----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 06:46:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.558136445185617 0.000000000000000 0.000000000000000 b 0.000000000000000 8.264757800000000 0.000000000000000 c -2.432594102992157 0.000000000000000 9.801614655240018 Atomic positions (fractional): *1 K 0.64816642412010 0.06360491333972 0.29644666103173 39.098 2 K 0.35183357587989 0.56360491333972 0.20355333896827 39.098 3 K 0.35183357587989 0.93639508666028 0.70355333896827 39.098 4 K 0.64816642412010 0.43639508666028 0.79644666103173 39.098 *5 K 0.95609792734922 0.43850530466310 0.29329338158452 39.098 6 K 0.04390207265078 0.93850530466310 0.20670661841548 39.098 7 K 0.04390207265078 0.56149469533690 0.70670661841548 39.098 8 K 0.95609792734922 0.06149469533690 0.79329338158452 39.098 *9 Ge 0.25657935112323 0.35439972273521 0.53435439347861 72.640 10 Ge 0.74342064887677 0.85439972273522 0.96564560652139 72.640 11 Ge 0.74342064887677 0.64560027726478 0.46564560652139 72.640 12 Ge 0.25657935112323 0.14560027726478 0.03435439347861 72.640 *13 Te 0.43399631128527 0.25432241320441 0.46143050969470 127.600 14 Te 0.56600368871473 0.75432241320441 0.03856949030530 127.600 15 Te 0.56600368871473 0.74567758679559 0.53856949030530 127.600 16 Te 0.43399631128527 0.24567758679559 0.96143050969470 127.600 *17 Te 0.89072893885701 0.64324601968843 0.97057030914633 127.600 18 Te 0.10927106114299 0.14324601968843 0.52942969085367 127.600 19 Te 0.10927106114299 0.35675398031157 0.02942969085367 127.600 20 Te 0.89072893885701 0.85675398031157 0.47057030914633 127.600 *21 Te 0.20772249771663 0.64806830050329 0.46135000860888 127.600 22 Te 0.79227750228337 0.14806830050329 0.03864999139112 127.600 23 Te 0.79227750228337 0.35193169949671 0.53864999139112 127.600 24 Te 0.20772249771663 0.85193169949671 0.96135000860888 127.600 *25 Te 0.34523355893848 0.48342892774352 0.77271038686174 127.600 26 Te 0.65476644106152 0.98342892774352 0.72728961313826 127.600 27 Te 0.65476644106152 0.51657107225648 0.22728961313826 127.600 28 Te 0.34523355893848 0.01657107225648 0.27271038686174 127.600 -------------------------------- unit cell --------------------------------- Lattice vectors: a 12.558136445185617 0.000000000000000 0.000000000000000 b 0.000000000000000 8.264757800000000 0.000000000000000 c -2.432594102992157 0.000000000000000 9.801614655240018 Atomic positions (fractional): *1 K 0.64816642412010 0.06360491333972 0.29644666103173 39.098 > 1 2 K 0.35183357587989 0.56360491333972 0.20355333896827 39.098 > 2 3 K 0.35183357587989 0.93639508666028 0.70355333896827 39.098 > 3 4 K 0.64816642412010 0.43639508666028 0.79644666103173 39.098 > 4 *5 K 0.95609792734922 0.43850530466310 0.29329338158452 39.098 > 5 6 K 0.04390207265078 0.93850530466310 0.20670661841548 39.098 > 6 7 K 0.04390207265078 0.56149469533690 0.70670661841548 39.098 > 7 8 K 0.95609792734922 0.06149469533690 0.79329338158452 39.098 > 8 *9 Ge 0.25657935112323 0.35439972273521 0.53435439347861 72.640 > 9 10 Ge 0.74342064887677 0.85439972273522 0.96564560652139 72.640 > 10 11 Ge 0.74342064887677 0.64560027726478 0.46564560652139 72.640 > 11 12 Ge 0.25657935112323 0.14560027726478 0.03435439347861 72.640 > 12 *13 Te 0.43399631128527 0.25432241320441 0.46143050969470 127.600 > 13 14 Te 0.56600368871473 0.75432241320441 0.03856949030530 127.600 > 14 15 Te 0.56600368871473 0.74567758679559 0.53856949030530 127.600 > 15 16 Te 0.43399631128527 0.24567758679559 0.96143050969470 127.600 > 16 *17 Te 0.89072893885701 0.64324601968843 0.97057030914633 127.600 > 17 18 Te 0.10927106114299 0.14324601968843 0.52942969085367 127.600 > 18 19 Te 0.10927106114299 0.35675398031157 0.02942969085367 127.600 > 19 20 Te 0.89072893885701 0.85675398031157 0.47057030914633 127.600 > 20 *21 Te 0.20772249771663 0.64806830050329 0.46135000860888 127.600 > 21 22 Te 0.79227750228337 0.14806830050329 0.03864999139112 127.600 > 22 23 Te 0.79227750228337 0.35193169949671 0.53864999139112 127.600 > 23 24 Te 0.20772249771663 0.85193169949671 0.96135000860888 127.600 > 24 *25 Te 0.34523355893848 0.48342892774352 0.77271038686174 127.600 > 25 26 Te 0.65476644106152 0.98342892774352 0.72728961313826 127.600 > 26 27 Te 0.65476644106152 0.51657107225648 0.22728961313826 127.600 > 27 28 Te 0.34523355893848 0.01657107225648 0.27271038686174 127.600 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.558136445185617 0.000000000000000 0.000000000000000 b 0.000000000000000 16.529515600000000 0.000000000000000 c -4.865188205984314 0.000000000000000 19.603229310480035 Atomic positions (fractional): *1 K 0.64816642412010 0.03180245666986 0.14822333051587 39.098 > 1 2 K 0.64816642412010 0.53180245666986 0.14822333051587 39.098 > 1 3 K 0.64816642412010 0.03180245666986 0.64822333051587 39.098 > 1 4 K 0.64816642412010 0.53180245666986 0.64822333051587 39.098 > 1 5 K 0.35183357587989 0.28180245666986 0.10177666948413 39.098 > 2 6 K 0.35183357587989 0.78180245666986 0.10177666948413 39.098 > 2 7 K 0.35183357587989 0.28180245666986 0.60177666948413 39.098 > 2 8 K 0.35183357587989 0.78180245666986 0.60177666948413 39.098 > 2 9 K 0.35183357587989 0.46819754333014 0.35177666948413 39.098 > 3 10 K 0.35183357587989 0.96819754333014 0.35177666948413 39.098 > 3 11 K 0.35183357587989 0.46819754333014 0.85177666948413 39.098 > 3 12 K 0.35183357587989 0.96819754333014 0.85177666948413 39.098 > 3 13 K 0.64816642412010 0.21819754333014 0.39822333051587 39.098 > 4 14 K 0.64816642412010 0.71819754333014 0.39822333051587 39.098 > 4 15 K 0.64816642412010 0.21819754333014 0.89822333051587 39.098 > 4 16 K 0.64816642412010 0.71819754333014 0.89822333051587 39.098 > 4 *17 K 0.95609792734922 0.21925265233155 0.14664669079226 39.098 > 5 18 K 0.95609792734922 0.71925265233155 0.14664669079226 39.098 > 5 19 K 0.95609792734922 0.21925265233155 0.64664669079226 39.098 > 5 20 K 0.95609792734922 0.71925265233155 0.64664669079226 39.098 > 5 21 K 0.04390207265078 0.46925265233155 0.10335330920774 39.098 > 6 22 K 0.04390207265078 0.96925265233155 0.10335330920774 39.098 > 6 23 K 0.04390207265078 0.46925265233155 0.60335330920774 39.098 > 6 24 K 0.04390207265078 0.96925265233155 0.60335330920774 39.098 > 6 25 K 0.04390207265078 0.28074734766845 0.35335330920774 39.098 > 7 26 K 0.04390207265078 0.78074734766845 0.35335330920774 39.098 > 7 27 K 0.04390207265078 0.28074734766845 0.85335330920774 39.098 > 7 28 K 0.04390207265078 0.78074734766845 0.85335330920774 39.098 > 7 29 K 0.95609792734922 0.03074734766845 0.39664669079226 39.098 > 8 30 K 0.95609792734922 0.53074734766845 0.39664669079226 39.098 > 8 31 K 0.95609792734922 0.03074734766845 0.89664669079226 39.098 > 8 32 K 0.95609792734922 0.53074734766845 0.89664669079226 39.098 > 8 *33 Ge 0.25657935112323 0.17719986136761 0.26717719673930 72.640 > 9 34 Ge 0.25657935112323 0.67719986136761 0.26717719673930 72.640 > 9 35 Ge 0.25657935112323 0.17719986136761 0.76717719673930 72.640 > 9 36 Ge 0.25657935112323 0.67719986136761 0.76717719673930 72.640 > 9 37 Ge 0.74342064887677 0.42719986136761 0.48282280326070 72.640 > 10 38 Ge 0.74342064887677 0.92719986136761 0.48282280326070 72.640 > 10 39 Ge 0.74342064887677 0.42719986136761 0.98282280326070 72.640 > 10 40 Ge 0.74342064887677 0.92719986136761 0.98282280326070 72.640 > 10 41 Ge 0.74342064887677 0.32280013863239 0.23282280326070 72.640 > 11 42 Ge 0.74342064887677 0.82280013863239 0.23282280326070 72.640 > 11 43 Ge 0.74342064887677 0.32280013863239 0.73282280326070 72.640 > 11 44 Ge 0.74342064887677 0.82280013863239 0.73282280326070 72.640 > 11 45 Ge 0.25657935112323 0.07280013863239 0.01717719673930 72.640 > 12 46 Ge 0.25657935112323 0.57280013863239 0.01717719673930 72.640 > 12 47 Ge 0.25657935112323 0.07280013863239 0.51717719673930 72.640 > 12 48 Ge 0.25657935112323 0.57280013863239 0.51717719673930 72.640 > 12 *49 Te 0.43399631128527 0.12716120660221 0.23071525484735 127.600 > 13 50 Te 0.43399631128527 0.62716120660221 0.23071525484735 127.600 > 13 51 Te 0.43399631128527 0.12716120660221 0.73071525484735 127.600 > 13 52 Te 0.43399631128527 0.62716120660221 0.73071525484735 127.600 > 13 53 Te 0.56600368871473 0.37716120660221 0.01928474515265 127.600 > 14 54 Te 0.56600368871473 0.87716120660221 0.01928474515265 127.600 > 14 55 Te 0.56600368871473 0.37716120660221 0.51928474515265 127.600 > 14 56 Te 0.56600368871473 0.87716120660221 0.51928474515265 127.600 > 14 57 Te 0.56600368871473 0.37283879339779 0.26928474515265 127.600 > 15 58 Te 0.56600368871473 0.87283879339779 0.26928474515265 127.600 > 15 59 Te 0.56600368871473 0.37283879339779 0.76928474515265 127.600 > 15 60 Te 0.56600368871473 0.87283879339779 0.76928474515265 127.600 > 15 61 Te 0.43399631128527 0.12283879339779 0.48071525484735 127.600 > 16 62 Te 0.43399631128527 0.62283879339779 0.48071525484735 127.600 > 16 63 Te 0.43399631128527 0.12283879339779 0.98071525484735 127.600 > 16 64 Te 0.43399631128527 0.62283879339779 0.98071525484735 127.600 > 16 *65 Te 0.89072893885701 0.32162300984421 0.48528515457316 127.600 > 17 66 Te 0.89072893885701 0.82162300984421 0.48528515457316 127.600 > 17 67 Te 0.89072893885701 0.32162300984421 0.98528515457316 127.600 > 17 68 Te 0.89072893885701 0.82162300984421 0.98528515457316 127.600 > 17 69 Te 0.10927106114299 0.07162300984422 0.26471484542684 127.600 > 18 70 Te 0.10927106114299 0.57162300984421 0.26471484542684 127.600 > 18 71 Te 0.10927106114299 0.07162300984422 0.76471484542684 127.600 > 18 72 Te 0.10927106114299 0.57162300984421 0.76471484542684 127.600 > 18 73 Te 0.10927106114299 0.17837699015579 0.01471484542684 127.600 > 19 74 Te 0.10927106114299 0.67837699015579 0.01471484542684 127.600 > 19 75 Te 0.10927106114299 0.17837699015579 0.51471484542684 127.600 > 19 76 Te 0.10927106114299 0.67837699015579 0.51471484542684 127.600 > 19 77 Te 0.89072893885701 0.42837699015579 0.23528515457316 127.600 > 20 78 Te 0.89072893885701 0.92837699015579 0.23528515457316 127.600 > 20 79 Te 0.89072893885701 0.42837699015579 0.73528515457316 127.600 > 20 80 Te 0.89072893885701 0.92837699015579 0.73528515457316 127.600 > 20 *81 Te 0.20772249771663 0.32403415025164 0.23067500430444 127.600 > 21 82 Te 0.20772249771663 0.82403415025164 0.23067500430444 127.600 > 21 83 Te 0.20772249771663 0.32403415025164 0.73067500430444 127.600 > 21 84 Te 0.20772249771663 0.82403415025164 0.73067500430444 127.600 > 21 85 Te 0.79227750228337 0.07403415025164 0.01932499569556 127.600 > 22 86 Te 0.79227750228337 0.57403415025164 0.01932499569556 127.600 > 22 87 Te 0.79227750228337 0.07403415025164 0.51932499569556 127.600 > 22 88 Te 0.79227750228337 0.57403415025164 0.51932499569556 127.600 > 22 89 Te 0.79227750228337 0.17596584974835 0.26932499569556 127.600 > 23 90 Te 0.79227750228337 0.67596584974835 0.26932499569556 127.600 > 23 91 Te 0.79227750228337 0.17596584974835 0.76932499569556 127.600 > 23 92 Te 0.79227750228337 0.67596584974835 0.76932499569556 127.600 > 23 93 Te 0.20772249771663 0.42596584974836 0.48067500430444 127.600 > 24 94 Te 0.20772249771663 0.92596584974836 0.48067500430444 127.600 > 24 95 Te 0.20772249771663 0.42596584974836 0.98067500430444 127.600 > 24 96 Te 0.20772249771663 0.92596584974836 0.98067500430444 127.600 > 24 *97 Te 0.34523355893848 0.24171446387176 0.38635519343087 127.600 > 25 98 Te 0.34523355893848 0.74171446387176 0.38635519343087 127.600 > 25 99 Te 0.34523355893848 0.24171446387176 0.88635519343087 127.600 > 25 100 Te 0.34523355893848 0.74171446387176 0.88635519343087 127.600 > 25 101 Te 0.65476644106152 0.49171446387176 0.36364480656913 127.600 > 26 102 Te 0.65476644106152 0.99171446387176 0.36364480656913 127.600 > 26 103 Te 0.65476644106152 0.49171446387176 0.86364480656913 127.600 > 26 104 Te 0.65476644106152 0.99171446387176 0.86364480656913 127.600 > 26 105 Te 0.65476644106152 0.25828553612824 0.11364480656913 127.600 > 27 106 Te 0.65476644106152 0.75828553612824 0.11364480656913 127.600 > 27 107 Te 0.65476644106152 0.25828553612824 0.61364480656913 127.600 > 27 108 Te 0.65476644106152 0.75828553612824 0.61364480656913 127.600 > 27 109 Te 0.34523355893848 0.00828553612824 0.13635519343087 127.600 > 28 110 Te 0.34523355893848 0.50828553612824 0.13635519343087 127.600 > 28 111 Te 0.34523355893848 0.00828553612824 0.63635519343087 127.600 > 28 112 Te 0.34523355893848 0.50828553612824 0.63635519343087 127.600 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.0127652 0.0000000 0.2043448 0.0000000 8.8770632 0.0000000 0.2043376 0.0000000 8.3723331 -------------------------- Born effective charges -------------------------- 1 K 1.2327170 -0.1941212 -0.0833191 -0.2174511 1.4837988 0.1493879 -0.2057134 -0.2148438 1.3197034 2 K 1.2327170 0.1941212 -0.0833191 0.2174511 1.4837988 -0.1493879 -0.2057134 0.2148438 1.3197034 3 K 1.2327170 -0.1941212 -0.0833191 -0.2174511 1.4837988 0.1493879 -0.2057134 -0.2148438 1.3197034 4 K 1.2327170 0.1941212 -0.0833191 0.2174511 1.4837988 -0.1493879 -0.2057134 0.2148438 1.3197034 5 K 1.4343199 -0.0998782 0.0387554 -0.2874408 1.1543098 0.1791915 0.2945595 0.2694264 1.3384452 6 K 1.4343199 0.0998782 0.0387554 0.2874408 1.1543098 -0.1791915 0.2945595 -0.2694264 1.3384452 7 K 1.4343199 -0.0998782 0.0387554 -0.2874408 1.1543098 0.1791915 0.2945595 0.2694264 1.3384452 8 K 1.4343199 0.0998782 0.0387554 0.2874408 1.1543098 -0.1791915 0.2945595 -0.2694264 1.3384452 9 Ge 2.1148143 0.5508179 -0.3186601 0.1728072 2.3405105 0.0220487 -0.6144672 1.2315245 1.9791078 10 Ge 2.1148143 -0.5508179 -0.3186601 -0.1728072 2.3405105 -0.0220487 -0.6144672 -1.2315245 1.9791078 11 Ge 2.1148143 0.5508179 -0.3186601 0.1728072 2.3405105 0.0220487 -0.6144672 1.2315245 1.9791078 12 Ge 2.1148143 -0.5508179 -0.3186601 -0.1728072 2.3405105 -0.0220487 -0.6144672 -1.2315245 1.9791078 13 Te -1.4438319 0.1362339 -0.0896184 0.3351975 -1.0832536 -0.2527221 -0.0202843 -0.8204257 -1.3313089 14 Te -1.4438319 -0.1362339 -0.0896184 -0.3351975 -1.0832536 0.2527221 -0.0202843 0.8204257 -1.3313089 15 Te -1.4438319 0.1362339 -0.0896184 0.3351975 -1.0832536 -0.2527221 -0.0202843 -0.8204257 -1.3313089 16 Te -1.4438319 -0.1362339 -0.0896184 -0.3351975 -1.0832536 0.2527221 -0.0202843 0.8204257 -1.3313089 17 Te -1.5618465 0.3971927 0.1919661 0.3404972 -1.6759839 -0.0526575 0.1035601 0.0685924 -1.3381483 18 Te -1.5618465 -0.3971927 0.1919661 -0.3404972 -1.6759839 0.0526575 0.1035601 -0.0685924 -1.3381483 19 Te -1.5618465 0.3971927 0.1919661 0.3404972 -1.6759839 -0.0526575 0.1035601 0.0685924 -1.3381483 20 Te -1.5618465 -0.3971927 0.1919661 -0.3404972 -1.6759839 0.0526575 0.1035601 -0.0685924 -1.3381483 21 Te -1.2917691 -0.2374438 -0.1675202 -0.0017350 -1.9454403 0.9042169 -0.4674409 0.5592486 -2.4636598 22 Te -1.2917691 0.2374438 -0.1675202 0.0017350 -1.9454403 -0.9042169 -0.4674409 -0.5592486 -2.4636598 23 Te -1.2917691 -0.2374438 -0.1675202 -0.0017350 -1.9454403 0.9042169 -0.4674409 0.5592486 -2.4636598 24 Te -1.2917691 0.2374438 -0.1675202 0.0017350 -1.9454403 -0.9042169 -0.4674409 -0.5592486 -2.4636598 25 Te -0.4844037 -0.3694126 0.4283963 -0.4486891 -0.2739413 -0.9179996 0.9097862 -1.6381856 0.4958606 26 Te -0.4844037 0.3694126 0.4283963 0.4486891 -0.2739413 0.9179996 0.9097862 1.6381856 0.4958606 27 Te -0.4844037 -0.3694126 0.4283963 -0.4486891 -0.2739413 -0.9179996 0.9097862 -1.6381856 0.4958606 28 Te -0.4844037 0.3694126 0.4283963 0.4486891 -0.2739413 0.9179996 0.9097862 1.6381856 0.4958606 ---------------------------------------------------------------------------- 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: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3612 Number of blocks in projector: 3612 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: 784 Use submatrix version of eigh solver. (1) Block: 500 / 784 (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: 784 / 784 (1) 272 eigenvectors found. (1) Complementary block size: 26 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 784 Use submatrix version of eigh solver. (1) Block: 500 / 784 (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: 784 / 784 (1) 272 eigenvectors found. (1) Complementary block size: 26 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 784 Use submatrix version of eigh solver. (1) Block: 500 / 784 (2) Block: 250 / 500 (2) 237 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 487 eigenvectors found. (1) Block: 784 / 784 (1) 275 eigenvectors found. (1) Complementary block size: 22 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 420 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 420 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 420 Use standard eigh solver. Tree of FC basis block matrices: - (3612, 3550), data: False |-- (420, 413), data: True |-- (420, 413), data: True |-- (420, 413), data: True |-- (784, 771), data: False |-- (784, 9), data: (784, 22) @ (22, 9) |-- (284, 275), data: True |-- (500, 487), data: False |-- (500, 11), data: (500, 24) @ (24, 11) |-- (250, 239), data: True |-- (250, 237), data: True |-- (784, 770), data: False |-- (784, 12), data: (784, 26) @ (26, 12) |-- (284, 272), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (784, 770), data: False |-- (784, 12), data: (784, 26) @ (26, 12) |-- (284, 272), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 880 - Time: 1.176 Solver_block: 200 / 880 - Time: 0.932 Solver_block: 300 / 880 - Time: 0.983 Solver_block: 400 / 880 - Time: 1.693 Solver_block: 500 / 880 - Time: 2.351 Solver_block: 600 / 880 - Time: 2.701 Solver_block: 700 / 880 - Time: 4.072 Solver_block: 800 / 880 - Time: 3.976 Solver_block: 880 / 880 - Time: 1.757 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 20.512 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3612 Number of blocks in projector: 3612 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: 784 Use submatrix version of eigh solver. (1) Block: 500 / 784 (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: 784 / 784 (1) 272 eigenvectors found. (1) Complementary block size: 26 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 784 Use submatrix version of eigh solver. (1) Block: 500 / 784 (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: 784 / 784 (1) 272 eigenvectors found. (1) Complementary block size: 26 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 784 Use submatrix version of eigh solver. (1) Block: 500 / 784 (2) Block: 250 / 500 (2) 237 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 487 eigenvectors found. (1) Block: 784 / 784 (1) 275 eigenvectors found. (1) Complementary block size: 22 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 420 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 420 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 420 Use standard eigh solver. Tree of FC basis block matrices: - (3612, 3550), data: False |-- (420, 413), data: True |-- (420, 413), data: True |-- (420, 413), data: True |-- (784, 771), data: False |-- (784, 9), data: (784, 22) @ (22, 9) |-- (284, 275), data: True |-- (500, 487), data: False |-- (500, 11), data: (500, 24) @ (24, 11) |-- (250, 239), data: True |-- (250, 237), data: True |-- (784, 770), data: False |-- (784, 12), data: (784, 26) @ (26, 12) |-- (284, 272), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (784, 770), data: False |-- (784, 12), data: (784, 26) @ (26, 12) |-- (284, 272), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) 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 06:48:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:48:25]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.558136445185617 0.000000000000000 0.000000000000000 b 0.000000000000000 8.264757800000000 0.000000000000000 c -2.432594102992157 0.000000000000000 9.801614655240018 Atomic positions (fractional): 1 K 0.64816642412010 0.06360491333972 0.29644666103173 39.098 2 K 0.35183357587989 0.56360491333972 0.20355333896827 39.098 3 K 0.35183357587989 0.93639508666028 0.70355333896827 39.098 4 K 0.64816642412010 0.43639508666028 0.79644666103173 39.098 5 K 0.95609792734922 0.43850530466310 0.29329338158452 39.098 6 K 0.04390207265078 0.93850530466310 0.20670661841548 39.098 7 K 0.04390207265078 0.56149469533690 0.70670661841548 39.098 8 K 0.95609792734922 0.06149469533690 0.79329338158452 39.098 9 Ge 0.25657935112323 0.35439972273521 0.53435439347861 72.640 10 Ge 0.74342064887677 0.85439972273522 0.96564560652139 72.640 11 Ge 0.74342064887677 0.64560027726478 0.46564560652139 72.640 12 Ge 0.25657935112323 0.14560027726478 0.03435439347861 72.640 13 Te 0.43399631128527 0.25432241320441 0.46143050969470 127.600 14 Te 0.56600368871473 0.75432241320441 0.03856949030530 127.600 15 Te 0.56600368871473 0.74567758679559 0.53856949030530 127.600 16 Te 0.43399631128527 0.24567758679559 0.96143050969470 127.600 17 Te 0.89072893885701 0.64324601968843 0.97057030914633 127.600 18 Te 0.10927106114299 0.14324601968843 0.52942969085367 127.600 19 Te 0.10927106114299 0.35675398031157 0.02942969085367 127.600 20 Te 0.89072893885701 0.85675398031157 0.47057030914633 127.600 21 Te 0.20772249771663 0.64806830050329 0.46135000860888 127.600 22 Te 0.79227750228337 0.14806830050329 0.03864999139112 127.600 23 Te 0.79227750228337 0.35193169949671 0.53864999139112 127.600 24 Te 0.20772249771663 0.85193169949671 0.96135000860888 127.600 25 Te 0.34523355893848 0.48342892774352 0.77271038686174 127.600 26 Te 0.65476644106152 0.98342892774352 0.72728961313826 127.600 27 Te 0.65476644106152 0.51657107225648 0.22728961313826 127.600 28 Te 0.34523355893848 0.01657107225648 0.27271038686174 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.558136445185617 0.000000000000000 0.000000000000000 b 0.000000000000000 16.529515600000000 0.000000000000000 c -4.865188205984314 0.000000000000000 19.603229310480035 Atomic positions (fractional): 1 K 0.64816642412010 0.03180245666986 0.14822333051587 39.098 > 1 2 K 0.64816642412010 0.53180245666986 0.14822333051587 39.098 > 1 3 K 0.64816642412010 0.03180245666986 0.64822333051587 39.098 > 1 4 K 0.64816642412010 0.53180245666986 0.64822333051587 39.098 > 1 5 K 0.35183357587989 0.28180245666986 0.10177666948413 39.098 > 5 6 K 0.35183357587989 0.78180245666986 0.10177666948413 39.098 > 5 7 K 0.35183357587989 0.28180245666986 0.60177666948413 39.098 > 5 8 K 0.35183357587989 0.78180245666986 0.60177666948413 39.098 > 5 9 K 0.35183357587989 0.46819754333014 0.35177666948413 39.098 > 9 10 K 0.35183357587989 0.96819754333014 0.35177666948413 39.098 > 9 11 K 0.35183357587989 0.46819754333014 0.85177666948413 39.098 > 9 12 K 0.35183357587989 0.96819754333014 0.85177666948413 39.098 > 9 13 K 0.64816642412010 0.21819754333014 0.39822333051587 39.098 > 13 14 K 0.64816642412010 0.71819754333014 0.39822333051587 39.098 > 13 15 K 0.64816642412010 0.21819754333014 0.89822333051587 39.098 > 13 16 K 0.64816642412010 0.71819754333014 0.89822333051587 39.098 > 13 17 K 0.95609792734922 0.21925265233155 0.14664669079226 39.098 > 17 18 K 0.95609792734922 0.71925265233155 0.14664669079226 39.098 > 17 19 K 0.95609792734922 0.21925265233155 0.64664669079226 39.098 > 17 20 K 0.95609792734922 0.71925265233155 0.64664669079226 39.098 > 17 21 K 0.04390207265078 0.46925265233155 