----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 21:17:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 14.456098490000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.449233330000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.163674120000000 Atomic positions (fractional): *1 Cs 0.09210687671539 0.25000000000000 0.91484363395598 132.905 2 Cs 0.59210687671539 0.25000000000000 0.58515636604402 132.905 3 Cs 0.90789312328461 0.75000000000000 0.08515636604402 132.905 *4 Cs 0.92337307225657 0.25000000000000 0.59749902106273 132.905 5 Cs 0.42337307225657 0.25000000000000 0.90250097893727 132.905 6 Cs 0.57662692774343 0.75000000000000 0.09749902106273 132.905 7 Cs 0.07662692774343 0.75000000000000 0.40250097893727 132.905 8 Cs 0.40789312328461 0.75000000000000 0.41484363395598 132.905 *9 As 0.74357095648839 0.41757473967748 0.22382775646148 74.922 *10 As 0.48951920519121 0.75000000000000 0.72447946744278 74.922 *11 As 0.21461672556622 0.25000000000000 0.56895437998144 74.922 12 As 0.98951920519121 0.75000000000000 0.77552053255722 74.922 13 As 0.75642904351161 0.91757473967748 0.72382775646148 74.922 14 As 0.25642904351161 0.58242526032252 0.77617224353852 74.922 15 As 0.24357095648839 0.41757473967748 0.27617224353852 74.922 16 As 0.51048079480879 0.25000000000000 0.27552053255722 74.922 17 As 0.75642904351161 0.58242526032252 0.72382775646148 74.922 18 As 0.24357095648839 0.08242526032252 0.27617224353852 74.922 19 As 0.71461672556622 0.25000000000000 0.93104562001856 74.922 20 As 0.01048079480879 0.25000000000000 0.22447946744278 74.922 21 As 0.78538327443378 0.75000000000000 0.43104562001856 74.922 22 As 0.25642904351161 0.91757473967748 0.77617224353852 74.922 23 As 0.28538327443378 0.75000000000000 0.06895437998144 74.922 24 As 0.74357095648839 0.08242526032252 0.22382775646148 74.922 *25 Se 0.11257679118743 0.25000000000000 0.42539901475958 78.960 *26 Se 0.13807285979758 0.98856656757102 0.64363861027415 78.960 *27 Se 0.11181740314608 0.00946150702494 0.16254193953498 78.960 28 Se 0.61181740314608 0.49053849297506 0.33745806046503 78.960 29 Se 0.88818259685392 0.50946150702494 0.83745806046503 78.960 30 Se 0.86192714020242 0.48856656757102 0.35636138972585 78.960 31 Se 0.38818259685392 0.50946150702494 0.66254193953497 78.960 32 Se 0.63807285979758 0.51143343242898 0.85636138972585 78.960 *33 Se 0.89594674926264 0.25000000000000 0.09358595630972 78.960 34 Se 0.36192714020242 0.01143343242898 0.14363861027415 78.960 35 Se 0.38742320881257 0.75000000000000 0.92539901475958 78.960 36 Se 0.61181740314608 0.00946150702494 0.33745806046503 78.960 37 Se 0.61257679118743 0.25000000000000 0.07460098524042 78.960 38 Se 0.86192714020242 0.01143343242898 0.35636138972585 78.960 39 Se 0.63807285979758 0.98856656757102 0.85636138972585 78.960 40 Se 0.60405325073736 0.75000000000000 0.59358595630972 78.960 41 Se 0.39594674926264 0.25000000000000 0.40641404369028 78.960 42 Se 0.10405325073736 0.75000000000000 0.90641404369028 78.960 43 Se 0.11181740314608 0.49053849297506 0.16254193953498 78.960 44 Se 0.38818259685392 0.99053849297506 0.66254193953497 78.960 45 Se 0.13807285979758 0.51143343242898 0.64363861027415 78.960 46 Se 0.88742320881257 0.75000000000000 0.57460098524042 78.960 47 Se 0.36192714020242 0.48856656757102 0.14363861027415 78.960 48 Se 0.88818259685392 0.99053849297506 0.83745806046503 78.960 -------------------------------- unit cell --------------------------------- Lattice vectors: a 14.456098490000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.449233330000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.163674120000000 Atomic positions (fractional): *1 Cs 0.09210687671539 0.25000000000000 0.91484363395598 132.905 > 1 2 Cs 0.59210687671539 0.25000000000000 0.58515636604402 132.905 > 2 3 Cs 0.90789312328461 0.75000000000000 0.08515636604402 132.905 > 3 *4 Cs 0.92337307225657 0.25000000000000 0.59749902106273 132.905 > 4 5 Cs 0.42337307225657 0.25000000000000 0.90250097893727 132.905 > 5 6 Cs 0.57662692774343 0.75000000000000 0.09749902106273 132.905 > 6 7 Cs 0.07662692774343 0.75000000000000 0.40250097893727 132.905 > 7 8 Cs 0.40789312328461 0.75000000000000 0.41484363395598 132.905 > 8 *9 As 0.74357095648839 0.41757473967748 0.22382775646148 74.922 > 9 *10 As 0.48951920519121 0.75000000000000 0.72447946744278 74.922 > 10 *11 As 0.21461672556622 0.25000000000000 0.56895437998144 74.922 > 11 12 As 0.98951920519121 0.75000000000000 0.77552053255722 74.922 > 12 13 As 0.75642904351161 0.91757473967748 0.72382775646148 74.922 > 13 14 As 0.25642904351161 0.58242526032252 0.77617224353852 74.922 > 14 15 As 0.24357095648839 0.41757473967748 0.27617224353852 74.922 > 15 16 As 0.51048079480879 0.25000000000000 0.27552053255722 74.922 > 16 17 As 0.75642904351161 0.58242526032252 0.72382775646148 74.922 > 17 18 As 0.24357095648839 0.08242526032252 0.27617224353852 74.922 > 18 19 As 0.71461672556622 0.25000000000000 0.93104562001856 74.922 > 19 20 As 0.01048079480879 0.25000000000000 0.22447946744278 74.922 > 20 21 As 0.78538327443378 0.75000000000000 0.43104562001856 74.922 > 21 22 As 0.25642904351161 0.91757473967748 0.77617224353852 74.922 > 22 23 As 0.28538327443378 0.75000000000000 0.06895437998144 74.922 > 23 24 As 0.74357095648839 0.08242526032252 0.22382775646148 74.922 > 24 *25 Se 0.11257679118743 0.25000000000000 0.42539901475958 78.960 > 25 *26 Se 0.13807285979758 0.98856656757102 0.64363861027415 78.960 > 26 *27 Se 0.11181740314608 0.00946150702494 0.16254193953498 78.960 > 27 28 Se 0.61181740314608 0.49053849297506 0.33745806046503 78.960 > 28 29 Se 0.88818259685392 0.50946150702494 0.83745806046503 78.960 > 29 30 Se 0.86192714020242 0.48856656757102 0.35636138972585 78.960 > 30 31 Se 0.38818259685392 0.50946150702494 0.66254193953497 78.960 > 31 32 Se 0.63807285979758 0.51143343242898 0.85636138972585 78.960 > 32 *33 Se 0.89594674926264 0.25000000000000 0.09358595630972 78.960 > 33 34 Se 0.36192714020242 0.01143343242898 0.14363861027415 78.960 > 34 35 Se 0.38742320881257 0.75000000000000 0.92539901475958 78.960 > 35 36 Se 0.61181740314608 0.00946150702494 0.33745806046503 78.960 > 36 37 Se 0.61257679118743 0.25000000000000 0.07460098524042 78.960 > 37 38 Se 0.86192714020242 0.01143343242898 0.35636138972585 78.960 > 38 39 Se 0.63807285979758 0.98856656757102 0.85636138972585 78.960 > 39 40 Se 0.60405325073736 0.75000000000000 0.59358595630972 78.960 > 40 41 Se 0.39594674926264 0.25000000000000 0.40641404369028 78.960 > 41 42 Se 0.10405325073736 0.75000000000000 0.90641404369028 78.960 > 42 43 Se 0.11181740314608 0.49053849297506 0.16254193953498 78.960 > 43 44 Se 0.38818259685392 0.99053849297506 0.66254193953497 78.960 > 44 45 Se 0.13807285979758 0.51143343242898 0.64363861027415 78.960 > 45 46 Se 0.88742320881257 0.75000000000000 0.57460098524042 78.960 > 46 47 Se 0.36192714020242 0.48856656757102 0.14363861027415 78.960 > 47 48 Se 0.88818259685392 0.99053849297506 0.83745806046503 78.960 > 48 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.456098490000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.898466660000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.163674120000000 Atomic positions (fractional): *1 Cs 0.09210687671539 0.12500000000000 0.91484363395598 132.905 > 1 2 Cs 0.09210687671539 0.62500000000000 0.91484363395598 132.905 > 1 3 Cs 0.59210687671539 0.12500000000000 0.58515636604402 132.905 > 2 4 Cs 0.59210687671539 0.62500000000000 0.58515636604402 132.905 > 2 5 Cs 0.90789312328461 0.37500000000000 0.08515636604402 132.905 > 3 6 Cs 0.90789312328461 0.87500000000000 