----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:24:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_12_12_1 (19) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.767451759999998 0.000000000000000 0.000000000000000 b 0.000000000000000 9.484176069999998 0.000000000000000 c 0.000000000000000 0.000000000000000 15.887859030000000 Atomic positions (fractional): *1 I 0.72770446976652 0.65486034200183 0.85384554075154 126.904 2 I 0.22770446976652 0.84513965799817 0.14615445924846 126.904 3 I 0.27229553023349 0.15486034200183 0.64615445924846 126.904 4 I 0.77229553023348 0.34513965799817 0.35384554075154 126.904 *5 I 0.26639207610886 0.28701681714207 0.27671487433193 126.904 6 I 0.76639207610886 0.21298318285793 0.72328512566807 126.904 7 I 0.73360792389114 0.78701681714207 0.22328512566807 126.904 8 I 0.23360792389114 0.71298318285793 0.77671487433193 126.904 *9 I 0.91716870247044 0.85435056711517 0.63281758386334 126.904 10 I 0.41716870247044 0.64564943288483 0.36718241613666 126.904 11 I 0.08283129752956 0.35435056711517 0.86718241613666 126.904 12 I 0.58283129752956 0.14564943288483 0.13281758386334 126.904 *13 I 0.59304351578813 0.56068864557839 0.61032667729653 126.904 14 I 0.09304351578813 0.93931135442161 0.38967332270347 126.904 15 I 0.40695648421187 0.06068864557839 0.88967332270347 126.904 16 I 0.90695648421187 0.43931135442161 0.11032667729653 126.904 *17 I 0.08579038386565 0.49787469541251 0.52180660425184 126.904 18 I 0.58579038386565 0.00212530458749 0.47819339574816 126.904 19 I 0.91420961613435 0.99787469541251 0.97819339574816 126.904 20 I 0.41420961613435 0.50212530458749 0.02180660425184 126.904 *21 Tl 0.77999135927253 0.70238319958899 0.44462412896045 204.383 22 Tl 0.27999135927253 0.79761680041101 0.55537587103955 204.383 23 Tl 0.22000864072747 0.20238319958899 0.05537587103955 204.383 24 Tl 0.72000864072747 0.29761680041101 0.94462412896045 204.383 *25 Tl 0.92664459911182 0.16821463102705 0.52493473538797 204.383 26 Tl 0.42664459911182 0.33178536897295 0.47506526461203 204.383 27 Tl 0.07335540088818 0.66821463102705 0.97506526461203 204.383 28 Tl 0.57335540088818 0.83178536897295 0.02493473538797 204.383 *29 Tl 0.94115954536200 0.09680054423901 0.21077094563935 204.383 30 Tl 0.44115954536201 0.40319945576099 0.78922905436065 204.383 31 Tl 0.05884045463799 0.59680054423901 0.28922905436065 204.383 32 Tl 0.55884045463800 0.90319945576099 0.71077094563935 204.383 *33 Pb 0.57281938419160 0.45960410994066 0.20595730601635 207.200 34 Pb 0.07281938419160 0.04039589005934 0.79404269398365 207.200 35 Pb 0.42718061580840 0.95960410994066 0.29404269398365 207.200 36 Pb 0.92718061580840 0.54039589005934 0.70595730601635 207.200 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.767451759999998 0.000000000000000 0.000000000000000 b 0.000000000000000 9.484176069999998 0.000000000000000 c 0.000000000000000 0.000000000000000 15.887859030000000 Atomic positions (fractional): *1 I 0.72770446976652 0.65486034200183 0.85384554075154 126.904 > 1 2 I 0.22770446976652 0.84513965799817 0.14615445924846 126.904 > 2 3 I 0.27229553023349 0.15486034200183 0.64615445924846 126.904 > 3 4 I 0.77229553023348 0.34513965799817 0.35384554075154 126.904 > 4 *5 I 0.26639207610886 0.28701681714207 0.27671487433193 126.904 > 5 6 I 0.76639207610886 0.21298318285793 0.72328512566807 126.904 > 6 7 I 0.73360792389114 0.78701681714207 0.22328512566807 126.904 > 7 8 I 0.23360792389114 0.71298318285793 0.77671487433193 126.904 > 8 *9 I 0.91716870247044 0.85435056711517 0.63281758386334 126.904 > 9 10 I 0.41716870247044 0.64564943288483 0.36718241613666 126.904 > 10 11 I 0.08283129752956 0.35435056711517 0.86718241613666 126.904 > 11 12 I 0.58283129752956 0.14564943288483 0.13281758386334 126.904 > 12 *13 I 0.59304351578813 0.56068864557839 0.61032667729653 126.904 > 13 14 I 0.09304351578813 0.93931135442161 0.38967332270347 126.904 > 14 15 I 0.40695648421187 0.06068864557839 0.88967332270347 126.904 > 15 16 I 0.90695648421187 0.43931135442161 0.11032667729653 126.904 > 16 *17 I 0.08579038386565 0.49787469541251 0.52180660425184 126.904 > 17 18 I 0.58579038386565 0.00212530458749 0.47819339574816 126.904 > 18 19 I 0.91420961613435 0.99787469541251 0.97819339574816 126.904 > 19 20 I 0.41420961613435 0.50212530458749 0.02180660425184 126.904 > 20 *21 Tl 0.77999135927253 0.70238319958899 0.44462412896045 204.383 > 21 22 Tl 0.27999135927253 0.79761680041101 0.55537587103955 204.383 > 22 23 Tl 0.22000864072747 0.20238319958899 0.05537587103955 204.383 > 23 24 Tl 0.72000864072747 0.29761680041101 0.94462412896045 204.383 > 24 *25 Tl 0.92664459911182 0.16821463102705 0.52493473538797 204.383 > 25 26 Tl 0.42664459911182 0.33178536897295 0.47506526461203 204.383 > 26 27 Tl 0.07335540088818 0.66821463102705 0.97506526461203 204.383 > 27 28 Tl 0.57335540088818 0.83178536897295 0.02493473538797 204.383 > 28 *29 Tl 0.94115954536200 0.09680054423901 0.21077094563935 204.383 > 29 30 Tl 0.44115954536201 0.40319945576099 0.78922905436065 204.383 > 30 31 Tl 0.05884045463799 0.59680054423901 0.28922905436065 204.383 > 31 32 Tl 0.55884045463800 0.90319945576099 0.71077094563935 204.383 > 32 *33 Pb 0.57281938419160 0.45960410994066 0.20595730601635 207.200 > 33 34 Pb 0.07281938419160 0.04039589005934 0.79404269398365 207.200 > 34 35 Pb 0.42718061580840 0.95960410994066 0.29404269398365 207.200 > 35 36 Pb 0.92718061580840 0.54039589005934 0.70595730601635 207.200 > 36 -------------------------------- super cell -------------------------------- Lattice vectors: a 17.534903519999997 0.000000000000000 0.000000000000000 b 0.000000000000000 18.968352139999997 0.000000000000000 c 0.000000000000000 0.000000000000000 15.887859030000000 Atomic positions (fractional): *1 I 0.36385223488326 0.32743017100091 0.85384554075154 126.904 > 1 2 I 0.86385223488326 0.32743017100091 0.85384554075154 126.904 > 1 3 I 0.36385223488326 0.82743017100091 0.85384554075154 126.904 > 1 4 I 0.86385223488326 0.82743017100091 0.85384554075154 126.904 > 1 5 I 0.11385223488326 0.42256982899909 0.14615445924846 126.904 > 2 6 I 0.61385223488326 0.42256982899909 0.14615445924846 126.904 > 2 7 I 0.11385223488326 0.92256982899909 0.14615445924846 126.904 > 2 8 I 0.61385223488326 0.92256982899909 0.14615445924846 126.904 > 2 9 I 0.13614776511674 0.07743017100091 0.64615445924846 126.904 > 3 10 I 0.63614776511674 0.07743017100091 0.64615445924846 126.904 > 3 11 I 0.13614776511674 0.57743017100091 0.64615445924846 126.904 > 3 12 I 0.63614776511674 0.57743017100091 0.64615445924846 126.904 > 3 13 I 0.38614776511674 0.17256982899909 0.35384554075154 126.904 > 4 14 I 0.88614776511674 0.17256982899909 0.35384554075154 126.904 > 4 15 I 0.38614776511674 0.67256982899909 0.35384554075154 126.904 > 4 16 I 0.88614776511674 0.67256982899909 0.35384554075154 126.904 > 4 *17 I 0.13319603805443 0.14350840857103 0.27671487433193 126.904 > 5 18 I 0.63319603805443 0.14350840857103 0.27671487433193 126.904 > 5 19 I 0.13319603805443 0.64350840857103 0.27671487433193 126.904 > 5 20 I 0.63319603805443 0.64350840857103 0.27671487433193 126.904 > 5 21 I 0.38319603805443 0.10649159142897 0.72328512566807 126.904 > 6 22 I 0.88319603805443 0.10649159142897 0.72328512566807 126.904 > 6 23 I 0.38319603805443 0.60649159142897 0.72328512566807 126.904 > 6 24 I 0.88319603805443 0.60649159142897 0.72328512566807 126.904 > 6 25 I 0.36680396194557 0.39350840857103 0.22328512566807 126.904 > 7 26 I 0.86680396194557 0.39350840857103 0.22328512566807 126.904 > 7 27 I 0.36680396194557 0.89350840857103 0.22328512566807 126.904 > 7 28 I 0.86680396194557 0.89350840857103 0.22328512566807 126.904 > 7 29 I 0.11680396194557 0.35649159142897 0.77671487433193 126.904 > 8 30 I 0.61680396194557 0.35649159142897 0.77671487433193 126.904 > 8 31 I 0.11680396194557 0.85649159142897 0.77671487433193 126.904 > 8 32 I 0.61680396194557 0.85649159142897 0.77671487433193 126.904 > 8 *33 I 0.45858435123522 0.42717528355758 0.63281758386334 126.904 > 9 34 I 0.95858435123522 0.42717528355758 0.63281758386334 126.904 > 9 35 I 0.45858435123522 0.92717528355758 0.63281758386334 126.904 > 9 36 I 0.95858435123522 0.92717528355758 0.63281758386334 126.904 > 9 37 I 0.20858435123522 0.32282471644242 0.36718241613666 126.904 > 10 38 I 0.70858435123522 0.32282471644242 0.36718241613666 126.904 > 10 39 I 0.20858435123522 0.82282471644242 0.36718241613666 126.904 > 10 40 I 0.70858435123522 0.82282471644242 0.36718241613666 126.904 > 10 41 I 0.04141564876478 0.17717528355758 0.86718241613666 126.904 > 11 42 I 0.54141564876478 0.17717528355758 0.86718241613666 126.904 > 11 43 I 0.04141564876478 0.67717528355758 0.86718241613666 126.904 > 11 44 I 0.54141564876478 0.67717528355758 0.86718241613666 126.904 > 11 45 I 0.29141564876478 0.07282471644242 0.13281758386334 126.904 > 12 46 I 0.79141564876478 0.07282471644242 0.13281758386334 126.904 > 12 47 I 0.29141564876478 0.57282471644242 0.13281758386334 126.904 > 12 48 I 0.79141564876478 0.57282471644242 0.13281758386334 126.904 > 12 *49 I 0.29652175789407 0.28034432278919 0.61032667729653 126.904 > 13 50 I 0.79652175789407 0.28034432278919 0.61032667729653 126.904 > 13 51 I 0.29652175789407 0.78034432278919 0.61032667729653 126.904 > 13 52 I 0.79652175789407 0.78034432278919 0.61032667729653 126.904 > 13 53 I 0.04652175789407 0.46965567721081 0.38967332270347 126.904 > 14 54 I 0.54652175789407 0.46965567721081 0.38967332270347 126.904 > 14 55 I 0.04652175789407 0.96965567721081 0.38967332270347 126.904 > 14 56 I 0.54652175789407 0.96965567721081 0.38967332270347 126.904 > 14 57 I 0.20347824210593 0.03034432278919 0.88967332270347 126.904 > 15 58 I 0.70347824210593 0.03034432278919 0.88967332270347 126.904 > 15 59 I 0.20347824210593 0.53034432278919 0.88967332270347 126.904 > 15 60 I 0.70347824210593 0.53034432278919 0.88967332270347 126.904 > 15 61 I 0.45347824210593 0.21965567721081 0.11032667729653 126.904 > 16 62 I 0.95347824210593 0.21965567721081 0.11032667729653 126.904 > 16 63 I 0.45347824210593 0.71965567721081 0.11032667729653 126.904 > 16 64 I 0.95347824210593 0.71965567721081 0.11032667729653 126.904 > 16 *65 I 0.04289519193283 0.24893734770625 0.52180660425184 126.904 > 17 66 I 0.54289519193283 0.24893734770625 0.52180660425184 126.904 > 17 67 I 0.04289519193283 0.74893734770625 0.52180660425184 126.904 > 17 68 I 0.54289519193283 0.74893734770625 0.52180660425184 126.904 > 17 69 I 0.29289519193283 0.00106265229375 0.47819339574816 126.904 > 18 70 I 0.79289519193283 0.00106265229375 0.47819339574816 126.904 > 18 71 I 0.29289519193283 0.50106265229375 0.47819339574816 126.904 > 18 72 I 0.79289519193283 0.50106265229375 0.47819339574816 126.904 > 18 73 I 0.45710480806717 0.49893734770625 0.97819339574816 126.904 > 19 74 I 0.95710480806717 0.49893734770625 0.97819339574816 126.904 > 19 75 I 0.45710480806717 0.99893734770625 0.97819339574816 126.904 > 19 76 I 0.95710480806717 0.99893734770625 0.97819339574816 126.904 > 19 77 I 0.20710480806717 0.25106265229375 0.02180660425184 126.904 > 20 78 I 0.70710480806717 0.25106265229375 0.02180660425184 126.904 > 20 79 I 0.20710480806717 0.75106265229375 0.02180660425184 126.904 > 20 80 I 0.70710480806717 0.75106265229375 0.02180660425184 126.904 > 20 *81 Tl 0.38999567963627 0.35119159979450 0.44462412896045 204.383 > 21 82 Tl 0.88999567963627 0.35119159979450 0.44462412896045 204.383 > 21 83 Tl 0.38999567963627 0.85119159979450 0.44462412896045 204.383 > 21 84 Tl 0.88999567963627 0.85119159979450 0.44462412896045 204.383 > 21 85 Tl 0.13999567963627 0.39880840020550 0.55537587103955 204.383 > 22 86 Tl 0.63999567963627 0.39880840020550 0.55537587103955 204.383 > 22 87 Tl 0.13999567963627 0.89880840020550 0.55537587103955 204.383 > 22 88 Tl 0.63999567963627 0.89880840020550 0.55537587103955 204.383 > 22 89 Tl 0.11000432036373 0.10119159979450 0.05537587103955 204.383 > 23 90 Tl 0.61000432036373 0.10119159979450 0.05537587103955 204.383 > 23 91 Tl 0.11000432036373 0.60119159979450 0.05537587103955 204.383 > 23 92 Tl 0.61000432036373 0.60119159979450 0.05537587103955 204.383 > 23 93 Tl 0.36000432036373 0.14880840020550 0.94462412896045 204.383 > 24 94 Tl 0.86000432036373 0.14880840020550 0.94462412896045 204.383 > 24 95 Tl 0.36000432036373 0.64880840020550 0.94462412896045 204.383 > 24 96 Tl 0.86000432036373 0.64880840020550 0.94462412896045 204.383 > 24 *97 Tl 0.46332229955591 0.08410731551353 0.52493473538797 204.383 > 25 98 Tl 0.96332229955591 0.08410731551353 0.52493473538797 204.383 > 25 99 Tl 0.46332229955591 0.58410731551353 0.52493473538797 204.383 > 25 100 Tl 0.96332229955591 0.58410731551353 0.52493473538797 204.383 > 25 101 Tl 0.21332229955591 0.16589268448647 0.47506526461203 204.383 > 26 102 Tl 0.71332229955591 0.16589268448647 0.47506526461203 204.383 > 26 103 Tl 0.21332229955591 0.66589268448647 0.47506526461203 204.383 > 26 104 Tl 0.71332229955591 0.66589268448647 0.47506526461203 204.383 > 26 105 Tl 0.03667770044409 0.33410731551353 0.97506526461203 204.383 > 27 106 Tl 0.53667770044409 0.33410731551353 0.97506526461203 204.383 > 27 107 Tl 0.03667770044409 0.83410731551353 0.97506526461203 204.383 > 27 108 Tl 0.53667770044409 0.83410731551353 0.97506526461203 204.383 > 27 109 Tl 0.28667770044409 0.41589268448647 0.02493473538797 204.383 > 28 110 Tl 0.78667770044409 0.41589268448647 0.02493473538797 204.383 > 28 111 Tl 0.28667770044409 0.91589268448647 0.02493473538797 204.383 > 28 112 Tl 0.78667770044409 0.91589268448647 0.02493473538797 204.383 > 28 *113 Tl 0.47057977268100 0.04840027211951 0.21077094563935 204.383 > 29 114 Tl 0.97057977268100 0.04840027211951 0.21077094563935 204.383 > 29 115 Tl 0.47057977268100 0.54840027211951 0.21077094563935 204.383 > 29 116 Tl 0.97057977268100 0.54840027211951 0.21077094563935 204.383 > 29 117 Tl 0.22057977268100 0.20159972788049 0.78922905436065 204.383 > 30 118 Tl 0.72057977268100 0.20159972788049 0.78922905436065 204.383 > 30 119 Tl 0.22057977268100 0.70159972788049 0.78922905436065 204.383 > 30 120 Tl 0.72057977268100 0.70159972788049 0.78922905436065 204.383 > 30 121 Tl 0.02942022731900 0.29840027211951 0.28922905436065 204.383 > 31 122 Tl 0.52942022731900 0.29840027211951 0.28922905436065 204.383 > 31 123 Tl 0.02942022731900 0.79840027211951 0.28922905436065 204.383 > 31 124 Tl 0.52942022731900 0.79840027211951 0.28922905436065 204.383 > 31 125 Tl 0.27942022731900 0.45159972788049 0.71077094563935 204.383 > 32 126 Tl 0.77942022731900 0.45159972788049 0.71077094563935 204.383 > 32 127 Tl 0.27942022731900 0.95159972788049 0.71077094563935 204.383 > 32 128 Tl 0.77942022731900 0.95159972788049 0.71077094563935 204.383 > 32 *129 Pb 0.28640969209580 0.22980205497033 0.20595730601635 207.200 > 33 130 Pb 0.78640969209580 0.22980205497033 0.20595730601635 207.200 > 33 131 Pb 0.28640969209580 0.72980205497033 0.20595730601635 207.200 > 33 132 Pb 0.78640969209580 0.72980205497033 0.20595730601635 207.200 > 33 133 Pb 0.03640969209580 0.02019794502967 0.79404269398365 207.200 > 34 134 Pb 0.53640969209580 0.02019794502967 0.79404269398365 207.200 > 34 135 Pb 0.03640969209580 0.52019794502967 0.79404269398365 207.200 > 34 136 Pb 0.53640969209580 0.52019794502967 0.79404269398365 207.200 > 34 137 Pb 0.21359030790420 0.47980205497033 0.29404269398365 207.200 > 35 138 Pb 0.71359030790420 0.47980205497033 0.29404269398365 207.200 > 35 139 Pb 0.21359030790420 0.97980205497033 0.29404269398365 207.200 > 35 140 Pb 0.71359030790420 0.97980205497033 0.29404269398365 207.200 > 35 141 Pb 0.46359030790420 0.27019794502967 0.70595730601635 207.200 > 36 142 Pb 0.96359030790420 0.27019794502967 0.70595730601635 207.200 > 36 143 Pb 0.46359030790420 0.77019794502967 0.70595730601635 207.200 > 36 144 Pb 0.96359030790420 0.77019794502967 0.70595730601635 207.200 > 36 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.3530439 0.0000000 0.0000000 0.0000000 7.9398713 0.0000000 0.0000000 0.0000000 8.0039780 -------------------------- Born effective charges -------------------------- 1 I -1.9606428 0.3720643 0.2483279 0.2698231 -1.6782081 -0.1643160 0.4284923 -0.3864000 -2.4840766 2 I -1.9606428 -0.3720643 -0.2483279 -0.2698231 -1.6782081 -0.1643160 -0.4284923 -0.3864000 -2.4840766 3 I -1.9606428 -0.3720643 0.2483279 -0.2698231 -1.6782081 0.1643160 0.4284923 0.3864000 -2.4840766 4 I -1.9606428 0.3720643 -0.2483279 0.2698231 -1.6782081 0.1643160 -0.4284923 0.3864000 -2.4840766 5 I -2.1842650 0.0458646 -0.0907930 -0.0470615 -2.6038501 -0.1071440 -0.1250742 -0.0698210 -1.7835572 6 I -2.1842650 -0.0458646 0.0907930 0.0470615 -2.6038501 -0.1071440 0.1250742 -0.0698210 -1.7835572 7 I -2.1842650 -0.0458646 -0.0907930 0.0470615 -2.6038501 0.1071440 -0.1250742 0.0698210 -1.7835572 8 I -2.1842650 0.0458646 0.0907930 -0.0470615 -2.6038501 0.1071440 0.1250742 0.0698210 -1.7835572 9 I -1.9116200 -0.1631645 -0.1916706 -0.1131393 -2.7854850 -0.0503045 -0.1009980 0.0886429 -2.0617254 10 I -1.9116200 0.1631645 0.1916706 0.1131393 -2.7854850 -0.0503045 0.1009980 0.0886429 -2.0617254 11 I -1.9116200 0.1631645 -0.1916706 0.1131393 -2.7854850 0.0503045 -0.1009980 -0.0886429 -2.0617254 12 I -1.9116200 -0.1631645 0.1916706 -0.1131393 -2.7854850 0.0503045 0.1009980 -0.0886429 -2.0617254 13 I -2.2395311 -0.1800613 -0.2841801 -0.2936638 -1.6799115 0.1242701 -0.3331098 0.1635619 -2.3722819 14 I -2.2395311 0.1800613 0.2841801 0.2936638 -1.6799115 0.1242701 0.3331098 0.1635619 -2.3722819 15 I -2.2395311 0.1800613 -0.2841801 0.2936638 -1.6799115 -0.1242701 -0.3331098 -0.1635619 -2.3722819 16 I -2.2395311 -0.1800613 0.2841801 -0.2936638 -1.6799115 -0.1242701 0.3331098 -0.1635619 -2.3722819 17 I -2.0343615 -0.1132528 0.5359330 0.0507402 -2.2179412 -0.2590670 0.5045923 -0.1547161 -2.1919619 18 I -2.0343615 0.1132528 -0.5359330 -0.0507402 -2.2179412 -0.2590670 -0.5045923 -0.1547161 -2.1919619 19 I -2.0343615 0.1132528 0.5359330 -0.0507402 -2.2179412 0.2590670 0.5045923 0.1547161 -2.1919619 20 I -2.0343615 -0.1132528 -0.5359330 0.0507402 -2.2179412 0.2590670 -0.5045923 0.1547161 -2.1919619 21 Tl 2.3103799 -0.1069648 0.3118990 -0.0994705 2.0209324 0.0121661 0.2670873 -0.0978103 2.3051524 22 Tl 2.3103799 0.1069648 -0.3118990 0.0994705 2.0209324 0.0121661 -0.2670873 -0.0978103 2.3051524 23 Tl 2.3103799 0.1069648 0.3118990 0.0994705 2.0209324 -0.0121661 0.2670873 0.0978103 2.3051524 24 Tl 2.3103799 -0.1069648 -0.3118990 -0.0994705 2.0209324 -0.0121661 -0.2670873 0.0978103 2.3051524 25 Tl 1.8501466 0.1124341 0.2007912 0.2104184 2.5112876 -0.0076985 0.3210120 0.0191264 2.4135698 26 Tl 1.8501466 -0.1124341 -0.2007912 -0.2104184 2.5112876 -0.0076985 -0.3210120 0.0191264 2.4135698 27 Tl 1.8501466 -0.1124341 0.2007912 -0.2104184 2.5112876 0.0076985 0.3210120 -0.0191264 2.4135698 28 Tl 1.8501466 0.1124341 -0.2007912 0.2104184 2.5112876 0.0076985 -0.3210120 -0.0191264 2.4135698 29 Tl 2.5822328 -0.1306580 0.3843666 -0.1561035 2.4237925 -0.0905622 0.3989077 -0.1598338 1.9501034 30 Tl 2.5822328 0.1306580 -0.3843666 0.1561035 2.4237925 -0.0905622 -0.3989077 -0.1598338 1.9501034 31 Tl 2.5822328 0.1306580 0.3843666 0.1561035 2.4237925 0.0905622 0.3989077 0.1598338 1.9501034 32 Tl 2.5822328 -0.1306580 -0.3843666 -0.1561035 2.4237925 0.0905622 -0.3989077 0.1598338 1.9501034 33 Pb 3.5876612 0.1935185 -0.0340431 0.3682439 4.0093833 0.6696963 0.0463771 0.4532033 4.2247774 34 Pb 3.5876612 -0.1935185 0.0340431 -0.3682439 4.0093833 0.6696963 -0.0463771 0.4532033 4.2247774 35 Pb 3.5876612 -0.1935185 -0.0340431 -0.3682439 4.0093833 -0.6696963 0.0463771 -0.4532033 4.2247774 36 Pb 3.5876612 