----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 20:09:34]------------------------- 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 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.184613960000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.065098430000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.470435989999999 Atomic positions (fractional): *1 Nd 0.91074739540440 0.25000000000000 0.39078139222284 144.242 *2 Nd 0.97902933935801 0.75000000000000 0.88375728408321 144.242 3 Nd 0.02097066064199 0.25000000000000 0.11624271591679 144.242 *4 Nd 0.30156250665447 0.75000000000000 0.34510021436058 144.242 5 Nd 0.58925260459560 0.75000000000000 0.89078139222284 144.242 6 Nd 0.69843749334553 0.25000000000000 0.65489978563942 144.242 7 Nd 0.19843749334553 0.25000000000000 0.84510021436058 144.242 8 Nd 0.47902933935801 0.75000000000000 0.61624271591679 144.242 9 Nd 0.08925260459560 0.75000000000000 0.60921860777716 144.242 10 Nd 0.41074739540440 0.25000000000000 0.10921860777716 144.242 11 Nd 0.80156250665447 0.75000000000000 0.15489978563942 144.242 12 Nd 0.52097066064199 0.25000000000000 0.38375728408321 144.242 *13 Se 0.56414578214770 0.75000000000000 0.14749022607477 78.960 14 Se 0.93585421785230 0.25000000000000 0.64749022607477 78.960 15 Se 0.06414578214770 0.75000000000000 0.35250977392523 78.960 16 Se 0.43585421785230 0.25000000000000 0.85250977392523 78.960 *17 Br 0.75529571486983 0.25000000000000 0.94231641083078 79.904 18 Br 0.74470428513017 0.75000000000000 0.44231641083078 79.904 19 Br 0.24470428513017 0.75000000000000 0.05768358916922 79.904 20 Br 0.25529571486983 0.25000000000000 0.55768358916922 79.904 *21 N 0.44652131692093 0.75000000000000 0.43364369712114 14.007 22 N 0.05347868307907 0.25000000000000 0.93364369712114 14.007 *23 N 0.64280926550842 0.75000000000000 0.72699198580801 14.007 24 N 0.35719073449158 0.25000000000000 0.27300801419199 14.007 25 N 0.55347868307907 0.25000000000000 0.56635630287886 14.007 26 N 0.14280926550842 0.75000000000000 0.77300801419199 14.007 27 N 0.85719073449158 0.25000000000000 0.22699198580801 14.007 28 N 0.94652131692093 0.75000000000000 0.06635630287886 14.007 -------------------------------- unit cell --------------------------------- Lattice vectors: a 13.184613960000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.065098430000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.470435989999999 Atomic positions (fractional): *1 Nd 0.91074739540440 0.25000000000000 0.39078139222284 144.242 > 1 *2 Nd 0.97902933935801 0.75000000000000 0.88375728408321 144.242 > 2 3 Nd 0.02097066064199 0.25000000000000 0.11624271591679 144.242 > 3 *4 Nd 0.30156250665447 0.75000000000000 0.34510021436058 144.242 > 4 5 Nd 0.58925260459560 0.75000000000000 0.89078139222284 144.242 > 5 6 Nd 0.69843749334553 0.25000000000000 0.65489978563942 144.242 > 6 7 Nd 0.19843749334553 0.25000000000000 0.84510021436058 144.242 > 7 8 Nd 0.47902933935801 0.75000000000000 0.61624271591679 144.242 > 8 9 Nd 0.08925260459560 0.75000000000000 0.60921860777716 144.242 > 9 10 Nd 0.41074739540440 0.25000000000000 0.10921860777716 144.242 > 10 11 Nd 0.80156250665447 0.75000000000000 0.15489978563942 144.242 > 11 12 Nd 0.52097066064199 0.25000000000000 0.38375728408321 144.242 > 12 *13 Se 0.56414578214770 0.75000000000000 0.14749022607477 78.960 > 13 14 Se 0.93585421785230 0.25000000000000 0.64749022607477 78.960 > 14 15 Se 0.06414578214770 0.75000000000000 0.35250977392523 78.960 > 15 16 Se 0.43585421785230 0.25000000000000 0.85250977392523 78.960 > 16 *17 Br 0.75529571486983 0.25000000000000 0.94231641083078 79.904 > 17 18 Br 0.74470428513017 0.75000000000000 0.44231641083078 79.904 > 18 19 Br 0.24470428513017 0.75000000000000 0.05768358916922 79.904 > 19 20 Br 0.25529571486983 0.25000000000000 0.55768358916922 79.904 > 20 *21 N 0.44652131692093 0.75000000000000 0.43364369712114 14.007 > 21 22 N 0.05347868307907 0.25000000000000 0.93364369712114 14.007 > 22 *23 N 0.64280926550842 0.75000000000000 0.72699198580801 14.007 > 23 24 N 0.35719073449158 0.25000000000000 0.27300801419199 14.007 > 24 25 N 0.55347868307907 0.25000000000000 0.56635630287886 14.007 > 25 26 N 0.14280926550842 0.75000000000000 0.77300801419199 14.007 > 26 27 N 0.85719073449158 0.25000000000000 0.22699198580801 14.007 > 27 28 N 0.94652131692093 0.75000000000000 0.06635630287886 14.007 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.184613960000000 0.000000000000000 0.000000000000000 b 0.000000000000000 16.260393720000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.470435989999999 Atomic positions (fractional): *1 Nd 0.91074739540440 0.06250000000000 0.39078139222284 144.242 > 1 2 Nd 0.91074739540440 0.31250000000000 0.39078139222284 144.242 > 1 3 Nd 0.91074739540440 0.56250000000000 0.39078139222284 144.242 > 1 4 Nd 0.91074739540440 0.81250000000000 0.39078139222284 144.242 > 1 *5 Nd 0.97902933935801 0.18750000000000 0.88375728408321 144.242 > 2 6 Nd 0.97902933935801 0.43750000000000 0.88375728408321 144.242 > 2 7 Nd 0.97902933935801 0.68750000000000 0.88375728408321 144.242 > 2 8 Nd 0.97902933935801 0.93750000000000 0.88375728408321 144.242 > 2 9 Nd 0.02097066064199 0.06250000000000 0.11624271591679 144.242 > 3 10 Nd 0.02097066064199 0.31250000000000 0.11624271591679 144.242 > 3 11 Nd 0.02097066064199 0.56250000000000 0.11624271591679 144.242 > 3 12 Nd 0.02097066064199 0.81250000000000 0.11624271591679 144.242 > 3 *13 Nd 0.30156250665447 0.18750000000000 0.34510021436058 144.242 > 4 14 Nd 0.30156250665447 0.43750000000000 0.34510021436058 144.242 > 4 15 Nd 0.30156250665447 0.68750000000000 0.34510021436058 144.242 > 4 16 Nd 0.30156250665447 0.93750000000000 0.34510021436058 144.242 > 4 17 Nd 0.58925260459560 0.18750000000000 0.89078139222284 144.242 > 5 18 Nd 0.58925260459560 0.43750000000000 0.89078139222284 144.242 > 5 19 Nd 0.58925260459560 0.68750000000000 0.89078139222284 144.242 > 5 20 Nd 0.58925260459560 0.93750000000000 0.89078139222284 144.242 > 5 21 Nd 0.69843749334553 0.06250000000000 0.65489978563942 144.242 > 6 22 Nd 0.69843749334553 0.31250000000000 0.65489978563942 144.242 > 6 23 Nd 0.69843749334553 0.56250000000000 0.65489978563942 144.242 > 6 24 Nd 0.69843749334553 0.81250000000000 0.65489978563942 144.242 > 6 25 Nd 0.19843749334553 0.06250000000000 0.84510021436058 144.242 > 7 26 Nd 0.19843749334553 0.31250000000000 0.84510021436058 144.242 > 7 27 Nd 0.19843749334553 0.56250000000000 0.84510021436058 144.242 > 7 28 Nd 0.19843749334553 0.81250000000000 0.84510021436058 144.242 > 7 29 Nd 0.47902933935801 0.18750000000000 0.61624271591679 144.242 > 8 30 Nd 0.47902933935801 0.43750000000000 0.61624271591679 144.242 > 8 31 Nd 0.47902933935801 0.68750000000000 0.61624271591679 144.242 > 8 32 Nd 0.47902933935801 0.93750000000000 0.61624271591679 144.242 > 8 33 Nd 0.08925260459560 0.18750000000000 0.60921860777716 144.242 > 9 34 Nd 0.08925260459560 0.43750000000000 0.60921860777716 144.242 > 9 35 Nd 0.08925260459560 0.68750000000000 0.60921860777716 144.242 > 9 36 Nd 0.08925260459560 0.93750000000000 0.60921860777716 144.242 > 9 37 Nd 0.41074739540440 0.06250000000000 0.10921860777716 144.242 > 10 38 Nd 0.41074739540440 0.31250000000000 0.10921860777716 144.242 > 10 39 Nd 0.41074739540440 0.56250000000000 0.10921860777716 144.242 > 10 40 Nd 0.41074739540440 0.81250000000000 0.10921860777716 144.242 > 10 41 Nd 0.80156250665447 0.18750000000000 0.15489978563942 144.242 > 11 42 Nd 0.80156250665447 0.43750000000000 0.15489978563942 144.242 > 11 43 Nd 0.80156250665447 0.68750000000000 0.15489978563942 144.242 > 11 44 Nd 0.80156250665447 0.93750000000000 0.15489978563942 144.242 > 11 45 Nd 0.52097066064199 0.06250000000000 0.38375728408321 144.242 > 12 46 Nd 0.52097066064199 0.31250000000000 0.38375728408321 144.242 > 12 47 Nd 0.52097066064199 0.56250000000000 0.38375728408321 144.242 > 12 48 Nd 0.52097066064199 0.81250000000000 0.38375728408321 144.242 > 12 *49 Se 0.56414578214770 0.18750000000000 0.14749022607477 78.960 > 13 50 Se 0.56414578214770 0.43750000000000 0.14749022607477 78.960 > 13 51 Se 0.56414578214770 0.68750000000000 0.14749022607477 78.960 > 13 52 Se 0.56414578214770 0.93750000000000 0.14749022607477 78.960 > 13 53 Se 0.93585421785230 0.06250000000000 0.64749022607477 78.960 > 14 54 Se 0.93585421785230 0.31250000000000 0.64749022607477 78.960 > 14 55 Se 0.93585421785230 0.56250000000000 0.64749022607477 78.960 > 14 56 Se 0.93585421785230 0.81250000000000 0.64749022607477 78.960 > 14 57 Se 0.06414578214770 0.18750000000000 0.35250977392523 78.960 > 15 58 Se 0.06414578214770 0.43750000000000 0.35250977392523 78.960 > 15 59 Se 0.06414578214770 0.68750000000000 0.35250977392523 78.960 > 15 60 Se 0.06414578214770 0.93750000000000 0.35250977392523 78.960 > 15 61 Se 0.43585421785230 0.06250000000000 0.85250977392523 78.960 > 16 62 Se 0.43585421785230 0.31250000000000 0.85250977392523 78.960 > 16 63 Se 0.43585421785230 0.56250000000000 0.85250977392523 78.960 > 16 64 Se 0.43585421785230 0.81250000000000 0.85250977392523 78.960 > 16 *65 Br 0.75529571486983 0.06250000000000 0.94231641083078 79.904 > 17 66 Br 0.75529571486983 0.31250000000000 0.94231641083078 79.904 > 17 67 Br 0.75529571486983 0.56250000000000 0.94231641083078 79.904 > 17 68 Br 0.75529571486983 0.81250000000000 0.94231641083078 79.904 > 17 69 Br 0.74470428513017 0.18750000000000 0.44231641083078 79.904 > 18 70 Br 0.74470428513017 0.43750000000000 0.44231641083078 79.904 > 18 71 Br 0.74470428513017 0.68750000000000 0.44231641083078 79.904 > 18 72 Br 0.74470428513017 0.93750000000000 0.44231641083078 79.904 > 18 73 Br 0.24470428513017 0.18750000000000 0.05768358916922 79.904 > 19 74 Br 0.24470428513017 0.43750000000000 0.05768358916922 79.904 > 19 75 Br 0.24470428513017 0.68750000000000 0.05768358916922 79.904 > 19 76 Br 0.24470428513017 0.93750000000000 0.05768358916922 79.904 > 19 77 Br 0.25529571486983 0.06250000000000 0.55768358916922 79.904 > 20 78 Br 0.25529571486983 0.31250000000000 0.55768358916922 79.904 > 20 79 Br 0.25529571486983 0.56250000000000 0.55768358916922 79.904 > 20 80 Br 0.25529571486983 0.81250000000000 0.55768358916922 79.904 > 20 *81 N 0.44652131692093 0.18750000000000 0.43364369712114 14.007 > 21 82 N 0.44652131692093 0.43750000000000 0.43364369712114 14.007 > 21 83 N 0.44652131692093 0.68750000000000 0.43364369712114 14.007 > 21 84 N 0.44652131692093 0.93750000000000 0.43364369712114 14.007 > 21 85 N 0.05347868307907 0.06250000000000 0.93364369712114 14.007 > 22 86 N 0.05347868307907 0.31250000000000 0.93364369712114 14.007 > 22 87 N 0.05347868307907 0.56250000000000 0.93364369712114 14.007 > 22 88 N 0.05347868307907 0.81250000000000 0.93364369712114 14.007 > 22 *89 N 0.64280926550842 0.18750000000000 0.72699198580801 14.007 > 23 90 N 0.64280926550842 0.43750000000000 0.72699198580801 14.007 > 23 91 N 0.64280926550842 0.68750000000000 0.72699198580801 14.007 > 23 92 N 0.64280926550842 0.93750000000000 0.72699198580801 14.007 > 23 93 N 0.35719073449158 0.06250000000000 0.27300801419199 14.007 > 24 94 N 0.35719073449158 0.31250000000000 0.27300801419199 14.007 > 24 95 N 0.35719073449158 0.56250000000000 0.27300801419199 14.007 > 24 96 N 0.35719073449158 0.81250000000000 0.27300801419199 14.007 > 24 97 N 0.55347868307907 0.06250000000000 0.56635630287886 14.007 > 25 98 N 0.55347868307907 0.31250000000000 0.56635630287886 14.007 > 25 99 N 0.55347868307907 0.56250000000000 0.56635630287886 14.007 > 25 100 N 0.55347868307907 0.81250000000000 0.56635630287886 14.007 > 25 101 N 0.14280926550842 0.18750000000000 0.77300801419199 14.007 > 26 102 N 0.14280926550842 0.43750000000000 0.77300801419199 14.007 > 26 103 N 0.14280926550842 0.68750000000000 0.77300801419199 14.007 > 26 104 N 0.14280926550842 0.93750000000000 0.77300801419199 14.007 > 26 105 N 0.85719073449158 0.06250000000000 0.22699198580801 14.007 > 27 106 N 0.85719073449158 0.31250000000000 0.22699198580801 14.007 > 27 107 N 0.85719073449158 0.56250000000000 0.22699198580801 14.007 > 27 108 N 0.85719073449158 0.81250000000000 0.22699198580801 14.007 > 27 109 N 0.94652131692093 0.18750000000000 0.06635630287886 14.007 > 28 110 N 0.94652131692093 0.43750000000000 0.06635630287886 14.007 > 28 111 N 0.94652131692093 0.68750000000000 0.06635630287886 14.007 > 28 112 N 0.94652131692093 0.93750000000000 0.06635630287886 14.007 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.9107108 0.0000000 0.0000000 0.0000000 7.3921608 0.0000000 0.0000000 0.0000000 7.3639942 -------------------------- Born effective charges -------------------------- 1 Nd 2.9781611 0.0000000 0.1882746 0.0000000 3.6691547 0.0000000 0.6614103 0.0000000 4.0900235 2 Nd 2.4982408 0.0000000 -0.6245913 0.0000000 4.6409593 0.0000000 -1.1307097 0.0000000 4.1334394 3 Nd 2.4982408 0.0000000 -0.6245913 0.0000000 4.6409593 0.0000000 -1.1307097 0.0000000 4.1334394 4 Nd 3.7587874 0.0000000 0.0806527 0.0000000 4.3232010 0.0000000 0.4797278 0.0000000 3.0306848 5 Nd 2.9781611 0.0000000 -0.1882746 0.0000000 3.6691547 0.0000000 -0.6614103 0.0000000 4.0900235 6 Nd 3.7587874 0.0000000 0.0806527 0.0000000 4.3232010 0.0000000 0.4797278 0.0000000 3.0306848 7 Nd 3.7587874 0.0000000 -0.0806527 0.0000000 4.3232010 0.0000000 -0.4797278 0.0000000 3.0306848 8 Nd 2.4982408 0.0000000 0.6245913 0.0000000 4.6409593 0.0000000 1.1307097 0.0000000 4.1334394 9 Nd 2.9781611 0.0000000 0.1882746 0.0000000 3.6691547 0.0000000 0.6614103 0.0000000 4.0900235 10 Nd 2.9781611 0.0000000 -0.1882746 0.0000000 3.6691547 0.0000000 -0.6614103 0.0000000 4.0900235 11 Nd 3.7587874 0.0000000 -0.0806527 0.0000000 4.3232010 0.0000000 -0.4797278 0.0000000 3.0306848 12 Nd 2.4982408 0.0000000 0.6245913 0.0000000 4.6409593 0.0000000 1.1307097 0.0000000 4.1334394 13 Se -2.4101345 0.0000000 -0.2018847 0.0000000 -2.6711166 0.0000000 0.1407883 0.0000000 -2.0883636 14 Se -2.4101345 0.0000000 0.2018847 0.0000000 -2.6711166 0.0000000 -0.1407883 0.0000000 -2.0883636 15 Se -2.4101345 0.0000000 0.2018847 0.0000000 -2.6711166 0.0000000 -0.1407883 0.0000000 -2.0883636 16 Se -2.4101345 0.0000000 -0.2018847 0.0000000 -2.6711166 0.0000000 0.1407883 0.0000000 -2.0883636 17 Br -1.6098647 0.0000000 -0.3693782 0.0000000 -1.9398991 0.0000000 -0.1141407 0.0000000 -1.2299316 18 Br -1.6098647 0.0000000 0.3693782 0.0000000 -1.9398991 0.0000000 0.1141407 0.0000000 -1.2299316 19 Br -1.6098647 0.0000000 -0.3693782 0.0000000 -1.9398991 0.0000000 -0.1141407 0.0000000 -1.2299316 20 Br -1.6098647 0.0000000 0.3693782 0.0000000 -1.9398991 0.0000000 0.1141407 0.0000000 -1.2299316 21 N -3.0208921 0.0000000 -0.9457114 0.0000000 -3.9930510 0.0000000 -1.2057367 0.0000000 -3.6138679 22 N -3.0208921 0.0000000 0.9457114 0.0000000 -3.9930510 0.0000000 1.2057367 0.0000000 -3.6138679 23 N -2.1942980 0.0000000 0.7800542 0.0000000 -4.0292482 0.0000000 0.4771607 0.0000000 -4.3219846 24 N -2.1942980 0.0000000 0.7800542 0.0000000 -4.0292482 0.0000000 0.4771607 0.0000000 -4.3219846 25 N -3.0208921 0.0000000 -0.9457114 0.0000000 -3.9930510 0.0000000 -1.2057367 0.0000000 -3.6138679 26 N -2.1942980 0.0000000 -0.7800542 0.0000000 -4.0292482 0.0000000 -0.4771607 0.0000000 -4.3219846 27 N -2.1942980 0.0000000 -0.7800542 0.0000000 -4.0292482 0.0000000 -0.4771607 0.0000000 -4.3219846 28 N -3.0208921 0.0000000 0.9457114 0.0000000 -3.9930510 0.0000000 1.2057367 0.0000000 -3.6138679 ---------------------------------------------------------------------------- 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: 1918 Number of blocks in projector: 1918 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: 490 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 294 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 294 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 280 Use standard eigh solver. Tree of FC basis block matrices: - (1918, 1883), data: False |-- (280, 273), data: True |-- (280, 273), data: True |-- (280, 273), data: True |-- (294, 294), data: True |-- (294, 294), data: True |-- (490, 476), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 480 - Time: 3.086 Solver_block: 200 / 480 - Time: 3.108 Solver_block: 300 / 480 - Time: 3.104 Solver_block: 400 / 480 - Time: 3.108 Solver_block: 480 / 480 - Time: 2.516 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 14.972 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) 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: 1918 Number of blocks in projector: 1918 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: 490 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 294 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 294 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 280 Use standard eigh solver. Tree of FC basis block matrices: - (1918, 1883), data: False |-- (280, 273), data: True |-- (280, 273), data: True |-- (280, 273), data: True |-- (294, 294), data: True |-- (294, 294), data: True |-- (490, 476), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 20:10:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 20:10:09]------------------------- 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 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.184613960000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.065098430000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.470435989999999 Atomic positions (fractional): 1 Nd 0.91074739540440 0.25000000000000 0.39078139222284 144.242 2 Nd 0.97902933935801 0.75000000000000 0.88375728408321 144.242 3 Nd 0.02097066064199 0.25000000000000 0.11624271591679 144.242 4 Nd 0.30156250665447 0.75000000000000 0.34510021436058 144.242 5 Nd 0.58925260459560 0.75000000000000 0.89078139222284 144.242 6 Nd 0.69843749334553 0.25000000000000 0.65489978563942 144.242 7 Nd 0.19843749334553 0.25000000000000 0.84510021436058 144.242 8 Nd 0.47902933935801 0.75000000000000 0.61624271591679 144.242 9 Nd 0.08925260459560 0.75000000000000 0.60921860777716 144.242 10 Nd 0.41074739540440 0.25000000000000 0.10921860777716 144.242 11 Nd 0.80156250665447 0.75000000000000 0.15489978563942 144.242 12 Nd 0.52097066064199 0.25000000000000 0.38375728408321 144.242 13 Se 0.56414578214770 0.75000000000000 0.14749022607477 78.960 14 Se 0.93585421785230 0.25000000000000 0.64749022607477 78.960 15 Se 0.06414578214770 0.75000000000000 0.35250977392523 78.960 16 Se 0.43585421785230 0.25000000000000 0.85250977392523 78.960 17 Br 0.75529571486983 0.25000000000000 0.94231641083078 79.904 18 Br 0.74470428513017 0.75000000000000 0.44231641083078 79.904 19 Br 0.24470428513017 0.75000000000000 0.05768358916922 79.904 20 Br 0.25529571486983 0.25000000000000 0.55768358916922 79.904 21 N 0.44652131692093 0.75000000000000 0.43364369712114 14.007 22 N 0.05347868307907 0.25000000000000 0.93364369712114 14.007 23 N 0.64280926550842 0.75000000000000 0.72699198580801 14.007 24 N 0.35719073449158 0.25000000000000 0.27300801419199 14.007 25 N 0.55347868307907 0.25000000000000 0.56635630287886 14.007 26 N 0.14280926550842 0.75000000000000 0.77300801419199 14.007 27 N 0.85719073449158 0.25000000000000 0.22699198580801 14.007 28 N 0.94652131692093 0.75000000000000 0.06635630287886 14.007 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.184613960000000 0.000000000000000 0.000000000000000 b 0.000000000000000 16.260393720000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.470435989999999 Atomic positions (fractional): 1 Nd 0.91074739540440 0.06250000000000 0.39078139222284 144.242 > 1 2 Nd 0.91074739540440 0.31250000000000 0.39078139222284 144.242 > 1 3 Nd 0.91074739540440 0.56250000000000 0.39078139222284 144.242 > 1 4 Nd 0.91074739540440 0.81250000000000 0.39078139222284 144.242 > 1 5 Nd 0.97902933935801 0.18750000000000 0.88375728408321 144.242 > 5 6 Nd 0.97902933935801 0.43750000000000 0.88375728408321 144.242 > 5 7 Nd 0.97902933935801 0.68750000000000 0.88375728408321 144.242 > 5 8 Nd 0.97902933935801 0.93750000000000 0.88375728408321 144.242 > 5 9 Nd 0.02097066064199 0.06250000000000 0.11624271591679 144.242 > 9 10 Nd 0.02097066064199 0.31250000000000 0.11624271591679 144.242 > 9 11 Nd 0.02097066064199 0.56250000000000 0.11624271591679 144.242 > 9 12 Nd 0.02097066064199 0.81250000000000 0.11624271591679 144.242 > 9 13 Nd 0.30156250665447 0.18750000000000 0.34510021436058 144.242 > 13 14 Nd 0.30156250665447 0.43750000000000 0.34510021436058 144.242 > 13 15 Nd 0.30156250665447 0.68750000000000 0.34510021436058 144.242 > 13 16 Nd 0.30156250665447 0.93750000000000 0.34510021436058 144.242 > 13 17 Nd 0.58925260459560 0.18750000000000 0.89078139222284 144.242 > 17 18 Nd 0.58925260459560 0.43750000000000 0.89078139222284 144.242 > 17 19 Nd 0.58925260459560 0.68750000000000 0.89078139222284 144.242 > 17 20 Nd 0.58925260459560 0.93750000000000 0.89078139222284 144.242 > 17 21 Nd 0.69843749334553 0.06250000000000 0.65489978563942 144.242 > 21 22 Nd 0.69843749334553 0.31250000000000 0.65489978563942 144.242 > 21 23 Nd 0.69843749334553 0.56250000000000 0.65489978563942 144.242 > 21 24 Nd 0.69843749334553 0.81250000000000 0.65489978563942 144.242 > 21 25 Nd 0.19843749334553 0.06250000000000 0.84510021436058 144.242 > 25 26 Nd 0.19843749334553 0.31250000000000 0.84510021436058 144.242 > 25 27 Nd 0.19843749334553 0.56250000000000 0.84510021436058 144.242 > 25 28 Nd 0.19843749334553 0.81250000000000 0.84510021436058 144.242 > 25 29 Nd 0.47902933935801 0.18750000000000 0.61624271591679 144.242 > 29 30 Nd 0.47902933935801 0.43750000000000 0.61624271591679 144.242 > 29 31 Nd 0.47902933935801 0.68750000000000 0.61624271591679 144.242 > 29 32 Nd 0.47902933935801 0.93750000000000 0.61624271591679 144.242 > 29 33 Nd 0.08925260459560 0.18750000000000 0.60921860777716 144.242 > 33 34 Nd 0.08925260459560 0.43750000000000 0.60921860777716 144.242 > 33 35 Nd 0.08925260459560 0.68750000000000 0.60921860777716 144.242 > 33 36 Nd 0.08925260459560 0.93750000000000 0.60921860777716 144.242 > 33 37 Nd 0.41074739540440 0.06250000000000 0.10921860777716 144.242 > 37 38 Nd 0.41074739540440 0.31250000000000 0.10921860777716 144.242 > 37 39 Nd 0.41074739540440 0.56250000000000 0.10921860777716 144.242 > 37 40 Nd 0.41074739540440 0.81250000000000 0.10921860777716 144.242 > 37 41 Nd 0.80156250665447 0.18750000000000 0.15489978563942 144.242 > 41 42 Nd 0.80156250665447 0.43750000000000 0.15489978563942 144.242 > 41 43 Nd 0.80156250665447 0.68750000000000 0.15489978563942 144.242 > 41 44 Nd 0.80156250665447 0.93750000000000 0.15489978563942 144.242 > 41 45 Nd 0.52097066064199 0.06250000000000 0.38375728408321 144.242 > 45 46 Nd 0.52097066064199 0.31250000000000 0.38375728408321 144.242 > 45 47 Nd 0.52097066064199 0.56250000000000 0.38375728408321 144.242 > 45 48 Nd 0.52097066064199 0.81250000000000 0.38375728408321 144.242 > 45 49 Se 0.56414578214770 0.18750000000000 0.14749022607477 78.960 > 49 50 Se 0.56414578214770 0.43750000000000 0.14749022607477 78.960 > 49 51 Se 0.56414578214770 0.68750000000000 0.14749022607477 78.960 > 49 52 Se 0.56414578214770 0.93750000000000 0.14749022607477 78.960 > 49 53 Se 0.93585421785230 0.06250000000000 0.64749022607477 78.960 > 53 54 Se 0.93585421785230 0.31250000000000 0.64749022607477 78.960 > 53 55 Se 0.93585421785230 0.56250000000000 0.64749022607477 78.960 > 53 56 Se 0.93585421785230 0.81250000000000 0.64749022607477 78.960 > 53 57 Se 0.06414578214770 0.18750000000000 0.35250977392523 78.960 > 57 58 Se 0.06414578214770 0.43750000000000 0.35250977392523 78.960 > 57 59 Se 0.06414578214770 0.68750000000000 0.35250977392523 78.960 > 57 60 Se 0.06414578214770 0.93750000000000 0.35250977392523 78.960 > 57 61 Se 0.43585421785230 0.06250000000000 0.85250977392523 78.960 > 61 62 Se 0.43585421785230 0.31250000000000 0.85250977392523 78.960 > 61 63 Se 0.43585421785230 0.56250000000000 0.85250977392523 78.960 > 61 64 Se 0.43585421785230 0.81250000000000 0.85250977392523 78.960 > 61 65 Br 0.75529571486983 0.06250000000000 0.94231641083078 79.904 > 65 66 Br 0.75529571486983 0.31250000000000 0.94231641083078 79.904 > 65 67 Br 0.75529571486983 0.56250000000000 0.94231641083078 79.904 > 65 68 Br 0.75529571486983 0.81250000000000 0.94231641083078 79.904 > 65 69 Br 0.74470428513017 0.18750000000000 0.44231641083078 79.904 > 69 70 Br 0.74470428513017 0.43750000000000 0.44231641083078 79.904 > 69 71 Br 0.74470428513017 0.68750000000000 0.44231641083078 79.904 > 69 72 Br 0.74470428513017 0.93750000000000 0.44231641083078 79.904 > 69 73 Br 0.24470428513017 0.18750000000000 0.05768358916922 79.904 > 73 74 Br 0.24470428513017 0.43750000000000 0.05768358916922 79.904 > 73 75 Br 0.24470428513017 0.68750000000000 0.05768358916922 79.904 > 73 76 Br 0.24470428513017 0.93750000000000 0.05768358916922 79.904 > 73 77 Br 0.25529571486983 0.06250000000000 0.55768358916922 79.904 > 77 78 Br 0.25529571486983 0.31250000000000 0.55768358916922 79.904 > 77 79 Br 0.25529571486983 0.56250000000000 0.55768358916922 79.904 > 77 80 Br 0.25529571486983 0.81250000000000 0.55768358916922 79.904 > 77 81 N 0.44652131692093 0.18750000000000 0.43364369712114 14.007 > 81 82 N 0.44652131692093 0.43750000000000 0.43364369712114 14.007 > 81 83 N 0.44652131692093 0.68750000000000 0.43364369712114 14.007 > 81 84 N 0.44652131692093 0.93750000000000 0.43364369712114 14.007 > 81 85 N 0.05347868307907 0.06250000000000 0.93364369712114 14.007 > 85 86 N 0.05347868307907 0.31250000000000 0.93364369712114 14.007 > 85 87 N 0.05347868307907 0.56250000000000 0.93364369712114 14.007 > 85 88 N 0.05347868307907 0.81250000000000 0.93364369712114 14.007 > 85 89 N 0.64280926550842 0.18750000000000 0.72699198580801 14.007 > 89 90 N 0.64280926550842 0.43750000000000 0.72699198580801 14.007 > 89 91 N 0.64280926550842 0.68750000000000 0.72699198580801 14.007 > 89 92 N 0.64280926550842 0.93750000000000 0.72699198580801 14.007 > 89 93 N 0.35719073449158 0.06250000000000 0.27300801419199 14.007 > 93 94 N 0.35719073449158 0.31250000000000 0.27300801419199 14.007 > 93 95 N 0.35719073449158 0.56250000000000 0.27300801419199 14.007 > 93 96 N 0.35719073449158 0.81250000000000 0.27300801419199 14.007 > 93 97 N 0.55347868307907 0.06250000000000 0.56635630287886 14.007 > 97 98 N 0.55347868307907 0.31250000000000 0.56635630287886 14.007 > 97 99 N 0.55347868307907 0.56250000000000 0.56635630287886 14.007 > 97 100 N 0.55347868307907 0.81250000000000 0.56635630287886 14.007 > 97 101 N 0.14280926550842 0.18750000000000 0.77300801419199 14.007 > 101 102 N 0.14280926550842 0.43750000000000 0.77300801419199 14.007 > 101 103 N 0.14280926550842 0.68750000000000 0.77300801419199 14.007 > 101 104 N 0.14280926550842 0.93750000000000 0.77300801419199 14.007 > 101 105 N 0.85719073449158 0.06250000000000 0.22699198580801 14.007 > 105 106 N 0.85719073449158 0.31250000000000 0.22699198580801 14.007 > 105 107 N 0.85719073449158 0.56250000000000 0.22699198580801 14.007 > 105 108 N 0.85719073449158 0.81250000000000 0.22699198580801 14.007 > 105 109 N 0.94652131692093 0.18750000000000 0.06635630287886 14.007 > 109 110 N 0.94652131692093 0.43750000000000 0.06635630287886 14.007 > 109 111 N 0.94652131692093 0.68750000000000 0.06635630287886 14.007 > 109 112 N 0.94652131692093 0.93750000000000 0.06635630287886 14.007 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.9107108 0.0000000 0.0000000 0.0000000 7.3921608 0.0000000 0.0000000 0.0000000 7.3639942 -------------------------- Born effective charges -------------------------- 1 Nd 2.9781611 0.0000000 0.1882746 0.0000000 3.6691547 0.0000000 0.6614103 0.0000000 4.0900235 2 Nd 2.4982408 0.0000000 -0.6245913 0.0000000 4.6409593 0.0000000 -1.1307097 0.0000000 4.1334394 3 Nd 2.4982408 0.0000000 -0.6245913 0.0000000 4.6409593 0.0000000 -1.1307097 0.0000000 4.1334394 4 Nd 3.7587874 0.0000000 0.0806527 0.0000000 4.3232010 0.0000000 0.4797278 0.0000000 3.0306848 5 Nd 2.9781611 0.0000000 -0.1882746 0.0000000 3.6691547 0.0000000 -0.6614103 0.0000000 4.0900235 6 Nd 3.7587874 0.0000000 0.0806527 0.0000000 4.3232010 0.0000000 0.4797278 0.0000000 3.0306848 7 Nd 3.7587874 0.0000000 -0.0806527 0.0000000 4.3232010 0.0000000 -0.4797278 0.0000000 3.0306848 8 Nd 2.4982408 0.0000000 0.6245913 0.0000000 4.6409593 0.0000000 1.1307097 0.0000000 4.1334394 9 Nd 2.9781611 0.0000000 0.1882746 0.0000000 3.6691547 0.0000000 0.6614103 0.0000000 4.0900235 10 Nd 2.9781611 0.0000000 -0.1882746 0.0000000 3.6691547 0.0000000 -0.6614103 0.0000000 4.0900235 11 Nd 3.7587874 0.0000000 -0.0806527 0.0000000 4.3232010 0.0000000 -0.4797278 0.0000000 3.0306848 12 Nd 2.4982408 0.0000000 0.6245913 0.0000000 4.6409593 0.0000000 1.1307097 0.0000000 4.1334394 13 Se -2.4101345 0.0000000 -0.2018847 0.0000000 -2.6711166 0.0000000 0.1407883 0.0000000 -2.0883636 14 Se -2.4101345 0.0000000 0.2018847 0.0000000 -2.6711166 0.0000000 -0.1407883 0.0000000 -2.0883636 15 Se -2.4101345 0.0000000 0.2018847 0.0000000 -2.6711166 0.0000000 -0.1407883 0.0000000 -2.0883636 16 Se -2.4101345 0.0000000 -0.2018847 0.0000000 -2.6711166 0.0000000 0.1407883 0.0000000 -2.0883636 17 Br -1.6098647 0.0000000 -0.3693782 0.0000000 -1.9398991 0.0000000 -0.1141407 0.0000000 -1.2299316 18 Br -1.6098647 0.0000000 0.3693782 0.0000000 -1.9398991 0.0000000 0.1141407 0.0000000 -1.2299316 19 Br -1.6098647 0.0000000 -0.3693782 0.0000000 -1.9398991 0.0000000 -0.1141407 0.0000000 -1.2299316 20 Br -1.6098647 0.0000000 0.3693782 0.0000000 -1.9398991 0.0000000 0.1141407 0.0000000 -1.2299316 21 N -3.0208921 0.0000000 -0.9457114 0.0000000 -3.9930510 0.0000000 -1.2057367 0.0000000 -3.6138679 22 N -3.0208921 0.0000000 0.9457114 0.0000000 -3.9930510 0.0000000 1.2057367 0.0000000 -3.6138679 23 N -2.1942980 0.0000000 0.7800542 0.0000000 -4.0292482 0.0000000 0.4771607 0.0000000 -4.3219846 24 N -2.1942980 0.0000000 0.7800542 0.0000000 -4.0292482 0.0000000 0.4771607 0.0000000 -4.3219846 25 N -3.0208921 0.0000000 -0.9457114 0.0000000 -3.9930510 0.0000000 -1.2057367 0.0000000 -3.6138679 26 N -2.1942980 0.0000000 -0.7800542 0.0000000 -4.0292482 0.0000000 -0.4771607 0.0000000 -4.3219846 27 N -2.1942980 0.0000000 -0.7800542 0.0000000 -4.0292482 0.0000000 -0.4771607 0.0000000 -4.3219846 28 N -3.0208921 0.0000000 0.9457114 0.0000000 -3.9930510 