----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 19:12:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmce (64) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.319558715000000 -5.932267640000000 0.000000000000000 b 7.319558715000000 5.932267640000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.325093290000003 Atomic positions (fractional): *1 Cu 0.90326854251891 0.90326854251891 0.50000000000000 63.546 2 Cu 0.59673145748109 0.59673145748109 0.00000000000000 63.546 3 Cu 0.40326854251891 0.40326854251891 0.00000000000000 63.546 4 Cu 0.09673145748108 0.09673145748108 0.50000000000000 63.546 *5 P 0.27642799637575 0.35902258364697 0.14423249029632 30.974 6 P 0.77642799637575 0.85902258364697 0.35576750970368 30.974 7 P 0.14097741635303 0.22357200362425 0.35576750970368 30.974 *8 P 0.73918684266460 0.04631037552663 0.24408014936313 30.974 9 P 0.85902258364697 0.77642799637575 0.64423249029632 30.974 10 P 0.04631037552663 0.73918684266460 0.75591985063687 30.974 11 P 0.72357200362425 0.64097741635303 0.85576750970368 30.974 12 P 0.35902258364697 0.27642799637575 0.85576750970368 30.974 13 P 0.26081315733540 0.95368962447337 0.75591985063687 30.974 14 P 0.76081315733540 0.45368962447337 0.74408014936313 30.974 15 P 0.64097741635303 0.72357200362425 0.14423249029632 30.974 16 P 0.54631037552663 0.23918684266460 0.74408014936313 30.974 17 P 0.23918684266460 0.54631037552663 0.25591985063687 30.974 18 P 0.95368962447337 0.26081315733540 0.24408014936313 30.974 19 P 0.45368962447337 0.76081315733540 0.25591985063687 30.974 20 P 0.22357200362425 0.14097741635303 0.64423249029632 30.974 *21 Se 0.65892661503815 0.84107338496185 0.75000000000000 78.960 22 Se 0.84107338496185 0.65892661503815 0.25000000000000 78.960 *23 Se 0.52349889475635 0.47650110524365 0.69497642679877 78.960 *24 Se 0.95680058253087 0.64024798409730 0.90431467032908 78.960 25 Se 0.35975201590270 0.04319941746913 0.90431467032908 78.960 26 Se 0.47650110524365 0.52349889475635 0.30502357320123 78.960 27 Se 0.15892661503815 0.34107338496185 0.75000000000000 78.960 28 Se 0.34107338496185 0.15892661503815 0.25000000000000 78.960 29 Se 0.02349889475635 0.97650110524365 0.80502357320123 78.960 30 Se 0.14024798409730 0.45680058253087 0.40431467032909 78.960 31 Se 0.64024798409730 0.95680058253087 0.09568532967092 78.960 32 Se 0.45680058253087 0.14024798409730 0.59568532967092 78.960 33 Se 0.97650110524365 0.02349889475635 0.19497642679877 78.960 34 Se 0.04319941746913 0.35975201590270 0.09568532967092 78.960 35 Se 0.85975201590270 0.54319941746913 0.59568532967092 78.960 36 Se 0.54319941746913 0.85975201590270 0.40431467032909 78.960 *37 I 0.18234438294082 0.81765561705918 0.47507075602158 126.904 38 I 0.81765561705918 0.18234438294082 0.52492924397842 126.904 39 I 0.68234438294082 0.31765561705918 0.02492924397842 126.904 40 I 0.31765561705918 0.68234438294082 0.97507075602158 126.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 14.639117430000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.864535280000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.325093290000003 Atomic positions (fractional): *1 Cu 0.90326854251891 0.00000000000000 0.50000000000000 63.546 > 1 2 Cu 0.59673145748109 0.00000000000000 0.00000000000000 63.546 > 2 3 Cu 0.40326854251891 0.00000000000000 0.00000000000000 63.546 > 3 4 Cu 0.09673145748108 0.00000000000000 0.50000000000000 63.546 > 4 5 Cu 0.40326854251891 0.50000000000000 0.50000000000000 63.546 > 1 6 Cu 0.09673145748108 0.50000000000000 0.00000000000000 63.546 > 2 7 Cu 0.90326854251891 0.50000000000000 0.00000000000000 63.546 > 3 8 Cu 0.59673145748109 0.50000000000000 0.50000000000000 63.546 > 4 *9 P 0.31772529001136 0.04129729363561 0.14423249029632 30.974 > 5 10 P 0.81772529001136 0.04129729363561 0.35576750970368 30.974 > 6 11 P 0.18227470998864 0.04129729363561 0.35576750970368 30.974 > 7 *12 P 0.39274860909561 0.65356176643101 0.24408014936313 30.974 > 8 13 P 0.81772529001136 0.95870270636439 0.64423249029632 30.974 > 9 14 P 0.39274860909561 0.34643823356899 0.75591985063687 30.974 > 10 15 P 0.68227470998864 0.95870270636439 0.85576750970368 30.974 > 11 16 P 0.31772529001136 0.95870270636439 0.85576750970368 30.974 > 12 17 P 0.60725139090438 0.34643823356899 0.75591985063687 30.974 > 13 18 P 0.60725139090438 0.84643823356899 0.74408014936313 30.974 > 14 19 P 0.68227470998864 0.04129729363561 0.14423249029632 30.974 > 15 20 P 0.39274860909561 0.84643823356899 0.74408014936313 30.974 > 16 21 P 0.39274860909561 0.15356176643101 0.25591985063687 30.974 > 17 22 P 0.60725139090438 0.65356176643101 0.24408014936313 30.974 > 18 23 P 0.60725139090438 0.15356176643101 0.25591985063687 30.974 > 19 24 P 0.18227470998864 0.95870270636439 0.64423249029632 30.974 > 20 25 P 0.81772529001136 0.54129729363561 0.14423249029632 30.974 > 5 26 P 0.31772529001136 0.54129729363561 0.35576750970368 30.974 > 6 27 P 0.68227470998864 0.54129729363561 0.35576750970368 30.974 > 7 28 P 0.89274860909562 0.15356176643101 0.24408014936313 30.974 > 8 29 P 0.31772529001136 0.45870270636439 0.64423249029632 30.974 > 9 30 P 0.89274860909562 0.84643823356899 0.75591985063687 30.974 > 10 31 P 0.18227470998864 0.45870270636439 0.85576750970368 30.974 > 11 32 P 0.81772529001136 0.45870270636439 0.85576750970368 30.974 > 12 33 P 0.10725139090438 0.84643823356899 0.75591985063687 30.974 > 13 34 P 0.10725139090438 0.34643823356899 0.74408014936313 30.974 > 14 35 P 0.18227470998864 0.54129729363561 0.14423249029632 30.974 > 15 36 P 0.89274860909562 0.34643823356899 0.74408014936313 30.974 > 16 37 P 0.89274860909562 0.65356176643101 0.25591985063687 30.974 > 17 38 P 0.10725139090438 0.15356176643101 0.24408014936313 30.974 > 18 39 P 0.10725139090438 0.65356176643101 0.25591985063687 30.974 > 19 40 P 0.68227470998864 0.45870270636439 0.64423249029632 30.974 > 20 *41 Se 0.75000000000000 0.09107338496185 0.75000000000000 78.960 > 21 42 Se 0.75000000000000 0.90892661503815 0.25000000000000 78.960 > 22 *43 Se 0.50000000000000 0.97650110524365 0.69497642679877 78.960 > 23 *44 Se 0.79852428331409 0.84172370078321 0.90431467032908 78.960 > 24 45 Se 0.20147571668591 0.84172370078321 0.90431467032908 78.960 > 25 46 Se 0.50000000000000 0.02349889475635 0.30502357320123 78.960 > 26 47 Se 0.25000000000000 0.09107338496185 0.75000000000000 78.960 > 27 48 Se 0.25000000000000 0.90892661503815 0.25000000000000 78.960 > 28 49 Se 0.50000000000000 0.47650110524365 0.80502357320123 78.960 > 29 50 Se 0.29852428331409 0.15827629921679 0.40431467032909 78.960 > 30 51 Se 0.79852428331409 0.15827629921679 0.09568532967092 78.960 > 31 52 Se 0.29852428331409 0.84172370078321 0.59568532967092 78.960 > 32 53 Se 0.50000000000000 0.52349889475635 0.19497642679877 78.960 > 33 54 Se 0.20147571668591 0.15827629921679 0.09568532967092 78.960 > 34 55 Se 0.70147571668591 0.84172370078321 0.59568532967092 78.960 > 35 56 Se 0.70147571668591 0.15827629921679 0.40431467032909 78.960 > 36 57 Se 0.25000000000000 0.59107338496185 0.75000000000000 78.960 > 21 58 Se 0.25000000000000 0.40892661503815 0.25000000000000 78.960 > 22 59 Se 0.00000000000000 0.47650110524365 0.69497642679877 78.960 > 23 60 Se 0.29852428331409 0.34172370078321 0.90431467032908 78.960 > 24 61 Se 0.70147571668591 0.34172370078321 0.90431467032908 78.960 > 25 62 Se 0.00000000000000 0.52349889475635 0.30502357320123 78.960 > 26 63 Se 0.75000000000000 0.59107338496185 0.75000000000000 78.960 > 27 64 Se 0.75000000000000 0.40892661503815 0.25000000000000 78.960 > 28 65 Se 0.00000000000000 0.97650110524365 0.80502357320123 78.960 > 29 66 Se 0.79852428331409 0.65827629921679 0.40431467032909 78.960 > 30 67 Se 0.29852428331409 0.65827629921679 0.09568532967092 78.960 > 31 68 Se 0.79852428331409 0.34172370078321 0.59568532967092 78.960 > 32 69 Se 0.00000000000000 0.02349889475635 0.19497642679877 78.960 > 33 70 Se 0.70147571668591 0.65827629921679 0.09568532967092 78.960 > 34 71 Se 0.20147571668591 0.34172370078321 0.59568532967092 78.960 > 35 72 Se 0.20147571668591 0.65827629921679 0.40431467032909 78.960 > 36 *73 I 0.50000000000000 0.31765561705918 0.47507075602158 126.904 > 37 74 I 0.50000000000000 0.68234438294082 0.52492924397842 126.904 > 38 75 I 0.50000000000000 0.81765561705918 0.02492924397842 126.904 > 39 76 I 0.50000000000000 0.18234438294082 0.97507075602158 126.904 > 40 77 I 0.00000000000000 0.81765561705918 0.47507075602158 126.904 > 37 78 I 0.00000000000000 0.18234438294082 0.52492924397842 126.904 > 38 79 I 0.00000000000000 0.31765561705918 0.02492924397842 126.904 > 39 80 I 0.00000000000000 0.68234438294082 0.97507075602158 126.904 > 40 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.639117430000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.864535280000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.325093290000003 Atomic positions (fractional): *1 Cu 0.90326854251891 0.00000000000000 0.50000000000000 63.546 > 1 2 Cu 0.59673145748109 0.00000000000000 0.00000000000000 63.546 > 2 3 Cu 0.40326854251891 0.00000000000000 0.00000000000000 63.546 > 3 4 Cu 0.09673145748108 0.00000000000000 0.50000000000000 63.546 > 4 5 Cu 0.40326854251891 0.50000000000000 0.50000000000000 63.546 > 1 6 Cu 0.09673145748108 0.50000000000000 0.00000000000000 63.546 > 2 7 Cu 0.90326854251891 0.50000000000000 0.00000000000000 63.546 > 3 8 Cu 0.59673145748109 0.50000000000000 0.50000000000000 63.546 > 4 *9 P 0.31772529001136 0.04129729363561 0.14423249029632 30.974 > 5 10 P 0.81772529001136 0.04129729363561 0.35576750970368 30.974 > 6 11 P 0.18227470998864 0.04129729363561 0.35576750970368 30.974 > 7 *12 P 0.39274860909561 0.65356176643101 0.24408014936313 30.974 > 8 13 P 0.81772529001136 0.95870270636439 0.64423249029632 30.974 > 9 14 P 0.39274860909561 0.34643823356899 0.75591985063687 30.974 > 10 15 P 0.68227470998864 0.95870270636439 0.85576750970368 30.974 > 11 16 P 0.31772529001136 0.95870270636439 0.85576750970368 30.974 > 12 17 P 0.60725139090438 0.34643823356899 0.75591985063687 30.974 > 13 18 P 0.60725139090438 0.84643823356899 0.74408014936313 30.974 > 14 19 P 0.68227470998864 0.04129729363561 0.14423249029632 30.974 > 15 20 P 0.39274860909561 0.84643823356899 0.74408014936313 30.974 > 16 21 P 0.39274860909561 0.15356176643101 0.25591985063687 30.974 > 17 22 P 0.60725139090438 0.65356176643101 0.24408014936313 30.974 > 18 23 P 0.60725139090438 0.15356176643101 0.25591985063687 30.974 > 19 24 P 0.18227470998864 0.95870270636439 0.64423249029632 30.974 > 20 25 P 0.81772529001136 0.54129729363561 0.14423249029632 30.974 > 5 26 P 0.31772529001136 0.54129729363561 0.35576750970368 30.974 > 6 27 P 0.68227470998864 0.54129729363561 0.35576750970368 30.974 > 7 28 P 0.89274860909562 0.15356176643101 0.24408014936313 30.974 > 8 29 P 0.31772529001136 0.45870270636439 0.64423249029632 30.974 > 9 30 P 0.89274860909562 0.84643823356899 0.75591985063687 30.974 > 10 31 P 0.18227470998864 0.45870270636439 0.85576750970368 30.974 > 11 32 P 0.81772529001136 0.45870270636439 0.85576750970368 30.974 > 12 33 P 0.10725139090438 0.84643823356899 0.75591985063687 30.974 > 13 34 P 0.10725139090438 0.34643823356899 0.74408014936313 30.974 > 14 35 P 0.18227470998864 0.54129729363561 0.14423249029632 30.974 > 15 36 P 0.89274860909562 0.34643823356899 0.74408014936313 30.974 > 16 37 P 0.89274860909562 0.65356176643101 0.25591985063687 30.974 > 17 38 P 0.10725139090438 0.15356176643101 0.24408014936313 30.974 > 18 39 P 0.10725139090438 0.65356176643101 0.25591985063687 30.974 > 19 40 P 0.68227470998864 0.45870270636439 0.64423249029632 30.974 > 20 *41 Se 0.75000000000000 0.09107338496185 0.75000000000000 78.960 > 21 42 Se 0.75000000000000 0.90892661503815 0.25000000000000 78.960 > 22 *43 Se 0.50000000000000 0.97650110524365 0.69497642679877 78.960 > 23 *44 Se 0.79852428331409 0.84172370078321 0.90431467032908 78.960 > 24 45 Se 0.20147571668591 0.84172370078321 0.90431467032908 78.960 > 25 46 Se 0.50000000000000 0.02349889475635 0.30502357320123 78.960 > 26 47 Se 0.25000000000000 0.09107338496185 0.75000000000000 78.960 > 27 48 Se 0.25000000000000 0.90892661503815 0.25000000000000 78.960 > 28 49 Se 0.50000000000000 0.47650110524365 0.80502357320123 78.960 > 29 50 Se 0.29852428331409 0.15827629921679 0.40431467032909 78.960 > 30 51 Se 0.79852428331409 0.15827629921679 0.09568532967092 78.960 > 31 52 Se 0.29852428331409 0.84172370078321 0.59568532967092 78.960 > 32 53 Se 0.50000000000000 0.52349889475635 0.19497642679877 78.960 > 33 54 Se 0.20147571668591 0.15827629921679 0.09568532967092 78.960 > 34 55 Se 0.70147571668591 0.84172370078321 0.59568532967092 78.960 > 35 56 Se 0.70147571668591 0.15827629921679 0.40431467032909 78.960 > 36 57 Se 0.25000000000000 0.59107338496185 0.75000000000000 78.960 > 21 58 Se 0.25000000000000 0.40892661503815 0.25000000000000 78.960 > 22 59 Se 0.00000000000000 0.47650110524365 0.69497642679877 78.960 > 23 60 Se 0.29852428331409 0.34172370078321 0.90431467032908 78.960 > 24 61 Se 0.70147571668591 0.34172370078321 0.90431467032908 78.960 > 25 62 Se 0.00000000000000 0.52349889475635 0.30502357320123 78.960 > 26 63 Se 0.75000000000000 0.59107338496185 0.75000000000000 78.960 > 27 64 Se 0.75000000000000 0.40892661503815 0.25000000000000 78.960 > 28 65 Se 0.00000000000000 0.97650110524365 0.80502357320123 78.960 > 29 66 Se 0.79852428331409 0.65827629921679 0.40431467032909 78.960 > 30 67 Se 0.29852428331409 0.65827629921679 0.09568532967092 78.960 > 31 68 Se 0.79852428331409 0.34172370078321 0.59568532967092 78.960 > 32 69 Se 0.00000000000000 0.02349889475635 0.19497642679877 78.960 > 33 70 Se 0.70147571668591 0.65827629921679 0.09568532967092 78.960 > 34 71 Se 0.20147571668591 0.34172370078321 0.59568532967092 78.960 > 35 72 Se 0.20147571668591 0.65827629921679 0.40431467032909 78.960 > 36 *73 I 0.50000000000000 0.31765561705918 0.47507075602158 126.904 > 37 74 I 0.50000000000000 0.68234438294082 0.52492924397842 126.904 > 38 75 I 0.50000000000000 0.81765561705918 0.02492924397842 126.904 > 39 76 I 0.50000000000000 0.18234438294082 0.97507075602158 126.904 > 40 77 I 0.00000000000000 0.81765561705918 0.47507075602158 126.904 > 37 78 I 0.00000000000000 0.18234438294082 0.52492924397842 126.904 > 38 79 I 0.00000000000000 0.31765561705918 0.02492924397842 126.904 > 39 80 I 0.00000000000000 0.68234438294082 0.97507075602158 126.904 > 40 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.3577282 0.0000000 0.0000000 0.0000000 6.3130682 0.0000000 0.0000000 0.0000000 7.0384086 -------------------------- Born effective charges -------------------------- 1 Cu 0.6002189 -0.0000000 0.0000000 0.0000000 0.9168938 0.2613511 -0.0000000 0.4132391 -0.2902109 2 Cu 0.6002189 -0.0000000 0.0000000 0.0000000 0.9168938 -0.2613511 -0.0000000 -0.4132391 -0.2902109 3 Cu 0.6002189 -0.0000000 0.0000000 0.0000000 0.9168938 -0.2613511 -0.0000000 -0.4132391 -0.2902109 4 Cu 0.6002189 -0.0000000 0.0000000 0.0000000 0.9168938 0.2613511 -0.0000000 0.4132391 -0.2902109 5 P 1.2540808 -0.3231923 0.0281126 -0.4254262 0.6735381 0.2513106 -0.5638586 0.1655473 1.3424869 6 P 1.2540808 -0.3231923 -0.0281126 -0.4254262 0.6735381 -0.2513106 0.5638586 -0.1655473 1.3424869 7 P 1.2540808 0.3231923 0.0281126 0.4254262 0.6735381 -0.2513106 -0.5638586 -0.1655473 1.3424869 8 P 2.3455850 -0.8195066 0.0439532 -0.0931633 0.3064579 -0.2423816 0.0610697 -0.3110884 0.4904109 9 P 1.2540808 0.3231923 0.0281126 0.4254262 0.6735381 -0.2513106 -0.5638586 -0.1655473 1.3424869 10 P 2.3455850 0.8195066 -0.0439532 0.0931633 0.3064579 -0.2423816 -0.0610697 -0.3110884 0.4904109 11 P 1.2540808 -0.3231923 0.0281126 -0.4254262 0.6735381 0.2513106 -0.5638586 0.1655473 1.3424869 12 P 1.2540808 0.3231923 -0.0281126 0.4254262 0.6735381 0.2513106 0.5638586 0.1655473 1.3424869 13 P 2.3455850 -0.8195066 0.0439532 -0.0931633 0.3064579 -0.2423816 0.0610697 -0.3110884 0.4904109 14 P 2.3455850 -0.8195066 -0.0439532 -0.0931633 0.3064579 0.2423816 -0.0610697 0.3110884 0.4904109 15 P 1.2540808 0.3231923 -0.0281126 0.4254262 0.6735381 0.2513106 0.5638586 0.1655473 1.3424869 16 P 2.3455850 0.8195066 0.0439532 0.0931633 0.3064579 0.2423816 0.0610697 0.3110884 0.4904109 17 P 2.3455850 -0.8195066 -0.0439532 -0.0931633 0.3064579 0.2423816 -0.0610697 0.3110884 0.4904109 18 P 2.3455850 0.8195066 -0.0439532 0.0931633 0.3064579 -0.2423816 -0.0610697 -0.3110884 0.4904109 19 P 2.3455850 0.8195066 0.0439532 0.0931633 0.3064579 0.2423816 0.0610697 0.3110884 0.4904109 20 P 1.2540808 -0.3231923 -0.0281126 -0.4254262 0.6735381 -0.2513106 0.5638586 -0.1655473 1.3424869 21 Se -1.0478752 -0.0000000 0.0858531 0.0000000 0.0498445 0.0000000 -0.0196015 0.0000000 -0.6263340 22 Se -1.0478752 -0.0000000 -0.0858531 0.0000000 0.0498445 0.0000000 0.0196015 0.0000000 -0.6263340 23 Se -2.1951241 -0.0000000 0.0000000 0.0000000 -0.3286899 -0.0046954 -0.0000000 -0.1702774 -0.1897519 24 Se -1.3768126 0.0718681 0.4794850 -0.1457583 -0.5109687 -0.2080583 0.3715968 -0.2747642 -0.6647494 25 Se -1.3768126 -0.0718681 -0.4794850 0.1457583 -0.5109687 -0.2080583 -0.3715968 -0.2747642 -0.6647494 26 Se -2.1951241 -0.0000000 0.0000000 0.0000000 -0.3286899 -0.0046954 -0.0000000 -0.1702774 -0.1897519 27 Se -1.0478752 -0.0000000 -0.0858531 0.0000000 0.0498445 0.0000000 0.0196015 0.0000000 -0.6263340 28 Se -1.0478752 -0.0000000 0.0858531 0.0000000 0.0498445 0.0000000 -0.0196015 0.0000000 -0.6263340 29 Se -2.1951241 -0.0000000 0.0000000 0.0000000 -0.3286899 0.0046954 -0.0000000 0.1702774 -0.1897519 30 Se -1.3768126 -0.0718681 0.4794850 0.1457583 -0.5109687 0.2080583 0.3715968 0.2747642 -0.6647494 31 Se -1.3768126 -0.0718681 -0.4794850 0.1457583 -0.5109687 -0.2080583 -0.3715968 -0.2747642 -0.6647494 32 Se -1.3768126 0.0718681 -0.4794850 -0.1457583 -0.5109687 0.2080583 -0.3715968 0.2747642 -0.6647494 33 Se -2.1951241 -0.0000000 0.0000000 0.0000000 -0.3286899 0.0046954 -0.0000000 0.1702774 -0.1897519 34 Se -1.3768126 0.0718681 0.4794850 -0.1457583 -0.5109687 -0.2080583 0.3715968 -0.2747642 -0.6647494 35 Se -1.3768126 -0.0718681 0.4794850 0.1457583 -0.5109687 0.2080583 0.3715968 0.2747642 -0.6647494 36 Se -1.3768126 0.0718681 -0.4794850 -0.1457583 -0.5109687 0.2080583 -0.3715968 0.2747642 -0.6647494 37 I -1.8029260 -0.0000000 0.0000000 0.0000000 -1.5761029 -0.4146860 -0.0000000 -0.6707990 -1.2300001 38 I -1.8029260 -0.0000000 0.0000000 0.0000000 -1.5761029 -0.4146860 -0.0000000 -0.6707990 -1.2300001 39 I -1.8029260 -0.0000000 0.0000000 0.0000000 -1.5761029 0.4146860 -0.0000000 0.6707990 -1.2300001 40 I -1.8029260 -0.0000000 0.0000000 0.0000000 -1.5761029 0.4146860 -0.0000000 0.6707990 -1.2300001 ---------------------------------------------------------------------------- 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: 240/240 Permutation basis: 16788/16788 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1932 Number of blocks in projector: 1932 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: 416 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 384 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 376 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 252 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 252 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 252 Use standard eigh solver. Tree of FC basis block matrices: - (1932, 1885), data: False |-- (252, 245), data: True |-- (252, 245), data: True |-- (252, 245), data: True |-- (376, 370), data: True |-- (384, 376), data: True |-- (416, 404), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 640 - Time: 2.255 Solver_block: 200 / 640 - Time: 2.261 Solver_block: 300 / 640 - Time: 2.260 Solver_block: 400 / 640 - Time: 2.251 Solver_block: 500 / 640 - Time: 2.258 Solver_block: 600 / 640 - Time: 2.260 Solver_block: 640 / 640 - Time: 0.977 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 14.571 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 240/240 Permutation basis: 16788/16788 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1932 Number of blocks in projector: 1932 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: 416 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 384 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 376 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 252 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 252 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 252 Use standard eigh solver. Tree of FC basis block matrices: - (1932, 1885), data: False |-- (252, 245), data: True |-- (252, 245), data: True |-- (252, 245), data: True |-- (376, 370), data: True |-- (384, 376), data: True |-- (416, 404), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 19:12:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 19:12:54]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmce (64) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.319558715000000 -5.932267640000000 0.000000000000000 b 7.319558715000000 5.932267640000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.325093290000003 Atomic positions (fractional): 1 