----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 03:45:49]------------------------- Compiled with OpenMP support (max 32 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 13.572674509999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.498768610000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.265401350000001 Atomic positions (fractional): *1 Te 0.98115712880943 0.25000000000000 0.28225238771492 127.600 2 Te 0.01884287119057 0.75000000000000 0.71774761228508 127.600 3 Te 0.48115712880943 0.25000000000000 0.21774761228508 127.600 4 Te 0.51884287119057 0.75000000000000 0.78225238771492 127.600 *5 Te 0.86418869899806 0.25000000000000 0.52401578773067 127.600 6 Te 0.13581130100194 0.75000000000000 0.47598421226933 127.600 7 Te 0.36418869899806 0.25000000000000 0.97598421226933 127.600 8 Te 0.63581130100194 0.75000000000000 0.02401578773067 127.600 *9 Te 0.78828443552515 0.25000000000000 0.82768082811575 127.600 10 Te 0.21171556447485 0.75000000000000 0.17231917188425 127.600 11 Te 0.28828443552515 0.25000000000000 0.67231917188425 127.600 12 Te 0.71171556447485 0.75000000000000 0.32768082811575 127.600 *13 Te 0.91684716041093 0.75000000000000 0.08209904096086 127.600 14 Te 0.08315283958907 0.25000000000000 0.91790095903915 127.600 15 Te 0.41684716041093 0.75000000000000 0.41790095903914 127.600 16 Te 0.58315283958907 0.25000000000000 0.58209904096085 127.600 *17 Ba 0.75545671119848 0.75000000000000 0.66486646926960 137.327 18 Ba 0.24454328880152 0.25000000000000 0.33513353073041 137.327 19 Ba 0.25545671119848 0.75000000000000 0.83513353073040 137.327 20 Ba 0.74454328880152 0.25000000000000 0.16486646926960 137.327 *21 Sm 0.57477736348503 0.25000000000000 0.90133816743258 150.360 22 Sm 0.42522263651497 0.75000000000000 0.09866183256742 150.360 23 Sm 0.07477736348503 0.25000000000000 0.59866183256742 150.360 24 Sm 0.92522263651497 0.75000000000000 0.40133816743258 150.360 *25 Sm 0.42704990968925 0.75000000000000 0.60669889040719 150.360 26 Sm 0.57295009031075 0.25000000000000 0.39330110959281 150.360 27 Sm 0.92704990968925 0.75000000000000 0.89330110959281 150.360 28 Sm 0.07295009031075 0.25000000000000 0.10669889040719 150.360 -------------------------------- unit cell --------------------------------- Lattice vectors: a 13.572674509999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.498768610000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.265401350000001 Atomic positions (fractional): *1 Te 0.98115712880943 0.25000000000000 0.28225238771492 127.600 > 1 2 Te 0.01884287119057 0.75000000000000 0.71774761228508 127.600 > 2 3 Te 0.48115712880943 0.25000000000000 0.21774761228508 127.600 > 3 4 Te 0.51884287119057 0.75000000000000 0.78225238771492 127.600 > 4 *5 Te 0.86418869899806 0.25000000000000 0.52401578773067 127.600 > 5 6 Te 0.13581130100194 0.75000000000000 0.47598421226933 127.600 > 6 7 Te 0.36418869899806 0.25000000000000 0.97598421226933 127.600 > 7 8 Te 0.63581130100194 0.75000000000000 0.02401578773067 127.600 > 8 *9 Te 0.78828443552515 0.25000000000000 0.82768082811575 127.600 > 9 10 Te 0.21171556447485 0.75000000000000 0.17231917188425 127.600 > 10 11 Te 0.28828443552515 0.25000000000000 0.67231917188425 127.600 > 11 12 Te 0.71171556447485 0.75000000000000 0.32768082811575 127.600 > 12 *13 Te 0.91684716041093 0.75000000000000 0.08209904096086 127.600 > 13 14 Te 0.08315283958907 0.25000000000000 0.91790095903915 127.600 > 14 15 Te 0.41684716041093 0.75000000000000 0.41790095903914 127.600 > 15 16 Te 0.58315283958907 0.25000000000000 0.58209904096085 127.600 > 16 *17 Ba 0.75545671119848 0.75000000000000 0.66486646926960 137.327 > 17 18 Ba 0.24454328880152 0.25000000000000 0.33513353073041 137.327 > 18 19 Ba 0.25545671119848 0.75000000000000 0.83513353073040 137.327 > 19 20 Ba 0.74454328880152 0.25000000000000 0.16486646926960 137.327 > 20 *21 Sm 0.57477736348503 0.25000000000000 0.90133816743258 150.360 > 21 22 Sm 0.42522263651497 0.75000000000000 0.09866183256742 150.360 > 22 23 Sm 0.07477736348503 0.25000000000000 0.59866183256742 150.360 > 23 24 Sm 0.92522263651497 0.75000000000000 0.40133816743258 150.360 > 24 *25 Sm 0.42704990968925 0.75000000000000 0.60669889040719 150.360 > 25 26 Sm 0.57295009031075 0.25000000000000 0.39330110959281 150.360 > 26 27 Sm 0.92704990968925 0.75000000000000 0.89330110959281 150.360 > 27 28 Sm 0.07295009031075 0.25000000000000 0.10669889040719 150.360 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.572674509999999 0.000000000000000 0.000000000000000 b 0.000000000000000 17.995074440000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.265401350000001 Atomic positions (fractional): *1 Te 0.98115712880943 0.06250000000000 0.28225238771492 127.600 > 1 2 Te 0.98115712880943 0.31250000000000 0.28225238771492 127.600 > 1 3 Te 0.98115712880943 0.56250000000000 0.28225238771492 127.600 > 1 4 Te 0.98115712880943 0.81250000000000 0.28225238771492 127.600 > 1 5 Te 0.01884287119057 0.18750000000000 0.71774761228508 127.600 > 2 6 Te 0.01884287119057 0.43750000000000 0.71774761228508 127.600 > 2 7 Te 0.01884287119057 0.68750000000000 0.71774761228508 127.600 > 2 8 Te 0.01884287119057 0.93750000000000 0.71774761228508 127.600 > 2 9 Te 0.48115712880943 0.06250000000000 0.21774761228508 127.600 > 3 10 Te 0.48115712880943 0.31250000000000 0.21774761228508 127.600 > 3 11 Te 0.48115712880943 0.56250000000000 0.21774761228508 127.600 > 3 12 Te 0.48115712880943 0.81250000000000 0.21774761228508 127.600 > 3 13 Te 0.51884287119057 0.18750000000000 0.78225238771492 127.600 > 4 14 Te 0.51884287119057 0.43750000000000 0.78225238771492 127.600 > 4 15 Te 0.51884287119057 0.68750000000000 0.78225238771492 127.600 > 4 16 Te 0.51884287119057 0.93750000000000 0.78225238771492 127.600 > 4 *17 Te 0.86418869899806 0.06250000000000 0.52401578773067 127.600 > 5 18 Te 0.86418869899806 0.31250000000000 0.52401578773067 127.600 > 5 19 Te 0.86418869899806 0.56250000000000 0.52401578773067 127.600 > 5 20 Te 0.86418869899806 0.81250000000000 0.52401578773067 127.600 > 5 21 Te 0.13581130100194 0.18750000000000 0.47598421226933 127.600 > 6 22 Te 0.13581130100194 0.43750000000000 0.47598421226933 127.600 > 6 23 Te 0.13581130100194 0.68750000000000 0.47598421226933 127.600 > 6 24 Te 0.13581130100194 0.93750000000000 0.47598421226933 127.600 > 6 25 Te 0.36418869899806 0.06250000000000 0.97598421226933 127.600 > 7 26 Te 0.36418869899806 0.31250000000000 0.97598421226933 127.600 > 7 27 Te 0.36418869899806 0.56250000000000 0.97598421226933 127.600 > 7 28 Te 0.36418869899806 0.81250000000000 0.97598421226933 127.600 > 7 29 Te 0.63581130100194 0.18750000000000 0.02401578773067 127.600 > 8 30 Te 0.63581130100194 0.43750000000000 0.02401578773067 127.600 > 8 31 Te 0.63581130100194 0.68750000000000 0.02401578773067 127.600 > 8 32 Te 0.63581130100194 0.93750000000000 0.02401578773067 127.600 > 8 *33 Te 0.78828443552515 0.06250000000000 0.82768082811575 127.600 > 9 34 Te 0.78828443552515 0.31250000000000 0.82768082811575 127.600 > 9 35 Te 0.78828443552515 0.56250000000000 0.82768082811575 127.600 > 9 36 Te 0.78828443552515 0.81250000000000 0.82768082811575 127.600 > 9 37 Te 0.21171556447485 0.18750000000000 0.17231917188425 127.600 > 10 38 Te 0.21171556447485 0.43750000000000 0.17231917188425 127.600 > 10 39 Te 0.21171556447485 0.68750000000000 0.17231917188425 127.600 > 10 40 Te 0.21171556447485 0.93750000000000 0.17231917188425 127.600 > 10 41 Te 0.28828443552515 0.06250000000000 0.67231917188425 127.600 > 11 42 Te 0.28828443552515 0.31250000000000 0.67231917188425 127.600 > 11 43 Te 0.28828443552515 0.56250000000000 0.67231917188425 127.600 > 11 44 Te 0.28828443552515 0.81250000000000 0.67231917188425 127.600 > 11 45 Te 0.71171556447485 0.18750000000000 0.32768082811575 127.600 > 12 46 Te 0.71171556447485 0.43750000000000 0.32768082811575 127.600 > 12 47 Te 0.71171556447485 0.68750000000000 0.32768082811575 127.600 > 12 48 Te 0.71171556447485 0.93750000000000 0.32768082811575 127.600 > 12 *49 Te 0.91684716041093 0.18750000000000 0.08209904096086 127.600 > 13 50 Te 0.91684716041093 0.43750000000000 0.08209904096086 127.600 > 13 51 Te 0.91684716041093 0.68750000000000 0.08209904096086 127.600 > 13 52 Te 0.91684716041093 0.93750000000000 0.08209904096086 127.600 > 13 53 Te 0.08315283958907 0.06250000000000 0.91790095903915 127.600 > 14 54 Te 0.08315283958907 0.31250000000000 0.91790095903915 127.600 > 14 55 Te 0.08315283958907 0.56250000000000 0.91790095903915 127.600 > 14 56 Te 0.08315283958907 0.81250000000000 0.91790095903915 127.600 > 14 57 Te 0.41684716041093 0.18750000000000 0.41790095903914 127.600 > 15 58 Te 0.41684716041093 0.43750000000000 0.41790095903914 127.600 > 15 59 Te 0.41684716041093 0.68750000000000 0.41790095903914 127.600 > 15 60 Te 0.41684716041093 0.93750000000000 0.41790095903914 127.600 > 15 61 Te 0.58315283958907 0.06250000000000 0.58209904096085 127.600 > 16 62 Te 0.58315283958907 0.31250000000000 0.58209904096085 127.600 > 16 63 Te 0.58315283958907 0.56250000000000 0.58209904096085 127.600 > 16 64 Te 0.58315283958907 0.81250000000000 0.58209904096085 127.600 > 16 *65 Ba 0.75545671119848 0.18750000000000 0.66486646926960 137.327 > 17 66 Ba 0.75545671119848 0.43750000000000 0.66486646926960 137.327 > 17 67 Ba 0.75545671119848 0.68750000000000 0.66486646926960 137.327 > 17 68 Ba 0.75545671119848 0.93750000000000 0.66486646926960 137.327 > 17 69 Ba 0.24454328880152 0.06250000000000 0.33513353073041 137.327 > 18 70 Ba 0.24454328880152 0.31250000000000 0.33513353073041 137.327 > 18 71 Ba 0.24454328880152 0.56250000000000 0.33513353073041 137.327 > 18 72 Ba 0.24454328880152 0.81250000000000 0.33513353073041 137.327 > 18 73 Ba 0.25545671119848 0.18750000000000 0.83513353073040 137.327 > 19 74 Ba 0.25545671119848 0.43750000000000 0.83513353073040 137.327 > 19 75 Ba 0.25545671119848 0.68750000000000 0.83513353073040 137.327 > 19 76 Ba 0.25545671119848 0.93750000000000 0.83513353073040 137.327 > 19 77 Ba 0.74454328880152 0.06250000000000 0.16486646926960 137.327 > 20 78 Ba 0.74454328880152 0.31250000000000 0.16486646926960 137.327 > 20 79 Ba 0.74454328880152 0.56250000000000 0.16486646926960 137.327 > 20 80 Ba 0.74454328880152 0.81250000000000 0.16486646926960 137.327 > 20 *81 Sm 0.57477736348503 0.06250000000000 0.90133816743258 150.360 > 21 82 Sm 0.57477736348503 0.31250000000000 0.90133816743258 150.360 > 21 83 Sm 0.57477736348503 0.56250000000000 0.90133816743258 150.360 > 21 84 Sm 0.57477736348503 0.81250000000000 0.90133816743258 150.360 > 21 85 Sm 0.42522263651497 0.18750000000000 0.09866183256742 150.360 > 22 86 Sm 0.42522263651497 0.43750000000000 0.09866183256742 150.360 > 22 87 Sm 0.42522263651497 0.68750000000000 0.09866183256742 150.360 > 22 88 Sm 0.42522263651497 0.93750000000000 0.09866183256742 150.360 > 22 89 Sm 0.07477736348503 0.06250000000000 0.59866183256742 150.360 > 23 90 Sm 0.07477736348503 0.31250000000000 0.59866183256742 150.360 > 23 91 Sm 0.07477736348503 0.56250000000000 0.59866183256742 150.360 > 23 92 Sm 0.07477736348503 0.81250000000000 0.59866183256742 150.360 > 23 93 Sm 0.92522263651497 0.18750000000000 0.40133816743258 150.360 > 24 94 Sm 0.92522263651497 0.43750000000000 0.40133816743258 150.360 > 24 95 Sm 0.92522263651497 0.68750000000000 0.40133816743258 150.360 > 24 96 Sm 0.92522263651497 0.93750000000000 0.40133816743258 150.360 > 24 *97 Sm 0.42704990968925 0.18750000000000 0.60669889040719 150.360 > 25 98 Sm 0.42704990968925 0.43750000000000 0.60669889040719 150.360 > 25 99 Sm 0.42704990968925 0.68750000000000 0.60669889040719 150.360 > 25 100 Sm 0.42704990968925 0.93750000000000 0.60669889040719 150.360 > 25 101 Sm 0.57295009031075 0.06250000000000 0.39330110959281 150.360 > 26 102 Sm 0.57295009031075 0.31250000000000 0.39330110959281 150.360 > 26 103 Sm 0.57295009031075 0.56250000000000 0.39330110959281 150.360 > 26 104 Sm 0.57295009031075 0.81250000000000 0.39330110959281 150.360 > 26 105 Sm 0.92704990968925 0.18750000000000 0.89330110959281 150.360 > 27 106 Sm 0.92704990968925 0.43750000000000 0.89330110959281 150.360 > 27 107 Sm 0.92704990968925 0.68750000000000 0.89330110959281 150.360 > 27 108 Sm 0.92704990968925 0.93750000000000 0.89330110959281 150.360 > 27 109 Sm 0.07295009031075 0.06250000000000 0.10669889040719 150.360 > 28 110 Sm 0.07295009031075 0.31250000000000 0.10669889040719 150.360 > 28 111 Sm 0.07295009031075 0.56250000000000 0.10669889040719 150.360 > 28 112 Sm 0.07295009031075 0.81250000000000 0.10669889040719 150.360 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.1402430 0.0000000 0.0000000 0.0000000 11.1893290 0.0000000 0.0000000 0.0000000 9.9958363 -------------------------- Born effective charges -------------------------- 1 Te -1.9589264 0.0000000 0.4839724 0.0000000 -3.1335468 0.0000000 0.7993560 0.0000000 -3.7667203 2 Te -1.9589264 0.0000000 0.4839724 0.0000000 -3.1335468 0.0000000 0.7993560 0.0000000 -3.7667203 3 Te -1.9589264 0.0000000 -0.4839724 0.0000000 -3.1335468 0.0000000 -0.7993560 0.0000000 -3.7667203 4 Te -1.9589264 0.0000000 -0.4839724 0.0000000 -3.1335468 0.0000000 -0.7993560 0.0000000 -3.7667203 5 Te -2.7124116 0.0000000 -0.0021447 0.0000000 -3.6409327 0.0000000 0.1266886 0.0000000 -3.0618700 6 Te -2.7124116 0.0000000 -0.0021447 0.0000000 -3.6409327 0.0000000 0.1266886 0.0000000 -3.0618700 7 Te -2.7124116 0.0000000 0.0021447 0.0000000 -3.6409327 0.0000000 -0.1266886 0.0000000 -3.0618700 8 Te -2.7124116 0.0000000 0.0021447 0.0000000 -3.6409327 0.0000000 -0.1266886 0.0000000 -3.0618700 9 Te -3.6353098 0.0000000 -0.2916304 0.0000000 -3.5440362 0.0000000 -0.2311606 0.0000000 -2.4268113 10 Te -3.6353098 0.0000000 -0.2916304 0.0000000 -3.5440362 0.0000000 -0.2311606 0.0000000 -2.4268113 11 Te -3.6353098 0.0000000 0.2916304 0.0000000 -3.5440362 0.0000000 0.2311606 0.0000000 -2.4268113 12 Te -3.6353098 0.0000000 0.2916304 0.0000000 -3.5440362 0.0000000 0.2311606 0.0000000 -2.4268113 13 Te -2.9367231 0.0000000 -0.3281728 0.0000000 -3.2123432 0.0000000 -0.3970157 0.0000000 -2.5784136 14 Te -2.9367231 0.0000000 -0.3281728 0.0000000 -3.2123432 0.0000000 -0.3970157 0.0000000 -2.5784136 15 Te -2.9367231 0.0000000 0.3281728 0.0000000 -3.2123432 0.0000000 0.3970157 0.0000000 -2.5784136 16 Te -2.9367231 0.0000000 0.3281728 0.0000000 -3.2123432 0.0000000 0.3970157 0.0000000 -2.5784136 17 Ba 3.1133399 0.0000000 0.0717228 0.0000000 2.6884781 0.0000000 -0.2001758 0.0000000 2.9448303 18 Ba 3.1133399 0.0000000 0.0717228 0.0000000 2.6884781 0.0000000 -0.2001758 0.0000000 2.9448303 19 Ba 3.1133399 0.0000000 -0.0717228 0.0000000 2.6884781 0.0000000 0.2001758 0.0000000 2.9448303 20 Ba 3.1133399 0.0000000 -0.0717228 0.0000000 2.6884781 0.0000000 0.2001758 0.0000000 2.9448303 21 Sm 3.9676510 0.0000000 -0.4939189 0.0000000 5.7042617 0.0000000 -0.1888105 0.0000000 4.0734702 22 Sm 3.9676510 0.0000000 -0.4939189 0.0000000 5.7042617 0.0000000 -0.1888105 0.0000000 4.0734702 23 Sm 3.9676510 0.0000000 0.4939189 0.0000000 5.7042617 0.0000000 0.1888105 0.0000000 4.0734702 24 Sm 3.9676510 0.0000000 0.4939189 0.0000000 5.7042617 0.0000000 0.1888105 0.0000000 4.0734702 25 Sm 4.1623798 0.0000000 -0.4765313 0.0000000 5.1381191 0.0000000 -0.2932830 0.0000000 4.8155148 26 Sm 4.1623798 0.0000000 -0.4765313 0.0000000 5.1381191 0.0000000 -0.2932830 0.0000000 4.8155148 27 Sm 4.1623798 0.0000000 0.4765313 0.0000000 5.1381191 0.0000000 0.2932830 0.0000000 4.8155148 28 Sm 4.1623798 0.0000000 0.4765313 0.0000000 5.1381191 0.0000000 0.2932830 0.0000000 4.8155148 ---------------------------------------------------------------------------- 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): 0.004 Solver_block: 100 / 480 - Time: 0.441 Solver_block: 200 / 480 - Time: 0.415 Solver_block: 300 / 480 - Time: 0.411 Solver_block: 400 / 480 - Time: 0.411 Solver_block: 480 / 480 - Time: 0.355 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.072 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 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 03:46:14]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 03:46:15]------------------------- Compiled with OpenMP support (max 32 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 13.572674509999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.498768610000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.265401350000001 Atomic positions (fractional): 1 Te 0.98115712880943 0.25000000000000 0.28225238771492 127.600 2 Te 0.01884287119057 0.75000000000000 0.71774761228508 127.600 3 Te 0.48115712880943 0.25000000000000 0.21774761228508 127.600 4 Te 0.51884287119057 0.75000000000000 0.78225238771492 127.600 5 Te 0.86418869899806 0.25000000000000 0.52401578773067 127.600 6 Te 0.13581130100194 0.75000000000000 0.47598421226933 127.600 7 Te 0.36418869899806 0.25000000000000 0.97598421226933 127.600 8 Te 0.63581130100194 0.75000000000000 0.02401578773067 127.600 9 Te 0.78828443552515 0.25000000000000 0.82768082811575 127.600 10 Te 0.21171556447485 0.75000000000000 0.17231917188425 127.600 11 Te 0.28828443552515 0.25000000000000 0.67231917188425 127.600 12 Te 0.71171556447485 0.75000000000000 0.32768082811575 127.600 13 Te 0.91684716041093 0.75000000000000 0.08209904096086 127.600 14 Te 0.08315283958907 0.25000000000000 0.91790095903915 127.600 15 Te 0.41684716041093 0.75000000000000 0.41790095903914 127.600 16 Te 0.58315283958907 0.25000000000000 0.58209904096085 127.600 17 Ba 0.75545671119848 0.75000000000000 0.66486646926960 137.327 18 Ba 0.24454328880152 0.25000000000000 0.33513353073041 137.327 19 Ba 0.25545671119848 0.75000000000000 0.83513353073040 137.327 20 Ba 0.74454328880152 0.25000000000000 0.16486646926960 137.327 21 Sm 0.57477736348503 0.25000000000000 0.90133816743258 150.360 22 Sm 0.42522263651497 0.75000000000000 0.09866183256742 150.360 23 Sm 0.07477736348503 0.25000000000000 0.59866183256742 150.360 24 Sm 0.92522263651497 0.75000000000000 0.40133816743258 150.360 25 Sm 0.42704990968925 0.75000000000000 0.60669889040719 150.360 26 Sm 0.57295009031075 0.25000000000000 0.39330110959281 150.360 27 Sm 0.92704990968925 0.75000000000000 0.89330110959281 150.360 28 Sm 0.07295009031075 0.25000000000000 0.10669889040719 150.360 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.572674509999999 0.000000000000000 0.000000000000000 b 0.000000000000000 17.995074440000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.265401350000001 Atomic positions (fractional): 1 Te 0.98115712880943 0.06250000000000 0.28225238771492 127.600 > 1 2 Te 0.98115712880943 0.31250000000000 0.28225238771492 127.600 > 1 3 Te 0.98115712880943 0.56250000000000 0.28225238771492 127.600 > 1 4 Te 0.98115712880943 0.81250000000000 0.28225238771492 127.600 > 1 5 Te 0.01884287119057 0.18750000000000 0.71774761228508 127.600 > 5 6 Te 0.01884287119057 0.43750000000000 0.71774761228508 127.600 > 5 7 Te 0.01884287119057 0.68750000000000 0.71774761228508 127.600 > 5 8 Te 0.01884287119057 0.93750000000000 0.71774761228508 127.600 > 5 9 Te 0.48115712880943 0.06250000000000 0.21774761228508 127.600 > 9 10 Te 0.48115712880943 0.31250000000000 0.21774761228508 127.600 > 9 11 Te 0.48115712880943 0.56250000000000 0.21774761228508 127.600 > 9 12 Te 0.48115712880943 0.81250000000000 0.21774761228508 127.600 > 9 13 Te 0.51884287119057 0.18750000000000 0.78225238771492 127.600 > 13 14 Te 0.51884287119057 0.43750000000000 0.78225238771492 127.600 > 13 15 Te 0.51884287119057 0.68750000000000 0.78225238771492 127.600 > 13 16 Te 0.51884287119057 0.93750000000000 0.78225238771492 127.600 > 