0.0000000 1.2057367 0.0000000 -3.6138679 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 5, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 13, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 89, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000001 (xxx) -0.00000001 (xxx) -0.00000001 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xz) 0.00000000 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 20:10:34]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 20:10:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.184613960000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.065098430000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.470435989999999 Atomic positions (fractional): 1 Nd 0.91074739540440 0.25000000000000 0.39078139222284 144.242 2 Nd 0.97902933935801 0.75000000000000 0.88375728408321 144.242 3 Nd 0.02097066064199 0.25000000000000 0.11624271591679 144.242 4 Nd 0.30156250665447 0.75000000000000 0.34510021436058 144.242 5 Nd 0.58925260459560 0.75000000000000 0.89078139222284 144.242 6 Nd 0.69843749334553 0.25000000000000 0.65489978563942 144.242 7 Nd 0.19843749334553 0.25000000000000 0.84510021436058 144.242 8 Nd 0.47902933935801 0.75000000000000 0.61624271591679 144.242 9 Nd 0.08925260459560 0.75000000000000 0.60921860777716 144.242 10 Nd 0.41074739540440 0.25000000000000 0.10921860777716 144.242 11 Nd 0.80156250665447 0.75000000000000 0.15489978563942 144.242 12 Nd 0.52097066064199 0.25000000000000 0.38375728408321 144.242 13 Se 0.56414578214770 0.75000000000000 0.14749022607477 78.960 14 Se 0.93585421785230 0.25000000000000 0.64749022607477 78.960 15 Se 0.06414578214770 0.75000000000000 0.35250977392523 78.960 16 Se 0.43585421785230 0.25000000000000 0.85250977392523 78.960 17 Br 0.75529571486983 0.25000000000000 0.94231641083078 79.904 18 Br 0.74470428513017 0.75000000000000 0.44231641083078 79.904 19 Br 0.24470428513017 0.75000000000000 0.05768358916922 79.904 20 Br 0.25529571486983 0.25000000000000 0.55768358916922 79.904 21 N 0.44652131692093 0.75000000000000 0.43364369712114 14.007 22 N 0.05347868307907 0.25000000000000 0.93364369712114 14.007 23 N 0.64280926550842 0.75000000000000 0.72699198580801 14.007 24 N 0.35719073449158 0.25000000000000 0.27300801419199 14.007 25 N 0.55347868307907 0.25000000000000 0.56635630287886 14.007 26 N 0.14280926550842 0.75000000000000 0.77300801419199 14.007 27 N 0.85719073449158 0.25000000000000 0.22699198580801 14.007 28 N 0.94652131692093 0.75000000000000 0.06635630287886 14.007 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.184613960000000 0.000000000000000 0.000000000000000 b 0.000000000000000 16.260393720000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.470435989999999 Atomic positions (fractional): 1 Nd 0.91074739540440 0.06250000000000 0.39078139222284 144.242 > 1 2 Nd 0.91074739540440 0.31250000000000 0.39078139222284 144.242 > 1 3 Nd 0.91074739540440 0.56250000000000 0.39078139222284 144.242 > 1 4 Nd 0.91074739540440 0.81250000000000 0.39078139222284 144.242 > 1 5 Nd 0.97902933935801 0.18750000000000 0.88375728408321 144.242 > 5 6 Nd 0.97902933935801 0.43750000000000 0.88375728408321 144.242 > 5 7 Nd 0.97902933935801 0.68750000000000 0.88375728408321 144.242 > 5 8 Nd 0.97902933935801 0.93750000000000 0.88375728408321 144.242 > 5 9 Nd 0.02097066064199 0.06250000000000 0.11624271591679 144.242 > 9 10 Nd 0.02097066064199 0.31250000000000 0.11624271591679 144.242 > 9 11 Nd 0.02097066064199 0.56250000000000 0.11624271591679 144.242 > 9 12 Nd 0.02097066064199 0.81250000000000 0.11624271591679 144.242 > 9 13 Nd 0.30156250665447 0.18750000000000 0.34510021436058 144.242 > 13 14 Nd 0.30156250665447 0.43750000000000 0.34510021436058 144.242 > 13 15 Nd 0.30156250665447 0.68750000000000 0.34510021436058 144.242 > 13 16 Nd 0.30156250665447 0.93750000000000 0.34510021436058 144.242 > 13 17 Nd 0.58925260459560 0.18750000000000 0.89078139222284 144.242 > 17 18 Nd 0.58925260459560 0.43750000000000 0.89078139222284 144.242 > 17 19 Nd 0.58925260459560 0.68750000000000 0.89078139222284 144.242 > 17 20 Nd 0.58925260459560 0.93750000000000 0.89078139222284 144.242 > 17 21 Nd 0.69843749334553 0.06250000000000 0.65489978563942 144.242 > 21 22 Nd 0.69843749334553 0.31250000000000 0.65489978563942 144.242 > 21 23 Nd 0.69843749334553 0.56250000000000 0.65489978563942 144.242 > 21 24 Nd 0.69843749334553 0.81250000000000 0.65489978563942 144.242 > 21 25 Nd 0.19843749334553 0.06250000000000 0.84510021436058 144.242 > 25 26 Nd 0.19843749334553 0.31250000000000 0.84510021436058 144.242 > 25 27 Nd 0.19843749334553 0.56250000000000 0.84510021436058 144.242 > 25 28 Nd 0.19843749334553 0.81250000000000 0.84510021436058 144.242 > 25 29 Nd 0.47902933935801 0.18750000000000 0.61624271591679 144.242 > 29 30 Nd 0.47902933935801 0.43750000000000 0.61624271591679 144.242 > 29 31 Nd 0.47902933935801 0.68750000000000 0.61624271591679 144.242 > 29 32 Nd 0.47902933935801 0.93750000000000 0.61624271591679 144.242 > 29 33 Nd 0.08925260459560 0.18750000000000 0.60921860777716 144.242 > 33 34 Nd 0.08925260459560 0.43750000000000 0.60921860777716 144.242 > 33 35 Nd 0.08925260459560 0.68750000000000 0.60921860777716 144.242 > 33 36 Nd 0.08925260459560 0.93750000000000 0.60921860777716 144.242 > 33 37 Nd 0.41074739540440 0.06250000000000 0.10921860777716 144.242 > 37 38 Nd 0.41074739540440 0.31250000000000 0.10921860777716 144.242 > 37 39 Nd 0.41074739540440 0.56250000000000 0.10921860777716 144.242 > 37 40 Nd 0.41074739540440 0.81250000000000 0.10921860777716 144.242 > 37 41 Nd 0.80156250665447 0.18750000000000 0.15489978563942 144.242 > 41 42 Nd 0.80156250665447 0.43750000000000 0.15489978563942 144.242 > 41 43 Nd 0.80156250665447 0.68750000000000 0.15489978563942 144.242 > 41 44 Nd 0.80156250665447 0.93750000000000 0.15489978563942 144.242 > 41 45 Nd 0.52097066064199 0.06250000000000 0.38375728408321 144.242 > 45 46 Nd 0.52097066064199 0.31250000000000 0.38375728408321 144.242 > 45 47 Nd 0.52097066064199 0.56250000000000 0.38375728408321 144.242 > 45 48 Nd 0.52097066064199 0.81250000000000 0.38375728408321 144.242 > 45 49 Se 0.56414578214770 0.18750000000000 0.14749022607477 78.960 > 49 50 Se 0.56414578214770 0.43750000000000 0.14749022607477 78.960 > 49 51 Se 0.56414578214770 0.68750000000000 0.14749022607477 78.960 > 49 52 Se 0.56414578214770 0.93750000000000 0.14749022607477 78.960 > 49 53 Se 0.93585421785230 0.06250000000000 0.64749022607477 78.960 > 53 54 Se 0.93585421785230 0.31250000000000 0.64749022607477 78.960 > 53 55 Se 0.93585421785230 0.56250000000000 0.64749022607477 78.960 > 53 56 Se 0.93585421785230 0.81250000000000 0.64749022607477 78.960 > 53 57 Se 0.06414578214770 0.18750000000000 0.35250977392523 78.960 > 57 58 Se 0.06414578214770 0.43750000000000 0.35250977392523 78.960 > 57 59 Se 0.06414578214770 0.68750000000000 0.35250977392523 78.960 > 57 60 Se 0.06414578214770 0.93750000000000 0.35250977392523 78.960 > 57 61 Se 0.43585421785230 0.06250000000000 0.85250977392523 78.960 > 61 62 Se 0.43585421785230 0.31250000000000 0.85250977392523 78.960 > 61 63 Se 0.43585421785230 0.56250000000000 0.85250977392523 78.960 > 61 64 Se 0.43585421785230 0.81250000000000 0.85250977392523 78.960 > 61 65 Br 0.75529571486983 0.06250000000000 0.94231641083078 79.904 > 65 66 Br 0.75529571486983 0.31250000000000 0.94231641083078 79.904 > 65 67 Br 0.75529571486983 0.56250000000000 0.94231641083078 79.904 > 65 68 Br 0.75529571486983 0.81250000000000 0.94231641083078 79.904 > 65 69 Br 0.74470428513017 0.18750000000000 0.44231641083078 79.904 > 69 70 Br 0.74470428513017 0.43750000000000 0.44231641083078 79.904 > 69 71 Br 0.74470428513017 0.68750000000000 0.44231641083078 79.904 > 69 72 Br 0.74470428513017 0.93750000000000 0.44231641083078 79.904 > 69 73 Br 0.24470428513017 0.18750000000000 0.05768358916922 79.904 > 73 74 Br 0.24470428513017 0.43750000000000 0.05768358916922 79.904 > 73 75 Br 0.24470428513017 0.68750000000000 0.05768358916922 79.904 > 73 76 Br 0.24470428513017 0.93750000000000 0.05768358916922 79.904 > 73 77 Br 0.25529571486983 0.06250000000000 0.55768358916922 79.904 > 77 78 Br 0.25529571486983 0.31250000000000 0.55768358916922 79.904 > 77 79 Br 0.25529571486983 0.56250000000000 0.55768358916922 79.904 > 77 80 Br 0.25529571486983 0.81250000000000 0.55768358916922 79.904 > 77 81 N 0.44652131692093 0.18750000000000 0.43364369712114 14.007 > 81 82 N 0.44652131692093 0.43750000000000 0.43364369712114 14.007 > 81 83 N 0.44652131692093 0.68750000000000 0.43364369712114 14.007 > 81 84 N 0.44652131692093 0.93750000000000 0.43364369712114 14.007 > 81 85 N 0.05347868307907 0.06250000000000 0.93364369712114 14.007 > 85 86 N 0.05347868307907 0.31250000000000 0.93364369712114 14.007 > 85 87 N 0.05347868307907 0.56250000000000 0.93364369712114 14.007 > 85 88 N 0.05347868307907 0.81250000000000 0.93364369712114 14.007 > 85 89 N 0.64280926550842 0.18750000000000 0.72699198580801 14.007 > 89 90 N 0.64280926550842 0.43750000000000 0.72699198580801 14.007 > 89 91 N 0.64280926550842 0.68750000000000 0.72699198580801 14.007 > 89 92 N 0.64280926550842 0.93750000000000 0.72699198580801 14.007 > 89 93 N 0.35719073449158 0.06250000000000 0.27300801419199 14.007 > 93 94 N 0.35719073449158 0.31250000000000 0.27300801419199 14.007 > 93 95 N 0.35719073449158 0.56250000000000 0.27300801419199 14.007 > 93 96 N 0.35719073449158 0.81250000000000 0.27300801419199 14.007 > 93 97 N 0.55347868307907 0.06250000000000 0.56635630287886 14.007 > 97 98 N 0.55347868307907 0.31250000000000 0.56635630287886 14.007 > 97 99 N 0.55347868307907 0.56250000000000 0.56635630287886 14.007 > 97 100 N 0.55347868307907 0.81250000000000 0.56635630287886 14.007 > 97 101 N 0.14280926550842 0.18750000000000 0.77300801419199 14.007 > 101 102 N 0.14280926550842 0.43750000000000 0.77300801419199 14.007 > 101 103 N 0.14280926550842 0.68750000000000 0.77300801419199 14.007 > 101 104 N 0.14280926550842 0.93750000000000 0.77300801419199 14.007 > 101 105 N 0.85719073449158 0.06250000000000 0.22699198580801 14.007 > 105 106 N 0.85719073449158 0.31250000000000 0.22699198580801 14.007 > 105 107 N 0.85719073449158 0.56250000000000 0.22699198580801 14.007 > 105 108 N 0.85719073449158 0.81250000000000 0.22699198580801 14.007 > 105 109 N 0.94652131692093 0.18750000000000 0.06635630287886 14.007 > 109 110 N 0.94652131692093 0.43750000000000 0.06635630287886 14.007 > 109 111 N 0.94652131692093 0.68750000000000 0.06635630287886 14.007 > 109 112 N 0.94652131692093 0.93750000000000 0.06635630287886 14.007 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.9107108 0.0000000 0.0000000 0.0000000 7.3921608 0.0000000 0.0000000 0.0000000 7.3639942 -------------------------- Born effective charges -------------------------- 1 Nd 2.9781611 0.0000000 0.1882746 0.0000000 3.6691547 0.0000000 0.6614103 0.0000000 4.0900235 2 Nd 2.4982408 0.0000000 -0.6245913 0.0000000 4.6409593 0.0000000 -1.1307097 0.0000000 4.1334394 3 Nd 2.4982408 0.0000000 -0.6245913 0.0000000 4.6409593 0.0000000 -1.1307097 0.0000000 4.1334394 4 Nd 3.7587874 0.0000000 0.0806527 0.0000000 4.3232010 0.0000000 0.4797278 0.0000000 3.0306848 5 Nd 2.9781611 0.0000000 -0.1882746 0.0000000 3.6691547 0.0000000 -0.6614103 0.0000000 4.0900235 6 Nd 3.7587874 0.0000000 0.0806527 0.0000000 4.3232010 0.0000000 0.4797278 0.0000000 3.0306848 7 Nd 3.7587874 0.0000000 -0.0806527 0.0000000 4.3232010 0.0000000 -0.4797278 0.0000000 3.0306848 8 Nd 2.4982408 0.0000000 0.6245913 0.0000000 4.6409593 0.0000000 1.1307097 0.0000000 4.1334394 9 Nd 2.9781611 0.0000000 0.1882746 0.0000000 3.6691547 0.0000000 0.6614103 0.0000000 4.0900235 10 Nd 2.9781611 0.0000000 -0.1882746 0.0000000 3.6691547 0.0000000 -0.6614103 0.0000000 4.0900235 11 Nd 3.7587874 0.0000000 -0.0806527 0.0000000 4.3232010 0.0000000 -0.4797278 0.0000000 3.0306848 12 Nd 2.4982408 0.0000000 0.6245913 0.0000000 4.6409593 0.0000000 1.1307097 0.0000000 4.1334394 13 Se -2.4101345 0.0000000 -0.2018847 0.0000000 -2.6711166 0.0000000 0.1407883 0.0000000 -2.0883636 14 Se -2.4101345 0.0000000 0.2018847 0.0000000 -2.6711166 0.0000000 -0.1407883 0.0000000 -2.0883636 15 Se -2.4101345 0.0000000 0.2018847 0.0000000 -2.6711166 0.0000000 -0.1407883 0.0000000 -2.0883636 16 Se -2.4101345 0.0000000 -0.2018847 0.0000000 -2.6711166 0.0000000 0.1407883 0.0000000 -2.0883636 17 Br -1.6098647 0.0000000 -0.3693782 0.0000000 -1.9398991 0.0000000 -0.1141407 0.0000000 -1.2299316 18 Br -1.6098647 0.0000000 0.3693782 0.0000000 -1.9398991 0.0000000 0.1141407 0.0000000 -1.2299316 19 Br -1.6098647 0.0000000 -0.3693782 0.0000000 -1.9398991 0.0000000 -0.1141407 0.0000000 -1.2299316 20 Br -1.6098647 0.0000000 0.3693782 0.0000000 -1.9398991 0.0000000 0.1141407 0.0000000 -1.2299316 21 N -3.0208921 0.0000000 -0.9457114 0.0000000 -3.9930510 0.0000000 -1.2057367 0.0000000 -3.6138679 22 N -3.0208921 0.0000000 0.9457114 0.0000000 -3.9930510 0.0000000 1.2057367 0.0000000 -3.6138679 23 N -2.1942980 0.0000000 0.7800542 0.0000000 -4.0292482 0.0000000 0.4771607 0.0000000 -4.3219846 24 N -2.1942980 0.0000000 0.7800542 0.0000000 -4.0292482 0.0000000 0.4771607 0.0000000 -4.3219846 25 N -3.0208921 0.0000000 -0.9457114 0.0000000 -3.9930510 0.0000000 -1.2057367 0.0000000 -3.6138679 26 N -2.1942980 0.0000000 -0.7800542 0.0000000 -4.0292482 0.0000000 -0.4771607 0.0000000 -4.3219846 27 N -2.1942980 0.0000000 -0.7800542 0.0000000 -4.0292482 0.0000000 -0.4771607 0.0000000 -4.3219846 28 N -3.0208921 0.0000000 0.9457114 0.0000000 -3.9930510 0.0000000 1.2057367 0.0000000 -3.6138679 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (xxx) -0.00000001 (xxx) -0.00000001 (xxx) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 12 4 ] 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: 0.47, Number of G-points: 285, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/63) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 63 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 0.536 ( 0.000 0.000 0.000) 0.000 0.997 ( 0.000 0.000 0.000) 0.000 1.137 ( 0.000 0.000 0.000) 0.000 1.174 ( 0.000 0.000 0.000) 0.000 1.231 ( 0.000 0.000 0.000) 0.000 1.426 ( 0.000 0.000 0.000) 0.000 1.457 ( 0.000 0.000 0.000) 0.000 1.592 ( 0.000 0.000 0.000) 0.000 1.654 ( 0.000 0.000 0.000) 0.000 1.689 ( 0.000 0.000 0.000) 0.000 1.692 ( 0.000 0.000 0.000) 0.000 1.743 ( 0.000 0.000 0.000) 0.000 1.807 ( 0.000 0.000 0.000) 0.000 1.885 ( 0.000 0.000 0.000) 0.000 2.120 ( 0.000 0.000 0.000) 0.000 2.251 ( 0.000 0.000 0.000) 0.000 2.262 ( 0.000 0.000 0.000) 0.000 2.266 ( 0.000 0.000 0.000) 0.000 2.309 ( 0.000 0.000 0.000) 0.000 2.358 ( 0.000 0.000 0.000) 0.000 2.370 ( 0.000 0.000 0.000) 0.000 2.460 ( 0.000 0.000 0.000) 0.000 2.461 ( 0.000 0.000 0.000) 0.000 2.774 ( 0.000 0.000 0.000) 0.000 2.793 ( 0.000 0.000 0.000) 0.000 2.812 ( 0.000 0.000 0.000) 0.000 2.862 ( 0.000 0.000 0.000) 0.000 2.870 ( 0.000 0.000 0.000) 0.000 2.872 ( 0.000 0.000 0.000) 0.000 3.066 ( 0.000 0.000 0.000) 0.000 3.158 ( 0.000 0.000 0.000) 0.000 3.341 ( 0.000 0.000 0.000) 0.000 3.363 ( 0.000 0.000 0.000) 0.000 3.694 ( 0.000 0.000 0.000) 0.000 3.751 ( 0.000 0.000 0.000) 0.000 3.757 ( 0.000 0.000 0.000) 0.000 3.835 ( 0.000 0.000 0.000) 0.000 3.853 ( 0.000 0.000 0.000) 0.000 3.863 ( 0.000 0.000 0.000) 0.000 3.924 ( 0.000 0.000 0.000) 0.000 3.942 ( 0.000 0.000 0.000) 0.000 3.964 ( 0.000 0.000 0.000) 0.000 4.064 ( 0.000 0.000 0.000) 0.000 4.131 ( 0.000 0.000 0.000) 0.000 4.293 ( 0.000 0.000 0.000) 0.000 4.632 ( 0.000 0.000 0.000) 0.000 4.768 ( 0.000 0.000 0.000) 0.000 4.807 ( 0.000 0.000 0.000) 0.000 5.026 ( 0.000 0.000 0.000) 0.000 5.147 ( 0.000 0.000 0.000) 0.000 5.149 ( 0.000 0.000 0.000) 0.000 5.271 ( 0.000 0.000 0.000) 0.000 5.480 ( 0.000 0.000 0.000) 0.000 5.621 ( 0.000 0.000 0.000) 0.000 5.669 ( 0.000 0.000 0.000) 0.000 5.714 ( 0.000 0.000 0.000) 0.000 5.835 ( 0.000 0.000 0.000) 0.000 8.781 ( 0.000 0.000 0.000) 0.000 8.834 ( 0.000 0.000 0.000) 0.000 9.295 ( 0.000 0.000 0.000) 0.000 9.564 ( 0.000 0.000 0.000) 0.000 11.518 ( 0.000 0.000 0.000) 0.000 11.541 ( 0.000 0.000 0.000) 0.000 11.806 ( 0.000 0.000 0.000) 0.000 11.852 ( 0.000 0.000 0.000) 0.000 12.427 ( 0.000 0.000 0.000) 0.000 12.491 ( 0.000 0.000 0.000) 0.000 12.904 ( 0.000 0.000 0.000) 0.000 12.921 ( 0.000 0.000 0.000) 0.000 14.347 ( 0.000 0.000 0.000) 0.000 14.352 ( 0.000 0.000 0.000) 0.000 14.504 ( 0.000 0.000 0.000) 0.000 14.902 ( 0.000 0.000 0.000) 0.000 16.371 ( 0.000 0.000 0.000) 0.000 16.700 ( 0.000 0.000 0.000) 0.000 18.066 ( 0.000 0.000 0.000) 0.000 18.521 ( 0.000 0.000 0.000) 0.000 19.463 ( 0.000 0.000 0.000) 0.000 19.481 ( 0.000 0.000 0.000) 0.000 19.599 ( 0.000 0.000 0.000) 0.000 20.179 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/63) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.209 ( 10.399 0.000 0.000) 10.399 0.357 ( 17.958 0.000 0.000) 17.958 0.497 ( -4.068 0.000 0.000) 4.068 0.599 ( 30.305 0.000 0.000) 30.305 0.904 ( -8.642 0.000 0.000) 8.642 1.149 ( 1.306 0.000 0.000) 1.306 1.210 ( 3.721 0.000 0.000) 3.721 1.217 ( -1.446 0.000 0.000) 1.446 1.433 ( 0.662 0.000 0.000) 0.662 1.455 ( -0.234 0.000 0.000) 0.234 1.487 ( -9.358 0.000 0.000) 9.358 1.550 ( -11.918 0.000 0.000) 11.918 1.653 ( -1.153 0.000 0.000) 1.153 1.690 ( -2.240 0.000 0.000) 2.240 1.770 ( -6.626 0.000 0.000) 6.626 1.777 ( -0.371 0.000 0.000) 0.371 1.875 ( 7.596 0.000 0.000) 7.596 2.131 ( -0.718 0.000 0.000) 0.718 2.228 ( 0.019 0.000 0.000) 0.019 2.255 ( 0.086 0.000 0.000) 0.086 2.316 ( 0.735 0.000 0.000) 0.735 2.346 ( 6.096 0.000 0.000) 6.096 2.351 ( -0.717 0.000 0.000) 0.717 2.397 ( 0.487 0.000 0.000) 0.487 2.470 ( 1.250 0.000 0.000) 1.250 2.516 ( 3.412 0.000 0.000) 3.412 2.781 ( 0.853 0.000 0.000) 0.853 2.787 ( -0.386 0.000 0.000) 0.386 2.799 ( -0.982 0.000 0.000) 0.982 2.852 ( -1.922 0.000 0.000) 1.922 2.871 ( 0.659 0.000 0.000) 0.659 2.875 ( 0.391 0.000 0.000) 0.391 3.108 ( 4.549 0.000 0.000) 4.549 3.339 ( -3.958 0.000 0.000) 3.958 3.344 ( 0.325 0.000 0.000) 0.325 3.360 ( -0.311 0.000 0.000) 0.311 3.694 ( 0.570 0.000 0.000) 0.570 3.751 ( 0.087 0.000 0.000) 0.087 3.756 ( -0.090 0.000 0.000) 0.090 3.822 ( -4.052 0.000 0.000) 4.052 3.839 ( 0.319 0.000 0.000) 0.319 3.852 ( -0.211 0.000 0.000) 0.211 3.927 ( 0.325 0.000 0.000) 0.325 3.944 ( 0.300 0.000 0.000) 0.300 3.960 ( -0.340 0.000 0.000) 0.340 4.019 ( -4.670 0.000 0.000) 4.670 4.119 ( 0.517 0.000 0.000) 0.517 4.245 ( -4.335 0.000 0.000) 4.335 4.628 ( 1.150 0.000 0.000) 1.150 4.789 ( -5.257 0.000 0.000) 5.257 4.836 ( 5.092 0.000 0.000) 5.092 4.994 ( -3.383 0.000 0.000) 3.383 5.243 ( 9.392 0.000 0.000) 9.392 5.336 ( 6.069 0.000 0.000) 6.069 5.424 ( 8.858 0.000 0.000) 8.858 5.594 ( -3.285 0.000 0.000) 3.285 5.631 ( -4.083 0.000 0.000) 4.083 5.680 ( -3.249 0.000 0.000) 3.249 5.747 ( -0.398 0.000 0.000) 0.398 5.802 ( -3.049 0.000 0.000) 3.049 8.821 ( 4.080 0.000 0.000) 4.080 9.076 ( -8.109 0.000 0.000) 8.109 9.393 ( 6.061 0.000 0.000) 6.061 9.546 ( -1.914 0.000 0.000) 1.914 11.522 ( 0.315 0.000 0.000) 0.315 11.537 ( -0.340 0.000 0.000) 0.340 11.812 ( 0.639 0.000 0.000) 0.639 11.845 ( -0.715 0.000 0.000) 0.715 12.436 ( 0.921 0.000 0.000) 0.921 12.481 ( -0.954 0.000 0.000) 0.954 12.907 ( 0.283 0.000 0.000) 0.283 12.919 ( -0.224 0.000 0.000) 0.224 14.348 ( 0.078 0.000 0.000) 0.078 14.351 ( -0.078 0.000 0.000) 0.078 14.915 ( 1.316 0.000 0.000) 1.316 14.978 ( -1.284 0.000 0.000) 1.284 16.422 ( 5.109 0.000 0.000) 5.109 16.677 ( -5.469 0.000 0.000) 5.469 18.128 ( 6.241 0.000 0.000) 6.241 18.447 ( -7.167 0.000 0.000) 7.167 19.499 ( 1.747 0.000 0.000) 1.747 19.580 ( -1.800 0.000 0.000) 1.800 20.120 ( 1.047 0.000 0.000) 1.047 20.169 ( -1.015 0.000 0.000) 1.015 ======================= Grid point 2 (3/63) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.384 ( -7.788 0.000 0.000) 7.788 0.384 ( 7.788 0.000 0.000) 7.788 0.666 ( -14.253 0.000 0.000) 14.253 0.666 ( 14.253 0.000 0.000) 14.253 1.161 ( -26.259 0.000 0.000) 26.259 1.161 ( 26.259 0.000 0.000) 26.259 1.182 ( -1.980 0.000 0.000) 1.980 1.182 ( 1.980 0.000 0.000) 1.980 1.317 ( -7.494 0.000 0.000) 7.494 1.317 ( 7.494 0.000 0.000) 7.494 1.447 ( -0.622 0.000 0.000) 0.622 1.447 ( 0.622 0.000 0.000) 0.622 1.640 ( -0.442 0.000 0.000) 0.442 1.640 ( 0.442 0.000 0.000) 0.442 1.757 ( -1.341 0.000 0.000) 1.341 1.757 ( 1.341 0.000 0.000) 1.341 2.036 ( -8.058 0.000 0.000) 8.058 2.036 ( 8.058 0.000 0.000) 8.058 2.249 ( -0.848 0.000 0.000) 0.848 2.249 ( 0.848 0.000 0.000) 0.848 2.334 ( -1.031 0.000 0.000) 1.031 2.334 ( 1.031 0.000 0.000) 1.031 2.409 ( -0.054 0.000 0.000) 0.054 2.409 ( 0.054 0.000 0.000) 0.054 2.518 ( -2.820 0.000 0.000) 2.820 2.518 ( 2.820 0.000 0.000) 2.820 2.785 ( -0.303 0.000 0.000) 0.303 2.785 ( 0.303 0.000 0.000) 0.303 2.810 ( -2.172 0.000 0.000) 2.172 2.810 ( 2.172 0.000 0.000) 2.172 2.879 ( -0.074 0.000 0.000) 0.074 2.879 ( 0.074 0.000 0.000) 0.074 3.228 ( -7.135 0.000 0.000) 7.135 3.228 ( 7.135 0.000 0.000) 7.135 3.352 ( -0.448 0.000 0.000) 0.448 3.352 ( 0.448 0.000 0.000) 0.448 3.736 ( -4.008 0.000 0.000) 4.008 3.736 ( 4.008 0.000 0.000) 4.008 3.754 ( -0.124 0.000 0.000) 0.124 3.754 ( 0.124 0.000 0.000) 0.124 3.846 ( -0.384 0.000 0.000) 0.384 3.846 ( 0.384 0.000 0.000) 0.384 3.946 ( -2.199 0.000 0.000) 2.199 3.946 ( 2.199 0.000 0.000) 2.199 3.952 ( -0.462 0.000 0.000) 0.462 3.952 ( 0.462 0.000 0.000) 0.462 4.162 ( -3.713 0.000 0.000) 3.713 4.162 ( 3.713 0.000 0.000) 3.713 4.688 ( -4.769 0.000 0.000) 4.769 4.688 ( 4.769 0.000 0.000) 4.769 4.924 ( -4.071 0.000 0.000) 4.071 4.924 ( 4.071 0.000 0.000) 4.071 5.408 ( -4.147 0.000 0.000) 4.147 5.408 ( 4.147 0.000 0.000) 4.147 5.537 ( -2.078 0.000 0.000) 2.078 5.537 ( 2.078 0.000 0.000) 2.078 5.588 ( -6.632 0.000 0.000) 6.632 5.588 ( 6.632 0.000 0.000) 6.632 5.753 ( -1.370 0.000 0.000) 1.370 5.753 ( 1.370 0.000 0.000) 1.370 8.929 ( -7.017 0.000 0.000) 7.017 8.929 ( 7.017 0.000 0.000) 7.017 9.490 ( -4.040 0.000 0.000) 4.040 9.490 ( 4.040 0.000 0.000) 4.040 11.529 ( -0.462 0.000 0.000) 0.462 11.529 ( 0.462 0.000 0.000) 0.462 11.828 ( -0.952 0.000 0.000) 0.952 11.828 ( 0.952 0.000 0.000) 0.952 12.458 ( -1.322 0.000 0.000) 1.322 12.458 ( 1.322 0.000 0.000) 1.322 12.913 ( -0.355 0.000 0.000) 0.355 12.913 ( 0.355 0.000 0.000) 0.355 14.350 ( -0.111 0.000 0.000) 0.111 14.350 ( 0.111 0.000 0.000) 0.111 14.947 ( -1.832 0.000 0.000) 1.832 14.947 ( 1.832 0.000 0.000) 1.832 16.547 ( -7.439 0.000 0.000) 7.439 16.547 ( 7.439 0.000 0.000) 7.439 18.282 ( -9.303 0.000 0.000) 9.303 18.282 ( 9.303 0.000 0.000) 9.303 19.539 ( -2.334 0.000 0.000) 2.334 19.539 ( 2.334 0.000 0.000) 2.334 20.145 ( -1.390 0.000 0.000) 1.390 20.145 ( 1.390 0.000 0.000) 1.390 ======================= Grid point 5 (4/63) ======================= q-point: ( 0.00 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.256 ( 0.000 16.227 0.000) 16.227 0.411 ( 0.000 20.058 0.000) 20.058 0.814 ( 0.000 20.188 0.000) 20.188 0.817 ( 0.000 38.100 0.000) 38.100 1.013 ( 0.000 4.572 0.000) 4.572 1.191 ( 0.000 4.390 0.000) 4.390 1.365 ( 0.000 15.508 0.000) 15.508 1.473 ( 0.000 18.450 0.000) 18.450 1.502 ( 0.000 -1.420 0.000) 1.420 1.542 ( 0.000 8.895 0.000) 8.895 1.601 ( 0.000 -0.963 0.000) 0.963 1.653 ( 0.000 0.249 0.000) 0.249 1.708 ( 0.000 2.021 0.000) 2.021 1.721 ( 0.000 -1.770 0.000) 1.770 1.794 ( 0.000 -0.162 0.000) 0.162 1.804 ( 0.000 12.360 0.000) 12.360 1.922 ( 0.000 4.269 0.000) 4.269 2.094 ( 0.000 -2.744 0.000) 2.744 2.162 ( 0.000 -2.148 0.000) 2.148 2.218 ( 0.000 0.166 0.000) 0.166 2.267 ( 0.000 0.607 0.000) 0.607 2.368 ( 0.000 0.391 0.000) 0.391 2.456 ( 0.000 0.239 0.000) 0.239 2.483 ( 0.000 3.373 0.000) 3.373 2.541 ( 0.000 13.939 0.000) 13.939 2.618 ( 0.000 17.394 0.000) 17.394 2.748 ( 0.000 -1.897 0.000) 1.897 2.834 ( 0.000 2.914 0.000) 2.914 2.860 ( 0.000 7.206 0.000) 7.206 2.872 ( 0.000 0.395 0.000) 0.395 2.932 ( 0.000 6.205 0.000) 6.205 3.075 ( 0.000 4.884 0.000) 4.884 3.093 ( 0.000 2.916 0.000) 2.916 3.193 ( 0.000 3.434 0.000) 3.434 3.495 ( 0.000 12.836 0.000) 12.836 3.503 ( 0.000 12.073 0.000) 12.073 3.630 ( 0.000 -3.812 0.000) 3.812 3.784 ( 0.000 -2.261 0.000) 2.261 3.832 ( 0.000 -2.735 0.000) 2.735 3.927 ( 0.000 2.046 0.000) 2.046 3.978 ( 0.000 5.542 0.000) 5.542 3.984 ( 0.000 9.912 0.000) 9.912 3.986 ( 0.000 10.878 0.000) 10.878 4.026 ( 0.000 -3.445 0.000) 3.445 4.067 ( 0.000 9.697 0.000) 9.697 4.175 ( 0.000 6.188 0.000) 6.188 4.248 ( 0.000 -3.695 0.000) 3.695 4.337 ( 0.000 5.333 0.000) 5.333 4.634 ( 0.000 0.650 0.000) 0.650 4.756 ( 0.000 -0.920 0.000) 0.920 4.815 ( 0.000 0.987 0.000) 0.987 5.037 ( 0.000 1.164 0.000) 1.164 5.104 ( 0.000 -4.386 0.000) 4.386 5.119 ( 0.000 -2.675 0.000) 2.675 5.238 ( 0.000 -3.155 0.000) 3.155 5.472 ( 0.000 -0.279 0.000) 0.279 5.616 ( 0.000 -1.203 0.000) 1.203 5.670 ( 0.000 0.227 0.000) 0.227 5.676 ( 0.000 -2.617 0.000) 2.617 5.797 ( 0.000 -3.121 0.000) 3.121 8.689 ( 0.000 -8.135 0.000) 8.135 8.750 ( 0.000 -7.489 0.000) 7.489 9.206 ( 0.000 -8.272 0.000) 8.272 9.367 ( 0.000 -15.658 0.000) 15.658 11.477 ( 0.000 -9.451 0.000) 9.451 11.622 ( 0.000 -14.893 0.000) 14.893 12.315 ( 0.000 42.378 0.000) 42.378 12.573 ( 0.000 12.713 0.000) 12.713 12.595 ( 0.000 8.844 0.000) 8.844 12.948 ( 0.000 13.801 0.000) 13.801 13.047 ( 0.000 11.030 0.000) 11.030 13.870 ( 0.000 -28.315 0.000) 28.315 13.978 ( 0.000 -28.139 0.000) 28.139 14.892 ( 0.000 20.339 0.000) 20.339 15.159 ( 0.000 17.182 0.000) 17.182 15.256 ( 0.000 4.851 0.000) 4.851 16.439 ( 0.000 6.018 0.000) 6.018 16.727 ( 0.000 2.272 0.000) 2.272 18.058 ( 0.000 -0.855 0.000) 0.855 18.481 ( 0.000 -3.790 0.000) 3.790 19.416 ( 0.000 -4.329 0.000) 4.329 19.417 ( 0.000 -5.822 0.000) 5.822 19.548 ( 0.000 -4.743 0.000) 4.743 20.047 ( 0.000 -11.999 0.000) 11.999 ======================= Grid point 6 (5/63) ======================= q-point: ( 0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.472 ( 13.536 10.197 0.000) 16.947 0.531 ( 10.133 15.276 0.000) 18.332 0.789 ( -2.287 19.847 0.000) 19.978 0.923 ( 11.827 29.549 0.000) 31.828 0.952 ( -6.080 6.508 0.000) 8.906 1.208 ( 1.902 2.637 0.000) 3.252 1.358 ( -0.983 12.804 0.000) 12.842 1.425 ( -3.609 11.851 0.000) 12.388 1.474 ( -4.889 5.554 0.000) 7.399 1.524 ( -3.173 5.386 0.000) 6.251 1.529 ( -4.885 1.230 0.000) 5.038 1.556 ( -3.328 6.340 0.000) 7.160 1.720 ( 0.119 2.788 0.000) 2.791 1.755 ( -2.337 6.934 0.000) 7.317 1.794 ( -0.987 4.427 0.000) 4.536 1.816 ( -7.874 5.869 0.000) 9.820 1.851 ( 7.926 -0.310 0.000) 7.932 2.090 ( -1.361 -3.403 0.000) 3.666 2.183 ( 1.703 -1.925 0.000) 2.571 2.210 ( -0.239 0.460 0.000) 0.518 2.339 ( 5.881 0.776 0.000) 5.932 2.368 ( -0.232 1.191 0.000) 1.213 2.433 ( -1.414 1.047 0.000) 1.760 2.498 ( 0.843 1.952 0.000) 2.126 2.561 ( 1.630 11.847 0.000) 11.959 2.613 ( -0.753 13.539 0.000) 13.560 2.767 ( 1.591 -0.320 0.000) 1.623 2.833 ( 0.025 3.210 0.000) 3.210 2.838 ( -1.645 0.999 0.000) 1.924 2.869 ( -1.155 6.673 0.000) 6.773 2.947 ( 1.503 7.324 0.000) 7.476 3.000 ( -2.664 7.745 0.000) 8.190 3.136 ( 4.356 3.228 0.000) 5.422 3.270 ( 2.015 0.317 0.000) 2.040 3.503 ( 0.812 13.109 0.000) 13.134 3.508 ( 0.646 12.496 0.000) 12.513 3.638 ( 1.170 -3.361 0.000) 3.559 3.782 ( -4.675 -3.045 0.000) 5.579 3.803 ( 1.795 -2.582 0.000) 3.145 3.901 ( -3.019 -2.889 0.000) 4.178 3.948 ( -1.563 6.121 0.000) 6.317 3.952 ( -2.167 7.274 0.000) 7.590 3.995 ( 0.359 13.881 0.000) 13.886 4.065 ( 2.313 1.776 0.000) 2.916 4.072 ( 0.559 9.129 0.000) 9.146 4.126 ( -6.205 10.213 0.000) 11.951 4.154 ( -6.646 14.052 0.000) 15.545 4.215 ( -3.141 -1.976 0.000) 3.711 4.632 ( 1.202 0.860 0.000) 1.478 4.785 ( -4.342 0.181 0.000) 4.346 4.819 ( 4.827 -1.432 0.000) 5.035 4.968 ( -3.531 -2.171 0.000) 4.145 5.214 ( 9.345 -2.500 0.000) 9.673 5.283 ( 4.202 -4.858 0.000) 6.423 5.328 ( 11.751 -9.832 0.000) 15.322 5.510 ( 2.134 -2.900 0.000) 3.600 5.577 ( -4.403 -2.390 0.000) 5.010 5.655 ( -2.062 -1.327 0.000) 2.452 5.675 ( 0.848 -0.268 0.000) 0.889 5.761 ( -3.345 -3.013 0.000) 4.502 8.719 ( 3.001 -8.857 0.000) 9.352 8.804 ( 2.454 -13.067 0.000) 13.295 9.208 ( 1.318 -9.363 0.000) 9.456 9.341 ( -2.733 -15.548 0.000) 15.786 11.501 ( 2.363 -9.934 0.000) 10.211 11.606 ( -1.775 -14.271 0.000) 14.381 12.349 ( 4.135 45.670 0.000) 45.857 12.582 ( -1.522 10.560 0.000) 10.669 12.586 ( 1.427 13.709 0.000) 13.783 12.900 ( -7.380 23.257 0.000) 24.400 13.051 ( 0.519 11.630 0.000) 11.641 13.482 ( -44.174 40.592 0.000) 59.992 13.987 ( 0.976 -27.230 0.000) 27.247 14.134 ( -18.074 2.219 0.000) 18.210 15.167 ( 0.790 16.978 0.000) 16.997 15.208 ( -1.236 15.122 0.000) 15.173 16.483 ( 4.431 5.413 0.000) 6.995 16.697 ( -4.132 2.053 0.000) 4.614 18.109 ( 5.642 -1.643 0.000) 5.876 18.411 ( -6.864 -3.489 0.000) 7.699 19.434 ( 1.670 -5.886 0.000) 6.118 19.505 ( -1.048 -7.000 0.000) 7.078 19.786 ( 16.195 -18.282 0.000) 24.424 20.030 ( -1.844 -12.425 0.000) 12.561 ======================= Grid point 7 (6/63) ======================= q-point: (-0.50 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.638 ( -3.218 14.736 0.000) 15.083 0.638 ( 3.218 14.736 0.000) 15.083 0.808 ( -7.255 12.854 0.000) 14.760 0.808 ( 7.255 12.854 0.000) 14.760 1.204 ( -11.365 6.522 0.000) 13.103 1.204 ( 11.365 6.522 0.000) 13.103 1.320 ( -3.055 3.949 0.000) 4.992 1.320 ( 3.055 3.949 0.000) 4.992 1.427 ( -1.920 17.610 0.000) 17.714 1.427 ( 1.920 17.610 0.000) 17.714 1.510 ( -1.020 4.422 0.000) 4.538 1.510 ( 1.020 4.422 0.000) 4.538 1.712 ( -1.271 6.536 0.000) 6.659 1.712 ( 1.271 6.536 0.000) 6.659 1.774 ( -0.934 3.168 0.000) 3.303 1.774 ( 0.934 3.168 0.000) 3.303 2.003 ( -7.211 -1.826 0.000) 7.438 2.003 ( 7.211 -1.826 0.000) 7.438 2.208 ( -0.571 -1.232 0.000) 1.358 2.208 ( 0.571 -1.232 0.000) 1.358 2.377 ( -1.051 2.498 0.000) 2.710 2.377 ( 1.051 2.498 0.000) 2.710 2.473 ( -3.791 -0.415 0.000) 3.813 2.473 ( 3.791 -0.415 0.000) 3.813 2.591 ( -1.432 11.270 0.000) 11.360 2.591 ( 1.432 11.270 0.000) 11.360 2.802 ( -2.080 0.017 0.000) 2.080 2.802 ( 2.080 0.017 0.000) 2.080 2.842 ( -1.063 5.344 0.000) 5.449 2.842 ( 1.063 5.344 0.000) 5.449 2.975 ( -1.072 8.507 0.000) 8.574 2.975 ( 1.072 8.507 0.000) 8.574 3.233 ( -4.806 2.179 0.000) 5.277 3.233 ( 4.806 2.179 0.000) 5.277 3.517 ( -0.208 13.353 0.000) 13.354 3.517 ( 0.208 13.353 0.000) 13.354 3.688 ( -4.237 -3.190 0.000) 5.304 3.688 ( 4.237 -3.190 0.000) 5.304 3.844 ( -2.498 -4.451 0.000) 5.104 