0.1935185 0.0340431 0.3682439 4.0093833 -0.6696963 -0.0463771 -0.4532033 4.2247774 ---------------------------------------------------------------------------- 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: 5940 Number of blocks in projector: 5940 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) 234 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1296 / 1296 (1) 286 eigenvectors found. (1) Complementary block size: 44 (1) Compute compressed projector. (1) Use standard solver. (1) 26 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) 232 eigenvectors found. (2) Complementary block size: 35 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1296 / 1296 (1) 282 eigenvectors found. (1) Complementary block size: 48 (1) Compute compressed projector. (1) Use standard solver. (1) 30 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 684 Use submatrix version of eigh solver. (1) Block: 500 / 684 (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: 684 / 684 (1) 175 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: 684 Use submatrix version of eigh solver. (1) Block: 500 / 684 (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: 684 / 684 (1) 175 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: 684 Use submatrix version of eigh solver. (1) Block: 500 / 684 (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: 684 / 684 (1) 175 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: - (5940, 5859), data: False |-- (684, 675), data: False |-- (684, 9), data: (684, 18) @ (18, 9) |-- (184, 175), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (684, 675), data: False |-- (684, 9), data: (684, 18) @ (18, 9) |-- (184, 175), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (684, 675), data: False |-- (684, 9), data: (684, 18) @ (18, 9) |-- (184, 175), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (1296, 1278), data: False |-- (1296, 30), data: (1296, 48) @ (48, 30) |-- (296, 282), data: True |-- (500, 484), data: False |-- (500, 12), data: (500, 28) @ (28, 12) |-- (250, 238), data: True |-- (250, 234), data: True |-- (500, 482), data: False |-- (500, 17), data: (500, 35) @ (35, 17) |-- (250, 232), data: True |-- (250, 233), data: True |-- (1296, 1278), data: False |-- (1296, 26), data: (1296, 44) @ (44, 26) |-- (296, 286), data: True |-- (500, 484), data: False |-- (500, 14), data: (500, 30) @ (30, 14) |-- (250, 236), data: True |-- (250, 234), data: True |-- (500, 482), data: False |-- (500, 16), data: (500, 34) @ (34, 16) |-- (250, 232), data: True |-- (250, 234), 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): 0.004 Solver_block: 100 / 1120 - Time: 1.867 Solver_block: 200 / 1120 - Time: 1.668 Solver_block: 300 / 1120 - Time: 1.666 Solver_block: 400 / 1120 - Time: 1.669 Solver_block: 500 / 1120 - Time: 1.668 Solver_block: 600 / 1120 - Time: 1.669 Solver_block: 700 / 1120 - Time: 1.669 Solver_block: 800 / 1120 - Time: 1.667 Solver_block: 900 / 1120 - Time: 1.666 Solver_block: 1000 / 1120 - Time: 1.667 Solver_block: 1100 / 1120 - Time: 1.670 Solver_block: 1120 / 1120 - Time: 0.502 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 19.566 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 432/432 Permutation basis: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 5940 Number of blocks in projector: 5940 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) 234 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1296 / 1296 (1) 286 eigenvectors found. (1) Complementary block size: 44 (1) Compute compressed projector. (1) Use standard solver. (1) 26 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) 232 eigenvectors found. (2) Complementary block size: 35 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1296 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1296 / 1296 (1) 282 eigenvectors found. (1) Complementary block size: 48 (1) Compute compressed projector. (1) Use standard solver. (1) 30 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 684 Use submatrix version of eigh solver. (1) Block: 500 / 684 (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: 684 / 684 (1) 175 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: 684 Use submatrix version of eigh solver. (1) Block: 500 / 684 (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: 684 / 684 (1) 175 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: 684 Use submatrix version of eigh solver. (1) Block: 500 / 684 (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: 684 / 684 (1) 175 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: - (5940, 5859), data: False |-- (684, 675), data: False |-- (684, 9), data: (684, 18) @ (18, 9) |-- (184, 175), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (684, 675), data: False |-- (684, 9), data: (684, 18) @ (18, 9) |-- (184, 175), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (684, 675), data: False |-- (684, 9), data: (684, 18) @ (18, 9) |-- (184, 175), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (1296, 1278), data: False |-- (1296, 30), data: (1296, 48) @ (48, 30) |-- (296, 282), data: True |-- (500, 484), data: False |-- (500, 12), data: (500, 28) @ (28, 12) |-- (250, 238), data: True |-- (250, 234), data: True |-- (500, 482), data: False |-- (500, 17), data: (500, 35) @ (35, 17) |-- (250, 232), data: True |-- (250, 233), data: True |-- (1296, 1278), data: False |-- (1296, 26), data: (1296, 44) @ (44, 26) |-- (296, 286), data: True |-- (500, 484), data: False |-- (500, 14), data: (500, 30) @ (30, 14) |-- (250, 236), data: True |-- (250, 234), data: True |-- (500, 482), data: False |-- (500, 16), data: (500, 34) @ (34, 16) |-- (250, 232), data: True |-- (250, 234), 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 2026-01-08 05:25:40]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:25:41]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_12_12_1 (19) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.767451759999998 0.000000000000000 0.000000000000000 b 0.000000000000000 9.484176069999998 0.000000000000000 c 0.000000000000000 0.000000000000000 15.887859030000000 Atomic positions (fractional): 1 I 0.72770446976652 0.65486034200183 0.85384554075154 126.904 2 I 0.22770446976652 0.84513965799817 0.14615445924846 126.904 3 I 0.27229553023349 0.15486034200183 0.64615445924846 126.904 4 I 0.77229553023348 0.34513965799817 0.35384554075154 126.904 5 I 0.26639207610886 0.28701681714207 0.27671487433193 126.904 6 I 0.76639207610886 0.21298318285793 0.72328512566807 126.904 7 I 0.73360792389114 0.78701681714207 0.22328512566807 126.904 8 I 0.23360792389114 0.71298318285793 0.77671487433193 126.904 9 I 0.91716870247044 0.85435056711517 0.63281758386334 126.904 10 I 0.41716870247044 0.64564943288483 0.36718241613666 126.904 11 I 0.08283129752956 0.35435056711517 0.86718241613666 126.904 12 I 0.58283129752956 0.14564943288483 0.13281758386334 126.904 13 I 0.59304351578813 0.56068864557839 0.61032667729653 126.904 14 I 0.09304351578813 0.93931135442161 0.38967332270347 126.904 15 I 0.40695648421187 0.06068864557839 0.88967332270347 126.904 16 I 0.90695648421187 0.43931135442161 0.11032667729653 126.904 17 I 0.08579038386565 0.49787469541251 0.52180660425184 126.904 18 I 0.58579038386565 0.00212530458749 0.47819339574816 126.904 19 I 0.91420961613435 0.99787469541251 0.97819339574816 126.904 20 I 0.41420961613435 0.50212530458749 0.02180660425184 126.904 21 Tl 0.77999135927253 0.70238319958899 0.44462412896045 204.383 22 Tl 0.27999135927253 0.79761680041101 0.55537587103955 204.383 23 Tl 0.22000864072747 0.20238319958899 0.05537587103955 204.383 24 Tl 0.72000864072747 0.29761680041101 0.94462412896045 204.383 25 Tl 0.92664459911182 0.16821463102705 0.52493473538797 204.383 26 Tl 0.42664459911182 0.33178536897295 0.47506526461203 204.383 27 Tl 0.07335540088818 0.66821463102705 0.97506526461203 204.383 28 Tl 0.57335540088818 0.83178536897295 0.02493473538797 204.383 29 Tl 0.94115954536200 0.09680054423901 0.21077094563935 204.383 30 Tl 0.44115954536201 0.40319945576099 0.78922905436065 204.383 31 Tl 0.05884045463799 0.59680054423901 0.28922905436065 204.383 32 Tl 0.55884045463800 0.90319945576099 0.71077094563935 204.383 33 Pb 0.57281938419160 0.45960410994066 0.20595730601635 207.200 34 Pb 0.07281938419160 0.04039589005934 0.79404269398365 207.200 35 Pb 0.42718061580840 0.95960410994066 0.29404269398365 207.200 36 Pb 0.92718061580840 0.54039589005934 0.70595730601635 207.200 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.534903519999997 0.000000000000000 0.000000000000000 b 0.000000000000000 18.968352139999997 0.000000000000000 c 0.000000000000000 0.000000000000000 15.887859030000000 Atomic positions (fractional): 1 I 0.36385223488326 0.32743017100091 0.85384554075154 126.904 > 1 2 I 0.86385223488326 0.32743017100091 0.85384554075154 126.904 > 1 3 I 0.36385223488326 0.82743017100091 0.85384554075154 126.904 > 1 4 I 0.86385223488326 0.82743017100091 0.85384554075154 126.904 > 1 5 I 0.11385223488326 0.42256982899909 0.14615445924846 126.904 > 5 6 I 0.61385223488326 0.42256982899909 0.14615445924846 126.904 > 5 7 I 0.11385223488326 0.92256982899909 0.14615445924846 126.904 > 5 8 I 0.61385223488326 0.92256982899909 0.14615445924846 126.904 > 5 9 I 0.13614776511674 0.07743017100091 0.64615445924846 126.904 > 9 10 I 0.63614776511674 0.07743017100091 0.64615445924846 126.904 > 9 11 I 0.13614776511674 0.57743017100091 0.64615445924846 126.904 > 9 12 I 0.63614776511674 0.57743017100091 0.64615445924846 126.904 > 9 13 I 0.38614776511674 0.17256982899909 0.35384554075154 126.904 > 13 14 I 0.88614776511674 0.17256982899909 0.35384554075154 126.904 > 13 15 I 0.38614776511674 0.67256982899909 0.35384554075154 126.904 > 13 16 I 0.88614776511674 0.67256982899909 0.35384554075154 126.904 > 13 17 I 0.13319603805443 0.14350840857103 0.27671487433193 126.904 > 17 18 I 0.63319603805443 0.14350840857103 0.27671487433193 126.904 > 17 19 I 0.13319603805443 0.64350840857103 0.27671487433193 126.904 > 17 20 I 0.63319603805443 0.64350840857103 0.27671487433193 126.904 > 17 21 I 0.38319603805443 0.10649159142897 0.72328512566807 126.904 > 21 22 I 0.88319603805443 0.10649159142897 0.72328512566807 126.904 > 21 23 I 0.38319603805443 0.60649159142897 0.72328512566807 126.904 > 21 24 I 0.88319603805443 0.60649159142897 0.72328512566807 126.904 > 21 25 I 0.36680396194557 0.39350840857103 0.22328512566807 126.904 > 25 26 I 0.86680396194557 0.39350840857103 0.22328512566807 126.904 > 25 27 I 0.36680396194557 0.89350840857103 0.22328512566807 126.904 > 25 28 I 0.86680396194557 0.89350840857103 0.22328512566807 126.904 > 25 29 I 0.11680396194557 0.35649159142897 0.77671487433193 126.904 > 29 30 I 0.61680396194557 0.35649159142897 0.77671487433193 126.904 > 29 31 I 0.11680396194557 0.85649159142897 0.77671487433193 126.904 > 29 32 I 0.61680396194557 0.85649159142897 0.77671487433193 126.904 > 29 33 I 0.45858435123522 0.42717528355758 0.63281758386334 126.904 > 33 34 I 0.95858435123522 0.42717528355758 0.63281758386334 126.904 > 33 35 I 0.45858435123522 0.92717528355758 0.63281758386334 126.904 > 33 36 I 0.95858435123522 0.92717528355758 0.63281758386334 126.904 > 33 37 I 0.20858435123522 0.32282471644242 0.36718241613666 126.904 > 37 38 I 0.70858435123522 0.32282471644242 0.36718241613666 126.904 > 37 39 I 0.20858435123522 0.82282471644242 0.36718241613666 126.904 > 37 40 I 0.70858435123522 0.82282471644242 0.36718241613666 126.904 > 37 41 I 0.04141564876478 0.17717528355758 0.86718241613666 126.904 > 41 42 I 0.54141564876478 0.17717528355758 0.86718241613666 126.904 > 41 43 I 0.04141564876478 0.67717528355758 0.86718241613666 126.904 > 41 44 I 0.54141564876478 0.67717528355758 0.86718241613666 126.904 > 41 45 I 0.29141564876478 0.07282471644242 0.13281758386334 126.904 > 45 46 I 0.79141564876478 0.07282471644242 0.13281758386334 126.904 > 45 47 I 0.29141564876478 0.57282471644242 0.13281758386334 126.904 > 45 48 I 0.79141564876478 0.57282471644242 0.13281758386334 126.904 > 45 49 I 0.29652175789407 0.28034432278919 0.61032667729653 126.904 > 49 50 I 0.79652175789407 0.28034432278919 0.61032667729653 126.904 > 49 51 I 0.29652175789407 0.78034432278919 0.61032667729653 126.904 > 49 52 I 0.79652175789407 0.78034432278919 0.61032667729653 126.904 > 49 53 I 0.04652175789407 0.46965567721081 0.38967332270347 126.904 > 53 54 I 0.54652175789407 0.46965567721081 0.38967332270347 126.904 > 53 55 I 0.04652175789407 0.96965567721081 0.38967332270347 126.904 > 53 56 I 0.54652175789407 0.96965567721081 0.38967332270347 126.904 > 53 57 I 0.20347824210593 0.03034432278919 0.88967332270347 126.904 > 57 58 I 0.70347824210593 0.03034432278919 0.88967332270347 126.904 > 57 59 I 0.20347824210593 0.53034432278919 0.88967332270347 126.904 > 57 60 I 0.70347824210593 0.53034432278919 0.88967332270347 126.904 > 57 61 I 0.45347824210593 0.21965567721081 0.11032667729653 126.904 > 61 62 I 0.95347824210593 0.21965567721081 0.11032667729653 126.904 > 61 63 I 0.45347824210593 0.71965567721081 0.11032667729653 126.904 > 61 64 I 0.95347824210593 0.71965567721081 0.11032667729653 126.904 > 61 65 I 0.04289519193283 0.24893734770625 0.52180660425184 126.904 > 65 66 I 0.54289519193283 0.24893734770625 0.52180660425184 126.904 > 65 67 I 0.04289519193283 0.74893734770625 0.52180660425184 126.904 > 65 68 I 0.54289519193283 0.74893734770625 0.52180660425184 126.904 > 65 69 I 0.29289519193283 0.00106265229375 0.47819339574816 126.904 > 69 70 I 0.79289519193283 0.00106265229375 0.47819339574816 126.904 > 69 71 I 0.29289519193283 0.50106265229375 0.47819339574816 126.904 > 69 72 I 0.79289519193283 0.50106265229375 0.47819339574816 126.904 > 69 73 I 0.45710480806717 0.49893734770625 0.97819339574816 126.904 > 73 74 I 0.95710480806717 0.49893734770625 0.97819339574816 126.904 > 73 75 I 0.45710480806717 0.99893734770625 0.97819339574816 126.904 > 73 76 I 0.95710480806717 0.99893734770625 0.97819339574816 126.904 > 73 77 I 0.20710480806717 0.25106265229375 0.02180660425184 126.904 > 77 78 I 0.70710480806717 0.25106265229375 0.02180660425184 126.904 > 77 79 I 0.20710480806717 0.75106265229375 0.02180660425184 126.904 > 77 80 I 0.70710480806717 0.75106265229375 0.02180660425184 126.904 > 77 81 Tl 0.38999567963627 0.35119159979450 0.44462412896045 204.383 > 81 82 Tl 0.88999567963627 0.35119159979450 0.44462412896045 204.383 > 81 83 Tl 0.38999567963627 0.85119159979450 0.44462412896045 204.383 > 81 84 Tl 0.88999567963627 0.85119159979450 0.44462412896045 204.383 > 81 85 Tl 0.13999567963627 0.39880840020550 0.55537587103955 204.383 > 85 86 Tl 0.63999567963627 0.39880840020550 0.55537587103955 204.383 > 85 87 Tl 0.13999567963627 0.89880840020550 0.55537587103955 204.383 > 85 88 Tl 0.63999567963627 0.89880840020550 0.55537587103955 204.383 > 85 89 Tl 0.11000432036373 0.10119159979450 0.05537587103955 204.383 > 89 90 Tl 0.61000432036373 0.10119159979450 0.05537587103955 204.383 > 89 91 Tl 0.11000432036373 0.60119159979450 0.05537587103955 204.383 > 89 92 Tl 0.61000432036373 0.60119159979450 0.05537587103955 204.383 > 89 93 Tl 0.36000432036373 0.14880840020550 0.94462412896045 204.383 > 93 94 Tl 0.86000432036373 0.14880840020550 0.94462412896045 204.383 > 93 95 Tl 0.36000432036373 0.64880840020550 0.94462412896045 204.383 > 93 96 Tl 0.86000432036373 0.64880840020550 0.94462412896045 204.383 > 93 97 Tl 0.46332229955591 0.08410731551353 0.52493473538797 204.383 > 97 98 Tl 0.96332229955591 0.08410731551353 0.52493473538797 204.383 > 97 99 Tl 0.46332229955591 0.58410731551353 0.52493473538797 204.383 > 97 100 Tl 0.96332229955591 0.58410731551353 0.52493473538797 204.383 > 97 101 Tl 0.21332229955591 0.16589268448647 0.47506526461203 204.383 > 101 102 Tl 0.71332229955591 0.16589268448647 0.47506526461203 204.383 > 101 103 Tl 0.21332229955591 0.66589268448647 0.47506526461203 204.383 > 101 104 Tl 0.71332229955591 0.66589268448647 0.47506526461203 204.383 > 101 105 Tl 0.03667770044409 0.33410731551353 0.97506526461203 204.383 > 105 106 Tl 0.53667770044409 0.33410731551353 0.97506526461203 204.383 > 105 107 Tl 0.03667770044409 0.83410731551353 0.97506526461203 204.383 > 105 108 Tl 0.53667770044409 0.83410731551353 0.97506526461203 204.383 > 105 109 Tl 0.28667770044409 0.41589268448647 0.02493473538797 204.383 > 109 110 Tl 0.78667770044409 0.41589268448647 0.02493473538797 204.383 > 109 111 Tl 0.28667770044409 0.91589268448647 0.02493473538797 204.383 > 109 112 Tl 0.78667770044409 0.91589268448647 0.02493473538797 204.383 > 109 113 Tl 0.47057977268100 0.04840027211951 0.21077094563935 204.383 > 113 114 Tl 0.97057977268100 0.04840027211951 0.21077094563935 204.383 > 113 115 Tl 0.47057977268100 0.54840027211951 0.21077094563935 204.383 > 113 116 Tl 0.97057977268100 0.54840027211951 0.21077094563935 204.383 > 113 117 Tl 0.22057977268100 0.20159972788049 0.78922905436065 204.383 > 117 118 Tl 0.72057977268100 0.20159972788049 0.78922905436065 204.383 > 117 119 Tl 0.22057977268100 0.70159972788049 0.78922905436065 204.383 > 117 120 Tl 0.72057977268100 0.70159972788049 0.78922905436065 204.383 > 117 121 Tl 0.02942022731900 0.29840027211951 0.28922905436065 204.383 > 121 122 Tl 0.52942022731900 0.29840027211951 0.28922905436065 204.383 > 121 123 Tl 0.02942022731900 0.79840027211951 0.28922905436065 204.383 > 121 124 Tl 0.52942022731900 0.79840027211951 0.28922905436065 204.383 > 121 125 Tl 0.27942022731900 0.45159972788049 0.71077094563935 204.383 > 125 126 Tl 0.77942022731900 0.45159972788049 0.71077094563935 204.383 > 125 127 Tl 0.27942022731900 0.95159972788049 0.71077094563935 204.383 > 125 128 Tl 0.77942022731900 0.95159972788049 0.71077094563935 204.383 > 125 129 Pb 0.28640969209580 0.22980205497033 0.20595730601635 207.200 > 129 130 Pb 0.78640969209580 0.22980205497033 0.20595730601635 207.200 > 129 131 Pb 0.28640969209580 0.72980205497033 0.20595730601635 207.200 > 129 132 Pb 0.78640969209580 0.72980205497033 0.20595730601635 207.200 > 129 133 Pb 0.03640969209580 0.02019794502967 0.79404269398365 207.200 > 133 134 Pb 0.53640969209580 0.02019794502967 0.79404269398365 207.200 > 133 135 Pb 0.03640969209580 0.52019794502967 0.79404269398365 207.200 > 133 136 Pb 0.53640969209580 0.52019794502967 0.79404269398365 207.200 > 133 137 Pb 0.21359030790420 0.47980205497033 0.29404269398365 207.200 > 137 138 Pb 0.71359030790420 0.47980205497033 0.29404269398365 207.200 > 137 139 Pb 0.21359030790420 0.97980205497033 0.29404269398365 207.200 > 137 140 Pb 0.71359030790420 0.97980205497033 0.29404269398365 207.200 > 137 141 Pb 0.46359030790420 0.27019794502967 0.70595730601635 207.200 > 141 142 Pb 0.96359030790420 0.27019794502967 0.70595730601635 207.200 > 141 143 Pb 0.46359030790420 0.77019794502967 0.70595730601635 207.200 > 141 144 Pb 0.96359030790420 0.77019794502967 0.70595730601635 207.200 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.3530439 0.0000000 0.0000000 0.0000000 7.9398713 0.0000000 0.0000000 0.0000000 8.0039780 -------------------------- Born effective charges -------------------------- 1 I -1.9606428 0.3720643 0.2483279 0.2698231 -1.6782081 -0.1643160 0.4284923 -0.3864000 -2.4840766 2 I -1.9606428 -0.3720643 -0.2483279 -0.2698231 -1.6782081 -0.1643160 -0.4284923 -0.3864000 -2.4840766 3 I -1.9606428 -0.3720643 0.2483279 -0.2698231 -1.6782081 0.1643160 0.4284923 0.3864000 -2.4840766 4 I -1.9606428 0.3720643 -0.2483279 0.2698231 -1.6782081 0.1643160 -0.4284923 0.3864000 -2.4840766 5 I -2.1842650 0.0458646 -0.0907930 -0.0470615 -2.6038501 -0.1071440 -0.1250742 -0.0698210 -1.7835572 