13 17 Te 0.86418869899806 0.06250000000000 0.52401578773067 127.600 > 17 18 Te 0.86418869899806 0.31250000000000 0.52401578773067 127.600 > 17 19 Te 0.86418869899806 0.56250000000000 0.52401578773067 127.600 > 17 20 Te 0.86418869899806 0.81250000000000 0.52401578773067 127.600 > 17 21 Te 0.13581130100194 0.18750000000000 0.47598421226933 127.600 > 21 22 Te 0.13581130100194 0.43750000000000 0.47598421226933 127.600 > 21 23 Te 0.13581130100194 0.68750000000000 0.47598421226933 127.600 > 21 24 Te 0.13581130100194 0.93750000000000 0.47598421226933 127.600 > 21 25 Te 0.36418869899806 0.06250000000000 0.97598421226933 127.600 > 25 26 Te 0.36418869899806 0.31250000000000 0.97598421226933 127.600 > 25 27 Te 0.36418869899806 0.56250000000000 0.97598421226933 127.600 > 25 28 Te 0.36418869899806 0.81250000000000 0.97598421226933 127.600 > 25 29 Te 0.63581130100194 0.18750000000000 0.02401578773067 127.600 > 29 30 Te 0.63581130100194 0.43750000000000 0.02401578773067 127.600 > 29 31 Te 0.63581130100194 0.68750000000000 0.02401578773067 127.600 > 29 32 Te 0.63581130100194 0.93750000000000 0.02401578773067 127.600 > 29 33 Te 0.78828443552515 0.06250000000000 0.82768082811575 127.600 > 33 34 Te 0.78828443552515 0.31250000000000 0.82768082811575 127.600 > 33 35 Te 0.78828443552515 0.56250000000000 0.82768082811575 127.600 > 33 36 Te 0.78828443552515 0.81250000000000 0.82768082811575 127.600 > 33 37 Te 0.21171556447485 0.18750000000000 0.17231917188425 127.600 > 37 38 Te 0.21171556447485 0.43750000000000 0.17231917188425 127.600 > 37 39 Te 0.21171556447485 0.68750000000000 0.17231917188425 127.600 > 37 40 Te 0.21171556447485 0.93750000000000 0.17231917188425 127.600 > 37 41 Te 0.28828443552515 0.06250000000000 0.67231917188425 127.600 > 41 42 Te 0.28828443552515 0.31250000000000 0.67231917188425 127.600 > 41 43 Te 0.28828443552515 0.56250000000000 0.67231917188425 127.600 > 41 44 Te 0.28828443552515 0.81250000000000 0.67231917188425 127.600 > 41 45 Te 0.71171556447485 0.18750000000000 0.32768082811575 127.600 > 45 46 Te 0.71171556447485 0.43750000000000 0.32768082811575 127.600 > 45 47 Te 0.71171556447485 0.68750000000000 0.32768082811575 127.600 > 45 48 Te 0.71171556447485 0.93750000000000 0.32768082811575 127.600 > 45 49 Te 0.91684716041093 0.18750000000000 0.08209904096086 127.600 > 49 50 Te 0.91684716041093 0.43750000000000 0.08209904096086 127.600 > 49 51 Te 0.91684716041093 0.68750000000000 0.08209904096086 127.600 > 49 52 Te 0.91684716041093 0.93750000000000 0.08209904096086 127.600 > 49 53 Te 0.08315283958907 0.06250000000000 0.91790095903915 127.600 > 53 54 Te 0.08315283958907 0.31250000000000 0.91790095903915 127.600 > 53 55 Te 0.08315283958907 0.56250000000000 0.91790095903915 127.600 > 53 56 Te 0.08315283958907 0.81250000000000 0.91790095903915 127.600 > 53 57 Te 0.41684716041093 0.18750000000000 0.41790095903914 127.600 > 57 58 Te 0.41684716041093 0.43750000000000 0.41790095903914 127.600 > 57 59 Te 0.41684716041093 0.68750000000000 0.41790095903914 127.600 > 57 60 Te 0.41684716041093 0.93750000000000 0.41790095903914 127.600 > 57 61 Te 0.58315283958907 0.06250000000000 0.58209904096085 127.600 > 61 62 Te 0.58315283958907 0.31250000000000 0.58209904096085 127.600 > 61 63 Te 0.58315283958907 0.56250000000000 0.58209904096085 127.600 > 61 64 Te 0.58315283958907 0.81250000000000 0.58209904096085 127.600 > 61 65 Ba 0.75545671119848 0.18750000000000 0.66486646926960 137.327 > 65 66 Ba 0.75545671119848 0.43750000000000 0.66486646926960 137.327 > 65 67 Ba 0.75545671119848 0.68750000000000 0.66486646926960 137.327 > 65 68 Ba 0.75545671119848 0.93750000000000 0.66486646926960 137.327 > 65 69 Ba 0.24454328880152 0.06250000000000 0.33513353073041 137.327 > 69 70 Ba 0.24454328880152 0.31250000000000 0.33513353073041 137.327 > 69 71 Ba 0.24454328880152 0.56250000000000 0.33513353073041 137.327 > 69 72 Ba 0.24454328880152 0.81250000000000 0.33513353073041 137.327 > 69 73 Ba 0.25545671119848 0.18750000000000 0.83513353073040 137.327 > 73 74 Ba 0.25545671119848 0.43750000000000 0.83513353073040 137.327 > 73 75 Ba 0.25545671119848 0.68750000000000 0.83513353073040 137.327 > 73 76 Ba 0.25545671119848 0.93750000000000 0.83513353073040 137.327 > 73 77 Ba 0.74454328880152 0.06250000000000 0.16486646926960 137.327 > 77 78 Ba 0.74454328880152 0.31250000000000 0.16486646926960 137.327 > 77 79 Ba 0.74454328880152 0.56250000000000 0.16486646926960 137.327 > 77 80 Ba 0.74454328880152 0.81250000000000 0.16486646926960 137.327 > 77 81 Sm 0.57477736348503 0.06250000000000 0.90133816743258 150.360 > 81 82 Sm 0.57477736348503 0.31250000000000 0.90133816743258 150.360 > 81 83 Sm 0.57477736348503 0.56250000000000 0.90133816743258 150.360 > 81 84 Sm 0.57477736348503 0.81250000000000 0.90133816743258 150.360 > 81 85 Sm 0.42522263651497 0.18750000000000 0.09866183256742 150.360 > 85 86 Sm 0.42522263651497 0.43750000000000 0.09866183256742 150.360 > 85 87 Sm 0.42522263651497 0.68750000000000 0.09866183256742 150.360 > 85 88 Sm 0.42522263651497 0.93750000000000 0.09866183256742 150.360 > 85 89 Sm 0.07477736348503 0.06250000000000 0.59866183256742 150.360 > 89 90 Sm 0.07477736348503 0.31250000000000 0.59866183256742 150.360 > 89 91 Sm 0.07477736348503 0.56250000000000 0.59866183256742 150.360 > 89 92 Sm 0.07477736348503 0.81250000000000 0.59866183256742 150.360 > 89 93 Sm 0.92522263651497 0.18750000000000 0.40133816743258 150.360 > 93 94 Sm 0.92522263651497 0.43750000000000 0.40133816743258 150.360 > 93 95 Sm 0.92522263651497 0.68750000000000 0.40133816743258 150.360 > 93 96 Sm 0.92522263651497 0.93750000000000 0.40133816743258 150.360 > 93 97 Sm 0.42704990968925 0.18750000000000 0.60669889040719 150.360 > 97 98 Sm 0.42704990968925 0.43750000000000 0.60669889040719 150.360 > 97 99 Sm 0.42704990968925 0.68750000000000 0.60669889040719 150.360 > 97 100 Sm 0.42704990968925 0.93750000000000 0.60669889040719 150.360 > 97 101 Sm 0.57295009031075 0.06250000000000 0.39330110959281 150.360 > 101 102 Sm 0.57295009031075 0.31250000000000 0.39330110959281 150.360 > 101 103 Sm 0.57295009031075 0.56250000000000 0.39330110959281 150.360 > 101 104 Sm 0.57295009031075 0.81250000000000 0.39330110959281 150.360 > 101 105 Sm 0.92704990968925 0.18750000000000 0.89330110959281 150.360 > 105 106 Sm 0.92704990968925 0.43750000000000 0.89330110959281 150.360 > 105 107 Sm 0.92704990968925 0.68750000000000 0.89330110959281 150.360 > 105 108 Sm 0.92704990968925 0.93750000000000 0.89330110959281 150.360 > 105 109 Sm 0.07295009031075 0.06250000000000 0.10669889040719 150.360 > 109 110 Sm 0.07295009031075 0.31250000000000 0.10669889040719 150.360 > 109 111 Sm 0.07295009031075 0.56250000000000 0.10669889040719 150.360 > 109 112 Sm 0.07295009031075 0.81250000000000 0.10669889040719 150.360 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.1402430 0.0000000 0.0000000 0.0000000 11.1893290 0.0000000 0.0000000 0.0000000 9.9958363 -------------------------- Born effective charges -------------------------- 1 Te -1.9589264 0.0000000 0.4839724 0.0000000 -3.1335468 0.0000000 0.7993560 0.0000000 -3.7667203 2 Te -1.9589264 0.0000000 0.4839724 0.0000000 -3.1335468 0.0000000 0.7993560 0.0000000 -3.7667203 3 Te -1.9589264 0.0000000 -0.4839724 0.0000000 -3.1335468 0.0000000 -0.7993560 0.0000000 -3.7667203 4 Te -1.9589264 0.0000000 -0.4839724 0.0000000 -3.1335468 0.0000000 -0.7993560 0.0000000 -3.7667203 5 Te -2.7124116 0.0000000 -0.0021447 0.0000000 -3.6409327 0.0000000 0.1266886 0.0000000 -3.0618700 6 Te -2.7124116 0.0000000 -0.0021447 0.0000000 -3.6409327 0.0000000 0.1266886 0.0000000 -3.0618700 7 Te -2.7124116 0.0000000 0.0021447 0.0000000 -3.6409327 0.0000000 -0.1266886 0.0000000 -3.0618700 8 Te -2.7124116 0.0000000 0.0021447 0.0000000 -3.6409327 0.0000000 -0.1266886 0.0000000 -3.0618700 9 Te -3.6353098 0.0000000 -0.2916304 0.0000000 -3.5440362 0.0000000 -0.2311606 0.0000000 -2.4268113 10 Te -3.6353098 0.0000000 -0.2916304 0.0000000 -3.5440362 0.0000000 -0.2311606 0.0000000 -2.4268113 11 Te -3.6353098 0.0000000 0.2916304 0.0000000 -3.5440362 0.0000000 0.2311606 0.0000000 -2.4268113 12 Te -3.6353098 0.0000000 0.2916304 0.0000000 -3.5440362 0.0000000 0.2311606 0.0000000 -2.4268113 13 Te -2.9367231 0.0000000 -0.3281728 0.0000000 -3.2123432 0.0000000 -0.3970157 0.0000000 -2.5784136 14 Te -2.9367231 0.0000000 -0.3281728 0.0000000 -3.2123432 0.0000000 -0.3970157 0.0000000 -2.5784136 15 Te -2.9367231 0.0000000 0.3281728 0.0000000 -3.2123432 0.0000000 0.3970157 0.0000000 -2.5784136 16 Te -2.9367231 0.0000000 0.3281728 0.0000000 -3.2123432 0.0000000 0.3970157 0.0000000 -2.5784136 17 Ba 3.1133399 0.0000000 0.0717228 0.0000000 2.6884781 0.0000000 -0.2001758 0.0000000 2.9448303 18 Ba 3.1133399 0.0000000 0.0717228 0.0000000 2.6884781 0.0000000 -0.2001758 0.0000000 2.9448303 19 Ba 3.1133399 0.0000000 -0.0717228 0.0000000 2.6884781 0.0000000 0.2001758 0.0000000 2.9448303 20 Ba 3.1133399 0.0000000 -0.0717228 0.0000000 2.6884781 0.0000000 0.2001758 0.0000000 2.9448303 21 Sm 3.9676510 0.0000000 -0.4939189 0.0000000 5.7042617 0.0000000 -0.1888105 0.0000000 4.0734702 22 Sm 3.9676510 0.0000000 -0.4939189 0.0000000 5.7042617 0.0000000 -0.1888105 0.0000000 4.0734702 23 Sm 3.9676510 0.0000000 0.4939189 0.0000000 5.7042617 0.0000000 0.1888105 0.0000000 4.0734702 24 Sm 3.9676510 0.0000000 0.4939189 0.0000000 5.7042617 0.0000000 0.1888105 0.0000000 4.0734702 25 Sm 4.1623798 0.0000000 -0.4765313 0.0000000 5.1381191 0.0000000 -0.2932830 0.0000000 4.8155148 26 Sm 4.1623798 0.0000000 -0.4765313 0.0000000 5.1381191 0.0000000 -0.2932830 0.0000000 4.8155148 27 Sm 4.1623798 0.0000000 0.4765313 0.0000000 5.1381191 0.0000000 0.2932830 0.0000000 4.8155148 28 Sm 4.1623798 0.0000000 0.4765313 0.0000000 5.1381191 0.0000000 0.2932830 0.0000000 4.8155148 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (yxy) 0.00000000 (yxy) 0.00000000 (yyx) 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 03:46:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 03:46:42]------------------------- Compiled with OpenMP support (max 32 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 13.572674509999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.498768610000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.265401350000001 Atomic positions (fractional): 1 Te 0.98115712880943 0.25000000000000 0.28225238771492 127.600 2 Te 0.01884287119057 0.75000000000000 0.71774761228508 127.600 3 Te 0.48115712880943 0.25000000000000 0.21774761228508 127.600 4 Te 0.51884287119057 0.75000000000000 0.78225238771492 127.600 5 Te 0.86418869899806 0.25000000000000 0.52401578773067 127.600 6 Te 0.13581130100194 0.75000000000000 0.47598421226933 127.600 7 Te 0.36418869899806 0.25000000000000 0.97598421226933 127.600 8 Te 0.63581130100194 0.75000000000000 0.02401578773067 127.600 9 Te 0.78828443552515 0.25000000000000 0.82768082811575 127.600 10 Te 0.21171556447485 0.75000000000000 0.17231917188425 127.600 11 Te 0.28828443552515 0.25000000000000 0.67231917188425 127.600 12 Te 0.71171556447485 0.75000000000000 0.32768082811575 127.600 13 Te 0.91684716041093 0.75000000000000 0.08209904096086 127.600 14 Te 0.08315283958907 0.25000000000000 0.91790095903915 127.600 15 Te 0.41684716041093 0.75000000000000 0.41790095903914 127.600 16 Te 0.58315283958907 0.25000000000000 0.58209904096085 127.600 17 Ba 0.75545671119848 0.75000000000000 0.66486646926960 137.327 18 Ba 0.24454328880152 0.25000000000000 0.33513353073041 137.327 19 Ba 0.25545671119848 0.75000000000000 0.83513353073040 137.327 20 Ba 0.74454328880152 0.25000000000000 0.16486646926960 137.327 21 Sm 0.57477736348503 0.25000000000000 0.90133816743258 150.360 22 Sm 0.42522263651497 0.75000000000000 0.09866183256742 150.360 23 Sm 0.07477736348503 0.25000000000000 0.59866183256742 150.360 24 Sm 0.92522263651497 0.75000000000000 0.40133816743258 150.360 25 Sm 0.42704990968925 0.75000000000000 0.60669889040719 150.360 26 Sm 0.57295009031075 0.25000000000000 0.39330110959281 150.360 27 Sm 0.92704990968925 0.75000000000000 0.89330110959281 150.360 28 Sm 0.07295009031075 0.25000000000000 0.10669889040719 150.360 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.572674509999999 0.000000000000000 0.000000000000000 b 0.000000000000000 17.995074440000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.265401350000001 Atomic positions (fractional): 1 Te 0.98115712880943 0.06250000000000 0.28225238771492 127.600 > 1 2 Te 0.98115712880943 0.31250000000000 0.28225238771492 127.600 > 1 3 Te 0.98115712880943 0.56250000000000 0.28225238771492 127.600 > 1 4 Te 0.98115712880943 0.81250000000000 0.28225238771492 127.600 > 1 5 Te 0.01884287119057 0.18750000000000 0.71774761228508 127.600 > 5 6 Te 0.01884287119057 0.43750000000000 0.71774761228508 127.600 > 5 7 Te 0.01884287119057 0.68750000000000 0.71774761228508 127.600 > 5 8 Te 0.01884287119057 0.93750000000000 0.71774761228508 127.600 > 5 9 Te 0.48115712880943 0.06250000000000 0.21774761228508 127.600 > 9 10 Te 0.48115712880943 0.31250000000000 0.21774761228508 127.600 > 9 11 Te 0.48115712880943 0.56250000000000 0.21774761228508 127.600 > 9 12 Te 0.48115712880943 0.81250000000000 0.21774761228508 127.600 > 9 13 Te 0.51884287119057 0.18750000000000 0.78225238771492 127.600 > 13 14 Te 0.51884287119057 0.43750000000000 0.78225238771492 127.600 > 13 15 Te 0.51884287119057 0.68750000000000 0.78225238771492 127.600 > 13 16 Te 0.51884287119057 0.93750000000000 0.78225238771492 127.600 > 13 17 Te 0.86418869899806 0.06250000000000 0.52401578773067 127.600 > 17 18 Te 0.86418869899806 0.31250000000000 0.52401578773067 127.600 > 17 19 Te 0.86418869899806 0.56250000000000 0.52401578773067 127.600 > 17 20 Te 0.86418869899806 0.81250000000000 0.52401578773067 127.600 > 17 21 Te 0.13581130100194 0.18750000000000 0.47598421226933 127.600 > 21 22 Te 0.13581130100194 0.43750000000000 0.47598421226933 127.600 > 21 23 Te 0.13581130100194 0.68750000000000 0.47598421226933 127.600 > 21 24 Te 0.13581130100194 0.93750000000000 0.47598421226933 127.600 > 21 25 Te 0.36418869899806 0.06250000000000 0.97598421226933 127.600 > 25 26 Te 0.36418869899806 0.31250000000000 0.97598421226933 127.600 > 25 27 Te 0.36418869899806 0.56250000000000 0.97598421226933 127.600 > 25 28 Te 0.36418869899806 0.81250000000000 0.97598421226933 127.600 > 25 29 Te 0.63581130100194 0.18750000000000 0.02401578773067 127.600 > 29 30 Te 0.63581130100194 0.43750000000000 0.02401578773067 127.600 > 29 31 Te 0.63581130100194 0.68750000000000 0.02401578773067 127.600 > 29 32 Te 0.63581130100194 0.93750000000000 0.02401578773067 127.600 > 29 33 Te 0.78828443552515 0.06250000000000 0.82768082811575 127.600 > 33 34 Te 0.78828443552515 0.31250000000000 0.82768082811575 127.600 > 33 35 Te 0.78828443552515 0.56250000000000 0.82768082811575 127.600 > 33 36 Te 0.78828443552515 0.81250000000000 0.82768082811575 127.600 > 33 37 Te 0.21171556447485 0.18750000000000 0.17231917188425 127.600 > 37 38 Te 0.21171556447485 0.43750000000000 0.17231917188425 127.600 > 37 39 Te 0.21171556447485 0.68750000000000 0.17231917188425 127.600 > 37 40 Te 0.21171556447485 0.93750000000000 0.17231917188425 127.600 > 37 41 Te 0.28828443552515 0.06250000000000 0.67231917188425 127.600 > 41 42 Te 0.28828443552515 0.31250000000000 0.67231917188425 127.600 > 41 43 Te 0.28828443552515 0.56250000000000 0.67231917188425 127.600 > 41 44 Te 0.28828443552515 0.81250000000000 0.67231917188425 127.600 > 41 45 Te 0.71171556447485 0.18750000000000 0.32768082811575 127.600 > 45 46 Te 0.71171556447485 0.43750000000000 0.32768082811575 127.600 > 45 47 Te 0.71171556447485 0.68750000000000 0.32768082811575 127.600 > 45 48 Te 0.71171556447485 0.93750000000000 0.32768082811575 127.600 > 45 49 Te 0.91684716041093 0.18750000000000 0.08209904096086 127.600 > 49 50 Te 0.91684716041093 0.43750000000000 0.08209904096086 127.600 > 49 51 Te 0.91684716041093 0.68750000000000 0.08209904096086 127.600 > 49 52 Te 0.91684716041093 0.93750000000000 0.08209904096086 127.600 > 49 53 Te 0.08315283958907 0.06250000000000 0.91790095903915 127.600 > 53 54 Te 0.08315283958907 0.31250000000000 0.91790095903915 127.600 > 53 55 Te 0.08315283958907 0.56250000000000 0.91790095903915 127.600 > 53 56 Te 0.08315283958907 0.81250000000000 0.91790095903915 127.600 > 53 57 Te 0.41684716041093 0.18750000000000 0.41790095903914 127.600 > 57 58 Te 0.41684716041093 0.43750000000000 0.41790095903914 127.600 > 57 59 Te 0.41684716041093 0.68750000000000 0.41790095903914 127.600 > 57 60 Te 0.41684716041093 0.93750000000000 0.41790095903914 127.600 > 57 61 Te 0.58315283958907 0.06250000000000 0.58209904096085 127.600 > 61 62 Te 0.58315283958907 0.31250000000000 0.58209904096085 127.600 > 61 63 Te 0.58315283958907 0.56250000000000 0.58209904096085 127.600 > 61 64 Te 0.58315283958907 0.81250000000000 0.58209904096085 127.600 > 61 65 Ba 0.75545671119848 0.18750000000000 0.66486646926960 137.327 > 65 66 Ba 0.75545671119848 0.43750000000000 0.66486646926960 137.327 > 65 67 Ba 0.75545671119848 0.68750000000000 0.66486646926960 137.327 > 65 68 Ba 0.75545671119848 0.93750000000000 0.66486646926960 137.327 > 65 69 Ba 0.24454328880152 0.06250000000000 0.33513353073041 137.327 > 69 70 Ba 0.24454328880152 0.31250000000000 0.33513353073041 137.327 > 69 71 Ba 0.24454328880152 0.56250000000000 0.33513353073041 137.327 > 69 72 Ba 0.24454328880152 0.81250000000000 0.33513353073041 137.327 > 69 73 Ba 0.25545671119848 0.18750000000000 0.83513353073040 137.327 > 73 74 Ba 0.25545671119848 0.43750000000000 0.83513353073040 137.327 > 73 75 Ba 0.25545671119848 0.68750000000000 0.83513353073040 137.327 > 73 76 Ba 0.25545671119848 0.93750000000000 0.83513353073040 137.327 > 73 77 Ba 0.74454328880152 0.06250000000000 0.16486646926960 137.327 > 77 78 Ba 0.74454328880152 0.31250000000000 0.16486646926960 137.327 > 77 79 Ba 0.74454328880152 0.56250000000000 0.16486646926960 137.327 > 77 80 Ba 0.74454328880152 0.81250000000000 0.16486646926960 137.327 > 77 81 Sm 0.57477736348503 0.06250000000000 0.90133816743258 150.360 > 81 82 Sm 0.57477736348503 0.31250000000000 0.90133816743258 150.360 > 81 83 Sm 0.57477736348503 0.56250000000000 0.90133816743258 150.360 > 81 84 Sm 0.57477736348503 0.81250000000000 0.90133816743258 150.360 > 81 85 Sm 0.42522263651497 0.18750000000000 0.09866183256742 150.360 > 85 86 Sm 0.42522263651497 0.43750000000000 0.09866183256742 150.360 > 85 87 Sm 0.42522263651497 0.68750000000000 0.09866183256742 150.360 > 85 88 Sm 0.42522263651497 0.93750000000000 0.09866183256742 150.360 > 85 89 Sm 0.07477736348503 0.06250000000000 0.59866183256742 150.360 > 89 90 Sm 0.07477736348503 0.31250000000000 0.59866183256742 150.360 > 89 91 Sm 0.07477736348503 0.56250000000000 0.59866183256742 150.360 > 89 92 Sm 0.07477736348503 0.81250000000000 0.59866183256742 150.360 > 89 93 Sm 0.92522263651497 0.18750000000000 0.40133816743258 150.360 > 93 94 Sm 0.92522263651497 0.43750000000000 0.40133816743258 150.360 > 93 95 Sm 0.92522263651497 0.68750000000000 0.40133816743258 150.360 > 93 96 Sm 0.92522263651497 0.93750000000000 0.40133816743258 150.360 > 93 97 Sm 0.42704990968925 0.18750000000000 0.60669889040719 150.360 > 97 98 Sm 0.42704990968925 0.43750000000000 0.60669889040719 150.360 > 97 99 Sm 0.42704990968925 0.68750000000000 0.60669889040719 150.360 > 97 100 Sm 0.42704990968925 0.93750000000000 0.60669889040719 150.360 > 97 101 Sm 0.57295009031075 0.06250000000000 0.39330110959281 150.360 > 101 102 Sm 0.57295009031075 0.31250000000000 0.39330110959281 150.360 > 101 103 Sm 0.57295009031075 0.56250000000000 