027 -1.366 -3.297) 3.569 4.498 ( -0.852 2.943 1.177) 3.282 4.527 ( 1.814 2.416 -0.761) 3.116 4.563 ( 0.308 -1.014 1.885) 2.162 4.617 ( -0.095 -1.227 -2.658) 2.929 4.793 ( -0.527 0.066 1.638) 1.722 4.825 ( 0.572 -0.441 -1.190) 1.392 4.867 ( -2.679 0.560 0.765) 2.842 4.881 ( 1.177 0.858 -0.327) 1.492 4.939 ( -0.114 -0.609 4.059) 4.106 5.018 ( 0.264 -1.108 -3.000) 3.208 ======================= Grid point 72 (24/40) ======================= q-point: ( 0.17 0.17 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.417 ( 4.339 1.314 -4.586) 6.448 0.526 ( 7.790 5.445 -0.641) 9.526 0.589 ( 7.145 -1.228 13.693) 15.493 0.670 ( 4.740 6.970 -10.444) 13.421 0.869 ( 0.614 6.487 -6.818) 9.431 0.998 ( 1.004 -0.418 -0.280) 1.123 1.053 ( -0.422 0.205 2.209) 2.258 1.106 ( 5.502 3.044 6.031) 8.713 1.144 ( 0.514 -0.280 0.198) 0.618 1.181 ( -3.920 0.931 -3.625) 5.420 1.200 ( 1.723 -3.821 1.155) 4.348 1.236 ( 2.560 -0.760 0.403) 2.701 1.272 ( 0.373 -1.524 2.341) 2.818 1.307 ( 0.634 -3.011 2.754) 4.130 1.371 ( -3.997 -3.106 -4.405) 6.710 1.421 ( -1.620 -5.568 1.921) 6.109 1.454 ( -2.220 -4.361 0.095) 4.895 1.517 ( -0.981 0.341 0.654) 1.227 1.555 ( 4.011 0.104 -0.781) 4.088 1.591 ( -1.593 -1.807 0.217) 2.418 1.627 ( -1.963 -1.993 -1.042) 2.986 1.658 ( -2.248 -0.002 1.008) 2.463 1.694 ( 0.813 -2.303 -0.110) 2.445 1.727 ( 1.948 -3.355 1.961) 4.347 1.775 ( -2.600 0.250 -2.818) 3.842 1.802 ( 2.813 -0.656 -1.704) 3.354 1.817 ( 0.546 -1.336 0.420) 1.503 1.825 ( 0.141 -0.974 0.283) 1.024 1.867 ( 0.840 -2.701 0.654) 2.903 1.884 ( 1.766 -2.322 -1.080) 3.111 1.923 ( 0.482 -2.082 3.815) 4.373 1.981 ( -0.079 -0.274 -2.979) 2.992 2.008 ( -0.265 -1.910 1.113) 2.226 2.016 ( 1.310 -2.093 2.814) 3.744 2.044 ( 0.610 1.353 -0.930) 1.751 2.082 ( -0.244 -2.527 0.018) 2.539 2.109 ( -0.633 -1.419 -1.348) 2.057 2.139 ( 0.926 1.182 -0.492) 1.580 2.180 ( -1.775 -1.052 -1.381) 2.483 2.191 ( -0.468 -0.521 -0.205) 0.730 2.217 ( 0.287 -2.856 -0.759) 2.969 2.267 ( -0.573 -0.000 -0.363) 0.678 2.274 ( -0.951 0.150 2.341) 2.531 2.300 ( -0.079 3.053 -1.708) 3.500 2.333 ( 0.305 -0.449 1.894) 1.970 2.386 ( 0.900 -1.591 0.476) 1.889 2.460 ( 0.012 0.649 -0.426) 0.776 2.492 ( 1.691 0.476 -0.380) 1.797 2.566 ( -1.515 1.595 -1.376) 2.595 2.592 ( 0.051 1.305 1.043) 1.671 2.622 ( -0.359 2.704 -2.116) 3.452 2.678 ( 0.998 2.893 0.389) 3.085 2.719 ( 0.717 -1.503 -0.071) 1.667 2.721 ( 1.760 2.658 1.595) 3.565 2.777 ( -0.551 0.430 -2.691) 2.780 2.815 ( 1.484 1.415 2.982) 3.619 2.871 ( -2.219 2.523 2.448) 4.157 2.895 ( -2.491 1.957 -1.700) 3.595 2.932 ( 0.458 4.542 -1.123) 4.701 2.988 ( -0.167 -0.947 0.946) 1.349 3.011 ( -2.450 0.640 0.105) 2.534 3.058 ( -2.969 1.696 -1.740) 3.836 3.086 ( -2.445 -1.295 0.479) 2.808 3.097 ( -1.091 0.199 -0.172) 1.122 3.139 ( -0.828 -0.256 -3.921) 4.015 3.143 ( -1.261 -1.382 -1.147) 2.195 3.171 ( 1.802 0.074 -1.103) 2.115 3.197 ( -1.747 -1.272 2.872) 3.594 3.220 ( 0.393 0.503 1.586) 1.710 3.233 ( -0.066 1.428 1.404) 2.004 3.259 ( 1.331 1.457 1.284) 2.354 3.284 ( 0.731 0.315 1.214) 1.451 3.417 ( -2.450 0.599 -0.934) 2.690 3.426 ( -3.199 -0.639 -0.036) 3.263 3.471 ( -0.573 -2.663 1.342) 3.037 3.526 ( -1.511 -0.165 -1.263) 1.976 3.569 ( -0.619 -0.267 -0.689) 0.964 3.590 ( -1.502 -3.307 0.785) 3.716 3.597 ( -0.039 1.657 -1.145) 2.014 3.660 ( -0.956 1.928 0.642) 2.245 3.680 ( 1.762 -1.683 0.017) 2.437 3.740 ( 0.471 -0.246 -0.319) 0.620 3.748 ( -0.999 -1.116 0.525) 1.587 3.764 ( -1.468 1.145 0.193) 1.872 3.791 ( -0.173 0.466 1.522) 1.601 3.836 ( -0.694 0.965 -1.939) 2.275 3.852 ( 0.242 -0.205 -0.553) 0.637 3.875 ( 2.062 -1.272 -2.299) 3.340 3.889 ( 2.978 -0.249 0.625) 3.053 3.914 ( 1.316 1.291 1.562) 2.416 3.926 ( 0.513 0.077 0.915) 1.051 3.953 ( -0.758 -0.382 0.913) 1.247 3.985 ( 0.790 0.601 -0.769) 1.255 4.000 ( 1.066 -0.672 -0.053) 1.261 4.030 ( 1.505 0.697 -0.628) 1.774 4.053 ( 2.483 2.392 -0.812) 3.542 4.112 ( -0.173 -1.439 0.311) 1.483 4.165 ( 1.521 -0.100 0.340) 1.561 4.472 ( -2.935 2.859 0.428) 4.119 4.504 ( -1.693 1.964 -1.230) 2.869 4.583 ( 0.385 -1.325 -0.546) 1.484 4.611 ( 0.876 -1.820 0.268) 2.038 4.812 ( 0.731 -0.161 0.956) 1.214 4.836 ( 1.031 1.095 -0.110) 1.508 4.854 ( 0.981 0.723 -0.065) 1.220 4.893 ( 0.239 0.535 -0.041) 0.588 5.003 ( 2.266 -1.036 3.045) 3.935 5.019 ( 3.332 -2.003 -2.490) 4.617 ======================= Grid point 74 (25/40) ======================= q-point: ( 0.33 0.17 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.532 ( 12.053 7.870 -1.063) 14.435 0.608 ( 5.200 5.923 -8.540) 11.621 0.703 ( 8.431 2.880 3.168) 9.456 0.816 ( 2.972 -3.171 6.649) 7.944 0.902 ( 2.176 0.564 0.296) 2.268 0.985 ( 0.225 0.501 -0.637) 0.842 1.021 ( -6.618 -0.883 -0.207) 6.680 1.089 ( 1.411 -1.047 -0.309) 1.784 1.117 ( -2.975 -1.746 0.120) 3.452 1.168 ( -1.317 0.471 -2.333) 2.720 1.208 ( -0.750 -1.540 -1.031) 1.999 1.273 ( 3.192 0.141 -3.358) 4.635 1.311 ( 0.851 -2.954 -1.122) 3.272 1.336 ( 1.008 -0.775 -2.281) 2.612 1.371 ( 3.148 -2.090 0.562) 3.820 1.426 ( 0.617 -0.478 1.834) 1.994 1.452 ( 1.132 -3.570 2.521) 4.515 1.487 ( -0.729 1.326 -2.102) 2.590 1.529 ( -2.820 -1.462 -1.668) 3.588 1.547 ( -3.343 -1.036 0.550) 3.542 1.610 ( -0.483 -2.697 0.548) 2.794 1.646 ( -0.412 -2.086 1.531) 2.620 1.697 ( -0.440 -3.836 0.493) 3.893 1.723 ( 0.159 -1.206 -1.676) 2.070 1.792 ( -0.046 -1.620 -0.135) 1.627 1.803 ( 2.595 -1.182 0.766) 2.953 1.819 ( -0.211 -2.303 -1.692) 2.866 1.872 ( 2.511 -2.820 1.083) 3.929 1.894 ( 0.085 -2.088 0.807) 2.240 1.917 ( 2.158 -0.079 -0.404) 2.197 1.956 ( -2.943 0.513 1.865) 3.521 1.968 ( 1.153 -3.413 -0.190) 3.608 2.006 ( 0.874 -1.210 -0.121) 1.498 2.017 ( 0.390 -1.140 0.297) 1.241 2.045 ( -0.982 -0.628 1.843) 2.180 2.100 ( -0.336 -0.040 -1.004) 1.060 2.111 ( 0.500 -1.765 -0.146) 1.841 2.140 ( 0.975 -0.315 0.537) 1.157 2.176 ( 1.905 -0.898 0.246) 2.120 2.190 ( 0.421 1.393 0.869) 1.695 2.200 ( -0.476 -0.881 -0.009) 1.002 2.247 ( -1.328 -0.427 0.983) 1.706 2.270 ( -1.105 2.284 -0.538) 2.594 2.286 ( -0.885 -0.175 0.989) 1.339 2.366 ( -0.793 -0.914 -0.037) 1.211 2.376 ( 0.226 -1.076 -0.062) 1.101 2.446 ( -0.436 1.662 -0.310) 1.746 2.489 ( -0.774 1.639 -0.142) 1.818 2.562 ( 1.534 2.025 -1.119) 2.776 2.602 ( 1.101 1.812 -0.286) 2.139 2.612 ( -0.498 1.163 0.644) 1.420 2.686 ( -0.294 2.910 0.817) 3.037 2.722 ( 0.275 0.585 -0.879) 1.091 2.749 ( -0.087 2.665 -0.348) 2.689 2.773 ( 1.900 -0.852 0.118) 2.086 2.832 ( -1.960 3.042 1.135) 3.793 2.842 ( -1.004 3.920 -1.504) 4.317 2.877 ( 0.413 1.032 -1.731) 2.057 2.923 ( -3.065 1.037 1.131) 3.428 2.955 ( -1.132 -1.254 -1.445) 2.223 2.988 ( -1.238 -0.499 1.617) 2.097 2.996 ( -0.774 1.370 1.873) 2.446 3.046 ( -3.588 -0.151 2.716) 4.503 3.060 ( -2.821 1.111 1.097) 3.224 3.118 ( 1.470 0.172 -1.980) 2.472 3.139 ( -0.443 -0.136 -0.405) 0.615 3.173 ( 1.491 -1.915 -1.800) 3.022 3.207 ( 1.552 0.523 -0.993) 1.916 3.236 ( 0.681 -0.004 0.825) 1.070 3.253 ( -0.815 -0.838 1.805) 2.150 3.285 ( -1.820 0.293 1.729) 2.527 3.302 ( 1.668 -2.329 2.083) 3.542 3.366 ( -3.319 -0.217 -1.237) 3.549 3.386 ( -0.531 -0.108 -0.590) 0.801 3.442 ( -3.447 -1.109 -0.111) 3.623 3.509 ( -0.540 -0.403 -0.565) 0.879 3.549 ( -0.679 -1.147 -2.907) 3.198 3.582 ( 1.268 1.179 -1.363) 2.203 3.599 ( 0.143 -0.728 0.880) 1.151 3.635 ( -2.405 0.150 -2.381) 3.388 3.650 ( -1.387 0.817 1.062) 1.929 3.705 ( 0.258 0.773 0.935) 1.240 3.756 ( 0.160 -0.227 0.604) 0.665 3.788 ( 0.727 -0.282 -1.673) 1.846 3.797 ( -0.624 0.293 1.758) 1.888 3.833 ( 0.527 1.749 1.866) 2.611 3.852 ( 0.626 -1.252 -0.441) 1.467 3.870 ( 0.214 -1.443 -0.597) 1.576 3.911 ( 0.173 1.489 -1.401) 2.052 3.930 ( -0.308 -0.570 -1.838) 1.949 3.943 ( 1.484 -0.623 0.418) 1.663 3.983 ( 1.556 1.374 1.202) 2.398 4.002 ( 2.130 0.846 -1.103) 2.543 4.017 ( 0.284 1.305 0.744) 1.529 4.052 ( 1.159 0.532 0.598) 1.409 4.085 ( 1.024 1.502 0.285) 1.840 4.125 ( 1.950 -1.000 -0.594) 2.270 4.188 ( 0.184 -1.791 0.430) 1.851 4.436 ( -1.565 2.245 0.710) 2.828 4.464 ( -1.682 1.512 -0.334) 2.286 4.592 ( 1.665 -1.382 -0.836) 2.320 4.623 ( -0.375 -2.056 0.830) 2.249 4.831 ( 0.621 -0.057 0.443) 0.765 4.848 ( 0.202 1.286 0.530) 1.406 4.875 ( 0.958 1.983 -0.622) 2.288 4.897 ( 1.167 -0.521 -1.112) 1.694 5.054 ( 2.083 -2.559 -0.027) 3.299 5.063 ( 1.843 -1.633 0.571) 2.528 ======================= Grid point 75 (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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.652 ( 4.562 2.372 0.007) 5.141 0.713 ( -5.103 0.219 -4.934) 7.101 0.774 ( 0.169 2.667 2.582) 3.716 0.804 ( 3.921 -0.341 0.002) 3.936 0.914 ( -1.695 2.374 2.639) 3.933 0.955 ( 1.827 1.700 -0.431) 2.532 1.003 ( -2.654 -0.631 4.500) 5.262 1.111 ( 1.244 -1.449 -2.781) 3.374 1.122 ( 0.375 -0.626 -0.401) 0.832 1.166 ( 2.292 -1.505 2.346) 3.609 1.186 ( -0.019 -1.483 -0.241) 1.502 1.230 ( -1.643 0.456 -3.596) 3.979 1.257 ( -0.243 -0.434 -5.260) 5.284 1.292 ( -1.733 -0.869 -3.994) 4.439 1.407 ( -2.178 -1.116 1.525) 2.884 1.429 ( -2.988 0.274 0.492) 3.041 1.443 ( 0.093 0.477 -0.408) 0.634 1.488 ( 1.755 -0.540 -2.175) 2.847 1.511 ( 0.264 -2.384 1.618) 2.894 1.570 ( 2.277 