0.10335330920774 39.098 > 21 22 K 0.04390207265078 0.96925265233155 0.10335330920774 39.098 > 21 23 K 0.04390207265078 0.46925265233155 0.60335330920774 39.098 > 21 24 K 0.04390207265078 0.96925265233155 0.60335330920774 39.098 > 21 25 K 0.04390207265078 0.28074734766845 0.35335330920774 39.098 > 25 26 K 0.04390207265078 0.78074734766845 0.35335330920774 39.098 > 25 27 K 0.04390207265078 0.28074734766845 0.85335330920774 39.098 > 25 28 K 0.04390207265078 0.78074734766845 0.85335330920774 39.098 > 25 29 K 0.95609792734922 0.03074734766845 0.39664669079226 39.098 > 29 30 K 0.95609792734922 0.53074734766845 0.39664669079226 39.098 > 29 31 K 0.95609792734922 0.03074734766845 0.89664669079226 39.098 > 29 32 K 0.95609792734922 0.53074734766845 0.89664669079226 39.098 > 29 33 Ge 0.25657935112323 0.17719986136761 0.26717719673930 72.640 > 33 34 Ge 0.25657935112323 0.67719986136761 0.26717719673930 72.640 > 33 35 Ge 0.25657935112323 0.17719986136761 0.76717719673930 72.640 > 33 36 Ge 0.25657935112323 0.67719986136761 0.76717719673930 72.640 > 33 37 Ge 0.74342064887677 0.42719986136761 0.48282280326070 72.640 > 37 38 Ge 0.74342064887677 0.92719986136761 0.48282280326070 72.640 > 37 39 Ge 0.74342064887677 0.42719986136761 0.98282280326070 72.640 > 37 40 Ge 0.74342064887677 0.92719986136761 0.98282280326070 72.640 > 37 41 Ge 0.74342064887677 0.32280013863239 0.23282280326070 72.640 > 41 42 Ge 0.74342064887677 0.82280013863239 0.23282280326070 72.640 > 41 43 Ge 0.74342064887677 0.32280013863239 0.73282280326070 72.640 > 41 44 Ge 0.74342064887677 0.82280013863239 0.73282280326070 72.640 > 41 45 Ge 0.25657935112323 0.07280013863239 0.01717719673930 72.640 > 45 46 Ge 0.25657935112323 0.57280013863239 0.01717719673930 72.640 > 45 47 Ge 0.25657935112323 0.07280013863239 0.51717719673930 72.640 > 45 48 Ge 0.25657935112323 0.57280013863239 0.51717719673930 72.640 > 45 49 Te 0.43399631128527 0.12716120660221 0.23071525484735 127.600 > 49 50 Te 0.43399631128527 0.62716120660221 0.23071525484735 127.600 > 49 51 Te 0.43399631128527 0.12716120660221 0.73071525484735 127.600 > 49 52 Te 0.43399631128527 0.62716120660221 0.73071525484735 127.600 > 49 53 Te 0.56600368871473 0.37716120660221 0.01928474515265 127.600 > 53 54 Te 0.56600368871473 0.87716120660221 0.01928474515265 127.600 > 53 55 Te 0.56600368871473 0.37716120660221 0.51928474515265 127.600 > 53 56 Te 0.56600368871473 0.87716120660221 0.51928474515265 127.600 > 53 57 Te 0.56600368871473 0.37283879339779 0.26928474515265 127.600 > 57 58 Te 0.56600368871473 0.87283879339779 0.26928474515265 127.600 > 57 59 Te 0.56600368871473 0.37283879339779 0.76928474515265 127.600 > 57 60 Te 0.56600368871473 0.87283879339779 0.76928474515265 127.600 > 57 61 Te 0.43399631128527 0.12283879339779 0.48071525484735 127.600 > 61 62 Te 0.43399631128527 0.62283879339779 0.48071525484735 127.600 > 61 63 Te 0.43399631128527 0.12283879339779 0.98071525484735 127.600 > 61 64 Te 0.43399631128527 0.62283879339779 0.98071525484735 127.600 > 61 65 Te 0.89072893885701 0.32162300984421 0.48528515457316 127.600 > 65 66 Te 0.89072893885701 0.82162300984421 0.48528515457316 127.600 > 65 67 Te 0.89072893885701 0.32162300984421 0.98528515457316 127.600 > 65 68 Te 0.89072893885701 0.82162300984421 0.98528515457316 127.600 > 65 69 Te 0.10927106114299 0.07162300984422 0.26471484542684 127.600 > 69 70 Te 0.10927106114299 0.57162300984421 0.26471484542684 127.600 > 69 71 Te 0.10927106114299 0.07162300984422 0.76471484542684 127.600 > 69 72 Te 0.10927106114299 0.57162300984421 0.76471484542684 127.600 > 69 73 Te 0.10927106114299 0.17837699015579 0.01471484542684 127.600 > 73 74 Te 0.10927106114299 0.67837699015579 0.01471484542684 127.600 > 73 75 Te 0.10927106114299 0.17837699015579 0.51471484542684 127.600 > 73 76 Te 0.10927106114299 0.67837699015579 0.51471484542684 127.600 > 73 77 Te 0.89072893885701 0.42837699015579 0.23528515457316 127.600 > 77 78 Te 0.89072893885701 0.92837699015579 0.23528515457316 127.600 > 77 79 Te 0.89072893885701 0.42837699015579 0.73528515457316 127.600 > 77 80 Te 0.89072893885701 0.92837699015579 0.73528515457316 127.600 > 77 81 Te 0.20772249771663 0.32403415025164 0.23067500430444 127.600 > 81 82 Te 0.20772249771663 0.82403415025164 0.23067500430444 127.600 > 81 83 Te 0.20772249771663 0.32403415025164 0.73067500430444 127.600 > 81 84 Te 0.20772249771663 0.82403415025164 0.73067500430444 127.600 > 81 85 Te 0.79227750228337 0.07403415025164 0.01932499569556 127.600 > 85 86 Te 0.79227750228337 0.57403415025164 0.01932499569556 127.600 > 85 87 Te 0.79227750228337 0.07403415025164 0.51932499569556 127.600 > 85 88 Te 0.79227750228337 0.57403415025164 0.51932499569556 127.600 > 85 89 Te 0.79227750228337 0.17596584974835 0.26932499569556 127.600 > 89 90 Te 0.79227750228337 0.67596584974835 0.26932499569556 127.600 > 89 91 Te 0.79227750228337 0.17596584974835 0.76932499569556 127.600 > 89 92 Te 0.79227750228337 0.67596584974835 0.76932499569556 127.600 > 89 93 Te 0.20772249771663 0.42596584974836 0.48067500430444 127.600 > 93 94 Te 0.20772249771663 0.92596584974836 0.48067500430444 127.600 > 93 95 Te 0.20772249771663 0.42596584974836 0.98067500430444 127.600 > 93 96 Te 0.20772249771663 0.92596584974836 0.98067500430444 127.600 > 93 97 Te 0.34523355893848 0.24171446387176 0.38635519343087 127.600 > 97 98 Te 0.34523355893848 0.74171446387176 0.38635519343087 127.600 > 97 99 Te 0.34523355893848 0.24171446387176 0.88635519343087 127.600 > 97 100 Te 0.34523355893848 0.74171446387176 0.88635519343087 127.600 > 97 101 Te 0.65476644106152 0.49171446387176 0.36364480656913 127.600 > 101 102 Te 0.65476644106152 0.99171446387176 0.36364480656913 127.600 > 101 103 Te 0.65476644106152 0.49171446387176 0.86364480656913 127.600 > 101 104 Te 0.65476644106152 0.99171446387176 0.86364480656913 127.600 > 101 105 Te 0.65476644106152 0.25828553612824 0.11364480656913 127.600 > 105 106 Te 0.65476644106152 0.75828553612824 0.11364480656913 127.600 > 105 107 Te 0.65476644106152 0.25828553612824 0.61364480656913 127.600 > 105 108 Te 0.65476644106152 0.75828553612824 0.61364480656913 127.600 > 105 109 Te 0.34523355893848 0.00828553612824 0.13635519343087 127.600 > 109 110 Te 0.34523355893848 0.50828553612824 0.13635519343087 127.600 > 109 111 Te 0.34523355893848 0.00828553612824 0.63635519343087 127.600 > 109 112 Te 0.34523355893848 0.50828553612824 0.63635519343087 127.600 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.0127652 0.0000000 0.2043448 0.0000000 8.8770632 0.0000000 0.2043376 0.0000000 8.3723331 -------------------------- Born effective charges -------------------------- 1 K 1.2327170 -0.1941212 -0.0833191 -0.2174511 1.4837988 0.1493879 -0.2057134 -0.2148438 1.3197034 2 K 1.2327170 0.1941212 -0.0833191 0.2174511 1.4837988 -0.1493879 -0.2057134 0.2148438 1.3197034 3 K 1.2327170 -0.1941212 -0.0833191 -0.2174511 1.4837988 0.1493879 -0.2057134 -0.2148438 1.3197034 4 K 1.2327170 0.1941212 -0.0833191 0.2174511 1.4837988 -0.1493879 -0.2057134 0.2148438 1.3197034 5 K 1.4343199 -0.0998782 0.0387554 -0.2874408 1.1543098 0.1791915 0.2945595 0.2694264 1.3384452 6 K 1.4343199 0.0998782 0.0387554 0.2874408 1.1543098 -0.1791915 0.2945595 -0.2694264 1.3384452 7 K 1.4343199 -0.0998782 0.0387554 -0.2874408 1.1543098 0.1791915 0.2945595 0.2694264 1.3384452 8 K 1.4343199 0.0998782 0.0387554 0.2874408 1.1543098 -0.1791915 0.2945595 -0.2694264 1.3384452 9 Ge 2.1148143 0.5508179 -0.3186601 0.1728072 2.3405105 0.0220487 -0.6144672 1.2315245 1.9791078 10 Ge 2.1148143 -0.5508179 -0.3186601 -0.1728072 2.3405105 -0.0220487 -0.6144672 -1.2315245 1.9791078 11 Ge 2.1148143 0.5508179 -0.3186601 0.1728072 2.3405105 0.0220487 -0.6144672 1.2315245 1.9791078 12 Ge 2.1148143 -0.5508179 -0.3186601 -0.1728072 2.3405105 -0.0220487 -0.6144672 -1.2315245 1.9791078 13 Te -1.4438319 0.1362339 -0.0896184 0.3351975 -1.0832536 -0.2527221 -0.0202843 -0.8204257 -1.3313089 14 Te -1.4438319 -0.1362339 -0.0896184 -0.3351975 -1.0832536 0.2527221 -0.0202843 0.8204257 -1.3313089 15 Te -1.4438319 0.1362339 -0.0896184 0.3351975 -1.0832536 -0.2527221 -0.0202843 -0.8204257 -1.3313089 16 Te -1.4438319 -0.1362339 -0.0896184 -0.3351975 -1.0832536 0.2527221 -0.0202843 0.8204257 -1.3313089 17 Te -1.5618465 0.3971927 0.1919661 0.3404972 -1.6759839 -0.0526575 0.1035601 0.0685924 -1.3381483 18 Te -1.5618465 -0.3971927 0.1919661 -0.3404972 -1.6759839 0.0526575 0.1035601 -0.0685924 -1.3381483 19 Te -1.5618465 0.3971927 0.1919661 0.3404972 -1.6759839 -0.0526575 0.1035601 0.0685924 -1.3381483 20 Te -1.5618465 -0.3971927 0.1919661 -0.3404972 -1.6759839 0.0526575 0.1035601 -0.0685924 -1.3381483 21 Te -1.2917691 -0.2374438 -0.1675202 -0.0017350 -1.9454403 0.9042169 -0.4674409 0.5592486 -2.4636598 22 Te -1.2917691 0.2374438 -0.1675202 0.0017350 -1.9454403 -0.9042169 -0.4674409 -0.5592486 -2.4636598 23 Te -1.2917691 -0.2374438 -0.1675202 -0.0017350 -1.9454403 0.9042169 -0.4674409 0.5592486 -2.4636598 24 Te -1.2917691 0.2374438 -0.1675202 0.0017350 -1.9454403 -0.9042169 -0.4674409 -0.5592486 -2.4636598 25 Te -0.4844037 -0.3694126 0.4283963 -0.4486891 -0.2739413 -0.9179996 0.9097862 -1.6381856 0.4958606 26 Te -0.4844037 0.3694126 0.4283963 0.4486891 -0.2739413 0.9179996 0.9097862 1.6381856 0.4958606 27 Te -0.4844037 -0.3694126 0.4283963 -0.4486891 -0.2739413 -0.9179996 0.9097862 -1.6381856 0.4958606 28 Te -0.4844037 0.3694126 0.4283963 0.4486891 -0.2739413 0.9179996 0.9097862 1.6381856 0.4958606 ---------------------------------------------------------------------------- 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] [-0.0024 0.0000 0.0097] [ 0.0024 0.0000 -0.0097] 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] [-0.0024 0.0000 0.0097] [ 0.0024 0.0000 -0.0097] 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] [-0.0024 0.0000 0.0097] [ 0.0024 0.0000 -0.0097] 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] [-0.0024 0.0000 0.0097] [ 0.0024 0.0000 -0.0097] 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] [-0.0024 0.0000 0.0097] [ 0.0024 0.0000 -0.0097] 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] [-0.0024 0.0000 0.0097] [ 0.0024 0.0000 -0.0097] 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] [-0.0024 0.0000 0.0097] [ 0.0024 0.0000 -0.0097] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000001 (zzz) 0.00000001 (zzz) 0.00000001 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000001 (zy) -0.00000001 (zy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:49:00]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:49:01]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.558136445185617 0.000000000000000 0.000000000000000 b 0.000000000000000 8.264757800000000 0.000000000000000 c -2.432594102992157 0.000000000000000 9.801614655240018 Atomic positions (fractional): 1 K 0.64816642412010 0.06360491333972 0.29644666103173 39.098 2 K 0.35183357587989 0.56360491333972 0.20355333896827 39.098 3 K 0.35183357587989 0.93639508666028 0.70355333896827 39.098 4 K 0.64816642412010 0.43639508666028 0.79644666103173 39.098 5 K 0.95609792734922 0.43850530466310 0.29329338158452 39.098 6 K 0.04390207265078 0.93850530466310 0.20670661841548 39.098 7 K 0.04390207265078 0.56149469533690 0.70670661841548 39.098 8 K 0.95609792734922 0.06149469533690 0.79329338158452 39.098 9 Ge 0.25657935112323 0.35439972273521 0.53435439347861 72.640 10 Ge 0.74342064887677 0.85439972273522 0.96564560652139 72.640 11 Ge 0.74342064887677 0.64560027726478 0.46564560652139 72.640 12 Ge 0.25657935112323 0.14560027726478 0.03435439347861 72.640 13 Te 0.43399631128527 0.25432241320441 0.46143050969470 127.600 14 Te 0.56600368871473 0.75432241320441 0.03856949030530 127.600 15 Te 0.56600368871473 0.74567758679559 0.53856949030530 127.600 16 Te 0.43399631128527 0.24567758679559 0.96143050969470 127.600 17 Te 0.89072893885701 0.64324601968843 0.97057030914633 127.600 18 Te 0.10927106114299 0.14324601968843 0.52942969085367 127.600 19 Te 0.10927106114299 0.35675398031157 0.02942969085367 127.600 20 Te 0.89072893885701 0.85675398031157 0.47057030914633 127.600 21 Te 0.20772249771663 0.64806830050329 0.46135000860888 127.600 22 Te 0.79227750228337 0.14806830050329 0.03864999139112 127.600 23 Te 0.79227750228337 0.35193169949671 0.53864999139112 127.600 24 Te 0.20772249771663 0.85193169949671 0.96135000860888 127.600 25 Te 0.34523355893848 0.48342892774352 0.77271038686174 127.600 26 Te 0.65476644106152 0.98342892774352 0.72728961313826 127.600 27 Te 0.65476644106152 0.51657107225648 0.22728961313826 127.600 28 Te 0.34523355893848 0.01657107225648 0.27271038686174 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.558136445185617 0.000000000000000 0.000000000000000 b 0.000000000000000 16.529515600000000 0.000000000000000 c -4.865188205984314 0.000000000000000 19.603229310480035 Atomic positions (fractional): 1 K 0.64816642412010 0.03180245666986 0.14822333051587 39.098 > 1 2 K 0.64816642412010 0.53180245666986 0.14822333051587 39.098 > 1 3 K 0.64816642412010 0.03180245666986 0.64822333051587 39.098 > 1 4 K 0.64816642412010 0.53180245666986 0.64822333051587 39.098 > 1 5 K 0.35183357587989 0.28180245666986 0.10177666948413 39.098 > 5 6 K 0.35183357587989 0.78180245666986 0.10177666948413 39.098 > 5 7 K 0.35183357587989 0.28180245666986 0.60177666948413 39.098 > 5 8 K 0.35183357587989 0.78180245666986 0.60177666948413 39.098 > 5 9 K 0.35183357587989 0.46819754333014 0.35177666948413 39.098 > 9 10 K 0.35183357587989 0.96819754333014 0.35177666948413 39.098 > 9 11 K 0.35183357587989 0.46819754333014 0.85177666948413 39.098 > 9 12 K 0.35183357587989 0.96819754333014 0.85177666948413 39.098 > 9 13 K 0.64816642412010 0.21819754333014 0.39822333051587 39.098 > 13 14 K 0.64816642412010 0.71819754333014 0.39822333051587 39.098 > 13 15 K 0.64816642412010 0.21819754333014 0.89822333051587 39.098 > 13 16 K 0.64816642412010 0.71819754333014 0.89822333051587 39.098 > 13 17 K 0.95609792734922 0.21925265233155 0.14664669079226 39.098 > 17 18 K 0.95609792734922 0.71925265233155 0.14664669079226 39.098 > 17 19 K 0.95609792734922 0.21925265233155 0.64664669079226 39.098 > 17 20 K 0.95609792734922 0.71925265233155 0.64664669079226 39.098 > 17 21 K 0.04390207265078 0.46925265233155 0.10335330920774 39.098 > 21 22 K 0.04390207265078 0.96925265233155 0.10335330920774 39.098 > 21 23 K 0.04390207265078 0.46925265233155 0.60335330920774 39.098 > 21 24 K 0.04390207265078 0.96925265233155 0.60335330920774 39.098 > 21 25 K 0.04390207265078 0.28074734766845 0.35335330920774 39.098 > 25 26 K 0.04390207265078 0.78074734766845 0.35335330920774 39.098 > 25 27 K 0.04390207265078 0.28074734766845 0.85335330920774 39.098 > 25 28 K 0.04390207265078 0.78074734766845 0.85335330920774 39.098 > 25 29 K 0.95609792734922 0.03074734766845 0.39664669079226 39.098 > 29 30 K 0.95609792734922 0.53074734766845 0.39664669079226 39.098 > 29 31 K 0.95609792734922 0.03074734766845 0.89664669079226 39.098 > 29 32 K 0.95609792734922 0.53074734766845 0.89664669079226 39.098 > 29 33 Ge 0.25657935112323 0.17719986136761 0.26717719673930 72.640 > 33 34 Ge 0.25657935112323 0.67719986136761 0.26717719673930 72.640 > 33 35 Ge 0.25657935112323 0.17719986136761 0.76717719673930 72.640 > 33 36 Ge 0.25657935112323 0.67719986136761 0.76717719673930 72.640 > 33 37 Ge 0.74342064887677 0.42719986136761 0.48282280326070 72.640 > 37 38 Ge 0.74342064887677 0.92719986136761 0.48282280326070 72.640 > 37 39 Ge 0.74342064887677 0.42719986136761 0.98282280326070 72.640 > 37 40 Ge 0.74342064887677 0.92719986136761 0.98282280326070 72.640 > 37 41 Ge 0.74342064887677 0.32280013863239 0.23282280326070 72.640 > 41 42 Ge 0.74342064887677 0.82280013863239 0.23282280326070 72.640 > 41 43 Ge 0.74342064887677 0.32280013863239 0.73282280326070 72.640 > 41 44 Ge 0.74342064887677 0.82280013863239 0.73282280326070 72.640 > 41 45 Ge 0.25657935112323 0.07280013863239 0.01717719673930 72.640 > 45 46 Ge 0.25657935112323 0.57280013863239 0.01717719673930 72.640 > 45 47 Ge 0.25657935112323 0.07280013863239 0.51717719673930 72.640 > 45 48 Ge 0.25657935112323 0.57280013863239 0.51717719673930 72.640 > 45 49 Te 0.43399631128527 0.12716120660221 0.23071525484735 127.600 > 49 50 Te 0.43399631128527 0.62716120660221 0.23071525484735 127.600 > 49 51 Te 0.43399631128527 0.12716120660221 0.73071525484735 127.600 > 49 52 Te 0.43399631128527 0.62716120660221 0.73071525484735 127.600 > 49 53 Te 0.56600368871473 0.37716120660221 0.01928474515265 127.600 > 53 54 Te 0.56600368871473 0.87716120660221 0.01928474515265 127.600 > 53 55 Te 0.56600368871473 0.37716120660221 0.51928474515265 127.600 > 53 56 Te 0.56600368871473 0.87716120660221 0.51928474515265 127.600 > 53 57 Te 0.56600368871473 0.37283879339779 0.26928474515265 127.600 > 57 58 Te 0.56600368871473 0.87283879339779 0.26928474515265 127.600 > 57 59 Te 0.56600368871473 0.37283879339779 0.76928474515265 127.600 > 57 60 Te 0.56600368871473 0.87283879339779 0.76928474515265 127.600 > 57 61 Te 0.43399631128527 0.12283879339779 0.48071525484735 127.600 > 61 62 Te 0.43399631128527 0.62283879339779 0.48071525484735 127.600 > 61 63 Te 0.43399631128527 0.12283879339779 0.98071525484735 127.600 > 61 64 Te 0.43399631128527 0.62283879339779 0.98071525484735 127.600 > 61 65 Te 0.89072893885701 0.32162300984421 0.48528515457316 127.600 > 65 66 Te 0.89072893885701 0.82162300984421 0.48528515457316 127.600 > 65 67 Te 0.89072893885701 0.32162300984421 0.98528515457316 127.600 > 65 68 Te 0.89072893885701 0.82162300984421 0.98528515457316 127.600 > 65 69 Te 0.10927106114299 0.07162300984422 0.26471484542684 127.600 > 69 70 Te 0.10927106114299 0.57162300984421 0.26471484542684 127.600 > 69 71 Te 0.10927106114299 0.07162300984422 0.76471484542684 127.600 > 69 72 Te 0.10927106114299 0.57162300984421 0.76471484542684 127.600 > 69 73 Te 0.10927106114299 0.17837699015579 0.01471484542684 127.600 > 73 74 Te 0.10927106114299 0.67837699015579 0.01471484542684 127.600 > 73 75 Te 0.10927106114299 0.17837699015579 0.51471484542684 127.600 > 73 76 Te 0.10927106114299 0.67837699015579 0.51471484542684 127.600 > 73 77 Te 0.89072893885701 0.42837699015579 0.23528515457316 127.600 > 77 78 Te 0.89072893885701 0.92837699015579 0.23528515457316 127.600 > 77 79 Te 0.89072893885701 0.42837699015579 0.73528515457316 127.600 > 77 80 Te 0.89072893885701 0.92837699015579 0.73528515457316 127.600 > 77 81 Te 0.20772249771663 0.32403415025164 0.23067500430444 127.600 > 81 82 Te 0.20772249771663 0.82403415025164 0.23067500430444 127.600 > 81 83 Te 0.20772249771663 0.32403415025164 0.73067500430444 127.600 > 81 84 Te 0.20772249771663 0.82403415025164 0.73067500430444 127.600 > 81 85 Te 0.79227750228337 0.07403415025164 0.01932499569556 127.600 > 85 86 Te 0.79227750228337 0.57403415025164 0.01932499569556 127.600 > 85 87 Te 0.79227750228337 0.07403415025164 0.51932499569556 127.600 > 85 88 Te 0.79227750228337 0.57403415025164 0.51932499569556 127.600 > 85 89 Te 0.79227750228337 0.17596584974835 0.26932499569556 127.600 > 89 90 Te 0.79227750228337 0.67596584974835 0.26932499569556 127.600 > 89 91 Te 0.79227750228337 0.17596584974835 0.76932499569556 127.600 > 89 92 Te 0.79227750228337 0.67596584974835 0.76932499569556 127.600 > 89 93 Te 0.20772249771663 0.42596584974836 0.48067500430444 127.600 > 93 94 Te 0.20772249771663 0.92596584974836 0.48067500430444 127.600 > 93 95 Te 0.20772249771663 0.42596584974836 0.98067500430444 127.600 > 93 96 Te 0.20772249771663 0.92596584974836 0.98067500430444 127.600 > 93 97 Te 0.34523355893848 0.24171446387176 0.38635519343087 127.600 > 97 98 Te 0.34523355893848 0.74171446387176 0.38635519343087 127.600 > 97 99 Te 0.34523355893848 0.24171446387176 0.88635519343087 127.600 > 97 100 Te 0.34523355893848 0.74171446387176 0.88635519343087 127.600 > 97 101 Te 0.65476644106152 0.49171446387176 0.36364480656913 127.600 > 101 102 Te 0.65476644106152 0.99171446387176 0.36364480656913 127.600 > 101 103 Te 0.65476644106152 0.49171446387176 0.86364480656913 127.600 > 101 104 Te 0.65476644106152 0.99171446387176 0.86364480656913 127.600 > 101 105 Te 0.65476644106152 0.25828553612824 0.11364480656913 127.600 > 105 106 Te 0.65476644106152 0.75828553612824 0.11364480656913 127.600 > 105 107 Te 0.65476644106152 0.25828553612824 0.61364480656913 127.600 > 105 108 Te 0.65476644106152 0.75828553612824 0.61364480656913 127.600 > 105 109 Te 0.34523355893848 0.00828553612824 0.13635519343087 127.600 > 109 110 Te 0.34523355893848 0.50828553612824 0.13635519343087 127.600 > 109 111 Te 0.34523355893848 0.00828553612824 0.63635519343087 127.600 > 109 112 Te 0.34523355893848 0.50828553612824 0.63635519343087 127.600 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 8.0127652 0.0000000 0.2043448 0.0000000 8.8770632 0.0000000 0.2043376 0.0000000 8.3723331 -------------------------- Born effective charges -------------------------- 1 K 1.2327170 -0.1941212 -0.0833191 -0.2174511 1.4837988 0.1493879 -0.2057134 -0.2148438 1.3197034 2 K 1.2327170 0.1941212 -0.0833191 0.2174511 1.4837988 -0.1493879 -0.2057134 0.2148438 1.3197034 3 K 1.2327170 -0.1941212 -0.0833191 -0.2174511 1.4837988 0.1493879 -0.2057134 -0.2148438 1.3197034 4 K 1.2327170 0.1941212 -0.0833191 0.2174511 1.4837988 -0.1493879 -0.2057134 0.2148438 1.3197034 5 K 1.4343199 -0.0998782 0.0387554 -0.2874408 1.1543098 0.1791915 0.2945595 0.2694264 1.3384452 6 K 1.4343199 0.0998782 0.0387554 0.2874408 1.1543098 -0.1791915 0.2945595 -0.2694264 1.3384452 7 K 1.4343199 -0.0998782 0.0387554 -0.2874408 1.1543098 0.1791915 0.2945595 0.2694264 1.3384452 8 K 1.4343199 0.0998782 0.0387554 0.2874408 1.1543098 -0.1791915 0.2945595 -0.2694264 1.3384452 9 Ge 2.1148143 0.5508179 -0.3186601 0.1728072 2.3405105 0.0220487 -0.6144672 1.2315245 1.9791078 10 Ge 2.1148143 -0.5508179 -0.3186601 -0.1728072 2.3405105 -0.0220487 -0.6144672 -1.2315245 1.9791078 11 Ge 2.1148143 0.5508179 -0.3186601 0.1728072 2.3405105 0.0220487 -0.6144672 1.2315245 1.9791078 12 Ge 2.1148143 -0.5508179 -0.3186601 -0.1728072 2.3405105 -0.0220487 -0.6144672 -1.2315245 1.9791078 13 Te -1.4438319 0.1362339 -0.0896184 0.3351975 -1.0832536 -0.2527221 -0.0202843 -0.8204257 -1.3313089 14 Te -1.4438319 -0.1362339 -0.0896184 -0.3351975 -1.0832536 0.2527221 -0.0202843 0.8204257 -1.3313089 15 Te -1.4438319 0.1362339 -0.0896184 0.3351975 -1.0832536 -0.2527221 -0.0202843 -0.8204257 -1.3313089 16 Te -1.4438319 -0.1362339 -0.0896184 -0.3351975 -1.0832536 0.2527221 -0.0202843 0.8204257 -1.3313089 17 Te -1.5618465 0.3971927 0.1919661 0.3404972 -1.6759839 -0.0526575 0.1035601 0.0685924 -1.3381483 18 Te -1.5618465 -0.3971927 0.1919661 -0.3404972 -1.6759839 0.0526575 0.1035601 -0.0685924 -1.3381483 19 Te -1.5618465 0.3971927 0.1919661 0.3404972 -1.6759839 -0.0526575 0.1035601 0.0685924 -1.3381483 20 Te -1.5618465 -0.3971927 0.1919661 -0.3404972 -1.6759839 0.0526575 0.1035601 -0.0685924 -1.3381483 21 Te -1.2917691 -0.2374438 -0.1675202 -0.0017350 -1.9454403 0.9042169 -0.4674409 0.5592486 -2.4636598 22 Te -1.2917691 0.2374438 -0.1675202 0.0017350 -1.9454403 -0.9042169 -0.4674409 -0.5592486 -2.4636598 23 Te -1.2917691 -0.2374438 -0.1675202 -0.0017350 -1.9454403 0.9042169 -0.4674409 0.5592486 -2.4636598 