Cu 0.90326854251891 0.90326854251891 0.50000000000000 63.546 2 Cu 0.59673145748109 0.59673145748109 0.00000000000000 63.546 3 Cu 0.40326854251891 0.40326854251891 0.00000000000000 63.546 4 Cu 0.09673145748108 0.09673145748108 0.50000000000000 63.546 5 P 0.27642799637575 0.35902258364697 0.14423249029632 30.974 6 P 0.77642799637575 0.85902258364697 0.35576750970368 30.974 7 P 0.14097741635303 0.22357200362425 0.35576750970368 30.974 8 P 0.73918684266460 0.04631037552663 0.24408014936313 30.974 9 P 0.85902258364697 0.77642799637575 0.64423249029632 30.974 10 P 0.04631037552663 0.73918684266460 0.75591985063687 30.974 11 P 0.72357200362425 0.64097741635303 0.85576750970368 30.974 12 P 0.35902258364697 0.27642799637575 0.85576750970368 30.974 13 P 0.26081315733540 0.95368962447337 0.75591985063687 30.974 14 P 0.76081315733540 0.45368962447337 0.74408014936313 30.974 15 P 0.64097741635303 0.72357200362425 0.14423249029632 30.974 16 P 0.54631037552663 0.23918684266460 0.74408014936313 30.974 17 P 0.23918684266460 0.54631037552663 0.25591985063687 30.974 18 P 0.95368962447337 0.26081315733540 0.24408014936313 30.974 19 P 0.45368962447337 0.76081315733540 0.25591985063687 30.974 20 P 0.22357200362425 0.14097741635303 0.64423249029632 30.974 21 Se 0.65892661503815 0.84107338496185 0.75000000000000 78.960 22 Se 0.84107338496185 0.65892661503815 0.25000000000000 78.960 23 Se 0.52349889475635 0.47650110524365 0.69497642679877 78.960 24 Se 0.95680058253087 0.64024798409730 0.90431467032908 78.960 25 Se 0.35975201590270 0.04319941746913 0.90431467032908 78.960 26 Se 0.47650110524365 0.52349889475635 0.30502357320123 78.960 27 Se 0.15892661503815 0.34107338496185 0.75000000000000 78.960 28 Se 0.34107338496185 0.15892661503815 0.25000000000000 78.960 29 Se 0.02349889475635 0.97650110524365 0.80502357320123 78.960 30 Se 0.14024798409730 0.45680058253087 0.40431467032909 78.960 31 Se 0.64024798409730 0.95680058253087 0.09568532967092 78.960 32 Se 0.45680058253087 0.14024798409730 0.59568532967092 78.960 33 Se 0.97650110524365 0.02349889475635 0.19497642679877 78.960 34 Se 0.04319941746913 0.35975201590270 0.09568532967092 78.960 35 Se 0.85975201590270 0.54319941746913 0.59568532967092 78.960 36 Se 0.54319941746913 0.85975201590270 0.40431467032909 78.960 37 I 0.18234438294082 0.81765561705918 0.47507075602158 126.904 38 I 0.81765561705918 0.18234438294082 0.52492924397842 126.904 39 I 0.68234438294082 0.31765561705918 0.02492924397842 126.904 40 I 0.31765561705918 0.68234438294082 0.97507075602158 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.639117430000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.864535280000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.325093290000003 Atomic positions (fractional): 1 Cu 0.90326854251891 0.00000000000000 0.50000000000000 63.546 > 1 2 Cu 0.59673145748109 0.00000000000000 0.00000000000000 63.546 > 2 3 Cu 0.40326854251891 0.00000000000000 0.00000000000000 63.546 > 3 4 Cu 0.09673145748108 0.00000000000000 0.50000000000000 63.546 > 4 5 Cu 0.40326854251891 0.50000000000000 0.50000000000000 63.546 > 1 6 Cu 0.09673145748108 0.50000000000000 0.00000000000000 63.546 > 2 7 Cu 0.90326854251891 0.50000000000000 0.00000000000000 63.546 > 3 8 Cu 0.59673145748109 0.50000000000000 0.50000000000000 63.546 > 4 9 P 0.31772529001136 0.04129729363561 0.14423249029632 30.974 > 9 10 P 0.81772529001136 0.04129729363561 0.35576750970368 30.974 > 10 11 P 0.18227470998864 0.04129729363561 0.35576750970368 30.974 > 11 12 P 0.39274860909561 0.65356176643101 0.24408014936313 30.974 > 12 13 P 0.81772529001136 0.95870270636439 0.64423249029632 30.974 > 13 14 P 0.39274860909561 0.34643823356899 0.75591985063687 30.974 > 14 15 P 0.68227470998864 0.95870270636439 0.85576750970368 30.974 > 15 16 P 0.31772529001136 0.95870270636439 0.85576750970368 30.974 > 16 17 P 0.60725139090438 0.34643823356899 0.75591985063687 30.974 > 17 18 P 0.60725139090438 0.84643823356899 0.74408014936313 30.974 > 18 19 P 0.68227470998864 0.04129729363561 0.14423249029632 30.974 > 19 20 P 0.39274860909561 0.84643823356899 0.74408014936313 30.974 > 20 21 P 0.39274860909561 0.15356176643101 0.25591985063687 30.974 > 21 22 P 0.60725139090438 0.65356176643101 0.24408014936313 30.974 > 22 23 P 0.60725139090438 0.15356176643101 0.25591985063687 30.974 > 23 24 P 0.18227470998864 0.95870270636439 0.64423249029632 30.974 > 24 25 P 0.81772529001136 0.54129729363561 0.14423249029632 30.974 > 9 26 P 0.31772529001136 0.54129729363561 0.35576750970368 30.974 > 10 27 P 0.68227470998864 0.54129729363561 0.35576750970368 30.974 > 11 28 P 0.89274860909562 0.15356176643101 0.24408014936313 30.974 > 12 29 P 0.31772529001136 0.45870270636439 0.64423249029632 30.974 > 13 30 P 0.89274860909562 0.84643823356899 0.75591985063687 30.974 > 14 31 P 0.18227470998864 0.45870270636439 0.85576750970368 30.974 > 15 32 P 0.81772529001136 0.45870270636439 0.85576750970368 30.974 > 16 33 P 0.10725139090438 0.84643823356899 0.75591985063687 30.974 > 17 34 P 0.10725139090438 0.34643823356899 0.74408014936313 30.974 > 18 35 P 0.18227470998864 0.54129729363561 0.14423249029632 30.974 > 19 36 P 0.89274860909562 0.34643823356899 0.74408014936313 30.974 > 20 37 P 0.89274860909562 0.65356176643101 0.25591985063687 30.974 > 21 38 P 0.10725139090438 0.15356176643101 0.24408014936313 30.974 > 22 39 P 0.10725139090438 0.65356176643101 0.25591985063687 30.974 > 23 40 P 0.68227470998864 0.45870270636439 0.64423249029632 30.974 > 24 41 Se 0.75000000000000 0.09107338496185 0.75000000000000 78.960 > 41 42 Se 0.75000000000000 0.90892661503815 0.25000000000000 78.960 > 42 43 Se 0.50000000000000 0.97650110524365 0.69497642679877 78.960 > 43 44 Se 0.79852428331409 0.84172370078321 0.90431467032908 78.960 > 44 45 Se 0.20147571668591 0.84172370078321 0.90431467032908 78.960 > 45 46 Se 0.50000000000000 0.02349889475635 0.30502357320123 78.960 > 46 47 Se 0.25000000000000 0.09107338496185 0.75000000000000 78.960 > 47 48 Se 0.25000000000000 0.90892661503815 0.25000000000000 78.960 > 48 49 Se 0.50000000000000 0.47650110524365 0.80502357320123 78.960 > 49 50 Se 0.29852428331409 0.15827629921679 0.40431467032909 78.960 > 50 51 Se 0.79852428331409 0.15827629921679 0.09568532967092 78.960 > 51 52 Se 0.29852428331409 0.84172370078321 0.59568532967092 78.960 > 52 53 Se 0.50000000000000 0.52349889475635 0.19497642679877 78.960 > 53 54 Se 0.20147571668591 0.15827629921679 0.09568532967092 78.960 > 54 55 Se 0.70147571668591 0.84172370078321 0.59568532967092 78.960 > 55 56 Se 0.70147571668591 0.15827629921679 0.40431467032909 78.960 > 56 57 Se 0.25000000000000 0.59107338496185 0.75000000000000 78.960 > 41 58 Se 0.25000000000000 0.40892661503815 0.25000000000000 78.960 > 42 59 Se 0.00000000000000 0.47650110524365 0.69497642679877 78.960 > 43 60 Se 0.29852428331409 0.34172370078321 0.90431467032908 78.960 > 44 61 Se 0.70147571668591 0.34172370078321 0.90431467032908 78.960 > 45 62 Se 0.00000000000000 0.52349889475635 0.30502357320123 78.960 > 46 63 Se 0.75000000000000 0.59107338496185 0.75000000000000 78.960 > 47 64 Se 0.75000000000000 0.40892661503815 0.25000000000000 78.960 > 48 65 Se 0.00000000000000 0.97650110524365 0.80502357320123 78.960 > 49 66 Se 0.79852428331409 0.65827629921679 0.40431467032909 78.960 > 50 67 Se 0.29852428331409 0.65827629921679 0.09568532967092 78.960 > 51 68 Se 0.79852428331409 0.34172370078321 0.59568532967092 78.960 > 52 69 Se 0.00000000000000 0.02349889475635 0.19497642679877 78.960 > 53 70 Se 0.70147571668591 0.65827629921679 0.09568532967092 78.960 > 54 71 Se 0.20147571668591 0.34172370078321 0.59568532967092 78.960 > 55 72 Se 0.20147571668591 0.65827629921679 0.40431467032909 78.960 > 56 73 I 0.50000000000000 0.31765561705918 0.47507075602158 126.904 > 73 74 I 0.50000000000000 0.68234438294082 0.52492924397842 126.904 > 74 75 I 0.50000000000000 0.81765561705918 0.02492924397842 126.904 > 75 76 I 0.50000000000000 0.18234438294082 0.97507075602158 126.904 > 76 77 I 0.00000000000000 0.81765561705918 0.47507075602158 126.904 > 73 78 I 0.00000000000000 0.18234438294082 0.52492924397842 126.904 > 74 79 I 0.00000000000000 0.31765561705918 0.02492924397842 126.904 > 75 80 I 0.00000000000000 0.68234438294082 0.97507075602158 126.904 > 76 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.3577282 0.0000000 0.0000000 0.0000000 6.3130682 0.0000000 0.0000000 0.0000000 7.0384086 -------------------------- Born effective charges -------------------------- 1 Cu 0.6002189 -0.0000000 0.0000000 0.0000000 0.9168938 0.2613511 -0.0000000 0.4132391 -0.2902109 2 Cu 0.6002189 -0.0000000 0.0000000 0.0000000 0.9168938 -0.2613511 -0.0000000 -0.4132391 -0.2902109 3 Cu 0.6002189 -0.0000000 0.0000000 0.0000000 0.9168938 -0.2613511 -0.0000000 -0.4132391 -0.2902109 4 Cu 0.6002189 -0.0000000 0.0000000 0.0000000 0.9168938 0.2613511 -0.0000000 0.4132391 -0.2902109 5 P 1.2540808 -0.3231923 0.0281126 -0.4254262 0.6735381 0.2513106 -0.5638586 0.1655473 1.3424869 6 P 1.2540808 -0.3231923 -0.0281126 -0.4254262 0.6735381 -0.2513106 0.5638586 -0.1655473 1.3424869 7 P 1.2540808 0.3231923 0.0281126 0.4254262 0.6735381 -0.2513106 -0.5638586 -0.1655473 1.3424869 8 P 2.3455850 -0.8195066 0.0439532 -0.0931633 0.3064579 -0.2423816 0.0610697 -0.3110884 0.4904109 9 P 1.2540808 0.3231923 0.0281126 0.4254262 0.6735381 -0.2513106 -0.5638586 -0.1655473 1.3424869 10 P 2.3455850 0.8195066 -0.0439532 0.0931633 0.3064579 -0.2423816 -0.0610697 -0.3110884 0.4904109 11 P 1.2540808 -0.3231923 0.0281126 -0.4254262 0.6735381 0.2513106 -0.5638586 0.1655473 1.3424869 12 P 1.2540808 0.3231923 -0.0281126 0.4254262 0.6735381 0.2513106 0.5638586 0.1655473 1.3424869 13 P 2.3455850 -0.8195066 0.0439532 -0.0931633 0.3064579 -0.2423816 0.0610697 -0.3110884 0.4904109 14 P 2.3455850 -0.8195066 -0.0439532 -0.0931633 0.3064579 0.2423816 -0.0610697 0.3110884 0.4904109 15 P 1.2540808 0.3231923 -0.0281126 0.4254262 0.6735381 0.2513106 0.5638586 0.1655473 1.3424869 16 P 2.3455850 0.8195066 0.0439532 0.0931633 0.3064579 0.2423816 0.0610697 0.3110884 0.4904109 17 P 2.3455850 -0.8195066 -0.0439532 -0.0931633 0.3064579 0.2423816 -0.0610697 0.3110884 0.4904109 18 P 2.3455850 0.8195066 -0.0439532 0.0931633 0.3064579 -0.2423816 -0.0610697 -0.3110884 0.4904109 19 P 2.3455850 0.8195066 0.0439532 0.0931633 0.3064579 0.2423816 0.0610697 0.3110884 0.4904109 20 P 1.2540808 -0.3231923 -0.0281126 -0.4254262 0.6735381 -0.2513106 0.5638586 -0.1655473 1.3424869 21 Se -1.0478752 -0.0000000 0.0858531 0.0000000 0.0498445 0.0000000 -0.0196015 0.0000000 -0.6263340 22 Se -1.0478752 -0.0000000 -0.0858531 0.0000000 0.0498445 0.0000000 0.0196015 0.0000000 -0.6263340 23 Se -2.1951241 -0.0000000 0.0000000 0.0000000 -0.3286899 -0.0046954 -0.0000000 -0.1702774 -0.1897519 24 Se -1.3768126 0.0718681 0.4794850 -0.1457583 -0.5109687 -0.2080583 0.3715968 -0.2747642 -0.6647494 25 Se -1.3768126 -0.0718681 -0.4794850 0.1457583 -0.5109687 -0.2080583 -0.3715968 -0.2747642 -0.6647494 26 Se -2.1951241 -0.0000000 0.0000000 0.0000000 -0.3286899 -0.0046954 -0.0000000 -0.1702774 -0.1897519 27 Se -1.0478752 -0.0000000 -0.0858531 0.0000000 0.0498445 0.0000000 0.0196015 0.0000000 -0.6263340 28 Se -1.0478752 -0.0000000 0.0858531 0.0000000 0.0498445 0.0000000 -0.0196015 0.0000000 -0.6263340 29 Se -2.1951241 -0.0000000 0.0000000 0.0000000 -0.3286899 0.0046954 -0.0000000 0.1702774 -0.1897519 30 Se -1.3768126 -0.0718681 0.4794850 0.1457583 -0.5109687 0.2080583 0.3715968 0.2747642 -0.6647494 31 Se -1.3768126 -0.0718681 -0.4794850 0.1457583 -0.5109687 -0.2080583 -0.3715968 -0.2747642 -0.6647494 32 Se -1.3768126 0.0718681 -0.4794850 -0.1457583 -0.5109687 0.2080583 -0.3715968 0.2747642 -0.6647494 33 Se -2.1951241 -0.0000000 0.0000000 0.0000000 -0.3286899 0.0046954 -0.0000000 0.1702774 -0.1897519 34 Se -1.3768126 0.0718681 0.4794850 -0.1457583 -0.5109687 -0.2080583 0.3715968 -0.2747642 -0.6647494 35 Se -1.3768126 -0.0718681 0.4794850 0.1457583 -0.5109687 0.2080583 0.3715968 0.2747642 -0.6647494 36 Se -1.3768126 0.0718681 -0.4794850 -0.1457583 -0.5109687 0.2080583 -0.3715968 0.2747642 -0.6647494 37 I -1.8029260 -0.0000000 0.0000000 0.0000000 -1.5761029 -0.4146860 -0.0000000 -0.6707990 -1.2300001 38 I -1.8029260 -0.0000000 0.0000000 0.0000000 -1.5761029 -0.4146860 -0.0000000 -0.6707990 -1.2300001 39 I -1.8029260 -0.0000000 0.0000000 0.0000000 -1.5761029 0.4146860 -0.0000000 0.6707990 -1.2300001 40 I -1.8029260 -0.0000000 0.0000000 0.0000000 -1.5761029 0.4146860 -0.0000000 0.6707990 -1.2300001 ---------------------------------------------------------------------------- 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[ 9, 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[ 12, 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[ 41, 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[ 43, 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[ 44, 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[ 73, 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: -0.00000003 (yyy) -0.00000003 (yyy) -0.00000003 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yz) -0.00000000 (yz) 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 19:13:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 19:13:13]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmce (64) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.319558715000000 -5.932267640000000 0.000000000000000 b 7.319558715000000 5.932267640000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.325093290000003 Atomic positions (fractional): 1 Cu 0.90326854251891 0.90326854251891 0.50000000000000 63.546 2 Cu 0.59673145748109 0.59673145748109 0.00000000000000 63.546 3 Cu 0.40326854251891 0.40326854251891 0.00000000000000 63.546 4 Cu 0.09673145748108 0.09673145748108 0.50000000000000 63.546 5 P 0.27642799637575 0.35902258364697 0.14423249029632 30.974 6 P 0.77642799637575 0.85902258364697 0.35576750970368 30.974 7 P 0.14097741635303 0.22357200362425 0.35576750970368 30.974 8 P 0.73918684266460 0.04631037552663 0.24408014936313 30.974 9 P 0.85902258364697 0.77642799637575 0.64423249029632 30.974 10 P 0.04631037552663 0.73918684266460 0.75591985063687 30.974 11 P 0.72357200362425 0.64097741635303 0.85576750970368 30.974 12 P 0.35902258364697 0.27642799637575 0.85576750970368 30.974 13 P 0.26081315733540 0.95368962447337 0.75591985063687 30.974 14 P 0.76081315733540 0.45368962447337 0.74408014936313 30.974 15 P 0.64097741635303 0.72357200362425 0.14423249029632 30.974 16 P 0.54631037552663 0.23918684266460 0.74408014936313 30.974 17 P 0.23918684266460 0.54631037552663 0.25591985063687 30.974 18 P 0.95368962447337 0.26081315733540 0.24408014936313 30.974 19 P 0.45368962447337 0.76081315733540 0.25591985063687 30.974 20 P 0.22357200362425 0.14097741635303 0.64423249029632 30.974 21 Se 0.65892661503815 0.84107338496185 0.75000000000000 78.960 22 Se 0.84107338496185 0.65892661503815 0.25000000000000 78.960 23 Se 0.52349889475635 0.47650110524365 0.69497642679877 78.960 24 Se 0.95680058253087 0.64024798409730 0.90431467032908 78.960 25 Se 0.35975201590270 0.04319941746913 0.90431467032908 78.960 26 Se 0.47650110524365 0.52349889475635 0.30502357320123 78.960 27 Se 0.15892661503815 0.34107338496185 0.75000000000000 78.960 28 Se 0.34107338496185 0.15892661503815 0.25000000000000 78.960 29 Se 0.02349889475635 0.97650110524365 0.80502357320123 78.960 30 Se 0.14024798409730 0.45680058253087 0.40431467032909 78.960 31 Se 0.64024798409730 0.95680058253087 0.09568532967092 78.960 32 Se 0.45680058253087 0.14024798409730 0.59568532967092 78.960 33 Se 0.97650110524365 0.02349889475635 0.19497642679877 78.960 34 Se 0.04319941746913 0.35975201590270 0.09568532967092 78.960 35 Se 0.85975201590270 0.54319941746913 0.59568532967092 78.960 36 Se 0.54319941746913 0.85975201590270 0.40431467032909 78.960 37 I 0.18234438294082 0.81765561705918 0.47507075602158 126.904 38 I 0.81765561705918 0.18234438294082 0.52492924397842 126.904 39 I 0.68234438294082 0.31765561705918 0.02492924397842 126.904 40 I 0.31765561705918 0.68234438294082 0.97507075602158 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.639117430000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.864535280000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.325093290000003 Atomic positions (fractional): 1 Cu 0.90326854251891 0.00000000000000 0.50000000000000 63.546 > 1 2 Cu 0.59673145748109 0.00000000000000 0.00000000000000 63.546 > 2 3 Cu 0.40326854251891 0.00000000000000 0.00000000000000 63.546 > 3 4 Cu 0.09673145748108 0.00000000000000 0.50000000000000 63.546 > 4 5 Cu 0.40326854251891 0.50000000000000 0.50000000000000 63.546 > 1 6 Cu 0.09673145748108 0.50000000000000 0.00000000000000 63.546 > 2 7 Cu 0.90326854251891 0.50000000000000 0.00000000000000 63.546 > 3 8 Cu 0.59673145748109 0.50000000000000 0.50000000000000 63.546 > 4 9 P 0.31772529001136 0.04129729363561 0.14423249029632 30.974 > 9 10 P 0.81772529001136 0.04129729363561 0.35576750970368 30.974 > 10 11 P 0.18227470998864 0.04129729363561 0.35576750970368 30.974 > 11 12 P 0.39274860909561 0.65356176643101 0.24408014936313 30.974 > 12 13 P 0.81772529001136 0.95870270636439 0.64423249029632 30.974 > 13 14 P 0.39274860909561 0.34643823356899 0.75591985063687 30.974 > 14 15 P 0.68227470998864 0.95870270636439 0.85576750970368 30.974 > 15 16 P 0.31772529001136 0.95870270636439 0.85576750970368 30.974 > 16 17 P 0.60725139090438 0.34643823356899 0.75591985063687 30.974 > 17 18 P 0.60725139090438 0.84643823356899 0.74408014936313 30.974 > 18 19 P 0.68227470998864 0.04129729363561 0.14423249029632 30.974 > 19 20 P 0.39274860909561 0.84643823356899 0.74408014936313 30.974 > 20 21 P 0.39274860909561 0.15356176643101 0.25591985063687 30.974 > 21 22 P 0.60725139090438 0.65356176643101 0.24408014936313 30.974 > 22 23 P 0.60725139090438 0.15356176643101 0.25591985063687 30.974 > 23 24 P 0.18227470998864 0.95870270636439 0.64423249029632 30.974 > 24 25 P 0.81772529001136 0.54129729363561 0.14423249029632 30.974 > 9 26 P 0.31772529001136 0.54129729363561 0.35576750970368 30.974 > 10 27 P 0.68227470998864 0.54129729363561 0.35576750970368 30.974 > 11 28 P 0.89274860909562 0.15356176643101 0.24408014936313 30.974 > 12 29 P 0.31772529001136 0.45870270636439 0.64423249029632 30.974 > 13 30 P 0.89274860909562 0.84643823356899 0.75591985063687 30.974 > 14 31 P 0.18227470998864 0.45870270636439 0.85576750970368 30.974 > 15 32 P 0.81772529001136 0.45870270636439 0.85576750970368 30.974 > 16 33 P 0.10725139090438 0.84643823356899 0.75591985063687 30.974 > 17 34 P 0.10725139090438 0.34643823356899 0.74408014936313 30.974 > 18 35 P 0.18227470998864 0.54129729363561 0.14423249029632 30.974 > 19 36 P 0.89274860909562 0.34643823356899 0.74408014936313 30.974 > 20 37 P 0.89274860909562 0.65356176643101 0.25591985063687 30.974 > 21 38 P 0.10725139090438 0.15356176643101 0.24408014936313 30.974 > 22 39 P 0.10725139090438 0.65356176643101 0.25591985063687 30.974 > 23 40 P 0.68227470998864 0.45870270636439 0.64423249029632 30.974 > 24 41 Se 0.75000000000000 0.09107338496185 0.75000000000000 78.960 > 41 42 Se 0.75000000000000 0.90892661503815 0.25000000000000 78.960 > 42 43 Se 0.50000000000000 0.97650110524365 0.69497642679877 78.960 > 43 44 Se 0.79852428331409 0.84172370078321 0.90431467032908 78.960 > 44 45 Se 0.20147571668591 0.84172370078321 0.90431467032908 78.960 > 45 46 Se 0.50000000000000 0.02349889475635 0.30502357320123 78.960 > 46 47 Se 0.25000000000000 0.09107338496185 0.75000000000000 78.960 > 47 48 Se 0.25000000000000 0.90892661503815 0.25000000000000 78.960 > 48 49 Se 0.50000000000000 0.47650110524365 0.80502357320123 78.960 > 49 50 Se 0.29852428331409 0.15827629921679 0.40431467032909 78.960 > 50 51 Se 0.79852428331409 0.15827629921679 0.09568532967092 78.960 > 51 52 Se 0.29852428331409 0.84172370078321 0.59568532967092 78.960 > 52 53 Se 0.50000000000000 0.52349889475635 0.19497642679877 78.960 > 53 54 Se 0.20147571668591 0.15827629921679 0.09568532967092 78.960 > 54 55 Se 0.70147571668591 0.84172370078321 0.59568532967092 78.960 > 55 56 Se 0.70147571668591 0.15827629921679 0.40431467032909 78.960 > 56 57 Se 0.25000000000000 0.59107338496185 0.75000000000000 78.960 > 41 58 Se 0.25000000000000 0.40892661503815 0.25000000000000 78.960 > 42 59 Se 0.00000000000000 0.47650110524365 0.69497642679877 78.960 > 43 60 Se 0.29852428331409 0.34172370078321 0.90431467032908 78.960 > 44 61 Se 0.70147571668591 0.34172370078321 0.90431467032908 78.960 > 45 62 Se 0.00000000000000 0.52349889475635 0.30502357320123 78.960 > 46 63 Se 0.75000000000000 0.59107338496185 0.75000000000000 78.960 > 47 64 Se 0.75000000000000 0.40892661503815 0.25000000000000 78.960 > 48 65 Se 0.00000000000000 0.97650110524365 0.80502357320123 78.960 > 49 66 Se 0.79852428331409 0.65827629921679 0.40431467032909 78.960 > 50 67 Se 0.29852428331409 0.65827629921679 0.09568532967092 78.960 > 51 68 Se 0.79852428331409 0.34172370078321 0.59568532967092 78.960 > 52 69 Se 0.00000000000000 0.02349889475635 0.19497642679877 78.960 > 53 70 Se 0.70147571668591 0.65827629921679 0.09568532967092 78.960 > 54 71 Se 0.20147571668591 0.34172370078321 0.59568532967092 78.960 > 55 72 Se 0.20147571668591 0.65827629921679 0.40431467032909 78.960 > 56 73 I 0.50000000000000 0.31765561705918 0.47507075602158 126.904 > 73 74 I 0.50000000000000 0.68234438294082 0.52492924397842 126.904 > 74 75 I 0.50000000000000 0.81765561705918 0.02492924397842 126.904 > 75 76 I 0.50000000000000 0.18234438294082 0.97507075602158 126.904 > 76 77 I 0.00000000000000 0.81765561705918 0.47507075602158 126.904 > 73 78 I 0.00000000000000 0.18234438294082 0.52492924397842 126.904 > 74 79 I 0.00000000000000 0.31765561705918 0.02492924397842 126.904 > 75 80 I 0.00000000000000 0.68234438294082 0.97507075602158 126.904 > 76 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 9.3577282 0.0000000 0.0000000 0.0000000 6.3130682 0.0000000 0.0000000 0.0000000 7.0384086 -------------------------- Born effective charges -------------------------- 1 Cu 0.6002189 -0.0000000 0.0000000 0.0000000 0.9168938 0.2613511 -0.0000000 0.4132391 -0.2902109 2 Cu 0.6002189 -0.0000000 0.0000000 0.0000000 0.9168938 -0.2613511 -0.0000000 -0.4132391 -0.2902109 3 Cu 0.6002189 -0.0000000 0.0000000 0.0000000 0.9168938 -0.2613511 -0.0000000 -0.4132391 -0.2902109 4 Cu 0.6002189 -0.0000000 0.0000000 0.0000000 0.9168938 0.2613511 -0.0000000 0.4132391 -0.2902109 5 P 1.2540808 -0.3231923 0.0281126 -0.4254262 0.6735381 0.2513106 -0.5638586 0.1655473 1.3424869 6 P 1.2540808 -0.3231923 -0.0281126 -0.4254262 0.6735381 -0.2513106 0.5638586 -0.1655473 1.3424869 7 P 1.2540808 0.3231923 0.0281126 0.4254262 0.6735381 -0.2513106 -0.5638586 -0.1655473 1.3424869 8 P 2.3455850 -0.8195066 0.0439532 -0.0931633 0.3064579 -0.2423816 0.0610697 -0.3110884 0.4904109 9 P 1.2540808 0.3231923 0.0281126 0.4254262 0.6735381 -0.2513106 -0.5638586 -0.1655473 1.3424869 10 P 2.3455850 0.8195066 -0.0439532 0.0931633 0.3064579 -0.2423816 -0.0610697 -0.3110884 0.4904109 11 P 1.2540808 -0.3231923 0.0281126 -0.4254262 0.6735381 0.2513106 -0.5638586 0.1655473 1.3424869 12 P 1.2540808 0.3231923 -0.0281126 0.4254262 0.6735381 0.2513106 0.5638586 0.1655473 1.3424869 13 P 2.3455850 -0.8195066 0.0439532 -0.0931633 0.3064579 -0.2423816 0.0610697 -0.3110884 0.4904109 14 P 2.3455850 -0.8195066 -0.0439532 -0.0931633 0.3064579 0.2423816 -0.0610697 0.3110884 0.4904109 15 P 1.2540808 0.3231923 -0.0281126 0.4254262 0.6735381 0.2513106 0.5638586 0.1655473 1.3424869 16 P 2.3455850 0.8195066 0.0439532 0.0931633 0.3064579 0.2423816 0.0610697 0.3110884 0.4904109 17 P 2.3455850 -0.8195066 -0.0439532 -0.0931633 0.3064579 0.2423816 -0.0610697 0.3110884 0.4904109 18 P 2.3455850 0.8195066 -0.0439532 0.0931633 0.3064579 -0.2423816 -0.0610697 -0.3110884 0.4904109 19 P 2.3455850 0.8195066 0.0439532 0.0931633 0.3064579 0.2423816 0.0610697 0.3110884 0.4904109 20 P 1.2540808 -0.3231923 -0.0281126 -0.4254262 0.6735381 -0.2513106 0.5638586 -0.1655473 1.3424869 21 Se -1.0478752 -0.0000000 0.0858531 0.0000000 0.0498445 0.0000000 -0.0196015 0.0000000 -0.6263340 22 Se -1.0478752 -0.0000000 -0.0858531 0.0000000 0.0498445 0.0000000 0.0196015 0.0000000 -0.6263340 23 Se -2.1951241 -0.0000000 0.0000000 0.0000000 -0.3286899 -0.0046954 -0.0000000 -0.1702774 -0.1897519 24 Se -1.3768126 0.0718681 0.4794850 -0.1457583 -0.5109687 -0.2080583 0.3715968 -0.2747642 -0.6647494 25 Se -1.3768126 -0.0718681 -0.4794850 0.1457583 -0.5109687 -0.2080583 -0.3715968 -0.2747642 -0.6647494 26 Se -2.1951241 -0.0000000 0.0000000 0.0000000 -0.3286899 -0.0046954 -0.0000000 -0.1702774 -0.1897519 27 Se -1.0478752 -0.0000000 -0.0858531 0.0000000 0.0498445 0.0000000 0.0196015 0.0000000 -0.6263340 28 Se -1.0478752 -0.0000000 0.0858531 0.0000000 0.0498445 0.0000000 -0.0196015 0.0000000 -0.6263340 29 Se -2.1951241 -0.0000000 0.0000000 0.0000000 -0.3286899 0.0046954 -0.0000000 0.1702774 -0.1897519 30 Se -1.3768126 -0.0718681 0.4794850 0.1457583 -0.5109687 0.2080583 0.3715968 0.2747642 -0.6647494 31 Se -1.3768126 -0.0718681 -0.4794850 0.1457583 -0.5109687 -0.2080583 -0.3715968 -0.2747642 -0.6647494 32 Se -1.3768126 0.0718681 -0.4794850 -0.1457583 -0.5109687 0.2080583 -0.3715968 0.2747642 -0.6647494 33 Se -2.1951241 -0.0000000 0.0000000 0.0000000 -0.3286899 0.0046954 -0.0000000 0.1702774 -0.1897519 34 Se -1.3768126 0.0718681 0.4794850 -0.1457583 -0.5109687 -0.2080583 0.3715968 -0.2747642 -0.6647494 35 Se -1.3768126 -0.0718681 0.4794850 0.1457583 -0.5109687 0.2080583 0.3715968 0.2747642 -0.6647494 36 Se -1.3768126 0.0718681 -0.4794850 -0.1457583 -0.5109687 0.2080583 -0.3715968 0.2747642 -0.6647494 37 I -1.8029260 -0.0000000 0.0000000 0.0000000 -1.5761029 -0.4146860 -0.0000000 -0.6707990 -1.2300001 38 I -1.8029260 -0.0000000 0.0000000 0.0000000 -1.5761029 -0.4146860 -0.0000000 -0.6707990 -1.2300001 39 I -1.8029260 -0.0000000 0.0000000 0.0000000 -1.5761029 0.4146860 -0.0000000 0.6707990 -1.2300001 40 I -1.8029260 -0.0000000 0.0000000 0.0000000 -1.5761029 0.4146860 -0.0000000 0.6707990 -1.2300001 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000003 (yyy) -0.00000003 (yyy) -0.00000003 (yyy) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 5 5 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.41, Number of G-points: 295, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/27) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 27 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 0.741 ( 0.000 0.000 0.000) 0.000 0.782 ( 0.000 0.000 0.000) 0.000 0.833 ( 0.000 0.000 0.000) 0.000 0.913 ( 0.000 0.000 0.000) 0.000 0.991 ( 0.000 0.000 0.000) 0.000 1.016 ( 0.000 0.000 0.000) 0.000 1.104 ( 0.000 0.000 0.000) 0.000 1.288 ( 0.000 0.000 0.000) 0.000 1.291 ( 0.000 0.000 0.000) 0.000 1.292 ( 0.000 0.000 0.000) 0.000 1.410 ( 0.000 0.000 0.000) 0.000 1.442 ( 0.000 0.000 0.000) 0.000 1.467 ( 0.000 0.000 0.000) 0.000 1.530 ( 0.000 0.000 0.000) 0.000 1.565 ( 0.000 0.000 0.000) 0.000 1.658 ( 0.000 0.000 0.000) 0.000 1.678 ( 0.000 0.000 0.000) 0.000 1.749 ( 0.000 0.000 0.000) 0.000 1.890 ( 0.000 0.000 0.000) 0.000 1.926 ( 0.000 0.000 0.000) 0.000 1.951 ( 0.000 0.000 0.000) 0.000 2.042 ( 0.000 0.000 0.000) 0.000 2.063 ( 0.000 0.000 0.000) 0.000 2.064 ( 0.000 0.000 0.000) 0.000 2.115 ( 0.000 0.000 0.000) 0.000 2.130 ( 0.000 0.000 0.000) 0.000 2.166 ( 0.000 0.000 0.000) 0.000 2.217 ( 0.000 0.000 0.000) 0.000 2.352 ( 0.000 0.000 0.000) 0.000 2.381 ( 0.000 0.000 0.000) 0.000 2.392 ( 0.000 0.000 0.000) 0.000 2.405 ( 0.000 0.000 0.000) 0.000 2.605 ( 0.000 0.000 0.000) 0.000 2.610 ( 0.000 0.000 0.000) 0.000 2.613 ( 0.000 0.000 0.000) 0.000 2.731 ( 0.000 0.000 0.000) 0.000 2.844 ( 0.000 0.000 0.000) 0.000 2.971 ( 0.000 0.000 0.000) 0.000 3.035 ( 0.000 0.000 0.000) 0.000 3.080 ( 0.000 0.000 0.000) 0.000 3.144 ( 0.000 0.000 0.000) 0.000 3.194 ( 0.000 0.000 0.000) 0.000 3.356 ( 0.000 0.000 0.000) 0.000 3.443 ( 0.000 0.000 0.000) 0.000 3.528 ( 0.000 0.000 0.000) 0.000 3.658 ( 0.000 0.000 0.000) 0.000 3.697 ( 0.000 0.000 0.000) 0.000 3.809 ( 0.000 0.000 0.000) 0.000 3.838 ( 0.000 0.000 0.000) 0.000 3.868 ( 0.000 0.000 0.000) 0.000 3.967 ( 0.000 0.000 0.000) 0.000 4.046 ( 0.000 0.000 0.000) 0.000 4.071 ( 0.000 0.000 0.000) 0.000 4.179 ( 0.000 0.000 0.000) 0.000 4.274 ( 0.000 0.000 0.000) 0.000 4.280 ( 0.000 0.000 0.000) 0.000 4.441 ( 0.000 0.000 0.000) 0.000 4.501 ( 0.000 0.000 0.000) 0.000 4.520 ( 0.000 0.000 0.000) 0.000 4.705 ( 0.000 0.000 0.000) 0.000 4.769 ( 0.000 0.000 0.000) 0.000 4.818 ( 0.000 0.000 0.000) 0.000 4.869 ( 0.000 0.000 0.000) 0.000 4.956 ( 0.000 0.000 0.000) 0.000 4.971 ( 0.000 0.000 0.000) 0.000 5.055 ( 0.000 0.000 0.000) 0.000 5.080 ( 0.000 0.000 0.000) 0.000 5.162 ( 0.000 0.000 0.000) 0.000 5.209 ( 0.000 0.000 0.000) 0.000 6.779 ( 0.000 0.000 0.000) 0.000 6.832 ( 0.000 0.000 0.000) 0.000 6.970 ( 0.000 0.000 0.000) 0.000 7.022 ( 0.000 0.000 0.000) 0.000 7.130 ( 0.000 0.000 0.000) 0.000 7.189 ( 0.000 0.000 0.000) 0.000 7.238 ( 0.000 0.000 0.000) 0.000 7.249 ( 0.000 0.000 0.000) 0.000 9.280 ( 0.000 0.000 0.000) 0.000 9.298 ( 0.000 0.000 0.000) 0.000 9.435 ( 0.000 0.000 0.000) 0.000 9.457 ( 0.000 0.000 0.000) 0.000 9.661 ( 0.000 0.000 0.000) 0.000 9.669 ( 0.000 0.000 0.000) 0.000 9.733 ( 0.000 0.000 0.000) 0.000 9.805 ( 0.000 0.000 0.000) 0.000 9.824 ( 0.000 0.000 0.000) 0.000 9.863 ( 0.000 0.000 0.000) 0.000 9.885 ( 0.000 0.000 0.000) 0.000 9.890 ( 0.000 0.000 0.000) 0.000 10.374 ( 0.000 0.000 0.000) 0.000 10.441 ( 0.000 0.000 0.000) 0.000 10.790 ( 0.000 0.000 0.000) 0.000 10.884 ( 0.000 0.000 0.000) 0.000 10.980 ( 0.000 0.000 0.000) 0.000 11.134 ( 0.000 0.000 0.000) 0.000 11.191 ( 0.000 0.000 0.000) 0.000 11.237 ( 0.000 0.000 0.000) 0.000 11.302 ( 0.000 0.000 0.000) 0.000 11.338 ( 0.000 0.000 0.000) 0.000 11.342 ( 0.000 0.000 0.000) 0.000 11.371 ( 0.000 0.000 0.000) 0.000 11.463 ( 0.000 0.000 0.000) 0.000 11.556 ( 0.000 0.000 0.000) 0.000 11.629 ( 0.000 0.000 0.000) 0.000 11.650 ( 0.000 0.000 0.000) 0.000 12.212 ( 0.000 0.000 0.000) 0.000 12.238 ( 0.000 0.000 0.000) 0.000 12.516 ( 0.000 0.000 0.000) 0.000 12.576 ( 0.000 0.000 0.000) 0.000 12.873 ( 0.000 0.000 0.000) 0.000 12.883 ( 0.000 0.000 0.000) 0.000 13.007 ( 0.000 0.000 0.000) 0.000 13.011 ( 0.000 0.000 0.000) 0.000 13.127 ( 0.000 0.000 0.000) 0.000 13.213 ( 0.000 0.000 0.000) 0.000 13.263 ( 0.000 0.000 0.000) 0.000 13.367 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/27) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.228 ( 8.142 -7.811 0.000) 11.283 0.375 ( 15.644 -9.010 0.000) 18.053 0.594 ( 29.738 -6.064 0.000) 30.349 0.817 ( 5.851 -4.136 0.000) 7.165 0.856 ( -3.908 -2.095 0.000) 4.434 0.896 ( 6.938 -6.123 0.000) 9.254 0.935 ( 2.779 0.327 0.000) 2.798 0.969 ( 0.992 -1.627 0.000) 1.906 1.077 ( 4.971 -0.283 0.000) 4.980 1.129 ( 1.716 -1.982 0.000) 2.622 1.276 ( -1.015 -0.041 0.000) 1.015 1.277 ( -0.752 1.271 0.000) 1.477 1.359 ( -1.844 1.665 0.000) 2.484 1.425 ( 9.906 -0.313 0.000) 9.911 1.429 ( 3.324 1.430 0.000) 3.619 1.472 ( -1.411 -0.896 0.000) 1.672 1.498 ( 0.012 2.988 0.000) 2.988 1.587 ( 2.311 0.136 0.000) 2.315 1.657 ( 0.672 0.982 0.000) 1.190 1.713 ( 9.789 1.632 0.000) 9.924 1.731 ( -3.829 -0.893 0.000) 3.932 1.884 ( 0.482 1.613 0.000) 1.684 1.902 ( -7.111 0.046 0.000) 7.111 1.954 ( 3.424 -0.144 0.000) 3.427 2.025 ( -3.434 0.591 0.000) 3.484 2.061 ( -0.828 0.955 0.000) 1.264 2.072 ( -0.334 -0.961 0.000) 1.017 2.085 ( -1.317 -0.777 0.000) 1.529 2.107 ( -4.990 1.996 0.000) 5.375 2.171 ( 5.747 0.737 0.000) 5.794 2.272 ( 4.579 -0.664 0.000) 4.627 2.303 ( -9.207 1.159 0.000) 9.280 2.326 ( -5.441 1.553 0.000) 5.658 2.361 ( -2.958 -1.058 0.000) 3.141 2.392 ( -2.389 -0.500 0.000) 2.441 2.529 ( -8.219 0.540 0.000) 8.236 2.563 ( -3.067 1.765 0.000) 3.538 2.583 ( -4.303 -1.103 0.000) 4.442 2.768 ( 0.739 -0.666 0.000) 0.995 2.926 ( 7.761 1.803 0.000) 7.967 2.962 ( 1.580 1.140 0.000) 1.948 2.992 ( -7.274 -1.435 0.000) 7.415 3.009 ( -11.632 -0.256 0.000) 11.635 3.175 ( 4.747 -0.373 0.000) 4.762 3.220 ( 6.901 -2.160 0.000) 7.232 3.367 ( -8.937 0.299 0.000) 8.942 3.495 ( 10.497 -1.366 0.000) 10.586 3.504 ( -3.246 0.868 0.000) 3.360 3.621 ( -3.954 1.096 0.000) 4.104 3.700 ( 4.119 1.587 0.000) 4.415 3.787 ( -1.255 1.382 0.000) 1.866 3.835 ( -2.042 -0.857 0.000) 2.214 3.877 ( 1.083 -0.408 0.000) 1.157 4.001 ( -2.991 0.756 0.000) 3.085 4.046 ( 8.115 -0.001 0.000) 8.115 4.109 ( 4.241 0.966 0.000) 4.349 4.205 ( -0.172 0.503 0.000) 0.532 4.234 ( -4.702 -0.976 0.000) 4.802 4.335 ( 3.846 -1.326 0.000) 4.069 4.445 ( 2.572 0.754 0.000) 2.680 4.482 ( -3.137 -0.483 0.000) 3.173 4.563 ( 4.303 -0.764 0.000) 4.371 4.679 ( -3.899 -0.376 0.000) 3.917 4.783 ( -1.987 0.178 0.000) 1.995 4.809 ( 1.242 -1.211 0.000) 1.735 4.925 ( 0.839 -1.775 0.000) 1.963 4.953 ( -0.876 0.282 0.000) 0.920 4.975 ( 1.258 0.052 0.000) 1.259 5.059 ( 0.394 -0.010 0.000) 0.394 5.082 ( 0.400 -0.226 0.000) 0.459 5.157 ( -2.261 0.524 0.000) 2.321 5.194 ( -2.584 -0.286 0.000) 2.599 6.797 ( 1.202 -1.096 0.000) 1.627 6.870 ( 2.571 0.075 0.000) 2.572 6.953 ( -1.554 0.716 0.000) 1.711 7.008 ( -1.623 0.303 0.000) 1.651 7.130 ( 1.394 0.954 0.000) 1.689 7.202 ( 2.760 0.843 0.000) 2.886 7.220 ( -2.070 0.442 0.000) 2.117 7.252 ( -1.419 -1.273 0.000) 1.906 9.310 ( 1.673 -0.123 0.000) 1.678 9.314 ( 2.218 0.006 0.000) 2.218 9.424 ( -1.588 0.127 0.000) 1.593 9.443 ( -1.929 0.083 0.000) 1.931 9.687 ( 2.595 0.246 0.000) 2.607 9.735 ( -0.984 -0.936 0.000) 1.358 9.808 ( 1.164 0.323 0.000) 1.208 9.821 ( -0.607 -0.521 0.000) 0.800 9.858 ( -0.533 0.118 0.000) 0.546 9.883 ( -0.147 0.133 0.000) 0.198 9.896 ( -0.989 -1.231 0.000) 1.579 9.896 ( 15.927 13.373 0.000) 20.797 10.379 ( 0.396 -0.293 0.000) 0.492 10.433 ( -0.547 0.420 0.000) 0.689 10.804 ( 1.712 0.663 0.000) 1.836 10.873 ( -1.347 0.116 0.000) 1.352 10.998 ( 0.460 -1.697 0.000) 1.758 11.153 ( 0.665 -1.579 0.000) 1.714 11.166 ( -1.135 1.776 0.000) 2.107 11.240 ( 0.062 -0.406 0.000) 0.411 11.303 ( -1.045 0.933 0.000) 1.401 11.316 ( -1.329 0.540 0.000) 1.434 11.354 ( 0.845 -0.977 0.000) 1.292 11.392 ( 2.171 0.400 0.000) 2.208 11.477 ( 0.688 0.228 0.000) 0.725 11.557 ( 0.747 0.411 0.000) 0.853 11.607 ( -2.715 0.322 0.000) 2.734 11.634 ( -2.064 0.116 0.000) 2.068 12.211 ( 0.078 0.214 0.000) 0.228 12.229 ( -0.455 0.561 0.000) 0.723 12.525 ( 1.473 0.101 0.000) 1.476 12.577 ( -0.931 -0.693 0.000) 1.160 12.869 ( -0.425 0.044 0.000) 0.427 12.876 ( -0.281 0.471 0.000) 0.548 13.012 ( 0.376 -0.080 0.000) 0.384 13.016 ( -0.161 -0.536 0.000) 0.560 13.142 ( 1.672 -0.399 0.000) 1.718 13.226 ( 1.726 -0.133 0.000) 1.731 13.252 ( -1.259 0.280 0.000) 1.290 13.351 ( -1.796 0.404 0.000) 1.841 ======================= Grid point 2 (3/27) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.477 ( 8.324 -7.827 0.000) 11.426 0.661 ( 2.907 1.135 0.000) 3.121 0.792 ( 1.819 -4.522 0.000) 4.874 0.874 ( 4.581 -4.812 0.000) 6.644 0.975 ( -1.380 1.601 0.000) 2.114 0.976 ( 2.416 3.651 0.000) 4.378 1.036 ( 1.744 -3.462 0.000) 3.877 1.070 ( 3.874 -0.408 0.000) 3.895 1.145 ( 2.983 -1.912 0.000) 3.543 1.203 ( -1.094 0.954 0.000) 1.452 1.288 ( 10.892 -3.442 0.000) 11.423 1.302 ( 2.576 -1.517 0.000) 2.989 1.306 ( 2.084 -0.171 0.000) 2.091 1.377 ( -2.960 3.308 0.000) 4.439 1.439 ( -1.311 0.270 0.000) 1.339 1.497 ( 2.705 1.343 0.000) 3.020 1.546 ( 3.590 -1.941 0.000) 4.082 1.628 ( 2.491 0.888 0.000) 2.645 1.671 ( -4.773 0.732 0.000) 4.828 1.733 ( -15.337 1.919 0.000) 15.456 1.761 ( 14.972 -0.919 0.000) 15.000 1.866 ( 14.716 0.547 0.000) 14.726 1.899 ( 6.536 1.054 0.000) 6.621 1.941 ( -7.876 0.894 0.000) 7.927 1.990 ( -0.645 -1.763 0.000) 1.878 2.002 ( -5.882 0.962 0.000) 5.960 2.014 ( -1.040 3.073 0.000) 3.245 2.090 ( 2.672 -1.030 0.000) 2.864 2.092 ( -15.840 0.176 0.000) 15.841 2.152 ( 7.112 -0.948 0.000) 7.175 2.176 ( -6.137 1.562 0.000) 6.333 2.281 ( -4.500 0.159 0.000) 4.503 2.305 ( 1.543 0.184 0.000) 1.554 2.335 ( 3.337 0.040 0.000) 3.337 2.368 ( -2.459 -1.027 0.000) 2.665 2.408 ( -8.098 0.191 0.000) 8.100 2.522 ( 2.321 2.178 0.000) 3.183 2.541 ( -5.009 -1.883 0.000) 5.351 2.794 ( 3.745 0.784 0.000) 3.826 2.863 ( -8.984 -0.853 0.000) 9.025 2.927 ( 1.694 2.214 0.000) 2.788 2.936 ( -5.438 -2.264 0.000) 5.891 3.051 ( 10.041 0.948 0.000) 10.086 3.180 ( -9.119 -0.025 0.000) 9.119 3.316 ( 5.427 -1.082 0.000) 5.534 3.372 ( 8.765 -2.154 0.000) 9.026 3.422 ( -5.562 1.475 0.000) 5.755 3.518 ( -7.165 1.903 0.000) 7.413 3.640 ( 6.677 -1.570 0.000) 6.859 3.732 ( -3.289 1.516 0.000) 3.622 3.751 ( 5.394 0.772 0.000) 5.449 3.806 ( -4.004 -0.601 0.000) 4.049 3.909 ( 1.848 -0.810 0.000) 2.018 3.952 ( -2.293 0.872 0.000) 2.453 4.137 ( 5.746 0.829 0.000) 5.806 4.147 ( 4.592 1.736 0.000) 4.909 4.186 ( -3.114 -0.888 0.000) 3.239 4.188 ( -4.794 -1.487 0.000) 5.020 4.398 ( 3.906 0.485 0.000) 3.936 4.441 ( -4.335 -0.901 0.000) 4.427 4.511 ( 6.701 -0.699 0.000) 6.738 4.613 ( -6.396 -0.012 0.000) 6.396 4.644 ( 5.600 -0.541 0.000) 5.626 4.725 ( -5.086 0.253 0.000) 5.092 4.866 ( 2.979 -1.229 0.000) 3.222 4.921 ( -2.124 0.937 0.000) 2.321 4.966 ( 1.148 -1.259 0.000) 1.704 4.989 ( 0.707 0.708 0.000) 1.000 5.069 ( 0.542 -1.000 0.000) 1.137 5.107 ( 2.269 -0.469 0.000) 2.317 5.110 ( -1.793 1.499 0.000) 2.337 5.152 ( -3.215 0.249 0.000) 3.225 6.845 ( 2.072 -1.733 0.000) 2.701 6.905 ( -2.371 1.586 0.000) 2.853 6.916 ( 2.703 -0.987 0.000) 2.878 6.969 ( -2.505 0.875 0.000) 2.654 7.143 ( 2.545 0.608 0.000) 2.617 7.178 ( -2.911 0.184 0.000) 2.917 7.229 ( 3.722 1.430 0.000) 3.987 7.248 ( -2.884 -1.686 0.000) 3.341 9.344 ( 2.578 -0.417 0.000) 2.612 9.354 ( 3.109 -0.368 0.000) 3.131 9.389 ( -2.694 0.377 0.000) 2.720 9.404 ( -3.081 0.320 0.000) 3.097 9.718 ( 2.975 0.849 0.000) 3.094 9.734 ( -2.022 -1.261 0.000) 2.383 9.820 ( 0.840 -0.054 0.000) 0.842 9.827 ( -0.622 -0.668 0.000) 0.913 9.854 ( -1.316 -1.504 0.000) 1.998 9.872 ( 2.266 3.022 0.000) 3.777 9.892 ( 4.571 3.556 0.000) 5.791 9.897 ( -2.284 -1.562 0.000) 2.767 10.394 ( 0.717 -0.530 0.000) 0.892 10.414 ( -0.808 0.607 0.000) 1.011 10.822 ( 2.035 0.310 0.000) 2.059 10.848 ( -2.051 -0.040 0.000) 2.052 11.047 ( 0.982 -2.713 0.000) 2.885 11.110 ( -1.291 2.722 0.000) 3.013 11.200 ( 1.068 -2.428 0.000) 2.652 11.256 ( 0.697 -0.908 0.000) 1.145 11.257 ( -1.477 2.038 0.000) 2.517 11.287 ( -0.976 1.248 0.000) 1.585 11.385 ( 0.499 -1.325 0.000) 1.416 11.403 ( 0.940 0.983 0.000) 1.360 11.500 ( 3.295 0.215 0.000) 3.302 11.553 ( -4.052 0.232 0.000) 4.059 11.567 ( 2.091 0.505 0.000) 2.151 11.597 ( -2.925 -0.133 0.000) 2.928 12.209 ( 0.203 0.138 0.000) 0.245 12.214 ( -0.408 0.299 0.000) 0.506 12.548 ( 2.190 0.303 0.000) 2.211 12.570 ( -1.888 -0.623 0.000) 1.989 12.864 ( -0.389 -0.135 0.000) 0.412 12.865 ( 0.008 0.405 0.000) 0.405 13.018 ( 0.461 0.073 0.000) 0.467 13.020 ( -0.405 -0.390 0.000) 0.562 13.180 ( 2.391 -0.619 0.000) 2.469 13.222 ( -2.115 0.509 0.000) 2.175 13.262 ( 2.825 -0.343 0.000) 2.846 13.310 ( -2.876 0.524 0.000) 2.924 ======================= Grid point 6 (4/27) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.334 ( 13.272 0.000 0.000) 13.272 0.558 ( 18.902 0.000 0.000) 18.902 0.851 ( 2.614 0.000 0.000) 2.614 0.864 ( 4.702 0.000 0.000) 4.702 0.864 ( 10.920 0.000 0.000) 10.920 0.923 ( -0.456 -0.000 0.000) 0.456 1.032 ( 7.058 0.000 0.000) 7.058 1.102 ( 28.966 0.000 0.000) 28.966 1.147 ( 2.266 0.000 0.000) 2.266 1.160 ( 6.362 0.000 0.000) 6.362 1.258 ( -1.273 -0.000 0.000) 1.273 1.290 ( 1.462 0.000 0.000) 1.462 1.304 ( -5.085 -0.000 0.000) 5.085 1.435 ( -2.320 -0.000 0.000) 2.320 1.454 ( -2.753 -0.000 0.000) 2.753 1.520 ( -1.123 -0.000 0.000) 1.123 1.528 ( -1.200 -0.000 0.000) 1.200 1.646 ( 4.344 0.000 0.000) 4.344 1.663 ( -3.272 -0.000 0.000) 3.272 1.745 ( 14.477 0.000 0.000) 14.477 1.764 ( -12.194 -0.000 0.000) 12.194 1.871 ( 9.615 0.000 0.000) 9.615 1.938 ( -4.296 -0.000 0.000) 4.296 1.939 ( 7.070 0.000 0.000) 7.070 1.962 ( -6.701 -0.000 0.000) 6.701 2.035 ( -6.275 -0.000 0.000) 6.275 2.060 ( -4.214 -0.000 0.000) 4.214 2.093 ( 5.835 0.000 0.000) 5.835 2.096 ( 3.912 0.000 0.000) 3.912 2.099 ( -18.272 -0.000 0.000) 18.272 2.234 ( -9.760 -0.000 0.000) 9.760 2.259 ( -2.250 -0.000 0.000) 2.250 2.290 ( 0.970 0.000 0.000) 0.970 2.345 ( 4.734 0.000 0.000) 4.734 2.364 ( 0.370 0.000 0.000) 0.370 2.412 ( -7.922 -0.000 0.000) 7.922 2.501 ( -5.433 -0.000 0.000) 5.433 2.567 ( 0.858 0.000 0.000) 0.858 2.800 ( 4.720 0.000 0.000) 4.720 2.851 ( -8.712 -0.000 0.000) 8.712 2.880 ( -6.143 -0.000 0.000) 6.143 2.969 ( 1.437 0.000 0.000) 1.437 3.080 ( 9.096 0.000 0.000) 9.096 3.195 ( -10.111 -0.000 0.000) 10.111 3.288 ( 8.025 0.000 0.000) 8.025 3.324 ( 6.684 0.000 0.000) 6.684 3.449 ( -5.786 -0.000 0.000) 5.786 3.553 ( -7.343 -0.000 0.000) 7.343 3.608 ( 7.109 0.000 0.000) 7.109 3.769 ( 4.320 0.000 0.000) 4.320 3.777 ( -2.665 -0.000 0.000) 2.665 3.777 ( -4.605 -0.000 0.000) 4.605 3.887 ( 1.358 0.000 0.000) 1.358 3.965 ( -3.075 -0.000 0.000) 3.075 4.154 ( -5.446 -0.000 0.000) 5.446 4.176 ( 8.158 0.000 0.000) 8.158 4.179 ( 4.723 0.000 0.000) 4.723 4.189 ( -3.099 -0.000 0.000) 3.099 4.385 ( 5.356 0.000 0.000) 5.356 4.421 ( -4.739 -0.000 0.000) 4.739 4.500 ( 5.002 0.000 0.000) 5.002 4.609 ( -6.100 -0.000 0.000) 6.100 4.631 ( 6.152 0.000 0.000) 6.152 4.722 ( -4.913 -0.000 0.000) 4.913 4.842 ( 3.634 0.000 0.000) 3.634 4.940 ( -1.661 -0.000 0.000) 1.661 4.941 ( 2.451 0.000 0.000) 2.451 5.001 ( 2.329 0.000 0.000) 2.329 5.054 ( -1.139 -0.000 0.000) 1.139 5.097 ( 2.053 0.000 0.000) 2.053 5.131 ( -1.421 -0.000 0.000) 1.421 5.154 ( -3.256 -0.000 0.000) 3.256 6.811 ( 2.158 0.000 0.000) 2.158 6.902 ( 2.262 0.000 0.000) 2.262 6.935 ( -1.999 -0.000 0.000) 1.999 6.986 ( -2.016 -0.000 0.000) 2.016 7.155 ( 1.261 0.000 0.000) 1.261 7.181 ( -3.939 -0.000 0.000) 3.939 7.216 ( -2.366 -0.000 0.000) 2.366 7.257 ( 3.971 0.000 0.000) 3.971 9.336 ( 2.565 0.000 0.000) 2.565 9.349 ( 2.991 0.000 0.000) 2.991 9.396 ( -2.522 -0.000 0.000) 2.522 9.411 ( -2.800 -0.000 0.000) 2.800 9.709 ( -1.613 -0.000 0.000) 1.613 9.734 ( 3.521 0.000 0.000) 3.521 9.780 ( -3.591 -0.000 0.000) 3.591 9.815 ( 0.651 0.000 0.000) 0.651 9.854 ( -0.545 -0.000 0.000) 0.545 9.876 ( -0.487 -0.000 0.000) 0.487 9.883 ( -0.014 -0.000 0.000) 0.014 10.120 ( -1.414 -0.000 0.000) 1.414 10.383 ( 