0.015 0.674) 2.374 1.621 ( -1.811 -7.656 2.218) 8.174 1.643 ( 2.130 -4.970 -1.050) 5.508 1.720 ( 1.129 -1.960 -0.086) 2.263 1.728 ( 1.910 -0.933 -0.123) 2.129 1.763 ( -2.905 -3.352 1.144) 4.580 1.793 ( 0.328 -2.384 -1.509) 2.841 1.857 ( -0.158 0.784 1.585) 1.775 1.870 ( -1.023 0.249 0.538) 1.182 1.886 ( -0.165 -0.484 -1.169) 1.276 1.910 ( -0.039 -3.742 -1.657) 4.092 1.939 ( 1.997 -1.813 1.305) 2.996 1.973 ( -3.765 -2.864 -2.163) 5.202 2.009 ( -0.996 0.447 -0.058) 1.093 2.028 ( 1.420 -2.012 -0.367) 2.490 2.059 ( -1.504 0.111 1.533) 2.150 2.072 ( 1.402 0.935 0.668) 1.813 2.134 ( 0.640 0.404 0.345) 0.832 2.150 ( 0.263 -1.332 -0.721) 1.538 2.189 ( -1.832 -0.321 1.211) 2.220 2.202 ( 1.294 -0.338 0.155) 1.347 2.230 ( 1.748 0.589 0.695) 1.971 2.252 ( 0.055 -1.691 -0.855) 1.896 2.272 ( -0.588 0.526 3.078) 3.177 2.293 ( 1.382 1.472 1.581) 2.565 2.351 ( -0.401 -0.468 -0.299) 0.685 2.363 ( -0.314 0.269 -0.426) 0.593 2.461 ( 0.551 0.629 1.224) 1.483 2.481 ( -0.058 1.488 -0.385) 1.538 2.573 ( 1.086 1.205 -0.569) 1.719 2.588 ( -0.764 -0.685 -1.841) 2.108 2.644 ( 1.028 2.700 2.750) 3.988 2.686 ( -0.318 1.243 1.318) 1.840 2.719 ( 0.353 1.921 -1.625) 2.541 2.743 ( -1.979 3.829 -2.099) 4.794 2.788 ( 0.712 2.929 0.842) 3.130 2.798 ( -0.646 0.967 0.217) 1.183 2.844 ( -0.291 0.609 -0.849) 1.085 2.864 ( -1.208 0.808 -1.365) 1.994 2.869 ( 2.973 0.491 1.271) 3.270 2.913 ( -2.527 -0.767 -2.250) 3.469 3.020 ( -0.260 1.048 3.553) 3.713 3.023 ( 1.966 2.624 2.160) 3.927 3.058 ( -0.954 0.496 2.238) 2.483 3.069 ( 2.314 -1.076 4.453) 5.133 3.096 ( -1.572 0.594 -3.101) 3.527 3.126 ( 0.851 -0.215 -3.320) 3.435 3.168 ( 0.600 -0.020 0.270) 0.658 3.225 ( -2.372 -2.283 0.952) 3.428 3.235 ( 0.083 -0.923 -1.116) 1.450 3.275 ( -1.926 -1.692 0.152) 2.568 3.282 ( 2.322 0.665 0.999) 2.614 3.306 ( -1.250 0.579 2.064) 2.482 3.356 ( 1.831 -2.014 0.437) 2.757 3.367 ( -0.498 -0.101 -0.946) 1.074 3.390 ( -0.458 0.432 -0.678) 0.926 3.463 ( 0.039 -0.208 -5.049) 5.054 3.525 ( 0.479 -0.239 -1.373) 1.474 3.543 ( -0.121 2.265 -2.574) 3.430 3.597 ( -2.228 -1.529 0.851) 2.833 3.605 ( 0.999 -0.797 0.163) 1.288 3.712 ( 1.264 0.069 3.284) 3.519 3.727 ( 0.853 -0.376 1.495) 1.762 3.764 ( -0.327 -0.315 -0.494) 0.671 3.781 ( -0.888 -0.166 -2.038) 2.229 3.803 ( 0.703 -0.825 2.370) 2.606 3.840 ( 0.132 1.257 1.843) 2.235 3.863 ( -0.180 -1.840 -1.808) 2.586 3.874 ( -0.706 0.365 1.450) 1.653 3.891 ( 0.092 -0.051 -2.062) 2.064 3.918 ( 1.041 0.684 -0.757) 1.457 3.955 ( -0.164 -0.200 -0.151) 0.299 3.978 ( -0.320 1.134 -1.602) 1.989 4.018 ( -1.354 1.660 1.398) 2.558 4.038 ( 1.336 1.726 -0.405) 2.220 4.072 ( -1.239 0.973 0.952) 1.841 4.087 ( 0.787 1.106 -0.028) 1.358 4.159 ( 1.413 -0.834 0.497) 1.715 4.177 ( -1.091 -2.145 -0.866) 2.557 4.431 ( -0.397 2.037 1.106) 2.352 4.448 ( 0.585 1.054 -0.411) 1.273 4.606 ( -1.539 -1.847 0.761) 2.522 4.623 ( 1.529 -2.007 -0.680) 2.613 4.843 ( 0.120 0.199 0.621) 0.663 4.850 ( -0.554 1.034 0.353) 1.225 4.875 ( -0.238 1.591 -0.068) 1.611 4.898 ( 0.626 0.047 -1.942) 2.041 5.069 ( -1.291 -2.026 0.808) 2.535 5.084 ( 0.992 -1.838 -0.481) 2.144 ======================= Grid point 77 (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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.495 ( -10.913 3.614 -1.013) 11.540 0.577 ( -11.918 4.910 -2.030) 13.049 0.771 ( -2.855 -1.150 1.191) 3.300 0.832 ( -1.470 4.244 -2.564) 5.172 0.946 ( -1.756 0.791 2.114) 2.860 0.979 ( 0.716 -0.938 -5.591) 5.714 1.041 ( -0.461 2.411 6.193) 6.662 1.086 ( 3.854 0.967 -0.558) 4.012 1.137 ( -1.115 0.629 -3.848) 4.056 1.149 ( -0.023 -1.112 -0.137) 1.121 1.185 ( -0.927 0.015 0.043) 0.929 1.200 ( 1.308 -1.425 0.582) 2.021 1.229 ( -0.007 -2.227 1.367) 2.613 1.292 ( 1.216 -2.023 2.178) 3.212 1.358 ( -3.716 -1.400 3.353) 5.197 1.421 ( 0.335 2.474 -0.089) 2.498 1.438 ( -0.081 -1.789 1.645) 2.432 1.505 ( -0.670 -1.275 -2.074) 2.525 1.537 ( 2.731 -3.936 -0.085) 4.792 1.567 ( 1.792 -2.364 -1.470) 3.310 1.623 ( 1.781 -6.476 2.270) 7.089 1.656 ( -3.076 -3.539 -1.764) 5.010 1.705 ( 0.744 -3.744 0.035) 3.817 1.714 ( -1.686 -0.813 -1.836) 2.622 1.769 ( 1.731 -2.131 -0.251) 2.757 1.813 ( -0.648 -3.103 -0.774) 3.263 1.857 ( -1.722 0.049 -0.568) 1.814 1.868 ( -0.055 -1.876 1.467) 2.382 1.872 ( -1.337 -4.052 -0.008) 4.267 1.921 ( 0.040 1.850 1.113) 2.159 1.941 ( 2.281 0.282 2.591) 3.464 1.951 ( 0.328 -2.766 0.119) 2.788 1.999 ( -1.755 -0.143 0.766) 1.921 2.045 ( 1.397 -0.185 0.776) 1.609 2.059 ( 0.801 0.299 -1.065) 1.366 2.100 ( 1.289 0.261 -0.214) 1.333 2.137 ( -0.461 0.293 1.138) 1.262 2.141 ( -0.205 -0.992 -3.089) 3.251 2.173 ( -0.938 1.698 1.001) 2.183 2.209 ( -1.929 -2.626 -1.587) 3.624 2.234 ( -1.050 -1.799 -0.569) 2.159 2.251 ( 1.977 0.588 -0.397) 2.100 2.284 ( -1.654 -0.689 1.225) 2.171 2.304 ( 0.447 -0.517 -1.679) 1.812 2.344 ( -1.023 0.249 0.368) 1.116 2.367 ( 1.370 1.684 0.881) 2.343 2.471 ( -0.129 0.237 -1.882) 1.901 2.478 ( 0.004 1.420 0.826) 1.643 2.561 ( -0.127 0.940 -0.943) 1.337 2.590 ( 1.195 0.009 0.482) 1.289 2.645 ( -2.697 2.514 -2.199) 4.293 2.683 ( 0.468 1.546 1.895) 2.490 2.696 ( -0.813 2.284 0.514) 2.478 2.741 ( -1.007 3.179 0.226) 3.342 2.797 ( 1.174 2.558 2.295) 3.631 2.811 ( 0.768 -1.297 -2.482) 2.904 2.847 ( 1.508 -0.753 -0.201) 1.697 2.857 ( 0.965 1.138 0.024) 1.492 2.892 ( 3.592 3.893 0.585) 5.329 2.950 ( 2.475 -0.988 1.706) 3.164 3.025 ( -1.825 -0.195 -2.121) 2.805 3.031 ( -0.693 0.281 -0.288) 0.801 3.063 ( 0.667 1.747 1.886) 2.656 3.093 ( -0.400 -0.862 -1.747) 1.988 3.110 ( 1.682 0.479 1.189) 2.115 3.126 ( 2.260 -0.301 -1.910) 2.974 3.156 ( -1.845 -0.173 -1.906) 2.658 3.213 ( -0.398 0.218 0.135) 0.473 3.247 ( 0.868 -0.730 3.088) 3.290 3.253 ( 0.033 -0.788 2.609) 2.726 3.297 ( -0.472 1.822 0.358) 1.916 3.324 ( 0.882 -0.624 -1.828) 2.123 3.351 ( 1.517 -2.468 -1.313) 3.181 3.404 ( 1.532 -0.589 2.845) 3.285 3.414 ( 2.814 0.815 -0.860) 3.053 3.462 ( 3.674 -0.431 -0.413) 3.723 3.536 ( 1.831 1.155 -0.358) 2.194 3.552 ( 2.618 1.138 -0.814) 2.968 3.564 ( -1.860 -0.931 1.342) 2.475 3.636 ( 1.340 -1.560 0.197) 2.066 3.699 ( -2.861 -0.122 -1.550) 3.256 3.723 ( -1.310 0.110 -1.454) 1.960 3.764 ( 0.473 -0.791 1.219) 1.528 3.776 ( 0.170 -0.395 0.466) 0.634 3.815 ( -0.944 0.381 -0.323) 1.068 3.833 ( -1.192 0.325 1.492) 1.938 3.846 ( -1.409 -1.757 -0.473) 2.301 3.863 ( -0.659 -1.813 -1.236) 2.291 3.896 ( 0.138 0.876 0.382) 0.966 3.931 ( 1.019 0.330 -0.166) 1.084 3.941 ( -1.343 2.663 -0.719) 3.068 3.962 ( -0.402 0.345 0.965) 1.101 4.000 ( -1.385 0.861 0.056) 1.632 4.041 ( -0.201 1.703 -0.588) 1.813 4.046 ( -1.996 0.505 0.945) 2.265 4.098 ( -0.369 1.520 -0.390) 1.612 4.123 ( -3.062 -1.399 -0.508) 3.404 4.190 ( 1.021 -1.416 0.304) 1.772 4.442 ( 0.896 1.767 0.314) 2.006 4.472 ( 2.380 1.939 -0.814) 3.176 4.573 ( -2.336 -0.558 0.456) 2.444 4.641 ( 0.832 -2.635 -0.394) 2.791 4.835 ( -1.857 0.808 0.648) 2.126 4.850 ( -0.200 0.101 0.947) 0.973 4.863 ( -0.514 0.601 -1.114) 1.367 4.887 ( -0.072 1.133 -0.370) 1.194 5.033 ( -3.829 -2.732 1.042) 4.817 5.083 ( -0.571 -1.578 -0.438) 1.735 ======================= Grid point 78 (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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.339 ( -10.836 9.370 -2.739) 14.585 0.421 ( -2.557 12.997 9.882) 16.526 0.636 ( -6.055 5.204 -2.728) 8.438 0.713 ( -11.201 8.359 3.363) 14.375 0.854 ( -4.928 -2.606 -8.263) 9.967 0.985 ( -0.536 -4.142 1.905) 4.591 1.067 ( 2.943 -0.877 -1.829) 3.574 1.079 ( -0.923 1.215 -0.732) 1.692 1.133 ( 1.284 -1.382 3.605) 4.069 1.205 ( 0.580 -3.579 0.917) 3.740 1.219 ( 2.138 1.277 -0.492) 2.539 1.240 ( -1.255 -4.811 3.903) 6.321 1.259 ( 2.387 0.352 0.160) 2.418 1.285 ( -0.319 -1.762 0.207) 1.802 1.365 ( -0.003 -0.125 -0.689) 0.700 1.430 ( 2.122 -1.217 0.574) 2.513 1.454 ( 0.884 -1.663 -0.687) 2.005 1.495 ( 0.171 -5.010 1.613) 5.266 1.566 ( -0.567 -1.694 -0.589) 1.881 1.598 ( -0.250 -2.475 0.526) 2.543 1.633 ( 1.324 -1.340 0.520) 1.954 1.653 ( -1.501 -3.013 -0.127) 3.368 1.692 ( 0.936 0.525 1.914) 2.194 1.708 ( 2.082 -2.377 -1.153) 3.364 1.745 ( -2.701 -2.753 0.865) 3.952 1.797 ( 1.287 -3.164 0.398) 3.439 1.840 ( -0.556 -3.440 -0.580) 3.532 1.863 ( -0.140 0.372 -3.048) 3.074 1.879 ( -1.643 -2.493 -0.938) 3.130 1.903 ( 0.525 -1.399 -1.168) 1.896 1.953 ( -1.172 -0.146 -0.908) 1.490 1.977 ( -0.126 -1.517 3.021) 3.383 2.000 ( -0.518 0.583 -1.469) 1.663 2.037 ( 0.140 0.378 -3.032) 3.058 2.061 ( -0.493 -0.030 1.430) 1.513 2.090 ( -2.364 -2.511 -0.469) 3.480 2.100 ( 0.702 -0.416 -1.450) 1.664 2.129 ( 0.133 0.623 -0.159) 0.657 2.178 ( -0.857 -0.094 -0.178) 0.880 2.193 ( 1.171 -0.095 -0.878) 1.466 2.201 ( 0.536 -0.002 1.293) 1.400 2.257 ( -0.834 0.727 1.382) 1.770 2.272 ( -0.120 -1.620 -0.772) 1.798 2.315 ( 0.590 0.374 -0.731) 1.011 2.346 ( -0.964 -0.558 2.265) 2.524 2.383 ( -0.203 -1.765 -0.700) 1.909 2.457 ( 0.467 1.281 -0.466) 1.441 2.479 ( -0.878 1.415 0.749) 1.826 2.555 ( 0.464 1.090 -0.136) 1.193 2.590 ( 0.162 1.982 -0.515) 2.054 2.622 ( -0.398 0.381 -0.501) 0.745 2.674 ( -1.299 2.587 0.305) 2.911 2.707 ( -0.674 2.272 0.624) 2.451 2.715 ( -0.365 