0.08515636604402 132.905 > 3 *7 Cs 0.92337307225657 0.12500000000000 0.59749902106273 132.905 > 4 8 Cs 0.92337307225657 0.62500000000000 0.59749902106273 132.905 > 4 9 Cs 0.42337307225657 0.12500000000000 0.90250097893727 132.905 > 5 10 Cs 0.42337307225657 0.62500000000000 0.90250097893727 132.905 > 5 11 Cs 0.57662692774343 0.37500000000000 0.09749902106273 132.905 > 6 12 Cs 0.57662692774343 0.87500000000000 0.09749902106273 132.905 > 6 13 Cs 0.07662692774343 0.37500000000000 0.40250097893727 132.905 > 7 14 Cs 0.07662692774343 0.87500000000000 0.40250097893727 132.905 > 7 15 Cs 0.40789312328461 0.37500000000000 0.41484363395598 132.905 > 8 16 Cs 0.40789312328461 0.87500000000000 0.41484363395598 132.905 > 8 *17 As 0.74357095648839 0.20878736983874 0.22382775646148 74.922 > 9 18 As 0.74357095648839 0.70878736983874 0.22382775646148 74.922 > 9 *19 As 0.48951920519121 0.37500000000000 0.72447946744278 74.922 > 10 20 As 0.48951920519121 0.87500000000000 0.72447946744278 74.922 > 10 *21 As 0.21461672556622 0.12500000000000 0.56895437998144 74.922 > 11 22 As 0.21461672556622 0.62500000000000 0.56895437998144 74.922 > 11 23 As 0.98951920519121 0.37500000000000 0.77552053255722 74.922 > 12 24 As 0.98951920519121 0.87500000000000 0.77552053255722 74.922 > 12 25 As 0.75642904351161 0.45878736983874 0.72382775646148 74.922 > 13 26 As 0.75642904351161 0.95878736983874 0.72382775646148 74.922 > 13 27 As 0.25642904351161 0.29121263016126 0.77617224353852 74.922 > 14 28 As 0.25642904351161 0.79121263016126 0.77617224353852 74.922 > 14 29 As 0.24357095648839 0.20878736983874 0.27617224353852 74.922 > 15 30 As 0.24357095648839 0.70878736983874 0.27617224353852 74.922 > 15 31 As 0.51048079480879 0.12500000000000 0.27552053255722 74.922 > 16 32 As 0.51048079480879 0.62500000000000 0.27552053255722 74.922 > 16 33 As 0.75642904351161 0.29121263016126 0.72382775646148 74.922 > 17 34 As 0.75642904351161 0.79121263016126 0.72382775646148 74.922 > 17 35 As 0.24357095648839 0.04121263016126 0.27617224353852 74.922 > 18 36 As 0.24357095648839 0.54121263016126 0.27617224353852 74.922 > 18 37 As 0.71461672556622 0.12500000000000 0.93104562001856 74.922 > 19 38 As 0.71461672556622 0.62500000000000 0.93104562001856 74.922 > 19 39 As 0.01048079480879 0.12500000000000 0.22447946744278 74.922 > 20 40 As 0.01048079480879 0.62500000000000 0.22447946744278 74.922 > 20 41 As 0.78538327443378 0.37500000000000 0.43104562001856 74.922 > 21 42 As 0.78538327443378 0.87500000000000 0.43104562001856 74.922 > 21 43 As 0.25642904351161 0.45878736983874 0.77617224353852 74.922 > 22 44 As 0.25642904351161 0.95878736983874 0.77617224353852 74.922 > 22 45 As 0.28538327443378 0.37500000000000 0.06895437998144 74.922 > 23 46 As 0.28538327443378 0.87500000000000 0.06895437998144 74.922 > 23 47 As 0.74357095648839 0.04121263016126 0.22382775646148 74.922 > 24 48 As 0.74357095648839 0.54121263016126 0.22382775646148 74.922 > 24 *49 Se 0.11257679118743 0.12500000000000 0.42539901475958 78.960 > 25 50 Se 0.11257679118743 0.62500000000000 0.42539901475958 78.960 > 25 *51 Se 0.13807285979758 0.49428328378551 0.64363861027415 78.960 > 26 52 Se 0.13807285979758 0.99428328378551 0.64363861027415 78.960 > 26 *53 Se 0.11181740314608 0.00473075351247 0.16254193953498 78.960 > 27 54 Se 0.11181740314608 0.50473075351247 0.16254193953498 78.960 > 27 55 Se 0.61181740314608 0.24526924648753 0.33745806046503 78.960 > 28 56 Se 0.61181740314608 0.74526924648753 0.33745806046503 78.960 > 28 57 Se 0.88818259685392 0.25473075351247 0.83745806046503 78.960 > 29 58 Se 0.88818259685392 0.75473075351247 0.83745806046503 78.960 > 29 59 Se 0.86192714020242 0.24428328378551 0.35636138972585 78.960 > 30 60 Se 0.86192714020242 0.74428328378551 0.35636138972585 78.960 > 30 61 Se 0.38818259685392 0.25473075351247 0.66254193953497 78.960 > 31 62 Se 0.38818259685392 0.75473075351247 0.66254193953497 78.960 > 31 63 Se 0.63807285979758 0.25571671621449 0.85636138972585 78.960 > 32 64 Se 0.63807285979758 0.75571671621449 0.85636138972585 78.960 > 32 *65 Se 0.89594674926264 0.12500000000000 0.09358595630972 78.960 > 33 66 Se 0.89594674926264 0.62500000000000 0.09358595630972 78.960 > 33 67 Se 0.36192714020242 0.00571671621449 0.14363861027415 78.960 > 34 68 Se 0.36192714020242 0.50571671621449 0.14363861027415 78.960 > 34 69 Se 0.38742320881257 0.37500000000000 0.92539901475958 78.960 > 35 70 Se 0.38742320881257 0.87500000000000 0.92539901475958 78.960 > 35 71 Se 0.61181740314608 0.00473075351247 0.33745806046503 78.960 > 36 72 Se 0.61181740314608 0.50473075351247 0.33745806046503 78.960 > 36 73 Se 0.61257679118743 0.12500000000000 0.07460098524042 78.960 > 37 74 Se 0.61257679118743 0.62500000000000 0.07460098524042 78.960 > 37 75 Se 0.86192714020242 0.00571671621449 0.35636138972585 78.960 > 38 76 Se 0.86192714020242 0.50571671621449 0.35636138972585 78.960 > 38 77 Se 0.63807285979758 0.49428328378551 0.85636138972585 78.960 > 39 78 Se 0.63807285979758 0.99428328378551 0.85636138972585 78.960 > 39 79 Se 0.60405325073736 0.37500000000000 0.59358595630972 78.960 > 40 80 Se 0.60405325073736 0.87500000000000 0.59358595630972 78.960 > 40 81 Se 0.39594674926264 0.12500000000000 0.40641404369028 78.960 > 41 82 Se 0.39594674926264 0.62500000000000 0.40641404369028 78.960 > 41 83 Se 0.10405325073736 0.37500000000000 0.90641404369028 78.960 > 42 84 Se 0.10405325073736 0.87500000000000 0.90641404369028 78.960 > 42 85 Se 0.11181740314608 0.24526924648753 0.16254193953498 78.960 > 43 86 Se 0.11181740314608 0.74526924648753 0.16254193953498 78.960 > 43 87 Se 0.38818259685392 0.49526924648753 0.66254193953497 78.960 > 44 88 Se 0.38818259685392 0.99526924648753 0.66254193953497 78.960 > 44 89 Se 0.13807285979758 0.25571671621449 0.64363861027415 78.960 > 45 90 Se 0.13807285979758 0.75571671621449 0.64363861027415 78.960 > 45 91 Se 0.88742320881257 0.37500000000000 0.57460098524042 78.960 > 46 92 Se 0.88742320881257 0.87500000000000 0.57460098524042 78.960 > 46 93 Se 0.36192714020242 0.24428328378551 0.14363861027415 78.960 > 47 94 Se 0.36192714020242 0.74428328378551 0.14363861027415 78.960 > 47 95 Se 0.88818259685392 0.49526924648753 0.83745806046503 78.960 > 48 96 Se 0.88818259685392 0.99526924648753 0.83745806046503 78.960 > 48 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 11.7014935 0.0000000 0.0000000 0.0000000 8.9811795 0.0000000 0.0000000 0.0000000 9.7001242 -------------------------- Born effective charges -------------------------- 1 Cs 1.3733772 -0.0000000 -0.1221617 0.0000000 1.5285950 0.0000000 -0.0901997 0.0000000 1.6803797 2 Cs 1.3733772 -0.0000000 0.1221617 0.0000000 1.5285950 0.0000000 0.0901997 0.0000000 1.6803797 3 Cs 1.3733772 -0.0000000 -0.1221617 0.0000000 1.5285950 0.0000000 -0.0901997 0.0000000 1.6803797 4 Cs 1.4990417 -0.0000000 0.0426038 0.0000000 1.5985235 0.0000000 -0.0820152 0.0000000 1.3773801 5 Cs 1.4990417 -0.0000000 -0.0426038 0.0000000 1.5985235 0.0000000 0.0820152 0.0000000 1.3773801 6 Cs 1.4990417 -0.0000000 -0.0426038 0.0000000 1.5985235 0.0000000 0.0820152 0.0000000 1.3773801 7 Cs 1.4990417 -0.0000000 0.0426038 0.0000000 1.5985235 0.0000000 -0.0820152 0.0000000 1.3773801 8 Cs 1.3733772 -0.0000000 0.1221617 0.0000000 1.5285950 0.0000000 0.0901997 0.0000000 1.6803797 9 As 3.7442535 -0.9843279 -0.9154320 1.0403244 0.4491826 2.0226598 1.4779162 1.5317111 2.4722633 10 As 4.6607406 -0.0000000 -0.6297525 0.0000000 1.8313485 0.0000000 0.2468982 0.0000000 1.1530300 11 As 0.4628639 -0.0000000 0.0751564 0.0000000 3.8390794 0.0000000 0.4921810 0.0000000 2.5257148 12 As 4.6607406 -0.0000000 0.6297525 0.0000000 1.8313485 0.0000000 -0.2468982 0.0000000 1.1530300 13 As 3.7442535 0.9843279 0.9154320 -1.0403244 0.4491826 2.0226598 -1.4779162 1.5317111 2.4722633 14 As 3.7442535 -0.9843279 -0.9154320 1.0403244 0.4491826 2.0226598 1.4779162 1.5317111 2.4722633 15 As 3.7442535 -0.9843279 0.9154320 1.0403244 0.4491826 -2.0226598 -1.4779162 -1.5317111 2.4722633 16 As 4.6607406 -0.0000000 -0.6297525 0.0000000 1.8313485 0.0000000 0.2468982 0.0000000 1.1530300 17 As 3.7442535 -0.9843279 0.9154320 1.0403244 0.4491826 -2.0226598 -1.4779162 -1.5317111 2.4722633 18 As 3.7442535 0.9843279 0.9154320 -1.0403244 0.4491826 2.0226598 -1.4779162 1.5317111 2.4722633 19 As 0.4628639 -0.0000000 -0.0751564 0.0000000 3.8390794 0.0000000 -0.4921810 0.0000000 2.5257148 20 As 4.6607406 -0.0000000 0.6297525 0.0000000 1.8313485 0.0000000 -0.2468982 0.0000000 1.1530300 21 As 0.4628639 -0.0000000 0.0751564 0.0000000 3.8390794 0.0000000 0.4921810 0.0000000 2.5257148 22 As 3.7442535 0.9843279 -0.9154320 -1.0403244 0.4491826 -2.0226598 1.4779162 -1.5317111 2.4722633 23 As 0.4628639 -0.0000000 -0.0751564 0.0000000 3.8390794 0.0000000 -0.4921810 0.0000000 2.5257148 24 As 3.7442535 0.9843279 -0.9154320 -1.0403244 0.4491826 -2.0226598 1.4779162 -1.5317111 2.4722633 25 Se -1.2382336 -0.0000000 0.3699594 0.0000000 -1.5133356 0.0000000 0.7806483 0.0000000 -3.8752503 26 Se -1.3049723 -0.4655442 -0.4825149 -0.1952857 -2.2352938 1.7371676 -0.9497046 1.1876840 -1.9050938 27 Se -3.4249371 0.3669985 -0.9464991 0.3344256 -1.3662153 -0.5484755 -0.2130203 -0.2865284 -0.9967956 28 Se -3.4249371 -0.3669985 0.9464991 -0.3344256 -1.3662153 -0.5484755 0.2130203 -0.2865284 -0.9967956 29 Se -3.4249371 -0.3669985 -0.9464991 -0.3344256 -1.3662153 0.5484755 -0.2130203 0.2865284 -0.9967956 30 Se -1.3049723 0.4655442 -0.4825149 0.1952857 -2.2352938 -1.7371676 -0.9497046 -1.1876840 -1.9050938 31 Se -3.4249371 -0.3669985 0.9464991 -0.3344256 -1.3662153 -0.5484755 0.2130203 -0.2865284 -0.9967956 32 Se -1.3049723 0.4655442 0.4825149 0.1952857 -2.2352938 1.7371676 0.9497046 1.1876840 -1.9050938 33 Se -4.7864778 -0.0000000 -0.5174211 0.0000000 -0.9795578 0.0000000 0.2415160 0.0000000 -2.0020022 34 Se -1.3049723 -0.4655442 0.4825149 -0.1952857 -2.2352938 -1.7371676 0.9497046 -1.1876840 -1.9050938 35 Se -1.2382336 -0.0000000 -0.3699594 0.0000000 -1.5133356 0.0000000 -0.7806483 0.0000000 -3.8752503 36 Se -3.4249371 0.3669985 0.9464991 0.3344256 -1.3662153 0.5484755 0.2130203 0.2865284 -0.9967956 37 Se -1.2382336 -0.0000000 -0.3699594 0.0000000 -1.5133356 0.0000000 -0.7806483 0.0000000 -3.8752503 38 Se -1.3049723 -0.4655442 -0.4825149 -0.1952857 -2.2352938 1.7371676 -0.9497046 1.1876840 -1.9050938 39 Se -1.3049723 -0.4655442 0.4825149 -0.1952857 -2.2352938 -1.7371676 0.9497046 -1.1876840 -1.9050938 40 Se -4.7864778 -0.0000000 0.5174211 0.0000000 -0.9795578 0.0000000 -0.2415160 0.0000000 -2.0020022 41 Se -4.7864778 -0.0000000 0.5174211 0.0000000 -0.9795578 0.0000000 -0.2415160 0.0000000 -2.0020022 42 Se -4.7864778 -0.0000000 -0.5174211 0.0000000 -0.9795578 0.0000000 0.2415160 0.0000000 -2.0020022 43 Se -3.4249371 -0.3669985 -0.9464991 -0.3344256 -1.3662153 0.5484755 -0.2130203 0.2865284 -0.9967956 44 Se -3.4249371 0.3669985 0.9464991 0.3344256 -1.3662153 0.5484755 0.2130203 0.2865284 -0.9967956 45 Se -1.3049723 0.4655442 -0.4825149 0.1952857 -2.2352938 -1.7371676 -0.9497046 -1.1876840 -1.9050938 46 Se -1.2382336 -0.0000000 0.3699594 0.0000000 -1.5133356 0.0000000 0.7806483 0.0000000 -3.8752503 47 Se -1.3049723 0.4655442 0.4825149 0.1952857 -2.2352938 1.7371676 0.9497046 1.1876840 -1.9050938 48 Se -3.4249371 0.3669985 -0.9464991 0.3344256 -1.3662153 -0.5484755 -0.2130203 -0.2865284 -0.9967956 ---------------------------------------------------------------------------- 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: 288/288 Permutation basis: 20880/20880 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2736 Number of blocks in projector: 2736 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: 648 Use submatrix version of eigh solver. (1) Block: 500 / 648 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 35 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 648 / 648 (1) 134 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 504 Use submatrix version of eigh solver. (1) Block: 504 / 504 (2) Block: 250 / 504 (2) 244 eigenvectors found. (2) Block: 504 / 504 (2) 248 eigenvectors found. (2) Complementary block size: 12 (2) Compute compressed projector. (2) Use standard solver. (2) 6 eigenvectors found. (1) 498 eigenvectors found. (1) Complementary block size: 6 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 504 Use submatrix version of eigh solver. (1) Block: 504 / 504 (2) Block: 250 / 504 (2) 244 eigenvectors found. (2) Block: 504 / 504 (2) 248 eigenvectors found. (2) Complementary block size: 12 (2) Compute compressed projector. (2) Use standard solver. (2) 6 eigenvectors found. (1) 498 eigenvectors found. (1) Complementary block size: 6 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 360 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 360 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 360 Use standard eigh solver. Tree of FC basis block matrices: - (2736, 2679), data: False |-- (360, 351), data: True |-- (360, 351), data: True |-- (360, 351), data: True |-- (504, 498), data: False |-- (504, 498), data: False |-- (504, 6), data: (504, 12) @ (12, 6) |-- (254, 248), data: True |-- (250, 244), data: True |-- (504, 498), data: False |-- (504, 498), data: False |-- (504, 6), data: (504, 12) @ (12, 6) |-- (254, 248), data: True |-- (250, 244), data: True |-- (648, 630), data: False |-- (648, 14), data: (648, 32) @ (32, 14) |-- (148, 134), data: True |-- (500, 482), data: False |-- (500, 17), data: (500, 35) @ (35, 17) |-- (250, 233), data: True |-- (250, 232), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 720 - Time: 0.658 Solver_block: 200 / 720 - Time: 0.571 Solver_block: 300 / 720 - Time: 0.575 Solver_block: 400 / 720 - Time: 0.573 Solver_block: 500 / 720 - Time: 0.575 Solver_block: 600 / 720 - Time: 0.571 Solver_block: 700 / 720 - Time: 0.574 Solver_block: 720 / 720 - Time: 0.227 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 4.436 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 288/288 Permutation basis: 20880/20880 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2736 Number of blocks in projector: 2736 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: 648 Use submatrix version of eigh solver. (1) Block: 500 / 648 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 35 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 648 / 648 (1) 134 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 504 Use submatrix version of eigh solver. (1) Block: 504 / 504 (2) Block: 250 / 504 (2) 244 eigenvectors found. (2) Block: 504 / 504 (2) 248 eigenvectors found. (2) Complementary block size: 12 (2) Compute compressed projector. (2) Use standard solver. (2) 6 eigenvectors found. (1) 498 eigenvectors found. (1) Complementary block size: 6 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 504 Use submatrix version of eigh solver. (1) Block: 504 / 504 (2) Block: 250 / 504 (2) 244 eigenvectors found. (2) Block: 504 / 504 (2) 248 eigenvectors found. (2) Complementary block size: 12 (2) Compute compressed projector. (2) Use standard solver. (2) 6 eigenvectors found. (1) 498 eigenvectors found. (1) Complementary block size: 6 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 360 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 360 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 