3.844 ( 2.498 -4.451 0.000) 5.104 3.927 ( -0.134 7.416 0.000) 7.417 3.927 ( 0.134 7.416 0.000) 7.417 4.015 ( -2.306 15.727 0.000) 15.896 4.015 ( 2.306 15.727 0.000) 15.896 4.091 ( -1.470 9.953 0.000) 10.061 4.091 ( 1.470 9.953 0.000) 10.061 4.147 ( -3.561 0.028 0.000) 3.561 4.147 ( 3.561 0.028 0.000) 3.561 4.691 ( -4.638 0.677 0.000) 4.687 4.691 ( 4.638 0.677 0.000) 4.687 4.902 ( -3.768 -1.939 0.000) 4.238 4.902 ( 3.768 -1.939 0.000) 4.238 5.344 ( -0.817 -6.888 0.000) 6.937 5.344 ( 0.817 -6.888 0.000) 6.937 5.467 ( -5.459 -5.402 0.000) 7.680 5.467 ( 5.459 -5.402 0.000) 7.680 5.580 ( -5.818 -0.383 0.000) 5.831 5.580 ( 5.818 -0.383 0.000) 5.831 5.703 ( -2.128 -2.048 0.000) 2.954 5.703 ( 2.128 -2.048 0.000) 2.954 8.787 ( -3.356 -11.313 0.000) 11.801 8.787 ( 3.356 -11.313 0.000) 11.801 9.270 ( -4.326 -13.967 0.000) 14.621 9.270 ( 4.326 -13.967 0.000) 14.621 11.557 ( -3.163 -11.965 0.000) 12.376 11.557 ( 3.163 -11.965 0.000) 12.376 12.493 ( -9.626 38.745 0.000) 39.923 12.493 ( 9.626 38.745 0.000) 39.923 12.650 ( -8.244 30.407 0.000) 31.504 12.650 ( 8.244 30.407 0.000) 31.504 13.084 ( -4.406 16.881 0.000) 17.446 13.084 ( 4.406 16.881 0.000) 17.446 14.016 ( -2.247 -23.627 0.000) 23.734 14.016 ( 2.247 -23.627 0.000) 23.734 15.186 ( -1.113 16.363 0.000) 16.401 15.186 ( 1.113 16.363 0.000) 16.401 16.590 ( -6.324 3.851 0.000) 7.405 16.590 ( 6.324 3.851 0.000) 7.405 18.253 ( -8.826 -2.716 0.000) 9.235 18.253 ( 8.826 -2.716 0.000) 9.235 19.472 ( -2.093 -6.155 0.000) 6.501 19.472 ( 2.093 -6.155 0.000) 6.501 19.968 ( -5.187 -14.576 0.000) 15.471 19.968 ( 5.187 -14.576 0.000) 15.471 ======================= Grid point 10 (7/63) ======================= q-point: ( 0.00 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.655 ( 0.000 21.763 0.000) 21.763 0.804 ( 0.000 17.842 0.000) 17.842 1.188 ( 0.000 15.035 0.000) 15.035 1.192 ( 0.000 11.768 0.000) 11.768 1.352 ( 0.000 11.399 0.000) 11.399 1.427 ( 0.000 8.279 0.000) 8.279 1.489 ( 0.000 1.101 0.000) 1.101 1.595 ( 0.000 21.634 0.000) 21.634 1.628 ( 0.000 -2.722 0.000) 2.722 1.669 ( 0.000 2.486 0.000) 2.486 1.676 ( 0.000 3.885 0.000) 3.885 1.809 ( 0.000 7.846 0.000) 7.846 1.822 ( 0.000 4.328 0.000) 4.328 1.863 ( 0.000 19.811 0.000) 19.811 1.942 ( 0.000 20.288 0.000) 20.288 2.024 ( 0.000 -3.261 0.000) 3.261 2.050 ( 0.000 8.939 0.000) 8.939 2.066 ( 0.000 8.344 0.000) 8.344 2.174 ( 0.000 3.458 0.000) 3.458 2.274 ( 0.000 4.894 0.000) 4.894 2.327 ( 0.000 6.085 0.000) 6.085 2.426 ( 0.000 6.499 0.000) 6.499 2.495 ( 0.000 3.824 0.000) 3.824 2.609 ( 0.000 5.577 0.000) 5.577 2.737 ( 0.000 3.975 0.000) 3.975 2.766 ( 0.000 7.781 0.000) 7.781 2.783 ( 0.000 1.252 0.000) 1.252 2.914 ( 0.000 4.589 0.000) 4.589 3.088 ( 0.000 8.334 0.000) 8.334 3.114 ( 0.000 16.178 0.000) 16.178 3.115 ( 0.000 20.656 0.000) 20.656 3.186 ( 0.000 5.975 0.000) 5.975 3.199 ( 0.000 6.827 0.000) 6.827 3.297 ( 0.000 6.538 0.000) 6.538 3.566 ( 0.000 -2.092 0.000) 2.092 3.643 ( 0.000 -4.325 0.000) 4.325 3.716 ( 0.000 -0.522 0.000) 0.522 3.802 ( 0.000 8.768 0.000) 8.768 3.824 ( 0.000 8.824 0.000) 8.824 3.865 ( 0.000 -5.526 0.000) 5.526 3.937 ( 0.000 -4.188 0.000) 4.188 4.140 ( 0.000 7.077 0.000) 7.077 4.156 ( 0.000 -0.317 0.000) 0.317 4.169 ( 0.000 5.781 0.000) 5.781 4.290 ( 0.000 13.887 0.000) 13.887 4.310 ( 0.000 10.839 0.000) 10.839 4.405 ( 0.000 14.665 0.000) 14.665 4.456 ( 0.000 5.385 0.000) 5.385 4.712 ( 0.000 8.937 0.000) 8.937 4.749 ( 0.000 0.931 0.000) 0.931 4.860 ( 0.000 3.741 0.000) 3.741 4.970 ( 0.000 -8.019 0.000) 8.019 5.047 ( 0.000 -2.724 0.000) 2.724 5.091 ( 0.000 3.397 0.000) 3.397 5.149 ( 0.000 -4.912 0.000) 4.912 5.494 ( 0.000 2.911 0.000) 2.911 5.525 ( 0.000 -6.317 0.000) 6.317 5.678 ( 0.000 2.282 0.000) 2.282 5.688 ( 0.000 1.787 0.000) 1.787 5.743 ( 0.000 -1.259 0.000) 1.259 8.495 ( 0.000 -9.827 0.000) 9.827 8.565 ( 0.000 -9.738 0.000) 9.738 8.981 ( 0.000 -13.001 0.000) 13.001 9.027 ( 0.000 -16.487 0.000) 16.487 11.220 ( 0.000 -13.904 0.000) 13.904 11.293 ( 0.000 -15.951 0.000) 15.951 12.759 ( 0.000 3.143 0.000) 3.143 12.861 ( 0.000 13.110 0.000) 13.110 13.180 ( 0.000 23.624 0.000) 23.624 13.229 ( 0.000 11.979 0.000) 11.979 13.294 ( 0.000 -24.774 0.000) 24.774 13.337 ( 0.000 -32.758 0.000) 32.758 13.409 ( 0.000 35.578 0.000) 35.578 15.288 ( 0.000 18.380 0.000) 18.380 15.381 ( 0.000 6.768 0.000) 6.768 15.501 ( 0.000 15.839 0.000) 15.839 16.581 ( 0.000 6.846 0.000) 6.846 16.772 ( 0.000 1.540 0.000) 1.540 18.025 ( 0.000 -2.585 0.000) 2.585 18.370 ( 0.000 -6.909 0.000) 6.909 19.268 ( 0.000 -7.964 0.000) 7.964 19.302 ( 0.000 -6.326 0.000) 6.326 19.420 ( 0.000 -7.307 0.000) 7.307 19.742 ( 0.000 -16.367 0.000) 16.367 ======================= Grid point 11 (8/63) ======================= q-point: ( 0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.747 ( 8.635 17.079 0.000) 19.138 0.876 ( 6.749 16.649 0.000) 17.965 1.129 ( -6.069 12.464 0.000) 13.863 1.162 ( -3.321 13.051 0.000) 13.467 1.320 ( -2.342 9.104 0.000) 9.400 1.394 ( -3.906 5.626 0.000) 6.849 1.485 ( 0.031 4.266 0.000) 4.266 1.533 ( -4.767 2.857 0.000) 5.557 1.616 ( 2.024 20.262 0.000) 20.363 1.673 ( 0.141 3.250 0.000) 3.253 1.715 ( 2.181 3.052 0.000) 3.751 1.813 ( 0.315 11.549 0.000) 11.553 1.837 ( 0.114 7.010 0.000) 7.011 1.859 ( -1.300 16.371 0.000) 16.423 1.968 ( 2.273 15.948 0.000) 16.109 1.970 ( -3.968 1.784 0.000) 4.351 2.019 ( -1.933 10.468 0.000) 10.645 2.072 ( 0.122 7.672 0.000) 7.673 2.188 ( 1.299 2.495 0.000) 2.813 2.259 ( -1.576 4.398 0.000) 4.672 2.392 ( 5.382 4.107 0.000) 6.770 2.417 ( -0.489 4.542 0.000) 4.568 2.482 ( -0.833 5.231 0.000) 5.297 2.603 ( -1.370 6.196 0.000) 6.346 2.739 ( 0.424 4.279 0.000) 4.300 2.770 ( 0.083 7.825 0.000) 7.825 2.794 ( 1.185 0.950 0.000) 1.518 2.867 ( -3.356 3.142 0.000) 4.598 3.023 ( -2.397 11.116 0.000) 11.371 3.104 ( -3.811 12.393 0.000) 12.965 3.186 ( 2.032 11.968 0.000) 12.139 3.187 ( 3.389 16.740 0.000) 17.079 3.237 ( 4.681 6.342 0.000) 7.883 3.337 ( 1.692 5.320 0.000) 5.583 3.570 ( 0.994 -2.427 0.000) 2.622 3.671 ( 2.393 -5.101 0.000) 5.634 3.702 ( -2.215 -3.257 0.000) 3.939 3.752 ( -4.611 0.861 0.000) 4.691 3.803 ( 0.075 9.433 0.000) 9.434 3.835 ( -1.908 3.764 0.000) 4.220 3.980 ( 1.964 -1.292 0.000) 2.351 4.064 ( -4.533 1.468 0.000) 4.765 4.159 ( 1.849 7.207 0.000) 7.441 4.222 ( 0.123 5.715 0.000) 5.716 4.303 ( 1.245 10.722 0.000) 10.794 4.323 ( 2.178 14.240 0.000) 14.405 4.351 ( -3.394 11.479 0.000) 11.970 4.448 ( -1.783 12.425 0.000) 12.552 4.708 ( 0.652 7.871 0.000) 7.898 4.796 ( 3.566 0.275 0.000) 3.577 4.821 ( -3.764 3.912 0.000) 5.429 4.910 ( -3.033 -3.462 0.000) 4.602 5.109 ( 3.889 -7.518 0.000) 8.464 5.157 ( 0.629 -6.567 0.000) 6.597 5.203 ( 9.066 -0.627 0.000) 9.088 5.485 ( -4.183 -5.562 0.000) 6.959 5.521 ( 2.750 2.826 0.000) 3.943 5.662 ( -2.116 1.835 0.000) 2.801 5.691 ( 0.305 1.830 0.000) 1.855 5.721 ( -1.675 -0.154 0.000) 1.682 8.512 ( 1.692 -10.292 0.000) 10.430 8.566 ( -0.172 -10.665 0.000) 10.667 8.976 ( -0.209 -12.973 0.000) 12.974 9.012 ( -1.363 -15.780 0.000) 15.838 11.232 ( 1.182 -14.313 0.000) 14.361 11.283 ( -0.932 -15.766 0.000) 15.794 12.771 ( 1.288 4.471 0.000) 4.652 12.844 ( -1.687 11.815 0.000) 11.935 13.187 ( 0.898 15.606 0.000) 15.632 13.225 ( -0.408 11.675 0.000) 11.682 13.282 ( -1.946 -14.435 0.000) 14.566 13.284 ( -0.921 -23.161 0.000) 23.179 13.603 ( 16.751 27.271 0.000) 32.005 14.746 ( -39.283 29.632 0.000) 49.206 15.496 ( 2.469 13.049 0.000) 13.280 15.506 ( 0.423 15.688 0.000) 15.693 16.610 ( 2.899 6.054 0.000) 6.712 16.746 ( -2.649 2.163 0.000) 3.420 18.061 ( 4.142 -3.157 0.000) 5.208 18.309 ( -5.914 -6.298 0.000) 8.640 19.284 ( 1.472 -8.065 0.000) 8.198 19.332 ( 0.306 -8.686 0.000) 8.691 19.504 ( 8.436 -10.954 0.000) 13.826 19.722 ( -2.217 -16.183 0.000) 16.334 ======================= Grid point 12 (9/63) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.927 ( -7.832 13.713 0.000) 15.792 0.927 ( 7.832 13.713 0.000) 15.792 1.066 ( -5.368 12.475 0.000) 13.581 1.066 ( 5.368 12.475 0.000) 13.581 1.314 ( -2.461 5.881 0.000) 6.375 1.314 ( 2.461 5.881 0.000) 6.375 1.491 ( -0.632 6.257 0.000) 6.289 1.491 ( 0.632 6.257 0.000) 6.289 1.659 ( -1.851 9.856 0.000) 10.028 1.659 ( 1.851 9.856 0.000) 10.028 1.783 ( -4.972 7.679 0.000) 9.148 1.783 ( 4.972 7.679 0.000) 9.148 1.824 ( -0.747 13.756 0.000) 13.777 1.824 ( 0.747 13.756 0.000) 13.777 1.951 ( -1.674 8.906 0.000) 9.062 1.951 ( 1.674 8.906 0.000) 9.062 2.050 ( -2.566 10.542 0.000) 10.850 2.050 ( 2.566 10.542 0.000) 10.850 2.221 ( -2.088 2.878 0.000) 3.555 2.221 ( 2.088 2.878 0.000) 3.555 2.425 ( -1.102 1.914 0.000) 2.209 2.425 ( 1.102 1.914 0.000) 2.209 2.537 ( -5.275 7.245 0.000) 8.962 2.537 ( 5.275 7.245 0.000) 8.962 2.757 ( -1.266 5.939 0.000) 6.073 2.757 ( 1.266 5.939 0.000) 6.073 2.822 ( -1.586 1.581 0.000) 2.239 2.822 ( 1.586 1.581 0.000) 2.239 3.028 ( -2.892 10.572 0.000) 10.960 3.028 ( 2.892 10.572 0.000) 10.960 3.219 ( -0.319 15.001 0.000) 15.004 3.219 ( 0.319 15.001 0.000) 15.004 3.321 ( -3.283 6.130 0.000) 6.954 3.321 ( 3.283 6.130 0.000) 6.954 3.619 ( -4.288 -2.843 0.000) 5.145 3.619 ( 4.288 -2.843 0.000) 5.145 3.712 ( -1.508 -6.285 0.000) 6.464 3.712 ( 1.508 -6.285 0.000) 6.464 3.807 ( -0.681 10.461 0.000) 10.483 3.807 ( 0.681 10.461 0.000) 10.483 4.006 ( -1.601 0.771 0.000) 1.778 4.006 ( 1.601 0.771 0.000) 1.778 4.198 ( -1.940 7.479 0.000) 7.726 4.198 ( 1.940 7.479 0.000) 7.726 4.313 ( -0.725 10.632 0.000) 10.657 4.313 ( 0.725 10.632 0.000) 10.657 4.392 ( -3.788 15.246 0.000) 15.710 4.392 ( 3.788 15.246 0.000) 15.710 4.747 ( -3.351 5.770 0.000) 6.673 4.747 ( 3.351 5.770 0.000) 6.673 4.860 ( -2.864 -1.488 0.000) 3.227 4.860 ( 2.864 -1.488 0.000) 3.227 5.158 ( -1.032 -9.251 0.000) 9.308 5.158 ( 1.032 -9.251 0.000) 9.308 5.370 ( -7.781 -3.709 0.000) 8.620 5.370 ( 7.781 -3.709 0.000) 8.620 5.593 ( -4.445 2.037 0.000) 4.890 5.593 ( 4.445 2.037 0.000) 4.890 5.700 ( -0.667 1.504 0.000) 1.645 5.700 ( 0.667 1.504 0.000) 1.645 8.548 ( -1.702 -11.106 0.000) 11.236 8.548 ( 1.702 -11.106 0.000) 11.236 8.985 ( -1.211 -14.063 0.000) 14.115 8.985 ( 1.211 -14.063 0.000) 14.115 11.259 ( -1.505 -15.152 0.000) 15.227 11.259 ( 1.505 -15.152 0.000) 15.227 12.805 ( -2.127 8.020 0.000) 8.297 12.805 ( 2.127 8.020 0.000) 8.297 13.210 ( -1.227 9.837 0.000) 9.913 13.210 ( 1.227 9.837 0.000) 9.913 13.269 ( -0.297 -16.780 0.000) 16.782 13.269 ( 0.297 -16.780 0.000) 16.782 14.050 ( -30.883 37.247 0.000) 48.385 14.050 ( 30.883 37.247 0.000) 48.385 15.513 ( -0.075 15.048 0.000) 15.048 15.513 ( 0.075 15.048 0.000) 15.048 16.679 ( -4.023 4.100 0.000) 5.744 16.679 ( 4.023 4.100 0.000) 5.744 18.176 ( -7.326 -4.802 0.000) 8.759 18.176 ( 7.326 -4.802 0.000) 8.759 19.315 ( -1.583 -8.349 0.000) 8.498 19.315 ( 1.583 -8.349 0.000) 8.498 19.649 ( -5.787 -15.240 0.000) 16.302 19.649 ( 5.787 -15.240 0.000) 16.302 ======================= Grid point 15 (10/63) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.110 ( 0.000 21.687 0.000) 21.687 1.139 ( 0.000 15.114 0.000) 15.114 1.438 ( 0.000 9.853 0.000) 9.853 1.446 ( 0.000 11.926 0.000) 11.926 1.481 ( 0.000 2.194 0.000) 2.194 1.506 ( 0.000 2.755 0.000) 2.755 1.584 ( 0.000 -0.783 0.000) 0.783 1.667 ( 0.000 15.813 0.000) 15.813 1.693 ( 0.000 0.599 0.000) 0.599 1.754 ( 0.000 5.361 0.000) 5.361 1.942 ( 0.000 7.488 0.000) 7.488 1.951 ( 0.000 -2.311 0.000) 2.311 1.976 ( 0.000 7.508 0.000) 7.508 2.046 ( 0.000 10.781 0.000) 10.781 2.200 ( 0.000 4.636 0.000) 4.636 2.206 ( 0.000 11.094 0.000) 11.094 2.246 ( 0.000 8.283 0.000) 8.283 2.252 ( 0.000 16.312 0.000) 16.312 2.386 ( 0.000 16.738 0.000) 16.738 2.389 ( 0.000 5.371 0.000) 5.371 2.481 ( 0.000 7.118 0.000) 7.118 2.606 ( 0.000 1.327 0.000) 1.327 2.607 ( 0.000 7.561 0.000) 7.561 2.661 ( 0.000 11.306 0.000) 11.306 2.822 ( 0.000 3.156 0.000) 3.156 2.906 ( 0.000 6.646 0.000) 6.646 2.948 ( 0.000 11.774 0.000) 11.774 3.079 ( 0.000 10.698 0.000) 10.698 3.243 ( 0.000 5.794 0.000) 5.794 3.298 ( 0.000 5.661 0.000) 5.661 3.339 ( 0.000 6.467 0.000) 6.467 3.402 ( 0.000 8.947 0.000) 8.947 3.460 ( 0.000 9.301 0.000) 9.301 3.494 ( 0.000 8.637 0.000) 8.637 3.578 ( 0.000 0.438 0.000) 0.438 3.598 ( 0.000 11.366 0.000) 11.366 3.628 ( 0.000 -4.941 0.000) 4.941 3.749 ( 0.000 -4.561 0.000) 4.561 3.796 ( 0.000 -6.443 0.000) 6.443 3.829 ( 0.000 -5.503 0.000) 5.503 4.072 ( 0.000 9.001 0.000) 9.001 4.198 ( 0.000 -2.403 0.000) 2.403 4.229 ( 0.000 5.640 0.000) 5.640 4.243 ( 0.000 3.294 0.000) 3.294 4.463 ( 0.000 4.752 0.000) 4.752 4.531 ( 0.000 1.744 0.000) 1.744 4.554 ( 0.000 10.332 0.000) 10.332 4.644 ( 0.000 2.174 0.000) 2.174 4.816 ( 0.000 5.541 0.000) 5.541 4.866 ( 0.000 3.235 0.000) 3.235 4.942 ( 0.000 6.217 0.000) 6.217 4.979 ( 0.000 8.298 0.000) 8.298 5.009 ( 0.000 -0.397 0.000) 0.397 5.121 ( 0.000 7.776 0.000) 7.776 5.211 ( 0.000 8.010 0.000) 8.010 5.413 ( 0.000 -3.499 0.000) 3.499 5.593 ( 0.000 6.483 0.000) 6.483 5.748 ( 0.000 4.055 0.000) 4.055 5.751 ( 0.000 4.628 0.000) 4.628 5.761 ( 0.000 2.956 0.000) 2.956 8.315 ( 0.000 -7.239 0.000) 7.239 8.380 ( 0.000 -7.760 0.000) 7.760 8.703 ( 0.000 -13.390 0.000) 13.390 8.711 ( 0.000 -14.004 0.000) 14.004 10.959 ( 0.000 -10.570 0.000) 10.570 11.004 ( 0.000 -11.586 0.000) 11.586 12.470 ( 0.000 -27.019 0.000) 27.019 12.622 ( 0.000 -32.753 0.000) 32.753 13.097 ( 0.000 1.609 0.000) 1.609 13.112 ( 0.000 7.470 0.000) 7.470 13.401 ( 0.000 5.034 0.000) 5.034 13.405 ( 0.000 4.868 0.000) 4.868 14.234 ( 0.000 36.665 0.000) 36.665 15.517 ( 0.000 6.297 0.000) 6.297 15.648 ( 0.000 16.630 0.000) 16.630 15.802 ( 0.000 13.246 0.000) 13.246 16.687 ( 0.000 3.135 0.000) 3.135 16.778 ( 0.000 -0.919 0.000) 0.919 17.940 ( 0.000 -6.018 0.000) 6.018 18.195 ( 0.000 -10.510 0.000) 10.510 19.114 ( 0.000 -6.678 0.000) 6.678 19.173 ( 0.000 -5.935 0.000) 5.935 19.267 ( 0.000 -7.222 0.000) 7.222 19.419 ( 0.000 -14.379 0.000) 14.379 ======================= Grid point 16 (11/63) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.132 ( 2.355 19.239 0.000) 19.382 1.183 ( 4.416 13.478 0.000) 14.183 1.341 ( -7.385 9.237 0.000) 11.826 1.416 ( -4.814 8.039 0.000) 9.370 1.469 ( 0.480 7.142 0.000) 7.158 1.523 ( -0.557 7.127 0.000) 7.148 1.577 ( 0.060 2.017 0.000) 2.018 1.621 ( -2.227 8.957 0.000) 9.230 1.724 ( 1.825 4.148 0.000) 4.532 1.762 ( 0.373 3.961 0.000) 3.979 1.914 ( -1.638 8.297 0.000) 8.457 1.937 ( -1.356 -0.263 0.000) 1.381 2.016 ( 3.430 8.040 0.000) 8.741 2.081 ( 2.775 8.665 0.000) 9.098 2.157 ( -3.434 9.593 0.000) 10.189 2.187 ( -1.408 9.298 0.000) 9.404 2.277 ( 1.634 11.956 0.000) 12.067 2.295 ( 2.489 9.260 0.000) 9.589 2.380 ( 0.095 17.476 0.000) 17.477 2.380 ( -0.152 6.655 0.000) 6.657 2.490 ( 0.725 5.814 0.000) 5.859 2.597 ( -2.491 9.791 0.000) 10.103 2.626 ( 1.921 7.963 0.000) 8.192 2.647 ( 0.198 3.157 0.000) 3.164 2.828 ( 0.959 2.966 0.000) 3.117 2.900 ( -0.779 5.330 0.000) 5.386 2.949 ( -0.056 12.461 0.000) 12.461 3.016 ( -5.068 11.051 0.000) 12.158 3.194 ( -2.554 6.067 0.000) 6.583 3.283 ( -4.971 5.921 0.000) 7.731 3.353 ( 3.959 4.674 0.000) 6.125 3.425 ( 1.263 6.583 0.000) 6.703 3.489 ( 2.566 8.714 0.000) 9.084 3.531 ( 2.894 3.460 0.000) 4.511 3.581 ( -0.247 14.049 0.000) 14.051 3.599 ( 0.769 0.464 0.000) 0.898 3.621 ( -0.726 -3.206 0.000) 3.287 3.693 ( -3.961 -0.413 0.000) 3.983 3.807 ( 0.345 -5.944 0.000) 5.954 3.823 ( -0.667 -5.670 0.000) 5.710 4.103 ( 2.002 7.432 0.000) 7.697 4.142 ( -2.107 3.251 0.000) 3.875 4.270 ( 2.641 3.783 0.000) 4.614 4.304 ( 3.365 2.446 0.000) 4.160 4.464 ( 0.267 4.815 0.000) 4.822 4.505 ( -1.997 3.141 0.000) 3.722 4.561 ( 0.920 8.383 0.000) 8.434 4.636 ( -1.196 1.892 0.000) 2.238 4.824 ( 0.795 4.526 0.000) 4.596 4.858 ( -0.704 2.617 0.000) 2.710 4.939 ( -0.269 5.915 0.000) 5.922 4.954 ( -1.491 6.453 0.000) 6.623 5.037 ( 1.987 3.178 0.000) 3.748 5.108 ( -1.361 7.320 0.000) 7.445 5.256 ( 4.170 5.736 0.000) 7.092 5.396 ( -1.842 -1.987 0.000) 2.709 5.615 ( 2.173 6.105 0.000) 6.480 5.725 ( -2.458 4.269 0.000) 4.926 5.752 ( 0.336 4.074 0.000) 4.088 5.762 ( -0.072 3.799 0.000) 3.800 8.326 ( 1.052 -7.476 0.000) 7.550 8.372 ( -0.828 -7.900 0.000) 7.944 8.700 ( -0.195 -13.245 0.000) 13.247 8.707 ( -0.389 -13.749 0.000) 13.755 10.966 ( 0.663 -10.745 0.000) 10.766 10.997 ( -0.640 -11.466 0.000) 11.484 12.490 ( 2.047 -27.510 0.000) 27.586 12.597 ( -2.432 -31.470 0.000) 31.564 13.098 ( 0.077 2.335 0.000) 2.336 13.107 ( -0.407 6.532 0.000) 6.544 13.401 ( 0.028 5.006 0.000) 5.006 13.404 ( -0.084 4.897 0.000) 4.898 14.376 ( 14.469 34.566 0.000) 37.472 15.214 ( -23.165 17.410 0.000) 28.978 15.753 ( 4.236 12.215 0.000) 12.929 15.803 ( 0.057 13.094 0.000) 13.095 16.702 ( 1.429 2.543 0.000) 2.917 16.766 ( -1.223 -0.338 0.000) 1.269 17.967 ( 2.946 -6.436 0.000) 7.079 18.149 ( -4.468 -9.706 0.000) 10.685 19.128 ( 1.306 -6.746 0.000) 6.872 19.174 ( -0.355 -6.631 0.000) 6.640 19.301 ( 3.285 -8.937 0.000) 9.522 19.407 ( -1.323 -13.890 0.000) 13.953 ======================= Grid point 17 (12/63) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.207 ( -5.641 13.780 0.000) 14.890 1.207 ( 5.641 13.780 0.000) 14.890 1.296 ( -6.691 9.469 0.000) 11.594 1.296 ( 6.691 9.469 0.000) 11.594 1.493 ( -1.771 9.807 0.000) 9.965 1.493 ( 1.771 9.807 0.000) 9.965 1.591 ( -1.241 4.677 0.000) 4.839 1.591 ( 1.241 4.677 0.000) 4.839 1.755 ( -1.194 3.537 0.000) 3.733 1.755 ( 1.194 3.537 0.000) 3.733 1.909 ( -1.132 4.942 0.000) 5.070 1.909 ( 1.132 4.942 0.000) 5.070 2.085 ( -3.662 7.717 0.000) 8.542 2.085 ( 3.662 7.717 0.000) 8.542 2.142 ( -3.043 10.193 0.000) 10.637 2.142 ( 3.043 10.193 0.000) 10.637 2.301 ( -1.078 10.140 0.000) 10.197 2.301 ( 1.078 10.140 0.000) 10.197 2.391 ( -0.270 11.853 0.000) 11.856 2.391 ( 0.270 11.853 0.000) 11.856 2.525 ( -3.574 10.091 0.000) 10.705 2.525 ( 3.574 10.091 0.000) 10.705 2.657 ( -0.435 3.977 0.000) 4.001 2.657 ( 0.435 3.977 0.000) 4.001 2.866 ( -2.682 3.051 0.000) 4.062 2.866 ( 2.682 3.051 0.000) 4.062 2.951 ( -1.055 12.463 0.000) 12.507 2.951 ( 1.055 12.463 0.000) 12.507 3.195 ( -3.023 5.487 0.000) 6.265 3.195 ( 3.023 5.487 0.000) 6.265 3.418 ( -2.218 4.379 0.000) 4.909 3.418 ( 2.218 4.379 0.000) 4.909 3.539 ( -2.201 6.189 0.000) 6.569 3.539 ( 2.201 6.189 0.000) 6.569 3.598 ( -1.843 3.578 0.000) 4.025 3.598 ( 1.843 3.578 0.000) 4.025 3.630 ( -2.452 2.983 0.000) 3.862 3.630 ( 2.452 2.983 0.000) 3.862 3.811 ( -0.353 -5.704 0.000) 5.715 3.811 ( 0.353 -5.704 0.000) 5.715 4.123 ( -0.415 5.739 0.000) 5.754 4.123 ( 0.415 5.739 0.000) 5.754 4.319 ( -1.622 4.211 0.000) 4.513 4.319 ( 1.622 4.211 0.000) 4.513 4.476 ( -0.975 4.399 0.000) 4.506 4.476 ( 0.975 4.399 0.000) 4.506 4.596 ( -2.592 3.994 0.000) 4.762 4.596 ( 2.592 3.994 0.000) 4.762 4.842 ( -0.972 2.573 0.000) 2.751 4.842 ( 0.972 2.573 0.000) 2.751 4.937 ( -0.265 5.949 0.000) 5.955 4.937 ( 0.265 5.949 0.000) 5.955 5.075 ( -1.950 5.997 0.000) 6.306 5.075 ( 1.950 5.997 0.000) 6.306 5.340 ( -4.017 1.525 0.000) 4.297 5.340 ( 4.017 1.525 0.000) 4.297 5.668 ( -3.210 5.161 0.000) 6.078 5.668 ( 3.210 5.161 0.000) 6.078 5.758 ( -0.281 4.040 0.000) 4.050 5.758 ( 0.281 4.040 0.000) 4.050 8.350 ( -1.385 -7.875 0.000) 7.996 8.350 ( 1.385 -7.875 0.000) 7.996 8.700 ( -0.218 -13.300 0.000) 13.302 8.700 ( 0.218 -13.300 0.000) 13.302 10.982 ( -0.927 -11.134 0.000) 11.172 10.982 ( 0.927 -11.134 0.000) 11.172 12.542 ( -3.125 -29.102 0.000) 29.269 12.542 ( 3.125 -29.102 0.000) 29.269 13.100 ( -0.222 4.296 0.000) 4.302 13.100 ( 0.222 4.296 0.000) 4.302 13.402 ( -0.071 4.956 0.000) 4.956 13.402 ( 0.071 4.956 0.000) 4.956 14.750 ( -23.743 28.110 0.000) 36.795 14.750 ( 23.743 28.110 0.000) 36.795 15.797 ( -0.930 12.637 0.000) 12.671 15.797 ( 0.930 12.637 0.000) 12.671 16.735 ( -1.910 1.100 0.000) 2.204 16.735 ( 1.910 1.100 0.000) 2.204 18.049 ( -5.360 -7.929 0.000) 9.571 18.049 ( 5.360 -7.929 0.000) 9.571 19.156 ( -1.392 -6.824 0.000) 6.964 19.156 ( 1.392 -6.824 0.000) 6.964 19.366 ( -3.045 -12.132 0.000) 12.508 19.366 ( 3.045 -12.132 0.000) 12.508 ======================= Grid point 20 (13/63) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.425 ( 0.000 12.229 0.000) 12.229 1.488 ( 0.000 12.465 0.000) 12.465 1.540 ( 0.000 3.311 0.000) 3.311 1.570 ( 0.000 3.931 0.000) 3.931 1.584 ( 0.000 3.895 0.000) 3.895 1.597 ( 0.000 5.555 0.000) 5.555 1.707 ( 0.000 12.268 0.000) 12.268 1.707 ( 0.000 0.995 0.000) 0.995 1.856 ( 0.000 3.694 0.000) 3.694 1.879 ( 0.000 0.429 0.000) 0.429 2.026 ( 0.000 12.929 0.000) 12.929 2.086 ( 0.000 3.020 0.000) 3.020 2.115 ( 0.000 8.884 0.000) 8.884 2.127 ( 0.000 1.389 0.000) 1.389 2.261 ( 0.000 0.839 0.000) 0.839 2.398 ( 0.000 4.160 0.000) 4.160 2.417 ( 0.000 8.207 0.000) 8.207 2.449 ( 0.000 3.311 0.000) 3.311 2.579 ( 0.000 13.597 0.000) 13.597 2.626 ( 0.000 2.857 0.000) 2.857 2.638 ( 0.000 9.445 0.000) 9.445 2.693 ( 0.000 13.001 0.000) 13.001 2.792 ( 0.000 8.518 0.000) 8.518 2.893 ( 0.000 2.996 0.000) 2.996 2.913 ( 0.000 9.670 0.000) 9.670 3.047 ( 0.000 6.912 0.000) 6.912 3.152 ( 0.000 8.445 0.000) 8.445 3.272 ( 0.000 6.200 0.000) 6.200 3.312 ( 0.000 2.146 0.000) 2.146 3.421 ( 0.000 6.410 0.000) 6.410 3.426 ( 0.000 0.006 0.000) 0.006 3.507 ( 0.000 0.842 0.000) 0.842 3.530 ( 0.000 -1.293 0.000) 1.293 3.549 ( 0.000 0.855 0.000) 0.855 3.589 ( 0.000 3.394 0.000) 3.394 3.661 ( 0.000 -6.051 0.000) 6.051 3.665 ( 0.000 -7.405 0.000) 7.405 3.683 ( 0.000 6.029 0.000) 6.029 3.756 ( 0.000 4.159 0.000) 4.159 3.927 ( 0.000 15.747 0.000) 15.747 4.111 ( 0.000 -5.187 0.000) 5.187 4.204 ( 0.000 4.620 0.000) 4.620 4.295 ( 0.000 2.197 0.000) 2.197 4.307 ( 0.000 2.301 0.000) 2.301 4.518 ( 0.000 0.932 0.000) 0.932 4.540 ( 0.000 -0.450 0.000) 0.450 4.564 ( 0.000 -4.450 0.000) 4.450 4.687 ( 0.000 2.479 0.000) 2.479 4.933 ( 0.000 4.401 0.000) 4.401 4.970 ( 0.000 0.616 0.000) 0.616 4.993 ( 0.000 4.726 0.000) 4.726 5.022 ( 0.000 1.170 0.000) 1.170 5.219 ( 0.000 13.702 0.000) 13.702 5.399 ( 0.000 9.506 0.000) 9.506 5.402 ( 0.000 14.087 0.000) 14.087 5.426 ( 0.000 5.132 0.000) 5.132 5.743 ( 0.000 7.587 0.000) 7.587 5.845 ( 0.000 4.941 0.000) 4.941 5.847 ( 0.000 4.786 0.000) 4.786 5.855 ( 0.000 5.135 0.000) 5.135 8.208 ( 0.000 -3.197 0.000) 3.197 8.257 ( 0.000 -4.225 0.000) 4.225 8.455 ( 0.000 -10.360 0.000) 10.360 8.462 ( 0.000 -10.092 0.000) 10.092 10.817 ( 0.000 -2.862 0.000) 2.862 10.839 ( 0.000 -4.116 0.000) 4.116 11.900 ( 0.000 -26.784 0.000) 26.784 11.979 ( 0.000 -29.115 0.000) 29.115 13.140 ( 0.000 1.770 0.000) 1.770 13.214 ( 0.000 2.701 0.000) 2.701 13.431 ( 0.000 -1.882 0.000) 1.882 13.433 ( 0.000 -1.433 0.000) 1.433 14.879 ( 0.000 27.020 0.000) 27.020 15.642 ( 0.000 6.195 0.000) 6.195 15.950 ( 0.000 11.783 0.000) 11.783 16.025 ( 0.000 7.548 0.000) 7.548 16.721 ( 0.000 1.342 0.000) 1.342 16.753 ( 0.000 -0.281 0.000) 0.281 17.767 ( 0.000 -11.037 0.000) 11.037 17.925 ( 0.000 -15.957 0.000) 15.957 19.002 ( 0.000 -4.174 0.000) 4.174 19.069 ( 0.000 -4.055 0.000) 4.055 19.135 ( 0.000 -5.493 0.000) 5.493 19.170 ( 0.000 -9.754 0.000) 9.754 ======================= Grid point 21 (14/63) ======================= q-point: ( 0.25 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.434 ( 0.892 10.366 0.000) 10.404 1.474 ( -1.183 10.376 0.000) 10.444 1.521 ( -2.747 8.848 0.000) 9.265 1.523 ( -1.376 7.427 0.000) 7.553 1.616 ( 2.644 2.904 0.000) 3.928 1.626 ( 1.281 3.979 0.000) 4.180 1.678 ( -2.237 10.526 0.000) 10.761 1.701 ( -0.863 1.409 0.000) 1.652 1.856 ( -0.165 3.568 0.000) 3.572 1.858 ( -1.361 2.323 0.000) 2.692 2.016 ( 0.155 10.032 0.000) 10.033 2.076 ( -2.362 7.349 0.000) 7.719 2.142 ( 3.915 3.219 0.000) 5.068 2.166 ( 2.441 3.148 0.000) 3.983 2.270 ( -0.236 1.020 0.000) 1.047 2.315 ( -4.488 4.514 0.000) 6.365 2.468 ( 2.034 5.896 0.000) 6.237 2.485 ( 2.644 6.893 0.000) 7.383 2.584 ( 0.652 11.757 0.000) 11.775 2.634 ( -0.991 10.047 0.000) 10.095 2.648 ( 2.791 3.292 0.000) 4.316 2.709 ( 2.641 13.145 0.000) 13.408 2.795 ( -0.516 7.502 0.000) 7.519 2.875 ( -2.410 9.148 0.000) 9.460 2.913 ( 0.707 6.063 0.000) 6.104 3.018 ( -2.887 6.229 0.000) 6.865 3.163 ( 1.146 8.010 0.000) 8.091 3.233 ( -3.267 7.969 0.000) 8.612 3.291 ( -2.110 3.681 0.000) 4.243 3.346 ( -5.978 0.683 0.000) 6.017 3.422 ( 0.655 3.558 0.000) 3.618 3.494 ( -1.943 0.656 0.000) 2.051 3.526 ( 1.122 -1.928 0.000) 2.230 3.557 ( 0.599 0.173 0.000) 0.623 3.622 ( 2.314 2.710 0.000) 3.564 3.655 ( -0.923 -5.051 0.000) 5.135 3.656 ( -0.517 -5.810 0.000) 5.833 3.676 ( -0.604 3.006 0.000) 3.066 3.827 ( 4.998 7.289 0.000) 8.837 3.921 ( -0.710 14.651 0.000) 14.668 4.126 ( 1.372 -3.536 0.000) 3.793 4.181 ( -1.639 1.217 0.000) 2.041 4.334 ( 3.031 2.549 0.000) 3.961 4.338 ( 2.586 0.936 0.000) 2.750 4.514 ( -0.213 0.661 0.000) 0.694 4.522 ( -0.870 -0.295 0.000) 0.919 4.573 ( 0.200 -3.810 0.000) 3.816 4.654 ( -3.355 0.844 0.000) 3.460 4.916 ( -0.183 3.920 0.000) 3.924 4.968 ( -1.956 4.658 0.000) 5.052 5.003 ( 1.932 3.155 0.000) 3.700 5.030 ( 0.306 2.995 0.000) 3.010 5.245 ( 2.511 12.752 0.000) 12.997 5.363 ( -2.825 11.632 0.000) 11.970 5.418 ( 1.683 9.018 0.000) 9.174 5.447 ( 0.879 7.653 0.000) 7.703 5.757 ( 1.373 7.209 0.000) 7.339 5.828 ( -1.668 5.371 0.000) 5.624 5.848 ( 0.302 4.900 0.000) 4.910 5.857 ( -0.034 4.909 0.000) 4.909 8.214 ( 0.673 -3.368 0.000) 3.435 8.249 ( -0.767 -4.108 0.000) 4.179 8.455 ( 0.010 -10.250 0.000) 10.250 8.460 ( -0.191 -10.080 0.000) 10.082 10.820 ( 0.317 -3.045 0.000) 3.061 10.835 ( -0.326 -3.933 0.000) 3.947 11.912 ( 1.179 -27.098 0.000) 27.123 11.968 ( -1.128 -28.743 0.000) 28.765 13.149 ( 0.936 1.938 0.000) 2.153 13.201 ( -1.254 2.624 0.000) 2.908 13.431 ( 0.026 -1.792 0.000) 1.792 13.433 ( -0.017 -1.473 0.000) 1.473 14.977 ( 9.883 24.916 0.000) 26.804 15.501 ( -12.811 11.504 0.000) 17.218 15.986 ( 2.417 9.406 0.000) 9.712 16.025 ( -0.076 7.606 0.000) 7.606 16.726 ( 0.554 1.082 0.000) 1.216 16.750 ( -0.392 -0.074 0.000) 0.399 17.784 ( 1.875 -11.554 0.000) 11.706 17.897 ( -2.758 -15.060 0.000) 15.310 19.015 ( 1.214 -4.235 0.000) 4.405 19.063 ( -0.710 -4.196 0.000) 4.255 19.142 ( 0.734 -6.369 0.000) 6.411 19.168 ( -0.303 -9.361 0.000) 9.366 ======================= Grid point 22 (15/63) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.453 ( -0.983 8.065 0.000) 8.125 1.453 ( 0.983 8.065 0.000) 8.125 1.499 ( -0.566 11.854 0.000) 11.867 1.499 ( 0.566 11.854 0.000) 11.867 1.644 ( -0.926 5.828 0.000) 5.901 1.644 ( 0.926 5.828 0.000) 5.901 1.669 ( -2.327 2.985 0.000) 3.785 1.669 ( 2.327 2.985 0.000) 3.785 1.849 ( -0.288 3.271 0.000) 3.284 1.849 ( 0.288 3.271 0.000) 3.284 2.035 ( -1.710 8.275 0.000) 8.450 2.035 ( 1.710 8.275 0.000) 8.450 2.200 ( -0.633 3.115 0.000) 3.179 2.200 ( 0.633 3.115 0.000) 3.179 2.252 ( -0.613 2.195 0.000) 2.279 2.252 ( 0.613 2.195 0.000) 2.279 2.501 ( -0.740 7.672 0.000) 7.708 2.501 ( 0.740 7.672 0.000) 7.708 2.606 ( -1.548 10.426 0.000) 10.540 2.606 ( 1.548 10.426 0.000) 10.540 2.732 ( -4.558 4.753 0.000) 6.585 2.732 ( 4.558 4.753 0.000) 6.585 2.800 ( -4.563 12.629 0.000) 13.428 2.800 ( 4.563 12.629 0.000) 13.428 2.953 ( -3.280 5.421 0.000) 6.336 2.953 ( 3.280 5.421 0.000) 6.336 3.188 ( -1.317 8.895 0.000) 8.992 3.188 ( 1.317 8.895 0.000) 8.992 3.268 ( -1.254 2.827 0.000) 3.092 3.268 ( 1.254 2.827 0.000) 3.092 3.453 ( -2.201 0.376 0.000) 2.232 3.453 ( 2.201 0.376 0.000) 2.232 3.553 ( -1.204 -1.051 0.000) 1.599 3.553 ( 1.204 -1.051 0.000) 1.599 3.646 ( -0.260 -4.212 0.000) 4.220 3.646 ( 0.260 -4.212 0.000) 4.220 3.658 ( -1.404 1.665 0.000) 2.178 3.658 ( 1.404 1.665 0.000) 2.178 3.896 ( -2.196 11.772 0.000) 11.975 3.896 ( 2.196 11.772 0.000) 11.975 4.153 ( -1.379 -1.758 0.000) 2.234 4.153 ( 1.379 -1.758 0.000) 2.234 4.371 ( -0.002 0.841 0.000) 0.841 4.371 ( 0.002 0.841 0.000) 0.841 4.516 ( -0.216 0.285 0.000) 0.358 4.516 ( 0.216 0.285 0.000) 0.358 4.588 ( -2.410 -2.161 0.000) 3.237 4.588 ( 2.410 -2.161 0.000) 3.237 4.932 ( -1.575 5.130 0.000) 5.366 4.932 ( 1.575 5.130 0.000) 5.366 5.028 ( -0.658 4.034 0.000) 4.087 5.028 ( 0.658 4.034 0.000) 4.087 5.303 ( -3.356 11.737 0.000) 12.208 5.303 ( 3.356 11.737 0.000) 12.208 5.447 ( -0.947 8.184 0.000) 8.238 5.447 ( 0.947 8.184 0.000) 8.238 5.791 ( -2.084 6.314 0.000) 6.649 5.791 ( 2.084 6.314 0.000) 6.649 5.854 ( -0.243 4.857 0.000) 4.863 5.854 ( 0.243 4.857 0.000) 4.863 8.231 ( -1.022 -3.764 0.000) 3.900 8.231 ( 1.022 -3.764 0.000) 3.900 8.457 ( -0.151 -10.106 0.000) 10.107 8.457 ( 0.151 -10.106 0.000) 10.107 10.828 ( -0.456 -3.489 0.000) 3.519 10.828 ( 0.456 -3.489 0.000) 3.519 11.940 ( -1.626 -27.891 0.000) 27.938 11.940 ( 1.626 -27.891 0.000) 27.938 13.173 ( -1.500 2.322 0.000) 2.765 13.173 ( 1.500 2.322 0.000) 2.765 13.432 ( -0.037 -1.607 0.000) 1.607 13.432 ( 0.037 -1.607 0.000) 1.607 15.223 ( -15.074 19.182 0.000) 24.396 15.223 ( 15.074 19.182 0.000) 24.396 16.018 ( -0.898 7.976 0.000) 8.026 16.018 ( 0.898 7.976 0.000) 8.026 16.739 ( -0.686 0.479 0.000) 0.836 16.739 ( 0.686 0.479 0.000) 0.836 17.835 ( -3.304 -13.130 0.000) 13.539 17.835 ( 3.304 -13.130 0.000) 13.539 19.041 ( -1.411 -4.280 0.000) 4.507 19.041 ( 1.411 -4.280 0.000) 4.507 19.158 ( -0.738 -8.128 0.000) 8.161 19.158 ( 0.738 -8.128 0.000) 8.161 ======================= Grid point 25 (16/63) ======================= q-point: ( 0.00 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.588 ( 0.000 4.108 0.000) 4.108 1.591 ( 0.000 2.342 0.000) 2.342 1.602 ( 0.000 2.347 0.000) 2.347 1.662 ( 0.000 0.949 0.000) 0.949 1.695 ( 0.000 6.444 0.000) 6.444 1.728 ( 0.000 6.523 0.000) 6.523 1.734 ( 0.000 1.340 0.000) 1.340 1.884 ( 0.000 -0.941 0.000) 0.941 1.890 ( 0.000 2.615 0.000) 2.615 1.957 ( 0.000 10.166 0.000) 10.166 2.102 ( 0.000 -1.858 0.000) 1.858 2.138 ( 0.000 -0.506 0.000) 0.506 2.229 ( 0.000 4.751 0.000) 4.751 2.244 ( 0.000 -1.044 0.000) 1.044 2.299 ( 0.000 9.047 0.000) 9.047 2.443 ( 0.000 1.554 0.000) 1.554 2.546 ( 0.000 6.988 0.000) 6.988 2.557 ( 0.000 5.214 0.000) 5.214 2.693 ( 0.000 2.201 0.000) 2.201 2.752 ( 0.000 -1.012 0.000) 1.012 2.838 ( 0.000 11.062 0.000) 11.062 2.941 ( 0.000 11.584 0.000) 11.584 2.947 ( 0.000 3.304 0.000) 3.304 2.969 ( 0.000 10.039 0.000) 10.039 3.012 ( 0.000 0.427 0.000) 0.427 3.162 ( 0.000 3.377 0.000) 3.377 3.278 ( 0.000 -0.590 0.000) 0.590 3.310 ( 0.000 -2.326 0.000) 2.326 3.364 ( 0.000 3.731 0.000) 3.731 3.378 ( 0.000 -3.172 0.000) 3.172 3.437 ( 0.000 -4.240 0.000) 4.240 3.520 ( 0.000 -1.682 0.000) 1.682 3.529 ( 0.000 -0.622 0.000) 0.622 3.536 ( 0.000 0.430 0.000) 0.430 3.542 ( 0.000 1.882 0.000) 1.882 3.553 ( 0.000 -2.752 0.000) 2.752 3.722 ( 0.000 5.813 0.000) 