24 Te -1.2917691 0.2374438 -0.1675202 0.0017350 -1.9454403 -0.9042169 -0.4674409 -0.5592486 -2.4636598 25 Te -0.4844037 -0.3694126 0.4283963 -0.4486891 -0.2739413 -0.9179996 0.9097862 -1.6381856 0.4958606 26 Te -0.4844037 0.3694126 0.4283963 0.4486891 -0.2739413 0.9179996 0.9097862 1.6381856 0.4958606 27 Te -0.4844037 -0.3694126 0.4283963 -0.4486891 -0.2739413 -0.9179996 0.9097862 -1.6381856 0.4958606 28 Te -0.4844037 0.3694126 0.4283963 0.4486891 -0.2739413 0.9179996 0.9097862 1.6381856 0.4958606 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (zzz) 0.00000001 (zzz) 0.00000001 (zzz) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 6 5 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.41, Number of G-points: 295, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/44) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 44 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 0.593 ( 0.000 0.000 0.000) 0.000 0.605 ( 0.000 0.000 0.000) 0.000 0.625 ( 0.000 0.000 0.000) 0.000 0.803 ( 0.000 0.000 0.000) 0.000 0.812 ( 0.000 0.000 0.000) 0.000 0.896 ( 0.000 0.000 0.000) 0.000 1.003 ( 0.000 0.000 0.000) 0.000 1.028 ( 0.000 0.000 0.000) 0.000 1.060 ( 0.000 0.000 0.000) 0.000 1.143 ( 0.000 0.000 0.000) 0.000 1.152 ( 0.000 0.000 0.000) 0.000 1.197 ( 0.000 0.000 0.000) 0.000 1.244 ( 0.000 0.000 0.000) 0.000 1.252 ( 0.000 0.000 0.000) 0.000 1.265 ( 0.000 0.000 0.000) 0.000 1.275 ( 0.000 0.000 0.000) 0.000 1.355 ( 0.000 0.000 0.000) 0.000 1.495 ( 0.000 0.000 0.000) 0.000 1.544 ( 0.000 0.000 0.000) 0.000 1.571 ( 0.000 0.000 0.000) 0.000 1.643 ( 0.000 0.000 0.000) 0.000 1.663 ( 0.000 0.000 0.000) 0.000 1.715 ( 0.000 0.000 0.000) 0.000 1.716 ( 0.000 0.000 0.000) 0.000 1.783 ( 0.000 0.000 0.000) 0.000 1.787 ( 0.000 0.000 0.000) 0.000 1.805 ( 0.000 0.000 0.000) 0.000 1.843 ( 0.000 0.000 0.000) 0.000 1.867 ( 0.000 0.000 0.000) 0.000 1.937 ( 0.000 0.000 0.000) 0.000 1.952 ( 0.000 0.000 0.000) 0.000 1.963 ( 0.000 0.000 0.000) 0.000 2.037 ( 0.000 0.000 0.000) 0.000 2.308 ( 0.000 0.000 0.000) 0.000 2.333 ( 0.000 0.000 0.000) 0.000 2.355 ( 0.000 0.000 0.000) 0.000 2.393 ( 0.000 0.000 0.000) 0.000 2.397 ( 0.000 0.000 0.000) 0.000 2.451 ( 0.000 0.000 0.000) 0.000 2.506 ( 0.000 0.000 0.000) 0.000 2.535 ( 0.000 0.000 0.000) 0.000 2.546 ( 0.000 0.000 0.000) 0.000 2.583 ( 0.000 0.000 0.000) 0.000 2.650 ( 0.000 0.000 0.000) 0.000 2.684 ( 0.000 0.000 0.000) 0.000 2.753 ( 0.000 0.000 0.000) 0.000 2.768 ( 0.000 0.000 0.000) 0.000 2.826 ( 0.000 0.000 0.000) 0.000 2.827 ( 0.000 0.000 0.000) 0.000 2.843 ( 0.000 0.000 0.000) 0.000 2.876 ( 0.000 0.000 0.000) 0.000 2.893 ( 0.000 0.000 0.000) 0.000 3.090 ( 0.000 0.000 0.000) 0.000 3.107 ( 0.000 0.000 0.000) 0.000 3.115 ( 0.000 0.000 0.000) 0.000 3.138 ( 0.000 0.000 0.000) 0.000 3.161 ( 0.000 0.000 0.000) 0.000 3.162 ( 0.000 0.000 0.000) 0.000 3.166 ( 0.000 0.000 0.000) 0.000 3.303 ( 0.000 0.000 0.000) 0.000 3.445 ( 0.000 0.000 0.000) 0.000 3.892 ( 0.000 0.000 0.000) 0.000 3.932 ( 0.000 0.000 0.000) 0.000 3.944 ( 0.000 0.000 0.000) 0.000 3.987 ( 0.000 0.000 0.000) 0.000 4.781 ( 0.000 0.000 0.000) 0.000 4.806 ( 0.000 0.000 0.000) 0.000 4.840 ( 0.000 0.000 0.000) 0.000 4.855 ( 0.000 0.000 0.000) 0.000 5.766 ( 0.000 0.000 0.000) 0.000 5.817 ( 0.000 0.000 0.000) 0.000 5.831 ( 0.000 0.000 0.000) 0.000 5.867 ( 0.000 0.000 0.000) 0.000 6.476 ( 0.000 0.000 0.000) 0.000 6.488 ( 0.000 0.000 0.000) 0.000 6.492 ( 0.000 0.000 0.000) 0.000 6.542 ( 0.000 0.000 0.000) 0.000 7.564 ( 0.000 0.000 0.000) 0.000 7.595 ( 0.000 0.000 0.000) 0.000 7.709 ( 0.000 0.000 0.000) 0.000 7.724 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/44) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.200 ( 7.395 0.000 5.739) 9.360 0.215 ( 12.523 0.000 -4.297) 13.240 0.422 ( 17.174 0.000 7.061) 18.569 0.556 ( -2.030 0.000 -3.469) 4.019 0.613 ( -0.836 0.000 0.883) 1.216 0.646 ( -0.026 0.000 4.461) 4.461 0.744 ( -4.909 0.000 -2.521) 5.518 0.781 ( -0.771 0.000 -1.203) 1.429 0.921 ( 0.574 0.000 0.039) 0.575 0.947 ( -2.686 0.000 2.794) 3.876 1.042 ( 0.856 0.000 -2.087) 2.255 1.073 ( -0.521 0.000 0.421) 0.670 1.090 ( -1.603 0.000 -2.439) 2.919 1.150 ( -0.871 0.000 0.736) 1.141 1.185 ( -1.410 0.000 -0.353) 1.454 1.193 ( -4.467 0.000 -0.527) 4.498 1.264 ( -0.994 0.000 3.989) 4.111 1.279 ( 1.511 0.000 -4.903) 5.130 1.283 ( 0.315 0.000 -1.496) 1.529 1.363 ( 0.709 0.000 0.321) 0.778 1.476 ( -1.353 0.000 -1.545) 2.054 1.551 ( 0.909 0.000 -0.490) 1.033 1.582 ( 0.796 0.000 2.407) 2.535 1.608 ( -2.010 0.000 1.198) 2.340 1.674 ( 0.852 0.000 0.143) 0.864 1.722 ( -0.932 0.000 1.372) 1.659 1.740 ( -0.830 0.000 -1.669) 1.864 1.745 ( -1.023 0.000 0.499) 1.139 1.765 ( -1.430 0.000 0.835) 1.656 1.816 ( 2.630 0.000 -1.328) 2.946 1.845 ( -2.048 0.000 -0.038) 2.049 1.878 ( 0.170 0.000 2.168) 2.175 1.934 ( 0.313 0.000 -1.042) 1.088 1.963 ( 2.320 0.000 0.575) 2.390 2.003 ( 1.287 0.000 0.559) 1.403 2.043 ( 0.478 0.000 0.179) 0.511 2.273 ( -1.744 0.000 0.076) 1.745 2.320 ( 0.008 0.000 -2.839) 2.839 2.355 ( -1.244 0.000 1.541) 1.981 2.403 ( -0.421 0.000 2.593) 2.627 2.436 ( 2.688 0.000 0.867) 2.824 2.436 ( -0.569 0.000 -2.600) 2.662 2.501 ( -0.213 0.000 -0.070) 0.224 2.533 ( -0.701 0.000 0.489) 0.854 2.555 ( -0.092 0.000 1.097) 1.101 2.587 ( 1.960 0.000 -3.604) 4.102 2.671 ( 1.063 0.000 1.499) 1.838 2.672 ( -1.773 0.000 2.329) 2.927 2.754 ( 0.087 0.000 0.075) 0.115 2.770 ( -0.099 0.000 0.860) 0.865 2.806 ( -2.380 0.000 -0.343) 2.405 2.846 ( 1.656 0.000 -0.346) 1.691 2.848 ( -0.215 0.000 0.114) 0.244 2.925 ( 1.208 0.000 -0.184) 1.221 2.995 ( 1.139 0.000 -5.034) 5.162 3.087 ( -1.366 0.000 -0.367) 1.415 3.109 ( 0.116 0.000 -0.079) 0.141 3.133 ( -0.056 0.000 -0.112) 0.125 3.154 ( 0.497 0.000 -0.824) 0.962 3.183 ( 1.358 0.000 1.344) 1.911 3.187 ( 1.644 0.000 0.059) 1.645 3.258 ( 1.138 0.000 -5.162) 5.286 3.380 ( -3.288 0.000 9.442) 9.998 3.445 ( -0.210 0.000 0.687) 0.718 3.895 ( 0.342 0.000 -0.254) 0.426 3.922 ( -0.876 0.000 0.180) 0.894 3.947 ( 0.316 0.000 -0.287) 0.427 3.981 ( -0.539 0.000 0.236) 0.588 4.788 ( -0.647 0.000 2.141) 2.236 4.809 ( 0.105 0.000 0.349) 0.364 4.838 ( -0.131 0.000 -0.006) 0.131 4.857 ( 0.158 0.000 0.077) 0.176 5.761 ( -0.294 0.000 -0.246) 0.383 5.802 ( -0.878 0.000 -0.384) 0.958 5.838 ( 0.553 0.000 -0.133) 0.568 5.879 ( 0.681 0.000 0.360) 0.770 6.447 ( -1.215 0.000 -0.236) 1.238 6.520 ( 1.456 0.000 0.255) 1.478 6.540 ( -0.148 0.000 0.173) 0.228 6.569 ( 0.843 0.000 -3.272) 3.379 7.577 ( 0.990 0.000 0.543) 1.129 7.596 ( 0.027 0.000 0.208) 0.210 7.707 ( -0.104 0.000 -0.237) 0.259 7.774 ( -1.004 0.000 -0.036) 1.004 ======================= Grid point 2 (3/44) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.306 ( 0.000 0.000 -0.000) 0.000 0.410 ( 0.000 0.000 0.000) 0.000 0.512 ( 0.000 0.000 0.000) 0.000 0.517 ( 0.000 0.000 0.000) 0.000 0.652 ( 0.000 0.000 0.000) 0.000 0.655 ( 0.000 0.000 -0.000) 0.000 0.693 ( 0.000 0.000 -0.000) 0.000 0.779 ( 0.000 0.000 0.000) 0.000 0.922 ( 0.000 0.000 -0.000) 0.000 0.956 ( 0.000 0.000 0.000) 0.000 1.007 ( 0.000 0.000 0.000) 0.000 1.048 ( 0.000 0.000 0.000) 0.000 1.104 ( 0.000 0.000 -0.000) 0.000 1.120 ( 0.000 0.000 -0.000) 0.000 1.142 ( 0.000 0.000 -0.000) 0.000 1.148 ( 0.000 0.000 0.000) 0.000 1.267 ( 0.000 0.000 -0.000) 0.000 1.273 ( 0.000 0.000 0.000) 0.000 1.274 ( 0.000 0.000 0.000) 0.000 1.383 ( 0.000 0.000 -0.000) 0.000 1.453 ( 0.000 0.000 -0.000) 0.000 1.564 ( 0.000 0.000 -0.000) 0.000 1.591 ( 0.000 0.000 -0.000) 0.000 1.601 ( 0.000 0.000 0.000) 0.000 1.687 ( -0.000 0.000 0.000) 0.000 1.706 ( 0.000 0.000 -0.000) 0.000 1.714 ( 0.000 0.000 -0.000) 0.000 1.740 ( 0.000 0.000 0.000) 0.000 1.756 ( 0.000 0.000 0.000) 0.000 1.817 ( 0.000 0.000 -0.000) 0.000 1.858 ( -0.000 0.000 0.000) 0.000 1.869 ( 0.000 0.000 -0.000) 0.000 1.940 ( 0.000 0.000 0.000) 0.000 1.997 ( 0.000 0.000 0.000) 0.000 2.014 ( 0.000 0.000 0.000) 0.000 2.051 ( 0.000 0.000 0.000) 0.000 2.258 ( 0.000 0.000 -0.000) 0.000 2.314 ( 0.000 0.000 0.000) 0.000 2.336 ( 0.000 0.000 -0.000) 0.000 2.408 ( 0.000 0.000 0.000) 0.000 2.420 ( 0.000 0.000 0.000) 0.000 2.474 ( -0.000 0.000 -0.000) 0.000 2.499 ( 0.000 0.000 0.000) 0.000 2.519 ( 0.000 0.000 0.000) 0.000 2.556 ( 0.000 0.000 0.000) 0.000 2.615 ( 0.000 0.000 0.000) 0.000 2.647 ( 0.000 0.000 -0.000) 0.000 2.688 ( 0.000 0.000 0.000) 0.000 2.763 ( -0.000 0.000 0.000) 0.000 2.765 ( 0.000 0.000 -0.000) 0.000 2.771 ( 0.000 0.000 0.000) 0.000 2.849 ( 0.000 0.000 0.000) 0.000 2.866 ( 0.000 0.000 0.000) 0.000 2.935 ( 0.000 0.000 0.000) 0.000 2.995 ( 0.000 0.000 -0.000) 0.000 3.071 ( 0.000 0.000 0.000) 0.000 3.110 ( 0.000 0.000 -0.000) 0.000 3.133 ( 0.000 0.000 0.000) 0.000 3.157 ( 0.000 0.000 -0.000) 0.000 3.203 ( 0.000 0.000 -0.000) 0.000 3.206 ( 0.000 0.000 0.000) 0.000 3.256 ( 0.000 0.000 -0.000) 0.000 3.367 ( 0.000 0.000 0.000) 0.000 3.444 ( 0.000 0.000 0.000) 0.000 3.904 ( 0.000 0.000 -0.000) 0.000 3.906 ( 0.000 0.000 0.000) 0.000 3.951 ( 0.000 0.000 -0.000) 0.000 3.974 ( 0.000 0.000 -0.000) 0.000 4.787 ( 0.000 0.000 0.000) 0.000 4.811 ( 0.000 0.000 0.000) 0.000 4.837 ( 0.000 0.000 0.000) 0.000 4.860 ( 0.000 0.000 0.000) 0.000 5.757 ( 0.000 0.000 0.000) 0.000 5.791 ( 0.000 0.000 0.000) 0.000 5.844 ( 0.000 0.000 0.000) 0.000 5.888 ( 0.000 0.000 0.000) 0.000 6.434 ( 0.000 0.000 0.000) 0.000 6.536 ( 0.000 0.000 -0.000) 0.000 6.539 ( 0.000 0.000 -0.000) 0.000 6.570 ( 0.000 0.000 0.000) 0.000 7.593 ( 0.000 0.000 -0.000) 0.000 7.597 ( 0.000 0.000 0.000) 0.000 7.705 ( 0.000 0.000 0.000) 0.000 7.761 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 5 (4/44) ======================= q-point: ( 0.00 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.198 ( 0.000 9.462 0.000) 9.462 0.245 ( 0.000 12.305 0.000) 12.305 0.344 ( 0.000 16.179 0.000) 16.179 0.612 ( 0.000 -1.482 0.000) 1.482 0.641 ( 0.000 1.843 0.000) 1.843 0.652 ( 0.000 4.614 0.000) 4.614 0.794 ( 0.000 0.515 0.000) 0.515 0.801 ( 0.000 -0.846 0.000) 0.846 0.923 ( 0.000 1.450 0.000) 1.450 0.956 ( 0.000 -6.614 0.000) 6.614 0.993 ( 0.000 -1.845 0.000) 1.845 1.031 ( 0.000 1.484 0.000) 1.484 1.105 ( 0.000 -0.488 0.000) 0.488 1.152 ( 0.000 -3.531 0.000) 3.531 1.236 ( 0.000 0.982 0.000) 0.982 1.252 ( 0.000 -1.029 0.000) 1.029 1.273 ( 0.000 1.302 0.000) 1.302 1.283 ( 0.000 -3.242 0.000) 3.242 1.295 ( 0.000 2.881 0.000) 2.881 1.381 ( 0.000 0.619 0.000) 0.619 1.473 ( 0.000 -5.940 0.000) 5.940 1.494 ( 0.000 -0.038 0.000) 0.038 1.568 ( 0.000 1.139 0.000) 1.139 1.625 ( 0.000 -2.859 0.000) 2.859 1.674 ( 0.000 -0.428 0.000) 0.428 1.683 ( 0.000 -1.240 0.000) 1.240 1.711 ( 0.000 -0.715 0.000) 0.715 1.737 ( 0.000 -1.575 0.000) 1.575 1.825 ( 0.000 2.110 0.000) 2.110 1.846 ( 0.000 2.834 0.000) 2.834 1.866 ( 0.000 0.164 0.000) 0.164 1.904 ( 0.000 1.681 0.000) 1.681 1.946 ( 0.000 -0.303 0.000) 0.303 1.998 ( 0.000 3.412 0.000) 3.412 2.014 ( 0.000 3.567 0.000) 3.567 2.065 ( 0.000 3.174 0.000) 3.174 2.303 ( 0.000 -3.312 0.000) 3.312 2.338 ( 0.000 -0.969 0.000) 0.969 2.355 ( 0.000 1.400 0.000) 1.400 2.373 ( 0.000 -1.274 0.000) 1.274 2.395 ( 0.000 -2.174 0.000) 2.174 2.469 ( 0.000 0.768 0.000) 0.768 2.509 ( 0.000 -3.541 0.000) 3.541 2.521 ( 0.000 2.159 0.000) 2.159 2.527 ( 0.000 -0.372 0.000) 0.372 2.594 ( 0.000 0.529 0.000) 0.529 2.626 ( 0.000 -2.211 0.000) 2.211 2.704 ( 0.000 1.114 0.000) 1.114 2.758 ( 0.000 0.721 0.000) 0.721 2.785 ( 0.000 1.373 0.000) 1.373 2.811 ( 0.000 -0.600 0.000) 0.600 2.846 ( 0.000 0.193 0.000) 0.193 2.877 ( 0.000 1.990 0.000) 1.990 2.886 ( 0.000 -0.504 0.000) 0.504 2.998 ( 0.000 -2.117 0.000) 2.117 3.077 ( 0.000 -1.476 0.000) 1.476 3.108 ( 0.000 -0.426 0.000) 0.426 3.124 ( 0.000 0.917 0.000) 0.917 3.136 ( 0.000 -0.971 0.000) 0.971 3.188 ( 0.000 1.028 0.000) 1.028 3.188 ( 0.000 1.984 0.000) 1.984 3.208 ( 0.000 -0.591 0.000) 0.591 3.284 ( 0.000 -1.751 0.000) 1.751 3.429 ( 0.000 -1.626 0.000) 1.626 3.888 ( 0.000 -0.236 0.000) 0.236 3.923 ( 0.000 -0.639 0.000) 0.639 3.956 ( 0.000 0.983 0.000) 0.983 3.999 ( 0.000 0.972 0.000) 0.972 4.777 ( 0.000 -0.266 0.000) 0.266 4.799 ( 0.000 -0.639 0.000) 0.639 4.843 ( 0.000 0.239 0.000) 0.239 4.862 ( 0.000 0.116 0.000) 0.116 5.778 ( 0.000 1.092 0.000) 1.092 5.821 ( 0.000 0.213 0.000) 0.213 5.825 ( 0.000 -0.394 0.000) 0.394 5.870 ( 0.000 0.113 0.000) 0.113 6.461 ( 0.000 -2.212 0.000) 2.212 6.462 ( 0.000 -1.465 0.000) 1.465 6.516 ( 0.000 1.368 0.000) 1.368 6.565 ( 0.000 1.253 0.000) 1.253 7.569 ( 0.000 0.506 0.000) 0.506 7.600 ( 0.000 0.414 0.000) 0.414 7.733 ( 0.000 0.866 0.000) 0.866 7.851 ( 0.000 -0.914 0.000) 0.914 ======================= Grid point 6 (5/44) ======================= q-point: ( 0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.200 ( 6.299 6.258 1.509) 9.006 0.307 ( 8.621 7.415 -3.898) 12.021 0.480 ( 1.799 5.046 0.774) 5.412 0.590 ( -1.091 -0.794 0.177) 1.361 0.649 ( -1.448 1.755 1.598) 2.781 0.682 ( 5.344 5.045 2.297) 7.700 0.747 ( -3.339 1.222 -1.681) 3.933 0.778 ( -1.083 0.610 0.268) 1.272 0.888 ( -4.724 -3.096 -0.328) 5.658 0.953 ( -0.086 -1.196 1.720) 2.097 0.985 ( -1.093 -0.928 -0.623) 1.563 1.041 ( 3.248 -1.591 -0.952) 3.740 1.108 ( -0.853 -1.318 2.791) 3.203 1.140 ( 0.320 -0.195 -2.058) 2.092 1.183 ( -3.548 -0.044 -2.785) 4.511 1.229 ( -3.037 1.370 1.776) 3.776 1.257 ( -1.862 -0.804 3.612) 4.143 1.273 ( -0.252 -1.254 -3.266) 3.507 1.325 ( 1.681 2.321 -2.586) 3.860 1.369 ( 0.305 0.407 -0.422) 0.661 1.476 ( 0.605 -0.988 -1.545) 1.931 1.520 ( 1.793 -2.773 1.705) 3.717 1.569 ( -0.235 1.253 1.182) 1.739 1.602 ( -1.403 -1.255 1.624) 2.486 1.654 ( -0.898 -1.577 0.228) 1.829 1.703 ( 1.129 -0.031 -0.412) 1.202 1.731 ( -0.790 -0.020 -0.347) 0.863 1.741 ( 0.098 -1.555 -0.656) 1.691 1.797 ( -1.519 0.938 -1.134) 2.115 1.812 ( 0.681 2.144 0.414) 2.287 1.863 ( -1.133 0.912 -0.125) 1.459 1.919 ( 0.117 2.157 0.617) 2.246 1.981 ( 0.297 2.479 -0.002) 2.497 1.995 ( 2.037 0.599 0.361) 2.154 2.014 ( 0.240 2.054 0.164) 2.074 2.051 ( -0.860 3.033 0.624) 3.214 2.287 ( -1.758 0.032 -1.319) 2.199 2.300 ( -0.630 -1.596 0.249) 1.734 2.350 ( -0.189 0.708 -0.949) 1.199 2.394 ( -0.034 -1.380 1.631) 2.137 2.407 ( 0.685 -1.542 0.803) 1.869 2.446 ( -0.133 0.114 -2.427) 2.433 2.510 ( -0.621 -2.457 0.068) 2.535 2.521 ( -0.337 -0.355 1.272) 1.363 2.535 ( 0.260 0.687 0.330) 0.806 2.589 ( 1.249 0.301 -2.982) 3.247 2.637 ( 0.047 -2.229 2.611) 3.433 2.691 ( -1.089 0.424 0.733) 1.379 2.751 ( -0.186 0.333 0.490) 0.621 2.794 ( -0.241 1.655 0.110) 1.676 2.812 ( -1.078 0.422 -0.003) 1.157 2.841 ( 0.921 0.503 0.707) 1.265 2.897 ( 0.401 2.375 0.352) 2.435 2.919 ( 2.434 -0.588 0.145) 2.508 2.988 ( 0.193 -0.730 -3.606) 3.684 3.082 ( -0.779 -1.027 0.038) 1.290 3.107 ( 0.668 -0.670 0.816) 1.249 3.124 ( 0.136 0.643 -0.392) 0.765 3.145 ( 0.588 -1.271 -0.136) 1.407 3.192 ( 0.436 1.592 -0.514) 1.729 3.197 ( 0.937 0.441 0.375) 1.102 3.228 ( 1.417 -2.245 -3.308) 4.242 3.308 ( -0.251 -3.871 5.476) 6.710 3.429 ( -0.133 -1.598 0.510) 1.683 3.889 ( 0.248 -0.374 -0.318) 0.550 3.915 ( -0.822 -0.595 0.091) 1.019 3.958 ( 0.268 0.990 -0.082) 1.029 3.996 ( -0.358 1.129 0.125) 1.191 4.780 ( -0.077 -0.474 0.801) 0.934 4.801 ( 0.110 -0.682 0.211) 0.723 4.841 ( -0.110 0.271 -0.009) 0.292 4.862 ( 0.035 0.212 0.036) 0.218 5.768 ( -0.740 0.636 -0.346) 1.035 5.808 ( -0.017 0.555 0.109) 0.566 5.845 ( 0.414 0.583 -0.002) 0.715 5.874 ( 0.421 -0.625 0.106) 0.761 6.425 ( -1.217 -1.496 -0.179) 1.937 6.499 ( 1.419 -1.980 0.074) 2.437 6.528 ( 0.472 -0.066 -0.125) 0.493 6.577 ( 0.911 0.830 -0.755) 1.445 7.576 ( 0.608 0.233 0.310) 0.721 7.602 ( 0.169 0.500 0.038) 0.529 7.732 ( 0.177 1.260 -0.222) 1.292 7.802 ( -2.883 1.181 -0.420) 3.144 ======================= Grid point 7 (6/44) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.351 ( -0.000 4.885 0.000) 4.885 0.396 ( -0.000 -1.795 0.000) 1.795 0.457 ( -0.000 4.251 0.000) 4.251 0.562 ( 0.000 -1.048 0.000) 1.048 0.640 ( -0.000 0.456 0.000) 0.456 0.668 ( 0.000 1.876 0.000) 1.876 0.762 ( -0.000 -1.285 0.000) 1.285 0.811 ( -0.000 7.444 0.000) 7.444 0.833 ( 0.000 -3.974 -0.000) 3.974 0.908 ( 0.000 -5.053 0.000) 5.053 1.028 ( 0.000 2.067 0.000) 2.067 1.077 ( 0.000 -1.100 -0.000) 1.100 1.098 ( -0.000 -0.257 -0.000) 0.257 1.117 ( 0.000 -1.660 -0.000) 1.660 1.144 ( 0.000 2.378 0.000) 2.378 1.190 ( 0.000 2.448 -0.000) 2.448 1.240 ( 0.000 -3.261 -0.000) 3.261 1.253 ( 0.000 -0.200 0.000) 0.200 1.333 ( 0.000 3.069 0.000) 3.069 1.379 ( 0.000 -0.585 -0.000) 0.585 1.477 ( -0.000 2.249 -0.000) 2.249 1.556 ( -0.000 -3.049 0.000) 3.049 1.570 ( 0.000 0.868 -0.000) 0.868 1.596 ( 0.000 -0.705 0.000) 0.705 1.646 ( 0.000 -2.757 0.000) 2.757 1.696 ( 0.000 -0.548 -0.000) 0.548 1.717 ( -0.000 1.392 -0.000) 1.392 1.725 ( 0.000 -0.911 0.000) 0.911 1.793 ( 0.000 1.633 0.000) 1.633 1.831 ( 0.000 0.900 -0.000) 0.900 1.858 ( 0.000 1.032 0.000) 1.032 1.904 ( 0.000 2.715 0.000) 2.715 1.987 ( 0.000 0.924 -0.000) 0.924 2.010 ( 0.000 -0.890 -0.000) 0.890 2.029 ( 0.000 2.930 -0.000) 2.930 2.049 ( -0.000 2.191 0.000) 2.191 2.264 ( -0.000 -0.260 0.000) 0.260 2.295 ( 0.000 -0.288 -0.000) 0.288 2.342 ( -0.000 0.562 0.000) 0.562 2.403 ( 0.000 0.315 0.000) 0.315 2.406 ( 0.000 -0.987 -0.000) 0.987 2.445 ( 0.000 -2.477 -0.000) 2.477 2.502 ( 0.000 -3.919 -0.000) 3.919 2.518 ( 0.000 0.641 -0.000) 0.641 2.537 ( 0.000 0.743 0.000) 0.743 2.603 ( -0.000 -0.796 0.000) 0.796 2.639 ( 0.000 -1.039 -0.000) 1.039 2.683 ( 0.000 -0.328 0.000) 0.328 2.762 ( 0.000 0.042 -0.000) 0.042 2.781 ( 0.000 0.940 0.000) 0.940 2.790 ( 0.000 1.516 0.000) 1.516 2.875 ( 0.000 0.530 0.000) 0.530 2.890 ( 0.000 3.189 -0.000) 3.189 2.947 ( 0.000 0.962 -0.000) 0.962 2.978 ( 0.000 -1.455 -0.000) 1.455 3.070 ( 0.000 -0.364 0.000) 0.364 3.121 ( -0.000 0.853 -0.000) 0.853 3.124 ( 0.000 -0.762 -0.000) 0.762 3.151 ( 0.000 -1.573 -0.000) 1.573 3.196 ( 0.000 1.709 -0.000) 1.709 3.210 ( 0.000 -0.451 0.000) 0.451 3.232 ( 0.000 -2.178 -0.000) 2.178 3.316 ( 0.000 -3.930 -0.000) 3.930 3.429 ( -0.000 -1.564 0.000) 1.564 3.898 ( -0.000 -0.604 0.000) 0.604 3.899 ( 0.000 -0.460 -0.000) 0.460 3.962 ( 0.000 0.998 -0.000) 0.998 3.991 ( 0.000 1.286 -0.000) 1.286 4.781 ( 0.000 -0.437 -0.000) 0.437 4.803 ( 0.000 -0.715 -0.000) 0.715 4.840 ( -0.000 0.295 0.000) 0.295 4.862 ( 0.000 0.184 -0.000) 0.184 5.758 ( -0.000 0.317 0.000) 0.317 5.812 ( 0.000 1.618 0.000) 1.618 5.845 ( 0.000 -0.012 0.000) 0.012 5.881 ( 0.000 -0.661 0.000) 0.661 6.412 ( 0.000 -1.476 -0.000) 1.476 6.514 ( 0.000 -1.891 -0.000) 1.891 6.532 ( 0.000 -0.263 -0.000) 0.263 6.584 ( 0.000 0.835 -0.000) 0.835 7.586 ( 0.000 -0.146 -0.000) 0.146 7.604 ( 0.000 0.572 -0.000) 0.572 7.741 ( 0.000 2.377 -0.000) 2.377 7.763 ( 0.000 0.213 0.000) 0.213 ======================= Grid point 10 (7/44) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.364 ( 0.000 6.397 0.000) 6.397 0.491 ( 0.000 11.852 0.000) 11.852 0.535 ( 0.000 -4.456 0.000) 4.456 0.625 ( 0.000 10.734 0.000) 10.734 0.710 ( 0.000 3.291 0.000) 3.291 0.717 ( 0.000 1.658 0.000) 1.658 0.801 ( 0.000 -0.281 0.000) 0.281 0.818 ( 0.000 0.438 0.000) 0.438 0.862 ( 0.000 -1.077 0.000) 1.077 0.917 ( 0.000 -2.780 0.000) 2.780 1.011 ( 0.000 3.504 0.000) 3.504 1.013 ( 0.000 -1.422 0.000) 1.422 1.088 ( 0.000 -1.437 0.000) 1.437 1.150 ( 0.000 2.578 0.000) 2.578 1.201 ( 0.000 -3.828 0.000) 3.828 1.217 ( 0.000 -2.354 0.000) 2.354 1.228 ( 0.000 -1.181 0.000) 1.181 1.271 ( 0.000 -1.040 0.000) 1.040 1.334 ( 0.000 -4.159 0.000) 4.159 1.337 ( 0.000 0.609 0.000) 0.609 1.449 ( 0.000 2.658 0.000) 2.658 1.487 ( 0.000 -0.942 0.000) 0.942 1.549 ( 0.000 -2.794 0.000) 2.794 1.554 ( 0.000 -1.919 0.000) 1.919 1.643 ( 0.000 -1.715 0.000) 1.715 1.668 ( 0.000 -1.309 0.000) 1.309 1.754 ( 0.000 2.915 0.000) 2.915 1.772 ( 0.000 4.993 0.000) 4.993 1.854 ( 0.000 0.835 0.000) 0.835 1.867 ( 0.000 0.165 0.000) 0.165 1.884 ( 0.000 -2.526 0.000) 2.526 1.897 ( 0.000 1.353 0.000) 1.353 1.968 ( 0.000 1.899 0.000) 1.899 2.051 ( 0.000 -0.611 0.000) 0.611 2.079 ( 0.000 4.611 0.000) 4.611 2.155 ( 0.000 5.320 0.000) 5.320 2.247 ( 0.000 -2.239 0.000) 2.239 2.318 ( 0.000 -0.698 0.000) 0.698 2.344 ( 0.000 -1.883 0.000) 1.883 2.351 ( 0.000 -1.005 0.000) 1.005 2.375 ( 0.000 0.287 0.000) 0.287 2.424 ( 0.000 -4.339 0.000) 4.339 2.462 ( 0.000 -5.156 0.000) 5.156 2.464 ( 0.000 -1.127 0.000) 1.127 2.583 ( 0.000 2.778 0.000) 2.778 2.611 ( 0.000 0.506 0.000) 0.506 2.619 ( 0.000 2.274 0.000) 2.274 2.710 ( 0.000 -0.640 0.000) 0.640 2.775 ( 0.000 0.710 0.000) 0.710 2.791 ( 0.000 -0.382 0.000) 0.382 2.827 ( 0.000 1.256 0.000) 1.256 2.842 ( 0.000 -0.655 0.000) 0.655 2.885 ( 0.000 0.631 0.000) 0.631 2.910 ( 0.000 0.822 0.000) 0.822 2.955 ( 0.000 -1.332 0.000) 1.332 3.030 ( 0.000 -2.890 0.000) 2.890 3.104 ( 0.000 0.179 0.000) 0.179 3.124 ( 0.000 -0.439 0.000) 0.439 3.153 ( 0.000 1.880 0.000) 1.880 3.195 ( 0.000 -0.299 0.000) 0.299 3.197 ( 0.000 0.088 0.000) 0.088 3.241 ( 0.000 -2.251 0.000) 2.251 3.246 ( 0.000 3.153 0.000) 3.153 3.381 ( 0.000 -3.000 0.000) 3.000 3.888 ( 0.000 0.190 0.000) 0.190 3.909 ( 0.000 -0.738 0.000) 0.738 3.980 ( 0.000 1.358 0.000) 1.358 4.013 ( 0.000 0.210 0.000) 0.210 4.773 ( 0.000 -0.124 0.000) 0.124 4.785 ( 0.000 -0.674 0.000) 0.674 4.849 ( 0.000 0.378 0.000) 0.378 4.862 ( 0.000 -0.123 0.000) 0.123 5.806 ( 0.000 1.448 0.000) 1.448 5.819 ( 0.000 -0.181 0.000) 0.181 5.825 ( 0.000 0.193 0.000) 0.193 5.865 ( 0.000 -0.680 0.000) 0.680 6.425 ( 0.000 -1.134 0.000) 1.134 6.433 ( 0.000 -1.226 0.000) 1.226 6.545 ( 0.000 1.424 0.000) 1.424 6.579 ( 0.000 0.101 0.000) 0.101 7.584 ( 0.000 0.937 0.000) 0.937 7.607 ( 0.000 0.143 0.000) 0.143 7.757 ( 0.000 1.437 0.000) 1.437 7.825 ( 0.000 -1.600 0.000) 1.600 ======================= Grid point 11 (8/44) ======================= q-point: ( 0.25 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.386 ( 2.573 8.425 -0.571) 8.827 0.481 ( 3.503 9.062 -4.401) 10.666 0.538 ( 0.678 -1.051 0.209) 1.268 0.620 ( -3.221 5.307 -1.269) 6.337 0.675 ( -3.876 1.068 0.517) 4.054 0.739 ( 1.457 3.231 1.817) 3.983 0.774 ( -0.558 -0.563 -3.098) 3.198 0.815 ( -2.519 0.960 -0.480) 2.738 0.875 ( 1.637 0.807 -0.313) 1.852 0.892 ( -3.310 -3.510 1.431) 5.032 0.983 ( -0.283 0.163 3.060) 3.078 1.042 ( 2.129 2.534 0.401) 3.334 1.077 ( -0.260 -1.331 1.791) 2.247 1.145 ( -0.922 -0.679 0.869) 1.438 1.171 ( -2.819 -0.652 -1.702) 3.357 1.192 ( -0.898 -3.577 -0.696) 3.753 1.226 ( -1.445 -0.718 1.788) 2.408 1.256 ( -1.666 -1.074 -0.328) 2.009 1.334 ( 1.129 -3.271 -0.479) 3.494 1.354 ( 0.756 -1.049 -0.737) 1.488 1.464 ( 3.048 1.967 -2.508) 4.410 1.516 ( 1.320 0.547 1.796) 2.295 1.566 ( 1.474 -1.048 0.509) 1.879 1.581 ( 1.221 -1.087 0.981) 1.907 1.621 ( -1.722 -1.035 1.116) 2.298 1.688 ( 1.045 -1.859 -0.743) 2.259 1.729 ( -0.872 2.133 -1.406) 2.700 1.777 ( -0.656 2.999 -0.987) 3.224 1.829 ( -0.567 1.750 0.541) 1.917 1.854 ( -0.601 1.706 -0.431) 1.860 1.882 ( -0.199 -0.766 0.150) 0.806 1.898 ( -0.241 -1.602 -0.197) 1.632 1.989 ( 0.726 -0.170 -1.772) 1.923 2.044 ( -0.533 0.008 0.038) 0.534 2.061 ( -0.980 5.236 0.942) 5.410 2.152 ( -0.087 5.786 0.631) 5.821 2.253 ( 0.057 -1.842 -0.017) 1.842 2.304 ( -0.069 0.423 -0.567) 0.710 2.355 ( 1.048 -0.673 -3.564) 3.775 2.362 ( 0.088 -2.281 3.513) 4.190 2.382 ( 0.354 0.418 3.022) 3.071 2.414 ( -0.421 -3.818 -1.647) 4.179 2.454 ( -0.989 -2.359 0.750) 2.666 2.479 ( 0.232 -3.011 -0.310) 3.035 2.569 ( -0.363 1.787 -0.440) 1.876 2.600 ( -0.438 0.319 -1.175) 1.294 2.622 ( -0.107 1.470 1.689) 2.242 2.688 ( -1.332 -0.698 -0.202) 