0.39330110959281 150.360 > 101 104 Sm 0.57295009031075 0.81250000000000 0.39330110959281 150.360 > 101 105 Sm 0.92704990968925 0.18750000000000 0.89330110959281 150.360 > 105 106 Sm 0.92704990968925 0.43750000000000 0.89330110959281 150.360 > 105 107 Sm 0.92704990968925 0.68750000000000 0.89330110959281 150.360 > 105 108 Sm 0.92704990968925 0.93750000000000 0.89330110959281 150.360 > 105 109 Sm 0.07295009031075 0.06250000000000 0.10669889040719 150.360 > 109 110 Sm 0.07295009031075 0.31250000000000 0.10669889040719 150.360 > 109 111 Sm 0.07295009031075 0.56250000000000 0.10669889040719 150.360 > 109 112 Sm 0.07295009031075 0.81250000000000 0.10669889040719 150.360 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 10.1402430 0.0000000 0.0000000 0.0000000 11.1893290 0.0000000 0.0000000 0.0000000 9.9958363 -------------------------- Born effective charges -------------------------- 1 Te -1.9589264 0.0000000 0.4839724 0.0000000 -3.1335468 0.0000000 0.7993560 0.0000000 -3.7667203 2 Te -1.9589264 0.0000000 0.4839724 0.0000000 -3.1335468 0.0000000 0.7993560 0.0000000 -3.7667203 3 Te -1.9589264 0.0000000 -0.4839724 0.0000000 -3.1335468 0.0000000 -0.7993560 0.0000000 -3.7667203 4 Te -1.9589264 0.0000000 -0.4839724 0.0000000 -3.1335468 0.0000000 -0.7993560 0.0000000 -3.7667203 5 Te -2.7124116 0.0000000 -0.0021447 0.0000000 -3.6409327 0.0000000 0.1266886 0.0000000 -3.0618700 6 Te -2.7124116 0.0000000 -0.0021447 0.0000000 -3.6409327 0.0000000 0.1266886 0.0000000 -3.0618700 7 Te -2.7124116 0.0000000 0.0021447 0.0000000 -3.6409327 0.0000000 -0.1266886 0.0000000 -3.0618700 8 Te -2.7124116 0.0000000 0.0021447 0.0000000 -3.6409327 0.0000000 -0.1266886 0.0000000 -3.0618700 9 Te -3.6353098 0.0000000 -0.2916304 0.0000000 -3.5440362 0.0000000 -0.2311606 0.0000000 -2.4268113 10 Te -3.6353098 0.0000000 -0.2916304 0.0000000 -3.5440362 0.0000000 -0.2311606 0.0000000 -2.4268113 11 Te -3.6353098 0.0000000 0.2916304 0.0000000 -3.5440362 0.0000000 0.2311606 0.0000000 -2.4268113 12 Te -3.6353098 0.0000000 0.2916304 0.0000000 -3.5440362 0.0000000 0.2311606 0.0000000 -2.4268113 13 Te -2.9367231 0.0000000 -0.3281728 0.0000000 -3.2123432 0.0000000 -0.3970157 0.0000000 -2.5784136 14 Te -2.9367231 0.0000000 -0.3281728 0.0000000 -3.2123432 0.0000000 -0.3970157 0.0000000 -2.5784136 15 Te -2.9367231 0.0000000 0.3281728 0.0000000 -3.2123432 0.0000000 0.3970157 0.0000000 -2.5784136 16 Te -2.9367231 0.0000000 0.3281728 0.0000000 -3.2123432 0.0000000 0.3970157 0.0000000 -2.5784136 17 Ba 3.1133399 0.0000000 0.0717228 0.0000000 2.6884781 0.0000000 -0.2001758 0.0000000 2.9448303 18 Ba 3.1133399 0.0000000 0.0717228 0.0000000 2.6884781 0.0000000 -0.2001758 0.0000000 2.9448303 19 Ba 3.1133399 0.0000000 -0.0717228 0.0000000 2.6884781 0.0000000 0.2001758 0.0000000 2.9448303 20 Ba 3.1133399 0.0000000 -0.0717228 0.0000000 2.6884781 0.0000000 0.2001758 0.0000000 2.9448303 21 Sm 3.9676510 0.0000000 -0.4939189 0.0000000 5.7042617 0.0000000 -0.1888105 0.0000000 4.0734702 22 Sm 3.9676510 0.0000000 -0.4939189 0.0000000 5.7042617 0.0000000 -0.1888105 0.0000000 4.0734702 23 Sm 3.9676510 0.0000000 0.4939189 0.0000000 5.7042617 0.0000000 0.1888105 0.0000000 4.0734702 24 Sm 3.9676510 0.0000000 0.4939189 0.0000000 5.7042617 0.0000000 0.1888105 0.0000000 4.0734702 25 Sm 4.1623798 0.0000000 -0.4765313 0.0000000 5.1381191 0.0000000 -0.2932830 0.0000000 4.8155148 26 Sm 4.1623798 0.0000000 -0.4765313 0.0000000 5.1381191 0.0000000 -0.2932830 0.0000000 4.8155148 27 Sm 4.1623798 0.0000000 0.4765313 0.0000000 5.1381191 0.0000000 0.2932830 0.0000000 4.8155148 28 Sm 4.1623798 0.0000000 0.4765313 0.0000000 5.1381191 0.0000000 0.2932830 0.0000000 4.8155148 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yxy) 0.00000000 (yxy) 0.00000000 (yyx) 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 11 3 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.42, Number of G-points: 293, Lambda: 0.14 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/36) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 36 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 0.618 ( 0.000 0.000 0.000) 0.000 0.724 ( 0.000 0.000 0.000) 0.000 0.906 ( 0.000 0.000 0.000) 0.000 0.929 ( 0.000 0.000 0.000) 0.000 0.972 ( 0.000 0.000 0.000) 0.000 0.975 ( 0.000 0.000 0.000) 0.000 0.997 ( 0.000 0.000 0.000) 0.000 1.171 ( 0.000 0.000 0.000) 0.000 1.192 ( 0.000 0.000 0.000) 0.000 1.256 ( 0.000 0.000 0.000) 0.000 1.282 ( 0.000 0.000 0.000) 0.000 1.314 ( 0.000 0.000 0.000) 0.000 1.340 ( 0.000 0.000 0.000) 0.000 1.360 ( 0.000 0.000 0.000) 0.000 1.365 ( 0.000 0.000 0.000) 0.000 1.417 ( 0.000 0.000 0.000) 0.000 1.621 ( 0.000 0.000 0.000) 0.000 1.750 ( 0.000 0.000 0.000) 0.000 1.851 ( 0.000 0.000 0.000) 0.000 1.866 ( 0.000 0.000 0.000) 0.000 1.875 ( 0.000 0.000 0.000) 0.000 1.915 ( 0.000 0.000 0.000) 0.000 1.917 ( 0.000 0.000 0.000) 0.000 1.950 ( 0.000 0.000 0.000) 0.000 2.001 ( 0.000 0.000 0.000) 0.000 2.009 ( 0.000 0.000 0.000) 0.000 2.145 ( 0.000 0.000 0.000) 0.000 2.183 ( 0.000 0.000 0.000) 0.000 2.290 ( 0.000 0.000 0.000) 0.000 2.315 ( 0.000 0.000 0.000) 0.000 2.365 ( 0.000 0.000 0.000) 0.000 2.436 ( 0.000 0.000 0.000) 0.000 2.454 ( 0.000 0.000 0.000) 0.000 2.589 ( 0.000 0.000 0.000) 0.000 2.623 ( 0.000 0.000 0.000) 0.000 2.700 ( 0.000 0.000 0.000) 0.000 2.743 ( 0.000 0.000 0.000) 0.000 2.752 ( 0.000 0.000 0.000) 0.000 2.777 ( 0.000 0.000 0.000) 0.000 2.863 ( 0.000 0.000 0.000) 0.000 2.885 ( 0.000 0.000 0.000) 0.000 2.887 ( 0.000 0.000 0.000) 0.000 2.906 ( 0.000 0.000 0.000) 0.000 2.918 ( 0.000 0.000 0.000) 0.000 2.928 ( 0.000 0.000 0.000) 0.000 2.965 ( 0.000 0.000 0.000) 0.000 2.982 ( 0.000 0.000 0.000) 0.000 3.052 ( 0.000 0.000 0.000) 0.000 3.108 ( 0.000 0.000 0.000) 0.000 3.139 ( 0.000 0.000 0.000) 0.000 3.146 ( 0.000 0.000 0.000) 0.000 3.176 ( 0.000 0.000 0.000) 0.000 3.177 ( 0.000 0.000 0.000) 0.000 3.206 ( 0.000 0.000 0.000) 0.000 3.242 ( 0.000 0.000 0.000) 0.000 3.262 ( 0.000 0.000 0.000) 0.000 3.282 ( 0.000 0.000 0.000) 0.000 3.289 ( 0.000 0.000 0.000) 0.000 3.295 ( 0.000 0.000 0.000) 0.000 3.303 ( 0.000 0.000 0.000) 0.000 3.368 ( 0.000 0.000 0.000) 0.000 3.388 ( 0.000 0.000 0.000) 0.000 3.458 ( 0.000 0.000 0.000) 0.000 3.469 ( 0.000 0.000 0.000) 0.000 3.542 ( 0.000 0.000 0.000) 0.000 3.549 ( 0.000 0.000 0.000) 0.000 3.654 ( 0.000 0.000 0.000) 0.000 3.703 ( 0.000 0.000 0.000) 0.000 3.735 ( 0.000 0.000 0.000) 0.000 3.869 ( 0.000 0.000 0.000) 0.000 3.954 ( 0.000 0.000 0.000) 0.000 4.029 ( 0.000 0.000 0.000) 0.000 4.115 ( 0.000 0.000 0.000) 0.000 4.133 ( 0.000 0.000 0.000) 0.000 4.204 ( 0.000 0.000 0.000) 0.000 4.317 ( 0.000 0.000 0.000) 0.000 4.322 ( 0.000 0.000 0.000) 0.000 4.578 ( 0.000 0.000 0.000) 0.000 4.608 ( 0.000 0.000 0.000) 0.000 4.618 ( 0.000 0.000 0.000) 0.000 4.775 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/36) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.267 ( 13.868 0.000 0.000) 13.868 0.341 ( 17.866 0.000 0.000) 17.866 0.406 ( 21.912 0.000 0.000) 21.912 0.682 ( -7.019 0.000 0.000) 7.019 0.793 ( 14.378 0.000 0.000) 14.378 0.844 ( -3.698 0.000 0.000) 3.698 0.849 ( -6.990 0.000 0.000) 6.990 0.946 ( -2.105 0.000 0.000) 2.105 1.015 ( 4.347 0.000 0.000) 4.347 1.017 ( -4.041 0.000 0.000) 4.041 1.129 ( -3.123 0.000 0.000) 3.123 1.153 ( -1.515 0.000 0.000) 1.515 1.252 ( -5.099 0.000 0.000) 5.099 1.296 ( 1.170 0.000 0.000) 1.170 1.302 ( 1.523 0.000 0.000) 1.523 1.325 ( -5.159 0.000 0.000) 5.159 1.375 ( 3.076 0.000 0.000) 3.076 1.390 ( 2.464 0.000 0.000) 2.464 1.429 ( 1.270 0.000 0.000) 1.270 1.584 ( -8.119 0.000 0.000) 8.119 1.709 ( 2.909 0.000 0.000) 2.909 1.817 ( -1.687 0.000 0.000) 1.687 1.872 ( -1.767 0.000 0.000) 1.767 1.898 ( -4.253 0.000 0.000) 4.253 1.910 ( 4.258 0.000 0.000) 4.258 1.940 ( 1.298 0.000 0.000) 1.298 1.953 ( 3.895 0.000 0.000) 3.895 1.959 ( -3.268 0.000 0.000) 3.268 2.062 ( 4.317 0.000 0.000) 4.317 2.100 ( -4.411 0.000 0.000) 4.411 2.140 ( -4.286 0.000 0.000) 4.286 2.223 ( -6.745 0.000 0.000) 6.745 2.344 ( -4.864 0.000 0.000) 4.864 2.370 ( -7.074 0.000 0.000) 7.074 2.388 ( 0.301 0.000 0.000) 0.301 2.444 ( -0.342 0.000 0.000) 0.342 2.572 ( 2.573 0.000 0.000) 2.573 2.689 ( 0.061 0.000 0.000) 0.061 2.734 ( -2.249 0.000 0.000) 2.249 2.755 ( 7.009 0.000 0.000) 7.009 2.790 ( 3.343 0.000 0.000) 3.343 2.793 ( 1.690 0.000 0.000) 1.690 2.841 ( -2.680 0.000 0.000) 2.680 2.869 ( 0.516 0.000 0.000) 0.516 2.899 ( -1.752 0.000 0.000) 1.752 2.917 ( 2.645 0.000 0.000) 2.645 2.954 ( 4.422 0.000 0.000) 4.422 2.981 ( 1.956 0.000 0.000) 1.956 2.985 ( -0.661 0.000 0.000) 0.661 3.005 ( 3.623 0.000 0.000) 3.623 3.034 ( -2.401 0.000 0.000) 2.401 3.090 ( -1.339 0.000 0.000) 1.339 3.135 ( -1.036 0.000 0.000) 1.036 3.143 ( -2.888 0.000 0.000) 2.888 3.182 ( 0.473 0.000 0.000) 0.473 3.201 ( -0.435 0.000 0.000) 0.435 3.211 ( 0.364 0.000 0.000) 0.364 3.261 ( 1.003 0.000 0.000) 1.003 3.269 ( 0.596 0.000 0.000) 0.596 3.282 ( -0.281 0.000 0.000) 0.281 3.296 ( 0.972 0.000 0.000) 0.972 3.304 ( 0.514 0.000 0.000) 0.514 3.356 ( 1.292 0.000 0.000) 1.292 3.397 ( 0.965 0.000 0.000) 0.965 3.413 ( 6.850 0.000 0.000) 6.850 3.450 ( -0.432 0.000 0.000) 0.432 3.521 ( 4.658 0.000 0.000) 4.658 3.547 ( 0.874 0.000 0.000) 0.874 3.577 ( 1.602 0.000 0.000) 1.602 3.717 ( -2.422 0.000 0.000) 2.422 3.739 ( 4.366 0.000 0.000) 4.366 3.806 ( -3.154 0.000 0.000) 3.154 3.966 ( -4.650 0.000 0.000) 4.650 4.003 ( 3.513 0.000 0.000) 3.513 4.055 ( -7.890 0.000 0.000) 7.890 4.140 ( -1.944 0.000 0.000) 1.944 4.176 ( 4.132 0.000 0.000) 4.132 4.286 ( -2.911 0.000 0.000) 2.911 4.320 ( 0.461 0.000 0.000) 0.461 4.457 ( -4.658 0.000 0.000) 4.658 4.618 ( 2.963 0.000 0.000) 2.963 4.629 ( 1.905 0.000 0.000) 1.905 4.773 ( -0.211 0.000 0.000) 0.211 4.800 ( -1.462 0.000 0.000) 1.462 ======================= Grid point 2 (3/36) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.501 ( -11.233 0.000 0.000) 11.233 0.501 ( 11.233 0.000 0.000) 11.233 0.644 ( -14.519 0.000 0.000) 14.519 0.644 ( 14.519 0.000 0.000) 14.519 0.775 ( -13.436 0.000 0.000) 13.436 0.775 ( 13.436 0.000 0.000) 13.436 0.870 ( -1.553 0.000 0.000) 1.553 0.870 ( 1.553 0.000 0.000) 1.553 1.100 ( -2.249 0.000 0.000) 2.249 1.100 ( 2.249 0.000 0.000) 2.249 1.125 ( -15.511 0.000 0.000) 15.511 1.125 ( 15.511 0.000 0.000) 15.511 1.149 ( -3.588 0.000 0.000) 3.588 1.149 ( 3.588 0.000 0.000) 3.588 1.313 ( -0.363 0.000 0.000) 0.363 1.313 ( 0.363 0.000 0.000) 0.363 1.419 ( -0.508 0.000 0.000) 0.508 1.419 ( 0.508 0.000 0.000) 0.508 1.463 ( -3.214 0.000 0.000) 3.214 1.463 ( 3.214 0.000 0.000) 3.214 1.811 ( -5.255 0.000 0.000) 5.255 1.811 ( 5.255 0.000 0.000) 5.255 1.820 ( -2.696 0.000 0.000) 2.696 1.820 ( 2.696 0.000 0.000) 2.696 1.937 ( -0.752 0.000 0.000) 0.752 1.937 ( 0.752 0.000 0.000) 0.752 2.004 ( -5.552 0.000 0.000) 5.552 2.004 ( 5.552 0.000 0.000) 5.552 2.044 ( -5.552 0.000 0.000) 5.552 2.044 ( 5.552 0.000 0.000) 5.552 2.157 ( -5.024 0.000 0.000) 5.024 2.157 ( 5.024 0.000 0.000) 5.024 2.243 ( -2.994 0.000 0.000) 2.994 2.243 ( 2.994 0.000 0.000) 2.994 2.436 ( -1.157 0.000 0.000) 1.157 2.436 ( 1.157 0.000 0.000) 1.157 2.640 ( -4.513 0.000 0.000) 4.513 2.640 ( 4.513 0.000 0.000) 4.513 2.745 ( -3.019 0.000 0.000) 3.019 2.745 ( 3.019 0.000 0.000) 3.019 2.825 ( -0.763 0.000 0.000) 0.763 2.825 ( 0.763 0.000 0.000) 0.763 2.875 ( -0.300 0.000 0.000) 0.300 2.875 ( 0.300 0.000 0.000) 0.300 2.919 ( -5.839 0.000 0.000) 5.839 2.919 ( 5.839 0.000 0.000) 5.839 2.971 ( -3.504 0.000 0.000) 3.504 2.971 ( 3.504 0.000 0.000) 3.504 3.023 ( -1.685 0.000 0.000) 1.685 3.023 ( 1.685 0.000 0.000) 1.685 3.042 ( -3.996 0.000 0.000) 3.996 3.042 ( 3.996 0.000 0.000) 3.996 3.117 ( -0.437 0.000 0.000) 0.437 3.117 ( 0.437 0.000 0.000) 0.437 3.192 ( -0.542 0.000 0.000) 0.542 3.192 ( 0.542 0.000 0.000) 0.542 3.244 ( -2.408 0.000 0.000) 2.408 3.244 ( 2.408 0.000 0.000) 2.408 3.278 ( -0.285 0.000 0.000) 0.285 3.278 ( 0.285 0.000 0.000) 0.285 3.308 ( -0.204 0.000 0.000) 0.204 3.308 ( 0.204 0.000 0.000) 0.204 3.391 ( -2.008 0.000 0.000) 2.008 3.391 ( 2.008 0.000 0.000) 2.008 3.464 ( -1.245 0.000 0.000) 1.245 3.464 ( 1.245 0.000 0.000) 1.245 3.579 ( -1.131 0.000 0.000) 1.131 3.579 ( 1.131 0.000 0.000) 1.131 3.625 ( -5.993 0.000 0.000) 5.993 3.625 ( 5.993 0.000 0.000) 5.993 3.845 ( -3.807 0.000 0.000) 3.807 3.845 ( 3.807 0.000 0.000) 3.807 3.886 ( -6.417 0.000 0.000) 6.417 3.886 ( 6.417 0.000 0.000) 6.417 4.081 ( -4.275 0.000 0.000) 4.275 4.081 ( 4.275 0.000 0.000) 4.275 4.235 ( -2.478 0.000 0.000) 2.478 4.235 ( 2.478 0.000 0.000) 2.478 4.366 ( -4.441 0.000 0.000) 4.441 4.366 ( 4.441 0.000 0.000) 4.441 4.652 ( -0.173 0.000 0.000) 0.173 4.652 ( 0.173 0.000 0.000) 0.173 4.775 ( -0.791 0.000 0.000) 0.791 4.775 ( 0.791 0.000 0.000) 0.791 ======================= Grid point 5 (4/36) ======================= q-point: ( 0.00 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.376 ( 0.000 18.157 0.000) 18.157 0.407 ( 0.000 19.914 0.000) 19.914 0.669 ( 0.000 19.348 0.000) 19.348 0.715 ( 0.000 19.861 0.000) 19.861 0.776 ( 0.000 5.284 0.000) 5.284 0.932 ( 0.000 3.245 0.000) 3.245 0.963 ( 0.000 3.157 0.000) 3.157 1.041 ( 0.000 6.539 0.000) 6.539 1.093 ( 0.000 6.003 0.000) 6.003 1.106 ( 0.000 8.065 0.000) 8.065 1.138 ( 0.000 -5.149 0.000) 5.149 1.174 ( 0.000 0.378 0.000) 0.378 1.183 ( 0.000 1.723 0.000) 1.723 1.356 ( 0.000 3.861 0.000) 3.861 1.365 ( 0.000 0.345 0.000) 0.345 1.369 ( 0.000 3.034 0.000) 3.034 1.372 ( 0.000 11.146 0.000) 11.146 1.473 ( 0.000 4.200 0.000) 4.200 1.528 ( 0.000 -3.290 0.000) 3.290 1.622 ( 0.000 7.711 0.000) 7.711 1.671 ( 0.000 3.591 0.000) 3.591 1.794 ( 0.000 -3.391 0.000) 3.391 1.847 ( 0.000 0.107 0.000) 0.107 1.863 ( 0.000 -1.804 0.000) 1.804 1.974 ( 0.000 -2.900 0.000) 2.900 1.980 ( 0.000 -3.427 0.000) 3.427 1.995 ( 0.000 4.557 0.000) 4.557 2.010 ( 0.000 6.018 0.000) 6.018 2.147 ( 0.000 14.681 0.000) 14.681 2.155 ( 0.000 4.595 0.000) 4.595 2.164 ( 0.000 -3.289 0.000) 3.289 2.288 ( 0.000 1.061 0.000) 1.061 2.358 ( 0.000 2.240 0.000) 2.240 2.359 ( 0.000 -1.400 0.000) 1.400 2.423 ( 0.000 -2.959 0.000) 2.959 2.431 ( 0.000 -2.512 0.000) 2.512 2.586 ( 0.000 3.123 0.000) 3.123 2.593 ( 0.000 -0.824 0.000) 0.824 2.656 ( 0.000 -6.540 0.000) 6.540 2.682 ( 0.000 -1.243 0.000) 1.243 2.774 ( 0.000 -2.253 0.000) 2.253 2.819 ( 0.000 -0.698 0.000) 0.698 2.836 ( 0.000 -1.729 0.000) 1.729 2.845 ( 0.000 -1.641 0.000) 1.641 2.863 ( 0.000 1.388 0.000) 1.388 2.903 ( 0.000 -1.440 0.000) 1.440 2.922 ( 0.000 3.485 0.000) 3.485 2.986 ( 0.000 2.291 0.000) 2.291 2.999 ( 0.000 5.272 0.000) 5.272 3.068 ( 0.000 4.815 0.000) 4.815 3.103 ( 0.000 2.390 0.000) 2.390 3.120 ( 0.000 -0.043 0.000) 0.043 3.126 ( 0.000 0.495 0.000) 0.495 3.180 ( 0.000 -0.149 0.000) 0.149 3.227 ( 0.000 0.092 0.000) 0.092 3.277 ( 0.000 7.404 0.000) 7.404 3.293 ( 0.000 4.861 0.000) 4.861 3.315 ( 0.000 2.953 0.000) 2.953 3.339 ( 0.000 7.634 0.000) 7.634 3.360 ( 0.000 6.316 0.000) 6.316 3.386 ( 0.000 7.906 0.000) 7.906 3.399 ( 0.000 2.266 0.000) 2.266 3.417 ( 0.000 8.174 0.000) 8.174 3.431 ( 0.000 6.959 0.000) 6.959 3.455 ( 0.000 -0.171 0.000) 0.171 3.466 ( 0.000 -0.197 0.000) 0.197 3.538 ( 0.000 -0.412 0.000) 0.412 3.544 ( 0.000 -0.449 0.000) 0.449 3.644 ( 0.000 -1.093 0.000) 1.093 3.695 ( 0.000 -0.501 0.000) 0.501 3.762 ( 0.000 2.013 0.000) 2.013 3.852 ( 0.000 -0.575 0.000) 0.575 3.924 ( 0.000 -2.919 0.000) 2.919 4.039 ( 0.000 1.563 0.000) 1.563 4.077 ( 0.000 -3.245 0.000) 3.245 4.115 ( 0.000 -2.040 0.000) 2.040 4.183 ( 0.000 -1.406 0.000) 1.406 4.258 ( 0.000 -6.018 0.000) 6.018 4.269 ( 0.000 -4.580 0.000) 4.580 4.529 ( 0.000 -4.727 0.000) 4.727 4.536 ( 0.000 -6.709 0.000) 6.709 4.550 ( 0.000 -6.058 0.000) 6.058 4.701 ( 0.000 -6.785 0.000) 6.785 4.740 ( 0.000 -1.950 0.000) 1.950 ======================= Grid point 6 (5/36) ======================= q-point: ( 0.25 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.406 ( 7.948 12.181 0.000) 14.544 0.477 ( 6.695 16.117 0.000) 17.452 0.741 ( -2.204 7.401 0.000) 7.723 0.752 ( 6.155 12.135 0.000) 13.606 0.851 ( -6.141 3.688 0.000) 7.164 0.898 ( 13.345 16.676 0.000) 21.359 0.957 ( -4.929 5.649 0.000) 7.497 1.010 ( -2.835 6.458 0.000) 7.053 1.036 ( -2.123 -2.447 0.000) 3.239 1.096 ( -2.625 3.792 0.000) 4.612 1.135 ( 3.085 6.607 0.000) 7.292 1.186 ( 0.865 3.074 0.000) 3.193 1.239 ( 1.748 -0.224 0.000) 1.762 1.314 ( -3.316 5.138 0.000) 6.115 1.361 ( -0.165 7.448 0.000) 7.449 1.390 ( 2.532 0.251 0.000) 2.544 1.402 ( 2.550 4.050 0.000) 4.786 1.498 ( 2.380 5.902 0.000) 6.364 1.510 ( -3.210 2.599 0.000) 4.130 1.603 ( -2.038 6.648 0.000) 6.953 1.703 ( 3.559 -0.125 0.000) 3.562 1.804 ( -2.591 1.353 0.000) 2.923 1.822 ( 2.327 -2.487 0.000) 3.406 1.848 ( -2.155 -3.236 0.000) 3.888 1.927 ( -4.129 -0.821 0.000) 4.210 1.947 ( -4.126 -2.369 0.000) 4.758 1.970 ( -1.590 1.728 0.000) 2.349 2.004 ( -1.729 4.538 0.000) 4.856 2.076 ( -3.061 8.046 0.000) 8.609 2.107 ( -4.122 -2.341 0.000) 4.740 2.181 ( 2.398 4.797 0.000) 5.363 2.257 ( -3.056 1.287 0.000) 3.316 2.370 ( -0.525 1.851 0.000) 1.924 2.384 ( 2.110 4.965 0.000) 5.394 2.435 ( 0.581 -1.421 0.000) 1.535 2.446 ( -5.484 6.218 0.000) 8.290 2.491 ( 2.703 -6.483 0.000) 7.024 2.630 ( -3.881 -1.717 0.000) 4.244 2.666 ( 0.214 -3.165 0.000) 3.172 2.674 ( 3.644 -3.829 0.000) 5.286 2.776 ( -0.315 -5.238 0.000) 5.247 2.797 ( -3.818 -2.126 0.000) 4.370 2.845 ( 3.350 -0.976 0.000) 3.489 2.870 ( 4.060 2.536 0.000) 4.787 2.899 ( 3.853 -1.424 0.000) 4.108 2.925 ( 0.283 3.965 0.000) 3.975 2.955 ( 2.566 -2.700 0.000) 3.724 2.992 ( 0.365 3.619 0.000) 3.637 3.006 ( 0.667 2.339 0.000) 2.432 3.060 ( -0.999 4.226 0.000) 4.343 3.067 ( -2.841 2.075 0.000) 3.518 3.129 ( -2.161 2.194 0.000) 3.080 3.170 ( 3.885 -0.244 0.000) 3.893 3.216 ( 2.691 1.522 0.000) 3.091 3.245 ( 1.439 -0.237 0.000) 1.458 3.261 ( -1.164 5.611 0.000) 5.730 3.281 ( 0.068 7.746 0.000) 7.746 3.333 ( 2.011 1.240 0.000) 2.362 3.346 ( -2.206 8.012 0.000) 8.310 3.364 ( 0.105 7.543 0.000) 7.544 3.385 ( 0.877 5.327 0.000) 5.399 3.390 ( 1.739 6.105 0.000) 6.347 3.396 ( -0.541 3.170 0.000) 3.216 3.450 ( -0.202 0.336 0.000) 0.392 3.497 ( 3.588 7.199 0.000) 8.043 3.511 ( -1.387 5.720 0.000) 5.886 3.538 ( -1.486 4.362 0.000) 4.608 3.548 ( 1.404 0.079 0.000) 1.406 3.575 ( 1.966 -0.226 0.000) 1.979 3.729 ( 3.773 -1.017 0.000) 3.908 3.757 ( -3.331 4.069 0.000) 5.258 3.775 ( -2.211 -2.781 0.000) 3.552 3.939 ( -3.693 -2.922 0.000) 4.709 3.996 ( 2.406 -0.280 0.000) 2.423 4.035 ( -7.668 -1.806 0.000) 7.878 4.154 ( -2.899 0.293 0.000) 2.914 4.160 ( 4.689 -0.873 0.000) 4.770 4.245 ( -2.052 -4.002 0.000) 4.497 4.265 ( 1.469 -5.055 0.000) 5.264 4.467 ( -6.537 -1.556 0.000) 6.720 4.550 ( 1.359 -7.274 0.000) 7.400 4.558 ( 1.627 -5.319 0.000) 5.562 4.697 ( -0.404 -6.884 0.000) 6.896 4.704 ( -1.826 -6.044 0.000) 6.314 ======================= Grid point 7 (6/36) ======================= q-point: (-0.50 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.598 ( -0.226 8.231 0.000) 8.235 0.598 ( 0.226 8.231 0.000) 8.235 0.668 ( -6.932 5.400 0.000) 8.787 0.668 ( 6.932 5.400 0.000) 8.787 0.926 ( -8.382 5.314 0.000) 9.924 0.926 ( 8.382 5.314 0.000) 9.924 0.935 ( -1.272 7.810 0.000) 7.913 0.935 ( 1.272 7.810 0.000) 7.913 1.066 ( -1.941 4.884 0.000) 5.255 1.066 ( 1.941 4.884 0.000) 5.255 1.205 ( -4.015 3.136 0.000) 5.095 1.205 ( 4.015 3.136 0.000) 5.095 1.254 ( -5.114 6.805 0.000) 8.513 1.254 ( 5.114 6.805 0.000) 8.513 1.389 ( -4.260 7.959 0.000) 9.028 1.389 ( 4.260 7.959 0.000) 9.028 1.437 ( -0.871 1.725 0.000) 1.932 1.437 ( 0.871 1.725 0.000) 1.932 1.551 ( -3.206 7.760 0.000) 8.396 1.551 ( 3.206 7.760 0.000) 8.396 1.782 ( -4.128 -5.458 0.000) 6.843 1.782 ( 4.128 -5.458 0.000) 6.843 1.833 ( -5.822 0.741 0.000) 5.869 1.833 ( 5.822 0.741 