5.813 3.813 ( 0.000 0.942 0.000) 0.942 3.824 ( 0.000 5.238 0.000) 5.238 3.989 ( 0.000 -5.196 0.000) 5.196 4.232 ( 0.000 12.395 0.000) 12.395 4.288 ( 0.000 3.686 0.000) 3.686 4.335 ( 0.000 1.404 0.000) 1.404 4.351 ( 0.000 2.321 0.000) 2.321 4.516 ( 0.000 -0.572 0.000) 0.572 4.519 ( 0.000 -0.443 0.000) 0.443 4.526 ( 0.000 -0.684 0.000) 0.684 4.668 ( 0.000 -3.893 0.000) 3.893 4.982 ( 0.000 0.936 0.000) 0.936 4.985 ( 0.000 0.598 0.000) 0.598 5.042 ( 0.000 0.735 0.000) 0.735 5.049 ( 0.000 1.089 0.000) 1.089 5.471 ( 0.000 9.853 0.000) 9.853 5.562 ( 0.000 5.472 0.000) 5.472 5.576 ( 0.000 7.702 0.000) 7.702 5.627 ( 0.000 7.173 0.000) 7.173 5.881 ( 0.000 5.384 0.000) 5.384 5.930 ( 0.000 2.916 0.000) 2.916 5.934 ( 0.000 3.321 0.000) 3.321 5.944 ( 0.000 3.110 0.000) 3.110 8.180 ( 0.000 0.299 0.000) 0.299 8.204 ( 0.000 -1.048 0.000) 1.048 8.289 ( 0.000 -5.827 0.000) 5.827 8.300 ( 0.000 -5.891 0.000) 5.891 10.846 ( 0.000 4.958 0.000) 4.958 10.851 ( 0.000 6.230 0.000) 6.230 11.403 ( 0.000 -21.292 0.000) 21.292 11.448 ( 0.000 -22.378 0.000) 22.378 13.177 ( 0.000 2.303 0.000) 2.303 13.248 ( 0.000 1.281 0.000) 1.281 13.352 ( 0.000 -5.165 0.000) 5.165 13.368 ( 0.000 -4.147 0.000) 4.147 15.375 ( 0.000 21.920 0.000) 21.920 15.782 ( 0.000 7.621 0.000) 7.621 16.044 ( 0.000 -6.801 0.000) 6.801 16.065 ( 0.000 -1.302 0.000) 1.302 16.828 ( 0.000 10.658 0.000) 10.658 16.846 ( 0.000 10.506 0.000) 10.506 17.489 ( 0.000 -15.719 0.000) 15.719 17.550 ( 0.000 -19.985 0.000) 19.985 18.945 ( 0.000 -1.380 0.000) 1.380 19.010 ( 0.000 -1.583 0.000) 1.583 19.018 ( 0.000 -5.271 0.000) 5.271 19.045 ( 0.000 -3.222 0.000) 3.222 ======================= Grid point 26 (17/63) ======================= q-point: ( 0.25 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.581 ( -0.051 3.750 0.000) 3.750 1.585 ( -0.007 5.020 0.000) 5.020 1.632 ( 1.810 1.730 0.000) 2.504 1.660 ( -0.403 2.078 0.000) 2.117 1.721 ( 1.630 4.030 0.000) 4.347 1.722 ( -0.443 5.915 0.000) 5.932 1.738 ( 1.422 3.430 0.000) 3.713 1.876 ( -1.180 -1.069 0.000) 1.593 1.886 ( -0.301 3.235 0.000) 3.249 1.917 ( -3.393 10.834 0.000) 11.353 2.142 ( 2.989 -3.133 0.000) 4.330 2.145 ( 0.572 -0.650 0.000) 0.866 2.195 ( -0.760 5.297 0.000) 5.351 2.261 ( 0.158 -0.683 0.000) 0.701 2.274 ( -2.000 6.653 0.000) 6.947 2.373 ( -5.459 1.933 0.000) 5.792 2.594 ( 4.095 6.391 0.000) 7.590 2.601 ( 2.696 4.610 0.000) 5.341 2.688 ( 0.150 1.908 0.000) 1.913 2.757 ( -0.003 -0.246 0.000) 0.246 2.841 ( 0.578 10.809 0.000) 10.824 2.920 ( -1.878 9.477 0.000) 9.662 2.973 ( 2.383 4.020 0.000) 4.674 2.992 ( 1.791 11.207 0.000) 11.349 3.034 ( 1.864 2.065 0.000) 2.782 3.131 ( -2.946 3.771 0.000) 4.785 3.283 ( 0.374 -0.992 0.000) 1.060 3.295 ( -1.024 -1.177 0.000) 1.560 3.336 ( -2.370 3.429 0.000) 4.168 3.338 ( -3.153 -1.771 0.000) 3.616 3.462 ( 2.063 -4.129 0.000) 4.616 3.493 ( -1.898 1.547 0.000) 2.448 3.497 ( -2.143 0.068 0.000) 2.144 3.526 ( -1.264 -2.048 0.000) 2.406 3.549 ( 0.450 0.229 0.000) 0.505 3.550 ( -0.177 -2.261 0.000) 2.268 3.727 ( 1.112 5.457 0.000) 5.569 3.803 ( -1.791 5.711 0.000) 5.985 3.900 ( 6.822 -0.713 0.000) 6.859 4.017 ( 1.895 -5.280 0.000) 5.610 4.197 ( -2.832 10.576 0.000) 10.949 4.225 ( -4.102 4.033 0.000) 5.752 4.355 ( 0.391 0.880 0.000) 0.963 4.366 ( 1.133 0.046 0.000) 1.134 4.513 ( -0.262 -0.434 0.000) 0.507 4.514 ( -0.352 -0.129 0.000) 0.375 4.530 ( 0.643 -0.454 0.000) 0.788 4.624 ( -3.752 -3.218 0.000) 4.943 4.984 ( 1.667 2.647 0.000) 3.129 5.033 ( -0.324 2.172 0.000) 2.196 5.040 ( 3.092 0.308 0.000) 3.107 5.072 ( 1.217 0.783 0.000) 1.447 5.483 ( 1.314 9.563 0.000) 9.653 5.559 ( -1.713 8.107 0.000) 8.286 5.576 ( 1.311 5.303 0.000) 5.462 5.622 ( -0.589 6.427 0.000) 6.453 5.888 ( 0.724 5.142 0.000) 5.193 5.925 ( -0.845 3.715 0.000) 3.810 5.933 ( 0.260 2.916 0.000) 2.927 5.942 ( -0.138 3.045 0.000) 3.048 8.183 ( 0.313 0.121 0.000) 0.335 8.200 ( -0.394 -0.831 0.000) 0.920 8.290 ( 0.130 -5.814 0.000) 5.816 8.298 ( -0.187 -5.861 0.000) 5.864 10.847 ( 0.071 5.148 0.000) 5.149 10.850 ( -0.076 6.048 0.000) 6.049 11.410 ( 0.700 -21.458 0.000) 21.470 11.442 ( -0.622 -22.225 0.000) 22.233 13.187 ( 0.963 2.203 0.000) 2.404 13.236 ( -1.103 1.494 0.000) 1.857 13.355 ( 0.274 -5.010 0.000) 5.018 13.366 ( -0.203 -4.291 0.000) 4.296 15.432 ( 5.759 20.108 0.000) 20.916 15.718 ( -6.238 10.227 0.000) 11.980 16.050 ( 0.584 -6.209 0.000) 6.237 16.067 ( 0.006 -2.525 0.000) 2.525 16.830 ( 0.260 10.565 0.000) 10.568 16.843 ( -0.275 10.447 0.000) 10.451 17.496 ( 0.690 -16.247 0.000) 16.262 17.539 ( -1.091 -19.268 0.000) 19.298 18.956 ( 1.085 -1.475 0.000) 1.831 19.003 ( -0.825 -1.636 0.000) 1.833 19.022 ( 0.404 -5.002 0.000) 5.019 19.041 ( -0.407 -3.541 0.000) 3.565 ======================= Grid point 27 (18/63) ======================= q-point: (-0.50 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.586 ( -0.167 5.154 0.000) 5.157 1.586 ( 0.167 5.154 0.000) 5.157 1.653 ( -0.398 2.595 0.000) 2.625 1.653 ( 0.398 2.595 0.000) 2.625 1.722 ( -0.409 3.297 0.000) 3.322 1.722 ( 0.409 3.297 0.000) 3.322 1.809 ( -4.711 5.487 0.000) 7.232 1.809 ( 4.711 5.487 0.000) 7.232 1.885 ( -0.386 4.403 0.000) 4.420 1.885 ( 0.386 4.403 0.000) 4.420 2.155 ( -0.388 -0.580 0.000) 0.698 2.155 ( 0.388 -0.580 0.000) 0.698 2.240 ( -2.292 3.296 0.000) 4.014 2.240 ( 2.292 3.296 0.000) 4.014 2.275 ( -3.391 0.728 0.000) 3.468 2.275 ( 3.391 0.728 0.000) 3.468 2.633 ( -0.398 5.058 0.000) 5.073 2.633 ( 0.398 5.058 0.000) 5.073 2.729 ( -3.088 0.862 0.000) 3.206 2.729 ( 3.088 0.862 0.000) 3.206 2.872 ( -2.697 9.775 0.000) 10.140 2.872 ( 2.697 9.775 0.000) 10.140 3.012 ( -0.623 7.357 0.000) 7.384 3.012 ( 0.623 7.357 0.000) 7.384 3.072 ( -2.572 4.609 0.000) 5.278 3.072 ( 2.572 4.609 0.000) 5.278 3.286 ( -0.024 -0.399 0.000) 0.399 3.286 ( 0.024 -0.399 0.000) 0.399 3.305 ( -0.157 0.851 0.000) 0.865 3.305 ( 0.157 0.851 0.000) 0.865 3.472 ( -0.139 1.419 0.000) 1.426 3.472 ( 0.139 1.419 0.000) 1.426 3.499 ( -1.659 -3.930 0.000) 4.266 3.499 ( 1.659 -3.930 0.000) 4.266 3.550 ( -0.160 -0.729 0.000) 0.747 3.550 ( 0.160 -0.729 0.000) 0.747 3.763 ( -2.334 5.572 0.000) 6.041 3.763 ( 2.334 5.572 0.000) 6.041 4.011 ( -3.624 -3.409 0.000) 4.976 4.011 ( 3.624 -3.409 0.000) 4.976 4.169 ( -1.000 6.541 0.000) 6.617 4.169 ( 1.000 6.541 0.000) 6.617 4.367 ( -0.694 -1.331 0.000) 1.501 4.367 ( 0.694 -1.331 0.000) 1.501 4.510 ( -0.026 0.017 0.000) 0.031 4.510 ( 0.026 0.017 0.000) 0.031 4.559 ( -2.563 -1.050 0.000) 2.770 4.559 ( 2.563 -1.050 0.000) 2.770 5.019 ( -1.423 3.247 0.000) 3.545 5.019 ( 1.423 3.247 0.000) 3.545 5.079 ( -0.783 0.817 0.000) 1.132 5.079 ( 0.783 0.817 0.000) 1.132 5.519 ( -2.269 8.821 0.000) 9.108 5.519 ( 2.269 8.821 0.000) 9.108 5.603 ( -1.358 5.458 0.000) 5.625 5.603 ( 1.358 5.458 0.000) 5.625 5.906 ( -1.092 4.492 0.000) 4.623 5.906 ( 1.092 4.492 0.000) 4.623 5.938 ( -0.269 2.962 0.000) 2.974 5.938 ( 0.269 2.962 0.000) 2.974 8.191 ( -0.493 -0.335 0.000) 0.596 8.191 ( 0.493 -0.335 0.000) 0.596 8.294 ( -0.216 -5.817 0.000) 5.821 8.294 ( 0.216 -5.817 0.000) 5.821 10.849 ( -0.104 5.602 0.000) 5.603 10.849 ( 0.104 5.602 0.000) 5.603 11.427 ( -0.933 -21.848 0.000) 21.868 11.427 ( 0.933 -21.848 0.000) 21.868 13.211 ( -1.445 1.904 0.000) 2.390 13.211 ( 1.445 1.904 0.000) 2.390 13.361 ( -0.346 -4.645 0.000) 4.658 13.361 ( 0.346 -4.645 0.000) 4.658 15.572 ( -8.328 15.494 0.000) 17.591 15.572 ( 8.328 15.494 0.000) 17.591 16.062 ( -0.559 -4.612 0.000) 4.645 16.062 ( 0.559 -4.612 0.000) 4.645 16.836 ( -0.377 10.431 0.000) 10.438 16.836 ( 0.377 10.431 0.000) 10.438 17.515 ( -1.265 -17.665 0.000) 17.710 17.515 ( 1.265 -17.665 0.000) 17.710 18.981 ( -1.373 -1.620 0.000) 2.124 18.981 ( 1.373 -1.620 0.000) 2.124 19.032 ( -0.553 -4.305 0.000) 4.341 19.032 ( 0.553 -4.305 0.000) 4.341 ======================= Grid point 30 (19/63) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.623 ( 0.000 -0.412 0.000) 0.412 1.623 ( 0.000 0.412 0.000) 0.412 1.649 ( 0.000 -2.007 0.000) 2.007 1.649 ( 0.000 2.007 0.000) 2.007 1.750 ( 0.000 -0.016 0.000) 0.016 1.750 ( 0.000 0.016 0.000) 0.016 1.832 ( 0.000 -3.810 0.000) 3.810 1.832 ( 0.000 3.810 0.000) 3.810 2.004 ( 0.000 -6.759 0.000) 6.759 2.004 ( 0.000 6.759 0.000) 6.759 2.096 ( 0.000 -3.895 0.000) 3.895 2.096 ( 0.000 3.895 0.000) 3.895 2.251 ( 0.000 -0.913 0.000) 0.913 2.251 ( 0.000 0.913 0.000) 0.913 2.443 ( 0.000 -3.192 0.000) 3.192 2.443 ( 0.000 3.192 0.000) 3.192 2.657 ( 0.000 -5.687 0.000) 5.687 2.657 ( 0.000 5.687 0.000) 5.687 2.678 ( 0.000 -4.072 0.000) 4.072 2.678 ( 0.000 4.072 0.000) 4.072 2.971 ( 0.000 -3.492 0.000) 3.492 2.971 ( 0.000 3.493 0.000) 3.493 3.111 ( 0.000 -10.953 0.000) 10.953 3.111 ( 0.000 10.953 0.000) 10.953 3.134 ( 0.000 -1.171 0.000) 1.171 3.134 ( 0.000 1.171 0.000) 1.171 3.182 ( 0.000 -5.836 0.000) 5.836 3.182 ( 0.000 5.836 0.000) 5.836 3.363 ( 0.000 -2.028 0.000) 2.028 3.363 ( 0.000 2.028 0.000) 2.028 3.468 ( 0.000 -4.746 0.000) 4.746 3.468 ( 0.000 4.746 0.000) 4.746 3.526 ( 0.000 -0.508 0.000) 0.508 3.526 ( 0.000 0.508 0.000) 0.508 3.565 ( 0.000 -2.022 0.000) 2.022 3.565 ( 0.000 2.022 0.000) 2.022 3.801 ( 0.000 -2.003 0.000) 2.003 3.801 ( 0.000 2.003 0.000) 2.003 3.902 ( 0.000 -3.275 0.000) 3.275 3.902 ( 0.000 3.275 0.000) 3.275 4.341 ( 0.000 -1.089 0.000) 1.089 4.341 ( 0.000 1.089 0.000) 1.089 4.385 ( 0.000 -0.832 0.000) 0.832 4.385 ( 0.000 0.832 0.000) 0.832 4.517 ( 0.000 -0.265 0.000) 0.265 4.517 ( 0.000 0.265 0.000) 0.265 4.554 ( 0.000 -5.547 0.000) 5.547 4.554 ( 0.000 5.547 0.000) 5.547 4.990 ( 0.000 -0.078 0.000) 0.078 4.990 ( 0.000 0.078 0.000) 0.078 5.053 ( 0.000 -0.334 0.000) 0.334 5.053 ( 0.000 0.334 0.000) 0.334 5.598 ( 0.000 -2.226 0.000) 2.226 5.598 ( 0.000 2.226 0.000) 2.226 5.682 ( 0.000 -1.706 0.000) 1.706 5.682 ( 0.000 1.706 0.000) 1.706 5.950 ( 0.000 -1.192 0.000) 1.192 5.950 ( 0.000 1.192 0.000) 1.192 5.973 ( 0.000 -0.307 0.000) 0.307 5.973 ( 0.000 0.307 0.000) 0.307 8.212 ( 0.000 -1.889 0.000) 1.889 8.212 ( 0.000 1.889 0.000) 1.889 8.213 ( 0.000 -2.812 0.000) 2.812 8.213 ( 0.000 2.812 0.000) 2.812 11.040 ( 0.000 -13.834 0.000) 13.834 11.040 ( 0.000 13.834 0.000) 13.834 11.067 ( 0.000 -14.704 0.000) 14.704 11.067 ( 0.000 14.704 0.000) 14.704 13.247 ( 0.000 -4.520 0.000) 4.520 13.247 ( 0.000 4.520 0.000) 4.520 13.290 ( 0.000 -3.059 0.000) 3.059 13.290 ( 0.000 3.060 0.000) 3.060 15.781 ( 0.000 -17.305 0.000) 17.305 15.781 ( 0.000 17.305 0.000) 17.305 15.949 ( 0.000 -8.127 0.000) 8.127 15.949 ( 0.000 8.127 0.000) 8.127 17.142 ( 0.000 -18.782 0.000) 18.782 17.142 ( 0.000 18.782 0.000) 18.782 17.145 ( 0.000 -16.979 0.000) 16.979 17.145 ( 0.000 16.979 0.000) 16.979 18.948 ( 0.000 -1.707 0.000) 1.707 18.948 ( 0.000 1.707 0.000) 1.707 19.003 ( 0.000 -0.869 0.000) 0.869 19.003 ( 0.000 0.869 0.000) 0.869 ======================= Grid point 32 (20/63) ======================= q-point: ( 0.25 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.636 ( 1.244 -1.338 0.000) 1.827 1.636 ( 1.244 1.338 0.000) 1.827 1.657 ( 0.612 -1.978 0.000) 2.070 1.657 ( 0.612 1.978 0.000) 2.070 1.760 ( 1.067 -1.137 0.000) 1.559 1.760 ( 1.067 1.137 0.000) 1.559 1.821 ( -1.141 -3.843 0.000) 4.009 1.821 ( -1.141 3.843 0.000) 4.009 2.024 ( 1.749 -7.700 0.000) 7.896 2.024 ( 1.749 7.700 0.000) 7.896 2.084 ( -1.161 -5.302 0.000) 5.427 2.084 ( -1.161 5.302 0.000) 5.427 2.249 ( 0.280 -1.106 0.000) 1.141 2.249 ( 0.280 1.106 0.000) 1.141 2.377 ( -5.405 -2.522 0.000) 5.964 2.377 ( -5.405 2.522 0.000) 5.964 2.689 ( 2.054 -4.480 0.000) 4.929 2.689 ( 2.054 4.480 0.000) 4.929 2.690 ( 1.088 -2.142 0.000) 2.402 2.690 ( 1.088 2.142 0.000) 2.402 3.002 ( 2.934 -4.404 0.000) 5.292 3.002 ( 2.934 4.404 0.000) 5.292 3.108 ( -2.154 -6.212 0.000) 6.574 3.108 ( -2.154 6.212 0.000) 6.574 3.116 ( 0.707 -10.082 0.000) 10.106 3.116 ( 0.707 10.082 0.000) 10.106 3.182 ( -0.815 -6.522 0.000) 6.573 3.182 ( -0.815 6.522 0.000) 6.573 3.369 ( 0.934 -4.099 0.000) 4.204 3.369 ( 0.934 4.099 0.000) 4.204 3.446 ( -2.040 -5.034 0.000) 5.431 3.446 ( -2.040 5.034 0.000) 5.432 3.518 ( -0.347 -1.656 0.000) 1.692 3.518 ( -0.347 1.656 0.000) 1.692 3.554 ( -1.187 -2.279 0.000) 2.570 3.554 ( -1.187 2.279 0.000) 2.570 3.834 ( 3.006 -4.721 0.000) 5.597 3.834 ( 3.006 4.721 0.000) 5.597 3.908 ( 0.256 -5.007 0.000) 5.014 3.908 ( 0.256 5.007 0.000) 5.014 4.320 ( -1.729 -4.175 0.000) 4.519 4.320 ( -1.729 4.175 0.000) 4.519 4.345 ( -3.369 -3.240 0.000) 4.674 4.345 ( -3.369 3.240 0.000) 4.674 4.521 ( 0.418 -0.764 0.000) 0.871 4.521 ( 0.418 0.764 0.000) 0.871 4.543 ( -0.778 -3.587 0.000) 3.671 4.543 ( -0.778 3.588 0.000) 3.671 5.026 ( 2.906 -1.441 0.000) 3.244 5.026 ( 2.906 1.441 0.000) 3.244 5.066 ( 0.937 -1.097 0.000) 1.443 5.066 ( 0.937 1.097 0.000) 1.443 5.609 ( 1.121 -2.332 0.000) 2.587 5.609 ( 1.121 2.332 0.000) 2.588 5.669 ( -1.315 -1.903 0.000) 2.313 5.669 ( -1.315 1.903 0.000) 2.313 5.954 ( 0.367 -1.094 0.000) 1.154 5.954 ( 0.367 1.094 0.000) 1.154 5.970 ( -0.307 -0.467 0.000) 0.559 5.970 ( -0.307 0.467 0.000) 0.559 8.212 ( -0.005 -2.033 0.000) 2.033 8.212 ( -0.005 2.033 0.000) 2.033 8.212 ( -0.024 -2.679 0.000) 2.679 8.212 ( -0.024 2.679 0.000) 2.679 11.045 ( 0.411 -13.978 0.000) 13.984 11.045 ( 0.411 13.978 0.000) 13.984 11.064 ( -0.379 -14.593 0.000) 14.598 11.064 ( -0.379 14.593 0.000) 14.598 13.253 ( 0.635 -4.338 0.000) 4.384 13.253 ( 0.635 4.338 0.000) 4.384 13.283 ( -0.611 -3.312 0.000) 3.368 13.283 ( -0.611 3.312 0.000) 3.368 15.806 ( 2.517 -16.025 0.000) 16.221 15.806 ( 2.517 16.025 0.000) 16.221 15.925 ( -2.403 -9.583 0.000) 9.880 15.925 ( -2.403 9.584 0.000) 9.880 17.141 ( -0.058 -18.479 0.000) 18.479 17.141 ( -0.058 18.479 0.000) 18.479 17.144 ( -0.150 -17.206 0.000) 17.207 17.144 ( -0.150 17.206 0.000) 17.207 18.956 ( 0.844 -1.542 0.000) 1.757 18.956 ( 0.844 1.542 0.000) 1.757 18.995 ( -0.788 -0.937 0.000) 1.224 18.995 ( -0.788 0.937 0.000) 1.224 ======================= Grid point 34 (21/63) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.658 ( -0.695 -1.725 0.000) 1.860 1.658 ( 0.695 -1.725 0.000) 1.860 1.658 ( -0.695 1.725 0.000) 1.860 1.658 ( 0.695 1.725 0.000) 1.860 1.790 ( -1.903 -3.099 0.000) 3.637 1.790 ( 1.903 -3.099 0.000) 3.637 1.790 ( -1.903 3.099 0.000) 3.637 1.790 ( 1.903 3.099 0.000) 3.637 2.057 ( -1.590 -7.663 0.000) 7.826 2.057 ( 1.590 -7.663 0.000) 7.826 2.057 ( -1.590 7.663 0.000) 7.826 2.057 ( 1.590 7.663 0.000) 7.826 2.284 ( -3.675 -0.614 0.000) 3.726 2.284 ( -3.675 0.614 0.000) 3.726 2.284 ( 3.675 -0.614 0.000) 3.726 2.284 ( 3.675 0.614 0.000) 3.726 2.707 ( -0.255 -2.426 0.000) 2.439 2.707 ( 0.255 -2.426 0.000) 2.439 2.707 ( -0.255 2.426 0.000) 2.439 2.707 ( 0.255 2.426 0.000) 2.439 3.061 ( -2.838 -6.263 0.000) 6.876 3.061 ( 2.838 -6.263 0.000) 6.876 3.061 ( -2.838 6.263 0.000) 6.876 3.061 ( 2.838 6.263 0.000) 6.876 3.145 ( -2.345 -7.252 0.000) 7.621 3.145 ( 2.345 -7.252 0.000) 7.621 3.145 ( -2.345 7.252 0.000) 7.621 3.145 ( 2.345 7.252 0.000) 7.621 3.402 ( -2.335 -5.231 0.000) 5.729 3.402 ( 2.335 -5.231 0.000) 5.729 3.402 ( -2.335 5.231 0.000) 5.729 3.402 ( 2.335 5.231 0.000) 5.729 3.527 ( -1.284 -2.776 0.000) 3.059 3.527 ( 1.284 -2.776 0.000) 3.059 3.527 ( -1.284 2.776 0.000) 3.059 3.527 ( 1.284 2.776 0.000) 3.059 3.891 ( -2.306 -6.693 0.000) 7.079 3.891 ( 2.306 -6.693 0.000) 7.079 3.891 ( -2.306 6.693 0.000) 7.079 3.891 ( 2.306 6.693 0.000) 7.079 4.302 ( -0.501 -5.097 0.000) 5.122 4.302 ( 0.501 -5.097 0.000) 5.122 4.302 ( -0.501 5.097 0.000) 5.122 4.302 ( 0.501 5.097 0.000) 5.122 4.531 ( -0.583 -1.639 0.000) 1.740 4.531 ( 0.583 -1.639 0.000) 1.740 4.531 ( -0.583 1.640 0.000) 1.740 4.531 ( 0.583 1.640 0.000) 1.740 5.068 ( -1.093 -1.582 0.000) 1.923 5.068 ( 1.093 -1.582 0.000) 1.923 5.068 ( -1.093 1.582 0.000) 1.923 5.068 ( 1.093 1.582 0.000) 1.923 5.638 ( -1.780 -2.251 0.000) 2.870 5.638 ( 1.780 -2.251 0.000) 2.870 5.638 ( -1.780 2.252 0.000) 2.870 5.638 ( 1.780 2.252 0.000) 2.870 5.962 ( -0.478 -0.808 0.000) 0.939 5.962 ( 0.478 -0.808 0.000) 0.939 5.962 ( -0.478 0.808 0.000) 0.939 5.962 ( 0.478 0.808 0.000) 0.939 8.212 ( -0.012 -2.361 0.000) 2.361 8.212 ( 0.012 -2.361 0.000) 2.361 8.212 ( -0.012 2.361 0.000) 2.361 8.212 ( 0.012 2.361 0.000) 2.361 11.054 ( -0.558 -14.302 0.000) 14.313 11.054 ( 0.558 -14.302 0.000) 14.313 11.054 ( -0.558 14.302 0.000) 14.313 11.054 ( 0.558 14.302 0.000) 14.313 13.269 ( -0.883 -3.859 0.000) 3.959 13.269 ( 0.883 -3.859 0.000) 3.959 13.269 ( -0.883 3.859 0.000) 3.959 13.269 ( 0.883 3.859 0.000) 3.959 15.867 ( -3.486 -12.879 0.000) 13.343 15.867 ( 3.486 -12.879 0.000) 13.343 15.867 ( -3.486 12.880 0.000) 13.343 15.867 ( 3.486 12.880 0.000) 13.343 17.141 ( -0.059 -17.804 0.000) 17.804 17.141 ( 0.059 -17.804 0.000) 17.804 17.141 ( -0.059 17.804 0.000) 17.804 17.141 ( 0.059 17.804 0.000) 17.804 18.976 ( -1.153 -1.194 0.000) 1.660 18.976 ( 1.153 -1.194 0.000) 1.660 18.976 ( -1.153 1.194 0.000) 1.660 18.976 ( 1.153 1.194 0.000) 1.660 ======================= Grid point 65 (22/63) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.372 ( 0.000 0.000 18.196) 18.196 0.383 ( 0.000 0.000 18.175) 18.175 0.617 ( 0.000 0.000 6.829) 6.829 0.732 ( 0.000 0.000 31.098) 31.098 1.030 ( 0.000 0.000 4.760) 4.760 1.061 ( 0.000 0.000 -7.496) 7.496 1.061 ( 0.000 0.000 -6.892) 6.892 1.099 ( 0.000 0.000 -10.554) 10.554 1.470 ( 0.000 0.000 2.320) 2.320 1.476 ( 0.000 0.000 1.360) 1.360 1.479 ( 0.000 0.000 -10.662) 10.662 1.729 ( 0.000 0.000 -1.857) 1.857 1.750 ( 0.000 0.000 4.182) 4.182 1.752 ( 0.000 0.000 -1.288) 1.288 1.808 ( 0.000 0.000 2.486) 2.486 1.809 ( 0.000 0.000 -1.864) 1.864 1.985 ( 0.000 0.000 9.689) 9.689 2.050 ( 0.000 0.000 -6.340) 6.340 2.077 ( 0.000 0.000 -10.220) 10.220 2.320 ( 0.000 0.000 -0.495) 0.495 2.326 ( 0.000 0.000 1.419) 1.419 2.360 ( 0.000 0.000 0.023) 0.023 2.369 ( 0.000 0.000 -0.607) 0.607 2.432 ( 0.000 0.000 -2.765) 2.765 2.556 ( 0.000 0.000 11.128) 11.128 2.581 ( 0.000 0.000 7.280) 7.280 2.795 ( 0.000 0.000 0.243) 0.243 2.805 ( 0.000 0.000 3.572) 3.572 2.809 ( 0.000 0.000 -0.286) 0.286 2.863 ( 0.000 0.000 0.132) 0.132 2.869 ( 0.000 0.000 -0.091) 0.091 2.876 ( 0.000 0.000 0.841) 0.841 3.114 ( 0.000 0.000 -4.375) 4.375 3.148 ( 0.000 0.000 -8.293) 8.293 3.340 ( 0.000 0.000 -0.065) 0.065 3.355 ( 0.000 0.000 -0.670) 0.670 3.748 ( 0.000 0.000 -0.133) 0.133 3.753 ( 0.000 0.000 -0.298) 0.298 3.772 ( 0.000 0.000 -0.324) 0.324 3.847 ( 0.000 0.000 0.970) 0.970 3.861 ( 0.000 0.000 0.552) 0.552 3.911 ( 0.000 0.000 4.155) 4.155 3.935 ( 0.000 0.000 -0.197) 0.197 3.939 ( 0.000 0.000 -0.136) 0.136 3.956 ( 0.000 0.000 -0.651) 0.651 4.039 ( 0.000 0.000 -6.342) 6.342 4.087 ( 0.000 0.000 0.466) 0.466 4.219 ( 0.000 0.000 -7.226) 7.226 4.653 ( 0.000 0.000 -2.591) 2.591 4.683 ( 0.000 0.000 -2.506) 2.506 4.950 ( 0.000 0.000 5.700) 5.700 5.070 ( 0.000 0.000 2.204) 2.204 5.151 ( 0.000 0.000 0.459) 0.459 5.186 ( 0.000 0.000 2.454) 2.454 5.205 ( 0.000 0.000 -3.066) 3.066 5.430 ( 0.000 0.000 -4.451) 4.451 5.685 ( 0.000 0.000 4.870) 4.870 5.713 ( 0.000 0.000 2.865) 2.865 5.731 ( 0.000 0.000 1.624) 1.624 5.834 ( 0.000 0.000 -1.219) 1.219 8.853 ( 0.000 0.000 2.011) 2.011 9.041 ( 0.000 0.000 -6.894) 6.894 9.386 ( 0.000 0.000 5.732) 5.732 9.542 ( 0.000 0.000 -2.065) 2.065 11.522 ( 0.000 0.000 0.306) 0.306 11.537 ( 0.000 0.000 -0.312) 0.312 11.809 ( 0.000 0.000 0.305) 0.305 11.840 ( 0.000 0.000 -1.039) 1.039 12.436 ( 0.000 0.000 0.912) 0.912 12.482 ( 0.000 0.000 -0.859) 0.859 12.906 ( 0.000 0.000 0.217) 0.217 12.918 ( 0.000 0.000 -0.262) 0.262 14.348 ( 0.000 0.000 0.076) 0.076 14.351 ( 0.000 0.000 -0.072) 0.072 14.542 ( 0.000 0.000 3.881) 3.881 14.820 ( 0.000 0.000 -7.335) 7.335 16.894 ( 0.000 0.000 17.769) 17.769 17.785 ( 0.000 0.000 -21.046) 21.046 18.570 ( 0.000 0.000 4.446) 4.446 18.618 ( 0.000 0.000 7.222) 7.222 19.466 ( 0.000 0.000 0.256) 0.256 19.530 ( 0.000 0.000 -4.418) 4.418 19.956 ( 0.000 0.000 6.162) 6.162 20.152 ( 0.000 0.000 -2.680) 2.680 ======================= Grid point 66 (23/63) ======================= q-point: ( 0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.426 ( 4.092 0.000 15.260) 15.800 0.546 ( 12.945 0.000 12.687) 18.125 0.589 ( -2.863 0.000 7.697) 8.212 0.868 ( 12.141 0.000 17.590) 21.374 0.941 ( -6.242 0.000 3.156) 6.994 1.069 ( 0.771 0.000 -7.043) 7.085 1.097 ( -0.253 0.000 -9.694) 9.697 1.158 ( 8.749 0.000 0.560) 8.767 1.372 ( -9.970 0.000 -9.028) 13.451 1.470 ( 0.032 0.000 2.036) 2.036 1.475 ( -0.105 0.000 1.414) 1.418 1.653 ( -5.400 0.000 3.653) 6.519 1.706 ( -3.296 0.000 -0.541) 3.340 1.729 ( -6.039 0.000 3.463) 6.962 1.787 ( -2.080 0.000 1.451) 2.537 1.828 ( -4.170 0.000 -0.149) 4.172 1.918 ( 5.498 0.000 7.990) 9.699 2.095 ( 0.888 0.000 -4.930) 5.009 2.119 ( 3.212 0.000 -8.971) 9.529 2.264 ( -3.554 0.000 5.215) 6.311 2.331 ( 0.517 0.000 1.217) 1.322 2.355 ( -0.494 0.000 0.229) 0.545 2.381 ( 1.157 0.000 -0.939) 1.490 2.404 ( -0.987 0.000 -1.694) 1.960 2.564 ( 1.743 0.000 8.012) 8.199 2.620 ( 1.150 0.000 5.784) 5.898 2.789 ( -0.461 0.000 0.158) 0.487 2.797 ( -0.884 0.000 -0.157) 0.897 2.806 ( 0.271 0.000 2.963) 2.975 2.857 ( -1.654 0.000 1.171) 2.027 2.872 ( 0.607 0.000 0.048) 0.609 2.874 ( 0.418 0.000 -0.051) 0.421 3.077 ( 2.190 0.000 -3.119) 3.812 3.219 ( 0.378 0.000 -9.408) 9.416 3.342 ( 0.229 0.000 -0.155) 0.277 3.353 ( -0.217 0.000 -0.582) 0.622 3.744 ( -1.766 0.000 2.259) 2.867 3.749 ( 0.064 0.000 -0.157) 0.169 3.752 ( -0.065 0.000 -0.273) 0.280 3.850 ( 0.280 0.000 0.932) 0.973 3.852 ( -4.952 0.000 2.471) 5.534 3.860 ( -0.135 0.000 0.640) 0.655 3.923 ( -1.048 0.000 -4.919) 5.030 3.941 ( 0.209 0.000 -0.240) 0.318 3.953 ( -0.290 0.000 -0.600) 0.667 3.964 ( -1.733 0.000 0.990) 1.996 4.078 ( -1.397 0.000 -1.351) 1.944 4.158 ( -5.159 0.000 -6.320) 8.159 4.643 ( -0.901 0.000 -1.358) 1.630 4.673 ( -0.327 0.000 -3.650) 3.665 4.976 ( 1.706 0.000 5.068) 5.347 5.044 ( -1.753 0.000 4.928) 5.231 5.230 ( 6.336 0.000 -2.900) 6.968 5.291 ( 6.628 0.000 -1.470) 6.789 5.392 ( 12.533 0.000 -2.363) 12.753 5.482 ( 3.553 0.000 -8.165) 8.905 5.655 ( -3.326 0.000 4.837) 5.870 5.707 ( -2.787 0.000 0.999) 2.960 5.720 ( 0.863 0.000 2.682) 2.818 5.805 ( -2.629 0.000 -1.127) 2.861 8.814 ( -0.586 0.000 0.829) 1.015 8.977 ( -5.991 0.000 -6.663) 8.960 9.450 ( 5.038 0.000 4.345) 6.653 9.561 ( 0.309 0.000 -0.449) 0.545 11.524 ( 0.224 0.000 0.221) 0.315 11.535 ( -0.238 0.000 -0.216) 0.322 11.813 ( 0.461 0.000 0.188) 0.498 11.837 ( -0.405 0.000 -0.783) 0.882 12.443 ( 0.658 0.000 0.663) 0.934 12.475 ( -0.667 0.000 -0.587) 0.889 12.908 ( 0.191 0.000 0.129) 0.230 12.917 ( -0.167 0.000 -0.207) 0.266 14.348 ( 0.055 0.000 0.054) 0.078 14.351 ( -0.055 0.000 -0.050) 0.075 14.643 ( 7.552 0.000 -6.788) 10.154 14.808 ( -1.445 0.000 -8.621) 8.741 16.889 ( 0.321 0.000 20.241) 20.243 17.401 ( -35.263 0.000 21.879) 41.499 18.159 ( -4.840 0.000 9.320) 10.502 18.461 ( -11.035 0.000 0.105) 11.035 19.520 ( 6.092 0.000 4.024) 7.301 19.695 ( 1.193 0.000 4.490) 4.646 20.011 ( 4.546 0.000 -5.061) 6.803 20.134 ( -1.825 0.000 -3.394) 3.853 ======================= Grid point 67 (24/63) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.515 ( -4.717 0.000 10.596) 11.598 0.515 ( 4.717 0.000 10.596) 11.598 0.767 ( -10.216 0.000 8.884) 13.538 0.767 ( 10.216 0.000 8.884) 13.538 1.086 ( -0.892 0.000 -8.141) 8.190 1.086 ( 0.892 0.000 -8.141) 8.190 1.141 ( -13.183 0.000 -5.202) 14.172 1.141 ( 13.183 0.000 -5.202) 14.172 1.416 ( -16.524 0.000 10.885) 19.787 1.416 ( 16.524 0.000 10.885) 19.787 1.472 ( -0.197 0.000 1.604) 1.616 1.472 ( 0.197 0.000 1.604) 1.616 1.661 ( -0.247 0.000 1.642) 1.660 1.661 ( 0.247 0.000 1.642) 1.660 1.783 ( -1.297 0.000 0.716) 1.481 1.783 ( 1.297 0.000 0.716) 1.481 2.054 ( -5.607 0.000 0.806) 5.665 2.054 ( 5.607 0.000 0.806) 5.665 2.183 ( -4.042 0.000 -3.293) 5.214 2.183 ( 4.042 0.000 -3.293) 5.214 2.343 ( -0.717 0.000 0.725) 1.020 2.343 ( 0.717 0.000 0.725) 1.020 2.402 ( -0.652 0.000 -1.499) 1.635 2.402 ( 0.652 0.000 -1.499) 1.635 2.607 ( -2.096 0.000 5.510) 5.895 2.607 ( 2.096 0.000 5.510) 5.895 2.785 ( -0.216 0.000 0.008) 0.216 2.785 ( 0.216 0.000 0.008) 0.216 2.823 ( -1.576 0.000 2.005) 2.551 2.823 ( 1.576 0.000 2.005) 2.551 2.879 ( -0.053 0.000 -0.009) 0.054 2.879 ( 0.053 0.000 -0.009) 0.054 3.162 ( -5.186 0.000 -5.677) 7.690 3.162 ( 5.186 0.000 -5.677) 7.690 3.347 ( -0.315 0.000 -0.370) 0.486 3.347 ( 0.315 0.000 -0.370) 0.486 3.751 ( -0.091 0.000 -0.214) 0.232 3.751 ( 0.091 0.000 -0.214) 0.232 3.759 ( -3.624 0.000 2.203) 4.241 3.759 ( 3.624 0.000 2.203) 4.241 3.856 ( -0.308 0.000 0.812) 0.868 3.856 ( 0.308 0.000 0.812) 0.868 3.935 ( -1.646 0.000 -3.129) 3.535 3.935 ( 1.646 0.000 -3.129) 3.535 3.947 ( -0.367 0.000 -0.448) 0.579 3.947 ( 0.367 0.000 -0.448) 0.579 4.080 ( -2.232 0.000 -3.333) 4.011 4.080 ( 2.232 0.000 -3.333) 4.011 4.651 ( -1.355 0.000 -2.816) 3.125 4.651 ( 1.355 0.000 -2.816) 3.125 5.012 ( -1.861 0.000 6.192) 6.465 5.012 ( 1.861 0.000 6.192) 6.465 5.336 ( -3.045 0.000 -5.813) 6.563 5.336 ( 3.045 0.000 -5.813) 6.563 5.550 ( -2.933 0.000 0.310) 2.949 5.550 ( 2.933 0.000 0.310) 2.949 5.605 ( -5.804 0.000 1.866) 6.097 5.605 ( 5.804 0.000 1.866) 6.097 5.755 ( -2.413 0.000 0.354) 2.439 5.755 ( 2.413 0.000 0.354) 2.439 8.863 ( -5.074 0.000 -4.141) 6.549 8.863 ( 5.074 0.000 -4.141) 6.549 9.533 ( -3.153 0.000 2.588) 4.079 9.533 ( 3.153 0.000 2.588) 4.079 11.529 ( -0.327 0.000 0.007) 0.327 11.529 ( 0.327 0.000 0.007) 0.327 11.825 ( -0.748 0.000 -0.221) 0.780 11.825 ( 0.748 0.000 -0.221) 0.780 12.459 ( -0.936 0.000 0.050) 0.937 12.459 ( 0.936 0.000 0.050) 0.937 12.913 ( -0.252 0.000 -0.056) 0.258 12.913 ( 0.252 0.000 -0.056) 0.258 14.350 ( -0.078 0.000 0.002) 0.078 14.350 ( 0.078 0.000 0.002) 0.078 14.757 ( -4.163 0.000 -10.750) 11.528 14.757 ( 4.163 0.000 -10.750) 11.528 16.970 ( -10.662 0.000 27.261) 29.272 16.970 ( 10.662 0.000 27.261) 29.272 18.249 ( -9.770 0.000 -2.912) 10.195 18.249 ( 9.770 0.000 -2.912) 10.195 19.637 ( -5.458 0.000 8.136) 9.797 19.637 ( 5.458 0.000 8.136) 9.797 20.086 ( -3.229 0.000 -5.223) 6.141 20.086 ( 3.229 0.000 -5.223) 6.141 ======================= Grid point 70 (25/63) ======================= q-point: ( 0.00 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.431 ( 0.000 8.770 13.418) 16.030 0.644 ( 0.000 16.159 11.938) 20.091 0.870 ( 0.000 19.239 5.054) 19.892 1.006 ( 0.000 22.417 17.736) 28.585 1.021 ( 0.000 4.524 1.529) 4.776 1.089 ( 0.000 6.054 -8.458) 10.402 1.247 ( 0.000 10.673 -8.033) 13.358 1.332 ( 0.000 14.786 -7.435) 16.550 1.483 ( 0.000 7.577 -6.265) 9.831 1.619 ( 0.000 1.936 4.446) 4.849 1.627 ( 0.000 12.574 3.448) 13.038 1.713 ( 0.000 -0.792 -1.228) 1.461 1.714 ( 0.000 0.528 3.701) 3.738 1.752 ( 0.000 0.076 0.078) 0.109 1.795 ( 0.000 5.545 -0.743) 5.595 1.830 ( 0.000 2.268 1.877) 2.944 1.994 ( 0.000 1.381 8.974) 9.080 2.047 ( 0.000 -0.040 -8.986) 8.986 2.061 ( 0.000 1.495 -6.717) 6.882 2.156 ( 0.000 -6.526 3.883) 7.594 2.366 ( 0.000 2.272 -0.150) 2.277 2.424 ( 0.000 1.468 1.362) 2.003 2.443 ( 0.000 2.519 1.495) 2.930 2.452 ( 0.000 7.241 -1.119) 7.327 2.646 ( 0.000 6.358 6.723) 9.254 2.685 ( 0.000 12.758 6.480) 14.310 2.771 ( 0.000 -1.474 2.170) 2.623 2.815 ( 0.000 1.818 -1.753) 2.525 2.865 ( 0.000 6.798 0.632) 6.827 2.881 ( 0.000 0.549 0.942) 1.090 2.940 ( 0.000 6.610 0.804) 6.658 3.001 ( 0.000 7.916 -3.082) 8.495 3.105 ( 0.000 1.179 -2.602) 2.857 3.152 ( 0.000 3.858 -3.960) 5.529 3.484 ( 0.000 11.974 -0.875) 12.006 3.486 ( 0.000 10.502 -1.238) 10.575 3.676 ( 0.000 -2.214 3.851) 4.442 3.781 ( 0.000 -2.154 -0.209) 2.164 3.867 ( 0.000 -2.923 1.093) 3.121 3.902 ( 0.000 -0.514 -5.081) 5.107 3.910 ( 0.000 0.504 -5.773) 5.795 3.951 ( 0.000 7.530 0.846) 7.577 3.992 ( 0.000 9.959 0.220) 9.962 4.016 ( 0.000 7.102 1.770) 7.320 4.060 ( 0.000 10.114 -0.427) 10.123 4.125 ( 0.000 9.824 -2.899) 10.243 4.186 ( 0.000 -2.438 -6.478) 6.921 4.209 ( 0.000 10.729 -5.308) 11.970 4.647 ( 0.000 -0.309 -3.089) 3.105 4.654 ( 0.000 -1.395 -0.647) 1.538 4.946 ( 0.000 -0.155 5.814) 5.816 5.074 ( 0.000 0.592 1.596) 1.703 5.111 ( 0.000 -4.106 0.713) 4.168 5.159 ( 0.000 -2.459 4.739) 5.339 5.176 ( 0.000 -2.459 -4.576) 5.195 5.418 ( 0.000 -0.782 -4.908) 4.970 5.672 ( 0.000 -2.319 4.536) 5.094 5.698 ( 0.000 -1.533 1.816) 2.377 5.702 ( 0.000 -0.923 2.129) 2.320 5.797 ( 0.000 -2.904 -0.580) 2.961 8.759 ( 0.000 -8.358 0.866) 8.403 8.773 ( 0.000 -14.645 3.643) 15.091 9.218 ( 0.000 -9.602 2.180) 9.846 9.347 ( 0.000 -15.182 -1.973) 15.309 11.500 ( 0.000 -9.872 2.224) 10.119 11.607 ( 0.000 -14.429 -1.598) 14.517 12.294 ( 0.000 43.865 -0.993) 43.876 12.540 ( 0.000 18.568 -4.816) 19.182 12.608 ( 0.000 10.603 1.192) 10.670 12.858 ( 0.000 31.091 -13.515) 33.901 13.049 ( 0.000 11.289 0.210) 11.291 13.358 ( 0.000 55.145 -48.683) 73.559 13.887 ( 0.000 -28.084 1.620) 28.131 13.984 ( 0.000 -24.462 -3.237) 24.676 14.920 ( 0.000 20.628 2.810) 20.819 15.118 ( 0.000 19.797 -5.247) 20.481 16.901 ( 0.000 0.461 15.855) 15.861 17.539 ( 0.000 -22.627 2.592) 22.775 18.281 ( 0.000 -16.246 23.940) 28.932 18.514 ( 0.000 -5.279 2.706) 5.932 19.416 ( 0.000 -4.597 -0.041) 4.597 19.440 ( 0.000 -7.566 -1.366) 7.688 19.680 ( 0.000 -12.338 12.386) 17.483 20.010 ( 0.000 -12.558 -3.686) 13.087 ======================= Grid point 71 (26/63) ======================= q-point: ( 0.25 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.568 ( 10.937 6.955 8.708) 15.615 0.688 ( 4.295 14.718 9.558) 18.067 0.838 ( -2.908 18.531 4.665) 19.329 0.950 ( -4.951 5.664 0.782) 7.564 1.071 ( 3.465 18.573 3.798) 19.271 1.173 ( 7.825 3.502 6.450) 10.728 1.228 ( -0.946 7.718 -9.989) 12.659 1.324 ( 0.096 16.367 -5.125) 17.151 1.430 ( -5.430 9.151 -5.964) 12.198 1.578 ( -3.407 3.529 4.864) 6.908 1.589 ( -1.955 6.336 5.538) 8.639 1.651 ( -3.456 5.109 4.074) 7.392 1.719 ( 0.024 1.520 -1.222) 1.951 1.762 ( -1.562 6.153 -0.862) 6.406 1.800 ( -1.796 2.101 -0.060) 2.765 1.818 ( -3.538 0.832 -0.728) 3.707 1.946 ( 1.978 4.039 9.364) 10.388 2.076 ( 0.967 -1.673 -4.024) 4.464 2.092 ( 2.799 -0.365 -6.411) 7.005 2.176 ( 0.349 -4.261 2.149) 4.785 2.363 ( -0.173 1.735 -0.492) 1.812 2.399 ( -1.939 2.527 -0.777) 3.279 2.438 ( 1.035 4.215 1.646) 4.641 2.475 ( 1.172 4.966 -0.817) 5.167 2.650 ( 0.435 7.563 5.761) 9.517 2.684 ( -0.597 8.721 6.005) 10.606 2.780 ( 0.757 -0.225 1.330) 1.547 2.811 ( -0.330 1.704 -1.636) 2.385 2.844 ( -1.272 2.233 0.239) 2.581 2.870 ( -1.774 4.263 0.092) 4.618 2.959 ( 1.772 8.001 1.264) 8.292 2.994 ( -0.281 8.475 -0.169) 8.482 3.106 ( 3.153 3.484 -2.666) 