1.955 1.037) 2.242 2.788 ( 0.091 -0.555 -2.858) 2.913 2.844 ( 0.324 3.639 0.891) 3.760 2.871 ( 2.811 0.681 0.675) 2.970 2.918 ( 3.056 2.375 -1.012) 4.001 2.941 ( -3.145 -3.068 0.075) 4.394 2.973 ( 2.099 1.800 -0.144) 2.768 3.001 ( -0.526 -1.805 0.824) 2.053 3.018 ( 3.188 1.670 0.328) 3.614 3.078 ( -2.622 -0.881 1.746) 3.271 3.095 ( 1.248 1.180 0.246) 1.735 3.115 ( 0.972 1.475 -1.823) 2.538 3.145 ( 1.495 0.417 0.571) 1.653 3.158 ( 2.027 -0.570 1.819) 2.783 3.190 ( -0.456 0.205 -1.062) 1.174 3.234 ( -0.669 0.318 -1.595) 1.759 3.277 ( -1.130 1.029 -0.577) 1.634 3.313 ( 0.294 0.044 -2.289) 2.308 3.335 ( 1.145 -0.775 -1.447) 2.002 3.387 ( 3.648 -1.975 1.448) 4.394 3.443 ( 2.902 0.384 -1.841) 3.458 3.472 ( 1.451 -0.556 3.205) 3.562 3.530 ( -0.480 0.121 -2.614) 2.660 3.547 ( 3.326 -1.027 3.209) 4.734 3.563 ( 1.024 -0.010 -0.390) 1.096 3.605 ( -0.921 0.204 -1.517) 1.786 3.634 ( 2.754 1.094 4.103) 5.061 3.689 ( 1.608 -1.157 -0.186) 1.990 3.698 ( -1.367 0.882 0.358) 1.666 3.748 ( -2.780 0.277 -0.923) 2.942 3.763 ( -0.233 -0.604 -0.634) 0.906 3.809 ( -1.273 -1.449 2.533) 3.184 3.819 ( -1.296 0.177 1.533) 2.015 3.827 ( 0.212 -0.636 0.437) 0.800 3.852 ( -0.483 -0.429 -2.047) 2.146 3.875 ( -2.761 -0.004 4.373) 5.171 3.902 ( -2.083 0.788 -0.879) 2.394 3.942 ( 0.430 0.566 -1.105) 1.314 3.967 ( -0.087 0.113 -0.462) 0.484 3.987 ( 0.493 0.669 -0.722) 1.101 4.022 ( -1.311 0.304 -0.274) 1.373 4.025 ( -1.619 0.332 -0.276) 1.676 4.052 ( -1.531 1.562 -0.443) 2.232 4.100 ( -1.109 1.798 0.316) 2.136 4.196 ( 0.217 -2.058 -1.229) 2.407 4.472 ( 2.413 2.636 0.439) 3.601 4.493 ( 0.745 3.087 -0.361) 3.196 4.556 ( -0.279 0.331 0.719) 0.839 4.639 ( 0.011 -2.206 -1.222) 2.522 4.805 ( -2.503 0.472 1.363) 2.889 4.838 ( -0.708 -0.404 -0.872) 1.194 4.863 ( 0.878 0.976 -0.045) 1.313 4.888 ( 0.081 1.017 0.219) 1.043 4.966 ( -5.926 -3.595 2.372) 7.326 5.055 ( -1.337 -1.306 -1.563) 2.437 ======================= Grid point 79 (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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.488 ( 2.713 11.654 -2.524) 12.229 0.538 ( -3.379 4.124 -5.179) 7.433 0.695 ( -2.642 9.453 1.720) 9.965 0.742 ( 1.602 3.483 -2.589) 4.626 0.903 ( 2.194 -1.696 2.240) 3.565 0.965 ( 1.558 -6.592 -0.796) 6.820 0.981 ( 2.181 -0.850 3.025) 3.825 1.040 ( -1.957 -6.564 0.890) 6.907 1.115 ( 0.320 0.906 3.589) 3.715 1.119 ( 0.390 -2.961 2.840) 4.121 1.169 ( -1.554 -3.359 -2.401) 4.412 1.199 ( -2.679 1.752 2.134) 3.847 1.254 ( 1.422 1.407 0.074) 2.002 1.328 ( -1.811 -1.634 -0.913) 2.604 1.336 ( 1.503 1.976 -0.678) 2.574 1.380 ( 0.196 -4.639 -1.268) 4.814 1.488 ( -0.032 -0.566 2.808) 2.865 1.521 ( 2.875 -0.699 1.816) 3.471 1.536 ( 0.895 2.573 -0.550) 2.779 1.556 ( -1.307 1.061 0.171) 1.692 1.575 ( -1.055 -1.740 -0.030) 2.035 1.608 ( -3.474 -2.302 -1.853) 4.561 1.655 ( -1.371 -1.627 0.180) 2.135 1.682 ( 0.202 -1.485 -0.208) 1.513 1.728 ( 0.723 -4.675 -0.479) 4.754 1.749 ( 0.649 -2.292 3.295) 4.066 1.772 ( 3.116 -1.720 -1.362) 3.811 1.833 ( 1.724 -0.898 -0.498) 2.006 1.852 ( 0.230 0.122 -3.659) 3.668 1.880 ( -1.713 0.815 -1.885) 2.674 1.905 ( -3.937 -1.854 0.560) 4.387 1.936 ( 0.920 -0.170 -0.004) 0.935 1.979 ( 0.897 -1.378 3.728) 4.075 2.001 ( 1.523 -2.029 -2.865) 3.827 2.022 ( -0.034 -1.189 -1.007) 1.558 2.042 ( 0.262 -0.798 -1.723) 1.917 2.106 ( 0.609 -0.965 -0.081) 1.144 2.117 ( -0.793 -0.083 -0.010) 0.797 2.140 ( -0.472 -1.436 -0.285) 1.538 2.179 ( 0.150 -1.010 -2.195) 2.421 2.234 ( -1.694 -0.116 2.123) 2.719 2.256 ( -1.441 0.188 2.220) 2.653 2.293 ( 0.798 0.307 -0.671) 1.087 2.312 ( -0.001 -0.621 -0.903) 1.096 2.340 ( 0.775 -0.514 0.642) 1.129 2.346 ( 0.492 -0.283 0.490) 0.750 2.481 ( -0.660 1.028 -0.555) 1.342 2.483 ( 0.722 0.985 -0.760) 1.439 2.590 ( -0.147 0.648 1.039) 1.234 2.600 ( -0.547 -0.283 -0.071) 0.620 2.670 ( 0.999 3.056 2.549) 4.103 2.740 ( 0.317 2.353 -2.629) 3.542 2.749 ( -0.194 1.168 1.030) 1.570 2.762 ( -0.137 2.570 0.739) 2.677 2.786 ( -0.137 4.569 -1.270) 4.744 2.809 ( -0.119 -1.799 -2.168) 2.820 2.911 ( 1.328 -1.815 1.282) 2.589 2.934 ( -0.674 -1.275 -0.558) 1.546 2.975 ( -0.303 1.185 1.749) 2.135 3.005 ( -1.069 4.376 0.830) 4.580 3.022 ( 0.502 -0.629 2.418) 2.548 3.062 ( 1.294 1.261 0.075) 1.809 3.087 ( -0.668 -1.589 -2.321) 2.891 3.124 ( 0.977 0.939 -2.106) 2.504 3.149 ( -1.548 -0.754 0.622) 1.831 3.172 ( 1.999 1.451 -1.677) 2.985 3.189 ( 1.659 0.936 0.723) 2.037 3.213 ( -1.203 -0.053 -0.314) 1.245 3.233 ( 0.667 1.470 1.702) 2.346 3.257 ( -0.514 -0.046 1.938) 2.006 3.273 ( -1.913 0.299 -1.658) 2.549 3.301 ( 0.526 -0.225 -1.804) 1.892 3.431 ( -0.333 -0.182 0.663) 0.764 3.462 ( -0.986 -0.730 -2.149) 2.474 3.486 ( 0.017 2.407 2.366) 3.375 3.533 ( -0.511 1.049 -1.400) 1.822 3.563 ( -0.456 -0.543 -0.415) 0.821 3.576 ( 2.601 -1.663 -1.114) 3.282 3.619 ( 1.021 0.242 1.984) 2.244 3.655 ( -2.296 -1.473 -0.010) 2.728 3.671 ( -1.317 -1.599 -0.134) 2.076 3.680 ( 1.072 1.545 -1.739) 2.561 3.727 ( -0.467 -2.014 2.042) 2.906 3.769 ( 1.489 -1.199 -0.050) 1.913 3.783 ( -2.291 -0.769 2.129) 3.221 3.817 ( 2.919 -0.130 1.904) 3.487 3.827 ( 1.219 0.133 -1.098) 1.646 3.843 ( -2.295 0.088 -0.111) 2.300 3.883 ( -0.461 1.548 3.169) 3.557 3.899 ( 0.610 -0.534 4.082) 4.162 3.942 ( -0.809 -0.076 -0.829) 1.161 3.959 ( 1.259 0.906 -1.235) 1.983 3.977 ( -0.885 -1.183 -0.076) 1.479 4.001 ( -0.145 -0.080 0.328) 0.368 4.015 ( -0.455 1.347 -1.646) 2.175 4.071 ( 0.465 0.313 -4.443) 4.478 4.133 ( 0.445 2.098 1.428) 2.576 4.161 ( -0.093 0.184 -0.922) 0.945 4.551 ( -0.316 1.687 1.027) 2.000 4.560 ( 0.148 0.758 0.941) 1.217 4.583 ( 0.293 2.429 -1.242) 2.744 4.600 ( 0.171 -0.217 -1.834) 1.854 4.799 ( -0.379 0.364 0.841) 0.992 4.815 ( 0.490 -0.533 -0.543) 0.906 4.882 ( -1.774 0.948 1.146) 2.315 4.899 ( 0.919 0.648 0.261) 1.155 4.939 ( 0.250 0.634 1.713) 1.843 4.993 ( 0.201 -1.439 -2.459) 2.856 ======================= Grid point 80 (30/40) ======================= q-point: ( 0.17 0.33 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.515 ( 6.273 8.477 -2.073) 10.748 0.611 ( 8.153 5.305 4.867) 10.877 0.715 ( 2.103 9.716 2.127) 10.166 0.785 ( 4.514 3.055 -1.900) 5.772 0.910 ( -1.255 -1.149 -2.472) 3.001 0.963 ( 1.858 -4.220 -2.897) 5.445 1.001 ( 0.319 -3.759 -3.937) 5.453 1.077 ( 3.625 -6.061 3.104) 7.714 1.109 ( -3.043 -2.781 0.186) 4.127 1.136 ( 0.955 -1.275 -0.549) 1.685 1.173 ( 1.054 -5.157 2.896) 6.008 1.215 ( -1.835 -1.276 0.644) 2.326 1.261 ( -3.271 2.406 -1.619) 4.371 1.304 ( 0.948 1.391 -1.070) 1.995 1.336 ( 3.685 1.438 3.400) 5.216 1.359 ( -1.301 -1.224 -0.322) 1.815 1.437 ( -4.511 3.007 0.362) 5.433 1.475 ( -0.468 -2.411 -0.694) 2.552 1.539 ( -0.823 -4.402 -2.134) 4.961 1.593 ( 0.335 -2.838 1.684) 3.316 1.614 ( -1.118 0.452 3.948) 4.128 1.626 ( 1.630 1.769 -3.160) 3.971 1.645 ( -1.035 -0.858 3.899) 4.124 1.691 ( 3.138 -0.594 -1.808) 3.670 1.740 ( -0.300 -3.866 -1.503) 4.158 1.751 ( 0.893 -4.321 0.846) 4.493 1.780 ( -1.388 -0.741 -3.177) 3.545 1.801 ( 0.833 -1.268 0.274) 1.542 1.850 ( 2.233 0.887 -0.686) 2.499 1.873 ( -1.870 -0.400 2.284) 2.979 1.897 ( 0.522 0.131 0.836) 0.994 1.966 ( 0.687 -1.585 -0.180) 1.737 1.970 ( 1.800 -1.619 -0.538) 2.480 1.975 ( -2.449 -0.859 -1.018) 2.788 2.018 ( 0.762 -1.880 0.696) 2.144 2.052 ( 0.304 -2.303 -1.795) 2.936 2.111 ( 0.181 0.767 -0.820) 1.137 2.132 ( 1.256 -1.005 0.594) 1.715 2.155 ( 1.542 -1.531 0.075) 2.174 2.177 ( 1.450 -0.485 1.249) 1.974 2.216 ( -2.695 2.278 1.746) 3.937 2.257 ( -0.911 -0.752 1.424) 1.850 2.283 ( -0.926 -0.045 1.004) 1.366 2.295 ( -0.387 -1.539 -1.091) 1.926 2.352 ( 0.486 -0.800 -1.107) 1.449 2.363 ( 1.254 0.694 -0.880) 1.682 2.478 ( 0.595 1.455 -0.272) 1.595 2.504 ( 1.820 0.670 0.085) 1.941 2.593 ( -0.386 1.050 0.066) 1.121 2.603 ( 0.196 -0.198 1.223) 1.255 2.691 ( -0.403 3.016 -3.046) 4.305 2.702 ( -0.407 1.186 1.935) 2.306 2.762 ( 0.385 2.522 -0.160) 2.556 2.765 ( -0.303 2.339 0.073) 2.359 2.804 ( 1.404 0.942 -0.294) 1.716 2.814 ( 2.532 1.458 0.322) 2.939 2.896 ( -1.548 0.621 -0.868) 1.880 2.941 ( 0.326 -2.874 -0.398) 2.920 2.963 ( -2.846 2.493 0.494) 3.816 2.987 ( -1.048 0.156 1.108) 1.533 3.039 ( -1.839 -0.815 -3.016) 3.625 3.057 ( -0.429 2.130 2.441) 3.268 3.090 ( -0.333 2.105 -0.631) 2.222 3.096 ( -0.337 -2.883 -1.247) 3.159 3.121 ( -1.687 0.181 0.637) 1.812 3.151 ( -2.565 1.236 -2.855) 4.032 3.185 ( 0.806 1.695 0.376) 1.914 3.194 ( -3.351 0.527 0.967) 3.527 3.219 ( -0.293 0.236 1.372) 1.422 3.253 ( -1.216 0.126 -0.155) 1.232 3.265 ( -0.234 0.078 0.221) 0.331 3.300 ( -0.225 0.480 -0.097) 0.539 3.411 ( -2.547 -1.231 1.066) 3.023 3.431 ( -1.434 0.664 0.367) 1.623 3.469 ( -2.413 2.045 -0.078) 3.164 3.514 ( -3.513 -1.281 -0.516) 3.775 3.542 ( 0.917 -0.472 0.848) 1.335 3.551 ( -0.687 -1.003 -1.122) 1.654 3.612 ( -1.894 -1.123 -0.034) 2.202 3.663 ( -0.526 -2.054 1.915) 2.857 3.682 ( 1.439 1.639 0.224) 2.193 3.706 ( 0.935 -0.400 -1.802) 2.070 3.751 ( 1.535 -1.761 0.690) 2.436 3.770 ( -0.386 1.149 2.653) 2.917 3.798 ( 1.227 -0.470 -1.500) 1.994 3.803 ( -0.024 -2.011 -1.052) 2.270 3.837 ( 0.733 -0.227 -1.323) 1.529 3.877 ( 1.038 -0.140 0.628) 