1.517 2.765 ( -0.462 0.900 0.158) 1.024 2.810 ( -0.057 -0.418 -1.353) 1.418 2.820 ( -0.918 0.390 0.753) 1.249 2.848 ( 1.701 -0.167 1.404) 2.212 2.913 ( 2.563 0.603 -0.563) 2.693 2.933 ( 1.276 1.010 0.455) 1.690 2.969 ( 0.700 -0.680 -0.184) 0.994 3.041 ( 0.690 -2.624 0.248) 2.724 3.105 ( 0.008 0.281 0.557) 0.624 3.119 ( -0.263 -0.671 -0.509) 0.883 3.153 ( 0.098 1.677 0.010) 1.680 3.186 ( 0.105 -0.393 -1.213) 1.279 3.198 ( -0.035 -0.840 -0.956) 1.273 3.243 ( 0.681 -1.424 -2.092) 2.621 3.252 ( -0.599 1.951 3.484) 4.038 3.382 ( 0.003 -2.923 0.271) 2.936 3.885 ( -0.054 -0.021 -0.329) 0.334 3.901 ( -0.697 -0.705 0.008) 0.991 3.983 ( 0.221 1.377 0.097) 1.398 4.013 ( -0.078 0.374 0.074) 0.390 4.773 ( 0.013 -0.171 0.156) 0.231 4.786 ( 0.064 -0.719 0.110) 0.730 4.848 ( -0.052 0.424 -0.006) 0.427 4.863 ( 0.047 -0.128 0.017) 0.137 5.786 ( -1.079 1.068 -0.338) 1.555 5.820 ( 0.559 0.304 0.621) 0.889 5.853 ( 1.199 -0.114 0.426) 1.277 5.858 ( -0.481 -0.426 -0.691) 0.943 6.405 ( -0.888 -0.248 -0.029) 0.922 6.456 ( 1.052 -2.157 0.082) 2.402 6.543 ( -0.137 1.273 -0.017) 1.281 6.585 ( 0.472 -0.190 -0.295) 0.588 7.588 ( 0.314 0.846 0.109) 0.909 7.610 ( 0.262 0.126 -0.085) 0.302 7.757 ( 0.165 1.285 -0.001) 1.296 7.805 ( -1.657 -0.678 -0.183) 1.800 ======================= Grid point 12 (9/44) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.477 ( 0.000 7.648 0.000) 7.648 0.483 ( -0.000 5.972 0.000) 5.972 0.561 ( -0.000 5.827 0.000) 5.827 0.575 ( 0.000 2.081 -0.000) 2.081 0.630 ( 0.000 -0.193 -0.000) 0.193 0.710 ( 0.000 1.590 0.000) 1.590 0.747 ( 0.000 0.120 0.000) 0.120 0.794 ( -0.000 0.138 -0.000) 0.138 0.829 ( 0.000 -2.667 0.000) 2.667 0.910 ( -0.000 -0.142 0.000) 0.142 1.039 ( 0.000 0.246 0.000) 0.246 1.041 ( -0.000 -0.413 -0.000) 0.413 1.110 ( 0.000 0.290 0.000) 0.290 1.113 ( 0.000 1.128 -0.000) 1.128 1.152 ( -0.000 -4.496 -0.000) 4.496 1.153 ( 0.000 -0.490 0.000) 0.490 1.216 ( 0.000 -0.085 -0.000) 0.085 1.229 ( 0.000 -2.340 -0.000) 2.340 1.354 ( -0.000 -1.503 -0.000) 1.503 1.354 ( 0.000 -2.149 0.000) 2.149 1.507 ( -0.000 -0.500 0.000) 0.500 1.536 ( 0.000 2.855 -0.000) 2.855 1.585 ( -0.000 -0.204 0.000) 0.204 1.596 ( 0.000 -0.607 -0.000) 0.607 1.600 ( 0.000 0.794 0.000) 0.794 1.683 ( 0.000 -0.896 -0.000) 0.896 1.721 ( 0.000 0.864 0.000) 0.864 1.763 ( 0.000 2.121 0.000) 2.121 1.840 ( -0.000 3.001 -0.000) 3.001 1.843 ( 0.000 0.829 -0.000) 0.829 1.874 ( -0.000 -0.508 -0.000) 0.508 1.904 ( 0.000 -4.259 0.000) 4.259 1.981 ( 0.000 -0.974 0.000) 0.974 2.016 ( 0.000 4.293 0.000) 4.293 2.072 ( 0.000 1.995 -0.000) 1.995 2.158 ( 0.000 6.286 0.000) 6.286 2.247 ( 0.000 -0.962 -0.000) 0.962 2.311 ( 0.000 0.761 0.000) 0.761 2.358 ( -0.000 0.717 0.000) 0.717 2.379 ( 0.000 -2.437 -0.000) 2.437 2.397 ( 0.000 -5.601 -0.000) 5.601 2.400 ( 0.000 0.179 -0.000) 0.179 2.434 ( -0.000 1.163 -0.000) 1.163 2.476 ( 0.000 -3.719 0.000) 3.719 2.568 ( 0.000 1.163 0.000) 1.163 2.591 ( 0.000 -0.403 -0.000) 0.403 2.629 ( 0.000 0.509 -0.000) 0.509 2.673 ( 0.000 -0.730 0.000) 0.730 2.764 ( 0.000 0.065 -0.000) 0.065 2.789 ( 0.000 -0.475 0.000) 0.475 2.820 ( 0.000 1.454 0.000) 1.454 2.877 ( 0.000 -0.551 0.000) 0.551 2.948 ( 0.000 1.925 -0.000) 1.925 2.955 ( -0.000 0.207 -0.000) 0.207 2.960 ( 0.000 0.160 0.000) 0.160 3.049 ( 0.000 -1.762 0.000) 1.762 3.110 ( 0.000 -0.870 -0.000) 0.870 3.114 ( 0.000 -0.164 0.000) 0.164 3.158 ( 0.000 1.605 0.000) 1.605 3.187 ( -0.000 -1.814 -0.000) 1.814 3.190 ( 0.000 -0.964 -0.000) 0.964 3.244 ( 0.000 -2.892 -0.000) 2.892 3.254 ( 0.000 3.224 -0.000) 3.224 3.383 ( -0.000 -2.842 0.000) 2.842 3.887 ( -0.000 -0.398 -0.000) 0.398 3.889 ( 0.000 -0.454 -0.000) 0.454 3.987 ( 0.000 1.324 -0.000) 1.324 4.012 ( 0.000 0.561 -0.000) 0.561 4.774 ( 0.000 -0.195 -0.000) 0.195 4.787 ( 0.000 -0.761 -0.000) 0.761 4.848 ( -0.000 0.465 0.000) 0.465 4.863 ( 0.000 -0.139 -0.000) 0.139 5.773 ( 0.000 1.180 0.000) 1.180 5.835 ( 0.000 -1.196 0.000) 1.196 5.843 ( -0.000 1.325 -0.000) 1.325 5.868 ( 0.000 -0.404 -0.000) 0.404 6.396 ( 0.000 0.106 -0.000) 0.106 6.467 ( 0.000 -2.595 -0.000) 2.595 6.541 ( 0.000 1.176 -0.000) 1.176 6.589 ( 0.000 -0.384 -0.000) 0.384 7.593 ( 0.000 0.710 -0.000) 0.710 7.613 ( 0.000 0.144 -0.000) 0.144 7.769 ( 0.000 0.395 0.000) 0.395 7.774 ( -0.000 0.764 -0.000) 0.764 ======================= Grid point 15 (10/44) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.457 ( 0.000 -3.541 0.000) 3.541 0.457 ( 0.000 3.541 0.000) 3.541 0.695 ( 0.000 -6.475 0.000) 6.475 0.695 ( 0.000 6.475 0.000) 6.475 0.754 ( 0.000 -0.568 0.000) 0.568 0.754 ( 0.000 0.568 0.000) 0.568 0.771 ( 0.000 -0.084 0.000) 0.084 0.771 ( 0.000 0.084 0.000) 0.084 0.877 ( 0.000 -0.708 0.000) 0.708 0.877 ( 0.000 0.708 0.000) 0.708 1.034 ( 0.000 -2.520 0.000) 2.520 1.034 ( 0.000 2.520 0.000) 2.520 1.116 ( 0.000 -4.848 0.000) 4.848 1.116 ( 0.000 4.848 0.000) 4.848 1.163 ( 0.000 -1.129 0.000) 1.129 1.163 ( 0.000 1.129 0.000) 1.129 1.276 ( 0.000 -0.485 0.000) 0.485 1.276 ( 0.000 0.485 0.000) 0.485 1.290 ( 0.000 -3.908 0.000) 3.908 1.290 ( 0.000 3.908 0.000) 3.908 1.482 ( 0.000 -0.293 0.000) 0.293 1.482 ( 0.000 0.293 0.000) 0.293 1.528 ( 0.000 -0.059 0.000) 0.059 1.528 ( 0.000 0.059 0.000) 0.059 1.633 ( 0.000 -1.294 0.000) 1.294 1.633 ( 0.000 1.294 0.000) 1.294 1.821 ( 0.000 -3.224 0.000) 3.224 1.821 ( 0.000 3.224 0.000) 3.224 1.852 ( 0.000 -1.659 0.000) 1.659 1.852 ( 0.000 1.659 0.000) 1.659 1.887 ( 0.000 -1.684 0.000) 1.684 1.887 ( 0.000 1.684 0.000) 1.684 2.010 ( 0.000 -2.421 0.000) 2.421 2.010 ( 0.000 2.421 0.000) 2.421 2.182 ( 0.000 -4.827 0.000) 4.827 2.182 ( 0.000 4.827 0.000) 4.827 2.274 ( 0.000 -6.355 0.000) 6.355 2.274 ( 0.000 6.355 0.000) 6.355 2.316 ( 0.000 -0.646 0.000) 0.646 2.316 ( 0.000 0.646 0.000) 0.646 2.374 ( 0.000 -0.258 0.000) 0.258 2.374 ( 0.000 0.258 0.000) 0.258 2.430 ( 0.000 -1.602 0.000) 1.602 2.430 ( 0.000 1.602 0.000) 1.602 2.613 ( 0.000 -0.527 0.000) 0.527 2.613 ( 0.000 0.527 0.000) 0.527 2.676 ( 0.000 -2.600 0.000) 2.600 2.676 ( 0.000 2.600 0.000) 2.600 2.785 ( 0.000 -0.284 0.000) 0.284 2.785 ( 0.000 0.284 0.000) 0.284 2.834 ( 0.000 -0.093 0.000) 0.093 2.834 ( 0.000 0.093 0.000) 0.093 2.903 ( 0.000 -0.890 0.000) 0.890 2.903 ( 0.000 0.890 0.000) 0.890 2.972 ( 0.000 -2.471 0.000) 2.471 2.972 ( 0.000 2.471 0.000) 2.471 3.114 ( 0.000 -0.638 0.000) 0.638 3.114 ( 0.000 0.638 0.000) 0.638 3.190 ( 0.000 -1.091 0.000) 1.091 3.190 ( 0.000 1.091 0.000) 1.091 3.200 ( 0.000 -1.334 0.000) 1.334 3.200 ( 0.000 1.334 0.000) 1.334 3.314 ( 0.000 -3.514 0.000) 3.514 3.314 ( 0.000 3.514 0.000) 3.514 3.896 ( 0.000 -0.567 0.000) 0.567 3.896 ( 0.000 0.567 0.000) 0.567 4.005 ( 0.000 -0.953 0.000) 0.953 4.005 ( 0.000 0.953 0.000) 0.953 4.774 ( 0.000 -0.303 0.000) 0.303 4.774 ( 0.000 0.303 0.000) 0.303 4.857 ( 0.000 -0.358 0.000) 0.358 4.857 ( 0.000 0.358 0.000) 0.358 5.818 ( 0.000 -0.002 0.000) 0.002 5.818 ( 0.000 0.002 0.000) 0.002 5.843 ( 0.000 -1.374 0.000) 1.374 5.843 ( 0.000 1.374 0.000) 1.374 6.417 ( 0.000 -0.278 0.000) 0.278 6.417 ( 0.000 0.278 0.000) 0.278 6.570 ( 0.000 -0.931 0.000) 0.931 6.570 ( 0.000 0.931 0.000) 0.931 7.602 ( 0.000 -0.669 0.000) 0.669 7.602 ( 0.000 0.669 0.000) 0.669 7.790 ( 0.000 -1.775 0.000) 1.775 7.790 ( 0.000 1.775 0.000) 1.775 ======================= Grid point 17 (11/44) ======================= q-point: ( 0.25 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.489 ( 3.337 -2.665 -0.426) 4.292 0.489 ( 3.337 2.665 -0.426) 4.292 0.656 ( -2.399 -3.757 -1.059) 4.582 0.656 ( -2.399 3.757 -1.059) 4.582 0.724 ( -1.617 -3.109 -2.451) 4.276 0.724 ( -1.617 3.109 -2.451) 4.276 0.789 ( 0.438 -2.734 1.571) 3.183 0.789 ( 0.438 2.734 1.571) 3.183 0.868 ( -1.843 -3.162 -2.018) 4.180 0.868 ( -1.843 3.162 -2.018) 4.180 1.025 ( -0.177 -3.447 2.718) 4.393 1.025 ( -0.177 3.447 2.718) 4.393 1.111 ( -0.808 -2.619 2.098) 3.452 1.111 ( -0.808 2.619 2.098) 3.452 1.151 ( -0.767 -0.834 -0.163) 1.145 1.151 ( -0.767 0.834 -0.163) 1.145 1.243 ( -2.907 -1.312 -0.344) 3.208 1.243 ( -2.907 1.312 -0.344) 3.208 1.302 ( 1.499 -2.421 -0.818) 2.962 1.302 ( 1.499 2.421 -0.818) 2.962 1.510 ( 1.966 -1.835 0.172) 2.695 1.510 ( 1.966 1.835 0.172) 2.695 1.557 ( 2.441 -0.425 -0.386) 2.507 1.557 ( 2.441 0.425 -0.386) 2.507 1.642 ( 0.489 -2.481 0.904) 2.685 1.642 ( 0.489 2.481 0.904) 2.685 1.791 ( -2.024 -3.108 -1.421) 3.972 1.791 ( -2.024 3.108 -1.421) 3.972 1.838 ( -0.603 -0.582 1.386) 1.620 1.838 ( -0.603 0.582 1.386) 1.620 1.892 ( -0.258 -0.937 -1.372) 1.682 1.892 ( -0.258 0.937 -1.372) 1.682 2.010 ( 0.161 -2.229 -1.145) 2.511 2.010 ( 0.161 2.229 -1.145) 2.511 2.182 ( -0.061 -5.700 0.535) 5.725 2.182 ( -0.061 5.700 0.535) 5.725 2.269 ( -0.005 -5.052 -0.215) 5.056 2.269 ( -0.005 5.052 -0.215) 5.056 2.330 ( 0.858 -0.461 1.067) 1.445 2.330 ( 0.858 0.461 1.067) 1.445 2.382 ( -0.376 -0.886 1.356) 1.662 2.382 ( -0.376 0.886 1.356) 1.662 2.435 ( 0.798 -1.911 -0.480) 2.126 2.435 ( 0.798 1.911 -0.480) 2.126 2.596 ( -1.161 -0.785 -0.345) 1.444 2.596 ( -1.161 0.785 -0.345) 1.444 2.662 ( -0.912 -1.864 -0.081) 2.077 2.662 ( -0.912 1.864 -0.081) 2.077 2.787 ( -0.921 -1.318 -0.532) 1.694 2.787 ( -0.921 1.318 -0.532) 1.694 2.833 ( 1.055 -0.921 0.663) 1.550 2.833 ( 1.055 0.921 0.663) 1.550 2.932 ( 1.955 -0.796 0.075) 2.112 2.932 ( 1.955 0.796 0.075) 2.112 2.988 ( 1.135 -2.351 0.250) 2.623 2.988 ( 1.135 2.351 0.250) 2.623 3.112 ( -0.260 -0.290 0.300) 0.491 3.112 ( -0.260 0.290 0.300) 0.491 3.182 ( -0.589 -0.882 -0.729) 1.287 3.182 ( -0.589 0.882 -0.729) 1.287 3.199 ( -0.022 -1.809 -0.280) 1.831 3.199 ( -0.022 1.809 -0.280) 1.831 3.317 ( 0.178 -3.393 0.286) 3.410 3.317 ( 0.178 3.393 0.286) 3.410 3.889 ( -0.444 -0.445 -0.180) 0.653 3.889 ( -0.444 0.445 -0.180) 0.653 4.007 ( 0.136 -0.887 0.108) 0.904 4.007 ( 0.136 0.887 0.108) 0.904 4.775 ( 0.024 -0.320 0.063) 0.327 4.775 ( 0.024 0.320 0.063) 0.327 4.857 ( 0.011 -0.396 0.006) 0.396 4.857 ( 0.011 0.396 0.006) 0.396 5.809 ( -0.550 -1.149 0.049) 1.274 5.809 ( -0.550 1.149 0.049) 1.274 5.854 ( 0.668 -0.328 -0.013) 0.744 5.854 ( 0.668 0.328 -0.013) 0.744 6.418 ( 0.040 -1.428 0.051) 1.430 6.418 ( 0.040 1.428 0.051) 1.430 6.570 ( 0.035 -1.209 -0.128) 1.217 6.570 ( 0.035 1.209 -0.128) 1.217 7.605 ( 0.254 -0.658 -0.045) 0.707 7.605 ( 0.254 0.658 -0.045) 0.707 7.783 ( -0.515 -1.299 -0.004) 1.397 7.783 ( -0.515 1.299 -0.004) 1.397 ======================= Grid point 19 (12/44) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.544 ( 0.000 -0.825 -0.000) 0.825 0.544 ( 0.000 0.825 0.000) 0.825 0.631 ( 0.000 -0.327 0.000) 0.327 0.631 ( 0.000 0.327 -0.000) 0.327 0.683 ( 0.000 -4.793 -0.000) 4.793 0.683 ( -0.000 4.793 0.000) 4.793 0.801 ( 0.000 -0.322 -0.000) 0.322 0.801 ( 0.000 0.322 0.000) 0.322 0.818 ( 0.000 -6.378 -0.000) 6.378 0.818 ( 0.000 6.378 -0.000) 6.378 1.048 ( 0.000 -0.165 0.000) 0.165 1.048 ( 0.000 0.165 -0.000) 0.165 1.104 ( 0.000 -0.340 0.000) 0.340 1.104 ( 0.000 0.340 -0.000) 0.340 1.141 ( 0.000 -1.259 0.000) 1.259 1.141 ( 0.000 1.259 -0.000) 1.259 1.205 ( 0.000 -0.436 -0.000) 0.436 1.205 ( 0.000 0.436 0.000) 0.436 1.318 ( 0.000 -0.014 0.000) 0.014 1.318 ( 0.000 0.014 -0.000) 0.014 1.533 ( 0.000 -2.025 -0.000) 2.025 1.533 ( 0.000 2.025 -0.000) 2.025 1.591 ( 0.000 -0.530 0.000) 0.530 1.591 ( 0.000 0.530 0.000) 0.530 1.648 ( -0.000 -2.778 -0.000) 2.778 1.648 ( 0.000 2.778 0.000) 2.778 1.760 ( 0.000 -2.537 0.000) 2.537 1.760 ( 0.000 2.537 0.000) 2.537 1.850 ( 0.000 -0.362 0.000) 0.362 1.850 ( 0.000 0.362 -0.000) 0.362 1.868 ( 0.000 -0.798 0.000) 0.798 1.868 ( -0.000 0.798 -0.000) 0.798 2.007 ( 0.000 -2.874 -0.000) 2.874 2.007 ( 0.000 2.874 0.000) 2.874 2.183 ( 0.000 -6.206 -0.000) 6.206 2.183 ( 0.000 6.206 0.000) 6.206 2.272 ( 0.000 -4.377 -0.000) 4.377 2.272 ( 0.000 4.377 0.000) 4.377 2.345 ( 0.000 -0.269 0.000) 0.269 2.345 ( 0.000 0.269 0.000) 0.269 2.376 ( 0.000 -1.360 -0.000) 1.360 2.376 ( 0.000 1.360 -0.000) 1.360 2.445 ( 0.000 -0.159 -0.000) 0.159 2.445 ( 0.000 0.159 -0.000) 0.159 2.582 ( 0.000 -0.506 -0.000) 0.506 2.582 ( -0.000 0.506 0.000) 0.506 2.651 ( 0.000 -1.351 0.000) 1.351 2.651 ( 0.000 1.351 0.000) 1.351 2.770 ( 0.000 -0.810 0.000) 0.810 2.770 ( 0.000 0.810 -0.000) 0.810 2.852 ( 0.000 -1.660 -0.000) 1.660 2.852 ( 0.000 1.660 0.000) 1.660 2.956 ( 0.000 -0.418 -0.000) 0.418 2.956 ( 0.000 0.418 -0.000) 0.418 3.003 ( 0.000 -2.617 0.000) 2.617 3.003 ( 0.000 2.617 0.000) 2.617 3.109 ( -0.000 -0.468 0.000) 0.468 3.109 ( 0.000 0.468 -0.000) 0.468 3.171 ( 0.000 -0.233 0.000) 0.233 3.171 ( 0.000 0.233 -0.000) 0.233 3.198 ( 0.000 -1.865 -0.000) 1.865 3.198 ( 0.000 1.865 0.000) 1.865 3.320 ( 0.000 -3.279 0.000) 3.279 3.320 ( 0.000 3.279 -0.000) 3.279 3.883 ( 0.000 -0.047 0.000) 0.047 3.883 ( 0.000 0.047 -0.000) 0.047 4.009 ( 0.000 -0.760 0.000) 0.760 4.009 ( 0.000 0.760 -0.000) 0.760 4.775 ( 0.000 -0.337 0.000) 0.337 4.775 ( 0.000 0.337 0.000) 0.337 4.857 ( 0.000 -0.430 -0.000) 0.430 4.857 ( -0.000 0.430 0.000) 0.430 5.803 ( 0.000 -1.702 0.000) 1.702 5.803 ( 0.000 1.702 0.000) 1.702 5.861 ( 0.000 -0.464 -0.000) 0.464 5.861 ( 0.000 0.464 0.000) 0.464 6.419 ( 0.000 -2.007 -0.000) 2.007 6.419 ( 0.000 2.007 -0.000) 2.007 6.570 ( 0.000 -1.397 -0.000) 1.397 6.570 ( 0.000 1.397 0.000) 1.397 7.608 ( 0.000 -0.622 0.000) 0.622 7.608 ( 0.000 0.622 0.000) 0.622 7.777 ( 0.000 -0.274 0.000) 0.274 7.777 ( 0.000 0.274 0.000) 0.274 ======================= Grid point 35 (13/44) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.237 ( -3.185 0.000 11.305) 11.745 0.278 ( 1.067 0.000 13.040) 13.083 0.437 ( 0.215 0.000 20.291) 20.292 0.526 ( -0.500 0.000 -1.831) 1.898 0.623 ( 0.481 0.000 1.201) 1.294 0.687 ( 2.904 0.000 1.223) 3.152 0.749 ( -1.091 0.000 -4.563) 4.692 0.806 ( -1.375 0.000 -0.409) 1.434 0.907 ( -0.616 0.000 0.927) 1.112 0.981 ( 0.604 0.000 -4.070) 4.114 1.008 ( 3.442 0.000 0.171) 3.446 1.020 ( 2.774 0.000 -4.400) 5.201 1.103 ( -2.751 0.000 -3.855) 4.736 1.108 ( -4.354 0.000 -0.688) 4.408 1.153 ( 0.922 0.000 -4.016) 4.120 1.199 ( 1.293 0.000 -1.791) 2.209 1.228 ( -0.686 0.000 0.062) 0.689 1.326 ( -1.913 0.000 -1.133) 2.223 1.369 ( 0.547 0.000 4.711) 4.743 1.403 ( -1.569 0.000 5.891) 6.096 1.488 ( 0.056 0.000 0.238) 0.244 1.538 ( -0.909 0.000 -1.337) 1.617 1.612 ( 0.573 0.000 3.195) 3.246 1.635 ( 1.744 0.000 -1.787) 2.497 1.655 ( 2.022 0.000 -0.993) 2.253 1.709 ( -2.070 0.000 0.123) 2.074 1.746 ( 0.623 0.000 2.237) 2.322 1.772 ( -2.532 0.000 -1.655) 3.025 1.794 ( 0.505 0.000 0.456) 0.680 1.814 ( -0.245 0.000 1.969) 1.984 1.880 ( 2.577 0.000 2.287) 3.445 1.897 ( -0.682 0.000 2.569) 2.658 1.934 ( 0.716 0.000 -0.037) 0.716 1.938 ( -1.007 0.000 -1.089) 1.483 2.007 ( -0.009 0.000 2.314) 2.314 2.043 ( 0.135 0.000 0.797) 0.808 2.230 ( 1.223 0.000 -5.901) 6.026 2.277 ( -1.172 0.000 -2.991) 3.212 2.349 ( 2.305 0.000 -2.827) 3.647 2.392 ( 1.501 0.000 -1.937) 2.451 2.414 ( 0.046 0.000 0.919) 0.921 2.424 ( -1.769 0.000 -2.299) 2.900 2.512 ( 1.136 0.000 0.533) 1.255 2.529 ( 0.478 0.000 -0.232) 0.532 2.564 ( -2.542 0.000 -0.188) 2.549 2.587 ( -1.038 0.000 0.086) 1.041 2.740 ( 0.381 0.000 3.042) 3.066 2.757 ( 3.455 0.000 -0.267) 3.466 2.768 ( -0.540 0.000 1.545) 1.637 2.815 ( 2.149 0.000 1.535) 2.641 2.833 ( -0.275 0.000 0.850) 0.893 2.858 ( 1.497 0.000 2.148) 2.618 2.867 ( -0.484 0.000 -0.551) 0.733 2.868 ( -10.038 0.000 -0.185) 10.040 2.898 ( -0.071 0.000 0.605) 0.609 3.071 ( 0.896 0.000 -2.700) 2.844 3.085 ( -0.158 0.000 -3.611) 3.615 3.106 ( 1.716 0.000 -2.194) 2.785 3.119 ( 1.463 0.000 -2.040) 2.511 3.135 ( -0.511 0.000 -0.353) 0.621 3.169 ( 0.491 0.000 0.487) 0.692 3.188 ( -0.046 0.000 0.727) 0.729 3.478 ( 0.032 0.000 2.518) 2.518 3.541 ( 1.505 0.000 0.170) 1.515 3.892 ( -0.240 0.000 0.056) 0.246 3.934 ( -0.078 0.000 -0.915) 0.918 3.948 ( -0.373 0.000 0.442) 0.578 3.984 ( 0.338 0.000 -0.299) 0.451 4.811 ( -0.230 0.000 0.454) 0.509 4.841 ( -0.079 0.000 0.130) 0.152 4.851 ( 0.262 0.000 -0.331) 0.422 4.896 ( 0.478 0.000 -0.932) 1.048 5.775 ( 0.071 0.000 0.754) 0.757 5.816 ( -0.760 0.000 -0.165) 0.778 5.875 ( 0.604 0.000 0.784) 0.990 5.930 ( -2.875 0.000 -0.389) 2.901 6.476 ( -1.193 0.000 0.116) 1.199 6.495 ( -2.111 0.000 -0.296) 2.131 6.499 ( 0.972 0.000 0.920) 1.339 6.541 ( -0.142 0.000 -0.070) 0.158 7.570 ( 0.285 0.000 0.563) 0.631 7.593 ( 0.313 0.000 -0.128) 0.339 7.713 ( -0.424 0.000 0.308) 0.524 7.731 ( 1.718 0.000 -0.252) 1.736 ======================= Grid point 36 (14/44) ======================= q-point: ( 0.25 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.249 ( 5.303 0.000 8.115) 9.694 0.348 ( -0.629 0.000 5.284) 5.321 0.517 ( 0.761 0.000 2.075) 2.210 0.624 ( -2.515 0.000 -0.145) 2.519 0.640 ( 0.370 0.000 5.160) 5.173 0.700 ( -5.250 0.000 -0.904) 5.328 0.704 ( 4.246 0.000 4.208) 5.979 0.770 ( 3.123 0.000 0.952) 3.265 0.928 ( -0.980 0.000 0.106) 0.986 1.000 ( -1.695 0.000 -0.621) 1.805 1.003 ( -0.337 0.000 2.033) 2.060 1.005 ( -1.203 0.000 -6.687) 6.795 1.026 ( 3.787 0.000 -3.310) 5.029 1.094 ( 1.253 0.000 -4.237) 4.418 1.166 ( -0.302 0.000 0.363) 0.472 1.176 ( -1.649 0.000 -0.714) 1.797 1.236 ( 0.611 0.000 -1.141) 1.294 1.271 ( -1.906 0.000 1.350) 2.336 1.378 ( -1.896 0.000 4.754) 5.118 1.409 ( -0.261 0.000 3.574) 3.583 1.472 ( -1.673 0.000 0.919) 1.909 1.524 ( 0.889 0.000 -1.805) 2.012 1.625 ( -1.791 0.000 -0.788) 1.957 1.638 ( 0.186 0.000 2.403) 2.410 1.670 ( 0.143 0.000 -0.205) 0.250 1.715 ( 0.784 0.000 -4.024) 4.100 1.732 ( 0.639 0.000 0.984) 1.173 1.754 ( -1.468 0.000 1.588) 2.163 1.776 ( -1.375 0.000 0.021) 1.375 1.817 ( -0.061 0.000 2.237) 2.237 1.859 ( -3.297 0.000 1.685) 3.702 1.905 ( -0.583 0.000 0.314) 0.662 1.919 ( 0.324 0.000 -0.626) 0.705 1.984 ( 2.428 0.000 1.403) 2.805 2.033 ( 0.389 0.000 2.097) 2.133 2.054 ( 0.345 0.000 1.313) 1.357 2.228 ( 1.660 0.000 -4.944) 5.215 2.239 ( -0.436 0.000 -3.293) 3.322 2.359 ( -0.739 0.000 -1.199) 1.408 2.368 ( -1.158 0.000 -3.204) 3.407 2.429 ( 1.724 0.000 -0.492) 1.793 2.439 ( 2.125 0.000 -1.389) 2.539 2.510 ( -0.912 0.000 -1.208) 1.514 2.523 ( -0.424 0.000 1.941) 1.987 2.564 ( -0.696 0.000 -0.716) 0.998 2.570 ( 1.822 0.000 1.606) 2.429 2.739 ( -3.031 0.000 2.896) 4.192 2.747 ( -2.287 0.000 1.402) 2.682 2.753 ( -0.152 0.000 2.444) 2.449 2.778 ( -0.745 0.000 0.669) 1.001 2.809 ( -2.267 0.000 0.664) 2.363 2.849 ( 0.064 0.000 0.149) 0.162 2.859 ( 1.652 0.000 1.386) 2.156 2.923 ( 1.023 0.000 0.106) 1.028 2.945 ( 4.055 0.000 -0.600) 4.099 3.062 ( -0.336 0.000 -2.093) 2.120 3.084 ( 1.265 0.000 -1.946) 2.321 3.121 ( 0.674 0.000 -1.367) 1.524 3.129 ( 0.142 0.000 -0.237) 0.277 3.162 ( 3.884 0.000 -4.729) 6.119 3.188 ( 0.948 0.000 0.167) 0.963 3.196 ( 0.530 0.000 -0.830) 0.985 3.478 ( -1.130 0.000 1.938) 2.244 3.480 ( -5.610 0.000 2.114) 5.995 3.892 ( 0.260 0.000 0.141) 0.296 3.932 ( -1.164 0.000 0.573) 1.297 3.933 ( 0.488 0.000 -0.910) 1.032 3.981 ( -0.391 0.000 -0.234) 0.456 4.807 ( -0.472 0.000 0.454) 0.655 4.839 ( -0.159 0.000 0.074) 0.176 4.851 ( -2.569 0.000 1.259) 2.861 4.855 ( 0.198 0.000 -0.256) 0.324 5.777 ( -0.449 0.000 1.372) 1.444 5.797 ( -0.657 0.000 -0.140) 0.671 5.867 ( -1.723 0.000 1.468) 2.264 5.891 ( 0.295 0.000 0.793) 0.846 6.449 ( -1.103 0.000 0.424) 1.182 6.506 ( 1.318 0.000 -1.435) 1.948 6.530 ( 1.137 0.000 0.757) 1.366 6.554 ( 1.183 0.000 -0.006) 1.183 7.584 ( 0.607 0.000 0.089) 0.613 7.597 ( 0.002 0.000 -0.146) 0.146 7.708 ( -0.118 0.000 0.259) 0.285 7.751 ( 0.420 0.000 -1.112) 1.189 ======================= Grid point 37 (15/44) ======================= q-point: (-0.50 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.301 ( -4.169 0.000 1.323) 4.374 0.412 ( -2.619 0.000 0.342) 2.642 0.531 ( 4.365 0.000 2.436) 4.999 0.556 ( 0.065 0.000 0.741) 0.744 0.617 ( -1.917 0.000 -1.847) 2.662 0.619 ( -0.805 0.000 0.241) 0.840 0.765 ( -2.295 0.000 2.634) 3.494 0.798 ( -2.266 0.000 -0.721) 2.378 0.883 ( 2.052 0.000 -2.602) 3.314 0.953 ( -9.211 0.000 0.285) 9.215 0.975 ( 1.329 0.000 -5.882) 6.031 1.045 ( 3.896 0.000 2.888) 4.850 1.096 ( 0.947 0.000 -1.031) 1.400 1.113 ( 5.585 0.000 2.738) 6.220 1.158 ( 1.068 0.000 0.604) 1.227 1.182 ( 0.225 0.000 2.006) 2.019 1.226 ( -0.960 0.000 0.001) 0.960 1.290 ( 2.341 0.000 0.828) 2.483 1.353 ( -2.360 0.000 3.597) 4.302 1.411 ( -0.991 0.000 2.183) 2.397 1.479 ( 1.419 0.000 0.632) 1.553 1.539 ( 1.081 0.000 0.230) 1.105 1.585 ( -1.112 0.000 -0.769) 1.352 1.630 ( -2.123 0.000 1.681) 2.708 1.669 ( 0.065 0.000 -2.724) 2.725 1.704 ( -2.069 0.000 0.150) 2.075 1.705 ( 0.711 0.000 -0.923) 1.165 1.763 ( -0.682 0.000 0.491) 0.840 1.765 ( 1.219 0.000 2.008) 2.349 1.829 ( 0.035 0.000 1.498) 1.498 1.836 ( 0.867 0.000 0.092) 0.871 1.877 ( -2.041 0.000 -0.234) 2.054 1.939 ( 1.299 0.000 0.160) 1.308 1.996 ( -1.469 0.000 -0.381) 1.517 2.033 ( -0.866 0.000 1.531) 1.759 2.059 ( -0.615 0.000 0.978) 1.156 2.225 ( 0.481 0.000 -2.938) 2.977 2.262 ( 3.491 0.000 -3.923) 5.252 2.330 ( -0.867 0.000 -1.780) 1.980 2.347 ( 0.589 0.000 -2.639) 2.704 2.453 ( -0.117 0.000 -1.655) 1.659 2.458 ( 1.033 0.000 0.233) 1.059 2.506 ( 0.608 0.000 -0.118) 0.620 2.515 ( -1.031 0.000 1.218) 1.595 2.564 ( 0.418 0.000 0.919) 1.010 2.625 ( 2.581 0.000 1.682) 3.081 2.698 ( -3.124 0.000 2.105) 3.767 2.706 ( -1.808 0.000 0.842) 1.995 2.760 ( -0.150 0.000 0.560) 0.580 2.765 ( -0.589 0.000 0.735) 0.942 2.790 ( 0.034 0.000 2.636) 2.636 2.850 ( -0.095 0.000 0.150) 0.177 2.882 ( -0.234 0.000 0.962) 0.990 2.934 ( 0.161 0.000 0.019) 0.163 3.012 ( 2.842 0.000 0.733) 2.935 3.058 ( 0.831 0.000 -1.238) 1.491 3.094 ( 0.401 0.000 -1.525) 1.577 3.121 ( 0.248 0.000 -2.781) 2.793 3.133 ( 0.189 0.000 -0.030) 0.191 3.178 ( -0.774 0.000 -1.982) 2.128 3.197 ( -0.129 0.000 -0.730) 0.741 3.225 ( 3.260 0.000 -4.621) 5.655 3.388 ( -4.241 0.000 3.511) 5.506 3.460 ( -1.020 0.000 1.234) 1.601 3.906 ( 0.951 0.000 0.482) 1.066 3.913 ( -0.963 0.000 0.433) 1.056 3.943 ( 0.693 0.000 -0.642) 0.945 3.970 ( -0.373 0.000 -0.474) 0.603 4.800 ( -0.361 0.000 1.112) 1.169 4.825 ( -0.893 0.000 0.978) 1.325 4.837 ( -0.017 0.000 0.057) 0.060 4.855 ( -0.024 0.000 -0.424) 0.425 5.775 ( -0.350 0.000 1.360) 1.405 5.795 ( 0.411 0.000 0.330) 0.527 5.861 ( 0.128 0.000 1.383) 1.389 5.891 ( -0.557 0.000 0.277) 0.622 6.441 ( 0.070 0.000 0.717) 0.720 6.515 ( 0.623 0.000 -1.465) 1.592 6.542 ( -0.421 0.000 0.534) 0.680 6.581 ( 1.204 0.000 0.168) 1.215 7.584 ( -0.491 0.000 -0.594) 0.771 7.593 ( -0.185 0.000 -0.407) 0.447 7.712 ( 0.206 0.000 0.588) 0.623 7.752 ( 0.216 0.000 -0.674) 0.708 ======================= Grid point 38 (16/44) ======================= q-point: (-0.25 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.241 ( -3.397 0.000 8.929) 9.553 0.243 ( -8.442 0.000 4.359) 9.501 0.528 ( -8.988 0.000 9.517) 13.091 0.539 ( 0.007 0.000 -2.738) 2.738 0.630 ( -2.401 0.000 3.677) 4.391 0.640 ( 1.298 0.000 1.026) 1.654 0.770 ( 1.062 0.000 -0.542) 1.192 0.778 ( 1.622 0.000 -0.749) 1.787 0.871 ( 6.688 0.000 -4.058) 7.823 0.922 ( 1.452 0.000 -1.821) 2.329 0.988 ( 2.357 0.000 -4.770) 5.320 1.040 ( -4.413 0.000 -0.705) 4.469 1.132 ( 2.459 0.000 2.027) 3.187 1.156 ( -0.794 0.000 -1.476) 1.676 1.180 ( 0.178 0.000 -1.174) 1.188 1.184 ( -1.114 0.000 -0.161) 1.125 1.232 ( 0.475 0.000 2.068) 2.121 1.337 ( -0.262 0.000 2.842) 2.854 1.341 ( 1.305 0.000 -1.350) 1.878 1.404 ( -1.059 0.000 4.255) 4.385 1.491 ( -0.354 0.000 0.573) 0.674 1.561 ( -0.540 0.000 -0.902) 1.051 1.588 ( -0.822 0.000 3.609) 3.701 1.589 ( 1.979 0.000 -0.858) 2.157 1.650 ( -0.055 0.000 -2.592) 2.592 1.715 ( 1.608 0.000 