5.402 3.214 ( 1.744 2.092 -5.401) 6.049 3.490 ( 0.719 11.626 -1.038) 11.694 3.493 ( 0.715 11.789 -0.976) 11.851 3.673 ( 0.183 -2.150 2.851) 3.576 3.785 ( -2.092 -2.705 0.310) 3.433 3.828 ( -1.086 -2.296 2.150) 3.328 3.858 ( -1.549 -3.278 -5.366) 6.476 3.936 ( -1.463 8.212 -0.239) 8.345 3.959 ( -2.756 6.461 -1.510) 7.185 3.973 ( 3.208 2.265 -4.172) 5.729 4.009 ( -0.200 12.656 0.991) 12.696 4.063 ( -1.078 11.257 -1.237) 11.376 4.101 ( -2.034 12.545 -0.417) 12.716 4.125 ( -4.310 3.068 -2.241) 5.745 4.142 ( -3.408 4.555 -4.254) 7.103 4.630 ( -0.491 -0.685 -1.475) 1.698 4.663 ( -0.370 -0.639 -4.078) 4.144 4.959 ( 1.492 -1.216 5.516) 5.842 5.028 ( -2.356 -1.682 5.048) 5.819 5.199 ( 5.708 -2.723 -2.642) 6.855 5.243 ( 6.041 -4.333 -1.578) 7.599 5.316 ( 11.180 -6.614 -0.260) 12.992 5.440 ( 2.287 -1.423 -5.119) 5.784 5.632 ( -3.997 -2.675 4.203) 6.387 5.674 ( -2.588 -1.746 1.459) 3.446 5.710 ( 0.564 -0.626 2.434) 2.575 5.767 ( -2.590 -2.509 -0.064) 3.606 8.719 ( -0.441 -8.458 0.584) 8.490 8.798 ( -1.041 -12.656 -1.684) 12.809 9.244 ( 3.021 -12.028 3.615) 12.918 9.348 ( -0.588 -15.587 -0.108) 15.599 11.518 ( 1.724 -10.246 1.611) 10.514 11.594 ( -1.368 -13.639 -1.200) 13.759 12.321 ( 3.122 46.697 -1.612) 46.829 12.533 ( -1.787 26.011 -6.565) 26.886 12.598 ( -0.521 11.061 0.866) 11.107 12.758 ( -9.972 40.703 -13.378) 43.991 13.054 ( 0.643 12.049 0.363) 12.072 13.179 ( -9.935 32.962 -13.407) 36.946 13.931 ( 2.514 -26.804 -3.259) 27.118 13.980 ( -0.444 -25.060 -3.346) 25.286 14.980 ( 4.778 19.759 -3.613) 20.647 15.105 ( -1.438 19.551 -5.978) 20.495 16.896 ( 0.178 0.521 18.034) 18.042 17.251 ( -22.552 -11.707 25.202) 35.788 18.134 ( -1.816 -2.200 6.486) 7.085 18.413 ( -9.713 -4.449 -0.730) 10.708 19.454 ( 5.366 -5.997 3.546) 8.794 19.633 ( -0.975 -6.134 6.486) 8.980 19.734 ( 12.710 -18.595 -1.880) 22.603 19.988 ( -2.371 -12.780 -4.132) 13.639 ======================= Grid point 72 (27/63) ======================= q-point: (-0.50 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.729 ( -4.681 12.495 7.552) 15.332 0.729 ( 4.681 12.495 7.552) 15.332 0.836 ( -6.192 10.160 2.491) 12.156 0.836 ( 6.192 10.160 2.491) 12.156 1.143 ( -4.494 7.087 -6.323) 10.508 1.143 ( 4.494 7.087 -6.323) 10.508 1.330 ( -3.821 11.368 -3.104) 12.388 1.330 ( 3.821 11.368 -3.104) 12.388 1.445 ( -12.033 5.816 8.059) 15.606 1.445 ( 12.033 5.816 8.059) 15.606 1.582 ( -1.401 8.106 4.705) 9.477 1.582 ( 1.401 8.106 4.705) 9.477 1.717 ( -0.844 6.764 -0.392) 6.827 1.717 ( 0.844 6.764 -0.392) 6.827 1.779 ( -1.315 0.663 -0.150) 1.480 1.779 ( 1.315 0.663 -0.150) 1.480 2.041 ( -4.608 0.330 2.946) 5.479 2.041 ( 4.608 0.330 2.946) 5.479 2.146 ( -2.577 -2.208 -3.812) 5.104 2.146 ( 2.577 -2.208 -3.812) 5.104 2.370 ( -1.020 2.226 -0.508) 2.501 2.370 ( 1.020 2.226 -0.508) 2.501 2.473 ( -1.606 4.069 -0.934) 4.473 2.473 ( 1.606 4.069 -0.934) 4.473 2.664 ( -1.126 7.279 5.613) 9.261 2.664 ( 1.126 7.279 5.613) 9.261 2.798 ( -1.106 0.789 -0.241) 1.380 2.798 ( 1.106 0.789 -0.241) 1.380 2.838 ( -0.909 2.959 -0.315) 3.111 2.838 ( 0.909 2.959 -0.315) 3.111 2.988 ( -0.876 9.183 1.405) 9.331 2.988 ( 0.876 9.183 1.405) 9.331 3.186 ( -3.931 3.234 -4.263) 6.640 3.186 ( 3.931 3.234 -4.263) 6.640 3.502 ( -0.148 12.545 -1.045) 12.589 3.502 ( 0.148 12.545 -1.045) 12.589 3.706 ( -3.626 -2.809 1.790) 4.924 3.706 ( 3.626 -2.809 1.790) 4.924 3.844 ( -0.640 -4.766 -1.260) 4.971 3.844 ( 0.640 -4.766 -1.260) 4.971 3.915 ( -0.920 8.812 -0.968) 8.913 3.915 ( 0.920 8.812 -0.968) 8.913 4.015 ( -0.613 14.742 -0.456) 14.762 4.015 ( 0.613 14.742 -0.456) 14.762 4.049 ( -3.224 1.124 -4.515) 5.661 4.049 ( 3.224 1.124 -4.515) 5.661 4.104 ( -1.216 8.873 0.023) 8.956 4.104 ( 1.216 8.873 0.023) 8.956 4.641 ( -1.361 -0.577 -3.256) 3.576 4.641 ( 1.361 -0.577 -3.256) 3.576 4.992 ( -1.792 -1.739 6.137) 6.625 4.992 ( 1.792 -1.739 6.137) 6.625 5.286 ( -2.389 -5.003 -4.524) 7.156 5.286 ( 2.389 -5.003 -4.524) 7.156 5.476 ( -4.143 -6.004 -0.279) 7.300 5.476 ( 4.143 -6.004 -0.279) 7.300 5.589 ( -4.250 -0.943 1.632) 4.650 5.589 ( 4.250 -0.943 1.632) 4.650 5.728 ( -1.357 -1.300 1.610) 2.474 5.728 ( 1.357 -1.300 1.610) 2.474 8.749 ( -2.982 -9.616 -2.562) 10.389 8.749 ( 2.982 -9.616 -2.562) 10.389 9.311 ( -3.192 -15.091 2.831) 15.682 9.311 ( 3.192 -15.091 2.831) 15.682 11.558 ( -2.284 -11.696 0.104) 11.917 11.558 ( 2.284 -11.696 0.104) 11.917 12.424 ( -7.635 50.186 -5.598) 51.071 12.424 ( 7.635 50.186 -5.598) 51.071 12.620 ( -3.255 17.787 -1.638) 18.157 12.620 ( 3.255 17.787 -1.639) 18.157 13.079 ( -2.322 15.607 -0.273) 15.782 13.079 ( 2.322 15.607 -0.273) 15.782 13.965 ( -1.229 -26.301 -3.427) 26.552 13.965 ( 1.229 -26.301 -3.427) 26.552 15.061 ( -3.357 19.213 -6.877) 20.681 15.061 ( 3.357 19.213 -6.877) 20.681 16.956 ( -7.860 -1.216 24.309) 25.577 16.956 ( 7.860 -1.216 24.309) 25.577 18.222 ( -8.857 -2.588 -2.773) 9.635 18.222 ( 8.857 -2.588 -2.773) 9.635 19.561 ( -5.175 -7.137 7.768) 11.750 19.561 ( 5.175 -7.137 7.768) 11.750 19.913 ( -6.012 -14.219 -5.182) 16.284 19.913 ( 6.012 -14.219 -5.182) 16.284 ======================= Grid point 75 (28/63) ======================= q-point: ( 0.00 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.739 ( 0.000 19.369 7.847) 20.898 0.979 ( 0.000 15.547 13.007) 20.270 1.203 ( 0.000 12.625 0.507) 12.635 1.214 ( 0.000 11.324 -10.368) 15.354 1.253 ( 0.000 15.674 6.287) 16.889 1.366 ( 0.000 4.733 -3.671) 5.990 1.531 ( 0.000 12.189 3.851) 12.783 1.569 ( 0.000 6.879 -5.032) 8.523 1.613 ( 0.000 10.640 -1.432) 10.736 1.697 ( 0.000 1.553 -2.729) 3.140 1.743 ( 0.000 0.117 4.117) 4.119 1.752 ( 0.000 4.540 3.777) 5.906 1.819 ( 0.000 15.873 -2.066) 16.007 1.864 ( 0.000 4.410 0.249) 4.417 1.940 ( 0.000 3.364 -2.610) 4.258 1.968 ( 0.000 10.858 -4.654) 11.813 2.023 ( 0.000 6.394 -0.021) 6.394 2.105 ( 0.000 1.347 -0.311) 1.382 2.173 ( 0.000 10.634 -1.738) 10.775 2.181 ( 0.000 10.834 2.258) 11.067 2.481 ( 0.000 8.675 4.510) 9.777 2.491 ( 0.000 3.143 4.041) 5.120 2.519 ( 0.000 7.946 5.876) 9.882 2.635 ( 0.000 12.207 -1.207) 12.267 2.689 ( 0.000 -1.484 0.480) 1.560 2.776 ( 0.000 0.814 -0.789) 1.134 2.814 ( 0.000 4.490 2.748) 5.264 2.898 ( 0.000 3.272 -1.596) 3.640 3.102 ( 0.000 8.443 1.200) 8.528 3.118 ( 0.000 15.928 0.365) 15.932 3.119 ( 0.000 19.226 0.437) 19.231 3.156 ( 0.000 8.125 -1.678) 8.297 3.200 ( 0.000 6.891 -0.630) 6.920 3.270 ( 0.000 7.474 -2.697) 7.945 3.562 ( 0.000 -1.731 0.013) 1.731 3.640 ( 0.000 -2.788 -1.062) 2.983 3.715 ( 0.000 -1.525 -4.129) 4.402 3.759 ( 0.000 -2.211 3.038) 3.758 3.821 ( 0.000 4.367 -1.725) 4.695 3.880 ( 0.000 2.490 -1.384) 2.849 3.911 ( 0.000 5.142 0.737) 5.194 4.094 ( 0.000 -2.081 -6.012) 6.362 4.118 ( 0.000 6.532 -0.954) 6.601 4.166 ( 0.000 5.878 -0.643) 5.913 4.286 ( 0.000 14.161 -0.035) 14.161 4.320 ( 0.000 11.702 0.318) 11.707 4.404 ( 0.000 14.946 -0.092) 14.946 4.415 ( 0.000 8.432 -2.544) 8.807 4.662 ( 0.000 2.467 -3.668) 4.421 4.681 ( 0.000 5.819 -2.539) 6.349 4.960 ( 0.000 1.650 5.336) 5.585 4.986 ( 0.000 -7.126 1.658) 7.316 5.058 ( 0.000 -3.538 -1.018) 3.682 5.117 ( 0.000 -1.933 -2.749) 3.361 5.142 ( 0.000 2.324 5.986) 6.421 5.413 ( 0.000 0.105 -5.729) 5.730 5.596 ( 0.000 -2.977 4.422) 5.331 5.688 ( 0.000 0.037 -0.139) 0.144 5.705 ( 0.000 1.659 2.121) 2.693 5.753 ( 0.000 -0.635 0.430) 0.767 8.514 ( 0.000 -11.104 1.455) 11.199 8.556 ( 0.000 -10.348 -0.722) 10.373 8.984 ( 0.000 -12.970 0.485) 12.979 9.021 ( 0.000 -15.768 -0.586) 15.779 11.231 ( 0.000 -14.400 1.006) 14.435 11.282 ( 0.000 -15.867 -0.985) 15.898 12.799 ( 0.000 3.863 3.379) 5.132 12.862 ( 0.000 12.705 0.066) 12.705 13.177 ( 0.000 22.867 0.364) 22.870 13.220 ( 0.000 10.415 -0.675) 10.437 13.288 ( 0.000 -16.602 -0.916) 16.627 13.321 ( 0.000 -28.582 -1.584) 28.626 13.450 ( 0.000 29.248 5.534) 29.767 14.456 ( 0.000 37.462 -51.643) 63.800 15.323 ( 0.000 18.662 3.396) 18.969 15.512 ( 0.000 17.777 -3.880) 18.196 16.900 ( 0.000 -0.890 11.489) 11.523 17.123 ( 0.000 -14.706 19.519) 24.439 18.090 ( 0.000 -5.931 8.824) 10.632 18.368 ( 0.000 -8.586 -0.788) 8.622 19.273 ( 0.000 -8.129 0.207) 8.132 19.296 ( 0.000 -6.558 -0.576) 6.583 19.476 ( 0.000 -9.094 5.359) 10.556 19.705 ( 0.000 -15.774 -3.618) 16.184 ======================= Grid point 76 (29/63) ======================= q-point: ( 0.25 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.813 ( 7.215 16.236 6.228) 18.827 1.010 ( 2.494 15.563 9.426) 18.365 1.147 ( -2.892 12.865 -3.625) 13.675 1.176 ( -5.792 12.966 1.890) 14.326 1.275 ( 0.917 8.914 1.689) 9.119 1.371 ( 0.726 7.948 -2.090) 8.250 1.458 ( -3.467 9.210 0.199) 9.843 1.581 ( -2.645 3.037 0.418) 4.049 1.606 ( 0.510 11.145 -3.587) 11.719 1.645 ( -3.378 7.029 0.681) 7.828 1.744 ( 1.917 3.435 2.342) 4.578 1.775 ( 1.891 7.615 0.201) 7.849 1.825 ( -0.500 9.388 -2.000) 9.612 1.856 ( -1.312 8.140 -0.216) 8.248 1.920 ( -1.143 5.565 -3.009) 6.428 1.979 ( -1.618 11.480 -2.170) 11.795 2.058 ( 3.274 1.546 -1.800) 4.044 2.105 ( 1.697 8.807 3.194) 9.521 2.159 ( -1.282 6.466 -1.609) 6.786 2.187 ( -0.202 9.052 1.047) 9.115 2.466 ( -0.930 7.466 4.199) 8.616 2.482 ( -1.106 4.253 2.088) 4.866 2.530 ( 1.668 8.292 6.029) 10.387 2.626 ( -1.303 10.892 -0.559) 10.983 2.707 ( 1.711 -0.441 0.317) 1.795 2.780 ( 0.400 1.963 -0.032) 2.003 2.821 ( 0.438 3.748 2.001) 4.271 2.854 ( -3.231 1.858 -1.229) 3.924 3.030 ( -2.740 12.418 0.796) 12.741 3.089 ( -3.786 12.884 -1.459) 13.508 3.183 ( 3.052 12.876 0.034) 13.233 3.203 ( 2.426 13.062 1.264) 13.346 3.219 ( 4.460 7.825 -1.538) 9.137 3.309 ( 1.660 6.749 -2.675) 7.448 3.570 ( 1.188 -2.053 0.177) 2.379 3.653 ( 0.992 -2.271 -2.600) 3.592 3.698 ( -1.893 -3.421 -1.481) 4.181 3.737 ( -2.413 -5.086 1.900) 5.941 3.817 ( -0.111 8.771 0.796) 8.808 3.836 ( -1.480 4.388 -1.066) 4.752 3.961 ( 2.147 3.006 -0.879) 3.797 4.028 ( -4.102 0.167 -3.896) 5.660 4.126 ( 0.936 7.370 -1.760) 7.635 4.185 ( -0.407 6.582 -3.014) 7.251 4.304 ( 1.133 11.802 0.067) 11.856 4.319 ( 1.125 13.594 -0.338) 13.645 4.357 ( -2.501 11.318 0.775) 11.617 4.422 ( -0.996 14.425 -1.795) 14.570 4.657 ( -0.159 3.981 -3.421) 5.252 4.680 ( -0.496 4.351 -4.188) 6.060 4.947 ( -0.272 0.416 4.731) 4.757 4.964 ( -1.199 -4.592 3.631) 5.975 5.116 ( 3.473 -5.957 0.202) 6.898 5.134 ( 1.276 -3.918 -1.375) 4.344 5.227 ( 7.707 -0.668 2.507) 8.132 5.420 ( 0.185 -1.229 -4.958) 5.111 5.575 ( -1.499 -1.106 3.785) 4.218 5.658 ( -2.933 0.361 -0.344) 2.975 5.714 ( 0.556 1.296 1.832) 2.312 5.740 ( -1.014 0.222 1.046) 1.474 8.514 ( 0.317 -10.459 0.257) 10.467 8.553 ( -0.679 -10.976 -1.216) 11.064 8.986 ( 0.544 -13.381 1.171) 13.443 9.021 ( -0.321 -15.640 0.352) 15.647 11.240 ( 0.938 -14.670 0.773) 14.720 11.277 ( -0.554 -15.708 -0.627) 15.731 12.801 ( 0.380 4.636 2.548) 5.304 12.847 ( -1.427 11.010 0.258) 11.105 13.183 ( 0.580 18.833 -0.153) 18.842 13.215 ( -0.866 11.607 -1.050) 11.687 13.270 ( 0.417 -18.861 0.778) 18.882 13.329 ( -0.785 -22.864 2.034) 22.967 13.565 ( 11.569 32.455 -1.501) 34.488 14.252 ( -18.775 40.599 -35.936) 57.377 15.367 ( 3.784 17.922 -1.303) 18.364 15.493 ( -1.979 17.593 -4.161) 18.186 16.897 ( 0.054 -0.745 12.946) 12.968 17.032 ( -7.381 -8.520 20.741) 23.606 18.074 ( 0.587 -3.724 2.969) 4.799 18.291 ( -7.173 -7.197 -2.298) 10.418 19.301 ( 3.486 -8.253 2.278) 9.244 19.391 ( 3.448 -12.629 3.112) 13.456 19.493 ( 4.113 -8.844 0.431) 9.763 19.684 ( -2.316 -15.442 -3.707) 16.049 ======================= Grid point 77 (30/63) ======================= q-point: (-0.50 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.975 ( -8.272 12.975 4.153) 15.938 0.975 ( 8.272 12.975 4.153) 15.938 1.104 ( -1.345 13.848 0.848) 13.939 1.104 ( 1.345 13.848 0.848) 13.939 1.316 ( -4.069 8.092 2.248) 9.332 1.316 ( 4.069 8.092 2.248) 9.332 1.495 ( -4.827 6.582 0.239) 8.166 1.495 ( 4.827 6.582 0.239) 8.166 1.618 ( -0.577 7.443 -2.454) 7.858 1.618 ( 0.577 7.443 -2.454) 7.858 1.787 ( -2.423 5.069 0.436) 5.635 1.787 ( 2.423 5.069 0.436) 5.635 1.823 ( -2.057 10.966 -0.124) 11.158 1.823 ( 2.057 10.966 -0.124) 11.158 1.925 ( -2.230 9.706 -2.694) 10.317 1.925 ( 2.230 9.706 -2.694) 10.317 2.119 ( -2.579 4.645 0.896) 5.388 2.119 ( 2.579 4.645 0.896) 5.388 2.160 ( -2.565 7.909 0.175) 8.316 2.160 ( 2.565 7.909 0.175) 8.316 2.462 ( -0.624 5.769 2.898) 6.486 2.462 ( 0.624 5.769 2.898) 6.486 2.581 ( -3.129 8.635 2.176) 9.439 2.581 ( 3.129 8.635 2.176) 9.439 2.754 ( -2.951 2.371 0.445) 3.812 2.754 ( 2.951 2.371 0.445) 3.812 2.826 ( -0.452 1.515 0.086) 1.583 2.826 ( 0.452 1.515 0.086) 1.583 3.023 ( -2.083 12.161 -0.357) 12.343 3.023 ( 2.083 12.161 -0.357) 12.343 3.224 ( -0.611 12.900 0.499) 12.924 3.224 ( 0.611 12.900 0.499) 12.924 3.297 ( -2.900 7.788 -2.137) 8.581 3.297 ( 2.900 7.788 -2.137) 8.581 3.619 ( -3.819 -2.353 -0.178) 4.489 3.619 ( 3.819 -2.353 -0.178) 4.489 3.695 ( -1.962 -4.682 -0.672) 5.121 3.695 ( 1.962 -4.682 -0.672) 5.121 3.822 ( -0.444 6.955 0.236) 6.973 3.822 ( 0.444 6.955 0.236) 6.973 3.981 ( -0.879 2.215 -1.778) 2.974 3.981 ( 0.879 2.215 -1.778) 2.974 4.156 ( -2.011 8.117 -3.208) 8.957 4.156 ( 2.011 8.117 -3.208) 8.957 4.317 ( -1.220 11.030 0.650) 11.116 4.317 ( 1.220 11.030 0.650) 11.116 4.379 ( -3.179 15.184 -1.076) 15.551 4.379 ( 3.179 15.184 -1.076) 15.551 4.664 ( -0.846 4.310 -4.208) 6.083 4.664 ( 0.846 4.310 -4.208) 6.083 4.951 ( -0.392 -1.981 4.699) 5.115 4.951 ( 0.392 -1.981 4.699) 5.115 5.150 ( -0.140 -6.629 -0.367) 6.640 5.150 ( 0.140 -6.629 -0.367) 6.640 5.370 ( -6.024 -3.532 -0.492) 7.000 5.370 ( 6.024 -3.532 -0.492) 7.000 5.590 ( -3.298 1.430 0.278) 3.605 5.590 ( 3.298 1.430 0.278) 3.605 5.725 ( -0.641 1.071 1.643) 2.064 5.725 ( 0.641 1.071 1.643) 2.064 8.531 ( -1.334 -10.650 -1.274) 10.809 8.531 ( 1.334 -10.650 -1.274) 10.809 9.005 ( -1.214 -14.710 1.523) 14.838 9.005 ( 1.214 -14.710 1.523) 14.838 11.261 ( -1.088 -15.245 0.136) 15.284 11.261 ( 1.088 -15.245 0.136) 15.284 12.818 ( -1.381 7.274 1.116) 7.488 12.818 ( 1.381 7.274 1.116) 7.488 13.196 ( -0.862 12.969 -1.005) 13.037 13.196 ( 0.862 12.969 -1.005) 13.037 13.299 ( -1.984 -18.711 2.643) 19.001 13.299 ( 1.984 -18.711 2.643) 19.001 13.865 ( -19.500 39.860 -14.151) 46.576 13.865 ( 19.500 39.860 -14.151) 46.576 15.440 ( -3.529 17.419 -4.276) 18.280 15.440 ( 3.529 17.419 -4.276) 18.280 16.923 ( -3.334 -2.041 17.145) 17.585 16.923 ( 3.334 -2.041 17.145) 17.585 18.148 ( -6.683 -4.645 -2.446) 8.498 18.148 ( 6.683 -4.645 -2.446) 8.498 19.371 ( -3.290 -10.294 5.068) 11.936 19.371 ( 3.290 -10.294 5.068) 11.936 19.611 ( -5.609 -13.967 -3.655) 15.489 19.611 ( 5.609 -13.967 -3.655) 15.489 ======================= Grid point 80 (31/63) ======================= q-point: ( 0.00 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.157 ( 0.000 20.116 4.571) 20.628 1.256 ( 0.000 11.951 8.969) 14.942 1.452 ( 0.000 8.064 -2.721) 8.510 1.462 ( 0.000 10.748 -0.141) 10.749 1.507 ( 0.000 9.631 6.327) 11.523 1.538 ( 0.000 8.265 0.763) 8.300 1.593 ( 0.000 8.822 -1.092) 8.890 1.635 ( 0.000 2.329 5.021) 5.535 1.714 ( 0.000 0.775 2.514) 2.631 1.809 ( 0.000 4.904 3.487) 6.017 1.851 ( 0.000 7.788 -5.789) 9.704 1.897 ( 0.000 -0.764 -3.760) 3.837 1.969 ( 0.000 7.073 -1.848) 7.310 2.009 ( 0.000 13.057 -7.974) 15.299 2.068 ( 0.000 5.838 -9.208) 10.903 2.107 ( 0.000 7.513 -5.724) 9.445 2.247 ( 0.000 11.908 -0.283) 11.912 2.273 ( 0.000 8.579 0.336) 8.586 2.368 ( 0.000 6.336 1.703) 6.561 2.412 ( 0.000 11.498 1.426) 11.586 2.572 ( 0.000 4.424 4.904) 6.605 2.653 ( 0.000 -0.070 2.558) 2.559 2.710 ( 0.000 9.527 7.552) 12.157 2.721 ( 0.000 13.381 5.538) 14.481 2.834 ( 0.000 5.815 1.337) 5.967 2.910 ( 0.000 6.153 0.412) 6.166 2.933 ( 0.000 13.233 -1.236) 13.291 3.047 ( 0.000 10.673 -3.189) 11.139 3.258 ( 0.000 5.890 1.155) 6.003 3.282 ( 0.000 5.855 -0.931) 5.929 3.348 ( 0.000 6.957 0.160) 6.959 3.378 ( 0.000 7.943 -2.247) 8.254 3.457 ( 0.000 8.503 0.115) 8.504 3.491 ( 0.000 9.666 -0.440) 9.676 3.566 ( 0.000 5.188 -1.790) 5.488 3.575 ( 0.000 -0.229 -0.620) 0.661 3.661 ( 0.000 -0.925 -4.087) 4.190 3.662 ( 0.000 -2.471 1.003) 2.667 3.766 ( 0.000 -4.101 -0.711) 4.162 3.889 ( 0.000 -6.537 1.234) 6.653 4.088 ( 0.000 8.682 1.905) 8.889 4.174 ( 0.000 3.987 -2.949) 4.959 4.198 ( 0.000 -1.882 -0.534) 1.956 4.221 ( 0.000 5.826 -2.755) 6.445 4.480 ( 0.000 4.672 1.565) 4.927 4.532 ( 0.000 2.989 0.459) 3.024 4.541 ( 0.000 9.388 -1.175) 9.461 4.626 ( 0.000 2.323 -2.225) 3.217 4.775 ( 0.000 8.066 -1.388) 8.184 4.868 ( 0.000 8.095 -4.720) 9.371 4.882 ( 0.000 1.414 1.655) 2.177 4.991 ( 0.000 -1.796 -2.475) 3.058 5.050 ( 0.000 7.204 4.737) 8.622 5.151 ( 0.000 7.463 0.708) 7.496 5.249 ( 0.000 7.728 4.094) 8.745 5.406 ( 0.000 -0.021 -1.471) 1.471 5.612 ( 0.000 4.520 2.339) 5.090 5.724 ( 0.000 3.605 -1.730) 3.998 5.763 ( 0.000 3.926 0.925) 4.033 5.776 ( 0.000 2.612 0.519) 2.663 8.320 ( 0.000 -7.605 0.490) 7.621 8.364 ( 0.000 -7.923 -1.362) 8.039 8.709 ( 0.000 -13.197 0.511) 13.207 8.717 ( 0.000 -13.704 0.360) 13.709 10.963 ( 0.000 -10.754 0.431) 10.762 10.995 ( 0.000 -11.478 -0.797) 11.505 12.492 ( 0.000 -27.905 2.085) 27.983 12.600 ( 0.000 -31.860 -2.146) 31.933 13.126 ( 0.000 2.203 2.225) 3.131 13.128 ( 0.000 6.684 1.441) 6.837 13.403 ( 0.000 5.029 0.138) 5.030 13.406 ( 0.000 4.897 0.047) 4.897 14.268 ( 0.000 36.764 4.819) 37.079 15.044 ( 0.000 21.782 -31.909) 38.634 15.682 ( 0.000 16.152 3.183) 16.462 15.828 ( 0.000 12.904 -1.642) 13.008 16.860 ( 0.000 -2.829 7.185) 7.722 16.918 ( 0.000 -6.593 12.596) 14.217 17.965 ( 0.000 -7.128 3.353) 7.877 18.168 ( 0.000 -11.110 -2.852) 11.470 19.121 ( 0.000 -6.457 0.709) 6.496 19.164 ( 0.000 -5.999 -0.843) 6.058 19.295 ( 0.000 -8.338 2.517) 8.710 19.401 ( 0.000 -13.388 -1.765) 13.504 ======================= Grid point 81 (32/63) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.177 ( 2.228 17.927 4.403) 18.593 1.281 ( 2.300 11.354 6.999) 13.535 1.391 ( -6.518 9.547 3.550) 12.093 1.427 ( -3.937 10.618 -1.721) 11.454 1.488 ( 0.461 8.796 2.893) 9.271 1.534 ( 0.372 8.177 2.171) 8.468 1.594 ( 0.038 8.808 -0.007) 8.808 1.632 ( -1.197 2.674 4.429) 5.310 1.707 ( -0.414 2.899 -0.979) 3.088 1.757 ( -2.936 5.359 -1.677) 6.336 1.880 ( 1.138 6.900 -0.665) 7.025 1.896 ( -0.111 1.109 -2.431) 2.675 1.987 ( 1.703 7.927 -2.494) 8.483 2.052 ( 2.320 12.589 -7.294) 14.733 2.065 ( 0.914 6.553 -5.960) 8.905 2.133 ( 1.980 5.805 -7.445) 9.647 2.228 ( -1.277 11.913 0.216) 11.984 2.267 ( -1.460 7.082 -0.992) 7.298 2.381 ( 1.214 9.067 1.522) 9.274 2.406 ( -0.458 10.636 1.225) 10.716 2.577 ( 0.832 5.824 5.819) 8.275 2.678 ( 1.250 4.307 4.757) 6.538 2.687 ( -1.919 8.951 4.774) 10.325 2.722 ( 0.933 8.804 6.421) 10.937 2.825 ( -0.508 5.339 -0.242) 5.369 2.897 ( -1.499 4.968 -0.322) 5.199 2.938 ( 0.297 13.226 -0.999) 13.267 2.991 ( -4.262 11.143 -2.374) 12.164 3.214 ( -2.094 6.197 1.913) 6.815 3.283 ( -3.491 6.317 -0.156) 7.219 3.348 ( 2.452 5.308 -0.597) 5.877 3.397 ( 1.086 6.368 -2.775) 7.030 3.486 ( 2.499 7.580 0.227) 7.984 3.530 ( 3.380 6.686 -0.533) 7.511 3.555 ( -0.839 6.473 -1.404) 6.677 3.586 ( 0.849 -0.580 -1.333) 1.683 3.636 ( -1.059 -0.491 -0.263) 1.196 3.666 ( -1.331 1.770 0.030) 2.215 3.776 ( 1.014 -4.663 -1.784) 5.094 3.848 ( -3.116 -5.194 0.148) 6.059 4.113 ( 1.499 6.558 1.281) 6.848 4.142 ( -0.768 4.386 0.649) 4.500 4.233 ( 2.101 4.006 -3.283) 5.589 4.263 ( 2.557 2.793 -3.458) 5.128 4.478 ( -0.052 4.816 1.346) 5.001 4.509 ( -1.728 3.884 0.585) 4.291 4.547 ( 0.663 7.477 -1.159) 7.595 4.612 ( -1.540 2.110 -2.496) 3.613 4.786 ( 1.110 7.725 -1.230) 7.901 4.843 ( -1.651 6.086 -1.966) 6.605 4.903 ( 1.495 3.089 -0.718) 3.506 4.968 ( -1.722 0.239 -1.196) 2.110 5.083 ( 2.527 5.862 3.962) 7.513 5.151 ( -0.395 7.568 2.189) 7.888 5.280 ( 3.167 5.588 2.637) 6.943 5.396 ( -1.324 0.060 -0.717) 1.507 5.621 ( 1.084 5.040 1.119) 5.276 5.703 ( -2.094 3.987 -1.667) 4.802 5.766 ( 0.282 3.691 0.959) 3.823 5.775 ( -0.098 3.017 0.697) 3.098 8.324 ( 0.478 -7.598 -0.025) 7.613 8.356 ( -0.802 -7.915 -1.342) 8.068 8.708 ( 0.080 -13.182 0.767) 13.204 8.717 ( -0.053 -13.742 0.657) 13.758 10.969 ( 0.562 -10.898 0.334) 10.918 10.992 ( -0.358 -11.422 -0.530) 11.440 12.504 ( 1.257 -28.053 1.340) 28.113 12.580 ( -1.903 -30.758 -1.641) 30.860 13.126 ( 0.195 4.225 2.177) 4.757 13.133 ( 0.176 3.913 2.247) 4.516 13.402 ( -0.108 5.070 -0.010) 5.071 13.403 ( -0.216 4.987 -0.084) 4.993 14.372 ( 10.523 35.353 1.267) 36.908 14.918 ( -12.319 25.064 -23.277) 36.356 15.710 ( 2.605 15.359 0.263) 15.581 15.811 ( -1.754 13.258 -1.956) 13.516 16.861 ( 0.121 -2.718 7.923) 8.377 16.898 ( -1.708 -5.046 12.005) 13.134 17.971 ( 1.181 -6.742 1.170) 6.944 18.119 ( -4.621 -9.889 -3.014) 11.324 19.141 ( 1.909 -6.916 1.312) 7.293 19.185 ( 1.049 -7.827 0.464) 7.911 19.308 ( 1.641 -8.800 0.994) 9.007 19.390 ( -1.254 -12.890 -1.707) 13.063 ======================= Grid point 82 (33/63) ======================= q-point: (-0.50 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.249 ( -5.418 13.252 3.794) 14.811 1.249 ( 5.418 13.252 3.794) 14.811 1.354 ( -3.557 9.803 3.106) 10.881 1.354 ( 3.557 9.803 3.106) 10.881 1.517 ( -1.980 10.997 2.637) 11.481 1.517 ( 1.980 10.997 2.637) 11.481 1.604 ( -1.198 4.424 1.991) 4.997 1.604 ( 1.198 4.424 1.991) 4.997 1.717 ( -1.398 4.382 -3.044) 5.516 1.717 ( 1.398 4.382 -3.044) 5.516 1.892 ( -0.326 4.626 -0.440) 4.658 1.892 ( 0.326 4.626 -0.440) 4.658 2.026 ( -2.259 8.486 -4.142) 9.710 2.026 ( 2.259 8.486 -4.142) 9.710 2.134 ( -2.826 9.603 -6.624) 12.004 2.134 ( 2.826 9.603 -6.624) 12.004 2.228 ( -1.782 7.628 -0.475) 7.848 2.228 ( 1.782 7.628 -0.475) 7.848 2.398 ( -0.514 10.072 0.529) 10.099 2.398 ( 0.514 10.072 0.529) 10.099 2.617 ( -3.320 9.974 6.907) 12.578 2.617 ( 3.320 9.974 6.907) 12.578 2.724 ( -1.322 4.726 4.950) 6.971 2.724 ( 1.322 4.726 4.950) 6.971 2.845 ( -3.041 4.089 -2.311) 5.595 2.845 ( 3.041 4.089 -2.311) 5.595 2.944 ( -0.760 12.342 -0.531) 12.377 2.944 ( 0.760 12.342 -0.531) 12.377 3.214 ( -2.378 6.119 1.730) 6.789 3.214 ( 2.378 6.119 1.730) 6.789 3.393 ( -1.581 4.607 -2.396) 5.428 3.393 ( 1.581 4.607 -2.396) 5.428 3.531 ( -1.832 6.771 -0.389) 7.026 3.531 ( 1.832 6.771 -0.389) 7.026 3.589 ( -1.918 -0.119 -1.046) 2.188 3.589 ( 1.918 -0.119 -1.046) 2.188 3.629 ( -1.457 5.025 0.567) 5.263 3.629 ( 1.457 5.025 0.567) 5.263 3.801 ( -1.714 -4.721 -1.361) 5.204 3.801 ( 1.714 -4.721 -1.361) 5.204 4.133 ( -0.738 5.416 1.370) 5.635 4.133 ( 0.738 5.416 1.370) 5.635 4.273 ( -1.433 4.654 -3.994) 6.298 4.273 ( 1.433 4.654 -3.994) 6.298 4.484 ( -0.760 4.457 0.958) 4.622 4.484 ( 0.760 4.457 0.958) 4.622 4.574 ( -2.112 3.892 -2.046) 4.878 4.574 ( 2.112 3.892 -2.046) 4.878 4.812 ( -1.561 6.764 -1.321) 7.066 4.812 ( 1.561 6.764 -1.321) 7.066 4.934 ( -1.750 1.628 -0.765) 2.510 4.934 ( 1.750 1.628 -0.765) 2.510 5.128 ( -1.988 6.861 3.723) 8.055 5.128 ( 1.988 6.861 3.723) 8.055 5.350 ( -3.475 1.900 0.740) 4.030 5.350 ( 3.475 1.900 0.740) 4.030 5.656 ( -2.468 4.908 -0.810) 5.553 5.656 ( 2.468 4.908 -0.810) 5.553 5.772 ( -0.245 3.429 0.886) 3.550 5.772 ( 0.245 3.429 0.886) 3.550 8.338 ( -0.965 -7.741 -0.925) 7.855 8.338 ( 0.965 -7.741 -0.925) 7.855 8.713 ( -0.336 -13.481 0.982) 13.521 8.713 ( 0.336 -13.481 0.982) 13.521 10.982 ( -0.669 -11.204 -0.013) 11.224 10.982 ( 0.669 -11.204 -0.013) 11.224 12.538 ( -2.200 -28.949 -0.268) 29.033 12.538 ( 2.200 -28.949 -0.268) 29.033 13.132 ( -0.285 3.716 2.574) 4.530 13.132 ( 0.285 3.716 2.574) 4.530 13.400 ( -0.021 5.081 -0.187) 5.085 13.400 ( 0.021 5.081 -0.187) 5.085 14.634 ( -15.907 31.118 -8.857) 36.052 14.634 ( 15.907 31.118 -8.857) 36.052 15.765 ( -2.894 14.147 -2.050) 14.584 15.765 ( 2.894 14.147 -2.050) 14.584 16.870 ( -1.012 -3.101 9.954) 10.475 16.870 ( 1.012 -3.101 9.954) 10.475 18.025 ( -4.440 -7.675 -2.004) 9.090 18.025 ( 4.440 -7.675 -2.004) 9.090 19.178 ( -1.549 -8.012 1.908) 8.380 19.178 ( 1.549 -8.012 1.908) 8.380 19.353 ( -2.535 -11.174 -1.178) 11.518 19.353 ( 2.535 -11.174 -1.178) 11.518 ======================= Grid point 85 (34/63) ======================= q-point: ( 0.00 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.469 ( 0.000 8.343 2.605) 8.741 1.494 ( 0.000 10.290 0.468) 10.300 1.563 ( 0.000 2.294 2.145) 3.141 1.598 ( 0.000 3.908 1.303) 4.119 1.642 ( 0.000 7.577 6.885) 10.238 1.662 ( 0.000 6.078 4.423) 7.517 1.716 ( 0.000 3.911 2.549) 4.668 1.797 ( 0.000 9.011 7.935) 12.007 1.850 ( 0.000 4.614 -1.337) 4.804 1.879 ( 0.000 2.965 1.279) 3.229 1.957 ( 0.000 10.253 -4.694) 11.276 1.992 ( 0.000 5.862 -6.203) 8.535 2.111 ( 0.000 6.041 -0.789) 6.092 2.147 ( 0.000 5.103 -1.031) 5.207 2.252 ( 0.000 10.036 -5.946) 11.665 2.328 ( 0.000 8.395 -7.326) 11.142 2.364 ( 0.000 2.145 -1.199) 2.457 2.378 ( 0.000 2.708 -6.798) 7.318 2.473 ( 0.000 3.995 -0.159) 3.998 2.563 ( 0.000 2.921 -3.268) 4.383 2.701 ( 0.000 9.292 3.997) 10.116 2.752 ( 0.000 9.646 2.130) 9.878 2.878 ( 0.000 6.698 2.688) 7.218 2.948 ( 0.000 6.735 2.006) 7.028 2.989 ( 0.000 7.013 8.592) 11.091 3.050 ( 0.000 7.894 1.628) 8.060 3.173 ( 0.000 9.607 1.251) 9.688 3.249 ( 0.000 7.154 -2.123) 7.462 3.330 ( 0.000 2.547 1.655) 3.037 3.396 ( 0.000 4.403 -1.245) 4.576 3.441 ( 0.000 1.449 -0.944) 1.730 3.442 ( 0.000 -2.074 -5.198) 5.596 3.528 ( 0.000 1.661 1.854) 2.489 3.552 ( 0.000 1.310 0.605) 1.443 3.583 ( 0.000 0.643 -0.685) 0.939 3.653 ( 0.000 6.341 -2.456) 6.800 3.667 ( 0.000 -1.558 1.785) 2.369 3.730 ( 0.000 -6.934 3.049) 7.575 3.752 ( 0.000 4.970 -0.268) 4.977 3.877 ( 0.000 10.665 -4.472) 11.565 4.100 ( 0.000 -2.925 0.191) 2.931 4.209 ( 0.000 1.200 -5.053) 5.193 4.248 ( 0.000 5.117 2.829) 5.847 4.329 ( 0.000 3.928 -0.508) 3.960 4.519 ( 0.000 -0.187 0.385) 0.428 4.555 ( 0.000 -3.762 -0.870) 3.861 4.565 ( 0.000 0.622 2.236) 2.321 4.670 ( 0.000 1.986 -1.770) 2.661 4.908 ( 0.000 4.881 -0.753) 4.939 4.962 ( 0.000 2.643 -1.048) 2.843 4.995 ( 0.000 1.517 -1.776) 2.335 4.996 ( 0.000 5.359 -0.481) 5.380 5.263 ( 0.000 12.250 3.611) 12.771 5.374 ( 0.000 11.143 -1.442) 11.236 5.448 ( 0.000 10.948 2.783) 11.296 5.460 ( 0.000 5.601 2.613) 6.180 5.741 ( 0.000 7.107 0.200) 7.110 5.821 ( 0.000 5.234 -2.164) 5.664 5.849 ( 0.000 4.185 0.123) 4.187 5.856 ( 0.000 4.793 0.018) 4.793 8.208 ( 0.000 -3.324 0.108) 3.326 8.241 ( 0.000 -4.033 -1.283) 4.232 8.464 ( 0.000 -10.297 0.704) 10.321 8.470 ( 0.000 -10.135 0.542) 10.150 10.818 ( 0.000 -3.001 0.141) 3.004 10.833 ( 0.000 -3.890 -0.465) 3.918 11.912 ( 0.000 -27.122 1.070) 27.143 11.967 ( 0.000 -28.773 -1.106) 28.794 13.168 ( 0.000 1.390 2.354) 2.733 13.218 ( 0.000 2.217 0.188) 2.225 13.433 ( 0.000 -1.770 0.170) 1.779 13.434 ( 0.000 -1.463 0.112) 1.467 14.910 ( 0.000 26.694 3.923) 26.981 15.405 ( 0.000 14.475 -18.097) 23.174 15.967 ( 0.000 10.655 1.572) 10.770 16.035 ( 0.000 6.654 -0.452) 6.669 16.804 ( 0.000 -1.482 4.347) 4.593 16.823 ( 0.000 -2.422 6.533) 6.968 17.777 ( 0.000 -11.490 1.397) 11.574 17.898 ( 0.000 -15.431 -2.598) 15.648 19.012 ( 0.000 -4.099 0.964) 4.210 19.059 ( 0.000 -4.064 -0.868) 4.156 19.144 ( 0.000 -6.251 0.748) 6.296 19.168 ( 0.000 -9.200 -0.235) 9.203 ======================= Grid point 86 (35/63) ======================= q-point: ( 0.25 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.467 ( 0.083 8.926 2.399) 9.243 1.504 ( 0.142 8.825 2.120) 9.078 1.537 ( -1.250 4.583 1.707) 5.048 1.578 ( -2.605 7.240 2.622) 8.129 1.650 ( 1.221 6.304 4.469) 7.823 1.666 ( 0.789 5.279 3.503) 6.384 1.710 ( -0.709 2.990 1.938) 3.633 1.739 ( -3.901 9.535 3.889) 11.012 1.844 ( -0.648 4.008 -0.297) 4.071 1.868 ( -1.200 4.506 0.610) 4.703 1.960 ( 1.326 7.500 -2.943) 8.166 2.012 ( -0.149 7.246 -3.316) 7.971 2.136 ( 2.332 5.586 -1.060) 6.145 2.193 ( 4.171 4.922 -0.494) 6.470 2.236 ( -1.683 8.250 -4.717) 9.651 2.317 ( -1.630 3.699 -1.687) 4.380 2.365 ( 1.222 7.416 -8.018) 10.990 2.396 ( 0.798 4.812 -4.219) 6.450 2.497 ( 1.963 3.590 -2.637) 4.868 2.552 ( -1.033 3.292 -3.280) 4.760 2.734 ( 3.635 9.841 4.509) 11.419 2.775 ( 2.804 8.806 2.696) 9.627 2.882 ( 0.259 7.254 2.227) 7.592 2.931 ( -2.239 8.975 4.449) 10.264 2.965 ( -2.302 6.387 5.118) 8.502 3.013 ( -3.691 6.811 1.000) 7.811 3.178 ( 0.573 9.258 0.916) 9.321 3.215 ( -2.529 8.550 -1.491) 9.040 3.310 ( -1.840 3.699 1.762) 4.491 3.354 ( -4.302 1.281 0.600) 4.529 3.414 ( -0.208 2.788 -1.230) 3.055 3.449 ( -0.000 -0.712 -4.127) 4.188 3.529 ( 0.487 -0.207 1.325) 1.427 3.560 ( 0.423 0.097 0.302) 0.529 3.586 ( 0.237 -0.059 -1.387) 1.408 3.630 ( -1.749 -0.862 -2.065) 2.840 3.671 ( 0.767 1.086 1.161) 1.765 3.729 ( -0.539 -2.464 2.533) 3.574 3.812 ( 4.534 7.140 -1.014) 8.518 3.889 ( 0.618 11.476 -2.827) 11.835 4.115 ( 1.372 -2.636 -0.149) 2.975 4.173 ( -1.989 -0.075 -1.782) 2.672 4.304 ( 3.832 3.184 -0.411) 4.999 4.346 ( 1.431 3.343 -0.795) 3.722 4.515 ( -0.254 -0.183 0.323) 0.450 4.532 ( -1.349 -0.948 0.546) 1.737 4.570 ( -0.199 -1.879 0.044) 1.890 4.636 ( -3.226 0.744 -1.712) 3.727 4.911 ( 0.599 4.930 0.155) 4.968 4.952 ( -0.982 4.453 -0.687) 4.612 5.004 ( 1.016 3.420 -0.739) 3.643 5.011 ( 0.789 4.453 -1.666) 4.820 5.287 ( 2.417 11.634 3.628) 12.423 5.384 ( -0.145 11.880 0.375) 11.887 5.431 ( -0.236 7.572 2.125) 7.868 5.467 ( -0.019 7.702 1.391) 7.826 5.751 ( 1.010 6.952 -0.192) 7.028 5.807 ( -1.377 5.594 -1.878) 6.059 5.851 ( 0.241 4.296 0.151) 4.305 5.857 ( 0.012 4.594 -0.007) 4.594 8.211 ( 0.384 -3.381 -0.153) 3.406 8.235 ( -0.610 -3.890 -1.140) 4.099 8.465 ( 0.064 -10.253 0.746) 10.281 8.469 ( -0.096 -10.211 0.634) 10.231 10.821 ( 0.270 -3.155 0.096) 3.168 10.832 ( -0.185 -3.789 -0.331) 3.808 11.920 ( 0.800 -27.307 0.710) 27.328 11.959 ( -0.834 -28.472 -0.827) 28.496 13.176 ( 0.724 1.504 2.177) 2.743 13.211 ( -0.733 2.102 0.674) 2.326 13.432 ( -0.077 -1.683 0.070) 1.686 13.433 ( -0.085 -1.474 0.044) 1.477 14.982 ( 7.223 25.112 1.519) 26.174 15.332 ( -7.267 16.527 -13.607) 22.608 15.979 ( 1.186 9.915 0.343) 9.991 16.028 ( -0.811 7.160 -0.725) 7.242 16.806 ( 0.151 -1.510 4.653) 4.894 16.819 ( -0.404 -2.122 6.211) 6.576 17.784 ( 0.961 -11.640 0.400) 11.686 17.871 ( -2.568 -14.492 -2.391) 14.911 19.025 ( 1.156 -4.373 0.910) 4.614 19.060 ( -0.152 -4.508 -0.363) 4.525 19.147 ( 0.368 -6.686 0.424) 6.710 19.166 ( -0.300 -8.840 -0.230) 8.848 ======================= Grid point 87 (36/63) ======================= q-point: (-0.50 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.479 ( -1.393 8.124 2.668) 8.664 1.479 ( 1.393 8.124 2.668) 8.664 1.543 ( -1.121 8.685 2.365) 9.071 1.543 ( 1.121 8.685 2.365) 9.071 1.670 ( -1.593 4.396 1.231) 4.835 1.670 ( 1.593 4.396 1.231) 4.835 1.699 ( -1.180 6.310 3.876) 7.499 1.699 ( 1.180 6.310 3.876) 7.499 1.845 ( -0.917 4.945 -0.208) 5.034 1.845 ( 0.917 4.945 -0.208) 5.034 1.990 ( -1.645 6.832 -2.077) 7.328 1.990 ( 1.645 6.832 -2.077) 7.328 2.189 ( -2.992 6.135 -1.888) 7.082 2.189 ( 2.992 6.135 -1.888) 7.082 2.268 ( -3.339 3.493 -0.326) 4.844 2.268 ( 3.339 3.493 -0.326) 4.844 2.395 ( -1.153 7.895 -6.960) 10.588 2.395 ( 1.153 7.895 -6.960) 10.588 2.529 ( -1.360 3.717 -3.401) 5.219 2.529 ( 1.360 3.717 -3.401) 5.219 2.831 ( -4.689 9.903 4.331) 11.782 2.831 ( 4.689 9.903 4.331) 11.782 2.862 ( -3.370 8.599 4.774) 10.397 2.862 ( 3.370 8.599 4.774) 10.397 2.947 ( -1.569 5.587 -0.042) 5.804 2.947 ( 1.569 5.587 -0.042) 5.804 3.188 ( -0.461 9.398 0.033) 9.410 3.188 ( 0.461 9.398 0.033) 9.410 3.294 ( -1.155 2.937 2.267) 3.885 3.294 ( 1.155 2.937 2.267) 3.885 3.432 ( -1.480 0.421 -2.251) 2.726 3.432 ( 1.480 0.421 -2.251) 2.726 3.550 ( -1.336 -0.963 -0.104) 1.650 3.550 ( 1.336 -0.963 -0.104) 1.650 3.598 ( -1.273 -1.284 -2.208) 2.854 3.598 ( 1.273 -1.284 -2.208) 2.854 3.703 ( -2.011 -0.237 2.326) 3.084 3.703 ( 2.011 -0.237 2.326) 3.084 3.878 ( -2.045 10.733 -1.783) 11.071 3.878 ( 2.045 10.733 -1.783) 11.071 4.142 ( -1.391 -2.111 -0.735) 2.632 4.142 ( 1.391 -2.111 -0.735) 2.632 4.357 ( -1.035 2.410 -1.077) 2.836 4.357 ( 1.035 2.410 -1.077) 2.836 4.516 ( -0.351 -0.180 0.218) 0.451 4.516 ( 0.351 -0.180 0.218) 0.451 4.578 ( -1.914 -1.410 -0.894) 2.540 4.578 ( 1.914 -1.410 -0.894) 2.540 4.931 ( -1.226 5.400 0.293) 5.546 4.931 ( 1.226 5.400 0.293) 5.546 5.018 ( -0.207 4.549 -1.287) 4.732 5.018 ( 0.207 4.549 -1.287) 4.732 5.344 ( -3.171 11.109 3.370) 12.034 5.344 ( 3.171 11.109 3.370) 12.034 5.453 ( -1.455 7.747 0.353) 7.890 5.453 ( 1.455 7.747 0.353) 7.890 5.777 ( -1.607 6.384 -1.092) 6.673 5.777 ( 1.607 6.384 -1.092) 6.673 5.856 ( -0.168 4.396 0.080) 4.400 5.856 ( 0.168 4.396 0.080) 4.400 8.222 ( -0.700 -3.592 -0.704) 3.727 8.222 ( 0.700 -3.592 -0.704) 3.727 8.467 ( -0.146 -10.249 0.756) 10.278 8.467 ( 0.146 -10.249 0.756) 10.278 10.827 ( -0.325 -3.499 -0.073) 3.515 10.827 ( 0.325 -3.499 -0.073) 3.515 11.939 ( -1.152 -27.832 -0.098) 27.856 11.939 ( 1.152 -27.832 -0.098) 27.856 13.193 ( -1.021 1.801 1.578) 2.603 13.193 ( 1.021 1.801 1.578) 2.603 13.432 ( -0.039 -1.541 -0.028) 1.542 13.432 ( 0.039 -1.541 -0.028) 1.542 15.157 ( -10.238 21.050 -5.093) 23.956 15.157 ( 10.238 21.050 -5.093) 23.956 16.006 ( -1.426 8.433 -0.845) 8.594 16.006 ( 1.426 8.433 -0.845) 8.594 16.811 ( -0.374 -1.681 5.419) 5.686 16.811 ( 0.374 -1.681 5.419) 5.686 17.818 ( -2.573 -12.696 -1.385) 13.028 17.818 ( 2.573 -12.696 -1.385) 13.028 19.048 ( -1.075 -4.738 0.521) 4.886 19.048 ( 1.075 -4.738 0.521) 4.886 19.157 ( -0.600 -7.844 -0.087) 7.867 19.157 ( 0.600 -7.844 -0.087) 7.867 ======================= Grid point 90 (37/63) ======================= q-point: ( 0.00 0.42 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.586 ( 0.000 2.630 -0.340) 2.652 1.593 ( 0.000 2.025 0.237) 2.039 1.612 ( 0.000 3.356 2.032) 3.923 1.653 ( 0.000 1.526 -1.067) 1.862 1.758 ( 0.000 2.382 2.998) 3.829 1.766 ( 0.000 2.392 5.069) 5.605 1.782 ( 0.000 3.580 2.467) 4.348 1.902 ( 0.000 -1.088 1.343) 1.728 1.927 ( 0.000 6.102 4.702) 7.704 2.017 ( 0.000 9.377 5.814) 11.033 2.086 ( 0.000 3.123 -3.141) 4.429 2.149 ( 0.000 5.795 -0.898) 5.864 2.204 ( 0.000 2.590 0.653) 2.671 2.238 ( 0.000 1.026 3.453) 3.602 2.341 ( 0.000 1.776 1.868) 2.578 2.395 ( 0.000 3.641 -6.084) 7.090 2.452 ( 0.000 3.011 -6.524) 7.186 2.477 ( 0.000 6.276 -7.832) 10.036 2.565 ( 0.000 3.951 -9.221) 10.032 2.606 ( 0.000 1.437 -7.215) 7.356 2.916 ( 0.000 9.450 1.293) 9.538 2.951 ( 0.000 7.920 0.036) 7.920 2.980 ( 0.000 4.006 3.749) 5.487 3.019 ( 0.000 2.212 1.034) 2.441 3.095 ( 0.000 4.357 8.100) 9.198 3.172 ( 0.000 3.298 1.395) 3.581 3.289 ( 0.000 -0.840 0.658) 1.067 3.300 ( 0.000 -1.753 -0.757) 1.909 3.391 ( 0.000 3.056 0.096) 3.057 3.398 ( 0.000 -2.045 0.937) 2.249 3.427 ( 0.000 1.780 1.278) 2.191 3.514 ( 0.000 -1.021 0.743) 1.263 3.515 ( 0.000 2.611 -2.023) 3.303 3.539 ( 0.000 -1.303 -0.857) 1.559 3.556 ( 0.000 -0.650 1.621) 1.747 3.589 ( 0.000 -4.872 3.675) 6.102 3.743 ( 0.000 4.548 2.421) 5.152 3.758 ( 0.000 2.990 -2.557) 3.934 3.853 ( 0.000 3.757 0.242) 3.765 3.932 ( 0.000 -2.407 -5.859) 6.334 4.161 ( 0.000 5.928 -2.245) 6.339 4.234 ( 0.000 0.928 -5.435) 5.514 4.368 ( 0.000 7.006 3.531) 7.846 4.403 ( 0.000 3.723 1.465) 4.001 4.511 ( 0.000 -0.102 -0.183) 0.210 4.513 ( 0.000 -0.430 -0.177) 0.465 4.557 ( 0.000 -1.362 2.479) 2.829 4.654 ( 0.000 -3.176 -1.416) 3.477 4.976 ( 0.000 1.967 0.013) 1.968 4.999 ( 0.000 0.895 1.290) 1.570 5.024 ( 0.000 1.212 -1.527) 1.950 5.056 ( 0.000 0.713 -0.148) 0.728 5.490 ( 0.000 8.890 1.873) 9.086 5.554 ( 0.000 5.979 -0.701) 6.020 5.603 ( 0.000 6.940 2.247) 7.295 5.641 ( 0.000 6.637 0.961) 6.706 5.872 ( 0.000 5.083 -0.602) 5.118 5.909 ( 0.000 2.933 -1.860) 3.473 5.933 ( 0.000 3.517 -0.060) 3.518 5.942 ( 0.000 3.134 -0.212) 3.141 8.179 ( 0.000 0.327 -0.020) 0.327 8.195 ( 0.000 -0.602 -0.697) 0.921 8.296 ( 0.000 -6.018 0.609) 6.049 8.304 ( 0.000 -6.087 0.327) 6.096 10.846 ( 0.000 5.171 -0.028) 5.171 10.849 ( 0.000 6.070 -0.169) 6.073 11.410 ( 0.000 -21.454 0.602) 21.462 11.442 ( 0.000 -22.225 -0.647) 22.235 13.196 ( 0.000 1.797 1.610) 2.413 13.245 ( 0.000 1.080 -0.377) 1.144 13.358 ( 0.000 -4.881 0.495) 4.906 13.369 ( 0.000 -4.198 0.014) 4.198 15.396 ( 0.000 21.281 2.504) 21.427 15.671 ( 0.000 11.979 -9.152) 15.075 16.047 ( 0.000 -6.464 0.129) 6.465 16.059 ( 0.000 -2.437 -0.530) 2.494 16.872 ( 0.000 9.185 2.153) 9.434 16.873 ( 0.000 8.435 3.136) 8.999 17.495 ( 0.000 -15.653 0.658) 15.667 17.541 ( 0.000 -18.822 -0.886) 18.843 18.955 ( 0.000 -1.438 0.960) 1.729 19.001 ( 0.000 -1.681 -0.842) 1.880 19.024 ( 0.000 -4.942 0.461) 4.963 19.042 ( 0.000 -3.590 -0.288) 3.602 ======================= Grid point 91 (38/63) ======================= q-point: ( 0.25 0.42 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.589 ( 0.616 3.011 0.886) 3.198 1.607 ( -0.044 4.458 1.591) 4.734 1.616 ( 1.465 1.907 -0.451) 2.447 1.656 ( -0.140 1.672 -0.843) 1.878 1.748 ( -0.304 2.523 2.932) 3.880 1.770 ( -0.824 4.047 2.593) 4.876 1.798 ( 2.514 2.520 4.480) 5.722 1.893 ( -0.997 -0.726 1.365) 1.840 1.912 ( -1.004 6.358 2.977) 7.092 1.974 ( -4.006 11.082 4.549) 12.631 2.110 ( 1.971 5.583 -4.229) 7.275 2.151 ( 0.705 3.224 1.173) 3.502 2.199 ( -0.103 1.141 2.038) 2.338 2.258 ( 1.009 -0.227 3.329) 3.486 2.312 ( -2.336 0.298 0.815) 2.492 2.338 ( -4.237 1.586 -2.990) 5.423 2.487 ( 3.948 5.145 -9.067) 11.148 2.534 ( 2.972 5.973 -7.181) 9.802 2.577 ( 0.812 4.054 -8.793) 9.717 2.599 ( -0.468 1.661 -6.527) 6.751 2.942 ( 1.986 9.192 2.986) 9.867 2.961 ( 2.160 7.098 0.360) 7.428 3.000 ( 1.436 4.206 2.687) 5.194 3.031 ( 1.114 2.561 0.419) 2.824 3.072 ( -2.482 5.301 6.696) 8.894 3.140 ( -3.394 4.125 1.298) 5.497 3.286 ( -0.852 -0.811 -0.463) 1.265 3.286 ( -0.267 -1.079 0.305) 1.153 3.370 ( -2.003 -0.021 2.704) 3.365 3.389 ( -1.482 4.017 3.204) 5.348 3.436 ( 1.534 0.390 -1.854) 2.438 3.490 ( -1.950 1.962 -1.069) 2.966 3.503 ( -1.090 -1.040 1.212) 1.934 3.531 ( -1.428 -2.042 0.317) 2.512 3.538 ( -0.455 -2.001 -0.460) 2.103 3.561 ( -1.269 -0.752 0.299) 1.505 3.737 ( 0.705 3.385 1.258) 3.679 3.796 ( -0.902 4.941 -0.257) 5.029 3.877 ( 4.944 -0.977 -2.126) 5.470 3.975 ( 2.230 -2.958 -4.055) 5.492 4.159 ( 0.242 6.171 -1.091) 6.271 4.207 ( -2.135 3.739 -2.700) 5.082 4.366 ( -0.180 3.244 1.999) 3.815 4.398 ( -0.806 1.847 1.032) 2.264 4.511 ( -0.033 0.074 -0.144) 0.165 4.511 ( -0.174 -0.177 -0.118) 0.275 4.547 ( -0.592 -1.030 1.444) 1.870 4.613 ( -3.468 -2.663 -1.113) 4.512 4.990 ( 1.634 2.820 0.610) 3.316 5.022 ( 0.695 2.478 -0.317) 2.593 5.043 ( 2.246 0.578 -0.287) 2.337 5.071 ( 1.048 0.908 -0.389) 1.440 5.504 ( 1.480 8.658 2.017) 9.012 5.571 ( 1.537 5.642 -0.448) 5.865 5.585 ( -1.695 7.386 2.201) 7.892 5.633 ( -0.903 6.121 0.664) 6.223 5.879 ( 0.699 4.992 -0.625) 5.080 5.907 ( -0.299 3.666 -1.586) 4.005 5.931 ( -0.101 3.103 -0.142) 3.108 5.940 ( -0.253 2.999 -0.311) 3.026 8.181 ( 0.203 0.224 -0.120) 0.325 8.193 ( -0.284 -0.430 -0.597) 0.789 8.297 ( 0.092 -6.022 0.569) 6.050 8.303 ( -0.145 -6.073 0.372) 6.086 10.846 ( 0.065 5.298 -0.033) 5.299 10.849 ( -0.037 5.935 -0.133) 5.936 11.415 ( 0.492 -21.568 0.405) 21.577 11.437 ( -0.444 -22.112 -0.478) 22.122 13.204 ( 0.752 1.732 1.417) 2.361 13.238 ( -0.666 1.247 0.030) 1.414 13.359 ( 0.112 -4.786 0.348) 4.800 13.367 ( -0.192 -4.293 0.018) 4.297 15.438 ( 4.173 19.947 1.057) 20.407 15.633 ( -3.854 13.400 -7.107) 15.650 16.047 ( 0.156 -5.686 -0.158) 5.690 16.059 ( -0.122 -3.424 -0.672) 3.492 16.872 ( 0.012 9.138 2.419) 9.453 16.873 ( -0.008 8.627 2.973) 9.125 17.497 ( 0.294 -15.995 0.244) 16.000 17.530 ( -1.055 -18.242 -0.837) 18.292 18.964 ( 0.824 -1.565 0.712) 1.907 18.997 ( -0.493 -1.704 -0.577) 1.865 19.026 ( 0.242 -4.805 0.353) 4.824 19.040 ( -0.288 -3.813 -0.171) 3.827 ======================= Grid point 92 (39/63) ======================= q-point: (-0.50 0.42 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.603 ( -0.531 4.293 1.477) 4.571 1.603 ( 0.531 4.293 1.477) 4.571 1.643 ( -1.143 2.022 -0.579) 2.394 1.643 ( 1.143 2.022 -0.579) 2.394 1.752 ( -0.766 3.478 2.484) 4.342 1.752 ( 0.766 3.478 2.484) 4.342 1.858 ( -3.082 1.054 2.703) 4.232 1.858 ( 3.082 1.054 2.703) 4.232 1.910 ( -1.410 9.336 2.782) 9.843 1.910 ( 1.410 9.336 2.782) 9.843 2.147 ( -1.581 6.263 -1.318) 6.593 2.147 ( 1.581 6.263 -1.318) 6.593 2.231 ( -3.507 -1.824 1.392) 4.191 2.231 ( 3.507 -1.824 1.392) 4.191 2.290 ( -1.118 -0.581 1.172) 1.721 2.290 ( 1.118 -0.581 1.172) 1.721 2.549 ( -1.633 6.261 -9.750) 11.702 2.549 ( 1.633 6.261 -9.750) 11.702 2.591 ( -0.660 2.610 -6.039) 6.612 2.591 ( 0.660 2.610 -6.039) 6.612 2.991 ( -3.118 4.999 5.641) 8.157 2.991 ( 3.118 4.999 5.641) 8.157 3.021 ( -2.109 6.562 0.819) 6.941 3.021 ( 2.109 6.562 0.819) 6.941 3.064 ( -3.277 5.343 0.184) 6.270 3.064 ( 3.277 5.343 0.184) 6.270 3.280 ( -0.221 -0.749 0.022) 0.781 3.280 ( 0.221 -0.749 0.022) 0.781 3.358 ( -0.956 2.608 3.778) 4.689 3.358 ( 0.956 2.608 3.778) 4.689 3.460 ( -1.065 1.555 -1.220) 2.245 3.460 ( 1.065 1.555 -1.220) 2.245 3.504 ( -1.260 -2.643 0.530) 2.976 3.504 ( 1.260 -2.643 0.530) 2.976 3.542 ( -0.792 -0.558 -0.884) 1.311 3.542 ( 0.792 -0.558 -0.884) 1.311 3.764 ( -1.900 3.949 0.401) 4.400 3.764 ( 1.900 3.949 0.401) 4.400 3.966 ( -3.264 -3.364 -3.727) 5.988 3.966 ( 3.264 -3.364 -3.727) 5.988 4.176 ( -1.231 6.807 0.518) 6.937 4.176 ( 1.231 6.807 0.518) 6.937 4.373 ( -1.239 -0.789 0.486) 1.547 4.373 ( 1.239 -0.789 0.486) 1.547 4.509 ( -0.034 0.145 -0.008) 0.149 4.509 ( 0.034 0.145 -0.008) 0.149 4.557 ( -1.870 -0.914 -0.214) 2.092 4.557 ( 1.870 -0.914 -0.214) 2.092 5.020 ( -1.009 3.263 0.212) 3.422 5.020 ( 1.009 3.263 0.212) 3.422 5.076 ( -0.782 1.005 -0.417) 1.340 5.076 ( 0.782 1.005 -0.417) 1.340 5.543 ( -2.403 7.983 2.212) 8.625 5.543 ( 2.403 7.983 2.212) 8.625 5.606 ( -1.799 5.587 0.030) 5.870 5.606 ( 1.799 5.587 0.030) 5.870 5.895 ( -0.872 4.677 -0.879) 4.838 5.895 ( 0.872 4.677 -0.879) 4.838 5.934 ( -0.310 2.752 -0.417) 2.801 5.934 ( 0.310 2.752 -0.417) 2.801 8.186 ( -0.340 -0.069 -0.359) 0.499 8.186 ( 0.340 -0.069 -0.359) 0.499 8.300 ( -0.164 -6.042 0.473) 6.063 8.300 ( 0.164 -6.042 0.473) 6.063 10.848 ( -0.072 5.612 -0.068) 5.613 10.848 ( 0.072 5.612 -0.068) 5.613 11.426 ( -0.661 -21.840 -0.051) 21.850 11.426 ( 0.661 -21.840 -0.051) 21.850 13.221 ( -1.020 1.536 0.831) 2.023 13.221 ( 1.020 1.536 0.831) 2.023 13.362 ( -0.251 -4.537 0.111) 4.545 13.362 ( 0.251 -4.537 0.111) 4.545 15.537 ( -5.718 16.711 -2.731) 17.872 15.537 ( 5.718 16.711 -2.731) 17.872 16.053 ( -0.393 -4.652 -0.623) 4.710 16.053 ( 0.393 -4.652 -0.623) 4.710 16.872 ( -0.036 8.956 2.748) 9.368 16.872 ( 0.036 8.956 2.748) 9.368 17.509 ( -0.980 -17.003 -0.481) 17.038 17.509 ( 0.980 -17.003 -0.481) 17.038 18.982 ( -0.982 -1.737 0.092) 1.997 18.982 ( 0.982 -1.737 0.092) 1.997 19.033 ( -0.407 -4.323 0.079) 4.343 19.033 ( 0.407 -4.323 0.079) 4.343 ======================= Grid point 95 (40/63) ======================= q-point: ( 0.00 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.611 ( 0.000 -0.216 -0.037) 0.219 1.611 ( 0.000 0.216 -0.037) 0.219 1.662 ( 0.000 -0.897 -0.208) 0.921 1.662 ( 0.000 0.897 -0.208) 0.921 1.777 ( 0.000 -0.334 3.012) 3.031 1.777 ( 0.000 0.334 3.012) 3.031 1.855 ( 0.000 -3.115 1.571) 3.489 1.855 ( 0.000 3.115 1.571) 3.489 2.051 ( 0.000 -4.546 3.650) 5.830 2.051 ( 0.000 4.546 3.650) 5.830 2.168 ( 0.000 -3.839 6.062) 7.175 2.168 ( 0.000 3.839 6.062) 7.175 2.228 ( 0.000 -0.202 -0.305) 0.366 2.228 ( 0.000 0.202 -0.305) 0.366 2.405 ( 0.000 -2.556 -3.108) 4.024 2.405 ( 0.000 2.556 -3.108) 4.024 2.532 ( 0.000 -1.296 -9.075) 9.167 2.532 ( 0.000 1.296 -9.075) 9.167 2.608 ( 0.000 -1.134 -7.532) 7.617 2.608 ( 0.000 1.134 -7.532) 7.617 2.984 ( 0.000 -1.004 0.489) 1.117 2.984 ( 0.000 1.004 0.489) 1.117 3.109 ( 0.000 -1.481 0.994) 1.784 3.109 ( 0.000 1.481 0.994) 1.784 3.181 ( 0.000 -3.107 2.815) 4.193 3.181 ( 0.000 3.107 2.815) 4.193 3.224 ( 0.000 -1.491 2.983) 3.334 3.224 ( 0.000 1.491 2.983) 3.334 3.376 ( 0.000 -1.410 1.056) 1.762 3.376 ( 0.000 1.410 1.056) 1.762 3.489 ( 0.000 -3.483 1.593) 3.830 3.489 ( 0.000 3.483 1.593) 3.830 3.532 ( 0.000 -0.660 0.427) 0.786 3.532 ( 0.000 0.660 0.427) 0.786 3.559 ( 0.000 -1.521 -0.443) 1.584 3.559 ( 0.000 1.521 -0.443) 1.584 3.785 ( 0.000 -0.029 -0.309) 0.310 3.785 ( 0.000 0.029 -0.309) 0.310 3.899 ( 0.000 -1.078 -1.350) 1.728 3.899 ( 0.000 1.078 -1.350) 1.728 4.234 ( 0.000 -1.315 -5.120) 5.286 4.234 ( 0.000 1.315 -5.120) 5.286 4.467 ( 0.000 -0.725 3.045) 3.130 4.467 ( 0.000 0.725 3.045) 3.130 4.521 ( 0.000 -1.278 0.597) 1.411 4.521 ( 0.000 1.278 0.597) 1.411 4.554 ( 0.000 -5.578 -0.055) 5.578 4.554 ( 0.000 5.578 -0.055) 5.578 5.001 ( 0.000 -0.584 0.960) 1.124 5.001 ( 0.000 0.584 0.960) 1.124 5.048 ( 0.000 -1.014 -0.622) 1.189 5.048 ( 0.000 1.014 -0.622) 1.189 5.601 ( 0.000 -1.624 0.392) 1.670 5.601 ( 0.000 1.624 0.392) 1.670 5.696 ( 0.000 -1.313 0.999) 1.650 5.696 ( 0.000 1.313 0.999) 1.650 5.934 ( 0.000 -0.781 -1.223) 1.451 5.934 ( 0.000 0.781 -1.223) 1.451 5.973 ( 0.000 -0.204 -0.082) 0.220 5.973 ( 0.000 0.204 -0.082) 0.220 8.213 ( 0.000 -1.258 0.066) 1.260 8.213 ( 0.000 1.259 0.066) 1.261 8.214 ( 0.000 -1.914 0.084) 1.916 8.214 ( 0.000 1.913 0.084) 1.915 11.041 ( 0.000 -10.357 0.006) 10.357 11.041 ( 0.000 10.357 0.006) 10.357 11.066 ( 0.000 -10.974 -0.112) 10.974 11.066 ( 0.000 10.974 -0.112) 10.974 13.253 ( 0.000 -3.354 0.508) 3.392 13.253 ( 0.000 3.354 0.508) 3.392 13.292 ( 0.000 -2.323 0.169) 2.329 13.292 ( 0.000 2.323 0.169) 2.329 15.784 ( 0.000 -15.265 0.421) 15.271 15.784 ( 0.000 15.265 0.421) 15.271 15.915 ( 0.000 -8.971 -2.851) 9.413 15.915 ( 0.000 8.971 -2.851) 9.413 17.114 ( 0.000 -0.201 -0.721) 0.749 17.114 ( 0.000 0.202 -0.721) 0.749 17.196 ( 0.000 -0.872 2.405) 2.558 17.196 ( 0.000 0.872 2.405) 2.558 18.956 ( 0.000 -1.561 0.773) 1.742 18.956 ( 0.000 1.561 0.773) 1.742 18.996 ( 0.000 -0.964 -0.712) 1.199 18.996 ( 0.000 0.964 -0.712) 1.199 ======================= Grid point 97 (41/63) ======================= q-point: ( 0.25 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.627 ( 1.479 -0.677 -0.030) 1.627 1.627 ( 1.479 0.677 -0.030) 1.627 1.665 ( 0.084 -1.016 -0.163) 1.032 1.665 ( 0.084 1.016 -0.163) 1.032 1.788 ( 1.170 -1.670 2.799) 3.464 1.788 ( 1.170 1.670 2.799) 3.464 1.846 ( -0.959 -3.182 1.744) 3.753 1.846 ( -0.959 3.182 1.744) 3.753 2.067 ( 1.654 -5.889 3.203) 6.905 2.067 ( 1.654 5.889 3.203) 6.905 2.159 ( -1.402 -4.286 6.743) 8.111 2.159 ( -1.402 4.286 6.743) 8.111 2.221 ( 0.064 -2.683 -1.313) 2.987 2.221 ( 0.064 2.683 -1.313) 2.987 2.338 ( -5.168 -1.244 -3.077) 6.142 2.338 ( -5.168 1.244 -3.077) 6.142 2.573 ( 2.984 -1.987 -8.453) 9.182 2.573 ( 2.984 1.987 -8.453) 9.182 2.622 ( 0.885 -0.308 -7.075) 7.137 2.622 ( 0.885 0.308 -7.075) 7.137 3.014 ( 2.816 -1.231 0.356) 3.094 3.014 ( 2.816 1.231 0.356) 3.094 3.102 ( -0.854 -3.452 0.673) 3.619 3.102 ( -0.854 3.452 0.673) 3.619 3.170 ( -0.619 -4.211 3.157) 5.299 3.170 ( -0.619 4.211 3.157) 5.299 3.216 ( -1.358 -1.966 2.498) 3.457 3.216 ( -1.358 1.966 2.498) 3.457 3.388 ( 1.257 -2.994 1.577) 3.610 3.388 ( 1.257 2.994 1.577) 3.610 3.460 ( -2.172 -2.849 0.841) 3.680 3.460 ( -2.172 2.849 0.841) 3.680 3.524 ( -0.475 -1.237 0.437) 1.395 3.524 ( -0.475 1.237 0.437) 1.395 3.555 ( -0.875 -2.022 0.309) 2.225 3.555 ( -0.875 2.022 0.309) 2.225 3.809 ( 2.291 -3.376 -1.267) 4.272 3.809 ( 2.291 3.376 -1.267) 4.272 3.895 ( -0.811 -3.905 -2.075) 4.496 3.895 ( -0.811 3.905 -2.075) 4.496 4.244 ( 1.701 -1.402 -3.055) 3.767 4.244 ( 1.701 1.402 -3.055) 3.767 4.417 ( -4.918 -0.472 2.941) 5.750 4.417 ( -4.918 0.472 2.941) 5.750 4.524 ( 0.278 -1.104 0.300) 1.177 4.524 ( 0.278 1.104 0.300) 1.177 4.541 ( -0.769 -3.352 -0.239) 3.448 4.541 ( -0.769 3.352 -0.239) 3.448 5.032 ( 2.528 -1.286 0.527) 2.884 5.032 ( 2.528 1.286 0.527) 2.884 5.063 ( 1.107 -1.306 -0.388) 1.756 5.063 ( 1.107 1.306 -0.388) 1.756 5.615 ( 1.338 -1.720 0.537) 2.244 5.615 ( 1.338 1.720 0.537) 2.244 5.682 ( -1.403 -1.456 0.961) 2.238 5.682 ( -1.403 1.456 0.961) 2.238 5.940 ( 0.616 -0.715 -1.050) 1.412 5.940 ( 0.616 0.715 -1.050) 1.412 5.968 ( -0.544 -0.318 -0.241) 0.674 5.968 ( -0.544 0.318 -0.241) 0.674 8.213 ( 0.002 -1.339 0.069) 1.341 8.213 ( 0.002 1.340 0.069) 1.341 8.213 ( -0.029 -1.797 0.082) 1.799 8.213 ( -0.029 1.796 0.082) 1.798 11.044 ( 0.389 -10.457 -0.012) 10.464 11.044 ( 0.389 10.457 -0.012) 10.464 11.062 ( -0.358 -10.893 -0.095) 10.899 11.062 ( -0.358 10.893 -0.095) 10.899 13.259 ( 0.587 -3.221 0.471) 3.308 13.259 ( 0.587 3.221 0.471) 3.308 13.286 ( -0.537 -2.498 0.231) 2.565 13.286 ( -0.537 2.498 0.231) 2.565 15.804 ( 1.964 -14.356 -0.063) 14.490 15.804 ( 1.964 14.356 -0.063) 14.490 15.896 ( -1.861 -9.919 -2.379) 10.368 15.896 ( -1.861 9.919 -2.379) 10.369 17.124 ( 1.093 -0.463 -0.267) 1.217 17.124 ( 1.093 0.464 -0.267) 1.217 17.182 ( -1.311 -0.903 1.944) 2.512 17.182 ( -1.311 0.903 1.944) 2.512 18.962 ( 0.613 -1.446 0.555) 1.665 18.962 ( 0.613 1.446 0.555) 1.665 18.990 ( -0.560 -1.018 -0.496) 1.263 18.990 ( -0.560 1.018 -0.496) 1.263 ======================= Grid point 99 (42/63) ======================= q-point: (-0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.655 ( -1.181 -0.867 -0.055) 1.467 1.655 ( 1.150 -0.857 -0.055) 1.435 1.655 ( -1.150 0.857 -0.055) 1.435 1.655 ( 1.181 0.867 -0.055) 1.467 1.818 ( -1.762 -2.966 2.239) 4.113 1.818 ( 1.736 -2.962 2.239) 4.099 1.818 ( -1.736 2.962 2.239) 4.099 1.818 ( 1.762 2.966 2.239) 4.113 2.112 ( -2.594 -7.974 4.125) 9.345 2.112 ( 2.277 -7.949 4.125) 9.241 2.112 ( -2.277 7.949 4.125) 9.241 2.112 ( 2.594 7.974 4.125) 9.345 2.253 ( -3.068 -2.893 -1.511) 4.480 2.253 ( 1.558 -2.573 -1.511) 3.366 2.253 ( -1.558 2.574 -1.511) 3.366 2.253 ( 3.068 2.893 -1.511) 4.480 2.619 ( -1.404 -0.766 -7.437) 7.607 2.619 ( 0.043 -0.307 -7.437) 7.444 2.619 ( -0.043 0.307 -7.437) 7.444 2.619 ( 1.404 0.766 -7.437) 7.607 3.070 ( -2.534 -2.536 0.303) 3.598 3.070 ( 2.465 -2.519 0.303) 3.538 3.070 ( -2.465 2.519 0.303) 3.538 3.070 ( 2.534 2.536 0.303) 3.598 3.179 ( -1.158 -6.774 2.825) 7.430 3.179 ( 0.878 -6.763 2.825) 7.382 3.179 ( -0.878 6.763 2.825) 7.382 3.179 ( 1.158 6.774 2.825) 7.430 3.420 ( -1.976 -3.547 1.350) 4.279 3.420 ( 1.933 -3.541 1.350) 4.254 3.420 ( -1.933 3.541 1.350) 4.254 3.420 ( 1.976 3.547 1.350) 4.279 3.530 ( -1.207 -2.455 0.358) 2.759 3.530 ( 1.194 -2.453 0.358) 2.752 3.530 ( -1.194 2.453 0.358) 2.752 3.530 ( 1.207 2.455 0.358) 2.759 3.859 ( -2.590 -5.523 -2.536) 6.606 3.859 ( 2.450 -5.507 -2.536) 6.539 3.859 ( -2.450 5.507 -2.536) 6.539 3.859 ( 2.590 5.523 -2.536) 6.606 4.312 ( -3.005 -4.783 0.794) 5.704 4.312 ( -1.546 -4.606 0.794) 4.923 4.312 ( 1.546 4.606 0.794) 4.923 4.312 ( 3.005 4.783 0.794) 5.704 4.530 ( -0.435 -1.544 -0.013) 1.605 4.530 ( 0.429 -1.544 -0.013) 1.602 4.530 ( -0.429 1.544 -0.013) 1.603 4.530 ( 0.435 1.544 -0.013) 1.605 5.068 ( -0.876 -1.492 -0.022) 1.730 5.068 ( 0.874 -1.492 -0.022) 1.729 5.068 ( -0.874 1.492 -0.022) 1.729 5.068 ( 0.876 1.492 -0.022) 1.730 5.648 ( -1.967 -1.738 0.804) 2.745 5.648 ( 1.703 -1.667 0.804) 2.515 5.648 ( -1.703 1.667 0.804) 2.515 5.648 ( 1.967 1.738 0.804) 2.745 5.954 ( -0.644 -0.893 -0.638) 1.273 5.954 ( 0.129 -0.836 -0.638) 1.059 5.954 ( -0.129 0.836 -0.638) 1.059 5.954 ( 0.644 0.893 -0.638) 1.273 8.213 ( -0.013 -2.649 0.076) 2.650 8.213 ( 0.012 -2.649 0.076) 2.650 8.213 ( -0.012 2.649 0.076) 2.650 8.213 ( 0.013 2.649 0.076) 2.650 11.054 ( -0.399 -14.308 -0.054) 14.313 11.054 ( 0.390 -14.308 -0.054) 14.313 11.054 ( -0.390 14.308 -0.054) 14.313 11.054 ( 0.399 14.308 -0.054) 14.313 13.273 ( -0.658 -3.641 0.363) 3.717 13.273 ( 0.592 -3.638 0.363) 3.703 13.273 ( -0.592 3.638 0.363) 3.704 13.273 ( 0.658 3.641 0.363) 3.718 15.851 ( -2.475 -13.549 -1.227) 13.828 15.851 ( 2.367 -13.545 -1.227) 13.804 15.851 ( -2.367 13.545 -1.227) 13.805 15.851 ( 2.475 13.550 -1.227) 13.828 17.152 ( -0.165 -16.798 0.834) 16.819 17.152 ( -0.005 -16.797 0.834) 16.818 17.152 ( 0.005 16.797 0.834) 16.818 17.152 ( 0.165 16.798 0.834) 16.819 18.976 ( -0.826 -1.209 0.028) 1.464 18.976 ( 0.817 -1.208 0.028) 1.458 18.976 ( -0.817 1.208 0.028) 1.458 18.976 ( 0.826 1.209 0.028) 1.464 ======================= Grid point 130 (43/63) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.677 ( 0.000 0.000 -7.283) 7.283 0.677 ( 0.000 0.000 7.283) 7.283 0.718 ( 0.000 0.000 -15.809) 15.809 0.718 ( 0.000 0.000 15.809) 15.809 0.942 ( 0.000 0.000 -0.922) 0.922 0.942 ( 0.000 0.000 0.922) 0.922 1.200 ( 0.000 0.000 -9.783) 9.783 1.200 ( 0.000 0.000 9.783) 9.783 1.441 ( 0.000 0.000 -22.700) 22.700 1.441 ( 0.000 0.000 22.700) 22.700 1.493 ( 0.000 0.000 -0.018) 0.018 1.493 ( 0.000 0.000 0.018) 0.018 1.763 ( 0.000 0.000 -1.482) 1.482 1.763 ( 0.000 0.000 1.482) 1.482 1.825 ( 0.000 0.000 -1.559) 1.559 1.825 ( 0.000 0.000 1.559) 1.559 1.969 ( 0.000 0.000 -1.390) 1.390 1.969 ( 0.000 0.000 1.390) 1.390 2.249 ( 0.000 0.000 -10.727) 10.727 2.249 ( 0.000 0.000 10.727) 10.727 2.352 ( 0.000 0.000 -0.942) 0.942 2.352 ( 0.000 0.000 0.942) 0.942 2.355 ( 0.000 0.000 -0.419) 0.419 2.355 ( 0.000 0.000 0.419) 0.419 2.671 ( 0.000 0.000 -0.591) 0.591 2.671 ( 0.000 0.000 0.591) 0.591 2.802 ( 0.000 0.000 -0.376) 0.376 2.802 ( 0.000 0.000 0.376) 0.376 2.866 ( 0.000 0.000 -0.155) 0.155 2.866 ( 0.000 0.000 0.155) 0.155 2.906 ( 0.000 0.000 -2.857) 2.857 2.906 ( 0.000 0.000 2.857) 2.857 3.017 ( 0.000 0.000 -1.199) 1.199 3.017 ( 0.000 0.000 1.199) 1.199 3.343 ( 0.000 0.000 -0.419) 0.419 3.343 ( 0.000 0.000 0.419) 0.419 3.748 ( 0.000 0.000 -0.124) 0.124 3.748 ( 0.000 0.000 0.124) 0.124 3.833 ( 0.000 0.000 -6.263) 6.263 3.833 ( 0.000 0.000 6.263) 6.263 3.864 ( 0.000 0.000 -0.465) 0.465 3.864 ( 0.000 0.000 0.465) 0.465 3.942 ( 0.000 0.000 -0.550) 0.550 3.942 ( 0.000 0.000 0.550) 0.550 4.004 ( 0.000 0.000 -2.271) 2.271 4.004 ( 0.000 0.000 2.271) 2.271 4.082 ( 0.000 0.000 -2.621) 2.621 4.082 ( 0.000 0.000 2.621) 2.621 4.648 ( 0.000 0.000 -0.991) 0.991 4.648 ( 0.000 0.000 0.991) 0.991 5.040 ( 0.000 0.000 -3.995) 3.995 5.040 ( 0.000 0.000 3.995) 3.995 5.157 ( 0.000 0.000 -0.048) 0.048 5.157 ( 0.000 0.000 0.048) 0.048 5.313 ( 0.000 0.000 -6.793) 6.793 5.313 ( 0.000 0.000 6.793) 6.793 5.742 ( 0.000 0.000 -0.315) 0.315 5.742 ( 0.000 0.000 0.315) 0.315 5.789 ( 0.000 0.000 -3.418) 3.418 5.789 ( 0.000 0.000 3.418) 3.418 8.920 ( 0.000 0.000 -4.797) 4.797 8.920 ( 0.000 0.000 4.797) 4.797 9.483 ( 0.000 0.000 -3.858) 3.858 9.483 ( 0.000 0.000 3.858) 3.858 11.530 ( 0.000 0.000 -0.438) 0.438 11.530 ( 0.000 0.000 0.438) 0.438 11.820 ( 0.000 0.000 -0.808) 0.808 11.820 ( 0.000 0.000 0.808) 0.808 12.459 ( 0.000 0.000 -1.254) 1.254 12.459 ( 0.000 0.000 1.254) 1.254 12.912 ( 0.000 0.000 -0.337) 0.337 12.912 ( 0.000 0.000 0.337) 0.337 14.350 ( 0.000 0.000 -0.105) 0.105 14.350 ( 0.000 0.000 0.105) 0.105 14.659 ( 0.000 0.000 -7.597) 7.597 14.659 ( 0.000 0.000 7.597) 7.597 17.328 ( 0.000 0.000 -23.546) 23.546 17.328 ( 0.000 0.000 23.546) 23.546 18.658 ( 0.000 0.000 -2.729) 2.729 18.658 ( 0.000 0.000 2.729) 2.729 19.475 ( 0.000 0.000 -1.074) 1.074 19.475 ( 0.000 0.000 1.074) 1.074 20.073 ( 0.000 0.000 -5.108) 5.108 20.073 ( 0.000 0.000 5.108) 5.108 ======================= Grid point 132 (44/63) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.676 ( -0.092 0.000 -5.091) 5.091 0.676 ( -0.092 0.000 5.091) 5.091 0.802 ( 7.716 0.000 -12.006) 14.271 0.802 ( 7.716 0.000 12.006) 14.271 0.948 ( 0.518 0.000 -0.737) 0.900 0.948 ( 0.518 0.000 0.737) 0.900 1.130 ( -6.565 0.000 -11.222) 13.001 1.130 ( -6.565 0.000 11.222) 13.001 1.491 ( -0.123 0.000 -0.093) 0.154 1.491 ( -0.123 0.000 0.093) 0.154 1.497 ( 5.230 0.000 -18.850) 19.562 1.497 ( 5.230 0.000 18.850) 19.562 1.731 ( -2.208 0.000 -3.991) 4.561 1.731 ( -2.208 0.000 3.991) 4.561 1.804 ( -3.110 0.000 -0.606) 3.169 1.804 ( -3.110 0.000 0.606) 3.169 2.003 ( 3.742 0.000 -1.321) 3.968 2.003 ( 3.742 0.000 1.321) 3.968 2.214 ( -3.849 0.000 -11.067) 11.717 2.214 ( -3.849 0.000 11.067) 11.717 2.352 ( 0.013 0.000 -0.667) 0.667 2.352 ( 0.013 0.000 0.667) 0.667 2.364 ( 0.821 0.000 -1.698) 1.886 2.364 ( 0.821 0.000 1.698) 1.886 2.665 ( -0.422 0.000 -1.585) 1.640 2.665 ( -0.422 0.000 1.585) 1.640 2.793 ( -0.660 0.000 -0.229) 0.698 2.793 ( -0.660 0.000 0.229) 0.698 2.873 ( 0.500 0.000 -0.073) 0.505 2.873 ( 0.500 0.000 0.073) 0.505 2.885 ( -1.172 0.000 -2.252) 2.538 2.885 ( -1.172 0.000 2.252) 2.538 3.050 ( 2.245 0.000 -4.621) 5.137 3.050 ( 2.245 0.000 4.621) 5.137 3.343 ( 0.005 0.000 -0.296) 0.296 3.343 ( 0.005 0.000 0.296) 0.296 3.748 ( 0.000 0.000 -0.087) 0.087 3.748 ( 0.000 0.000 0.087) 0.087 3.803 ( -1.406 0.000 -4.452) 4.669 3.803 ( -1.406 0.000 4.452) 4.669 3.865 ( 0.115 0.000 -0.340) 0.359 3.865 ( 0.115 0.000 0.340) 0.359 3.939 ( -5.787 0.000 -4.389) 7.263 3.939 ( -5.787 0.000 4.389) 7.263 3.941 ( -0.085 0.000 -0.400) 0.409 3.941 ( -0.085 0.000 0.400) 0.409 4.078 ( -0.522 0.000 -2.390) 2.446 4.078 ( -0.522 0.000 2.390) 2.446 4.627 ( -1.369 0.000 -0.893) 1.635 4.627 ( -1.369 0.000 0.893) 1.635 5.059 ( 2.581 0.000 -3.663) 4.481 5.059 ( 2.581 0.000 3.663) 4.481 5.242 ( 2.796 0.000 -4.136) 4.993 5.242 ( 2.796 0.000 4.136) 4.993 5.384 ( 9.142 0.000 -2.019) 9.362 5.384 ( 9.142 0.000 2.019) 9.362 5.723 ( -3.231 0.000 -0.738) 3.315 5.723 ( -3.231 0.000 0.738) 3.315 5.766 ( -1.088 0.000 -2.411) 2.645 5.766 ( -1.088 0.000 2.411) 2.645 8.865 ( -4.164 0.000 -4.159) 5.885 8.865 ( -4.164 0.000 4.159) 5.885 9.526 ( 3.113 0.000 -2.856) 4.225 9.526 ( 3.113 0.000 2.856) 4.225 11.530 ( -0.001 0.000 -0.309) 0.309 11.530 ( -0.001 0.000 0.309) 0.309 11.821 ( 0.114 0.000 -0.654) 0.663 11.821 ( 0.114 0.000 0.654) 0.663 12.459 ( 0.008 0.000 -0.887) 0.887 12.459 ( 0.008 0.000 0.887) 0.887 12.912 ( -0.006 0.000 -0.239) 0.239 12.912 ( -0.006 0.000 0.239) 0.239 14.350 ( 0.000 0.000 -0.074) 0.074 14.350 ( 0.000 0.000 0.074) 0.074 14.653 ( -0.494 0.000 -5.419) 5.442 14.653 ( -0.494 0.000 5.419) 5.442 17.305 ( -2.120 0.000 -18.170) 18.293 17.305 ( -2.120 0.000 18.170) 18.293 18.391 ( -17.881 0.000 -8.198) 19.670 18.391 ( -17.881 0.000 8.198) 19.670 19.641 ( 10.738 0.000 -6.833) 12.727 19.641 ( 10.738 0.000 6.833) 12.727 20.042 ( -2.857 0.000 -5.225) 5.955 20.042 ( -2.857 0.000 5.225) 5.955 ======================= Grid point 134 (45/63) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.675 ( 0.000 0.000 -0.000) 0.000 0.675 ( 0.000 0.000 0.000) 0.000 0.939 ( 0.000 0.000 -0.000) 0.000 0.939 ( 0.000 0.000 0.000) 0.000 0.954 ( -0.000 0.000 0.000) 0.000 0.954 ( 0.000 0.000 0.000) 0.000 1.006 ( -0.000 0.000 -0.000) 0.000 1.006 ( -0.000 0.000 0.000) 0.000 1.490 ( 0.000 0.000 0.000) 0.000 1.490 ( 0.000 0.000 0.000) 0.000 1.576 ( 0.000 0.000 0.000) 0.000 1.576 ( 0.000 0.000 0.000) 0.000 1.718 ( -0.000 0.000 -0.000) 0.000 1.718 ( 0.000 0.000 0.000) 0.000 1.736 ( 0.000 0.000 -0.000) 0.000 1.736 ( 0.000 0.000 0.000) 0.000 2.074 ( -0.000 0.000 0.000) 0.000 2.074 ( 0.000 0.000 0.000) 0.000 2.140 ( 0.000 0.000 -0.000) 0.000 2.140 ( 0.000 0.000 -0.000) 0.000 2.352 ( -0.000 0.000 0.000) 0.000 2.352 ( 0.000 0.000 0.000) 0.000 2.373 ( 0.000 0.000 0.000) 0.000 2.373 ( 0.000 0.000 0.000) 0.000 2.661 ( 0.000 0.000 0.000) 0.000 2.661 ( 0.000 0.000 0.000) 0.000 2.785 ( 0.000 0.000 0.000) 0.000 2.785 ( 0.000 0.000 0.000) 0.000 2.875 ( -0.000 0.000 0.000) 0.000 2.875 ( 0.000 0.000 0.000) 0.000 2.879 ( 0.000 0.000 0.000) 0.000 2.879 ( 0.000 0.000 0.000) 0.000 3.073 ( 0.000 0.000 0.000) 0.000 3.073 ( 0.000 0.000 0.000) 0.000 3.343 ( 0.000 0.000 0.000) 0.000 3.343 ( 0.000 0.000 0.000) 0.000 3.748 ( 0.000 0.000 0.000) 0.000 3.748 ( 0.000 0.000 0.000) 0.000 3.815 ( -0.000 0.000 0.000) 0.000 3.815 ( 0.000 0.000 0.000) 0.000 3.846 ( 0.000 0.000 -0.000) 0.000 3.846 ( 0.000 0.000 0.000) 0.000 3.867 ( 0.000 0.000 0.000) 0.000 3.867 ( 0.000 0.000 0.000) 0.000 3.940 ( 0.000 0.000 -0.000) 0.000 3.940 ( 0.000 0.000 0.000) 0.000 4.071 ( 0.000 0.000 0.000) 0.000 4.071 ( 0.000 0.000 0.000) 0.000 4.614 ( 0.000 0.000 0.000) 0.000 4.614 ( 0.000 0.000 0.000) 0.000 5.095 ( 0.000 0.000 -0.000) 0.000 5.095 ( 0.000 0.000 0.000) 0.000 5.255 ( 0.000 0.000 -0.000) 0.000 5.255 ( 0.000 0.000 0.000) 0.000 5.542 ( -0.000 0.000 0.000) 0.000 5.542 ( 0.000 0.000 0.000) 0.000 5.636 ( 0.000 0.000 0.000) 0.000 5.636 ( 0.000 0.000 0.000) 0.000 5.761 ( 0.000 0.000 0.000) 0.000 5.761 ( 0.000 0.000 0.000) 0.000 8.818 ( 0.000 0.000 0.000) 0.000 8.818 ( 0.000 0.000 0.000) 0.000 9.560 ( 0.000 0.000 0.000) 0.000 9.560 ( 0.000 0.000 0.000) 0.000 11.529 ( 0.000 0.000 0.000) 0.000 11.529 ( 0.000 0.000 0.000) 0.000 11.822 ( 0.000 0.000 0.000) 0.000 11.822 ( 0.000 0.000 0.000) 0.000 12.460 ( 0.000 0.000 -0.000) 0.000 12.460 ( 0.000 0.000 0.000) 0.000 12.912 ( 0.000 0.000 0.000) 0.000 12.912 ( 0.000 0.000 0.000) 0.000 14.350 ( 0.000 0.000 0.000) 0.000 14.350 ( 0.000 0.000 0.000) 0.000 14.647 ( 0.000 0.000 0.000) 0.000 14.647 ( 0.000 0.000 0.000) 0.000 17.276 ( 0.000 0.000 0.000) 0.000 17.276 ( 0.000 0.000 0.000) 0.000 18.206 ( 0.000 0.000 0.000) 0.000 18.206 ( 0.000 0.000 0.000) 0.000 19.757 ( 0.000 0.000 0.000) 0.000 19.757 ( 0.000 0.000 0.000) 0.000 20.001 ( 0.000 0.000 0.000) 0.000 20.001 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 140 (46/63) ======================= q-point: ( 0.00 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.686 ( 0.000 6.492 -9.088) 11.168 