1.222 3.906 ( -0.307 0.906 -2.331) 2.520 3.922 ( 1.938 -0.265 0.432) 2.003 3.951 ( 1.025 1.384 1.623) 2.366 3.965 ( 0.424 1.716 1.376) 2.240 3.985 ( 0.657 -0.066 2.558) 2.642 3.997 ( 0.533 0.524 -1.936) 2.075 4.018 ( 2.716 -0.929 -0.618) 2.936 4.081 ( 2.904 -0.167 -0.409) 2.938 4.124 ( -1.450 2.153 -0.485) 2.640 4.165 ( 0.533 0.044 -0.083) 0.542 4.530 ( -3.610 2.673 0.096) 4.493 4.544 ( -2.345 1.791 -0.300) 2.966 4.566 ( -0.264 -0.294 0.518) 0.651 4.585 ( 0.116 -1.067 -0.632) 1.246 4.815 ( 1.208 0.485 0.344) 1.346 4.844 ( 2.872 -0.651 -0.570) 2.999 4.877 ( -0.318 2.134 1.262) 2.500 4.913 ( 0.919 1.248 -0.579) 1.654 4.978 ( 1.344 -1.307 2.139) 2.845 4.989 ( 2.497 -1.296 -2.257) 3.607 ======================= Grid point 82 (31/40) ======================= q-point: ( 0.33 0.33 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.643 ( 7.659 4.311 -1.062) 8.853 0.770 ( 3.170 6.700 0.224) 7.416 0.785 ( 3.157 4.550 0.215) 5.542 0.820 ( 3.161 6.038 -0.137) 6.817 0.898 ( -0.499 -5.305 5.202) 7.447 0.954 ( 0.332 0.941 -3.980) 4.104 0.968 ( -0.723 -1.955 0.337) 2.111 1.059 ( 0.107 -2.605 -0.912) 2.762 1.126 ( 1.533 -4.374 -1.705) 4.938 1.152 ( -3.781 1.222 1.168) 4.142 1.176 ( 3.302 -2.854 -1.643) 4.663 1.195 ( -0.877 -0.451 -1.975) 2.208 1.248 ( 1.305 -4.552 2.461) 5.337 1.303 ( -0.491 -2.706 0.305) 2.767 1.337 ( 1.939 -1.813 -3.073) 4.061 1.419 ( 1.323 -1.652 2.123) 2.998 1.424 ( -1.071 -1.752 0.779) 2.196 1.494 ( 1.626 2.270 0.344) 2.814 1.519 ( 0.682 0.374 -2.510) 2.628 1.551 ( -3.928 -0.143 1.008) 4.058 1.576 ( -4.812 -2.948 0.562) 5.671 1.592 ( 2.238 0.351 -3.342) 4.038 1.655 ( 0.449 0.228 -1.733) 1.805 1.697 ( -1.497 -5.536 0.607) 5.766 1.719 ( -0.452 -0.771 -2.192) 2.367 1.765 ( 1.329 -1.646 -2.213) 3.062 1.789 ( 1.920 -0.202 0.199) 1.941 1.827 ( -0.885 -3.753 2.168) 4.423 1.852 ( 1.450 -0.994 -0.795) 1.929 1.884 ( 0.108 -0.808 -0.613) 1.020 1.923 ( -0.206 -4.188 2.285) 4.775 1.963 ( 1.079 -0.234 2.165) 2.430 1.976 ( -0.769 0.547 1.503) 1.775 2.007 ( 1.329 -0.183 0.503) 1.432 2.039 ( -0.754 -0.563 3.229) 3.363 2.051 ( 3.046 -1.899 0.390) 3.611 2.105 ( 0.043 -1.077 -1.032) 1.492 2.133 ( -0.478 -2.320 -0.578) 2.439 2.174 ( -1.320 3.203 -0.966) 3.596 2.211 ( 1.592 0.800 2.293) 2.904 2.219 ( 0.502 0.521 1.409) 1.584 2.240 ( -1.327 -0.174 -1.857) 2.289 2.271 ( 0.732 0.147 2.107) 2.236 2.309 ( -0.606 0.090 -1.911) 2.007 2.351 ( 1.382 -0.591 1.946) 2.458 2.363 ( -0.200 0.489 -0.800) 0.959 2.480 ( 0.236 2.115 -1.054) 2.374 2.525 ( 0.331 1.397 -0.289) 1.465 2.597 ( 0.635 1.784 0.214) 1.906 2.611 ( -0.728 -0.626 0.619) 1.142 2.670 ( 0.465 3.331 -0.730) 3.442 2.712 ( -0.887 -0.761 1.702) 2.065 2.746 ( -0.141 1.800 -1.816) 2.561 2.775 ( 1.529 2.537 -0.470) 3.000 2.820 ( 1.185 3.172 -1.320) 3.635 2.865 ( 1.211 -0.157 0.407) 1.287 2.877 ( -0.062 -1.051 1.346) 1.709 2.895 ( -1.851 -0.404 -3.718) 4.173 2.934 ( -3.422 0.913 -2.642) 4.419 2.943 ( -2.139 1.927 1.663) 3.325 2.983 ( -0.404 0.711 0.820) 1.158 3.042 ( -3.502 1.437 1.894) 4.232 3.063 ( -0.980 0.666 0.739) 1.396 3.096 ( -0.592 0.643 2.396) 2.550 3.119 ( -0.004 1.138 -0.600) 1.287 3.140 ( -0.522 -0.604 1.176) 1.421 3.154 ( 0.893 0.867 -1.159) 1.701 3.203 ( -0.817 -0.791 1.137) 1.608 3.215 ( -1.560 -1.986 -0.192) 2.533 3.227 ( 1.066 0.727 -0.199) 1.306 3.263 ( -0.335 -1.842 -0.079) 1.874 3.277 ( -2.152 -0.941 -0.081) 2.350 3.386 ( -0.591 0.949 0.043) 1.119 3.403 ( -2.708 1.151 -0.610) 3.005 3.425 ( -2.588 -0.154 1.967) 3.254 3.473 ( -0.470 -2.353 -0.471) 2.445 3.527 ( -1.009 -0.702 -2.246) 2.560 3.575 ( 0.773 -1.539 0.166) 1.730 3.588 ( -0.927 -1.074 0.351) 1.461 3.631 ( -2.404 0.324 -0.019) 2.426 3.682 ( 0.662 2.192 -1.028) 2.510 3.735 ( 0.903 0.853 1.034) 1.616 3.758 ( -0.148 0.540 -0.440) 0.712 3.780 ( 0.460 -1.418 -0.697) 1.645 3.790 ( -0.183 -0.463 -0.074) 0.503 3.802 ( 0.259 -2.207 -0.487) 2.275 3.848 ( 0.875 -0.117 -1.821) 2.024 3.872 ( 0.260 0.827 -0.306) 0.919 3.902 ( 0.688 -0.640 1.048) 1.407 3.942 ( 0.726 1.137 -2.218) 2.596 3.957 ( -0.164 1.156 -0.183) 1.182 3.991 ( 1.323 -1.379 -0.335) 1.941 4.027 ( 1.826 0.874 2.484) 3.205 4.032 ( 1.079 1.913 1.981) 2.958 4.080 ( 3.997 0.110 -0.056) 3.999 4.101 ( -0.142 1.488 -0.320) 1.528 4.115 ( 0.830 0.141 0.085) 0.847 4.160 ( -0.683 -1.047 -0.474) 1.337 4.477 ( -2.211 1.898 0.377) 2.938 4.496 ( -2.840 1.344 0.618) 3.202 4.569 ( 0.336 -0.715 0.067) 0.793 4.585 ( 0.030 -1.587 -0.047) 1.588 4.836 ( 0.868 0.541 0.050) 1.024 4.869 ( 0.750 -0.558 -0.655) 1.141 4.898 ( 1.167 2.332 0.587) 2.673 4.921 ( 0.951 2.283 -0.826) 2.607 5.012 ( 1.867 -1.846 -0.199) 2.634 5.024 ( 1.516 -2.290 0.445) 2.782 ======================= Grid point 83 (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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.713 ( -2.405 1.714 -1.516) 3.319 0.731 ( -1.255 2.055 -1.677) 2.934 0.793 ( 2.353 1.287 0.033) 2.682 0.822 ( -2.168 2.628 -1.311) 3.650 0.945 ( -0.706 0.148 1.152) 1.359 0.969 ( 2.566 -3.793 -0.411) 4.598 1.019 ( 2.202 3.628 4.936) 6.510 1.108 ( -2.015 1.440 3.499) 4.287 1.118 ( 3.414 -1.003 1.611) 3.906 1.140 ( 1.281 -0.715 -0.408) 1.523 1.158 ( -1.213 -0.653 -3.085) 3.378 1.207 ( 2.410 0.104 -1.546) 2.865 1.247 ( -0.954 -2.995 -0.731) 3.227 1.293 ( -1.483 1.050 -3.645) 4.072 1.355 ( 0.463 -3.663 -0.297) 3.704 1.382 ( -1.248 -4.828 -2.100) 5.411 1.441 ( -2.688 0.380 1.927) 3.329 1.459 ( 0.649 -1.314 -0.355) 1.508 1.484 ( -4.768 -3.037 2.187) 6.062 1.513 ( 2.679 -1.286 -2.649) 3.981 1.555 ( 3.453 -0.990 -0.994) 3.728 1.591 ( -2.124 -1.839 -3.211) 4.266 1.671 ( 0.749 -2.744 1.021) 3.022 1.691 ( -0.582 -3.865 -0.594) 3.954 1.716 ( 1.373 -0.005 -0.391) 1.427 1.747 ( -1.102 0.360 -2.069) 2.372 1.813 ( 1.490 -3.700 0.327) 4.003 1.840 ( -1.210 -2.252 -1.639) 3.037 1.865 ( 3.702 0.224 3.233) 4.919 1.880 ( -1.219 -0.529 1.239) 1.817 1.949 ( -3.029 0.366 1.993) 3.644 1.971 ( -0.146 -1.628 0.406) 1.684 1.975 ( 1.920 -1.158 1.867) 2.918 2.019 ( -1.179 0.298 -2.441) 2.727 2.066 ( -2.303 0.484 1.850) 2.993 2.085 ( -0.009 -0.178 1.560) 1.570 2.098 ( 2.133 -1.058 0.356) 2.407 2.137 ( 0.142 -0.015 -1.796) 1.801 2.156 ( 1.361 -2.032 1.670) 2.962 2.193 ( -1.428 -0.987 -1.221) 2.123 2.235 ( -0.880 0.429 0.438) 1.072 2.252 ( 1.253 0.216 -0.504) 1.368 2.279 ( -1.545 0.125 1.221) 1.974 2.304 ( 0.311 -0.685 -0.078) 0.756 2.365 ( 1.400 2.087 1.538) 2.946 2.383 ( -0.423 1.632 0.533) 1.769 2.479 ( 1.287 1.323 -0.151) 1.852 2.508 ( -0.748 0.817 -1.754) 2.074 2.599 ( -0.894 1.323 0.329) 1.630 2.607 ( 0.179 1.612 -0.207) 1.635 2.696 ( 1.886 1.670 1.485) 2.924 2.701 ( -1.379 0.222 1.661) 2.170 2.735 ( 0.523 1.353 -1.867) 2.364 2.778 ( -1.361 0.245 -4.263) 4.482 2.821 ( 1.465 0.773 -0.489) 1.727 2.827 ( -0.757 -0.460 -1.085) 1.400 2.864 ( -0.447 1.774 0.085) 1.832 2.878 ( 0.306 0.826 0.141) 0.892 2.904 ( 0.540 3.921 0.677) 4.015 2.946 ( -0.081 2.760 -1.762) 3.276 3.013 ( -1.020 -1.082 3.712) 3.999 3.039 ( 2.567 -0.844 3.038) 4.066 3.079 ( 0.551 1.070 1.696) 2.080 3.089 ( -1.256 1.499 1.203) 2.296 3.120 ( -1.352 -1.682 -1.451) 2.601 3.131 ( 1.299 3.061 -0.608) 3.380 3.163 ( -1.429 0.328 0.495) 1.547 3.181 ( -0.381 -1.171 2.147) 2.475 3.215 ( -0.916 -1.004 -2.202) 2.588 3.233 ( 2.414 -2.117 -1.516) 3.551 3.265 ( 0.033 -1.723 1.423) 2.235 3.274 ( 1.594 -1.781 0.885) 2.549 3.353 ( -1.416 -0.454 -0.796) 1.687 3.378 ( -1.317 -0.046 -1.222) 1.797 3.414 ( 0.269 2.460 2.075) 3.229 3.468 ( 1.080 1.707 -2.772) 3.430 3.509 ( 0.216 -1.465 1.040) 1.810 3.559 ( -0.535 -1.123 -1.769) 2.162 3.576 ( 0.010 -1.641 0.013) 1.641 3.591 ( -1.240 0.334 -1.245) 1.789 3.704 ( -0.061 -0.656 1.281) 1.441 3.728 ( -0.372 0.053 0.093) 0.387 3.767 ( 0.128 -0.367 -0.672) 0.777 3.776 ( 0.721 0.838 -0.877) 1.411 3.795 ( -0.103 -0.179 1.485) 1.500 3.822 ( 0.765 -1.537 0.543) 1.801 3.833 ( 0.388 -1.384 -1.578) 2.135 3.865 ( -0.201 -1.184 -2.207) 2.513 3.910 ( -0.883 1.565 1.012) 2.063 3.932 ( 0.487 0.577 -0.437) 0.872 3.966 ( 0.496 0.964 0.483) 1.187 3.995 ( -0.522 0.106 -1.069) 1.194 4.049 ( -1.066 1.507 2.139) 2.825 4.066 ( 0.226 1.303 1.027) 1.674 4.104 ( -0.488 1.758 -0.071) 1.826 4.111 ( 0.505 0.991 -0.029) 1.113 4.136 ( -1.226 -1.529 -0.144) 1.965 4.141 ( 2.001 -0.966 -0.607) 2.303 4.469 ( 0.263 1.472 0.665) 1.636 4.472 ( -0.255 1.153 0.462) 1.268 4.574 ( -0.457 -1.068 0.418) 1.235 4.584 ( 0.492 -1.597 -0.425) 1.724 4.845 ( -0.032 0.223 0.414) 0.471 4.865 ( -0.117 -0.262 -1.071) 1.109 4.908 ( -0.805 2.362 0.702) 2.592 4.929 ( 1.067 2.814 -1.157) 3.224 5.025 ( -1.376 -2.409 1.031) 2.960 5.043 ( 1.153 -2.264 -0.668) 2.627 ======================= Grid point 85 (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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.612 ( -4.762 8.080 1.767) 9.544 0.692 ( -4.968 5.755 1.036) 7.673 0.780 ( -3.026 2.246 2.311) 4.421 0.888 ( 4.431 -0.119 -1.109) 4.569 0.903 ( -0.452 -2.835 -0.896) 3.008 1.001 ( -2.916 -6.469 -1.378) 7.228 1.025 ( -3.510 3.440 -3.930) 6.293 1.064 ( -1.715 -3.166 -4.238) 5.561 1.079 ( -0.293 -3.357 2.843) 4.409 1.149 ( -1.578 2.178 0.992) 2.867 1.166 ( -0.918 -0.430 -1.579) 1.877 1.213 ( 1.197 1.343 -0.710) 1.934 1.250 ( -0.440 0.532 0.661) 0.955 1.262 ( 0.457 0.461 1.866) 1.975 1.319 ( -1.396 -3.501 -0.158) 3.772 1.385 ( 1.407 -3.347 3.172) 4.821 1.438 ( 0.082 -1.361 1.781) 2.243 1.466 ( -3.032 -2.285 -0.854) 3.892 1.506 ( 3.670 -4.405 0.593) 5.764 1.517 ( 1.942 2.214 -0.801) 3.052 1.556 ( 2.133 0.842 1.197) 2.587 1.617 ( -2.742 1.025 -0.538) 2.976 1.654 ( 1.867 -1.505 -0.943) 2.577 1.683 ( 0.636 -4.075 -0.434) 4.147 1.708 ( -0.851 -2.750 1.066) 3.070 1.742 ( 1.127 -2.182 0.736) 2.564 1.792 ( -0.373 -0.734 -3.337) 3.437 1.816 ( -0.701 -3.407 0.733) 3.555 1.863 ( -1.677 -2.503 0.157) 3.017 1.888 ( -2.721 0.316 -0.910) 2.886 1.955 ( -0.057 -1.569 1.669) 2.291 1.986 ( 2.413 1.684 -0.772) 3.042 1.992 ( -1.175 0.741 0.397) 1.445 2.041 ( -0.583 -2.013 -0.513) 2.157 2.051 ( 2.716 -0.739 2.573) 3.814 2.085 ( -0.553 -1.077 -1.252) 1.741 2.101 ( -1.269 -1.906 -1.699) 2.852 2.135 ( 0.768 1.109 1.450) 1.980 2.154 ( -0.900 -2.123 -2.119) 3.132 2.202 ( 0.889 -0.993 1.613) 2.093 2.212 ( -1.003 0.798 1.504) 1.976 2.263 ( 0.422 0.956 -1.044) 1.477 2.271 ( -2.287 -1.157 2.432) 3.534 2.296 ( 0.016 -0.327 -0.812) 0.876 2.356 ( -1.154 1.081 -0.726) 1.740 2.390 ( -0.901 0.477 -0.762) 1.273 2.482 ( 0.391 1.173 -1.542) 1.976 2.508 ( 0.275 1.180 0.995) 1.568 2.593 ( -0.588 1.314 0.788) 1.641 2.603 ( -0.099 0.915 0.634) 1.118 2.687 ( -1.863 1.848 -1.893) 3.235 2.706 ( 0.368 2.003 1.142) 2.335 2.758 ( 0.272 2.828 -0.129) 2.844 2.774 ( 1.858 -1.520 -0.487) 2.449 2.784 ( 1.047 -0.960 0.827) 1.643 2.828 ( 0.755 3.071 -0.425) 3.191 2.869 ( -0.338 2.713 1.013) 2.915 2.899 ( 0.234 1.495 -2.047) 2.546 2.921 ( 2.515 -1.296 0.106) 2.831 2.980 ( 3.449 1.892 -1.085) 4.081 2.996 ( -0.598 1.024 0.223) 1.207 3.054 ( -1.401 -2.222 0.511) 2.677 3.076 ( -2.164 2.824 0.247) 3.566 3.109 ( 0.191 1.207 1.228) 1.732 3.123 ( 1.022 1.952 0.531) 2.267 3.130 ( 1.729 0.476 -1.017) 2.061 3.166 ( 0.733 -0.979 -1.991) 2.337 3.209 ( 0.712 -0.882 0.371) 1.193 3.224 ( 2.324 -0.241 1.057) 2.565 3.236 ( 0.270 -0.195 0.192) 0.385 3.282 ( 1.359 -2.697 -1.284) 3.282 3.291 ( 1.203 -2.688 -1.493) 3.301 3.355 ( 0.771 1.841 1.727) 2.639 3.380 ( 1.933 -1.025 1.187) 2.489 3.439 ( 1.447 1.121 0.537) 1.908 3.484 ( 2.970 2.852 -1.428) 4.358 3.530 ( 0.714 -1.866 -1.030) 2.247 3.541 ( 0.648 -0.573 1.352) 1.605 3.578 ( 0.855 -0.173 0.095) 0.877 3.603 ( 1.106 -1.326 1.752) 2.460 3.697 ( -1.698 -0.075 0.087) 1.702 3.716 ( -0.704 -0.840 -0.600) 1.250 3.758 ( -0.078 -0.126 1.099) 1.109 3.787 ( 0.962 1.191 -1.843) 2.396 3.803 ( -2.009 -1.253 0.052) 2.369 3.818 ( 0.494 -0.657 -0.615) 1.027 3.819 ( -0.325 -1.439 0.593) 1.590 3.842 ( -0.745 -0.288 -0.800) 1.131 3.912 ( -0.923 0.872 0.418) 1.337 3.927 ( -1.546 -0.143 0.041) 1.553 3.961 ( -0.533 -0.063 -0.530) 0.754 3.974 ( -0.939 -0.137 1.118) 1.467 4.034 ( -2.787 2.043 0.908) 3.573 4.065 ( -1.122 1.041 0.053) 1.531 4.082 ( -1.173 1.917 -0.501) 2.303 4.094 ( -1.956 0.106 0.274) 1.978 4.133 ( 0.863 0.996 -0.560) 1.432 4.157 ( 0.616 -1.808 -0.470) 1.967 4.485 ( 1.963 2.267 -0.058) 2.999 4.507 ( 2.872 1.355 -0.024) 3.176 4.565 ( -0.770 -0.186 0.283) 0.841 4.592 ( 0.671 -2.138 -0.357) 2.270 4.843 ( -1.317 0.015 0.554) 1.429 4.847 ( -0.646 -0.179 -0.338) 0.751 4.893 ( -1.573 2.276 0.691) 2.852 4.929 ( 0.276 2.648 -1.044) 2.860 4.990 ( -3.616 -1.811 0.926) 4.149 5.045 ( -0.322 -2.329 -0.565) 2.418 ======================= Grid point 86 (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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.542 ( -3.372 10.301 -3.521) 11.397 0.679 ( -2.888 9.160 1.072) 9.664 0.713 ( -4.403 5.537 2.542) 7.517 0.798 ( -5.013 1.438 -2.525) 5.794 0.866 ( -1.957 0.582 -3.419) 3.983 0.946 ( -2.792 -2.173 3.085) 4.694 0.985 ( 1.039 -5.096 -4.611) 6.951 1.021 ( -2.279 -3.265 5.890) 7.110 1.109 ( -0.341 -2.504 1.155) 2.779 1.130 ( -1.150 -3.397 -0.439) 3.613 1.194 ( -1.034 1.931 3.279) 3.943 1.218 ( 1.945 -1.687 -0.944) 2.742 1.240 ( -1.265 -4.316 0.204) 4.502 1.258 ( 3.169 -0.863 -0.567) 3.333 1.356 ( 1.998 -0.059 -0.263) 2.016 1.398 ( -1.498 -1.409 -0.624) 2.149 1.435 ( -0.341 -2.312 2.815) 3.659 1.458 ( 0.817 1.481 -0.558) 1.781 1.511 ( 1.942 0.810 -0.005) 2.104 1.581 ( 0.938 -2.942 1.439) 3.406 1.616 ( -1.506 0.202 0.965) 1.800 1.621 ( 2.918 -0.290 1.825) 3.454 1.656 ( 1.818 -1.805 0.597) 2.630 1.691 ( -0.441 -1.005 -0.493) 1.203 1.716 ( -1.463 -1.935 -0.822) 2.561 1.739 ( -0.374 -1.484 -0.564) 1.631 1.755 ( -0.296 -3.461 0.121) 3.476 1.821 ( -0.149 -1.499 0.610) 1.625 1.865 ( 2.239 0.241 -0.735) 2.369 1.897 ( 1.644 -0.904 1.311) 2.289 1.916 ( -1.938 -3.512 -0.341) 4.026 1.957 ( -2.472 -0.330 -0.930) 2.662 2.001 ( -1.860 -2.056 -2.152) 3.510 2.009 ( -0.443 -1.978 -5.411) 5.778 2.029 ( -0.099 -0.910 -0.911) 1.291 2.059 ( 0.146 -0.780 -0.725) 1.075 2.096 ( -0.507 -1.207 0.436) 1.380 2.141 ( -0.537 -1.571 -0.070) 1.662 2.164 ( 0.083 2.782 1.435) 3.131 2.197 ( -2.047 0.871 -1.530) 2.700 2.238 ( 0.763 0.167 2.092) 2.234 2.252 ( -0.694 -0.640 2.427) 2.604 2.264 ( 0.857 1.337 -1.479) 2.170 2.309 ( 1.482 -0.788 0.261) 1.699 2.340 ( -1.182 -0.376 0.839) 1.498 2.344 ( -1.263 -1.697 -1.386) 2.529 2.482 ( 0.586 1.494 -0.705) 1.753 2.503 ( -1.213 0.869 0.190) 1.504 2.587 ( -0.656 1.367 0.784) 1.706 2.612 ( -0.459 -0.630 0.686) 1.039 2.650 ( -1.158 3.419 0.156) 3.613 2.731 ( 0.553 3.619 0.445) 3.688 2.738 ( -0.068 1.322 0.149) 1.332 2.776 ( 0.766 0.036 -1.020) 1.276 2.814 ( 0.291 5.603 -2.306) 6.066 2.845 ( -2.295 -3.334 -1.284) 4.246 2.877 ( 1.077 -0.594 0.404) 1.295 2.899 ( 2.473 -1.018 4.258) 5.028 2.964 ( 1.108 2.086 1.308) 2.700 2.989 ( -0.051 1.149 -0.976) 1.508 3.014 ( 2.132 0.818 -2.040) 3.062 3.060 ( -0.251 2.310 0.307) 2.343 3.088 ( 0.888 1.203 2.597) 2.997 3.114 ( 0.979 1.724 0.299) 2.005 3.127 ( 1.963 -1.452 -2.125) 3.237 3.139 ( 1.944 -0.372 -0.962) 2.201 3.191 ( 0.530 2.607 0.191) 2.668 3.199 ( 0.525 0.401 -1.156) 1.331 3.226 ( -0.009 -0.442 0.516) 0.680 3.256 ( -0.348 -2.011 -0.859) 2.215 3.295 ( 1.960 -1.733 -1.856) 3.208 3.305 ( 0.226 -1.017 0.025) 1.042 3.403 ( 2.478 2.041 1.266) 3.451 3.430 ( 1.824 0.011 1.889) 2.626 3.492 ( 3.848 -0.094 -1.113) 4.007 3.516 ( 2.256 -2.415 -2.105) 3.918 3.531 ( 1.406 1.625 0.335) 2.175 3.567 ( -0.080 -0.211 -0.857) 0.886 3.594 ( 0.302 -0.753 0.829) 1.160 3.649 ( 1.464 0.246 2.820) 3.186 3.676 ( 0.364 0.206 0.693) 0.809 3.717 ( -0.993 0.376 0.405) 1.136 3.752 ( -3.018 -0.518 -1.059) 3.240 3.764 ( -1.266 -0.353 0.809) 1.543 3.765 ( -0.364 -1.113 0.499) 1.273 3.808 ( -0.820 -1.411 -1.262) 2.063 3.826 ( 0.626 0.721 0.297) 1.000 3.843 ( -0.225 -0.378 2.809) 2.843 3.878 ( -2.666 -0.875 1.176) 3.042 3.893 ( -2.332 0.760 1.182) 2.723 3.961 ( -0.842 1.222 0.348) 1.524 3.968 ( -0.946 -0.496 -0.762) 1.312 3.989 ( -1.204 -0.641 0.456) 1.438 4.026 ( -2.231 0.025 -1.048) 2.464 4.047 ( -1.197 1.763 -1.180) 2.435 4.102 ( 1.141 3.069 0.314) 3.290 4.119 ( -0.475 -0.323 -2.362) 2.431 4.165 ( 0.243 -0.853 0.206) 0.911 4.528 ( 2.673 2.879 0.081) 3.929 4.543 ( 0.654 1.730 0.231) 1.864 4.569 ( 1.640 0.847 -0.519) 1.917 4.600 ( 1.145 -1.800 -1.000) 2.356 4.816 ( -1.973 0.500 0.400) 2.074 4.831 ( -1.478 -0.317 0.195) 1.525 4.883 ( -0.337 1.243 0.968) 1.611 4.914 ( -1.341 0.716 -0.687) 1.668 4.940 ( -2.667 0.728 1.493) 3.142 5.022 ( -0.943 -2.057 -1.400) 2.661 ======================= Grid point 87 (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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.619 ( 0.597 -0.822 -2.799) 2.978 0.619 ( 0.597 0.822 -2.799) 2.978 0.793 ( -0.152 -2.345 -1.837) 2.983 0.793 ( -0.152 2.345 -1.837) 2.983 0.860 ( 1.602 -0.442 0.090) 1.665 0.860 ( 1.602 0.442 0.090) 1.665 0.958 ( -1.439 -2.337 1.764) 3.262 0.958 ( -1.439 2.337 1.763) 3.262 1.075 ( -1.814 -2.042 1.466) 3.100 1.075 ( -1.814 2.042 1.466) 3.100 1.226 ( -2.072 -0.682 3.083) 3.777 1.226 ( -2.072 0.682 3.083) 3.777 1.269 ( 4.545 -4.166 -1.108) 6.264 1.269 ( 4.545 4.166 -1.108) 6.264 1.365 ( 0.198 -4.025 1.774) 4.403 1.365 ( 0.198 4.025 1.774) 4.403 1.472 ( -0.682 -4.923 -2.823) 5.716 1.472 ( -0.682 4.923 -2.823) 5.716 1.567 ( -0.298 -2.920 3.294) 4.412 1.567 ( -0.298 2.920 3.294) 4.412 1.601 ( -0.928 -2.744 -0.064) 2.897 1.601 ( -0.928 2.744 -0.064) 2.897 1.643 ( -1.274 -1.755 0.836) 2.324 1.643 ( -1.274 1.755 0.836) 2.324 1.696 ( 0.961 -2.837 -2.076) 3.645 1.696 ( 0.961 2.837 -2.076) 3.645 1.782 ( 2.541 -2.279 0.029) 3.413 1.782 ( 2.541 2.279 0.029) 3.413 1.877 ( -2.758 -1.486 0.220) 3.141 1.877 ( -2.758 1.486 0.220) 3.141 1.916 ( 1.282 -2.848 -3.055) 4.369 1.916 ( 1.282 2.848 -3.055) 4.369 1.978 ( 1.841 -1.592 1.653) 2.942 1.978 ( 1.841 1.592 1.653) 2.942 2.007 ( -1.167 -1.306 -0.804) 1.928 2.007 ( -1.167 1.306 -0.804) 1.928 2.111 ( 0.103 -0.747 0.841) 1.129 2.111 ( 0.103 0.747 0.841) 1.129 2.149 ( -0.692 -1.793 -2.991) 3.555 2.149 ( -0.692 1.793 -2.991) 3.555 2.246 ( -1.440 -0.918 2.852) 3.324 2.246 ( -1.440 0.918 2.852) 3.324 2.296 ( -0.648 -0.511 -1.181) 1.441 2.296 ( -0.648 0.511 -1.181) 1.441 2.340 ( 1.682 -0.346 