0.626 0.000 0.000) 0.626 10.426 ( -0.919 -0.000 0.000) 0.919 10.836 ( 1.447 0.000 0.000) 1.447 10.848 ( -2.260 -0.000 0.000) 2.260 10.993 ( 0.895 0.000 0.000) 0.895 11.150 ( 0.932 0.000 0.000) 0.932 11.163 ( -1.379 -0.000 0.000) 1.379 11.239 ( 0.478 0.000 0.000) 0.478 11.293 ( -1.602 -0.000 0.000) 1.602 11.302 ( -0.678 -0.000 0.000) 0.678 11.360 ( 1.011 0.000 0.000) 1.011 11.429 ( 1.766 0.000 0.000) 1.766 11.504 ( 2.881 0.000 0.000) 2.881 11.558 ( -4.538 -0.000 0.000) 4.538 11.577 ( 1.742 0.000 0.000) 1.742 11.596 ( -3.361 -0.000 0.000) 3.361 12.214 ( 0.034 0.000 0.000) 0.034 12.224 ( -0.915 -0.000 0.000) 0.915 12.554 ( 2.380 0.000 0.000) 2.380 12.555 ( -1.390 -0.000 0.000) 1.390 12.861 ( -0.722 -0.000 0.000) 0.722 12.874 ( -0.452 -0.000 0.000) 0.452 13.013 ( 0.207 0.000 0.000) 0.207 13.020 ( 0.861 0.000 0.000) 0.861 13.168 ( 2.476 0.000 0.000) 2.476 13.231 ( -2.027 -0.000 0.000) 2.027 13.255 ( 2.602 0.000 0.000) 2.602 13.320 ( -3.103 -0.000 0.000) 3.103 ======================= Grid point 7 (5/27) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.548 ( 13.277 -2.909 0.000) 13.592 0.781 ( 0.308 7.806 0.000) 7.812 0.834 ( 15.383 -2.651 0.000) 15.609 0.892 ( 1.775 0.835 0.000) 1.962 0.990 ( 2.683 1.059 0.000) 2.884 1.015 ( 3.740 -3.565 0.000) 5.167 1.106 ( 3.259 4.710 0.000) 5.728 1.109 ( -2.466 1.418 0.000) 2.845 1.168 ( 1.642 0.531 0.000) 1.726 1.225 ( -0.461 2.490 0.000) 2.533 1.297 ( 1.568 -1.968 0.000) 2.516 1.298 ( 1.406 -1.340 0.000) 1.942 1.351 ( -7.564 0.997 0.000) 7.630 1.390 ( -4.443 0.523 0.000) 4.474 1.417 ( 0.471 1.268 0.000) 1.353 1.484 ( -4.859 0.982 0.000) 4.957 1.591 ( -9.175 1.195 0.000) 9.253 1.599 ( 15.006 -4.354 0.000) 15.625 1.638 ( -1.758 0.510 0.000) 1.830 1.695 ( 6.443 0.700 0.000) 6.481 1.787 ( -18.782 0.062 0.000) 18.782 1.834 ( -15.828 -0.178 0.000) 15.829 1.893 ( -1.615 -2.070 0.000) 2.626 1.909 ( 3.986 -1.456 0.000) 4.244 1.912 ( -9.440 1.676 0.000) 9.588 1.975 ( 7.192 -0.493 0.000) 7.209 1.999 ( -6.297 -1.597 0.000) 6.496 2.112 ( 14.296 0.867 0.000) 14.322 2.140 ( -2.325 1.228 0.000) 2.629 2.156 ( -6.108 -0.057 0.000) 6.108 2.160 ( 6.792 0.344 0.000) 6.801 2.218 ( 6.719 -2.612 0.000) 7.208 2.287 ( -6.257 -0.378 0.000) 6.268 2.353 ( 0.709 0.547 0.000) 0.895 2.407 ( 8.172 0.282 0.000) 8.176 2.420 ( 3.111 1.329 0.000) 3.383 2.458 ( -0.813 -1.343 0.000) 1.569 2.588 ( 3.179 0.562 0.000) 3.229 2.766 ( -4.376 -0.309 0.000) 4.387 2.843 ( -2.577 -2.126 0.000) 3.340 2.888 ( 8.986 0.456 0.000) 8.998 3.000 ( 4.907 1.215 0.000) 5.055 3.043 ( -10.294 0.275 0.000) 10.298 3.198 ( 9.207 0.604 0.000) 9.227 3.348 ( -7.569 0.613 0.000) 7.593 3.383 ( 5.444 -0.351 0.000) 5.455 3.428 ( -9.165 0.971 0.000) 9.216 3.443 ( 6.712 -2.049 0.000) 7.017 3.687 ( -7.077 0.864 0.000) 7.129 3.688 ( 3.646 -0.834 0.000) 3.741 3.730 ( -5.363 -0.359 0.000) 5.375 3.820 ( 3.474 0.262 0.000) 3.483 3.917 ( 1.818 -0.842 0.000) 2.004 3.923 ( -2.843 0.090 0.000) 2.845 4.091 ( -4.909 -1.087 0.000) 5.028 4.139 ( -3.415 0.544 0.000) 3.458 4.235 ( 4.471 0.885 0.000) 4.558 4.244 ( 4.378 1.760 0.000) 4.719 4.366 ( -3.851 -0.792 0.000) 3.932 4.459 ( 4.424 -0.018 0.000) 4.424 4.518 ( -6.954 -0.171 0.000) 6.956 4.594 ( 7.258 -0.751 0.000) 7.297 4.652 ( -5.539 -0.122 0.000) 5.540 4.717 ( 5.822 -0.126 0.000) 5.824 4.894 ( 3.037 -0.450 0.000) 3.071 4.904 ( -2.729 0.710 0.000) 2.820 4.968 ( 0.890 -0.345 0.000) 0.954 5.012 ( -0.415 1.304 0.000) 1.369 5.056 ( 0.989 -1.437 0.000) 1.744 5.104 ( -2.288 0.694 0.000) 2.391 5.118 ( -1.343 0.069 0.000) 1.345 5.134 ( 2.703 -0.505 0.000) 2.750 6.854 ( 2.787 -1.016 0.000) 2.966 6.899 ( -1.938 1.050 0.000) 2.204 6.943 ( 2.985 -0.471 0.000) 3.022 6.952 ( -2.100 0.748 0.000) 2.229 7.123 ( -4.533 -0.410 0.000) 4.551 7.171 ( 1.233 -0.134 0.000) 1.240 7.185 ( -3.267 -0.848 0.000) 3.376 7.302 ( 3.577 1.042 0.000) 3.725 9.358 ( -2.619 0.265 0.000) 2.632 9.369 ( -2.764 0.336 0.000) 2.784 9.377 ( 2.879 -0.243 0.000) 2.889 9.395 ( 3.345 -0.155 0.000) 3.349 9.691 ( -1.961 -0.576 0.000) 2.044 9.738 ( -4.680 -1.657 0.000) 4.964 9.772 ( 2.551 0.607 0.000) 2.622 9.823 ( 0.319 0.037 0.000) 0.321 9.843 ( -0.476 0.400 0.000) 0.622 9.871 ( -0.443 -0.101 0.000) 0.454 9.884 ( 0.050 -0.047 0.000) 0.069 10.052 ( 0.467 4.844 0.000) 4.866 10.396 ( 0.661 -0.364 0.000) 0.755 10.410 ( -0.887 0.328 0.000) 0.946 10.817 ( -2.195 -0.055 0.000) 2.196 10.853 ( 1.576 0.250 0.000) 1.596 11.022 ( 1.150 -1.764 0.000) 2.106 11.132 ( -1.013 1.690 0.000) 1.971 11.177 ( 0.781 -1.684 0.000) 1.857 11.255 ( 1.188 -0.572 0.000) 1.318 11.264 ( -0.879 1.124 0.000) 1.427 11.287 ( -1.350 0.418 0.000) 1.413 11.374 ( -0.060 -0.587 0.000) 0.590 11.434 ( 0.509 1.183 0.000) 1.288 11.494 ( -4.402 -0.096 0.000) 4.403 11.547 ( 3.293 -0.087 0.000) 3.294 11.552 ( -2.904 -0.262 0.000) 2.915 11.604 ( 2.351 0.180 0.000) 2.358 12.210 ( -0.781 0.110 0.000) 0.789 12.213 ( 0.015 0.101 0.000) 0.102 12.537 ( -1.629 -0.252 0.000) 1.649 12.585 ( 2.294 0.234 0.000) 2.306 12.853 ( -0.540 -0.220 0.000) 0.583 12.868 ( -0.185 0.079 0.000) 0.201 13.017 ( 0.237 -0.009 0.000) 0.237 13.032 ( 1.151 0.241 0.000) 1.176 13.199 ( -2.126 0.364 0.000) 2.156 13.205 ( 2.282 -0.352 0.000) 2.309 13.272 ( -3.327 0.202 0.000) 3.333 13.294 ( 2.550 -0.301 0.000) 2.568 ======================= Grid point 8 (6/27) ======================= q-point: (-0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.613 ( 1.850 12.489 0.000) 12.625 0.703 ( 1.668 6.336 0.000) 6.551 0.842 ( 2.130 -0.179 0.000) 2.138 0.891 ( -11.834 9.620 0.000) 15.251 0.940 ( -0.596 0.949 0.000) 1.121 1.001 ( 2.424 3.900 0.000) 4.592 1.073 ( 0.517 1.722 0.000) 1.798 1.117 ( 2.965 4.155 0.000) 5.104 1.154 ( -1.521 3.340 0.000) 3.670 1.213 ( 0.808 -0.944 0.000) 1.242 1.244 ( -2.482 3.999 0.000) 4.706 1.279 ( -3.506 1.355 0.000) 3.758 1.304 ( 1.975 -1.399 0.000) 2.420 1.350 ( -1.366 -2.028 0.000) 2.445 1.393 ( -4.028 -2.992 0.000) 5.018 1.442 ( 0.698 -1.329 0.000) 1.501 1.461 ( -9.734 0.632 0.000) 9.754 1.589 ( -8.716 -1.623 0.000) 8.866 1.610 ( -0.003 0.468 0.000) 0.468 1.646 ( -13.574 -1.743 0.000) 13.686 1.716 ( 3.288 -1.390 0.000) 3.570 1.823 ( -1.593 -1.204 0.000) 1.997 1.881 ( 7.209 -1.280 0.000) 7.322 1.941 ( -6.341 -1.709 0.000) 6.567 1.957 ( 3.421 -4.399 0.000) 5.573 1.993 ( 3.421 -2.856 0.000) 4.456 2.045 ( 2.980 -0.003 0.000) 2.980 2.099 ( -1.676 1.039 0.000) 1.972 2.112 ( 0.597 0.963 0.000) 1.133 2.153 ( -5.404 0.181 0.000) 5.407 2.255 ( 6.169 -0.607 0.000) 6.199 2.290 ( 5.111 -1.436 0.000) 5.309 2.327 ( -0.593 2.173 0.000) 2.252 2.347 ( 2.369 -1.744 0.000) 2.942 2.438 ( 3.575 1.977 0.000) 4.086 2.506 ( 5.007 -0.898 0.000) 5.086 2.519 ( 7.951 -0.000 0.000) 7.951 2.624 ( 2.911 0.937 0.000) 3.058 2.738 ( -1.991 -1.534 0.000) 2.513 2.852 ( -4.062 -2.525 0.000) 4.783 2.931 ( -4.617 -0.554 0.000) 4.650 3.018 ( 8.606 0.322 0.000) 8.612 3.055 ( 6.103 1.758 0.000) 6.352 3.227 ( -1.337 1.951 0.000) 2.365 3.284 ( -7.116 1.211 0.000) 7.218 3.354 ( 8.942 -0.377 0.000) 8.950 3.452 ( 2.629 -1.337 0.000) 2.949 3.549 ( -10.138 1.177 0.000) 10.206 3.556 ( 3.829 -2.532 0.000) 4.591 3.646 ( -7.925 -0.806 0.000) 7.965 3.739 ( 1.362 -1.219 0.000) 1.828 3.853 ( 1.836 0.248 0.000) 1.852 3.887 ( -2.047 0.148 0.000) 2.052 3.964 ( 2.481 -1.258 0.000) 2.782 4.055 ( -4.148 -1.755 0.000) 4.504 4.075 ( -3.519 1.348 0.000) 3.768 4.252 ( 1.965 2.183 0.000) 2.937 4.274 ( 3.762 0.929 0.000) 3.874 4.341 ( -2.239 -0.705 0.000) 2.347 4.439 ( -4.408 -0.023 0.000) 4.408 4.503 ( 2.749 0.531 0.000) 2.800 4.582 ( -4.143 0.166 0.000) 4.147 4.692 ( 5.235 -0.022 0.000) 5.235 4.782 ( 3.466 0.214 0.000) 3.473 4.847 ( -3.023 0.997 0.000) 3.183 4.935 ( 1.674 -0.511 0.000) 1.750 4.975 ( -0.523 0.153 0.000) 0.545 4.975 ( -1.010 1.064 0.000) 1.466 5.067 ( -1.366 0.401 0.000) 1.423 5.099 ( -0.315 0.761 0.000) 0.823 5.102 ( 1.256 -1.808 0.000) 2.201 5.182 ( 2.245 -0.918 0.000) 2.425 6.852 ( -1.204 1.739 0.000) 2.115 6.906 ( -1.658 1.471 0.000) 2.216 6.914 ( 2.506 -1.352 0.000) 2.847 6.992 ( 2.471 -0.555 0.000) 2.533 7.083 ( -3.309 -1.459 0.000) 3.616 7.159 ( -2.906 -1.359 0.000) 3.209 7.196 ( 1.069 -0.796 0.000) 1.333 7.314 ( 1.916 1.953 0.000) 2.736 9.320 ( -1.962 0.475 0.000) 2.019 9.329 ( -1.670 0.592 0.000) 1.772 9.416 ( 1.887 -0.287 0.000) 1.908 9.438 ( 2.247 -0.175 0.000) 2.253 9.674 ( -1.732 -0.451 0.000) 1.790 9.698 ( -5.461 -1.651 0.000) 5.706 9.782 ( 1.435 1.431 0.000) 2.027 9.822 ( -0.383 -0.173 0.000) 0.420 9.830 ( -0.301 0.505 0.000) 0.588 9.864 ( -0.511 0.153 0.000) 0.534 9.886 ( 0.147 -0.005 0.000) 0.147 9.991 ( 1.324 3.907 0.000) 4.126 10.394 ( -0.500 0.468 0.000) 0.685 10.412 ( 0.448 -0.649 0.000) 0.788 10.794 ( -1.322 -0.180 0.000) 1.334 10.870 ( 1.065 -0.002 0.000) 1.065 11.077 ( 0.873 -2.823 0.000) 2.955 11.083 ( -0.526 2.677 0.000) 2.728 11.224 ( 0.260 -2.775 0.000) 2.787 11.228 ( -0.503 2.151 0.000) 2.209 11.261 ( -0.635 0.687 0.000) 0.935 11.289 ( 1.679 -0.947 0.000) 1.928 11.374 ( -1.435 -0.660 0.000) 1.580 11.408 ( -0.209 1.888 0.000) 1.900 11.454 ( -2.210 -0.686 0.000) 2.314 11.534 ( -1.113 -0.782 0.000) 1.360 11.592 ( 2.306 -0.441 0.000) 2.347 11.631 ( 1.727 0.035 0.000) 1.727 12.203 ( -0.331 -0.185 0.000) 0.379 12.213 ( 0.062 -0.158 0.000) 0.169 12.520 ( -1.216 -0.156 0.000) 1.226 12.604 ( 1.326 0.610 0.000) 1.459 12.855 ( -0.156 -0.557 0.000) 0.579 12.867 ( 0.069 -0.067 0.000) 0.097 13.017 ( 0.063 0.196 0.000) 0.206 13.040 ( 0.900 0.672 0.000) 1.124 13.163 ( -1.606 0.727 0.000) 1.762 13.231 ( -2.068 0.106 0.000) 2.071 13.237 ( 1.308 -0.481 0.000) 1.394 13.331 ( 1.615 -0.616 0.000) 1.729 ======================= Grid point 9 (7/27) ======================= q-point: (-0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.448 ( -0.000 13.050 0.000) 13.050 0.479 ( -0.000 13.616 0.000) 13.616 0.499 ( -0.000 15.395 0.000) 15.395 0.903 ( 0.000 -0.862 0.000) 0.862 0.919 ( -0.000 7.672 0.000) 7.672 0.947 ( -0.000 7.407 0.000) 7.407 0.968 ( 0.000 -1.476 0.000) 1.476 1.016 ( -0.000 8.580 0.000) 8.580 1.051 ( -0.000 3.131 0.000) 3.131 1.169 ( -0.000 3.509 0.000) 3.509 1.258 ( 0.000 -2.029 0.000) 2.029 1.291 ( 0.000 -0.127 0.000) 0.127 1.297 ( -0.000 0.405 0.000) 0.405 1.345 ( 0.000 -3.611 0.000) 3.611 1.410 ( 0.000 -0.670 0.000) 0.670 1.440 ( 0.000 -3.678 0.000) 3.678 1.499 ( -0.000 0.764 0.000) 0.764 1.575 ( 0.000 -4.210 0.000) 4.210 1.593 ( -0.000 1.364 0.000) 1.364 1.595 ( 0.000 -4.673 0.000) 4.673 1.763 ( 0.000 -0.619 0.000) 0.619 1.871 ( 0.000 -2.640 0.000) 2.640 1.898 ( 0.000 -0.247 0.000) 0.247 1.946 ( 0.000 -0.721 0.000) 0.721 2.021 ( 0.000 -2.011 0.000) 2.011 2.062 ( 0.000 -0.469 0.000) 0.469 2.075 ( -0.000 0.363 0.000) 0.363 2.103 ( 0.000 -3.170 0.000) 3.170 2.104 ( 0.000 -0.964 0.000) 0.964 2.112 ( -0.000 0.087 0.000) 0.087 2.274 ( -0.000 2.881 0.000) 2.881 2.318 ( 0.000 -1.635 0.000) 1.635 2.352 ( 0.000 -1.096 0.000) 1.096 2.386 ( 0.000 -1.645 0.000) 1.645 2.423 ( -0.000 2.214 0.000) 2.214 2.575 ( 0.000 -1.216 0.000) 1.216 2.604 ( 0.000 -0.329 0.000) 0.329 2.615 ( -0.000 0.658 0.000) 0.658 2.756 ( 0.000 -1.445 0.000) 1.445 2.823 ( 0.000 -1.077 0.000) 1.077 2.938 ( 0.000 -1.672 0.000) 1.672 3.056 ( 0.000 -0.468 0.000) 0.468 3.076 ( -0.000 1.742 0.000) 1.742 3.200 ( -0.000 1.848 0.000) 1.848 3.244 ( -0.000 2.436 0.000) 2.436 3.374 ( -0.000 1.101 0.000) 1.101 3.485 ( -0.000 1.990 0.000) 1.990 3.500 ( 0.000 -1.963 0.000) 1.963 3.600 ( 0.000 -4.400 0.000) 4.400 3.623 ( 0.000 -2.025 0.000) 2.025 3.770 ( 0.000 -1.430 0.000) 1.430 3.859 ( -0.000 0.477 0.000) 0.477 3.868 ( -0.000 0.129 0.000) 0.129 4.013 ( -0.000 2.152 0.000) 2.152 4.019 ( 0.000 -1.133 0.000) 1.133 4.040 ( 0.000 -1.844 0.000) 1.844 4.226 ( -0.000 2.250 0.000) 2.250 4.300 ( -0.000 1.337 0.000) 1.337 4.315 ( -0.000 0.282 0.000) 0.282 4.412 ( 0.000 -0.518 0.000) 0.518 4.513 ( -0.000 0.592 0.000) 0.592 4.545 ( -0.000 0.656 0.000) 0.656 4.723 ( -0.000 0.850 0.000) 0.850 4.788 ( -0.000 1.005 0.000) 1.005 4.818 ( -0.000 0.020 0.000) 0.020 4.948 ( -0.000 1.095 0.000) 1.095 4.957 ( 0.000 -0.626 0.000) 0.626 4.965 ( -0.000 0.400 0.000) 0.400 5.055 ( -0.000 0.049 0.000) 0.049 5.086 ( -0.000 0.517 0.000) 0.517 5.145 ( 0.000 -2.102 0.000) 2.102 5.215 ( 0.000 -0.660 0.000) 0.660 6.813 ( -0.000 1.754 0.000) 1.754 6.865 ( -0.000 1.667 0.000) 1.667 6.952 ( 0.000 -0.959 0.000) 0.959 7.017 ( 0.000 -0.265 0.000) 0.265 7.090 ( 0.000 -2.031 0.000) 2.031 7.162 ( 0.000 -1.440 0.000) 1.440 7.220 ( 0.000 -0.995 0.000) 0.995 7.292 ( -0.000 2.061 0.000) 2.061 9.293 ( -0.000 0.658 0.000) 0.658 9.308 ( -0.000 0.537 0.000) 0.537 9.433 ( 0.000 -0.171 0.000) 0.171 9.456 ( 0.000 -0.080 0.000) 0.080 9.658 ( 0.000 -0.111 0.000) 0.111 9.665 ( 0.000 -0.198 0.000) 0.198 9.765 ( -0.000 1.608 0.000) 1.608 9.819 ( -0.000 0.496 0.000) 0.496 9.821 ( 0.000 -0.147 0.000) 0.147 9.860 ( 0.000 -0.092 0.000) 0.092 9.887 ( -0.000 0.049 0.000) 0.049 9.945 ( -0.000 3.006 0.000) 3.006 10.382 ( -0.000 0.448 0.000) 0.448 10.427 ( 0.000 -0.689 0.000) 0.689 10.788 ( 0.000 -0.157 0.000) 0.157 10.879 ( 0.000 -0.160 0.000) 0.160 11.033 ( -0.000 2.651 0.000) 2.651 11.133 ( 0.000 -2.903 0.000) 2.903 11.183 ( -0.000 2.448 0.000) 2.448 11.248 ( -0.000 0.548 0.000) 0.548 11.271 ( 0.000 -2.564 0.000) 2.564 11.323 ( 0.000 -1.037 0.000) 1.037 11.367 ( 0.000 -0.362 0.000) 0.362 11.373 ( -0.000 1.839 0.000) 1.839 11.458 ( 0.000 -1.268 0.000) 1.268 11.542 ( 0.000 -0.819 0.000) 0.819 11.618 ( 0.000 -0.581 0.000) 0.581 11.645 ( 0.000 -0.159 0.000) 0.159 12.205 ( 0.000 -0.332 0.000) 0.332 12.220 ( 0.000 -0.620 0.000) 0.620 12.513 ( 0.000 -0.104 0.000) 0.104 12.599 ( -0.000 0.945 0.000) 0.945 12.866 ( 0.000 -0.749 0.000) 0.749 12.870 ( 0.000 -0.151 0.000) 0.151 13.013 ( -0.000 0.283 0.000) 0.283 13.032 ( -0.000 0.941 0.000) 0.941 13.139 ( -0.000 0.669 0.000) 0.669 13.215 ( -0.000 0.101 0.000) 0.101 13.254 ( 0.000 -0.460 0.000) 0.460 13.354 ( 0.000 -0.681 0.000) 0.681 ======================= Grid point 12 (8/27) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.708 ( 13.077 0.000 0.000) 13.077 0.916 ( -0.106 -0.000 0.000) 0.106 0.930 ( 6.819 0.000 0.000) 6.819 0.985 ( 4.274 0.000 0.000) 4.274 1.032 ( -7.752 -0.000 0.000) 7.752 1.039 ( 7.949 0.000 0.000) 7.949 1.096 ( 7.859 0.000 0.000) 7.859 1.121 ( -6.033 -0.000 0.000) 6.033 1.212 ( 6.098 0.000 0.000) 6.098 1.244 ( -0.835 -0.000 0.000) 0.835 1.266 ( -5.433 -0.000 0.000) 5.433 1.291 ( -0.413 -0.000 0.000) 0.413 1.304 ( -6.193 -0.000 0.000) 6.193 1.328 ( 4.338 0.000 0.000) 4.338 1.403 ( -10.328 -0.000 0.000) 10.328 1.413 ( -2.399 -0.000 0.000) 2.399 1.483 ( -7.925 -0.000 0.000) 7.925 1.559 ( -10.153 -0.000 0.000) 10.153 1.614 ( -14.176 -0.000 0.000) 14.176 1.627 ( -0.599 -0.000 0.000) 0.599 1.678 ( 1.563 0.000 0.000) 1.563 1.833 ( -8.126 -0.000 0.000) 8.126 1.839 ( -1.167 -0.000 0.000) 1.167 1.862 ( -4.095 -0.000 0.000) 4.095 1.869 ( 14.511 0.000 0.000) 14.511 1.932 ( 1.650 0.000 0.000) 1.650 2.047 ( 3.006 0.000 0.000) 3.006 2.126 ( -0.474 -0.000 0.000) 0.474 2.134 ( -0.597 -0.000 0.000) 0.597 2.167 ( -6.147 -0.000 0.000) 6.147 2.231 ( 4.153 0.000 0.000) 4.153 2.263 ( 2.663 0.000 0.000) 2.663 2.313 ( 6.538 0.000 0.000) 6.538 2.372 ( 0.692 0.000 0.000) 0.692 2.481 ( 8.729 0.000 0.000) 8.729 2.493 ( 2.450 0.000 0.000) 2.450 2.524 ( 7.857 0.000 0.000) 7.857 2.630 ( 2.830 0.000 0.000) 2.830 2.714 ( -3.155 -0.000 0.000) 3.155 2.797 ( -1.939 -0.000 0.000) 1.939 2.921 ( -7.089 -0.000 0.000) 7.089 3.026 ( 7.452 0.000 0.000) 7.452 3.088 ( 5.393 0.000 0.000) 5.393 3.267 ( -1.689 -0.000 0.000) 1.689 3.298 ( -3.645 -0.000 0.000) 3.645 3.348 ( 5.760 0.000 0.000) 5.760 3.440 ( 2.779 0.000 0.000) 2.779 3.492 ( 3.509 0.000 0.000) 3.509 3.564 ( -11.480 -0.000 0.000) 11.480 3.643 ( -7.578 -0.000 0.000) 7.578 3.717 ( 1.624 0.000 0.000) 1.624 3.857 ( 1.694 0.000 0.000) 1.694 3.890 ( -1.857 -0.000 0.000) 1.857 3.936 ( 2.174 0.000 0.000) 2.174 4.021 ( -3.875 -0.000 0.000) 3.875 4.103 ( -2.563 -0.000 0.000) 2.563 4.282 ( 0.613 0.000 0.000) 0.613 4.300 ( 1.779 0.000 0.000) 1.779 4.333 ( 0.786 0.000 0.000) 0.786 4.432 ( -4.761 -0.000 0.000) 4.761 4.510 ( 2.756 0.000 0.000) 2.756 4.580 ( -4.320 -0.000 0.000) 4.320 4.684 ( 6.526 0.000 0.000) 6.526 4.790 ( 4.444 0.000 0.000) 4.444 4.866 ( -3.574 -0.000 0.000) 3.574 4.927 ( 2.048 0.000 0.000) 2.048 4.973 ( 0.221 0.000 0.000) 0.221 5.000 ( -2.247 -0.000 0.000) 2.247 5.067 ( 1.766 0.000 0.000) 1.766 5.075 ( -1.925 -0.000 0.000) 1.925 5.116 ( 0.129 0.000 0.000) 0.129 5.161 ( 1.781 0.000 0.000) 1.781 6.886 ( -1.197 -0.000 0.000) 1.197 6.886 ( 3.000 0.000 0.000) 3.000 6.935 ( -1.281 -0.000 0.000) 1.281 6.981 ( 2.950 0.000 0.000) 2.950 7.054 ( -4.344 -0.000 0.000) 4.344 7.132 ( -3.137 -0.000 0.000) 3.137 7.180 ( 0.462 0.000 0.000) 0.462 7.352 ( 2.207 0.000 0.000) 2.207 9.330 ( -1.666 -0.000 0.000) 1.666 9.341 ( -1.682 -0.000 0.000) 1.682 9.410 ( 2.017 0.000 0.000) 2.017 9.435 ( 2.342 0.000 0.000) 2.342 9.664 ( -1.210 -0.000 0.000) 1.210 9.675 ( -2.717 -0.000 0.000) 2.717 9.803 ( 1.441 0.000 0.000) 1.441 9.828 ( -0.091 -0.000 0.000) 0.091 9.841 ( -0.311 -0.000 0.000) 0.311 9.864 ( -0.331 -0.000 0.000) 0.331 9.884 ( 0.018 0.000 0.000) 0.018 10.077 ( -1.219 -0.000 0.000) 1.219 10.400 ( 0.400 0.000 0.000) 0.400 10.403 ( -0.566 -0.000 0.000) 0.566 10.791 ( -1.371 -0.000 0.000) 1.371 10.871 ( 0.792 0.000 0.000) 0.792 11.022 ( 0.884 0.000 0.000) 0.884 11.136 ( -0.488 -0.000 0.000) 0.488 11.169 ( 0.299 0.000 0.000) 0.299 11.267 ( -0.366 -0.000 0.000) 0.366 11.269 ( 1.486 0.000 0.000) 1.486 11.273 ( -0.867 -0.000 0.000) 0.867 11.360 ( -1.145 -0.000 0.000) 1.145 11.441 ( -2.854 -0.000 0.000) 2.854 11.448 ( 0.035 0.000 0.000) 0.035 11.518 ( -1.497 -0.000 0.000) 1.497 11.584 ( 2.052 0.000 0.000) 2.052 11.633 ( 1.550 0.000 0.000) 1.550 12.200 ( -0.591 -0.000 0.000) 0.591 12.213 ( -0.025 -0.000 0.000) 0.025 12.517 ( -0.982 -0.000 0.000) 0.982 12.613 ( 1.418 0.000 0.000) 1.418 12.845 ( -0.314 -0.000 0.000) 0.314 12.866 ( -0.117 -0.000 0.000) 0.117 13.021 ( 0.278 0.000 0.000) 0.278 13.052 ( 1.183 0.000 0.000) 1.183 13.179 ( -1.299 -0.000 0.000) 1.299 13.227 ( 1.371 0.000 0.000) 1.371 13.232 ( -2.492 -0.000 0.000) 2.492 13.319 ( 1.515 0.000 0.000) 1.515 ======================= Grid point 13 (9/27) ======================= q-point: (-0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.849 ( -0.000 0.712 0.000) 0.712 0.851 ( -0.000 10.208 0.000) 10.208 0.878 ( -0.000 6.493 0.000) 6.493 0.910 ( 0.000 -1.323 0.000) 1.323 0.961 ( -0.000 10.095 0.000) 10.095 1.064 ( 0.000 -1.194 0.000) 1.194 1.132 ( -0.000 1.934 0.000) 1.934 1.191 ( -0.000 0.191 0.000) 0.191 1.192 ( -0.000 3.941 0.000) 3.941 1.213 ( 0.000 -2.976 0.000) 2.976 1.247 ( 0.000 -0.526 0.000) 0.526 1.286 ( -0.000 0.918 0.000) 0.918 1.295 ( -0.000 1.194 0.000) 1.194 1.318 ( -0.000 0.372 0.000) 0.372 1.370 ( -0.000 1.830 0.000) 1.830 1.390 ( 0.000 -4.182 0.000) 4.182 1.410 ( -0.000 0.692 0.000) 0.692 1.459 ( 0.000 -2.433 0.000) 2.433 1.526 ( -0.000 0.802 0.000) 0.802 1.623 ( -0.000 0.224 0.000) 0.224 1.703 ( 0.000 -2.010 0.000) 2.010 1.792 ( 0.000 -1.653 0.000) 1.653 1.850 ( 0.000 -1.838 0.000) 1.838 1.861 ( 0.000 -3.076 0.000) 3.076 1.956 ( 0.000 -1.377 0.000) 1.377 1.996 ( 0.000 -1.088 0.000) 1.088 2.070 ( 0.000 -0.398 0.000) 0.398 2.101 ( -0.000 0.528 0.000) 0.528 2.113 ( -0.000 1.202 0.000) 1.202 2.126 ( -0.000 0.487 0.000) 0.487 2.268 ( 0.000 -1.019 0.000) 1.019 2.289 ( 0.000 -2.177 0.000) 2.177 2.362 ( -0.000 1.678 0.000) 1.678 2.363 ( -0.000 0.327 0.000) 0.327 2.496 ( -0.000 1.472 0.000) 1.472 2.563 ( -0.000 0.200 0.000) 0.200 2.593 ( 0.000 -0.212 0.000) 0.212 2.650 ( -0.000 1.133 0.000) 1.133 2.695 ( 0.000 -1.560 0.000) 1.560 2.782 ( 0.000 -1.073 0.000) 1.073 2.883 ( 0.000 -1.180 0.000) 1.180 3.050 ( 0.000 -0.042 0.000) 0.042 3.123 ( -0.000 0.813 0.000) 0.813 3.241 ( -0.000 0.600 0.000) 0.600 3.320 ( -0.000 1.624 0.000) 1.624 3.415 ( -0.000 0.880 0.000) 0.880 3.457 ( 0.000 -0.130 0.000) 0.130 3.472 ( 0.000 -2.558 0.000) 2.558 3.539 ( 0.000 -2.323 0.000) 2.323 3.543 ( -0.000 1.056 0.000) 1.056 3.733 ( 0.000 -0.622 0.000) 0.622 3.867 ( -0.000 0.094 0.000) 0.094 3.875 ( -0.000 0.172 0.000) 0.172 3.975 ( 0.000 -1.397 0.000) 1.397 3.988 ( 0.000 -0.567 0.000) 0.567 4.074 ( -0.000 1.076 0.000) 1.076 4.288 ( 0.000 -0.870 0.000) 0.870 4.299 ( -0.000 1.522 0.000) 1.522 4.342 ( -0.000 0.816 0.000) 0.816 4.402 ( 0.000 -0.404 0.000) 0.404 4.528 ( -0.000 0.180 0.000) 0.180 4.549 ( 0.000 -0.193 0.000) 0.193 4.741 ( -0.000 0.127 0.000) 0.127 4.822 ( -0.000 0.178 0.000) 0.178 4.823 ( -0.000 0.767 0.000) 0.767 4.943 ( 0.000 -0.143 0.000) 0.143 4.973 ( -0.000 0.098 0.000) 0.098 4.978 ( -0.000 0.465 0.000) 0.465 5.060 ( -0.000 0.158 0.000) 0.158 5.087 ( 0.000 -0.984 0.000) 0.984 5.112 ( -0.000 0.661 0.000) 0.661 5.181 ( 0.000 -0.849 0.000) 0.849 6.868 ( -0.000 1.068 0.000) 1.068 6.917 ( -0.000 1.019 0.000) 1.019 6.919 ( 0.000 -0.687 0.000) 0.687 7.008 ( 0.000 -0.201 0.000) 0.201 7.028 ( 0.000 -1.163 0.000) 1.163 7.114 ( 0.000 -0.970 0.000) 0.970 7.188 ( 0.000 -0.640 0.000) 0.640 7.357 ( -0.000 1.270 0.000) 1.270 9.314 ( -0.000 0.418 0.000) 0.418 9.326 ( -0.000 0.373 0.000) 0.373 9.426 ( 0.000 -0.162 0.000) 0.162 9.453 ( 0.000 -0.095 0.000) 0.095 9.655 ( 0.000 -0.037 0.000) 0.037 9.658 ( 0.000 -0.177 0.000) 0.177 9.815 ( -0.000 0.986 0.000) 0.986 9.816 ( 0.000 -0.100 0.000) 0.100 9.836 ( -0.000 0.361 0.000) 0.361 9.861 ( -0.000 0.096 0.000) 0.096 9.885 ( 0.000 -0.110 0.000) 0.110 10.048 ( -0.000 2.193 0.000) 2.193 10.396 ( -0.000 0.273 0.000) 0.273 10.406 ( 0.000 -0.402 0.000) 0.402 10.782 ( 0.000 -0.117 0.000) 0.117 10.877 ( 0.000 -0.010 0.000) 0.010 11.043 ( 0.000 -1.746 0.000) 1.746 11.118 ( -0.000 1.727 0.000) 1.727 11.186 ( 0.000 -1.698 0.000) 1.698 11.256 ( -0.000 1.309 0.000) 1.309 11.263 ( -0.000 0.229 0.000) 0.229 11.289 ( 0.000 -0.705 0.000) 0.705 11.351 ( 0.000 -0.345 0.000) 0.345 11.426 ( 0.000 -0.547 0.000) 0.547 11.436 ( -0.000 1.351 0.000) 1.351 11.514 ( 0.000 -0.580 0.000) 0.580 11.601 ( 0.000 -0.299 0.000) 0.299 11.644 ( -0.000 0.039 0.000) 0.039 12.197 ( 0.000 -0.124 0.000) 0.124 12.213 ( -0.000 0.045 0.000) 0.045 12.511 ( 0.000 -0.040 0.000) 0.040 12.621 ( -0.000 0.296 0.000) 0.296 12.846 ( 0.000 -0.344 0.000) 0.344 12.866 ( 0.000 -0.079 0.000) 0.079 13.022 ( -0.000 0.172 0.000) 0.172 13.058 ( -0.000 0.448 0.000) 0.448 13.164 ( -0.000 0.605 0.000) 0.605 13.215 ( 0.000 -0.122 0.000) 0.122 13.240 ( 0.000 -0.296 0.000) 0.296 13.333 ( 0.000 -0.383 0.000) 0.383 ======================= Grid point 25 (10/27) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.292 ( 0.000 0.000 12.924) 12.924 0.364 ( 0.000 0.000 17.809) 17.809 0.544 ( 0.000 0.000 16.730) 16.730 0.710 ( 0.000 0.000 -0.612) 0.612 0.788 ( 0.000 0.000 2.879) 2.879 0.829 ( 0.000 0.000 -0.266) 0.266 0.969 ( 0.000 0.000 -1.851) 1.851 0.973 ( 0.000 0.000 4.651) 4.651 1.036 ( 0.000 0.000 -6.998) 6.998 1.097 ( 0.000 0.000 6.511) 6.511 1.268 ( 0.000 0.000 -1.523) 1.523 1.300 ( 0.000 0.000 1.119) 1.119 1.332 ( 0.000 0.000 2.878) 2.878 1.365 ( 0.000 0.000 -2.563) 2.563 1.401 ( 0.000 0.000 -4.620) 4.620 1.480 ( 0.000 0.000 0.763) 0.763 1.514 ( 0.000 0.000 -2.932) 2.932 1.586 ( 0.000 0.000 -2.984) 2.984 1.643 ( 0.000 0.000 2.851) 2.851 1.672 ( 0.000 0.000 -6.350) 6.350 1.759 ( 0.000 0.000 6.352) 6.352 1.826 ( 0.000 0.000 -8.768) 8.768 1.834 ( 0.000 0.000 -4.821) 4.821 1.982 ( 0.000 0.000 2.141) 2.141 2.004 ( 0.000 0.000 -4.738) 4.738 2.037 ( 0.000 0.000 0.411) 0.411 2.052 ( 0.000 0.000 -1.054) 1.054 2.102 ( 0.000 0.000 -1.267) 1.267 2.212 ( 0.000 0.000 3.530) 3.530 2.228 ( 0.000 0.000 5.962) 5.962 2.266 ( 0.000 0.000 3.176) 3.176 2.375 ( 0.000 0.000 2.309) 2.309 2.384 ( 0.000 0.000 -1.818) 1.818 2.386 ( 0.000 0.000 0.475) 0.475 2.405 ( 0.000 0.000 0.042) 0.042 2.448 ( 0.000 0.000 -5.906) 5.906 2.601 ( 0.000 0.000 0.321) 0.321 2.766 ( 0.000 0.000 3.196) 3.196 2.787 ( 0.000 0.000 -5.132) 5.132 2.825 ( 0.000 0.000 9.984) 9.984 2.935 ( 0.000 0.000 -3.107) 3.107 3.039 ( 0.000 0.000 -0.013) 0.013 3.101 ( 0.000 0.000 1.635) 1.635 3.142 ( 0.000 0.000 -0.279) 0.279 3.214 ( 0.000 0.000 0.941) 0.941 3.365 ( 0.000 0.000 0.854) 0.854 3.427 ( 0.000 0.000 -1.486) 1.486 3.452 ( 0.000 0.000 -8.357) 8.357 3.630 ( 0.000 0.000 -2.338) 2.338 3.644 ( 0.000 0.000 -1.148) 1.148 3.815 ( 0.000 0.000 0.430) 0.430 3.835 ( 0.000 0.000 -0.360) 0.360 3.879 ( 0.000 0.000 1.199) 1.199 3.951 ( 0.000 0.000 -1.458) 1.458 4.056 ( 0.000 0.000 0.929) 0.929 4.126 ( 0.000 0.000 -2.853) 2.853 4.179 ( 0.000 0.000 7.654) 7.654 4.295 ( 0.000 0.000 0.772) 0.772 4.366 ( 0.000 0.000 6.084) 6.084 4.423 ( 0.000 0.000 -1.389) 1.389 4.499 ( 0.000 0.000 -0.395) 0.395 4.509 ( 0.000 0.000 -4.116) 4.116 4.710 ( 0.000 0.000 0.636) 0.636 4.791 ( 0.000 0.000 -2.396) 2.396 4.793 ( 0.000 0.000 1.915) 1.915 4.861 ( 0.000 0.000 -0.860) 0.860 4.969 ( 0.000 0.000 1.247) 1.247 4.981 ( 0.000 0.000 1.135) 1.135 5.039 ( 0.000 0.000 -1.477) 1.477 5.058 ( 0.000 0.000 -1.833) 1.833 5.178 ( 0.000 0.000 1.366) 1.366 5.212 ( 0.000 0.000 0.084) 0.084 6.786 ( 0.000 0.000 0.704) 0.704 6.824 ( 0.000 0.000 -0.760) 0.760 6.977 ( 0.000 0.000 0.721) 0.721 7.014 ( 0.000 0.000 -0.714) 0.714 7.170 ( 0.000 0.000 0.285) 0.285 7.185 ( 0.000 0.000 -0.319) 0.319 7.240 ( 0.000 0.000 0.162) 0.162 7.248 ( 0.000 0.000 -0.128) 0.128 9.282 ( 0.000 0.000 0.189) 0.189 9.295 ( 0.000 0.000 -0.290) 0.290 9.439 ( 0.000 0.000 0.300) 0.300 9.454 ( 0.000 0.000 -0.296) 0.296 9.657 ( 0.000 0.000 -0.139) 0.139 9.665 ( 0.000 0.000 -0.312) 0.312 9.760 ( 0.000 0.000 2.315) 2.315 9.812 ( 0.000 0.000 0.693) 0.693 9.838 ( 0.000 0.000 1.192) 1.192 9.863 ( 0.000 0.000 -1.422) 1.422 9.868 ( 0.000 0.000 -2.042) 2.042 9.886 ( 0.000 0.000 -0.558) 0.558 10.426 ( 0.000 0.000 4.934) 4.934 10.618 ( 0.000 0.000 3.787) 3.787 10.712 ( 0.000 0.000 -6.714) 6.714 10.834 ( 0.000 0.000 -4.599) 4.599 11.009 ( 0.000 0.000 2.245) 2.245 11.160 ( 0.000 0.000 1.773) 1.773 11.161 ( 0.000 0.000 -4.780) 4.780 11.191 ( 0.000 0.000 -0.058) 0.058 11.339 ( 0.000 0.000 0.047) 0.047 11.340 ( 0.000 0.000 -0.129) 0.129 11.341 ( 0.000 0.000 1.657) 1.657 11.369 ( 0.000 0.000 -0.192) 0.192 11.488 ( 0.000 0.000 1.990) 1.990 11.548 ( 0.000 0.000 -0.756) 0.756 11.634 ( 0.000 0.000 0.362) 0.362 11.648 ( 0.000 0.000 -0.200) 0.200 12.256 ( 0.000 0.000 4.013) 4.013 12.287 ( 0.000 0.000 4.518) 4.518 12.466 ( 0.000 0.000 -4.408) 4.408 12.522 ( 0.000 0.000 -4.858) 4.858 12.900 ( 0.000 0.000 2.241) 2.241 12.909 ( 0.000 0.000 2.204) 2.204 12.990 ( 0.000 0.000 -1.555) 1.555 12.996 ( 0.000 0.000 -1.430) 1.430 13.141 ( 0.000 0.000 1.269) 1.269 13.201 ( 0.000 0.000 -1.109) 1.109 13.280 ( 0.000 0.000 1.521) 1.521 13.353 ( 0.000 0.000 -1.354) 1.354 ======================= Grid point 26 (11/27) ======================= q-point: ( 0.20 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.308 ( 9.573 1.215 11.745) 15.201 0.562 ( 12.402 -4.713 11.398) 17.491 0.669 ( 8.450 -2.427 -1.122) 8.863 0.826 ( 5.313 -1.613 1.791) 5.834 0.869 ( 4.758 -3.811 0.982) 6.175 0.904 ( 8.628 -6.185 5.670) 12.036 0.954 ( -1.389 -1.189 -1.165) 2.168 1.029 ( 4.824 -2.764 5.940) 8.136 1.081 ( 3.516 -1.195 -2.656) 4.565 1.142 ( 4.947 -1.499 3.890) 6.469 1.246 ( -3.926 1.024 -3.624) 5.440 1.292 ( 0.310 0.904 1.154) 1.499 1.312 ( -2.248 1.244 -1.743) 3.105 1.382 ( 3.224 1.254 -3.199) 4.712 1.437 ( 9.444 -0.666 0.009) 9.468 1.484 ( -1.728 -1.623 0.551) 2.434 1.509 ( 1.095 2.607 0.088) 2.829 1.585 ( -0.199 1.994 -0.233) 2.018 1.654 ( 8.626 0.853 -2.821) 9.115 1.691 ( -0.905 -1.785 -2.985) 3.594 1.725 ( -0.866 1.323 5.235) 5.469 1.802 ( -0.307 2.586 -6.099) 6.631 1.866 ( 2.839 -0.403 -6.059) 6.703 1.952 ( -5.727 0.046 1.365) 5.888 1.961 ( -2.521 0.567 -3.999) 4.761 2.045 ( -1.953 0.382 -0.944) 2.202 2.055 ( 0.926 -0.677 0.067) 1.149 2.099 ( 0.249 0.171 -0.190) 0.357 2.155 ( -4.334 0.964 2.450) 5.071 2.262 ( 3.099 1.169 4.860) 5.881 2.269 ( -11.594 0.215 -2.699) 11.906 2.292 ( 2.578 -0.514 2.678) 3.753 2.338 ( -5.010 0.775 0.175) 5.073 2.377 ( -1.835 -0.449 2.496) 3.130 2.383 ( -2.169 0.348 -0.324) 2.220 2.482 ( 3.718 0.926 -1.523) 4.123 2.582 ( -2.504 -0.028 0.843) 2.642 2.676 ( -10.104 0.540 4.270) 10.983 2.783 ( 1.100 -0.405 1.975) 2.296 2.889 ( 5.586 0.804 -1.202) 5.770 2.918 ( -1.116 0.822 -2.831) 3.152 2.998 ( -6.611 -1.452 -0.023) 6.769 3.048 ( -10.235 0.265 2.434) 10.524 3.177 ( 3.829 -0.269 -0.096) 3.840 3.212 ( 6.164 -1.825 -0.824) 6.481 3.288 ( -8.419 0.490 -6.706) 10.775 3.506 ( 10.695 -0.828 0.984) 10.772 3.520 ( -0.549 0.393 1.158) 1.341 3.600 ( -3.907 1.234 -1.692) 4.433 3.638 ( 4.771 0.841 -4.100) 6.346 3.799 ( -1.094 0.916 0.874) 1.673 3.831 ( -1.600 -0.227 -0.382) 1.661 3.896 ( 2.023 -0.151 1.563) 2.561 3.990 ( 4.000 -0.388 -2.749) 4.869 4.027 ( -2.668 0.403 1.571) 3.122 4.126 ( -1.865 -0.666 -3.664) 4.165 4.205 ( 4.752 1.521 6.056) 7.847 4.304 ( -1.264 -0.490 2.078) 2.482 4.369 ( 1.011 -0.970 3.788) 4.039 4.436 ( 3.109 0.211 -0.476) 3.152 4.481 ( -2.867 -0.323 -0.357) 2.907 4.537 ( 3.788 -0.520 -2.791) 4.734 4.686 ( -3.766 -0.450 0.725) 3.861 4.763 ( -3.749 -0.320 -2.229) 4.374 4.823 ( 3.096 -0.677 1.809) 3.650 4.907 ( 2.336 -1.212 -1.544) 3.051 4.968 ( -0.803 0.018 1.376) 1.593 4.987 ( 1.133 -0.114 1.153) 1.620 5.044 ( 0.128 -0.139 -1.456) 1.469 5.061 ( 0.548 -0.289 -1.729) 1.837 5.164 ( -1.680 0.552 0.868) 1.970 5.195 ( -2.164 0.190 -0.042) 2.172 6.805 ( 1.308 -1.077 0.775) 1.863 6.852 ( 2.222 -0.724 -1.282) 2.666 6.964 ( -1.323 0.704 0.856) 1.726 7.001 ( -1.507 0.360 -0.653) 1.682 7.149 ( 0.777 1.373 1.271) 2.026 7.193 ( 2.059 0.933 -0.777) 2.390 7.225 ( -1.653 0.183 0.459) 1.725 7.247 ( -1.431 -0.995 -0.422) 1.794 9.307 ( 2.268 -0.151 -0.219) 2.283 9.309 ( 1.786 -0.329 -0.233) 1.831 9.427 ( -1.612 0.138 0.285) 1.642 9.440 ( -1.859 0.098 -0.256) 1.879 9.688 ( 3.139 0.228 0.183) 3.153 9.733 ( 2.951 0.238 -1.482) 3.311 9.792 ( 6.785 1.662 -1.086) 7.069 9.817 ( 0.380 -0.340 0.210) 0.552 9.832 ( -0.851 -0.499 0.828) 1.288 9.860 ( 0.246 0.687 -1.396) 1.576 9.876 ( -0.410 -0.611 -1.379) 1.563 9.882 ( 0.071 0.149 -0.829) 0.845 10.432 ( 0.446 -0.350 4.988) 5.020 10.542 ( -2.305 2.984 6.967) 7.922 10.723 ( 1.311 0.100 -6.783) 6.910 10.817 ( -1.533 0.629 -5.166) 5.425 11.022 ( 0.407 -1.399 2.204) 2.642 11.161 ( -0.448 0.091 -2.958) 2.993 11.171 ( 0.072 -0.102 0.893) 0.902 11.179 ( 0.150 0.201 -0.866) 0.902 11.316 ( -1.786 0.138 0.350) 1.826 11.331 ( -0.188 -0.074 0.459) 0.501 11.363 ( 1.464 -0.270 1.004) 1.796 11.390 ( 2.055 0.307 -0.236) 2.091 11.495 ( 0.765 0.251 1.513) 1.714 11.548 ( 0.593 0.439 -0.816) 1.100 11.614 ( -2.455 0.289 0.524) 2.526 11.631 ( -2.101 0.136 -0.245) 2.119 12.256 ( 0.237 0.219 4.124) 4.137 12.278 ( -0.585 0.404 4.595) 4.650 12.474 ( 1.237 0.107 -4.545) 4.712 12.521 ( -0.814 -0.438 -4.998) 5.083 12.897 ( -0.218 0.056 2.361) 2.372 12.904 ( -0.308 0.254 2.375) 2.408 12.993 ( 0.305 -0.044 -1.658) 1.686 12.999 ( -0.188 -0.405 -1.596) 1.657 13.156 ( 1.654 -0.364 1.243) 2.101 13.214 ( 1.659 -0.170 -1.081) 1.987 13.268 ( -1.276 0.264 1.468) 1.963 13.337 ( -1.708 0.370 -1.268) 2.159 ======================= Grid point 27 (12/27) ======================= q-point: ( 0.40 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.506 ( 11.450 -5.085 4.903) 13.453 0.723 ( -6.769 3.652 2.301) 8.029 0.781 ( 9.063 -3.687 0.326) 9.789 0.844 ( 5.492 -3.771 -1.043) 6.744 0.918 ( -3.888 0.833 -3.812) 5.509 0.982 ( -2.643 1.547 -1.749) 3.527 1.078 ( 1.671 -3.180 3.777) 5.213 1.134 ( 1.414 -1.828 2.184) 3.180 1.156 ( 1.440 1.292 0.936) 2.149 1.204 ( 0.798 0.129 1.233) 1.474 1.282 ( 5.455 -2.822 0.165) 6.144 1.307 ( 2.873 -0.726 0.630) 3.030 1.335 ( 7.192 -0.634 3.201) 7.897 1.420 ( 6.182 -0.500 -0.716) 6.244 1.428 ( -0.742 2.889 3.809) 4.838 1.505 ( 0.238 -1.981 1.340) 2.403 1.578 ( 3.890 -0.653 0.187) 3.949 1.592 ( 1.733 -0.278 -3.035) 3.506 1.652 ( -2.475 1.854 0.723) 3.176 1.716 ( 4.360 0.600 -4.043) 5.976 1.761 ( -3.291 0.890 -3.111) 4.616 1.814 ( 0.515 1.166 -2.425) 2.739 1.847 ( 2.430 -0.052 -2.190) 3.272 1.859 ( 4.412 0.593 -2.166) 4.951 1.960 ( -10.192 0.172 -2.888) 10.595 1.973 ( 0.685 0.202 -3.673) 3.742 2.068 ( 0.109 1.282 2.280) 2.618 2.091 ( -9.509 -0.556 1.002) 9.578 2.106 ( 1.157 -0.026 0.719) 1.362 2.136 ( 2.978 -0.451 -0.837) 3.126 2.193 ( -5.239 1.306 1.039) 5.498 2.260 ( -8.196 0.688 -2.190) 8.512 2.352 ( 2.089 0.046 1.250) 2.435 2.368 ( 0.551 -0.917 1.021) 1.479 2.382 ( 5.430 0.426 6.203) 8.255 2.490 ( -4.558 0.668 5.098) 6.871 2.535 ( -0.707 0.837 1.204) 1.628 2.559 ( -4.844 -0.999 1.690) 5.227 2.810 ( 3.691 0.768 1.574) 4.085 2.867 ( -6.736 -1.311 0.194) 6.865 2.911 ( 1.244 1.731 -1.216) 2.454 2.932 ( -5.608 -1.596 -0.535) 5.856 3.008 ( 6.298 0.837 -3.154) 7.093 3.110 ( -9.048 -0.052 -6.297) 11.024 3.315 ( 7.405 -1.141 0.260) 7.496 3.356 ( 8.254 -1.577 -1.235) 8.493 3.439 ( -6.093 1.437 1.177) 6.370 3.498 ( -7.090 1.668 -1.633) 7.465 3.649 ( 6.618 -1.234 0.790) 6.778 3.706 ( 3.241 0.543 -1.805) 3.749 3.762 ( -0.343 0.923 0.719) 1.219 3.797 ( -3.778 -0.227 -0.686) 3.846 3.933 ( 2.747 -0.264 2.072) 3.451 3.978 ( -3.159 0.184 2.209) 3.859 4.053 ( 4.764 0.709 -3.853) 6.168 4.098 ( -3.928 -0.951 -3.795) 5.544 4.243 ( 4.401 1.490 4.436) 6.423 4.277 ( -3.350 -0.737 3.570) 4.951 4.406 ( 2.821 0.295 0.773) 2.940 4.442 ( -3.675 -0.660 -0.090) 3.735 4.517 ( 6.848 -0.825 0.850) 6.950 4.604 ( 0.247 -0.378 -1.465) 1.533 4.633 ( -0.900 -0.249 -0.161) 0.948 4.702 ( -5.343 0.097 -2.099) 5.741 4.882 ( 3.059 -0.945 1.444) 3.512 4.929 ( -1.246 0.667 0.461) 1.486 4.967 ( 1.093 -0.942 0.063) 1.444 4.996 ( -0.187 0.702 0.297) 0.785 5.056 ( 0.933 -1.163 -0.810) 1.696 5.082 ( 0.789 0.046 -1.217) 1.451 5.128 ( -0.633 0.686 0.750) 1.197 5.153 ( -2.771 0.492 -0.129) 2.817 6.853 ( 2.129 -1.654 0.820) 2.818 6.896 ( 1.127 -0.461 -0.850) 1.485 6.924 ( -0.878 0.790 0.760) 1.404 6.962 ( -2.442 0.985 -0.705) 2.726 7.155 ( 2.463 0.748 1.072) 2.789 7.184 ( -2.287 0.107 0.482) 2.340 7.220 ( 2.877 1.129 -0.695) 3.168 7.239 ( -2.738 -1.369 -0.846) 3.176 9.345 ( 2.638 -0.431 0.024) 2.673 9.351 ( 2.979 -0.401 -0.268) 3.018 9.392 ( -2.652 0.367 0.243) 2.688 9.402 ( -2.983 0.336 -0.186) 3.008 9.726 ( 3.218 0.808 0.724) 3.396 9.743 ( -1.634 -1.065 0.635) 2.052 9.825 ( 1.108 0.124 0.490) 1.218 9.832 ( -1.003 -0.895 0.460) 1.421 9.837 ( 2.336 0.911 -1.411) 2.877 9.851 ( 0.875 1.241 -1.525) 2.152 9.876 ( -0.008 -0.173 -0.974) 0.989 9.882 ( -0.537 -0.159 -1.280) 1.397 10.450 ( 0.897 -0.753 5.239) 5.368 10.483 ( -1.373 1.384 5.973) 6.283 10.745 ( 1.798 -0.226 -6.624) 6.868 10.779 ( -2.060 0.614 -6.099) 6.467 11.065 ( 0.954 -2.398 1.749) 3.118 11.122 ( -1.207 2.321 1.098) 2.837 11.179 ( 0.525 -0.474 -2.977) 3.060 11.190 ( -0.292 -0.245 -1.693) 1.735 11.305 ( -0.204 -0.703 1.895) 2.031 11.324 ( -0.168 0.928 1.776) 2.011 11.386 ( 0.511 -0.891 0.253) 1.058 11.401 ( 0.843 0.848 -0.182) 1.209 11.511 ( 2.735 0.311 0.969) 2.918 11.547 ( -0.769 0.374 -0.547) 1.015 11.574 ( -0.899 0.290 0.557) 1.097 11.594 ( -2.854 -0.090 -0.304) 2.872 12.256 ( 0.439 0.172 4.368) 4.394 12.264 ( -0.644 0.189 4.580) 4.629 12.493 ( 1.814 0.238 -4.869) 5.201 12.512 ( -1.580 -0.411 -5.095) 5.350 12.894 ( -0.124 -0.043 2.558) 2.561 12.897 ( -0.164 0.203 2.586) 2.599 12.998 ( 0.394 0.057 -1.791) 1.835 13.001 ( -0.375 -0.282 -1.781) 1.842 13.193 ( 2.391 -0.563 1.150) 2.712 13.232 ( -1.464 0.399 0.647) 1.650 13.255 ( 1.981 -0.288 -0.367) 2.035 13.298 ( -2.712 0.501 -1.049) 2.950 ======================= Grid point 31 (13/27) ======================= q-point: ( 0.20 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.453 ( 9.808 0.000 9.293) 13.511 0.683 ( 12.154 0.000 8.319) 14.728 0.793 ( 9.257 0.000 -5.400) 10.717 0.836 ( 1.830 0.000 -0.614) 1.931 0.920 ( 3.519 0.000 3.869) 5.230 0.922 ( -0.872 -0.000 -0.288) 0.919 1.047 ( 7.938 0.000 1.023) 8.004 1.119 ( -2.277 -0.000 -1.829) 2.921 1.165 ( 13.523 0.000 2.739) 13.798 1.213 ( 12.891 0.000 6.605) 14.485 1.220 ( 2.073 0.000 -6.039) 6.385 1.304 ( -0.320 -0.000 2.451) 2.472 1.314 ( 4.616 0.000 2.889) 5.446 1.415 ( -0.121 -0.000 -2.665) 2.668 1.435 ( -2.478 -0.000 0.539) 2.536 1.537 ( 1.308 0.000 -0.683) 1.476 1.551 ( 0.261 0.000 1.169) 1.198 1.619 ( 1.234 0.000 -1.074) 1.636 1.658 ( -1.330 -0.000 -0.150) 1.339 1.716 ( 3.634 0.000 -2.357) 4.331 1.796 ( -5.205 -0.000 -0.216) 5.209 1.818 ( 10.147 0.000 -3.313) 10.674 1.849 ( -3.881 -0.000 -4.926) 6.271 1.880 ( 0.978 0.000 -0.828) 1.282 1.953 ( -5.427 -0.000 -5.290) 7.579 1.982 ( -4.013 -0.000 -2.632) 4.799 2.075 ( -8.433 -0.000 1.710) 8.604 2.085 ( 2.173 0.000 1.491) 2.635 2.107 ( -2.172 -0.000 0.402) 2.209 2.136 ( -1.034 -0.000 0.211) 1.055 2.226 ( -8.769 -0.000 -0.234) 8.772 2.261 ( -8.130 -0.000 -1.584) 8.283 2.352 ( 3.982 0.000 0.726) 4.047 2.360 ( 2.924 0.000 3.376) 4.466 2.389 ( 3.147 0.000 4.903) 5.826 2.503 ( -7.377 -0.000 6.308) 9.706 2.538 ( -3.382 -0.000 3.272) 4.706 2.559 ( -0.913 -0.000 -0.502) 1.042 2.816 ( 4.307 0.000 1.501) 4.561 2.846 ( -6.702 -0.000 -0.273) 6.708 2.885 ( -6.238 -0.000 0.578) 6.264 2.950 ( 1.752 0.000 -2.041) 2.690 3.030 ( 5.749 0.000 -3.787) 6.884 3.115 ( -9.573 -0.000 -6.860) 11.777 3.294 ( 7.862 0.000 0.536) 7.880 3.318 ( 7.310 0.000 -0.503) 7.328 3.465 ( -6.576 -0.000 1.243) 6.692 3.529 ( -7.471 -0.000 -1.867) 7.701 3.624 ( 6.959 0.000 1.313) 7.082 3.717 ( 4.174 0.000 -3.080) 5.187 3.777 ( -3.078 -0.000 0.282) 3.090 3.795 ( -2.894 -0.000 0.215) 2.902 3.926 ( 2.574 0.000 3.027) 3.973 3.980 ( -3.027 -0.000 1.338) 3.310 4.071 ( 5.488 0.000 -4.468) 7.077 4.083 ( -3.546 -0.000 -3.737) 5.152 4.265 ( -3.529 -0.000 4.248) 5.522 4.289 ( 4.171 0.000 4.271) 5.970 4.397 ( 4.231 0.000 1.150) 4.384 4.428 ( -3.756 -0.000 0.556) 3.797 4.497 ( 5.941 0.000 0.178) 5.943 4.590 ( 1.706 0.000 -1.877) 2.537 4.626 ( -1.761 -0.000 -0.239) 1.777 4.695 ( -5.150 -0.000 -2.381) 5.673 4.866 ( 3.621 0.000 2.015) 4.144 4.935 ( 2.046 0.000 -0.586) 2.128 4.956 ( -0.660 -0.000 1.369) 1.519 5.010 ( 2.310 0.000 0.974) 2.507 5.034 ( -1.262 -0.000 -1.768) 2.172 5.077 ( 1.961 0.000 -1.632) 2.552 5.141 ( -1.957 -0.000 0.882) 2.147 5.161 ( -2.877 -0.000 0.343) 2.897 6.821 ( 2.276 0.000 0.956) 2.468 6.880 ( 2.493 0.000 -1.622) 2.974 6.949 ( -1.807 -0.000 0.904) 2.020 6.981 ( -1.971 -0.000 -0.500) 2.034 7.170 ( 0.908 0.000 1.237) 1.534 7.184 ( -3.625 -0.000 0.333) 3.641 7.213 ( -2.274 -0.000 -0.222) 2.285 7.244 ( 3.335 0.000 -1.203) 3.546 9.336 ( 2.674 0.000 0.008) 2.674 9.344 ( 3.056 0.000 -0.379) 3.079 9.399 ( -2.513 -0.000 0.248) 2.525 9.409 ( -2.735 -0.000 -0.165) 2.740 9.718 ( -1.804 -0.000 0.735) 1.948 9.735 ( 1.846 0.000 -0.008) 1.846 9.794 ( -1.308 -0.000 1.434) 1.941 9.821 ( 0.552 0.000 0.626) 0.835 9.848 ( 0.055 0.000 -0.548) 0.551 9.870 ( -0.385 -0.000 -0.534) 0.658 9.874 ( 0.342 0.000 -0.697) 0.777 9.975 ( 5.376 0.000 -8.771) 10.287 10.437 ( 0.697 0.000 5.042) 5.090 10.524 ( -3.304 -0.000 6.458) 7.254 10.745 ( 1.378 0.000 -7.396) 7.524 10.793 ( -2.531 -0.000 -5.054) 5.653 11.018 ( 0.807 0.000 2.337) 2.472 11.158 ( -0.307 -0.000 -2.368) 2.388 11.173 ( 0.303 0.000 1.133) 1.173 11.177 ( -0.443 -0.000 -1.651) 1.710 11.300 ( -0.817 -0.000 0.734) 1.098 11.331 ( 0.297 0.000 0.221) 0.370 11.376 ( 0.687 0.000 1.765) 1.894 11.421 ( 1.631 0.000 -0.599) 1.738 11.517 ( 2.233 0.000 1.170) 2.521 11.555 ( -1.964 -0.000 -0.403) 2.005 11.580 ( -0.594 -0.000 0.303) 0.667 11.593 ( -3.284 -0.000 -0.233) 3.292 12.261 ( 0.305 0.000 4.399) 4.409 12.270 ( -1.019 -0.000 4.319) 4.438 12.498 ( 1.917 0.000 -4.913) 5.274 12.503 ( -1.273 -0.000 -4.701) 4.870 12.893 ( -0.336 -0.000 2.686) 2.707 12.901 ( -0.434 -0.000 2.275) 2.315 12.995 ( 0.052 0.000 -1.632) 1.633 13.000 ( 0.683 0.000 -1.800) 1.925 13.182 ( 2.455 0.000 1.261) 2.760 13.238 ( 0.454 0.000 -0.404) 0.607 13.251 ( -0.022 -0.000 0.603) 0.603 13.308 ( -2.884 -0.000 -1.101) 3.087 ======================= Grid point 32 (14/27) ======================= q-point: ( 0.40 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.605 ( 9.992 -1.009 5.358) 11.383 0.784 ( 0.637 7.141 -0.066) 7.170 0.854 ( 0.578 1.494 -2.242) 2.755 0.880 ( 10.557 -1.559 2.953) 11.073 0.939 ( 5.587 0.014 -4.037) 6.893 1.006 ( -2.922 3.291 -4.322) 6.168 1.041 ( 2.122 -4.682 1.021) 5.241 1.143 ( 3.808 -1.909 -0.808) 4.336 1.195 ( -0.013 3.421 1.367) 3.684 1.242 ( -0.567 2.555 1.417) 2.976 1.289 ( 0.975 -1.306 -0.022) 1.630 1.315 ( -0.321 -0.990 1.025) 1.460 1.364 ( -3.158 1.188 2.027) 3.936 1.424 ( -5.159 -1.396 2.406) 5.861 1.449 ( -3.551 3.094 0.731) 4.766 1.501 ( 0.062 -0.730 4.198) 4.261 1.593 ( -1.991 0.079 -1.598) 2.554 1.613 ( -5.005 0.593 0.707) 5.089 1.647 ( -0.969 0.020 -0.181) 0.986 1.674 ( 10.066 -1.401 0.827) 10.197 1.755 ( -9.346 -0.518 -1.784) 9.529 1.780 ( -5.425 1.407 -4.408) 7.131 1.826 ( 0.837 -0.708 -5.709) 5.813 1.864 ( -13.243 0.067 0.954) 13.277 1.945 ( -2.226 -0.918 -2.099) 3.194 1.962 ( 9.566 0.109 -4.041) 10.385 2.021 ( -0.939 -0.934 3.134) 3.402 2.071 ( 3.874 -0.782 -0.396) 3.972 2.139 ( -0.981 0.597 0.055) 1.150 2.163 ( 4.876 0.024 0.566) 4.909 2.167 ( -2.132 0.585 -0.567) 2.282 2.204 ( 6.234 -1.727 -0.808) 6.519 2.359 ( -0.791 0.378 0.527) 1.023 2.364 ( -6.553 -0.333 5.437) 8.522 2.415 ( 2.113 1.148 0.087) 2.407 2.466 ( 2.051 -0.577 4.804) 5.256 2.521 ( 3.907 -0.024 4.106) 5.668 2.589 ( 3.444 0.406 -0.337) 3.484 2.779 ( -3.793 -0.559 1.369) 4.071 2.838 ( -2.582 -1.795 -0.105) 3.147 2.906 ( 8.685 0.574 1.545) 8.840 2.979 ( -1.346 0.980 -2.937) 3.376 2.998 ( -1.287 0.080 -2.524) 2.834 3.120 ( 7.798 0.310 -6.768) 10.330 3.352 ( -8.167 0.716 0.360) 8.207 3.385 ( 1.434 -0.108 -0.255) 1.461 3.411 ( -4.906 0.325 -0.951) 5.008 3.433 ( 6.185 -1.699 -0.826) 6.467 3.683 ( -3.341 0.240 -0.104) 3.351 3.690 ( -3.807 0.017 -0.088) 3.808 3.735 ( -1.816 -0.432 0.889) 2.068 3.803 ( 3.098 0.052 -1.557) 3.468 3.938 ( -2.776 0.073 1.478) 3.146 3.966 ( 2.650 -0.361 3.593) 4.478 4.038 ( -3.045 -0.224 -3.018) 4.293 4.133 ( 4.461 0.761 -4.862) 6.642 4.213 ( -4.195 -0.217 4.827) 6.398 4.310 ( 0.551 0.720 1.225) 1.524 4.396 ( -0.639 0.070 2.716) 2.791 4.458 ( 3.851 0.113 -0.230) 3.859 4.522 ( -6.826 -0.284 0.635) 6.861 4.596 ( 4.777 -0.619 -0.140) 4.819 4.628 ( -3.108 -0.413 -1.622) 3.531 4.694 ( 6.003 -0.233 -2.110) 6.367 4.911 ( 1.172 0.077 1.301) 1.753 4.915 ( -1.340 0.411 1.106) 1.786 4.977 ( 1.540 -0.218 0.580) 1.660 5.004 ( -1.040 0.912 -0.982) 1.696 5.055 ( 1.995 -1.016 0.360) 2.267 5.093 ( -0.606 0.719 -0.945) 1.333 5.120 ( -1.716 -0.103 0.225) 1.734 5.133 ( 0.875 -0.366 -0.193) 0.967 6.865 ( 