0.000) 5.869 1.872 ( -2.846 -2.949 0.000) 4.098 1.872 ( 2.846 -2.949 0.000) 4.098 1.964 ( -1.377 3.628 0.000) 3.880 1.964 ( 1.377 3.628 0.000) 3.880 2.057 ( -0.938 1.331 0.000) 1.628 2.057 ( 0.938 1.331 0.000) 1.628 2.238 ( -2.651 1.244 0.000) 2.929 2.238 ( 2.651 1.244 0.000) 2.929 2.330 ( -1.115 9.388 0.000) 9.454 2.330 ( 1.115 9.388 0.000) 9.454 2.446 ( -0.167 0.240 0.000) 0.293 2.446 ( 0.167 0.240 0.000) 0.293 2.557 ( -3.986 -3.857 0.000) 5.547 2.557 ( 3.986 -3.857 0.000) 5.547 2.690 ( -1.925 -3.235 0.000) 3.765 2.690 ( 1.925 -3.235 0.000) 3.765 2.764 ( -0.762 -4.381 0.000) 4.447 2.764 ( 0.762 -4.381 0.000) 4.447 2.914 ( -2.386 2.420 0.000) 3.398 2.914 ( 2.386 2.420 0.000) 3.398 2.942 ( -0.310 -3.487 0.000) 3.500 2.942 ( 0.310 -3.487 0.000) 3.500 2.972 ( -2.071 2.440 0.000) 3.200 2.972 ( 2.071 2.440 0.000) 3.200 3.018 ( -1.721 2.456 0.000) 2.999 3.018 ( 1.721 2.456 0.000) 2.999 3.079 ( -2.796 2.558 0.000) 3.789 3.079 ( 2.796 2.558 0.000) 3.789 3.224 ( -1.553 -0.021 0.000) 1.553 3.224 ( 1.553 -0.021 0.000) 1.553 3.248 ( -0.038 3.266 0.000) 3.266 3.248 ( 0.038 3.266 0.000) 3.266 3.307 ( -1.842 10.037 0.000) 10.205 3.307 ( 1.842 10.037 0.000) 10.205 3.370 ( -2.240 3.367 0.000) 4.044 3.370 ( 2.240 3.367 0.000) 4.044 3.385 ( -1.724 4.921 0.000) 5.214 3.385 ( 1.724 4.921 0.000) 5.214 3.423 ( -2.556 7.413 0.000) 7.841 3.423 ( 2.556 7.413 0.000) 7.841 3.497 ( -2.710 4.329 0.000) 5.108 3.497 ( 2.710 4.329 0.000) 5.108 3.582 ( -0.601 0.366 0.000) 0.704 3.582 ( 0.601 0.366 0.000) 0.704 3.635 ( -6.269 0.772 0.000) 6.317 3.635 ( 6.269 0.772 0.000) 6.317 3.831 ( -6.069 -1.665 0.000) 6.293 3.831 ( 6.069 -1.665 0.000) 6.293 3.870 ( -8.583 -0.986 0.000) 8.639 3.870 ( 8.583 -0.986 0.000) 8.639 4.078 ( -4.956 -0.254 0.000) 4.963 4.078 ( 4.956 -0.254 0.000) 4.963 4.213 ( -1.551 -2.246 0.000) 2.729 4.213 ( 1.551 -2.246 0.000) 2.729 4.341 ( -6.344 -1.987 0.000) 6.648 4.341 ( 6.344 -1.987 0.000) 6.648 4.572 ( -0.503 -7.316 0.000) 7.333 4.572 ( 0.503 -7.316 0.000) 7.333 4.690 ( -0.119 -7.237 0.000) 7.238 4.690 ( 0.119 -7.237 0.000) 7.238 ======================= Grid point 10 (7/36) ======================= q-point: ( 0.00 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.719 ( 0.000 15.410 0.000) 15.410 0.796 ( 0.000 18.298 0.000) 18.298 0.834 ( 0.000 6.841 0.000) 6.841 0.922 ( 0.000 8.376 0.000) 8.376 1.013 ( 0.000 0.171 0.000) 0.171 1.038 ( 0.000 6.834 0.000) 6.834 1.118 ( 0.000 4.344 0.000) 4.344 1.134 ( 0.000 0.785 0.000) 0.785 1.189 ( 0.000 2.715 0.000) 2.715 1.208 ( 0.000 9.671 0.000) 9.671 1.227 ( 0.000 10.618 0.000) 10.618 1.238 ( 0.000 2.642 0.000) 2.642 1.335 ( 0.000 20.192 0.000) 20.192 1.394 ( 0.000 -3.853 0.000) 3.853 1.413 ( 0.000 4.724 0.000) 4.724 1.447 ( 0.000 4.359 0.000) 4.359 1.470 ( 0.000 7.608 0.000) 7.608 1.541 ( 0.000 2.523 0.000) 2.523 1.696 ( 0.000 -1.081 0.000) 1.081 1.710 ( 0.000 12.735 0.000) 12.735 1.766 ( 0.000 0.063 0.000) 0.063 1.782 ( 0.000 -1.661 0.000) 1.661 1.810 ( 0.000 1.567 0.000) 1.567 1.908 ( 0.000 -3.139 0.000) 3.139 1.943 ( 0.000 11.970 0.000) 11.970 1.951 ( 0.000 3.489 0.000) 3.489 2.050 ( 0.000 -4.011 0.000) 4.011 2.132 ( 0.000 4.478 0.000) 4.478 2.175 ( 0.000 9.035 0.000) 9.035 2.265 ( 0.000 0.173 0.000) 0.173 2.278 ( 0.000 -5.427 0.000) 5.427 2.322 ( 0.000 -2.489 0.000) 2.489 2.341 ( 0.000 -6.364 0.000) 6.364 2.386 ( 0.000 2.609 0.000) 2.609 2.391 ( 0.000 6.807 0.000) 6.807 2.443 ( 0.000 13.956 0.000) 13.956 2.536 ( 0.000 -3.132 0.000) 3.132 2.626 ( 0.000 -6.394 0.000) 6.394 2.647 ( 0.000 5.391 0.000) 5.391 2.687 ( 0.000 -1.915 0.000) 1.915 2.711 ( 0.000 7.245 0.000) 7.245 2.774 ( 0.000 -2.176 0.000) 2.176 2.803 ( 0.000 -1.688 0.000) 1.688 2.848 ( 0.000 -3.561 0.000) 3.561 2.871 ( 0.000 1.675 0.000) 1.675 2.927 ( 0.000 3.055 0.000) 3.055 2.980 ( 0.000 1.209 0.000) 1.209 3.033 ( 0.000 3.127 0.000) 3.127 3.091 ( 0.000 2.465 0.000) 2.465 3.111 ( 0.000 -1.196 0.000) 1.196 3.131 ( 0.000 0.296 0.000) 0.296 3.145 ( 0.000 2.569 0.000) 2.569 3.153 ( 0.000 3.582 0.000) 3.582 3.201 ( 0.000 1.128 0.000) 1.128 3.225 ( 0.000 0.030 0.000) 0.030 3.323 ( 0.000 0.613 0.000) 0.613 3.368 ( 0.000 1.616 0.000) 1.616 3.379 ( 0.000 0.608 0.000) 0.608 3.401 ( 0.000 1.174 0.000) 1.174 3.445 ( 0.000 -0.233 0.000) 0.233 3.479 ( 0.000 3.379 0.000) 3.379 3.505 ( 0.000 0.403 0.000) 0.403 3.522 ( 0.000 -0.747 0.000) 0.747 3.534 ( 0.000 3.808 0.000) 3.808 3.551 ( 0.000 7.173 0.000) 7.173 3.569 ( 0.000 4.402 0.000) 4.402 3.570 ( 0.000 4.930 0.000) 4.930 3.577 ( 0.000 8.664 0.000) 8.664 3.606 ( 0.000 -2.421 0.000) 2.421 3.710 ( 0.000 3.372 0.000) 3.372 3.749 ( 0.000 -1.502 0.000) 1.502 3.841 ( 0.000 -5.072 0.000) 5.072 3.911 ( 0.000 3.193 0.000) 3.193 4.035 ( 0.000 1.642 0.000) 1.642 4.042 ( 0.000 -4.871 0.000) 4.871 4.101 ( 0.000 -4.632 0.000) 4.632 4.127 ( 0.000 3.215 0.000) 3.215 4.149 ( 0.000 -6.830 0.000) 6.830 4.177 ( 0.000 0.954 0.000) 0.954 4.365 ( 0.000 -9.316 0.000) 9.316 4.399 ( 0.000 -7.770 0.000) 7.770 4.414 ( 0.000 -6.304 0.000) 6.304 4.535 ( 0.000 -8.802 0.000) 8.802 4.681 ( 0.000 -3.769 0.000) 3.769 ======================= Grid point 11 (8/36) ======================= q-point: ( 0.25 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.684 ( -0.438 13.697 0.000) 13.704 0.821 ( 2.223 16.743 0.000) 16.890 0.892 ( 2.582 6.988 0.000) 7.450 0.924 ( -8.291 2.026 0.000) 8.535 0.936 ( 2.586 9.313 0.000) 9.665 1.057 ( 1.438 6.897 0.000) 7.045 1.083 ( -0.726 6.104 0.000) 6.147 1.147 ( -0.302 1.622 0.000) 1.650 1.189 ( -2.641 9.270 0.000) 9.639 1.195 ( -1.053 4.947 0.000) 5.058 1.212 ( 0.464 4.658 0.000) 4.681 1.268 ( 1.083 1.142 0.000) 1.574 1.400 ( 5.049 16.113 0.000) 16.886 1.402 ( 1.138 0.029 0.000) 1.139 1.441 ( 0.192 3.174 0.000) 3.180 1.462 ( 4.751 3.141 0.000) 5.695 1.480 ( 1.715 8.959 0.000) 9.122 1.516 ( -2.190 2.994 0.000) 3.710 1.650 ( -3.209 -2.681 0.000) 4.181 1.693 ( -2.543 1.372 0.000) 2.889 1.758 ( -0.753 2.141 0.000) 2.269 1.759 ( -2.026 3.082 0.000) 3.688 1.833 ( 0.607 1.247 0.000) 1.387 1.881 ( -4.348 -1.234 0.000) 4.520 1.928 ( 1.422 4.493 0.000) 4.712 1.947 ( 0.631 12.327 0.000) 12.343 2.066 ( 0.343 0.506 0.000) 0.611 2.125 ( -1.491 5.956 0.000) 6.140 2.148 ( -0.929 10.454 0.000) 10.496 2.236 ( -3.416 1.836 0.000) 3.878 2.281 ( 1.018 -0.233 0.000) 1.044 2.294 ( -4.214 7.995 0.000) 9.037 2.324 ( -0.200 -4.029 0.000) 4.034 2.348 ( 1.073 -5.314 0.000) 5.422 2.435 ( 2.432 3.169 0.000) 3.995 2.533 ( 4.580 8.071 0.000) 9.280 2.560 ( 3.306 -5.593 0.000) 6.497 2.587 ( -6.051 5.491 0.000) 8.171 2.640 ( 1.599 -4.880 0.000) 5.136 2.661 ( -1.680 3.619 0.000) 3.990 2.685 ( -1.687 1.755 0.000) 2.435 2.758 ( -3.198 -1.568 0.000) 3.562 2.804 ( 0.782 -2.151 0.000) 2.289 2.837 ( -0.222 -4.775 0.000) 4.780 2.904 ( 3.629 0.751 0.000) 3.706 2.958 ( 3.471 1.922 0.000) 3.967 2.989 ( -0.132 2.078 0.000) 2.083 3.043 ( 0.793 2.350 0.000) 2.480 3.068 ( -1.381 2.187 0.000) 2.586 3.102 ( -1.443 1.202 0.000) 1.878 3.123 ( -1.770 2.137 0.000) 2.775 3.164 ( -1.914 1.182 0.000) 2.250 3.188 ( 2.128 1.968 0.000) 2.898 3.228 ( 3.466 -1.022 0.000) 3.613 3.243 ( 3.146 0.579 0.000) 3.199 3.333 ( 1.842 0.062 0.000) 1.843 3.352 ( -2.465 2.949 0.000) 3.844 3.374 ( 1.149 1.539 0.000) 1.921 3.379 ( -0.565 -0.761 0.000) 0.948 3.443 ( -0.466 0.083 0.000) 0.473 3.476 ( -2.498 3.139 0.000) 4.012 3.527 ( -1.439 4.080 0.000) 4.326 3.538 ( 1.001 -0.183 0.000) 1.017 3.538 ( 2.966 1.553 0.000) 3.348 3.547 ( 2.761 1.676 0.000) 3.229 3.575 ( 2.280 8.538 0.000) 8.837 3.594 ( 1.366 5.061 0.000) 5.242 3.618 ( 2.005 2.271 0.000) 3.029 3.627 ( 1.604 2.404 0.000) 2.890 3.717 ( 1.043 1.922 0.000) 2.187 3.719 ( -2.707 -0.913 0.000) 2.857 3.817 ( -2.414 -3.342 0.000) 4.123 3.928 ( -0.891 6.174 0.000) 6.238 3.988 ( 0.680 -0.285 0.000) 0.737 4.001 ( -4.271 -1.451 0.000) 4.511 4.126 ( -0.886 -5.673 0.000) 5.741 4.126 ( -0.488 -5.750 0.000) 5.770 4.163 ( -1.015 -0.696 0.000) 1.230 4.194 ( 5.461 2.412 0.000) 5.970 4.362 ( -3.761 -6.746 0.000) 7.723 4.375 ( 1.238 -8.766 0.000) 8.853 4.423 ( 0.783 -7.878 0.000) 7.917 4.530 ( -0.305 -8.672 0.000) 8.678 4.621 ( -5.463 -2.910 0.000) 6.190 ======================= Grid point 12 (9/36) ======================= q-point: (-0.50 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.753 ( -7.452 7.771 0.000) 10.767 0.753 ( 7.452 7.771 0.000) 10.767 0.878 ( -2.412 12.481 0.000) 12.712 0.878 ( 2.412 12.481 0.000) 12.712 1.028 ( -5.228 5.883 0.000) 7.870 1.028 ( 5.228 5.883 0.000) 7.870 1.113 ( -4.062 10.527 0.000) 11.284 1.113 ( 4.062 10.527 0.000) 11.284 1.165 ( -2.345 2.984 0.000) 3.795 1.165 ( 2.345 2.984 0.000) 3.795 1.242 ( -2.408 1.099 0.000) 2.647 1.242 ( 2.408 1.099 0.000) 2.647 1.440 ( -0.246 5.955 0.000) 5.960 1.440 ( 0.246 5.955 0.000) 5.960 1.467 ( -3.675 1.458 0.000) 3.953 1.467 ( 3.675 1.458 0.000) 3.953 1.524 ( -0.039 7.120 0.000) 7.120 1.524 ( 0.039 7.120 0.000) 7.120 1.632 ( -2.179 -5.246 0.000) 5.680 1.632 ( 2.179 -5.246 0.000) 5.680 1.739 ( -0.679 5.441 0.000) 5.483 1.739 ( 0.679 5.441 0.000) 5.483 1.830 ( -0.555 1.464 0.000) 1.566 1.830 ( 0.555 1.464 0.000) 1.566 1.957 ( -0.467 9.905 0.000) 9.916 1.957 ( 0.467 9.905 0.000) 9.916 2.079 ( -2.118 4.651 0.000) 5.111 2.079 ( 2.118 4.651 0.000) 5.111 2.167 ( -2.942 10.889 0.000) 11.279 2.167 ( 2.942 10.889 0.000) 11.279 2.278 ( -0.944 2.931 0.000) 3.080 2.278 ( 0.944 2.931 0.000) 3.080 2.343 ( -1.499 -7.489 0.000) 7.638 2.343 ( 1.499 -7.489 0.000) 7.638 2.486 ( -3.944 4.052 0.000) 5.654 2.486 ( 3.944 4.052 0.000) 5.654 2.596 ( -1.820 3.357 0.000) 3.819 2.596 ( 1.820 3.357 0.000) 3.819 2.648 ( -0.065 -0.265 0.000) 0.273 2.648 ( 0.065 -0.265 0.000) 0.273 2.689 ( -3.543 -1.270 0.000) 3.764 2.689 ( 3.543 -1.270 0.000) 3.764 2.830 ( -1.066 -5.280 0.000) 5.387 2.830 ( 1.066 -5.280 0.000) 5.387 2.967 ( -2.466 1.281 0.000) 2.778 2.967 ( 2.466 1.281 0.000) 2.778 3.021 ( -2.987 1.922 0.000) 3.552 3.021 ( 2.987 1.922 0.000) 3.552 3.071 ( -1.264 2.256 0.000) 2.586 3.071 ( 1.264 2.256 0.000) 2.586 3.121 ( -2.034 1.421 0.000) 2.481 3.121 ( 2.034 1.421 0.000) 2.481 3.215 ( -1.141 -0.111 0.000) 1.147 3.215 ( 1.141 -0.111 0.000) 1.147 3.314 ( -1.956 2.370 0.000) 3.072 3.314 ( 1.956 2.370 0.000) 3.072 3.370 ( -1.013 -0.611 0.000) 1.183 3.370 ( 1.013 -0.611 0.000) 1.183 3.417 ( -2.458 0.258 0.000) 2.471 3.417 ( 2.458 0.258 0.000) 2.471 3.479 ( -2.563 4.280 0.000) 4.988 3.479 ( 2.563 4.280 0.000) 4.988 3.556 ( -0.442 0.616 0.000) 0.758 3.556 ( 0.442 0.616 0.000) 0.758 3.608 ( -0.492 6.093 0.000) 6.113 3.608 ( 0.492 6.093 0.000) 6.113 3.616 ( -2.173 0.552 0.000) 2.242 3.616 ( 2.173 0.552 0.000) 2.242 3.664 ( -2.836 4.007 0.000) 4.909 3.664 ( 2.836 4.007 0.000) 4.909 3.762 ( -3.470 -3.652 0.000) 5.038 3.762 ( 3.470 -3.652 0.000) 5.038 3.920 ( -2.731 5.969 0.000) 6.564 3.920 ( 2.731 5.969 0.000) 6.564 4.058 ( -4.566 -2.294 0.000) 5.110 4.058 ( 4.566 -2.294 0.000) 5.110 4.146 ( -0.976 -3.626 0.000) 3.755 4.146 ( 0.976 -3.626 0.000) 3.755 4.286 ( -4.362 -4.335 0.000) 6.149 4.286 ( 4.362 -4.335 0.000) 6.149 4.414 ( -2.235 -6.871 0.000) 7.225 4.414 ( 2.235 -6.871 0.000) 7.225 4.539 ( -2.106 -6.220 0.000) 6.567 4.539 ( 2.106 -6.220 0.000) 6.567 ======================= Grid point 15 (10/36) ======================= q-point: ( 0.00 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.957 ( 0.000 5.670 0.000) 5.670 0.976 ( 0.000 8.871 0.000) 8.871 1.020 ( 0.000 1.620 0.000) 1.620 1.084 ( 0.000 8.144 0.000) 8.144 1.124 ( 0.000 12.921 0.000) 12.921 1.131 ( 0.000 1.035 0.000) 1.035 1.219 ( 0.000 8.461 0.000) 8.461 1.251 ( 0.000 7.868 0.000) 7.868 1.267 ( 0.000 5.718 0.000) 5.718 1.283 ( 0.000 1.946 0.000) 1.946 1.353 ( 0.000 6.814 0.000) 6.814 1.389 ( 0.000 3.133 0.000) 3.133 1.455 ( 0.000 10.638 0.000) 10.638 1.521 ( 0.000 1.115 0.000) 1.115 1.528 ( 0.000 6.703 0.000) 6.703 1.549 ( 0.000 6.140 0.000) 6.140 1.622 ( 0.000 5.668 0.000) 5.668 1.644 ( 0.000 -3.918 0.000) 3.918 1.676 ( 0.000 -0.349 0.000) 0.349 1.721 ( 0.000 5.509 0.000) 5.509 1.760 ( 0.000 -0.396 0.000) 0.396 1.816 ( 0.000 0.240 0.000) 0.240 1.828 ( 0.000 -3.044 0.000) 3.044 1.878 ( 0.000 1.108 0.000) 1.108 1.984 ( 0.000 -0.160 0.000) 0.160 2.031 ( 0.000 -5.074 0.000) 5.074 2.090 ( 0.000 -6.450 0.000) 6.450 2.169 ( 0.000 -4.387 0.000) 4.387 2.196 ( 0.000 3.562 0.000) 3.562 2.217 ( 0.000 -2.726 0.000) 2.726 2.280 ( 0.000 6.011 0.000) 6.011 2.353 ( 0.000 3.812 0.000) 3.812 2.379 ( 0.000 6.220 0.000) 6.220 2.389 ( 0.000 8.514 0.000) 8.514 2.502 ( 0.000 -1.098 0.000) 1.098 2.555 ( 0.000 6.583 0.000) 6.583 2.635 ( 0.000 6.360 0.000) 6.360 2.671 ( 0.000 -0.479 0.000) 0.479 2.691 ( 0.000 9.100 0.000) 9.100 2.713 ( 0.000 -3.715 0.000) 3.715 2.722 ( 0.000 -0.433 0.000) 0.433 2.765 ( 0.000 -4.179 0.000) 4.179 2.777 ( 0.000 0.514 0.000) 0.514 2.813 ( 0.000 1.370 0.000) 1.370 2.887 ( 0.000 0.046 0.000) 0.046 2.976 ( 0.000 1.160 0.000) 1.160 2.994 ( 0.000 1.936 0.000) 1.936 3.097 ( 0.000 0.639 0.000) 0.639 3.101 ( 0.000 1.114 0.000) 1.114 3.107 ( 0.000 2.089 0.000) 2.089 3.131 ( 0.000 1.105 0.000) 1.105 3.206 ( 0.000 2.863 0.000) 2.863 3.209 ( 0.000 -0.388 0.000) 0.388 3.212 ( 0.000 2.167 0.000) 2.167 3.247 ( 0.000 2.405 0.000) 2.405 3.338 ( 0.000 1.088 0.000) 1.088 3.353 ( 0.000 -1.491 0.000) 1.491 3.382 ( 0.000 0.094 0.000) 0.094 3.427 ( 0.000 0.621 0.000) 0.621 3.443 ( 0.000 0.654 0.000) 0.654 3.489 ( 0.000 -2.242 0.000) 2.242 3.492 ( 0.000 -0.686 0.000) 0.686 3.506 ( 0.000 -3.063 0.000) 3.063 3.541 ( 0.000 -1.517 0.000) 1.517 3.558 ( 0.000 1.755 0.000) 1.755 3.597 ( 0.000 -0.428 0.000) 0.428 3.602 ( 0.000 -0.301 0.000) 0.301 3.676 ( 0.000 2.426 0.000) 2.426 3.695 ( 0.000 1.942 0.000) 1.942 3.737 ( 0.000 -4.047 0.000) 4.047 3.766 ( 0.000 1.344 0.000) 1.344 3.827 ( 0.000 5.873 0.000) 5.873 3.927 ( 0.000 0.879 0.000) 0.879 3.938 ( 0.000 -4.916 0.000) 4.916 3.973 ( 0.000 -4.981 0.000) 4.981 4.012 ( 0.000 -6.301 0.000) 6.301 4.130 ( 0.000 1.709 0.000) 1.709 4.200 ( 0.000 0.130 0.000) 0.130 4.205 ( 0.000 -3.210 0.000) 3.210 4.228 ( 0.000 -8.787 0.000) 8.787 4.253 ( 0.000 5.185 0.000) 5.185 4.325 ( 0.000 -1.974 0.000) 1.974 4.370 ( 0.000 -7.011 0.000) 7.011 4.591 ( 0.000 -4.995 0.000) 4.995 ======================= Grid point 16 (11/36) ======================= q-point: ( 0.25 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.921 ( -1.721 8.726 0.000) 8.894 0.975 ( -3.893 3.740 0.000) 5.398 1.027 ( 3.615 6.751 0.000) 7.658 1.096 ( 1.410 6.237 0.000) 6.395 1.111 ( -0.805 9.377 0.000) 9.412 1.152 ( 2.161 3.214 0.000) 3.873 1.210 ( -2.278 5.561 0.000) 6.009 1.256 ( -1.023 4.759 0.000) 4.868 1.259 ( 1.716 7.474 0.000) 7.668 1.319 ( 2.033 6.295 0.000) 6.615 1.329 ( -2.895 6.130 0.000) 6.779 1.382 ( 0.651 0.381 0.000) 0.755 1.420 ( -3.537 10.701 0.000) 11.271 1.499 ( -1.290 0.117 0.000) 1.295 1.501 ( -0.139 4.591 0.000) 4.593 1.578 ( -5.288 -1.385 0.000) 5.466 1.585 ( 0.568 4.033 0.000) 4.073 1.617 ( -1.160 3.309 0.000) 3.506 1.639 ( -1.022 3.526 0.000) 3.671 1.702 ( -2.455 2.491 0.000) 3.497 1.775 ( 1.611 0.445 0.000) 1.671 1.844 ( -0.381 5.409 0.000) 5.422 1.851 ( 2.284 1.084 0.000) 2.529 1.868 ( 0.785 0.517 0.000) 0.940 2.026 ( 3.842 -5.569 0.000) 6.766 2.069 ( 1.749 -3.657 0.000) 4.053 2.101 ( 2.236 -6.352 0.000) 6.734 2.133 ( -2.251 0.182 0.000) 2.258 2.215 ( 3.392 4.146 0.000) 5.357 2.287 ( 0.452 4.296 0.000) 4.319 2.315 ( 5.954 -1.213 0.000) 6.077 2.346 ( -3.128 7.455 0.000) 8.084 2.366 ( -1.479 3.475 0.000) 3.777 2.407 ( 4.851 7.462 0.000) 8.900 2.517 ( -3.677 4.774 0.000) 6.026 2.521 ( 2.034 -3.449 0.000) 4.004 2.607 ( -0.782 6.238 0.000) 6.287 2.647 ( -5.772 2.833 0.000) 6.430 2.668 ( -4.674 0.935 0.000) 4.767 2.695 ( -2.783 1.064 0.000) 2.980 2.716 ( 3.257 -0.403 0.000) 3.282 2.751 ( 1.178 -1.282 0.000) 1.741 2.795 ( -1.115 3.913 0.000) 4.068 2.805 ( 1.247 2.659 0.000) 2.937 2.908 ( 2.663 -0.219 0.000) 2.672 2.996 ( 1.840 2.045 0.000) 2.751 3.009 ( -0.040 0.008 0.000) 0.041 3.077 ( -2.017 -0.399 0.000) 2.056 3.098 ( -0.176 2.611 0.000) 2.617 3.117 ( -0.723 0.475 0.000) 0.865 3.160 ( -2.709 1.471 0.000) 3.082 3.163 ( 1.712 -1.717 0.000) 2.425 3.213 ( 2.404 0.049 0.000) 2.404 3.233 ( 0.324 2.200 0.000) 2.224 3.247 ( 0.427 1.021 0.000) 1.107 3.342 ( 0.679 1.046 0.000) 1.247 3.347 ( -0.593 -1.972 0.000) 2.059 3.386 ( 1.007 0.334 0.000) 1.061 3.396 ( -2.688 1.627 0.000) 3.142 3.448 ( -0.069 0.528 0.000) 0.533 3.487 ( -0.844 -1.609 0.000) 1.817 3.504 ( 1.459 -1.625 0.000) 2.183 3.522 ( -0.194 -2.255 0.000) 2.264 3.531 ( 2.262 -0.852 0.000) 2.417 3.565 ( 0.190 0.296 0.000) 0.352 3.603 ( 0.215 -1.303 0.000) 1.321 3.632 ( 2.255 -0.349 0.000) 2.282 3.689 ( -0.313 1.896 0.000) 1.922 3.702 ( 0.035 -2.134 0.000) 2.134 3.714 ( -0.106 2.437 0.000) 2.439 3.765 ( -0.597 0.107 0.000) 0.607 3.808 ( -1.499 3.646 0.000) 3.943 3.952 ( 1.608 -1.789 0.000) 2.405 3.969 ( 2.359 -1.507 0.000) 2.799 3.996 ( 2.756 -2.748 0.000) 3.892 4.002 ( -0.785 -5.955 0.000) 6.006 4.093 ( -2.549 1.524 0.000) 2.970 4.166 ( -3.054 -1.337 0.000) 3.333 4.203 ( 0.168 -0.731 0.000) 0.750 4.242 ( 0.682 -6.571 0.000) 6.606 4.286 ( 1.115 -0.852 0.000) 1.403 4.288 ( -3.128 -2.140 0.000) 3.790 4.385 ( 2.660 -4.226 0.000) 4.994 4.556 ( -3.622 -3.647 0.000) 5.140 ======================= Grid point 17 (12/36) ======================= q-point: (-0.50 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.917 ( -1.676 7.851 0.000) 8.028 0.917 ( 1.676 7.851 0.000) 8.028 1.088 ( -2.206 7.668 0.000) 7.979 1.088 ( 2.206 7.668 0.000) 7.979 1.142 ( -3.688 3.618 0.000) 5.166 1.142 ( 3.688 3.618 0.000) 5.166 1.218 ( -3.775 2.480 0.000) 4.517 1.218 ( 3.775 2.480 0.000) 4.517 1.279 ( -0.808 5.127 0.000) 5.191 1.279 ( 0.808 5.127 0.000) 5.191 1.349 ( -3.320 11.428 0.000) 11.900 1.349 ( 3.320 11.428 0.000) 11.900 1.463 ( -6.005 -1.210 0.000) 6.125 1.463 ( 6.005 -1.210 0.000) 6.125 1.502 ( -0.335 2.365 0.000) 2.389 1.502 ( 0.335 2.365 0.000) 2.389 1.589 ( -1.387 0.897 0.000) 1.652 1.589 ( 1.387 0.897 0.000) 1.652 1.657 ( -1.916 5.647 0.000) 5.963 1.657 ( 1.916 5.647 0.000) 5.963 1.812 ( -2.170 2.281 0.000) 3.148 1.812 ( 2.170 2.281 0.000) 3.148 1.881 ( -0.544 3.950 0.000) 3.988 1.881 ( 0.544 3.950 0.000) 3.988 2.070 ( -0.470 -4.796 0.000) 4.819 2.070 ( 0.470 -4.796 0.000) 4.819 2.132 ( -1.140 -4.376 0.000) 4.522 2.132 ( 1.140 -4.376 0.000) 4.522 2.285 ( -3.130 6.773 0.000) 7.461 2.285 ( 3.130 6.773 0.000) 7.461 2.304 ( -1.991 5.824 0.000) 6.155 2.304 ( 1.991 5.824 0.000) 6.155 2.435 ( -5.222 0.549 0.000) 5.251 2.435 ( 5.222 0.549 0.000) 5.251 2.521 ( -6.923 7.610 0.000) 10.288 2.521 ( 6.923 7.610 0.000) 10.288 2.575 ( -4.156 -2.508 0.000) 4.854 2.575 ( 4.156 -2.508 0.000) 4.854 2.635 ( -3.336 1.123 0.000) 3.519 2.635 ( 3.336 1.123 0.000) 3.519 2.762 ( -1.112 0.030 0.000) 1.113 2.762 ( 1.112 0.030 0.000) 1.113 2.798 ( -1.245 5.642 0.000) 5.778 2.798 ( 1.245 5.642 0.000) 5.778 2.970 ( -3.024 -0.707 0.000) 3.106 2.970 ( 3.024 -0.707 0.000) 3.106 3.044 ( -1.847 0.048 0.000) 1.848 3.044 ( 1.847 0.048 0.000) 1.848 3.101 ( -0.182 1.403 0.000) 1.415 3.101 ( 0.182 1.403 0.000) 1.415 3.137 ( -1.411 0.133 0.000) 1.417 3.137 ( 1.411 0.133 0.000) 1.417 3.230 ( -0.309 1.609 0.000) 1.639 3.230 ( 0.309 1.609 0.000) 1.639 3.320 ( -3.409 -2.777 0.000) 4.397 3.320 ( 3.409 -2.777 0.000) 4.397 3.354 ( -1.193 0.717 0.000) 1.392 3.354 ( 1.193 0.717 0.000) 1.392 3.424 ( -2.307 0.940 0.000) 2.491 3.424 ( 2.307 0.940 0.000) 2.491 3.496 ( -1.480 -1.363 0.000) 2.012 3.496 ( 1.480 -1.363 0.000) 2.012 3.540 ( -2.227 -0.925 0.000) 2.411 3.540 ( 2.227 -0.925 0.000) 2.411 3.590 ( -1.988 -1.656 0.000) 2.588 3.590 ( 1.988 -1.656 0.000) 2.588 3.669 ( -1.818 -2.019 0.000) 2.717 3.669 ( 1.818 -2.019 0.000) 2.717 3.704 ( -1.901 2.064 0.000) 2.806 3.704 ( 1.901 2.064 0.000) 2.806 3.778 ( -1.781 2.496 0.000) 