6 I -2.1842650 -0.0458646 0.0907930 0.0470615 -2.6038501 -0.1071440 0.1250742 -0.0698210 -1.7835572 7 I -2.1842650 -0.0458646 -0.0907930 0.0470615 -2.6038501 0.1071440 -0.1250742 0.0698210 -1.7835572 8 I -2.1842650 0.0458646 0.0907930 -0.0470615 -2.6038501 0.1071440 0.1250742 0.0698210 -1.7835572 9 I -1.9116200 -0.1631645 -0.1916706 -0.1131393 -2.7854850 -0.0503045 -0.1009980 0.0886429 -2.0617254 10 I -1.9116200 0.1631645 0.1916706 0.1131393 -2.7854850 -0.0503045 0.1009980 0.0886429 -2.0617254 11 I -1.9116200 0.1631645 -0.1916706 0.1131393 -2.7854850 0.0503045 -0.1009980 -0.0886429 -2.0617254 12 I -1.9116200 -0.1631645 0.1916706 -0.1131393 -2.7854850 0.0503045 0.1009980 -0.0886429 -2.0617254 13 I -2.2395311 -0.1800613 -0.2841801 -0.2936638 -1.6799115 0.1242701 -0.3331098 0.1635619 -2.3722819 14 I -2.2395311 0.1800613 0.2841801 0.2936638 -1.6799115 0.1242701 0.3331098 0.1635619 -2.3722819 15 I -2.2395311 0.1800613 -0.2841801 0.2936638 -1.6799115 -0.1242701 -0.3331098 -0.1635619 -2.3722819 16 I -2.2395311 -0.1800613 0.2841801 -0.2936638 -1.6799115 -0.1242701 0.3331098 -0.1635619 -2.3722819 17 I -2.0343615 -0.1132528 0.5359330 0.0507402 -2.2179412 -0.2590670 0.5045923 -0.1547161 -2.1919619 18 I -2.0343615 0.1132528 -0.5359330 -0.0507402 -2.2179412 -0.2590670 -0.5045923 -0.1547161 -2.1919619 19 I -2.0343615 0.1132528 0.5359330 -0.0507402 -2.2179412 0.2590670 0.5045923 0.1547161 -2.1919619 20 I -2.0343615 -0.1132528 -0.5359330 0.0507402 -2.2179412 0.2590670 -0.5045923 0.1547161 -2.1919619 21 Tl 2.3103799 -0.1069648 0.3118990 -0.0994705 2.0209324 0.0121661 0.2670873 -0.0978103 2.3051524 22 Tl 2.3103799 0.1069648 -0.3118990 0.0994705 2.0209324 0.0121661 -0.2670873 -0.0978103 2.3051524 23 Tl 2.3103799 0.1069648 0.3118990 0.0994705 2.0209324 -0.0121661 0.2670873 0.0978103 2.3051524 24 Tl 2.3103799 -0.1069648 -0.3118990 -0.0994705 2.0209324 -0.0121661 -0.2670873 0.0978103 2.3051524 25 Tl 1.8501466 0.1124341 0.2007912 0.2104184 2.5112876 -0.0076985 0.3210120 0.0191264 2.4135698 26 Tl 1.8501466 -0.1124341 -0.2007912 -0.2104184 2.5112876 -0.0076985 -0.3210120 0.0191264 2.4135698 27 Tl 1.8501466 -0.1124341 0.2007912 -0.2104184 2.5112876 0.0076985 0.3210120 -0.0191264 2.4135698 28 Tl 1.8501466 0.1124341 -0.2007912 0.2104184 2.5112876 0.0076985 -0.3210120 -0.0191264 2.4135698 29 Tl 2.5822328 -0.1306580 0.3843666 -0.1561035 2.4237925 -0.0905622 0.3989077 -0.1598338 1.9501034 30 Tl 2.5822328 0.1306580 -0.3843666 0.1561035 2.4237925 -0.0905622 -0.3989077 -0.1598338 1.9501034 31 Tl 2.5822328 0.1306580 0.3843666 0.1561035 2.4237925 0.0905622 0.3989077 0.1598338 1.9501034 32 Tl 2.5822328 -0.1306580 -0.3843666 -0.1561035 2.4237925 0.0905622 -0.3989077 0.1598338 1.9501034 33 Pb 3.5876612 0.1935185 -0.0340431 0.3682439 4.0093833 0.6696963 0.0463771 0.4532033 4.2247774 34 Pb 3.5876612 -0.1935185 0.0340431 -0.3682439 4.0093833 0.6696963 -0.0463771 0.4532033 4.2247774 35 Pb 3.5876612 -0.1935185 -0.0340431 -0.3682439 4.0093833 -0.6696963 0.0463771 -0.4532033 4.2247774 36 Pb 3.5876612 0.1935185 0.0340431 0.3682439 4.0093833 -0.6696963 -0.0463771 -0.4532033 4.2247774 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] 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] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] 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] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] 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] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xy) -0.00000000 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:26:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:26:42]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_12_12_1 (19) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.767451759999998 0.000000000000000 0.000000000000000 b 0.000000000000000 9.484176069999998 0.000000000000000 c 0.000000000000000 0.000000000000000 15.887859030000000 Atomic positions (fractional): 1 I 0.72770446976652 0.65486034200183 0.85384554075154 126.904 2 I 0.22770446976652 0.84513965799817 0.14615445924846 126.904 3 I 0.27229553023349 0.15486034200183 0.64615445924846 126.904 4 I 0.77229553023348 0.34513965799817 0.35384554075154 126.904 5 I 0.26639207610886 0.28701681714207 0.27671487433193 126.904 6 I 0.76639207610886 0.21298318285793 0.72328512566807 126.904 7 I 0.73360792389114 0.78701681714207 0.22328512566807 126.904 8 I 0.23360792389114 0.71298318285793 0.77671487433193 126.904 9 I 0.91716870247044 0.85435056711517 0.63281758386334 126.904 10 I 0.41716870247044 0.64564943288483 0.36718241613666 126.904 11 I 0.08283129752956 0.35435056711517 0.86718241613666 126.904 12 I 0.58283129752956 0.14564943288483 0.13281758386334 126.904 13 I 0.59304351578813 0.56068864557839 0.61032667729653 126.904 14 I 0.09304351578813 0.93931135442161 0.38967332270347 126.904 15 I 0.40695648421187 0.06068864557839 0.88967332270347 126.904 16 I 0.90695648421187 0.43931135442161 0.11032667729653 126.904 17 I 0.08579038386565 0.49787469541251 0.52180660425184 126.904 18 I 0.58579038386565 0.00212530458749 0.47819339574816 126.904 19 I 0.91420961613435 0.99787469541251 0.97819339574816 126.904 20 I 0.41420961613435 0.50212530458749 0.02180660425184 126.904 21 Tl 0.77999135927253 0.70238319958899 0.44462412896045 204.383 22 Tl 0.27999135927253 0.79761680041101 0.55537587103955 204.383 23 Tl 0.22000864072747 0.20238319958899 0.05537587103955 204.383 24 Tl 0.72000864072747 0.29761680041101 0.94462412896045 204.383 25 Tl 0.92664459911182 0.16821463102705 0.52493473538797 204.383 26 Tl 0.42664459911182 0.33178536897295 0.47506526461203 204.383 27 Tl 0.07335540088818 0.66821463102705 0.97506526461203 204.383 28 Tl 0.57335540088818 0.83178536897295 0.02493473538797 204.383 29 Tl 0.94115954536200 0.09680054423901 0.21077094563935 204.383 30 Tl 0.44115954536201 0.40319945576099 0.78922905436065 204.383 31 Tl 0.05884045463799 0.59680054423901 0.28922905436065 204.383 32 Tl 0.55884045463800 0.90319945576099 0.71077094563935 204.383 33 Pb 0.57281938419160 0.45960410994066 0.20595730601635 207.200 34 Pb 0.07281938419160 0.04039589005934 0.79404269398365 207.200 35 Pb 0.42718061580840 0.95960410994066 0.29404269398365 207.200 36 Pb 0.92718061580840 0.54039589005934 0.70595730601635 207.200 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.534903519999997 0.000000000000000 0.000000000000000 b 0.000000000000000 18.968352139999997 0.000000000000000 c 0.000000000000000 0.000000000000000 15.887859030000000 Atomic positions (fractional): 1 I 0.36385223488326 0.32743017100091 0.85384554075154 126.904 > 1 2 I 0.86385223488326 0.32743017100091 0.85384554075154 126.904 > 1 3 I 0.36385223488326 0.82743017100091 0.85384554075154 126.904 > 1 4 I 0.86385223488326 0.82743017100091 0.85384554075154 126.904 > 1 5 I 0.11385223488326 0.42256982899909 0.14615445924846 126.904 > 5 6 I 0.61385223488326 0.42256982899909 0.14615445924846 126.904 > 5 7 I 0.11385223488326 0.92256982899909 0.14615445924846 126.904 > 5 8 I 0.61385223488326 0.92256982899909 0.14615445924846 126.904 > 5 9 I 0.13614776511674 0.07743017100091 0.64615445924846 126.904 > 9 10 I 0.63614776511674 0.07743017100091 0.64615445924846 126.904 > 9 11 I 0.13614776511674 0.57743017100091 0.64615445924846 126.904 > 9 12 I 0.63614776511674 0.57743017100091 0.64615445924846 126.904 > 9 13 I 0.38614776511674 0.17256982899909 0.35384554075154 126.904 > 13 14 I 0.88614776511674 0.17256982899909 0.35384554075154 126.904 > 13 15 I 0.38614776511674 0.67256982899909 0.35384554075154 126.904 > 13 16 I 0.88614776511674 0.67256982899909 0.35384554075154 126.904 > 13 17 I 0.13319603805443 0.14350840857103 0.27671487433193 126.904 > 17 18 I 0.63319603805443 0.14350840857103 0.27671487433193 126.904 > 17 19 I 0.13319603805443 0.64350840857103 0.27671487433193 126.904 > 17 20 I 0.63319603805443 0.64350840857103 0.27671487433193 126.904 > 17 21 I 0.38319603805443 0.10649159142897 0.72328512566807 126.904 > 21 22 I 0.88319603805443 0.10649159142897 0.72328512566807 126.904 > 21 23 I 0.38319603805443 0.60649159142897 0.72328512566807 126.904 > 21 24 I 0.88319603805443 0.60649159142897 0.72328512566807 126.904 > 21 25 I 0.36680396194557 0.39350840857103 0.22328512566807 126.904 > 25 26 I 0.86680396194557 0.39350840857103 0.22328512566807 126.904 > 25 27 I 0.36680396194557 0.89350840857103 0.22328512566807 126.904 > 25 28 I 0.86680396194557 0.89350840857103 0.22328512566807 126.904 > 25 29 I 0.11680396194557 0.35649159142897 0.77671487433193 126.904 > 29 30 I 0.61680396194557 0.35649159142897 0.77671487433193 126.904 > 29 31 I 0.11680396194557 0.85649159142897 0.77671487433193 126.904 > 29 32 I 0.61680396194557 0.85649159142897 0.77671487433193 126.904 > 29 33 I 0.45858435123522 0.42717528355758 0.63281758386334 126.904 > 33 34 I 0.95858435123522 0.42717528355758 0.63281758386334 126.904 > 33 35 I 0.45858435123522 0.92717528355758 0.63281758386334 126.904 > 33 36 I 0.95858435123522 0.92717528355758 0.63281758386334 126.904 > 33 37 I 0.20858435123522 0.32282471644242 0.36718241613666 126.904 > 37 38 I 0.70858435123522 0.32282471644242 0.36718241613666 126.904 > 37 39 I 0.20858435123522 0.82282471644242 0.36718241613666 126.904 > 37 40 I 0.70858435123522 0.82282471644242 0.36718241613666 126.904 > 37 41 I 0.04141564876478 0.17717528355758 0.86718241613666 126.904 > 41 42 I 0.54141564876478 0.17717528355758 0.86718241613666 126.904 > 41 43 I 0.04141564876478 0.67717528355758 0.86718241613666 126.904 > 41 44 I 0.54141564876478 0.67717528355758 0.86718241613666 126.904 > 41 45 I 0.29141564876478 0.07282471644242 0.13281758386334 126.904 > 45 46 I 0.79141564876478 0.07282471644242 0.13281758386334 126.904 > 45 47 I 0.29141564876478 0.57282471644242 0.13281758386334 126.904 > 45 48 I 0.79141564876478 0.57282471644242 0.13281758386334 126.904 > 45 49 I 0.29652175789407 0.28034432278919 0.61032667729653 126.904 > 49 50 I 0.79652175789407 0.28034432278919 0.61032667729653 126.904 > 49 51 I 0.29652175789407 0.78034432278919 0.61032667729653 126.904 > 49 52 I 0.79652175789407 0.78034432278919 0.61032667729653 126.904 > 49 53 I 0.04652175789407 0.46965567721081 0.38967332270347 126.904 > 53 54 I 0.54652175789407 0.46965567721081 0.38967332270347 126.904 > 53 55 I 0.04652175789407 0.96965567721081 0.38967332270347 126.904 > 53 56 I 0.54652175789407 0.96965567721081 0.38967332270347 126.904 > 53 57 I 0.20347824210593 0.03034432278919 0.88967332270347 126.904 > 57 58 I 0.70347824210593 0.03034432278919 0.88967332270347 126.904 > 57 59 I 0.20347824210593 0.53034432278919 0.88967332270347 126.904 > 57 60 I 0.70347824210593 0.53034432278919 0.88967332270347 126.904 > 57 61 I 0.45347824210593 0.21965567721081 0.11032667729653 126.904 > 61 62 I 0.95347824210593 0.21965567721081 0.11032667729653 126.904 > 61 63 I 0.45347824210593 0.71965567721081 0.11032667729653 126.904 > 61 64 I 0.95347824210593 0.71965567721081 0.11032667729653 126.904 > 61 65 I 0.04289519193283 0.24893734770625 0.52180660425184 126.904 > 65 66 I 0.54289519193283 0.24893734770625 0.52180660425184 126.904 > 65 67 I 0.04289519193283 0.74893734770625 0.52180660425184 126.904 > 65 68 I 0.54289519193283 0.74893734770625 0.52180660425184 126.904 > 65 69 I 0.29289519193283 0.00106265229375 0.47819339574816 126.904 > 69 70 I 0.79289519193283 0.00106265229375 0.47819339574816 126.904 > 69 71 I 0.29289519193283 0.50106265229375 0.47819339574816 126.904 > 69 72 I 0.79289519193283 0.50106265229375 0.47819339574816 126.904 > 69 73 I 0.45710480806717 0.49893734770625 0.97819339574816 126.904 > 73 74 I 0.95710480806717 0.49893734770625 0.97819339574816 126.904 > 73 75 I 0.45710480806717 0.99893734770625 0.97819339574816 126.904 > 73 76 I 0.95710480806717 0.99893734770625 0.97819339574816 126.904 > 73 77 I 0.20710480806717 0.25106265229375 0.02180660425184 126.904 > 77 78 I 0.70710480806717 0.25106265229375 0.02180660425184 126.904 > 77 79 I 0.20710480806717 0.75106265229375 0.02180660425184 126.904 > 77 80 I 0.70710480806717 0.75106265229375 0.02180660425184 126.904 > 77 81 Tl 0.38999567963627 0.35119159979450 0.44462412896045 204.383 > 81 82 Tl 0.88999567963627 0.35119159979450 0.44462412896045 204.383 > 81 83 Tl 0.38999567963627 0.85119159979450 0.44462412896045 204.383 > 81 84 Tl 0.88999567963627 0.85119159979450 0.44462412896045 204.383 > 81 85 Tl 0.13999567963627 0.39880840020550 0.55537587103955 204.383 > 85 86 Tl 0.63999567963627 0.39880840020550 0.55537587103955 204.383 > 85 87 Tl 0.13999567963627 0.89880840020550 0.55537587103955 204.383 > 85 88 Tl 0.63999567963627 0.89880840020550 0.55537587103955 204.383 > 85 89 Tl 0.11000432036373 0.10119159979450 0.05537587103955 204.383 > 89 90 Tl 0.61000432036373 0.10119159979450 0.05537587103955 204.383 > 89 91 Tl 0.11000432036373 0.60119159979450 0.05537587103955 204.383 > 89 92 Tl 0.61000432036373 0.60119159979450 0.05537587103955 204.383 > 89 93 Tl 0.36000432036373 0.14880840020550 0.94462412896045 204.383 > 93 94 Tl 0.86000432036373 0.14880840020550 0.94462412896045 204.383 > 93 95 Tl 0.36000432036373 0.64880840020550 0.94462412896045 204.383 > 93 96 Tl 0.86000432036373 0.64880840020550 0.94462412896045 204.383 > 93 97 Tl 0.46332229955591 0.08410731551353 0.52493473538797 204.383 > 97 98 Tl 0.96332229955591 0.08410731551353 0.52493473538797 204.383 > 97 99 Tl 0.46332229955591 0.58410731551353 0.52493473538797 204.383 > 97 100 Tl 0.96332229955591 0.58410731551353 0.52493473538797 204.383 > 97 101 Tl 0.21332229955591 0.16589268448647 0.47506526461203 204.383 > 101 102 Tl 0.71332229955591 0.16589268448647 0.47506526461203 204.383 > 101 103 Tl 0.21332229955591 0.66589268448647 0.47506526461203 204.383 > 101 104 Tl 0.71332229955591 0.66589268448647 0.47506526461203 204.383 > 101 105 Tl 0.03667770044409 0.33410731551353 0.97506526461203 204.383 > 105 106 Tl 0.53667770044409 0.33410731551353 0.97506526461203 204.383 > 105 107 Tl 0.03667770044409 0.83410731551353 0.97506526461203 204.383 > 105 108 Tl 0.53667770044409 0.83410731551353 0.97506526461203 204.383 > 105 109 Tl 0.28667770044409 0.41589268448647 0.02493473538797 204.383 > 109 110 Tl 0.78667770044409 0.41589268448647 0.02493473538797 204.383 > 109 111 Tl 0.28667770044409 0.91589268448647 0.02493473538797 204.383 > 109 112 Tl 0.78667770044409 0.91589268448647 0.02493473538797 204.383 > 109 113 Tl 0.47057977268100 0.04840027211951 0.21077094563935 204.383 > 113 114 Tl 0.97057977268100 0.04840027211951 0.21077094563935 204.383 > 113 115 Tl 0.47057977268100 0.54840027211951 0.21077094563935 204.383 > 113 116 Tl 0.97057977268100 0.54840027211951 0.21077094563935 204.383 > 113 117 Tl 0.22057977268100 0.20159972788049 0.78922905436065 204.383 > 117 118 Tl 0.72057977268100 0.20159972788049 0.78922905436065 204.383 > 117 119 Tl 0.22057977268100 0.70159972788049 0.78922905436065 204.383 > 117 120 Tl 0.72057977268100 0.70159972788049 0.78922905436065 204.383 > 117 121 Tl 0.02942022731900 0.29840027211951 0.28922905436065 204.383 > 121 122 Tl 0.52942022731900 0.29840027211951 0.28922905436065 204.383 > 121 123 Tl 0.02942022731900 0.79840027211951 0.28922905436065 204.383 > 121 124 Tl 0.52942022731900 0.79840027211951 0.28922905436065 204.383 > 121 125 Tl 0.27942022731900 0.45159972788049 0.71077094563935 204.383 > 125 126 Tl 0.77942022731900 0.45159972788049 0.71077094563935 204.383 > 125 127 Tl 0.27942022731900 0.95159972788049 0.71077094563935 204.383 > 125 128 Tl 0.77942022731900 0.95159972788049 0.71077094563935 204.383 > 125 129 Pb 0.28640969209580 0.22980205497033 0.20595730601635 207.200 > 129 130 Pb 0.78640969209580 0.22980205497033 0.20595730601635 207.200 > 129 131 Pb 0.28640969209580 0.72980205497033 0.20595730601635 207.200 > 129 132 Pb 0.78640969209580 0.72980205497033 0.20595730601635 207.200 > 129 133 Pb 0.03640969209580 0.02019794502967 0.79404269398365 207.200 > 133 134 Pb 0.53640969209580 0.02019794502967 0.79404269398365 207.200 > 133 135 Pb 0.03640969209580 0.52019794502967 0.79404269398365 207.200 > 133 136 Pb 0.53640969209580 0.52019794502967 0.79404269398365 207.200 > 133 137 Pb 0.21359030790420 0.47980205497033 0.29404269398365 207.200 > 137 138 Pb 0.71359030790420 0.47980205497033 0.29404269398365 207.200 > 137 139 Pb 0.21359030790420 0.97980205497033 0.29404269398365 207.200 > 137 140 Pb 0.71359030790420 0.97980205497033 0.29404269398365 207.200 > 137 141 Pb 0.46359030790420 0.27019794502967 0.70595730601635 207.200 > 141 142 Pb 0.96359030790420 0.27019794502967 0.70595730601635 207.200 > 141 143 Pb 0.46359030790420 0.77019794502967 0.70595730601635 207.200 > 141 144 Pb 0.96359030790420 0.77019794502967 0.70595730601635 207.200 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 7.3530439 0.0000000 0.0000000 0.0000000 7.9398713 0.0000000 0.0000000 0.0000000 8.0039780 -------------------------- Born effective charges -------------------------- 1 I -1.9606428 0.3720643 0.2483279 0.2698231 -1.6782081 -0.1643160 0.4284923 -0.3864000 -2.4840766 2 I -1.9606428 -0.3720643 -0.2483279 -0.2698231 -1.6782081 -0.1643160 -0.4284923 -0.3864000 -2.4840766 3 I -1.9606428 -0.3720643 0.2483279 -0.2698231 -1.6782081 0.1643160 0.4284923 0.3864000 -2.4840766 4 I -1.9606428 0.3720643 -0.2483279 0.2698231 -1.6782081 0.1643160 -0.4284923 0.3864000 -2.4840766 5 I -2.1842650 0.0458646 -0.0907930 -0.0470615 -2.6038501 -0.1071440 -0.1250742 -0.0698210 -1.7835572 6 I -2.1842650 -0.0458646 0.0907930 0.0470615 -2.6038501 -0.1071440 0.1250742 -0.0698210 -1.7835572 7 I -2.1842650 -0.0458646 -0.0907930 0.0470615 -2.6038501 0.1071440 -0.1250742 0.0698210 -1.7835572 8 I -2.1842650 0.0458646 0.0907930 -0.0470615 -2.6038501 0.1071440 0.1250742 0.0698210 -1.7835572 9 I -1.9116200 -0.1631645 -0.1916706 -0.1131393 -2.7854850 -0.0503045 -0.1009980 0.0886429 -2.0617254 10 I -1.9116200 0.1631645 0.1916706 0.1131393 -2.7854850 -0.0503045 0.1009980 0.0886429 -2.0617254 11 I -1.9116200 0.1631645 -0.1916706 0.1131393 -2.7854850 0.0503045 -0.1009980 -0.0886429 -2.0617254 12 I -1.9116200 -0.1631645 0.1916706 -0.1131393 -2.7854850 0.0503045 0.1009980 -0.0886429 -2.0617254 13 I -2.2395311 -0.1800613 -0.2841801 -0.2936638 -1.6799115 0.1242701 -0.3331098 0.1635619 -2.3722819 14 I -2.2395311 0.1800613 0.2841801 0.2936638 -1.6799115 0.1242701 0.3331098 0.1635619 -2.3722819 15 I -2.2395311 0.1800613 -0.2841801 0.2936638 -1.6799115 -0.1242701 -0.3331098 -0.1635619 -2.3722819 16 I -2.2395311 -0.1800613 0.2841801 -0.2936638 -1.6799115 -0.1242701 0.3331098 -0.1635619 -2.3722819 17 I -2.0343615 -0.1132528 0.5359330 0.0507402 -2.2179412 -0.2590670 0.5045923 -0.1547161 -2.1919619 18 I -2.0343615 0.1132528 -0.5359330 -0.0507402 -2.2179412 -0.2590670 -0.5045923 -0.1547161 -2.1919619 19 I -2.0343615 0.1132528 0.5359330 -0.0507402 -2.2179412 0.2590670 0.5045923 0.1547161 -2.1919619 20 I -2.0343615 -0.1132528 -0.5359330 0.0507402 -2.2179412 0.2590670 -0.5045923 0.1547161 -2.1919619 21 Tl 2.3103799 -0.1069648 0.3118990 -0.0994705 2.0209324 0.0121661 0.2670873 -0.0978103 2.3051524 22 Tl 2.3103799 0.1069648 -0.3118990 0.0994705 2.0209324 0.0121661 -0.2670873 -0.0978103 2.3051524 23 Tl 2.3103799 0.1069648 0.3118990 0.0994705 2.0209324 -0.0121661 0.2670873 0.0978103 2.3051524 24 Tl 2.3103799 -0.1069648 -0.3118990 -0.0994705 2.0209324 -0.0121661 -0.2670873 0.0978103 2.3051524 25 Tl 1.8501466 0.1124341 0.2007912 0.2104184 2.5112876 -0.0076985 0.3210120 0.0191264 2.4135698 26 Tl 1.8501466 -0.1124341 -0.2007912 -0.2104184 2.5112876 -0.0076985 -0.3210120 0.0191264 2.4135698 27 Tl 1.8501466 -0.1124341 0.2007912 -0.2104184 2.5112876 0.0076985 0.3210120 -0.0191264 2.4135698 