360 Use standard eigh solver. Tree of FC basis block matrices: - (2736, 2679), data: False |-- (360, 351), data: True |-- (360, 351), data: True |-- (360, 351), data: True |-- (504, 498), data: False |-- (504, 498), data: False |-- (504, 6), data: (504, 12) @ (12, 6) |-- (254, 248), data: True |-- (250, 244), data: True |-- (504, 498), data: False |-- (504, 498), data: False |-- (504, 6), data: (504, 12) @ (12, 6) |-- (254, 248), data: True |-- (250, 244), data: True |-- (648, 630), data: False |-- (648, 14), data: (648, 32) @ (32, 14) |-- (148, 134), data: True |-- (500, 482), data: False |-- (500, 17), data: (500, 35) @ (35, 17) |-- (250, 233), data: True |-- (250, 232), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 21:18:20]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 21:18:20]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 14.456098490000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.449233330000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.163674120000000 Atomic positions (fractional): 1 Cs 0.09210687671539 0.25000000000000 0.91484363395598 132.905 2 Cs 0.59210687671539 0.25000000000000 0.58515636604402 132.905 3 Cs 0.90789312328461 0.75000000000000 0.08515636604402 132.905 4 Cs 0.92337307225657 0.25000000000000 0.59749902106273 132.905 5 Cs 0.42337307225657 0.25000000000000 0.90250097893727 132.905 6 Cs 0.57662692774343 0.75000000000000 0.09749902106273 132.905 7 Cs 0.07662692774343 0.75000000000000 0.40250097893727 132.905 8 Cs 0.40789312328461 0.75000000000000 0.41484363395598 132.905 9 As 0.74357095648839 0.41757473967748 0.22382775646148 74.922 10 As 0.48951920519121 0.75000000000000 0.72447946744278 74.922 11 As 0.21461672556622 0.25000000000000 0.56895437998144 74.922 12 As 0.98951920519121 0.75000000000000 0.77552053255722 74.922 13 As 0.75642904351161 0.91757473967748 0.72382775646148 74.922 14 As 0.25642904351161 0.58242526032252 0.77617224353852 74.922 15 As 0.24357095648839 0.41757473967748 0.27617224353852 74.922 16 As 0.51048079480879 0.25000000000000 0.27552053255722 74.922 17 As 0.75642904351161 0.58242526032252 0.72382775646148 74.922 18 As 0.24357095648839 0.08242526032252 0.27617224353852 74.922 19 As 0.71461672556622 0.25000000000000 0.93104562001856 74.922 20 As 0.01048079480879 0.25000000000000 0.22447946744278 74.922 21 As 0.78538327443378 0.75000000000000 0.43104562001856 74.922 22 As 0.25642904351161 0.91757473967748 0.77617224353852 74.922 23 As 0.28538327443378 0.75000000000000 0.06895437998144 74.922 24 As 0.74357095648839 0.08242526032252 0.22382775646148 74.922 25 Se 0.11257679118743 0.25000000000000 0.42539901475958 78.960 26 Se 0.13807285979758 0.98856656757102 0.64363861027415 78.960 27 Se 0.11181740314608 0.00946150702494 0.16254193953498 78.960 28 Se 0.61181740314608 0.49053849297506 0.33745806046503 78.960 29 Se 0.88818259685392 0.50946150702494 0.83745806046503 78.960 30 Se 0.86192714020242 0.48856656757102 0.35636138972585 78.960 31 Se 0.38818259685392 0.50946150702494 0.66254193953497 78.960 32 Se 0.63807285979758 0.51143343242898 0.85636138972585 78.960 33 Se 0.89594674926264 0.25000000000000 0.09358595630972 78.960 34 Se 0.36192714020242 0.01143343242898 0.14363861027415 78.960 35 Se 0.38742320881257 0.75000000000000 0.92539901475958 78.960 36 Se 0.61181740314608 0.00946150702494 0.33745806046503 78.960 37 Se 0.61257679118743 0.25000000000000 0.07460098524042 78.960 38 Se 0.86192714020242 0.01143343242898 0.35636138972585 78.960 39 Se 0.63807285979758 0.98856656757102 0.85636138972585 78.960 40 Se 0.60405325073736 0.75000000000000 0.59358595630972 78.960 41 Se 0.39594674926264 0.25000000000000 0.40641404369028 78.960 42 Se 0.10405325073736 0.75000000000000 0.90641404369028 78.960 43 Se 0.11181740314608 0.49053849297506 0.16254193953498 78.960 44 Se 0.38818259685392 0.99053849297506 0.66254193953497 78.960 45 Se 0.13807285979758 0.51143343242898 0.64363861027415 78.960 46 Se 0.88742320881257 0.75000000000000 0.57460098524042 78.960 47 Se 0.36192714020242 0.48856656757102 0.14363861027415 78.960 48 Se 0.88818259685392 0.99053849297506 0.83745806046503 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.456098490000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.898466660000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.163674120000000 Atomic positions (fractional): 1 Cs 0.09210687671539 0.12500000000000 0.91484363395598 132.905 > 1 2 Cs 0.09210687671539 0.62500000000000 0.91484363395598 132.905 > 1 3 Cs 0.59210687671539 0.12500000000000 0.58515636604402 132.905 > 3 4 Cs 0.59210687671539 0.62500000000000 0.58515636604402 132.905 > 3 5 Cs 0.90789312328461 0.37500000000000 0.08515636604402 132.905 > 5 6 Cs 0.90789312328461 0.87500000000000 0.08515636604402 132.905 > 5 7 Cs 0.92337307225657 0.12500000000000 0.59749902106273 132.905 > 7 8 Cs 0.92337307225657 0.62500000000000 0.59749902106273 132.905 > 7 9 Cs 0.42337307225657 0.12500000000000 0.90250097893727 132.905 > 9 10 Cs 0.42337307225657 0.62500000000000 0.90250097893727 132.905 > 9 11 Cs 0.57662692774343 0.37500000000000 0.09749902106273 132.905 > 11 12 Cs 0.57662692774343 0.87500000000000 0.09749902106273 132.905 > 11 13 Cs 0.07662692774343 0.37500000000000 0.40250097893727 132.905 > 13 14 Cs 0.07662692774343 0.87500000000000 0.40250097893727 132.905 > 13 15 Cs 0.40789312328461 0.37500000000000 0.41484363395598 132.905 > 15 16 Cs 0.40789312328461 0.87500000000000 0.41484363395598 132.905 > 15 17 As 0.74357095648839 0.20878736983874 0.22382775646148 74.922 > 17 18 As 0.74357095648839 0.70878736983874 0.22382775646148 74.922 > 17 19 As 0.48951920519121 0.37500000000000 0.72447946744278 74.922 > 19 20 As 0.48951920519121 0.87500000000000 0.72447946744278 74.922 > 19 21 As 0.21461672556622 0.12500000000000 0.56895437998144 74.922 > 21 22 As 0.21461672556622 0.62500000000000 0.56895437998144 74.922 > 21 23 As 0.98951920519121 0.37500000000000 0.77552053255722 74.922 > 23 24 As 0.98951920519121 0.87500000000000 0.77552053255722 74.922 > 23 25 As 0.75642904351161 0.45878736983874 0.72382775646148 74.922 > 25 26 As 0.75642904351161 0.95878736983874 0.72382775646148 74.922 > 25 27 As 0.25642904351161 0.29121263016126 0.77617224353852 74.922 > 27 28 As 0.25642904351161 0.79121263016126 0.77617224353852 74.922 > 27 29 As 0.24357095648839 0.20878736983874 0.27617224353852 74.922 > 29 30 As 0.24357095648839 0.70878736983874 0.27617224353852 74.922 > 29 31 As 0.51048079480879 0.12500000000000 0.27552053255722 74.922 > 31 32 As 0.51048079480879 0.62500000000000 0.27552053255722 74.922 > 31 33 As 0.75642904351161 0.29121263016126 0.72382775646148 74.922 > 33 34 As 0.75642904351161 0.79121263016126 0.72382775646148 74.922 > 33 35 As 0.24357095648839 0.04121263016126 0.27617224353852 74.922 > 35 36 As 0.24357095648839 0.54121263016126 0.27617224353852 74.922 > 35 37 As 0.71461672556622 0.12500000000000 0.93104562001856 74.922 > 37 38 As 0.71461672556622 0.62500000000000 0.93104562001856 74.922 > 37 39 As 0.01048079480879 0.12500000000000 0.22447946744278 74.922 > 39 40 As 0.01048079480879 0.62500000000000 0.22447946744278 74.922 > 39 41 As 0.78538327443378 0.37500000000000 0.43104562001856 74.922 > 41 42 As 0.78538327443378 0.87500000000000 0.43104562001856 74.922 > 41 43 As 0.25642904351161 0.45878736983874 0.77617224353852 74.922 > 43 44 As 0.25642904351161 0.95878736983874 0.77617224353852 74.922 > 43 45 As 0.28538327443378 0.37500000000000 0.06895437998144 74.922 > 45 46 As 0.28538327443378 0.87500000000000 0.06895437998144 74.922 > 45 47 As 0.74357095648839 0.04121263016126 0.22382775646148 74.922 > 47 