3.067 3.778 ( 1.781 2.496 0.000) 3.067 3.973 ( -0.976 -4.317 0.000) 4.426 3.973 ( 0.976 -4.317 0.000) 4.426 4.022 ( -1.633 0.478 0.000) 1.702 4.022 ( 1.633 0.478 0.000) 1.702 4.096 ( -3.775 -1.333 0.000) 4.003 4.096 ( 3.775 -1.333 0.000) 4.003 4.220 ( -1.916 0.380 0.000) 1.953 4.220 ( 1.916 0.380 0.000) 1.953 4.275 ( -1.211 -6.962 0.000) 7.067 4.275 ( 1.211 -6.962 0.000) 7.067 4.469 ( -5.390 -1.724 0.000) 5.659 4.469 ( 5.390 -1.724 0.000) 5.659 ======================= Grid point 20 (13/36) ======================= q-point: ( 0.00 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.080 ( 0.000 3.985 0.000) 3.985 1.082 ( 0.000 7.037 0.000) 7.037 1.089 ( 0.000 4.486 0.000) 4.486 1.150 ( 0.000 1.172 0.000) 1.172 1.256 ( 0.000 6.972 0.000) 6.972 1.292 ( 0.000 -0.744 0.000) 0.744 1.303 ( 0.000 5.428 0.000) 5.428 1.379 ( 0.000 2.482 0.000) 2.482 1.388 ( 0.000 6.488 0.000) 6.488 1.400 ( 0.000 7.475 0.000) 7.475 1.459 ( 0.000 2.337 0.000) 2.337 1.492 ( 0.000 6.678 0.000) 6.678 1.512 ( 0.000 -2.150 0.000) 2.150 1.552 ( 0.000 -1.454 0.000) 1.454 1.612 ( 0.000 -4.977 0.000) 4.977 1.645 ( 0.000 -0.654 0.000) 0.654 1.680 ( 0.000 7.226 0.000) 7.226 1.704 ( 0.000 3.614 0.000) 3.614 1.726 ( 0.000 11.360 0.000) 11.360 1.745 ( 0.000 -1.582 0.000) 1.582 1.762 ( 0.000 1.614 0.000) 1.614 1.786 ( 0.000 4.276 0.000) 4.276 1.840 ( 0.000 2.367 0.000) 2.367 1.897 ( 0.000 1.025 0.000) 1.025 1.935 ( 0.000 -1.723 0.000) 1.723 1.965 ( 0.000 -4.846 0.000) 4.846 1.975 ( 0.000 1.149 0.000) 1.149 2.063 ( 0.000 -8.281 0.000) 8.281 2.140 ( 0.000 1.720 0.000) 1.720 2.183 ( 0.000 -4.844 0.000) 4.844 2.314 ( 0.000 -3.987 0.000) 3.987 2.439 ( 0.000 8.306 0.000) 8.306 2.469 ( 0.000 1.722 0.000) 1.722 2.527 ( 0.000 -8.698 0.000) 8.698 2.580 ( 0.000 1.623 0.000) 1.623 2.609 ( 0.000 -10.223 0.000) 10.223 2.610 ( 0.000 -2.011 0.000) 2.011 2.614 ( 0.000 -7.884 0.000) 7.884 2.631 ( 0.000 -5.914 0.000) 5.914 2.691 ( 0.000 3.819 0.000) 3.819 2.701 ( 0.000 6.376 0.000) 6.376 2.860 ( 0.000 4.980 0.000) 4.980 2.864 ( 0.000 6.965 0.000) 6.965 2.874 ( 0.000 10.316 0.000) 10.316 2.901 ( 0.000 2.498 0.000) 2.498 2.964 ( 0.000 -0.679 0.000) 0.679 3.045 ( 0.000 0.578 0.000) 0.578 3.107 ( 0.000 -1.416 0.000) 1.416 3.166 ( 0.000 4.272 0.000) 4.272 3.166 ( 0.000 6.417 0.000) 6.417 3.184 ( 0.000 2.940 0.000) 2.940 3.232 ( 0.000 4.587 0.000) 4.587 3.241 ( 0.000 0.852 0.000) 0.852 3.257 ( 0.000 1.924 0.000) 1.924 3.323 ( 0.000 4.524 0.000) 4.524 3.347 ( 0.000 1.051 0.000) 1.051 3.376 ( 0.000 2.464 0.000) 2.464 3.377 ( 0.000 -0.614 0.000) 0.614 3.419 ( 0.000 -0.640 0.000) 0.640 3.455 ( 0.000 -0.868 0.000) 0.868 3.466 ( 0.000 -0.635 0.000) 0.635 3.468 ( 0.000 0.448 0.000) 0.448 3.485 ( 0.000 0.154 0.000) 0.154 3.502 ( 0.000 -1.798 0.000) 1.798 3.582 ( 0.000 -0.855 0.000) 0.855 3.584 ( 0.000 -1.296 0.000) 1.296 3.589 ( 0.000 -0.676 0.000) 0.676 3.625 ( 0.000 -4.206 0.000) 4.206 3.686 ( 0.000 -1.160 0.000) 1.160 3.716 ( 0.000 -0.630 0.000) 0.630 3.773 ( 0.000 0.016 0.000) 0.016 3.848 ( 0.000 -3.952 0.000) 3.952 3.877 ( 0.000 -4.041 0.000) 4.041 3.897 ( 0.000 -2.886 0.000) 2.886 3.922 ( 0.000 -0.195 0.000) 0.195 3.933 ( 0.000 -2.349 0.000) 2.349 4.062 ( 0.000 -1.642 0.000) 1.642 4.063 ( 0.000 -6.600 0.000) 6.600 4.162 ( 0.000 -3.240 0.000) 3.240 4.240 ( 0.000 -4.929 0.000) 4.929 4.259 ( 0.000 3.005 0.000) 3.005 4.326 ( 0.000 1.056 0.000) 1.056 4.327 ( 0.000 1.119 0.000) 1.119 4.488 ( 0.000 -4.954 0.000) 4.954 ======================= Grid point 21 (14/36) ======================= q-point: ( 0.25 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.047 ( -1.143 5.305 0.000) 5.427 1.063 ( -1.337 4.411 0.000) 4.609 1.144 ( 3.188 4.735 0.000) 5.709 1.167 ( 1.864 1.488 0.000) 2.385 1.237 ( -1.624 7.251 0.000) 7.431 1.265 ( -3.495 2.859 0.000) 4.515 1.279 ( -2.504 1.705 0.000) 3.030 1.349 ( 1.755 3.486 0.000) 3.903 1.353 ( -5.702 3.181 0.000) 6.529 1.429 ( -1.846 4.014 0.000) 4.418 1.443 ( 0.870 5.411 0.000) 5.480 1.476 ( -1.431 -1.778 0.000) 2.282 1.501 ( 2.475 6.811 0.000) 7.247 1.526 ( -0.674 0.018 0.000) 0.674 1.610 ( -1.533 2.782 0.000) 3.176 1.640 ( -1.798 7.123 0.000) 7.346 1.652 ( -4.636 6.995 0.000) 8.392 1.673 ( -0.527 2.991 0.000) 3.037 1.753 ( 1.417 4.141 0.000) 4.376 1.768 ( 0.796 2.039 0.000) 2.189 1.791 ( 5.307 -5.818 0.000) 7.875 1.798 ( 1.424 1.932 0.000) 2.400 1.886 ( -1.146 0.287 0.000) 1.181 1.902 ( 5.176 4.026 0.000) 6.557 1.962 ( -0.302 -4.150 0.000) 4.161 1.986 ( 1.671 0.352 0.000) 1.708 1.995 ( 3.946 -1.063 0.000) 4.086 2.049 ( -1.844 -3.258 0.000) 3.743 2.183 ( 2.714 -3.549 0.000) 4.468 2.216 ( 4.577 -5.867 0.000) 7.442 2.280 ( -3.080 -6.642 0.000) 7.321 2.407 ( -6.308 -6.598 0.000) 9.128 2.486 ( 3.528 5.823 0.000) 6.809 2.488 ( 0.057 0.013 0.000) 0.058 2.526 ( -3.548 4.210 0.000) 5.506 2.550 ( -2.902 -4.490 0.000) 5.346 2.648 ( 2.494 -0.502 0.000) 2.544 2.678 ( 2.403 -5.761 0.000) 6.242 2.682 ( 1.184 1.097 0.000) 1.614 2.713 ( 4.241 -3.535 0.000) 5.521 2.754 ( 3.251 9.845 0.000) 10.368 2.832 ( -1.676 3.904 0.000) 4.249 2.850 ( -0.565 2.037 0.000) 2.114 2.874 ( 0.248 8.303 0.000) 8.307 2.939 ( 2.009 5.331 0.000) 5.697 2.971 ( -0.022 -2.353 0.000) 2.353 3.024 ( -1.661 -0.376 0.000) 1.703 3.082 ( -3.128 -1.327 0.000) 3.398 3.129 ( -2.329 2.305 0.000) 3.276 3.148 ( -1.547 1.932 0.000) 2.475 3.168 ( -0.510 4.923 0.000) 4.949 3.211 ( -1.284 4.298 0.000) 4.486 3.245 ( 0.981 3.527 0.000) 3.661 3.274 ( -0.022 1.889 0.000) 1.889 3.317 ( -0.458 5.114 0.000) 5.135 3.331 ( -1.220 1.053 0.000) 1.611 3.353 ( -1.085 -0.691 0.000) 1.287 3.409 ( 2.395 1.865 0.000) 3.036 3.416 ( -3.181 0.227 0.000) 3.190 3.452 ( 0.382 -0.990 0.000) 1.061 3.460 ( 0.899 0.069 0.000) 0.901 3.484 ( 0.371 -1.181 0.000) 1.238 3.488 ( 1.721 -0.605 0.000) 1.824 3.513 ( 1.252 -0.904 0.000) 1.544 3.557 ( -1.369 -1.090 0.000) 1.750 3.576 ( -0.909 -1.791 0.000) 2.008 3.613 ( 0.861 -2.356 0.000) 2.508 3.626 ( -0.340 -3.836 0.000) 3.851 3.685 ( 0.367 -0.790 0.000) 0.871 3.740 ( 1.764 -0.227 0.000) 1.778 3.759 ( -1.081 -0.394 0.000) 1.151 3.817 ( -1.464 -1.722 0.000) 2.260 3.888 ( -0.248 -5.434 0.000) 5.440 3.893 ( -0.338 -2.937 0.000) 2.956 3.950 ( 1.351 -3.957 0.000) 4.181 3.952 ( 2.286 -1.505 0.000) 2.737 4.064 ( 0.637 -0.254 0.000) 0.686 4.073 ( 1.290 -4.832 0.000) 5.001 4.148 ( -1.161 -3.070 0.000) 3.282 4.212 ( -2.349 -4.072 0.000) 4.701 4.260 ( -0.096 2.853 0.000) 2.855 4.305 ( -1.925 1.856 0.000) 2.674 4.363 ( 3.481 -0.370 0.000) 3.501 4.476 ( -1.488 -4.156 0.000) 4.414 ======================= Grid point 22 (15/36) ======================= q-point: (-0.50 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.044 ( -0.643 4.614 0.000) 4.659 1.044 ( 0.643 4.614 0.000) 4.659 1.193 ( -1.279 3.672 0.000) 3.889 1.193 ( 1.279 3.672 0.000) 3.889 1.225 ( -0.809 4.960 0.000) 5.026 1.225 ( 0.809 4.960 0.000) 5.026 1.252 ( -3.029 1.303 0.000) 3.297 1.252 ( 3.029 1.303 0.000) 3.297 1.397 ( -2.473 3.317 0.000) 4.137 1.397 ( 2.473 3.317 0.000) 4.137 1.447 ( -0.751 3.333 0.000) 3.417 1.447 ( 0.751 3.333 0.000) 3.417 1.542 ( -0.536 1.550 0.000) 1.640 1.542 ( 0.536 1.550 0.000) 1.640 1.591 ( -0.279 9.430 0.000) 9.434 1.591 ( 0.279 9.430 0.000) 9.434 1.637 ( -1.639 3.705 0.000) 4.051 1.637 ( 1.639 3.705 0.000) 4.051 1.768 ( -0.436 4.949 0.000) 4.968 1.768 ( 0.436 4.949 0.000) 4.968 1.836 ( -1.979 -1.597 0.000) 2.543 1.836 ( 1.979 -1.597 0.000) 2.543 1.915 ( -4.260 -6.316 0.000) 7.618 1.915 ( 4.260 -6.316 0.000) 7.618 1.987 ( -2.844 5.781 0.000) 6.443 1.987 ( 2.844 5.781 0.000) 6.443 2.033 ( -0.115 -2.915 0.000) 2.917 2.033 ( 0.115 -2.915 0.000) 2.917 2.223 ( -2.573 -8.954 0.000) 9.317 2.223 ( 2.573 -8.954 0.000) 9.317 2.315 ( -4.664 -6.624 0.000) 8.101 2.315 ( 4.664 -6.624 0.000) 8.101 2.470 ( -0.165 1.887 0.000) 1.894 2.470 ( 0.165 1.887 0.000) 1.894 2.538 ( -0.248 3.261 0.000) 3.270 2.538 ( 0.248 3.261 0.000) 3.270 2.681 ( -1.703 2.905 0.000) 3.368 2.681 ( 1.703 2.905 0.000) 3.368 2.726 ( -1.970 -3.107 0.000) 3.679 2.726 ( 1.970 -3.107 0.000) 3.679 2.811 ( -2.178 9.485 0.000) 9.732 2.811 ( 2.178 9.485 0.000) 9.732 2.858 ( -1.216 2.159 0.000) 2.478 2.858 ( 1.216 2.159 0.000) 2.478 2.964 ( -0.807 -0.169 0.000) 0.825 2.964 ( 0.807 -0.169 0.000) 0.825 3.016 ( -2.139 -1.083 0.000) 2.398 3.016 ( 2.139 -1.083 0.000) 2.398 3.121 ( -1.053 -0.148 0.000) 1.063 3.121 ( 1.053 -0.148 0.000) 1.063 3.185 ( -1.705 5.649 0.000) 5.901 3.185 ( 1.705 5.649 0.000) 5.901 3.262 ( -0.832 2.144 0.000) 2.300 3.262 ( 0.832 2.144 0.000) 2.300 3.318 ( -0.354 3.327 0.000) 3.345 3.318 ( 0.354 3.327 0.000) 3.345 3.358 ( -2.191 -0.807 0.000) 2.335 3.358 ( 2.191 -0.807 0.000) 2.335 3.451 ( -1.744 1.328 0.000) 2.192 3.451 ( 1.744 1.328 0.000) 2.192 3.470 ( -1.323 -0.733 0.000) 1.512 3.470 ( 1.323 -0.733 0.000) 1.512 3.524 ( -2.045 -1.093 0.000) 2.318 3.524 ( 2.045 -1.093 0.000) 2.318 3.553 ( -1.866 -2.179 0.000) 2.869 3.553 ( 1.866 -2.179 0.000) 2.869 3.618 ( -0.211 -3.346 0.000) 3.352 3.618 ( 0.211 -3.346 0.000) 3.352 3.712 ( -2.405 -0.239 0.000) 2.416 3.712 ( 2.405 -0.239 0.000) 2.416 3.789 ( -2.017 -0.918 0.000) 2.216 3.789 ( 2.017 -0.918 0.000) 2.216 3.886 ( -0.285 -3.933 0.000) 3.943 3.886 ( 0.285 -3.933 0.000) 3.943 3.969 ( -0.387 -4.579 0.000) 4.595 3.969 ( 0.387 -4.579 0.000) 4.595 4.086 ( -1.025 -0.128 0.000) 1.033 4.086 ( 1.025 -0.128 0.000) 1.033 4.157 ( -2.897 -4.162 0.000) 5.071 4.157 ( 2.897 -4.162 0.000) 5.071 4.272 ( -1.414 2.900 0.000) 3.226 4.272 ( 1.414 2.900 0.000) 3.226 4.430 ( -3.326 -2.368 0.000) 4.083 4.430 ( 3.326 -2.368 0.000) 4.083 ======================= Grid point 25 (16/36) ======================= q-point: ( 0.00 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.161 ( 0.000 3.396 0.000) 3.396 1.180 ( 0.000 1.498 0.000) 1.498 1.200 ( 0.000 6.563 0.000) 6.563 1.235 ( 0.000 6.878 0.000) 6.878 1.265 ( 0.000 -1.150 0.000) 1.150 1.297 ( 0.000 -3.747 0.000) 3.747 1.349 ( 0.000 3.317 0.000) 3.317 1.400 ( 0.000 -6.291 0.000) 6.291 1.431 ( 0.000 -4.624 0.000) 4.624 1.437 ( 0.000 2.808 0.000) 2.808 1.444 ( 0.000 -7.224 0.000) 7.224 1.457 ( 0.000 0.836 0.000) 0.836 1.548 ( 0.000 3.650 0.000) 3.650 1.558 ( 0.000 -0.084 0.000) 0.084 1.627 ( 0.000 6.318 0.000) 6.318 1.645 ( 0.000 4.294 0.000) 4.294 1.714 ( 0.000 -0.698 0.000) 0.698 1.733 ( 0.000 -3.087 0.000) 3.087 1.796 ( 0.000 -1.040 0.000) 1.040 1.802 ( 0.000 4.518 0.000) 4.518 1.843 ( 0.000 0.685 0.000) 0.685 1.859 ( 0.000 -6.590 0.000) 6.590 1.932 ( 0.000 8.343 0.000) 8.343 1.963 ( 0.000 3.996 0.000) 3.996 1.971 ( 0.000 6.082 0.000) 6.082 1.984 ( 0.000 0.795 0.000) 0.795 1.984 ( 0.000 1.168 0.000) 1.168 2.039 ( 0.000 13.548 0.000) 13.548 2.162 ( 0.000 -9.713 0.000) 9.713 2.195 ( 0.000 3.727 0.000) 3.727 2.203 ( 0.000 2.846 0.000) 2.846 2.308 ( 0.000 -11.984 0.000) 11.984 2.398 ( 0.000 -8.126 0.000) 8.126 2.404 ( 0.000 -8.347 0.000) 8.347 2.480 ( 0.000 -0.950 0.000) 0.950 2.511 ( 0.000 0.820 0.000) 0.820 2.517 ( 0.000 -4.573 0.000) 4.573 2.538 ( 0.000 -2.730 0.000) 2.730 2.566 ( 0.000 -0.858 0.000) 0.858 2.626 ( 0.000 -5.993 0.000) 5.993 2.900 ( 0.000 9.020 0.000) 9.020 2.922 ( 0.000 1.374 0.000) 1.374 2.946 ( 0.000 0.024 0.000) 0.024 3.015 ( 0.000 4.060 0.000) 4.060 3.028 ( 0.000 10.340 0.000) 10.340 3.032 ( 0.000 -4.864 0.000) 4.864 3.044 ( 0.000 0.757 0.000) 0.757 3.124 ( 0.000 8.552 0.000) 8.552 3.239 ( 0.000 2.693 0.000) 2.693 3.245 ( 0.000 -0.921 0.000) 0.921 3.245 ( 0.000 -4.195 0.000) 4.195 3.261 ( 0.000 4.210 0.000) 4.210 3.301 ( 0.000 -0.416 0.000) 0.416 3.328 ( 0.000 6.957 0.000) 6.957 3.356 ( 0.000 -2.165 0.000) 2.165 3.389 ( 0.000 3.104 0.000) 3.104 3.401 ( 0.000 4.907 0.000) 4.907 3.402 ( 0.000 -1.394 0.000) 1.394 3.432 ( 0.000 2.045 0.000) 2.045 3.448 ( 0.000 -0.201 0.000) 0.201 3.450 ( 0.000 -1.939 0.000) 1.939 3.463 ( 0.000 -1.190 0.000) 1.190 3.470 ( 0.000 0.748 0.000) 0.748 3.478 ( 0.000 -1.436 0.000) 1.436 3.533 ( 0.000 -1.835 0.000) 1.835 3.539 ( 0.000 -3.699 0.000) 3.699 3.549 ( 0.000 -2.166 0.000) 2.166 3.556 ( 0.000 -2.577 0.000) 2.577 3.692 ( 0.000 1.834 0.000) 1.834 3.730 ( 0.000 2.987 0.000) 2.987 3.765 ( 0.000 -5.354 0.000) 5.354 3.786 ( 0.000 0.790 0.000) 0.790 3.808 ( 0.000 0.636 0.000) 0.636 3.840 ( 0.000 -4.723 0.000) 4.723 3.845 ( 0.000 -2.430 0.000) 2.430 3.868 ( 0.000 -4.649 0.000) 4.649 4.026 ( 0.000 2.087 0.000) 2.087 4.085 ( 0.000 2.675 0.000) 2.675 4.089 ( 0.000 -3.659 0.000) 3.659 4.151 ( 0.000 -3.796 0.000) 3.796 4.301 ( 0.000 1.454 0.000) 1.454 4.325 ( 0.000 -0.885 0.000) 0.885 4.353 ( 0.000 1.645 0.000) 1.645 4.402 ( 0.000 -3.339 0.000) 3.339 ======================= Grid point 26 (17/36) ======================= q-point: ( 0.25 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.136 ( -1.461 2.924 0.000) 3.268 1.167 ( -2.925 6.510 0.000) 7.136 1.184 ( 0.154 -1.015 0.000) 1.027 1.236 ( 0.345 3.390 0.000) 3.408 1.273 ( 0.607 1.219 0.000) 1.362 1.303 ( 1.053 -0.581 0.000) 1.202 1.323 ( -4.896 -2.109 0.000) 5.331 1.361 ( -1.477 1.296 0.000) 1.965 1.413 ( 1.098 -1.454 0.000) 1.822 1.432 ( -0.385 3.870 0.000) 3.889 1.488 ( 2.387 -1.286 0.000) 2.711 1.495 ( 2.349 -4.102 0.000) 4.727 1.554 ( 0.834 5.171 0.000) 5.238 1.598 ( 3.706 -0.999 0.000) 3.838 1.620 ( -0.819 6.185 0.000) 6.239 1.671 ( 2.752 1.473 0.000) 3.122 1.717 ( -1.792 -0.918 0.000) 2.014 1.729 ( 0.968 -2.656 0.000) 2.827 1.799 ( -0.822 2.530 0.000) 2.661 1.815 ( 2.326 -1.184 0.000) 2.610 1.822 ( -2.359 1.632 0.000) 2.869 1.837 ( -5.404 5.921 0.000) 8.017 1.858 ( -0.101 -1.509 0.000) 1.513 1.928 ( -0.603 4.105 0.000) 4.149 1.967 ( -1.310 1.089 0.000) 1.704 1.998 ( 1.139 -2.843 0.000) 3.063 2.025 ( -2.731 -0.232 0.000) 2.740 2.042 ( -0.668 0.675 0.000) 0.950 2.134 ( 1.304 0.198 0.000) 1.319 2.195 ( -0.174 3.580 0.000) 3.584 2.209 ( 0.553 2.179 0.000) 2.248 2.243 ( -2.630 -6.601 0.000) 7.105 2.424 ( 1.917 -2.990 0.000) 3.552 2.492 ( 2.810 -6.207 0.000) 6.813 2.535 ( -2.964 0.139 0.000) 2.967 2.541 ( 1.566 -0.088 0.000) 1.568 2.542 ( 7.970 -2.007 0.000) 8.218 2.583 ( 4.655 -2.329 0.000) 5.205 2.599 ( 7.781 -5.991 0.000) 9.820 2.641 ( 2.487 -5.618 0.000) 6.144 2.875 ( -3.916 2.131 0.000) 4.459 2.884 ( -2.489 6.474 0.000) 6.936 2.927 ( -2.866 -2.723 0.000) 3.953 2.989 ( -3.568 -1.443 0.000) 3.849 3.023 ( 1.495 4.713 0.000) 4.945 3.038 ( -0.379 7.351 0.000) 7.361 3.051 ( 0.216 2.064 0.000) 2.075 3.102 ( -1.496 5.827 0.000) 6.016 3.173 ( -3.571 1.460 0.000) 3.858 3.221 ( -2.628 3.322 0.000) 4.235 3.250 ( -0.353 2.798 0.000) 2.821 3.253 ( -0.496 -3.500 0.000) 3.535 3.306 ( 1.019 0.616 0.000) 1.191 3.342 ( 0.250 4.826 0.000) 4.832 3.367 ( -0.782 2.388 0.000) 2.513 3.384 ( 0.026 3.081 0.000) 3.081 3.389 ( 0.694 1.087 0.000) 1.290 3.414 ( -2.893 0.799 0.000) 3.001 3.436 ( -0.160 1.719 0.000) 1.727 3.438 ( 2.213 -1.441 0.000) 2.641 3.450 ( 0.630 0.392 0.000) 0.742 3.466 ( 0.532 -1.022 0.000) 1.152 3.469 ( 0.375 -1.462 0.000) 1.509 3.488 ( 0.289 -2.296 0.000) 2.314 3.527 ( -1.050 -2.603 0.000) 2.806 3.527 ( -0.839 -1.632 0.000) 1.835 3.536 ( -1.323 -3.250 0.000) 3.509 3.547 ( -0.890 -3.249 0.000) 3.369 3.695 ( 0.754 2.104 0.000) 2.235 3.749 ( 1.560 1.923 0.000) 2.476 3.770 ( -1.701 1.097 0.000) 2.024 3.775 ( 1.021 -5.383 0.000) 5.479 3.806 ( -0.122 1.381 0.000) 1.387 3.840 ( -0.625 -2.301 0.000) 2.384 3.852 ( 1.044 -4.480 0.000) 4.600 3.873 ( 0.200 -4.770 0.000) 4.774 4.049 ( 2.219 1.290 0.000) 2.567 4.088 ( 0.189 1.959 0.000) 1.968 4.091 ( 0.193 -2.595 0.000) 2.603 4.138 ( -1.419 -3.052 0.000) 3.366 4.307 ( 0.631 1.861 0.000) 1.965 4.342 ( 1.718 -1.574 0.000) 2.331 4.344 ( -0.934 2.101 0.000) 2.299 4.398 ( -0.602 -3.335 0.000) 3.389 ======================= Grid point 27 (18/36) ======================= q-point: (-0.50 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.128 ( -0.870 4.160 0.000) 4.249 1.128 ( 0.870 4.160 0.000) 4.249 1.208 ( -2.720 -3.338 0.000) 4.306 1.208 ( 2.720 -3.338 0.000) 4.306 1.279 ( -0.015 4.341 0.000) 4.341 1.279 ( 0.015 4.341 0.000) 4.341 1.331 ( -1.822 1.208 0.000) 2.186 1.331 ( 1.822 1.208 0.000) 2.186 1.425 ( -0.326 3.030 0.000) 3.048 1.425 ( 0.326 3.030 0.000) 3.048 1.520 ( -0.501 -3.347 0.000) 3.385 1.520 ( 0.501 -3.347 0.000) 3.385 1.583 ( -2.721 6.649 0.000) 7.184 1.583 ( 2.721 6.649 0.000) 7.184 1.682 ( -3.594 0.147 0.000) 3.597 1.682 ( 3.594 0.147 0.000) 3.597 1.716 ( -3.217 2.678 0.000) 4.186 1.716 ( 3.217 2.678 0.000) 4.186 1.770 ( -3.539 -3.228 0.000) 4.790 1.770 ( 3.539 -3.228 0.000) 4.790 1.822 ( -1.051 1.618 0.000) 1.930 1.822 ( 1.051 1.618 0.000) 1.930 1.912 ( -4.677 2.441 0.000) 5.275 1.912 ( 4.677 2.441 0.000) 5.275 1.945 ( -0.166 -4.247 0.000) 4.250 1.945 ( 0.166 -4.247 0.000) 4.250 2.024 ( -1.564 -3.349 0.000) 3.696 2.024 ( 1.564 -3.349 0.000) 3.696 2.177 ( -1.946 3.707 0.000) 4.187 2.177 ( 1.946 3.707 0.000) 4.187 2.220 ( -0.661 -0.978 0.000) 1.180 2.220 ( 0.661 -0.978 0.000) 1.180 2.472 ( -3.337 0.553 0.000) 3.383 2.472 ( 3.337 0.553 0.000) 3.383 2.534 ( -1.795 -3.791 0.000) 4.195 2.534 ( 1.795 -3.791 0.000) 4.195 2.657 ( -0.659 -1.547 0.000) 1.682 2.657 ( 0.659 -1.547 0.000) 1.682 2.692 ( -0.338 -3.335 0.000) 3.352 2.692 ( 0.338 -3.335 0.000) 3.352 2.825 ( -0.973 2.772 0.000) 2.938 2.825 ( 0.973 2.772 0.000) 2.938 2.903 ( -3.017 -3.911 0.000) 4.939 2.903 ( 3.017 -3.911 0.000) 4.939 3.045 ( -0.751 5.920 0.000) 5.967 3.045 ( 0.751 5.920 0.000) 5.967 3.062 ( -2.512 3.299 0.000) 4.146 3.062 ( 2.512 3.299 0.000) 4.146 3.165 ( -2.318 4.276 0.000) 4.863 3.165 ( 2.318 4.276 0.000) 4.863 3.247 ( -0.012 -1.388 0.000) 1.388 3.247 ( 0.012 -1.388 0.000) 1.388 3.336 ( -1.208 3.013 0.000) 3.246 3.336 ( 1.208 3.013 0.000) 3.246 3.354 ( -1.262 4.267 0.000) 4.450 3.354 ( 1.262 4.267 0.000) 4.450 3.405 ( -0.482 2.975 0.000) 3.014 3.405 ( 0.482 2.975 0.000) 3.014 3.439 ( -1.314 -3.173 0.000) 3.434 3.439 ( 1.314 -3.173 0.000) 3.434 3.473 ( -1.081 0.030 0.000) 1.082 3.473 ( 1.081 0.030 0.000) 1.082 3.483 ( -0.730 -2.110 0.000) 2.233 3.483 ( 0.730 -2.110 0.000) 2.233 3.507 ( -0.416 -1.886 0.000) 1.931 3.507 ( 0.416 -1.886 0.000) 1.931 3.531 ( -0.588 -3.795 0.000) 3.840 3.531 ( 0.588 -3.795 0.000) 3.840 3.728 ( -2.449 2.063 0.000) 3.202 3.728 ( 2.449 2.063 0.000) 3.202 3.776 ( -1.034 -1.010 0.000) 1.445 3.776 ( 1.034 -1.010 0.000) 1.445 3.820 ( -1.404 -1.279 0.000) 1.899 3.820 ( 1.404 -1.279 0.000) 1.899 3.869 ( -0.636 -4.564 0.000) 4.608 3.869 ( 0.636 -4.564 0.000) 4.608 4.087 ( -0.752 0.307 0.000) 0.812 4.087 ( 0.752 0.307 0.000) 0.812 4.103 ( -1.861 -1.496 0.000) 2.388 4.103 ( 1.861 -1.496 0.000) 2.388 4.324 ( -1.121 2.442 0.000) 2.687 4.324 ( 1.121 2.442 0.000) 2.687 4.376 ( -1.706 -2.776 0.000) 3.258 4.376 ( 1.706 -2.776 0.000) 3.258 ======================= Grid point 55 (19/36) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.283 ( 0.000 0.000 13.593) 13.593 0.382 ( 0.000 0.000 17.805) 17.805 0.522 ( 0.000 0.000 -7.083) 7.083 0.669 ( 0.000 0.000 28.288) 28.288 0.712 ( 0.000 0.000 -13.940) 13.940 0.829 ( 0.000 0.000 5.966) 5.966 0.935 ( 0.000 0.000 1.040) 1.040 1.035 ( 0.000 0.000 10.135) 10.135 1.046 ( 0.000 0.000 4.071) 4.071 1.113 ( 0.000 0.000 4.520) 4.520 1.129 ( 0.000 0.000 -3.607) 3.607 1.194 ( 0.000 0.000 -6.424) 6.424 1.244 ( 0.000 0.000 2.832) 2.832 1.260 ( 0.000 0.000 0.293) 0.293 1.274 ( 0.000 0.000 -8.670) 8.670 1.284 ( 0.000 0.000 0.447) 0.447 1.308 ( 0.000 0.000 -0.900) 0.900 1.314 ( 0.000 0.000 -25.665) 25.665 1.396 ( 0.000 0.000 4.534) 4.534 1.573 ( 0.000 0.000 -6.974) 6.974 1.665 ( 0.000 0.000 7.863) 7.863 1.754 ( 0.000 0.000 -0.723) 0.723 1.822 ( 0.000 0.000 -1.897) 1.897 1.872 ( 0.000 0.000 -1.811) 1.811 1.875 ( 0.000 0.000 0.884) 0.884 1.900 ( 0.000 0.000 -1.277) 1.277 1.981 ( 0.000 0.000 -0.799) 0.799 2.054 ( 0.000 0.000 -10.350) 10.350 2.113 ( 0.000 0.000 10.286) 10.286 2.155 ( 0.000 0.000 0.821) 