2.761 -0.941 0.971) 3.074 6.901 ( -0.964 0.641 -0.001) 1.158 6.936 ( 2.013 -0.203 -0.475) 2.079 6.947 ( -1.983 0.778 -0.465) 2.181 7.131 ( -4.304 -0.469 0.757) 4.396 7.168 ( -2.308 -0.603 -0.591) 2.458 7.197 ( 0.363 -0.154 1.480) 1.532 7.283 ( 3.147 0.849 -1.762) 3.706 9.358 ( -2.479 0.258 0.034) 2.493 9.364 ( -1.860 0.208 -0.306) 1.896 9.382 ( 2.067 -0.117 0.315) 2.095 9.393 ( 3.126 -0.157 -0.212) 3.137 9.696 ( -2.274 -0.626 0.512) 2.414 9.725 ( -3.469 -1.168 -0.840) 3.755 9.802 ( 1.523 0.313 2.362) 2.828 9.830 ( 0.556 0.294 0.726) 0.961 9.843 ( -0.286 0.278 -0.050) 0.402 9.866 ( -0.258 -0.062 -0.369) 0.454 9.878 ( 0.231 0.028 -0.514) 0.564 9.986 ( 2.237 3.331 -5.157) 6.534 10.451 ( 0.775 -0.492 5.232) 5.312 10.480 ( -1.738 0.764 5.810) 6.112 10.756 ( -2.304 0.240 -5.498) 5.966 10.764 ( 1.358 -0.196 -7.469) 7.594 11.045 ( 1.130 -1.550 2.133) 2.868 11.139 ( -0.890 1.373 0.579) 1.736 11.177 ( 0.022 -0.384 -0.823) 0.909 11.182 ( 0.372 -0.372 -3.349) 3.390 11.296 ( -0.003 -0.310 1.884) 1.909 11.332 ( -0.072 0.285 1.304) 1.337 11.381 ( -0.296 -0.166 1.080) 1.132 11.426 ( 0.401 0.974 -0.626) 1.226 11.504 ( -3.916 -0.110 0.792) 3.997 11.537 ( -1.247 -0.174 -0.654) 1.419 11.567 ( 1.252 -0.096 0.955) 1.578 11.599 ( 2.272 0.144 -0.465) 2.324 12.255 ( -0.880 0.073 4.254) 4.344 12.264 ( 0.335 0.131 4.776) 4.789 12.485 ( -1.476 -0.165 -4.636) 4.868 12.523 ( 1.799 0.177 -5.420) 5.714 12.891 ( -0.153 -0.112 3.018) 3.023 12.895 ( -0.225 0.022 2.359) 2.370 12.997 ( 0.087 -0.025 -1.818) 1.821 13.010 ( 0.893 0.178 -2.046) 2.239 13.211 ( -2.159 0.345 0.998) 2.403 13.218 ( 2.061 -0.313 1.086) 2.351 13.265 ( -2.834 0.208 -0.644) 2.914 13.283 ( 2.465 -0.299 -0.992) 2.674 ======================= Grid point 33 (15/27) ======================= q-point: (-0.40 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.534 ( -3.547 11.442 -0.742) 12.002 0.775 ( -1.757 4.723 -1.701) 5.319 0.792 ( -0.148 3.897 1.898) 4.337 0.863 ( 2.607 1.871 0.636) 3.271 0.984 ( 2.071 3.496 -0.376) 4.081 1.056 ( 5.321 1.881 -4.404) 7.159 1.111 ( -0.515 0.788 1.158) 1.493 1.118 ( -2.772 2.295 6.466) 7.400 1.153 ( -1.530 2.255 0.841) 2.852 1.203 ( -2.663 1.670 0.197) 3.149 1.246 ( -5.620 2.429 0.380) 6.135 1.263 ( 0.193 -0.452 -1.432) 1.514 1.293 ( -2.633 0.925 0.009) 2.791 1.327 ( -6.402 -0.486 -1.395) 6.570 1.401 ( -1.510 -2.206 1.134) 2.904 1.494 ( -5.949 1.948 1.955) 6.558 1.498 ( -1.379 -0.176 2.742) 3.075 1.592 ( -5.867 -1.961 0.720) 6.228 1.597 ( 0.474 -0.839 -0.030) 0.964 1.633 ( -4.710 -1.319 -0.394) 4.908 1.718 ( -3.217 -0.172 0.616) 3.280 1.737 ( -0.352 -0.978 -5.838) 5.930 1.832 ( -3.880 -1.894 -5.362) 6.884 1.916 ( -0.799 -1.810 -5.240) 5.601 1.940 ( 7.877 -1.245 2.377) 8.321 2.033 ( 2.331 -0.292 -1.004) 2.555 2.052 ( 2.241 -1.924 3.748) 4.772 2.108 ( -0.019 0.753 0.416) 0.861 2.113 ( 0.131 0.189 0.893) 0.922 2.216 ( -0.168 -0.523 2.986) 3.036 2.263 ( 9.013 -0.197 0.828) 9.053 2.299 ( 1.556 -1.994 1.455) 2.918 2.330 ( 3.764 -0.833 -0.391) 3.875 2.343 ( 0.466 0.672 -0.588) 1.008 2.418 ( 1.330 1.890 -0.819) 2.452 2.458 ( -2.442 -0.247 1.200) 2.732 2.592 ( 3.120 0.727 -0.321) 3.220 2.659 ( 7.745 -0.549 2.124) 8.050 2.761 ( -1.254 -1.378 2.315) 2.972 2.844 ( -3.713 -1.941 1.572) 4.474 2.890 ( -2.908 -0.452 -3.086) 4.264 3.041 ( 7.347 0.505 1.146) 7.453 3.056 ( 7.175 1.022 0.328) 7.255 3.218 ( 1.439 1.445 -1.759) 2.693 3.259 ( -2.983 -0.011 -3.210) 4.382 3.273 ( 1.367 0.669 -4.289) 4.551 3.475 ( 2.887 -1.637 1.500) 3.642 3.535 ( 1.463 -1.927 -1.194) 2.698 3.555 ( -8.443 0.838 0.063) 8.485 3.608 ( -8.290 -0.345 -2.413) 8.641 3.760 ( 1.044 -1.044 1.706) 2.257 3.835 ( 1.495 -0.031 -1.415) 2.059 3.903 ( -1.821 0.210 1.398) 2.306 3.988 ( -1.829 -0.507 -1.455) 2.392 4.030 ( 3.071 0.377 2.147) 3.766 4.159 ( -4.548 -0.708 5.604) 7.252 4.166 ( 2.637 1.222 -4.243) 5.142 4.305 ( -0.390 -0.468 -0.293) 0.676 4.395 ( 1.121 0.892 4.021) 4.269 4.443 ( -4.543 -0.052 0.715) 4.599 4.497 ( 2.471 0.511 -0.762) 2.636 4.551 ( -4.169 -0.045 -2.828) 5.038 4.701 ( 5.056 0.031 0.910) 5.137 4.766 ( 4.135 0.112 -1.536) 4.412 4.857 ( -3.179 1.038 1.203) 3.554 4.926 ( -0.807 0.021 -1.128) 1.387 4.980 ( 0.662 0.724 0.946) 1.363 4.994 ( 0.092 0.260 1.351) 1.379 5.059 ( -1.130 0.662 -0.701) 1.485 5.079 ( -0.180 0.604 -1.418) 1.552 5.120 ( 0.853 -1.404 1.250) 2.065 5.174 ( 1.938 -1.045 -0.846) 2.359 6.859 ( -1.229 1.684 0.652) 2.184 6.894 ( -1.064 1.177 -0.792) 1.774 6.930 ( 1.970 -0.896 1.166) 2.459 6.982 ( 2.437 -0.651 -0.940) 2.692 7.094 ( -3.153 -1.527 1.056) 3.659 7.146 ( -2.772 -1.443 -1.056) 3.299 7.214 ( 1.033 -0.389 1.620) 1.961 7.296 ( 1.741 1.532 -1.652) 2.847 9.320 ( -1.901 0.509 0.057) 1.969 9.327 ( -1.676 0.575 -0.211) 1.784 9.419 ( 1.916 -0.267 0.302) 1.958 9.435 ( 2.170 -0.200 -0.321) 2.202 9.675 ( -2.067 -0.444 0.155) 2.120 9.690 ( -4.381 -1.074 -0.594) 4.549 9.810 ( 1.276 1.330 2.427) 3.047 9.825 ( -0.406 -0.049 0.278) 0.494 9.833 ( -0.190 0.341 0.339) 0.517 9.862 ( -0.318 0.170 -0.132) 0.384 9.880 ( 0.144 0.034 -0.548) 0.568 9.954 ( 1.459 3.205 -3.264) 4.801 10.451 ( -0.702 0.683 5.224) 5.315 10.474 ( 0.615 -1.146 5.734) 5.880 10.727 ( -1.276 0.186 -5.941) 6.079 10.789 ( 1.001 -0.744 -7.064) 7.173 11.095 ( 0.883 -2.462 1.694) 3.117 11.096 ( -0.507 2.330 1.256) 2.695 11.177 ( -0.339 -0.013 -2.442) 2.466 11.195 ( 0.348 -0.106 -2.489) 2.516 11.307 ( -0.076 -0.952 2.294) 2.485 11.324 ( 0.770 0.699 2.002) 2.256 11.373 ( -1.590 -0.483 0.113) 1.666 11.403 ( -0.320 1.694 -0.499) 1.795 11.470 ( -1.794 -0.778 1.405) 2.408 11.524 ( -1.025 -0.800 -0.896) 1.579 11.601 ( 2.063 -0.357 0.738) 2.220 11.627 ( 1.750 -0.029 -0.393) 1.793 12.247 ( -0.411 -0.179 4.164) 4.188 12.268 ( 0.289 -0.059 5.077) 5.086 12.470 ( -1.083 -0.130 -4.558) 4.687 12.538 ( 1.044 0.401 -5.709) 5.817 12.893 ( 0.053 -0.295 3.079) 3.093 12.894 ( -0.009 -0.083 2.357) 2.359 12.997 ( -0.010 0.114 -1.872) 1.876 13.016 ( 0.680 0.476 -2.155) 2.309 13.175 ( -1.567 0.653 1.049) 1.996 13.221 ( -1.670 0.147 -0.814) 1.863 13.255 ( 1.118 -0.398 1.458) 1.880 13.319 ( 1.562 -0.576 -1.129) 2.012 ======================= Grid point 34 (16/27) ======================= q-point: (-0.20 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.303 ( -0.000 10.421 4.390) 11.307 0.563 ( -0.000 9.438 10.058) 13.792 0.711 ( -0.000 5.868 -2.961) 6.573 0.846 ( -0.000 6.012 5.334) 8.037 0.926 ( -0.000 3.629 -1.379) 3.883 0.980 ( -0.000 6.750 -1.223) 6.860 0.989 ( -0.000 3.080 2.273) 3.828 1.070 ( -0.000 4.814 4.313) 6.463 1.103 ( -0.000 2.822 -6.039) 6.666 1.124 ( -0.000 2.342 6.849) 7.238 1.258 ( 0.000 -2.428 0.375) 2.456 1.279 ( -0.000 0.044 -1.193) 1.194 1.304 ( 0.000 -1.638 -1.716) 2.372 1.313 ( 0.000 -2.689 -1.812) 3.243 1.373 ( 0.000 -0.015 0.291) 0.291 1.468 ( 0.000 -1.655 1.350) 2.136 1.509 ( 0.000 -0.313 0.814) 0.872 1.550 ( 0.000 -1.511 -0.279) 1.537 1.585 ( -0.000 1.408 -0.768) 1.603 1.669 ( 0.000 -4.947 5.654) 7.512 1.719 ( -0.000 0.321 -3.710) 3.724 1.797 ( 0.000 -1.610 -6.085) 6.294 1.800 ( 0.000 -1.961 -6.449) 6.741 1.957 ( 0.000 -2.227 -5.548) 5.978 1.988 ( -0.000 0.062 2.172) 2.173 2.052 ( 0.000 -0.112 -1.023) 1.029 2.063 ( -0.000 0.806 0.236) 0.839 2.103 ( -0.000 0.311 -0.858) 0.913 2.166 ( 0.000 -2.662 4.644) 5.353 2.204 ( 0.000 -1.206 7.383) 7.481 2.292 ( -0.000 1.249 2.810) 3.075 2.356 ( 0.000 -1.318 0.314) 1.355 2.379 ( 0.000 -1.410 -0.576) 1.524 2.390 ( -0.000 1.212 -2.036) 2.369 2.399 ( -0.000 0.661 4.017) 4.071 2.417 ( 0.000 -0.860 -7.416) 7.465 2.601 ( -0.000 0.240 -0.873) 0.905 2.765 ( 0.000 -1.185 -5.172) 5.306 2.774 ( 0.000 -0.720 2.084) 2.205 2.801 ( 0.000 -0.955 10.357) 10.401 2.906 ( 0.000 -1.416 -2.559) 2.925 3.077 ( -0.000 1.472 -0.617) 1.596 3.079 ( 0.000 -0.447 2.101) 2.148 3.181 ( -0.000 1.209 -1.844) 2.206 3.246 ( -0.000 1.854 0.314) 1.881 3.388 ( -0.000 1.271 1.309) 1.825 3.418 ( 0.000 -1.771 -7.872) 8.069 3.465 ( -0.000 1.820 -1.756) 2.529 3.565 ( 0.000 -3.193 -0.508) 3.233 3.610 ( 0.000 -2.035 -1.389) 2.464 3.785 ( 0.000 -1.169 1.388) 1.815 3.845 ( -0.000 0.087 -1.063) 1.067 3.884 ( -0.000 0.352 1.281) 1.328 3.969 ( -0.000 0.497 -2.466) 2.515 4.057 ( -0.000 0.525 1.938) 2.008 4.136 ( 0.000 -1.718 7.202) 7.404 4.161 ( -0.000 1.571 -3.597) 3.925 4.314 ( 0.000 -0.350 -0.624) 0.716 4.386 ( -0.000 1.141 5.229) 5.352 4.409 ( -0.000 0.071 0.278) 0.287 4.508 ( -0.000 0.438 -0.726) 0.848 4.516 ( -0.000 0.377 -2.871) 2.896 4.729 ( -0.000 0.889 0.708) 1.137 4.797 ( -0.000 0.275 -1.875) 1.895 4.809 ( -0.000 0.903 1.928) 2.129 4.910 ( -0.000 0.715 -2.507) 2.607 4.980 ( -0.000 0.532 1.377) 1.476 4.982 ( -0.000 0.342 1.634) 1.669 5.044 ( -0.000 0.282 -1.059) 1.096 5.066 ( -0.000 0.545 -1.799) 1.880 5.156 ( 0.000 -1.634 1.069) 1.953 5.205 ( 0.000 -0.727 -0.795) 1.077 6.821 ( -0.000 1.735 0.679) 1.863 6.857 ( -0.000 1.653 -0.744) 1.813 6.962 ( 0.000 -0.815 0.935) 1.241 7.008 ( 0.000 -0.343 -0.862) 0.928 7.106 ( 0.000 -2.325 1.279) 2.654 7.154 ( 0.000 -1.696 -0.763) 1.859 7.231 ( 0.000 -0.510 0.945) 1.074 7.281 ( -0.000 1.611 -1.026) 1.910 9.295 ( -0.000 0.642 0.161) 0.662 9.305 ( -0.000 0.550 -0.253) 0.606 9.436 ( 0.000 -0.162 0.309) 0.349 9.453 ( 0.000 -0.106 -0.342) 0.358 9.657 ( 0.000 -0.028 -0.042) 0.051 9.663 ( 0.000 -0.130 -0.195) 0.235 9.791 ( -0.000 1.640 2.404) 2.910 9.820 ( -0.000 0.282 0.321) 0.428 9.832 ( 0.000 -0.205 0.675) 0.705 9.858 ( 0.000 -0.046 -0.255) 0.259 9.881 ( 0.000 -0.013 -0.581) 0.581 9.916 ( -0.000 2.605 -2.606) 3.685 10.436 ( -0.000 0.555 5.016) 5.046 10.507 ( 0.000 -2.236 6.711) 7.074 10.715 ( -0.000 0.159 -6.311) 6.313 10.812 ( 0.000 -1.023 -6.107) 6.192 11.052 ( -0.000 2.332 1.791) 2.940 11.144 ( 0.000 -2.451 1.061) 2.671 11.172 ( -0.000 0.335 -3.921) 3.935 11.187 ( -0.000 1.016 -0.114) 1.022 11.324 ( 0.000 -1.032 2.002) 2.252 11.332 ( 0.000 -0.098 0.919) 0.925 11.363 ( 0.000 -0.433 -0.361) 0.564 11.369 ( -0.000 1.691 -0.416) 1.741 11.478 ( 0.000 -1.138 1.626) 1.984 11.533 ( 0.000 -0.861 -0.825) 1.193 11.624 ( 0.000 -0.499 0.507) 0.711 11.643 ( 0.000 -0.210 -0.276) 0.347 12.249 ( 0.000 -0.310 4.067) 4.079 12.274 ( 0.000 -0.433 5.014) 5.032 12.464 ( 0.000 -0.121 -4.470) 4.472 12.536 ( -0.000 0.601 -5.505) 5.537 12.897 ( 0.000 -0.139 2.285) 2.289 12.900 ( 0.000 -0.404 2.784) 2.813 12.994 ( -0.000 0.168 -1.748) 1.756 13.011 ( -0.000 0.667 -1.928) 2.040 13.152 ( -0.000 0.624 1.194) 1.348 13.205 ( -0.000 0.209 -0.937) 0.960 13.271 ( 0.000 -0.434 1.511) 1.572 13.341 ( 0.000 -0.625 -1.250) 1.397 ======================= Grid point 37 (17/27) ======================= q-point: ( 0.40 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.733 ( 8.639 0.000 2.475) 8.987 0.895 ( 1.071 0.000 -0.887) 1.390 0.919 ( 4.878 0.000 -2.431) 5.450 0.945 ( -3.918 -0.000 -3.180) 5.047 1.007 ( 5.762 0.000 -3.103) 6.544 1.022 ( 2.990 0.000 2.246) 3.740 1.035 ( 6.917 0.000 -5.261) 8.691 1.156 ( 0.926 0.000 -4.706) 4.796 1.192 ( -5.464 -0.000 4.284) 6.943 1.260 ( -2.236 -0.000 0.372) 2.267 1.278 ( -4.055 -0.000 0.171) 4.059 1.278 ( 1.977 0.000 1.141) 2.283 1.322 ( -3.229 -0.000 2.916) 4.350 1.347 ( -7.276 -0.000 -1.027) 7.348 1.401 ( -6.140 -0.000 -0.683) 6.178 1.477 ( -0.723 -0.000 6.608) 6.647 1.528 ( -7.583 -0.000 -3.238) 8.245 1.538 ( -2.410 -0.000 4.275) 4.908 1.583 ( -6.925 -0.000 0.485) 6.942 1.635 ( 0.040 0.000 0.566) 0.567 1.716 ( -5.795 -0.000 1.332) 5.946 1.747 ( -2.712 -0.000 -3.503) 4.430 1.780 ( -5.919 -0.000 -4.245) 7.284 1.872 ( -1.437 -0.000 -5.420) 5.607 1.904 ( 11.098 0.000 3.354) 11.594 1.984 ( 0.926 0.000 6.149) 6.218 2.030 ( 1.549 0.000 -1.907) 2.457 2.128 ( 1.191 0.000 0.392) 1.254 2.137 ( -0.122 -0.000 0.358) 0.379 2.219 ( 5.194 0.000 -3.352) 6.182 2.228 ( -2.870 -0.000 4.878) 5.660 2.259 ( 7.043 0.000 1.193) 7.144 2.321 ( 3.570 0.000 1.486) 3.867 2.368 ( 2.592 0.000 -1.678) 3.088 2.451 ( -1.289 -0.000 3.517) 3.745 2.464 ( 1.827 0.000 -2.560) 3.145 2.625 ( 8.046 0.000 0.762) 8.082 2.630 ( 2.408 0.000 -0.605) 2.482 2.732 ( -2.340 -0.000 2.015) 3.088 2.799 ( -1.317 -0.000 2.778) 3.075 2.884 ( -5.778 -0.000 -2.571) 6.324 3.050 ( 7.766 0.000 2.263) 8.089 3.077 ( 5.050 0.000 -1.736) 5.340 3.233 ( 6.712 0.000 -6.869) 9.604 3.263 ( -2.418 -0.000 -0.343) 2.442 3.292 ( -5.020 -0.000 -2.729) 5.713 3.450 ( 2.948 0.000 0.715) 3.034 3.482 ( 3.177 0.000 -0.789) 3.273 3.569 ( -10.777 -0.000 0.481) 10.788 3.611 ( -7.858 -0.000 -1.907) 8.086 3.741 ( 1.112 0.000 1.947) 2.242 3.834 ( 1.336 0.000 -1.899) 2.321 3.907 ( -1.504 -0.000 1.442) 2.084 3.977 ( -0.980 -0.000 -0.350) 1.040 4.033 ( 2.914 0.000 3.217) 4.341 4.152 ( -4.545 -0.000 4.883) 6.671 4.191 ( 2.875 0.000 -5.159) 5.906 4.292 ( -1.835 -0.000 -0.397) 1.878 4.419 ( 2.032 0.000 4.026) 4.509 4.433 ( -4.831 -0.000 0.284) 4.839 4.507 ( 2.471 0.000 -0.407) 2.505 4.544 ( -4.559 -0.000 -3.289) 5.621 4.695 ( 6.382 0.000 1.066) 6.470 4.770 ( 4.926 0.000 -1.767) 5.233 4.878 ( -3.428 -0.000 1.106) 3.602 4.927 ( -0.475 -0.000 -0.400) 0.621 4.992 ( 0.688 0.000 1.533) 1.680 5.003 ( 0.418 0.000 0.504) 0.655 5.075 ( 1.657 0.000 0.575) 1.754 5.076 ( -2.185 -0.000 -0.066) 2.186 5.108 ( -0.255 -0.000 -0.442) 0.510 5.148 ( 1.582 0.000 -1.165) 1.965 6.891 ( -1.094 -0.000 0.473) 1.192 6.895 ( 2.465 0.000 0.693) 2.561 6.934 ( -0.733 -0.000 -0.046) 0.735 6.969 ( 2.853 0.000 -1.058) 3.043 7.065 ( -4.152 -0.000 1.012) 4.274 7.118 ( -3.230 -0.000 -1.145) 3.427 7.206 ( 0.618 0.000 2.338) 2.418 7.326 ( 1.920 0.000 -2.414) 3.084 9.331 ( -1.657 -0.000 0.084) 1.659 9.338 ( -1.653 -0.000 -0.256) 1.673 9.414 ( 2.031 0.000 0.344) 2.060 9.431 ( 2.272 0.000 -0.357) 2.300 9.666 ( -1.386 -0.000 0.172) 1.397 9.673 ( -2.376 -0.000 -0.164) 2.382 9.816 ( 0.500 0.000 0.814) 0.955 9.840 ( -0.335 -0.000 -0.227) 0.404 9.848 ( 0.759 0.000 2.284) 2.406 9.863 ( -0.111 -0.000 -0.027) 0.114 9.880 ( 0.000 0.000 -0.308) 0.308 10.022 ( -0.144 -0.000 -4.509) 4.512 10.455 ( 0.471 0.000 5.286) 5.307 10.466 ( -1.023 -0.000 5.452) 5.547 10.731 ( -1.441 -0.000 -5.399) 5.588 10.776 ( 0.697 0.000 -7.897) 7.928 11.046 ( 0.881 0.000 2.279) 2.444 11.142 ( -0.436 -0.000 0.489) 0.655 11.171 ( -0.235 -0.000 -0.298) 0.379 11.187 ( 0.566 0.000 -3.989) 4.029 11.292 ( -0.114 -0.000 1.929) 1.932 11.336 ( 0.356 0.000 0.920) 0.987 11.369 ( -1.201 -0.000 1.864) 2.217 11.438 ( 0.016 0.000 -0.755) 0.755 11.456 ( -2.441 -0.000 1.193) 2.716 11.508 ( -1.476 -0.000 -0.909) 1.734 11.594 ( 1.829 0.000 0.893) 2.035 11.628 ( 1.560 0.000 -0.516) 1.643 12.245 ( -0.611 -0.000 4.181) 4.226 12.269 ( 0.216 0.000 5.180) 5.185 12.467 ( -0.939 -0.000 -4.513) 4.610 12.544 ( 1.079 0.000 -5.892) 5.990 12.888 ( -0.037 -0.000 3.418) 3.419 12.893 ( -0.123 -0.000 2.354) 2.358 12.999 ( 0.144 0.000 -2.012) 2.017 13.025 ( 0.851 0.000 -2.467) 2.609 13.189 ( -1.355 -0.000 0.876) 1.614 13.222 ( -1.502 -0.000 -0.506) 1.585 13.248 ( 0.730 0.000 1.379) 1.560 13.308 ( 1.487 0.000 -1.068) 1.831 ======================= Grid point 38 (18/27) ======================= q-point: (-0.40 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.725 ( -0.000 10.204 -5.251) 11.475 0.842 ( -0.000 3.115 -2.311) 3.879 0.866 ( -0.000 5.247 1.741) 5.528 0.940 ( -0.000 2.352 2.181) 3.208 1.031 ( -0.000 0.365 0.370) 0.520 1.116 ( 0.000 -1.358 -5.260) 5.433 1.120 ( 0.000 -3.061 4.028) 5.059 1.144 ( 0.000 -0.340 -6.608) 6.617 1.163 ( -0.000 3.291 3.330) 4.682 1.163 ( -0.000 1.757 -2.669) 3.195 1.235 ( -0.000 1.940 1.155) 2.258 1.279 ( 0.000 -0.679 -2.207) 2.309 1.282 ( -0.000 2.253 0.055) 2.253 1.294 ( -0.000 0.679 -1.619) 1.755 1.355 ( 0.000 -0.624 0.579) 0.852 1.489 ( 0.000 -0.029 -2.899) 2.899 1.495 ( 0.000 -2.345 6.416) 6.831 1.508 ( -0.000 1.766 5.840) 6.101 1.519 ( 0.000 -1.106 7.149) 7.234 1.630 ( -0.000 0.915 1.033) 1.380 1.696 ( 0.000 -0.971 -1.350) 1.663 1.735 ( 0.000 -1.150 -4.534) 4.677 1.742 ( 0.000 -1.232 -4.413) 4.582 1.883 ( 0.000 -1.651 -6.593) 6.796 1.959 ( 0.000 -1.459 2.876) 3.225 2.035 ( 0.000 -0.589 0.722) 0.931 2.057 ( 0.000 -1.527 2.413) 2.855 2.126 ( -0.000 0.921 0.966) 1.335 2.130 ( -0.000 0.875 0.212) 0.900 2.186 ( -0.000 0.255 7.736) 7.740 2.273 ( 0.000 -2.496 -2.100) 3.262 2.305 ( 0.000 -0.501 3.723) 3.757 2.361 ( -0.000 0.275 -0.165) 0.321 2.417 ( -0.000 0.894 3.410) 3.526 2.422 ( -0.000 0.388 -5.647) 5.661 2.461 ( -0.000 1.571 -3.081) 3.459 2.632 ( -0.000 1.442 -1.959) 2.432 2.714 ( 0.000 -1.668 -5.757) 5.994 2.726 ( 0.000 -1.334 2.873) 3.168 2.782 ( 0.000 -0.287 10.465) 10.469 2.857 ( 0.000 -1.085 -2.418) 2.650 3.073 ( 0.000 -0.064 2.173) 2.174 3.112 ( -0.000 0.502 -2.069) 2.129 3.208 ( -0.000 0.393 -3.034) 3.059 3.306 ( -0.000 1.392 -1.263) 1.880 3.364 ( 0.000 -1.316 -6.366) 6.501 3.430 ( -0.000 0.867 1.455) 1.694 3.477 ( 0.000 -1.159 0.977) 1.515 3.518 ( -0.000 0.965 -2.143) 2.351 3.530 ( 0.000 -2.123 -0.994) 2.344 3.754 ( 0.000 -0.559 1.846) 1.929 3.842 ( 0.000 -0.102 -1.769) 1.772 3.896 ( -0.000 0.235 1.394) 1.414 3.969 ( 0.000 -0.202 -1.663) 1.675 4.088 ( -0.000 0.748 1.279) 1.482 4.089 ( 0.000 -0.825 8.605) 8.644 4.206 ( -0.000 0.804 -4.846) 4.912 4.285 ( 0.000 -0.725 -0.565) 0.919 4.403 ( 0.000 -0.501 0.315) 0.591 4.429 ( -0.000 0.994 4.321) 4.434 4.511 ( 0.000 -0.433 -3.520) 3.547 4.522 ( -0.000 0.268 -0.691) 0.741 4.749 ( -0.000 0.172 0.808) 0.826 4.807 ( -0.000 0.257 -1.360) 1.384 4.838 ( -0.000 0.628 1.425) 1.557 4.916 ( 0.000 -0.012 -1.918) 1.918 4.994 ( -0.000 0.247 1.797) 1.814 5.006 ( -0.000 0.674 2.029) 2.139 5.055 ( -0.000 0.227 -0.604) 0.646 5.089 ( -0.000 0.181 -1.054) 1.069 5.108 ( 0.000 -0.478 0.797) 0.929 5.169 ( 0.000 -0.969 -1.164) 1.515 6.874 ( -0.000 1.031 0.572) 1.179 6.905 ( -0.000 0.687 -0.698) 0.979 6.938 ( 0.000 -0.270 1.275) 1.303 6.996 ( 0.000 -0.236 -1.076) 1.101 7.041 ( 0.000 -1.189 1.160) 1.661 7.100 ( 0.000 -1.059 -1.229) 1.623 7.214 ( 0.000 -0.351 2.273) 2.300 7.331 ( -0.000 0.983 -2.368) 2.564 9.315 ( -0.000 0.406 0.101) 0.418 9.323 ( -0.000 0.361 -0.239) 0.433 9.430 ( 0.000 -0.144 0.350) 0.379 9.448 ( 0.000 -0.105 -0.396) 0.410 9.656 ( 0.000 -0.017 0.055) 0.057 9.658 ( 0.000 -0.132 -0.012) 0.132 9.820 ( 0.000 -0.094 0.346) 0.358 9.835 ( -0.000 0.207 -0.122) 0.241 9.844 ( -0.000 1.057 2.718) 2.916 9.861 ( -0.000 0.122 0.104) 0.160 9.880 ( 0.000 -0.059 -0.487) 0.490 10.004 ( -0.000 1.827 -3.802) 4.218 10.455 ( -0.000 0.408 5.241) 5.257 10.464 ( 0.000 -0.584 5.448) 5.479 10.720 ( -0.000 0.081 -5.569) 5.570 10.785 ( 0.000 -0.450 -7.757) 7.770 11.066 ( 0.000 -1.555 2.134) 2.641 11.126 ( -0.000 1.478 0.768) 1.666 11.172 ( 0.000 -0.269 -1.117) 1.149 11.194 ( 0.000 -0.318 -3.555) 3.570 11.295 ( 0.000 -0.435 2.077) 2.122 11.346 ( 0.000 -0.402 -0.579) 0.705 11.349 ( -0.000 0.683 3.246) 3.317 11.428 ( -0.000 1.260 -0.799) 1.492 11.444 ( 0.000 -0.610 1.586) 1.699 11.503 ( 0.000 -0.597 -0.930) 1.105 11.610 ( 0.000 -0.240 0.750) 0.787 11.639 ( 0.000 -0.008 -0.466) 0.466 12.241 ( 0.000 -0.107 4.158) 4.159 12.270 ( -0.000 0.081 5.339) 5.340 12.461 ( 0.000 -0.033 -4.510) 4.510 12.550 ( -0.000 0.199 -6.028) 6.031 12.889 ( 0.000 -0.184 3.456) 3.461 12.893 ( 0.000 -0.072 2.352) 2.353 12.999 ( -0.000 0.108 -2.042) 2.045 13.029 ( -0.000 0.303 -2.579) 2.597 13.175 ( -0.000 0.513 0.912) 1.047 13.209 ( 0.000 -0.004 -0.530) 0.530 13.258 ( 0.000 -0.273 1.519) 1.544 13.321 ( 0.000 -0.360 -1.107) 1.164 ======================= Grid point 50 (19/27) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.507 ( 0.000 0.000 -8.267) 8.267 0.507 ( 0.000 0.000 8.267) 8.267 0.701 ( 0.000 0.000 -13.733) 13.733 0.701 ( 0.000 0.000 13.733) 13.733 0.818 ( 0.000 0.000 -1.741) 1.741 0.818 ( 0.000 0.000 1.741) 1.741 0.936 ( 0.000 0.000 -0.426) 0.426 0.936 ( 0.000 0.000 0.426) 0.426 1.195 ( 0.000 0.000 -11.684) 11.684 1.195 ( 0.000 0.000 11.684) 11.684 1.221 ( 0.000 0.000 -6.827) 6.827 1.221 ( 0.000 0.000 6.827) 6.827 1.328 ( 0.000 0.000 -1.530) 1.530 1.328 ( 0.000 0.000 1.530) 1.530 1.415 ( 0.000 0.000 -4.468) 4.468 1.415 ( 0.000 0.000 4.468) 4.468 1.552 ( 0.000 0.000 -4.579) 4.579 1.552 ( 0.000 0.000 4.579) 4.579 1.638 ( 0.000 0.000 -7.760) 7.760 1.638 ( 0.000 0.000 7.760) 7.760 1.723 ( 0.000 0.000 -5.169) 5.169 1.723 ( 0.000 0.000 5.169) 5.169 1.892 ( 0.000 0.000 -6.224) 6.224 1.892 ( 0.000 0.000 6.224) 6.224 2.023 ( 0.000 0.000 -1.789) 1.789 2.023 ( 0.000 0.000 1.789) 1.789 2.067 ( 0.000 0.000 -2.035) 2.035 2.067 ( 0.000 0.000 2.035) 2.035 2.294 ( 0.000 0.000 -4.743) 4.743 2.294 ( 0.000 0.000 4.743) 4.743 2.295 ( 0.000 0.000 -0.788) 0.788 2.295 ( 0.000 0.000 0.788) 0.788 2.403 ( 0.000 0.000 -0.564) 0.564 2.403 ( 0.000 0.000 0.564) 0.564 2.408 ( 0.000 0.000 -0.329) 0.329 2.408 ( 0.000 0.000 0.329) 0.329 2.664 ( 0.000 0.000 -5.889) 5.889 2.664 ( 0.000 0.000 5.889) 5.889 2.848 ( 0.000 0.000 -4.434) 4.434 2.848 ( 0.000 0.000 4.434) 4.434 3.000 ( 0.000 0.000 -5.101) 5.101 3.000 ( 0.000 0.000 5.101) 5.101 3.130 ( 0.000 0.000 -1.008) 1.008 3.130 ( 0.000 0.000 1.008) 1.008 3.274 ( 0.000 0.000 -6.354) 6.354 3.274 ( 0.000 0.000 6.354) 6.354 3.392 ( 0.000 0.000 -1.727) 1.727 3.392 ( 0.000 0.000 1.727) 1.727 3.622 ( 0.000 0.000 -0.737) 0.737 3.622 ( 0.000 0.000 0.737) 0.737 3.825 ( 0.000 0.000 -0.556) 0.556 3.825 ( 0.000 0.000 0.556) 0.556 3.914 ( 0.000 0.000 -1.988) 1.988 3.914 ( 0.000 0.000 1.988) 1.988 4.082 ( 0.000 0.000 -1.623) 1.623 4.082 ( 0.000 0.000 1.623) 1.623 4.295 ( 0.000 0.000 -2.234) 2.234 4.295 ( 0.000 0.000 2.234) 2.234 4.423 ( 0.000 0.000 -2.801) 2.801 4.423 ( 0.000 0.000 2.801) 2.801 4.467 ( 0.000 0.000 -3.273) 3.273 4.467 ( 0.000 0.000 3.273) 3.273 4.738 ( 0.000 0.000 -2.282) 2.282 4.738 ( 0.000 0.000 2.282) 2.282 4.833 ( 0.000 0.000 -1.843) 1.843 4.833 ( 0.000 0.000 1.843) 1.843 5.003 ( 0.000 0.000 -1.942) 1.942 5.003 ( 0.000 0.000 1.942) 1.942 5.016 ( 0.000 0.000 -2.109) 2.109 5.016 ( 0.000 0.000 2.109) 2.109 5.204 ( 0.000 0.000 -0.944) 0.944 5.204 ( 0.000 0.000 0.944) 0.944 6.805 ( 0.000 0.000 -1.031) 1.031 6.805 ( 0.000 0.000 1.031) 1.031 6.996 ( 0.000 0.000 -1.007) 1.007 6.996 ( 0.000 0.000 1.007) 1.007 7.177 ( 0.000 0.000 -0.425) 0.425 7.177 ( 0.000 0.000 0.425) 0.425 7.244 ( 0.000 0.000 -0.204) 0.204 7.244 ( 0.000 0.000 0.204) 0.204 9.288 ( 0.000 0.000 -0.345) 0.345 9.288 ( 0.000 0.000 0.345) 0.345 9.446 ( 0.000 0.000 -0.420) 0.420 9.446 ( 0.000 0.000 0.420) 0.420 9.659 ( 0.000 0.000 -0.254) 0.254 9.659 ( 0.000 0.000 0.254) 0.254 9.815 ( 0.000 0.000 -2.897) 2.897 9.815 ( 0.000 0.000 2.897) 2.897 9.833 ( 0.000 0.000 -1.388) 1.388 9.833 ( 0.000 0.000 1.388) 1.388 9.865 ( 0.000 0.000 -1.343) 1.343 9.865 ( 0.000 0.000 1.343) 1.343 10.559 ( 0.000 0.000 -7.650) 7.650 10.559 ( 0.000 0.000 7.650) 7.650 10.720 ( 0.000 0.000 -5.898) 5.898 10.720 ( 0.000 0.000 5.898) 5.898 11.072 ( 0.000 0.000 -3.840) 3.840 11.072 ( 0.000 0.000 3.840) 3.840 11.185 ( 0.000 0.000 -0.651) 0.651 11.185 ( 0.000 0.000 0.651) 0.651 11.339 ( 0.000 0.000 -0.037) 0.037 11.339 ( 0.000 0.000 0.037) 0.037 11.362 ( 0.000 0.000 -0.586) 0.586 11.362 ( 0.000 0.000 0.586) 0.586 11.525 ( 0.000 0.000 -1.482) 1.482 11.525 ( 0.000 0.000 1.482) 1.482 11.642 ( 0.000 0.000 -0.357) 0.357 11.642 ( 0.000 0.000 0.357) 0.357 12.359 ( 0.000 0.000 -5.675) 5.675 12.359 ( 0.000 0.000 5.675) 5.675 12.403 ( 0.000 0.000 -6.355) 6.355 12.403 ( 0.000 0.000 6.355) 6.355 12.949 ( 0.000 0.000 -2.394) 2.394 12.949 ( 0.000 0.000 2.394) 2.394 12.957 ( 0.000 0.000 -2.267) 2.267 12.957 ( 0.000 0.000 2.267) 2.267 13.172 ( 0.000 0.000 -1.618) 1.618 13.172 ( 0.000 0.000 1.618) 1.618 13.317 ( 0.000 0.000 -1.991) 1.991 13.317 ( 0.000 0.000 1.991) 1.991 ======================= Grid point 52 (20/27) ======================= q-point: ( 0.20 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.540 ( 5.220 -0.059 -9.485) 10.827 0.540 ( 5.220 -0.059 9.485) 10.827 0.793 ( 4.424 -2.438 -9.166) 10.465 0.793 ( 4.424 -2.438 9.166) 10.465 0.883 ( 4.798 -0.194 -2.532) 5.429 0.883 ( 4.798 -0.194 2.532) 5.429 1.005 ( 7.562 -4.850 -2.961) 9.459 1.005 ( 7.562 -4.850 2.961) 9.459 1.175 ( -2.837 -0.423 -3.032) 4.174 1.175 ( -2.837 -0.423 3.032) 4.174 1.262 ( 5.304 -0.245 -6.080) 8.071 1.262 ( 5.304 -0.245 6.080) 8.071 1.325 ( 1.359 1.112 -1.851) 2.551 1.325 ( 1.359 1.112 1.851) 2.551 1.441 ( 2.190 -1.504 -2.670) 3.767 1.441 ( 2.190 -1.504 2.670) 3.767 1.545 ( -0.065 0.904 -2.907) 3.045 1.545 ( -0.065 0.904 2.907) 3.045 1.657 ( 1.370 1.726 -3.796) 4.389 1.657 ( 1.370 1.726 3.796) 4.389 1.738 ( 4.661 -0.570 -4.184) 6.290 1.738 ( 4.661 -0.570 4.184) 6.290 1.848 ( -2.606 1.512 -5.627) 6.383 1.848 ( -2.606 1.512 5.627) 6.383 2.009 ( -4.102 0.120 -2.518) 4.815 2.009 ( -4.102 0.120 2.518) 4.815 2.076 ( 1.729 -0.260 -1.612) 2.378 2.076 ( 1.729 -0.260 1.612) 2.378 2.204 ( -8.139 0.419 -2.717) 8.590 2.204 ( -8.139 0.419 2.717) 8.590 2.311 ( -2.369 -0.532 -1.325) 2.767 2.311 ( -2.369 -0.532 1.325) 2.767 2.373 ( -1.567 0.927 -1.119) 2.137 2.373 ( -1.567 0.927 1.119) 2.137 2.441 ( 4.308 0.621 -3.157) 5.377 2.441 ( 4.308 0.621 3.157) 5.377 2.644 ( -2.328 0.624 -4.897) 5.458 2.644 ( -2.328 0.624 4.897) 5.458 2.844 ( 0.061 0.281 -3.594) 3.605 2.844 ( 0.061 0.281 3.594) 3.605 2.963 ( -4.067 -0.299 -4.363) 5.972 2.963 ( -4.067 -0.299 4.363) 5.972 3.114 ( -12.756 -0.086 -5.021) 13.709 3.114 ( -12.756 -0.086 5.021) 13.709 3.204 ( 7.200 -0.643 -0.881) 7.282 3.204 ( 7.200 -0.643 0.881) 7.282 3.530 ( 8.629 -0.329 -0.844) 8.676 3.530 ( 8.629 -0.329 0.844) 8.676 3.582 ( -2.251 0.948 -0.963) 2.625 3.582 ( -2.251 0.948 0.963) 2.625 3.818 ( -1.214 0.316 -0.903) 1.546 3.818 ( -1.214 0.316 0.903) 1.546 3.937 ( 3.007 -0.052 -2.380) 3.835 3.937 ( 3.007 -0.052 2.380) 3.835 4.067 ( -2.640 -0.479 -2.310) 3.541 4.067 ( -2.640 -0.479 2.310) 3.541 4.299 ( 1.756 1.078 -2.568) 3.293 4.299 ( 1.756 1.078 2.568) 3.293 4.441 ( -0.533 -0.588 -1.472) 1.672 4.441 ( -0.533 -0.588 1.472) 1.672 4.472 ( 2.654 -0.563 -2.012) 3.378 4.472 ( 2.654 -0.563 2.012) 3.378 4.714 ( -3.801 -0.562 -2.115) 4.386 4.714 ( -3.801 -0.562 2.115) 4.386 4.867 ( 3.052 -0.644 -2.239) 3.840 4.867 ( 3.052 -0.644 2.239) 3.840 5.003 ( -0.625 0.102 -1.655) 1.772 5.003 ( -0.625 0.102 1.655) 1.772 5.023 ( 1.106 -0.555 -1.584) 2.011 5.023 ( 1.106 -0.555 1.584) 2.011 5.185 ( -1.839 0.601 -0.920) 2.143 5.185 ( -1.839 0.601 0.920) 2.143 6.826 ( 1.623 -1.003 -1.212) 2.260 6.826 ( 1.623 -1.003 1.212) 2.260 6.984 ( -1.311 0.516 -1.001) 1.728 6.984 ( -1.311 0.516 1.001) 1.728 7.173 ( 1.289 1.152 -1.105) 2.051 7.173 ( 1.289 1.152 1.105) 2.051 7.237 ( -1.513 -0.381 -0.599) 1.672 7.237 ( -1.513 -0.381 0.599) 1.672 9.306 ( 1.975 -0.318 -0.097) 2.003 9.306 ( 1.975 -0.318 0.097) 2.003 9.434 ( -1.712 0.126 -0.369) 1.756 9.434 ( -1.712 0.126 0.369) 1.756 9.699 ( 4.776 0.345 -1.045) 4.901 9.699 ( 4.776 0.345 1.045) 4.901 9.818 ( -0.591 -0.802 -1.798) 2.056 9.818 ( -0.591 -0.802 1.798) 2.056 9.836 ( 0.222 -0.053 -0.733) 0.768 9.836 ( 0.222 -0.053 0.733) 0.768 9.864 ( -0.091 0.069 -0.857) 0.865 9.864 ( -0.091 0.069 0.857) 0.865 10.565 ( 0.505 -0.326 -7.505) 7.529 10.565 ( 0.505 -0.326 7.505) 7.529 10.688 ( -1.706 1.787 -6.820) 7.254 10.688 ( -1.706 1.787 6.820) 7.254 11.082 ( 0.345 -0.962 -3.611) 3.753 11.082 ( 0.345 -0.962 3.611) 3.753 11.182 ( -0.287 0.489 -0.257) 0.623 11.182 ( -0.287 0.489 0.257) 0.623 11.327 ( -0.897 -0.371 -0.566) 1.124 11.327 ( -0.897 -0.371 0.566) 1.124 11.382 ( 1.968 0.236 -0.635) 2.081 11.382 ( 1.968 0.236 0.635) 2.081 11.526 ( 0.587 0.427 -1.361) 1.543 11.526 ( 0.587 0.427 1.361) 1.543 11.624 ( -2.208 0.200 -0.457) 2.263 11.624 ( -2.208 0.200 0.457) 2.263 12.359 ( 0.233 0.171 -4.951) 4.959 12.359 ( 0.233 0.171 4.951) 4.959 12.401 ( -0.235 -0.005 -5.599) 5.604 12.401 ( -0.235 -0.005 5.599) 5.604 12.949 ( -0.046 0.019 -1.988) 1.988 12.949 ( -0.046 0.019 1.988) 1.988 12.957 ( -0.131 -0.084 -1.938) 1.945 12.957 ( -0.131 -0.084 1.938) 1.945 13.186 ( 1.643 -0.275 -1.569) 2.288 13.186 ( 1.643 -0.275 1.569) 2.288 13.304 ( -1.487 0.301 -1.876) 2.413 13.304 ( -1.487 0.301 1.876) 2.413 ======================= Grid point 54 (21/27) ======================= q-point: ( 0.40 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.648 ( 6.666 -1.766 -7.136) 9.923 0.648 ( 6.666 -1.766 7.136) 9.923 0.836 ( -3.277 0.273 -3.201) 4.590 0.836 ( -3.277 0.273 3.201) 4.590 0.903 ( 1.723 -0.114 -4.818) 5.118 0.903 ( 1.723 -0.114 4.818) 5.118 1.140 ( -1.256 -0.955 -1.582) 2.234 1.140 ( -1.256 -0.955 1.582) 2.234 1.181 ( 2.299 -1.480 -3.434) 4.389 1.181 ( 2.299 -1.480 3.434) 4.389 1.317 ( 1.688 0.471 -0.679) 1.879 1.317 ( 1.688 0.471 0.679) 1.879 1.406 ( 7.935 -1.440 -3.940) 8.975 1.406 ( 7.935 -1.440 3.940) 8.975 1.500 ( 0.292 0.670 -2.501) 2.606 1.500 ( 0.292 0.670 2.501) 2.606 1.565 ( 7.867 -1.776 -3.803) 8.917 1.565 ( 7.867 -1.776 3.803) 8.917 1.644 ( 1.652 0.696 -3.716) 4.126 1.644 ( 1.652 0.696 3.716) 4.126 1.736 ( -2.996 1.744 -4.931) 6.027 1.736 ( -2.996 1.744 4.931) 6.027 1.865 ( -6.632 -0.100 -3.722) 7.606 1.865 ( -6.632 -0.100 3.722) 7.606 1.912 ( 2.198 0.256 -2.425) 3.283 1.912 ( 2.198 0.256 2.425) 3.283 2.096 ( -2.582 0.927 -0.577) 2.803 2.096 ( -2.582 0.927 0.577) 2.803 2.121 ( 1.394 -0.741 -0.720) 1.735 2.121 ( 1.394 -0.741 0.720) 1.735 2.218 ( -7.714 0.836 -1.671) 7.937 2.218 ( -7.714 0.836 1.671) 7.937 2.372 ( 0.437 -0.084 -0.467) 0.645 2.372 ( 0.437 -0.084 0.467) 0.645 2.498 ( 5.151 0.057 -3.439) 6.194 2.498 ( 5.151 0.057 3.439) 6.194 2.581 ( -4.849 0.655 -1.267) 5.055 2.581 ( -4.849 0.655 1.267) 5.055 2.851 ( 1.857 0.353 -1.938) 2.707 2.851 ( 1.857 0.353 1.938) 2.707 2.912 ( -4.555 -0.686 -1.576) 4.868 2.912 ( -4.555 -0.686 1.576) 4.868 2.990 ( -4.069 0.110 -3.109) 5.122 2.990 ( -4.069 0.110 3.109) 5.122 3.330 ( 8.193 -1.164 -1.154) 8.355 3.330 ( 8.193 -1.164 1.154) 8.355 3.465 ( -6.938 1.504 -1.447) 7.245 3.465 ( -6.938 1.504 1.447) 7.245 3.672 ( 6.136 -0.526 -1.473) 6.332 3.672 ( 6.136 -0.526 1.473) 6.332 3.780 ( -2.901 0.458 -0.982) 3.097 3.780 ( -2.901 0.458 0.982) 3.097 3.984 ( 3.877 0.247 -2.927) 4.864 3.984 ( 3.877 0.247 2.927) 4.864 4.031 ( -3.724 -0.489 -2.922) 4.758 4.031 ( -3.724 -0.489 2.922) 4.758 4.304 ( 0.981 0.642 -1.112) 1.616 4.304 ( 0.981 0.642 1.112) 1.616 4.428 ( -1.067 -0.228 -1.214) 1.632 4.428 ( -1.067 -0.228 1.214) 1.632 4.554 ( 5.988 -0.683 -2.659) 6.587 4.554 ( 5.988 -0.683 2.659) 6.587 4.655 ( -5.557 -0.189 -2.062) 5.930 4.655 ( -5.557 -0.189 2.062) 5.930 4.916 ( 2.295 -0.426 -1.625) 2.844 4.916 ( 2.295 -0.426 1.625) 2.844 4.983 ( -1.371 0.318 -1.356) 1.955 4.983 ( -1.371 0.318 1.356) 1.955 5.059 ( 1.690 -0.835 -0.985) 2.127 5.059 ( 1.690 -0.835 0.985) 2.127 5.143 ( -1.936 0.780 -0.747) 2.217 5.143 ( -1.936 0.780 0.747) 2.217 6.875 ( 2.116 -1.353 -1.171) 2.771 6.875 ( 2.116 -1.353 1.171) 2.771 6.943 ( -2.136 1.150 -1.047) 2.642 6.943 ( -2.136 1.150 1.047) 2.642 7.180 ( 1.810 0.810 -1.117) 2.276 7.180 ( 1.810 0.810 1.117) 2.276 7.220 ( -1.714 -0.475 -0.843) 1.968 7.220 ( -1.714 -0.475 0.843) 1.968 9.346 ( 2.791 -0.438 -0.167) 2.831 9.346 ( 2.791 -0.438 0.167) 2.831 9.397 ( -2.771 0.356 -0.281) 2.808 9.397 ( -2.771 0.356 0.281) 2.808 9.744 ( 2.143 0.320 -0.744) 2.291 9.744 ( 2.143 0.320 0.744) 2.291 9.824 ( -0.016 -0.304 -0.628) 0.698 9.824 ( -0.016 -0.304 0.628) 0.698 9.840 ( 0.000 -0.173 -0.399) 0.434 9.840 ( 0.000 -0.173 0.399) 0.434 9.862 ( -0.065 0.044 -0.299) 0.309 9.862 ( -0.065 0.044 0.299) 0.309 10.583 ( 0.793 -0.574 -5.872) 5.953 10.583 ( 0.793 -0.574 5.872) 5.953 10.637 ( -1.359 1.247 -5.859) 6.142 10.637 ( -1.359 1.247 5.859) 6.142 11.113 ( 0.794 -1.524 -2.732) 3.227 11.113 ( 0.794 -1.524 2.732) 3.227 11.156 ( -0.941 1.334 -1.628) 2.305 11.156 ( -0.941 1.334 1.628) 2.305 11.333 ( 0.159 -0.556 -0.666) 0.882 11.333 ( 0.159 -0.556 0.666) 0.882 11.395 ( 0.678 0.326 -0.428) 0.866 11.395 ( 0.678 0.326 0.428) 0.866 11.532 ( 1.461 0.417 -0.930) 1.782 11.532 ( 1.461 0.417 0.930) 1.782 11.586 ( -2.448 0.056 -0.531) 2.505 11.586 ( -2.448 0.056 0.531) 2.505 12.359 ( 0.091 0.133 -2.016) 2.023 12.359 ( 0.091 0.133 2.016) 2.023 12.398 ( -0.108 -0.018 -2.324) 2.326 12.398 ( -0.108 -0.018 2.324) 2.326 12.948 ( -0.040 0.009 -0.791) 0.792 12.948 ( -0.040 0.009 0.791) 0.792 12.957 ( -0.071 -0.041 -0.797) 0.801 12.957 ( -0.071 -0.041 0.797) 0.801 13.220 ( 2.197 -0.387 -1.349) 2.607 13.220 ( 2.197 -0.387 1.349) 2.607 13.271 ( -2.112 0.402 -1.472) 2.606 13.271 ( -2.112 0.402 1.472) 2.606 ======================= Grid point 62 (22/27) ======================= q-point: ( 0.20 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.638 ( 8.176 0.000 -8.257) 11.620 0.638 ( 8.176 0.000 8.257) 11.620 0.816 ( 3.430 0.000 -2.328) 4.145 0.816 ( 3.430 0.000 2.328) 4.145 0.945 ( 1.442 0.000 -2.307) 2.721 0.945 ( 1.442 0.000 2.307) 2.721 1.075 ( -0.116 -0.000 -2.363) 2.366 1.075 ( -0.116 -0.000 2.363) 2.366 1.155 ( 6.616 0.000 -1.505) 6.785 1.155 ( 6.616 0.000 1.505) 6.785 1.340 ( 0.177 0.000 -2.722) 2.727 1.340 ( 0.177 0.000 2.722) 2.727 1.367 ( 7.424 0.000 -0.058) 7.424 1.367 ( 7.424 0.000 0.058) 7.424 1.494 ( 6.683 0.000 -4.344) 7.971 1.494 ( 6.683 0.000 4.344) 7.971 1.567 ( 4.673 0.000 -4.910) 6.778 1.567 ( 4.673 0.000 4.910) 6.778 1.664 ( -2.733 -0.000 -3.557) 4.485 1.664 ( -2.733 -0.000 3.557) 4.485 1.775 ( -0.649 -0.000 -1.453) 1.592 1.775 ( -0.649 -0.000 1.453) 1.592 1.844 ( -3.758 -0.000 -4.516) 5.875 1.844 ( -3.758 -0.000 4.516) 5.875 1.923 ( -2.023 -0.000 -3.184) 3.773 1.923 ( -2.023 -0.000 3.184) 3.773 2.102 ( -4.624 -0.000 -0.756) 4.686 2.102 ( -4.624 -0.000 0.756) 4.686 2.119 ( 1.514 0.000 -1.562) 2.175 2.119 ( 1.514 0.000 1.562) 2.175 2.231 ( -7.921 -0.000 -0.928) 7.975 2.231 ( -7.921 -0.000 0.928) 7.975 2.370 ( 0.449 0.000 -0.573) 0.728 2.370 ( 0.449 0.000 0.573) 0.728 2.504 ( 3.999 0.000 -3.840) 5.544 2.504 ( 3.999 0.000 3.840) 5.544 2.596 ( -5.541 -0.000 -0.495) 5.563 2.596 ( -5.541 -0.000 0.495) 5.563 2.846 ( -0.733 -0.000 -0.628) 0.965 2.846 ( -0.733 -0.000 0.628) 0.965 2.905 ( -1.706 -0.000 -1.353) 2.177 2.905 ( -1.706 -0.000 1.353) 2.177 2.994 ( -4.037 -0.000 -2.257) 4.624 2.994 ( -4.037 -0.000 2.257) 4.624 3.306 ( 7.681 0.000 -0.611) 7.705 3.306 ( 7.681 0.000 0.611) 7.705 3.493 ( -7.515 -0.000 -1.522) 7.668 3.493 ( -7.515 -0.000 1.522) 7.668 3.660 ( 6.530 0.000 -2.339) 6.936 3.660 ( 6.530 0.000 2.339) 6.936 3.788 ( -3.333 -0.000 -0.660) 3.398 3.788 ( -3.333 -0.000 0.660) 3.398 3.990 ( 4.298 0.000 -3.069) 5.282 3.990 ( 4.298 0.000 3.069) 5.282 4.021 ( -3.318 -0.000 -2.150) 3.953 4.021 ( -3.318 -0.000 2.150) 3.953 4.323 ( -0.489 -0.000 -0.917) 1.039 4.323 ( -0.489 -0.000 0.917) 1.039 4.425 ( 0.139 0.000 -1.124) 1.133 4.425 ( 0.139 0.000 1.124) 1.133 4.533 ( 6.389 0.000 -3.150) 7.123 4.533 ( 6.389 0.000 3.150) 7.123 4.644 ( -5.466 -0.000 -2.089) 5.852 4.644 ( -5.466 -0.000 2.089) 5.852 4.909 ( 3.279 0.000 -1.928) 3.804 4.909 ( 3.279 0.000 1.928) 3.804 4.993 ( -1.155 -0.000 -2.106) 2.402 4.993 ( -1.155 -0.000 2.106) 2.402 5.040 ( 2.093 0.000 -1.835) 2.784 5.040 ( 2.093 0.000 1.835) 2.784 5.159 ( -2.557 -0.000 -0.653) 2.639 5.159 ( -2.557 -0.000 0.653) 2.639 6.847 ( 2.514 0.000 -1.534) 2.945 6.847 ( 2.514 0.000 1.534) 2.945 6.967 ( -1.867 -0.000 -0.838) 2.046 6.967 ( -1.867 -0.000 0.838) 2.046 7.189 ( -1.786 -0.000 -0.182) 1.795 7.189 ( -1.786 -0.000 0.182) 1.795 7.217 ( 0.794 0.000 -1.026) 1.297 7.217 ( 0.794 0.000 1.026) 1.297 9.338 ( 2.931 0.000 -0.202) 2.938 9.338 ( 2.931 0.000 0.202) 2.938 9.405 ( -2.597 -0.000 -0.265) 2.611 9.405 ( -2.597 -0.000 0.265) 2.611 9.731 ( -0.992 -0.000 -0.402) 1.070 9.731 ( -0.992 -0.000 0.402) 1.070 9.832 ( 0.733 0.000 -1.265) 1.462 9.832 ( 0.733 0.000 1.265) 1.462 9.849 ( 3.724 0.000 -3.289) 4.969 9.849 ( 3.724 0.000 3.289) 4.969 9.864 ( 0.043 0.000 -0.078) 0.089 9.864 ( 0.043 0.000 0.078) 0.089 10.571 ( 0.753 0.000 -7.183) 7.222 10.571 ( 0.753 0.000 7.183) 7.222 10.670 ( -2.802 -0.000 -5.996) 6.618 10.670 ( -2.802 -0.000 5.996) 6.618 11.081 ( 0.725 0.000 -3.724) 3.794 11.081 ( 0.725 0.000 3.724) 3.794 11.179 ( -0.743 -0.000 -0.274) 0.792 11.179 ( -0.743 -0.000 0.274) 0.792 11.319 ( 0.233 0.000 -0.988) 1.015 11.319 ( 0.233 0.000 0.988) 1.015 11.406 ( 1.142 0.000 -0.972) 1.500 11.406 ( 1.142 0.000 0.972) 1.500 11.541 ( 0.748 0.000 -0.975) 1.229 11.541 ( 0.748 0.000 0.975) 1.229 11.587 ( -2.705 -0.000 -0.350) 2.727 11.587 ( -2.705 -0.000 0.350) 2.727 12.363 ( -0.096 -0.000 -1.396) 1.400 12.363 ( -0.096 -0.000 1.396) 1.400 12.399 ( 0.018 0.000 -1.325) 1.325 12.399 ( 0.018 0.000 1.325) 1.325 12.948 ( -0.100 -0.000 -0.007) 0.100 12.948 ( -0.100 -0.000 0.007) 0.100 12.956 ( 0.084 0.000 -0.336) 0.346 12.956 ( 0.084 0.000 0.336) 0.346 13.212 ( 2.343 0.000 -1.571) 2.821 13.212 ( 2.343 0.000 1.571) 2.821 13.279 ( -2.317 -0.000 -1.610) 2.821 13.279 ( -2.317 -0.000 1.610) 2.821 ======================= Grid point 64 (23/27) ======================= q-point: ( 0.40 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.729 ( 4.635 2.280 -5.550) 7.582 0.729 ( 4.635 2.280 5.550) 7.582 0.859 ( 3.212 1.029 -2.818) 4.395 0.859 ( 3.212 1.029 2.818) 4.395 0.935 ( 0.878 1.259 -2.839) 3.228 0.935 ( 0.878 1.259 2.839) 3.228 1.080 ( 0.002 -3.407 -3.314) 4.753 1.080 ( 0.002 -3.407 3.314) 4.753 1.236 ( 3.343 1.425 -1.581) 3.963 1.236 ( 3.343 1.425 1.581) 3.963 1.314 ( -2.405 0.257 -1.241) 2.718 1.314 ( -2.405 0.257 1.241) 2.718 1.415 ( -2.132 -0.447 -1.955) 2.927 1.415 ( -2.132 -0.447 1.955) 2.927 1.510 ( -2.797 0.904 -3.146) 4.306 1.510 ( -2.797 0.904 3.146) 4.306 1.612 ( -1.946 0.855 -3.567) 4.153 1.612 ( -1.946 0.855 3.567) 4.153 1.665 ( -7.904 -0.334 -2.534) 8.307 1.665 ( -7.904 -0.334 2.534) 8.307 1.717 ( 0.521 1.877 -1.894) 2.717 1.717 ( 0.521 1.877 1.894) 2.717 1.830 ( 11.685 -1.598 -6.140) 13.296 1.830 ( 11.685 -1.598 6.140) 13.296 1.905 ( -7.811 -0.407 -2.343) 8.165 1.905 ( -7.811 -0.407 2.343) 8.165 2.065 ( 1.476 -0.610 -0.979) 1.873 2.065 ( 1.476 -0.610 0.979) 1.873 2.147 ( -2.262 0.123 -0.780) 2.396 2.147 ( -2.262 0.123 0.780) 2.396 2.185 ( 5.984 -0.363 -1.133) 6.101 2.185 ( 5.984 -0.363 1.133) 6.101 2.377 ( 0.442 0.196 -1.249) 1.340 2.377 ( 0.442 0.196 1.249) 1.340 2.510 ( -5.532 0.472 -4.427) 7.101 2.510 ( -5.532 0.472 4.427) 7.101 2.561 ( 3.735 -0.423 -2.643) 4.595 2.561 ( 3.735 -0.423 2.643) 4.595 2.822 ( -2.383 -0.832 -2.444) 3.514 2.822 ( -2.383 -0.832 2.444) 3.514 2.944 ( 4.319 0.809 -2.756) 5.187 2.944 ( 4.319 0.809 2.756) 5.187 2.984 ( 4.353 -0.263 -4.457) 6.236 2.984 ( 4.353 -0.263 4.457) 6.236 3.365 ( -8.081 0.648 -1.029) 8.172 3.365 ( -8.081 0.648 1.029) 8.172 3.415 ( 5.000 -1.022 -0.861) 5.175 3.415 ( 5.000 -1.022 0.861) 5.175 3.685 ( -4.848 0.211 -0.303) 4.862 3.685 ( -4.848 0.211 0.303) 4.862 3.765 ( 1.787 -0.273 -1.885) 2.612 3.765 ( 1.787 -0.273 1.885) 2.612 3.978 ( -3.126 -0.129 -2.362) 3.920 3.978 ( -3.126 -0.129 2.362) 3.920 4.046 ( 4.158 0.319 -3.768) 5.620 4.046 ( 4.158 0.319 3.768) 5.620 4.295 ( -2.601 0.018 -2.620) 3.692 4.295 ( -2.601 0.018 2.620) 3.692 4.442 ( 2.173 0.459 -1.459) 2.658 4.442 ( 2.173 0.459 1.459) 2.658 4.555 ( -5.892 -0.411 -2.580) 6.445 4.555 ( -5.892 -0.411 2.580) 6.445 4.644 ( 6.458 -0.577 -2.369) 6.903 4.644 ( 6.458 -0.577 2.369) 6.903 4.931 ( -0.764 0.334 -0.249) 0.870 4.931 ( -0.764 0.334 0.249) 0.870 4.984 ( 1.206 0.251 -0.511) 1.333 4.984 ( 1.206 0.251 0.511) 1.333 5.072 ( 1.229 -0.166 -1.079) 1.644 5.072 ( 1.229 -0.166 1.079) 1.644 5.126 ( -1.223 -0.054 -0.392) 1.285 5.126 ( -1.223 -0.054 0.392) 1.285 6.888 ( 2.127 -0.566 -1.162) 2.489 6.888 ( 2.127 -0.566 1.162) 2.489 6.936 ( -1.175 0.689 -0.481) 1.444 6.936 ( -1.175 0.689 0.481) 1.444 7.150 ( -3.702 -0.603 -1.029) 3.890 7.150 ( -3.702 -0.603 1.029) 3.890 7.238 ( 2.103 0.400 -2.351) 3.179 7.238 ( 2.103 0.400 2.351) 3.179 9.360 ( -2.112 0.224 -0.141) 2.128 9.360 ( -2.112 0.224 0.141) 2.128 9.388 ( 2.547 -0.134 -0.272) 2.565 9.388 ( 2.547 -0.134 0.272) 2.565 9.709 ( -2.893 -0.820 -0.714) 3.090 9.709 ( -2.893 -0.820 0.714) 3.090 9.834 ( -0.196 -0.097 -0.707) 0.740 9.834 ( -0.196 -0.097 0.707) 0.740 9.863 ( 0.232 0.186 -0.177) 0.346 9.863 ( 0.232 0.186 0.177) 0.346 9.887 ( 2.846 1.572 -3.799) 5.000 9.887 ( 2.846 1.572 3.799) 5.000 10.584 ( 0.622 -0.348 -4.695) 4.749 10.584 ( 0.622 -0.348 4.695) 4.749 10.629 ( -1.849 0.500 -3.655) 4.126 10.629 ( -1.849 0.500 3.655) 4.126 11.103 ( 1.046 -1.062 -3.350) 3.667 11.103 ( 1.046 -1.062 3.350) 3.667 11.161 ( -0.885 0.758 -0.989) 1.528 11.161 ( -0.885 0.758 0.989) 1.528 11.328 ( 0.306 -0.429 -1.113) 1.231 11.328 ( 0.306 -0.429 1.113) 1.231 11.409 ( -0.008 0.630 -1.186) 1.343 11.409 ( -0.008 0.630 1.186) 1.343 11.521 ( -2.845 -0.161 -0.856) 2.975 11.521 ( -2.845 -0.161 0.856) 2.975 11.586 ( 2.026 0.050 -0.848) 2.196 11.586 ( 2.026 0.050 0.848) 2.196 12.358 ( -0.429 0.038 -3.011) 3.042 12.358 ( -0.429 0.038 3.011) 3.042 12.401 ( 0.309 0.084 -3.725) 3.739 12.401 ( 0.309 0.084 3.725) 3.739 12.947 ( -0.006 -0.020 -1.488) 1.488 12.947 ( -0.006 -0.020 1.488) 1.488 12.958 ( 0.244 0.035 -1.945) 1.961 12.958 ( 0.244 0.035 1.945) 1.961 13.230 ( -1.285 0.128 -0.502) 1.385 13.230 ( -1.285 0.128 0.502) 1.385 13.260 ( 1.116 -0.149 -0.795) 1.378 13.260 ( 1.116 -0.149 0.795) 1.378 ======================= Grid point 66 (24/27) ======================= q-point: (-0.40 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.640 ( -2.878 5.977 -8.400) 10.703 0.640 ( -2.878 5.977 8.400) 10.703 0.896 ( -1.439 2.114 -3.352) 4.216 0.896 ( -1.439 2.114 3.352) 4.216 0.938 ( 6.839 2.444 -1.713) 7.462 0.938 ( 6.839 2.444 1.713) 7.462 1.139 ( -1.322 -0.150 -1.479) 1.990 1.139 ( -1.322 -0.150 1.479) 1.990 1.214 ( 0.521 1.015 -2.476) 2.726 1.214 ( 0.521 1.015 2.476) 2.726 1.251 ( -8.227 1.404 -2.159) 8.621 1.251 ( -8.227 1.404 2.159) 8.621 1.302 ( -5.779 0.879 -1.511) 6.037 1.302 ( -5.779 0.879 1.511) 6.037 1.451 ( -2.995 -1.526 -3.679) 4.983 1.451 ( -2.995 -1.526 3.679) 4.983 1.569 ( 0.840 2.235 -3.595) 4.316 1.569 ( 0.840 2.235 3.595) 4.316 1.629 ( -0.595 0.557 -4.318) 4.395 1.629 ( -0.595 0.557 4.318) 4.395 1.709 ( -2.119 -2.113 -5.949) 6.659 1.709 ( -2.119 -2.113 5.949) 6.659 1.791 ( -5.166 -1.274 -5.839) 7.899 1.791 ( -5.166 -1.274 5.839) 7.899 1.996 ( 4.542 -0.720 -2.472) 5.221 1.996 ( 4.542 -0.720 2.472) 5.221 2.100 ( 0.281 1.104 -1.009) 1.522 2.100 ( 0.281 1.104 1.009) 1.522 2.173 ( 6.952 -1.688 -4.353) 8.374 2.173 ( 6.952 -1.688 4.353) 8.374 2.287 ( 5.124 -1.301 -1.242) 5.431 2.287 ( 5.124 -1.301 1.242) 5.431 2.370 ( -0.505 0.702 -2.364) 2.517 2.370 ( -0.505 0.702 2.364) 2.517 2.435 ( -3.880 0.517 -6.086) 7.236 2.435 ( -3.880 0.517 6.086) 7.236 2.615 ( 2.235 -0.883 -3.813) 4.507 2.615 ( 2.235 -0.883 3.813) 4.507 2.819 ( -0.648 -1.139 -3.280) 3.532 2.819 ( -0.648 -1.139 3.280) 3.532 2.970 ( 2.567 0.076 -7.203) 7.647 2.970 ( 2.567 0.076 7.203) 7.647 3.116 ( 10.431 -0.053 -4.552) 11.381 3.116 ( 10.431 -0.053 4.552) 11.381 3.238 ( -5.528 1.112 -0.736) 5.686 3.238 ( -5.528 1.112 0.736) 5.686 3.506 ( 3.084 -1.909 -1.563) 3.950 3.506 ( 3.084 -1.909 1.563) 3.950 3.569 ( -9.574 0.601 -1.377) 9.691 3.569 ( -9.574 0.601 1.377) 9.691 3.800 ( 1.280 -0.613 -2.004) 2.455 3.800 ( 1.280 -0.613 2.004) 2.455 3.941 ( -2.121 0.141 -2.285) 3.121 3.941 ( -2.121 0.141 2.285) 3.121 4.090 ( 3.218 0.685 -3.242) 4.620 4.090 ( 3.218 0.685 3.242) 4.620 4.266 ( -2.238 -0.625 -3.841) 4.489 4.266 ( -2.238 -0.625 3.841) 4.489 4.456 ( 0.528 0.334 -1.928) 2.026 4.456 ( 0.528 0.334 1.928) 2.026 4.490 ( -3.075 0.094 -2.376) 3.887 4.490 ( -3.075 0.094 2.376) 3.887 4.729 ( 4.729 0.131 -1.823) 5.069 4.729 ( 4.729 0.131 1.823) 5.069 4.892 ( -2.664 0.674 -1.955) 3.372 4.892 ( -2.664 0.674 1.955) 3.372 5.005 ( 1.823 0.315 -0.904) 2.059 5.005 ( 1.823 0.315 0.904) 2.059 5.053 ( -1.611 0.984 -0.779) 2.042 5.053 ( -1.611 0.984 0.779) 2.042 5.149 ( 1.424 -1.308 -1.480) 2.435 5.149 ( 1.424 -1.308 1.480) 2.435 6.876 ( -1.232 1.501 -0.930) 2.153 6.876 ( -1.232 1.501 0.930) 2.153 6.957 ( 2.285 -0.838 -1.405) 2.810 6.957 ( 2.285 -0.838 1.405) 2.810 7.120 ( -2.902 -1.541 -1.396) 3.570 7.120 ( -2.902 -1.541 1.396) 3.570 7.255 ( 1.363 0.556 -2.226) 2.668 7.255 ( 1.363 0.556 2.226) 2.668 9.322 ( -1.763 0.549 -0.174) 1.854 9.322 ( -1.763 0.549 0.174) 1.854 9.427 ( 2.021 -0.237 -0.418) 2.078 9.427 ( 2.021 -0.237 0.418) 2.078 9.680 ( -2.984 -0.559 -0.351) 3.057 9.680 ( -2.984 -0.559 0.351) 3.057 9.832 ( -0.255 -0.063 -0.251) 0.363 9.832 ( -0.255 -0.063 0.251) 0.363 9.864 ( 0.320 0.205 -0.501) 0.629 9.864 ( 0.320 0.205 0.501) 0.629 9.880 ( 1.120 2.096 -3.200) 3.986 9.880 ( 1.120 2.096 3.200) 3.986 10.582 ( -0.610 0.524 -6.421) 6.471 10.582 ( -0.610 0.524 6.421) 6.471 10.626 ( 0.415 -1.276 -7.444) 7.564 10.626 ( 0.415 -1.276 7.444) 7.564 11.129 ( -0.129 1.021 -1.396) 1.734 11.129 ( -0.129 1.021 1.396) 1.734 11.143 ( 0.402 -1.188 -1.978) 2.342 11.143 ( 0.402 -1.188 1.978) 2.342 11.337 ( 0.118 -0.352 -0.647) 0.746 11.337 ( 0.118 -0.352 0.647) 0.746 11.387 ( -0.959 1.035 -1.026) 1.744 11.387 ( -0.959 1.035 1.026) 1.744 11.500 ( -1.208 -0.831 -1.386) 2.018 11.500 ( -1.208 -0.831 1.386) 2.018 11.616 ( 1.838 -0.183 -0.698) 1.975 11.616 ( 1.838 -0.183 0.698) 1.975 12.353 ( -0.290 -0.125 -5.208) 5.217 12.353 ( -0.290 -0.125 5.208) 5.217 12.403 ( 0.236 0.130 -6.459) 6.464 12.403 ( 0.236 0.130 6.459) 6.464 12.948 ( 0.034 -0.027 -2.386) 2.386 12.948 ( 0.034 -0.027 2.386) 2.386 12.961 ( 0.239 0.097 -2.892) 2.903 12.961 ( 0.239 0.097 2.892) 2.903 13.200 ( -1.604 0.426 -1.220) 2.060 13.200 ( -1.604 0.426 1.220) 2.060 13.289 ( 1.401 -0.477 -1.708) 2.260 13.289 ( 1.401 -0.477 1.708) 2.260 ======================= Grid point 68 (25/27) ======================= q-point: (-0.20 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.532 ( -0.000 3.472 -12.241) 12.724 0.532 ( -0.000 3.472 12.241) 12.724 0.794 ( -0.000 4.670 -11.096) 12.038 0.794 ( -0.000 4.670 11.096) 12.038 0.938 ( -0.000 6.021 -2.731) 6.611 0.938 ( -0.000 6.021 2.731) 6.611 1.022 ( -0.000 3.450 -1.310) 3.691 1.022 ( -0.000 3.450 1.310) 3.691 1.196 ( -0.000 0.058 -6.871) 6.871 1.196 ( -0.000 0.058 6.871) 6.871 1.234 ( -0.000 0.338 -3.538) 3.554 1.234 ( -0.000 0.338 3.538) 3.554 1.281 ( 0.000 -2.334 -1.534) 2.794 1.281 ( 0.000 -2.334 1.534) 2.794 1.452 ( -0.000 0.045 -3.876) 3.876 1.452 ( -0.000 0.045 3.876) 3.876 1.544 ( -0.000 1.363 -2.947) 3.247 1.544 ( -0.000 1.363 2.947) 3.247 1.624 ( 0.000 -0.614 -6.966) 6.993 1.624 ( 0.000 -0.614 6.966) 6.993 1.693 ( 0.000 -1.017 -2.835) 3.012 1.693 ( 0.000 -1.017 2.835) 3.012 1.826 ( 0.000 -3.307 -6.787) 7.549 1.826 ( 0.000 -3.307 6.787) 7.549 2.026 ( 0.000 -0.069 -1.584) 1.586 2.026 ( 0.000 -0.069 1.584) 1.586 2.081 ( -0.000 0.836 -1.235) 1.491 2.081 ( -0.000 0.836 1.235) 1.491 2.277 ( 0.000 -1.722 -6.219) 6.453 2.277 ( 0.000 -1.722 6.219) 6.453 2.316 ( -0.000 0.953 -3.738) 3.858 2.316 ( -0.000 0.953 3.738) 3.858 2.367 ( 0.000 -1.217 -0.541) 1.332 2.367 ( 0.000 -1.217 0.541) 1.332 2.398 ( -0.000 0.183 -4.919) 4.923 2.398 ( -0.000 0.183 4.919) 4.923 2.646 ( 0.000 -0.902 -5.523) 5.596 2.646 ( 0.000 -0.902 5.523) 5.596 2.833 ( 0.000 -0.876 -3.435) 3.545 2.833 ( 0.000 -0.876 3.435) 3.545 3.003 ( 0.000 -0.176 -7.440) 7.442 3.003 ( 0.000 -0.176 7.440) 7.442 3.132 ( -0.000 0.094 -2.787) 2.789 3.132 ( -0.000 0.094 2.787) 2.789 3.280 ( -0.000 0.404 -4.004) 4.025 3.280 ( -0.000 0.404 4.004) 4.025 3.424 ( -0.000 1.545 -2.091) 2.600 3.424 ( -0.000 1.545 2.091) 2.600 3.579 ( 0.000 -2.318 -1.382) 2.699 3.579 ( 0.000 -2.318 1.382) 2.699 3.818 ( 0.000 -0.514 -1.584) 1.666 3.818 ( 0.000 -0.514 1.584) 1.666 3.920 ( -0.000 0.371 -2.198) 2.229 3.920 ( -0.000 0.371 2.198) 2.229 4.100 ( -0.000 0.903 -2.429) 2.591 4.100 ( -0.000 0.903 2.429) 2.591 4.264 ( 0.000 -1.188 -4.574) 4.726 4.264 ( 0.000 -1.188 4.574) 4.726 4.445 ( -0.000 0.509 -3.278) 3.318 4.445 ( -0.000 0.509 3.278) 3.318 4.472 ( -0.000 0.452 -3.024) 3.058 4.472 ( -0.000 0.452 3.024) 3.058 4.756 ( -0.000 0.767 -1.867) 2.018 4.756 ( -0.000 0.767 1.867) 2.018 4.857 ( -0.000 0.805 -2.618) 2.739 4.857 ( -0.000 0.805 2.618) 2.739 5.014 ( -0.000 0.588 -1.789) 1.883 5.014 ( -0.000 0.588 1.789) 1.883 5.023 ( -0.000 0.540 -2.244) 2.308 5.023 ( -0.000 0.540 2.244) 2.308 5.183 ( 0.000 -1.217 -1.356) 1.823 5.183 ( 0.000 -1.217 1.356) 1.823 6.838 ( -0.000 1.686 -0.986) 1.953 6.838 ( -0.000 1.686 0.986) 1.953 6.985 ( 0.000 -0.554 -1.251) 1.368 6.985 ( 0.000 -0.554 1.251) 1.368 7.133 ( 0.000 -2.114 -1.247) 2.455 7.133 ( 0.000 -2.114 1.247) 2.455 7.255 ( -0.000 0.543 -1.354) 1.459 7.255 ( -0.000 0.543 1.354) 1.459 9.299 ( -0.000 0.595 -0.292) 0.663 9.299 ( -0.000 0.595 0.292) 0.663 9.444 ( 0.000 -0.143 -0.447) 0.469 9.444 ( 0.000 -0.143 0.447) 0.469 9.659 ( 0.000 -0.020 -0.179) 0.180 9.659 ( 0.000 -0.020 0.179) 0.180 9.831 ( 0.000 -0.113 -0.667) 0.676 9.831 ( 0.000 -0.113 0.667) 0.676 9.852 ( -0.000 1.972 -3.354) 3.891 9.852 ( -0.000 1.972 3.354) 3.891 9.865 ( -0.000 0.070 -0.901) 0.903 9.865 ( -0.000 0.070 0.901) 0.903 10.568 ( -0.000 0.508 -7.462) 7.479 10.568 ( -0.000 0.508 7.462) 7.479 10.662 ( 0.000 -2.233 -8.036) 8.341 10.662 ( 0.000 -2.233 8.036) 8.341 11.101 ( -0.000 1.523 -3.020) 3.382 11.101 ( -0.000 1.523 3.020) 3.382 11.171 ( 0.000 -1.142 -1.322) 1.747 11.171 ( 0.000 -1.142 1.322) 1.747 11.351 ( 0.000 -0.639 -0.880) 1.087 11.351 ( 0.000 -0.639 0.880) 1.087 11.354 ( -0.000 1.164 -1.009) 1.541 11.354 ( -0.000 1.164 1.009) 1.541 11.510 ( 0.000 -0.961 -1.399) 1.697 11.510 ( 0.000 -0.961 1.399) 1.697 11.635 ( 0.000 -0.341 -0.498) 0.603 11.635 ( 0.000 -0.341 0.498) 0.603 12.354 ( 0.000 -0.213 -5.799) 5.803 12.354 ( 0.000 -0.213 5.799) 5.803 12.403 ( -0.000 0.048 -7.061) 7.061 12.403 ( -0.000 0.048 7.061) 7.061 12.948 ( 0.000 -0.031 -2.561) 2.561 12.948 ( 0.000 -0.031 2.561) 2.561 12.960 ( -0.000 0.139 -2.896) 2.900 12.960 ( -0.000 0.139 2.896) 2.900 13.180 ( -0.000 0.445 -1.421) 1.489 13.180 ( -0.000 0.445 1.421) 1.489 13.308 ( 0.000 -0.501 -1.875) 1.941 13.308 ( 0.000 -0.501 1.875) 1.941 ======================= Grid point 74 (26/27) ======================= q-point: ( 0.40 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.821 ( 1.371 0.000 -6.148) 6.299 0.821 ( 1.371 0.000 6.148) 6.299 0.909 ( 2.892 0.000 -2.963) 4.141 0.909 ( 2.892 0.000 2.963) 4.141 0.955 ( 3.024 0.000 -3.392) 4.545 0.955 ( 3.024 0.000 3.392) 4.545 1.079 ( 4.085 0.000 -3.057) 5.103 1.079 ( 4.085 0.000 3.057) 5.103 1.252 ( -5.653 -0.000 -1.395) 5.823 1.252 ( -5.653 -0.000 1.395) 5.823 1.282 ( -0.841 -0.000 -0.471) 0.964 1.282 ( -0.841 -0.000 0.471) 0.964 1.350 ( -7.181 -0.000 -0.653) 7.210 1.350 ( -7.181 -0.000 0.653) 7.210 1.433 ( -6.060 -0.000 -4.207) 7.377 1.433 ( -6.060 -0.000 4.207) 7.377 1.593 ( 1.044 0.000 -1.762) 2.048 1.593 ( 1.044 0.000 1.762) 2.048 1.629 ( 0.951 0.000 -0.963) 1.354 1.629 ( 0.951 0.000 0.963) 1.354 1.712 ( -2.616 -0.000 -1.654) 3.095 1.712 ( -2.616 -0.000 1.654) 3.095 1.752 ( -8.592 -0.000 -4.104) 9.522 1.752 ( -8.592 -0.000 4.104) 9.522 1.976 ( 4.318 0.000 -3.277) 5.421 1.976 ( 4.318 0.000 3.277) 5.421 2.103 ( 5.691 0.000 -5.152) 7.677 2.103 ( 5.691 0.000 5.152) 7.677 2.145 ( 0.922 0.000 -0.854) 1.257 2.145 ( 0.922 0.000 0.854) 1.257 2.275 ( 7.650 0.000 -0.057) 7.651 2.275 ( 7.650 0.000 0.057) 7.651 2.386 ( 0.176 0.000 -1.352) 1.363 2.386 ( 0.176 0.000 1.352) 1.363 2.447 ( -4.339 -0.000 -5.183) 6.759 2.447 ( -4.339 -0.000 5.183) 6.759 2.598 ( 2.248 0.000 -1.482) 2.692 2.598 ( 2.248 0.000 1.482) 2.692 2.791 ( -1.000 -0.000 -3.367) 3.512 2.791 ( -1.000 -0.000 3.367) 3.512 2.971 ( 1.372 0.000 -8.360) 8.472 2.971 ( 1.372 0.000 8.360) 8.472 3.113 ( 9.279 0.000 -4.027) 10.115 3.113 ( 9.279 0.000 4.027) 10.115 3.260 ( -4.906 -0.000 -0.381) 4.920 3.260 ( -4.906 -0.000 0.381) 4.920 3.465 ( 3.173 0.000 -0.804) 3.273 3.465 ( 3.173 0.000 0.804) 3.273 3.583 ( -9.554 -0.000 -0.907) 9.597 3.583 ( -9.554 -0.000 0.907) 9.597 3.788 ( 1.241 0.000 -2.465) 2.759 3.788 ( 1.241 0.000 2.465) 2.759 3.943 ( -1.703 -0.000 -1.996) 2.624 3.943 ( -1.703 -0.000 1.996) 2.624 4.103 ( 3.514 0.000 -3.583) 5.019 4.103 ( 3.514 0.000 3.583) 5.019 4.257 ( -2.502 -0.000 -3.751) 4.509 4.257 ( -2.502 -0.000 3.751) 4.509 4.455 ( -3.026 -0.000 -1.567) 3.408 4.455 ( -3.026 -0.000 1.567) 3.408 4.493 ( -0.041 -0.000 -0.404) 0.406 4.493 ( -0.041 -0.000 0.404) 0.406 4.728 ( 5.812 0.000 -2.098) 6.179 4.728 ( 5.812 0.000 2.098) 6.179 4.906 ( -2.883 -0.000 -1.459) 3.231 4.906 ( -2.883 -0.000 1.459) 3.231 5.014 ( 2.210 0.000 -0.094) 2.212 5.014 ( 2.210 0.000 0.094) 2.212 5.075 ( -1.188 -0.000 -0.199) 1.204 5.075 ( -1.188 -0.000 0.199) 1.204 5.120 ( 0.805 0.000 -1.377) 1.595 5.120 ( 0.805 0.000 1.377) 1.595 6.901 ( -0.189 -0.000 -0.277) 0.335 6.901 ( -0.189 -0.000 0.277) 0.335 6.944 ( 1.944 0.000 -1.153) 2.260 6.944 ( 1.944 0.000 1.153) 2.260 7.091 ( -3.695 -0.000 -1.422) 3.959 7.091 ( -3.695 -0.000 1.422) 3.959 7.265 ( 1.256 0.000 -3.249) 3.483 7.265 ( 1.256 0.000 3.249) 3.483 9.333 ( -1.641 -0.000 -0.196) 1.652 9.333 ( -1.641 -0.000 0.196) 1.652 9.422 ( 2.128 0.000 -0.449) 2.175 9.422 ( 2.128 0.000 0.449) 2.175 9.670 ( -1.821 -0.000 -0.185) 1.830 9.670 ( -1.821 -0.000 0.185) 1.830 9.830 ( -0.190 -0.000 -0.626) 0.654 9.830 ( -0.190 -0.000 0.626) 0.654 9.867 ( 0.199 0.000 -0.407) 0.454 9.867 ( 0.199 0.000 0.407) 0.454 9.925 ( 0.795 0.000 -4.523) 4.592 9.925 ( 0.795 0.000 4.523) 4.592 10.588 ( 0.235 0.000 -0.216) 0.319 10.588 ( 0.235 0.000 0.216) 0.319 10.611 ( -1.040 -0.000 -1.704) 1.996 10.611 ( -1.040 -0.000 1.704) 1.996 11.107 ( 0.882 0.000 -3.554) 3.661 11.107 ( 0.882 0.000 3.554) 3.661 11.158 ( -0.555 -0.000 -0.773) 0.952 11.158 ( -0.555 -0.000 0.773) 0.952 11.326 ( -0.159 -0.000 -1.205) 1.216 11.326 ( -0.159 -0.000 1.205) 1.216 11.413 ( -0.238 -0.000 -1.750) 1.767 11.413 ( -0.238 -0.000 1.750) 1.767 11.484 ( -1.808 -0.000 -1.365) 2.266 11.484 ( -1.808 -0.000 1.365) 2.266 11.613 ( 1.620 0.000 -0.878) 1.843 11.613 ( 1.620 0.000 0.878) 1.843 12.351 ( -0.390 -0.000 -5.387) 5.402 12.351 ( -0.390 -0.000 5.387) 5.402 12.406 ( 0.272 0.000 -6.731) 6.737 12.406 ( 0.272 0.000 6.731) 6.737 12.947 ( 0.051 0.000 -2.517) 2.517 12.947 ( 0.051 0.000 2.517) 2.517 12.962 ( 0.256 0.000 -3.270) 3.281 12.962 ( 0.256 0.000 3.270) 3.281 13.208 ( -1.557 -0.000 -0.881) 1.789 13.208 ( -1.557 -0.000 0.881) 1.789 13.280 ( 1.338 0.000 -1.606) 2.090 13.280 ( 1.338 0.000 1.606) 2.090 ======================= Grid point 76 (27/27) ======================= q-point: (-0.40 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.746 ( -0.000 7.058 -6.015) 9.273 0.746 ( -0.000 7.058 6.015) 9.273 0.926 ( -0.000 1.710 -3.569) 3.957 0.926 ( -0.000 1.710 3.569) 3.957 1.034 ( 0.000 -2.847 -2.486) 3.780 1.034 ( 0.000 -2.847 2.486) 3.780 1.090 ( -0.000 1.646 -3.161) 3.564 1.090 ( -0.000 1.646 3.161) 3.564 1.214 ( 0.000 -1.761 -4.064) 4.429 1.214 ( 0.000 -1.761 4.064) 4.429 1.232 ( -0.000 3.574 -2.570) 4.402 1.232 ( -0.000 3.574 2.571) 4.402 1.280 ( -0.000 1.186 -0.736) 1.396 1.280 ( -0.000 1.186 0.736) 1.396 1.404 ( 0.000 -1.079 -4.139) 4.277 1.404 ( 0.000 -1.079 4.139) 4.277 1.617 ( -0.000 0.295 -5.171) 5.179 1.617 ( -0.000 0.295 5.171) 5.179 1.627 ( -0.000 1.246 -4.536) 4.704 1.627 ( -0.000 1.246 4.536) 4.704 1.671 ( -0.000 0.211 -2.148) 2.158 1.671 ( -0.000 0.211 2.148) 2.158 1.719 ( 0.000 -2.348 -8.476) 8.795 1.719 ( 0.000 -2.348 8.476) 8.795 2.002 ( 0.000 -0.972 -1.933) 2.164 2.002 ( 0.000 -0.972 1.933) 2.164 2.126 ( -0.000 1.173 -0.845) 1.446 2.126 ( -0.000 1.173 0.845) 1.446 2.186 ( 0.000 -2.205 -5.605) 6.024 2.186 ( 0.000 -2.205 5.605) 6.024 2.357 ( -0.000 1.691 -6.936) 7.139 2.357 ( -0.000 1.691 6.936) 7.139 2.363 ( -0.000 0.324 -0.761) 0.827 2.363 ( -0.000 0.324 0.761) 0.827 2.407 ( 0.000 -0.465 -5.563) 5.583 2.407 ( 0.000 -0.465 5.563) 5.583 2.618 ( 0.000 -0.482 -2.656) 2.700 2.618 ( 0.000 -0.482 2.656) 2.700 2.794 ( 0.000 -1.060 -3.517) 3.673 2.794 ( 0.000 -1.060 3.517) 3.673 2.990 ( 0.000 -0.333 -9.348) 9.354 2.990 ( 0.000 -0.333 9.348) 9.354 3.134 ( -0.000 0.048 -3.701) 3.701 3.134 ( -0.000 0.048 3.701) 3.701 3.294 ( -0.000 0.263 -0.985) 1.020 3.294 ( -0.000 0.263 0.985) 1.020 3.470 ( -0.000 0.878 -2.348) 2.507 3.470 ( -0.000 0.878 2.348) 2.507 3.503 ( 0.000 -1.506 -1.456) 2.094 3.503 ( 0.000 -1.506 1.456) 2.094 3.799 ( 0.000 -0.389 -2.397) 2.428 3.799 ( 0.000 -0.389 2.397) 2.428 3.930 ( -0.000 0.152 -1.944) 1.950 3.930 ( -0.000 0.152 1.944) 1.950 4.128 ( -0.000 0.519 -2.798) 2.846 4.128 ( -0.000 0.519 2.798) 2.846 4.239 ( 0.000 -0.287 -4.858) 4.867 4.239 ( 0.000 -0.287 4.858) 4.867 4.433 ( 0.000 -0.806 -3.103) 3.206 4.433 ( 0.000 -0.806 3.103) 3.206 4.495 ( -0.000 0.581 -2.184) 2.260 4.495 ( -0.000 0.581 2.184) 2.260 4.774 ( -0.000 0.265 -1.642) 1.663 4.774 ( -0.000 0.265 1.642) 1.663 4.875 ( -0.000 0.300 -2.046) 2.068 4.875 ( -0.000 0.300 2.046) 2.068 5.032 ( -0.000 0.344 -1.625) 1.661 5.032 ( -0.000 0.344 1.625) 1.661 5.051 ( -0.000 0.830 -2.243) 2.391 5.051 ( -0.000 0.830 2.243) 2.391 5.138 ( 0.000 -1.079 -1.733) 2.041 5.138 ( 0.000 -1.079 1.733) 2.041 6.889 ( -0.000 0.915 -0.809) 1.222 6.889 ( -0.000 0.915 0.809) 1.222 6.968 ( 0.000 -0.303 -1.578) 1.607 6.968 ( 0.000 -0.303 1.578) 1.607 7.070 ( 0.000 -1.171 -1.593) 1.978 7.070 ( 0.000 -1.171 1.593) 1.978 7.272 ( -0.000 0.309 -3.183) 3.198 7.272 ( -0.000 0.309 3.183) 3.198 9.318 ( -0.000 0.373 -0.212) 0.429 9.318 ( -0.000 0.373 0.212) 0.429 9.439 ( 0.000 -0.122 -0.490) 0.505 9.439 ( 0.000 -0.122 0.490) 0.505 9.657 ( 0.000 -0.045 -0.058) 0.073 9.657 ( 0.000 -0.045 0.058) 0.073 9.829 ( 0.000 -0.024 -0.443) 0.443 9.829 ( 0.000 -0.024 0.443) 0.443 9.868 ( -0.000 0.080 -0.577) 0.583 9.868 ( -0.000 0.080 0.577) 0.583 9.918 ( -0.000 1.334 -4.266) 4.470 9.918 ( -0.000 1.334 4.266) 4.470 10.585 ( -0.000 0.360 -7.054) 7.064 10.585 ( -0.000 0.360 7.054) 7.064 10.611 ( 0.000 -0.731 -8.546) 8.577 10.611 ( 0.000 -0.731 8.546) 8.577 11.123 ( 0.000 -1.081 -3.335) 3.506 11.123 ( 0.000 -1.081 3.335) 3.506 11.147 ( -0.000 0.809 -1.226) 1.469 11.147 ( -0.000 0.809 1.226) 1.469 11.328 ( 0.000 -0.489 -1.197) 1.293 11.328 ( 0.000 -0.489 1.197) 1.293 11.402 ( -0.000 1.057 -1.873) 2.151 11.402 ( -0.000 1.057 1.873) 2.151 11.478 ( 0.000 -0.632 -1.564) 1.687 11.478 ( 0.000 -0.632 1.564) 1.687 11.626 ( 0.000 -0.118 -0.778) 0.787 11.626 ( 0.000 -0.118 0.778) 0.787 12.349 ( 0.000 -0.059 -5.953) 5.953 12.349 ( 0.000 -0.059 5.953) 5.953 12.407 ( -0.000 0.129 -7.527) 7.528 12.407 ( -0.000 0.129 7.527) 7.528 12.948 ( 0.000 -0.009 -2.819) 2.819 12.948 ( 0.000 -0.009 2.819) 2.819 12.964 ( -0.000 0.053 -3.624) 3.624 12.964 ( -0.000 0.053 3.624) 3.624 13.194 ( -0.000 0.268 -0.914) 0.952 13.194 ( -0.000 0.268 0.914) 0.952 13.292 ( 0.000 -0.303 -1.704) 1.731 13.292 ( 0.000 -0.303 1.704) 1.731 =================== 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 3/12000 10.0 17.967 6.274 11.227 0.000 0.000 0.000 3/12000 20.0 6.734 2.062 3.576 0.000 0.000 0.000 3/12000 30.0 4.495 1.183 2.192 0.000 0.000 0.000 3/12000 40.0 3.568 0.834 1.645 0.000 0.000 0.000 3/12000 50.0 3.019 0.649 1.341 0.000 0.000 0.000 3/12000 60.0 2.632 0.534 1.141 0.000 0.000 0.000 3/12000 70.0 2.337 0.455 0.998 0.000 0.000 0.000 3/12000 80.0 2.102 0.398 0.891 0.000 0.000 0.000 3/12000 90.0 1.909 0.354 0.807 0.000 0.000 0.000 3/12000 100.0 1.749 0.320 0.739 0.000 0.000 0.000 3/12000 110.0 1.612 0.292 0.684 0.000 0.000 0.000 3/12000 120.0 1.495 0.268 0.638 0.000 0.000 0.000 3/12000 130.0 1.394 0.249 0.598 0.000 0.000 0.000 3/12000 140.0 1.306 0.232 0.563 0.000 0.000 0.000 3/12000 150.0 1.227 0.217 0.533 0.000 0.000 0.000 3/12000 160.0 1.158 0.205 0.506 0.000 0.000 0.000 3/12000 170.0 1.096 0.193 0.482 0.000 0.000 0.000 3/12000 180.0 1.040 0.183 0.460 0.000 0.000 0.000 3/12000 190.0 0.989 0.174 0.440 0.000 0.000 0.000 3/12000 200.0 0.944 0.166 0.422 0.000 0.000 0.000 3/12000 210.0 0.902 0.158 0.405 0.000 0.000 0.000 3/12000 220.0 0.863 0.151 0.389 0.000 0.000 0.000 3/12000 230.0 0.828 0.145 0.375 0.000 0.000 0.000 3/12000 240.0 0.796 0.139 0.361 0.000 0.000 0.000 3/12000 250.0 0.766 0.134 0.349 0.000 0.000 0.000 3/12000 260.0 0.738 0.129 0.337 0.000 0.000 0.000 3/12000 270.0 0.712 0.124 0.326 0.000 0.000 0.000 3/12000 280.0 0.688 0.120 0.316 0.000 0.000 0.000 3/12000 290.0 0.665 0.116 0.306 0.000 0.000 0.000 3/12000 300.0 0.644 0.112 0.297 0.000 0.000 0.000 3/12000 310.0 0.624 0.109 0.289 0.000 0.000 0.000 3/12000 320.0 0.605 0.105 0.280 0.000 0.000 0.000 3/12000 330.0 0.588 0.102 0.273 0.000 0.000 0.000 3/12000 340.0 0.571 0.099 0.265 0.000 0.000 0.000 3/12000 350.0 0.555 0.097 0.259 0.000 0.000 0.000 3/12000 360.0 0.540 0.094 0.252 0.000 0.000 0.000 3/12000 370.0 0.526 0.092 0.246 0.000 0.000 0.000 3/12000 380.0 0.513 0.089 0.240 0.000 0.000 0.000 3/12000 390.0 0.500 0.087 0.234 0.000 0.000 0.000 3/12000 400.0 0.488 0.085 0.229 0.000 0.000 0.000 3/12000 410.0 0.476 0.083 0.223 0.000 0.000 0.000 3/12000 420.0 0.465 0.081 0.218 0.000 0.000 0.000 3/12000 430.0 0.455 0.079 0.214 0.000 0.000 0.000 3/12000 440.0 0.445 0.077 0.209 0.000 0.000 0.000 3/12000 450.0 0.435 0.076 0.205 0.000 0.000 0.000 3/12000 460.0 0.426 0.074 0.200 0.000 0.000 0.000 3/12000 470.0 0.417 0.072 0.196 0.000 0.000 0.000 3/12000 480.0 0.409 0.071 0.193 0.000 0.000 0.000 3/12000 490.0 0.400 0.070 0.189 0.000 0.000 0.000 3/12000 500.0 0.393 0.068 0.185 0.000 0.000 0.000 3/12000 510.0 0.385 0.067 0.182 0.000 0.000 0.000 3/12000 520.0 0.378 0.066 0.178 0.000 0.000 0.000 3/12000 530.0 0.371 0.064 0.175 0.000 0.000 0.000 3/12000 540.0 0.364 0.063 0.172 0.000 0.000 0.000 3/12000 550.0 0.358 0.062 0.169 0.000 0.000 0.000 3/12000 560.0 0.351 0.061 0.166 0.000 0.000 0.000 3/12000 570.0 0.345 0.060 0.163 0.000 0.000 0.000 3/12000 580.0 0.340 0.059 0.161 0.000 0.000 0.000 3/12000 590.0 0.334 0.058 0.158 0.000 0.000 0.000 3/12000 600.0 0.328 0.057 0.156 0.000 0.000 0.000 3/12000 610.0 0.323 0.056 0.153 0.000 0.000 0.000 3/12000 620.0 0.318 0.055 0.151 0.000 0.000 0.000 3/12000 630.0 0.313 0.054 0.148 0.000 0.000 0.000 3/12000 640.0 0.308 0.053 0.146 0.000 0.000 0.000 3/12000 650.0 0.304 0.053 0.144 0.000 0.000 0.000 3/12000 660.0 0.299 0.052 0.142 0.000 0.000 0.000 3/12000 670.0 0.295 0.051 0.140 0.000 0.000 0.000 3/12000 680.0 0.290 0.050 0.138 0.000 0.000 0.000 3/12000 690.0 0.286 0.050 0.136 0.000 0.000 0.000 3/12000 700.0 0.282 0.049 0.134 0.000 0.000 0.000 3/12000 710.0 0.278 0.048 0.132 0.000 0.000 0.000 3/12000 720.0 0.274 0.048 0.130 0.000 0.000 0.000 3/12000 730.0 0.271 0.047 0.129 0.000 0.000 0.000 3/12000 740.0 0.267 0.046 0.127 0.000 0.000 0.000 3/12000 750.0 0.264 0.046 0.125 0.000 0.000 0.000 3/12000 760.0 0.260 0.045 0.124 0.000 0.000 0.000 3/12000 770.0 0.257 0.045 0.122 0.000 0.000 0.000 3/12000 780.0 0.254 0.044 0.121 0.000 0.000 0.000 3/12000 790.0 0.250 0.043 0.119 0.000 0.000 0.000 3/12000 800.0 0.247 0.043 0.118 0.000 0.000 0.000 3/12000 810.0 0.244 0.042 0.116 0.000 0.000 0.000 3/12000 820.0 0.241 0.042 0.115 0.000 0.000 0.000 3/12000 830.0 0.239 0.041 0.113 0.000 0.000 0.000 3/12000 840.0 0.236 0.041 0.112 0.000 0.000 0.000 3/12000 850.0 0.233 0.040 0.111 0.000 0.000 0.000 3/12000 860.0 0.230 0.040 0.110 0.000 0.000 0.000 3/12000 870.0 0.228 0.039 0.108 0.000 0.000 0.000 3/12000 880.0 0.225 0.039 0.107 0.000 0.000 0.000 3/12000 890.0 0.223 0.039 0.106 0.000 0.000 0.000 3/12000 900.0 0.220 0.038 0.105 0.000 0.000 0.000 3/12000 910.0 0.218 0.038 0.104 0.000 0.000 0.000 3/12000 920.0 0.215 0.037 0.103 0.000 0.000 0.000 3/12000 930.0 0.213 0.037 0.101 0.000 0.000 0.000 3/12000 940.0 0.211 0.037 0.100 0.000 0.000 0.000 3/12000 950.0 0.209 0.036 0.099 0.000 0.000 0.000 3/12000 960.0 0.207 0.036 0.098 0.000 0.000 0.000 3/12000 970.0 0.204 0.035 0.097 0.000 0.000 0.000 3/12000 980.0 0.202 0.035 0.096 0.000 0.000 0.000 3/12000 990.0 0.200 0.035 0.095 0.000 0.000 0.000 3/12000 1000.0 0.198 0.034 0.094 0.000 0.000 0.000 3/12000 Thermal conductivity related properties were written into "kappa-m554.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 19:17:06]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|