0.226) 1.732 2.340 ( 1.682 0.346 0.226) 1.732 2.492 ( 0.081 -0.152 -0.627) 0.651 2.492 ( 0.081 0.152 -0.627) 0.651 2.597 ( -0.570 -0.175 0.677) 0.902 2.597 ( -0.570 0.175 0.677) 0.902 2.731 ( 1.229 -2.630 0.058) 2.903 2.731 ( 1.229 2.630 0.058) 2.903 2.766 ( -0.942 -1.188 -0.071) 1.517 2.766 ( -0.942 1.188 -0.071) 1.517 2.835 ( 0.318 -2.140 -0.465) 2.213 2.835 ( 0.318 2.140 -0.465) 2.213 2.897 ( -0.062 -1.772 0.564) 1.860 2.897 ( -0.062 1.772 0.564) 1.860 3.001 ( 0.452 -1.634 -1.260) 2.113 3.001 ( 0.452 1.634 -1.260) 2.113 3.046 ( 0.555 -0.562 -0.259) 0.831 3.046 ( 0.555 0.562 -0.259) 0.831 3.102 ( -1.191 -2.765 0.021) 3.010 3.102 ( -1.191 2.765 0.021) 3.010 3.173 ( 1.224 -2.164 0.371) 2.513 3.173 ( 1.224 2.164 0.371) 2.513 3.220 ( 0.682 -1.892 0.410) 2.052 3.220 ( 0.682 1.892 0.410) 2.052 3.246 ( -1.509 -0.179 1.840) 2.386 3.246 ( -1.509 0.179 1.840) 2.386 3.281 ( 0.458 -1.302 -1.336) 1.921 3.281 ( 0.458 1.302 -1.336) 1.921 3.444 ( -0.398 -1.292 -0.853) 1.599 3.444 ( -0.398 1.292 -0.853) 1.599 3.530 ( 0.669 -1.527 0.718) 1.815 3.530 ( 0.669 1.527 0.718) 1.815 3.571 ( -0.088 -0.973 -0.837) 1.286 3.571 ( -0.088 0.973 -0.837) 1.286 3.609 ( -1.224 -1.381 0.274) 1.865 3.609 ( -1.224 1.381 0.274) 1.865 3.673 ( -0.351 -1.428 0.576) 1.579 3.673 ( -0.351 1.428 0.576) 1.579 3.732 ( 0.949 -1.910 -2.041) 2.952 3.732 ( 0.949 1.910 -2.041) 2.952 3.801 ( -0.172 -1.462 2.833) 3.192 3.801 ( -0.172 1.462 2.833) 3.192 3.839 ( 0.836 -0.910 0.656) 1.399 3.839 ( 0.836 0.910 0.656) 1.399 3.896 ( -0.647 -0.350 1.866) 2.006 3.896 ( -0.647 0.350 1.866) 2.006 3.950 ( -0.602 -0.766 -0.538) 1.113 3.950 ( -0.602 0.766 -0.538) 1.113 3.984 ( 0.188 -1.341 1.435) 1.973 3.984 ( 0.188 1.341 1.435) 1.973 4.053 ( 0.065 -1.865 -3.467) 3.937 4.053 ( 0.065 1.865 -3.467) 3.937 4.162 ( 0.275 -0.623 0.074) 0.685 4.162 ( 0.275 0.623 0.074) 0.685 4.565 ( 0.011 -0.402 0.059) 0.406 4.565 ( 0.011 0.402 0.059) 0.406 4.607 ( 0.082 -0.098 -0.666) 0.679 4.607 ( 0.082 0.098 -0.666) 0.679 4.806 ( 0.003 -0.400 0.089) 0.410 4.806 ( 0.003 0.400 0.089) 0.410 4.898 ( -0.399 -0.605 1.357) 1.539 4.898 ( -0.399 0.605 1.357) 1.539 4.963 ( 0.310 -1.610 -1.185) 2.023 4.963 ( 0.310 1.610 -1.185) 2.023 ======================= Grid point 89 (36/40) ======================= q-point: ( 0.17 -0.50 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.669 ( 6.238 -5.026 -0.547) 8.029 0.669 ( 6.238 5.026 -0.547) 8.029 0.806 ( 1.963 -6.598 0.725) 6.922 0.806 ( 1.963 6.598 0.725) 6.922 0.892 ( 3.755 -4.901 -1.894) 6.458 0.892 ( 3.755 4.901 -1.894) 6.458 0.967 ( -0.330 -4.748 1.255) 4.922 0.967 ( -0.330 4.748 1.255) 4.922 1.099 ( 0.973 -1.767 1.831) 2.724 1.099 ( 0.973 1.767 1.831) 2.724 1.161 ( -2.959 -3.082 -0.408) 4.292 1.161 ( -2.959 3.082 -0.408) 4.292 1.310 ( -0.809 -1.020 -2.833) 3.117 1.310 ( -0.809 1.020 -2.833) 3.117 1.365 ( -0.065 -1.609 0.265) 1.632 1.365 ( -0.065 1.609 0.265) 1.632 1.448 ( -1.086 -2.138 -0.270) 2.413 1.448 ( -1.086 2.138 -0.270) 2.413 1.524 ( -1.054 -4.152 2.303) 4.863 1.524 ( -1.054 4.152 2.303) 4.863 1.618 ( -1.443 -1.922 1.909) 3.069 1.618 ( -1.443 1.922 1.909) 3.069 1.674 ( 0.232 -1.035 -3.053) 3.232 1.674 ( 0.232 1.035 -3.053) 3.232 1.725 ( 3.600 -1.481 1.368) 4.126 1.725 ( 3.600 1.481 1.368) 4.126 1.765 ( -0.273 -1.158 -0.488) 1.285 1.765 ( -0.273 1.158 -0.488) 1.285 1.865 ( -1.706 -0.519 -1.378) 2.254 1.865 ( -1.706 0.519 -1.378) 2.254 1.922 ( 2.792 -2.063 0.930) 3.593 1.922 ( 2.792 2.063 0.930) 3.593 1.970 ( -1.068 -1.005 -1.406) 2.032 1.970 ( -1.068 1.005 -1.406) 2.032 2.007 ( 0.196 -0.852 0.291) 0.921 2.007 ( 0.196 0.852 0.291) 0.921 2.116 ( 0.055 -0.663 -0.365) 0.758 2.116 ( 0.055 0.663 -0.365) 0.758 2.162 ( 2.422 -1.199 1.269) 2.986 2.162 ( 2.422 1.199 1.269) 2.986 2.247 ( -1.716 -0.567 2.566) 3.138 2.247 ( -1.716 0.567 2.566) 3.138 2.276 ( -0.636 -0.277 0.046) 0.695 2.276 ( -0.636 0.277 0.046) 0.695 2.355 ( 1.370 -0.906 -1.921) 2.527 2.355 ( 1.370 0.906 -1.921) 2.527 2.504 ( 1.547 -0.893 -0.149) 1.792 2.504 ( 1.547 0.893 -0.149) 1.792 2.600 ( -0.147 -0.217 0.996) 1.029 2.600 ( -0.147 0.217 0.996) 1.029 2.719 ( -0.882 -1.109 -0.951) 1.706 2.719 ( -0.882 1.109 -0.951) 1.706 2.785 ( 1.239 -1.721 0.374) 2.153 2.785 ( 1.239 1.721 0.374) 2.153 2.836 ( 0.662 -2.283 -0.190) 2.385 2.836 ( 0.662 2.283 -0.190) 2.385 2.901 ( 0.084 -1.051 -0.504) 1.169 2.901 ( 0.084 1.051 -0.504) 1.169 2.975 ( -1.563 -1.024 -0.300) 1.893 2.975 ( -1.563 1.024 -0.300) 1.893 3.037 ( -1.679 -2.297 -0.719) 2.935 3.037 ( -1.679 2.297 -0.719) 2.935 3.103 ( -0.118 -1.715 1.638) 2.374 3.103 ( -0.118 1.715 1.638) 2.374 3.151 ( -1.567 -2.472 -1.709) 3.389 3.151 ( -1.567 2.472 -1.709) 3.389 3.209 ( -1.722 -1.627 -0.749) 2.484 3.209 ( -1.722 1.627 -0.749) 2.484 3.242 ( -1.717 -1.916 2.392) 3.513 3.242 ( -1.717 1.916 2.392) 3.513 3.275 ( -0.249 -1.766 -1.058) 2.073 3.275 ( -0.249 1.766 -1.058) 2.073 3.415 ( -2.032 -1.440 0.322) 2.511 3.415 ( -2.032 1.440 0.322) 2.511 3.508 ( -2.583 -0.341 -1.526) 3.019 3.508 ( -2.583 0.341 -1.526) 3.019 3.542 ( -1.461 -1.343 0.779) 2.132 3.542 ( -1.461 1.343 0.779) 2.132 3.605 ( -0.615 -2.550 1.876) 3.225 3.605 ( -0.615 2.550 1.876) 3.225 3.708 ( 1.397 -1.750 0.486) 2.292 3.708 ( 1.397 1.750 0.486) 2.292 3.744 ( 2.451 -2.524 -1.301) 3.751 3.744 ( 2.451 2.524 -1.301) 3.751 3.801 ( -0.899 -1.066 -0.110) 1.399 3.801 ( -0.899 1.066 -0.110) 1.399 3.850 ( 0.334 -1.690 -0.659) 1.845 3.850 ( 0.334 1.690 -0.659) 1.845 3.922 ( 1.533 -0.349 -0.239) 1.590 3.922 ( 1.533 0.349 -0.239) 1.590 3.966 ( 1.689 -0.847 2.745) 3.332 3.966 ( 1.689 0.847 2.745) 3.332 3.991 ( -0.241 -0.170 -0.930) 0.975 3.991 ( -0.241 0.170 -0.930) 0.975 4.052 ( 2.528 -2.620 -0.431) 3.667 4.052 ( 2.528 2.620 -0.431) 3.667 4.158 ( -0.470 -1.049 -0.439) 1.230 4.158 ( -0.470 1.049 -0.439) 1.230 4.561 ( -2.850 -0.186 0.027) 2.857 4.561 ( -2.850 0.186 0.027) 2.857 4.568 ( -0.924 -0.630 -0.123) 1.125 4.568 ( -0.924 0.630 -0.123) 1.125 4.828 ( 1.881 -0.814 -0.029) 2.049 4.828 ( 1.881 0.814 -0.029) 2.049 4.916 ( 1.102 -1.411 0.720) 1.929 4.916 ( 1.102 1.411 0.720) 1.929 4.968 ( 1.335 -0.657 -0.590) 1.600 4.968 ( 1.335 0.657 -0.590) 1.600 ======================= Grid point 93 (37/40) ======================= q-point: ( 0.33 -0.50 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.738 ( -0.055 -5.857 0.891) 5.925 0.738 ( -0.055 5.857 0.891) 5.925 0.853 ( 2.606 -3.675 -0.455) 4.528 0.853 ( 2.606 3.675 -0.455) 4.528 0.960 ( 2.275 -3.878 1.342) 4.692 0.960 ( 2.275 3.878 1.342) 4.692 0.978 ( 5.427 -4.291 -4.617) 8.318 0.978 ( 5.427 4.291 -4.617) 8.318 1.095 ( -1.648 -4.322 2.736) 5.374 1.095 ( -1.648 4.322 2.736) 5.374 1.156 ( 0.742 -2.854 1.044) 3.128 1.156 ( 0.742 2.854 1.044) 3.128 1.279 ( 1.459 -1.957 -2.303) 3.355 1.279 ( 1.459 1.957 -2.303) 3.355 1.323 ( -3.856 -3.725 -0.651) 5.400 1.323 ( -3.856 3.725 -0.651) 5.400 1.484 ( -0.588 -4.306 3.725) 5.724 1.484 ( -0.588 4.306 3.725) 5.724 1.513 ( 1.047 -2.016 -2.337) 3.259 1.513 ( 1.047 2.016 -2.337) 3.259 1.578 ( -2.095 -1.281 -1.635) 2.950 1.578 ( -2.095 1.281 -1.635) 2.950 1.671 ( 0.886 -2.658 -3.141) 4.209 1.671 ( 0.886 2.658 -3.141) 4.209 1.733 ( -0.999 -4.075 2.241) 4.757 1.733 ( -0.999 4.075 2.241) 4.757 1.781 ( 1.673 -1.319 0.294) 2.150 1.781 ( 1.673 1.319 0.294) 2.150 1.846 ( -2.224 -1.795 -1.269) 3.127 1.846 ( -2.224 1.795 -1.269) 3.127 1.923 ( 1.891 -2.571 -0.092) 3.193 1.923 ( 1.891 2.571 -0.092) 3.193 2.012 ( 0.786 -1.272 1.943) 2.451 2.012 ( 0.786 1.272 1.943) 2.451 2.023 ( 1.674 -0.510 2.006) 2.662 2.023 ( 1.674 0.510 2.006) 2.662 2.097 ( -0.454 -0.718 -0.937) 1.265 2.097 ( -0.454 0.718 -0.937) 1.265 2.219 ( -0.565 -0.209 0.862) 1.051 2.219 ( -0.565 0.209 0.862) 1.051 2.226 ( -0.435 -1.556 0.540) 1.704 2.226 ( -0.435 1.556 0.540) 1.704 2.290 ( 1.248 -1.488 0.500) 2.005 2.290 ( 1.248 1.488 0.500) 2.005 2.359 ( 1.178 -0.937 -0.462) 1.574 2.359 ( 1.178 0.937 -0.462) 1.574 2.522 ( 0.666 -1.721 -0.975) 2.087 2.522 ( 0.666 1.721 -0.975) 2.087 2.611 ( 0.269 -0.352 0.922) 1.023 2.611 ( 0.269 0.352 0.922) 1.023 2.700 ( -0.832 -0.638 0.179) 1.064 2.700 ( -0.832 0.638 0.179) 1.064 2.795 ( 0.764 -2.613 -0.811) 2.841 2.795 ( 0.764 2.613 -0.811) 2.841 2.835 ( -0.865 -1.466 -2.485) 3.012 2.835 ( -0.865 1.466 -2.485) 3.012 2.896 ( 1.201 -2.731 0.092) 2.985 2.896 ( 1.201 2.731 0.092) 2.985 2.943 ( -2.188 -0.733 -0.332) 2.332 2.943 ( -2.188 0.733 -0.332) 2.332 3.015 ( -0.465 -2.870 1.609) 3.323 3.015 ( -0.465 2.870 1.609) 3.323 3.096 ( -1.942 -1.613 1.975) 3.205 3.096 ( -1.942 1.613 1.975) 3.205 3.128 ( -1.899 -0.202 0.306) 1.934 3.128 ( -1.899 0.202 0.306) 1.934 3.180 ( 0.182 -1.439 -0.226) 1.468 3.180 ( 0.182 1.439 -0.226) 1.468 3.229 ( -1.558 -1.835 1.002) 2.607 3.229 ( -1.558 1.835 1.002) 2.607 3.251 ( -0.649 -1.385 -1.198) 1.943 3.251 ( -0.649 1.385 -1.198) 1.943 3.398 ( -1.093 -1.510 -0.073) 1.865 3.398 ( -1.093 1.510 -0.073) 1.865 3.440 ( -1.815 -1.885 -0.935) 2.779 3.440 ( -1.815 1.885 -0.935) 2.779 3.536 ( -0.838 -2.042 0.627) 2.295 3.536 ( -0.838 2.042 0.627) 2.295 3.609 ( -1.305 -2.455 0.566) 2.837 3.609 ( -1.305 2.455 0.566) 2.837 3.719 ( 1.203 -1.826 -0.895) 2.363 3.719 ( 1.203 1.826 -0.895) 2.363 3.766 ( -0.233 -0.423 -1.518) 1.593 3.766 ( -0.233 0.423 -1.518) 1.593 3.783 ( 0.600 -0.210 0.890) 1.094 3.783 ( 0.600 0.210 0.890) 1.094 3.859 ( 0.697 -1.213 -1.159) 1.816 3.859 ( 0.697 1.213 -1.159) 1.816 3.933 ( 0.676 -2.391 -0.010) 2.484 3.933 ( 0.676 2.391 -0.010) 2.484 3.970 ( 0.341 -0.238 -1.177) 1.248 3.970 ( 0.341 0.238 -1.177) 1.248 4.043 ( 1.804 -0.952 2.851) 3.505 4.043 ( 1.804 0.952 2.851) 3.505 4.094 ( 2.284 -1.902 0.120) 2.975 4.094 ( 2.284 1.902 0.120) 2.975 4.140 ( -0.685 -1.455 -0.810) 1.801 4.140 ( -0.685 1.455 -0.810) 1.801 4.503 ( -3.049 -0.647 0.680) 3.190 4.503 ( -3.049 0.647 0.680) 3.190 4.567 ( 0.053 -0.391 -0.030) 0.395 4.567 ( 0.053 0.391 -0.030) 0.395 4.851 ( 0.958 -0.984 -0.424) 1.437 4.851 ( 0.958 0.984 -0.424) 1.437 4.944 ( 1.364 -1.137 0.176) 1.784 4.944 ( 1.364 1.137 0.176) 1.784 4.989 ( 1.184 -0.503 -0.038) 1.287 4.989 ( 1.184 0.503 -0.038) 1.287 ======================= Grid point 95 (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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.731 ( -0.944 -0.514 1.959) 2.234 0.731 ( -0.944 0.514 1.959) 2.234 0.873 ( 1.508 -4.403 -2.786) 5.424 0.873 ( 1.508 4.403 -2.786) 5.424 0.906 ( -2.221 -5.098 -3.094) 6.363 0.906 ( -2.221 5.098 -3.094) 6.363 1.061 ( -0.678 -2.180 2.768) 3.588 1.061 ( -0.678 2.180 2.768) 3.588 1.129 ( 2.147 -1.398 1.034) 2.763 1.129 ( 2.147 1.398 1.034) 2.763 1.204 ( 2.250 -1.914 0.953) 3.104 1.204 ( 2.250 1.914 0.953) 3.104 1.274 ( -1.364 -4.527 0.226) 4.733 1.274 ( -1.364 4.527 0.226) 4.733 1.292 ( 1.708 -1.101 -0.400) 2.071 1.292 ( 1.708 1.101 -0.400) 2.071 1.457 ( -4.094 -0.562 1.559) 4.417 1.457 ( -4.094 0.562 1.559) 4.417 1.472 ( -0.544 -1.642 -5.259) 5.536 1.472 ( -0.544 1.642 -5.259) 5.536 1.559 ( 1.949 -0.678 -0.282) 2.083 1.559 ( 1.949 0.678 -0.282) 2.083 1.647 ( -0.096 -0.471 -0.984) 1.095 1.647 ( -0.096 0.471 -0.984) 1.095 1.748 ( -1.273 -2.771 1.109) 3.245 1.748 ( -1.273 2.771 1.109) 3.245 1.789 ( 0.123 -3.414 -2.563) 4.271 1.789 ( 0.123 3.414 -2.563) 4.271 1.879 ( 3.961 -0.904 3.835) 5.587 1.879 ( 3.961 0.904 3.835) 5.587 1.921 ( -0.931 -1.125 -0.562) 1.565 1.921 ( -0.931 1.125 -0.562) 1.565 2.012 ( -1.299 -1.597 0.093) 2.061 2.012 ( -1.299 1.597 0.093) 2.061 2.075 ( -1.533 -0.328 2.325) 2.805 2.075 ( -1.533 0.328 2.325) 2.805 2.107 ( 2.563 -1.363 1.178) 3.133 2.107 ( 2.563 1.363 1.178) 3.133 2.168 ( -1.468 -1.566 -2.483) 3.282 2.168 ( -1.468 1.566 -2.483) 3.282 2.245 ( -0.485 -0.576 1.063) 1.302 2.245 ( -0.485 0.576 1.063) 1.302 2.287 ( -0.772 -0.760 -0.618) 1.247 2.287 ( -0.772 0.760 -0.618) 1.247 2.398 ( 1.144 -0.652 1.725) 2.170 2.398 ( 1.144 0.652 1.725) 2.170 2.504 ( 0.097 -1.027 -2.231) 2.458 2.504 ( 0.097 1.027 -2.231) 2.458 2.620 ( -0.702 -0.456 0.857) 1.198 2.620 ( -0.702 0.456 0.857) 1.198 2.702 ( 0.350 -0.165 1.219) 1.279 2.702 ( 0.350 0.165 1.219) 1.279 2.774 ( -0.506 -1.801 -3.555) 4.017 2.774 ( -0.506 1.801 -3.555) 4.017 2.810 ( 0.970 -1.137 -0.641) 1.626 2.810 ( 0.970 1.137 -0.641) 1.626 2.909 ( 0.488 -0.915 -0.232) 1.063 2.909 ( 0.488 0.915 -0.232) 1.063 2.948 ( 1.138 -0.823 0.508) 1.493 2.948 ( 1.138 0.823 0.508) 1.493 3.019 ( -1.250 -3.049 1.155) 3.492 3.019 ( -1.250 3.049 1.155) 3.492 3.070 ( -1.418 -0.694 2.404) 2.876 3.070 ( -1.418 0.694 2.404) 2.876 3.144 ( 1.230 -1.983 2.240) 3.235 3.144 ( 1.230 1.983 2.240) 3.235 3.185 ( -0.140 -0.373 -0.633) 0.747 3.185 ( -0.140 0.373 -0.633) 0.747 3.204 ( -0.498 -0.757 -0.671) 1.128 3.204 ( -0.498 0.757 -0.671) 1.128 3.253 ( 1.043 -0.579 -0.434) 1.269 3.253 ( 1.043 0.579 -0.434) 1.269 3.354 ( -0.648 -1.014 -1.886) 2.237 3.354 ( -0.648 1.014 -1.886) 2.237 3.467 ( 1.806 -1.996 3.042) 4.062 3.467 ( 1.806 1.996 3.042) 4.062 3.520 ( -1.013 -2.431 -0.890) 2.780 3.520 ( -1.013 2.431 -0.890) 2.780 3.574 ( -1.161 -1.439 -1.570) 2.425 3.574 ( -1.161 1.439 -1.570) 2.425 3.710 ( -0.399 -1.223 -1.211) 1.767 3.710 ( -0.399 1.223 -1.211) 1.767 3.776 ( 0.944 -0.839 1.019) 1.622 3.776 ( 0.944 0.839 1.019) 1.622 3.801 ( 0.176 -0.913 0.669) 1.146 3.801 ( 0.176 0.913 0.669) 1.146 3.836 ( -0.191 -1.711 -2.560) 3.085 3.836 ( -0.191 1.711 -2.560) 3.085 3.933 ( -0.382 -0.596 -0.258) 0.753 3.933 ( -0.382 0.596 -0.258) 0.753 3.985 ( 0.343 -0.894 0.590) 1.125 3.985 ( 0.343 0.894 0.590) 1.125 4.073 ( -0.845 -0.826 1.827) 2.176 4.073 ( -0.845 0.826 1.827) 2.176 4.117 ( -0.404 -0.418 -0.081) 0.587 4.117 ( -0.404 0.418 -0.081) 0.587 4.131 ( 1.183 -0.186 -0.801) 1.441 4.131 ( 1.183 0.186 -0.801) 1.441 4.483 ( -0.008 -0.096 0.681) 0.687 4.483 ( -0.008 0.096 0.681) 0.687 4.567 ( 0.014 -0.247 0.009) 0.248 4.567 ( 0.014 0.247 0.009) 0.248 4.854 ( -0.018 -0.632 -0.478) 0.793 4.854 ( -0.018 0.632 -0.478) 0.793 4.957 ( -0.320 -1.708 0.232) 1.753 4.957 ( -0.320 1.708 0.232) 1.753 5.001 ( 0.301 -1.536 -0.121) 1.570 5.001 ( 0.301 1.536 -0.121) 1.570 ======================= Grid point 99 (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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.751 ( -0.215 -2.818 0.882) 2.961 0.751 ( -0.215 2.818 0.882) 2.961 0.825 ( -1.659 -3.881 -0.090) 4.221 0.825 ( -1.659 3.881 -0.090) 4.221 0.894 ( -1.113 -3.146 1.656) 3.725 0.894 ( -1.113 3.146 1.656) 3.725 1.012 ( -4.004 -1.849 -1.962) 4.827 1.012 ( -4.004 1.849 -1.962) 4.827 1.160 ( 0.620 -3.903 -0.338) 3.966 1.160 ( 0.620 3.903 -0.338) 3.966 1.181 ( -2.717 -3.088 -1.767) 4.477 1.181 ( -2.717 3.088 -1.767) 4.477 1.240 ( -2.832 -1.137 0.638) 3.118 1.240 ( -2.832 1.137 0.638) 3.118 1.329 ( 3.228 -3.436 -1.762) 5.033 1.329 ( 3.228 3.436 -1.762) 5.033 1.429 ( -0.142 -1.562 2.590) 3.028 1.429 ( -0.142 1.562 2.590) 3.028 1.501 ( 4.239 -2.636 2.006) 5.380 1.501 ( 4.239 2.636 2.006) 5.380 1.598 ( 1.182 -2.675 -2.223) 3.673 1.598 ( 1.182 2.675 -2.223) 3.673 1.649 ( -0.140 -0.571 -1.064) 1.216 1.649 ( -0.140 0.571 -1.064) 1.216 1.707 ( -1.897 -2.795 3.970) 5.212 1.707 ( -1.897 2.795 3.970) 5.212 1.790 ( 0.716 -3.439 -0.475) 3.544 1.790 ( 0.716 3.439 -0.475) 3.544 1.855 ( -1.927 -3.424 -2.970) 4.926 1.855 ( -1.927 3.424 -2.970) 4.926 1.950 ( 0.459 -2.780 -1.206) 3.065 1.950 ( 0.459 2.780 -1.206) 3.065 2.024 ( -1.245 -0.617 0.535) 1.490 2.024 ( -1.245 0.617 0.535) 1.490 2.053 ( 0.038 -2.805 2.492) 3.752 2.053 ( 0.038 2.805 2.492) 3.752 2.105 ( -1.100 -1.849 -3.584) 4.180 2.105 ( -1.100 1.849 -3.584) 4.180 2.178 ( 1.950 -1.570 3.066) 3.959 2.178 ( 1.950 1.570 3.066) 3.959 2.235 ( -1.663 -1.864 1.370) 2.849 2.235 ( -1.663 1.864 1.370) 2.849 2.285 ( 0.045 -0.869 0.407) 0.960 2.285 ( 0.045 0.869 0.407) 0.960 2.381 ( -2.362 -1.215 -1.700) 3.154 2.381 ( -2.362 1.215 -1.700) 3.154 2.509 ( 0.837 -1.110 -0.112) 1.395 2.509 ( 0.837 1.110 -0.112) 1.395 2.608 ( -1.445 -0.579 0.961) 1.829 2.608 ( -1.445 0.579 0.961) 1.829 2.731 ( 1.268 -2.326 -1.571) 3.080 2.731 ( 1.268 2.326 -1.571) 3.080 2.754 ( 1.129 -2.052 1.642) 2.861 2.754 ( 1.129 2.052 1.642) 2.861 2.815 ( 0.166 -3.660 -1.190) 3.852 2.815 ( 0.166 3.660 -1.190) 3.852 2.910 ( -0.766 -3.071 -0.718) 3.245 2.910 ( -0.766 3.071 -0.718) 3.245 2.952 ( 2.102 -3.086 -0.842) 3.827 2.952 ( 2.102 3.086 -0.842) 3.827 3.028 ( 0.533 -1.314 1.229) 1.877 3.028 ( 0.533 1.314 1.229) 1.877 3.118 ( 2.647 -1.088 1.187) 3.098 3.118 ( 2.647 1.088 1.187) 3.098 3.130 ( -2.132 -1.403 -0.640) 2.631 3.130 ( -2.132 1.403 -0.640) 2.631 3.181 ( 0.577 -2.501 -0.932) 2.731 3.181 ( 0.577 2.501 -0.932) 2.731 3.231 ( 1.146 -1.065 1.080) 1.901 3.231 ( 1.146 1.065 1.080) 1.901 3.256 ( 1.503 -1.396 -0.952) 2.262 3.256 ( 1.503 1.396 -0.952) 2.262 3.370 ( 3.055 -0.452 0.375) 3.110 3.370 ( 3.055 0.452 0.375) 3.110 3.476 ( -0.248 -2.382 -2.409) 3.397 3.476 ( -0.248 2.382 -2.409) 3.397 3.536 ( 1.557 -1.075 1.143) 2.210 3.536 ( 1.557 1.075 1.143) 2.210 3.573 ( 1.147 -1.760 2.297) 3.113 3.573 ( 1.147 1.760 2.297) 3.113 3.700 ( -0.093 -0.512 0.097) 0.529 3.700 ( -0.093 0.512 0.097) 0.529 3.768 ( -1.753 -1.371 -1.260) 2.558 3.768 ( -1.753 1.371 -1.260) 2.558 3.807 ( 0.405 -0.334 0.541) 0.753 3.807 ( 0.405 0.334 0.541) 0.753 3.827 ( 0.448 -1.352 -0.642) 1.563 3.827 ( 0.448 1.352 -0.642) 1.563 3.928 ( -1.155 -0.440 0.497) 1.332 3.928 ( -1.155 0.440 0.497) 1.332 3.959 ( -2.237 -0.625 0.041) 2.323 3.959 ( -2.237 0.625 0.041) 2.323 4.062 ( -2.507 -0.973 0.777) 2.799 4.062 ( -2.507 0.973 0.777) 2.799 4.108 ( -0.599 -1.381 0.103) 1.509 4.108 ( -0.599 1.381 0.103) 1.509 4.136 ( 0.949 -0.493 -1.053) 1.501 4.136 ( 0.949 0.493 -1.053) 1.501 4.515 ( 3.087 -0.649 -0.018) 3.155 4.515 ( 3.087 0.649 -0.018) 3.155 4.567 ( -0.083 -0.506 -0.026) 0.514 4.567 ( -0.083 0.506 -0.026) 0.514 4.844 ( -0.837 -0.127 0.019) 0.846 4.844 ( -0.837 0.127 0.019) 0.846 4.938 ( -2.147 -2.036 0.460) 2.994 4.938 ( -2.147 2.036 0.460) 2.994 4.997 ( -0.497 -2.547 -0.407) 2.627 4.997 ( -0.497 2.547 -0.407) 2.627 ======================= Grid point 101 (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 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.692 ( -4.368 -4.646 -2.276) 6.771 0.692 ( -4.368 4.646 -2.276) 6.771 0.835 ( -0.815 -0.547 1.775) 2.028 0.835 ( -0.815 0.547 1.775) 2.028 0.848 ( -2.735 -4.342 -1.657) 5.392 0.848 ( -2.735 4.342 -1.657) 5.392 0.973 ( -0.478 -4.321 1.080) 4.480 0.973 ( -0.478 4.321 1.080) 4.480 1.113 ( -3.295 -2.857 0.899) 4.453 1.113 ( -3.295 2.857 0.899) 4.453 1.161 ( 0.869 -2.825 -0.321) 2.974 1.161 ( 0.869 2.825 -0.321) 2.974 1.246 ( 1.909 -1.691 1.323) 2.872 1.246 ( 1.909 1.691 1.323) 2.872 1.356 ( 0.087 -1.718 -0.244) 1.737 1.356 ( 0.087 1.718 -0.244) 1.737 1.474 ( 0.954 -4.350 1.391) 4.666 1.474 ( 0.954 4.350 1.391) 4.666 1.517 ( 1.025 -2.215 -0.020) 2.441 1.517 ( 1.025 2.215 -0.020) 2.441 1.613 ( 1.311 -1.507 0.589) 2.082 1.613 ( 1.311 1.507 0.589) 2.082 1.667 ( 0.939 -2.171 -1.519) 2.811 1.667 ( 0.939 2.171 -1.519) 2.811 1.703 ( -1.761 -1.368 2.041) 3.023 1.703 ( -1.761 1.368 2.041) 3.023 1.781 ( -1.552 -3.674 -1.431) 4.238 1.781 ( -1.552 3.674 -1.431) 4.238 1.859 ( 1.864 -1.672 2.943) 3.864 1.859 ( 1.864 1.672 2.943) 3.864 1.926 ( 1.049 -3.545 -2.304) 4.356 1.926 ( 1.049 3.545 -2.304) 4.356 1.979 ( -2.020 -0.579 -2.345) 3.149 1.979 ( -2.020 0.579 -2.345) 3.149 2.035 ( -1.275 -1.305 -1.177) 2.171 2.035 ( -1.275 1.305 -1.177) 2.171 2.106 ( 0.330 -1.926 0.410) 1.996 2.106 ( 0.330 1.926 0.410) 1.996 2.206 ( -1.888 -0.937 -0.571) 2.184 2.206 ( -1.888 0.937 -0.571) 2.184 2.236 ( -0.441 -0.350 1.947) 2.027 2.236 ( -0.441 0.350 1.947) 2.027 2.293 ( 1.975 -1.033 0.030) 2.229 2.293 ( 1.975 1.033 0.030) 2.229 2.329 ( -1.746 -0.291 -0.514) 1.843 2.329 ( -1.746 0.291 -0.514) 1.843 2.506 ( -0.671 -0.659 -0.313) 0.991 2.506 ( -0.671 0.659 -0.313) 0.991 2.601 ( -0.664 -0.551 0.887) 1.237 2.601 ( -0.664 0.551 0.887) 1.237 2.721 ( -0.006 -3.284 -0.806) 3.381 2.721 ( -0.006 3.284 -0.806) 3.381 2.780 ( -0.084 -0.457 -0.216) 0.512 2.780 ( -0.084 0.457 -0.216) 0.512 2.827 ( 0.763 -2.857 0.983) 3.116 2.827 ( 0.763 2.857 0.983) 3.116 2.891 ( 0.132 -0.763 0.243) 0.812 2.891 ( 0.132 0.763 0.243) 0.812 2.992 ( 2.072 -0.611 -1.954) 2.912 2.992 ( 2.072 0.611 -1.954) 2.912 3.042 ( 0.767 -3.104 -0.050) 3.198 3.042 ( 0.767 3.104 -0.050) 3.198 3.105 ( 0.481 -1.182 0.367) 1.328 3.105 ( 0.481 1.182 0.367) 1.328 3.151 ( 0.427 -0.327 -0.622) 0.822 3.151 ( 0.427 0.327 -0.622) 0.822 3.192 ( 1.363 -1.219 0.492) 1.894 3.192 ( 1.363 1.219 0.492) 1.894 3.243 ( -0.163 -0.179 1.231) 1.255 3.243 ( -0.163 0.179 1.231) 1.255 3.282 ( 1.390 -1.122 -0.951) 2.023 3.282 ( 1.390 1.122 -0.951) 2.023 3.435 ( 2.999 -1.647 -0.719) 3.496 3.435 ( 2.999 1.647 -0.719) 3.496 3.479 ( 2.800 -0.722 0.110) 2.893 3.479 ( 2.800 0.722 0.110) 2.893 3.559 ( 1.271 -0.984 -0.402) 1.657 3.559 ( 1.271 0.984 -0.402) 1.657 3.618 ( 0.146 -2.956 1.548) 3.339 3.618 ( 0.146 2.956 1.548) 3.339 3.695 ( -0.831 -1.760 -0.137) 1.951 3.695 ( -0.831 1.760 -0.137) 1.951 3.750 ( -0.075 -0.590 1.481) 1.596 3.750 ( -0.075 0.590 1.481) 1.596 3.782 ( -1.805 -1.234 -2.008) 2.969 3.782 ( -1.805 1.234 -2.008) 2.969 3.832 ( -0.661 -0.593 1.416) 1.671 3.832 ( -0.661 0.593 1.416) 1.671 3.896 ( -1.779 -1.600 1.579) 2.867 3.896 ( -1.779 1.600 1.579) 2.867 3.958 ( 0.066 -0.913 0.796) 1.213 3.958 ( 0.066 0.913 0.796) 1.213 4.007 ( -3.359 -1.664 -0.470) 3.778 4.007 ( -3.359 1.664 -0.470) 3.778 4.089 ( -0.569 -2.232 -1.957) 3.023 4.089 ( -0.569 2.232 -1.957) 3.023 4.149 ( 0.958 -1.466 0.014) 1.751 4.149 ( 0.958 1.466 0.014) 1.751 4.565 ( -0.072 -0.436 0.036) 0.444 4.565 ( -0.072 0.436 0.036) 0.444 4.574 ( 3.794 -0.626 -0.716) 3.911 4.574 ( 3.794 0.626 -0.716) 3.911 4.824 ( -1.616 -0.396 0.220) 1.678 4.824 ( -1.616 0.396 0.220) 1.678 4.906 ( -2.048 -1.020 1.039) 2.513 4.906 ( -2.048 1.020 1.039) 2.513 4.979 ( -0.626 -2.429 -0.926) 2.674 4.979 ( -0.626 2.429 -0.926) 2.674 =================== 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 3/11664 10.0 19.582 16.695 17.840 0.000 2.679 0.000 3/11664 20.0 4.498 3.953 4.357 0.000 0.671 0.000 3/11664 30.0 2.222 2.003 2.172 0.000 0.326 0.000 3/11664 40.0 1.440 1.316 1.412 0.000 0.207 0.000 3/11664 50.0 1.065 0.981 1.045 0.000 0.151 0.000 3/11664 60.0 0.849 0.785 0.833 0.000 0.119 0.000 3/11664 70.0 0.708 0.656 0.695 0.000 0.098 0.000 3/11664 80.0 0.609 0.565 0.598 0.000 0.084 0.000 3/11664 90.0 0.535 0.497 0.525 0.000 0.073 0.000 3/11664 100.0 0.478 0.444 0.469 0.000 0.065 0.000 3/11664 110.0 0.432 0.402 0.424 0.000 0.059 0.000 3/11664 120.0 0.394 0.367 0.387 0.000 0.053 0.000 3/11664 130.0 0.363 0.338 0.356 0.000 0.049 0.000 3/11664 140.0 0.336 0.313 0.329 0.000 0.045 0.000 3/11664 150.0 0.313 0.292 0.307 0.000 0.042 0.000 3/11664 160.0 0.293 0.273 0.287 0.000 0.039 0.000 3/11664 170.0 0.276 0.257 0.270 0.000 0.037 0.000 3/11664 180.0 0.260 0.242 0.255 0.000 0.035 0.000 3/11664 190.0 0.246 0.229 0.241 0.000 0.033 0.000 3/11664 200.0 0.234 0.218 0.229 0.000 0.031 0.000 3/11664 210.0 0.223 0.207 0.218 0.000 0.030 0.000 3/11664 220.0 0.212 0.198 0.208 0.000 0.028 0.000 3/11664 230.0 0.203 0.189 0.199 0.000 0.027 0.000 3/11664 240.0 0.195 0.181 0.190 0.000 0.026 0.000 3/11664 250.0 0.187 0.174 0.183 0.000 0.025 0.000 3/11664 260.0 0.179 0.167 0.176 0.000 0.024 0.000 3/11664 270.0 0.173 0.161 0.169 0.000 0.023 0.000 3/11664 280.0 0.167 0.155 0.163 0.000 0.022 0.000 3/11664 290.0 0.161 0.150 0.157 0.000 0.021 0.000 3/11664 300.0 0.155 0.145 0.152 0.000 0.021 0.000 3/11664 310.0 0.150 0.140 0.147 0.000 0.020 0.000 3/11664 320.0 0.146 0.136 0.142 0.000 0.019 0.000 3/11664 330.0 0.141 0.132 0.138 0.000 0.019 0.000 3/11664 340.0 0.137 0.128 0.134 0.000 0.018 0.000 3/11664 350.0 0.133 0.124 0.130 0.000 0.018 0.000 3/11664 360.0 0.130 0.121 0.127 0.000 0.017 0.000 3/11664 370.0 0.126 0.117 0.123 0.000 0.017 0.000 3/11664 380.0 0.123 0.114 0.120 0.000 0.016 0.000 3/11664 390.0 0.120 0.111 0.117 0.000 0.016 0.000 3/11664 400.0 0.117 0.109 0.114 0.000 0.015 0.000 3/11664 410.0 0.114 0.106 0.111 0.000 0.015 0.000 3/11664 420.0 0.111 0.103 0.108 0.000 0.015 0.000 3/11664 430.0 0.108 0.101 0.106 0.000 0.014 0.000 3/11664 440.0 0.106 0.099 0.104 0.000 0.014 0.000 3/11664 450.0 0.104 0.097 0.101 0.000 0.014 0.000 3/11664 460.0 0.101 0.094 0.099 0.000 0.013 0.000 3/11664 470.0 0.099 0.092 0.097 0.000 0.013 0.000 3/11664 480.0 0.097 0.091 0.095 0.000 0.013 0.000 3/11664 490.0 0.095 0.089 0.093 0.000 0.013 0.000 3/11664 500.0 0.093 0.087 0.091 0.000 0.012 0.000 3/11664 510.0 0.091 0.085 0.089 0.000 0.012 0.000 3/11664 520.0 0.090 0.084 0.088 0.000 0.012 0.000 3/11664 530.0 0.088 0.082 0.086 0.000 0.012 0.000 3/11664 540.0 0.086 0.080 0.084 0.000 0.011 0.000 3/11664 550.0 0.085 0.079 0.083 0.000 0.011 0.000 3/11664 560.0 0.083 0.078 0.081 0.000 0.011 0.000 3/11664 570.0 0.082 0.076 0.080 0.000 0.011 0.000 3/11664 580.0 0.080 0.075 0.079 0.000 0.011 0.000 3/11664 590.0 0.079 0.074 0.077 0.000 0.010 0.000 3/11664 600.0 0.078 0.072 0.076 0.000 0.010 0.000 3/11664 610.0 0.076 0.071 0.075 0.000 0.010 0.000 3/11664 620.0 0.075 0.070 0.073 0.000 0.010 0.000 3/11664 630.0 0.074 0.069 0.072 0.000 0.010 0.000 3/11664 640.0 0.073 0.068 0.071 0.000 0.010 0.000 3/11664 650.0 0.072 0.067 0.070 0.000 0.009 0.000 3/11664 660.0 0.071 0.066 0.069 0.000 0.009 0.000 3/11664 670.0 0.070 0.065 0.068 0.000 0.009 0.000 3/11664 680.0 0.069 0.064 0.067 0.000 0.009 0.000 3/11664 690.0 0.068 0.063 0.066 0.000 0.009 0.000 3/11664 700.0 0.067 0.062 0.065 0.000 0.009 0.000 3/11664 710.0 0.066 0.061 0.064 0.000 0.009 0.000 3/11664 720.0 0.065 0.060 0.063 0.000 0.008 0.000 3/11664 730.0 0.064 0.060 0.062 0.000 0.008 0.000 3/11664 740.0 0.063 0.059 0.062 0.000 0.008 0.000 3/11664 750.0 0.062 0.058 0.061 0.000 0.008 0.000 3/11664 760.0 0.061 0.057 0.060 0.000 0.008 0.000 3/11664 770.0 0.061 0.056 0.059 0.000 0.008 0.000 3/11664 780.0 0.060 0.056 0.058 0.000 0.008 0.000 3/11664 790.0 0.059 0.055 0.058 0.000 0.008 0.000 3/11664 800.0 0.058 0.054 0.057 0.000 0.008 0.000 3/11664 810.0 0.058 0.054 0.056 0.000 0.008 0.000 3/11664 820.0 0.057 0.053 0.056 0.000 0.007 0.000 3/11664 830.0 0.056 0.052 0.055 0.000 0.007 0.000 3/11664 840.0 0.056 0.052 0.054 0.000 0.007 0.000 3/11664 850.0 0.055 0.051 0.054 0.000 0.007 0.000 3/11664 860.0 0.054 0.051 0.053 0.000 0.007 0.000 3/11664 870.0 0.054 0.050 0.052 0.000 0.007 0.000 3/11664 880.0 0.053 0.049 0.052 0.000 0.007 0.000 3/11664 890.0 0.052 0.049 0.051 0.000 0.007 0.000 3/11664 900.0 0.052 0.048 0.051 0.000 0.007 0.000 3/11664 910.0 0.051 0.048 0.050 0.000 0.007 0.000 3/11664 920.0 0.051 0.047 0.050 0.000 0.007 0.000 3/11664 930.0 0.050 0.047 0.049 0.000 0.007 0.000 3/11664 940.0 0.050 0.046 0.048 0.000 0.007 0.000 3/11664 950.0 0.049 0.046 0.048 0.000 0.006 0.000 3/11664 960.0 0.049 0.045 0.047 0.000 0.006 0.000 3/11664 970.0 0.048 0.045 0.047 0.000 0.006 0.000 3/11664 980.0 0.048 0.044 0.046 0.000 0.006 0.000 3/11664 990.0 0.047 0.044 0.046 0.000 0.006 0.000 3/11664 1000.0 0.047 0.043 0.046 0.000 0.006 0.000 3/11664 Thermal conductivity related properties were written into "kappa-m663.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 20:54:02]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|