0.821 2.173 ( 0.000 0.000 -0.842) 0.842 2.275 ( 0.000 0.000 0.849) 0.849 2.320 ( 0.000 0.000 -1.282) 1.282 2.331 ( 0.000 0.000 -2.363) 2.363 2.475 ( 0.000 0.000 1.428) 1.428 2.513 ( 0.000 0.000 0.718) 0.718 2.590 ( 0.000 0.000 5.046) 5.046 2.663 ( 0.000 0.000 -0.552) 0.552 2.718 ( 0.000 0.000 2.595) 2.595 2.750 ( 0.000 0.000 0.181) 0.181 2.765 ( 0.000 0.000 -1.000) 1.000 2.766 ( 0.000 0.000 0.310) 0.310 2.857 ( 0.000 0.000 -0.648) 0.648 2.883 ( 0.000 0.000 1.367) 1.367 2.892 ( 0.000 0.000 0.410) 0.410 2.922 ( 0.000 0.000 0.247) 0.247 2.930 ( 0.000 0.000 -5.006) 5.006 2.939 ( 0.000 0.000 -1.554) 1.554 2.977 ( 0.000 0.000 4.371) 4.371 3.027 ( 0.000 0.000 -0.434) 0.434 3.085 ( 0.000 0.000 1.260) 1.260 3.091 ( 0.000 0.000 -0.507) 0.507 3.157 ( 0.000 0.000 0.513) 0.513 3.173 ( 0.000 0.000 3.060) 3.060 3.174 ( 0.000 0.000 1.598) 1.598 3.192 ( 0.000 0.000 -1.456) 1.456 3.196 ( 0.000 0.000 0.006) 0.006 3.259 ( 0.000 0.000 -0.025) 0.025 3.266 ( 0.000 0.000 -5.977) 5.977 3.267 ( 0.000 0.000 -0.755) 0.755 3.292 ( 0.000 0.000 0.010) 0.010 3.293 ( 0.000 0.000 -0.122) 0.122 3.300 ( 0.000 0.000 5.197) 5.197 3.376 ( 0.000 0.000 0.893) 0.893 3.393 ( 0.000 0.000 -0.989) 0.989 3.418 ( 0.000 0.000 -4.213) 4.213 3.517 ( 0.000 0.000 3.477) 3.477 3.562 ( 0.000 0.000 -0.174) 0.174 3.617 ( 0.000 0.000 -0.565) 0.565 3.636 ( 0.000 0.000 -1.544) 1.544 3.751 ( 0.000 0.000 4.815) 4.815 3.840 ( 0.000 0.000 6.836) 6.836 3.892 ( 0.000 0.000 -8.083) 8.083 3.979 ( 0.000 0.000 -0.583) 0.583 4.023 ( 0.000 0.000 -5.574) 5.574 4.061 ( 0.000 0.000 -3.313) 3.313 4.308 ( 0.000 0.000 6.457) 6.457 4.389 ( 0.000 0.000 4.224) 4.224 4.419 ( 0.000 0.000 -1.793) 1.793 4.424 ( 0.000 0.000 6.315) 6.315 4.529 ( 0.000 0.000 -6.219) 6.219 4.536 ( 0.000 0.000 -3.947) 3.947 4.862 ( 0.000 0.000 6.011) 6.011 4.974 ( 0.000 0.000 -4.242) 4.242 ======================= Grid point 56 (20/36) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.427 ( 12.590 0.000 10.248) 16.234 0.503 ( 11.064 0.000 12.573) 16.748 0.623 ( 9.194 0.000 -5.551) 10.740 0.750 ( 4.410 0.000 16.426) 17.007 0.756 ( 3.558 0.000 -10.322) 10.919 0.808 ( -0.718 0.000 9.679) 9.706 0.932 ( -3.273 0.000 2.003) 3.838 0.988 ( -5.426 0.000 2.500) 5.974 1.024 ( 3.815 0.000 10.721) 11.380 1.080 ( -4.989 0.000 -5.035) 7.089 1.098 ( -3.213 0.000 1.674) 3.623 1.208 ( 1.925 0.000 -2.249) 2.960 1.215 ( -0.650 0.000 3.950) 4.003 1.262 ( -1.688 0.000 -0.539) 1.772 1.291 ( 1.986 0.000 -7.728) 7.979 1.299 ( 0.398 0.000 0.436) 0.591 1.304 ( 0.909 0.000 0.035) 0.909 1.376 ( -0.284 0.000 -0.918) 0.961 1.394 ( 4.281 0.000 -18.597) 19.084 1.534 ( -3.792 0.000 -7.648) 8.537 1.616 ( -3.209 0.000 8.368) 8.963 1.768 ( -1.661 0.000 -4.770) 5.051 1.805 ( -0.124 0.000 1.375) 1.380 1.866 ( -0.615 0.000 -1.873) 1.971 1.918 ( 4.208 0.000 0.781) 4.280 1.932 ( -9.185 0.000 2.699) 9.573 1.939 ( 4.009 0.000 -1.136) 4.167 1.954 ( -2.932 0.000 -0.894) 3.066 2.044 ( -3.842 0.000 -5.534) 6.737 2.110 ( -4.359 0.000 0.877) 4.446 2.115 ( -7.943 0.000 -10.252) 12.969 2.130 ( -4.316 0.000 -0.882) 4.405 2.374 ( 0.343 0.000 7.334) 7.342 2.411 ( 1.492 0.000 3.065) 3.409 2.483 ( 3.559 0.000 5.675) 6.699 2.540 ( 2.140 0.000 2.352) 3.180 2.580 ( -1.959 0.000 0.191) 1.969 2.620 ( -2.049 0.000 -3.236) 3.830 2.738 ( -1.947 0.000 2.005) 2.795 2.781 ( 0.872 0.000 0.005) 0.872 2.781 ( 2.794 0.000 -0.306) 2.811 2.786 ( 2.010 0.000 -0.584) 2.094 2.854 ( 1.422 0.000 0.927) 1.698 2.879 ( -0.381 0.000 0.922) 0.998 2.898 ( -1.126 0.000 -0.565) 1.259 2.919 ( 3.081 0.000 -4.165) 5.181 2.932 ( 2.543 0.000 1.414) 2.909 2.961 ( 2.377 0.000 -1.316) 2.717 3.011 ( 1.882 0.000 2.625) 3.229 3.039 ( 1.545 0.000 0.569) 1.646 3.061 ( -2.491 0.000 1.353) 2.835 3.081 ( -1.417 0.000 -0.661) 1.563 3.149 ( -1.203 0.000 1.265) 1.746 3.154 ( -1.521 0.000 1.369) 2.047 3.177 ( -0.687 0.000 -0.637) 0.937 3.187 ( -0.475 0.000 -1.520) 1.592 3.250 ( 1.051 0.000 3.097) 3.270 3.266 ( 0.560 0.000 -0.019) 0.560 3.272 ( 0.230 0.000 -0.549) 0.595 3.297 ( -0.895 0.000 1.998) 2.189 3.300 ( 0.740 0.000 0.158) 0.756 3.303 ( 0.607 0.000 -0.162) 0.628 3.347 ( 0.562 0.000 -1.377) 1.487 3.381 ( 2.136 0.000 -0.363) 2.167 3.384 ( 6.362 0.000 -1.162) 6.467 3.421 ( 3.126 0.000 -3.985) 5.065 3.546 ( 2.302 0.000 3.417) 4.120 3.600 ( 2.508 0.000 -0.607) 2.580 3.620 ( 1.846 0.000 4.591) 4.948 3.725 ( 4.952 0.000 -4.304) 6.561 3.743 ( -2.934 0.000 2.044) 3.576 3.807 ( -0.381 0.000 4.259) 4.276 3.887 ( -1.071 0.000 -3.693) 3.845 3.936 ( -3.037 0.000 0.116) 3.040 3.980 ( -3.291 0.000 -8.034) 8.682 4.000 ( -5.650 0.000 -4.098) 6.980 4.320 ( 1.347 0.000 4.509) 4.706 4.339 ( -1.941 0.000 2.256) 2.976 4.364 ( -2.382 0.000 5.032) 5.567 4.467 ( -4.517 0.000 -3.314) 5.603 4.566 ( 7.501 0.000 -0.312) 7.507 4.604 ( 4.767 0.000 -2.492) 5.379 4.826 ( -3.429 0.000 3.832) 5.142 4.872 ( -7.072 0.000 0.779) 7.115 ======================= Grid point 57 (21/36) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.648 ( -10.028 0.000 9.571) 13.862 0.648 ( 10.028 0.000 9.571) 13.862 0.713 ( -9.731 0.000 5.185) 11.026 0.713 ( 9.731 0.000 5.185) 11.026 0.800 ( -8.617 0.000 -4.311) 9.635 0.800 ( 8.617 0.000 -4.311) 9.635 0.957 ( -9.649 0.000 11.507) 15.018 0.957 ( 9.649 0.000 11.507) 15.018 0.972 ( -5.184 0.000 -6.685) 8.460 0.972 ( 5.184 0.000 -6.685) 8.460 1.183 ( -7.315 0.000 6.129) 9.543 1.183 ( 7.315 0.000 6.129) 9.543 1.226 ( -1.561 0.000 2.689) 3.109 1.226 ( 1.561 0.000 2.689) 3.109 1.309 ( -0.369 0.000 -0.312) 0.483 1.309 ( 0.369 0.000 -0.312) 0.483 1.333 ( -2.438 0.000 -4.550) 5.162 1.333 ( 2.438 0.000 -4.550) 5.162 1.446 ( -3.177 0.000 -9.994) 10.487 1.446 ( 3.177 0.000 -9.994) 10.487 1.675 ( -7.091 0.000 -2.465) 7.508 1.675 ( 7.091 0.000 -2.465) 7.508 1.820 ( -1.589 0.000 -1.166) 1.971 1.820 ( 1.589 0.000 -1.166) 1.971 1.894 ( -2.408 0.000 -2.797) 3.691 1.894 ( 2.408 0.000 -2.797) 3.691 2.009 ( -4.016 0.000 0.348) 4.031 2.009 ( 4.016 0.000 0.348) 4.031 2.018 ( -2.096 0.000 -4.771) 5.211 2.018 ( 2.096 0.000 -4.771) 5.211 2.037 ( -4.015 0.000 -0.495) 4.045 2.037 ( 4.015 0.000 -0.495) 4.045 2.396 ( -2.245 0.000 5.094) 5.567 2.396 ( 2.245 0.000 5.094) 5.567 2.511 ( -1.853 0.000 4.330) 4.710 2.511 ( 1.853 0.000 4.330) 4.710 2.623 ( -1.841 0.000 -1.131) 2.160 2.623 ( 1.841 0.000 -1.131) 2.160 2.722 ( -2.380 0.000 -0.454) 2.423 2.722 ( 2.380 0.000 -0.454) 2.423 2.816 ( -0.216 0.000 -0.525) 0.568 2.816 ( 0.216 0.000 -0.525) 0.568 2.873 ( -0.632 0.000 0.027) 0.632 2.873 ( 0.632 0.000 0.027) 0.632 2.937 ( -3.200 0.000 0.464) 3.234 2.937 ( 3.200 0.000 0.464) 3.234 2.992 ( -3.043 0.000 1.299) 3.309 2.992 ( 3.043 0.000 1.299) 3.309 3.031 ( -3.104 0.000 -0.794) 3.204 3.031 ( 3.104 0.000 -0.794) 3.204 3.040 ( -1.677 0.000 0.783) 1.851 3.040 ( 1.677 0.000 0.783) 1.851 3.136 ( -0.241 0.000 1.507) 1.526 3.136 ( 0.241 0.000 1.507) 1.526 3.178 ( -0.412 0.000 -1.234) 1.301 3.178 ( 0.412 0.000 -1.234) 1.301 3.258 ( -1.904 0.000 1.011) 2.156 3.258 ( 1.904 0.000 1.011) 2.156 3.273 ( -0.142 0.000 -0.208) 0.252 3.273 ( 0.142 0.000 -0.208) 0.252 3.308 ( -0.102 0.000 0.007) 0.102 3.308 ( 0.102 0.000 0.007) 0.102 3.371 ( -1.653 0.000 -1.443) 2.194 3.371 ( 1.653 0.000 -1.443) 2.194 3.493 ( -2.851 0.000 1.337) 3.149 3.493 ( 2.851 0.000 1.337) 3.149 3.598 ( -4.458 0.000 -1.404) 4.673 3.598 ( 4.458 0.000 -1.404) 4.673 3.653 ( -2.988 0.000 6.369) 7.035 3.653 ( 2.988 0.000 6.369) 7.035 3.831 ( -4.975 0.000 -6.438) 8.136 3.831 ( 4.975 0.000 -6.438) 8.136 3.858 ( -2.726 0.000 1.729) 3.228 3.858 ( 2.726 0.000 1.729) 3.228 3.939 ( -2.129 0.000 -5.517) 5.914 3.939 ( 2.129 0.000 -5.517) 5.914 4.325 ( -0.955 0.000 4.094) 4.204 4.325 ( 0.955 0.000 4.094) 4.204 4.381 ( -4.130 0.000 -0.522) 4.162 4.381 ( 4.130 0.000 -0.522) 4.162 4.663 ( -1.119 0.000 0.926) 1.452 4.663 ( 1.119 0.000 0.926) 1.452 4.781 ( -1.166 0.000 0.268) 1.197 4.781 ( 1.166 0.000 0.268) 1.197 ======================= Grid point 60 (22/36) ======================= q-point: ( 0.00 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.456 ( 0.000 13.498 7.269) 15.331 0.483 ( 0.000 10.569 11.035) 15.280 0.620 ( 0.000 8.189 -6.859) 10.682 0.763 ( 0.000 2.634 -12.132) 12.415 0.880 ( 0.000 5.137 3.936) 6.472 0.928 ( 0.000 11.595 4.645) 12.491 0.997 ( 0.000 13.504 13.076) 18.797 1.021 ( 0.000 2.372 3.051) 3.865 1.109 ( 0.000 -2.443 -1.218) 2.730 1.117 ( 0.000 2.045 1.850) 2.758 1.145 ( 0.000 2.281 -3.377) 4.075 1.166 ( 0.000 6.201 4.261) 7.524 1.241 ( 0.000 3.369 1.429) 3.660 1.289 ( 0.000 3.183 -5.144) 6.050 1.341 ( 0.000 3.490 -1.494) 3.796 1.366 ( 0.000 10.211 -1.806) 10.370 1.437 ( 0.000 4.061 3.784) 5.551 1.447 ( 0.000 9.532 -1.859) 9.712 1.542 ( 0.000 13.580 -9.471) 16.557 1.579 ( 0.000 -2.747 -0.430) 2.781 1.710 ( 0.000 7.425 7.841) 10.798 1.758 ( 0.000 -0.569 -2.330) 2.398 1.785 ( 0.000 -0.661 -4.695) 4.742 1.808 ( 0.000 -2.120 -1.079) 2.379 1.882 ( 0.000 0.114 0.105) 0.155 1.906 ( 0.000 1.910 -3.882) 4.326 1.971 ( 0.000 -0.898 0.067) 0.900 2.054 ( 0.000 0.379 -7.935) 7.944 2.105 ( 0.000 -2.880 0.476) 2.919 2.135 ( 0.000 -2.739 -1.689) 3.218 2.257 ( 0.000 10.295 7.500) 12.737 2.314 ( 0.000 -0.165 0.633) 0.655 2.361 ( 0.000 2.092 -2.868) 3.550 2.395 ( 0.000 5.398 2.964) 6.158 2.426 ( 0.000 -5.184 2.959) 5.969 2.458 ( 0.000 1.595 -5.076) 5.321 2.537 ( 0.000 -2.924 4.213) 5.128 2.603 ( 0.000 -3.356 -1.040) 3.513 2.687 ( 0.000 -5.675 2.258) 6.108 2.714 ( 0.000 -0.156 2.953) 2.957 2.745 ( 0.000 -4.500 -2.434) 5.116 2.777 ( 0.000 -1.080 -2.920) 3.114 2.839 ( 0.000 0.355 -0.147) 0.385 2.844 ( 0.000 1.073 -0.151) 1.084 2.908 ( 0.000 -1.361 1.982) 2.404 2.913 ( 0.000 -1.853 0.628) 1.956 2.942 ( 0.000 2.788 1.402) 3.120 2.972 ( 0.000 3.400 -1.272) 3.630 3.011 ( 0.000 4.753 2.105) 5.198 3.066 ( 0.000 5.768 -1.100) 5.872 3.100 ( 0.000 -0.439 0.388) 0.586 3.125 ( 0.000 -1.508 -1.649) 2.235 3.142 ( 0.000 1.656 1.422) 2.183 3.160 ( 0.000 1.519 -0.687) 1.667 3.264 ( 0.000 2.242 3.194) 3.903 3.295 ( 0.000 4.441 0.992) 4.551 3.299 ( 0.000 3.149 -1.335) 3.420 3.334 ( 0.000 7.027 2.933) 7.615 3.344 ( 0.000 4.062 -2.752) 4.906 3.349 ( 0.000 6.329 1.407) 6.483 3.358 ( 0.000 6.530 -0.159) 6.532 3.381 ( 0.000 7.756 -0.018) 7.756 3.399 ( 0.000 7.532 -2.503) 7.937 3.422 ( 0.000 2.417 -3.185) 3.998 3.459 ( 0.000 8.664 2.662) 9.063 3.503 ( 0.000 -1.366 3.015) 3.310 3.517 ( 0.000 4.908 -1.831) 5.238 3.548 ( 0.000 -1.229 -0.556) 1.349 3.629 ( 0.000 -0.802 -1.105) 1.366 3.654 ( 0.000 2.940 -5.211) 5.983 3.777 ( 0.000 2.878 3.480) 4.516 3.851 ( 0.000 1.478 5.728) 5.916 3.902 ( 0.000 1.262 -7.064) 7.176 3.950 ( 0.000 -3.091 1.113) 3.285 4.006 ( 0.000 -1.080 -7.946) 8.019 4.012 ( 0.000 -4.249 -3.757) 5.672 4.273 ( 0.000 -3.374 6.586) 7.400 4.340 ( 0.000 -5.577 5.297) 7.692 4.379 ( 0.000 -4.044 6.791) 7.904 4.403 ( 0.000 -1.532 -5.639) 5.844 4.469 ( 0.000 -5.333 -5.833) 7.904 4.493 ( 0.000 -4.129 -3.988) 5.741 4.770 ( 0.000 -7.904 4.488) 9.090 4.825 ( 0.000 -9.738 0.518) 9.752 ======================= Grid point 61 (23/36) ======================= q-point: ( 0.25 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.511 ( 8.154 7.017 9.593) 14.414 0.575 ( 7.401 9.603 8.456) 14.781 0.686 ( 6.427 5.889 -6.721) 11.007 0.805 ( 3.159 2.793 -6.529) 7.772 0.855 ( -2.389 5.644 1.548) 6.321 0.920 ( -2.732 5.134 1.585) 6.028 0.967 ( -5.135 2.634 -0.445) 5.788 1.005 ( -3.753 6.838 4.434) 8.973 1.067 ( -0.526 3.058 3.307) 4.535 1.119 ( -0.767 3.277 3.438) 4.811 1.163 ( 5.787 10.650 4.577) 12.956 1.218 ( 1.605 2.857 1.312) 3.530 1.248 ( 0.526 2.644 0.804) 2.813 1.313 ( 1.897 3.257 -1.800) 4.177 1.327 ( 1.062 4.379 -1.945) 4.908 1.377 ( 0.746 8.571 -0.136) 8.604 1.414 ( -1.833 5.474 2.455) 6.273 1.466 ( 1.813 10.370 -1.238) 10.600 1.532 ( -1.670 4.604 -7.239) 8.740 1.581 ( 0.078 6.244 -6.566) 9.061 1.677 ( -1.431 6.856 5.427) 8.860 1.764 ( -1.386 -1.980 -2.078) 3.188 1.800 ( 1.875 2.120 -1.684) 3.294 1.811 ( 0.555 -2.450 -2.167) 3.318 1.882 ( -0.759 -0.262 0.733) 1.087 1.898 ( -1.716 0.903 -1.443) 2.418 1.953 ( -1.617 -0.587 -0.479) 1.785 2.001 ( -7.027 -0.118 -3.906) 8.041 2.044 ( -1.765 1.936 -0.589) 2.685 2.095 ( -3.120 -0.028 -4.294) 5.308 2.142 ( -4.412 4.332 2.607) 6.710 2.232 ( -7.112 5.646 -5.911) 10.835 2.382 ( -0.047 -0.658 4.066) 4.119 2.412 ( -0.185 -1.629 1.425) 2.172 2.479 ( 5.343 0.739 2.610) 5.992 2.507 ( 3.129 -1.548 0.663) 3.553 2.529 ( -2.120 -3.182 3.674) 5.302 2.601 ( -1.664 0.016 -2.213) 2.769 2.664 ( -0.490 -3.386 2.324) 4.136 2.710 ( -0.844 -2.861 0.112) 2.985 2.763 ( 2.327 -4.025 0.353) 4.663 2.804 ( 2.771 -3.591 -2.229) 5.054 2.856 ( -0.384 2.424 2.583) 3.563 2.880 ( 3.334 1.850 0.240) 3.820 2.900 ( 2.739 -2.299 0.944) 3.699 2.937 ( -0.756 1.454 -0.905) 1.872 2.953 ( 1.671 -0.083 0.451) 1.732 2.983 ( 0.716 2.916 -1.022) 3.171 3.006 ( 0.723 3.471 1.135) 3.723 3.046 ( -0.748 3.730 -1.498) 4.088 3.095 ( -2.410 1.602 1.898) 3.461 3.122 ( -2.331 2.154 -0.641) 3.238 3.171 ( 3.504 0.171 0.198) 3.514 3.194 ( 2.848 0.732 -1.833) 3.465 3.266 ( -0.427 1.652 2.178) 2.767 3.279 ( -1.049 5.746 0.780) 5.893 3.295 ( -1.176 3.642 0.992) 3.954 3.312 ( 0.068 6.045 -1.348) 6.194 3.344 ( 0.093 3.893 0.464) 3.922 3.366 ( -0.212 5.914 0.251) 5.924 3.382 ( 1.224 5.583 -0.467) 5.735 3.391 ( 0.610 6.248 -0.377) 6.289 3.422 ( -0.748 5.898 1.023) 6.032 3.437 ( 1.191 4.275 -0.888) 4.526 3.456 ( 1.378 8.944 -0.695) 9.076 3.483 ( 3.133 5.926 -2.761) 7.250 3.542 ( 2.647 0.136 2.504) 3.646 3.588 ( 3.009 -1.029 -0.625) 3.241 3.623 ( 1.146 0.198 3.851) 4.022 3.717 ( 3.621 -1.219 -4.405) 5.832 3.764 ( -3.645 1.832 3.550) 5.408 3.821 ( -0.960 1.656 4.324) 4.729 3.896 ( -0.066 1.178 -4.493) 4.646 3.924 ( -3.344 -1.702 -0.777) 3.832 3.957 ( -3.413 -1.955 -6.333) 7.455 3.986 ( -2.488 -0.226 -5.633) 6.162 4.286 ( 1.717 -3.604 3.437) 5.267 4.302 ( -2.318 -3.938 3.006) 5.469 4.327 ( -2.710 -2.922 4.646) 6.121 4.425 ( -3.934 -4.009 -4.306) 7.077 4.502 ( 6.021 -5.583 -0.064) 8.211 4.544 ( 4.042 -5.534 -2.500) 7.295 4.738 ( -3.098 -7.621 2.820) 8.697 4.761 ( -5.159 -8.440 1.491) 10.003 ======================= Grid point 62 (24/36) ======================= q-point: (-0.50 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.691 ( -2.784 3.485 7.150) 8.427 0.691 ( 2.784 3.485 7.150) 8.427 0.756 ( -0.814 4.321 7.326) 8.544 0.756 ( 0.814 4.321 7.326) 8.544 0.840 ( -5.970 4.754 -4.556) 8.888 0.840 ( 5.970 4.754 -4.556) 8.888 0.941 ( -4.978 2.841 -8.521) 10.269 0.941 ( 4.978 2.841 -8.521) 10.269 1.073 ( -3.005 4.915 5.922) 8.262 1.073 ( 3.005 4.915 5.922) 8.262 1.229 ( -0.598 2.251 0.270) 2.345 1.229 ( 0.598 2.251 0.270) 2.345 1.313 ( -4.223 8.491 5.102) 10.768 1.313 ( 4.223 8.491 5.102) 10.768 1.376 ( -2.670 4.810 -0.826) 5.563 1.376 ( 2.670 4.810 -0.826) 5.563 1.422 ( -5.792 8.423 0.700) 10.246 1.422 ( 5.792 8.423 0.700) 10.246 1.543 ( -3.393 8.451 -4.740) 10.266 1.543 ( 3.393 8.451 -4.740) 10.266 1.729 ( -4.197 4.182 -3.170) 6.720 1.729 ( 4.197 4.182 -3.170) 6.720 1.793 ( -0.946 -2.411 -0.340) 2.612 1.793 ( 0.946 -2.411 -0.340) 2.612 1.880 ( -0.957 0.968 -1.249) 1.847 1.880 ( 0.957 0.968 -1.249) 1.847 1.922 ( -1.514 -1.166 -1.206) 2.260 1.922 ( 1.514 -1.166 -1.206) 2.260 2.055 ( -1.678 2.331 -0.724) 2.962 2.055 ( 1.678 2.331 -0.724) 2.962 2.125 ( -3.475 4.091 -3.978) 6.681 2.125 ( 3.475 4.091 -3.978) 6.681 2.403 ( -1.703 -0.146 1.986) 2.621 2.403 ( 1.703 -0.146 1.986) 2.621 2.494 ( -0.390 -3.450 2.455) 4.252 2.494 ( 0.390 -3.450 2.455) 4.252 2.571 ( -2.112 -0.671 0.773) 2.347 2.571 ( 2.112 -0.671 0.773) 2.347 2.683 ( -1.828 -1.402 0.356) 2.331 2.683 ( 1.828 -1.402 0.356) 2.331 2.806 ( -2.051 -4.222 2.624) 5.378 2.806 ( 2.051 -4.222 2.624) 5.378 2.887 ( -3.245 2.143 -2.027) 4.385 2.887 ( 3.245 2.143 -2.027) 4.385 2.946 ( -1.703 -1.044 0.899) 2.190 2.946 ( 1.703 -1.044 0.899) 2.190 2.971 ( -2.226 0.761 -0.753) 2.470 2.971 ( 2.226 0.761 -0.753) 2.470 3.037 ( -2.022 3.065 1.138) 3.844 3.037 ( 2.022 3.065 1.138) 3.844 3.070 ( -2.131 2.175 -0.618) 3.107 3.070 ( 2.131 2.175 -0.618) 3.107 3.227 ( -0.707 2.584 -0.088) 2.681 3.227 ( 0.707 2.584 -0.088) 2.681 3.245 ( -0.596 0.975 -0.057) 1.144 3.245 ( 0.596 0.975 -0.057) 1.144 3.300 ( -0.861 8.873 0.258) 8.919 3.300 ( 0.861 8.873 0.258) 8.919 3.357 ( -0.600 2.112 -1.032) 2.426 3.357 ( 0.600 2.112 -1.032) 2.426 3.395 ( -0.615 6.946 0.507) 6.991 3.395 ( 0.615 6.946 0.507) 6.991 3.411 ( -1.165 7.383 -0.499) 7.491 3.411 ( 1.165 7.383 -0.499) 7.491 3.538 ( -3.388 3.667 2.331) 5.509 3.538 ( 3.388 3.667 2.331) 5.509 3.599 ( -4.322 0.316 -2.138) 4.832 3.599 ( 4.322 0.316 -2.138) 4.832 3.654 ( -4.158 0.248 5.870) 7.198 3.654 ( 4.158 0.248 5.870) 7.198 3.811 ( -5.368 -2.583 -4.535) 7.487 3.811 ( 5.368 -2.583 -4.535) 7.487 3.863 ( -4.080 1.263 1.112) 4.414 3.863 ( 4.080 1.263 1.112) 4.414 3.948 ( -2.542 1.327 -5.804) 6.474 3.948 ( 2.542 1.327 -5.804) 6.474 4.287 ( -0.829 -3.796 3.686) 5.356 4.287 ( 0.829 -3.796 3.686) 5.356 4.344 ( -4.138 -3.163 -1.139) 5.332 4.344 ( 4.138 -3.163 -1.139) 5.332 4.588 ( -1.640 -6.668 1.163) 6.964 4.588 ( 1.640 -6.668 1.163) 6.964 4.693 ( -0.734 -7.542 0.164) 7.579 4.693 ( 0.734 -7.542 0.164) 7.579 ======================= Grid point 65 (25/36) ======================= q-point: ( 0.00 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.735 ( 0.000 13.143 1.804) 13.267 0.756 ( 0.000 14.989 -0.361) 14.994 0.794 ( 0.000 8.104 -3.259) 8.735 0.846 ( 0.000 6.346 -7.712) 9.988 1.011 ( 0.000 7.844 2.061) 8.111 1.035 ( 0.000 4.295 1.058) 4.423 1.105 ( 0.000 4.784 0.134) 4.786 1.112 ( 0.000 3.053 -0.192) 3.059 1.172 ( 0.000 3.545 -1.979) 4.060 1.177 ( 0.000 5.107 -2.998) 5.921 1.290 ( 0.000 5.718 5.175) 7.712 1.338 ( 0.000 6.482 4.655) 7.980 1.373 ( 0.000 5.097 -1.712) 5.377 1.410 ( 0.000 5.402 -1.867) 5.716 1.487 ( 0.000 1.785 4.066) 4.441 1.494 ( 0.000 16.714 10.775) 19.886 1.496 ( 0.000 2.012 0.818) 2.172 1.595 ( 0.000 2.547 4.486) 5.158 1.638 ( 0.000 -2.719 -3.099) 4.123 1.682 ( 0.000 13.854 -3.730) 14.347 1.774 ( 0.000 0.761 -0.295) 0.817 1.774 ( 0.000 -0.360 -1.975) 2.008 1.833 ( 0.000 0.888 3.335) 3.451 1.901 ( 0.000 3.851 -2.732) 4.722 1.950 ( 0.000 6.068 2.901) 6.726 1.967 ( 0.000 10.953 1.123) 11.011 2.030 ( 0.000 3.597 -1.909) 4.072 2.085 ( 0.000 3.623 -4.733) 5.961 2.107 ( 0.000 2.996 -6.590) 7.239 2.119 ( 0.000 5.746 -3.780) 6.878 2.249 ( 0.000 -2.587 -1.767) 3.133 2.256 ( 0.000 -6.768 -1.403) 6.912 2.402 ( 0.000 -2.681 4.173) 4.960 2.441 ( 0.000 -6.079 1.350) 6.227 2.446 ( 0.000 2.767 0.687) 2.851 2.483 ( 0.000 -3.673 1.730) 4.060 2.494 ( 0.000 5.496 -0.895) 5.568 2.559 ( 0.000 1.052 -3.435) 3.592 2.675 ( 0.000 2.279 1.030) 2.501 2.702 ( 0.000 7.910 -1.262) 8.010 2.719 ( 0.000 0.358 2.075) 2.106 2.755 ( 0.000 -1.119 -1.505) 1.875 2.815 ( 0.000 -2.492 0.901) 2.650 2.831 ( 0.000 -2.662 -0.709) 2.755 2.909 ( 0.000 1.517 2.399) 2.838 2.949 ( 0.000 2.935 -0.457) 2.971 2.997 ( 0.000 1.217 1.760) 2.140 3.036 ( 0.000 3.014 0.073) 3.015 3.063 ( 0.000 0.607 -0.362) 0.706 3.098 ( 0.000 -0.546 -1.408) 1.510 3.137 ( 0.000 2.800 1.423) 3.141 3.160 ( 0.000 0.807 1.378) 1.597 3.168 ( 0.000 2.436 0.666) 2.525 3.189 ( 0.000 2.501 -1.790) 3.075 3.274 ( 0.000 0.175 3.369) 3.373 3.327 ( 0.000 0.699 -2.666) 2.756 3.333 ( 0.000 1.115 1.565) 1.922 3.388 ( 0.000 1.088 -2.334) 2.576 3.445 ( 0.000 -2.081 3.280) 3.884 3.452 ( 0.000 0.841 0.945) 1.265 3.483 ( 0.000 4.697 0.443) 4.717 3.501 ( 0.000 2.768 -0.451) 2.804 3.517 ( 0.000 7.294 -0.733) 7.331 3.519 ( 0.000 1.102 -0.641) 1.275 3.536 ( 0.000 4.313 0.388) 4.330 3.552 ( 0.000 2.761 -0.705) 2.850 3.574 ( 0.000 3.114 0.293) 3.127 3.592 ( 0.000 -1.794 -1.185) 2.151 3.635 ( 0.000 7.131 3.550) 7.966 3.698 ( 0.000 3.186 -1.683) 3.603 3.809 ( 0.000 -1.713 4.512) 4.826 3.841 ( 0.000 -6.413 0.175) 6.416 3.892 ( 0.000 1.569 -0.765) 1.746 3.961 ( 0.000 3.115 -5.505) 6.325 3.975 ( 0.000 3.930 -2.996) 4.942 3.997 ( 0.000 0.057 -5.201) 5.201 4.178 ( 0.000 -5.288 3.385) 6.278 4.188 ( 0.000 -8.670 2.391) 8.994 4.290 ( 0.000 -3.900 5.600) 6.824 4.333 ( 0.000 -5.179 -1.613) 5.425 4.356 ( 0.000 -4.825 -3.462) 5.938 4.379 ( 0.000 -6.607 -2.651) 7.119 4.600 ( 0.000 -7.922 4.224) 8.977 4.666 ( 0.000 -6.024 -1.886) 6.312 ======================= Grid point 66 (26/36) ======================= q-point: ( 0.25 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.702 ( 0.642 10.919 2.920) 11.321 0.802 ( 1.489 7.809 -3.898) 8.854 0.841 ( 4.728 11.538 -0.938) 12.504 0.887 ( 3.716 6.795 -4.086) 8.756 0.993 ( -2.568 6.258 1.380) 6.904 1.008 ( -3.128 6.521 1.889) 7.475 1.068 ( -3.195 6.484 -1.930) 7.481 1.100 ( -1.979 3.700 -2.861) 5.078 1.146 ( -0.636 5.545 1.144) 5.697 1.212 ( 1.865 4.848 -1.868) 5.520 1.279 ( -0.574 4.542 4.009) 6.085 1.315 ( -1.483 4.010 2.440) 4.922 1.386 ( 0.343 3.965 -0.743) 4.049 1.408 ( 0.540 5.241 -2.893) 6.011 1.474 ( -0.769 0.329 2.043) 2.208 1.503 ( -0.684 2.398 -0.081) 2.495 1.535 ( 3.991 15.407 8.755) 18.165 1.587 ( 0.330 4.300 4.632) 6.328 1.636 ( 0.171 -2.332 0.132) 2.342 1.693 ( 0.088 6.415 -1.833) 6.672 1.756 ( -0.436 3.232 0.967) 3.402 1.801 ( 1.314 2.205 -2.443) 3.543 1.816 ( -1.836 1.375 3.835) 4.468 1.883 ( -2.978 0.015 -1.207) 3.214 1.933 ( -1.315 7.900 1.425) 8.135 1.976 ( 1.386 8.072 3.584) 8.940 2.012 ( -0.045 10.125 -4.792) 11.201 2.090 ( -0.311 6.250 -4.374) 7.635 2.111 ( -0.731 5.159 -4.256) 6.727 2.125 ( 2.804 4.548 -5.502) 7.669 2.223 ( -2.961 2.192 -0.098) 3.686 2.259 ( -0.080 -5.231 -2.780) 5.925 2.324 ( -4.390 -0.707 2.090) 4.914 2.404 ( -4.431 -4.662 -3.399) 7.275 2.418 ( -1.611 3.690 3.124) 5.096 2.503 ( -1.941 2.689 -3.963) 5.167 2.558 ( 5.091 -2.678 2.504) 6.273 2.589 ( 4.215 -0.786 0.612) 4.331 2.668 ( -0.039 -0.374 0.798) 0.882 2.676 ( -1.123 2.108 -0.364) 2.416 2.711 ( -0.629 2.794 2.409) 3.743 2.748 ( -0.368 -0.857 -1.352) 1.642 2.837 ( 0.872 -3.167 1.691) 3.694 2.846 ( -0.207 -4.061 0.523) 4.100 2.917 ( 2.079 2.069 1.724) 3.402 2.961 ( 1.394 1.869 -1.393) 2.716 3.003 ( 0.310 1.991 2.056) 2.879 3.046 ( 0.389 2.534 -1.186) 2.825 3.073 ( 0.983 2.533 2.088) 3.427 3.112 ( -1.723 2.079 -0.350) 2.723 3.121 ( -1.536 1.429 0.932) 2.296 3.154 ( -0.505 0.788 -1.358) 1.649 3.184 ( 2.788 1.100 0.497) 3.038 3.216 ( 3.488 1.577 -1.572) 4.138 3.282 ( -0.333 0.496 3.383) 3.435 3.325 ( 0.367 0.348 -1.572) 1.651 3.328 ( -0.135 0.622 0.032) 0.637 3.356 ( -2.154 1.259 -1.427) 2.874 3.452 ( -0.295 3.272 1.070) 3.455 3.466 ( 0.877 0.296 3.570) 3.688 3.477 ( -0.783 1.014 0.273) 1.310 3.490 ( -0.798 2.332 -0.927) 2.634 3.537 ( 2.746 3.512 -0.164) 4.461 3.541 ( 1.722 4.022 -0.647) 4.423 3.560 ( 2.642 0.946 0.632) 2.877 3.567 ( 1.987 3.329 -0.778) 3.954 3.603 ( 2.022 3.528 0.465) 4.093 3.617 ( 1.345 1.589 -0.546) 2.153 3.635 ( 0.168 5.115 2.049) 5.513 3.690 ( -0.457 1.258 -2.049) 2.447 3.766 ( -3.454 -1.442 2.740) 4.639 3.811 ( -3.453 -5.322 -1.153) 6.448 3.918 ( 1.578 4.320 -0.028) 4.599 3.951 ( -0.228 3.770 -1.342) 4.008 3.969 ( -0.754 3.021 -2.540) 4.018 3.999 ( 0.235 0.877 -5.599) 5.672 4.166 ( -0.542 -7.808 2.338) 8.169 4.193 ( -0.392 -6.027 0.510) 6.061 4.269 ( -1.170 -3.076 3.423) 4.748 4.316 ( -2.267 -5.875 -2.145) 6.653 4.385 ( 3.246 -4.903 0.231) 5.885 4.409 ( 2.794 -7.018 -1.304) 7.666 4.570 ( -2.769 -7.970 2.832) 8.900 4.614 ( -4.943 -5.452 -1.072) 7.437 ======================= Grid point 67 (27/36) ======================= q-point: (-0.50 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.770 ( -5.247 5.231 1.838) 7.633 0.770 ( 5.247 5.231 1.838) 7.633 0.916 ( -2.359 9.627 2.733) 10.282 0.916 ( 2.359 9.627 2.733) 10.282 0.984 ( -3.827 8.194 -2.627) 9.417 0.984 ( 3.827 8.194 -2.627) 9.417 1.019 ( -4.018 5.366 -7.098) 9.763 1.019 ( 4.018 5.366 -7.098) 9.763 1.189 ( -3.177 6.581 4.601) 8.635 1.189 ( 3.177 6.581 4.601) 8.635 1.290 ( -1.133 3.629 0.384) 3.822 1.290 ( 1.133 3.629 0.384) 3.822 1.414 ( -1.756 2.036 -2.646) 3.773 1.414 ( 1.756 2.036 -2.646) 3.773 1.467 ( -1.477 2.800 0.502) 3.205 1.467 ( 1.477 2.800 0.502) 3.205 1.593 ( -1.167 7.201 4.342) 8.489 1.593 ( 1.167 7.201 4.342) 8.489 1.663 ( -2.479 -1.748 1.921) 3.590 1.663 ( 2.479 -1.748 1.921) 3.590 1.774 ( -2.213 5.128 3.234) 6.454 1.774 ( 2.213 5.128 3.234) 6.454 1.825 ( -2.041 1.923 -0.886) 2.941 1.825 ( 2.041 1.923 -0.886) 2.941 1.952 ( -2.314 9.533 -0.063) 9.810 1.952 ( 2.314 9.533 -0.063) 9.810 2.058 ( -3.388 10.500 -4.097) 11.769 2.058 ( 3.388 10.500 -4.097) 11.769 2.136 ( -4.037 4.292 0.609) 5.924 2.136 ( 4.037 4.292 0.609) 5.924 2.205 ( -4.062 5.384 -4.333) 8.016 2.205 ( 4.062 5.384 -4.333) 8.016 2.333 ( -3.361 -5.855 -1.827) 6.994 2.333 ( 3.361 -5.855 -1.827) 6.994 2.427 ( -3.118 0.607 -1.700) 3.603 2.427 ( 3.118 0.607 -1.700) 3.603 2.628 ( -0.874 3.611 1.621) 4.054 2.628 ( 0.874 3.611 1.621) 4.054 2.682 ( -1.708 -3.886 2.027) 4.704 2.682 ( 1.708 -3.886 2.027) 4.704 2.718 ( -2.913 0.353 0.369) 2.957 2.718 ( 2.913 0.353 0.369) 2.957 2.838 ( -0.871 -4.744 0.460) 4.845 2.838 ( 0.871 -4.744 0.460) 4.845 2.964 ( -1.734 1.782 0.373) 2.514 2.964 ( 1.734 1.782 0.373) 2.514 3.024 ( -2.205 1.977 0.084) 2.963 3.024 ( 2.205 1.977 0.084) 2.963 3.095 ( -1.374 2.318 1.396) 3.034 3.095 ( 1.374 2.318 1.396) 3.034 3.113 ( -2.349 1.914 -0.470) 3.066 3.113 ( 2.349 1.914 -0.470) 3.066 3.244 ( -3.183 0.688 2.073) 3.861 3.244 ( 3.183 0.688 2.073) 3.861 3.287 ( -3.260 2.164 -1.960) 4.376 3.287 ( 3.260 2.164 -1.960) 4.376 3.346 ( -0.930 -0.932 -1.099) 1.715 3.346 ( 0.930 -0.932 -1.099) 1.715 3.451 ( -0.918 3.858 -1.297) 4.173 3.451 ( 0.918 3.858 -1.297) 4.173 3.486 ( -0.543 0.865 4.349) 4.467 3.486 ( 0.543 0.865 4.349) 4.467 3.568 ( -0.939 2.734 0.345) 2.912 3.568 ( 0.939 2.734 0.345) 2.912 3.594 ( -1.627 2.892 -1.963) 3.855 3.594 ( 1.627 2.892 -1.963) 3.855 3.615 ( -0.690 1.628 0.436) 1.821 3.615 ( 0.690 1.628 0.436) 1.821 3.675 ( -3.090 2.066 1.309) 3.941 3.675 ( 3.090 2.066 1.309) 3.941 3.740 ( -3.097 -2.730 -2.109) 4.636 3.740 ( 3.097 -2.730 -2.109) 4.636 3.933 ( -1.496 5.307 1.345) 5.675 3.933 ( 1.496 5.307 1.345) 5.675 3.990 ( -1.702 2.061 -3.941) 4.762 3.990 ( 1.702 2.061 -3.941) 4.762 4.171 ( -1.276 -7.085 1.088) 7.281 4.171 ( 1.276 -7.085 1.088) 7.281 4.273 ( -1.784 -3.963 -0.659) 4.396 4.273 ( 1.784 -3.963 -0.659) 4.396 4.444 ( -1.028 -6.212 1.580) 6.492 4.444 ( 1.028 -6.212 1.580) 6.492 4.535 ( -1.202 -6.793 -0.214) 6.902 4.535 ( 1.202 -6.793 -0.214) 6.902 ======================= Grid point 70 (28/36) ======================= q-point: ( 0.00 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.939 ( 0.000 6.926 0.523) 6.946 0.968 ( 0.000 9.760 -0.523) 9.774 1.001 ( 0.000 7.932 -2.667) 8.369 1.046 ( 0.000 11.880 -4.650) 12.757 1.117 ( 0.000 4.099 5.290) 6.692 1.184 ( 0.000 7.318 0.417) 7.330 1.199 ( 0.000 6.517 0.583) 6.543 1.227 ( 0.000 7.811 -1.699) 7.994 1.258 ( 0.000 3.864 -0.095) 3.865 1.291 ( 0.000 5.594 -3.031) 6.362 1.390 ( 0.000 4.190 4.342) 6.034 1.444 ( 0.000 2.185 2.170) 3.080 1.476 ( 0.000 4.026 4.338) 5.918 1.489 ( 0.000 5.862 -3.562) 6.859 1.526 ( 0.000 4.399 -2.959) 5.302 1.561 ( 0.000 1.025 -1.298) 1.654 1.609 ( 0.000 1.907 2.300) 2.987 1.622 ( 0.000 5.834 2.402) 6.309 1.731 ( 0.000 -0.840 -0.044) 0.841 1.749 ( 0.000 -0.589 2.397) 2.469 1.790 ( 0.000 2.797 -0.664) 2.875 1.796 ( 0.000 -2.947 -2.597) 3.928 1.816 ( 0.000 -0.449 4.430) 4.452 1.896 ( 0.000 -0.682 -0.908) 1.136 1.971 ( 0.000 -7.953 -1.452) 8.085 1.993 ( 0.000 -6.292 -4.257) 7.597 2.113 ( 0.000 6.950 7.074) 9.917 2.174 ( 0.000 -3.164 -0.538) 3.209 2.227 ( 0.000 -7.613 -0.111) 7.614 2.249 ( 0.000 0.416 2.352) 2.389 2.249 ( 0.000 5.922 0.962) 5.999 2.346 ( 0.000 8.568 -6.237) 10.598 2.377 ( 0.000 9.954 0.639) 9.974 2.386 ( 0.000 12.475 -0.556) 12.487 2.451 ( 0.000 3.969 -2.085) 4.484 2.453 ( 0.000 5.328 -4.036) 6.684 2.621 ( 0.000 3.928 -0.759) 4.000 2.629 ( 0.000 2.228 -1.779) 2.851 2.720 ( 0.000 -2.781 0.238) 2.792 2.722 ( 0.000 -1.068 0.032) 1.069 2.748 ( 0.000 -4.627 -0.311) 4.637 2.754 ( 0.000 -2.923 -0.807) 3.032 2.784 ( 0.000 3.836 3.703) 5.331 2.817 ( 0.000 1.692 -0.408) 1.741 2.920 ( 0.000 -0.463 2.816) 2.854 2.978 ( 0.000 -0.869 -1.564) 1.789 3.011 ( 0.000 1.746 1.888) 2.571 3.068 ( 0.000 0.345 -2.858) 2.879 3.091 ( 0.000 2.810 -0.828) 2.930 3.094 ( 0.000 0.687 -0.546) 0.877 3.178 ( 0.000 3.345 1.437) 3.641 3.189 ( 0.000 1.042 -0.271) 1.076 3.210 ( 0.000 2.891 4.177) 5.080 3.253 ( 0.000 2.240 1.128) 2.508 3.293 ( 0.000 1.573 2.034) 2.571 3.347 ( 0.000 1.167 -3.093) 3.306 3.352 ( 0.000 0.747 2.059) 2.191 3.390 ( 0.000 -1.964 2.464) 3.151 3.410 ( 0.000 0.387 -2.847) 2.873 3.427 ( 0.000 -0.335 -0.725) 0.799 3.499 ( 0.000 -2.231 1.451) 2.662 3.517 ( 0.000 -2.444 1.387) 2.811 3.518 ( 0.000 -1.278 2.002) 2.375 3.534 ( 0.000 -2.072 -0.933) 2.273 3.553 ( 0.000 0.468 -0.878) 0.995 3.569 ( 0.000 -0.074 -2.434) 2.435 3.615 ( 0.000 0.577 1.021) 1.172 3.644 ( 0.000 3.395 -1.564) 3.738 3.725 ( 0.000 -2.729 0.422) 2.762 3.742 ( 0.000 0.062 -1.371) 1.373 3.750 ( 0.000 1.357 2.655) 2.982 3.817 ( 0.000 2.973 -2.485) 3.875 3.918 ( 0.000 0.227 0.335) 0.405 3.937 ( 0.000 -4.494 -0.679) 4.545 3.993 ( 0.000 -2.126 2.212) 3.069 4.025 ( 0.000 -6.455 0.840) 6.509 4.076 ( 0.000 2.713 -2.529) 3.709 4.120 ( 0.000 -0.798 -5.137) 5.199 4.210 ( 0.000 -6.223 1.238) 6.345 4.239 ( 0.000 -1.455 -1.206) 1.890 4.276 ( 0.000 -2.215 2.055) 3.022 4.301 ( 0.000 -0.255 -0.763) 0.804 4.470 ( 0.000 -4.892 5.606) 7.441 4.560 ( 0.000 -4.864 -3.001) 5.715 ======================= Grid point 71 (29/36) ======================= q-point: ( 0.25 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.902 ( -1.551 7.900 -0.101) 8.051 0.942 ( -2.644 8.330 -3.445) 9.394 1.043 ( 3.806 7.700 0.857) 8.632 1.069 ( -0.948 4.063 1.255) 4.357 1.097 ( 1.016 10.102 -0.749) 10.181 1.160 ( -3.832 4.231 -3.539) 6.716 1.202 ( -0.162 8.224 0.412) 8.236 1.216 ( 0.887 7.387 -0.727) 7.475 1.275 ( -0.696 6.272 1.826) 6.569 1.308 ( 3.552 5.947 -1.118) 7.017 1.375 ( -1.418 4.288 2.565) 5.194 1.439 ( -3.125 7.538 0.117) 8.161 1.450 ( -2.219 3.200 2.321) 4.533 1.463 ( 0.635 -0.172 0.768) 1.011 1.524 ( -0.794 4.181 -2.672) 5.024 1.554 ( -0.956 2.740 -1.646) 3.336 1.590 ( -0.371 0.090 4.409) 4.426 1.640 ( 1.148 3.718 2.422) 4.583 1.694 ( -4.303 -0.045 3.555) 5.582 1.730 ( -0.776 1.490 0.899) 1.905 1.796 ( 0.802 -1.594 0.694) 1.915 1.827 ( 1.940 0.964 0.644) 2.260 1.842 ( 1.483 2.127 -2.085) 3.327 1.878 ( -0.635 -0.136 -1.173) 1.341 1.977 ( 0.673 -8.160 -3.130) 8.766 1.992 ( 1.228 -5.224 -3.630) 6.479 2.147 ( -0.366 -3.126 3.994) 5.086 2.152 ( -1.822 -2.591 1.341) 3.439 2.215 ( 2.976 7.233 0.544) 7.840 2.281 ( 1.064 0.554 -1.198) 1.696 2.292 ( 1.358 5.979 -0.996) 6.211 2.311 ( -1.169 11.963 -2.393) 12.256 2.397 ( 2.700 10.883 0.843) 11.245 2.438 ( 3.409 1.786 1.297) 4.061 2.458 ( 1.731 10.096 -4.706) 11.273 2.491 ( 3.270 -1.976 -1.614) 4.148 2.573 ( -2.943 4.602 1.993) 5.815 2.647 ( -3.228 4.061 -2.229) 5.646 2.676 ( -3.584 -0.110 -1.083) 3.745 2.684 ( -0.077 -1.339 -1.083) 1.724 2.743 ( -2.079 -3.096 2.709) 4.610 2.768 ( 1.299 -1.218 -0.343) 1.813 2.771 ( -0.242 1.352 1.864) 2.315 2.810 ( -1.166 2.309 -0.640) 2.665 2.937 ( 2.215 -0.069 1.916) 2.930 2.981 ( 0.629 0.163 -2.210) 2.304 3.022 ( 0.317 0.150 2.012) 2.042 3.066 ( -0.638 -0.638 -1.600) 1.837 3.101 ( 1.166 0.916 0.968) 1.771 3.132 ( 1.290 -0.670 -1.795) 2.309 3.147 ( -2.455 1.385 1.228) 3.075 3.162 ( -0.972 0.674 -0.505) 1.286 3.227 ( 2.063 3.376 2.709) 4.795 3.250 ( 0.131 1.320 0.940) 1.626 3.292 ( -0.539 0.483 2.286) 2.398 3.336 ( -0.219 1.075 -1.487) 1.847 3.353 ( -0.797 1.697 0.996) 2.123 3.386 ( -2.306 1.617 -1.647) 3.263 3.417 ( 2.087 -2.233 2.302) 3.827 3.441 ( 1.576 -1.668 -0.147) 2.300 3.487 ( -1.037 -0.316 0.205) 1.103 3.507 ( -1.725 -0.877 -0.997) 2.177 3.520 ( 1.048 -2.891 1.462) 3.405 3.549 ( 2.509 -1.410 1.781) 3.385 3.549 ( -0.041 -1.187 -0.849) 1.460 3.602 ( 2.308 -0.281 -1.308) 2.668 3.624 ( 0.349 -0.439 0.024) 0.561 3.657 ( 0.443 2.148 -2.291) 3.171 3.708 ( -1.411 -1.141 0.709) 1.948 3.725 ( -0.838 1.279 -0.092) 1.532 3.757 ( 0.153 0.631 0.491) 0.815 3.792 ( -1.799 2.298 -1.893) 3.478 3.945 ( 2.238 -1.052 0.547) 2.533 3.973 ( 2.837 -3.336 -1.680) 4.691 4.001 ( 0.324 -2.071 1.862) 2.804 4.019 ( 0.038 -3.923 1.299) 4.133 4.066 ( -0.884 3.484 -1.508) 3.897 4.103 ( -1.723 -2.251 -4.236) 5.097 4.189 ( -1.420 -5.104 0.486) 5.320 4.214 ( -2.095 -2.780 -1.800) 3.919 4.303 ( 2.429 -2.553 2.975) 4.612 4.342 ( 3.623 0.105 -0.630) 3.679 4.441 ( -2.713 -4.714 4.979) 7.374 4.526 ( -3.523 -3.802 -2.936) 5.958 ======================= Grid point 72 (30/36) ======================= q-point: (-0.50 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.902 ( -1.440 7.278 -0.861) 7.469 0.902 ( 1.440 7.278 -0.861) 7.469 1.072 ( -2.023 4.413 -1.950) 5.232 1.072 ( 2.023 4.413 -1.950) 5.232 1.110 ( -0.601 7.414 -0.173) 7.441 1.110 ( 0.601 7.414 -0.173) 7.441 1.210 ( -0.983 10.089 -0.256) 10.140 1.210 ( 0.983 10.089 -0.256) 10.140 1.305 ( -3.470 4.066 1.579) 5.574 1.305 ( 3.470 4.066 1.579) 5.574 1.391 ( -2.548 6.840 0.276) 7.305 1.391 ( 2.548 6.840 0.276) 7.305 1.438 ( -1.811 1.236 -0.171) 2.199 1.438 ( 1.811 1.236 -0.171) 2.199 1.530 ( -1.459 3.801 -0.311) 4.083 1.530 ( 1.459 3.801 -0.311) 4.083 1.614 ( -2.689 -1.244 5.848) 6.556 1.614 ( 2.689 -1.244 5.848) 6.556 1.692 ( -2.663 3.238 0.497) 4.222 1.692 ( 2.663 3.238 0.497) 4.222 1.818 ( -1.565 0.338 0.075) 1.603 1.818 ( 1.565 0.338 0.075) 1.603 1.871 ( -1.056 1.324 -1.452) 2.231 1.871 ( 1.056 1.324 -1.452) 2.231 2.006 ( -1.577 -4.915 -3.242) 6.095 2.006 ( 1.577 -4.915 -3.242) 6.095 2.127 ( -2.127 -7.482 -0.833) 7.823 2.127 ( 2.127 -7.482 -0.833) 7.823 2.275 ( -2.168 10.178 0.718) 10.431 2.275 ( 2.168 10.178 0.718) 10.431 2.299 ( -1.258 10.514 -0.606) 10.606 2.299 ( 1.258 10.514 -0.606) 10.606 2.470 ( -3.648 7.156 1.412) 8.156 2.470 ( 3.648 7.156 1.412) 8.156 2.499 ( -3.296 -0.207 -0.889) 3.420 2.499 ( 3.296 -0.207 -0.889) 3.420 2.557 ( -3.934 5.553 -2.883) 7.390 2.557 ( 3.934 5.553 -2.883) 7.390 2.664 ( -4.355 -4.378 3.915) 7.312 2.664 ( 4.355 -4.378 3.915) 7.312 2.752 ( -4.208 2.691 -2.195) 5.456 2.752 ( 4.208 2.691 -2.195) 5.456 2.784 ( -0.219 0.384 -0.204) 0.487 2.784 ( 0.219 0.384 -0.204) 0.487 2.983 ( -1.682 0.350 0.730) 1.867 2.983 ( 1.682 0.350 0.730) 1.867 3.035 ( -1.984 -0.656 -0.423) 2.133 3.035 ( 1.984 -0.656 -0.423) 2.133 3.114 ( -0.624 -0.687 0.837) 1.250 3.114 ( 0.624 -0.687 0.837) 1.250 3.144 ( -1.556 0.643 0.398) 1.730 3.144 ( 1.556 0.643 0.398) 1.730 3.263 ( -1.690 0.949 1.809) 2.651 3.263 ( 1.690 0.949 1.809) 2.651 3.313 ( -4.149 0.180 -0.407) 4.173 3.313 ( 4.149 0.180 -0.407) 4.173 3.344 ( -0.982 1.578 -0.862) 2.049 3.344 ( 0.982 1.578 -0.862) 2.049 3.451 ( -0.791 -1.684 1.372) 2.312 3.451 ( 0.791 -1.684 1.372) 2.312 3.486 ( -0.361 0.011 -0.317) 0.480 3.486 ( 0.361 0.011 -0.317) 0.480 3.539 ( -0.794 -2.972 0.683) 3.151 3.539 ( 0.794 -2.972 0.683) 3.151 3.599 ( -2.264 -0.762 0.848) 2.535 3.599 ( 2.264 -0.762 0.848) 2.535 3.645 ( -1.413 -1.028 -2.531) 3.075 3.645 ( 1.413 -1.028 -2.531) 3.075 3.703 ( -1.090 2.092 0.031) 2.359 3.703 ( 1.090 2.092 0.031) 2.359 3.768 ( -0.966 1.504 -0.582) 1.880 3.768 ( 0.966 1.504 -0.582) 1.880 3.981 ( -1.538 -3.309 1.055) 3.798 3.981 ( 1.538 -3.309 1.055) 3.798 4.022 ( -1.636 -0.088 -1.767) 2.410 4.022 ( 1.636 -0.088 -1.767) 2.410 4.066 ( -1.758 -0.373 -0.370) 1.835 4.066 ( 1.758 -0.373 -0.370) 1.835 4.182 ( -0.935 -3.984 -1.210) 4.268 4.182 ( 0.935 -3.984 -1.210) 4.268 4.357 ( -3.030 -2.604 4.213) 5.806 4.357 ( 3.030 -2.604 4.213) 5.806 4.446 ( -4.399 -2.444 -2.026) 5.425 4.446 ( 4.399 -2.444 -2.026) 5.425 ======================= Grid point 75 (31/36) ======================= q-point: ( 0.00 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.084 ( 0.000 7.299 1.536) 7.459 1.120 ( 0.000 4.927 -0.240) 4.933 1.142 ( 0.000 6.104 2.401) 6.559 1.154 ( 0.000 2.324 5.204) 5.699 1.242 ( 0.000 4.644 -4.887) 6.742 1.270 ( 0.000 0.268 -3.513) 3.523 1.293 ( 0.000 3.619 2.160) 4.215 1.354 ( 0.000 3.475 -2.410) 4.229 1.378 ( 0.000 6.027 1.502) 6.211 1.428 ( 0.000 7.505 -2.574) 7.934 1.436 ( 0.000 1.422 3.252) 3.550 1.475 ( 0.000 -0.611 -0.399) 0.730 1.542 ( 0.000 3.365 0.324) 3.380 1.557 ( 0.000 -0.640 0.702) 0.950 1.614 ( 0.000 3.607 -1.098) 3.770 1.631 ( 0.000 3.463 0.923) 3.584 1.653 ( 0.000 0.024 -2.061) 2.061 1.700 ( 0.000 0.203 -0.622) 0.654 1.753 ( 0.000 4.755 -0.138) 4.757 1.758 ( 0.000 5.170 -0.082) 5.170 1.773 ( 0.000 1.204 4.290) 4.456 1.808 ( 0.000 1.565 1.624) 2.255 1.820 ( 0.000 1.763 -1.062) 2.058 1.868 ( 0.000 -1.766 -4.472) 4.808 1.887 ( 0.000 -2.154 -2.819) 3.548 1.897 ( 0.000 1.178 -1.010) 1.551 2.063 ( 0.000 -4.651 4.605) 6.545 2.107 ( 0.000 -4.724 -0.073) 4.725 2.119 ( 0.000 -0.949 -1.296) 1.607 2.133 ( 0.000 -1.740 -0.163) 1.748 2.412 ( 0.000 -0.628 5.031) 5.070 2.468 ( 0.000 1.556 2.471) 2.920 2.475 ( 0.000 2.031 -0.474) 2.085 2.500 ( 0.000 -4.525 -1.579) 4.793 2.567 ( 0.000 -1.817 -0.918) 2.036 2.577 ( 0.000 -8.305 -2.170) 8.584 2.609 ( 0.000 -3.731 -0.349) 3.747 2.616 ( 0.000 -2.846 -0.191) 2.852 2.627 ( 0.000 -5.772 1.141) 5.884 2.662 ( 0.000 0.280 -2.110) 2.129 2.742 ( 0.000 8.909 2.875) 9.362 2.814 ( 0.000 12.307 -4.107) 12.974 2.859 ( 0.000 6.130 0.464) 6.148 2.873 ( 0.000 7.068 -0.170) 7.070 2.922 ( 0.000 1.111 1.118) 1.577 2.944 ( 0.000 -0.760 -1.320) 1.523 3.049 ( 0.000 0.327 0.510) 0.606 3.071 ( 0.000 -0.194 -1.752) 1.763 3.155 ( 0.000 4.690 -0.251) 4.697 3.162 ( 0.000 3.528 -0.065) 3.529 3.208 ( 0.000 0.349 0.567) 0.666 3.225 ( 0.000 2.997 -0.413) 3.026 3.276 ( 0.000 0.983 2.003) 2.231 3.300 ( 0.000 4.159 2.100) 4.659 3.319 ( 0.000 1.202 0.659) 1.371 3.361 ( 0.000 -0.025 -1.371) 1.371 3.376 ( 0.000 2.928 1.604) 3.338 3.397 ( 0.000 1.441 2.788) 3.138 3.415 ( 0.000 0.679 -1.464) 1.614 3.450 ( 0.000 0.026 -1.408) 1.409 3.469 ( 0.000 0.811 0.828) 1.159 3.480 ( 0.000 -0.551 0.779) 0.955 3.485 ( 0.000 -1.266 0.819) 1.508 3.501 ( 0.000 -1.146 -0.262) 1.176 3.545 ( 0.000 -1.449 -1.290) 1.940 3.568 ( 0.000 -0.457 -2.030) 2.081 3.605 ( 0.000 -1.215 1.571) 1.986 3.645 ( 0.000 -2.818 -1.464) 3.176 3.693 ( 0.000 -0.111 2.228) 2.231 3.737 ( 0.000 -0.497 -2.198) 2.254 3.746 ( 0.000 -1.499 3.172) 3.508 3.840 ( 0.000 -1.289 -5.222) 5.379 3.847 ( 0.000 -4.048 -0.065) 4.048 3.862 ( 0.000 -4.381 -1.540) 4.644 3.920 ( 0.000 -4.071 1.806) 4.454 3.937 ( 0.000 -3.806 0.106) 3.807 4.062 ( 0.000 -2.403 0.019) 2.403 4.093 ( 0.000 -1.971 -3.691) 4.184 4.129 ( 0.000 -1.345 4.490) 4.687 4.211 ( 0.000 -1.580 -2.993) 3.384 4.283 ( 0.000 1.380 1.916) 2.361 4.316 ( 0.000 0.682 -0.996) 1.207 4.395 ( 0.000 -2.620 4.360) 5.086 4.465 ( 0.000 -4.406 -2.254) 4.949 ======================= Grid point 76 (32/36) ======================= q-point: ( 0.25 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.049 ( -1.742 7.070 1.638) 7.464 1.097 ( -3.436 6.083 -0.825) 7.035 1.133 ( -0.321 3.390 0.723) 3.481 1.176 ( 1.151 4.556 1.267) 4.867 1.218 ( -1.648 2.364 -1.889) 3.446 1.255 ( 0.387 4.380 -1.521) 4.653 1.307 ( 0.858 3.296 3.812) 5.112 1.350 ( 0.994 4.081 0.255) 4.208 1.394 ( -3.117 3.834 2.934) 5.747 1.429 ( 2.005 5.165 -0.312) 5.549 1.444 ( -1.725 1.114 -1.062) 2.312 1.467 ( 0.046 1.116 -2.916) 3.122 1.539 ( 0.109 3.836 3.344) 5.090 1.551 ( 0.557 1.576 3.017) 3.449 1.592 ( 0.690 3.532 -0.248) 3.607 1.610 ( -2.310 4.686 -1.934) 5.571 1.647 ( -0.236 3.220 -0.197) 3.234 1.671 ( -3.998 2.249 1.352) 4.782 1.720 ( 0.243 -0.039 -3.532) 3.541 1.766 ( 1.061 1.125 -1.101) 1.898 1.791 ( -0.859 3.405 0.894) 3.624 1.819 ( -1.940 -2.442 -5.727) 6.521 1.831 ( 0.479 -2.017 0.094) 2.076 1.845 ( 0.070 -0.814 -1.506) 1.714 1.925 ( 3.742 