1.558) 2.240 1.737 ( 1.340 0.000 -0.166) 1.350 1.764 ( 0.890 0.000 0.994) 1.334 1.783 ( -0.301 0.000 1.153) 1.191 1.833 ( -1.352 0.000 1.386) 1.936 1.847 ( -0.311 0.000 -0.449) 0.546 1.862 ( 1.963 0.000 1.615) 2.542 1.949 ( -1.920 0.000 -0.926) 2.132 1.955 ( -0.278 0.000 0.935) 0.976 2.019 ( -1.432 0.000 1.657) 2.190 2.044 ( -0.771 0.000 0.520) 0.930 2.228 ( 1.588 0.000 -4.642) 4.906 2.290 ( 0.729 0.000 -2.615) 2.715 2.328 ( 1.743 0.000 -3.206) 3.649 2.363 ( 1.924 0.000 -1.750) 2.601 2.428 ( -1.494 0.000 -0.209) 1.508 2.466 ( -0.625 0.000 -0.185) 0.652 2.495 ( -0.551 0.000 -0.896) 1.052 2.519 ( 0.551 0.000 0.082) 0.557 2.587 ( 0.658 0.000 2.854) 2.928 2.628 ( -3.144 0.000 0.127) 3.146 2.685 ( 0.344 0.000 1.327) 1.371 2.699 ( 1.931 0.000 3.370) 3.885 2.762 ( 0.002 0.000 1.571) 1.571 2.769 ( 0.564 0.000 1.565) 1.664 2.824 ( 1.536 0.000 1.400) 2.078 2.847 ( -0.059 0.000 0.430) 0.434 2.865 ( -1.607 0.000 1.227) 2.022 2.927 ( -1.107 0.000 0.043) 1.108 3.055 ( -0.288 0.000 -3.720) 3.731 3.074 ( 0.508 0.000 -1.856) 1.924 3.081 ( -0.412 0.000 -2.480) 2.514 3.095 ( -0.113 0.000 -2.796) 2.799 3.138 ( -1.653 0.000 -2.287) 2.821 3.138 ( 0.199 0.000 0.408) 0.453 3.178 ( -1.063 0.000 -0.892) 1.387 3.214 ( -2.027 0.000 -3.157) 3.751 3.412 ( 4.960 0.000 6.685) 8.324 3.460 ( 0.240 0.000 1.875) 1.891 3.899 ( -0.534 0.000 0.207) 0.572 3.932 ( 1.194 0.000 0.894) 1.492 3.943 ( -0.316 0.000 -0.635) 0.710 3.973 ( 0.797 0.000 -0.553) 0.970 4.812 ( 0.155 0.000 0.833) 0.848 4.827 ( 1.770 0.000 2.829) 3.337 4.839 ( 0.155 0.000 0.112) 0.191 4.852 ( -0.053 0.000 -0.496) 0.499 5.774 ( -0.291 0.000 0.642) 0.704 5.813 ( 0.847 0.000 0.564) 1.017 5.876 ( -0.793 0.000 0.009) 0.793 5.893 ( 2.398 0.000 2.863) 3.735 6.458 ( 1.151 0.000 0.780) 1.390 6.521 ( -1.749 0.000 0.329) 1.779 6.521 ( 0.600 0.000 -1.433) 1.554 6.590 ( -0.841 0.000 -1.399) 1.632 7.570 ( -0.448 0.000 0.016) 0.448 7.590 ( 0.130 0.000 -0.367) 0.389 7.717 ( -0.104 0.000 0.614) 0.622 7.741 ( -1.160 0.000 -1.519) 1.911 ======================= Grid point 39 (17/44) ======================= q-point: ( 0.00 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.197 ( -1.209 2.742 7.426) 8.008 0.302 ( -3.718 5.682 8.078) 10.553 0.530 ( -2.528 3.764 3.466) 5.708 0.588 ( 2.258 3.803 4.432) 6.262 0.668 ( 0.702 4.480 3.101) 5.494 0.718 ( 0.795 0.585 1.786) 2.040 0.764 ( 0.975 3.206 -1.045) 3.510 0.791 ( -3.418 -1.513 -0.953) 3.858 0.886 ( 3.490 -1.085 -1.806) 4.076 0.924 ( -0.632 -6.155 -3.487) 7.103 0.998 ( 2.227 -1.137 -3.287) 4.130 1.008 ( -1.582 0.980 1.309) 2.275 1.070 ( 0.651 2.800 -1.802) 3.393 1.121 ( -0.495 -1.038 -3.597) 3.776 1.149 ( 1.509 -0.482 -1.777) 2.381 1.234 ( -0.583 -0.119 -2.319) 2.394 1.271 ( -2.017 2.298 -0.205) 3.064 1.340 ( 1.663 -0.882 3.873) 4.306 1.357 ( -2.218 1.012 0.585) 2.507 1.412 ( -2.464 -0.452 4.552) 5.196 1.475 ( -0.412 -2.581 0.844) 2.746 1.494 ( 0.858 -1.860 -0.624) 2.142 1.589 ( 0.851 -0.016 1.786) 1.979 1.610 ( 2.812 -2.600 -1.385) 4.073 1.654 ( 1.835 -0.463 -1.771) 2.592 1.693 ( -1.171 -1.651 0.414) 2.065 1.711 ( -2.565 -0.778 1.365) 3.008 1.759 ( -0.276 -1.262 2.140) 2.500 1.829 ( -1.787 2.165 -0.860) 2.936 1.846 ( -0.258 2.082 0.755) 2.230 1.877 ( 1.675 -0.116 -0.559) 1.770 1.926 ( -2.252 1.581 1.633) 3.200 1.941 ( 2.279 -1.190 1.061) 2.781 1.985 ( 0.675 3.690 -0.598) 3.799 2.028 ( -0.616 3.956 0.651) 4.056 2.069 ( 0.122 2.345 1.035) 2.566 2.240 ( 0.960 0.630 -4.896) 5.029 2.274 ( -0.997 -0.882 -4.352) 4.551 2.313 ( 1.793 -1.929 -0.920) 2.790 2.397 ( 0.448 -0.569 0.324) 0.793 2.422 ( -1.064 -0.533 -1.926) 2.264 2.440 ( 0.122 1.686 0.074) 1.692 2.504 ( 0.475 -0.727 -0.480) 0.993 2.517 ( 1.074 -1.043 -0.618) 1.620 2.553 ( -1.206 -0.411 1.380) 1.878 2.578 ( -1.640 -0.061 -0.484) 1.711 2.716 ( -0.171 -4.014 4.681) 6.169 2.739 ( 1.243 0.012 1.712) 2.116 2.768 ( 1.513 0.427 0.478) 1.644 2.805 ( 0.981 0.881 2.455) 2.787 2.820 ( -2.991 -0.994 0.618) 3.212 2.850 ( 0.358 0.283 0.491) 0.670 2.878 ( 1.554 1.035 0.327) 1.896 2.899 ( -0.994 0.333 0.965) 1.425 2.935 ( -2.209 1.795 -2.752) 3.959 3.067 ( 1.824 -2.299 -3.659) 4.691 3.089 ( -0.394 0.860 -1.270) 1.583 3.106 ( -0.767 0.903 -1.415) 1.845 3.116 ( 0.892 0.829 -1.322) 1.797 3.133 ( 0.260 -0.320 -0.909) 0.999 3.174 ( 0.552 0.258 -0.710) 0.936 3.195 ( -0.226 0.607 -0.159) 0.667 3.435 ( 0.231 -6.255 5.423) 8.282 3.456 ( -0.002 -2.040 2.097) 2.926 3.889 ( -0.319 -0.167 0.142) 0.387 3.927 ( -0.111 -0.699 -0.009) 0.708 3.953 ( 0.002 0.907 -0.045) 0.908 3.994 ( 0.266 0.826 -0.486) 0.994 4.803 ( -0.254 -0.714 0.726) 1.049 4.831 ( 0.085 -2.651 2.168) 3.425 4.842 ( -0.023 0.104 0.008) 0.106 4.856 ( 0.198 -0.105 -0.502) 0.549 5.783 ( -0.071 0.870 0.571) 1.043 5.819 ( -0.799 0.201 -0.071) 0.827 5.864 ( 0.806 -1.852 1.538) 2.538 5.879 ( -1.148 -1.008 0.975) 1.812 6.464 ( -1.392 -1.396 0.383) 2.009 6.477 ( 0.752 -1.292 1.320) 1.994 6.510 ( -0.044 0.982 -0.564) 1.133 6.558 ( -0.422 1.005 -0.617) 1.252 7.576 ( 0.076 0.630 0.661) 0.916 7.600 ( 0.096 0.561 0.009) 0.569 7.732 ( -0.335 1.163 -0.020) 1.211 7.791 ( 0.708 2.671 -2.946) 4.039 ======================= Grid point 40 (18/44) ======================= q-point: ( 0.25 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.281 ( 5.384 2.331 6.857) 9.024 0.351 ( 3.631 2.249 6.455) 7.740 0.477 ( -1.975 1.294 0.580) 2.431 0.629 ( -4.284 -2.210 0.149) 4.823 0.652 ( -3.688 0.362 -1.360) 3.948 0.701 ( 0.277 1.613 0.124) 1.642 0.713 ( -0.641 0.756 0.047) 0.992 0.826 ( 1.728 1.964 -0.302) 2.633 0.875 ( 0.964 -4.008 0.900) 4.220 0.940 ( -4.323 -0.002 -1.406) 4.546 1.010 ( 4.671 0.913 2.111) 5.207 1.030 ( 2.239 1.478 1.406) 3.029 1.050 ( -0.816 0.910 -5.075) 5.220 1.122 ( 2.120 0.123 -3.484) 4.080 1.149 ( -1.560 -0.702 0.977) 1.970 1.216 ( -0.830 0.168 -2.099) 2.263 1.235 ( -1.730 2.312 1.273) 3.156 1.309 ( -2.006 1.994 0.213) 2.837 1.357 ( -1.096 -1.760 3.778) 4.309 1.401 ( -0.195 -0.541 3.401) 3.450 1.469 ( -0.032 -1.157 0.323) 1.202 1.518 ( 1.166 0.173 -0.676) 1.359 1.623 ( 0.908 -0.942 1.925) 2.327 1.624 ( -1.340 -0.329 0.210) 1.396 1.648 ( -0.949 -2.180 -0.700) 2.478 1.694 ( 0.995 0.195 -1.019) 1.437 1.719 ( 2.189 -0.715 0.397) 2.337 1.736 ( -2.637 -2.294 0.724) 3.569 1.783 ( -1.520 1.061 -0.256) 1.872 1.839 ( 0.413 1.953 1.493) 2.493 1.876 ( -2.402 0.450 1.459) 2.846 1.923 ( 0.906 1.428 -0.003) 1.691 1.980 ( -0.939 3.176 -0.565) 3.360 1.994 ( 1.453 -1.213 0.211) 1.905 2.019 ( 0.117 2.454 -0.075) 2.458 2.074 ( -0.065 1.903 1.788) 2.611 2.222 ( 0.368 -0.349 -4.176) 4.207 2.252 ( 0.513 1.143 -3.406) 3.629 2.336 ( 0.602 -1.371 -0.464) 1.567 2.384 ( -0.870 1.776 -1.761) 2.647 2.410 ( 0.476 -1.772 -0.880) 2.035 2.452 ( 0.974 0.440 -0.171) 1.082 2.507 ( 0.168 -3.316 -0.435) 3.349 2.523 ( -1.168 0.061 -0.763) 1.397 2.537 ( -0.824 0.337 1.078) 1.398 2.565 ( 1.386 -0.037 1.199) 1.833 2.708 ( -1.159 -2.051 2.337) 3.318 2.737 ( -2.745 -1.200 2.491) 3.896 2.766 ( -0.738 0.750 1.596) 1.911 2.791 ( -0.117 1.128 0.482) 1.232 2.821 ( -1.902 0.728 0.574) 2.116 2.869 ( 1.275 1.064 1.354) 2.143 2.885 ( 0.099 1.332 -0.980) 1.657 2.930 ( 2.482 0.392 0.710) 2.611 2.938 ( 2.078 0.519 -0.827) 2.296 3.070 ( -0.498 0.602 -1.436) 1.635 3.086 ( 1.183 -1.546 -3.336) 3.862 3.106 ( 1.037 -0.318 -1.018) 1.487 3.129 ( 0.912 0.525 -0.665) 1.245 3.152 ( 2.363 -0.468 -1.603) 2.894 3.184 ( 0.534 -0.517 -1.330) 1.523 3.195 ( 0.409 0.126 -0.672) 0.797 3.418 ( -3.562 -4.523 3.946) 6.980 3.457 ( -0.898 -2.018 1.683) 2.776 3.887 ( 0.141 -0.341 0.192) 0.416 3.922 ( -0.631 -0.682 0.380) 1.004 3.950 ( 0.170 1.310 -0.471) 1.402 3.992 ( -0.224 0.894 -0.455) 1.028 4.799 ( -0.479 -0.625 0.733) 1.076 4.826 ( -1.073 -1.662 1.446) 2.450 4.841 ( -0.112 0.154 -0.035) 0.193 4.857 ( 0.174 0.102 -0.432) 0.476 5.776 ( -0.865 0.157 0.898) 1.256 5.812 ( 0.143 1.188 0.166) 1.208 5.857 ( -0.891 -0.559 0.723) 1.276 5.885 ( 0.381 -0.825 0.839) 1.237 6.432 ( -1.285 -1.095 0.809) 1.872 6.508 ( 0.921 -0.687 0.332) 1.196 6.517 ( 0.754 -0.381 -0.266) 0.886 6.565 ( 1.076 0.725 -0.550) 1.409 7.584 ( 0.271 0.287 0.355) 0.531 7.604 ( 0.146 0.587 0.045) 0.607 7.732 ( 0.342 1.555 0.267) 1.614 7.773 ( -0.989 1.581 -1.585) 2.447 ======================= Grid point 41 (19/44) ======================= q-point: (-0.50 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.337 ( -4.020 4.596 0.012) 6.106 0.435 ( -5.313 0.187 1.098) 5.428 0.473 ( 8.046 2.033 2.805) 8.760 0.550 ( -0.622 -1.418 -1.908) 2.457 0.637 ( -3.242 0.210 -0.903) 3.372 0.667 ( 6.324 3.089 2.043) 7.328 0.760 ( 0.221 -2.004 1.654) 2.608 0.804 ( -0.907 3.005 -2.332) 3.910 0.842 ( -2.012 -2.425 -0.622) 3.212 0.941 ( -6.991 -1.236 -0.689) 7.132 0.971 ( 3.161 -3.061 0.616) 4.443 1.026 ( -0.038 1.893 -3.457) 3.942 1.115 ( 1.407 -0.747 -0.687) 1.735 1.132 ( 0.979 2.069 -0.926) 2.469 1.167 ( -0.650 0.914 2.689) 2.914 1.182 ( 0.801 -1.884 1.271) 2.409 1.230 ( 0.468 1.358 2.181) 2.612 1.294 ( 0.519 -0.931 1.728) 2.030 1.371 ( -0.071 2.023 1.838) 2.734 1.407 ( -0.174 -0.882 2.175) 2.353 1.477 ( 0.608 -0.596 -1.429) 1.663 1.529 ( -0.120 0.120 0.842) 0.859 1.586 ( -1.670 0.058 -1.027) 1.961 1.623 ( -1.620 -1.573 1.251) 2.582 1.632 ( -1.032 -2.038 -0.761) 2.408 1.695 ( 0.577 0.061 0.103) 0.589 1.717 ( 0.961 0.925 1.007) 1.671 1.752 ( 0.853 -0.130 1.934) 2.118 1.791 ( 0.348 2.293 -0.302) 2.339 1.832 ( -0.315 0.110 -0.114) 0.353 1.882 ( 0.490 1.043 2.180) 2.466 1.900 ( -1.286 2.788 -0.440) 3.102 1.967 ( 0.048 1.176 -1.348) 1.789 2.004 ( 0.203 -0.450 -0.267) 0.561 2.024 ( 0.062 1.760 -0.179) 1.770 2.067 ( -1.774 1.282 1.380) 2.588 2.232 ( 1.558 -0.166 -3.250) 3.608 2.253 ( 1.484 0.605 -2.646) 3.093 2.333 ( -0.172 0.356 -1.310) 1.368 2.368 ( 0.179 1.041 -1.580) 1.900 2.418 ( 0.495 -2.264 -0.106) 2.320 2.473 ( 0.583 -0.137 1.420) 1.541 2.492 ( -0.331 -2.380 -1.471) 2.818 2.510 ( -0.125 -0.131 -1.131) 1.145 2.542 ( 0.292 -0.347 2.068) 2.117 2.608 ( 1.782 -1.651 1.742) 2.989 2.676 ( -2.793 -1.582 1.177) 3.419 2.711 ( -0.964 0.063 1.241) 1.572 2.760 ( -0.693 0.095 0.661) 0.963 2.778 ( -0.575 1.088 0.757) 1.445 2.813 ( 0.323 1.738 2.146) 2.780 2.871 ( -1.144 0.917 0.002) 1.467 2.891 ( 0.415 1.345 -0.177) 1.419 2.945 ( -0.451 0.755 0.046) 0.880 2.995 ( 2.438 -1.450 0.645) 2.909 3.064 ( 0.564 0.124 -0.516) 0.774 3.083 ( 0.055 -1.167 -3.223) 3.428 3.117 ( 0.588 0.542 -0.760) 1.103 3.139 ( 0.187 -0.230 -0.829) 0.880 3.168 ( -0.532 -0.226 -1.661) 1.758 3.195 ( 0.291 -0.558 -1.626) 1.744 3.206 ( 2.260 -1.027 -2.515) 3.534 3.363 ( -3.110 -1.977 4.022) 5.455 3.444 ( -0.824 -1.627 1.114) 2.137 3.899 ( 0.788 -0.530 0.409) 1.034 3.908 ( -0.764 -0.422 0.571) 1.043 3.956 ( 0.354 1.107 -0.481) 1.258 3.984 ( -0.105 1.162 -0.653) 1.337 4.794 ( -0.372 -0.478 1.085) 1.242 4.815 ( -0.631 -0.847 0.932) 1.408 4.839 ( 0.014 0.191 -0.054) 0.199 4.857 ( 0.048 0.124 -0.507) 0.524 5.772 ( 0.076 0.046 1.163) 1.167 5.810 ( -0.342 1.048 -0.101) 1.107 5.858 ( 0.427 -0.151 1.076) 1.167 5.885 ( -0.564 -0.606 0.327) 0.890 6.423 ( -0.054 -1.223 1.032) 1.601 6.515 ( 0.302 0.047 -0.999) 1.045 6.526 ( -0.363 -1.534 0.623) 1.695 6.584 ( 0.821 0.247 -0.201) 0.881 7.584 ( -0.340 0.297 -0.064) 0.456 7.604 ( -0.093 0.925 -0.089) 0.934 7.740 ( -0.057 2.011 0.046) 2.012 7.758 ( 0.555 0.549 -0.411) 0.882 ======================= Grid point 42 (20/44) ======================= q-point: (-0.25 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.268 ( -4.152 5.971 1.483) 7.422 0.318 ( -4.089 6.249 4.567) 8.753 0.546 ( -0.112 2.543 2.450) 3.533 0.585 ( -1.721 1.857 -0.526) 2.586 0.634 ( 3.568 1.365 4.182) 5.664 0.714 ( -6.154 3.735 3.534) 8.019 0.737 ( 1.685 1.040 -1.525) 2.500 0.802 ( 1.207 0.200 1.447) 1.895 0.863 ( 3.545 -0.702 -4.185) 5.529 0.891 ( 4.058 -1.720 -2.395) 5.016 1.001 ( -0.424 -4.739 -0.213) 4.763 1.011 ( 0.299 -0.086 -1.839) 1.865 1.076 ( -2.499 2.173 -2.523) 4.163 1.134 ( 1.289 -2.656 -2.556) 3.905 1.159 ( -1.282 -0.769 0.953) 1.773 1.243 ( 0.563 1.546 -0.142) 1.652 1.264 ( 3.222 0.920 4.295) 5.448 1.310 ( -0.958 -2.169 0.781) 2.496 1.371 ( 0.327 1.876 -0.277) 1.924 1.419 ( -0.519 0.379 3.721) 3.777 1.472 ( -0.081 -2.076 -0.763) 2.213 1.513 ( -1.915 -2.243 0.975) 3.106 1.565 ( 0.950 -1.558 -1.612) 2.435 1.590 ( -1.300 0.183 1.983) 2.378 1.631 ( 1.121 -1.624 -1.925) 2.757 1.714 ( -0.435 0.047 0.851) 0.957 1.741 ( 0.309 -0.138 1.233) 1.278 1.761 ( -1.453 -0.086 1.437) 2.045 1.799 ( 2.297 2.079 -0.124) 3.100 1.838 ( 0.516 2.135 0.984) 2.407 1.869 ( -0.015 0.538 -0.401) 0.671 1.920 ( 0.490 1.086 1.776) 2.138 1.967 ( -0.487 2.816 -1.488) 3.222 1.980 ( -1.583 1.392 -0.482) 2.163 2.027 ( 0.328 1.785 0.698) 1.944 2.054 ( 0.231 1.873 1.663) 2.516 2.237 ( 1.450 0.223 -4.788) 5.008 2.280 ( 1.587 -0.643 -1.050) 2.009 2.316 ( -0.426 -0.569 -3.803) 3.869 2.379 ( 1.075 -0.537 0.022) 1.202 2.426 ( 0.292 0.342 0.490) 0.665 2.463 ( -1.274 -1.982 -0.997) 2.558 2.497 ( 0.481 1.598 -0.685) 1.804 2.507 ( 0.450 -0.860 -0.896) 1.321 2.562 ( 0.267 -1.468 3.164) 3.498 2.605 ( -2.079 -1.836 -0.197) 2.781 2.669 ( 0.740 -1.992 3.760) 4.319 2.704 ( 0.736 0.839 0.392) 1.183 2.763 ( 0.322 0.250 1.622) 1.672 2.780 ( -0.134 0.993 1.107) 1.493 2.836 ( 0.968 0.449 1.273) 1.661 2.847 ( -1.081 0.560 1.156) 1.678 2.886 ( -0.850 1.501 -0.144) 1.731 2.919 ( -1.822 -0.407 -0.013) 1.867 3.010 ( -1.533 -2.810 -2.682) 4.176 3.058 ( 0.188 -1.591 -1.875) 2.466 3.091 ( 1.316 0.785 -0.573) 1.635 3.118 ( -0.499 1.175 -1.240) 1.780 3.126 ( -0.432 -0.395 -0.994) 1.154 3.146 ( -0.507 0.360 -2.556) 2.630 3.180 ( -0.556 0.146 -1.391) 1.505 3.212 ( -0.732 -0.047 -1.706) 1.857 3.371 ( 1.594 -2.739 6.196) 6.959 3.443 ( 0.113 -1.677 1.572) 2.301 3.896 ( -0.480 -0.219 0.297) 0.605 3.922 ( 0.759 -0.759 0.583) 1.222 3.953 ( -0.169 0.900 -0.450) 1.020 3.988 ( 0.591 1.130 -0.618) 1.417 4.800 ( 0.202 -0.912 1.522) 1.785 4.812 ( 0.011 -0.873 1.443) 1.687 4.841 ( 0.148 0.158 -0.020) 0.218 4.855 ( 0.082 0.175 -0.577) 0.608 5.781 ( 0.027 0.713 0.602) 0.933 5.814 ( 0.887 -0.059 0.526) 1.033 5.861 ( -1.047 -1.035 0.884) 1.717 5.881 ( 0.217 -0.397 0.931) 1.036 6.439 ( 1.058 -1.355 1.128) 2.057 6.505 ( -1.639 -1.452 0.630) 2.279 6.516 ( 0.118 0.010 -1.118) 1.124 6.584 ( -0.972 0.008 -0.374) 1.042 7.576 ( -0.333 0.664 0.358) 0.825 7.601 ( -0.105 0.851 -0.154) 0.871 7.738 ( -0.204 0.999 0.295) 1.062 7.776 ( 1.540 2.264 -1.956) 3.365 ======================= Grid point 43 (21/44) ======================= q-point: ( 0.00 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 62 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.397 ( -1.885 12.478 -3.450) 13.083 0.423 ( -2.908 5.463 4.418) 7.604 0.585 ( -1.567 -2.140 4.200) 4.968 0.625 ( 0.060 3.989 -1.125) 4.145 0.699 ( 1.678 1.082 -2.085) 2.886 0.754 ( -1.966 -1.484 -1.722) 3.005 0.776 ( -1.814 1.079 1.598) 2.647 0.820 ( 0.198 -0.252 -2.691) 2.710 0.846 ( -0.419 2.167 1.739) 2.810 0.883 ( 2.844 -2.117 -1.248) 3.759 0.988 ( 1.984 1.725 -0.932) 2.789 1.047 ( 0.952 2.150 2.074) 3.136 1.102 ( 1.365 -0.143 -0.063) 1.374 1.121 ( 1.605 0.241 -2.788) 3.226 1.175 ( -1.139 -1.574 -2.917) 3.505 1.184 ( -0.268 1.534 1.201) 1.967 1.258 ( 0.622 -2.275 0.680) 2.454 1.313 ( -1.150 -2.021 2.066) 3.111 1.359 ( -0.490 -2.045 1.422) 2.539 1.379 ( -1.318 -0.832 3.426) 3.764 1.453 ( -3.069 0.357 1.402) 3.393 1.470 ( 1.945 -1.022 0.226) 2.209 1.561 ( 1.560 -1.593 0.796) 2.368 1.570 ( 0.500 -1.599 0.784) 1.849 1.642 ( 1.472 -0.530 -0.205) 1.578 1.683 ( -1.493 -1.246 1.333) 2.358 1.730 ( 0.972 3.447 -2.735) 4.506 1.763 ( -2.366 1.936 0.785) 3.157 1.852 ( -0.091 -0.657 -0.963) 1.169 1.857 ( 0.526 -1.730 -1.675) 2.465 1.878 ( -0.804 1.175 -0.280) 1.450 1.905 ( 0.128 -1.137 1.245) 1.691 1.967 ( -1.392 2.507 0.116) 2.870 2.070 ( -1.064 -1.048 0.469) 1.565 2.079 ( 0.481 5.078 -0.612) 5.137 2.143 ( 0.792 4.887 -0.420) 4.969 2.239 ( 0.016 -1.842 -4.987) 5.316 2.259 ( 1.752 1.117 -1.949) 2.848 2.287 ( 0.480 -1.144 1.923) 2.288 2.375 ( 0.820 -2.054 0.881) 2.380 2.395 ( -0.408 -0.589 -1.452) 1.619 2.445 ( 0.104 -1.245 2.509) 2.803 2.474 ( 0.188 -2.990 0.847) 3.113 2.494 ( -0.858 -1.565 0.164) 1.792 2.573 ( -0.568 2.509 -0.204) 2.580 2.589 ( 0.186 1.265 -1.087) 1.678 2.657 ( 0.115 -1.149 3.084) 3.293 2.731 ( 0.059 -1.390 1.059) 1.748 2.779 ( -0.135 0.917 0.646) 1.130 2.804 ( -0.147 -0.220 1.237) 1.265 2.833 ( 0.398 1.162 0.278) 1.259 2.847 ( 0.500 -0.516 0.453) 0.849 2.881 ( -0.786 -0.346 -0.267) 0.900 2.909 ( -0.281 0.035 -0.160) 0.325 2.954 ( 0.580 0.764 0.140) 0.970 3.016 ( 0.648 -2.248 -1.625) 2.848 3.107 ( -0.464 0.553 -0.180) 0.744 3.118 ( 0.226 0.469 -0.004) 0.521 3.132 ( 0.013 0.655 -2.777) 2.853 3.145 ( 0.293 0.910 -0.575) 1.116 3.179 ( 0.109 0.532 -1.466) 1.564 3.209 ( -0.244 0.490 -1.279) 1.391 3.348 ( -0.545 -2.249 4.728) 5.264 3.403 ( -0.118 -2.975 1.612) 3.385 3.889 ( -0.406 0.244 0.232) 0.528 3.913 ( -0.130 -0.739 0.228) 0.784 3.977 ( 0.207 1.337 -0.222) 1.371 4.007 ( 0.244 0.238 -0.596) 0.686 4.789 ( -0.251 -0.487 1.138) 1.263 4.798 ( -0.134 -0.924 1.236) 1.549 4.846 ( 0.059 0.242 -0.278) 0.373 4.856 ( 0.188 -0.104 -0.581) 0.620 5.807 ( -0.397 1.375 0.223) 1.449 5.821 ( -0.613 0.052 0.151) 0.633 5.838 ( 1.429 -0.652 0.953) 1.837 5.865 ( -0.732 -0.860 -0.021) 1.130 6.438 ( -0.630 -0.823 1.174) 1.566 6.451 ( 0.034 -1.159 1.574) 1.955 6.534 ( 0.291 1.223 -1.010) 1.612 6.568 ( -0.168 -0.082 -1.038) 1.055 7.594 ( -0.157 1.006 0.852) 1.328 7.612 ( -0.134 0.391 0.373) 0.557 7.760 ( -0.121 1.510 0.316) 1.547 7.809 ( 0.173 -0.362 -1.183) 1.249 ======================= Grid point 44 (22/44) ======================= q-point: ( 0.25 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.397 ( 3.184 8.943 0.350) 9.500 0.443 ( 3.173 5.478 3.430) 7.200 0.578 ( -3.615 4.073 -2.794) 6.121 0.589 ( 1.221 1.220 4.237) 4.575 0.653 ( -4.767 -0.463 -3.757) 6.087 0.699 ( -0.061 0.644 -1.483) 1.618 0.752 ( -5.123 0.742 -1.886) 5.509 0.805 ( 1.760 -1.007 -0.291) 2.049 0.846 ( 1.315 -1.396 -0.884) 2.112 0.917 ( -1.785 -3.127 1.247) 3.810 1.027 ( 2.834 1.880 1.446) 3.696 1.078 ( -2.685 2.634 0.152) 3.764 1.092 ( 1.148 1.868 0.506) 2.250 1.125 ( 0.166 0.518 -2.434) 2.494 1.139 ( 0.046 -0.126 -1.887) 1.891 1.188 ( -1.829 -2.072 2.002) 3.413 1.258 ( -1.005 -0.082 0.393) 1.082 1.293 ( -2.231 -2.198 2.773) 4.184 1.342 ( -0.042 -1.192 0.390) 1.255 1.386 ( -0.152 -2.362 2.927) 3.765 1.439 ( 1.194 0.079 1.653) 2.041 1.520 ( 2.295 -0.970 -0.611) 2.565 1.581 ( 0.100 -1.863 -0.523) 1.938 1.597 ( 0.896 -1.176 0.897) 1.729 1.651 ( -0.148 1.169 1.774) 2.130 1.693 ( -1.012 -1.036 1.812) 2.320 1.724 ( 0.138 1.153 0.642) 1.327 1.742 ( 1.003 3.678 -2.358) 4.483 1.813 ( -0.423 1.312 -1.119) 1.776 1.866 ( 0.178 -1.021 -0.326) 1.086 1.877 ( -0.459 0.460 -0.445) 0.787 1.905 ( -0.029 -2.102 1.780) 2.755 1.967 ( 0.897 -0.217 -0.665) 1.137 2.027 ( -2.305 0.063 -2.288) 3.248 2.078 ( -0.004 3.625 0.251) 3.634 2.156 ( 0.399 5.461 0.210) 5.480 2.225 ( 0.503 0.327 -2.296) 2.373 2.273 ( 0.786 0.727 -3.554) 3.712 2.317 ( 1.344 -1.515 1.788) 2.701 2.374 ( -1.049 -0.393 -0.466) 1.214 2.395 ( 0.678 -2.191 -0.122) 2.297 2.446 ( -1.889 -0.628 0.222) 2.003 2.463 ( -0.070 -0.390 1.255) 1.316 2.487 ( -0.287 -2.445 0.484) 2.509 2.563 ( -0.532 2.106 -0.940) 2.367 2.580 ( -0.152 0.980 0.681) 1.203 2.671 ( 0.091 -1.429 2.480) 2.864 2.706 ( -2.361 -1.778 1.035) 3.131 2.775 ( -0.923 0.258 0.898) 1.313 2.806 ( 0.031 -0.310 1.007) 1.054 2.833 ( -1.021 0.535 0.481) 1.249 2.866 ( 0.977 -0.759 -0.202) 1.253 2.901 ( 3.104 0.928 -0.257) 3.250 2.941 ( 1.818 0.493 0.458) 1.939 2.965 ( 0.199 1.110 -0.117) 1.133 3.025 ( 1.081 -2.889 -2.324) 3.862 3.092 ( -0.391 1.175 -1.340) 1.824 3.111 ( -0.013 0.330 -0.212) 0.393 3.143 ( 0.942 0.220 -1.292) 1.615 3.153 ( 0.812 0.453 0.260) 0.965 3.175 ( 0.198 -0.025 -1.660) 1.672 3.201 ( 0.169 0.167 -1.470) 1.489 3.348 ( -1.639 -1.827 4.156) 4.827 3.404 ( -0.509 -2.914 1.420) 3.282 3.884 ( -0.134 0.078 0.278) 0.318 3.906 ( -0.592 -0.839 0.377) 1.094 3.980 ( 0.242 1.468 -0.310) 1.519 4.008 ( 0.063 0.410 -0.570) 0.704 4.788 ( -0.365 -0.386 0.999) 1.132 4.799 ( -0.329 -0.964 1.054) 1.465 4.845 ( 0.018 0.303 -0.284) 0.415 4.857 ( 0.189 -0.141 -0.541) 0.590 5.787 ( -0.962 0.931 0.404) 1.399 5.835 ( 1.001 0.536 0.706) 1.337 5.845 ( -1.002 -0.583 -0.560) 1.288 5.865 ( 0.741 -0.713 0.626) 1.204 6.419 ( -1.162 0.036 1.323) 1.761 6.473 ( 0.643 -2.031 1.485) 2.597 6.530 ( 0.049 1.160 -1.057) 1.570 6.571 ( 0.803 -0.282 -1.047) 1.350 7.597 ( 0.032 0.902 0.681) 1.131 7.615 ( 0.201 0.359 0.476) 0.630 7.761 ( 0.172 1.325 0.423) 1.401 7.792 ( -1.145 0.203 -0.830) 1.428 ======================= Grid point 45 (23/44) ======================= q-point: (-0.50 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 62 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.470 ( -1.370 6.720 0.382) 6.869 0.511 ( 2.800 5.445 1.423) 6.286 0.541 ( 1.676 5.636 -2.498) 6.388 0.560 ( 0.763 2.052 -2.786) 3.543 0.630 ( -3.215 -0.821 -0.062) 3.319 0.715 ( 7.282 1.898 2.270) 7.860 0.723 ( 2.803 -1.575 0.508) 3.255 0.820 ( -2.418 1.023 2.454) 3.594 0.839 ( 0.111 -1.603 -2.279) 2.788 0.888 ( -0.877 -3.506 0.285) 3.625 0.973 ( -4.711 3.705 -3.531) 6.956 1.071 ( -1.504 1.048 -2.814) 3.358 1.091 ( -1.576 -0.610 -0.142) 1.696 1.132 ( 1.765 -0.988 0.618) 2.115 1.140 ( -0.138 -1.669 2.838) 3.296 1.180 ( 1.603 -0.529 0.808) 1.871 1.227 ( -2.087 -0.778 2.634) 3.450 1.268 ( -0.501 -1.460 1.695) 2.292 1.357 ( 0.240 -3.281 0.370) 3.311 1.398 ( -0.010 -0.365 2.247) 2.276 1.468 ( 0.528 -0.461 -1.606) 1.753 1.540 ( 0.436 -1.390 -0.287) 1.484 1.572 ( -0.695 0.287 -1.786) 1.938 1.594 ( -1.023 0.821 -0.092) 1.315 1.628 ( -3.114 0.565 2.243) 3.879 1.693 ( 1.766 -0.600 1.734) 2.547 1.748 ( 0.899 1.929 1.765) 2.765 1.771 ( 1.536 1.624 0.765) 2.362 1.826 ( -2.126 -0.050 -1.041) 2.367 1.842 ( 2.409 1.824 -0.310) 3.037 1.886 ( -0.292 0.150 0.458) 0.564 1.905 ( -0.803 -3.094 0.552) 3.244 1.990 ( 1.341 0.274 0.077) 1.371 2.002 ( 2.161 2.826 -0.681) 3.622 2.077 ( -0.728 2.249 0.485) 2.413 2.142 ( -1.397 5.883 -1.173) 6.160 2.236 ( 0.996 0.498 -1.433) 1.815 2.264 ( 0.787 -0.281 -4.163) 4.246 2.329 ( -1.755 -4.293 -1.081) 4.762 2.358 ( 0.464 2.110 0.313) 2.183 2.400 ( -0.202 0.433 0.947) 1.061 2.413 ( -0.200 -4.857 -0.542) 4.891 2.467 ( -0.975 -1.166 1.113) 1.884 2.495 ( 0.905 -0.661 1.293) 1.711 2.560 ( 0.982 1.105 -1.042) 1.809 2.584 ( -0.317 0.091 1.320) 1.361 2.654 ( -1.919 -0.470 0.640) 2.077 2.699 ( 0.401 -1.289 1.732) 2.196 2.765 ( -0.279 0.499 0.534) 0.782 2.799 ( -0.448 0.668 0.780) 1.121 2.840 ( 0.556 0.196 1.907) 1.996 2.867 ( -1.065 -0.775 -0.711) 1.497 2.930 ( 0.108 2.038 -1.367) 2.456 2.956 ( -1.129 0.504 0.166) 1.247 2.971 ( 0.811 -0.593 0.520) 1.132 3.031 ( 0.467 -2.377 -2.130) 3.225 3.086 ( 0.440 0.671 -0.842) 1.164 3.115 ( 0.239 -0.665 -0.283) 0.762 3.143 ( 0.026 0.640 -0.729) 0.970 3.166 ( 0.288 -0.156 -1.795) 1.825 3.184 ( 1.174 -0.025 -0.790) 1.416 3.203 ( 0.732 0.090 -1.086) 1.312 3.332 ( -1.673 -0.580 3.824) 4.214 3.399 ( -0.571 -2.623 1.147) 2.919 3.890 ( 0.489 -0.282 0.433) 0.711 3.897 ( -0.368 -0.554 0.577) 0.880 3.982 ( 0.002 1.343 -0.357) 1.390 4.005 ( 0.058 0.619 -0.655) 0.903 4.785 ( -0.311 -0.257 1.014) 1.091 4.797 ( -0.355 -0.794 0.895) 1.248 4.845 ( 0.073 0.337 -0.300) 0.457 4.857 ( 0.107 -0.144 -0.582) 0.609 5.782 ( 0.174 0.869 0.723) 1.143 5.823 ( -0.785 -0.106 -0.626) 1.009 5.858 ( 0.818 0.128 0.779) 1.137 5.870 ( -0.486 -0.653 0.195) 0.837 6.411 ( -0.309 0.256 1.408) 1.464 6.482 ( -0.465 -2.466 1.267) 2.811 6.529 ( 0.284 1.232 -1.081) 1.663 6.581 ( 0.573 -0.672 -0.773) 1.173 7.599 ( -0.234 1.037 0.593) 1.217 7.620 ( -0.062 0.426 0.510) 0.668 7.767 ( -0.682 0.729 -0.063) 1.000 7.775 ( 0.835 0.736 -0.012) 1.113 ======================= Grid point 46 (24/44) ======================= q-point: (-0.25 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.440 ( -1.920 7.125 3.862) 8.329 0.478 ( -1.833 9.951 -4.750) 11.178 0.579 ( 0.360 -1.466 2.927) 3.294 0.611 ( 2.052 3.332 -1.247) 4.107 0.652 ( 3.821 -0.024 -0.782) 3.900 0.746 ( -0.738 2.089 1.383) 2.612 0.819 ( 0.926 0.287 0.808) 1.262 0.828 ( -1.305 -1.047 -0.189) 1.684 0.838 ( 1.324 1.656 0.207) 2.130 0.870 ( -1.279 1.296 -1.502) 2.360 0.921 ( 4.827 -0.617 -1.736) 5.167 1.029 ( 0.042 -0.054 -1.970) 1.971 1.079 ( -0.793 -1.315 1.961) 2.490 1.105 ( 0.587 -0.083 -2.644) 2.710 1.180 ( -0.339 -2.282 0.482) 2.357 1.208 ( 0.556 1.713 0.348) 1.834 1.234 ( 0.820 -2.918 1.385) 3.332 1.292 ( 1.638 -0.871 2.937) 3.474 1.354 ( -0.619 -3.399 1.466) 3.753 1.398 ( -1.025 -0.986 1.572) 2.119 1.456 ( -0.234 0.057 -0.831) 0.865 1.518 ( -3.353 0.453 0.788) 3.474 1.541 ( -0.162 0.361 -1.114) 1.182 1.581 ( -1.005 -1.026 -0.183) 1.448 1.609 ( 1.170 -0.077 0.358) 1.226 1.713 ( -1.252 -1.651 1.926) 2.828 1.749 ( -1.725 1.976 -0.569) 2.684 1.788 ( -0.203 1.952 0.038) 1.963 1.811 ( 2.174 -0.687 -0.473) 2.329 1.869 ( -0.510 -0.192 0.519) 0.752 1.886 ( 0.802 1.604 -0.401) 1.838 1.901 ( -0.029 -1.028 1.051) 1.470 2.024 ( -3.605 1.826 0.147) 4.043 2.041 ( 2.772 3.111 -0.266) 4.175 2.056 ( 2.021 2.597 1.011) 3.443 2.132 ( 0.618 4.763 -0.540) 4.834 2.239 ( 1.117 0.270 -3.342) 3.534 2.265 ( 0.668 -1.819 -4.701) 5.085 2.285 ( -1.572 -1.772 1.319) 2.711 2.366 ( -0.035 -0.849 -0.207) 0.874 2.402 ( 0.410 -1.910 -0.468) 2.009 2.421 ( 0.641 -2.469 1.011) 2.744 2.463 ( 0.037 -2.268 1.713) 2.842 2.510 ( -0.469 -1.340 1.225) 1.875 2.577 ( 0.236 -0.033 -0.106) 0.261 2.581 ( 0.682 2.221 -0.786) 2.453 2.641 ( -0.117 0.079 2.076) 2.081 2.712 ( 0.557 -0.397 0.967) 1.184 2.773 ( 0.643 0.817 1.000) 1.442 2.803 ( -0.051 1.202 0.050) 1.204 2.830 ( -1.159 -1.012 0.077) 1.541 2.855 ( -0.464 -0.437 1.990) 2.089 2.909 ( -1.990 0.935 -0.638) 2.289 2.928 ( -0.716 0.996 -0.117) 1.232 2.964 ( -1.186 -1.288 -0.730) 1.897 3.021 ( -0.285 -1.951 -1.622) 2.554 3.099 ( 0.731 0.223 0.355) 0.843 3.117 ( 0.249 -0.450 -0.635) 0.817 3.143 ( 0.115 1.016 -0.733) 1.258 3.155 ( -0.295 0.517 -2.525) 2.594 3.186 ( -0.013 0.558 -1.409) 1.515 3.215 ( 0.439 0.101 -0.864) 0.975 3.330 ( -0.413 -0.885 4.510) 4.615 3.397 ( -0.173 -2.701 1.345) 3.022 3.893 ( -0.143 -0.008 0.416) 0.440 3.907 ( 0.541 -0.650 0.466) 0.966 3.977 ( -0.134 1.345 -0.389) 1.407 4.005 ( 0.242 0.400 -0.633) 0.787 4.786 ( -0.158 -0.364 1.222) 1.285 4.796 ( -0.221 -0.703 0.995) 1.238 4.845 ( 0.136 0.283 -0.292) 0.429 4.856 ( 0.093 -0.108 -0.617) 0.633 5.799 ( 0.891 0.828 0.715) 1.411 5.813 ( 0.169 0.089 -0.028) 0.193 5.849 ( -1.465 -0.236 -0.005) 1.483 5.871 ( 0.042 -0.691 0.510) 0.860 6.421 ( 0.556 -0.195 1.435) 1.552 6.469 ( -1.371 -1.967 1.225) 2.693 6.530 ( 0.443 1.284 -1.118) 1.759 6.581 ( -0.324 -0.590 -0.736) 0.998 7.595 ( -0.368 1.143 0.800) 1.443 7.616 ( -0.434 0.470 0.370) 0.739 7.760 ( -0.100 1.179 0.291) 1.219 7.797 ( 1.320 -0.047 -0.767) 1.528 ======================= Grid point 47 (25/44) ======================= q-point: ( 0.00 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.511 ( -1.330 -3.938 4.545) 6.159 0.511 ( -1.330 3.938 4.545) 6.159 0.623 ( -1.829 -8.695 -5.306) 10.349 0.623 ( -1.829 8.695 -5.306) 10.349 0.714 ( 1.327 -3.278 -0.960) 3.665 0.714 ( 1.327 3.278 -0.960) 3.665 0.804 ( -0.619 -2.385 -0.478) 2.510 0.804 ( -0.619 2.385 -0.478) 2.510 0.864 ( -1.219 -0.772 0.313) 1.476 0.864 ( -1.219 0.772 0.313) 1.476 1.050 ( 2.830 -2.434 0.751) 3.808 1.050 ( 2.830 2.434 0.751) 3.808 1.105 ( 1.700 -1.495 -1.287) 2.605 1.105 ( 1.700 1.495 -1.287) 2.605 1.157 ( 0.237 -3.293 -0.022) 3.302 1.157 ( 0.237 3.293 -0.022) 3.302 1.310 ( -0.895 -0.732 1.623) 1.993 1.310 ( -0.895 0.732 1.623) 1.993 1.321 ( -1.312 -2.690 2.262) 3.752 1.321 ( -1.312 2.690 2.262) 3.752 1.462 ( -0.558 -0.311 0.246) 0.684 1.462 ( -0.558 0.311 0.246) 0.684 1.550 ( 0.046 -0.718 1.391) 1.566 1.550 ( 0.046 0.718 1.391) 1.566 1.650 ( 0.508 -1.478 1.352) 2.066 1.650 ( 0.508 1.478 1.352) 2.066 1.791 ( 1.500 -2.231 -2.503) 3.673 1.791 ( 1.500 2.231 -2.503) 3.673 1.830 ( -1.140 -1.665 -1.456) 2.488 1.830 ( -1.140 1.665 -1.456) 2.488 1.891 ( -0.777 -0.462 -0.051) 0.905 1.891 ( -0.777 0.462 -0.051) 0.905 2.021 ( -1.930 -2.857 0.331) 3.464 2.021 ( -1.930 2.857 0.331) 3.464 2.182 ( 0.912 -4.358 -1.998) 4.880 2.182 ( 0.912 4.358 -1.998) 4.880 2.233 ( 0.400 -3.728 -1.260) 3.956 2.233 ( 0.400 3.728 -1.260) 3.956 2.307 ( 1.580 -3.831 1.030) 4.270 2.307 ( 1.580 3.831 1.030) 4.270 2.419 ( 0.413 -2.279 1.753) 2.905 2.419 ( 0.413 2.279 1.753) 2.905 2.448 ( -0.822 -2.107 1.779) 2.877 2.448 ( -0.822 2.107 1.779) 2.877 2.605 ( 0.102 -0.651 -0.613) 0.900 2.605 ( 0.102 0.651 -0.613) 0.900 2.682 ( -0.450 -3.009 0.383) 3.067 2.682 ( -0.450 3.009 0.383) 3.067 2.799 ( -0.374 -0.620 1.050) 1.276 2.799 ( -0.374 0.620 1.050) 1.276 2.839 ( 0.409 -0.386 0.395) 0.687 2.839 ( 0.409 0.386 0.395) 0.687 2.893 ( -0.079 -1.361 -0.852) 1.607 2.893 ( -0.079 1.361 -0.852) 1.607 2.978 ( 0.278 -1.566 0.285) 1.616 2.978 ( 0.278 1.566 0.285) 1.616 3.118 ( 0.247 -0.410 0.397) 0.621 3.118 ( 0.247 0.410 0.397) 0.621 3.147 ( 0.104 -0.560 -2.312) 2.381 3.147 ( 0.104 0.560 -2.312) 2.381 3.200 ( -0.356 -1.233 -0.742) 1.483 3.200 ( -0.356 1.233 -0.742) 1.483 3.349 ( -0.345 -1.949 2.440) 3.142 3.349 ( -0.345 1.949 2.440) 3.142 3.898 ( -0.306 -0.624 0.265) 0.744 3.898 ( -0.306 0.624 0.265) 0.744 4.000 ( 0.256 -0.841 -0.418) 0.974 4.000 ( 0.256 0.841 -0.418) 0.974 4.787 ( -0.215 -0.260 1.051) 1.104 4.787 ( -0.215 0.260 1.051) 1.104 4.852 ( 0.138 -0.280 -0.495) 0.585 4.852 ( 0.138 0.280 -0.495) 0.585 5.823 ( -0.040 -0.078 0.394) 0.404 5.823 ( -0.040 0.078 0.394) 0.404 5.843 ( -0.001 -1.190 -0.061) 1.191 5.843 ( -0.001 1.190 -0.061) 1.191 6.434 ( -0.297 -0.387 1.529) 1.605 6.434 ( -0.297 0.387 1.529) 1.605 6.556 ( 0.123 -0.945 -1.187) 1.523 6.556 ( 0.123 0.945 -1.187) 1.523 7.611 ( -0.255 -0.512 0.770) 0.959 7.611 ( -0.255 0.512 0.770) 0.959 7.790 ( 0.007 -1.359 0.018) 1.359 7.790 ( 0.007 1.359 0.018) 1.359 ======================= Grid point 49 (26/44) ======================= q-point: ( 0.25 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.526 ( 0.660 -3.630 3.258) 4.922 0.526 ( 0.660 3.630 3.258) 4.922 0.585 ( 1.320 -6.814 -3.765) 7.896 0.585 ( 1.320 6.814 -3.765) 7.896 0.709 ( -2.506 -4.053 -0.191) 4.769 0.709 ( -2.506 4.053 -0.191) 4.769 0.762 ( -0.532 -3.648 -3.122) 4.831 0.762 ( -0.532 3.648 -3.122) 4.831 0.852 ( -1.154 -2.682 1.318) 3.203 0.852 ( -1.154 2.682 1.318) 3.203 1.081 ( 0.260 -2.657 2.286) 3.514 1.081 ( 0.260 2.657 2.286) 3.514 1.112 ( -0.247 -1.457 -1.922) 2.424 1.112 ( -0.247 1.457 -1.922) 2.424 1.161 ( -0.777 -1.609 0.318) 1.815 1.161 ( -0.777 1.609 0.318) 1.815 1.267 ( -3.159 -1.701 1.764) 3.998 1.267 ( -3.159 1.701 1.764) 3.998 1.323 ( 0.481 -2.066 1.891) 2.842 1.323 ( 0.481 2.066 1.891) 2.842 1.476 ( 1.461 -2.610 -0.820) 3.102 1.476 ( 1.461 2.610 -0.820) 3.102 1.577 ( 1.817 -0.847 1.201) 2.337 1.577 ( 1.817 0.847 1.201) 2.337 1.675 ( -0.049 -1.015 1.996) 2.240 1.675 ( -0.049 1.015 1.996) 2.240 1.770 ( -1.087 -2.642 -0.686) 2.938 1.770 ( -1.087 2.642 -0.686) 2.938 1.831 ( 1.413 -2.812 -2.267) 3.878 1.831 ( 1.413 2.812 -2.267) 3.878 1.881 ( -0.351 -0.983 0.671) 1.241 1.881 ( -0.351 0.983 0.671) 1.241 1.990 ( -0.504 -2.331 -1.042) 2.603 1.990 ( -0.504 2.331 -1.042) 2.603 2.181 ( 0.109 -5.167 -1.521) 5.387 2.181 ( 0.109 5.167 -1.521) 5.387 2.248 ( 1.073 -2.856 -0.399) 3.077 2.248 ( 1.073 2.856 -0.399) 3.077 2.322 ( -0.329 -3.466 -0.704) 3.552 2.322 ( -0.329 3.466 -0.704) 3.552 2.414 ( -1.189 -2.590 1.482) 3.213 2.414 ( -1.189 2.590 1.482) 3.213 2.462 ( 0.405 -1.018 1.876) 2.172 2.462 ( 0.405 1.018 1.876) 2.172 2.593 ( -0.655 -0.426 0.132) 0.792 2.593 ( -0.655 0.426 0.132) 0.792 2.668 ( -0.930 -1.556 0.265) 1.832 2.668 ( -0.930 1.556 0.265) 1.832 2.786 ( -0.937 -0.972 0.612) 1.483 2.786 ( -0.937 0.972 0.612) 1.483 2.848 ( 0.432 -0.962 0.446) 1.145 2.848 ( 0.432 0.962 0.446) 1.145 2.931 ( 3.068 -1.539 -0.369) 3.452 2.931 ( 3.068 1.539 -0.369) 3.452 2.984 ( 0.093 -1.170 -0.515) 1.282 2.984 ( 0.093 1.170 -0.515) 1.282 3.112 ( -0.650 -0.572 -0.402) 0.954 3.112 ( -0.650 0.572 -0.402) 0.954 3.148 ( 0.668 -0.548 -1.077) 1.381 3.148 ( 0.668 0.548 -1.077) 1.381 3.191 ( -0.003 -1.046 -0.751) 1.288 3.191 ( -0.003 1.046 -0.751) 1.288 3.352 ( -0.557 -1.906 2.264) 3.011 3.352 ( -0.557 1.906 2.264) 3.011 3.891 ( -0.443 -0.620 0.332) 0.831 3.891 ( -0.443 0.620 0.332) 0.831 4.004 ( 0.228 -0.778 -0.412) 0.910 4.004 ( 0.228 0.778 -0.412) 0.910 4.787 ( -0.276 -0.299 0.970) 1.052 4.787 ( -0.276 0.299 0.970) 1.052 4.852 ( 0.131 -0.333 -0.485) 0.603 4.852 ( 0.131 0.333 -0.485) 0.603 5.812 ( -0.684 -1.491 0.205) 1.653 5.812 ( -0.684 1.491 0.205) 1.653 5.855 ( 0.692 -0.557 0.090) 0.893 5.855 ( 0.692 0.557 0.090) 0.893 6.436 ( -0.357 -1.505 1.542) 2.184 6.436 ( -0.357 1.505 1.542) 2.184 6.555 ( 0.365 -1.139 -1.175) 1.677 6.555 ( 0.365 1.139 -1.175) 1.677 7.613 ( 0.076 -0.526 0.780) 0.944 7.613 ( 0.076 0.526 0.780) 0.944 7.784 ( -0.483 -0.873 0.081) 1.001 7.784 ( -0.483 0.873 0.081) 1.001 ======================= Grid point 51 (27/44) ======================= q-point: (-0.50 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.555 ( 1.251 -1.738 0.462) 2.191 0.555 ( 1.251 1.738 0.462) 2.191 0.600 ( -0.786 -2.736 -2.491) 3.782 0.600 ( -0.786 2.736 -2.491) 3.782 0.683 ( 2.269 -3.828 -0.625) 4.493 0.683 ( 2.269 3.828 -0.625) 4.493 0.771 ( 3.126 -4.143 -1.640) 5.443 0.771 ( 3.126 4.143 -1.640) 5.443 0.835 ( -1.285 -0.951 2.570) 3.027 0.835 ( -1.285 0.951 2.570) 3.027 1.046 ( -3.606 -2.609 -0.737) 4.511 1.046 ( -3.606 2.609 -0.737) 4.511 1.102 ( -1.213 -0.903 -0.766) 1.695 1.102 ( -1.213 0.903 -0.766) 1.695 1.156 ( 0.830 -2.615 1.211) 2.999 1.156 ( 0.830 2.615 1.211) 2.999 1.233 ( -0.552 -1.831 2.371) 3.046 1.233 ( -0.552 1.831 2.371) 3.046 1.343 ( 0.253 -2.810 1.431) 3.164 1.343 ( 0.253 2.810 1.431) 3.164 1.492 ( 0.748 -2.496 -1.595) 3.055 1.492 ( 0.748 2.496 -1.595) 3.055 1.593 ( -1.377 -0.778 -0.539) 1.671 1.593 ( -1.377 0.778 -0.539) 1.671 1.665 ( -0.357 -2.147 1.767) 2.804 1.665 ( -0.357 2.147 1.767) 2.804 1.788 ( 0.982 -1.104 1.392) 2.030 1.788 ( 0.982 1.104 1.392) 2.030 1.827 ( -0.572 -1.152 -0.825) 1.528 1.827 ( -0.572 1.152 -0.825) 1.528 1.888 ( 0.822 -0.500 0.547) 1.107 1.888 ( 0.822 0.500 0.547) 1.107 2.006 ( 2.172 -1.733 0.196) 2.786 2.006 ( 2.172 1.733 0.196) 2.786 2.173 ( -0.270 -6.098 -1.639) 6.320 2.173 ( -0.270 6.098 -1.639) 6.320 2.257 ( 0.114 -2.396 -0.883) 2.556 2.257 ( 0.114 2.396 -0.883) 2.556 2.296 ( -1.231 -3.876 -2.479) 4.763 2.296 ( -1.231 3.876 -2.479) 4.763 2.401 ( -0.719 -1.264 1.709) 2.244 2.401 ( -0.719 1.264 1.709) 2.244 2.468 ( -0.369 -1.487 1.410) 2.082 2.468 ( -0.369 1.487 1.410) 2.082 2.584 ( -0.233 -0.866 -0.423) 0.992 2.584 ( -0.233 0.866 -0.423) 0.992 2.665 ( 0.340 -1.607 1.271) 2.077 2.665 ( 0.340 1.607 1.271) 2.077 2.786 ( 0.353 -1.536 1.409) 2.114 2.786 ( 0.353 1.536 1.409) 2.114 2.847 ( -0.651 -1.143 -0.559) 1.429 2.847 ( -0.651 1.143 -0.559) 1.429 2.962 ( -0.991 -0.717 0.183) 1.236 2.962 ( -0.991 0.717 0.183) 1.236 2.983 ( 0.906 -2.260 -1.323) 2.771 2.983 ( 0.906 2.260 -1.323) 2.771 3.101 ( -0.039 -0.770 -0.439) 0.887 3.101 ( -0.039 0.770 -0.439) 0.887 3.156 ( 0.582 -0.727 -0.811) 1.235 3.156 ( 0.582 0.727 -0.811) 1.235 3.195 ( 0.615 -0.775 -0.516) 1.116 3.195 ( 0.615 0.775 -0.516) 1.116 3.349 ( -0.777 -2.027 2.049) 2.985 3.349 ( -0.777 2.027 2.049) 2.985 3.889 ( 0.083 -0.217 0.503) 0.554 3.889 ( 0.083 0.217 0.503) 0.554 4.004 ( -0.005 -0.670 -0.464) 0.815 4.004 ( -0.005 0.670 -0.464) 0.815 4.786 ( -0.278 -0.297 0.937) 1.021 4.786 ( -0.278 0.297 0.937) 1.021 4.852 ( 0.110 -0.355 -0.510) 0.631 4.852 ( 0.110 0.355 -0.510) 0.631 5.805 ( -0.074 -1.313 0.153) 1.324 5.805 ( -0.074 1.313 0.153) 1.324 5.863 ( -0.028 -0.256 0.088) 0.272 5.863 ( -0.028 0.256 0.088) 0.272 6.435 ( -0.443 -1.988 1.458) 2.505 6.435 ( -0.443 1.988 1.458) 2.505 6.558 ( 0.426 -1.489 -1.032) 1.861 6.558 ( 0.426 1.489 -1.032) 1.861 7.618 ( -0.145 -0.651 0.842) 1.074 7.618 ( -0.145 0.651 0.842) 1.074 7.778 ( -0.039 -0.310 0.099) 0.328 7.778 ( -0.039 0.310 0.099) 0.328 ======================= Grid point 53 (28/44) ======================= q-point: (-0.25 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.528 ( -2.182 -2.663 2.118) 4.042 0.528 ( -2.182 2.663 2.118) 4.042 0.647 ( 3.228 -2.282 -0.403) 3.974 0.647 ( 3.228 2.282 -0.403) 3.974 0.693 ( 0.664 -7.029 -5.011) 8.658 0.693 ( 0.664 7.029 -5.011) 8.658 0.803 ( -1.039 -1.581 1.898) 2.680 0.803 ( -1.039 1.581 1.898) 2.680 0.880 ( 2.757 -1.928 0.007) 3.364 0.880 ( 2.757 1.928 0.007) 3.364 0.984 ( 0.319 -4.206 -0.942) 4.322 0.984 ( 0.319 4.206 -0.942) 4.322 1.080 ( 0.216 -1.390 -0.504) 1.495 1.080 ( 0.216 1.390 -0.504) 1.495 1.165 ( -0.483 -2.945 0.517) 3.029 1.165 ( -0.483 2.945 0.517) 3.029 1.274 ( 2.525 -1.903 2.069) 3.778 1.274 ( 2.525 1.903 2.069) 3.778 1.342 ( -1.200 -3.212 1.995) 3.966 1.342 ( -1.200 3.212 1.995) 3.966 1.485 ( -1.094 -2.369 -0.251) 2.622 1.485 ( -1.094 2.369 -0.251) 2.622 1.559 ( -0.987 -1.166 -0.683) 1.673 1.559 ( -0.987 1.166 -0.683) 1.673 1.656 ( -1.460 -3.621 1.726) 4.268 1.656 ( -1.460 3.621 1.726) 4.268 1.786 ( -0.041 -1.181 -2.381) 2.659 1.786 ( -0.041 1.181 -2.381) 2.659 1.833 ( 0.605 -2.058 1.341) 2.530 1.833 ( 0.605 2.058 1.341) 2.530 1.905 ( 0.114 -0.141 -0.274) 0.328 1.905 ( 0.114 0.141 -0.274) 0.328 2.044 ( -0.108 -0.968 1.830) 2.073 2.044 ( -0.108 0.968 1.830) 2.073 2.165 ( 1.159 -5.081 -2.418) 5.745 2.165 ( 1.159 5.081 -2.418) 5.745 2.251 ( -0.665 -1.483 -2.731) 3.178 2.251 ( -0.665 1.483 -2.731) 3.178 2.272 ( 0.848 -4.235 0.221) 4.324 2.272 ( 0.848 4.235 0.221) 4.324 2.404 ( -0.002 -1.486 1.823) 2.352 2.404 ( -0.002 1.486 1.823) 2.352 2.461 ( -1.002 -2.565 1.440) 3.108 2.461 ( -1.002 2.565 1.440) 3.108 2.591 ( 1.186 -0.743 -0.758) 1.592 2.591 ( 1.186 0.743 -0.758) 1.592 2.680 ( 0.287 -2.587 1.152) 2.846 2.680 ( 0.287 2.587 1.152) 2.846 2.800 ( 0.036 -1.731 0.630) 1.842 2.800 ( 0.036 1.731 0.630) 1.842 2.830 ( -0.267 -1.525 0.362) 1.590 2.830 ( -0.267 1.525 0.362) 1.590 2.927 ( -2.039 -0.752 -0.441) 2.218 2.927 ( -2.039 0.752 -0.441) 2.218 2.980 ( -0.488 -2.013 -0.320) 2.096 2.980 ( -0.488 2.013 -0.320) 2.096 3.106 ( 0.584 -0.508 -0.044) 0.775 3.106 ( 0.584 0.508 -0.044) 0.775 3.158 ( 0.105 -0.383 -1.751) 1.795 3.158 ( 0.105 0.383 -1.751) 1.795 3.204 ( 0.345 -1.068 -0.425) 1.200 3.204 ( 0.345 1.068 -0.425) 1.200 3.345 ( -0.551 -2.101 2.233) 3.115 3.345 ( -0.551 2.101 2.233) 3.115 3.896 ( 0.280 -0.364 0.455) 0.646 3.896 ( 0.280 0.364 0.455) 0.646 4.000 ( -0.036 -0.831 -0.489) 0.965 4.000 ( -0.036 0.831 -0.489) 0.965 4.785 ( -0.218 -0.256 1.017) 1.071 4.785 ( -0.218 0.256 1.017) 1.071 4.852 ( 0.119 -0.306 -0.519) 0.614 4.852 ( 0.119 0.306 -0.519) 0.614 5.811 ( 0.563 -0.415 0.232) 0.737 5.811 ( 0.563 0.415 0.232) 0.737 5.855 ( -0.714 -0.774 0.047) 1.054 5.855 ( -0.714 0.774 0.047) 1.054 6.434 ( -0.386 -1.364 1.446) 2.025 6.434 ( -0.386 1.364 1.446) 2.025 6.560 ( 0.188 -1.404 -1.045) 1.761 6.560 ( 0.188 1.404 -1.045) 1.761 7.615 ( -0.476 -0.612 0.833) 1.138 7.615 ( -0.476 0.612 0.833) 1.138 7.784 ( 0.456 -1.056 0.038) 1.151 7.784 ( 0.456 1.056 0.038) 1.151 ======================= Grid point 63 (29/44) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.450 ( -3.366 0.000 9.128) 9.729 0.480 ( -3.206 0.000 5.514) 6.378 0.554 ( 1.764 0.000 2.053) 2.706 0.584 ( 1.579 0.000 -5.033) 5.275 0.677 ( 4.373 0.000 0.519) 4.403 0.703 ( -0.230 0.000 0.474) 0.527 0.773 ( 1.805 0.000 8.804) 8.987 0.802 ( -3.295 0.000 0.095) 3.297 0.868 ( 5.327 0.000 -1.941) 5.669 0.928 ( -3.796 0.000 -4.615) 5.976 0.959 ( 2.429 0.000 -2.794) 3.702 0.973 ( -2.913 0.000 1.449) 3.254 1.041 ( 2.463 0.000 0.720) 2.566 1.099 ( -5.448 0.000 -2.214) 5.881 1.136 ( 1.104 0.000 0.506) 1.214 1.153 ( 0.333 0.000 -1.885) 1.914 1.238 ( -1.333 0.000 1.103) 1.730 1.279 ( 0.493 0.000 -2.646) 2.691 1.437 ( 1.117 0.000 2.123) 2.399 1.480 ( -0.232 0.000 -1.831) 1.845 1.504 ( -0.904 0.000 3.198) 3.323 1.528 ( -1.223 0.000 2.102) 2.432 1.575 ( 1.211 0.000 -3.557) 3.758 1.594 ( 1.448 0.000 -4.075) 4.324 1.685 ( -0.111 0.000 3.871) 3.872 1.734 ( -2.359 0.000 1.249) 2.669 1.749 ( 0.174 0.000 -0.773) 0.792 1.774 ( -0.159 0.000 -1.026) 1.039 1.814 ( -0.674 0.000 2.386) 2.480 1.842 ( 1.498 0.000 0.158) 1.507 1.907 ( 0.364 0.000 0.309) 0.478 1.916 ( -1.115 0.000 -0.735) 1.336 1.952 ( -1.294 0.000 1.848) 2.255 1.952 ( 2.103 0.000 1.548) 2.612 2.064 ( -0.321 0.000 2.627) 2.647 2.085 ( 0.065 0.000 3.681) 3.682 2.127 ( 1.275 0.000 -3.962) 4.162 2.181 ( -0.528 0.000 -5.475) 5.500 2.319 ( 2.523 0.000 0.448) 2.562 2.351 ( -0.181 0.000 -1.993) 2.001 2.380 ( -0.152 0.000 -0.985) 0.996 2.401 ( -1.106 0.000 -1.991) 2.278 2.520 ( -0.977 0.000 -0.033) 0.978 2.521 ( 1.797 0.000 0.146) 1.803 2.580 ( -0.043 0.000 0.705) 0.706 2.587 ( -1.960 0.000 -0.118) 1.964 2.760 ( 2.319 0.000 0.447) 2.362 2.765 ( -0.958 0.000 0.115) 0.965 2.819 ( 0.416 0.000 2.829) 2.859 2.843 ( 1.219 0.000 1.010) 1.582 2.858 ( -1.524 0.000 -0.301) 1.553 2.861 ( -3.363 0.000 -0.780) 3.452 2.865 ( -0.520 0.000 1.722) 1.798 2.886 ( 0.630 0.000 0.169) 0.653 2.924 ( -0.673 0.000 2.048) 2.156 2.992 ( 1.982 0.000 -4.718) 5.118 3.026 ( 1.063 0.000 -1.139) 1.557 3.039 ( 0.195 0.000 -2.391) 2.399 3.114 ( -0.182 0.000 0.242) 0.302 3.124 ( -0.267 0.000 -0.643) 0.696 3.180 ( 0.739 0.000 0.554) 0.924 3.191 ( -0.348 0.000 -0.379) 0.514 3.524 ( -0.098 0.000 1.657) 1.660 3.542 ( 0.368 0.000 -0.252) 0.446 3.897 ( -0.215 0.000 0.478) 0.524 3.913 ( 0.008 0.000 -1.001) 1.001 3.960 ( -0.457 0.000 0.691) 0.829 3.974 ( 0.503 0.000 -0.615) 0.794 4.823 ( -0.320 0.000 0.700) 0.769 4.837 ( 0.172 0.000 -0.621) 0.644 4.853 ( 0.125 0.000 0.679) 0.690 4.873 ( 0.082 0.000 -1.184) 1.187 5.793 ( 0.453 0.000 0.921) 1.026 5.809 ( -0.857 0.000 -0.572) 1.030 5.896 ( 0.933 0.000 1.120) 1.457 5.917 ( -1.362 0.000 -0.861) 1.611 6.481 ( -0.928 0.000 0.313) 0.980 6.488 ( 0.014 0.000 -0.380) 0.380 6.520 ( 0.750 0.000 1.009) 1.257 6.536 ( -0.402 0.000 -0.526) 0.662 7.582 ( 0.067 0.000 0.536) 0.540 7.590 ( 0.314 0.000 -0.227) 0.388 7.719 ( -0.596 0.000 0.283) 0.659 7.725 ( 0.655 0.000 -0.284) 0.714 ======================= Grid point 64 (30/44) ======================= q-point: ( 0.25 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.418 ( -3.892 0.000 4.253) 5.765 0.426 ( -0.100 0.000 7.850) 7.850 0.574 ( -2.197 0.000 -2.524) 3.346 0.586 ( -1.643 0.000 -3.582) 3.941 0.660 ( -3.025 0.000 2.082) 3.672 0.703 ( -3.017 0.000 4.685) 5.572 0.750 ( 2.824 0.000 -3.358) 4.387 0.752 ( -4.255 0.000 -6.917) 8.121 0.879 ( 0.834 0.000 -3.028) 3.141 0.906 ( -7.593 0.000 -1.592) 7.758 0.992 ( 4.737 0.000 0.458) 4.760 1.031 ( 4.776 0.000 1.404) 4.978 1.061 ( 5.255 0.000 4.560) 6.958 1.080 ( 2.606 0.000 1.637) 3.077 1.165 ( 0.331 0.000 0.021) 0.332 1.191 ( 1.176 0.000 1.191) 1.674 1.233 ( 0.361 0.000 0.814) 0.890 1.277 ( 0.134 0.000 -0.563) 0.579 1.451 ( -1.177 0.000 2.785) 3.023 1.454 ( -0.729 0.000 -2.561) 2.662 1.482 ( -2.791 0.000 3.654) 4.597 1.532 ( 0.977 0.000 2.035) 2.257 1.572 ( 0.281 0.000 -4.860) 4.869 1.587 ( 0.421 0.000 -4.128) 4.150 1.687 ( -1.304 0.000 2.784) 3.075 1.690 ( -1.475 0.000 -0.255) 1.496 1.771 ( -1.720 0.000 0.516) 1.796 1.774 ( 1.172 0.000 2.053) 2.364 1.783 ( -0.909 0.000 0.719) 1.159 1.845 ( -0.390 0.000 -0.813) 0.902 1.906 ( -3.097 0.000 2.082) 3.732 1.909 ( -1.065 0.000 0.533) 1.191 1.915 ( 1.111 0.000 0.338) 1.161 1.997 ( 1.012 0.000 -0.500) 1.129 2.064 ( -0.647 0.000 0.950) 1.149 2.107 ( -0.348 0.000 3.863) 3.879 2.127 ( 1.449 0.000 -4.864) 5.075 2.164 ( 0.958 0.000 -3.724) 3.845 2.309 ( -0.983 0.000 -2.520) 2.705 2.326 ( -1.398 0.000 -1.348) 1.942 2.411 ( 2.219 0.000 -0.319) 2.241 2.419 ( 2.271 0.000 0.290) 2.289 2.498 ( -0.532 0.000 -0.467) 0.708 2.542 ( -0.340 0.000 -1.247) 1.292 2.569 ( 0.593 0.000 2.322) 2.397 2.610 ( 1.955 0.000 1.822) 2.672 2.730 ( -1.739 0.000 -1.431) 2.252 2.753 ( -2.407 0.000 -0.189) 2.415 2.817 ( -1.234 0.000 1.573) 2.000 2.821 ( -1.527 0.000 1.620) 2.227 2.853 ( 0.657 0.000 4.213) 4.264 2.859 ( -0.924 0.000 1.211) 1.523 2.881 ( 1.130 0.000 0.227) 1.153 2.928 ( 3.879 0.000 -1.478) 4.151 2.934 ( 0.482 0.000 1.174) 1.269 3.018 ( 1.692 0.000 -2.236) 2.804 3.034 ( 1.227 0.000 -5.049) 5.196 3.048 ( 1.399 0.000 -1.184) 1.832 3.124 ( 0.396 0.000 -0.209) 0.448 3.126 ( 1.413 0.000 0.435) 1.479 3.174 ( -0.990 0.000 -1.093) 1.474 3.191 ( 0.120 0.000 0.096) 0.154 3.505 ( -1.932 0.000 0.522) 2.002 3.507 ( -3.230 0.000 0.537) 3.275 3.903 ( 0.452 0.000 0.860) 0.971 3.915 ( 0.674 0.000 -0.731) 0.994 3.945 ( -1.242 0.000 0.682) 1.417 3.971 ( -0.460 0.000 -0.771) 0.898 4.820 ( -0.301 0.000 0.834) 0.887 4.838 ( 0.108 0.000 -0.356) 0.372 4.852 ( -0.393 0.000 0.127) 0.413 4.855 ( -1.035 0.000 -0.439) 1.124 5.794 ( -0.187 0.000 -0.222) 0.290 5.805 ( -0.052 0.000 1.214) 1.215 5.882 ( -1.120 0.000 0.099) 1.124 5.908 ( -0.288 0.000 0.803) 0.853 6.464 ( -0.797 0.000 0.982) 1.265 6.488 ( 0.116 0.000 -0.580) 0.592 6.547 ( 1.501 0.000 -0.645) 1.634 6.547 ( 1.011 0.000 0.843) 1.316 7.583 ( -0.164 0.000 -0.086) 0.185 7.590 ( -0.175 0.000 -0.535) 0.563 7.716 ( 0.155 0.000 0.475) 0.499 7.737 ( 0.565 0.000 -0.417) 0.702 ======================= Grid point 65 (31/44) ======================= q-point: (-0.50 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.401 ( -0.378 0.000 7.463) 7.473 0.436 ( -5.144 0.000 1.811) 5.453 0.508 ( -0.625 0.000 -2.169) 2.257 0.572 ( 4.024 0.000 -1.614) 4.335 0.643 ( 0.366 0.000 5.077) 5.090 0.663 ( -4.616 0.000 -0.472) 4.640 0.675 ( 1.580 0.000 -5.580) 5.800 0.782 ( -0.346 0.000 1.939) 1.970 0.787 ( 1.579 0.000 -6.450) 6.640 0.870 ( 0.740 0.000 -4.855) 4.911 1.046 ( -7.822 0.000 5.520) 9.573 1.089 ( 3.939 0.000 0.746) 4.009 1.139 ( 0.641 0.000 4.320) 4.367 1.154 ( 0.232 0.000 1.010) 1.036 1.166 ( 1.494 0.000 0.033) 1.495 1.199 ( 0.730 0.000 -0.730) 1.032 1.250 ( 0.729 0.000 1.554) 1.717 1.281 ( 0.453 0.000 -1.537) 1.602 1.416 ( -3.156 0.000 2.840) 4.245 1.457 ( 0.882 0.000 1.154) 1.452 1.471 ( 1.181 0.000 0.581) 1.316 1.551 ( 0.420 0.000 -3.772) 3.795 1.551 ( -0.033 0.000 -0.046) 0.057 1.575 ( 0.359 0.000 -3.651) 3.669 1.665 ( -1.823 0.000 1.541) 2.387 1.688 ( 1.678 0.000 -0.869) 1.890 1.750 ( -0.261 0.000 3.849) 3.858 1.783 ( 0.065 0.000 2.097) 2.098 1.791 ( 0.082 0.000 -0.279) 0.291 1.840 ( -0.537 0.000 -1.600) 1.688 1.876 ( -0.855 0.000 2.179) 2.341 1.881 ( -0.468 0.000 1.234) 1.320 1.956 ( 2.061 0.000 1.730) 2.691 1.981 ( -2.167 0.000 -0.661) 2.266 2.051 ( -0.779 0.000 0.451) 0.900 2.105 ( -1.615 0.000 3.467) 3.825 2.123 ( 0.759 0.000 -6.308) 6.354 2.184 ( 2.723 0.000 -3.774) 4.653 2.290 ( -1.214 0.000 -1.225) 1.724 2.300 ( 1.076 0.000 -1.859) 2.148 2.442 ( 0.400 0.000 0.717) 0.820 2.452 ( 0.946 0.000 -0.141) 0.956 2.502 ( 1.028 0.000 -0.397) 1.102 2.511 ( -1.873 0.000 -1.222) 2.236 2.610 ( 1.537 0.000 2.960) 3.335 2.653 ( 0.454 0.000 -0.185) 0.491 2.696 ( 0.120 0.000 -0.587) 0.599 2.703 ( -1.881 0.000 -0.573) 1.967 2.807 ( -0.687 0.000 2.088) 2.198 2.814 ( -0.498 0.000 2.729) 2.774 2.849 ( -0.636 0.000 1.673) 1.790 2.885 ( -0.009 0.000 5.075) 5.075 2.889 ( -0.053 0.000 -0.719) 0.721 2.944 ( -0.257 0.000 1.226) 1.253 2.985 ( 2.050 0.000 -3.312) 3.895 3.024 ( 0.373 0.000 -6.180) 6.192 3.037 ( 0.905 0.000 -0.581) 1.076 3.056 ( -0.183 0.000 -1.807) 1.816 3.135 ( 0.719 0.000 0.256) 0.763 3.144 ( -1.294 0.000 -0.861) 1.554 3.167 ( 2.216 0.000 -0.276) 2.233 3.179 ( -1.110 0.000 -0.961) 1.468 3.457 ( -1.407 0.000 2.406) 2.788 3.479 ( -0.300 0.000 0.191) 0.356 3.918 ( -0.285 0.000 0.538) 0.609 3.929 ( 0.198 0.000 1.171) 1.187 3.929 ( 0.822 0.000 -0.624) 1.032 3.953 ( -0.508 0.000 -1.096) 1.208 4.823 ( 0.170 0.000 1.076) 1.089 4.839 ( -0.355 0.000 0.297) 0.462 4.839 ( 0.115 0.000 0.037) 0.121 4.843 ( -0.238 0.000 -0.709) 0.748 5.797 ( -0.931 0.000 0.652) 1.136 5.801 ( 0.844 0.000 0.167) 0.860 5.887 ( 1.112 0.000 0.888) 1.423 5.895 ( -1.067 0.000 0.007) 1.067 6.461 ( 0.029 0.000 1.180) 1.180 6.487 ( 0.333 0.000 -1.317) 1.359 6.556 ( -0.701 0.000 0.779) 1.048 6.572 ( 0.941 0.000 -0.777) 1.220 7.577 ( -0.267 0.000 0.002) 0.267 7.583 ( -0.109 0.000 -0.469) 0.481 7.726 ( 0.315 0.000 0.703) 0.770 7.739 ( -0.224 0.000 -0.613) 0.653 ======================= Grid point 66 (32/44) ======================= q-point: (-0.25 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.403 ( 0.462 0.000 8.431) 8.443 0.459 ( 0.417 0.000 10.289) 10.297 0.524 ( 1.594 0.000 0.174) 1.603 0.581 ( 1.760 0.000 -5.580) 5.851 0.605 ( 1.372 0.000 -1.757) 2.229 0.670 ( 1.166 0.000 2.693) 2.935 0.779 ( 1.641 0.000 -2.706) 3.165 0.790 ( -0.725 0.000 -0.885) 1.144 0.833 ( 2.575 0.000 -1.585) 3.024 0.874 ( 4.637 0.000 3.532) 5.829 0.939 ( -1.175 0.000 2.410) 2.682 1.068 ( -5.687 0.000 1.759) 5.952 1.082 ( -5.115 0.000 -4.305) 6.686 1.141 ( 0.116 0.000 -1.295) 1.300 1.182 ( -2.700 0.000 -0.746) 2.801 1.192 ( -1.133 0.000 1.199) 1.650 1.263 ( -0.949 0.000 0.801) 1.242 1.281 ( 0.896 0.000 -3.588) 3.698 1.399 ( 0.634 0.000 2.961) 3.028 1.470 ( 0.100 0.000 2.846) 2.848 1.514 ( 1.460 0.000 -1.068) 1.809 1.534 ( -1.450 0.000 0.989) 1.755 1.566 ( 2.144 0.000 -2.145) 3.033 1.570 ( 1.203 0.000 -3.988) 4.165 1.660 ( 0.456 0.000 2.842) 2.879 1.729 ( 1.951 0.000 -0.894) 2.146 1.776 ( 0.662 0.000 2.470) 2.557 1.781 ( -1.038 0.000 -0.526) 1.163 1.799 ( -0.240 0.000 2.456) 2.468 1.817 ( 0.414 0.000 -2.094) 2.135 1.900 ( -0.055 0.000 2.908) 2.909 1.901 ( 2.123 0.000 1.712) 2.727 1.928 ( -1.130 0.000 -0.998) 1.508 1.977 ( -1.305 0.000 1.171) 1.753 2.050 ( 0.201 0.000 1.986) 1.996 2.087 ( -1.627 0.000 3.623) 3.972 2.117 ( 1.570 0.000 -4.834) 5.083 2.210 ( 1.521 0.000 -6.135) 6.320 2.275 ( 0.552 0.000 0.523) 0.760 2.324 ( 1.947 0.000 -1.400) 2.399 2.434 ( -1.129 0.000 -0.311) 1.171 2.436 ( -2.481 0.000 -2.174) 3.299 2.488 ( 0.857 0.000 0.360) 0.929 2.521 ( 0.561 0.000 0.456) 0.723 2.612 ( -2.338 0.000 -1.693) 2.886 2.626 ( -1.479 0.000 0.650) 1.616 2.701 ( 2.090 0.000 0.930) 2.288 2.741 ( 2.477 0.000 1.131) 2.723 2.815 ( 0.586 0.000 1.862) 1.952 2.817 ( -0.659 0.000 2.018) 2.123 2.852 ( 0.027 0.000 1.909) 1.909 2.882 ( -0.195 0.000 -0.032) 0.197 2.891 ( -1.558 0.000 3.009) 3.389 2.936 ( -1.078 0.000 1.822) 2.117 2.950 ( -2.988 0.000 -4.611) 5.495 3.000 ( 0.208 0.000 -5.667) 5.671 3.030 ( -0.796 0.000 -1.903) 2.063 3.044 ( 0.196 0.000 -0.907) 0.928 3.123 ( -0.665 0.000 -0.064) 0.668 3.141 ( -0.905 0.000 -0.570) 1.069 3.161 ( 0.697 0.000 -0.089) 0.703 3.193 ( 0.380 0.000 -0.138) 0.404 3.493 ( 3.123 0.000 1.909) 3.660 3.498 ( 1.408 0.000 1.354) 1.954 3.904 ( -0.683 0.000 0.361) 0.772 3.924 ( -0.518 0.000 -1.108) 1.224 3.952 ( 0.799 0.000 0.994) 1.275 3.959 ( 1.133 0.000 -0.714) 1.339 4.826 ( -0.299 0.000 0.684) 0.747 4.838 ( 0.108 0.000 -0.811) 0.818 4.844 ( 0.311 0.000 0.417) 0.520 4.855 ( 1.525 0.000 0.172) 1.534 5.787 ( -0.283 0.000 0.548) 0.617 5.819 ( 0.408 0.000 -0.101) 0.420 5.878 ( -0.142 0.000 0.234) 0.274 5.918 ( 1.306 0.000 0.041) 1.307 6.475 ( 0.744 0.000 0.775) 1.074 6.489 ( 0.460 0.000 -1.484) 1.554 6.532 ( -1.750 0.000 0.736) 1.898 6.564 ( -1.311 0.000 -0.903) 1.592 7.577 ( 0.104 0.000 0.601) 0.610 7.584 ( 0.317 0.000 -0.170) 0.360 7.725 ( -0.562 0.000 -0.441) 0.714 7.729 ( -0.361 0.000 0.503) 0.619 ======================= Grid point 67 (33/44) ======================= q-point: ( 0.00 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.411 ( 2.725 -5.089 10.387) 11.884 0.480 ( -3.739 2.509 8.415) 9.544 0.552 ( -3.461 0.751 -0.298) 3.554 0.607 ( 0.768 0.853 -5.096) 5.224 0.656 ( 3.136 0.292 -0.290) 3.163 0.717 ( -0.603 0.114 -4.056) 4.102 0.752 ( -0.677 -0.202 1.519) 1.675 0.795 ( -0.619 0.900 -1.386) 1.765 0.862 ( -3.664 -4.028 -0.538) 5.472 0.914 ( 5.274 0.465 -3.705) 6.462 0.980 ( 2.605 3.677 7.602) 8.837 1.007 ( 2.324 1.175 0.606) 2.674 1.054 ( -4.824 2.329 -0.633) 5.394 1.087 ( 1.007 -0.702 1.311) 1.796 1.128 ( -0.445 -1.578 -1.603) 2.293 1.175 ( -0.217 2.141 -4.266) 4.778 1.283 ( -1.319 2.397 1.607) 3.173 1.324 ( -0.128 2.587 -2.164) 3.375 1.407 ( 0.397 -2.285 2.573) 3.464 1.460 ( 0.236 -1.558 -1.864) 2.440 1.508 ( -0.376 -1.034 2.291) 2.541 1.513 ( -1.561 0.579 3.195) 3.603 1.568 ( 2.243 -1.272 -2.149) 3.357 1.585 ( 1.176 -0.617 -3.434) 3.682 1.653 ( 0.253 -1.340 3.298) 3.569 1.712 ( -1.943 -2.246 -0.237) 2.980 1.744 ( -0.564 -0.370 1.518) 1.661 1.788 ( -0.856 1.132 -1.479) 2.050 1.812 ( -0.866 0.221 1.306) 1.582 1.845 ( 0.951 -0.361 -1.058) 1.467 1.884 ( 1.239 -2.006 2.456) 3.404 1.943 ( -0.280 -0.715 -0.283) 0.819 1.958 ( 1.494 2.588 -1.075) 3.176 1.969 ( -0.530 1.016 0.000) 1.146 2.070 ( -1.845 1.136 3.199) 3.863 2.098 ( 0.025 0.954 1.333) 1.640 2.163 ( -0.186 2.289 -2.567) 3.444 2.173 ( 1.493 0.468 -4.313) 4.588 2.318 ( 1.349 0.808 1.603) 2.245 2.369 ( -0.588 1.752 -2.686) 3.260 2.390 ( -0.060 0.378 -0.505) 0.633 2.411 ( -0.596 0.835 -1.995) 2.243 2.503 ( 0.945 -1.147 0.917) 1.746 2.521 ( 0.487 -1.512 -0.237) 1.606 2.576 ( -0.046 0.121 0.526) 0.542 2.577 ( -1.828 -0.443 0.266) 1.900 2.758 ( 1.255 -0.518 0.475) 1.439 2.760 ( -0.599 -0.738 0.438) 1.046 2.802 ( 1.779 -0.665 2.300) 2.983 2.830 ( -2.797 -1.068 -0.055) 2.994 2.856 ( 0.398 -0.603 2.219) 2.334 2.865 ( 0.625 0.441 0.750) 1.071 2.884 ( 0.100 0.160 -0.247) 0.311 2.894 ( -1.596 0.944 -0.674) 1.973 2.929 ( 0.023 0.851 0.843) 1.198 2.973 ( 1.090 -0.787 -4.026) 4.245 3.060 ( -0.062 2.142 -1.108) 2.412 3.066 ( 0.320 2.286 -1.259) 2.629 3.115 ( 0.281 0.296 0.329) 0.524 3.125 ( -0.344 0.396 -0.481) 0.712 3.171 ( 0.696 -0.838 0.377) 1.153 3.183 ( -0.311 -0.565 -0.756) 0.993 3.492 ( -0.086 -3.080 1.171) 3.296 3.494 ( 0.115 -3.735 1.031) 3.877 3.897 ( -0.365 0.011 0.677) 0.769 3.915 ( 0.182 0.040 -0.964) 0.982 3.962 ( -0.305 0.424 0.840) 0.990 3.980 ( 0.385 0.561 -0.828) 1.071 4.820 ( -0.335 -0.304 0.929) 1.033 4.838 ( 0.153 0.019 -0.734) 0.750 4.847 ( 0.200 -0.436 0.119) 0.494 4.851 ( -0.040 -1.667 -0.008) 1.668 5.798 ( 0.366 0.554 0.824) 1.058 5.813 ( -0.753 0.372 -0.531) 0.993 5.883 ( 0.935 -1.197 0.732) 1.686 5.892 ( -1.071 -1.744 0.017) 2.046 6.477 ( -1.129 -0.448 0.823) 1.467 6.495 ( 0.562 0.392 -0.895) 1.127 6.509 ( 0.518 -0.705 1.664) 1.880 6.539 ( -0.396 0.205 -1.220) 1.299 7.590 ( -0.090 0.797 0.600) 1.002 7.599 ( 0.211 0.790 -0.212) 0.845 7.737 ( -0.028 1.582 0.577) 1.684 7.754 ( 0.102 2.133 -1.087) 2.396 ======================= Grid point 68 (34/44) ======================= q-point: ( 0.25 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.422 ( -5.168 1.443 1.632) 5.608 0.459 ( 0.475 0.816 7.476) 7.535 0.497 ( -2.694 -3.041 -2.941) 5.016 0.616 ( 0.648 -0.963 1.168) 1.647 0.644 ( -4.017 0.589 0.982) 4.177 0.679 ( -0.903 -0.088 0.787) 1.201 0.739 ( -1.898 -0.964 -3.033) 3.706 0.767 ( 2.324 1.322 0.402) 2.704 0.866 ( 3.458 -0.579 -2.596) 4.363 0.914 ( -6.936 1.401 -0.973) 7.143 0.985 ( -0.667 -0.546 -0.139) 0.873 1.025 ( 1.710 0.428 -3.009) 3.487 1.072 ( 2.578 0.060 0.832) 2.710 1.131 ( 2.745 1.068 3.930) 4.911 1.159 ( 2.999 0.342 -1.384) 3.321 1.173 ( 0.921 -0.180 0.643) 1.138 1.280 ( -0.574 2.035 2.231) 3.073 1.315 ( 0.046 3.569 0.603) 3.620 1.411 ( -0.711 -3.308 1.982) 3.921 1.435 ( -1.572 -1.791 -2.180) 3.230 1.487 ( -1.626 0.589 3.175) 3.616 1.522 ( 0.646 -0.897 0.687) 1.301 1.578 ( 0.196 -0.863 -4.644) 4.728 1.590 ( 0.256 1.025 -2.909) 3.095 1.670 ( -0.453 -0.320 0.888) 1.046 1.691 ( 0.285 -0.157 2.384) 2.406 1.760 ( -1.147 -0.120 0.783) 1.393 1.762 ( 0.052 -0.705 1.797) 1.931 1.784 ( -0.138 -0.230 1.388) 1.413 1.860 ( -0.072 0.242 0.609) 0.659 1.901 ( -1.330 0.045 -1.738) 2.189 1.917 ( -0.309 0.234 0.380) 0.543 1.946 ( -0.929 0.910 -2.258) 2.606 1.995 ( 1.292 0.122 0.027) 1.298 2.047 ( -1.371 -0.214 3.373) 3.647 2.110 ( 0.051 1.006 1.382) 1.710 2.154 ( 1.030 2.372 -2.221) 3.409 2.183 ( 0.743 1.049 -3.304) 3.545 2.331 ( -0.715 1.429 -0.591) 1.704 2.339 ( -0.576 2.219 -1.699) 2.853 2.397 ( 1.454 -0.653 0.599) 1.703 2.434 ( 2.208 0.563 -0.290) 2.297 2.500 ( -1.318 -0.984 -1.563) 2.269 2.508 ( -0.545 -1.845 0.013) 1.924 2.567 ( 0.184 -0.451 1.611) 1.683 2.604 ( 1.780 -0.516 1.566) 2.426 2.713 ( -2.077 -1.188 -0.706) 2.494 2.760 ( -3.278 -0.014 -0.335) 3.295 2.808 ( 0.370 -1.063 1.358) 1.764 2.819 ( -0.936 -0.220 2.031) 2.247 2.850 ( 0.176 0.677 2.038) 2.155 2.873 ( -0.226 0.966 -0.157) 1.005 2.881 ( 0.811 -0.394 -0.095) 0.907 2.938 ( 2.521 0.659 0.403) 2.637 2.943 ( 1.514 0.939 0.504) 1.852 2.993 ( 2.125 -1.970 -4.268) 5.158 3.048 ( -0.090 1.844 -0.542) 1.925 3.082 ( 1.200 1.866 -0.932) 2.406 3.124 ( 0.458 0.560 -0.937) 1.184 3.130 ( 1.082 0.152 0.445) 1.180 3.166 ( -0.860 -0.693 -0.926) 1.441 3.182 ( 0.153 -0.705 -0.212) 0.752 3.470 ( -2.474 -3.100 1.271) 4.165 3.479 ( -1.448 -2.426 0.241) 2.836 3.898 ( 0.189 -0.265 0.771) 0.837 3.921 ( 0.511 -0.043 -0.444) 0.678 3.951 ( -0.831 0.856 0.499) 1.294 3.978 ( -0.258 0.717 -0.795) 1.101 4.817 ( -0.373 -0.289 1.013) 1.118 4.838 ( 0.029 -0.186 -0.429) 0.469 4.841 ( -0.664 -0.945 0.164) 1.167 4.848 ( -0.107 -0.352 -0.357) 0.513 5.791 ( -0.487 -0.035 0.363) 0.608 5.817 ( 0.088 0.919 0.401) 1.006 5.867 ( -0.569 -1.122 0.239) 1.281 5.899 ( 0.008 -0.947 0.454) 1.050 6.455 ( -1.074 -0.458 1.425) 1.842 6.492 ( -0.145 0.225 -1.106) 1.138 6.536 ( 1.078 -0.909 1.089) 1.782 6.550 ( 1.359 0.033 -0.756) 1.556 7.589 ( -0.189 0.754 0.222) 0.809 7.602 ( 0.104 1.001 -0.322) 1.057 7.739 ( 0.027 1.810 0.203) 1.822 7.752 ( 0.073 1.278 -0.366) 1.332 ======================= Grid point 69 (35/44) ======================= q-point: (-0.50 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.343 ( -3.346 -0.137 2.233) 4.025 0.430 ( 0.371 -1.523 -4.063) 4.355 0.534 ( -2.684 1.816 3.402) 4.699 0.582 ( 4.304 -0.933 2.985) 5.320 0.608 ( -0.476 0.603 1.098) 1.340 0.713 ( 2.017 2.218 -3.133) 4.336 0.740 ( -0.783 4.591 1.887) 5.025 0.780 ( -1.082 0.734 -1.766) 2.197 0.808 ( 1.268 1.441 -0.109) 1.922 0.877 ( -0.271 1.150 -4.987) 5.125 1.006 ( 0.471 -5.568 1.377) 5.755 1.025 ( -3.199 -2.173 1.522) 4.156 1.068 ( -0.356 -2.047 0.360) 2.109 1.132 ( -0.025 -1.981 -2.197) 2.958 1.216 ( -0.050 1.136 2.986) 3.195 1.238 ( 1.928 0.594 1.469) 2.495 1.282 ( 0.534 3.162 3.034) 4.415 1.328 ( 0.690 2.904 0.468) 3.021 1.377 ( -2.842 -2.898 0.373) 4.077 1.428 ( 1.718 -3.212 -1.848) 4.085 1.478 ( -0.795 0.795 2.688) 2.913 1.533 ( 0.014 -0.641 -0.058) 0.644 1.553 ( -1.368 -0.265 -1.738) 2.228 1.563 ( 0.896 -1.216 -4.127) 4.395 1.671 ( -2.371 0.340 1.977) 3.106 1.695 ( 2.277 0.808 -0.381) 2.446 1.772 ( 1.315 1.487 2.300) 3.038 1.788 ( 0.356 0.071 0.562) 0.669 1.792 ( -0.308 1.129 2.529) 2.786 1.841 ( -1.406 0.007 0.928) 1.685 1.870 ( -1.716 0.523 -1.742) 2.501 1.900 ( 1.567 0.973 -1.816) 2.589 1.953 ( 1.422 -0.780 0.423) 1.676 1.986 ( -1.676 -0.240 -1.745) 2.432 2.063 ( 0.409 2.720 4.258) 5.069 2.105 ( -1.151 0.391 2.351) 2.647 2.156 ( 0.054 1.907 -3.442) 3.935 2.189 ( 2.028 0.144 -4.063) 4.544 2.307 ( -1.449 1.742 -0.263) 2.281 2.332 ( 1.194 2.651 -2.038) 3.550 2.433 ( 0.727 -1.152 2.041) 2.454 2.469 ( 1.118 0.366 0.063) 1.178 2.479 ( -0.102 -1.998 -1.582) 2.550 2.488 ( -1.033 -0.864 -0.894) 1.616 2.590 ( 1.028 -1.572 2.426) 3.069 2.632 ( -0.580 -2.070 -0.934) 2.344 2.682 ( 0.476 -0.814 0.811) 1.244 2.704 ( -1.614 0.121 -1.020) 1.913 2.807 ( -0.915 -0.497 2.996) 3.172 2.819 ( -0.021 0.470 1.867) 1.926 2.864 ( -0.298 1.269 0.488) 1.391 2.882 ( 0.220 0.057 3.608) 3.615 2.887 ( 0.037 -0.276 -0.607) 0.668 2.948 ( -1.168 0.133 -0.398) 1.241 2.976 ( 0.987 -0.681 -1.919) 2.263 3.003 ( 1.005 -0.948 -3.869) 4.108 3.062 ( 1.028 1.981 0.531) 2.294 3.092 ( 0.129 2.149 -1.881) 2.859 3.128 ( 0.193 -0.291 -0.014) 0.350 3.136 ( -0.667 -0.725 -0.945) 1.365 3.163 ( 0.618 -0.281 -0.281) 0.735 3.176 ( 0.187 -0.186 -1.137) 1.167 3.435 ( -1.205 -1.980 2.456) 3.377 3.458 ( -0.225 -1.850 0.016) 1.864 3.911 ( 0.277 -0.518 0.639) 0.868 3.918 ( -0.229 -0.552 0.150) 0.616 3.950 ( 0.268 1.331 0.217) 1.375 3.966 ( -0.147 1.116 -1.020) 1.519 4.819 ( -0.009 -0.415 1.215) 1.283 4.831 ( -0.337 -0.682 0.463) 0.890 4.838 ( 0.059 -0.112 -0.105) 0.165 4.842 ( -0.007 -0.048 -0.888) 0.889 5.795 ( 0.189 -0.059 0.880) 0.902 5.807 ( -0.361 0.310 -0.318) 0.572 5.880 ( 0.978 -0.528 0.851) 1.400 5.889 ( -0.959 -0.593 -0.076) 1.130 6.452 ( -0.097 -0.636 1.640) 1.762 6.486 ( 0.242 -0.029 -1.625) 1.643 6.547 ( -0.757 -0.887 1.210) 1.680 6.571 ( 0.947 -0.247 -1.034) 1.424 7.587 ( -0.135 1.034 0.421) 1.125 7.598 ( -0.131 1.309 -0.513) 1.412 7.744 ( 0.276 1.454 0.277) 1.506 7.750 ( -0.116 1.000 -0.317) 1.056 ======================= Grid point 70 (36/44) ======================= q-point: (-0.25 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.327 ( 0.181 -2.996 6.701) 7.342 0.470 ( 1.554 1.561 4.458) 4.973 0.530 ( 2.834 0.979 -0.687) 3.076 0.609 ( -0.005 2.165 1.479) 2.622 0.660 ( 0.750 1.901 -3.293) 3.876 0.712 ( 1.432 3.385 -0.362) 3.693 0.757 ( 2.217 -0.385 -0.935) 2.437 0.777 ( -1.283 -1.929 -2.173) 3.176 0.843 ( 1.252 1.277 0.147) 1.794 0.904 ( 4.094 2.908 2.009) 5.408 0.962 ( 0.141 0.581 0.930) 1.105 0.985 ( -3.370 -3.340 -0.203) 4.749 1.038 ( -2.143 -3.243 0.479) 3.917 1.133 ( -0.798 -0.646 0.171) 1.041 1.187 ( -3.470 0.416 0.623) 3.550 1.217 ( -1.867 0.862 -2.336) 3.112 1.309 ( -1.102 2.382 -0.302) 2.642 1.334 ( 0.384 2.704 -1.710) 3.223 1.364 ( 1.508 -2.143 3.948) 4.738 1.453 ( 1.178 -3.001 -1.158) 3.426 1.489 ( 0.574 -0.411 2.415) 2.516 1.523 ( -0.460 -0.466 0.577) 0.873 1.546 ( 0.364 -1.719 0.316) 1.785 1.572 ( 1.619 -0.165 -3.352) 3.726 1.645 ( -1.044 -0.864 2.348) 2.711 1.733 ( 0.405 -0.331 1.098) 1.216 1.768 ( -1.098 0.622 -2.164) 2.505 1.789 ( -0.205 -0.941 1.572) 1.843 1.803 ( 0.933 1.742 0.816) 2.138 1.833 ( -0.062 -0.066 0.654) 0.660 1.875 ( 0.673 0.274 0.313) 0.791 1.921 ( -0.120 -0.348 -1.268) 1.320 1.938 ( 1.371 1.962 -0.992) 2.591 1.983 ( -0.227 0.217 1.010) 1.058 2.079 ( -0.869 2.090 3.522) 4.187 2.100 ( -0.690 1.592 2.349) 2.921 2.149 ( 1.424 2.560 -3.566) 4.615 2.195 ( 0.556 -1.538 -5.378) 5.621 2.292 ( 0.115 2.032 1.325) 2.428 2.354 ( 1.715 2.191 -1.897) 3.368 2.430 ( -1.671 -1.321 -0.596) 2.212 2.447 ( -1.741 0.877 -1.070) 2.224 2.478 ( 0.891 -0.537 -0.710) 1.259 2.499 ( 1.123 -1.494 0.822) 2.042 2.594 ( -1.428 -1.138 -0.996) 2.080 2.608 ( -0.899 -1.663 1.155) 2.215 2.701 ( 1.828 0.056 0.204) 1.840 2.735 ( 3.036 -0.942 2.138) 3.831 2.797 ( -1.550 -0.912 1.775) 2.526 2.834 ( 0.474 0.452 1.916) 2.025 2.863 ( -0.471 0.434 1.099) 1.272 2.869 ( -1.066 -0.462 0.735) 1.375 2.889 ( -1.165 0.209 -0.354) 1.235 2.921 ( -0.395 -0.682 0.784) 1.111 2.955 ( -2.080 0.021 -1.587) 2.616 2.991 ( -0.233 -0.365 -3.688) 3.714 3.068 ( -0.343 2.135 -1.960) 2.919 3.077 ( -0.244 2.808 -0.858) 2.946 3.115 ( -0.415 -0.382 -0.090) 0.571 3.141 ( -0.752 -0.047 0.324) 0.820 3.153 ( 0.715 -0.573 -0.570) 1.079 3.188 ( 0.379 -0.346 -0.754) 0.912 3.459 ( 1.882 -2.869 2.399) 4.187 3.473 ( 1.084 -2.303 0.909) 2.703 3.903 ( -0.514 -0.126 0.367) 0.644 3.923 ( -0.241 -0.320 -0.609) 0.729 3.953 ( 0.513 0.542 0.506) 0.901 3.974 ( 0.708 1.041 -0.581) 1.387 4.821 ( -0.273 -0.392 0.906) 1.024 4.839 ( 0.305 -0.257 -0.195) 0.444 4.839 ( 0.607 -0.867 -0.110) 1.064 4.842 ( 0.266 -0.279 0.131) 0.407 5.791 ( -0.132 0.434 0.316) 0.553 5.822 ( 0.717 0.145 0.124) 0.742 5.868 ( -0.493 -1.012 0.070) 1.128 5.900 ( 0.343 -1.200 0.484) 1.338 6.466 ( 0.741 -0.700 1.402) 1.733 6.487 ( 0.662 0.063 -1.565) 1.700 6.524 ( -1.822 -0.738 1.092) 2.249 6.566 ( -0.922 -0.061 -1.202) 1.517 7.588 ( -0.058 1.054 0.670) 1.250 7.596 ( 0.130 1.088 -0.226) 1.119 7.740 ( -0.387 1.262 -0.062) 1.322 7.754 ( 0.336 1.880 -0.365) 1.945 ======================= Grid point 71 (37/44) ======================= q-point: ( 0.00 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 62 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.407 ( 1.307 5.439 4.847) 7.402 0.530 ( -2.864 1.004 -0.297) 3.050 0.562 ( -1.024 2.242 -0.648) 2.549 0.638 ( -1.744 2.649 -1.187) 3.386 0.692 ( 4.486 1.524 2.146) 5.201 0.716 ( -2.786 -0.550 0.310) 2.856 0.751 ( -1.549 -0.615 -1.694) 2.377 0.796 ( 0.172 -1.198 -3.162) 3.386 0.853 ( -2.720 2.750 3.569) 5.263 0.936 ( 5.090 0.848 -0.355) 5.173 0.978 ( 0.226 0.079 1.379) 1.400 1.052 ( 1.905 1.036 0.474) 2.220 1.062 ( -0.093 -1.738 -3.285) 3.717 1.102 ( -1.438 2.060 -2.373) 3.456 1.142 ( -0.170 1.632 2.644) 3.112 1.195 ( 0.431 -0.671 -1.032) 1.304 1.281 ( -0.063 -0.304 1.852) 1.878 1.328 ( 0.029 -1.418 -1.930) 2.394 1.371 ( 0.025 -2.092 2.306) 3.114 1.411 ( -0.285 -3.418 -0.619) 3.486 1.513 ( -1.023 1.168 2.916) 3.303 1.527 ( -1.786 0.223 3.445) 3.887 1.563 ( 2.102 1.283 -1.228) 2.752 1.573 ( 1.434 -0.487 -0.784) 1.706 1.646 ( 1.155 0.661 1.781) 2.223 1.687 ( -1.328 0.468 -1.002) 1.729 1.723 ( -0.594 -1.796 2.394) 3.051 1.790 ( -0.290 -1.249 -2.436) 2.753 1.799 ( 0.448 -1.187 0.502) 1.364 1.829 ( -1.693 -0.641 -1.771) 2.532 1.872 ( 1.288 0.266 0.941) 1.618 1.920 ( -0.113 -1.924 -1.169) 2.254 1.971 ( -1.247 0.649 0.312) 1.440 2.005 ( 0.163 0.948 -3.307) 3.444 2.091 ( -1.621 1.672 0.901) 2.497 2.129 ( 0.980 1.644 -2.653) 3.272 2.189 ( 1.892 2.385 1.740) 3.507 2.231 ( -0.303 2.670 -1.663) 3.160 2.344 ( 0.057 -0.690 2.670) 2.758 2.379 ( 0.129 -1.922 -0.812) 2.091 2.395 ( 0.395 1.985 2.017) 2.857 2.454 ( -0.438 3.110 -2.634) 4.099 2.477 ( 1.708 -1.448 0.287) 2.257 2.481 ( -1.742 -0.626 -0.177) 1.860 2.574 ( -0.744 0.065 0.462) 0.878 2.584 ( 0.505 0.413 -0.147) 0.669 2.716 ( -0.287 -2.834 2.058) 3.514 2.737 ( 0.893 -2.173 -0.266) 2.364 2.801 ( 0.458 0.627 1.350) 1.557 2.827 ( -1.404 0.557 -0.793) 1.706 2.836 ( -0.127 -1.016 1.700) 1.984 2.857 ( 1.059 -0.985 0.124) 1.452 2.878 ( -0.599 -0.492 0.040) 0.776 2.895 ( -0.097 -0.688 -1.402) 1.564 2.958 ( 0.663 1.528 0.287) 1.690 2.976 ( -0.137 0.642 -1.572) 1.704 3.096 ( 0.458 1.233 -0.246) 1.338 3.100 ( -0.872 1.140 -0.451) 1.505 3.129 ( 0.220 0.636 0.640) 0.929 3.149 ( 0.170 -0.192 -1.117) 1.146 3.152 ( 0.297 1.071 0.812) 1.376 3.179 ( -0.256 0.318 -1.538) 1.592 3.416 ( -0.258 -3.096 1.862) 3.622 3.428 ( 0.025 -3.090 0.520) 3.133 3.899 ( -0.424 0.167 0.648) 0.792 3.911 ( 0.105 -0.330 -0.439) 0.559 3.978 ( -0.009 0.912 0.417) 1.002 3.992 ( 0.264 0.399 -0.808) 0.939 4.812 ( -0.342 -0.365 1.120) 1.227 4.821 ( -0.152 -1.002 0.685) 1.223 4.838 ( 0.089 -0.091 -0.465) 0.482 4.841 ( 0.315 -0.171 -0.726) 0.809 5.814 ( -0.252 0.970 0.416) 1.085 5.821 ( -0.053 0.457 -0.196) 0.500 5.855 ( 1.181 -1.278 0.645) 1.856 5.863 ( -1.043 -1.252 -0.200) 1.642 6.467 ( -0.799 -0.296 1.487) 1.714 6.484 ( 0.344 -0.960 0.840) 1.321 6.514 ( 0.364 0.746 -0.210) 0.856 6.539 ( -0.183 -0.273 -1.662) 1.694 7.611 ( -0.243 1.067 0.657) 1.277 7.617 ( 0.053 0.856 0.057) 0.859 7.770 ( 0.000 1.456 0.706) 1.618 7.787 ( 0.032 0.918 -0.926) 1.304 ======================= Grid point 72 (38/44) ======================= q-point: ( 0.25 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.436 ( 0.034 3.332 -1.187) 3.537 0.520 ( 0.442 3.775 1.820) 4.214 0.534 ( -2.943 5.363 3.568) 7.082 0.596 ( -1.176 -1.395 -1.379) 2.287 0.629 ( -1.726 -0.196 0.801) 1.912 0.712 ( -0.393 -0.942 -1.453) 1.775 0.735 ( -4.919 2.147 1.990) 5.724 0.784 ( 2.304 0.223 0.864) 2.471 0.863 ( 2.521 0.528 1.006) 2.765 0.961 ( -3.314 -2.019 2.810) 4.791 1.000 ( -2.194 5.107 -2.581) 6.129 1.019 ( 1.114 0.530 -4.910) 5.062 1.068 ( 0.242 -1.460 -3.756) 4.037 1.110 ( 2.669 1.187 2.653) 3.946 1.175 ( 1.007 -0.648 1.565) 1.971 1.188 ( -0.274 -0.631 -0.757) 1.023 1.283 ( -0.516 -0.243 2.053) 2.131 1.329 ( 1.134 -2.304 -1.282) 2.870 1.348 ( -3.387 -2.750 1.684) 4.677 1.400 ( -0.027 -3.004 -0.959) 3.153 1.501 ( -2.066 0.430 3.242) 3.868 1.517 ( 1.031 1.782 -0.469) 2.112 1.563 ( -1.038 -0.680 -0.891) 1.528 1.599 ( 0.634 -0.016 -1.481) 1.611 1.682 ( 1.046 2.026 -2.011) 3.041 1.707 ( 2.222 1.210 3.067) 3.976 1.743 ( 0.212 -1.082 1.679) 2.009 1.766 ( -0.146 0.105 2.984) 2.990 1.789 ( 1.083 0.709 -0.511) 1.392 1.836 ( 0.729 -2.157 -0.670) 2.373 1.889 ( 0.051 -1.207 -2.314) 2.610 1.909 ( -0.469 -0.717 -0.562) 1.025 1.965 ( 0.481 1.080 1.589) 1.980 1.982 ( -0.841 -0.830 -0.778) 1.414 2.082 ( 0.388 2.797 1.319) 3.117 2.148 ( 1.096 2.787 -1.050) 3.174 2.193 ( -1.482 0.221 -3.693) 3.986 2.218 ( 0.277 3.307 0.559) 3.366 2.355 ( -0.276 -2.643 1.499) 3.051 2.367 ( -0.763 -0.478 -0.687) 1.132 2.401 ( -0.158 2.195 0.170) 2.208 2.428 ( -1.473 0.355 -0.495) 1.594 2.473 ( 1.111 1.186 -0.560) 1.719 2.499 ( 0.157 -0.951 0.631) 1.152 2.556 ( -0.705 0.197 0.721) 1.027 2.597 ( 0.438 -0.319 -0.090) 0.549 2.693 ( -1.821 -0.869 0.273) 2.036 2.724 ( -1.488 -3.070 0.200) 3.417 2.802 ( -1.113 -0.499 1.355) 1.823 2.816 ( 0.176 0.780 -0.353) 0.874 2.852 ( 0.926 -2.008 0.951) 2.407 2.862 ( 0.396 -0.207 0.514) 0.681 2.893 ( 1.468 0.850 -0.455) 1.756 2.942 ( 3.489 -0.894 -1.313) 3.834 2.961 ( -0.142 1.019 -0.731) 1.262 2.975 ( 0.448 0.544 -0.147) 0.720 3.083 ( -0.457 1.397 0.171) 1.479 3.108 ( 0.446 0.641 0.228) 0.814 3.133 ( 0.006 0.146 -0.146) 0.207 3.144 ( 0.052 0.618 -0.958) 1.141 3.163 ( 0.218 0.862 0.425) 0.986 3.171 ( 0.308 -0.126 -1.220) 1.265 3.408 ( -1.252 -2.484 1.684) 3.252 3.423 ( -0.593 -2.748 0.099) 2.813 3.895 ( -0.119 0.024 0.702) 0.713 3.912 ( -0.153 -0.648 0.048) 0.668 3.976 ( -0.021 1.289 -0.031) 1.290 3.993 ( 0.072 0.542 -0.674) 0.868 4.810 ( -0.386 -0.308 1.140) 1.242 4.819 ( -0.325 -0.834 0.716) 1.146 4.837 ( 0.035 -0.034 -0.479) 0.481 4.842 ( 0.192 -0.211 -0.866) 0.912 5.797 ( -0.665 0.632 0.483) 1.037 5.833 ( -0.880 0.103 -0.501) 1.018 5.847 ( 0.916 -0.396 0.330) 1.051 5.875 ( 0.419 -1.216 0.319) 1.325 6.453 ( -1.056 0.305 1.803) 2.111 6.492 ( 0.019 -0.622 -0.967) 1.150 6.519 ( 0.377 -0.202 1.102) 1.182 6.545 ( 1.071 -0.548 -1.287) 1.762 7.611 ( -0.037 1.209 0.602) 1.351 7.623 ( 0.318 0.870 0.103) 0.932 7.771 ( -0.163 1.219 0.421) 1.300 7.778 ( -0.491 0.969 -0.482) 1.189 ======================= Grid point 73 (39/44) ======================= q-point: (-0.50 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 62 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.438 ( -0.784 7.691 -2.007) 7.987 0.465 ( 0.644 4.649 -3.376) 5.782 0.555 ( -1.636 1.273 2.224) 3.041 0.568 ( 2.932 0.008 2.410) 3.795 0.631 ( -0.559 0.830 1.136) 1.514 0.710 ( 1.588 -2.377 -3.368) 4.418 0.772 ( 4.983 0.432 1.493) 5.219 0.798 ( -1.044 -1.775 0.032) 2.059 0.895 ( -0.912 4.209 3.200) 5.365 0.910 ( -1.708 2.222 0.389) 2.830 0.934 ( -2.022 0.517 