48 As 0.74357095648839 0.54121263016126 0.22382775646148 74.922 > 47 49 Se 0.11257679118743 0.12500000000000 0.42539901475958 78.960 > 49 50 Se 0.11257679118743 0.62500000000000 0.42539901475958 78.960 > 49 51 Se 0.13807285979758 0.49428328378551 0.64363861027415 78.960 > 51 52 Se 0.13807285979758 0.99428328378551 0.64363861027415 78.960 > 51 53 Se 0.11181740314608 0.00473075351247 0.16254193953498 78.960 > 53 54 Se 0.11181740314608 0.50473075351247 0.16254193953498 78.960 > 53 55 Se 0.61181740314608 0.24526924648753 0.33745806046503 78.960 > 55 56 Se 0.61181740314608 0.74526924648753 0.33745806046503 78.960 > 55 57 Se 0.88818259685392 0.25473075351247 0.83745806046503 78.960 > 57 58 Se 0.88818259685392 0.75473075351247 0.83745806046503 78.960 > 57 59 Se 0.86192714020242 0.24428328378551 0.35636138972585 78.960 > 59 60 Se 0.86192714020242 0.74428328378551 0.35636138972585 78.960 > 59 61 Se 0.38818259685392 0.25473075351247 0.66254193953497 78.960 > 61 62 Se 0.38818259685392 0.75473075351247 0.66254193953497 78.960 > 61 63 Se 0.63807285979758 0.25571671621449 0.85636138972585 78.960 > 63 64 Se 0.63807285979758 0.75571671621449 0.85636138972585 78.960 > 63 65 Se 0.89594674926264 0.12500000000000 0.09358595630972 78.960 > 65 66 Se 0.89594674926264 0.62500000000000 0.09358595630972 78.960 > 65 67 Se 0.36192714020242 0.00571671621449 0.14363861027415 78.960 > 67 68 Se 0.36192714020242 0.50571671621449 0.14363861027415 78.960 > 67 69 Se 0.38742320881257 0.37500000000000 0.92539901475958 78.960 > 69 70 Se 0.38742320881257 0.87500000000000 0.92539901475958 78.960 > 69 71 Se 0.61181740314608 0.00473075351247 0.33745806046503 78.960 > 71 72 Se 0.61181740314608 0.50473075351247 0.33745806046503 78.960 > 71 73 Se 0.61257679118743 0.12500000000000 0.07460098524042 78.960 > 73 74 Se 0.61257679118743 0.62500000000000 0.07460098524042 78.960 > 73 75 Se 0.86192714020242 0.00571671621449 0.35636138972585 78.960 > 75 76 Se 0.86192714020242 0.50571671621449 0.35636138972585 78.960 > 75 77 Se 0.63807285979758 0.49428328378551 0.85636138972585 78.960 > 77 78 Se 0.63807285979758 0.99428328378551 0.85636138972585 78.960 > 77 79 Se 0.60405325073736 0.37500000000000 0.59358595630972 78.960 > 79 80 Se 0.60405325073736 0.87500000000000 0.59358595630972 78.960 > 79 81 Se 0.39594674926264 0.12500000000000 0.40641404369028 78.960 > 81 82 Se 0.39594674926264 0.62500000000000 0.40641404369028 78.960 > 81 83 Se 0.10405325073736 0.37500000000000 0.90641404369028 78.960 > 83 84 Se 0.10405325073736 0.87500000000000 0.90641404369028 78.960 > 83 85 Se 0.11181740314608 0.24526924648753 0.16254193953498 78.960 > 85 86 Se 0.11181740314608 0.74526924648753 0.16254193953498 78.960 > 85 87 Se 0.38818259685392 0.49526924648753 0.66254193953497 78.960 > 87 88 Se 0.38818259685392 0.99526924648753 0.66254193953497 78.960 > 87 89 Se 0.13807285979758 0.25571671621449 0.64363861027415 78.960 > 89 90 Se 0.13807285979758 0.75571671621449 0.64363861027415 78.960 > 89 91 Se 0.88742320881257 0.37500000000000 0.57460098524042 78.960 > 91 92 Se 0.88742320881257 0.87500000000000 0.57460098524042 78.960 > 91 93 Se 0.36192714020242 0.24428328378551 0.14363861027415 78.960 > 93 94 Se 0.36192714020242 0.74428328378551 0.14363861027415 78.960 > 93 95 Se 0.88818259685392 0.49526924648753 0.83745806046503 78.960 > 95 96 Se 0.88818259685392 0.99526924648753 0.83745806046503 78.960 > 95 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 11.7014935 0.0000000 0.0000000 0.0000000 8.9811795 0.0000000 0.0000000 0.0000000 9.7001242 -------------------------- Born effective charges -------------------------- 1 Cs 1.3733772 -0.0000000 -0.1221617 0.0000000 1.5285950 0.0000000 -0.0901997 0.0000000 1.6803797 2 Cs 1.3733772 -0.0000000 0.1221617 0.0000000 1.5285950 0.0000000 0.0901997 0.0000000 1.6803797 3 Cs 1.3733772 -0.0000000 -0.1221617 0.0000000 1.5285950 0.0000000 -0.0901997 0.0000000 1.6803797 4 Cs 1.4990417 -0.0000000 0.0426038 0.0000000 1.5985235 0.0000000 -0.0820152 0.0000000 1.3773801 5 Cs 1.4990417 -0.0000000 -0.0426038 0.0000000 1.5985235 0.0000000 0.0820152 0.0000000 1.3773801 6 Cs 1.4990417 -0.0000000 -0.0426038 0.0000000 1.5985235 0.0000000 0.0820152 0.0000000 1.3773801 7 Cs 1.4990417 -0.0000000 0.0426038 0.0000000 1.5985235 0.0000000 -0.0820152 0.0000000 1.3773801 8 Cs 1.3733772 -0.0000000 0.1221617 0.0000000 1.5285950 0.0000000 0.0901997 0.0000000 1.6803797 9 As 3.7442535 -0.9843279 -0.9154320 1.0403244 0.4491826 2.0226598 1.4779162 1.5317111 2.4722633 10 As 4.6607406 -0.0000000 -0.6297525 0.0000000 1.8313485 0.0000000 0.2468982 0.0000000 1.1530300 11 As 0.4628639 -0.0000000 0.0751564 0.0000000 3.8390794 0.0000000 0.4921810 0.0000000 2.5257148 12 As 4.6607406 -0.0000000 0.6297525 0.0000000 1.8313485 0.0000000 -0.2468982 0.0000000 1.1530300 13 As 3.7442535 0.9843279 0.9154320 -1.0403244 0.4491826 2.0226598 -1.4779162 1.5317111 2.4722633 14 As 3.7442535 -0.9843279 -0.9154320 1.0403244 0.4491826 2.0226598 1.4779162 1.5317111 2.4722633 15 As 3.7442535 -0.9843279 0.9154320 1.0403244 0.4491826 -2.0226598 -1.4779162 -1.5317111 2.4722633 16 As 4.6607406 -0.0000000 -0.6297525 0.0000000 1.8313485 0.0000000 0.2468982 0.0000000 1.1530300 17 As 3.7442535 -0.9843279 0.9154320 1.0403244 0.4491826 -2.0226598 -1.4779162 -1.5317111 2.4722633 18 As 3.7442535 0.9843279 0.9154320 -1.0403244 0.4491826 2.0226598 -1.4779162 1.5317111 2.4722633 19 As 0.4628639 -0.0000000 -0.0751564 0.0000000 3.8390794 0.0000000 -0.4921810 0.0000000 2.5257148 20 As 4.6607406 -0.0000000 0.6297525 0.0000000 1.8313485 0.0000000 -0.2468982 0.0000000 1.1530300 21 As 0.4628639 -0.0000000 0.0751564 0.0000000 3.8390794 0.0000000 0.4921810 0.0000000 2.5257148 22 As 3.7442535 0.9843279 -0.9154320 -1.0403244 0.4491826 -2.0226598 1.4779162 -1.5317111 2.4722633 23 As 0.4628639 -0.0000000 -0.0751564 0.0000000 3.8390794 0.0000000 -0.4921810 0.0000000 2.5257148 24 As 3.7442535 0.9843279 -0.9154320 -1.0403244 0.4491826 -2.0226598 1.4779162 -1.5317111 2.4722633 25 Se -1.2382336 -0.0000000 0.3699594 0.0000000 -1.5133356 0.0000000 0.7806483 0.0000000 -3.8752503 26 Se -1.3049723 -0.4655442 -0.4825149 -0.1952857 -2.2352938 1.7371676 -0.9497046 1.1876840 -1.9050938 27 Se -3.4249371 0.3669985 -0.9464991 0.3344256 -1.3662153 -0.5484755 -0.2130203 -0.2865284 -0.9967956 28 Se -3.4249371 -0.3669985 0.9464991 -0.3344256 -1.3662153 -0.5484755 0.2130203 -0.2865284 -0.9967956 29 Se -3.4249371 -0.3669985 -0.9464991 -0.3344256 -1.3662153 0.5484755 -0.2130203 0.2865284 -0.9967956 30 Se -1.3049723 0.4655442 -0.4825149 0.1952857 -2.2352938 -1.7371676 -0.9497046 -1.1876840 -1.9050938 31 Se -3.4249371 -0.3669985 0.9464991 -0.3344256 -1.3662153 -0.5484755 0.2130203 -0.2865284 -0.9967956 32 Se -1.3049723 0.4655442 0.4825149 0.1952857 -2.2352938 1.7371676 0.9497046 1.1876840 -1.9050938 33 Se -4.7864778 -0.0000000 -0.5174211 0.0000000 -0.9795578 0.0000000 0.2415160 0.0000000 -2.0020022 34 Se -1.3049723 -0.4655442 0.4825149 -0.1952857 -2.2352938 -1.7371676 0.9497046 -1.1876840 -1.9050938 35 Se -1.2382336 -0.0000000 -0.3699594 0.0000000 -1.5133356 0.0000000 -0.7806483 0.0000000 -3.8752503 36 Se -3.4249371 0.3669985 0.9464991 0.3344256 -1.3662153 0.5484755 0.2130203 0.2865284 -0.9967956 37 Se -1.2382336 -0.0000000 -0.3699594 0.0000000 -1.5133356 0.0000000 -0.7806483 0.0000000 -3.8752503 38 Se -1.3049723 -0.4655442 -0.4825149 -0.1952857 -2.2352938 1.7371676 -0.9497046 1.1876840 -1.9050938 39 Se -1.3049723 -0.4655442 0.4825149 -0.1952857 -2.2352938 -1.7371676 0.9497046 -1.1876840 -1.9050938 40 Se -4.7864778 -0.0000000 0.5174211 0.0000000 -0.9795578 0.0000000 -0.2415160 0.0000000 -2.0020022 41 Se -4.7864778 -0.0000000 0.5174211 0.0000000 -0.9795578 0.0000000 -0.2415160 0.0000000 -2.0020022 42 Se -4.7864778 -0.0000000 -0.5174211 0.0000000 -0.9795578 0.0000000 0.2415160 0.0000000 -2.0020022 43 Se -3.4249371 -0.3669985 -0.9464991 -0.3344256 -1.3662153 0.5484755 -0.2130203 0.2865284 -0.9967956 44 Se -3.4249371 0.3669985 0.9464991 0.3344256 -1.3662153 0.5484755 0.2130203 0.2865284 -0.9967956 45 Se -1.3049723 0.4655442 -0.4825149 0.1952857 -2.2352938 -1.7371676 -0.9497046 -1.1876840 -1.9050938 46 Se -1.2382336 -0.0000000 0.3699594 0.0000000 -1.5133356 0.0000000 0.7806483 0.0000000 -3.8752503 47 Se -1.3049723 0.4655442 0.4825149 0.1952857 -2.2352938 1.7371676 0.9497046 1.1876840 -1.9050938 48 Se -3.4249371 0.3669985 -0.9464991 0.3344256 -1.3662153 -0.5484755 -0.2130203 -0.2865284 -0.9967956 ---------------------------------------------------------------------------- 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[ 7, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 19, 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[ 21, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 51, 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[ 53, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000001 (xxx) 0.00000001 (xxx) 0.00000001 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yx) -0.00000000 (yx) 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 21:18:49]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 21:18:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 14.456098490000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.449233330000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.163674120000000 Atomic positions (fractional): 1 Cs 0.09210687671539 0.25000000000000 0.91484363395598 132.905 2 Cs 0.59210687671539 0.25000000000000 0.58515636604402 132.905 3 Cs 0.90789312328461 0.75000000000000 0.08515636604402 132.905 4 Cs 0.92337307225657 0.25000000000000 0.59749902106273 132.905 5 Cs 0.42337307225657 0.25000000000000 0.90250097893727 132.905 6 Cs 0.57662692774343 0.75000000000000 0.09749902106273 132.905 7 Cs 0.07662692774343 0.75000000000000 0.40250097893727 132.905 8 Cs 0.40789312328461 0.75000000000000 0.41484363395598 132.905 9 As 0.74357095648839 0.41757473967748 0.22382775646148 74.922 10 As 0.48951920519121 0.75000000000000 0.72447946744278 74.922 11 As 0.21461672556622 0.25000000000000 0.56895437998144 74.922 12 As 0.98951920519121 0.75000000000000 0.77552053255722 74.922 13 As 0.75642904351161 0.91757473967748 0.72382775646148 74.922 14 As 0.25642904351161 0.58242526032252 0.77617224353852 74.922 15 As 0.24357095648839 0.41757473967748 0.27617224353852 74.922 16 As 0.51048079480879 0.25000000000000 0.27552053255722 74.922 17 As 0.75642904351161 0.58242526032252 0.72382775646148 74.922 18 As 0.24357095648839 0.08242526032252 0.27617224353852 74.922 19 As 0.71461672556622 0.25000000000000 0.93104562001856 74.922 20 As 0.01048079480879 0.25000000000000 0.22447946744278 74.922 21 As 0.78538327443378 0.75000000000000 0.43104562001856 74.922 22 As 0.25642904351161 0.91757473967748 0.77617224353852 74.922 23 As 0.28538327443378 0.75000000000000 0.06895437998144 74.922 24 As 0.74357095648839 0.08242526032252 0.22382775646148 74.922 25 Se 0.11257679118743 0.25000000000000 0.42539901475958 78.960 26 Se 0.13807285979758 0.98856656757102 0.64363861027415 78.960 27 Se 0.11181740314608 0.00946150702494 0.16254193953498 78.960 28 Se 0.61181740314608 0.49053849297506 0.33745806046503 78.960 29 Se 0.88818259685392 0.50946150702494 0.83745806046503 78.960 30 Se 0.86192714020242 0.48856656757102 0.35636138972585 78.960 31 Se 0.38818259685392 0.50946150702494 0.66254193953497 78.960 32 Se 0.63807285979758 0.51143343242898 0.85636138972585 78.960 33 Se 0.89594674926264 0.25000000000000 0.09358595630972 78.960 34 Se 0.36192714020242 0.01143343242898 0.14363861027415 78.960 35 Se 0.38742320881257 0.75000000000000 0.92539901475958 78.960 36 Se 0.61181740314608 0.00946150702494 0.33745806046503 78.960 37 Se 0.61257679118743 0.25000000000000 0.07460098524042 78.960 38 Se 0.86192714020242 0.01143343242898 0.35636138972585 78.960 39 Se 0.63807285979758 0.98856656757102 0.85636138972585 78.960 40 Se 0.60405325073736 0.75000000000000 0.59358595630972 78.960 41 Se 0.39594674926264 0.25000000000000 0.40641404369028 78.960 42 Se 0.10405325073736 0.75000000000000 0.90641404369028 78.960 43 Se 0.11181740314608 0.49053849297506 0.16254193953498 78.960 44 Se 0.38818259685392 0.99053849297506 0.66254193953497 78.960 45 Se 0.13807285979758 0.51143343242898 0.64363861027415 78.960 46 Se 0.88742320881257 0.75000000000000 0.57460098524042 78.960 47 Se 0.36192714020242 0.48856656757102 0.14363861027415 78.960 48 Se 0.88818259685392 0.99053849297506 0.83745806046503 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.456098490000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.898466660000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.163674120000000 Atomic positions (fractional): 1 Cs 0.09210687671539 0.12500000000000 0.91484363395598 132.905 > 1 2 Cs 0.09210687671539 0.62500000000000 0.91484363395598 132.905 > 1 3 Cs 0.59210687671539 0.12500000000000 0.58515636604402 132.905 > 3 4 Cs 0.59210687671539 0.62500000000000 0.58515636604402 132.905 > 3 5 Cs 0.90789312328461 0.37500000000000 0.08515636604402 132.905 > 5 6 Cs 0.90789312328461 0.87500000000000 0.08515636604402 132.905 > 5 7 Cs 0.92337307225657 0.12500000000000 0.59749902106273 132.905 > 7 8 Cs 0.92337307225657 0.62500000000000 0.59749902106273 132.905 > 7 9 Cs 0.42337307225657 0.12500000000000 0.90250097893727 132.905 > 9 10 Cs 0.42337307225657 0.62500000000000 0.90250097893727 132.905 > 9 11 Cs 0.57662692774343 0.37500000000000 0.09749902106273 132.905 > 11 12 Cs 0.57662692774343 0.87500000000000 0.09749902106273 132.905 > 11 13 Cs 0.07662692774343 0.37500000000000 0.40250097893727 132.905 > 13 14 Cs 0.07662692774343 0.87500000000000 0.40250097893727 132.905 > 13 15 Cs 0.40789312328461 0.37500000000000 0.41484363395598 132.905 > 15 16 Cs 0.40789312328461 0.87500000000000 0.41484363395598 132.905 > 15 17 As 0.74357095648839 0.20878736983874 0.22382775646148 74.922 > 17 18 As 0.74357095648839 0.70878736983874 0.22382775646148 74.922 > 17 19 As 0.48951920519121 0.37500000000000 0.72447946744278 74.922 > 19 20 As 0.48951920519121 0.87500000000000 0.72447946744278 74.922 > 19 21 As 0.21461672556622 0.12500000000000 0.56895437998144 74.922 > 21 22 As 0.21461672556622 0.62500000000000 0.56895437998144 74.922 > 21 23 As 0.98951920519121 0.37500000000000 0.77552053255722 74.922 > 23 24 As 0.98951920519121 0.87500000000000 0.77552053255722 74.922 > 23 25 As 0.75642904351161 0.45878736983874 0.72382775646148 74.922 > 25 26 As 0.75642904351161 0.95878736983874 0.72382775646148 74.922 > 25 27 As 0.25642904351161 0.29121263016126 0.77617224353852 74.922 > 27 28 As 0.25642904351161 0.79121263016126 0.77617224353852 74.922 > 27 29 As 0.24357095648839 0.20878736983874 0.27617224353852 74.922 > 29 30 As 0.24357095648839 0.70878736983874 0.27617224353852 74.922 > 29 31 As 0.51048079480879 0.12500000000000 0.27552053255722 74.922 > 31 32 As 0.51048079480879 0.62500000000000 0.27552053255722 74.922 > 31 33 As 0.75642904351161 0.29121263016126 0.72382775646148 74.922 > 33 34 As 0.75642904351161 0.79121263016126 0.72382775646148 74.922 > 33 35 As 0.24357095648839 0.04121263016126 0.27617224353852 74.922 > 35 36 As 0.24357095648839 0.54121263016126 0.27617224353852 74.922 > 35 37 As 0.71461672556622 0.12500000000000 0.93104562001856 74.922 > 37 38 As 0.71461672556622 0.62500000000000 