3.809 0.334) 5.350 1.941 ( 3.535 1.583 -1.698) 4.229 2.065 ( -0.823 0.282 2.110) 2.282 2.086 ( -1.819 -2.154 0.264) 2.832 2.174 ( 4.828 -6.104 0.950) 7.841 2.191 ( 6.560 -4.841 -0.788) 8.191 2.377 ( -2.899 -5.538 5.751) 8.494 2.452 ( -2.898 -2.602 3.576) 5.288 2.489 ( -3.676 -2.697 -3.309) 5.633 2.495 ( 2.017 0.398 0.575) 2.135 2.508 ( -2.395 -0.025 -0.477) 2.442 2.528 ( 0.215 -0.524 -0.570) 0.804 2.652 ( 3.072 -1.004 0.343) 3.250 2.673 ( 1.843 0.595 -1.699) 2.577 2.687 ( 3.438 -2.300 0.261) 4.144 2.691 ( 2.663 -1.365 -0.063) 2.993 2.767 ( 2.831 8.087 1.438) 8.688 2.814 ( -0.135 6.098 -1.968) 6.409 2.838 ( -1.055 7.249 -0.302) 7.332 2.860 ( -0.698 5.957 -1.146) 6.107 2.947 ( 1.774 2.320 0.454) 2.955 2.960 ( 1.287 -1.063 -0.977) 1.934 3.033 ( -1.563 0.237 0.823) 1.782 3.055 ( -2.050 0.202 -1.460) 2.525 3.133 ( -1.839 2.575 0.015) 3.165 3.139 ( -1.358 1.469 -0.292) 2.022 3.159 ( -3.627 1.230 0.915) 3.938 3.194 ( -3.428 3.214 -1.979) 5.099 3.279 ( 0.536 2.406 1.142) 2.716 3.304 ( -0.860 1.821 -0.862) 2.190 3.311 ( 1.137 3.420 3.776) 5.220 3.353 ( -0.245 -0.320 -0.322) 0.516 3.382 ( -0.884 1.872 2.946) 3.600 3.412 ( 1.776 1.797 0.403) 2.558 3.423 ( -2.228 0.737 -0.414) 2.383 3.435 ( 0.695 0.572 -1.168) 1.474 3.474 ( 0.608 -0.698 0.443) 1.026 3.487 ( 0.616 -0.542 -0.363) 0.897 3.487 ( -0.158 -0.164 1.198) 1.220 3.510 ( 1.259 -1.893 -0.034) 2.273 3.536 ( -0.212 -0.819 -0.222) 0.875 3.582 ( 1.027 -2.186 -2.723) 3.640 3.601 ( -0.615 -1.511 1.697) 2.354 3.635 ( -1.056 -2.778 -0.905) 3.106 3.707 ( 0.918 -0.092 1.825) 2.045 3.730 ( -0.193 -0.559 -0.802) 0.997 3.745 ( -0.039 -1.407 0.470) 1.484 3.792 ( -2.121 -1.554 -2.603) 3.700 3.879 ( 1.518 -4.788 -0.196) 5.027 3.895 ( 1.196 -2.951 -1.065) 3.358 3.929 ( 1.400 -4.667 0.079) 4.873 3.942 ( 0.344 -4.454 -0.565) 4.502 4.072 ( 0.936 -1.275 0.031) 1.582 4.090 ( 0.044 -0.872 -2.415) 2.568 4.118 ( -0.807 -0.945 3.344) 3.567 4.187 ( -2.230 -1.206 -2.599) 3.631 4.297 ( 1.298 0.911 2.721) 3.149 4.346 ( 2.809 -0.215 -1.693) 3.287 4.375 ( -1.954 -1.975 4.580) 5.357 4.450 ( -1.680 -3.655 -2.506) 4.739 ======================= Grid point 77 (33/36) ======================= q-point: (-0.50 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.045 ( -1.487 6.615 0.275) 6.785 1.045 ( 1.487 6.615 0.275) 6.785 1.146 ( -1.717 3.422 -2.167) 4.400 1.146 ( 1.717 3.422 -2.167) 4.400 1.245 ( -1.822 5.301 1.685) 5.853 1.245 ( 1.822 5.301 1.685) 5.853 1.335 ( -2.585 1.803 4.373) 5.391 1.335 ( 2.585 1.803 4.373) 5.391 1.387 ( -2.907 3.434 -0.883) 4.585 1.387 ( 2.907 3.434 -0.883) 4.585 1.454 ( -1.203 2.671 -0.706) 3.014 1.454 ( 1.203 2.671 -0.706) 3.014 1.568 ( -2.156 4.687 0.557) 5.189 1.568 ( 2.156 4.687 0.557) 5.189 1.594 ( -3.260 2.798 4.054) 5.906 1.594 ( 3.260 2.798 4.054) 5.906 1.627 ( -1.636 4.981 -0.455) 5.262 1.627 ( 1.636 4.981 -0.455) 5.262 1.751 ( -2.361 0.701 -4.599) 5.217 1.751 ( 2.361 0.701 -4.599) 5.217 1.799 ( -2.090 -1.189 -3.454) 4.209 1.799 ( 2.090 -1.189 -3.454) 4.209 1.822 ( -0.111 -3.367 -2.266) 4.060 1.822 ( 0.111 -3.367 -2.266) 4.060 1.988 ( -0.875 2.408 0.642) 2.641 1.988 ( 0.875 2.408 0.642) 2.641 2.049 ( -0.934 2.048 0.189) 2.259 2.049 ( 0.934 2.048 0.189) 2.259 2.269 ( -3.017 -8.797 1.794) 9.471 2.269 ( 3.017 -8.797 1.794) 9.471 2.359 ( -4.765 -6.583 3.405) 8.811 2.359 ( 4.765 -6.583 3.405) 8.811 2.463 ( -0.754 2.429 -0.266) 2.557 2.463 ( 0.754 2.429 -0.266) 2.557 2.536 ( -1.069 -0.246 -0.809) 1.363 2.536 ( 1.069 -0.246 -0.809) 1.363 2.680 ( -0.600 4.321 -0.035) 4.363 2.680 ( 0.600 4.321 -0.035) 4.363 2.729 ( -0.651 -2.120 0.145) 2.223 2.729 ( 0.651 -2.120 0.145) 2.223 2.801 ( -0.433 4.400 0.091) 4.422 2.801 ( 0.433 4.400 0.091) 4.422 2.846 ( -1.309 8.966 -1.086) 9.126 2.846 ( 1.309 8.966 -1.086) 9.126 2.981 ( -1.092 -0.778 0.912) 1.621 2.981 ( 1.092 -0.778 0.912) 1.621 3.008 ( -1.670 -0.825 -0.940) 2.087 3.008 ( 1.670 -0.825 -0.940) 2.087 3.120 ( -0.485 0.696 0.119) 0.856 3.120 ( 0.485 0.696 0.119) 0.856 3.135 ( -1.717 2.355 -1.719) 3.384 3.135 ( 1.717 2.355 -1.719) 3.384 3.291 ( -0.636 2.370 0.120) 2.457 3.291 ( 0.636 2.370 0.120) 2.457 3.349 ( -2.384 2.787 2.526) 4.454 3.349 ( 2.384 2.787 2.526) 4.454 3.369 ( -2.240 0.505 0.828) 2.441 3.369 ( 2.240 0.505 0.828) 2.441 3.441 ( -0.838 0.062 -1.076) 1.365 3.441 ( 0.838 0.062 -1.076) 1.365 3.481 ( -0.564 -0.082 1.124) 1.260 3.481 ( 0.564 -0.082 1.124) 1.260 3.505 ( -1.149 -0.694 -1.222) 1.815 3.505 ( 1.149 -0.694 -1.222) 1.815 3.566 ( -2.259 -2.517 1.053) 3.542 3.566 ( 2.259 -2.517 1.053) 3.542 3.612 ( -1.355 -2.283 -1.073) 2.863 3.612 ( 1.355 -2.283 -1.073) 2.863 3.721 ( -0.820 -0.321 0.952) 1.297 3.721 ( 0.820 -0.321 0.952) 1.297 3.761 ( -1.450 -1.250 -1.817) 2.640 3.761 ( 1.450 -1.250 -1.817) 2.640 3.899 ( -0.476 -3.845 0.615) 3.923 3.899 ( 0.476 -3.845 0.615) 3.923 3.946 ( -0.113 -5.347 -1.634) 5.592 3.946 ( 0.113 -5.347 -1.634) 5.592 4.085 ( -0.807 0.590 1.108) 1.492 4.085 ( 0.807 0.590 1.108) 1.492 4.138 ( -2.779 -1.301 -1.681) 3.499 4.138 ( 2.779 -1.301 -1.681) 3.499 4.331 ( -2.277 -0.283 4.110) 4.707 4.331 ( 2.277 -0.283 4.110) 4.707 4.405 ( -3.049 -2.008 -2.406) 4.373 4.405 ( 3.049 -2.008 -2.406) 4.373 ======================= Grid point 80 (34/36) ======================= q-point: ( 0.00 0.45 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.175 ( 0.000 1.209 1.308) 1.781 1.183 ( 0.000 1.267 1.956) 2.330 1.231 ( 0.000 3.821 -1.514) 4.110 1.249 ( 0.000 0.962 -0.832) 1.271 1.252 ( 0.000 2.791 0.608) 2.857 1.260 ( 0.000 1.122 -0.487) 1.223 1.367 ( 0.000 -0.095 1.146) 1.150 1.386 ( 0.000 -5.650 -1.261) 5.789 1.393 ( 0.000 2.409 0.136) 2.412 1.429 ( 0.000 3.691 -1.068) 3.843 1.483 ( 0.000 -2.844 2.180) 3.584 1.506 ( 0.000 -1.980 -0.029) 1.980 1.554 ( 0.000 -0.119 1.152) 1.158 1.556 ( 0.000 0.081 0.144) 0.165 1.613 ( 0.000 2.210 -0.328) 2.234 1.640 ( 0.000 2.573 1.208) 2.842 1.675 ( 0.000 -1.624 -3.227) 3.613 1.696 ( 0.000 -1.852 -2.759) 3.323 1.804 ( 0.000 1.788 0.607) 1.889 1.810 ( 0.000 -0.148 -1.367) 1.375 1.844 ( 0.000 1.973 1.903) 2.741 1.859 ( 0.000 0.580 0.543) 0.794 1.932 ( 0.000 6.957 -0.683) 6.990 1.936 ( 0.000 5.201 -1.206) 5.339 1.965 ( 0.000 7.064 1.612) 7.246 1.999 ( 0.000 2.265 -0.245) 2.278 2.019 ( 0.000 1.452 1.429) 2.037 2.034 ( 0.000 9.654 -0.775) 9.685 2.182 ( 0.000 2.482 0.556) 2.544 2.195 ( 0.000 3.288 -0.676) 3.357 2.251 ( 0.000 -10.123 4.753) 11.184 2.322 ( 0.000 -12.555 -0.082) 12.555 2.359 ( 0.000 -7.714 -2.428) 8.087 2.366 ( 0.000 -7.015 -1.336) 7.141 2.472 ( 0.000 -1.091 -0.263) 1.122 2.487 ( 0.000 -3.110 -1.824) 3.605 2.529 ( 0.000 -2.608 0.646) 2.687 2.539 ( 0.000 -3.223 -0.143) 3.227 2.576 ( 0.000 -1.503 0.790) 1.698 2.602 ( 0.000 -4.159 -1.805) 4.534 2.932 ( 0.000 1.200 0.744) 1.412 2.941 ( 0.000 4.448 1.424) 4.670 2.949 ( 0.000 3.439 2.116) 4.038 3.007 ( 0.000 2.307 -1.044) 2.532 3.041 ( 0.000 2.322 0.985) 2.522 3.054 ( 0.000 9.345 1.109) 9.411 3.055 ( 0.000 1.037 -0.128) 1.044 3.091 ( 0.000 8.124 -1.764) 8.314 3.191 ( 0.000 0.370 -0.624) 0.725 3.227 ( 0.000 -2.364 -2.046) 3.126 3.257 ( 0.000 3.125 -0.347) 3.144 3.260 ( 0.000 0.977 -0.538) 1.115 3.305 ( 0.000 -0.237 0.910) 0.940 3.321 ( 0.000 1.707 -0.111) 1.711 3.374 ( 0.000 2.205 -0.086) 2.207 3.379 ( 0.000 3.141 -1.032) 3.306 3.389 ( 0.000 -2.505 1.010) 2.701 3.402 ( 0.000 -2.082 -0.095) 2.084 3.445 ( 0.000 2.537 0.186) 2.544 3.451 ( 0.000 0.637 0.045) 0.639 3.471 ( 0.000 -0.596 0.765) 0.970 3.474 ( 0.000 -0.416 1.042) 1.122 3.480 ( 0.000 -1.022 0.601) 1.186 3.485 ( 0.000 -0.429 0.423) 0.602 3.529 ( 0.000 1.130 0.713) 1.336 3.544 ( 0.000 -1.212 -0.157) 1.222 3.572 ( 0.000 -3.749 1.371) 3.992 3.573 ( 0.000 -2.070 0.805) 2.221 3.697 ( 0.000 0.652 0.509) 0.828 3.724 ( 0.000 -1.325 -2.419) 2.759 3.729 ( 0.000 0.718 0.478) 0.863 3.763 ( 0.000 -2.820 -2.163) 3.554 3.793 ( 0.000 -0.784 -0.656) 1.022 3.810 ( 0.000 -2.196 -2.192) 3.103 3.855 ( 0.000 -2.016 0.594) 2.102 3.862 ( 0.000 -2.749 -0.174) 2.755 4.031 ( 0.000 -0.241 0.514) 0.568 4.050 ( 0.000 -1.886 -1.782) 2.594 4.134 ( 0.000 1.329 3.145) 3.415 4.172 ( 0.000 -2.158 -0.024) 2.158 4.304 ( 0.000 0.698 0.395) 0.802 4.316 ( 0.000 -0.488 -0.683) 0.839 4.366 ( 0.000 -0.110 1.207) 1.212 4.392 ( 0.000 -2.592 -0.992) 2.775 ======================= Grid point 81 (35/36) ======================= q-point: ( 0.25 0.45 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.163 ( -1.090 2.813 2.144) 3.701 1.192 ( 1.130 1.926 2.108) 3.071 1.211 ( -1.891 5.161 1.202) 5.626 1.226 ( -0.806 2.046 -1.345) 2.578 1.259 ( -0.023 2.709 0.572) 2.769 1.285 ( 1.707 -1.203 -1.786) 2.747 1.349 ( -2.015 -2.123 1.340) 3.219 1.365 ( -1.405 -3.727 -0.728) 4.049 1.411 ( 1.008 2.263 -0.183) 2.484 1.434 ( -0.436 2.209 -0.072) 2.252 1.466 ( 0.388 -1.994 0.542) 2.102 1.501 ( 0.025 -0.944 -0.826) 1.254 1.573 ( 0.805 1.867 1.826) 2.733 1.595 ( 3.755 0.181 0.020) 3.759 1.618 ( -1.371 2.205 -1.167) 2.847 1.629 ( 1.066 1.191 -1.465) 2.168 1.666 ( -0.994 -1.567 -2.763) 3.329 1.681 ( 0.231 -2.429 -3.314) 4.115 1.816 ( -2.916 1.933 1.058) 3.655 1.827 ( -1.728 1.470 0.499) 2.323 1.833 ( -0.036 1.466 -0.162) 1.475 1.838 ( -2.917 5.014 -0.309) 5.809 1.862 ( 0.649 5.369 1.915) 5.737 1.907 ( -0.459 8.237 -2.009) 8.490 1.962 ( -1.278 -0.895 1.098) 1.908 1.995 ( 0.080 -0.790 -0.482) 0.929 2.065 ( 2.204 1.622 2.374) 3.623 2.085 ( 2.553 3.044 0.543) 4.010 2.160 ( -1.378 -4.121 2.570) 5.048 2.196 ( 0.183 1.656 -0.865) 1.877 2.209 ( -0.878 -0.250 1.473) 1.733 2.254 ( -3.263 -9.146 -0.568) 9.727 2.420 ( 3.062 -2.482 1.224) 4.127 2.467 ( 3.285 -4.554 -0.101) 5.616 2.494 ( 0.599 -1.233 -3.851) 4.088 2.502 ( 3.108 -1.837 -2.604) 4.452 2.580 ( 3.940 -3.559 1.759) 5.593 2.588 ( 3.777 -3.333 0.817) 5.103 2.602 ( 5.144 -3.742 -0.257) 6.367 2.615 ( 3.172 -4.552 -1.804) 5.834 2.891 ( -3.678 2.303 1.391) 4.557 2.911 ( -3.480 3.858 0.557) 5.225 2.940 ( -1.679 -0.193 2.011) 2.626 2.983 ( -2.493 0.439 -0.837) 2.666 3.031 ( -0.865 3.870 0.617) 4.013 3.049 ( 0.446 6.270 -0.235) 6.290 3.069 ( -0.562 4.013 1.115) 4.203 3.080 ( -0.124 6.532 -0.697) 6.571 3.178 ( -2.262 0.389 -0.028) 2.295 3.190 ( -0.720 1.583 -1.506) 2.301 3.222 ( -3.018 2.964 -0.101) 4.231 3.247 ( -1.989 1.091 -2.148) 3.124 3.318 ( 1.160 -0.895 1.095) 1.829 3.336 ( 0.794 1.851 -0.182) 2.022 3.357 ( -0.136 1.996 -0.216) 2.012 3.373 ( 0.795 1.998 -1.312) 2.519 3.410 ( 0.483 -0.258 1.037) 1.172 3.421 ( -0.791 0.105 -0.076) 0.801 3.428 ( -0.803 -0.344 0.560) 1.037 3.450 ( -0.848 0.194 -0.288) 0.916 3.468 ( 0.851 -0.698 0.726) 1.318 3.472 ( -0.165 0.115 1.779) 1.791 3.480 ( 0.076 -0.426 -0.309) 0.532 3.487 ( 0.330 -0.662 0.723) 1.034 3.524 ( -0.217 0.081 0.281) 0.364 3.531 ( -1.218 -1.159 -0.159) 1.689 3.561 ( -0.873 -2.783 1.197) 3.153 3.564 ( -0.736 -3.471 0.950) 3.673 3.702 ( 0.368 0.393 0.922) 1.068 3.722 ( 0.570 -0.207 -1.565) 1.679 3.734 ( -0.305 0.319 -1.630) 1.689 3.755 ( -0.646 -2.237 -2.567) 3.466 3.804 ( 1.511 -1.011 0.803) 1.987 3.833 ( 1.472 -3.074 -1.631) 3.779 3.852 ( -0.439 -2.040 0.567) 2.163 3.862 ( -0.099 -2.835 -0.546) 2.888 4.055 ( 2.324 -0.164 0.377) 2.360 4.065 ( 1.530 -1.091 -1.021) 2.139 4.124 ( -1.078 1.037 2.453) 2.873 4.154 ( -1.793 -1.811 -0.053) 2.549 4.315 ( 1.020 0.792 0.727) 1.482 4.332 ( 1.582 -0.928 -0.818) 2.008 4.358 ( -0.887 0.280 1.301) 1.599 4.386 ( -0.726 -2.458 -1.140) 2.806 ======================= Grid point 82 (36/36) ======================= q-point: (-0.50 0.45 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.164 ( -1.368 5.104 3.040) 6.096 1.164 ( 1.368 5.104 3.040) 6.096 1.225 ( -0.276 3.331 -1.678) 3.740 1.225 ( 0.276 3.331 -1.678) 3.740 1.268 ( -2.303 -1.359 2.114) 3.409 1.268 ( 2.303 -1.359 2.114) 3.409 1.342 ( -1.253 -3.353 -0.096) 3.580 1.342 ( 1.253 -3.353 -0.096) 3.580 1.424 ( -0.463 3.572 0.099) 3.603 1.424 ( 0.463 3.572 0.099) 3.603 1.493 ( -1.505 -1.899 -2.505) 3.485 1.493 ( 1.505 -1.899 -2.505) 3.485 1.581 ( -1.035 3.196 1.001) 3.506 1.581 ( 1.035 3.196 1.001) 3.506 1.644 ( -0.700 -1.518 -3.249) 3.654 1.644 ( 0.700 -1.518 -3.249) 3.654 1.712 ( -5.756 1.787 0.149) 6.029 1.712 ( 5.756 1.787 0.149) 6.029 1.732 ( -4.942 -0.761 -1.881) 5.343 1.732 ( 4.942 -0.761 -1.881) 5.343 1.836 ( -0.518 5.740 1.431) 5.939 1.836 ( 0.518 5.740 1.431) 5.939 1.895 ( -1.359 6.413 -1.543) 6.735 1.895 ( 1.359 6.413 -1.543) 6.735 1.972 ( -2.286 -2.938 1.812) 4.140 1.972 ( 2.286 -2.938 1.812) 4.140 2.091 ( -1.174 -5.944 3.228) 6.865 2.091 ( 1.174 -5.944 3.228) 6.865 2.182 ( -1.982 1.146 0.951) 2.479 2.182 ( 1.982 1.146 0.951) 2.479 2.212 ( -1.361 -1.367 -0.927) 2.141 2.212 ( 1.361 -1.367 -0.927) 2.141 2.466 ( -2.198 0.119 -0.267) 2.217 2.466 ( 2.198 0.119 -0.267) 2.217 2.508 ( -1.511 -2.814 -1.794) 3.663 2.508 ( 1.511 -2.814 -1.794) 3.663 2.654 ( -0.434 -2.772 0.033) 2.806 2.654 ( 0.434 -2.772 0.033) 2.806 2.676 ( -0.454 -3.943 -0.981) 4.088 2.676 ( 0.454 -3.943 -0.981) 4.088 2.844 ( -1.102 3.610 1.166) 3.950 2.844 ( 1.102 3.610 1.166) 3.950 2.922 ( -1.918 -3.837 0.944) 4.392 2.922 ( 1.918 -3.837 0.944) 4.392 3.041 ( -1.405 6.177 0.275) 6.341 3.041 ( 1.405 6.177 0.275) 6.341 3.070 ( -1.117 3.798 -0.133) 3.961 3.070 ( 1.117 3.798 -0.133) 3.961 3.169 ( -1.876 3.608 0.686) 4.124 3.169 ( 1.876 3.608 0.686) 4.124 3.205 ( -1.904 1.688 -2.593) 3.633 3.205 ( 1.904 1.688 -2.593) 3.633 3.338 ( -0.672 1.770 0.305) 1.918 3.338 ( 0.672 1.770 0.305) 1.918 3.377 ( -2.055 2.136 1.196) 3.196 3.377 ( 2.055 2.136 1.196) 3.196 3.405 ( -1.829 -0.210 -1.221) 2.210 3.405 ( 1.829 -0.210 -1.221) 2.210 3.425 ( -0.858 -0.872 0.092) 1.227 3.425 ( 0.858 -0.872 0.092) 1.227 3.479 ( -0.297 -1.189 0.564) 1.349 3.479 ( 0.297 -1.189 0.564) 1.349 3.486 ( -0.427 -0.264 0.217) 0.547 3.486 ( 0.427 -0.264 0.217) 0.547 3.521 ( -0.308 -0.686 0.859) 1.142 3.521 ( 0.308 -0.686 0.859) 1.142 3.552 ( -0.227 -3.196 0.944) 3.340 3.552 ( 0.227 -3.196 0.944) 3.340 3.716 ( -1.072 0.613 -0.307) 1.273 3.716 ( 1.072 0.613 -0.307) 1.273 3.740 ( -0.928 -1.054 -2.282) 2.680 3.740 ( 0.928 -1.054 -2.282) 2.680 3.834 ( -1.391 -1.691 0.858) 2.352 3.834 ( 1.391 -1.691 0.858) 2.352 3.855 ( -0.761 -3.205 -1.087) 3.469 3.855 ( 0.761 -3.205 -1.087) 3.469 4.094 ( -1.293 0.524 0.708) 1.565 4.094 ( 1.293 0.524 0.708) 1.565 4.112 ( -2.301 -1.213 0.160) 2.606 4.112 ( 2.301 -1.213 0.160) 2.606 4.337 ( -1.246 0.816 1.174) 1.897 4.337 ( 1.246 0.816 1.174) 1.897 4.364 ( -1.586 -1.852 -1.096) 2.673 4.364 ( 1.586 -1.852 -1.096) 2.673 =================== 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 3/11088 10.0 54.169 98.976 65.356 0.000 0.000 -0.000 3/11088 20.0 10.990 28.328 16.101 0.000 0.000 0.000 3/11088 30.0 4.929 14.424 7.442 0.000 0.000 0.000 3/11088 40.0 3.089 9.445 4.605 0.000 0.000 0.000 3/11088 50.0 2.268 7.054 3.315 0.000 0.000 0.000 3/11088 60.0 1.808 5.670 2.599 0.000 0.000 0.000 3/11088 70.0 1.513 4.764 2.147 0.000 0.000 0.000 3/11088 80.0 1.306 4.122 1.835 0.000 0.000 0.000 3/11088 90.0 1.152 3.639 1.605 0.000 0.000 0.000 3/11088 100.0 1.031 3.262 1.429 0.000 0.000 0.000 3/11088 110.0 0.935 2.959 1.289 0.000 0.000 0.000 3/11088 120.0 0.855 2.708 1.175 0.000 0.000 0.000 3/11088 130.0 0.789 2.498 1.081 0.000 0.000 0.000 3/11088 140.0 0.732 2.319 1.000 0.000 0.000 0.000 3/11088 150.0 0.683 2.164 0.931 0.000 0.000 0.000 3/11088 160.0 0.640 2.029 0.871 0.000 0.000 0.000 3/11088 170.0 0.602 1.910 0.819 0.000 0.000 0.000 3/11088 180.0 0.569 1.804 0.773 0.000 0.000 0.000 3/11088 190.0 0.539 1.709 0.731 0.000 0.000 0.000 3/11088 200.0 0.512 1.624 0.694 0.000 0.000 0.000 3/11088 210.0 0.488 1.547 0.661 0.000 0.000 0.000 3/11088 220.0 0.466 1.477 0.630 0.000 0.000 0.000 3/11088 230.0 0.446 1.414 0.603 0.000 0.000 0.000 3/11088 240.0 0.427 1.355 0.577 0.000 0.000 0.000 3/11088 250.0 0.410 1.301 0.554 0.000 0.000 0.000 3/11088 260.0 0.394 1.252 0.533 0.000 0.000 0.000 3/11088 270.0 0.380 1.206 0.513 0.000 0.000 0.000 3/11088 280.0 0.366 1.163 0.495 0.000 0.000 0.000 3/11088 290.0 0.354 1.123 0.477 0.000 0.000 0.000 3/11088 300.0 0.342 1.086 0.461 0.000 0.000 0.000 3/11088 310.0 0.331 1.051 0.447 0.000 0.000 0.000 3/11088 320.0 0.321 1.019 0.433 0.000 0.000 0.000 3/11088 330.0 0.311 0.988 0.419 0.000 0.000 0.000 3/11088 340.0 0.302 0.959 0.407 0.000 0.000 0.000 3/11088 350.0 0.294 0.932 0.395 0.000 0.000 0.000 3/11088 360.0 0.285 0.906 0.384 0.000 0.000 0.000 3/11088 370.0 0.278 0.882 0.374 0.000 0.000 0.000 3/11088 380.0 0.270 0.859 0.364 0.000 0.000 0.000 3/11088 390.0 0.264 0.837 0.355 0.000 0.000 0.000 3/11088 400.0 0.257 0.816 0.346 0.000 0.000 0.000 3/11088 410.0 0.251 0.796 0.338 0.000 0.000 0.000 3/11088 420.0 0.245 0.778 0.330 0.000 0.000 0.000 3/11088 430.0 0.239 0.760 0.322 0.000 0.000 0.000 3/11088 440.0 0.234 0.742 0.315 0.000 0.000 0.000 3/11088 450.0 0.229 0.726 0.308 0.000 0.000 0.000 3/11088 460.0 0.224 0.710 0.301 0.000 0.000 0.000 3/11088 470.0 0.219 0.695 0.295 0.000 0.000 0.000 3/11088 480.0 0.214 0.681 0.288 0.000 0.000 0.000 3/11088 490.0 0.210 0.667 0.283 0.000 0.000 0.000 3/11088 500.0 0.206 0.654 0.277 0.000 0.000 0.000 3/11088 510.0 0.202 0.641 0.271 0.000 0.000 0.000 3/11088 520.0 0.198 0.629 0.266 0.000 0.000 0.000 3/11088 530.0 0.194 0.617 0.261 0.000 0.000 0.000 3/11088 540.0 0.191 0.606 0.256 0.000 0.000 0.000 3/11088 550.0 0.187 0.595 0.252 0.000 0.000 0.000 3/11088 560.0 0.184 0.584 0.247 0.000 0.000 0.000 3/11088 570.0 0.181 0.574 0.243 0.000 0.000 0.000 3/11088 580.0 0.178 0.564 0.239 0.000 0.000 0.000 3/11088 590.0 0.175 0.555 0.235 0.000 0.000 0.000 3/11088 600.0 0.172 0.545 0.231 0.000 0.000 0.000 3/11088 610.0 0.169 0.537 0.227 0.000 0.000 0.000 3/11088 620.0 0.166 0.528 0.223 0.000 0.000 0.000 3/11088 630.0 0.164 0.520 0.220 0.000 0.000 0.000 3/11088 640.0 0.161 0.512 0.216 0.000 0.000 0.000 3/11088 650.0 0.159 0.504 0.213 0.000 0.000 0.000 3/11088 660.0 0.156 0.496 0.210 0.000 0.000 0.000 3/11088 670.0 0.154 0.489 0.207 0.000 0.000 0.000 3/11088 680.0 0.152 0.482 0.204 0.000 0.000 0.000 3/11088 690.0 0.149 0.475 0.201 0.000 0.000 0.000 3/11088 700.0 0.147 0.468 0.198 0.000 0.000 0.000 3/11088 710.0 0.145 0.461 0.195 0.000 0.000 0.000 3/11088 720.0 0.143 0.455 0.192 0.000 0.000 0.000 3/11088 730.0 0.141 0.449 0.190 0.000 0.000 0.000 3/11088 740.0 0.139 0.443 0.187 0.000 0.000 0.000 3/11088 750.0 0.138 0.437 0.185 0.000 0.000 0.000 3/11088 760.0 0.136 0.431 0.182 0.000 0.000 0.000 3/11088 770.0 0.134 0.426 0.180 0.000 0.000 0.000 3/11088 780.0 0.132 0.420 0.178 0.000 0.000 0.000 3/11088 790.0 0.131 0.415 0.175 0.000 0.000 0.000 3/11088 800.0 0.129 0.410 0.173 0.000 0.000 0.000 3/11088 810.0 0.127 0.405 0.171 0.000 0.000 0.000 3/11088 820.0 0.126 0.400 0.169 0.000 0.000 0.000 3/11088 830.0 0.124 0.395 0.167 0.000 0.000 0.000 3/11088 840.0 0.123 0.390 0.165 0.000 0.000 0.000 3/11088 850.0 0.121 0.386 0.163 0.000 0.000 0.000 3/11088 860.0 0.120 0.381 0.161 0.000 0.000 0.000 3/11088 870.0 0.119 0.377 0.159 0.000 0.000 0.000 3/11088 880.0 0.117 0.373 0.157 0.000 0.000 0.000 3/11088 890.0 0.116 0.368 0.156 0.000 0.000 0.000 3/11088 900.0 0.115 0.364 0.154 0.000 0.000 0.000 3/11088 910.0 0.113 0.360 0.152 0.000 0.000 0.000 3/11088 920.0 0.112 0.356 0.151 0.000 0.000 0.000 3/11088 930.0 0.111 0.353 0.149 0.000 0.000 0.000 3/11088 940.0 0.110 0.349 0.147 0.000 0.000 0.000 3/11088 950.0 0.109 0.345 0.146 0.000 0.000 0.000 3/11088 960.0 0.108 0.342 0.144 0.000 0.000 0.000 3/11088 970.0 0.106 0.338 0.143 0.000 0.000 0.000 3/11088 980.0 0.105 0.335 0.141 0.000 0.000 0.000 3/11088 990.0 0.104 0.331 0.140 0.000 0.000 0.000 3/11088 1000.0 0.103 0.328 0.139 0.000 0.000 0.000 3/11088 Thermal conductivity related properties were written into "kappa-m4113.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 03:48:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|