0.686 ( 0.000 6.492 9.088) 11.168 0.984 ( 0.000 19.580 -3.138) 19.830 0.984 ( 0.000 19.580 3.138) 19.830 1.038 ( 0.000 5.851 -2.897) 6.529 1.038 ( 0.000 5.851 2.897) 6.529 1.311 ( 0.000 8.855 -6.601) 11.045 1.311 ( 0.000 8.855 6.601) 11.045 1.484 ( 0.000 7.913 -18.743) 20.345 1.484 ( 0.000 7.913 18.743) 20.345 1.700 ( 0.000 14.381 -0.465) 14.388 1.700 ( 0.000 14.381 0.465) 14.388 1.736 ( 0.000 -1.074 -0.975) 1.451 1.736 ( 0.000 -1.074 0.975) 1.451 1.818 ( 0.000 -0.349 -2.100) 2.129 1.818 ( 0.000 -0.349 2.100) 2.129 1.963 ( 0.000 0.658 -2.184) 2.281 1.963 ( 0.000 0.658 2.184) 2.281 2.175 ( 0.000 -4.752 -4.384) 6.465 2.175 ( 0.000 -4.752 4.384) 6.465 2.372 ( 0.000 3.991 -2.163) 4.540 2.372 ( 0.000 3.991 2.163) 4.540 2.453 ( 0.000 6.022 -1.060) 6.114 2.453 ( 0.000 6.022 1.060) 6.114 2.753 ( 0.000 6.861 -3.328) 7.625 2.753 ( 0.000 6.861 3.328) 7.625 2.796 ( 0.000 0.483 -1.039) 1.146 2.796 ( 0.000 0.483 1.039) 1.146 2.895 ( 0.000 1.578 -1.346) 2.074 2.895 ( 0.000 1.578 1.346) 2.074 2.962 ( 0.000 7.305 -1.158) 7.397 2.962 ( 0.000 7.305 1.158) 7.397 3.065 ( 0.000 4.885 -2.221) 5.366 3.065 ( 0.000 4.885 2.221) 5.366 3.472 ( 0.000 10.404 -0.047) 10.404 3.472 ( 0.000 10.404 0.047) 10.404 3.774 ( 0.000 -1.625 -5.694) 5.921 3.774 ( 0.000 -1.625 5.694) 5.921 3.792 ( 0.000 -0.407 -1.474) 1.529 3.792 ( 0.000 -0.407 1.474) 1.529 3.965 ( 0.000 5.857 -1.146) 5.968 3.965 ( 0.000 5.857 1.146) 5.968 4.012 ( 0.000 2.341 -3.473) 4.188 4.012 ( 0.000 2.341 3.473) 4.188 4.066 ( 0.000 6.002 -1.935) 6.306 4.066 ( 0.000 6.002 1.935) 6.306 4.125 ( 0.000 10.955 -3.027) 11.365 4.125 ( 0.000 10.955 3.027) 11.365 4.634 ( 0.000 -1.032 -0.746) 1.273 4.634 ( 0.000 -1.032 0.746) 1.273 5.040 ( 0.000 0.119 -4.111) 4.113 5.040 ( 0.000 0.119 4.111) 4.113 5.125 ( 0.000 -3.244 -0.646) 3.308 5.125 ( 0.000 -3.244 0.646) 3.308 5.292 ( 0.000 -1.521 -7.204) 7.363 5.292 ( 0.000 -1.521 7.204) 7.363 5.722 ( 0.000 -2.156 -0.407) 2.194 5.722 ( 0.000 -2.156 0.407) 2.194 5.760 ( 0.000 -1.890 -3.202) 3.718 5.760 ( 0.000 -1.890 3.202) 3.718 8.784 ( 0.000 -11.296 -1.297) 11.370 8.784 ( 0.000 -11.296 1.297) 11.370 9.288 ( 0.000 -13.636 -3.809) 14.158 9.288 ( 0.000 -13.636 3.809) 14.158 11.558 ( 0.000 -11.937 -3.110) 12.335 11.558 ( 0.000 -11.937 3.110) 12.335 12.345 ( 0.000 48.937 -7.999) 49.587 12.345 ( 0.000 48.937 7.999) 49.587 12.646 ( 0.000 18.127 -3.334) 18.431 12.646 ( 0.000 18.127 3.334) 18.431 13.066 ( 0.000 13.754 -2.239) 13.935 13.066 ( 0.000 13.754 2.239) 13.935 13.930 ( 0.000 -27.452 -2.532) 27.568 13.930 ( 0.000 -27.452 2.532) 27.568 15.004 ( 0.000 20.739 -5.379) 21.425 15.004 ( 0.000 20.739 5.379) 21.425 17.277 ( 0.000 -4.779 -19.300) 19.883 17.277 ( 0.000 -4.779 19.300) 19.883 18.536 ( 0.000 -10.569 -2.746) 10.920 18.536 ( 0.000 -10.569 2.746) 10.920 19.416 ( 0.000 -5.366 -0.394) 5.380 19.416 ( 0.000 -5.366 0.394) 5.380 19.894 ( 0.000 -14.140 -8.152) 16.322 19.894 ( 0.000 -14.140 8.152) 16.322 ======================= Grid point 142 (47/63) ======================= q-point: ( 0.25 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.740 ( 5.217 5.859 -5.801) 9.757 0.740 ( 5.217 5.859 5.801) 9.757 0.960 ( -3.331 13.330 -6.472) 15.188 0.960 ( -3.331 13.330 6.472) 15.188 1.036 ( 0.225 9.662 -7.461) 12.209 1.036 ( 0.225 9.662 7.461) 12.209 1.294 ( -1.327 11.872 -5.161) 13.013 1.294 ( -1.327 11.872 5.161) 13.013 1.520 ( 3.691 5.467 -14.786) 16.190 1.520 ( 3.691 5.467 14.786) 16.190 1.676 ( -2.352 10.715 -0.489) 10.981 1.676 ( -2.352 10.715 0.489) 10.981 1.717 ( -1.160 1.437 -1.429) 2.335 1.717 ( -1.160 1.437 1.429) 2.335 1.794 ( -2.272 0.246 -1.383) 2.671 1.794 ( -2.272 0.246 1.383) 2.671 2.003 ( 3.511 0.729 -0.707) 3.655 2.003 ( 3.511 0.729 0.707) 3.655 2.168 ( -1.503 -3.009 -5.952) 6.836 2.168 ( -1.503 -3.009 5.952) 6.836 2.360 ( -0.515 3.096 -1.321) 3.405 2.360 ( -0.515 3.096 1.321) 3.405 2.454 ( -0.063 5.834 -1.298) 5.977 2.454 ( -0.063 5.834 1.298) 5.977 2.744 ( -0.631 8.298 -2.467) 8.680 2.744 ( -0.631 8.298 2.467) 8.680 2.792 ( -0.167 -0.027 -1.074) 1.087 2.792 ( -0.167 -0.027 1.074) 1.087 2.863 ( -2.370 0.198 -1.295) 2.708 2.863 ( -2.370 0.198 1.295) 2.708 2.990 ( 2.357 8.676 -1.292) 9.083 2.990 ( 2.357 8.676 1.292) 9.083 3.096 ( 2.028 4.749 -4.164) 6.633 3.096 ( 2.028 4.749 4.164) 6.633 3.479 ( 0.742 10.986 -0.170) 11.013 3.479 ( 0.742 10.986 0.170) 11.013 3.744 ( -0.880 -2.085 -4.370) 4.922 3.744 ( -0.880 -2.085 4.370) 4.922 3.817 ( 0.001 -0.630 -2.727) 2.799 3.817 ( 0.001 -0.630 2.727) 2.799 3.927 ( -2.740 4.971 -1.829) 5.963 3.927 ( -2.740 4.971 1.829) 5.963 4.006 ( -0.589 3.820 -3.384) 5.137 4.006 ( -0.589 3.820 3.384) 5.137 4.041 ( -1.864 8.987 -1.245) 9.262 4.041 ( -1.864 8.987 1.245) 9.262 4.117 ( -0.612 9.549 -1.446) 9.678 4.117 ( -0.612 9.549 1.446) 9.678 4.615 ( -1.309 -0.859 -0.835) 1.774 4.615 ( -1.309 -0.859 0.835) 1.774 5.047 ( 1.696 -1.172 -3.509) 4.070 5.047 ( 1.696 -1.172 3.509) 4.070 5.203 ( 3.259 -3.718 -3.141) 5.857 5.203 ( 3.259 -3.718 3.141) 5.857 5.346 ( 6.850 -2.770 -3.471) 8.163 5.346 ( 6.850 -2.770 3.471) 8.163 5.690 ( -3.803 -2.916 -0.800) 4.858 5.690 ( -3.803 -2.916 0.800) 4.858 5.749 ( -0.487 -0.971 -1.555) 1.897 5.749 ( -0.487 -0.971 1.555) 1.897 8.750 ( -2.617 -9.799 -2.346) 10.411 8.750 ( -2.617 -9.799 2.346) 10.411 9.318 ( 2.276 -14.761 -2.899) 15.214 9.318 ( 2.276 -14.761 2.899) 15.214 11.559 ( 0.076 -11.669 -2.202) 11.875 11.559 ( 0.076 -11.669 2.202) 11.875 12.349 ( 0.404 50.927 -6.009) 51.281 12.349 ( 0.404 50.927 6.009) 51.281 12.625 ( -1.734 15.307 -2.162) 15.556 12.625 ( -1.734 15.307 2.162) 15.556 13.072 ( 0.432 14.384 -1.699) 14.491 13.072 ( 0.432 14.384 1.699) 14.491 13.929 ( -0.160 -27.630 -1.841) 27.692 13.929 ( -0.160 -27.630 1.841) 27.692 14.998 ( -0.487 20.629 -3.892) 20.999 14.998 ( -0.487 20.629 3.892) 20.999 17.258 ( -1.726 -4.408 -14.569) 15.318 17.258 ( -1.726 -4.408 14.569) 15.318 18.331 ( -14.257 -5.356 -8.258) 17.325 18.331 ( -14.257 -5.356 8.258) 17.325 19.564 ( 10.575 -7.323 -6.576) 14.447 19.564 ( 10.575 -7.323 6.576) 14.447 19.865 ( -2.928 -14.110 -8.073) 16.518 19.865 ( -2.928 -14.110 8.073) 16.518 ======================= Grid point 144 (48/63) ======================= q-point: (-0.50 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.849 ( -0.000 11.151 -0.000) 11.151 0.849 ( 0.000 11.151 0.000) 11.151 0.867 ( -0.000 2.250 0.000) 2.250 0.867 ( 0.000 2.250 0.000) 2.250 1.042 ( 0.000 12.486 0.000) 12.486 1.042 ( 0.000 12.486 0.000) 12.486 1.279 ( 0.000 14.357 0.000) 14.357 1.279 ( 0.000 14.357 0.000) 14.357 1.593 ( -0.000 1.481 0.000) 1.481 1.593 ( 0.000 1.481 0.000) 1.481 1.621 ( 0.000 9.578 0.000) 9.578 1.621 ( 0.000 9.578 0.000) 9.578 1.714 ( 0.000 0.433 -0.000) 0.433 1.714 ( 0.000 0.433 0.000) 0.433 1.758 ( 0.000 4.289 0.000) 4.289 1.758 ( 0.000 4.289 0.000) 4.289 2.058 ( 0.000 -0.883 0.000) 0.883 2.058 ( 0.000 -0.883 0.000) 0.883 2.129 ( 0.000 0.479 -0.000) 0.479 2.129 ( 0.000 0.479 0.000) 0.479 2.360 ( 0.000 1.732 0.000) 1.732 2.360 ( 0.000 1.732 0.000) 1.732 2.451 ( 0.000 5.805 0.000) 5.805 2.451 ( 0.000 5.805 0.000) 5.805 2.737 ( 0.000 9.380 0.000) 9.380 2.737 ( 0.000 9.380 0.000) 9.380 2.792 ( 0.000 0.212 0.000) 0.212 2.792 ( 0.000 0.212 0.000) 0.212 2.836 ( 0.000 -1.442 0.000) 1.442 2.836 ( 0.000 -1.442 0.000) 1.442 3.019 ( 0.000 10.053 -0.000) 10.053 3.019 ( 0.000 10.053 0.000) 10.053 3.115 ( 0.000 4.348 0.000) 4.348 3.115 ( 0.000 4.348 0.000) 4.348 3.490 ( 0.000 11.908 0.000) 11.908 3.490 ( 0.000 11.908 0.000) 11.908 3.757 ( -0.000 -2.951 0.000) 2.951 3.757 ( 0.000 -2.951 0.000) 2.951 3.779 ( 0.000 -2.512 -0.000) 2.512 3.779 ( 0.000 -2.512 0.000) 2.512 3.910 ( 0.000 9.883 0.000) 9.883 3.910 ( 0.000 9.883 0.000) 9.883 3.994 ( 0.000 -2.084 0.000) 2.084 3.994 ( 0.000 -2.084 0.000) 2.084 4.023 ( 0.000 14.287 -0.000) 14.287 4.023 ( 0.000 14.287 0.000) 14.287 4.110 ( 0.000 8.785 0.000) 8.785 4.110 ( 0.000 8.785 0.000) 8.785 4.602 ( 0.000 -0.824 0.000) 0.824 4.602 ( 0.000 -0.824 0.000) 0.824 5.072 ( 0.000 -2.219 -0.000) 2.219 5.072 ( 0.000 -2.219 0.000) 2.219 5.222 ( 0.000 -3.042 -0.000) 3.042 5.222 ( 0.000 -3.042 0.000) 3.042 5.464 ( -0.000 -6.206 -0.000) 6.206 5.464 ( 0.000 -6.206 0.000) 6.206 5.616 ( 0.000 -1.563 0.000) 1.563 5.616 ( 0.000 -1.563 0.000) 1.563 5.746 ( 0.000 -0.830 0.000) 0.830 5.746 ( 0.000 -0.830 0.000) 0.830 8.720 ( 0.000 -8.622 0.000) 8.622 8.720 ( 0.000 -8.622 0.000) 8.622 9.344 ( 0.000 -15.589 0.000) 15.589 9.344 ( 0.000 -15.589 0.000) 15.589 11.559 ( 0.000 -11.402 0.000) 11.402 11.559 ( 0.000 -11.402 0.000) 11.402 12.355 ( 0.000 53.360 0.000) 53.360 12.355 ( 0.000 53.360 0.000) 53.360 12.604 ( 0.000 12.100 0.000) 12.100 12.604 ( 0.000 12.100 0.000) 12.100 13.077 ( 0.000 14.933 0.000) 14.933 13.077 ( 0.000 14.933 0.000) 14.933 13.927 ( 0.000 -27.807 0.000) 27.807 13.927 ( 0.000 -27.807 0.000) 27.807 14.992 ( 0.000 20.512 0.000) 20.512 14.992 ( 0.000 20.512 0.000) 20.512 17.235 ( 0.000 -3.894 0.000) 3.894 17.235 ( 0.000 -3.894 0.000) 3.894 18.180 ( 0.000 -2.373 0.000) 2.373 18.180 ( 0.000 -2.373 0.000) 2.373 19.695 ( -0.000 -5.809 0.000) 5.809 19.695 ( 0.000 -5.809 0.000) 5.809 19.811 ( 0.000 -16.038 0.000) 16.038 19.811 ( 0.000 -16.038 0.000) 16.038 ======================= Grid point 150 (49/63) ======================= q-point: ( 0.00 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.942 ( 0.000 16.596 -11.569) 20.230 0.942 ( 0.000 16.596 11.569) 20.230 1.194 ( 0.000 9.778 -2.014) 9.983 1.194 ( 0.000 9.778 2.014) 9.983 1.384 ( 0.000 17.064 -1.932) 17.173 1.384 ( 0.000 17.064 1.932) 17.173 1.474 ( 0.000 8.947 -4.611) 10.066 1.474 ( 0.000 8.947 4.611) 10.066 1.632 ( 0.000 2.612 -5.067) 5.700 1.632 ( 0.000 2.612 5.067) 5.700 1.810 ( 0.000 3.173 -1.224) 3.401 1.810 ( 0.000 3.173 1.224) 3.401 1.828 ( 0.000 4.092 -3.925) 5.670 1.828 ( 0.000 4.092 3.925) 5.670 1.917 ( 0.000 5.913 -1.366) 6.068 1.917 ( 0.000 5.913 1.366) 6.068 2.030 ( 0.000 6.433 -2.074) 6.759 2.030 ( 0.000 6.433 2.074) 6.759 2.209 ( 0.000 10.122 -0.962) 10.167 2.209 ( 0.000 10.122 0.962) 10.167 2.547 ( 0.000 9.852 -4.076) 10.662 2.547 ( 0.000 9.852 4.076) 10.662 2.576 ( 0.000 9.632 -2.789) 10.028 2.576 ( 0.000 9.632 2.789) 10.028 2.752 ( 0.000 -0.369 -2.254) 2.284 2.752 ( 0.000 -0.369 2.254) 2.284 2.859 ( 0.000 1.684 -1.890) 2.532 2.859 ( 0.000 1.684 1.890) 2.532 3.120 ( 0.000 11.742 -0.488) 11.752 3.120 ( 0.000 11.742 0.488) 11.752 3.135 ( 0.000 13.161 -1.041) 13.202 3.135 ( 0.000 13.161 1.041) 13.202 3.206 ( 0.000 8.893 -2.467) 9.229 3.206 ( 0.000 8.893 2.467) 9.229 3.584 ( 0.000 -1.301 -2.527) 2.842 3.584 ( 0.000 -1.301 2.527) 2.842 3.716 ( 0.000 -4.828 -3.123) 5.751 3.716 ( 0.000 -4.828 3.123) 5.751 3.871 ( 0.000 8.554 -3.887) 9.396 3.871 ( 0.000 8.554 3.887) 9.396 3.947 ( 0.000 -0.267 -6.760) 6.765 3.947 ( 0.000 -0.267 6.760) 6.765 4.138 ( 0.000 5.477 -1.970) 5.820 4.138 ( 0.000 5.477 1.970) 5.820 4.301 ( 0.000 12.994 -1.483) 13.078 4.301 ( 0.000 12.994 1.483) 13.078 4.399 ( 0.000 13.060 -0.366) 13.065 4.399 ( 0.000 13.060 0.366) 13.065 4.639 ( 0.000 3.033 -0.965) 3.183 4.639 ( 0.000 3.033 0.965) 3.183 5.022 ( 0.000 -6.221 -2.235) 6.610 5.022 ( 0.000 -6.221 2.235) 6.610 5.053 ( 0.000 1.435 -3.611) 3.886 5.053 ( 0.000 1.435 3.611) 3.886 5.281 ( 0.000 0.979 -7.163) 7.230 5.281 ( 0.000 0.979 7.163) 7.230 5.668 ( 0.000 -1.924 -2.239) 2.952 5.668 ( 0.000 -1.924 2.239) 2.952 5.744 ( 0.000 0.381 -1.418) 1.469 5.744 ( 0.000 0.381 1.418) 1.469 8.539 ( 0.000 -11.456 -1.016) 11.501 8.539 ( 0.000 -11.456 1.016) 11.501 9.002 ( 0.000 -14.118 -1.190) 14.168 9.002 ( 0.000 -14.118 1.190) 14.168 11.257 ( 0.000 -15.341 -1.435) 15.408 11.257 ( 0.000 -15.341 1.435) 15.408 12.854 ( 0.000 8.724 -1.386) 8.834 12.854 ( 0.000 8.724 1.386) 8.834 13.203 ( 0.000 14.462 -1.388) 14.529 13.203 ( 0.000 14.462 1.388) 14.529 13.284 ( 0.000 -19.574 -1.336) 19.620 13.284 ( 0.000 -19.574 1.336) 19.620 13.707 ( 0.000 38.365 -22.868) 44.664 13.707 ( 0.000 38.365 22.868) 44.664 15.413 ( 0.000 18.793 -5.242) 19.511 15.413 ( 0.000 18.793 5.242) 19.511 17.147 ( 0.000 -7.355 -10.306) 12.661 17.147 ( 0.000 -7.355 10.306) 12.661 18.296 ( 0.000 -11.502 -7.565) 13.767 18.296 ( 0.000 -11.502 7.565) 13.767 19.281 ( 0.000 -7.176 -0.731) 7.213 19.281 ( 0.000 -7.176 0.731) 7.213 19.602 ( 0.000 -13.380 -6.340) 14.806 19.602 ( 0.000 -13.380 6.340) 14.806 ======================= Grid point 152 (50/63) ======================= q-point: ( 0.25 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.972 ( 3.164 15.358 -8.803) 17.983 0.972 ( 3.164 15.358 8.803) 17.983 1.161 ( -3.705 10.619 -2.455) 11.512 1.161 ( -3.705 10.619 2.455) 11.512 1.373 ( -0.706 16.074 -3.338) 16.432 1.373 ( -0.706 16.074 3.338) 16.432 1.484 ( 0.798 8.263 -5.995) 10.240 1.484 ( 0.798 8.263 5.995) 10.240 1.614 ( -1.022 1.611 -4.891) 5.250 1.614 ( -1.022 1.611 4.891) 5.250 1.795 ( -0.901 4.975 -1.773) 5.358 1.795 ( -0.901 4.975 1.773) 5.358 1.834 ( 0.183 6.375 -3.077) 7.081 1.834 ( 0.183 6.375 3.077) 7.081 1.894 ( -2.127 5.444 -4.130) 7.156 1.894 ( -2.127 5.444 4.130) 7.156 2.058 ( 2.297 5.646 -2.142) 6.461 2.058 ( 2.297 5.646 2.142) 6.461 2.212 ( 0.142 8.927 -1.058) 8.991 2.212 ( 0.142 8.927 1.058) 8.991 2.540 ( -0.567 12.207 -3.253) 12.646 2.540 ( -0.567 12.207 3.253) 12.646 2.566 ( -0.780 7.825 -2.856) 8.366 2.566 ( -0.780 7.825 2.856) 8.366 2.765 ( 1.355 -0.338 -2.778) 3.109 2.765 ( 1.355 -0.338 2.778) 3.109 2.839 ( -1.802 0.935 -0.381) 2.065 2.839 ( -1.802 0.935 0.381) 2.065 3.055 ( -3.432 13.766 -1.616) 14.279 3.055 ( -3.432 13.766 1.616) 14.279 3.191 ( 3.518 9.615 -0.882) 10.276 3.191 ( 3.518 9.615 0.882) 10.276 3.246 ( 2.262 10.680 -3.013) 11.325 3.246 ( 2.262 10.680 3.013) 11.325 3.591 ( 1.052 -1.783 -2.234) 3.045 3.591 ( 1.052 -1.783 2.234) 3.045 3.717 ( -0.506 -4.103 -2.569) 4.867 3.717 ( -0.506 -4.103 2.569) 4.867 3.841 ( -2.827 4.336 -1.335) 5.346 3.841 ( -2.827 4.336 1.335) 5.346 3.950 ( 0.927 4.348 -1.385) 4.657 3.950 ( 0.927 4.348 1.385) 4.657 4.132 ( -0.910 6.565 -2.008) 6.926 4.132 ( -0.910 6.565 2.008) 6.926 4.308 ( 1.056 12.467 -0.483) 12.521 4.308 ( 1.056 12.467 0.483) 12.521 4.387 ( -1.332 13.527 -1.796) 13.710 4.387 ( -1.332 13.527 1.796) 13.710 4.628 ( -0.801 3.878 -0.790) 4.038 4.628 ( -0.801 3.878 0.790) 4.038 4.999 ( -0.426 -4.044 -0.745) 4.134 4.999 ( -0.426 -4.044 0.745) 4.134 5.117 ( 3.487 -2.834 -0.731) 4.552 5.117 ( 3.487 -2.834 0.731) 4.552 5.311 ( 3.078 -0.132 -5.457) 6.266 5.311 ( 3.078 -0.132 5.457) 6.266 5.638 ( -2.790 -1.216 -2.028) 3.657 5.638 ( -2.790 -1.216 2.028) 3.657 5.744 ( -0.019 0.614 -0.818) 1.023 5.744 ( -0.019 0.614 0.818) 1.023 8.527 ( -0.982 -10.852 -1.090) 10.950 8.527 ( -0.982 -10.852 1.090) 10.950 9.013 ( 0.884 -14.708 -1.137) 14.778 9.013 ( 0.884 -14.708 1.137) 14.778 11.260 ( 0.257 -15.340 -1.033) 15.377 11.260 ( 0.257 -15.340 1.033) 15.377 12.844 ( -0.817 7.162 -1.064) 7.287 12.844 ( -0.817 7.162 1.064) 7.287 13.191 ( -0.744 16.088 -1.011) 16.137 13.191 ( -0.744 16.088 1.011) 16.137 13.315 ( 2.390 -21.983 -2.968) 22.311 13.315 ( 2.390 -21.983 2.968) 22.311 13.695 ( -1.046 41.555 -16.996) 44.908 13.695 ( -1.046 41.555 16.996) 44.908 15.405 ( -0.727 18.685 -3.875) 19.096 15.405 ( -0.727 18.685 3.875) 19.096 17.137 ( -0.830 -6.862 -7.513) 10.209 17.137 ( -0.830 -6.862 7.513) 10.209 18.197 ( -7.555 -7.284 -7.037) 12.635 18.197 ( -7.555 -7.284 7.037) 12.635 19.367 ( 6.995 -10.608 -3.649) 13.220 19.367 ( 6.995 -10.608 3.649) 13.220 19.581 ( -2.243 -12.624 -6.150) 14.220 19.581 ( -2.243 -12.624 6.150) 14.220 ======================= Grid point 154 (51/63) ======================= q-point: (-0.50 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.047 ( -0.000 13.349 -0.000) 13.349 1.047 ( 0.000 13.349 0.000) 13.349 1.076 ( -0.000 12.209 0.000) 12.209 1.076 ( 0.000 12.209 0.000) 12.209 1.367 ( 0.000 15.181 0.000) 15.181 1.367 ( 0.000 15.181 0.000) 15.181 1.493 ( -0.000 7.171 0.000) 7.171 1.493 ( 0.000 7.171 0.000) 7.171 1.606 ( 0.000 1.094 -0.000) 1.094 1.606 ( 0.000 1.094 0.000) 1.094 1.786 ( 0.000 6.387 0.000) 6.387 1.786 ( 0.000 6.387 0.000) 6.387 1.835 ( -0.000 8.324 0.000) 8.324 1.835 ( 0.000 8.324 0.000) 8.324 1.866 ( 0.000 5.444 -0.000) 5.444 1.866 ( 0.000 5.444 0.000) 5.444 2.085 ( 0.000 4.505 0.000) 4.505 2.085 ( 0.000 4.505 0.000) 4.505 2.212 ( 0.000 8.281 0.000) 8.281 2.212 ( 0.000 8.281 0.000) 8.281 2.534 ( 0.000 14.182 -0.000) 14.182 2.534 ( 0.000 14.182 -0.000) 14.182 2.556 ( 0.000 6.163 0.000) 6.163 2.556 ( 0.000 6.163 0.000) 6.163 2.800 ( -0.000 1.243 -0.000) 1.243 2.800 ( 0.000 1.243 0.000) 1.243 2.800 ( 0.000 -1.231 -0.000) 1.231 2.800 ( -0.000 -1.231 0.000) 1.231 3.019 ( 0.000 14.188 0.000) 14.188 3.019 ( 0.000 14.188 0.000) 14.188 3.236 ( 0.000 6.642 0.000) 6.642 3.236 ( 0.000 6.642 0.000) 6.642 3.263 ( -0.000 13.520 0.000) 13.520 3.263 ( 0.000 13.520 0.000) 13.520 3.614 ( -0.000 -1.992 0.000) 1.992 3.614 ( 0.000 -1.992 0.000) 1.992 3.696 ( -0.000 -4.623 0.000) 4.623 3.696 ( 0.000 -4.623 0.000) 4.623 3.809 ( 0.000 4.410 0.000) 4.410 3.809 ( 0.000 4.410 0.000) 4.410 3.966 ( 0.000 5.280 0.000) 5.280 3.966 ( 0.000 5.280 0.000) 5.280 4.116 ( 0.000 7.948 0.000) 7.948 4.116 ( 0.000 7.948 0.000) 7.948 4.333 ( 0.000 10.998 -0.000) 10.998 4.333 ( 0.000 10.998 0.000) 10.998 4.360 ( -0.000 14.842 0.000) 14.842 4.360 ( -0.000 14.842 0.000) 14.842 4.620 ( 0.000 4.599 0.000) 4.599 4.620 ( 0.000 4.599 0.000) 4.599 4.999 ( 0.000 -4.860 -0.000) 4.860 4.999 ( 0.000 -4.860 0.000) 4.860 5.150 ( 0.000 -3.036 0.000) 3.036 5.150 ( 0.000 -3.036 0.000) 3.036 5.358 ( 0.000 -2.912 -0.000) 2.912 5.358 ( 0.000 -2.912 0.000) 2.912 5.598 ( 0.000 0.418 0.000) 0.418 5.598 ( 0.000 0.418 0.000) 0.418 5.743 ( 0.000 0.778 0.000) 0.778 5.743 ( 0.000 0.778 0.000) 0.778 8.515 ( 0.000 -10.310 0.000) 10.310 8.515 ( 0.000 -10.310 0.000) 10.310 9.024 ( 0.000 -15.236 0.000) 15.236 9.024 ( 0.000 -15.236 0.000) 15.236 11.263 ( 0.000 -15.339 0.000) 15.339 11.263 ( 0.000 -15.339 0.000) 15.339 12.834 ( 0.000 5.812 0.000) 5.812 12.834 ( 0.000 5.812 0.000) 5.812 13.183 ( 0.000 18.047 0.000) 18.047 13.183 ( 0.000 18.047 0.000) 18.047 13.343 ( 0.000 -25.765 -0.000) 25.765 13.343 ( 0.000 -25.765 0.000) 25.765 13.681 ( 0.000 45.584 0.000) 45.584 13.681 ( 0.000 45.584 0.000) 45.584 15.396 ( 0.000 18.563 0.000) 18.563 15.396 ( 0.000 18.563 0.000) 18.563 17.127 ( 0.000 -6.288 0.000) 6.288 17.127 ( 0.000 -6.288 0.000) 6.288 18.112 ( 0.000 -4.283 0.000) 4.283 18.112 ( 0.000 -4.283 0.000) 4.283 19.465 ( 0.000 -15.618 0.000) 15.618 19.465 ( -0.000 -15.618 0.000) 15.618 19.535 ( -0.000 -9.305 0.000) 9.305 19.535 ( 0.000 -9.305 0.000) 9.305 ======================= Grid point 160 (52/63) ======================= q-point: ( 0.00 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.281 ( 0.000 14.466 -6.806) 15.987 1.281 ( 0.000 14.466 6.806) 15.987 1.427 ( 0.000 12.552 -2.447) 12.788 1.427 ( 0.000 12.552 2.447) 12.788 1.611 ( 0.000 2.583 -0.458) 2.624 1.611 ( 0.000 2.583 0.458) 2.624 1.659 ( 0.000 11.939 -9.488) 15.250 1.659 ( 0.000 11.939 9.488) 15.250 1.753 ( 0.000 7.008 -9.048) 11.444 1.753 ( 0.000 7.008 9.048) 11.444 1.852 ( 0.000 3.955 -3.131) 5.044 1.852 ( 0.000 3.955 3.131) 5.044 1.915 ( 0.000 5.667 -3.731) 6.786 1.915 ( 0.000 5.667 3.731) 6.786 1.978 ( 0.000 3.997 -5.172) 6.536 1.978 ( 0.000 3.997 5.172) 6.536 2.259 ( 0.000 9.974 -1.432) 10.076 2.259 ( 0.000 9.974 1.432) 10.076 2.414 ( 0.000 8.004 -1.319) 8.112 2.414 ( 0.000 8.004 1.319) 8.112 2.657 ( 0.000 2.204 -2.631) 3.432 2.657 ( 0.000 2.204 2.631) 3.432 2.793 ( 0.000 8.606 -0.008) 8.606 2.793 ( 0.000 8.606 0.008) 8.606 2.888 ( 0.000 10.882 -3.273) 11.364 2.888 ( 0.000 10.882 3.273) 11.364 2.960 ( 0.000 10.917 -4.646) 11.865 2.960 ( 0.000 10.917 4.646) 11.865 3.272 ( 0.000 5.929 -0.172) 5.931 3.272 ( 0.000 5.929 0.172) 5.931 3.345 ( 0.000 6.307 -0.302) 6.314 3.345 ( 0.000 6.307 0.302) 6.314 3.472 ( 0.000 10.715 -1.257) 10.788 3.472 ( 0.000 10.715 1.257) 10.788 3.552 ( 0.000 0.343 -0.702) 0.782 3.552 ( 0.000 0.343 0.702) 0.782 3.639 ( 0.000 -0.445 -1.253) 1.330 3.639 ( 0.000 -0.445 1.253) 1.330 3.833 ( 0.000 -4.103 -5.319) 6.717 3.833 ( 0.000 -4.103 5.319) 6.717 4.146 ( 0.000 9.697 -3.347) 10.258 4.146 ( 0.000 9.697 3.347) 10.258 4.172 ( 0.000 -1.422 -1.281) 1.914 4.172 ( 0.000 -1.422 1.281) 1.914 4.513 ( 0.000 6.868 -1.497) 7.029 4.513 ( 0.000 6.868 1.497) 7.029 4.566 ( 0.000 3.010 -2.915) 4.190 4.566 ( 0.000 3.010 2.915) 4.190 4.791 ( 0.000 9.020 -2.633) 9.396 4.791 ( 0.000 9.020 2.633) 9.396 4.930 ( 0.000 -0.787 -3.040) 3.141 4.930 ( 0.000 -0.787 3.040) 3.141 5.128 ( 0.000 6.945 -2.701) 7.452 5.128 ( 0.000 6.945 2.701) 7.452 5.343 ( 0.000 5.246 -4.438) 6.871 5.343 ( 0.000 5.246 4.438) 6.871 5.675 ( 0.000 2.815 -3.188) 4.253 5.675 ( 0.000 2.815 3.188) 4.253 5.777 ( 0.000 2.842 -0.349) 2.863 5.777 ( 0.000 2.842 0.349) 2.863 8.337 ( 0.000 -7.999 -1.203) 8.089 8.337 ( 0.000 -7.999 1.203) 8.089 8.718 ( 0.000 -13.236 -0.256) 13.239 8.718 ( 0.000 -13.236 0.256) 13.239 10.977 ( 0.000 -11.154 -0.883) 11.189 10.977 ( 0.000 -11.154 0.883) 11.189 12.545 ( 0.000 -29.862 -2.964) 30.009 12.545 ( 0.000 -29.862 2.964) 30.009 13.151 ( 0.000 4.315 -0.213) 4.320 13.151 ( 0.000 4.315 0.213) 4.320 13.405 ( 0.000 5.013 -0.088) 5.014 13.405 ( 0.000 5.013 0.088) 5.014 14.502 ( 0.000 33.475 -19.775) 38.880 14.502 ( 0.000 33.475 19.775) 38.880 15.761 ( 0.000 14.826 -4.228) 15.417 15.761 ( 0.000 14.826 4.228) 15.417 16.996 ( 0.000 -7.020 -3.926) 8.043 16.996 ( 0.000 -7.020 3.926) 8.043 18.075 ( 0.000 -10.692 -6.203) 12.361 18.075 ( 0.000 -10.692 6.203) 12.361 19.142 ( 0.000 -6.128 -1.240) 6.252 19.142 ( 0.000 -6.128 1.240) 6.252 19.353 ( 0.000 -10.925 -2.902) 11.304 19.353 ( 0.000 -10.925 2.902) 11.304 ======================= Grid point 162 (53/63) ======================= q-point: ( 0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.293 ( 1.277 14.122 -6.169) 15.463 1.293 ( 1.277 14.122 6.169) 15.463 1.400 ( -2.922 12.035 -1.694) 12.500 1.400 ( -2.922 12.035 1.694) 12.500 1.597 ( -0.933 3.881 -2.554) 4.739 1.597 ( -0.933 3.881 2.554) 4.739 1.632 ( -2.442 8.030 -3.637) 9.147 1.632 ( -2.442 8.030 3.637) 9.147 1.716 ( -0.802 8.169 -4.857) 9.538 1.716 ( -0.802 8.169 4.857) 9.538 1.901 ( -0.015 5.482 -2.898) 6.201 1.901 ( -0.015 5.482 2.898) 6.201 1.930 ( 3.383 5.464 -2.632) 6.945 1.930 ( 3.383 5.464 2.632) 6.945 1.993 ( 1.334 6.200 -4.766) 7.933 1.993 ( 1.334 6.200 4.766) 7.933 2.249 ( -0.835 9.485 -1.496) 9.638 2.249 ( -0.835 9.485 1.496) 9.638 2.411 ( -0.340 7.954 -0.735) 7.995 2.411 ( -0.340 7.954 0.735) 7.995 2.685 ( 2.880 3.577 -3.597) 5.833 2.685 ( 2.880 3.577 3.597) 5.833 2.778 ( -1.240 8.628 -1.296) 8.812 2.778 ( -1.240 8.628 1.296) 8.812 2.863 ( -3.392 7.451 -3.928) 9.081 2.863 ( -3.392 7.451 3.928) 9.081 2.938 ( -0.741 12.556 -2.114) 12.754 2.938 ( -0.741 12.556 2.114) 12.754 3.261 ( -1.265 6.450 -2.271) 6.954 3.261 ( -1.265 6.450 2.271) 6.954 3.346 ( 0.432 5.402 -1.302) 5.573 3.346 ( 0.432 5.402 1.302) 5.573 3.504 ( 2.444 9.201 -1.372) 9.619 3.504 ( 2.444 9.201 1.372) 9.619 3.556 ( 0.689 0.833 -1.141) 1.572 3.556 ( 0.689 0.833 1.141) 1.572 3.648 ( 0.308 0.227 -1.678) 1.722 3.648 ( 0.308 0.227 1.678) 1.722 3.801 ( -2.411 -3.389 -3.639) 5.527 3.801 ( -2.411 -3.389 3.639) 5.527 4.159 ( 1.350 6.672 -3.281) 7.557 4.159 ( 1.350 6.672 3.281) 7.557 4.189 ( 1.008 2.336 -3.447) 4.284 4.189 ( 1.008 2.336 3.447) 4.284 4.508 ( -0.306 6.114 -1.374) 6.274 4.508 ( -0.306 6.114 1.374) 6.274 4.553 ( -1.126 3.107 -2.617) 4.216 4.553 ( -1.126 3.107 2.617) 4.216 4.797 ( 0.446 9.098 -1.888) 9.303 4.797 ( 0.446 9.098 1.888) 9.303 4.925 ( -0.340 -0.582 -2.217) 2.317 4.925 ( -0.340 -0.582 2.217) 2.317 5.150 ( 1.790 6.786 -2.099) 7.325 5.150 ( 1.790 6.786 2.099) 7.325 5.351 ( 0.634 4.136 -3.536) 5.478 5.351 ( 0.634 4.136 3.536) 5.478 5.661 ( -1.167 3.500 -2.407) 4.406 5.661 ( -1.167 3.500 2.407) 4.406 5.780 ( 0.185 2.883 -0.252) 2.900 5.780 ( 0.185 2.883 0.252) 2.900 8.332 ( -0.406 -7.804 -0.876) 7.864 8.332 ( -0.406 -7.804 0.876) 7.864 8.722 ( 0.288 -13.449 -0.319) 13.455 8.722 ( 0.288 -13.449 0.319) 13.455 10.979 ( 0.192 -11.214 -0.635) 11.233 10.979 ( 0.192 -11.214 0.635) 11.233 12.540 ( -0.444 -29.324 -2.084) 29.401 12.540 ( -0.444 -29.324 2.084) 29.401 13.159 ( 0.636 3.593 -0.384) 3.669 13.159 ( 0.636 3.593 0.384) 3.669 13.401 ( -0.331 5.154 -0.048) 5.165 13.401 ( -0.331 5.154 0.048) 5.165 14.512 ( 0.875 33.734 -14.174) 36.601 14.512 ( 0.875 33.734 14.174) 36.601 15.752 ( -0.735 14.941 -3.151) 15.287 15.752 ( -0.735 14.941 3.151) 15.287 16.994 ( -0.156 -6.794 -2.822) 7.359 16.994 ( -0.156 -6.794 2.822) 7.359 18.035 ( -3.193 -8.865 -4.695) 10.527 18.035 ( -3.193 -8.865 4.695) 10.527 19.173 ( 2.607 -7.881 -1.491) 8.434 19.173 ( 2.607 -7.881 1.491) 8.434 19.345 ( -0.709 -10.456 -2.440) 10.760 19.345 ( -0.709 -10.456 2.440) 10.760 ======================= Grid point 164 (54/63) ======================= q-point: (-0.50 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.332 ( -0.000 12.999 -0.000) 12.999 1.332 ( 0.000 12.999 0.000) 12.999 1.337 ( 0.000 12.183 -0.000) 12.183 1.337 ( -0.000 12.183 0.000) 12.183 1.596 ( 0.000 3.749 -0.000) 3.749 1.596 ( -0.000 3.749 0.000) 3.749 1.599 ( 0.000 7.601 -0.000) 7.601 1.599 ( 0.000 7.601 0.000) 7.601 1.712 ( 0.000 8.686 -0.000) 8.686 1.712 ( 0.000 8.686 0.000) 8.686 1.893 ( 0.000 4.677 0.000) 4.677 1.893 ( 0.000 4.677 0.000) 4.677 1.972 ( 0.000 5.931 -0.000) 5.931 1.972 ( 0.000 5.931 0.000) 5.931 2.007 ( 0.000 9.040 0.000) 9.040 2.007 ( 0.000 9.040 0.000) 9.040 2.239 ( 0.000 8.587 0.000) 8.587 2.239 ( 0.000 8.587 0.000) 8.587 2.406 ( 0.000 8.026 0.000) 8.026 2.406 ( 0.000 8.026 0.000) 8.026 2.741 ( -0.000 11.370 -0.000) 11.370 2.741 ( 0.000 11.370 0.000) 11.370 2.765 ( 0.000 5.465 -0.000) 5.465 2.765 ( -0.000 5.465 0.000) 5.465 2.795 ( -0.000 1.624 0.000) 1.624 2.795 ( 0.000 1.624 0.000) 1.624 2.937 ( -0.000 13.372 0.000) 13.372 2.937 ( 0.000 13.372 0.000) 13.372 3.244 ( 0.000 7.246 0.000) 7.246 3.244 ( 0.000 7.246 0.000) 7.246 3.352 ( -0.000 3.809 0.000) 3.809 3.352 ( 0.000 3.809 0.000) 3.809 3.530 ( 0.000 7.858 0.000) 7.858 3.530 ( 0.000 7.858 0.000) 7.858 3.573 ( -0.000 -0.464 -0.000) 0.464 3.573 ( 0.000 -0.464 0.000) 0.464 3.642 ( 0.000 3.671 0.000) 3.671 3.642 ( 0.000 3.671 0.000) 3.671 3.775 ( 0.000 -3.507 0.000) 3.507 3.775 ( 0.000 -3.507 0.000) 3.507 4.184 ( 0.000 -0.853 0.000) 0.853 4.184 ( 0.000 -0.853 0.000) 0.853 4.192 ( -0.000 10.861 -0.000) 10.861 4.192 ( 0.000 10.861 0.000) 10.861 4.507 ( 0.000 4.598 0.000) 4.598 4.507 ( 0.000 4.598 0.000) 4.598 4.538 ( -0.000 3.782 0.000) 3.782 4.538 ( 0.000 3.782 0.000) 3.782 4.802 ( 0.000 9.169 0.000) 9.169 4.802 ( 0.000 9.169 0.000) 9.169 4.922 ( 0.000 -0.488 -0.000) 0.488 4.922 ( 0.000 -0.488 0.000) 0.488 5.171 ( 0.000 6.899 0.000) 6.899 5.171 ( 0.000 6.899 0.000) 6.899 5.359 ( 0.000 2.712 -0.000) 2.712 5.359 ( 0.000 2.712 0.000) 2.712 5.647 ( 0.000 4.343 0.000) 4.343 5.647 ( 0.000 4.343 0.000) 4.343 5.782 ( 0.000 2.931 0.000) 2.931 5.782 ( 0.000 2.931 0.000) 2.931 8.327 ( 0.000 -7.617 0.000) 7.617 8.327 ( 0.000 -7.617 0.000) 7.617 8.725 ( 0.000 -13.653 0.000) 13.653 8.725 ( 0.000 -13.653 0.000) 13.653 10.981 ( 0.000 -11.274 0.000) 11.274 10.981 ( 0.000 -11.274 0.000) 11.274 12.535 ( 0.000 -28.809 0.000) 28.809 12.535 ( 0.000 -28.809 0.000) 28.809 13.167 ( 0.000 2.872 0.000) 2.872 13.167 ( 0.000 2.872 0.000) 2.872 13.397 ( 0.000 5.321 0.000) 5.321 13.397 ( 0.000 5.321 0.000) 5.321 14.523 ( 0.000 33.996 0.000) 33.996 14.523 ( 0.000 33.996 0.000) 33.996 15.743 ( 0.000 15.058 0.000) 15.058 15.743 ( 0.000 15.058 0.000) 15.058 16.992 ( 0.000 -6.552 0.000) 6.552 16.992 ( 0.000 -6.552 0.000) 6.552 17.997 ( 0.000 -7.272 0.000) 7.272 17.997 ( 0.000 -7.272 0.000) 7.272 19.205 ( 0.000 -9.730 0.000) 9.730 19.205 ( -0.000 -9.730 0.000) 9.730 19.335 ( 0.000 -9.693 0.000) 9.693 19.335 ( 0.000 -9.693 0.000) 9.693 ======================= Grid point 170 (55/63) ======================= q-point: ( 0.00 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.498 ( 0.000 7.020 -0.395) 7.031 1.498 ( 0.000 7.020 0.395) 7.031 1.607 ( 0.000 2.839 -1.289) 3.118 1.607 ( 0.000 2.839 1.289) 3.118 1.705 ( 0.000 7.000 -1.338) 7.127 1.705 ( 0.000 7.000 1.338) 7.127 1.828 ( 0.000 3.512 -5.388) 6.432 1.828 ( 0.000 3.512 5.388) 6.432 1.895 ( 0.000 8.337 -2.555) 8.720 1.895 ( 0.000 8.337 2.555) 8.720 1.973 ( 0.000 8.684 -1.338) 8.787 1.973 ( 0.000 8.684 1.338) 8.787 2.029 ( 0.000 7.301 -1.790) 7.517 2.029 ( 0.000 7.301 1.790) 7.517 2.180 ( 0.000 11.496 -3.899) 12.139 2.180 ( 0.000 11.496 3.899) 12.139 2.356 ( 0.000 0.926 -1.330) 1.620 2.356 ( 0.000 0.926 1.330) 1.620 2.503 ( 0.000 0.061 -2.392) 2.392 2.503 ( 0.000 0.061 2.392) 2.392 2.757 ( 0.000 8.519 -1.350) 8.625 2.757 ( 0.000 8.519 1.350) 8.625 2.935 ( 0.000 5.572 -2.731) 6.205 2.935 ( 0.000 5.572 2.731) 6.205 3.097 ( 0.000 8.040 -0.606) 8.063 3.097 ( 0.000 8.040 0.606) 8.063 3.196 ( 0.000 9.502 -2.296) 9.775 3.196 ( 0.000 9.502 2.296) 9.775 3.366 ( 0.000 2.712 -1.639) 3.168 3.366 ( 0.000 2.712 1.639) 3.168 3.399 ( 0.000 0.784 -1.298) 1.517 3.399 ( 0.000 0.784 1.298) 1.517 3.566 ( 0.000 0.445 -1.391) 1.460 3.566 ( 0.000 0.445 1.391) 1.460 3.590 ( 0.000 3.590 -3.091) 4.737 3.590 ( 0.000 3.590 3.091) 4.737 3.724 ( 0.000 3.317 -2.645) 4.242 3.724 ( 0.000 3.317 2.645) 4.242 3.789 ( 0.000 0.783 -3.478) 3.565 3.789 ( 0.000 0.783 3.478) 3.565 4.128 ( 0.000 -0.635 -2.664) 2.738 4.128 ( 0.000 -0.635 2.664) 2.738 4.298 ( 0.000 5.480 -2.183) 5.899 4.298 ( 0.000 5.480 2.183) 5.899 4.534 ( 0.000 -1.892 -1.030) 2.154 4.534 ( 0.000 -1.892 1.030) 2.154 4.620 ( 0.000 1.489 -2.942) 3.297 4.620 ( 0.000 1.489 2.942) 3.297 4.923 ( 0.000 4.464 -1.978) 4.883 4.923 ( 0.000 4.464 1.978) 4.883 4.984 ( 0.000 3.813 -0.357) 3.829 4.984 ( 0.000 3.813 0.357) 3.829 5.332 ( 0.000 11.266 -2.853) 11.622 5.332 ( 0.000 11.266 2.853) 11.622 5.487 ( 0.000 8.212 -0.512) 8.228 5.487 ( 0.000 8.212 0.512) 8.228 5.768 ( 0.000 5.569 -2.538) 6.120 5.768 ( 0.000 5.569 2.538) 6.120 5.853 ( 0.000 4.290 -0.282) 4.299 5.853 ( 0.000 4.290 0.282) 4.299 8.217 ( 0.000 -3.635 -0.919) 3.749 8.217 ( 0.000 -3.635 0.919) 3.749 8.475 ( 0.000 -10.218 -0.188) 10.219 8.475 ( 0.000 -10.218 0.188) 10.219 10.824 ( 0.000 -3.402 -0.434) 3.430 10.824 ( 0.000 -3.402 0.434) 3.430 11.939 ( 0.000 -27.944 -1.546) 27.987 11.939 ( 0.000 -27.944 1.546) 27.987 13.210 ( 0.000 1.342 -1.291) 1.862 13.210 ( 