0.93104562001856 74.922 > 37 39 As 0.01048079480879 0.12500000000000 0.22447946744278 74.922 > 39 40 As 0.01048079480879 0.62500000000000 0.22447946744278 74.922 > 39 41 As 0.78538327443378 0.37500000000000 0.43104562001856 74.922 > 41 42 As 0.78538327443378 0.87500000000000 0.43104562001856 74.922 > 41 43 As 0.25642904351161 0.45878736983874 0.77617224353852 74.922 > 43 44 As 0.25642904351161 0.95878736983874 0.77617224353852 74.922 > 43 45 As 0.28538327443378 0.37500000000000 0.06895437998144 74.922 > 45 46 As 0.28538327443378 0.87500000000000 0.06895437998144 74.922 > 45 47 As 0.74357095648839 0.04121263016126 0.22382775646148 74.922 > 47 48 As 0.74357095648839 0.54121263016126 0.22382775646148 74.922 > 47 49 Se 0.11257679118743 0.12500000000000 0.42539901475958 78.960 > 49 50 Se 0.11257679118743 0.62500000000000 0.42539901475958 78.960 > 49 51 Se 0.13807285979758 0.49428328378551 0.64363861027415 78.960 > 51 52 Se 0.13807285979758 0.99428328378551 0.64363861027415 78.960 > 51 53 Se 0.11181740314608 0.00473075351247 0.16254193953498 78.960 > 53 54 Se 0.11181740314608 0.50473075351247 0.16254193953498 78.960 > 53 55 Se 0.61181740314608 0.24526924648753 0.33745806046503 78.960 > 55 56 Se 0.61181740314608 0.74526924648753 0.33745806046503 78.960 > 55 57 Se 0.88818259685392 0.25473075351247 0.83745806046503 78.960 > 57 58 Se 0.88818259685392 0.75473075351247 0.83745806046503 78.960 > 57 59 Se 0.86192714020242 0.24428328378551 0.35636138972585 78.960 > 59 60 Se 0.86192714020242 0.74428328378551 0.35636138972585 78.960 > 59 61 Se 0.38818259685392 0.25473075351247 0.66254193953497 78.960 > 61 62 Se 0.38818259685392 0.75473075351247 0.66254193953497 78.960 > 61 63 Se 0.63807285979758 0.25571671621449 0.85636138972585 78.960 > 63 64 Se 0.63807285979758 0.75571671621449 0.85636138972585 78.960 > 63 65 Se 0.89594674926264 0.12500000000000 0.09358595630972 78.960 > 65 66 Se 0.89594674926264 0.62500000000000 0.09358595630972 78.960 > 65 67 Se 0.36192714020242 0.00571671621449 0.14363861027415 78.960 > 67 68 Se 0.36192714020242 0.50571671621449 0.14363861027415 78.960 > 67 69 Se 0.38742320881257 0.37500000000000 0.92539901475958 78.960 > 69 70 Se 0.38742320881257 0.87500000000000 0.92539901475958 78.960 > 69 71 Se 0.61181740314608 0.00473075351247 0.33745806046503 78.960 > 71 72 Se 0.61181740314608 0.50473075351247 0.33745806046503 78.960 > 71 73 Se 0.61257679118743 0.12500000000000 0.07460098524042 78.960 > 73 74 Se 0.61257679118743 0.62500000000000 0.07460098524042 78.960 > 73 75 Se 0.86192714020242 0.00571671621449 0.35636138972585 78.960 > 75 76 Se 0.86192714020242 0.50571671621449 0.35636138972585 78.960 > 75 77 Se 0.63807285979758 0.49428328378551 0.85636138972585 78.960 > 77 78 Se 0.63807285979758 0.99428328378551 0.85636138972585 78.960 > 77 79 Se 0.60405325073736 0.37500000000000 0.59358595630972 78.960 > 79 80 Se 0.60405325073736 0.87500000000000 0.59358595630972 78.960 > 79 81 Se 0.39594674926264 0.12500000000000 0.40641404369028 78.960 > 81 82 Se 0.39594674926264 0.62500000000000 0.40641404369028 78.960 > 81 83 Se 0.10405325073736 0.37500000000000 0.90641404369028 78.960 > 83 84 Se 0.10405325073736 0.87500000000000 0.90641404369028 78.960 > 83 85 Se 0.11181740314608 0.24526924648753 0.16254193953498 78.960 > 85 86 Se 0.11181740314608 0.74526924648753 0.16254193953498 78.960 > 85 87 Se 0.38818259685392 0.49526924648753 0.66254193953497 78.960 > 87 88 Se 0.38818259685392 0.99526924648753 0.66254193953497 78.960 > 87 89 Se 0.13807285979758 0.25571671621449 0.64363861027415 78.960 > 89 90 Se 0.13807285979758 0.75571671621449 0.64363861027415 78.960 > 89 91 Se 0.88742320881257 0.37500000000000 0.57460098524042 78.960 > 91 92 Se 0.88742320881257 0.87500000000000 0.57460098524042 78.960 > 91 93 Se 0.36192714020242 0.24428328378551 0.14363861027415 78.960 > 93 94 Se 0.36192714020242 0.74428328378551 0.14363861027415 78.960 > 93 95 Se 0.88818259685392 0.49526924648753 0.83745806046503 78.960 > 95 96 Se 0.88818259685392 0.99526924648753 0.83745806046503 78.960 > 95 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 11.7014935 0.0000000 0.0000000 0.0000000 8.9811795 0.0000000 0.0000000 0.0000000 9.7001242 -------------------------- Born effective charges -------------------------- 1 Cs 1.3733772 -0.0000000 -0.1221617 0.0000000 1.5285950 0.0000000 -0.0901997 0.0000000 1.6803797 2 Cs 1.3733772 -0.0000000 0.1221617 0.0000000 1.5285950 0.0000000 0.0901997 0.0000000 1.6803797 3 Cs 1.3733772 -0.0000000 -0.1221617 0.0000000 1.5285950 0.0000000 -0.0901997 0.0000000 1.6803797 4 Cs 1.4990417 -0.0000000 0.0426038 0.0000000 1.5985235 0.0000000 -0.0820152 0.0000000 1.3773801 5 Cs 1.4990417 -0.0000000 -0.0426038 0.0000000 1.5985235 0.0000000 0.0820152 0.0000000 1.3773801 6 Cs 1.4990417 -0.0000000 -0.0426038 0.0000000 1.5985235 0.0000000 0.0820152 0.0000000 1.3773801 7 Cs 1.4990417 -0.0000000 0.0426038 0.0000000 1.5985235 0.0000000 -0.0820152 0.0000000 1.3773801 8 Cs 1.3733772 -0.0000000 0.1221617 0.0000000 1.5285950 0.0000000 0.0901997 0.0000000 1.6803797 9 As 3.7442535 -0.9843279 -0.9154320 1.0403244 0.4491826 2.0226598 1.4779162 1.5317111 2.4722633 10 As 4.6607406 -0.0000000 -0.6297525 0.0000000 1.8313485 0.0000000 0.2468982 0.0000000 1.1530300 11 As 0.4628639 -0.0000000 0.0751564 0.0000000 3.8390794 0.0000000 0.4921810 0.0000000 2.5257148 12 As 4.6607406 -0.0000000 0.6297525 0.0000000 1.8313485 0.0000000 -0.2468982 0.0000000 1.1530300 13 As 3.7442535 0.9843279 0.9154320 -1.0403244 0.4491826 2.0226598 -1.4779162 1.5317111 2.4722633 14 As 3.7442535 -0.9843279 -0.9154320 1.0403244 0.4491826 2.0226598 1.4779162 1.5317111 2.4722633 15 As 3.7442535 -0.9843279 0.9154320 1.0403244 0.4491826 -2.0226598 -1.4779162 -1.5317111 2.4722633 16 As 4.6607406 -0.0000000 -0.6297525 0.0000000 1.8313485 0.0000000 0.2468982 0.0000000 1.1530300 17 As 3.7442535 -0.9843279 0.9154320 1.0403244 0.4491826 -2.0226598 -1.4779162 -1.5317111 2.4722633 18 As 3.7442535 0.9843279 0.9154320 -1.0403244 0.4491826 2.0226598 -1.4779162 1.5317111 2.4722633 19 As 0.4628639 -0.0000000 -0.0751564 0.0000000 3.8390794 0.0000000 -0.4921810 0.0000000 2.5257148 20 As 4.6607406 -0.0000000 0.6297525 0.0000000 1.8313485 0.0000000 -0.2468982 0.0000000 1.1530300 21 As 0.4628639 -0.0000000 0.0751564 0.0000000 3.8390794 0.0000000 0.4921810 0.0000000 2.5257148 22 As 3.7442535 0.9843279 -0.9154320 -1.0403244 0.4491826 -2.0226598 1.4779162 -1.5317111 2.4722633 23 As 0.4628639 -0.0000000 -0.0751564 0.0000000 3.8390794 0.0000000 -0.4921810 0.0000000 2.5257148 24 As 3.7442535 0.9843279 -0.9154320 -1.0403244 0.4491826 -2.0226598 1.4779162 -1.5317111 2.4722633 25 Se -1.2382336 -0.0000000 0.3699594 0.0000000 -1.5133356 0.0000000 0.7806483 0.0000000 -3.8752503 26 Se -1.3049723 -0.4655442 -0.4825149 -0.1952857 -2.2352938 1.7371676 -0.9497046 1.1876840 -1.9050938 27 Se -3.4249371 0.3669985 -0.9464991 0.3344256 -1.3662153 -0.5484755 -0.2130203 -0.2865284 -0.9967956 28 Se -3.4249371 -0.3669985 0.9464991 -0.3344256 -1.3662153 -0.5484755 0.2130203 -0.2865284 -0.9967956 29 Se -3.4249371 -0.3669985 -0.9464991 -0.3344256 -1.3662153 0.5484755 -0.2130203 0.2865284 -0.9967956 30 Se -1.3049723 0.4655442 -0.4825149 0.1952857 -2.2352938 -1.7371676 -0.9497046 -1.1876840 -1.9050938 31 Se -3.4249371 -0.3669985 0.9464991 -0.3344256 -1.3662153 -0.5484755 0.2130203 -0.2865284 -0.9967956 32 Se -1.3049723 0.4655442 0.4825149 0.1952857 -2.2352938 1.7371676 0.9497046 1.1876840 -1.9050938 33 Se -4.7864778 -0.0000000 -0.5174211 0.0000000 -0.9795578 0.0000000 0.2415160 0.0000000 -2.0020022 34 Se -1.3049723 -0.4655442 0.4825149 -0.1952857 -2.2352938 -1.7371676 