28 Tl 1.8501466 0.1124341 -0.2007912 0.2104184 2.5112876 0.0076985 -0.3210120 -0.0191264 2.4135698 29 Tl 2.5822328 -0.1306580 0.3843666 -0.1561035 2.4237925 -0.0905622 0.3989077 -0.1598338 1.9501034 30 Tl 2.5822328 0.1306580 -0.3843666 0.1561035 2.4237925 -0.0905622 -0.3989077 -0.1598338 1.9501034 31 Tl 2.5822328 0.1306580 0.3843666 0.1561035 2.4237925 0.0905622 0.3989077 0.1598338 1.9501034 32 Tl 2.5822328 -0.1306580 -0.3843666 -0.1561035 2.4237925 0.0905622 -0.3989077 0.1598338 1.9501034 33 Pb 3.5876612 0.1935185 -0.0340431 0.3682439 4.0093833 0.6696963 0.0463771 0.4532033 4.2247774 34 Pb 3.5876612 -0.1935185 0.0340431 -0.3682439 4.0093833 0.6696963 -0.0463771 0.4532033 4.2247774 35 Pb 3.5876612 -0.1935185 -0.0340431 -0.3682439 4.0093833 -0.6696963 0.0463771 -0.4532033 4.2247774 36 Pb 3.5876612 0.1935185 0.0340431 0.3682439 4.0093833 -0.6696963 -0.0463771 -0.4532033 4.2247774 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: -0.00000000 (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 5 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: 0.38, Number of G-points: 293, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/24) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 24 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 0.547 ( 0.000 0.000 0.000) 0.000 0.583 ( 0.000 0.000 0.000) 0.000 0.661 ( 0.000 0.000 0.000) 0.000 0.666 ( 0.000 0.000 0.000) 0.000 0.685 ( 0.000 0.000 0.000) 0.000 0.689 ( 0.000 0.000 0.000) 0.000 0.746 ( 0.000 0.000 0.000) 0.000 0.776 ( 0.000 0.000 0.000) 0.000 0.789 ( 0.000 0.000 0.000) 0.000 0.823 ( 0.000 0.000 0.000) 0.000 0.846 ( 0.000 0.000 0.000) 0.000 0.849 ( 0.000 0.000 0.000) 0.000 0.866 ( 0.000 0.000 0.000) 0.000 0.873 ( 0.000 0.000 0.000) 0.000 0.875 ( 0.000 0.000 0.000) 0.000 0.907 ( 0.000 0.000 0.000) 0.000 0.908 ( 0.000 0.000 0.000) 0.000 0.936 ( 0.000 0.000 0.000) 0.000 0.950 ( 0.000 0.000 0.000) 0.000 0.968 ( 0.000 0.000 0.000) 0.000 0.970 ( 0.000 0.000 0.000) 0.000 0.978 ( 0.000 0.000 0.000) 0.000 1.006 ( 0.000 0.000 0.000) 0.000 1.017 ( 0.000 0.000 0.000) 0.000 1.028 ( 0.000 0.000 0.000) 0.000 1.033 ( 0.000 0.000 0.000) 0.000 1.037 ( 0.000 0.000 0.000) 0.000 1.104 ( 0.000 0.000 0.000) 0.000 1.111 ( 0.000 0.000 0.000) 0.000 1.164 ( 0.000 0.000 0.000) 0.000 1.182 ( 0.000 0.000 0.000) 0.000 1.200 ( 0.000 0.000 0.000) 0.000 1.240 ( 0.000 0.000 0.000) 0.000 1.244 ( 0.000 0.000 0.000) 0.000 1.269 ( 0.000 0.000 0.000) 0.000 1.307 ( 0.000 0.000 0.000) 0.000 1.308 ( 0.000 0.000 0.000) 0.000 1.319 ( 0.000 0.000 0.000) 0.000 1.324 ( 0.000 0.000 0.000) 0.000 1.329 ( 0.000 0.000 0.000) 0.000 1.339 ( 0.000 0.000 0.000) 0.000 1.376 ( 0.000 0.000 0.000) 0.000 1.386 ( 0.000 0.000 0.000) 0.000 1.406 ( 0.000 0.000 0.000) 0.000 1.432 ( 0.000 0.000 0.000) 0.000 1.436 ( 0.000 0.000 0.000) 0.000 1.462 ( 0.000 0.000 0.000) 0.000 1.469 ( 0.000 0.000 0.000) 0.000 1.516 ( 0.000 0.000 0.000) 0.000 1.562 ( 0.000 0.000 0.000) 0.000 1.563 ( 0.000 0.000 0.000) 0.000 1.566 ( 0.000 0.000 0.000) 0.000 1.608 ( 0.000 0.000 0.000) 0.000 1.633 ( 0.000 0.000 0.000) 0.000 1.652 ( 0.000 0.000 0.000) 0.000 1.703 ( 0.000 0.000 0.000) 0.000 1.710 ( 0.000 0.000 0.000) 0.000 1.715 ( 0.000 0.000 0.000) 0.000 1.730 ( 0.000 0.000 0.000) 0.000 1.765 ( 0.000 0.000 0.000) 0.000 1.777 ( 0.000 0.000 0.000) 0.000 1.785 ( 0.000 0.000 0.000) 0.000 1.831 ( 0.000 0.000 0.000) 0.000 1.831 ( 0.000 0.000 0.000) 0.000 1.841 ( 0.000 0.000 0.000) 0.000 1.847 ( 0.000 0.000 0.000) 0.000 1.855 ( 0.000 0.000 0.000) 0.000 1.862 ( 0.000 0.000 0.000) 0.000 1.868 ( 0.000 0.000 0.000) 0.000 1.891 ( 0.000 0.000 0.000) 0.000 1.912 ( 0.000 0.000 0.000) 0.000 1.935 ( 0.000 0.000 0.000) 0.000 1.965 ( 0.000 0.000 0.000) 0.000 2.041 ( 0.000 0.000 0.000) 0.000 2.049 ( 0.000 0.000 0.000) 0.000 2.086 ( 0.000 0.000 0.000) 0.000 2.108 ( 0.000 0.000 0.000) 0.000 2.149 ( 0.000 0.000 0.000) 0.000 2.163 ( 0.000 0.000 0.000) 0.000 2.180 ( 0.000 0.000 0.000) 0.000 2.180 ( 0.000 0.000 0.000) 0.000 2.211 ( 0.000 0.000 0.000) 0.000 2.240 ( 0.000 0.000 0.000) 0.000 2.261 ( 0.000 0.000 0.000) 0.000 2.268 ( 0.000 0.000 0.000) 0.000 2.278 ( 0.000 0.000 0.000) 0.000 2.303 ( 0.000 0.000 0.000) 0.000 2.307 ( 0.000 0.000 0.000) 0.000 2.368 ( 0.000 0.000 0.000) 0.000 2.371 ( 0.000 0.000 0.000) 0.000 2.395 ( 0.000 0.000 0.000) 0.000 2.415 ( 0.000 0.000 0.000) 0.000 2.488 ( 0.000 0.000 0.000) 0.000 2.546 ( 0.000 0.000 0.000) 0.000 2.593 ( 0.000 0.000 0.000) 0.000 2.629 ( 0.000 0.000 0.000) 0.000 2.640 ( 0.000 0.000 0.000) 0.000 2.783 ( 0.000 0.000 0.000) 0.000 2.800 ( 0.000 0.000 0.000) 0.000 2.911 ( 0.000 0.000 0.000) 0.000 2.992 ( 0.000 0.000 0.000) 0.000 3.032 ( 0.000 0.000 0.000) 0.000 3.071 ( 0.000 0.000 0.000) 0.000 3.099 ( 0.000 0.000 0.000) 0.000 3.168 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/24) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.227 ( 11.347 0.000 0.000) 11.347 0.229 ( 11.800 0.000 0.000) 11.800 0.380 ( 19.151 0.000 0.000) 19.151 0.561 ( 1.443 0.000 0.000) 1.443 0.577 ( -0.140 0.000 0.000) 0.140 0.663 ( -0.076 0.000 0.000) 0.076 0.675 ( -0.505 0.000 0.000) 0.505 0.679 ( 1.130 0.000 0.000) 1.130 0.696 ( 0.436 0.000 0.000) 0.436 0.723 ( -2.100 0.000 0.000) 2.100 0.770 ( -0.924 0.000 0.000) 0.924 0.795 ( -0.653 0.000 0.000) 0.653 0.817 ( 0.172 0.000 0.000) 0.172 0.825 ( -2.080 0.000 0.000) 2.080 0.831 ( -2.654 0.000 0.000) 2.654 0.859 ( -0.126 0.000 0.000) 0.126 0.863 ( 0.319 0.000 0.000) 0.319 0.891 ( 1.650 0.000 0.000) 1.650 0.903 ( -0.868 0.000 0.000) 0.868 0.910 ( -1.424 0.000 0.000) 1.424 0.926 ( 0.672 0.000 0.000) 0.672 0.942 ( -2.598 0.000 0.000) 2.598 0.946 ( -1.081 0.000 0.000) 1.081 0.963 ( -0.358 0.000 0.000) 0.358 0.969 ( -0.508 0.000 0.000) 0.508 0.981 ( -0.319 0.000 0.000) 0.319 0.999 ( -0.027 0.000 0.000) 0.027 1.026 ( -0.026 0.000 0.000) 0.026 1.051 ( 0.532 0.000 0.000) 0.532 1.068 ( 1.572 0.000 0.000) 1.572 1.113 ( 0.664 0.000 0.000) 0.664 1.129 ( -0.468 0.000 0.000) 0.468 1.162 ( -0.067 0.000 0.000) 0.067 1.188 ( -0.446 0.000 0.000) 0.446 1.210 ( 0.719 0.000 0.000) 0.719 1.229 ( -1.404 0.000 0.000) 1.404 1.236 ( 1.061 0.000 0.000) 1.061 1.276 ( 0.695 0.000 0.000) 0.695 1.293 ( -0.508 0.000 0.000) 0.508 1.327 ( -0.467 0.000 0.000) 0.467 1.331 ( -1.174 0.000 0.000) 1.174 1.339 ( 0.146 0.000 0.000) 0.146 1.347 ( 1.949 0.000 0.000) 1.949 1.364 ( 0.689 0.000 0.000) 0.689 1.379 ( -1.554 0.000 0.000) 1.554 1.408 ( 2.381 0.000 0.000) 2.381 1.420 ( -0.968 0.000 0.000) 0.968 1.435 ( 1.044 0.000 0.000) 1.044 1.440 ( 0.788 0.000 0.000) 0.788 1.463 ( 0.153 0.000 0.000) 0.153 1.521 ( 0.407 0.000 0.000) 0.407 1.528 ( -1.034 0.000 0.000) 1.034 1.548 ( -1.377 0.000 0.000) 1.377 1.581 ( 1.483 0.000 0.000) 1.483 1.596 ( -2.632 0.000 0.000) 2.632 1.599 ( -1.633 0.000 0.000) 1.633 1.624 ( -3.230 0.000 0.000) 3.230 1.653 ( -3.012 0.000 0.000) 3.012 1.695 ( 0.916 0.000 0.000) 0.916 1.702 ( 0.334 0.000 0.000) 0.334 1.744 ( 1.086 0.000 0.000) 1.086 1.762 ( -0.356 0.000 0.000) 0.356 1.778 ( -1.510 0.000 0.000) 1.510 1.788 ( -2.218 0.000 0.000) 2.218 1.790 ( -0.340 0.000 0.000) 0.340 1.794 ( 1.042 0.000 0.000) 1.042 1.828 ( -0.013 0.000 0.000) 0.013 1.832 ( -0.394 0.000 0.000) 0.394 1.850 ( -1.587 0.000 0.000) 1.587 1.871 ( -0.379 0.000 0.000) 0.379 1.893 ( 1.779 0.000 0.000) 1.779 1.902 ( 1.690 0.000 0.000) 1.690 1.905 ( 1.129 0.000 0.000) 1.129 1.927 ( -0.887 0.000 0.000) 0.887 1.932 ( -0.062 0.000 0.000) 0.062 2.031 ( 0.095 0.000 0.000) 0.095 2.041 ( -1.170 0.000 0.000) 1.170 2.088 ( -1.093 0.000 0.000) 1.093 2.103 ( 1.099 0.000 0.000) 1.099 2.122 ( -0.879 0.000 0.000) 0.879 2.135 ( 0.601 0.000 0.000) 0.601 2.194 ( 0.765 0.000 0.000) 0.765 2.211 ( 1.585 0.000 0.000) 1.585 2.225 ( -0.269 0.000 0.000) 0.269 2.243 ( 1.066 0.000 0.000) 1.066 2.251 ( -0.896 0.000 0.000) 0.896 2.260 ( -0.308 0.000 0.000) 0.308 2.282 ( 1.474 0.000 0.000) 1.474 2.283 ( 1.350 0.000 0.000) 1.350 2.327 ( 0.484 0.000 0.000) 0.484 2.342 ( -1.964 0.000 0.000) 1.964 2.366 ( -0.158 0.000 0.000) 0.158 2.408 ( -0.789 0.000 0.000) 0.789 2.439 ( 3.605 0.000 0.000) 3.605 2.486 ( -0.345 0.000 0.000) 0.345 2.527 ( -1.725 0.000 0.000) 1.725 2.582 ( -0.011 0.000 0.000) 0.011 2.593 ( -2.743 0.000 0.000) 2.743 2.652 ( 0.388 0.000 0.000) 0.388 2.750 ( -1.943 0.000 0.000) 1.943 2.787 ( 0.370 0.000 0.000) 0.370 2.799 ( -0.068 0.000 0.000) 0.068 2.916 ( 0.672 0.000 0.000) 0.672 3.000 ( 0.862 0.000 0.000) 0.862 3.035 ( -0.687 0.000 0.000) 0.687 3.069 ( -0.174 0.000 0.000) 0.174 3.099 ( 0.031 0.000 0.000) 0.031 3.263 ( -3.082 0.000 0.000) 3.082 ======================= Grid point 2 (3/24) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.424 ( 9.274 0.000 0.000) 9.274 0.441 ( 10.251 0.000 0.000) 10.251 0.564 ( 0.994 0.000 0.000) 0.994 0.591 ( 1.704 0.000 0.000) 1.704 0.651 ( -1.342 0.000 0.000) 1.342 0.659 ( -1.198 0.000 0.000) 1.198 0.667 ( -2.754 0.000 0.000) 2.754 0.704 ( 0.881 0.000 0.000) 0.881 0.721 ( 1.666 0.000 0.000) 1.666 0.730 ( 9.835 0.000 0.000) 9.835 0.744 ( -1.275 0.000 0.000) 1.275 0.751 ( -2.210 0.000 0.000) 2.210 0.772 ( -0.118 0.000 0.000) 0.118 0.815 ( -1.287 0.000 0.000) 1.287 0.826 ( 0.296 0.000 0.000) 0.296 0.848 ( -0.683 0.000 0.000) 0.683 0.852 ( 0.612 0.000 0.000) 0.612 0.885 ( -0.712 0.000 0.000) 0.712 0.894 ( 1.197 0.000 0.000) 1.197 0.902 ( -0.246 0.000 0.000) 0.246 0.922 ( -1.943 0.000 0.000) 1.943 0.928 ( -1.303 0.000 0.000) 1.303 0.939 ( 0.015 0.000 0.000) 0.015 0.955 ( 2.512 0.000 0.000) 2.512 0.986 ( 1.716 0.000 0.000) 1.716 0.990 ( 1.665 0.000 0.000) 1.665 1.021 ( 1.157 0.000 0.000) 1.157 1.047 ( -0.451 0.000 0.000) 0.451 1.050 ( 2.494 0.000 0.000) 2.494 1.067 ( -1.207 0.000 0.000) 1.207 1.112 ( -0.753 0.000 0.000) 0.753 1.116 ( -1.087 0.000 0.000) 1.087 1.159 ( -1.626 0.000 0.000) 1.626 1.163 ( -0.265 0.000 0.000) 0.265 1.185 ( -2.964 0.000 0.000) 2.964 1.225 ( 0.509 0.000 0.000) 0.509 1.244 ( -4.715 0.000 0.000) 4.715 1.261 ( 1.486 0.000 0.000) 1.486 1.285 ( -2.474 0.000 0.000) 2.474 1.308 ( 1.917 0.000 0.000) 1.917 1.325 ( -2.092 0.000 0.000) 2.092 1.333 ( 0.752 0.000 0.000) 0.752 1.343 ( -2.522 0.000 0.000) 2.522 1.378 ( 1.350 0.000 0.000) 1.350 1.382 ( 1.419 0.000 0.000) 1.419 1.414 ( -1.083 0.000 0.000) 1.083 1.436 ( 1.068 0.000 0.000) 1.068 1.469 ( 2.169 0.000 0.000) 2.169 1.470 ( 0.082 0.000 0.000) 0.082 1.471 ( 1.470 0.000 0.000) 1.470 1.511 ( -0.392 0.000 0.000) 0.392 1.519 ( -2.015 0.000 0.000) 2.015 1.537 ( 1.313 0.000 0.000) 1.313 1.550 ( -0.875 0.000 0.000) 0.875 1.558 ( -1.692 0.000 0.000) 1.692 1.592 ( 0.135 0.000 0.000) 0.135 1.596 ( -0.638 0.000 0.000) 0.638 1.618 ( 0.188 0.000 0.000) 0.188 1.710 ( 0.438 0.000 0.000) 0.438 1.710 ( 0.445 0.000 0.000) 0.445 1.729 ( -2.747 0.000 0.000) 2.747 1.738 ( -2.382 0.000 0.000) 2.382 1.754 ( -0.329 0.000 0.000) 0.329 1.764 ( 0.773 0.000 0.000) 0.773 1.781 ( -1.377 0.000 0.000) 1.377 1.807 ( 0.275 0.000 0.000) 0.275 1.811 ( -1.033 0.000 0.000) 1.033 1.825 ( -1.025 0.000 0.000) 1.025 1.842 ( 0.528 0.000 0.000) 0.528 1.857 ( -0.663 0.000 0.000) 0.663 1.897 ( -0.757 0.000 0.000) 0.757 1.901 ( -1.239 0.000 0.000) 1.239 1.920 ( 0.958 0.000 0.000) 0.958 1.932 ( 1.554 0.000 0.000) 1.554 1.945 ( -0.108 0.000 0.000) 0.108 2.003 ( -2.346 0.000 0.000) 2.346 2.050 ( 1.365 0.000 0.000) 1.365 2.077 ( -0.228 0.000 0.000) 0.228 2.111 ( -0.193 0.000 0.000) 0.193 2.120 ( 0.371 0.000 0.000) 0.371 2.157 ( 1.592 0.000 0.000) 1.592 2.184 ( -1.104 0.000 0.000) 1.104 2.207 ( -0.430 0.000 0.000) 0.430 2.210 ( -1.436 0.000 0.000) 1.436 2.250 ( -0.533 0.000 0.000) 0.533 2.254 ( -0.355 0.000 0.000) 0.355 2.268 ( 1.393 0.000 0.000) 1.393 2.301 ( -0.055 0.000 0.000) 0.055 2.320 ( 1.254 0.000 0.000) 1.254 2.348 ( 2.970 0.000 0.000) 2.970 2.351 ( 3.149 0.000 0.000) 3.149 2.379 ( 1.490 0.000 0.000) 1.490 2.384 ( -1.732 0.000 0.000) 1.732 2.471 ( -1.214 0.000 0.000) 1.214 2.481 ( -2.905 0.000 0.000) 2.905 2.495 ( 0.584 0.000 0.000) 0.584 2.542 ( -1.145 0.000 0.000) 1.145 2.579 ( -0.409 0.000 0.000) 0.409 2.658 ( 0.376 0.000 0.000) 0.376 2.707 ( -2.240 0.000 0.000) 2.240 2.793 ( 0.146 0.000 0.000) 0.146 2.797 ( -0.152 0.000 0.000) 0.152 2.941 ( 1.898 0.000 0.000) 1.898 3.015 ( -1.384 0.000 0.000) 1.384 3.024 ( 1.565 0.000 0.000) 1.565 3.064 ( -0.373 0.000 0.000) 0.373 3.102 ( 0.427 0.000 0.000) 0.427 3.192 ( -4.041 0.000 0.000) 4.041 ======================= Grid point 3 (4/24) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.563 ( -3.915 0.000 0.000) 3.915 0.563 ( 3.915 0.000 0.000) 3.915 0.594 ( -3.554 0.000 0.000) 3.554 0.594 ( 3.554 0.000 0.000) 3.554 0.625 ( -0.554 0.000 0.000) 0.554 0.625 ( 0.554 0.000 0.000) 0.554 0.652 ( -2.660 0.000 0.000) 2.660 0.652 ( 2.660 0.000 0.000) 2.660 0.717 ( -1.053 0.000 0.000) 1.053 0.717 ( 1.053 0.000 0.000) 1.053 0.750 ( -1.022 0.000 0.000) 1.022 0.750 ( 1.022 0.000 0.000) 1.022 0.800 ( -0.073 0.000 0.000) 0.073 0.800 ( 0.073 0.000 0.000) 0.073 0.847 ( -1.883 0.000 0.000) 1.883 0.847 ( 1.883 0.000 0.000) 1.883 0.873 ( -0.335 0.000 0.000) 0.335 0.873 ( 0.335 0.000 0.000) 0.335 0.904 ( -1.819 0.000 0.000) 1.819 0.904 ( 1.819 0.000 0.000) 1.819 0.926 ( -0.744 0.000 0.000) 0.744 0.926 ( 0.744 0.000 0.000) 0.744 0.980 ( -1.115 0.000 0.000) 1.115 0.980 ( 1.115 0.000 0.000) 1.115 1.019 ( -0.138 0.000 0.000) 0.138 1.019 ( 0.138 0.000 0.000) 0.138 1.052 ( -3.057 0.000 0.000) 3.057 1.052 ( 3.057 0.000 0.000) 3.057 1.073 ( -3.886 0.000 0.000) 3.886 1.073 ( 3.886 0.000 0.000) 3.886 1.097 ( -1.477 0.000 0.000) 1.477 1.097 ( 1.477 0.000 0.000) 1.477 1.132 ( -6.793 0.000 0.000) 6.793 1.132 ( 6.793 0.000 0.000) 6.793 1.162 ( -2.399 0.000 0.000) 2.399 1.162 ( 2.399 0.000 0.000) 2.399 1.218 ( -0.490 0.000 0.000) 0.490 1.218 ( 0.490 0.000 0.000) 0.490 1.300 ( -1.642 0.000 0.000) 1.642 1.300 ( 1.642 0.000 0.000) 1.642 1.320 ( -0.137 0.000 0.000) 0.137 1.320 ( 0.137 0.000 0.000) 0.137 1.369 ( -2.372 0.000 0.000) 2.372 1.369 ( 2.372 0.000 0.000) 2.372 1.399 ( -0.384 0.000 0.000) 0.384 1.399 ( 0.384 0.000 0.000) 0.384 1.474 ( -0.049 0.000 0.000) 0.049 1.474 ( 0.049 0.000 0.000) 0.049 1.478 ( -2.055 0.000 0.000) 2.055 1.478 ( 2.055 0.000 0.000) 2.055 1.495 ( -1.736 0.000 0.000) 1.736 1.495 ( 1.736 0.000 0.000) 1.736 1.530 ( -1.532 0.000 0.000) 1.532 1.530 ( 1.532 0.000 0.000) 1.532 1.586 ( -0.730 0.000 0.000) 0.730 1.586 ( 0.730 0.000 0.000) 0.730 1.619 ( -0.971 0.000 0.000) 0.971 1.619 ( 0.971 0.000 0.000) 0.971 1.703 ( -0.866 0.000 0.000) 0.866 1.703 ( 0.866 0.000 0.000) 0.866 1.722 ( -0.123 0.000 0.000) 0.123 1.722 ( 0.123 0.000 0.000) 0.123 1.749 ( -0.318 0.000 0.000) 0.318 1.749 ( 0.318 0.000 0.000) 0.318 1.781 ( -1.440 0.000 0.000) 1.440 1.781 ( 1.440 0.000 0.000) 1.440 1.817 ( -0.571 0.000 0.000) 0.571 1.817 ( 0.571 0.000 0.000) 0.571 1.847 ( -0.268 0.000 0.000) 0.268 1.847 ( 0.268 0.000 0.000) 0.268 1.888 ( -0.007 0.000 0.000) 0.007 1.888 ( 0.007 0.000 0.000) 0.007 1.934 ( -0.607 0.000 0.000) 0.607 1.934 ( 0.607 0.000 0.000) 0.607 1.964 ( -1.816 0.000 0.000) 1.816 1.964 ( 1.816 0.000 0.000) 1.816 2.070 ( -0.667 0.000 0.000) 0.667 2.070 ( 0.667 0.000 0.000) 0.667 2.114 ( -0.510 0.000 0.000) 0.510 2.114 ( 0.510 0.000 0.000) 0.510 2.177 ( -0.014 0.000 0.000) 0.014 2.177 ( 0.014 0.000 0.000) 0.014 2.200 ( -0.695 0.000 0.000) 0.695 2.200 ( 0.695 0.000 0.000) 0.695 2.242 ( -0.032 0.000 0.000) 0.032 2.242 ( 0.032 0.000 0.000) 0.032 2.291 ( -0.925 0.000 0.000) 0.925 2.291 ( 0.925 0.000 0.000) 0.925 2.349 ( -1.793 0.000 0.000) 1.793 2.349 ( 1.793 0.000 0.000) 1.793 2.400 ( -0.686 0.000 0.000) 0.686 2.400 ( 0.686 0.000 0.000) 0.686 2.420 ( -3.546 0.000 0.000) 3.546 2.420 ( 3.546 0.000 0.000) 3.546 2.457 ( -1.242 0.000 0.000) 1.242 2.457 ( 1.242 0.000 0.000) 1.242 2.563 ( -1.350 0.000 0.000) 1.350 2.563 ( 1.350 0.000 0.000) 1.350 2.673 ( -1.294 0.000 0.000) 1.294 2.673 ( 1.294 0.000 0.000) 1.294 2.794 ( -0.091 0.000 0.000) 0.091 2.794 ( 0.091 0.000 0.000) 0.091 2.982 ( -2.140 0.000 0.000) 2.140 2.982 ( 2.140 0.000 0.000) 2.140 3.052 ( -1.077 0.000 0.000) 1.077 3.052 ( 1.077 0.000 0.000) 1.077 3.126 ( -2.434 0.000 0.000) 2.434 3.126 ( 2.434 0.000 0.000) 2.434 ======================= Grid point 7 (5/24) ======================= q-point: ( 0.00 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.238 ( 0.000 11.403 0.000) 11.403 0.258 ( 0.000 11.432 0.000) 11.432 0.423 ( 0.000 17.190 0.000) 17.190 0.589 ( 0.000 1.196 0.000) 1.196 0.644 ( 0.000 7.405 0.000) 7.405 0.650 ( 0.000 -0.191 0.000) 0.191 0.681 ( 0.000 -0.515 0.000) 0.515 0.694 ( 0.000 2.342 0.000) 2.342 0.710 ( 0.000 0.672 0.000) 0.672 0.714 ( 0.000 -1.418 0.000) 1.418 0.781 ( 0.000 -2.404 0.000) 2.404 0.785 ( 0.000 -1.973 0.000) 1.973 0.806 ( 0.000 1.717 0.000) 1.717 0.831 ( 0.000 -1.189 0.000) 1.189 0.844 ( 0.000 0.397 0.000) 0.397 0.850 ( 0.000 -1.182 0.000) 1.182 0.860 ( 0.000 -0.236 0.000) 0.236 0.879 ( 0.000 -1.191 0.000) 1.191 0.883 ( 0.000 0.249 0.000) 0.249 0.911 ( 0.000 0.200 0.000) 0.200 0.944 ( 0.000 0.138 0.000) 0.138 0.950 ( 0.000 0.715 0.000) 0.715 0.976 ( 0.000 -0.698 0.000) 0.698 0.978 ( 0.000 -1.615 0.000) 1.615 1.003 ( 0.000 0.806 0.000) 0.806 1.020 ( 0.000 -1.713 0.000) 1.713 1.026 ( 0.000 2.463 0.000) 2.463 1.031 ( 0.000 0.561 0.000) 0.561 1.051 ( 0.000 1.138 0.000) 1.138 1.059 ( 0.000 -0.370 0.000) 0.370 1.083 ( 0.000 1.282 0.000) 1.282 1.103 ( 0.000 -0.686 0.000) 0.686 1.130 ( 0.000 -0.728 0.000) 0.728 1.168 ( 0.000 -2.987 0.000) 2.987 1.221 ( 0.000 1.528 0.000) 1.528 1.226 ( 0.000 0.228 0.000) 0.228 1.257 ( 0.000 -0.666 0.000) 0.666 1.269 ( 0.000 -0.375 0.000) 0.375 1.284 ( 0.000 -0.893 0.000) 0.893 1.312 ( 0.000 -1.509 0.000) 1.509 1.326 ( 0.000 3.785 0.000) 3.785 1.341 ( 0.000 -0.928 0.000) 0.928 1.361 ( 0.000 2.143 0.000) 2.143 1.376 ( 0.000 -0.368 0.000) 0.368 1.379 ( 0.000 -1.751 0.000) 1.751 1.412 ( 0.000 -0.449 0.000) 0.449 1.427 ( 0.000 0.355 0.000) 0.355 1.458 ( 0.000 2.820 0.000) 2.820 1.471 ( 0.000 0.343 0.000) 0.343 1.483 ( 0.000 3.171 0.000) 3.171 1.484 ( 0.000 -2.726 0.000) 2.726 1.528 ( 0.000 -1.953 0.000) 1.953 1.541 ( 0.000 -3.330 0.000) 3.330 1.544 ( 0.000 -0.001 0.000) 0.001 1.567 ( 0.000 -0.176 0.000) 0.176 1.619 ( 0.000 -0.602 0.000) 0.602 1.641 ( 0.000 -0.964 0.000) 0.964 1.644 ( 0.000 0.728 0.000) 0.728 1.660 ( 0.000 -3.863 0.000) 3.863 1.695 ( 0.000 -0.515 0.000) 0.515 1.713 ( 0.000 -1.512 0.000) 1.512 1.737 ( 0.000 -0.594 0.000) 0.594 1.760 ( 0.000 0.023 0.000) 0.023 1.799 ( 0.000 -2.274 0.000) 2.274 1.801 ( 0.000 -0.026 0.000) 0.026 1.816 ( 0.000 -0.382 0.000) 0.382 1.836 ( 0.000 -0.232 0.000) 0.232 1.837 ( 0.000 -1.526 0.000) 1.526 1.845 ( 0.000 -1.341 0.000) 1.341 1.861 ( 0.000 0.303 0.000) 0.303 1.876 ( 0.000 1.853 0.000) 1.853 1.908 ( 0.000 0.223 0.000) 0.223 1.937 ( 0.000 0.149 0.000) 0.149 1.969 ( 0.000 1.494 0.000) 1.494 1.983 ( 0.000 3.687 0.000) 3.687 2.033 ( 0.000 -0.840 0.000) 0.840 2.033 ( 0.000 -0.823 0.000) 0.823 2.062 ( 0.000 1.222 0.000) 1.222 2.109 ( 0.000 -0.722 0.000) 0.722 2.127 ( 0.000 -2.912 0.000) 2.912 2.140 ( 0.000 -0.484 0.000) 0.484 2.151 ( 0.000 1.462 0.000) 1.462 2.171 ( 0.000 -0.904 0.000) 0.904 2.197 ( 0.000 -0.480 0.000) 0.480 2.242 ( 0.000 -0.059 0.000) 0.059 2.252 ( 0.000 -0.643 0.000) 0.643 2.273 ( 0.000 -0.894 0.000) 0.894 2.282 ( 0.000 0.290 0.000) 0.290 2.295 ( 0.000 -0.221 0.000) 0.221 2.319 ( 0.000 0.589 0.000) 0.589 2.364 ( 0.000 1.338 0.000) 1.338 2.374 ( 0.000 1.075 0.000) 1.075 2.402 ( 0.000 2.198 0.000) 2.198 2.458 ( 0.000 2.659 0.000) 2.659 2.492 ( 0.000 0.354 0.000) 0.354 2.559 ( 0.000 0.910 0.000) 0.910 2.600 ( 0.000 0.866 0.000) 0.866 2.634 ( 0.000 -0.541 0.000) 0.541 2.639 ( 0.000 1.868 0.000) 1.868 2.760 ( 0.000 -1.648 0.000) 1.648 2.781 ( 0.000 -0.134 0.000) 0.134 2.798 ( 0.000 -0.251 0.000) 0.251 2.890 ( 0.000 -1.588 