0.000 1.342 1.291) 1.862 13.436 ( 0.000 -1.571 -0.011) 1.571 13.436 ( 0.000 -1.571 0.011) 1.571 15.074 ( 0.000 23.283 -12.931) 26.633 15.074 ( 0.000 23.283 12.931) 26.633 16.006 ( 0.000 8.299 -2.055) 8.550 16.006 ( 0.000 8.299 2.055) 8.550 16.877 ( 0.000 -3.656 -1.465) 3.938 16.877 ( 0.000 -3.656 1.465) 3.938 17.831 ( 0.000 -13.561 -3.652) 14.044 17.831 ( 0.000 -13.561 3.652) 14.044 19.037 ( 0.000 -4.040 -1.306) 4.246 19.037 ( 0.000 -4.040 1.306) 4.246 19.159 ( 0.000 -7.833 -0.684) 7.863 19.159 ( 0.000 -7.833 0.684) 7.863 ======================= Grid point 172 (56/63) ======================= q-point: ( 0.25 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.510 ( 1.190 7.213 -1.428) 7.448 1.510 ( 1.190 7.213 1.428) 7.448 1.583 ( -2.261 4.193 -1.898) 5.128 1.583 ( -2.261 4.193 1.898) 5.128 1.703 ( -0.086 6.997 -1.785) 7.221 1.703 ( -0.086 6.997 1.785) 7.221 1.773 ( -4.702 7.070 -0.733) 8.522 1.773 ( -4.702 7.070 0.733) 8.522 1.857 ( -0.002 4.458 -0.467) 4.483 1.857 ( -0.002 4.458 0.467) 4.483 2.018 ( -0.803 6.790 -2.463) 7.267 2.018 ( -0.803 6.790 2.463) 7.267 2.071 ( 5.207 9.009 -1.081) 10.461 2.071 ( 5.207 9.009 1.081) 10.461 2.199 ( 1.384 10.837 -2.556) 11.220 2.199 ( 1.384 10.837 2.556) 11.220 2.357 ( 0.106 1.411 -1.706) 2.216 2.357 ( 0.106 1.411 1.706) 2.216 2.497 ( -0.483 0.491 -1.875) 1.997 2.497 ( -0.483 0.491 1.875) 1.997 2.791 ( 3.683 8.033 -0.946) 8.887 2.791 ( 3.683 8.033 0.946) 8.887 2.929 ( -0.622 6.322 -2.669) 6.891 2.929 ( -0.622 6.322 2.669) 6.891 3.048 ( -5.106 8.429 -1.630) 9.989 3.048 ( -5.106 8.429 1.630) 9.989 3.188 ( -0.211 9.602 -0.640) 9.626 3.188 ( -0.211 9.602 0.640) 9.626 3.349 ( -1.255 3.143 -1.749) 3.809 3.349 ( -1.255 3.143 1.749) 3.809 3.394 ( -0.488 0.563 -1.228) 1.437 3.394 ( -0.488 0.563 1.228) 1.437 3.560 ( -0.575 -0.224 -1.427) 1.555 3.560 ( -0.575 -0.224 1.427) 1.555 3.583 ( -0.896 0.382 -2.142) 2.353 3.583 ( -0.896 0.382 2.142) 2.353 3.719 ( 0.971 1.349 -2.909) 3.350 3.719 ( 0.971 1.349 2.909) 3.350 3.829 ( 2.087 6.546 -2.711) 7.386 3.829 ( 2.087 6.546 2.711) 7.386 4.131 ( 0.282 -1.716 -1.632) 2.385 4.131 ( 0.282 -1.716 1.632) 2.385 4.319 ( 1.853 4.724 -1.424) 5.271 4.319 ( 1.853 4.724 1.424) 5.271 4.527 ( -0.542 -1.587 -0.752) 1.838 4.527 ( -0.542 -1.587 0.752) 1.838 4.594 ( -2.273 0.731 -2.123) 3.196 4.594 ( -2.273 0.731 2.123) 3.196 4.933 ( 0.746 4.833 -1.563) 5.134 4.933 ( 0.746 4.833 1.563) 5.134 4.989 ( 0.415 4.595 -0.393) 4.630 4.989 ( 0.415 4.595 0.393) 4.630 5.357 ( 2.272 11.099 -2.735) 11.655 5.357 ( 2.272 11.099 2.735) 11.655 5.476 ( -1.223 7.661 -1.092) 7.835 5.476 ( -1.223 7.661 1.092) 7.835 5.765 ( -0.241 5.984 -1.750) 6.239 5.765 ( -0.241 5.984 1.750) 6.239 5.855 ( 0.109 4.134 -0.196) 4.140 5.855 ( 0.109 4.134 0.196) 4.140 8.215 ( -0.171 -3.529 -0.648) 3.592 8.215 ( -0.171 -3.529 0.648) 3.592 8.475 ( 0.051 -10.304 -0.149) 10.305 8.475 ( 0.051 -10.304 0.149) 10.305 10.825 ( 0.090 -3.455 -0.309) 3.470 10.825 ( 0.090 -3.455 0.309) 3.470 11.938 ( -0.059 -27.858 -1.092) 27.880 11.938 ( -0.059 -27.858 1.092) 27.880 13.212 ( 0.168 1.281 -0.920) 1.586 13.212 ( 0.168 1.281 0.920) 1.586 13.434 ( -0.175 -1.515 -0.032) 1.525 13.434 ( -0.175 -1.515 0.032) 1.525 15.083 ( 0.794 23.061 -9.243) 24.857 15.083 ( 0.794 23.061 9.243) 24.857 16.001 ( -0.410 8.516 -1.543) 8.664 16.001 ( -0.410 8.516 1.543) 8.664 16.878 ( 0.016 -3.642 -1.051) 3.791 16.878 ( 0.016 -3.642 1.051) 3.791 17.815 ( -1.283 -12.866 -2.641) 13.197 17.815 ( -1.283 -12.866 2.641) 13.197 19.046 ( 0.754 -4.636 -1.005) 4.803 19.046 ( 0.754 -4.636 1.005) 4.803 19.157 ( -0.150 -7.690 -0.561) 7.712 19.157 ( -0.150 -7.690 0.561) 7.712 ======================= Grid point 174 (57/63) ======================= q-point: (-0.50 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.536 ( -0.000 6.869 -0.000) 6.869 1.536 ( 0.000 6.869 0.000) 6.869 1.543 ( 0.000 6.836 -0.000) 6.836 1.543 ( 0.000 6.836 0.000) 6.836 1.712 ( 0.000 8.603 -0.000) 8.603 1.712 ( 0.000 8.603 -0.000) 8.603 1.715 ( 0.000 4.364 0.000) 4.364 1.715 ( -0.000 4.364 0.000) 4.364 1.861 ( -0.000 4.244 -0.000) 4.244 1.861 ( -0.000 4.244 0.000) 4.244 2.008 ( 0.000 7.082 -0.000) 7.082 2.008 ( 0.000 7.082 0.000) 7.082 2.127 ( 0.000 9.248 -0.000) 9.248 2.127 ( 0.000 9.248 0.000) 9.248 2.210 ( 0.000 8.880 0.000) 8.880 2.210 ( 0.000 8.880 0.000) 8.880 2.359 ( 0.000 2.754 0.000) 2.754 2.359 ( 0.000 2.754 0.000) 2.754 2.492 ( 0.000 0.882 0.000) 0.882 2.492 ( 0.000 0.882 0.000) 0.882 2.887 ( -0.000 7.443 -0.000) 7.443 2.887 ( 0.000 7.443 0.000) 7.443 2.889 ( -0.000 7.139 0.000) 7.139 2.889 ( 0.000 7.139 0.000) 7.139 2.966 ( 0.000 8.881 -0.000) 8.881 2.966 ( 0.000 8.881 0.000) 8.881 3.189 ( 0.000 9.450 0.000) 9.450 3.189 ( 0.000 9.450 0.000) 9.450 3.336 ( 0.000 3.245 -0.000) 3.245 3.336 ( 0.000 3.245 0.000) 3.245 3.386 ( -0.000 0.561 -0.000) 0.561 3.386 ( 0.000 0.561 0.000) 0.561 3.552 ( 0.000 -0.706 0.000) 0.706 3.552 ( 0.000 -0.706 0.000) 0.706 3.572 ( 0.000 -1.792 0.000) 1.792 3.572 ( 0.000 -1.792 0.000) 1.792 3.737 ( 0.000 0.830 0.000) 0.830 3.737 ( 0.000 0.830 0.000) 0.830 3.847 ( -0.000 9.608 -0.000) 9.608 3.847 ( 0.000 9.608 0.000) 9.608 4.135 ( 0.000 -2.361 0.000) 2.361 4.135 ( 0.000 -2.361 0.000) 2.361 4.343 ( 0.000 4.036 0.000) 4.036 4.343 ( 0.000 4.036 0.000) 4.036 4.522 ( 0.000 -1.165 0.000) 1.165 4.522 ( 0.000 -1.165 0.000) 1.165 4.564 ( 0.000 -0.191 0.000) 0.191 4.564 ( 0.000 -0.191 0.000) 0.191 4.941 ( 0.000 5.201 -0.000) 5.201 4.941 ( 0.000 5.201 0.000) 5.201 4.994 ( 0.000 5.255 -0.000) 5.255 4.994 ( 0.000 5.255 0.000) 5.255 5.391 ( 0.000 11.846 -0.000) 11.846 5.391 ( 0.000 11.846 0.000) 11.846 5.454 ( 0.000 6.240 -0.000) 6.240 5.454 ( 0.000 6.240 0.000) 6.240 5.763 ( 0.000 6.389 0.000) 6.389 5.763 ( 0.000 6.389 0.000) 6.389 5.856 ( 0.000 3.993 0.000) 3.993 5.856 ( 0.000 3.993 0.000) 3.993 8.213 ( 0.000 -3.426 0.000) 3.426 8.213 ( 0.000 -3.426 0.000) 3.426 8.476 ( 0.000 -10.388 0.000) 10.388 8.476 ( 0.000 -10.388 0.000) 10.388 10.826 ( 0.000 -3.508 0.000) 3.508 10.826 ( 0.000 -3.508 0.000) 3.508 11.938 ( 0.000 -27.772 0.000) 27.772 11.938 ( 0.000 -27.772 0.000) 27.772 13.214 ( 0.000 1.219 0.000) 1.219 13.214 ( 0.000 1.219 0.000) 1.219 13.431 ( 0.000 -1.458 0.000) 1.458 13.431 ( 0.000 -1.458 0.000) 1.458 15.093 ( 0.000 22.832 0.000) 22.832 15.093 ( 0.000 22.832 0.000) 22.832 15.996 ( 0.000 8.742 0.000) 8.742 15.996 ( 0.000 8.742 0.000) 8.742 16.878 ( 0.000 -3.628 0.000) 3.628 16.878 ( 0.000 -3.628 0.000) 3.628 17.800 ( 0.000 -12.197 0.000) 12.197 17.800 ( 0.000 -12.197 0.000) 12.197 19.055 ( 0.000 -5.238 0.000) 5.238 19.055 ( 0.000 -5.238 0.000) 5.238 19.156 ( 0.000 -7.517 0.000) 7.517 19.156 ( 0.000 -7.517 0.000) 7.517 ======================= Grid point 180 (58/63) ======================= q-point: ( 0.00 0.42 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.591 ( 0.000 2.639 -0.493) 2.685 1.591 ( 0.000 2.639 0.493) 2.685 1.641 ( 0.000 0.972 -0.511) 1.098 1.641 ( 0.000 0.972 0.511) 1.098 1.794 ( 0.000 2.878 -1.195) 3.116 1.794 ( 0.000 2.878 1.195) 3.116 1.877 ( 0.000 0.063 -4.400) 4.401 1.877 ( 0.000 0.063 4.400) 4.401 2.017 ( 0.000 5.409 -2.476) 5.949 2.017 ( 0.000 5.409 2.476) 5.949 2.181 ( 0.000 8.457 -3.828) 9.283 2.181 ( 0.000 8.457 3.828) 9.283 2.211 ( 0.000 8.567 -1.409) 8.683 2.211 ( 0.000 8.567 1.409) 8.683 2.312 ( 0.000 0.346 -2.596) 2.619 2.312 ( 0.000 0.346 2.596) 2.619 2.400 ( 0.000 5.146 -1.607) 5.391 2.400 ( 0.000 5.146 1.607) 5.391 2.467 ( 0.000 -2.707 -3.225) 4.210 2.467 ( 0.000 -2.707 3.225) 4.210 2.937 ( 0.000 6.596 -1.007) 6.673 2.937 ( 0.000 6.596 1.007) 6.673 3.031 ( 0.000 4.831 -0.801) 4.897 3.031 ( 0.000 4.831 0.801) 4.897 3.193 ( 0.000 2.333 -0.982) 2.532 3.193 ( 0.000 2.333 0.982) 2.532 3.293 ( 0.000 -1.034 -0.085) 1.037 3.293 ( 0.000 -1.034 0.085) 1.037 3.385 ( 0.000 2.548 -0.956) 2.722 3.385 ( 0.000 2.548 0.956) 2.722 3.474 ( 0.000 2.604 -2.130) 3.364 3.474 ( 0.000 2.604 2.130) 3.364 3.528 ( 0.000 -1.216 -0.467) 1.303 3.528 ( 0.000 -1.216 0.467) 1.303 3.605 ( 0.000 -2.676 -2.530) 3.682 3.605 ( 0.000 -2.676 2.530) 3.682 3.789 ( 0.000 2.611 -5.334) 5.939 3.789 ( 0.000 2.611 5.334) 5.939 3.817 ( 0.000 2.079 -2.671) 3.384 3.817 ( 0.000 2.079 2.671) 3.384 4.158 ( 0.000 2.190 -1.756) 2.807 4.158 ( 0.000 2.190 1.756) 2.807 4.409 ( 0.000 5.718 -0.796) 5.773 4.409 ( 0.000 5.718 0.796) 5.773 4.511 ( 0.000 -0.195 -0.091) 0.215 4.511 ( 0.000 -0.195 0.091) 0.215 4.612 ( 0.000 -1.985 -2.620) 3.287 4.612 ( 0.000 -1.985 2.620) 3.287 4.991 ( 0.000 2.268 -1.357) 2.643 4.991 ( 0.000 2.268 1.357) 2.643 5.034 ( 0.000 0.861 -1.726) 1.929 5.034 ( 0.000 0.861 1.726) 1.929 5.531 ( 0.000 7.267 -1.738) 7.472 5.531 ( 0.000 7.267 1.738) 7.472 5.643 ( 0.000 6.027 -1.118) 6.130 5.643 ( 0.000 6.027 1.118) 6.130 5.874 ( 0.000 4.083 -1.088) 4.226 5.874 ( 0.000 4.083 1.088) 4.226 5.936 ( 0.000 3.271 -0.298) 3.285 5.936 ( 0.000 3.271 0.298) 3.285 8.183 ( 0.000 0.085 -0.450) 0.458 8.183 ( 0.000 0.085 0.450) 0.458 8.306 ( 0.000 -6.231 -0.233) 6.235 8.306 ( 0.000 -6.231 0.233) 6.235 10.846 ( 0.000 5.647 -0.095) 5.648 10.846 ( 0.000 5.647 0.095) 5.648 11.425 ( 0.000 -21.844 -0.885) 21.862 11.425 ( 0.000 -21.844 0.885) 21.862 13.228 ( 0.000 1.087 -1.320) 1.710 13.228 ( 0.000 1.087 1.320) 1.710 13.366 ( 0.000 -4.431 -0.285) 4.440 13.366 ( 0.000 -4.431 0.285) 4.440 15.493 ( 0.000 18.182 -7.330) 19.604 15.493 ( 0.000 18.182 7.330) 19.604 16.050 ( 0.000 -4.790 -0.290) 4.798 16.050 ( 0.000 -4.790 0.290) 4.798 16.904 ( 0.000 7.306 -0.371) 7.315 16.904 ( 0.000 7.306 0.371) 7.315 17.517 ( 0.000 -16.636 -1.388) 16.694 17.517 ( 0.000 -16.636 1.388) 16.694 18.979 ( 0.000 -1.540 -1.265) 1.993 18.979 ( 0.000 -1.540 1.265) 1.993 19.034 ( 0.000 -4.382 -0.509) 4.412 19.034 ( 0.000 -4.382 0.509) 4.412 ======================= Grid point 182 (59/63) ======================= q-point: ( 0.25 0.42 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.605 ( 1.351 2.638 -0.584) 3.021 1.605 ( 1.351 2.638 0.584) 3.021 1.639 ( -0.208 1.824 -1.126) 2.153 1.639 ( -0.208 1.824 1.126) 2.153 1.792 ( -0.229 2.973 -0.945) 3.128 1.792 ( -0.229 2.973 0.945) 3.128 1.882 ( 0.253 -0.184 -3.189) 3.205 1.882 ( 0.253 -0.184 3.189) 3.205 1.972 ( -3.236 8.901 -2.379) 9.766 1.972 ( -3.236 8.901 2.379) 9.766 2.173 ( -0.835 7.263 -6.181) 9.574 2.173 ( -0.835 7.263 6.181) 9.574 2.236 ( 2.127 4.677 -6.312) 8.139 2.236 ( 2.127 4.677 6.312) 8.139 2.316 ( -0.768 -0.604 -4.391) 4.498 2.316 ( -0.768 -0.604 4.391) 4.498 2.405 ( 1.030 4.969 -4.396) 6.714 2.405 ( 1.030 4.969 4.396) 6.714 2.483 ( 1.450 -0.401 -2.292) 2.741 2.483 ( 1.450 -0.401 2.292) 2.741 2.963 ( 2.787 6.630 -0.510) 7.210 2.963 ( 2.787 6.630 0.510) 7.210 3.035 ( 0.370 4.466 -0.923) 4.576 3.035 ( 0.370 4.466 0.923) 4.576 3.159 ( -3.492 3.290 -1.158) 4.936 3.159 ( -3.492 3.290 1.158) 4.936 3.285 ( -0.510 -0.661 -0.358) 0.908 3.285 ( -0.510 -0.661 0.358) 0.908 3.401 ( 1.281 3.107 -0.696) 3.432 3.401 ( 1.281 3.107 0.696) 3.432 3.454 ( -1.724 2.543 -2.365) 3.877 3.454 ( -1.724 2.543 2.365) 3.877 3.528 ( -0.342 -1.076 -0.677) 1.316 3.528 ( -0.342 -1.076 0.677) 1.316 3.550 ( -3.476 -1.610 -1.152) 4.000 3.550 ( -3.476 -1.610 1.152) 4.000 3.775 ( -0.119 2.878 -2.505) 3.817 3.775 ( -0.119 2.878 2.505) 3.817 3.882 ( 3.396 -1.432 -4.026) 5.458 3.882 ( 3.396 -1.432 4.026) 5.458 4.163 ( 0.927 4.089 -1.276) 4.382 4.163 ( 0.927 4.089 1.276) 4.382 4.398 ( -1.155 3.494 -0.910) 3.790 4.398 ( -1.155 3.494 0.910) 3.790 4.510 ( -0.050 0.040 -0.035) 0.073 4.510 ( -0.050 0.040 0.035) 0.073 4.582 ( -2.420 -1.717 -1.827) 3.484 4.582 ( -2.420 -1.717 1.827) 3.484 5.008 ( 1.411 2.638 -1.058) 3.173 5.008 ( 1.411 2.638 1.058) 3.173 5.052 ( 1.391 1.255 -1.165) 2.206 5.052 ( 1.391 1.255 1.165) 2.206 5.548 ( 1.737 6.959 -1.896) 7.419 5.548 ( 1.737 6.959 1.896) 7.419 5.628 ( -1.528 6.081 -1.425) 6.430 5.628 ( -1.528 6.081 1.425) 6.430 5.878 ( 0.412 4.398 -0.824) 4.493 5.878 ( 0.412 4.398 0.824) 4.493 5.932 ( -0.326 2.991 -0.293) 3.023 5.932 ( -0.326 2.991 0.293) 3.023 8.182 ( -0.040 0.131 -0.317) 0.345 8.182 ( -0.040 0.131 0.317) 0.345 8.306 ( -0.024 -6.240 -0.164) 6.242 8.306 ( -0.024 -6.240 0.164) 6.242 10.846 ( 0.030 5.634 -0.067) 5.635 10.846 ( 0.030 5.634 0.067) 5.635 11.425 ( 0.009 -21.839 -0.625) 21.848 11.425 ( 0.009 -21.839 0.625) 21.848 13.230 ( 0.157 1.118 -0.948) 1.474 13.230 ( 0.157 1.118 0.948) 1.474 13.365 ( -0.116 -4.425 -0.223) 4.432 13.365 ( -0.116 -4.425 0.223) 4.432 15.498 ( 0.415 18.024 -5.222) 18.770 15.498 ( 0.415 18.024 5.222) 18.770 16.048 ( -0.171 -4.770 -0.292) 4.782 16.048 ( -0.171 -4.770 0.292) 4.782 16.906 ( 0.096 7.442 -0.273) 7.447 16.906 ( 0.096 7.442 0.273) 7.447 17.510 ( -0.591 -16.472 -1.000) 16.513 17.510 ( -0.591 -16.472 1.000) 16.513 18.981 ( 0.178 -1.696 -0.916) 1.936 18.981 ( 0.178 -1.696 0.916) 1.936 19.034 ( -0.022 -4.363 -0.380) 4.379 19.034 ( -0.022 -4.363 0.380) 4.379 ======================= Grid point 184 (60/63) ======================= q-point: (-0.50 0.42 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.630 ( -0.905 2.594 -0.963) 2.911 1.630 ( 0.900 2.588 -0.958) 2.902 1.630 ( -0.900 2.615 0.958) 2.927 1.630 ( 0.905 2.608 0.963) 2.924 1.789 ( 0.000 3.134 0.000) 3.134 1.789 ( 0.000 3.134 0.000) 3.134 1.880 ( 0.000 0.800 0.000) 0.800 1.880 ( 0.000 0.800 0.000) 0.800 1.939 ( 0.000 9.790 -0.000) 9.790 1.939 ( 0.000 9.790 0.000) 9.790 2.162 ( 0.000 6.437 -0.000) 6.437 2.162 ( 0.000 6.437 0.000) 6.437 2.279 ( -0.000 3.615 -0.000) 3.615 2.279 ( 0.000 3.615 -0.000) 3.615 2.281 ( -0.000 -2.186 0.000) 2.186 2.281 ( 0.000 -2.186 0.000) 2.186 2.422 ( 0.000 4.561 -0.000) 4.561 2.422 ( 0.000 4.561 0.000) 4.561 2.502 ( 0.000 1.129 -0.000) 1.129 2.502 ( 0.000 1.129 0.000) 1.129 3.021 ( -0.000 4.081 0.000) 4.081 3.021 ( 0.000 4.081 0.000) 4.081 3.035 ( -0.000 5.458 -0.000) 5.458 3.035 ( 0.000 5.458 0.000) 5.458 3.097 ( -0.000 5.636 0.000) 5.636 3.097 ( 0.000 5.636 0.000) 5.636 3.280 ( -0.000 -0.540 0.000) 0.540 3.280 ( 0.000 -0.540 0.000) 0.540 3.423 ( 0.000 1.883 -0.000) 1.883 3.423 ( -0.000 1.883 -0.000) 1.883 3.425 ( -0.000 4.590 0.000) 4.590 3.425 ( -0.000 4.590 0.000) 4.590 3.516 ( 0.000 -0.864 -0.000) 0.864 3.516 ( 0.000 -0.864 0.000) 0.864 3.523 ( 0.000 -1.590 -0.000) 1.590 3.523 ( -0.000 -1.590 0.000) 1.590 3.776 ( 0.000 1.899 0.000) 1.899 3.776 ( 0.000 1.899 0.000) 1.899 3.912 ( 0.000 -3.091 0.000) 3.091 3.912 ( 0.000 -3.091 0.000) 3.091 4.182 ( -0.000 6.995 0.000) 6.995 4.182 ( -0.000 6.995 0.000) 6.995 4.379 ( 0.000 -0.289 0.000) 0.289 4.379 ( 0.000 -0.289 0.000) 0.289 4.510 ( 0.000 0.214 0.000) 0.214 4.510 ( 0.000 0.214 0.000) 0.214 4.554 ( 0.000 -0.753 0.000) 0.753 4.554 ( 0.000 -0.753 0.000) 0.753 5.025 ( 0.000 3.006 -0.000) 3.006 5.025 ( 0.000 3.006 0.000) 3.006 5.068 ( 0.000 1.573 -0.000) 1.573 5.068 ( 0.000 1.573 0.000) 1.573 5.588 ( 0.000 5.889 -0.000) 5.889 5.588 ( -0.000 5.889 0.000) 5.889 5.591 ( -0.000 6.896 -0.000) 6.896 5.591 ( 0.000 6.896 0.000) 6.896 5.884 ( 0.000 4.858 0.000) 4.858 5.884 ( 0.000 4.858 0.000) 4.858 5.928 ( 0.000 2.560 0.000) 2.560 5.928 ( -0.000 2.560 0.000) 2.560 8.182 ( 0.000 0.177 0.000) 0.177 8.182 ( 0.000 0.177 0.000) 0.177 8.306 ( 0.000 -6.248 0.000) 6.248 8.306 ( 0.000 -6.248 0.000) 6.248 10.847 ( 0.000 5.621 0.000) 5.621 10.847 ( 0.000 5.621 0.000) 5.621 11.426 ( 0.000 -21.833 0.000) 21.833 11.426 ( 0.000 -21.833 0.000) 21.833 13.232 ( 0.000 1.152 0.000) 1.152 13.232 ( 0.000 1.152 0.000) 1.152 13.364 ( 0.000 -4.422 0.000) 4.422 13.364 ( 0.000 -4.422 0.000) 4.422 15.503 ( 0.000 17.865 0.000) 17.865 15.503 ( 0.000 17.865 0.000) 17.865 16.046 ( 0.000 -4.749 0.000) 4.749 16.046 ( 0.000 -4.749 0.000) 4.749 16.907 ( 0.000 7.581 0.000) 7.581 16.907 ( 0.000 7.581 0.000) 7.581 17.503 ( 0.000 -16.312 0.000) 16.312 17.503 ( 0.000 -16.312 0.000) 16.312 18.983 ( 0.000 -1.853 0.000) 1.853 18.983 ( 0.000 -1.853 0.000) 1.853 19.034 ( 0.000 -4.341 0.000) 4.341 19.034 ( 0.000 -4.341 0.000) 4.341 ======================= Grid point 190 (61/63) ======================= q-point: ( 0.00 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.618 ( 0.000 0.000 -0.000) 0.000 1.618 ( 0.000 0.000 0.000) 0.000 1.650 ( 0.000 0.000 -0.000) 0.000 1.650 ( 0.000 0.000 0.000) 0.000 1.848 ( 0.000 0.000 -0.000) 0.000 1.848 ( 0.000 0.000 0.000) 0.000 1.848 ( 0.000 -0.000 -0.000) 0.000 1.848 ( 0.000 -0.000 0.000) 0.000 2.084 ( 0.000 0.000 -0.000) 0.000 2.084 ( 0.000 0.000 0.000) 0.000 2.260 ( 0.000 -0.000 -0.000) 0.000 2.260 ( 0.000 -0.000 0.000) 0.000 2.281 ( 0.000 0.000 -0.000) 0.000 2.281 ( 0.000 0.000 0.000) 0.000 2.373 ( 0.000 0.000 -0.000) 0.000 2.373 ( 0.000 0.000 -0.000) 0.000 2.401 ( 0.000 -0.000 0.000) 0.000 2.401 ( 0.000 0.000 0.000) 0.000 2.464 ( 0.000 0.000 -0.000) 0.000 2.464 ( 0.000 0.000 -0.000) 0.000 2.988 ( 0.000 0.000 0.000) 0.000 2.988 ( 0.000 0.000 0.000) 0.000 3.121 ( 0.000 0.000 0.000) 0.000 3.121 ( 0.000 0.000 0.000) 0.000 3.221 ( 0.000 0.000 0.000) 0.000 3.221 ( 0.000 0.000 0.000) 0.000 3.256 ( 0.000 0.000 0.000) 0.000 3.256 ( 0.000 0.000 0.000) 0.000 3.390 ( 0.000 0.000 -0.000) 0.000 3.390 ( 0.000 0.000 0.000) 0.000 3.510 ( 0.000 0.000 0.000) 0.000 3.510 ( 0.000 0.000 0.000) 0.000 3.532 ( 0.000 -0.000 0.000) 0.000 3.532 ( 0.000 -0.000 0.000) 0.000 3.556 ( 0.000 0.000 -0.000) 0.000 3.556 ( 0.000 0.000 0.000) 0.000 3.814 ( 0.000 0.000 -0.000) 0.000 3.814 ( 0.000 0.000 0.000) 0.000 3.847 ( 0.000 0.000 0.000) 0.000 3.847 ( 0.000 0.000 0.000) 0.000 4.182 ( 0.000 0.000 0.000) 0.000 4.182 ( 0.000 0.000 0.000) 0.000 4.491 ( 0.000 0.000 -0.000) 0.000 4.491 ( 0.000 0.000 0.000) 0.000 4.535 ( 0.000 0.000 -0.000) 0.000 4.535 ( 0.000 0.000 0.000) 0.000 4.551 ( 0.000 0.000 -0.000) 0.000 4.551 ( 0.000 0.000 0.000) 0.000 5.019 ( 0.000 -0.000 -0.000) 0.000 5.019 ( 0.000 -0.000 0.000) 0.000 5.033 ( 0.000 0.000 -0.000) 0.000 5.033 ( 0.000 0.000 0.000) 0.000 5.608 ( 0.000 0.000 -0.000) 0.000 5.608 ( 0.000 0.000 0.000) 0.000 5.708 ( 0.000 0.000 -0.000) 0.000 5.708 ( 0.000 0.000 0.000) 0.000 5.918 ( 0.000 0.000 -0.000) 0.000 5.918 ( 0.000 0.000 0.000) 0.000 5.972 ( 0.000 0.000 0.000) 0.000 5.972 ( 0.000 0.000 0.000) 0.000 8.214 ( 0.000 0.000 0.000) 0.000 8.214 ( 0.000 0.000 0.000) 0.000 8.215 ( 0.000 -0.000 -0.000) 0.000 8.215 ( 0.000 -0.000 0.000) 0.000 11.041 ( 0.000 -0.000 -0.000) 0.000 11.041 ( 0.000 -0.000 0.000) 0.000 11.065 ( 0.000 0.000 0.000) 0.000 11.065 ( 0.000 0.000 0.000) 0.000 13.260 ( 0.000 -0.000 -0.000) 0.000 13.260 ( 0.000 -0.000 0.000) 0.000 13.294 ( 0.000 0.000 -0.000) 0.000 13.294 ( 0.000 0.000 0.000) 0.000 15.794 ( 0.000 -0.000 -0.000) 0.000 15.794 ( 0.000 -0.000 0.000) 0.000 15.874 ( 0.000 0.000 -0.000) 0.000 15.874 ( 0.000 0.000 0.000) 0.000 17.108 ( 0.000 0.000 0.000) 0.000 17.108 ( 0.000 0.000 0.000) 0.000 17.223 ( 0.000 -0.000 0.000) 0.000 17.223 ( 0.000 -0.000 0.000) 0.000 18.972 ( 0.000 -0.000 -0.000) 0.000 18.972 ( 0.000 -0.000 0.000) 0.000 18.980 ( 0.000 0.000 -0.000) 0.000 18.980 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 194 (62/63) ======================= q-point: ( 0.25 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.632 ( 1.319 0.000 -0.000) 1.319 1.632 ( 1.319 0.000 0.000) 1.319 1.657 ( 0.512 0.000 -0.000) 0.512 1.657 ( 0.512 0.000 0.000) 0.512 1.846 ( -0.067 0.000 -0.000) 0.067 1.846 ( -0.067 0.000 0.000) 0.067 1.851 ( 0.149 -0.000 -0.000) 0.149 1.851 ( 0.149 -0.000 0.000) 0.149 2.090 ( 0.992 0.000 -0.000) 0.992 2.090 ( 0.992 0.000 0.000) 0.992 2.231 ( -3.799 0.000 0.000) 3.799 2.231 ( -3.799 0.000 0.000) 3.799 2.277 ( -0.133 0.000 -0.000) 0.133 2.277 ( -0.133 0.000 0.000) 0.133 2.309 ( -3.166 0.000 -0.000) 3.166 2.309 ( -3.166 0.000 0.000) 3.166 2.442 ( 3.546 0.000 0.000) 3.546 2.442 ( 3.546 0.000 0.000) 3.546 2.504 ( 1.769 0.000 -0.000) 1.769 2.504 ( 1.769 0.000 0.000) 1.769 3.017 ( 2.675 0.000 0.000) 2.675 3.017 ( 2.675 0.000 0.000) 2.675 3.109 ( -1.229 0.000 0.000) 1.229 3.109 ( -1.229 0.000 0.000) 1.229 3.213 ( -0.559 0.000 0.000) 0.559 3.213 ( -0.559 0.000 0.000) 0.559 3.243 ( -1.332 0.000 0.000) 1.332 3.243 ( -1.332 0.000 0.000) 1.332 3.409 ( 1.709 0.000 0.000) 1.709 3.409 ( 1.709 0.000 0.000) 1.709 3.467 ( -2.557 0.000 0.000) 2.557 3.467 ( -2.557 0.000 0.000) 2.557 3.527 ( -0.269 0.000 -0.000) 0.269 3.527 ( -0.269 0.000 0.000) 0.269 3.563 ( -0.566 0.000 -0.000) 0.566 3.563 ( -0.566 0.000 0.000) 0.566 3.814 ( 0.193 0.000 -0.000) 0.193 3.814 ( 0.193 0.000 0.000) 0.193 3.843 ( -0.598 0.000 -0.000) 0.598 3.843 ( -0.598 0.000 0.000) 0.598 4.216 ( 3.819 0.000 0.000) 3.819 4.216 ( 3.819 0.000 0.000) 3.819 4.446 ( -5.246 0.000 -0.000) 5.246 4.446 ( -5.246 0.000 0.000) 5.246 4.533 ( -0.661 0.000 -0.000) 0.661 4.533 ( -0.661 0.000 0.000) 0.661 4.533 ( -0.147 -0.000 -0.000) 0.147 4.533 ( -0.147 -0.000 0.000) 0.147 5.041 ( 1.854 -0.000 -0.000) 1.854 5.041 ( 1.854 -0.000 0.000) 1.854 5.055 ( 1.590 0.000 -0.000) 1.590 5.055 ( 1.590 0.000 0.000) 1.590 5.623 ( 1.471 0.000 -0.000) 1.471 5.623 ( 1.471 0.000 0.000) 1.471 5.694 ( -1.434 0.000 -0.000) 1.434 5.694 ( -1.434 0.000 0.000) 1.434 5.926 ( 0.826 0.000 -0.000) 0.826 5.926 ( 0.826 0.000 0.000) 0.826 5.964 ( -0.736 0.000 0.000) 0.736 5.964 ( -0.736 0.000 0.000) 0.736 8.214 ( 0.004 0.000 0.000) 0.004 8.214 ( 0.004 0.001 0.000) 0.004 8.214 ( -0.030 -0.001 -0.000) 0.030 8.214 ( -0.030 -0.000 0.000) 0.030 11.044 ( 0.366 -0.000 0.000) 0.366 11.044 ( 0.366 -0.000 0.000) 0.366 11.061 ( -0.335 0.000 0.000) 0.335 11.061 ( -0.335 0.000 0.000) 0.335 13.265 ( 0.533 -0.000 -0.000) 0.533 13.265 ( 0.533 -0.000 0.000) 0.533 13.289 ( -0.457 0.000 -0.000) 0.457 13.289 ( -0.457 0.000 0.000) 0.457 15.806 ( 1.217 -0.000 -0.000) 1.217 15.806 ( 1.217 -0.000 0.000) 1.217 15.863 ( -1.127 0.000 -0.000) 1.127 15.863 ( -1.127 0.001 0.000) 1.127 17.123 ( 1.565 0.000 0.000) 1.565 17.123 ( 1.565 0.000 0.000) 1.565 17.204 ( -1.789 -0.000 0.000) 1.789 17.204 ( -1.789 -0.000 0.000) 1.789 18.974 ( 0.144 -0.000 -0.000) 0.144 18.974 ( 0.144 -0.000 0.000) 0.144 18.979 ( -0.094 0.000 -0.000) 0.094 18.979 ( -0.094 0.000 0.000) 0.094 ======================= Grid point 198 (63/63) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.656 ( -0.794 -0.011 0.000) 0.794 1.656 ( -0.794 -0.011 0.000) 0.794 1.656 ( 0.794 0.011 -0.000) 0.794 1.656 ( 0.794 0.011 0.000) 0.794 1.849 ( -0.018 -2.592 0.000) 2.592 1.849 ( -0.018 -2.592 0.000) 2.592 1.849 ( 0.018 2.592 0.000) 2.592 1.849 ( 0.018 2.592 0.000) 2.592 2.139 ( -1.132 -7.761 0.000) 7.843 2.139 ( -1.132 -7.761 -0.000) 7.843 2.139 ( 1.132 7.761 0.000) 7.843 2.139 ( 1.132 7.761 0.000) 7.843 2.281 ( -0.080 -2.155 0.000) 2.157 2.281 ( -0.080 -2.155 0.000) 2.157 2.281 ( 0.080 2.155 -0.000) 2.157 2.281 ( 0.080 2.155 0.000) 2.157 2.502 ( -0.826 -2.102 0.000) 2.258 2.502 ( -0.826 -2.102 0.000) 2.258 2.502 ( 0.826 2.102 0.000) 2.258 2.502 ( 0.826 2.102 0.000) 2.258 3.072 ( -1.956 -0.898 0.000) 2.152 3.072 ( -1.956 -0.898 0.000) 2.152 3.072 ( 1.956 0.898 0.000) 2.152 3.072 ( 1.956 0.898 0.000) 2.152 3.216 ( -0.107 -5.104 -0.000) 5.105 3.216 ( -0.107 -5.104 0.000) 5.105 3.216 ( 0.107 5.104 0.000) 5.105 3.216 ( 0.107 5.104 0.000) 5.105 3.436 ( -0.339 -1.476 0.000) 1.515 3.436 ( -0.339 -1.476 0.000) 1.515 3.436 ( 0.339 1.476 0.000) 1.515 3.436 ( 0.339 1.476 0.000) 1.515 3.537 ( -1.189 -0.338 -0.000) 1.236 3.537 ( -1.189 -0.338 0.000) 1.236 3.537 ( 1.189 0.338 0.000) 1.236 3.537 ( 1.189 0.338 0.000) 1.236 3.826 ( -0.119 -3.691 0.000) 3.693 3.826 ( -0.119 -3.691 0.000) 3.693 3.826 ( 0.119 3.691 0.000) 3.693 3.826 ( 0.119 3.691 0.000) 3.693 4.322 ( -3.699 -4.468 0.000) 5.801 4.322 ( -3.699 -4.468 0.000) 5.801 4.322 ( 3.699 4.468 -0.000) 5.801 4.322 ( 3.699 4.468 0.000) 5.801 4.530 ( -0.005 -1.445 0.000) 1.445 4.530 ( -0.005 -1.445 0.000) 1.445 4.530 ( 0.005 1.445 0.000) 1.445 4.530 ( 0.005 1.445 0.000) 1.445 5.068 ( -0.097 -1.171 0.000) 1.175 5.068 ( -0.097 -1.171 0.000) 1.175 5.068 ( 0.097 1.171 0.000) 1.175 5.068 ( 0.097 1.171 0.000) 1.175 5.658 ( -2.008 -0.093 -0.000) 2.010 5.658 ( -2.008 -0.093 0.000) 2.010 5.658 ( 2.008 0.093 -0.000) 2.010 5.658 ( 2.008 0.093 0.000) 2.010 5.946 ( -0.526 -0.917 0.000) 1.057 5.946 ( -0.526 -0.917 0.000) 1.057 5.946 ( 0.526 0.917 0.000) 1.057 5.946 ( 0.526 0.917 0.000) 1.057 8.214 ( -0.000 -2.906 0.000) 2.906 8.214 ( -0.000 -2.906 0.000) 2.906 8.214 ( 0.000 2.906 0.000) 2.906 8.214 ( 0.000 2.906 0.000) 2.906 11.053 ( -0.009 -14.314 0.000) 14.314 11.053 ( -0.009 -14.314 0.000) 14.314 11.053 ( 0.009 14.314 0.000) 14.314 11.053 ( 0.009 14.314 0.000) 14.314 13.278 ( -0.072 -3.412 0.000) 3.413 13.278 ( -0.072 -3.412 0.000) 3.413 13.278 ( 0.072 3.412 0.000) 3.413 13.278 ( 0.072 3.412 0.000) 3.413 15.835 ( -0.097 -14.211 0.000) 14.211 15.835 ( -0.097 -14.211 0.000) 14.211 15.835 ( 0.097 14.211 0.000) 14.212 15.835 ( 0.097 14.211 0.000) 14.212 17.163 ( -0.177 -15.797 0.000) 15.798 17.163 ( -0.177 -15.797 0.000) 15.798 17.163 ( 0.177 15.797 0.000) 15.798 17.163 ( 0.177 15.797 0.000) 15.798 18.977 ( -0.011 -1.222 0.000) 1.222 18.977 ( -0.011 -1.222 0.000) 1.222 18.977 ( 0.011 1.222 0.000) 1.222 18.977 ( 0.011 1.222 0.000) 1.222 =================== 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 3/16128 10.0 41.241 75.786 46.894 0.000 0.000 0.000 3/16128 20.0 11.311 38.636 14.531 0.000 0.000 -0.000 3/16128 30.0 5.683 23.772 7.727 0.000 0.000 -0.000 3/16128 40.0 3.706 17.238 5.229 0.000 0.000 -0.000 3/16128 50.0 2.755 13.692 3.969 0.000 0.000 -0.000 3/16128 60.0 2.204 11.458 3.212 0.000 0.000 -0.000 3/16128 70.0 1.846 9.910 2.705 0.000 0.000 -0.000 3/16128 80.0 1.594 8.771 2.342 0.000 0.000 -0.000 3/16128 90.0 1.406 7.900 2.069 0.000 0.000 -0.000 3/16128 100.0 1.261 7.211 1.857 0.000 0.000 -0.000 3/16128 110.0 1.145 6.653 1.686 0.000 0.000 -0.000 3/16128 120.0 1.051 6.190 1.547 0.000 0.000 -0.000 3/16128 130.0 0.972 5.799 1.431 0.000 0.000 -0.000 3/16128 140.0 0.906 5.463 1.333 0.000 0.000 -0.000 3/16128 150.0 0.848 5.170 1.248 0.000 0.000 -0.000 3/16128 160.0 0.799 4.910 1.175 0.000 0.000 -0.000 3/16128 170.0 0.755 4.678 1.110 0.000 0.000 -0.000 3/16128 180.0 0.716 4.470 1.053 0.000 0.000 -0.000 3/16128 190.0 0.682 4.280 1.002 0.000 0.000 0.000 3/16128 200.0 0.650 4.106 0.956 0.000 0.000 0.000 3/16128 210.0 0.622 3.947 0.915 0.000 0.000 0.000 3/16128 220.0 0.596 3.800 0.877 0.000 0.000 0.000 3/16128 230.0 0.573 3.663 0.842 0.000 0.000 0.000 3/16128 240.0 0.551 3.536 0.810 0.000 0.000 0.000 3/16128 250.0 0.531 3.418 0.781 0.000 0.000 0.000 3/16128 260.0 0.512 3.307 0.753 0.000 0.000 0.000 3/16128 270.0 0.495 3.203 0.728 0.000 0.000 0.000 3/16128 280.0 0.479 3.105 0.704 0.000 0.000 0.000 3/16128 290.0 0.464 3.013 0.682 0.000 0.000 0.000 3/16128 300.0 0.449 2.926 0.661 0.000 0.000 0.000 3/16128 310.0 0.436 2.843 0.641 0.000 0.000 0.000 3/16128 320.0 0.423 2.766 0.623 0.000 0.000 0.000 3/16128 330.0 0.412 2.692 0.605 0.000 0.000 0.000 3/16128 340.0 0.400 2.622 0.589 0.000 0.000 0.000 3/16128 350.0 0.390 2.555 0.573 0.000 0.000 0.000 3/16128 360.0 0.380 2.491 0.558 0.000 0.000 0.000 3/16128 370.0 0.370 2.431 0.544 0.000 0.000 0.000 3/16128 380.0 0.361 2.373 0.531 0.000 0.000 0.000 3/16128 390.0 0.352 2.318 0.518 0.000 0.000 0.000 3/16128 400.0 0.344 2.265 0.506 0.000 0.000 0.000 3/16128 410.0 0.336 2.215 0.494 0.000 0.000 0.000 3/16128 420.0 0.329 2.167 0.483 0.000 0.000 0.000 3/16128 430.0 0.321 2.121 0.473 0.000 0.000 0.000 3/16128 440.0 0.315 2.076 0.462 0.000 0.000 0.000 3/16128 450.0 0.308 2.034 0.453 0.000 0.000 0.000 3/16128 460.0 0.302 1.993 0.443 0.000 0.000 0.000 3/16128 470.0 0.295 1.953 0.434 0.000 0.000 0.000 3/16128 480.0 0.290 1.915 0.426 0.000 0.000 0.000 3/16128 490.0 0.284 1.879 0.417 0.000 0.000 0.000 3/16128 500.0 0.279 1.844 0.409 0.000 0.000 0.000 3/16128 510.0 0.273 1.810 0.402 0.000 0.000 0.000 3/16128 520.0 0.268 1.777 0.394 0.000 0.000 0.000 3/16128 530.0 0.263 1.746 0.387 0.000 0.000 0.000 3/16128 540.0 0.259 1.715 0.380 0.000 0.000 0.000 3/16128 550.0 0.254 1.686 0.374 0.000 0.000 0.000 3/16128 560.0 0.250 1.657 0.367 0.000 0.000 0.000 3/16128 570.0 0.246 1.630 0.361 0.000 0.000 0.000 3/16128 580.0 0.242 1.603 0.355 0.000 0.000 0.000 3/16128 590.0 0.238 1.577 0.349 0.000 0.000 0.000 3/16128 600.0 0.234 1.552 0.344 0.000 0.000 0.000 3/16128 610.0 0.230 1.528 0.338 0.000 0.000 0.000 3/16128 620.0 0.227 1.504 0.333 0.000 0.000 0.000 3/16128 630.0 0.223 1.482 0.328 0.000 0.000 0.000 3/16128 640.0 0.220 1.459 0.323 0.000 0.000 0.000 3/16128 650.0 0.216 1.438 0.318 0.000 0.000 0.000 3/16128 660.0 0.213 1.417 0.313 0.000 0.000 0.000 3/16128 670.0 0.210 1.397 0.309 0.000 0.000 0.000 3/16128 680.0 0.207 1.377 0.304 0.000 0.000 0.000 3/16128 690.0 0.204 1.358 0.300 0.000 0.000 0.000 3/16128 700.0 0.201 1.339 0.296 0.000 0.000 0.000 3/16128 710.0 0.199 1.321 0.292 0.000 0.000 0.000 3/16128 720.0 0.196 1.303 0.288 0.000 0.000 0.000 3/16128 730.0 0.193 1.286 0.284 0.000 0.000 0.000 3/16128 740.0 0.191 1.269 0.280 0.000 0.000 0.000 3/16128 750.0 0.188 1.253 0.277 0.000 0.000 0.000 3/16128 760.0 0.186 1.237 0.273 0.000 0.000 0.000 3/16128 770.0 0.184 1.221 0.270 0.000 0.000 0.000 3/16128 780.0 0.181 1.206 0.266 0.000 0.000 0.000 3/16128 790.0 0.179 1.191 0.263 0.000 0.000 0.000 3/16128 800.0 0.177 1.177 0.260 0.000 0.000 0.000 3/16128 810.0 0.175 1.163 0.257 0.000 0.000 0.000 3/16128 820.0 0.173 1.149 0.254 0.000 0.000 0.000 3/16128 830.0 0.171 1.136 0.251 0.000 0.000 0.000 3/16128 840.0 0.169 1.122 0.248 0.000 0.000 0.000 3/16128 850.0 0.167 1.110 0.245 0.000 0.000 0.000 3/16128 860.0 0.165 1.097 0.242 0.000 0.000 0.000 3/16128 870.0 0.163 1.085 0.239 0.000 0.000 0.000 3/16128 880.0 0.161 1.073 0.237 0.000 0.000 0.000 3/16128 890.0 0.159 1.061 0.234 0.000 0.000 0.000 3/16128 900.0 0.158 1.049 0.232 0.000 0.000 0.000 3/16128 910.0 0.156 1.038 0.229 0.000 0.000 0.000 3/16128 920.0 0.154 1.027 0.227 0.000 0.000 0.000 3/16128 930.0 0.153 1.016 0.224 0.000 0.000 0.000 3/16128 940.0 0.151 1.006 0.222 0.000 0.000 0.000 3/16128 950.0 0.149 0.995 0.220 0.000 0.000 0.000 3/16128 960.0 0.148 0.985 0.217 0.000 0.000 0.000 3/16128 970.0 0.146 0.975 0.215 0.000 0.000 0.000 3/16128 980.0 0.145 0.966 0.213 0.000 0.000 0.000 3/16128 990.0 0.143 0.956 0.211 0.000 0.000 0.000 3/16128 1000.0 0.142 0.947 0.209 0.000 0.000 0.000 3/16128 Thermal conductivity related properties were written into "kappa-m4124.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 20:15:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|