2.305) 3.109 1.002 ( -0.475 -0.051 -3.805) 3.835 1.067 ( -0.081 0.984 -1.490) 1.787 1.094 ( -1.601 -0.301 -3.242) 3.628 1.204 ( 1.000 -3.807 2.139) 4.480 1.212 ( 0.500 -1.395 1.373) 2.020 1.290 ( -2.564 -2.904 2.143) 4.427 1.300 ( 1.326 -1.137 1.994) 2.651 1.358 ( 1.579 -3.067 -0.422) 3.476 1.384 ( -0.536 -0.835 -2.529) 2.717 1.485 ( -0.838 0.707 2.848) 3.052 1.533 ( 0.270 0.967 -1.882) 2.133 1.546 ( -0.095 -0.062 0.378) 0.395 1.568 ( -1.288 0.879 -1.785) 2.370 1.678 ( -3.244 0.795 2.438) 4.135 1.716 ( 2.441 1.235 -0.871) 2.871 1.785 ( -0.328 -0.987 2.397) 2.612 1.802 ( 0.558 0.607 1.024) 1.314 1.822 ( -0.366 1.269 0.949) 1.626 1.840 ( 0.723 0.546 1.530) 1.778 1.871 ( -0.087 0.137 -2.512) 2.517 1.892 ( 1.413 -2.115 -2.142) 3.325 1.978 ( 0.714 2.830 0.054) 2.920 1.995 ( 1.345 1.515 -1.038) 2.276 2.104 ( -0.597 0.842 2.323) 2.542 2.136 ( -0.153 2.365 0.787) 2.497 2.177 ( 1.241 0.296 -2.739) 3.022 2.200 ( -1.404 1.699 -2.873) 3.621 2.349 ( -0.872 -0.664 2.254) 2.507 2.363 ( 0.238 -3.099 0.912) 3.239 2.391 ( -0.843 1.332 -1.331) 2.063 2.408 ( 0.483 -1.215 -0.971) 1.628 2.492 ( -0.864 0.308 0.779) 1.204 2.498 ( 1.387 1.120 -0.193) 1.793 2.563 ( 0.559 -0.983 1.074) 1.559 2.589 ( -0.722 -1.759 -1.130) 2.212 2.674 ( -0.211 0.126 1.692) 1.710 2.705 ( -0.265 -0.252 -1.001) 1.066 2.793 ( -0.416 -0.215 2.070) 2.123 2.821 ( 0.070 -0.232 0.357) 0.431 2.860 ( -0.533 -1.853 0.402) 1.969 2.874 ( 0.234 -1.158 0.403) 1.248 2.910 ( 0.553 1.978 0.126) 2.058 2.941 ( -1.015 0.151 -1.972) 2.223 2.977 ( -0.554 0.424 0.409) 0.809 2.990 ( 1.181 -0.506 -0.997) 1.626 3.091 ( 0.868 0.744 0.880) 1.443 3.107 ( -0.405 -0.328 -0.469) 0.701 3.134 ( 0.311 0.473 -0.196) 0.599 3.139 ( -0.390 0.848 -0.711) 1.174 3.166 ( -0.132 0.705 -0.535) 0.895 3.176 ( 1.051 0.334 -1.338) 1.734 3.394 ( -0.788 -1.675 2.062) 2.771 3.414 ( -0.149 -2.271 0.032) 2.276 3.901 ( 0.244 -0.341 0.550) 0.692 3.906 ( -0.168 -0.537 0.148) 0.582 3.978 ( -0.077 1.253 0.128) 1.262 3.989 ( 0.102 0.871 -0.792) 1.182 4.810 ( -0.199 -0.318 1.251) 1.306 4.817 ( -0.282 -0.615 0.813) 1.058 4.836 ( 0.110 -0.019 -0.502) 0.515 4.840 ( 0.155 -0.145 -0.971) 0.994 5.798 ( 0.389 0.396 0.775) 0.953 5.811 ( -0.604 0.127 -0.567) 0.839 5.870 ( 0.654 -0.453 0.357) 0.873 5.873 ( -0.588 -0.855 0.037) 1.038 6.448 ( -0.394 0.387 2.017) 2.092 6.487 ( 0.233 -0.215 -1.550) 1.582 6.526 ( -0.609 -0.661 1.465) 1.719 6.558 ( 0.807 -0.994 -1.436) 1.924 7.614 ( -0.074 1.408 0.805) 1.623 7.625 ( -0.110 1.105 -0.144) 1.120 7.768 ( -0.310 0.894 0.194) 0.966 7.773 ( 0.356 0.892 -0.171) 0.975 ======================= Grid point 74 (40/44) ======================= q-point: (-0.25 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.396 ( -1.022 8.705 -0.875) 8.809 0.522 ( 1.028 2.341 3.278) 4.157 0.568 ( 5.712 2.408 -1.308) 6.335 0.639 ( -2.571 -1.700 -1.271) 3.334 0.650 ( 1.729 0.988 1.782) 2.672 0.706 ( 2.056 -2.090 -5.435) 6.175 0.765 ( 2.604 1.609 -0.638) 3.127 0.816 ( -2.164 1.487 -1.631) 3.091 0.872 ( -2.681 1.753 0.228) 3.212 0.911 ( -0.989 0.191 4.744) 4.850 0.969 ( 2.106 0.261 5.066) 5.493 0.992 ( 2.232 -0.134 -1.105) 2.494 1.031 ( 0.819 3.444 -3.681) 5.107 1.115 ( 1.800 -0.509 1.841) 2.625 1.175 ( -3.096 -2.963 -1.685) 4.605 1.216 ( -1.301 -0.643 0.051) 1.452 1.271 ( -0.355 -1.938 2.089) 2.871 1.341 ( 0.324 -1.963 0.406) 2.030 1.351 ( 0.442 -0.894 -1.204) 1.564 1.397 ( 1.502 -2.893 0.028) 3.260 1.498 ( 0.633 1.419 2.832) 3.230 1.520 ( 0.146 0.825 0.039) 0.839 1.550 ( -0.253 1.275 1.566) 2.035 1.564 ( 0.417 -0.569 -0.811) 1.075 1.639 ( -1.494 0.680 2.054) 2.629 1.736 ( -2.713 0.192 0.440) 2.755 1.752 ( -1.143 -1.975 1.799) 2.906 1.770 ( -0.541 -1.003 -2.067) 2.360 1.821 ( -0.827 0.797 1.548) 1.927 1.857 ( 0.472 1.776 -2.592) 3.178 1.865 ( -0.248 -1.160 -1.708) 2.079 1.913 ( 0.839 -1.296 -0.012) 1.544 1.994 ( -0.141 1.812 -1.820) 2.572 2.005 ( 1.162 3.592 -2.247) 4.393 2.106 ( -0.003 0.487 3.120) 3.158 2.142 ( -0.243 2.866 0.559) 2.930 2.153 ( -0.225 -1.620 -4.692) 4.969 2.214 ( 2.046 2.975 0.586) 3.657 2.342 ( -1.146 -0.208 2.782) 3.016 2.372 ( 0.385 -3.491 0.345) 3.529 2.379 ( 0.419 0.854 -0.363) 1.019 2.435 ( 2.156 -0.385 -0.205) 2.200 2.476 ( -0.821 1.359 -0.509) 1.667 2.513 ( -0.437 0.146 -0.645) 0.792 2.575 ( 0.106 -0.329 -0.506) 0.613 2.576 ( 0.308 -0.982 0.832) 1.323 2.693 ( 0.656 -1.756 2.091) 2.808 2.709 ( 1.412 -0.176 -0.312) 1.456 2.796 ( -0.326 0.903 1.115) 1.471 2.821 ( 0.117 -1.049 0.493) 1.165 2.848 ( -0.665 -1.497 1.251) 2.061 2.871 ( -0.956 -1.000 -0.430) 1.448 2.897 ( -1.623 0.990 -0.620) 2.000 2.923 ( -0.327 0.369 -0.044) 0.495 2.955 ( -1.163 0.502 0.069) 1.269 2.989 ( -0.369 -0.060 -1.187) 1.244 3.095 ( -0.120 0.718 -1.033) 1.264 3.115 ( 0.736 0.381 0.460) 0.948 3.122 ( -0.787 0.851 -0.419) 1.233 3.140 ( 0.257 -0.206 0.532) 0.625 3.157 ( -0.193 1.458 -1.077) 1.823 3.187 ( 0.407 0.360 -1.527) 1.621 3.402 ( 0.347 -2.295 2.251) 3.234 3.419 ( 0.440 -2.638 0.469) 2.715 3.901 ( -0.121 -0.023 0.263) 0.291 3.912 ( 0.177 -0.556 -0.063) 0.587 3.973 ( -0.045 1.212 0.149) 1.222 3.992 ( 0.247 0.557 -0.538) 0.813 4.813 ( -0.244 -0.395 1.170) 1.259 4.818 ( 0.001 -0.756 0.882) 1.161 4.837 ( 0.249 -0.099 -0.470) 0.542 4.839 ( 0.184 -0.077 -0.875) 0.897 5.804 ( 0.257 0.766 -0.127) 0.818 5.821 ( 1.227 -0.199 0.641) 1.398 5.850 ( -1.362 -0.442 0.015) 1.432 5.878 ( -0.223 -1.132 0.105) 1.159 6.457 ( 0.301 -0.050 1.872) 1.897 6.486 ( 0.127 -0.669 -0.675) 0.959 6.514 ( -0.777 0.350 0.604) 1.045 6.557 ( -0.297 -0.868 -1.513) 1.769 7.614 ( -0.347 1.261 0.742) 1.504 7.620 ( -0.253 1.054 -0.025) 1.085 7.767 ( 0.009 1.242 0.353) 1.291 7.783 ( 0.677 0.779 -0.529) 1.159 ======================= Grid point 75 (41/44) ======================= q-point: ( 0.00 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.533 ( -0.469 -3.374 -1.888) 3.895 0.533 ( -0.469 3.374 -1.888) 3.895 0.608 ( 0.062 -2.928 2.735) 4.008 0.608 ( 0.062 2.928 2.735) 4.008 0.713 ( -0.161 -2.705 0.473) 2.751 0.713 ( -0.161 2.705 0.473) 2.751 0.772 ( -1.632 -2.148 -1.429) 3.053 0.772 ( -1.632 2.148 -1.429) 3.053 0.905 ( -0.883 -2.554 3.320) 4.281 0.905 ( -0.883 2.554 3.320) 4.281 1.013 ( 2.929 -1.875 -3.920) 5.241 1.013 ( 2.929 1.875 -3.920) 5.241 1.099 ( 0.316 -2.133 0.484) 2.210 1.099 ( 0.316 2.133 0.484) 2.210 1.164 ( 0.287 -1.651 0.378) 1.718 1.164 ( 0.287 1.651 0.378) 1.718 1.314 ( -0.086 -1.362 -0.659) 1.516 1.314 ( -0.086 1.362 -0.659) 1.516 1.341 ( -0.648 -1.541 0.343) 1.706 1.341 ( -0.648 1.541 0.343) 1.706 1.526 ( -1.284 -0.817 3.982) 4.263 1.526 ( -1.284 0.817 3.982) 4.263 1.574 ( 0.606 -0.464 0.560) 0.947 1.574 ( 0.606 0.464 0.560) 0.947 1.679 ( 0.575 -2.138 1.681) 2.780 1.679 ( 0.575 2.138 1.681) 2.780 1.732 ( 1.618 -3.287 -3.230) 4.884 1.732 ( 1.618 3.287 -3.230) 4.884 1.809 ( -2.242 -1.108 -0.165) 2.506 1.809 ( -2.242 1.108 -0.165) 2.506 1.883 ( 0.331 -1.224 -0.476) 1.354 1.883 ( 0.331 1.224 -0.476) 1.354 1.992 ( -1.248 -1.197 -2.457) 3.005 1.992 ( -1.248 1.197 -2.457) 3.005 2.142 ( 0.779 -1.359 -0.496) 1.643 2.142 ( 0.779 1.359 -0.496) 1.643 2.243 ( 0.173 -2.485 0.517) 2.545 2.243 ( 0.173 2.485 0.517) 2.545 2.322 ( 0.693 -2.031 0.340) 2.173 2.322 ( 0.693 2.031 0.340) 2.173 2.463 ( -0.893 -1.651 2.035) 2.769 2.463 ( -0.893 1.651 2.035) 2.769 2.474 ( 0.510 -0.690 0.758) 1.145 2.474 ( 0.510 0.690 0.758) 1.145 2.586 ( 0.546 -0.561 -1.116) 1.364 2.586 ( 0.546 0.561 -1.116) 1.364 2.689 ( -0.532 -1.291 0.217) 1.413 2.689 ( -0.532 1.291 0.217) 1.413 2.819 ( -0.695 -0.851 0.921) 1.433 2.819 ( -0.695 0.851 0.921) 1.433 2.839 ( 1.055 -0.632 -0.705) 1.418 2.839 ( 1.055 0.632 -0.705) 1.418 2.879 ( -0.436 -0.681 -0.243) 0.844 2.879 ( -0.436 0.681 -0.243) 0.844 2.979 ( 0.176 -0.452 -0.079) 0.492 2.979 ( 0.176 0.452 -0.079) 0.492 3.114 ( -0.113 -0.232 -0.621) 0.672 3.114 ( -0.113 0.232 -0.621) 0.672 3.132 ( 0.285 -0.266 0.546) 0.671 3.132 ( 0.285 0.266 0.546) 0.671 3.182 ( -0.220 -0.611 -0.739) 0.984 3.182 ( -0.220 0.611 -0.739) 0.984 3.387 ( -0.130 -0.497 1.054) 1.173 3.387 ( -0.130 0.497 1.054) 1.173 3.904 ( -0.206 -0.355 0.198) 0.456 3.904 ( -0.206 0.355 0.198) 0.456 3.992 ( 0.170 -0.387 -0.281) 0.508 3.992 ( 0.170 0.387 -0.281) 0.508 4.810 ( -0.270 -0.167 0.999) 1.048 4.810 ( -0.270 0.167 0.999) 1.048 4.838 ( 0.218 -0.076 -0.717) 0.753 4.838 ( 0.218 0.076 -0.717) 0.753 5.830 ( -0.107 -0.270 0.284) 0.407 5.830 ( -0.107 0.270 0.284) 0.407 5.841 ( 0.088 -0.638 -0.112) 0.654 5.841 ( 0.088 0.638 -0.112) 0.654 6.469 ( -0.245 -0.468 1.465) 1.557 6.469 ( -0.245 0.468 1.465) 1.557 6.529 ( 0.136 -0.699 -1.225) 1.417 6.529 ( 0.136 0.699 -1.225) 1.417 7.625 ( -0.162 -0.177 0.459) 0.518 7.625 ( -0.162 0.177 0.459) 0.518 7.791 ( 0.009 -0.490 0.057) 0.493 7.791 ( 0.009 0.490 0.057) 0.493 ======================= Grid point 77 (42/44) ======================= q-point: ( 0.25 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.536 ( 1.031 -4.439 -0.154) 4.560 0.536 ( 1.031 4.439 -0.154) 4.560 0.589 ( -2.351 -2.853 0.654) 3.754 0.589 ( -2.351 2.853 0.654) 3.754 0.664 ( -1.975 -4.183 -1.215) 4.783 0.664 ( -1.975 4.183 -1.215) 4.783 0.772 ( -0.401 -1.268 2.217) 2.585 0.772 ( -0.401 1.268 2.217) 2.585 0.898 ( -0.850 -2.934 2.698) 4.076 0.898 ( -0.850 2.934 2.698) 4.076 1.036 ( 1.355 -1.169 -4.487) 4.830 1.036 ( 1.355 1.169 -4.487) 4.830 1.106 ( -0.255 -3.375 -0.695) 3.455 1.106 ( -0.255 3.375 -0.695) 3.455 1.167 ( -0.103 -1.035 0.393) 1.112 1.167 ( -0.103 1.035 0.393) 1.112 1.295 ( -1.500 -0.490 0.802) 1.770 1.295 ( -1.500 0.490 0.802) 1.770 1.324 ( -0.420 -2.596 -0.224) 2.639 1.324 ( -0.420 2.596 -0.224) 2.639 1.520 ( -1.287 -1.276 2.937) 3.452 1.520 ( -1.287 1.276 2.937) 3.452 1.582 ( 0.508 -1.893 -0.965) 2.185 1.582 ( 0.508 1.893 -0.965) 2.185 1.716 ( 0.659 -1.134 1.589) 2.060 1.716 ( 0.659 1.134 1.589) 2.060 1.752 ( 1.942 -2.095 -2.497) 3.794 1.752 ( 1.942 2.095 -2.497) 3.794 1.798 ( 1.431 -0.917 1.546) 2.298 1.798 ( 1.431 0.917 1.546) 2.298 1.885 ( -0.157 -1.203 -0.644) 1.373 1.885 ( -0.157 1.203 -0.644) 1.373 1.976 ( 0.442 -0.208 0.652) 0.815 1.976 ( 0.442 0.208 0.652) 0.815 2.145 ( 0.118 -2.890 -1.372) 3.201 2.145 ( 0.118 2.890 -1.372) 3.201 2.250 ( 0.211 -2.952 -0.164) 2.964 2.250 ( 0.211 2.952 -0.164) 2.964 2.303 ( -1.891 -1.723 -1.088) 2.780 2.303 ( -1.891 1.723 -1.088) 2.780 2.451 ( -1.006 -1.540 1.760) 2.546 2.451 ( -1.006 1.540 1.760) 2.546 2.488 ( 0.073 -1.127 0.518) 1.243 2.488 ( 0.073 1.127 0.518) 1.243 2.579 ( -0.533 -1.579 -1.460) 2.216 2.579 ( -0.533 1.579 -1.460) 2.216 2.680 ( -0.247 -0.379 0.955) 1.056 2.680 ( -0.247 0.379 0.955) 1.056 2.807 ( -0.300 -1.362 1.094) 1.773 2.807 ( -0.300 1.362 1.094) 1.773 2.843 ( -0.108 -1.340 -0.801) 1.565 2.843 ( -0.108 1.340 -0.801) 1.565 2.918 ( 2.918 -1.396 -0.437) 3.264 2.918 ( 2.918 1.396 -0.437) 3.264 2.979 ( -0.097 -0.482 -0.032) 0.492 2.979 ( -0.097 0.482 -0.032) 0.492 3.105 ( -0.466 -0.771 0.004) 0.900 3.105 ( -0.466 0.771 0.004) 0.900 3.141 ( 0.352 -0.614 -0.222) 0.742 3.141 ( 0.352 0.614 -0.222) 0.742 3.177 ( 0.028 -0.112 -0.276) 0.299 3.177 ( 0.028 0.112 -0.276) 0.299 3.386 ( -0.432 -0.517 0.825) 1.065 3.386 ( -0.432 0.517 0.825) 1.065 3.900 ( -0.295 -0.445 0.428) 0.684 3.900 ( -0.295 0.445 0.428) 0.684 3.994 ( 0.196 -0.481 -0.390) 0.649 3.994 ( 0.196 0.481 -0.390) 0.649 4.809 ( -0.301 -0.200 1.024) 1.086 4.809 ( -0.301 0.200 1.024) 1.086 4.838 ( 0.158 -0.132 -0.778) 0.805 4.838 ( 0.158 0.132 -0.778) 0.805 5.816 ( -0.750 -1.127 0.131) 1.360 5.816 ( -0.750 1.127 0.131) 1.360 5.856 ( 0.736 -0.725 -0.009) 1.034 5.856 ( 0.736 0.725 -0.009) 1.034 6.469 ( -0.414 -1.219 1.283) 1.818 6.469 ( -0.414 1.219 1.283) 1.818 6.530 ( 0.489 -0.842 -0.970) 1.374 6.530 ( 0.489 0.842 -0.970) 1.374 7.629 ( 0.206 -0.348 0.545) 0.679 7.629 ( 0.206 0.348 0.545) 0.679 7.786 ( -0.445 -0.174 0.035) 0.479 7.786 ( -0.445 0.174 0.035) 0.479 ======================= Grid point 79 (43/44) ======================= q-point: (-0.50 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.533 ( -0.380 -1.038 -1.339) 1.736 0.533 ( -0.380 1.038 -1.339) 1.736 0.588 ( 2.122 -0.692 -0.026) 2.232 0.588 ( 2.122 0.692 -0.026) 2.232 0.646 ( -0.257 -3.248 -0.787) 3.352 0.646 ( -0.257 3.248 -0.787) 3.352 0.772 ( 0.879 -0.482 -0.034) 1.003 0.772 ( 0.879 0.482 -0.034) 1.003 0.911 ( 0.274 -0.761 4.746) 4.814 0.911 ( 0.274 0.761 4.746) 4.814 1.004 ( -2.350 -1.109 -3.512) 4.369 1.004 ( -2.350 1.109 -3.512) 4.369 1.090 ( -0.839 -2.542 -0.040) 2.677 1.090 ( -0.839 2.542 -0.040) 2.677 1.169 ( 0.264 -2.467 -0.042) 2.481 1.169 ( 0.264 2.467 -0.042) 2.481 1.282 ( -0.215 -2.245 2.241) 3.180 1.282 ( -0.215 2.245 2.241) 3.180 1.329 ( 1.140 -2.488 -2.036) 3.411 1.329 ( 1.140 2.488 -2.036) 3.411 1.517 ( -0.258 -2.050 2.741) 3.433 1.517 ( -0.258 2.050 2.741) 3.433 1.568 ( -0.928 -1.198 -1.946) 2.466 1.568 ( -0.928 1.198 -1.946) 2.466 1.713 ( -1.245 -2.073 2.605) 3.554 1.713 ( -1.245 2.073 2.605) 3.554 1.784 ( 0.045 -1.571 -1.086) 1.911 1.784 ( 0.045 1.571 -1.086) 1.911 1.838 ( 1.232 -1.023 1.268) 2.043 1.838 ( 1.232 1.023 1.268) 2.043 1.876 ( 0.442 -0.450 -1.511) 1.638 1.876 ( 0.442 0.450 -1.511) 1.638 2.013 ( 2.342 -0.732 0.130) 2.457 2.013 ( 2.342 0.732 0.130) 2.457 2.131 ( -0.811 -1.559 -1.297) 2.184 2.131 ( -0.811 1.559 -1.297) 2.184 2.250 ( -0.066 -4.082 -0.169) 4.086 2.250 ( -0.066 4.082 -0.169) 4.086 2.263 ( -0.882 -4.149 -0.821) 4.320 2.263 ( -0.882 4.149 -0.821) 4.320 2.443 ( -0.577 -1.774 2.052) 2.773 2.443 ( -0.577 1.774 2.052) 2.773 2.485 ( -0.272 -1.876 -0.004) 1.896 2.485 ( -0.272 1.876 -0.004) 1.896 2.565 ( 0.038 -0.994 -0.884) 1.331 2.565 ( 0.038 0.994 -0.884) 1.331 2.688 ( 0.285 -1.151 0.645) 1.350 2.688 ( 0.285 1.151 0.645) 1.350 2.814 ( 0.069 -2.183 0.889) 2.358 2.814 ( 0.069 2.183 0.889) 2.358 2.835 ( -0.177 -1.765 -0.278) 1.795 2.835 ( -0.177 1.765 -0.278) 1.795 2.944 ( -0.108 -0.900 -0.936) 1.304 2.944 ( -0.108 0.900 -0.936) 1.304 2.981 ( 0.054 -0.328 0.370) 0.497 2.981 ( 0.054 0.328 0.370) 0.497 3.101 ( 0.074 -0.369 0.339) 0.507 3.101 ( 0.074 0.369 0.339) 0.507 3.142 ( -0.091 -0.280 -0.590) 0.659 3.142 ( -0.091 0.280 -0.590) 0.659 3.180 ( 0.530 -0.302 -0.593) 0.851 3.180 ( 0.530 0.302 -0.593) 0.851 3.381 ( -0.361 -0.615 0.895) 1.144 3.381 ( -0.361 0.615 0.895) 1.144 3.899 ( 0.049 -0.137 0.345) 0.374 3.899 ( 0.049 0.137 0.345) 0.374 3.995 ( -0.004 -0.302 -0.306) 0.430 3.995 ( -0.004 0.302 -0.306) 0.430 4.808 ( -0.250 -0.166 1.096) 1.136 4.808 ( -0.250 0.166 1.096) 1.136 4.837 ( 0.166 -0.138 -0.832) 0.859 4.837 ( 0.166 0.138 -0.832) 0.859 5.808 ( -0.035 -0.473 0.123) 0.490 5.808 ( -0.035 0.473 0.123) 0.490 5.863 ( -0.020 -0.026 0.002) 0.033 5.863 ( -0.020 0.026 0.002) 0.033 6.467 ( -0.411 -1.337 1.243) 1.872 6.467 ( -0.411 1.337 1.243) 1.872 6.535 ( 0.392 -1.140 -0.967) 1.545 6.535 ( 0.392 1.140 -0.967) 1.545 7.634 ( -0.082 -0.336 0.536) 0.638 7.634 ( -0.082 0.336 0.536) 0.638 7.780 ( -0.039 -0.165 0.049) 0.176 7.780 ( -0.039 0.165 0.049) 0.176 ======================= Grid point 81 (44/44) ======================= q-point: (-0.25 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.550 ( 1.294 -1.822 0.137) 2.239 0.550 ( 1.294 1.822 0.137) 2.239 0.587 ( -0.578 -5.691 -2.563) 6.268 0.587 ( -0.578 5.691 -2.563) 6.268 0.670 ( 2.851 -0.595 0.239) 2.922 0.670 ( 2.851 0.595 0.239) 2.922 0.809 ( 1.207 -1.564 -1.150) 2.286 0.809 ( 1.207 1.564 -1.150) 2.286 0.910 ( -2.263 -1.842 2.568) 3.887 0.910 ( -2.263 1.842 2.568) 3.887 0.976 ( 1.246 -1.706 -0.009) 2.112 0.976 ( 1.246 1.706 -0.009) 2.112 1.086 ( 0.557 -2.687 0.842) 2.870 1.086 ( 0.557 2.687 0.842) 2.870 1.167 ( -0.588 -3.026 0.062) 3.084 1.167 ( -0.588 3.026 0.062) 3.084 1.303 ( 1.102 -3.167 0.388) 3.375 1.303 ( 1.102 3.167 0.388) 3.375 1.339 ( 0.768 -1.185 -1.415) 1.999 1.339 ( 0.768 1.185 -1.415) 1.999 1.534 ( -0.301 -0.839 3.452) 3.565 1.534 ( -0.301 0.839 3.452) 3.565 1.549 ( 0.310 -0.672 -0.229) 0.775 1.549 ( 0.310 0.672 -0.229) 0.775 1.691 ( -1.969 -3.473 2.055) 4.490 1.691 ( -1.969 3.473 2.055) 4.490 1.748 ( -1.830 -0.661 -1.259) 2.317 1.748 ( -1.830 0.661 -1.259) 2.317 1.847 ( -0.732 -1.147 -0.624) 1.497 1.847 ( -0.732 1.147 -0.624) 1.497 1.880 ( 0.446 -1.058 -1.406) 1.816 1.880 ( 0.446 1.058 -1.406) 1.816 2.031 ( -0.253 -0.947 -3.688) 3.816 2.031 ( -0.253 0.947 -3.688) 3.816 2.123 ( 0.609 -1.140 0.511) 1.390 2.123 ( 0.609 1.140 0.511) 1.390 2.240 ( -0.212 -6.243 0.530) 6.269 2.240 ( -0.212 6.243 0.530) 6.269 2.284 ( 2.030 -4.172 0.711) 4.694 2.284 ( 2.030 4.172 0.711) 4.694 2.450 ( 0.137 -2.852 2.391) 3.724 2.450 ( 0.137 2.852 2.391) 3.724 2.480 ( -0.440 -2.222 0.406) 2.302 2.480 ( -0.440 2.222 0.406) 2.302 2.573 ( 1.013 -0.612 -0.833) 1.447 2.573 ( 1.013 0.612 -0.833) 1.447 2.692 ( 0.053 -1.470 -0.034) 1.471 2.692 ( 0.053 1.470 -0.034) 1.471 2.813 ( -0.087 -0.408 0.525) 0.671 2.813 ( -0.087 0.408 0.525) 0.671 2.836 ( 0.028 -1.725 -0.023) 1.726 2.836 ( 0.028 1.725 -0.023) 1.726 2.918 ( -2.106 -0.810 -0.332) 2.281 2.918 ( -2.106 0.810 -0.332) 2.281 2.977 ( -0.182 -1.148 0.053) 1.164 2.977 ( -0.182 1.148 0.053) 1.164 3.110 ( 0.565 -0.659 -0.043) 0.869 3.110 ( 0.565 0.659 -0.043) 0.869 3.134 ( -0.419 -0.405 -0.174) 0.608 3.134 ( -0.419 0.405 -0.174) 0.608 3.187 ( 0.307 -0.838 -0.986) 1.330 3.187 ( 0.307 0.838 -0.986) 1.330 3.382 ( -0.046 -0.601 1.129) 1.280 3.382 ( -0.046 0.601 1.129) 1.280 3.904 ( 0.180 -0.296 0.124) 0.368 3.904 ( 0.180 0.296 0.124) 0.368 3.992 ( -0.069 -0.514 -0.204) 0.557 3.992 ( -0.069 0.514 -0.204) 0.557 4.809 ( -0.219 -0.115 1.072) 1.100 4.809 ( -0.219 0.115 1.072) 1.100 4.837 ( 0.227 -0.080 -0.771) 0.807 4.837 ( 0.227 0.080 -0.771) 0.807 5.816 ( 0.691 -0.377 0.154) 0.802 5.816 ( 0.691 0.377 0.154) 0.802 5.855 ( -0.753 -0.886 0.021) 1.162 5.855 ( -0.753 0.886 0.021) 1.162 6.466 ( -0.267 -0.920 1.398) 1.695 6.466 ( -0.267 0.920 1.398) 1.695 6.534 ( 0.064 -1.256 -1.196) 1.735 6.534 ( 0.064 1.256 -1.196) 1.735 7.630 ( -0.455 -0.181 0.447) 0.663 7.630 ( -0.455 0.181 0.447) 0.663 7.785 ( 0.421 -0.486 0.074) 0.648 7.785 ( 0.421 0.486 0.074) 0.648 =================== 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 3/10080 10.0 1.658 2.431 2.756 0.000 -0.122 0.000 3/10080 20.0 0.713 0.960 1.094 0.000 -0.039 0.000 3/10080 30.0 0.442 0.589 0.676 0.000 -0.025 0.000 3/10080 40.0 0.318 0.425 0.490 0.000 -0.019 0.000 3/10080 50.0 0.248 0.333 0.385 0.000 -0.015 0.000 3/10080 60.0 0.204 0.275 0.318 0.000 -0.013 0.000 3/10080 70.0 0.173 0.234 0.272 0.000 -0.011 0.000 3/10080 80.0 0.151 0.204 0.237 0.000 -0.010 0.000 3/10080 90.0 0.134 0.181 0.210 0.000 -0.009 0.000 3/10080 100.0 0.120 0.163 0.189 0.000 -0.008 0.000 3/10080 110.0 0.109 0.148 0.172 0.000 -0.007 0.000 3/10080 120.0 0.100 0.136 0.158 0.000 -0.007 0.000 3/10080 130.0 0.092 0.125 0.146 0.000 -0.006 0.000 3/10080 140.0 0.086 0.116 0.135 0.000 -0.006 0.000 3/10080 150.0 0.080 0.109 0.126 0.000 -0.005 0.000 3/10080 160.0 0.075 0.102 0.119 0.000 -0.005 0.000 3/10080 170.0 0.071 0.096 0.112 0.000 -0.005 0.000 3/10080 180.0 0.067 0.091 0.106 0.000 -0.005 0.000 3/10080 190.0 0.063 0.086 0.100 0.000 -0.004 0.000 3/10080 200.0 0.060 0.082 0.095 0.000 -0.004 0.000 3/10080 210.0 0.057 0.078 0.091 0.000 -0.004 0.000 3/10080 220.0 0.055 0.074 0.087 0.000 -0.004 0.000 3/10080 230.0 0.052 0.071 0.083 0.000 -0.004 0.000 3/10080 240.0 0.050 0.068 0.079 0.000 -0.003 0.000 3/10080 250.0 0.048 0.066 0.076 0.000 -0.003 0.000 3/10080 260.0 0.046 0.063 0.073 0.000 -0.003 0.000 3/10080 270.0 0.045 0.061 0.071 0.000 -0.003 0.000 3/10080 280.0 0.043 0.059 0.068 0.000 -0.003 0.000 3/10080 290.0 0.042 0.057 0.066 0.000 -0.003 0.000 3/10080 300.0 0.040 0.055 0.064 0.000 -0.003 0.000 3/10080 310.0 0.039 0.053 0.062 0.000 -0.003 0.000 3/10080 320.0 0.038 0.052 0.060 0.000 -0.003 0.000 3/10080 330.0 0.037 0.050 0.058 0.000 -0.003 0.000 3/10080 340.0 0.036 0.049 0.056 0.000 -0.002 0.000 3/10080 350.0 0.035 0.047 0.055 0.000 -0.002 0.000 3/10080 360.0 0.034 0.046 0.053 0.000 -0.002 0.000 3/10080 370.0 0.033 0.045 0.052 0.000 -0.002 0.000 3/10080 380.0 0.032 0.043 0.051 0.000 -0.002 0.000 3/10080 390.0 0.031 0.042 0.049 0.000 -0.002 0.000 3/10080 400.0 0.030 0.041 0.048 0.000 -0.002 0.000 3/10080 410.0 0.030 0.040 0.047 0.000 -0.002 0.000 3/10080 420.0 0.029 0.039 0.046 0.000 -0.002 0.000 3/10080 430.0 0.028 0.039 0.045 0.000 -0.002 0.000 3/10080 440.0 0.028 0.038 0.044 0.000 -0.002 0.000 3/10080 450.0 0.027 0.037 0.043 0.000 -0.002 0.000 3/10080 460.0 0.026 0.036 0.042 0.000 -0.002 0.000 3/10080 470.0 0.026 0.035 0.041 0.000 -0.002 0.000 3/10080 480.0 0.025 0.035 0.040 0.000 -0.002 0.000 3/10080 490.0 0.025 0.034 0.039 0.000 -0.002 0.000 3/10080 500.0 0.024 0.033 0.039 0.000 -0.002 0.000 3/10080 510.0 0.024 0.033 0.038 0.000 -0.002 0.000 3/10080 520.0 0.023 0.032 0.037 0.000 -0.002 0.000 3/10080 530.0 0.023 0.031 0.036 0.000 -0.002 0.000 3/10080 540.0 0.022 0.031 0.036 0.000 -0.002 0.000 3/10080 550.0 0.022 0.030 0.035 0.000 -0.002 0.000 3/10080 560.0 0.022 0.030 0.034 0.000 -0.002 0.000 3/10080 570.0 0.021 0.029 0.034 0.000 -0.002 0.000 3/10080 580.0 0.021 0.029 0.033 0.000 -0.001 0.000 3/10080 590.0 0.021 0.028 0.033 0.000 -0.001 0.000 3/10080 600.0 0.020 0.028 0.032 0.000 -0.001 0.000 3/10080 610.0 0.020 0.027 0.032 0.000 -0.001 0.000 3/10080 620.0 0.020 0.027 0.031 0.000 -0.001 0.000 3/10080 630.0 0.019 0.026 0.031 0.000 -0.001 0.000 3/10080 640.0 0.019 0.026 0.030 0.000 -0.001 0.000 3/10080 650.0 0.019 0.026 0.030 0.000 -0.001 0.000 3/10080 660.0 0.018 0.025 0.029 0.000 -0.001 0.000 3/10080 670.0 0.018 0.025 0.029 0.000 -0.001 0.000 3/10080 680.0 0.018 0.025 0.028 0.000 -0.001 0.000 3/10080 690.0 0.018 0.024 0.028 0.000 -0.001 0.000 3/10080 700.0 0.017 0.024 0.028 0.000 -0.001 0.000 3/10080 710.0 0.017 0.024 0.027 0.000 -0.001 0.000 3/10080 720.0 0.017 0.023 0.027 0.000 -0.001 0.000 3/10080 730.0 0.017 0.023 0.027 0.000 -0.001 0.000 3/10080 740.0 0.016 0.023 0.026 0.000 -0.001 0.000 3/10080 750.0 0.016 0.022 0.026 0.000 -0.001 0.000 3/10080 760.0 0.016 0.022 0.026 0.000 -0.001 0.000 3/10080 770.0 0.016 0.022 0.025 0.000 -0.001 0.000 3/10080 780.0 0.016 0.021 0.025 0.000 -0.001 0.000 3/10080 790.0 0.015 0.021 0.025 0.000 -0.001 0.000 3/10080 800.0 0.015 0.021 0.024 0.000 -0.001 0.000 3/10080 810.0 0.015 0.021 0.024 0.000 -0.001 0.000 3/10080 820.0 0.015 0.020 0.024 0.000 -0.001 0.000 3/10080 830.0 0.015 0.020 0.023 0.000 -0.001 0.000 3/10080 840.0 0.015 0.020 0.023 0.000 -0.001 0.000 3/10080 850.0 0.014 0.020 0.023 0.000 -0.001 0.000 3/10080 860.0 0.014 0.019 0.023 0.000 -0.001 0.000 3/10080 870.0 0.014 0.019 0.022 0.000 -0.001 0.000 3/10080 880.0 0.014 0.019 0.022 0.000 -0.001 0.000 3/10080 890.0 0.014 0.019 0.022 0.000 -0.001 0.000 3/10080 900.0 0.014 0.019 0.022 0.000 -0.001 0.000 3/10080 910.0 0.013 0.018 0.021 0.000 -0.001 0.000 3/10080 920.0 0.013 0.018 0.021 0.000 -0.001 0.000 3/10080 930.0 0.013 0.018 0.021 0.000 -0.001 0.000 3/10080 940.0 0.013 0.018 0.021 0.000 -0.001 0.000 3/10080 950.0 0.013 0.018 0.020 0.000 -0.001 0.000 3/10080 960.0 0.013 0.017 0.020 0.000 -0.001 0.000 3/10080 970.0 0.013 0.017 0.020 0.000 -0.001 0.000 3/10080 980.0 0.012 0.017 0.020 0.000 -0.001 0.000 3/10080 990.0 0.012 0.017 0.020 0.000 -0.001 0.000 3/10080 1000.0 0.012 0.017 0.019 0.000 -0.001 0.000 3/10080 Thermal conductivity related properties were written into "kappa-m465.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:54:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|