0.000) 1.588 3.041 ( 0.000 0.463 0.000) 0.463 3.066 ( 0.000 -0.521 0.000) 0.521 3.080 ( 0.000 -1.971 0.000) 1.971 3.154 ( 0.000 -0.845 0.000) 0.845 3.178 ( 0.000 -0.202 0.000) 0.202 ======================= Grid point 8 (6/24) ======================= q-point: ( 0.17 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.290 ( 6.318 7.061 0.000) 9.474 0.324 ( 6.898 7.654 0.000) 10.303 0.569 ( 8.892 8.656 0.000) 12.409 0.589 ( 0.963 1.318 0.000) 1.633 0.622 ( 0.869 6.083 0.000) 6.144 0.672 ( -0.957 -0.283 0.000) 0.998 0.678 ( 0.982 -0.366 0.000) 1.048 0.684 ( -1.069 -0.455 0.000) 1.161 0.702 ( 0.134 2.189 0.000) 2.193 0.717 ( 0.403 2.015 0.000) 2.055 0.770 ( -1.017 -1.091 0.000) 1.491 0.788 ( 0.112 -0.503 0.000) 0.515 0.813 ( 0.217 0.959 0.000) 0.984 0.822 ( -1.079 -2.031 0.000) 2.299 0.831 ( -0.933 0.715 0.000) 1.176 0.845 ( -0.116 0.208 0.000) 0.238 0.858 ( -0.517 -0.622 0.000) 0.809 0.878 ( 0.005 -1.511 0.000) 1.511 0.887 ( -0.354 -0.664 0.000) 0.753 0.915 ( -0.305 0.298 0.000) 0.427 0.919 ( -0.810 0.006 0.000) 0.810 0.932 ( -1.712 0.041 0.000) 1.712 0.951 ( -2.145 -0.527 0.000) 2.209 0.969 ( -1.357 0.077 0.000) 1.359 0.980 ( -0.959 -0.187 0.000) 0.977 1.002 ( -1.704 2.005 0.000) 2.631 1.022 ( -0.108 -1.253 0.000) 1.258 1.031 ( 0.080 1.601 0.000) 1.603 1.044 ( -0.571 -0.131 0.000) 0.586 1.062 ( 1.167 0.072 0.000) 1.170 1.095 ( 0.908 -1.035 0.000) 1.377 1.104 ( 0.960 -0.454 0.000) 1.062 1.154 ( -0.551 -2.364 0.000) 2.428 1.167 ( -1.683 -1.604 0.000) 2.325 1.211 ( 0.089 -0.284 0.000) 0.297 1.222 ( 0.656 0.162 0.000) 0.676 1.243 ( -0.533 0.542 0.000) 0.760 1.273 ( -0.250 0.086 0.000) 0.264 1.289 ( -1.819 -1.044 0.000) 2.097 1.304 ( 0.033 -1.572 0.000) 1.572 1.330 ( -0.226 -0.392 0.000) 0.453 1.349 ( 0.127 0.420 0.000) 0.438 1.353 ( 0.007 -0.066 0.000) 0.067 1.361 ( 0.862 0.300 0.000) 0.912 1.386 ( -0.636 -0.068 0.000) 0.640 1.402 ( -0.179 1.902 0.000) 1.910 1.436 ( 0.180 -0.724 0.000) 0.746 1.450 ( 0.156 1.671 0.000) 1.678 1.472 ( -0.148 0.802 0.000) 0.816 1.482 ( 0.524 0.513 0.000) 0.733 1.486 ( -0.306 -0.191 0.000) 0.361 1.528 ( -0.469 -1.293 0.000) 1.376 1.530 ( -0.011 -1.980 0.000) 1.980 1.549 ( -0.337 -1.471 0.000) 1.509 1.580 ( 1.094 1.086 0.000) 1.542 1.597 ( -0.710 -0.834 0.000) 1.095 1.618 ( -0.938 -0.259 0.000) 0.974 1.632 ( -1.148 -0.447 0.000) 1.232 1.656 ( 0.623 -1.542 0.000) 1.663 1.721 ( 1.026 -1.500 0.000) 1.818 1.729 ( -0.409 -0.053 0.000) 0.413 1.749 ( 1.653 -0.084 0.000) 1.655 1.760 ( -0.479 0.177 0.000) 0.511 1.774 ( -2.072 -1.205 0.000) 2.396 1.800 ( -0.483 -1.246 0.000) 1.337 1.807 ( -0.111 -0.454 0.000) 0.467 1.832 ( -0.285 -0.088 0.000) 0.299 1.837 ( 0.786 0.269 0.000) 0.831 1.868 ( 0.614 -0.890 0.000) 1.081 1.872 ( -0.227 0.441 0.000) 0.496 1.891 ( 1.026 -0.277 0.000) 1.063 1.908 ( -0.631 0.360 0.000) 0.727 1.930 ( -0.533 0.773 0.000) 0.939 1.959 ( -0.503 3.343 0.000) 3.381 1.964 ( -0.444 2.829 0.000) 2.863 2.025 ( 0.216 -0.607 0.000) 0.645 2.033 ( -0.356 -0.341 0.000) 0.493 2.088 ( -1.366 -0.663 0.000) 1.519 2.101 ( 0.778 -0.135 0.000) 0.789 2.120 ( 0.162 -0.313 0.000) 0.353 2.134 ( -0.692 -0.216 0.000) 0.725 2.168 ( 1.891 -1.328 0.000) 2.311 2.181 ( 1.026 -1.686 0.000) 1.974 2.192 ( 0.457 -1.612 0.000) 1.675 2.234 ( -0.424 -0.161 0.000) 0.453 2.252 ( -0.526 -0.474 0.000) 0.708 2.264 ( -0.365 -0.182 0.000) 0.408 2.293 ( 0.598 0.581 0.000) 0.834 2.295 ( -0.049 -0.929 0.000) 0.930 2.321 ( 0.429 -0.125 0.000) 0.447 2.338 ( -2.178 1.827 0.000) 2.843 2.387 ( 0.694 2.665 0.000) 2.754 2.411 ( 0.520 -0.170 0.000) 0.547 2.468 ( 0.824 2.316 0.000) 2.458 2.499 ( 0.911 0.568 0.000) 1.074 2.542 ( -1.726 0.950 0.000) 1.970 2.570 ( -2.646 0.121 0.000) 2.648 2.616 ( -0.939 0.548 0.000) 1.087 2.652 ( 0.885 2.028 0.000) 2.212 2.746 ( -0.897 -1.174 0.000) 1.478 2.793 ( 0.063 -0.490 0.000) 0.494 2.803 ( 0.392 -0.043 0.000) 0.394 2.893 ( 0.486 -1.716 0.000) 1.783 3.024 ( -1.798 0.784 0.000) 1.962 3.035 ( -1.414 -0.664 0.000) 1.562 3.069 ( -0.796 -1.065 0.000) 1.329 3.116 ( -0.305 1.888 0.000) 1.913 3.217 ( -0.304 -2.771 0.000) 2.788 ======================= Grid point 9 (7/24) ======================= q-point: ( 0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.450 ( 9.016 1.883 0.000) 9.210 0.468 ( 7.579 3.607 0.000) 8.394 0.582 ( 0.182 0.939 0.000) 0.956 0.609 ( 0.151 1.048 0.000) 1.059 0.648 ( -0.697 -0.969 0.000) 1.194 0.661 ( -0.633 -0.092 0.000) 0.640 0.682 ( -1.489 1.470 0.000) 2.093 0.704 ( 0.194 1.348 0.000) 1.362 0.728 ( 0.581 1.373 0.000) 1.491 0.750 ( -0.946 -0.207 0.000) 0.969 0.763 ( -1.550 0.756 0.000) 1.725 0.779 ( 0.819 -0.207 0.000) 0.845 0.799 ( -0.613 -1.319 0.000) 1.454 0.816 ( 0.820 0.195 0.000) 0.843 0.827 ( 0.093 3.885 0.000) 3.886 0.834 ( -0.226 -0.579 0.000) 0.621 0.848 ( -0.050 -0.232 0.000) 0.237 0.870 ( -0.671 -1.110 0.000) 1.297 0.882 ( 0.060 0.195 0.000) 0.204 0.890 ( 0.429 -1.555 0.000) 1.613 0.906 ( -0.160 -0.235 0.000) 0.285 0.927 ( 0.037 -1.113 0.000) 1.114 0.946 ( 1.329 1.425 0.000) 1.949 0.961 ( 0.478 -0.715 0.000) 0.860 0.967 ( 1.882 1.403 0.000) 2.347 0.984 ( -0.892 -0.274 0.000) 0.933 1.021 ( -0.603 -2.206 0.000) 2.287 1.039 ( -0.035 -1.135 0.000) 1.136 1.047 ( 1.220 -0.718 0.000) 1.416 1.062 ( -0.556 0.086 0.000) 0.563 1.085 ( -1.855 -1.207 0.000) 2.213 1.117 ( 0.249 1.227 0.000) 1.252 1.138 ( -0.116 -2.587 0.000) 2.589 1.151 ( 0.540 -0.593 0.000) 0.802 1.180 ( -2.985 0.173 0.000) 2.990 1.212 ( -0.900 -1.672 0.000) 1.899 1.237 ( -2.305 0.082 0.000) 2.306 1.254 ( 1.020 -0.751 0.000) 1.267 1.291 ( -0.256 0.772 0.000) 0.813 1.298 ( -0.665 -0.625 0.000) 0.912 1.325 ( -0.947 -0.461 0.000) 1.053 1.341 ( 1.527 -0.159 0.000) 1.536 1.345 ( -2.632 0.296 0.000) 2.648 1.371 ( 1.008 -1.447 0.000) 1.764 1.401 ( 1.249 1.391 0.000) 1.869 1.411 ( 0.824 1.481 0.000) 1.695 1.428 ( -0.702 -2.802 0.000) 2.889 1.441 ( -0.388 0.001 0.000) 0.388 1.474 ( -1.662 -1.085 0.000) 1.985 1.485 ( -0.255 0.757 0.000) 0.799 1.504 ( 1.644 0.879 0.000) 1.864 1.512 ( 0.304 -0.057 0.000) 0.309 1.528 ( 1.075 1.336 0.000) 1.715 1.553 ( -0.044 -0.746 0.000) 0.747 1.588 ( -0.557 0.293 0.000) 0.629 1.599 ( 0.656 0.046 0.000) 0.657 1.613 ( -0.045 1.761 0.000) 1.762 1.630 ( 0.716 0.906 0.000) 1.154 1.671 ( 1.033 -1.596 0.000) 1.901 1.713 ( -0.592 0.203 0.000) 0.626 1.717 ( -1.187 -1.087 0.000) 1.610 1.739 ( -1.537 -0.286 0.000) 1.564 1.749 ( 0.009 -0.222 0.000) 0.223 1.775 ( -0.323 0.422 0.000) 0.532 1.783 ( -0.077 0.562 0.000) 0.568 1.806 ( 0.031 -0.928 0.000) 0.929 1.825 ( -0.746 -0.551 0.000) 0.928 1.845 ( -0.459 -0.840 0.000) 0.957 1.858 ( -0.775 2.561 0.000) 2.675 1.861 ( -0.874 1.065 0.000) 1.377 1.876 ( -1.288 -0.058 0.000) 1.289 1.890 ( -0.993 -0.366 0.000) 1.058 1.932 ( 1.035 0.766 0.000) 1.288 1.964 ( 0.986 3.050 0.000) 3.206 1.974 ( -0.039 1.531 0.000) 1.532 2.011 ( -1.693 1.003 0.000) 1.968 2.045 ( 1.564 -0.893 0.000) 1.801 2.071 ( -0.251 -0.743 0.000) 0.784 2.097 ( 0.025 -0.712 0.000) 0.713 2.123 ( -0.407 0.011 0.000) 0.407 2.150 ( 1.896 -1.562 0.000) 2.456 2.177 ( -0.671 -1.113 0.000) 1.299 2.186 ( -1.014 -1.233 0.000) 1.596 2.200 ( -0.147 -1.159 0.000) 1.168 2.237 ( 0.506 -0.147 0.000) 0.527 2.253 ( 0.523 -0.431 0.000) 0.677 2.267 ( 0.004 -0.641 0.000) 0.641 2.283 ( -0.710 -1.740 0.000) 1.879 2.288 ( -0.035 -2.460 0.000) 2.460 2.315 ( -0.215 1.805 0.000) 1.818 2.340 ( 1.629 0.323 0.000) 1.661 2.402 ( -0.831 -1.561 0.000) 1.769 2.415 ( 1.644 2.450 0.000) 2.951 2.473 ( -0.180 1.349 0.000) 1.361 2.500 ( -2.520 0.673 0.000) 2.609 2.514 ( -1.696 -0.637 0.000) 1.811 2.541 ( 1.824 2.904 0.000) 3.429 2.600 ( -0.838 1.517 0.000) 1.733 2.668 ( 0.798 1.352 0.000) 1.570 2.721 ( -1.750 -0.333 0.000) 1.781 2.792 ( 0.009 -0.088 0.000) 0.088 2.802 ( -0.346 0.170 0.000) 0.385 2.914 ( 1.847 -2.077 0.000) 2.780 3.001 ( -1.695 -1.583 0.000) 2.319 3.016 ( 0.184 -0.232 0.000) 0.296 3.052 ( -0.964 -1.264 0.000) 1.589 3.120 ( 0.552 1.430 0.000) 1.533 3.183 ( -2.543 -0.715 0.000) 2.642 ======================= Grid point 10 (8/24) ======================= q-point: (-0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.576 ( -2.017 0.984 0.000) 2.244 0.576 ( 2.017 0.984 0.000) 2.244 0.595 ( -2.703 0.362 0.000) 2.727 0.595 ( 2.703 0.362 0.000) 2.727 0.637 ( -0.792 1.363 0.000) 1.576 0.637 ( 0.792 1.363 0.000) 1.576 0.665 ( -0.908 0.707 0.000) 1.150 0.665 ( 0.908 0.707 0.000) 1.150 0.737 ( -1.340 1.252 0.000) 1.834 0.737 ( 1.340 1.252 0.000) 1.834 0.766 ( -1.724 0.767 0.000) 1.887 0.766 ( 1.724 0.767 0.000) 1.887 0.802 ( -1.518 -1.529 0.000) 2.154 0.802 ( 1.518 -1.529 0.000) 2.154 0.812 ( -0.136 -0.603 0.000) 0.618 0.812 ( 0.136 -0.603 0.000) 0.618 0.859 ( -0.742 -0.909 0.000) 1.174 0.859 ( 0.742 -0.909 0.000) 1.174 0.895 ( -2.011 -0.921 0.000) 2.211 0.895 ( 2.011 -0.921 0.000) 2.211 0.928 ( -1.498 0.063 0.000) 1.500 0.928 ( 1.498 0.063 0.000) 1.500 0.957 ( -2.048 -2.464 0.000) 3.204 0.957 ( 2.048 -2.464 0.000) 3.204 0.978 ( -2.115 -2.034 0.000) 2.934 0.978 ( 2.115 -2.034 0.000) 2.935 1.032 ( -2.065 -1.634 0.000) 2.634 1.032 ( 2.065 -1.634 0.000) 2.634 1.065 ( -0.282 -1.409 0.000) 1.437 1.065 ( 0.282 -1.409 0.000) 1.437 1.113 ( -2.517 1.349 0.000) 2.856 1.113 ( 2.517 1.349 0.000) 2.856 1.149 ( -3.295 1.340 0.000) 3.557 1.149 ( 3.295 1.340 0.000) 3.557 1.173 ( -2.284 0.182 0.000) 2.292 1.173 ( 2.284 0.182 0.000) 2.292 1.222 ( -2.118 1.115 0.000) 2.394 1.222 ( 2.118 1.115 0.000) 2.394 1.286 ( -1.051 -0.433 0.000) 1.137 1.286 ( 1.051 -0.433 0.000) 1.137 1.315 ( -0.214 -0.131 0.000) 0.251 1.315 ( 0.214 -0.131 0.000) 0.251 1.385 ( -1.872 0.217 0.000) 1.884 1.385 ( 1.872 0.217 0.000) 1.884 1.397 ( -0.618 -0.247 0.000) 0.665 1.397 ( 0.618 -0.247 0.000) 0.665 1.432 ( -0.698 -1.991 0.000) 2.110 1.432 ( 0.698 -1.991 0.000) 2.110 1.471 ( -0.932 0.248 0.000) 0.964 1.471 ( 0.932 0.248 0.000) 0.964 1.526 ( -0.785 0.392 0.000) 0.877 1.526 ( 0.785 0.392 0.000) 0.877 1.542 ( -0.708 1.621 0.000) 1.769 1.542 ( 0.708 1.621 0.000) 1.769 1.587 ( -1.020 -0.057 0.000) 1.021 1.587 ( 1.020 -0.057 0.000) 1.021 1.635 ( -0.927 0.989 0.000) 1.356 1.635 ( 0.927 0.989 0.000) 1.356 1.696 ( -1.481 -1.070 0.000) 1.828 1.696 ( 1.481 -1.070 0.000) 1.828 1.717 ( -0.416 0.307 0.000) 0.517 1.717 ( 0.416 0.307 0.000) 0.517 1.751 ( -0.674 0.292 0.000) 0.734 1.751 ( 0.674 0.292 0.000) 0.734 1.800 ( -0.761 0.102 0.000) 0.767 1.800 ( 0.761 0.102 0.000) 0.767 1.820 ( -0.651 -0.389 0.000) 0.758 1.820 ( 0.651 -0.389 0.000) 0.758 1.852 ( -0.216 1.458 0.000) 1.474 1.852 ( 0.216 1.458 0.000) 1.474 1.874 ( -0.502 -0.241 0.000) 0.557 1.874 ( 0.502 -0.241 0.000) 0.557 1.957 ( -1.277 1.400 0.000) 1.895 1.957 ( 1.277 1.400 0.000) 1.895 1.984 ( -1.147 1.976 0.000) 2.285 1.984 ( 1.147 1.976 0.000) 2.285 2.066 ( -0.547 -0.565 0.000) 0.787 2.066 ( 0.547 -0.565 0.000) 0.787 2.109 ( -1.049 -0.679 0.000) 1.250 2.109 ( 1.049 -0.679 0.000) 1.250 2.166 ( -0.271 -1.102 0.000) 1.135 2.166 ( 0.271 -1.102 0.000) 1.135 2.190 ( -1.631 -1.090 0.000) 1.962 2.190 ( 1.631 -1.090 0.000) 1.962 2.240 ( -0.650 -0.142 0.000) 0.665 2.240 ( 0.650 -0.142 0.000) 0.665 2.279 ( -0.550 -0.910 0.000) 1.064 2.279 ( 0.550 -0.910 0.000) 1.064 2.302 ( -1.189 -2.132 0.000) 2.442 2.302 ( 1.189 -2.132 0.000) 2.442 2.375 ( -1.753 -0.417 0.000) 1.802 2.375 ( 1.753 -0.417 0.000) 1.802 2.452 ( -2.038 0.238 0.000) 2.052 2.452 ( 2.038 0.238 0.000) 2.052 2.483 ( -1.121 1.740 0.000) 2.070 2.483 ( 1.121 1.740 0.000) 2.070 2.578 ( -1.559 2.321 0.000) 2.796 2.578 ( 1.559 2.321 0.000) 2.796 2.688 ( -1.462 0.440 0.000) 1.527 2.688 ( 1.462 0.440 0.000) 1.527 2.795 ( -0.298 0.071 0.000) 0.306 2.795 ( 0.298 0.071 0.000) 0.306 2.958 ( -2.536 -2.135 0.000) 3.315 2.958 ( 2.536 -2.135 0.000) 3.315 3.032 ( -1.094 -1.197 0.000) 1.622 3.032 ( 1.094 -1.197 0.000) 1.622 3.140 ( -1.690 0.847 0.000) 1.890 3.140 ( 1.690 0.847 0.000) 1.890 ======================= Grid point 14 (9/24) ======================= q-point: ( 0.00 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.464 ( 0.000 9.753 0.000) 9.753 0.479 ( 0.000 9.293 0.000) 9.293 0.604 ( 0.000 0.782 0.000) 0.782 0.622 ( 0.000 -2.096 0.000) 2.096 0.637 ( 0.000 -3.354 0.000) 3.354 0.646 ( 0.000 -0.909 0.000) 0.909 0.677 ( 0.000 -0.489 0.000) 0.489 0.696 ( 0.000 -2.505 0.000) 2.505 0.730 ( 0.000 0.272 0.000) 0.272 0.739 ( 0.000 1.161 0.000) 1.161 0.760 ( 0.000 3.042 0.000) 3.042 0.809 ( 0.000 -1.353 0.000) 1.353 0.818 ( 0.000 0.049 0.000) 0.049 0.832 ( 0.000 -0.268 0.000) 0.268 0.856 ( 0.000 0.613 0.000) 0.613 0.861 ( 0.000 -0.342 0.000) 0.342 0.869 ( 0.000 5.181 0.000) 5.181 0.895 ( 0.000 1.967 0.000) 1.967 0.908 ( 0.000 0.290 0.000) 0.290 0.914 ( 0.000 1.475 0.000) 1.475 0.941 ( 0.000 -1.316 0.000) 1.316 0.948 ( 0.000 -1.002 0.000) 1.002 0.963 ( 0.000 1.438 0.000) 1.438 0.982 ( 0.000 0.503 0.000) 0.503 0.989 ( 0.000 2.399 0.000) 2.399 0.999 ( 0.000 -0.139 0.000) 0.139 1.022 ( 0.000 -2.474 0.000) 2.474 1.026 ( 0.000 -0.943 0.000) 0.943 1.056 ( 0.000 1.979 0.000) 1.979 1.087 ( 0.000 1.896 0.000) 1.896 1.100 ( 0.000 0.948 0.000) 0.948 1.113 ( 0.000 0.953 0.000) 0.953 1.116 ( 0.000 -1.231 0.000) 1.231 1.155 ( 0.000 0.230 0.000) 0.230 1.189 ( 0.000 -5.198 0.000) 5.198 1.205 ( 0.000 -4.703 0.000) 4.703 1.221 ( 0.000 2.242 0.000) 2.242 1.275 ( 0.000 -0.262 0.000) 0.262 1.302 ( 0.000 0.880 0.000) 0.880 1.311 ( 0.000 -1.432 0.000) 1.432 1.321 ( 0.000 0.564 0.000) 0.564 1.321 ( 0.000 2.935 0.000) 2.935 1.364 ( 0.000 -0.745 0.000) 0.745 1.394 ( 0.000 -3.017 0.000) 3.017 1.395 ( 0.000 0.871 0.000) 0.871 1.412 ( 0.000 0.587 0.000) 0.587 1.432 ( 0.000 -2.896 0.000) 2.896 1.457 ( 0.000 0.931 0.000) 0.931 1.462 ( 0.000 0.484 0.000) 0.484 1.482 ( 0.000 -0.417 0.000) 0.417 1.492 ( 0.000 1.017 0.000) 1.017 1.502 ( 0.000 0.920 0.000) 0.920 1.526 ( 0.000 -1.306 0.000) 1.306 1.552 ( 0.000 2.637 0.000) 2.637 1.568 ( 0.000 -2.004 0.000) 2.004 1.593 ( 0.000 -0.929 0.000) 0.929 1.609 ( 0.000 1.818 0.000) 1.818 1.628 ( 0.000 -0.377 0.000) 0.377 1.656 ( 0.000 -0.929 0.000) 0.929 1.677 ( 0.000 -2.500 0.000) 2.500 1.700 ( 0.000 0.292 0.000) 0.292 1.710 ( 0.000 0.629 0.000) 0.629 1.739 ( 0.000 -3.215 0.000) 3.215 1.750 ( 0.000 -2.101 0.000) 2.101 1.784 ( 0.000 -0.017 0.000) 0.017 1.799 ( 0.000 -1.475 0.000) 1.475 1.808 ( 0.000 -0.219 0.000) 0.219 1.820 ( 0.000 -1.175 0.000) 1.175 1.862 ( 0.000 3.436 0.000) 3.436 1.888 ( 0.000 1.602 0.000) 1.602 1.900 ( 0.000 -0.521 0.000) 0.521 1.916 ( 0.000 1.617 0.000) 1.617 1.934 ( 0.000 -0.587 0.000) 0.587 1.952 ( 0.000 -2.848 0.000) 2.848 2.020 ( 0.000 0.043 0.000) 0.043 2.032 ( 0.000 -0.057 0.000) 0.057 2.058 ( 0.000 1.480 0.000) 1.480 2.082 ( 0.000 0.852 0.000) 0.852 2.083 ( 0.000 -1.416 0.000) 1.416 2.103 ( 0.000 2.284 0.000) 2.284 2.122 ( 0.000 -0.981 0.000) 0.981 2.148 ( 0.000 -1.325 0.000) 1.325 2.186 ( 0.000 1.025 0.000) 1.025 2.194 ( 0.000 -0.100 0.000) 0.100 2.214 ( 0.000 -1.730 0.000) 1.730 2.218 ( 0.000 -1.873 0.000) 1.873 2.259 ( 0.000 -0.316 0.000) 0.316 2.263 ( 0.000 -0.071 0.000) 0.071 2.324 ( 0.000 0.848 0.000) 0.848 2.327 ( 0.000 0.235 0.000) 0.235 2.407 ( 0.000 1.337 0.000) 1.337 2.407 ( 0.000 1.495 0.000) 1.495 2.450 ( 0.000 2.059 0.000) 2.059 2.480 ( 0.000 -0.723 0.000) 0.723 2.522 ( 0.000 2.503 0.000) 2.503 2.566 ( 0.000 -1.032 0.000) 1.032 2.623 ( 0.000 1.755 0.000) 1.755 2.647 ( 0.000 2.349 0.000) 2.349 2.669 ( 0.000 -0.712 0.000) 0.712 2.707 ( 0.000 -3.069 0.000) 3.069 2.782 ( 0.000 0.306 0.000) 0.306 2.791 ( 0.000 -0.407 0.000) 0.407 2.893 ( 0.000 3.208 0.000) 3.208 2.996 ( 0.000 -4.942 0.000) 4.942 3.053 ( 0.000 -0.140 0.000) 0.140 3.054 ( 0.000 -0.364 0.000) 0.364 3.152 ( 0.000 0.629 0.000) 0.629 3.169 ( 0.000 -0.713 0.000) 0.713 ======================= Grid point 15 (10/24) ======================= q-point: ( 0.17 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.461 ( 0.623 7.905 0.000) 7.929 0.495 ( 2.545 7.726 0.000) 8.135 0.589 ( -1.442 -2.944 0.000) 3.278 0.619 ( -0.291 -1.667 0.000) 1.692 0.632 ( 0.031 0.035 0.000) 0.047 0.650 ( 0.049 -1.115 0.000) 1.117 0.697 ( 0.942 -1.245 0.000) 1.561 0.699 ( 0.203 -2.439 0.000) 2.448 0.739 ( 0.558 1.980 0.000) 2.057 0.758 ( 1.400 2.995 0.000) 3.307 0.776 ( 1.627 1.947 0.000) 2.538 0.797 ( -1.292 -0.299 0.000) 1.327 0.818 ( -1.624 -1.596 0.000) 2.277 0.823 ( -1.452 0.207 0.000) 1.467 0.836 ( 0.623 -1.291 0.000) 1.434 0.840 ( -1.667 0.329 0.000) 1.699 0.867 ( -1.446 1.252 0.000) 1.913 0.884 ( -0.938 1.264 0.000) 1.574 0.893 ( -0.373 0.199 0.000) 0.423 0.915 ( -1.798 -0.146 0.000) 1.804 0.933 ( 0.181 -0.917 0.000) 0.935 0.940 ( -0.303 -1.839 0.000) 1.864 0.958 ( -0.784 0.604 0.000) 0.989 0.970 ( 0.887 3.208 0.000) 3.328 0.974 ( -1.424 2.878 0.000) 3.211 0.999 ( -0.525 -0.117 0.000) 0.538 1.013 ( -1.600 0.682 0.000) 1.739 1.043 ( -0.780 -1.476 0.000) 1.669 1.046 ( 0.062 -0.885 0.000) 0.887 1.070 ( -1.529 -0.301 0.000) 1.558 1.099 ( 0.046 4.024 0.000) 4.024 1.109 ( -1.651 -0.371 0.000) 1.692 1.116 ( 0.587 -1.302 0.000) 1.428 1.138 ( 1.345 1.441 0.000) 1.971 1.183 ( -1.338 -2.691 0.000) 3.005 1.219 ( -0.051 1.094 0.000) 1.095 1.236 ( 1.927 -3.440 0.000) 3.943 1.254 ( -2.938 -1.675 0.000) 3.382 1.275 ( 0.332 0.863 0.000) 0.924 1.309 ( 0.541 0.416 0.000) 0.683 1.322 ( -0.499 1.201 0.000) 1.301 1.335 ( 0.134 1.448 0.000) 1.454 1.358 ( -1.008 -1.251 0.000) 1.606 1.388 ( -0.756 1.024 0.000) 1.272 1.394 ( -1.201 -0.680 0.000) 1.380 1.411 ( -0.470 -0.685 0.000) 0.831 1.425 ( 0.174 -3.203 0.000) 3.208 1.432 ( 0.038 -0.736 0.000) 0.737 1.463 ( -0.930 0.205 0.000) 0.952 1.482 ( 0.344 0.801 0.000) 0.872 1.501 ( 0.051 -1.810 0.000) 1.811 1.516 ( 1.763 2.628 0.000) 3.165 1.527 ( 0.653 -1.166 0.000) 1.336 1.553 ( 0.140 1.736 0.000) 1.741 1.573 ( -0.193 -0.423 0.000) 0.465 1.581 ( -0.258 -0.308 0.000) 0.402 1.615 ( 0.793 0.734 0.000) 1.081 1.630 ( 0.618 0.041 0.000) 0.620 1.650 ( 0.067 0.391 0.000) 0.397 1.691 ( 0.761 -3.017 0.000) 3.112 1.704 ( 0.378 0.391 0.000) 0.544 1.745 ( 1.758 -0.044 0.000) 1.758 1.750 ( 0.254 -3.055 0.000) 3.065 1.751 ( 0.193 -0.382 0.000) 0.428 1.779 ( -0.670 -0.368 0.000) 0.764 1.799 ( 0.235 -2.455 0.000) 2.466 1.821 ( 1.570 1.704 0.000) 2.317 1.843 ( 1.972 -0.013 0.000) 1.972 1.863 ( -0.807 2.057 0.000) 2.210 1.889 ( -1.172 0.303 0.000) 1.211 1.896 ( -0.062 0.840 0.000) 0.842 1.906 ( 0.383 -0.306 0.000) 0.490 1.932 ( -0.023 0.234 0.000) 0.235 1.967 ( 0.991 -2.301 0.000) 2.506 2.012 ( -0.772 0.917 0.000) 1.199 2.032 ( -0.128 1.001 0.000) 1.010 2.048 ( -0.387 -0.214 0.000) 0.442 2.073 ( -0.319 -0.704 0.000) 0.773 2.080 ( -0.359 0.548 0.000) 0.655 2.115 ( 0.319 1.151 0.000) 1.195 2.133 ( 1.063 -0.434 0.000) 1.149 2.150 ( -2.673 -0.249 0.000) 2.685 2.162 ( 0.843 -1.444 0.000) 1.672 2.171 ( -0.972 -0.753 0.000) 1.229 2.225 ( 0.095 -0.727 0.000) 0.733 2.226 ( 0.573 -1.204 0.000) 1.334 2.251 ( 0.043 0.712 0.000) 0.714 2.276 ( 0.549 -1.221 0.000) 1.339 2.314 ( -0.992 1.226 0.000) 1.577 2.328 ( -0.068 0.141 0.000) 0.156 2.395 ( -1.262 2.388 0.000) 2.701 2.417 ( -0.153 0.273 0.000) 0.312 2.443 ( 0.331 2.380 0.000) 2.403 2.485 ( 0.386 -1.541 0.000) 1.588 2.512 ( -1.135 1.712 0.000) 2.055 2.545 ( -1.866 -1.019 0.000) 2.126 2.609 ( -0.888 3.287 0.000) 3.405 2.639 ( -0.076 1.702 0.000) 1.703 2.686 ( 0.722 -0.494 0.000) 0.875 2.701 ( -0.539 -2.759 0.000) 2.811 2.785 ( 0.254 0.158 0.000) 0.299 2.795 ( 0.366 -0.515 0.000) 0.631 2.890 ( -0.318 2.662 0.000) 2.681 2.980 ( -1.480 -4.346 0.000) 4.592 3.035 ( -1.328 0.232 0.000) 1.348 3.044 ( -0.967 -0.769 0.000) 1.236 3.149 ( -0.111 1.237 0.000) 1.242 3.175 ( 0.117 -1.350 0.000) 1.355 ======================= Grid point 16 (11/24) ======================= q-point: ( 0.33 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.520 ( 4.977 4.242 0.000) 6.540 0.561 ( 3.857 4.538 0.000) 5.955 0.586 ( 1.182 -1.308 0.000) 1.763 0.621 ( 0.389 -0.035 0.000) 0.391 0.631 ( 0.158 0.035 0.000) 0.162 0.649 ( -0.000 -1.601 0.000) 1.601 0.694 ( -0.159 -1.430 0.000) 1.439 0.713 ( 0.171 -2.530 0.000) 2.536 0.727 ( -1.370 1.904 0.000) 2.346 0.759 ( -2.605 -0.542 0.000) 2.661 0.762 ( -1.362 0.401 0.000) 1.420 0.770 ( -2.118 0.520 0.000) 2.181 0.793 ( 0.497 1.044 0.000) 1.156 0.805 ( -0.085 -0.263 0.000) 0.276 0.829 ( -1.131 -0.694 0.000) 1.327 0.838 ( -0.038 0.695 0.000) 0.696 0.857 ( -1.786 0.129 0.000) 1.791 0.865 ( 1.152 -1.696 0.000) 2.050 0.873 ( -1.572 -0.364 0.000) 1.614 0.894 ( -2.939 0.479 0.000) 2.978 0.904 ( -1.376 -0.489 0.000) 1.460 0.920 ( -0.025 0.764 0.000) 0.764 0.943 ( -1.677 -1.772 0.000) 2.440 0.956 ( -0.635 0.070 0.000) 0.639 0.964 ( -2.057 0.788 0.000) 2.203 0.988 ( 0.730 0.900 0.000) 1.159 0.997 ( -1.536 -1.722 0.000) 2.308 1.013 ( -0.433 -0.077 0.000) 0.440 1.030 ( -1.068 -2.888 0.000) 3.080 1.061 ( 0.717 -0.406 0.000) 0.823 1.090 ( -0.560 1.044 0.000) 1.185 1.109 ( 1.460 -0.755 0.000) 1.644 1.136 ( -1.612 1.090 0.000) 1.946 1.159 ( 0.548 -1.091 0.000) 1.221 1.187 ( 3.633 2.775 0.000) 4.571 1.201 ( -0.068 3.092 0.000) 3.093 1.224 ( -0.850 -0.911 0.000) 1.246 1.269 ( 1.131 -1.593 0.000) 1.954 1.279 ( -0.416 1.662 0.000) 1.713 1.305 ( -1.276 -0.194 0.000) 1.291 1.318 ( -1.462 -0.485 0.000) 1.541 1.323 ( 0.468 -0.407 0.000) 0.620 1.349 ( 1.121 0.731 0.000) 1.338 1.369 ( -0.631 0.298 0.000) 0.698 1.394 ( -0.224 -0.080 0.000) 0.238 1.404 ( 0.454 -0.556 0.000) 0.718 1.413 ( -0.561 -1.804 0.000) 1.890 1.425 ( -0.877 -1.182 0.000) 1.472 1.464 ( 1.047 1.231 0.000) 1.616 1.509 ( 1.615 -0.540 0.000) 1.702 1.510 ( 0.338 1.012 0.000) 1.067 1.533 ( 0.501 -0.846 0.000) 0.984 1.550 ( 1.107 0.960 0.000) 1.465 1.563 ( 0.698 -0.741 0.000) 1.018 1.567 ( 0.468 0.808 0.000) 0.934 1.584 ( -0.080 -0.814 0.000) 0.818 1.635 ( 0.614 0.707 0.000) 0.937 1.642 ( 0.970 -0.217 0.000) 0.994 1.657 ( 0.308 1.128 0.000) 1.170 1.697 ( -0.542 -1.892 0.000) 1.968 1.701 ( -0.051 0.731 0.000) 0.733 1.736 ( -0.581 -0.851 0.000) 1.031 1.755 ( 0.042 0.874 0.000) 0.875 1.774 ( 1.360 -0.863 0.000) 1.611 1.778 ( 0.131 -0.858 0.000) 0.868 1.795 ( -0.850 -2.517 0.000) 2.656 1.818 ( -2.079 0.912 0.000) 2.270 1.836 ( -1.578 1.477 0.000) 2.162 1.864 ( -0.248 -0.064 0.000) 0.256 1.882 ( 1.088 0.882 0.000) 1.400 1.889 ( -1.288 0.337 0.000) 1.331 1.904 ( -0.378 0.685 0.000) 0.782 1.946 ( 1.565 1.030 0.000) 1.874 1.983 ( 1.057 -0.912 0.000) 1.396 2.009 ( -0.050 -0.700 0.000) 0.701 2.035 ( -0.518 -0.968 0.000) 1.098 2.042 ( 0.833 1.708 0.000) 1.901 2.072 ( 0.110 3.008 0.000) 3.010 2.090 ( 1.311 -1.840 0.000) 2.259 2.097 ( -1.029 0.484 0.000) 1.137 2.125 ( -0.119 -1.171 0.000) 1.177 2.140 ( -0.625 -0.619 0.000) 0.880 2.151 ( -1.104 -1.786 0.000) 2.099 2.175 ( 0.066 -1.624 0.000) 1.626 2.230 ( 0.436 -0.829 0.000) 0.937 2.231 ( 0.296 -0.747 0.000) 0.804 2.263 ( 0.805 0.953 0.000) 1.247 2.278 ( -0.897 -0.052 0.000) 0.899 2.295 ( -0.402 1.510 0.000) 1.562 2.329 ( 0.459 -1.527 0.000) 1.595 2.358 ( -2.406 2.395 0.000) 3.395 2.392 ( -1.829 -0.064 0.000) 1.831 2.464 ( 0.781 2.051 0.000) 2.195 2.483 ( -0.647 -0.056 0.000) 0.649 2.494 ( -0.288 -0.288 0.000) 0.407 2.511 ( -1.273 -0.925 0.000) 1.574 2.611 ( 1.060 3.489 0.000) 3.647 2.643 ( 0.334 2.070 0.000) 2.097 2.683 ( -0.849 -1.439 0.000) 1.671 2.691 ( -0.644 -1.468 0.000) 1.603 2.791 ( 0.438 0.368 0.000) 0.572 2.802 ( 0.253 -0.164 0.000) 0.302 2.887 ( 0.261 0.647 0.000) 0.697 2.945 ( -2.104 -3.563 0.000) 4.138 3.015 ( -0.535 0.176 0.000) 0.564 3.026 ( -0.809 -0.908 0.000) 1.216 3.148 ( 0.012 1.111 0.000) 1.111 3.167 ( -0.786 -0.761 0.000) 1.094 ======================= Grid point 17 (12/24) ======================= q-point: (-0.50 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.597 ( -0.930 0.964 0.000) 1.339 0.597 ( 0.930 0.964 0.000) 1.339 0.613 ( -1.793 0.876 0.000) 1.996 0.613 ( 1.793 0.876 0.000) 1.996 0.660 ( -3.469 0.480 0.000) 3.502 0.660 ( 3.469 0.480 0.000) 3.502 0.687 ( -2.820 1.207 0.000) 3.067 0.687 ( 2.820 1.207 0.000) 3.067 0.705 ( -0.763 -2.542 0.000) 2.654 0.705 ( 0.763 -2.542 0.000) 2.654 0.774 ( -1.158 0.365 0.000) 1.214 0.774 ( 1.158 0.365 0.000) 1.214 0.788 ( -0.825 -0.182 0.000) 0.845 0.788 ( 0.825 -0.182 0.000) 0.845 0.825 ( -1.550 -0.867 0.000) 1.776 0.825 ( 1.550 -0.867 0.000) 1.776 0.841 ( -0.286 0.689 0.000) 0.746 0.841 ( 0.287 0.688 0.000) 0.746 0.865 ( -1.500 -0.674 0.000) 1.645 0.865 ( 1.500 -0.674 0.000) 1.645 0.898 ( -0.457 -2.428 0.000) 2.471 0.898 ( 0.457 -2.428 0.000) 2.471 0.938 ( -0.906 0.952 0.000) 1.314 0.938 ( 0.906 0.952 0.000) 1.314 0.964 ( -1.160 -0.348 0.000) 1.211 0.964 ( 1.160 -0.348 0.000) 1.211 1.012 ( -0.553 -2.402 0.000) 2.465 1.012 ( 0.553 -2.402 0.000) 2.465 1.035 ( -2.716 2.041 0.000) 3.397 1.035 ( 2.716 2.041 0.000) 3.397 1.096 ( -0.938 -2.208 0.000) 2.399 1.096 ( 0.938 -2.208 0.000) 2.399 1.158 ( -1.298 -0.237 0.000) 1.319 1.158 ( 1.298 -0.237 0.000) 1.319 1.202 ( -1.109 1.249 0.000) 1.671 1.202 ( 1.109 1.249 0.000) 1.671 1.261 ( -2.463 2.023 0.000) 3.187 1.261 ( 2.463 2.023 0.000) 3.187 1.285 ( -0.818 -0.207 0.000) 0.844 1.285 ( 0.818 -0.207 0.000) 0.844 1.309 ( -1.597 -0.578 0.000) 1.698 1.309 ( 1.597 -0.578 0.000) 1.698 1.369 ( -0.492 -0.373 0.000) 0.617 1.369 ( 0.492 -0.373 0.000) 0.617 1.392 ( -0.850 -0.268 0.000) 0.892 1.392 ( 0.850 -0.268 0.000) 0.892 1.420 ( -0.654 0.248 0.000) 0.700 1.420 ( 0.654 0.248 0.000) 0.700 1.492 ( -1.731 1.932 0.000) 2.594 1.492 ( 1.731 1.932 0.000) 2.594 1.532 ( -0.783 -0.368 0.000) 0.865 1.532 ( 0.783 -0.368 0.000) 0.865 1.572 ( -0.903 0.705 0.000) 1.146 1.572 ( 0.903 0.705 0.000) 1.146 1.573 ( -0.433 -0.836 0.000) 0.941 1.573 ( 0.433 -0.836 0.000) 0.941 1.648 ( -0.902 0.452 0.000) 1.009 1.648 ( 0.902 0.452 0.000) 1.009 1.669 ( -1.771 -1.368 0.000) 2.237 1.669 ( 1.771 -1.368 0.000) 2.237 1.726 ( -1.819 1.182 0.000) 2.169 1.726 ( 1.819 1.182 0.000) 2.169 1.758 ( -1.646 -0.802 0.000) 1.831 1.758 ( 1.646 -0.802 0.000) 1.831 1.789 ( -0.893 -0.201 0.000) 0.915 1.789 ( 0.893 -0.201 0.000) 0.915 1.805 ( -1.621 -0.632 0.000) 1.740 1.805 ( 1.621 -0.632 0.000) 1.740 1.863 ( -0.653 0.320 0.000) 0.727 1.863 ( 0.653 0.320 0.000) 0.727 1.900 ( -0.480 1.060 0.000) 1.164 1.900 ( 0.480 1.060 0.000) 1.164 1.978 ( -1.379 1.065 0.000) 1.743 1.978 ( 1.379 1.065 0.000) 1.743 2.016 ( -0.780 -1.265 0.000) 1.486 2.016 ( 0.780 -1.265 0.000) 1.486 2.069 ( -1.023 2.144 0.000) 2.376 2.069 ( 1.023 2.144 0.000) 2.376 2.099 ( -1.658 -0.257 0.000) 1.678 2.099 ( 1.658 -0.257 0.000) 1.678 2.124 ( -0.225 -1.122 0.000) 1.144 2.124 ( 0.225 -1.122 0.000) 1.144 2.158 ( -1.644 -2.109 0.000) 2.674 2.158 ( 1.644 -2.109 0.000) 2.674 2.237 ( -0.323 -0.278 0.000) 0.427 2.237 ( 0.323 -0.278 0.000) 0.427 2.265 ( -0.748 -0.172 0.000) 0.767 2.265 ( 0.748 -0.172 0.000) 0.767 2.307 ( -1.754 1.426 0.000) 2.261 2.307 ( 1.754 1.426 0.000) 2.261 2.358 ( -1.558 -0.960 0.000) 1.830 2.358 ( 1.558 -0.960 0.000) 1.830 2.471 ( -0.627 1.467 0.000) 1.596 2.471 ( 0.627 1.467 0.000) 1.596 2.497 ( -0.574 -0.461 0.000) 0.736 2.497 ( 0.574 -0.461 0.000) 0.736 2.637 ( -1.238 2.522 0.000) 2.809 2.637 ( 1.238 2.522 0.000) 2.809 2.677 ( -0.530 -1.310 0.000) 1.413 2.677 ( 0.530 -1.310 0.000) 1.413 2.801 ( -0.399 0.493 0.000) 0.634 2.801 ( 0.399 0.493 0.000) 0.634 2.906 ( -1.747 -2.107 0.000) 2.737 2.906 ( 1.747 -2.107 0.000) 2.737 3.015 ( -0.364 -0.410 0.000) 0.548 3.015 ( 0.364 -0.410 0.000) 0.548 3.153 ( -0.544 0.316 0.000) 0.629 3.153 ( 0.544 0.316 0.000) 0.629 ======================= Grid point 35 (13/24) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.233 ( 0.000 0.000 11.456) 11.456 0.252 ( 0.000 0.000 10.739) 10.739 0.392 ( 0.000 0.000 12.355) 12.355 0.447 ( 0.000 0.000 -8.212) 8.212 0.490 ( 0.000 0.000 -2.514) 2.514 0.655 ( 0.000 0.000 0.025) 0.025 0.661 ( 0.000 0.000 -1.378) 1.378 0.671 ( 0.000 0.000 -0.089) 0.089 0.704 ( 0.000 0.000 -0.335) 0.335 0.782 ( 0.000 0.000 -6.436) 6.436 0.786 ( 0.000 0.000 2.043) 2.043 0.798 ( 0.000 0.000 -1.442) 1.442 0.802 ( 0.000 0.000 0.644) 0.644 0.836 ( 0.000 0.000 -2.415) 2.415 0.847 ( 0.000 0.000 1.106) 1.106 0.850 ( 0.000 0.000 -0.660) 0.660 0.864 ( 0.000 0.000 -0.192) 0.192 0.878 ( 0.000 0.000 1.007) 1.007 0.887 ( 0.000 0.000 -2.508) 2.508 0.916 ( 0.000 0.000 1.185) 1.185 0.919 ( 0.000 0.000 -3.025) 3.025 0.942 ( 0.000 0.000 -1.651) 1.651 0.942 ( 0.000 0.000 0.442) 0.442 0.962 ( 0.000 0.000 0.741) 0.741 0.978 ( 0.000 0.000 -1.674) 1.674 0.987 ( 0.000 0.000 1.448) 1.448 1.002 ( 0.000 0.000 -1.475) 1.475 1.022 ( 0.000 0.000 -1.608) 1.608 1.036 ( 0.000 0.000 1.112) 1.112 1.051 ( 0.000 0.000 -0.187) 0.187 1.058 ( 0.000 0.000 2.504) 2.504 1.111 ( 0.000 0.000 -1.523) 1.523 1.135 ( 0.000 0.000 -1.467) 1.467 1.155 ( 0.000 0.000 -1.691) 1.691 1.186 ( 0.000 0.000 1.661) 1.661 1.227 ( 0.000 0.000 -2.623) 2.623 1.276 ( 0.000 0.000 -0.400) 0.400 1.276 ( 0.000 0.000 0.243) 0.243 1.287 ( 0.000 0.000 0.965) 0.965 1.316 ( 0.000 0.000 -0.788) 0.788 1.328 ( 0.000 0.000 0.736) 0.736 1.344 ( 0.000 0.000 -0.255) 0.255 1.358 ( 0.000 0.000 1.937) 1.937 1.369 ( 0.000 0.000 0.243) 0.243 1.390 ( 0.000 0.000 0.303) 0.303 1.400 ( 0.000 0.000 -0.174) 0.174 1.430 ( 0.000 0.000 0.273) 0.273 1.442 ( 0.000 0.000 -0.188) 0.188 1.453 ( 0.000 0.000 0.712) 0.712 1.471 ( 0.000 0.000 -1.651) 1.651 1.522 ( 0.000 0.000 3.364) 3.364 1.567 ( 0.000 0.000 -0.590) 0.590 1.578 ( 0.000 0.000 2.296) 2.296 1.620 ( 0.000 0.000 2.443) 2.443 1.625 ( 0.000 0.000 0.851) 0.851 1.631 ( 0.000 0.000 -0.871) 0.871 1.640 ( 0.000 0.000 -0.163) 0.163 1.647 ( 0.000 0.000 0.884) 0.884 1.709 ( 0.000 0.000 1.151) 1.151 1.716 ( 0.000 0.000 0.860) 0.860 1.741 ( 0.000 0.000 -1.681) 1.681 1.753 ( 0.000 0.000 1.767) 1.767 1.760 ( 0.000 0.000 -2.046) 2.046 1.799 ( 0.000 0.000 1.257) 1.257 1.804 ( 0.000 0.000 -2.347) 2.347 1.822 ( 0.000 0.000 0.106) 0.106 1.824 ( 0.000 0.000 -0.725) 0.725 1.835 ( 0.000 0.000 -1.248) 1.248 1.856 ( 0.000 0.000 0.567) 0.567 1.866 ( 0.000 0.000 -0.241) 0.241 1.872 ( 0.000 0.000 1.060) 1.060 1.885 ( 0.000 0.000 0.008) 0.008 1.913 ( 0.000 0.000 0.225) 0.225 1.925 ( 0.000 0.000 1.881) 1.881 1.933 ( 0.000 0.000 -0.924) 0.924 1.959 ( 0.000 0.000 -0.720) 0.720 2.059 ( 0.000 0.000 0.693) 0.693 2.076 ( 0.000 0.000 -0.821) 0.821 2.117 ( 0.000 0.000 0.975) 0.975 2.145 ( 0.000 0.000 -1.429) 1.429 2.146 ( 0.000 0.000 0.299) 0.299 2.164 ( 0.000 0.000 -1.141) 1.141 2.195 ( 0.000 0.000 1.028) 1.028 2.210 ( 0.000 0.000 -0.392) 0.392 2.234 ( 0.000 0.000 1.377) 1.377 2.260 ( 0.000 0.000 -0.611) 0.611 2.274 ( 0.000 0.000 0.741) 0.741 2.288 ( 0.000 0.000 -0.274) 0.274 2.306 ( 0.000 0.000 2.693) 2.693 2.307 ( 0.000 0.000 1.207) 1.207 2.344 ( 0.000 0.000 -1.499) 1.499 2.363 ( 0.000 0.000 -2.002) 2.002 2.374 ( 0.000 0.000 0.119) 0.119 2.396 ( 0.000 0.000 -1.415) 1.415 2.492 ( 0.000 0.000 0.710) 0.710 2.521 ( 0.000 0.000 -1.819) 1.819 2.572 ( 0.000 0.000 1.855) 1.855 2.599 ( 0.000 0.000 -0.076) 0.076 2.625 ( 0.000 0.000 0.019) 0.019 2.647 ( 0.000 0.000 -1.637) 1.637 2.833 ( 0.000 0.000 2.574) 2.574 2.887 ( 0.000 0.000 -2.193) 2.193 2.986 ( 0.000 0.000 0.537) 0.537 3.015 ( 0.000 0.000 -1.862) 1.862 3.063 ( 0.000 0.000 1.638) 1.638 3.080 ( 0.000 0.000 0.049) 0.049 3.184 ( 0.000 0.000 1.409) 1.409 3.218 ( 0.000 0.000 -1.489) 1.489 ======================= Grid point 36 (14/24) ======================= q-point: ( 0.17 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.258 ( 4.722 0.000 7.353) 8.738 0.320 ( 7.309 0.000 6.904) 10.054 0.448 ( 1.224 0.000 -6.910) 7.017 0.483 ( 3.152 0.000 -6.875) 7.564 0.583 ( 10.250 0.000 9.286) 13.830 0.651 ( -0.155 0.000 -0.992) 1.004 0.660 ( 0.084 0.000 0.205) 0.221 0.685 ( 0.857 0.000 0.420) 0.954 0.699 ( 0.074 0.000 0.635) 0.640 0.767 ( -1.642 0.000 2.032) 2.613 0.787 ( 0.147 0.000 0.146) 0.207 0.796 ( -0.530 0.000 -0.101) 0.540 0.810 ( -0.427 0.000 -0.986) 1.074 0.820 ( -1.727 0.000 -0.436) 1.781 0.837 ( -0.666 0.000 0.289) 0.726 0.848 ( -0.735 0.000 -1.143) 1.359 0.851 ( -0.209 0.000 -0.382) 0.435 0.888 ( 0.798 0.000 -1.198) 1.439 0.895 ( -0.164 0.000 -1.891) 1.898 0.906 ( -1.050 0.000 0.730) 1.279 0.921 ( -1.712 0.000 -0.297) 1.738 0.924 ( 1.477 0.000 -1.458) 2.076 0.938 ( -0.549 0.000 -0.589) 0.805 0.967 ( -1.467 0.000 0.125) 1.473 0.978 ( 1.348 0.000 0.476) 1.429 0.995 ( 0.165 0.000 -2.272) 2.278 1.000 ( 0.578 0.000 0.163) 0.600 1.009 ( 0.846 0.000 0.083) 0.850 1.028 ( 0.450 0.000 -0.464) 0.646 1.057 ( 1.066 0.000 -3.175) 3.349 1.064 ( 0.466 0.000 2.417) 2.461 1.123 ( -0.239 0.000 0.903) 0.934 1.128 ( -0.179 0.000 -3.408) 3.413 1.157 ( 0.013 0.000 -1.092) 1.092 1.188 ( -0.442 0.000 -1.080) 1.166 1.194 ( -1.611 0.000 -1.616) 2.282 1.264 ( -0.911 0.000 0.757) 1.185 1.274 ( -0.885 0.000 2.054) 2.236 1.289 ( -1.320 0.000 -1.456) 1.965 1.309 ( -0.015 0.000 -2.078) 2.078 1.326 ( -0.665 0.000 1.354) 1.508 1.355 ( 0.436 0.000 -0.654) 0.786 1.360 ( 1.282 0.000 1.078) 1.675 1.386 ( 0.733 0.000 -0.025) 0.733 1.400 ( 0.691 0.000 1.732) 1.865 1.416 ( 1.639 0.000 1.708) 2.368 1.426 ( -0.532 0.000 0.168) 0.558 1.448 ( 0.354 0.000 0.587) 0.686 1.464 ( 0.602 0.000 -0.758) 0.968 1.477 ( 0.320 0.000 -0.847) 0.905 1.507 ( -0.682 0.000 1.103) 1.297 1.520 ( -2.201 0.000 0.577) 2.276 1.575 ( -1.585 0.000 0.378) 1.630 1.581 ( -2.349 0.000 0.143) 2.353 1.613 ( -1.310 0.000 1.131) 1.731 1.622 ( -1.061 0.000 0.489) 1.168 1.647 ( 0.408 0.000 2.789) 2.819 1.670 ( 0.536 0.000 -0.486) 0.723 1.695 ( -2.587 0.000 1.808) 3.157 1.713 ( 0.057 0.000 0.685) 0.688 1.724 ( 0.316 0.000 -0.100) 0.331 1.753 ( 0.272 0.000 -0.487) 0.558 1.756 ( -2.020 0.000 -1.979) 2.828 1.776 ( 1.341 0.000 -0.877) 1.603 1.797 ( -0.444 0.000 0.540) 0.699 1.816 ( -1.125 0.000 -0.664) 1.306 1.821 ( -0.457 0.000 0.091) 0.466 1.831 ( -1.046 0.000 -0.653) 1.233 1.854 ( 0.420 0.000 1.596) 1.650 1.882 ( 0.888 0.000 -0.696) 1.128 1.891 ( 0.915 0.000 0.670) 1.134 1.908 ( 1.280 0.000 -0.047) 1.281 1.912 ( -0.231 0.000 -0.785) 0.818 1.919 ( -1.071 0.000 -0.798) 1.336 1.930 ( 0.430 0.000 2.444) 2.481 1.976 ( 1.228 0.000 -2.113) 2.444 2.055 ( -0.840 0.000 0.272) 0.883 2.067 ( -0.900 0.000 -0.918) 1.286 2.121 ( 0.016 0.000 0.919) 0.919 2.134 ( -0.610 0.000 0.557) 0.826 2.142 ( 0.302 0.000 0.188) 0.356 2.170 ( 0.267 0.000 -1.757) 1.778 2.206 ( 0.650 0.000 -0.076) 0.655 2.211 ( 0.477 0.000 -0.536) 0.717 2.240 ( 0.654 0.000 0.300) 0.720 2.253 ( -0.107 0.000 0.140) 0.176 2.277 ( -0.665 0.000 0.800) 1.041 2.296 ( -0.028 0.000 0.559) 0.560 2.315 ( 1.446 0.000 1.237) 1.903 2.328 ( 0.609 0.000 0.234) 0.652 2.346 ( 1.454 0.000 0.109) 1.458 2.355 ( -1.014 0.000 1.292) 1.642 2.383 ( 2.073 0.000 -2.719) 3.419 2.403 ( 0.636 0.000 -1.712) 1.826 2.485 ( -0.677 0.000 0.269) 0.728 2.505 ( -1.493 0.000 -1.460) 2.088 2.589 ( -0.473 0.000 0.377) 0.605 2.599 ( -0.643 0.000 0.214) 0.678 2.620 ( 0.970 0.000 -0.374) 1.040 2.646 ( -0.037 0.000 -1.899) 1.900 2.833 ( 0.017 0.000 2.647) 2.647 2.890 ( 0.431 0.000 -2.369) 2.408 2.976 ( -2.194 0.000 2.450) 3.289 2.994 ( -0.763 0.000 0.183) 0.784 3.055 ( -0.715 0.000 1.473) 1.637 3.071 ( -0.654 0.000 0.261) 0.704 3.134 ( -1.789 0.000 3.291) 3.746 3.214 ( -2.006 0.000 -3.679) 4.190 ======================= Grid point 37 (15/24) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.399 ( 8.587 0.000 0.338) 8.594 0.470 ( 6.909 0.000 -0.383) 6.919 0.494 ( 4.745 0.000 -2.432) 5.332 0.555 ( 3.884 0.000 -3.132) 4.990 0.636 ( -1.497 0.000 0.111) 1.501 0.658 ( -0.555 0.000 -1.638) 1.730 0.660 ( -3.189 0.000 0.196) 3.195 0.667 ( -0.382 0.000 -0.059) 0.386 0.738 ( -1.077 0.000 1.427) 1.788 0.762 ( -2.141 0.000 -0.050) 2.142 0.770 ( -2.479 0.000 1.037) 2.687 0.786 ( 0.237 0.000 -0.396) 0.462 0.790 ( -0.791 0.000 -0.329) 0.856 0.806 ( -0.172 0.000 0.252) 0.305 0.820 ( 1.232 0.000 0.166) 1.243 0.843 ( -0.813 0.000 -1.564) 1.763 0.861 ( 2.984 0.000 2.029) 3.608 0.884 ( -0.310 0.000 0.488) 0.578 0.888 ( -0.014 0.000 -0.464) 0.464 0.898 ( 0.344 0.000 0.239) 0.419 0.917 ( 1.209 0.000 0.029) 1.210 0.924 ( -1.515 0.000 -0.485) 1.591 0.947 ( 1.740 0.000 1.522) 2.312 0.966 ( 2.337 0.000 3.371) 4.102 0.990 ( 0.051 0.000 -1.371) 1.372 1.006 ( 2.358 0.000 0.752) 2.475 1.023 ( 1.376 0.000 1.465) 2.010 1.037 ( 1.740 0.000 0.239) 1.756 1.059 ( -0.365 0.000 0.753) 0.837 1.077 ( 0.193 0.000 -3.064) 3.070 1.092 ( 1.391 0.000 -1.241) 1.864 1.105 ( 0.803 0.000 -0.624) 1.017 1.125 ( 0.595 0.000 -0.659) 0.888 1.160 ( 0.145 0.000 -1.865) 1.871 1.181 ( -0.596 0.000 -1.900) 1.991 1.188 ( 0.835 0.000 -2.582) 2.713 1.220 ( -2.605 0.000 1.576) 3.045 1.240 ( -1.675 0.000 -0.410) 1.724 1.280 ( -0.571 0.000 -0.455) 0.729 1.290 ( -2.145 0.000 -0.633) 2.237 1.325 ( 0.079 0.000 0.185) 0.201 1.344 ( -0.552 0.000 -1.358) 1.466 1.365 ( -0.721 0.000 2.069) 2.191 1.389 ( 0.712 0.000 0.768) 1.048 1.410 ( -1.809 0.000 -0.042) 1.809 1.416 ( -2.084 0.000 0.619) 2.174 1.435 ( 0.971 0.000 -0.031) 0.971 1.451 ( 1.282 0.000 0.368) 1.334 1.465 ( -0.049 0.000 -0.705) 0.707 1.481 ( 0.591 0.000 -1.292) 1.421 1.493 ( -0.798 0.000 1.442) 1.648 1.511 ( -1.004 0.000 -0.208) 1.025 1.562 ( 1.712 0.000 0.673) 1.839 1.568 ( 0.966 0.000 0.297) 1.011 1.580 ( -1.379 0.000 1.933) 2.375 1.596 ( -1.906 0.000 0.572) 1.990 1.634 ( -1.077 0.000 2.371) 2.604 1.649 ( -1.025 0.000 1.120) 1.518 1.697 ( 0.469 0.000 -0.310) 0.562 1.711 ( -0.805 0.000 -0.913) 1.217 1.716 ( -0.129 0.000 0.070) 0.146 1.739 ( -0.685 0.000 0.257) 0.732 1.745 ( -0.279 0.000 -0.358) 0.454 1.779 ( -2.525 0.000 -1.688) 3.037 1.790 ( -0.561 0.000 0.767) 0.951 1.796 ( 0.251 0.000 0.793) 0.832 1.811 ( -0.811 0.000 -0.836) 1.165 1.813 ( -0.293 0.000 -0.263) 0.394 1.862 ( 0.267 0.000 1.759) 1.779 1.882 ( -0.906 0.000 1.631) 1.866 1.893 ( -0.703 0.000 -0.367) 0.793 1.897 ( -0.660 0.000 -0.020) 0.660 1.910 ( 0.940 0.000 -1.510) 1.778 1.929 ( 0.324 0.000 -1.363) 1.401 1.945 ( 1.192 0.000 2.304) 2.594 1.998 ( 0.588 0.000 -0.818) 1.007 2.028 ( -1.154 0.000 -0.994) 1.523 2.050 ( -0.865 0.000 -1.818) 2.013 2.118 ( 0.130 0.000 0.990) 0.998 2.139 ( 0.869 0.000 0.076) 0.872 2.144 ( -0.407 0.000 0.033) 0.408 2.169 ( -0.163 0.000 -1.417) 1.427 2.209 ( -0.410 0.000 0.192) 0.453 2.218 ( -0.992 0.000 -0.429) 1.080 2.235 ( 0.042 0.000 0.721) 0.722 2.255 ( -1.301 0.000 -0.632) 1.446 2.270 ( 0.497 0.000 0.435) 0.660 2.286 ( 0.468 0.000 -0.856) 0.975 2.338 ( 0.567 0.000 0.528) 0.775 2.348 ( 1.102 0.000 -0.414) 1.178 2.369 ( 1.578 0.000 1.092) 1.919 2.377 ( 2.022 0.000 1.459) 2.493 2.404 ( 1.049 0.000 0.483) 1.155 2.446 ( 1.977 0.000 -2.682) 3.332 2.468 ( -1.030 0.000 0.026) 1.030 2.482 ( 0.387 0.000 -0.656) 0.762 2.546 ( -3.076 0.000 1.245) 3.319 2.576 ( -1.832 0.000 -0.821) 2.007 2.644 ( 0.878 0.000 -1.121) 1.424 2.649 ( 0.284 0.000 -1.324) 1.354 2.838 ( 0.719 0.000 3.303) 3.380 2.907 ( 0.380 0.000 -1.398) 1.448 2.920 ( -1.853 0.000 4.349) 4.727 2.987 ( -0.882 0.000 -1.558) 1.790 3.044 ( -0.232 0.000 0.796) 0.829 3.060 ( -0.514 0.000 -0.446) 0.681 3.118 ( -0.160 0.000 1.498) 1.507 3.163 ( -2.660 0.000 -2.353) 3.551 ======================= Grid point 38 (16/24) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.542 ( -3.540 0.000 -3.241) 4.799 0.542 ( 3.540 0.000 -3.241) 4.799 0.579 ( -1.214 0.000 0.187) 1.228 0.579 ( 1.214 0.000 0.187) 1.228 0.602 ( -0.810 0.000 -0.253) 0.849 0.602 ( 0.810 0.000 -0.253) 0.849 0.650 ( -2.285 0.000 0.770) 2.411 0.650 ( 2.285 0.000 0.770) 2.411 0.719 ( -1.236 0.000 0.590) 1.370 0.719 ( 1.236 0.000 0.590) 1.370 0.761 ( -1.099 0.000 -0.506) 1.210 0.761 ( 1.099 0.000 -0.506) 1.210 0.803 ( -0.854 0.000 -0.866) 1.217 0.803 ( 0.854 0.000 -0.866) 1.217 0.818 ( -1.368 0.000 -1.516) 2.041 0.818 ( 1.368 0.000 -1.516) 2.041 0.886 ( -1.053 0.000 1.031) 1.473 0.886 ( 1.053 0.000 1.031) 1.473 0.893 ( -1.161 0.000 0.390) 1.225 0.893 ( 1.161 0.000 0.390) 1.225 0.919 ( -0.912 0.000 -0.769) 1.193 0.919 ( 0.912 0.000 -0.769) 1.193 0.970 ( -1.594 0.000 -1.036) 1.901 0.970 ( 1.594 0.000 -1.036) 1.901 1.035 ( -1.171 0.000 0.978) 1.526 1.035 ( 1.171 0.000 0.978) 1.526 1.053 ( -1.353 0.000 -0.391) 1.409 1.053 ( 1.353 0.000 -0.391) 1.409 1.076 ( -1.441 0.000 0.962) 1.733 1.076 ( 1.441 0.000 0.962) 1.733 1.125 ( -2.092 0.000 1.549) 2.603 1.125 ( 2.092 0.000 1.549) 2.603 1.142 ( -3.796 0.000 -0.806) 3.881 1.142 ( 3.796 0.000 -0.806) 3.881 1.171 ( -2.378 0.000 1.839) 3.006 1.171 ( 2.378 0.000 1.839) 3.006 1.205 ( -1.558 0.000 0.302) 1.587 1.205 ( 1.558 0.000 0.302) 1.587 1.268 ( -2.843 0.000 -3.041) 4.163 1.268 ( 2.843 0.000 -3.041) 4.163 1.333 ( -1.211 0.000 0.825) 1.466 1.333 ( 1.211 0.000 0.825) 1.466 1.369 ( -1.589 0.000 -1.003) 1.879 1.369 ( 1.589 0.000 -1.003) 1.879 1.400 ( -0.637 0.000 0.520) 0.823 1.400 ( 0.637 0.000 0.520) 0.823 1.446 ( -1.416 0.000 0.145) 1.424 1.446 ( 1.416 0.000 0.145) 1.424 1.475 ( -1.213 0.000 -0.429) 1.287 1.475 ( 1.213 0.000 -0.429) 1.287 1.494 ( -0.224 0.000 -0.681) 0.717 1.494 ( 0.224 0.000 -0.681) 0.717 1.566 ( -0.467 0.000 1.903) 1.959 1.566 ( 0.467 0.000 1.903) 1.959 1.604 ( -1.774 0.000 0.394) 1.818 1.604 ( 1.774 0.000 0.394) 1.818 1.622 ( -2.226 0.000 0.396) 2.260 1.622 ( 2.226 0.000 0.396) 2.260 1.693 ( -0.374 0.000 0.083) 0.383 1.693 ( 0.374 0.000 0.083) 0.383 1.730 ( -0.812 0.000 -0.384) 0.898 1.730 ( 0.812 0.000 -0.384) 0.898 1.749 ( -1.176 0.000 0.258) 1.204 1.749 ( 1.176 0.000 0.258) 1.204 1.775 ( -0.529 0.000 0.027) 0.530 1.775 ( 0.529 0.000 0.027) 0.530 1.814 ( -0.293 0.000 -0.570) 0.641 1.814 ( 0.293 0.000 -0.570) 0.641 1.868 ( -0.486 0.000 2.022) 2.080 1.868 ( 0.486 0.000 2.022) 2.080 1.887 ( -0.280 0.000 0.088) 0.293 1.887 ( 0.280 0.000 0.088) 0.293 1.926 ( -0.569 0.000 -1.870) 1.955 1.926 ( 0.569 0.000 -1.870) 1.955 1.977 ( -1.924 0.000 2.106) 2.852 1.977 ( 1.924 0.000 2.106) 2.852 2.034 ( -0.866 0.000 -2.823) 2.953 2.034 ( 0.866 0.000 -2.823) 2.953 2.129 ( -0.929 0.000 1.033) 1.389 2.129 ( 0.929 0.000 1.033) 1.389 2.162 ( -0.990 0.000 -1.040) 1.436 2.162 ( 0.990 0.000 -1.040) 1.436 2.198 ( -0.513 0.000 -0.180) 0.543 2.198 ( 0.513 0.000 -0.180) 0.543 2.239 ( -0.216 0.000 -0.200) 0.294 2.239 ( 0.216 0.000 -0.200) 0.294 2.286 ( -0.558 0.000 -0.197) 0.592 2.286 ( 0.558 0.000 -0.197) 0.592 2.352 ( -0.593 0.000 0.235) 0.638 2.352 ( 0.593 0.000 0.235) 0.638 2.389 ( -0.508 0.000 -0.765) 0.919 2.389 ( 0.508 0.000 -0.765) 0.919 2.438 ( -1.462 0.000 1.147) 1.859 2.438 ( 1.462 0.000 1.147) 1.859 2.482 ( -2.619 0.000 2.065) 3.336 2.482 ( 2.619 0.000 2.065) 3.336 2.531 ( -2.695 0.000 -2.299) 3.543 2.531 ( 2.695 0.000 -2.299) 3.543 2.652 ( -0.060 0.000 -0.967) 0.969 2.652 ( 0.060 0.000 -0.967) 0.969 2.864 ( -2.055 0.000 4.652) 5.085 2.864 ( 2.055 0.000 4.652) 5.085 2.952 ( -2.378 0.000 -2.717) 3.611 2.952 ( 2.378 0.000 -2.717) 3.611 3.050 ( -0.605 0.000 -0.132) 0.620 3.050 ( 0.605 0.000 -0.132) 0.620 3.126 ( -1.108 0.000 0.002) 1.108 3.126 ( 1.108 0.000 0.002) 1.108 ======================= Grid point 42 (17/24) ======================= q-point: ( 0.00 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.284 ( 0.000 5.506 6.924) 8.847 0.341 ( 0.000 7.252 6.356) 9.643 0.495 ( 0.000 3.280 -7.682) 8.353 0.520 ( 0.000 3.787 -6.550) 7.566 0.591 ( 0.000 10.194 8.415) 13.219 0.646 ( 0.000 0.140 -0.391) 0.415 0.660 ( 0.000 0.350 -0.098) 0.364 0.678 ( 0.000 0.328 -0.263) 0.420 0.714 ( 0.000 1.459 0.938) 1.735 0.753 ( 0.000 -1.036 0.548) 1.172 0.783 ( 0.000 -1.537 -0.972) 1.818 0.798 ( 0.000 0.060 0.400) 0.404 0.816 ( 0.000 0.173 -0.451) 0.483 0.842 ( 0.000 1.798 -1.648) 2.439 0.849 ( 0.000 0.926 1.312) 1.606 0.857 ( 0.000 -0.500 0.276) 0.571 0.866 ( 0.000 0.297 0.054) 0.302 0.881 ( 0.000 -0.585 1.417) 1.533 0.882 ( 0.000 -0.419 0.193) 0.461 0.908 ( 0.000 0.158 -0.216) 0.267 0.926 ( 0.000 0.673 -0.460) 0.815 0.950 ( 0.000 0.801 -2.713) 2.829 0.957 ( 0.000 1.027 -0.935) 1.389 0.970 ( 0.000 -0.047 -1.632) 1.633 0.975 ( 0.000 0.651 -0.253) 0.699 0.986 ( 0.000 -0.898 0.058) 0.900 1.007 ( 0.000 0.101 -1.420) 1.424 1.019 ( 0.000 -1.831 -1.827) 2.586 1.061 ( 0.000 1.807 1.195) 2.166 1.071 ( 0.000 0.341 -0.123) 0.362 1.078 ( 0.000 3.186 -0.310) 3.201 1.093 ( 0.000 0.100 -0.154) 0.184 1.113 ( 0.000 0.384 -1.971) 2.008 1.135 ( 0.000 -0.707 -1.792) 1.926 1.206 ( 0.000 -1.355 2.202) 2.585 1.217 ( 0.000 0.524 -0.189) 0.557 1.251 ( 0.000 -1.030 -0.709) 1.251 1.270 ( 0.000 0.513 -0.700) 0.868 1.278 ( 0.000 -1.770 0.669) 1.892 1.304 ( 0.000 -1.431 -1.716) 2.234 1.322 ( 0.000 -0.343 1.051) 1.106 1.343 ( 0.000 0.131 -0.162) 0.208 1.377 ( 0.000 -0.549 1.841) 1.921 1.385 ( 0.000 0.879 0.416) 0.973 1.392 ( 0.000 1.399 -0.117) 1.404 1.425 ( 0.000 0.512 -1.673) 1.750 1.440 ( 0.000 0.034 0.028) 0.044 1.452 ( 0.000 0.468 -1.207) 1.295 1.462 ( 0.000 0.995 1.509) 1.808 1.493 ( 0.000 0.969 -0.487) 1.084 1.519 ( 0.000 -0.678 2.533) 2.622 1.544 ( 0.000 -2.417 0.350) 2.442 1.546 ( 0.000 -1.851 1.202) 2.207 1.569 ( 0.000 -2.620 2.466) 3.598 1.585 ( 0.000 0.252 0.237) 0.346 1.594 ( 0.000 -1.958 -0.230) 1.971 1.636 ( 0.000 -1.779 0.575) 1.870 1.651 ( 0.000 -0.760 -0.255) 0.802 1.689 ( 0.000 -2.298 0.638) 2.385 1.696 ( 0.000 -1.772 0.063) 1.773 1.713 ( 0.000 -0.477 0.190) 0.513 1.729 ( 0.000 -0.534 -0.444) 0.694 1.787 ( 0.000 0.021 0.126) 0.128 1.794 ( 0.000 -0.250 1.321) 1.344 1.804 ( 0.000 0.264 -0.217) 0.342 1.816 ( 0.000 -0.957 0.904) 1.317 1.826 ( 0.000 -1.093 -0.448) 1.182 1.834 ( 0.000 0.135 0.052) 0.145 1.851 ( 0.000 -1.100 -0.036) 1.101 1.867 ( 0.000 -0.361 0.325) 0.486 1.876 ( 0.000 0.653 -0.362) 0.747 1.904 ( 0.000 1.617 -3.863) 4.187 1.938 ( 0.000 1.186 1.593) 1.986 1.949 ( 0.000 0.625 0.868) 1.070 1.973 ( 0.000 2.376 -0.923) 2.549 1.974 ( 0.000 2.411 -1.381) 2.778 2.058 ( 0.000 0.102 1.155) 1.159 2.082 ( 0.000 -0.371 -0.409) 0.552 2.107 ( 0.000 -0.797 0.580) 0.986 2.123 ( 0.000 -0.619 -0.728) 0.956 2.154 ( 0.000 -1.140 0.926) 1.468 2.155 ( 0.000 0.163 0.406) 0.438 2.178 ( 0.000 -0.410 -0.284) 0.499 2.185 ( 0.000 -1.594 -0.243) 1.612 2.231 ( 0.000 -0.094 -0.282) 0.297 2.243 ( 0.000 -1.406 -1.066) 1.765 2.272 ( 0.000 -1.331 0.102) 1.335 2.281 ( 0.000 -1.917 -0.940) 2.135 2.319 ( 0.000 1.281 2.755) 3.038 2.329 ( 0.000 2.033 0.860) 2.207 2.347 ( 0.000 2.007 -1.021) 2.251 2.365 ( 0.000 0.981 -1.251) 1.590 2.406 ( 0.000 2.702 1.105) 2.919 2.446 ( 0.000 2.570 -1.884) 3.186 2.503 ( 0.000 0.896 1.181) 1.482 2.536 ( 0.000 1.001 -1.790) 2.051 2.600 ( 0.000 1.008 -0.223) 1.032 2.606 ( 0.000 1.034 -0.092) 1.038 2.645 ( 0.000 1.927 0.476) 1.985 2.671 ( 0.000 2.172 -2.094) 3.017 2.822 ( 0.000 -0.991 2.025) 2.254 2.866 ( 0.000 -1.842 -1.700) 2.507 2.918 ( 0.000 -4.159 4.100) 5.840 2.991 ( 0.000 -2.333 -3.469) 4.181 3.068 ( 0.000 0.631 1.867) 1.970 3.100 ( 0.000 1.012 -0.684) 1.222 3.162 ( 0.000 -1.857 1.228) 2.226 3.185 ( 0.000 -1.788 -0.456) 1.845 ======================= Grid point 43 (18/24) ======================= q-point: ( 0.17 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.337 ( 4.063 5.962 4.296) 8.397 0.368 ( 4.812 4.806 5.617) 8.821 0.502 ( -0.015 2.929 -6.979) 7.569 0.526 ( 1.879 3.313 -6.356) 7.410 0.643 ( 0.661 0.753 0.068) 1.004 0.649 ( 0.741 0.199 -0.352) 0.844 0.672 ( 1.431 1.228 0.962) 2.117 0.684 ( 0.090 0.419 -0.125) 0.446 0.727 ( 2.699 2.227 3.811) 5.174 0.759 ( 0.715 1.274 0.963) 1.749 0.783 ( -0.076 -0.392 0.510) 0.648 0.795 ( -0.521 0.711 0.928) 1.280 0.818 ( -0.559 -0.152 -0.312) 0.658 0.823 ( -1.234 0.605 -0.009) 1.374 0.836 ( -1.099 0.429 1.160) 1.655 0.846 ( -0.581 0.349 0.409) 0.792 0.863 ( -0.406 -0.525 0.053) 0.666 0.870 ( -0.100 -0.798 -0.306) 0.861 0.885 ( -0.531 -0.422 -0.075) 0.682 0.903 ( -0.688 -0.459 -1.022) 1.314 0.919 ( -0.437 0.346 -0.113) 0.568 0.937 ( -0.896 0.145 1.071) 1.404 0.953 ( -0.604 -0.582 -1.570) 1.780 0.964 ( -0.814 0.827 -0.390) 1.224 0.968 ( -0.822 0.012 1.032) 1.319 0.985 ( 0.468 0.937 -1.468) 1.803 1.004 ( -0.202 -0.557 -1.749) 1.846 1.022 ( 0.756 -0.487 -2.166) 2.345 1.045 ( -0.615 1.857 1.274) 2.334 1.067 ( 0.402 0.241 0.133) 0.487 1.071 ( 0.351 0.296 0.265) 0.531 1.117 ( 1.116 0.445 0.086) 1.204 1.124 ( 0.852 1.978 -3.441) 4.059 1.163 ( 0.775 -0.356 -2.381) 2.529 1.181 ( -1.103 -0.431 -0.078) 1.187 1.195 ( -2.588 -0.689 -1.147) 2.914 1.227 ( -0.262 -1.959 1.378) 2.409 1.258 ( -1.812 -1.627 -1.326) 2.773 1.286 ( -0.380 0.261 0.774) 0.901 1.309 ( 0.485 0.509 -1.164) 1.360 1.332 ( 0.976 -0.706 1.481) 1.909 1.346 ( 0.353 -0.122 0.743) 0.832 1.359 ( -0.903 -0.763 0.483) 1.277 1.379 ( -0.538 0.352 -0.689) 0.943 1.403 ( -0.226 0.039 0.633) 0.674 1.417 ( -0.468 -0.153 0.412) 0.642 1.438 ( 0.260 -0.650 -0.180) 0.723 1.455 ( 0.377 0.206 -0.854) 0.956 1.464 ( -0.047 1.044 1.532) 1.855 1.494 ( -1.434 -0.158 0.003) 1.442 1.511 ( 0.309 -0.009 0.565) 0.644 1.521 ( -0.762 -0.481 0.441) 1.004 1.547 ( 0.087 -0.335 0.537) 0.639 1.570 ( -0.965 -0.644 -0.599) 1.306 1.579 ( -0.037 -1.530 1.825) 2.382 1.604 ( 0.341 -0.867 0.532) 1.073 1.635 ( -0.059 -1.955 1.732) 2.613 1.656 ( 0.519 -0.526 0.885) 1.153 1.679 ( -0.411 -1.092 1.657) 2.026 1.705 ( 0.370 -0.851 -0.313) 0.979 1.720 ( 0.148 -1.227 -1.069) 1.634 1.735 ( 0.508 -0.839 -1.015) 1.411 1.769 ( -0.730 0.407 0.419) 0.935 1.782 ( -0.620 0.141 -0.335) 0.719 1.791 ( -1.246 -0.697 0.439) 1.494 1.810 ( -0.402 -0.653 -0.039) 0.768 1.828 ( 0.084 0.072 -0.031) 0.114 1.836 ( 0.053 0.060 -0.264) 0.276 1.862 ( 0.450 -0.609 -0.032) 0.758 1.877 ( 0.330 0.276 -0.350) 0.555 1.898 ( 1.511 0.207 0.521) 1.611 1.915 ( 0.191 2.075 -0.565) 2.159 1.935 ( -0.285 1.309 1.144) 1.762 1.946 ( -0.281 1.186 -0.452) 1.300 1.960 ( -0.447 2.187 -0.040) 2.233 1.982 ( 0.658 1.027 -1.914) 2.269 2.052 ( -0.828 -0.279 0.740) 1.145 2.071 ( -1.358 -0.147 -0.982) 1.682 2.111 ( 0.794 -0.720 0.312) 1.117 2.118 ( -0.348 -0.998 -0.267) 1.090 2.135 ( -0.578 -0.518 1.070) 1.322 2.164 ( -0.086 -0.899 -1.317) 1.596 2.185 ( 1.160 -1.053 0.659) 1.700 2.193 ( 0.668 -1.163 0.018) 1.341 2.234 ( -0.383 -0.717 -0.068) 0.815 2.240 ( -0.104 -0.872 -0.671) 1.105 2.270 ( 0.148 -1.163 0.840) 1.442 2.293 ( -0.030 -1.585 -0.573) 1.686 2.311 ( -0.360 0.656 0.830) 1.117 2.321 ( 0.021 0.777 -0.146) 0.791 2.348 ( -0.111 1.879 1.225) 2.246 2.385 ( 1.411 0.425 -1.710) 2.257 2.405 ( 0.349 3.081 1.492) 3.441 2.449 ( 0.253 2.419 -1.942) 3.112 2.500 ( -0.200 1.005 0.745) 1.267 2.523 ( -1.080 1.267 -1.232) 2.071 2.579 ( -1.903 0.174 0.560) 1.992 2.596 ( -0.620 0.705 -1.071) 1.425 2.656 ( 0.746 2.375 0.577) 2.556 2.682 ( 0.686 2.200 -1.985) 3.041 2.821 ( -0.078 -1.050 2.030) 2.286 2.866 ( 0.209 -2.012 -1.848) 2.740 2.911 ( -0.889 -3.836 4.151) 5.721 2.978 ( -1.110 -2.263 -2.718) 3.707 3.063 ( -0.520 0.604 1.989) 2.142 3.095 ( -0.715 1.260 -0.348) 1.490 3.128 ( -1.536 -0.516 2.375) 2.875 3.187 ( -0.990 -1.899 -2.535) 3.319 ======================= Grid point 44 (19/24) ======================= q-point: ( 0.33 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.438 ( 6.321 3.349 0.291) 7.159 0.492 ( 6.379 2.079 0.736) 6.749 0.521 ( 2.639 1.827 -2.807) 4.264 0.575 ( 2.483 1.362 -2.781) 3.969 0.640 ( -0.849 0.037 -0.382) 0.932 0.652 ( -1.155 -0.170 -1.520) 1.917 0.663 ( -0.417 0.146 0.495) 0.664 0.678 ( -0.549 0.671 -1.179) 1.463 0.735 ( -1.153 -0.211 0.409) 1.242 0.756 ( -1.444 0.513 -1.434) 2.099 0.770 ( -0.951 -0.100 1.181) 1.519 0.788 ( -0.785 -0.165 0.084) 0.806 0.796 ( -1.572 -0.040 0.244) 1.591 0.813 ( -0.174 -0.888 -1.248) 1.541 0.819 ( -1.041 0.080 0.432) 1.130 0.843 ( -1.457 0.257 -1.142) 1.869 0.864 ( 0.236 -0.846 1.324) 1.589 0.871 ( 0.870 -0.173 -0.015) 0.887 0.882 ( -0.458 -0.857 -0.072) 0.974 0.894 ( -0.466 0.037 0.130) 0.485 0.909 ( -0.983 -0.839 0.952) 1.605 0.922 ( -0.056 -0.190 0.417) 0.462 0.942 ( -0.847 -0.398 -0.039) 0.936 0.970 ( 0.944 -1.959 -0.196) 2.183 0.981 ( 2.154 1.159 0.941) 2.621 0.992 ( 2.949 0.625 1.511) 3.371 1.013 ( 0.137 -1.047 -1.321) 1.691 1.027 ( -0.692 -0.994 1.461) 1.898 1.046 ( 1.447 -0.331 0.166) 1.494 1.075 ( 0.359 -0.560 0.137) 0.680 1.087 ( 0.161 -0.064 0.452) 0.484 1.120 ( -0.233 0.273 -1.666) 1.704 1.136 ( 1.290 0.920 -0.645) 1.711 1.140 ( -1.902 -1.065 0.427) 2.221 1.162 ( -0.242 0.338 -1.767) 1.815 1.191 ( -1.106 -0.695 -1.747) 2.181 1.212 ( -0.441 -0.185 0.240) 0.535 1.238 ( 1.559 0.427 -1.443) 2.167 1.293 ( -0.475 1.573 1.227) 2.051 1.323 ( -0.753 0.800 -0.197) 1.116 1.329 ( -0.086 -0.142 0.561) 0.585 1.343 ( 0.001 0.077 1.096) 1.098 1.351 ( 0.679 -0.163 -0.825) 1.081 1.372 ( -0.093 -0.987 0.652) 1.186 1.402 ( -0.150 -0.851 -0.664) 1.090 1.412 ( -0.303 -1.070 -1.428) 1.810 1.426 ( -1.209 0.279 1.193) 1.721 1.448 ( -0.948 -0.447 -0.296) 1.089 1.466 ( 0.740 -0.099 0.667) 1.001 1.481 ( 0.229 -0.132 -0.336) 0.428 1.501 ( -0.669 0.378 1.319) 1.527 1.521 ( -0.091 1.198 0.315) 1.242 1.557 ( 0.202 0.345 1.161) 1.228 1.569 ( 0.501 -0.600 0.114) 0.790 1.584 ( 0.968 0.468 0.202) 1.094 1.596 ( -0.390 0.147 -0.127) 0.435 1.630 ( -0.361 -0.132 1.635) 1.679 1.651 ( -1.066 -0.276 0.401) 1.172 1.685 ( 0.747 -0.475 1.082) 1.398 1.706 ( -0.214 -1.085 -0.559) 1.239 1.710 ( -0.640 -1.020 -0.127) 1.211 1.735 ( -0.840 -0.943 -0.866) 1.532 1.755 ( -1.040 0.271 0.870) 1.383 1.770 ( -0.458 1.205 0.325) 1.330 1.785 ( 0.039 -0.925 -0.911) 1.299 1.797 ( -1.040 0.573 -0.995) 1.549 1.830 ( 0.127 -0.139 -0.083) 0.206 1.834 ( 0.315 0.759 -0.195) 0.844 1.858 ( -0.728 -0.643 1.077) 1.450 1.870 ( -1.038 -0.244 -0.176) 1.081 1.900 ( -0.608 1.680 1.310) 2.216 1.911 ( -0.799 2.067 1.953) 2.954 1.934 ( 0.271 0.731 -0.429) 0.890 1.945 ( 0.474 1.540 -1.155) 1.982 1.964 ( 0.499 1.449 0.061) 1.534 2.004 ( 1.242 0.272 -1.857) 2.251 2.029 ( -1.195 -0.028 -0.210) 1.214 2.049 ( -0.785 -0.387 -1.366) 1.622 2.113 ( -0.022 -0.773 0.741) 1.071 2.118 ( -0.067 -1.130 0.314) 1.175 2.144 ( 1.058 -0.489 -0.198) 1.182 2.162 ( -0.207 -0.885 -1.306) 1.591 2.192 ( -0.473 -1.155 0.471) 1.334 2.202 ( -0.491 -1.237 -0.245) 1.353 2.232 ( 0.646 -0.172 0.184) 0.693 2.239 ( 0.020 -0.668 -0.469) 0.816 2.268 ( -0.148 -0.756 0.108) 0.778 2.280 ( -0.643 -0.214 -0.600) 0.905 2.307 ( 0.045 -1.959 1.213) 2.304 2.326 ( -0.107 -0.587 -0.375) 0.704 2.359 ( 1.080 0.892 2.192) 2.601 2.397 ( -0.492 -1.016 -0.860) 1.420 2.424 ( 1.504 1.969 0.683) 2.570 2.452 ( 0.490 0.933 -1.891) 2.165 2.494 ( -0.742 1.189 0.780) 1.603 2.515 ( -0.398 0.867 -0.757) 1.218 2.547 ( -0.464 2.239 1.302) 2.631 2.582 ( -0.744 1.735 -1.587) 2.467 2.667 ( 0.502 1.772 0.269) 1.861 2.687 ( -0.176 2.024 -1.540) 2.549 2.824 ( 0.487 -1.250 2.464) 2.806 2.872 ( -0.678 -2.894 1.342) 3.261 2.890 ( 0.061 -2.284 0.638) 2.372 2.955 ( -1.427 -2.755 -2.717) 4.124 3.053 ( -0.291 0.596 1.970) 2.078 3.074 ( -1.125 0.814 0.801) 1.603 3.117 ( 0.078 0.010 0.414) 0.422 3.156 ( -1.868 -0.642 -2.272) 3.011 ======================= Grid point 45 (20/24) ======================= q-point: (-0.50 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.541 ( -2.248 0.070 -2.566) 3.412 0.541 ( 2.248 0.070 -2.566) 3.412 0.580 ( -1.757 0.072 -0.805) 1.934 0.580 ( 1.757 0.072 -0.805) 1.934 0.626 ( -1.922 2.451 0.034) 3.115 0.626 ( 1.922 2.451 0.034) 3.115 0.677 ( -2.633 1.061 1.205) 3.084 0.677 ( 2.633 1.061 1.205) 3.084 0.714 ( -2.424 -0.116 -1.361) 2.783 0.714 ( 2.424 -0.116 -1.361) 2.783 0.765 ( -0.606 0.070 -0.086) 0.616 0.765 ( 0.606 0.070 -0.086) 0.616 0.801 ( -0.960 -0.506 -0.163) 1.097 0.801 ( 0.960 -0.506 -0.163) 1.097 0.821 ( -0.673 0.361 -1.181) 1.406 0.821 ( 0.673 0.361 -1.181) 1.406 0.868 ( -1.197 -1.652 1.082) 2.310 0.868 ( 1.197 -1.652 1.082) 2.310 0.878 ( -0.776 -1.003 0.061) 1.269 0.878 ( 0.776 -1.003 0.061) 1.269 0.911 ( -1.082 -0.176 -0.867) 1.398 0.911 ( 1.082 -0.176 -0.867) 1.398 0.958 ( -1.209 -1.840 -0.567) 2.274 0.958 ( 1.209 -1.840 -0.567) 2.274 0.995 ( -1.328 -2.172 1.455) 2.932 0.995 ( 1.328 -2.172 1.455) 2.932 1.028 ( -1.490 -1.353 -0.603) 2.102 1.028 ( 1.490 -1.353 -0.603) 2.102 1.074 ( -0.972 -0.634 1.022) 1.547 1.074 ( 0.972 -0.634 1.022) 1.547 1.104 ( -0.737 -1.830 -1.356) 2.394 1.104 ( 0.737 -1.830 -1.356) 2.394 1.158 ( -1.871 1.152 0.247) 2.211 1.158 ( 1.871 1.152 0.247) 2.211 1.163 ( -1.212 0.037 -0.190) 1.227 1.163 ( 1.212 0.037 -0.190) 1.227 1.234 ( -3.134 2.434 1.451) 4.226 1.234 ( 3.134 2.434 1.451) 4.226 1.290 ( -1.948 1.185 -0.448) 2.324 1.290 ( 1.948 1.185 -0.448) 2.324 1.331 ( -0.824 -0.095 1.423) 1.647 1.331 ( 0.824 -0.095 1.423) 1.647 1.376 ( -0.691 -0.177 -1.751) 1.891 1.376 ( 0.691 -0.177 -1.751) 1.891 1.399 ( -1.127 0.690 0.959) 1.632 1.399 ( 1.127 0.690 0.959) 1.632 1.429 ( -0.700 -1.686 0.149) 1.832 1.429 ( 0.700 -1.686 0.149) 1.832 1.482 ( -0.489 0.147 0.618) 0.802 1.482 ( 0.489 0.147 0.618) 0.802 1.504 ( -1.065 1.441 -1.100) 2.103 1.504 ( 1.065 1.441 -1.100) 2.103 1.562 ( -0.570 0.687 0.927) 1.288 1.562 ( 0.570 0.687 0.927) 1.288 1.600 ( -0.449 -0.522 -0.291) 0.747 1.600 ( 0.449 -0.522 -0.291) 0.747 1.634 ( -0.934 -0.045 1.064) 1.416 1.634 ( 0.934 -0.045 1.064) 1.416 1.697 ( -0.494 -1.590 -0.384) 1.709 1.697 ( 0.494 -1.590 -0.384) 1.709 1.709 ( -0.702 0.587 -0.001) 0.915 1.709 ( 0.702 0.587 -0.001) 0.915 1.754 ( -0.702 1.047 0.412) 1.326 1.754 ( 0.702 1.047 0.412) 1.326 1.783 ( -0.291 0.041 -1.286) 1.319 1.783 ( 0.291 0.041 -1.286) 1.319 1.838 ( -0.681 0.018 0.780) 1.036 1.838 ( 0.681 0.018 0.780) 1.036 1.853 ( -0.692 -0.371 0.122) 0.795 1.853 ( 0.692 -0.371 0.122) 0.795 1.896 ( -0.297 1.471 2.006) 2.506 1.896 ( 0.297 1.471 2.006) 2.506 1.940 ( -0.506 1.205 -1.624) 2.084 1.940 ( 0.506 1.205 -1.624) 2.084 1.993 ( -1.859 1.233 1.047) 2.465 1.993 ( 1.859 1.233 1.047) 2.465 2.034 ( -0.932 -0.341 -2.547) 2.734 2.034 ( 0.932 -0.341 -2.547) 2.734 2.116 ( -0.169 -0.991 0.753) 1.256 2.116 ( 0.169 -0.991 0.753) 1.256 2.158 ( -0.221 -0.613 -0.860) 1.079 2.158 ( 0.221 -0.613 -0.860) 1.079 2.186 ( -0.595 -0.884 -0.083) 1.069 2.186 ( 0.595 -0.884 -0.083) 1.069 2.241 ( -0.177 -0.015 0.121) 0.215 2.241 ( 0.177 -0.015 0.121) 0.215 2.271 ( -0.357 -0.767 -0.317) 0.904 2.271 ( 0.357 -0.767 -0.317) 0.904 2.316 ( -0.825 -1.979 0.546) 2.212 2.316 ( 0.825 -1.979 0.546) 2.212 2.378 ( -1.066 -0.835 0.059) 1.355 2.378 ( 1.066 -0.835 0.059) 1.355 2.458 ( -1.534 1.134 0.620) 2.006 2.458 ( 1.534 1.134 0.620) 2.006 2.487 ( -1.321 0.066 0.155) 1.332 2.487 ( 1.321 0.066 0.155) 1.332 2.565 ( -1.192 3.570 -0.680) 3.825 2.565 ( 1.192 3.570 -0.680) 3.825 2.678 ( -0.657 1.495 -0.650) 1.757 2.678 ( 0.657 1.495 -0.650) 1.757 2.842 ( -1.488 -1.854 3.512) 4.241 2.842 ( 1.488 -1.854 3.512) 4.241 2.920 ( -2.111 -2.751 -2.874) 4.504 2.920 ( 2.111 -2.751 -2.874) 4.504 3.057 ( -0.638 0.494 1.375) 1.594 3.057 ( 0.638 0.494 1.375) 1.594 3.127 ( -0.998 0.057 -0.894) 1.341 3.127 ( 0.998 0.057 -0.894) 1.341 ======================= Grid point 49 (21/24) ======================= q-point: ( 0.00 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.419 ( 0.000 6.146 -0.454) 6.163 0.485 ( 0.000 3.504 -2.796) 4.482 0.535 ( 0.000 1.592 -1.563) 2.231 0.578 ( 0.000 0.896 -2.565) 2.717 0.644 ( 0.000 -0.344 0.302) 0.458 0.659 ( 0.000 -1.108 1.249) 1.669 0.669 ( 0.000 0.127 -1.847) 1.852 0.680 ( 0.000 -0.261 -0.349) 0.436 0.720 ( 0.000 1.520 0.512) 1.603 0.753 ( 0.000 0.040 -2.400) 2.401 0.777 ( 0.000 -1.931 0.884) 2.124 0.802 ( 0.000 -2.376 -0.765) 2.496 0.828 ( 0.000 1.014 0.931) 1.376 0.846 ( 0.000 -0.425 -0.403) 0.586 0.858 ( 0.000 0.423 1.731) 1.782 0.871 ( 0.000 0.057 1.175) 1.176 0.887 ( 0.000 0.866 0.251) 0.901 0.889 ( 0.000 0.808 0.660) 1.043 0.904 ( 0.000 1.908 0.072) 1.909 0.925 ( 0.000 1.473 0.523) 1.563 0.936 ( 0.000 -0.692 -0.882) 1.121 0.947 ( 0.000 0.197 0.348) 0.400 0.955 ( 0.000 1.072 -0.663) 1.261 0.967 ( 0.000 0.654 -0.750) 0.995 0.991 ( 0.000 1.144 0.026) 1.145 0.998 ( 0.000 0.803 -0.228) 0.835 1.025 ( 0.000 -0.128 1.119) 1.127 1.037 ( 0.000 4.457 -0.172) 4.461 1.048 ( 0.000 -1.449 1.312) 1.954 1.074 ( 0.000 -0.733 1.548) 1.712 1.109 ( 0.000 0.267 -2.849) 2.861 1.117 ( 0.000 3.679 1.645) 4.030 1.131 ( 0.000 -0.503 -2.072) 2.132 1.165 ( 0.000 -1.138 1.600) 1.963 1.180 ( 0.000 -3.319 -0.073) 3.320 1.210 ( 0.000 -1.778 -0.479) 1.841 1.241 ( 0.000 1.745 -0.698) 1.879 1.251 ( 0.000 3.790 1.225) 3.983 1.272 ( 0.000 1.555 -2.141) 2.646 1.296 ( 0.000 1.783 -1.281) 2.196 1.329 ( 0.000 -0.534 1.663) 1.747 1.351 ( 0.000 -1.240 1.814) 2.197 1.361 ( 0.000 -0.432 -0.693) 0.816 1.374 ( 0.000 -1.043 -0.231) 1.068 1.401 ( 0.000 -1.145 0.636) 1.310 1.416 ( 0.000 -1.621 -0.220) 1.636 1.427 ( 0.000 -1.702 -0.162) 1.710 1.445 ( 0.000 -3.018 -2.071) 3.660 1.473 ( 0.000 1.459 1.375) 2.005 1.491 ( 0.000 0.845 -0.246) 0.880 1.499 ( 0.000 0.502 1.001) 1.120 1.519 ( 0.000 0.756 -0.642) 0.991 1.533 ( 0.000 -0.066 0.212) 0.222 1.546 ( 0.000 -1.633 0.108) 1.637 1.570 ( 0.000 -3.027 0.481) 3.065 1.584 ( 0.000 0.302 -0.336) 0.451 1.606 ( 0.000 1.207 0.434) 1.283 1.626 ( 0.000 -0.957 -0.732) 1.205 1.644 ( 0.000 -0.743 0.116) 0.752 1.661 ( 0.000 -1.620 -1.056) 1.933 1.704 ( 0.000 -0.398 0.519) 0.654 1.713 ( 0.000 -0.101 -0.139) 0.172 1.757 ( 0.000 -1.952 0.928) 2.162 1.770 ( 0.000 -3.185 0.484) 3.222 1.796 ( 0.000 -0.001 0.855) 0.855 1.800 ( 0.000 -0.329 1.025) 1.077 1.824 ( 0.000 -0.033 1.077) 1.078 1.831 ( 0.000 -0.156 1.196) 1.207 1.854 ( 0.000 2.075 -0.837) 2.237 1.868 ( 0.000 0.770 -1.744) 1.906 1.896 ( 0.000 0.818 -0.006) 0.818 1.917 ( 0.000 -0.478 -2.036) 2.091 1.955 ( 0.000 0.221 1.948) 1.961 1.956 ( 0.000 0.267 2.328) 2.343 2.005 ( 0.000 0.362 -1.508) 1.551 2.009 ( 0.000 0.168 -1.963) 1.970 2.059 ( 0.000 0.586 0.455) 0.742 2.071 ( 0.000 0.215 -0.669) 0.703 2.102 ( 0.000 -0.755 0.888) 1.166 2.111 ( 0.000 -0.170 0.179) 0.247 2.121 ( 0.000 -0.457 0.449) 0.641 2.141 ( 0.000 -1.636 -0.774) 1.810 2.183 ( 0.000 0.776 -0.178) 0.797 2.186 ( 0.000 0.475 -0.492) 0.683 2.217 ( 0.000 -0.705 0.264) 0.753 2.223 ( 0.000 -0.684 0.217) 0.717 2.239 ( 0.000 -0.584 -0.577) 0.821 2.252 ( 0.000 -0.989 -1.102) 1.481 2.345 ( 0.000 0.919 1.352) 1.635 2.352 ( 0.000 0.283 1.139) 1.174 2.395 ( 0.000 1.378 -0.663) 1.530 2.398 ( 0.000 1.307 -0.677) 1.472 2.463 ( 0.000 2.156 1.030) 2.389 2.481 ( 0.000 0.570 -0.311) 0.649 2.523 ( 0.000 1.057 0.387) 1.125 2.545 ( 0.000 -0.540 -1.531) 1.624 2.625 ( 0.000 2.036 0.525) 2.103 2.640 ( 0.000 1.755 -0.611) 1.858 2.684 ( 0.000 0.716 1.136) 1.343 2.704 ( 0.000 -0.305 -0.571) 0.647 2.805 ( 0.000 -0.164 1.303) 1.314 2.821 ( 0.000 -1.592 1.889) 2.470 2.868 ( 0.000 0.400 -0.637) 0.752 2.926 ( 0.000 -3.608 -4.183) 5.524 3.083 ( 0.000 0.803 2.344) 2.477 3.107 ( 0.000 -1.105 2.400) 2.642 3.133 ( 0.000 0.328 -1.448) 1.485 3.154 ( 0.000 -1.277 -1.382) 1.882 ======================= Grid point 50 (22/24) ======================= q-point: ( 0.17 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.455 ( 3.576 4.914 -0.064) 6.078 0.491 ( 0.812 4.245 0.086) 4.323 0.543 ( 0.986 1.356 -2.442) 2.962 0.581 ( 0.381 0.750 -3.099) 3.211 0.632 ( -0.956 -0.384 0.929) 1.387 0.655 ( -0.482 -0.574 0.260) 0.793 0.670 ( 0.139 0.236 -0.958) 0.996 0.691 ( 1.047 -0.774 -1.359) 1.882 0.732 ( 1.021 0.543 -0.227) 1.179 0.748 ( -0.579 0.132 -1.560) 1.669 0.768 ( -0.865 -2.224 0.333) 2.410 0.796 ( -1.471 -2.364 -1.675) 3.249 0.814 ( -1.341 0.378 -0.253) 1.416 0.825 ( -1.731 -0.080 -0.948) 1.975 0.843 ( -1.958 -0.193 1.536) 2.496 0.852 ( -0.772 -0.986 0.940) 1.566 0.870 ( -1.529 1.357 0.780) 2.188 0.883 ( -0.757 0.598 0.209) 0.986 0.897 ( -0.054 1.128 -0.163) 1.141 0.905 ( -1.463 0.389 -0.692) 1.664 0.927 ( -0.480 0.141 0.587) 0.771 0.939 ( -0.502 -0.149 0.091) 0.531 0.958 ( -0.491 0.079 -0.329) 0.596 0.966 ( -0.567 -0.259 -0.894) 1.090 0.985 ( -0.692 1.429 0.128) 1.593 1.003 ( 0.047 0.312 0.246) 0.400 1.028 ( -1.364 0.477 0.196) 1.459 1.031 ( -1.271 0.658 0.054) 1.432 1.049 ( 0.777 0.996 1.391) 1.879 1.061 ( 0.111 0.190 2.387) 2.397 1.092 ( -1.372 1.507 -1.241) 2.386 1.127 ( 0.008 0.414 0.096) 0.425 1.138 ( 0.252 -0.420 -1.059) 1.167 1.161 ( 0.539 -1.027 0.078) 1.163 1.175 ( 0.138 -0.961 1.416) 1.717 1.194 ( -1.213 0.036 0.049) 1.214 1.227 ( -1.691 1.383 -1.005) 2.404 1.253 ( 0.708 4.310 -2.344) 4.957 1.286 ( 1.693 0.514 1.320) 2.208 1.309 ( 0.779 0.418 0.669) 1.109 1.324 ( -0.326 -0.962 0.985) 1.415 1.336 ( -0.277 -0.287 0.424) 0.582 1.362 ( -0.223 -0.299 -0.753) 0.840 1.372 ( -0.871 -1.458 -0.822) 1.887 1.395 ( -0.756 0.111 1.051) 1.299 1.417 ( 0.562 -1.484 0.152) 1.594 1.426 ( 0.196 -0.087 -0.502) 0.546 1.442 ( -0.398 -1.653 -0.983) 1.964 1.469 ( -0.309 1.106 1.150) 1.625 1.483 ( -0.653 -0.010 0.381) 0.756 1.513 ( 0.159 -0.733 0.641) 0.987 1.523 ( 0.644 -0.065 0.106) 0.656 1.537 ( 0.331 -0.671 0.205) 0.776 1.553 ( 1.507 0.353 0.024) 1.548 1.576 ( 0.286 -0.929 1.029) 1.415 1.586 ( 0.289 -0.178 0.428) 0.547 1.613 ( 0.810 0.277 -0.036) 0.857 1.626 ( 0.185 -0.928 -0.342) 1.006 1.650 ( 0.270 -1.184 -0.307) 1.253 1.665 ( 0.431 -2.121 -1.385) 2.570 1.717 ( 0.605 0.418 0.440) 0.857 1.723 ( 1.014 0.325 -0.645) 1.245 1.744 ( -0.668 -1.518 0.523) 1.739 1.760 ( -0.989 -1.976 -0.402) 2.246 1.790 ( 0.144 -0.844 0.590) 1.039 1.798 ( -0.096 -0.841 0.578) 1.025 1.831 ( -0.158 0.734 -0.337) 0.823 1.839 ( 0.314 0.259 -0.592) 0.719 1.860 ( 0.802 1.401 0.688) 1.754 1.880 ( 0.883 0.347 -0.520) 1.082 1.912 ( 0.975 0.625 0.808) 1.412 1.934 ( 0.158 -0.735 0.242) 0.790 1.950 ( -0.135 0.280 1.448) 1.481 1.954 ( 0.522 0.066 1.242) 1.349 1.998 ( -0.451 0.808 -1.456) 1.725 2.010 ( -0.084 0.229 -2.137) 2.151 2.046 ( -1.018 0.659 0.662) 1.381 2.063 ( -0.768 0.210 -0.715) 1.070 2.098 ( -0.212 -1.044 0.945) 1.424 2.113 ( -0.140 -0.953 -0.384) 1.036 2.129 ( 0.766 1.124 0.137) 1.367 2.140 ( -0.522 0.325 -0.728) 0.953 2.172 ( -0.150 -1.023 0.503) 1.150 2.175 ( -0.411 -0.965 0.147) 1.059 2.221 ( 0.047 -0.312 -0.064) 0.322 2.230 ( -0.051 0.364 -0.745) 0.831 2.234 ( 0.412 -1.130 0.613) 1.350 2.259 ( 0.555 -1.608 -1.275) 2.127 2.338 ( -0.983 1.347 1.278) 2.101 2.348 ( -0.395 0.723 0.785) 1.138 2.390 ( -0.884 1.209 -0.395) 1.549 2.397 ( -0.263 0.525 -1.039) 1.193 2.462 ( 0.091 1.983 1.119) 2.279 2.479 ( -0.147 0.468 -0.444) 0.662 2.511 ( -0.999 0.410 0.309) 1.123 2.530 ( -1.179 -0.825 -1.173) 1.856 2.621 ( -0.260 3.383 0.984) 3.533 2.638 ( 0.084 2.550 -0.329) 2.572 2.690 ( 0.196 0.021 0.735) 0.761 2.707 ( 0.267 -0.894 -0.348) 0.996 2.803 ( -0.132 -0.111 1.168) 1.181 2.819 ( -0.236 -1.557 1.607) 2.250 2.860 ( -0.689 0.054 -0.916) 1.147 2.914 ( -1.197 -3.512 -3.963) 5.428 3.076 ( -0.646 0.668 2.700) 2.856 3.096 ( -1.010 -1.099 2.947) 3.303 3.129 ( -0.252 0.863 -1.771) 1.986 3.152 ( -0.371 -1.316 -1.991) 2.416 ======================= Grid point 51 (23/24) ======================= q-point: ( 0.33 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.516 ( 2.036 3.290 -0.183) 3.873 0.541 ( 3.878 1.708 0.424) 4.259 0.561 ( 0.566 1.747 -2.732) 3.292 0.597 ( 0.631 -0.154 -2.924) 2.995 0.623 ( 0.674 -0.441 0.513) 0.955 0.644 ( 0.114 -0.630 -0.974) 1.166 0.678 ( 0.814 1.419 0.743) 1.797 0.707 ( 0.132 0.824 -1.269) 1.519 0.728 ( -1.161 -0.061 -0.164) 1.174 0.743 ( -1.647 -1.020 -0.694) 2.058 0.751 ( -0.072 -1.473 -0.067) 1.476 0.774 ( -0.527 -1.266 -0.353) 1.415 0.780 ( 0.086 -1.082 -1.043) 1.506 0.792 ( -1.782 -1.016 -1.389) 2.477 0.816 ( -1.667 -0.066 -0.023) 1.669 0.830 ( -0.973 -1.520 -0.781) 1.967 0.849 ( -0.846 0.735 0.979) 1.488 0.861 ( -0.545 0.111 0.226) 0.600 0.885 ( -1.610 -0.332 0.045) 1.644 0.896 ( -0.771 0.565 0.162) 0.970 0.911 ( -1.511 0.808 -0.982) 1.975 0.918 ( -0.504 -0.210 0.127) 0.561 0.935 ( -1.886 -1.074 0.002) 2.170 0.952 ( -2.248 -1.487 -0.753) 2.798 0.965 ( 0.061 1.028 0.610) 1.197 0.989 ( -0.951 -0.280 -0.811) 1.281 1.002 ( 0.090 0.022 1.007) 1.011 1.010 ( -0.355 -0.603 0.605) 0.926 1.057 ( -1.240 -1.780 2.041) 2.978 1.061 ( 0.106 -0.844 0.064) 0.853 1.076 ( -0.983 0.792 -1.029) 1.629 1.102 ( -1.809 -1.431 -1.805) 2.929 1.142 ( 1.085 1.724 1.728) 2.671 1.168 ( 0.372 -0.741 0.205) 0.854 1.184 ( 0.643 1.622 -0.588) 1.841 1.197 ( 0.068 0.535 -1.737) 1.818 1.232 ( 2.440 3.066 2.168) 4.478 1.269 ( 0.728 1.496 -0.173) 1.672 1.304 ( -1.324 -0.767 0.734) 1.697 1.316 ( 0.292 0.320 1.491) 1.552 1.322 ( 0.509 0.016 1.100) 1.212 1.337 ( 0.277 0.320 0.722) 0.836 1.358 ( -0.075 -0.427 -0.000) 0.433 1.366 ( 0.478 -1.177 -0.752) 1.476 1.391 ( 0.565 1.437 0.702) 1.696 1.416 ( -0.692 -0.039 -0.483) 0.845 1.424 ( -0.497 -0.747 0.097) 0.902 1.429 ( -0.507 -0.360 -0.041) 0.623 1.473 ( 1.214 1.257 0.926) 1.978 1.492 ( 1.237 1.167 -0.605) 1.805 1.515 ( 0.360 -0.271 0.556) 0.716 1.533 ( 0.272 -1.047 -0.149) 1.092 1.556 ( 1.040 0.662 0.775) 1.456 1.576 ( 0.644 -0.302 0.853) 1.111 1.581 ( 0.521 -0.687 0.582) 1.040 1.590 ( -0.259 -0.340 -0.266) 0.503 1.627 ( 0.301 0.439 -0.174) 0.560 1.638 ( 1.111 -0.288 -0.336) 1.196 1.654 ( -0.003 -0.974 0.204) 0.995 1.672 ( 0.036 -1.942 -1.349) 2.364 1.710 ( -0.354 0.969 0.613) 1.200 1.733 ( -0.339 0.371 -0.869) 1.004 1.746 ( 0.694 -1.180 0.176) 1.380 1.760 ( 0.542 -1.294 -0.814) 1.622 1.788 ( -0.364 -0.584 -0.131) 0.700 1.795 ( -0.210 -0.387 0.026) 0.441 1.821 ( -0.919 0.206 0.224) 0.968 1.837 ( -1.115 -0.569 -0.124) 1.258 1.862 ( -0.166 1.620 0.699) 1.772 1.883 ( -0.833 2.044 -0.605) 2.288 1.905 ( -0.719 -1.456 1.432) 2.165 1.923 ( -0.925 -0.900 0.597) 1.422 1.957 ( 0.841 1.096 1.409) 1.973 1.975 ( 0.912 -0.332 -0.168) 0.984 1.999 ( 0.053 0.068 -1.536) 1.538 2.008 ( -0.032 0.504 -2.404) 2.456 2.037 ( 0.479 1.345 0.319) 1.463 2.050 ( -0.251 1.449 -0.810) 1.679 2.100 ( -0.060 -0.408 0.410) 0.581 2.105 ( -0.133 -0.632 0.275) 0.702 2.129 ( -0.000 -0.381 0.394) 0.548 2.137 ( -0.322 0.332 -0.277) 0.539 2.165 ( -0.776 -1.824 0.681) 2.096 2.173 ( -0.410 -1.628 -0.200) 1.690 2.227 ( 0.747 -0.122 0.088) 0.762 2.234 ( 0.719 -0.244 0.075) 0.763 2.249 ( 0.903 0.001 -0.127) 0.912 2.267 ( 0.109 -0.960 -0.941) 1.349 2.312 ( -1.290 1.567 1.155) 2.335 2.336 ( -0.773 0.569 -0.603) 1.133 2.359 ( -1.962 -0.339 0.705) 2.112 2.380 ( -1.539 -0.720 -0.926) 1.935 2.469 ( 0.529 1.998 0.495) 2.125 2.477 ( 0.281 1.494 -0.172) 1.530 2.499 ( -0.321 -0.507 0.377) 0.709 2.511 ( -0.883 -0.929 -0.400) 1.343 2.626 ( 0.855 4.066 1.227) 4.332 2.644 ( 0.499 3.177 -0.274) 3.228 2.688 ( -0.282 -0.433 1.012) 1.136 2.706 ( -0.536 -1.116 -0.028) 1.238 2.802 ( 0.075 -0.234 0.949) 0.980 2.814 ( -0.283 -1.590 1.429) 2.157 2.848 ( -0.328 -0.830 -2.047) 2.233 2.886 ( -1.652 -3.392 -3.631) 5.236 3.064 ( -0.396 0.495 3.122) 3.186 3.076 ( -0.925 -0.517 3.163) 3.336 3.125 ( -0.091 0.660 -2.014) 2.121 3.140 ( -0.774 -0.735 -2.340) 2.572 ======================= Grid point 52 (24/24) ======================= q-point: (-0.50 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.551 ( -1.294 0.797 -1.712) 2.289 0.551 ( 1.294 0.797 -1.712) 2.289 0.582 ( -1.277 -0.153 -2.490) 2.803 0.582 ( 1.277 -0.153 -2.490) 2.803 0.671 ( -2.568 0.285 0.475) 2.627 0.671 ( 2.568 0.285 0.475) 2.627 0.690 ( -1.266 0.565 0.124) 1.392 0.690 ( 1.266 0.565 0.124) 1.392 0.706 ( -0.710 0.754 -0.253) 1.066 0.706 ( 0.710 0.754 -0.253) 1.066 0.761 ( -1.322 -0.665 -1.023) 1.799 0.761 ( 1.322 -0.665 -1.023) 1.799 0.785 ( -1.327 -0.720 0.681) 1.656 0.785 ( 1.327 -0.720 0.681) 1.656 0.805 ( -1.612 -1.417 -1.287) 2.502 0.805 ( 1.612 -1.417 -1.287) 2.502 0.848 ( -0.814 0.270 0.992) 1.311 0.848 ( 0.814 0.270 0.992) 1.311 0.875 ( -0.695 0.573 -0.086) 0.904 0.875 ( 0.695 0.573 -0.086) 0.904 0.901 ( -1.073 -1.849 0.061) 2.139 0.901 ( 1.073 -1.849 0.061) 2.139 0.919 ( -0.747 -1.141 -1.458) 1.997 0.919 ( 0.747 -1.141 -1.458) 1.997 0.977 ( -0.781 0.813 1.297) 1.718 0.977 ( 0.781 0.813 1.297) 1.718 1.010 ( -0.424 -0.977 0.068) 1.068 1.010 ( 0.424 -0.977 0.068) 1.068 1.044 ( -0.756 -0.070 0.218) 0.790 1.044 ( 0.756 -0.070 0.218) 0.790 1.076 ( -1.010 -1.542 -1.274) 2.241 1.076 ( 1.010 -1.542 -1.274) 2.241 1.167 ( -0.800 0.369 0.867) 1.236 1.167 ( 0.800 0.369 0.867) 1.236 1.194 ( -0.350 1.284 -0.714) 1.510 1.194 ( 0.350 1.284 -0.714) 1.510 1.272 ( -1.610 1.060 0.663) 2.038 1.272 ( 1.610 1.060 0.663) 2.038 1.292 ( -1.765 -0.730 -0.240) 1.925 1.292 ( 1.765 -0.730 -0.240) 1.925 1.338 ( -0.408 0.624 2.290) 2.408 1.338 ( 0.408 0.624 2.290) 2.408 1.365 ( -0.669 -0.661 0.148) 0.952 1.365 ( 0.669 -0.661 0.148) 0.952 1.410 ( -0.436 0.487 0.184) 0.679 1.410 ( 0.436 0.487 0.184) 0.679 1.419 ( -0.564 -0.017 0.073) 0.569 1.419 ( 0.564 -0.017 0.073) 0.569 1.500 ( -1.039 1.927 0.579) 2.265 1.500 ( 1.039 1.927 0.579) 2.265 1.527 ( -0.730 0.178 -0.227) 0.784 1.527 ( 0.730 0.178 -0.227) 0.784 1.573 ( -0.736 -0.040 0.576) 0.936 1.573 ( 0.736 -0.040 0.576) 0.936 1.586 ( -0.199 -0.754 -0.001) 0.780 1.586 ( 0.199 -0.754 -0.001) 0.780 1.639 ( -0.703 0.745 -0.490) 1.135 1.639 ( 0.703 0.745 -0.490) 1.135 1.662 ( -0.728 -1.436 -0.365) 1.651 1.662 ( 0.728 -1.436 -0.365) 1.651 1.723 ( -1.060 1.109 0.006) 1.534 1.723 ( 1.060 1.109 0.006) 1.534 1.753 ( -0.457 -1.099 -0.385) 1.251 1.753 ( 0.457 -1.099 -0.385) 1.251 1.793 ( -1.062 0.179 0.154) 1.088 1.793 ( 1.062 0.179 0.154) 1.088 1.810 ( -1.196 -1.499 0.455) 1.971 1.810 ( 1.196 -1.499 0.455) 1.971 1.865 ( -0.583 1.660 0.157) 1.767 1.865 ( 0.583 1.660 0.157) 1.767 1.906 ( -0.606 -0.778 0.209) 1.008 1.906 ( 0.606 -0.778 0.209) 1.008 1.975 ( -0.880 1.138 0.182) 1.450 1.975 ( 0.880 1.138 0.182) 1.450 2.002 ( -0.561 -1.319 -1.287) 1.926 2.002 ( 0.561 -1.319 -1.287) 1.926 2.053 ( -0.306 3.344 -0.892) 3.475 2.053 ( 0.306 3.344 -0.892) 3.475 2.098 ( -0.506 -0.845 0.323) 1.036 2.098 ( 0.506 -0.845 0.323) 1.036 2.135 ( -0.350 -0.718 0.142) 0.811 2.135 ( 0.350 -0.718 0.142) 0.811 2.157 ( -0.692 -1.993 0.085) 2.111 2.157 ( 0.692 -1.993 0.085) 2.111 2.242 ( -0.333 0.158 0.483) 0.607 2.242 ( 0.333 0.158 0.483) 0.607 2.262 ( -0.347 -0.404 -0.343) 0.633 2.262 ( 0.347 -0.404 -0.343) 0.633 2.310 ( -1.324 1.334 0.182) 1.888 2.310 ( 1.324 1.334 0.182) 1.888 2.351 ( -1.039 -1.555 -0.353) 1.903 2.351 ( 1.039 -1.555 -0.353) 1.903 2.482 ( -0.567 1.198 0.823) 1.560 2.482 ( 0.567 1.198 0.823) 1.560 2.496 ( -0.511 0.108 -0.344) 0.625 2.496 ( 0.511 0.108 -0.344) 0.625 2.645 ( -0.718 3.386 0.594) 3.512 2.645 ( 0.718 3.386 0.594) 3.512 2.690 ( -0.735 -0.670 0.605) 1.163 2.690 ( 0.735 -0.670 0.605) 1.163 2.807 ( -0.393 -0.843 1.082) 1.427 2.807 ( 0.393 -0.843 1.082) 1.427 2.857 ( -1.205 -2.544 -3.139) 4.216 2.857 ( 1.205 -2.544 -3.139) 4.216 3.064 ( -0.332 0.126 3.162) 3.182 3.064 ( 0.332 0.126 3.162) 3.182 3.128 ( -0.416 0.014 -2.174) 2.213 3.128 ( 0.416 0.014 -2.174) 2.213 =================== 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 3/9720 10.0 5.217 4.566 3.536 0.000 0.000 0.000 3/9720 20.0 1.167 1.016 0.805 0.000 0.000 0.000 3/9720 30.0 0.615 0.541 0.431 0.000 0.000 0.000 3/9720 40.0 0.420 0.373 0.298 0.000 0.000 0.000 3/9720 50.0 0.321 0.288 0.230 0.000 0.000 0.000 3/9720 60.0 0.261 0.235 0.189 0.000 0.000 0.000 3/9720 70.0 0.220 0.200 0.160 0.000 0.000 0.000 3/9720 80.0 0.191 0.173 0.139 0.000 0.000 0.000 3/9720 90.0 0.169 0.153 0.123 0.000 0.000 0.000 3/9720 100.0 0.151 0.138 0.111 0.000 0.000 0.000 3/9720 110.0 0.137 0.125 0.100 0.000 0.000 0.000 3/9720 120.0 0.125 0.114 0.092 0.000 0.000 0.000 3/9720 130.0 0.115 0.105 0.085 0.000 0.000 0.000 3/9720 140.0 0.107 0.098 0.079 0.000 0.000 0.000 3/9720 150.0 0.100 0.091 0.073 0.000 0.000 0.000 3/9720 160.0 0.093 0.085 0.069 0.000 0.000 0.000 3/9720 170.0 0.088 0.080 0.065 0.000 0.000 0.000 3/9720 180.0 0.083 0.076 0.061 0.000 0.000 0.000 3/9720 190.0 0.078 0.072 0.058 0.000 0.000 0.000 3/9720 200.0 0.074 0.068 0.055 0.000 0.000 0.000 3/9720 210.0 0.071 0.065 0.052 0.000 0.000 0.000 3/9720 220.0 0.068 0.062 0.050 0.000 0.000 0.000 3/9720 230.0 0.065 0.059 0.048 0.000 0.000 0.000 3/9720 240.0 0.062 0.057 0.046 0.000 0.000 0.000 3/9720 250.0 0.059 0.055 0.044 0.000 0.000 0.000 3/9720 260.0 0.057 0.052 0.042 0.000 0.000 0.000 3/9720 270.0 0.055 0.050 0.041 0.000 0.000 0.000 3/9720 280.0 0.053 0.049 0.039 0.000 0.000 0.000 3/9720 290.0 0.051 0.047 0.038 0.000 0.000 0.000 3/9720 300.0 0.049 0.045 0.037 0.000 0.000 0.000 3/9720 310.0 0.048 0.044 0.035 0.000 0.000 0.000 3/9720 320.0 0.046 0.043 0.034 0.000 0.000 0.000 3/9720 330.0 0.045 0.041 0.033 0.000 0.000 0.000 3/9720 340.0 0.044 0.040 0.032 0.000 0.000 0.000 3/9720 350.0 0.042 0.039 0.031 0.000 0.000 0.000 3/9720 360.0 0.041 0.038 0.031 0.000 0.000 0.000 3/9720 370.0 0.040 0.037 0.030 0.000 0.000 0.000 3/9720 380.0 0.039 0.036 0.029 0.000 0.000 0.000 3/9720 390.0 0.038 0.035 0.028 0.000 0.000 0.000 3/9720 400.0 0.037 0.034 0.027 0.000 0.000 0.000 3/9720 410.0 0.036 0.033 0.027 0.000 0.000 0.000 3/9720 420.0 0.035 0.032 0.026 0.000 0.000 0.000 3/9720 430.0 0.034 0.032 0.026 0.000 0.000 0.000 3/9720 440.0 0.034 0.031 0.025 0.000 0.000 0.000 3/9720 450.0 0.033 0.030 0.024 0.000 0.000 0.000 3/9720 460.0 0.032 0.030 0.024 0.000 0.000 0.000 3/9720 470.0 0.032 0.029 0.023 0.000 0.000 0.000 3/9720 480.0 0.031 0.028 0.023 0.000 0.000 0.000 3/9720 490.0 0.030 0.028 0.022 0.000 0.000 0.000 3/9720 500.0 0.030 0.027 0.022 0.000 0.000 0.000 3/9720 510.0 0.029 0.027 0.022 0.000 0.000 0.000 3/9720 520.0 0.028 0.026 0.021 0.000 0.000 0.000 3/9720 530.0 0.028 0.026 0.021 0.000 0.000 0.000 3/9720 540.0 0.027 0.025 0.020 0.000 0.000 0.000 3/9720 550.0 0.027 0.025 0.020 0.000 0.000 0.000 3/9720 560.0 0.026 0.024 0.020 0.000 0.000 0.000 3/9720 570.0 0.026 0.024 0.019 0.000 0.000 0.000 3/9720 580.0 0.026 0.023 0.019 0.000 0.000 0.000 3/9720 590.0 0.025 0.023 0.019 0.000 0.000 0.000 3/9720 600.0 0.025 0.023 0.018 0.000 0.000 0.000 3/9720 610.0 0.024 0.022 0.018 0.000 0.000 0.000 3/9720 620.0 0.024 0.022 0.018 0.000 0.000 0.000 3/9720 630.0 0.024 0.022 0.017 0.000 0.000 0.000 3/9720 640.0 0.023 0.021 0.017 0.000 0.000 0.000 3/9720 650.0 0.023 0.021 0.017 0.000 0.000 0.000 3/9720 660.0 0.022 0.021 0.017 0.000 0.000 0.000 3/9720 670.0 0.022 0.020 0.016 0.000 0.000 0.000 3/9720 680.0 0.022 0.020 0.016 0.000 0.000 0.000 3/9720 690.0 0.021 0.020 0.016 0.000 0.000 0.000 3/9720 700.0 0.021 0.019 0.016 0.000 0.000 0.000 3/9720 710.0 0.021 0.019 0.015 0.000 0.000 0.000 3/9720 720.0 0.021 0.019 0.015 0.000 0.000 0.000 3/9720 730.0 0.020 0.019 0.015 0.000 0.000 0.000 3/9720 740.0 0.020 0.018 0.015 0.000 0.000 0.000 3/9720 750.0 0.020 0.018 0.015 0.000 0.000 0.000 3/9720 760.0 0.019 0.018 0.014 0.000 0.000 0.000 3/9720 770.0 0.019 0.018 0.014 0.000 0.000 0.000 3/9720 780.0 0.019 0.017 0.014 0.000 0.000 0.000 3/9720 790.0 0.019 0.017 0.014 0.000 0.000 0.000 3/9720 800.0 0.019 0.017 0.014 0.000 0.000 0.000 3/9720 810.0 0.018 0.017 0.014 0.000 0.000 0.000 3/9720 820.0 0.018 0.017 0.013 0.000 0.000 0.000 3/9720 830.0 0.018 0.016 0.013 0.000 0.000 0.000 3/9720 840.0 0.018 0.016 0.013 0.000 0.000 0.000 3/9720 850.0 0.017 0.016 0.013 0.000 0.000 0.000 3/9720 860.0 0.017 0.016 0.013 0.000 0.000 0.000 3/9720 870.0 0.017 0.016 0.013 0.000 0.000 0.000 3/9720 880.0 0.017 0.015 0.012 0.000 0.000 0.000 3/9720 890.0 0.017 0.015 0.012 0.000 0.000 0.000 3/9720 900.0 0.016 0.015 0.012 0.000 0.000 0.000 3/9720 910.0 0.016 0.015 0.012 0.000 0.000 0.000 3/9720 920.0 0.016 0.015 0.012 0.000 0.000 0.000 3/9720 930.0 0.016 0.015 0.012 0.000 0.000 0.000 3/9720 940.0 0.016 0.014 0.012 0.000 0.000 0.000 3/9720 950.0 0.016 0.014 0.012 0.000 0.000 0.000 3/9720 960.0 0.015 0.014 0.011 0.000 0.000 0.000 3/9720 970.0 0.015 0.014 0.011 0.000 0.000 0.000 3/9720 980.0 0.015 0.014 0.011 0.000 0.000 0.000 3/9720 990.0 0.015 0.014 0.011 0.000 0.000 0.000 3/9720 1000.0 0.015 0.014 0.011 0.000 0.000 0.000 3/9720 Thermal conductivity related properties were written into "kappa-m653.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:29:43]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|