0.9497046 -1.1876840 -1.9050938 35 Se -1.2382336 -0.0000000 -0.3699594 0.0000000 -1.5133356 0.0000000 -0.7806483 0.0000000 -3.8752503 36 Se -3.4249371 0.3669985 0.9464991 0.3344256 -1.3662153 0.5484755 0.2130203 0.2865284 -0.9967956 37 Se -1.2382336 -0.0000000 -0.3699594 0.0000000 -1.5133356 0.0000000 -0.7806483 0.0000000 -3.8752503 38 Se -1.3049723 -0.4655442 -0.4825149 -0.1952857 -2.2352938 1.7371676 -0.9497046 1.1876840 -1.9050938 39 Se -1.3049723 -0.4655442 0.4825149 -0.1952857 -2.2352938 -1.7371676 0.9497046 -1.1876840 -1.9050938 40 Se -4.7864778 -0.0000000 0.5174211 0.0000000 -0.9795578 0.0000000 -0.2415160 0.0000000 -2.0020022 41 Se -4.7864778 -0.0000000 0.5174211 0.0000000 -0.9795578 0.0000000 -0.2415160 0.0000000 -2.0020022 42 Se -4.7864778 -0.0000000 -0.5174211 0.0000000 -0.9795578 0.0000000 0.2415160 0.0000000 -2.0020022 43 Se -3.4249371 -0.3669985 -0.9464991 -0.3344256 -1.3662153 0.5484755 -0.2130203 0.2865284 -0.9967956 44 Se -3.4249371 0.3669985 0.9464991 0.3344256 -1.3662153 0.5484755 0.2130203 0.2865284 -0.9967956 45 Se -1.3049723 0.4655442 -0.4825149 0.1952857 -2.2352938 -1.7371676 -0.9497046 -1.1876840 -1.9050938 46 Se -1.2382336 -0.0000000 0.3699594 0.0000000 -1.5133356 0.0000000 0.7806483 0.0000000 -3.8752503 47 Se -1.3049723 0.4655442 0.4825149 0.1952857 -2.2352938 1.7371676 0.9497046 1.1876840 -1.9050938 48 Se -3.4249371 0.3669985 -0.9464991 0.3344256 -1.3662153 -0.5484755 -0.2130203 -0.2865284 -0.9967956 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (xxx) 0.00000001 (xxx) 0.00000001 (xxx) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 3 7 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: 0.37, Number of G-points: 295, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/24) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.673 ( 0.000 0.000 0.000) 0.000 0.787 ( 0.000 0.000 0.000) 0.000 0.825 ( 0.000 0.000 0.000) 0.000 0.930 ( 0.000 0.000 0.000) 0.000 0.956 ( 0.000 0.000 0.000) 0.000 0.997 ( 0.000 0.000 0.000) 0.000 0.999 ( 0.000 0.000 0.000) 0.000 1.028 ( 0.000 0.000 0.000) 0.000 1.036 ( 0.000 0.000 0.000) 0.000 1.087 ( 0.000 0.000 0.000) 0.000 1.132 ( 0.000 0.000 0.000) 0.000 1.188 ( 0.000 0.000 0.000) 0.000 1.193 ( 0.000 0.000 0.000) 0.000 1.197 ( 0.000 0.000 0.000) 0.000 1.201 ( 0.000 0.000 0.000) 0.000 1.203 ( 0.000 0.000 0.000) 0.000 1.228 ( 0.000 0.000 0.000) 0.000 1.231 ( 0.000 0.000 0.000) 0.000 1.276 ( 0.000 0.000 0.000) 0.000 1.284 ( 0.000 0.000 0.000) 0.000 1.289 ( 0.000 0.000 0.000) 0.000 1.346 ( 0.000 0.000 0.000) 0.000 1.388 ( 0.000 0.000 0.000) 0.000 1.406 ( 0.000 0.000 0.000) 0.000 1.410 ( 0.000 0.000 0.000) 0.000 1.438 ( 0.000 0.000 0.000) 0.000 1.451 ( 0.000 0.000 0.000) 0.000 1.476 ( 0.000 0.000 0.000) 0.000 1.503 ( 0.000 0.000 0.000) 0.000 1.507 ( 0.000 0.000 0.000) 0.000 1.531 ( 0.000 0.000 0.000) 0.000 1.565 ( 0.000 0.000 0.000) 0.000 1.591 ( 0.000 0.000 0.000) 0.000 1.594 ( 0.000 0.000 0.000) 0.000 1.621 ( 0.000 0.000 0.000) 0.000 1.642 ( 0.000 0.000 0.000) 0.000 1.661 ( 0.000 0.000 0.000) 0.000 1.717 ( 0.000 0.000 0.000) 0.000 1.768 ( 0.000 0.000 0.000) 0.000 1.770 ( 0.000 0.000 0.000) 0.000 1.818 ( 0.000 0.000 0.000) 0.000 1.848 ( 0.000 0.000 0.000) 0.000 1.860 ( 0.000 0.000 0.000) 0.000 1.888 ( 0.000 0.000 0.000) 0.000 1.920 ( 0.000 0.000 0.000) 0.000 1.951 ( 0.000 0.000 0.000) 0.000 1.993 ( 0.000 0.000 0.000) 0.000 2.007 ( 0.000 0.000 0.000) 0.000 2.180 ( 0.000 0.000 0.000) 0.000 2.194 ( 0.000 0.000 0.000) 0.000 2.203 ( 0.000 0.000 0.000) 0.000 2.236 ( 0.000 0.000 0.000) 0.000 2.239 ( 0.000 0.000 0.000) 0.000 2.334 ( 0.000 0.000 0.000) 0.000 2.343 ( 0.000 0.000 0.000) 0.000 2.358 ( 0.000 0.000 0.000) 0.000 2.362 ( 0.000 0.000 0.000) 0.000 2.380 ( 0.000 0.000 0.000) 0.000 2.402 ( 0.000 0.000 0.000) 0.000 2.402 ( 0.000 0.000 0.000) 0.000 2.460 ( 0.000 0.000 0.000) 0.000 2.550 ( 0.000 0.000 0.000) 0.000 2.559 ( 0.000 0.000 0.000) 0.000 2.607 ( 0.000 0.000 0.000) 0.000 2.624 ( 0.000 0.000 0.000) 0.000 2.668 ( 0.000 0.000 0.000) 0.000 2.685 ( 0.000 0.000 0.000) 0.000 2.748 ( 0.000 0.000 0.000) 0.000 2.802 ( 0.000 0.000 0.000) 0.000 2.811 ( 0.000 0.000 0.000) 0.000 2.820 ( 0.000 0.000 0.000) 0.000 2.823 ( 0.000 0.000 0.000) 0.000 2.824 ( 0.000 0.000 0.000) 0.000 2.901 ( 0.000 0.000 0.000) 0.000 2.909 ( 0.000 0.000 0.000) 0.000 2.915 ( 0.000 0.000 0.000) 0.000 2.934 ( 0.000 0.000 0.000) 0.000 3.124 ( 0.000 0.000 0.000) 0.000 3.152 ( 0.000 0.000 0.000) 0.000 3.164 ( 0.000 0.000 0.000) 0.000 3.200 ( 0.000 0.000 0.000) 0.000 3.210 ( 0.000 0.000 0.000) 0.000 3.211 ( 0.000 0.000 0.000) 0.000 3.463 ( 0.000 0.000 0.000) 0.000 3.501 ( 0.000 0.000 0.000) 0.000 3.628 ( 0.000 0.000 0.000) 0.000 3.665 ( 0.000 0.000 0.000) 0.000 3.670 ( 0.000 0.000 0.000) 0.000 3.719 ( 0.000 0.000 0.000) 0.000 3.823 ( 0.000 0.000 0.000) 0.000 3.912 ( 0.000 0.000 0.000) 0.000 3.923 ( 0.000 0.000 0.000) 0.000 3.974 ( 0.000 0.000 0.000) 0.000 3.998 ( 0.000 0.000 0.000) 0.000 4.026 ( 0.000 0.000 0.000) 0.000 4.044 ( 0.000 0.000 0.000) 0.000 4.076 ( 0.000 0.000 0.000) 0.000 5.157 ( 0.000 0.000 0.000) 0.000 5.167 ( 0.000 0.000 0.000) 0.000 5.239 ( 0.000 0.000 0.000) 0.000 5.306 ( 0.000 0.000 0.000) 0.000 5.454 ( 0.000 0.000 0.000) 0.000 5.507 ( 0.000 0.000 0.000) 0.000 5.513 ( 0.000 0.000 0.000) 0.000 5.594 ( 0.000 0.000 0.000) 0.000 5.638 ( 0.000 0.000 0.000) 0.000 5.640 ( 0.000 0.000 0.000) 0.000 5.717 ( 0.000 0.000 0.000) 0.000 5.795 ( 0.000 0.000 0.000) 0.000 6.199 ( 0.000 0.000 0.000) 0.000 6.204 ( 0.000 0.000 0.000) 0.000 6.309 ( 0.000 0.000 0.000) 0.000 6.376 ( 0.000 0.000 0.000) 0.000 6.512 ( 0.000 0.000 0.000) 0.000 6.560 ( 0.000 0.000 0.000) 0.000 6.622 ( 0.000 0.000 0.000) 0.000 6.694 ( 0.000 0.000 0.000) 0.000 6.696 ( 0.000 0.000 0.000) 0.000 6.701 ( 0.000 0.000 0.000) 0.000 6.708 ( 0.000 0.000 0.000) 0.000 6.783 ( 0.000 0.000 0.000) 0.000 6.835 ( 0.000 0.000 0.000) 0.000 6.845 ( 0.000 0.000 0.000) 0.000 6.895 ( 0.000 0.000 0.000) 0.000 6.927 ( 0.000 0.000 0.000) 0.000 6.950 ( 0.000 0.000 0.000) 0.000 7.042 ( 0.000 0.000 0.000) 0.000 7.096 ( 0.000 0.000 0.000) 0.000 7.154 ( 0.000 0.000 0.000) 0.000 7.164 ( 0.000 0.000 0.000) 0.000 7.167 ( 0.000 0.000 0.000) 0.000 7.210 ( 0.000 0.000 0.000) 0.000 7.220 ( 0.000 0.000 0.000) 0.000 7.374 ( 0.000 0.000 0.000) 0.000 7.413 ( 0.000 0.000 0.000) 0.000 7.498 ( 0.000 0.000 0.000) 0.000 7.596 ( 0.000 0.000 0.000) 0.000 7.657 ( 0.000 0.000 0.000) 0.000 7.766 ( 0.000 0.000 0.000) 0.000 7.774 ( 0.000 0.000 0.000) 0.000 7.860 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/24) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.345 ( 13.837 0.000 0.000) 13.837 0.393 ( 16.227 0.000 0.000) 16.227 0.578 ( 22.212 0.000 0.000) 22.212 0.620 ( -9.830 0.000 0.000) 9.830 0.718 ( -7.847 0.000 0.000) 7.847 0.897 ( 1.452 0.000 0.000) 1.452 0.897 ( 6.189 0.000 0.000) 6.189 0.910 ( -0.416 0.000 0.000) 0.416 0.980 ( -6.330 0.000 0.000) 6.330 1.031 ( 4.605 0.000 0.000) 4.605 1.065 ( 2.679 0.000 0.000) 2.679 1.067 ( -7.632 0.000 0.000) 7.632 1.102 ( 0.387 0.000 0.000) 0.387 1.112 ( 1.169 0.000 0.000) 1.169 1.122 ( -1.165 0.000 0.000) 1.165 1.159 ( -1.908 0.000 0.000) 1.908 1.161 ( -5.208 0.000 0.000) 5.208 1.161 ( -2.993 0.000 0.000) 2.993 1.211 ( 0.832 0.000 0.000) 0.832 1.232 ( 0.311 0.000 0.000) 0.311 1.233 ( 0.160 0.000 0.000) 0.160 1.250 ( -1.587 0.000 0.000) 1.587 1.286 ( -0.115 0.000 0.000) 0.115 1.299 ( 0.230 0.000 0.000) 0.230 1.309 ( 0.817 0.000 0.000) 0.817 1.356 ( -2.607 0.000 0.000) 2.607 1.385 ( -0.844 0.000 0.000) 0.844 1.391 ( -1.156 0.000 0.000) 1.156 1.391 ( -0.353 0.000 0.000) 0.353 1.408 ( -1.664 0.000 0.000) 1.664 1.519 ( 0.717 0.000 0.000) 0.717 1.531 ( -0.272 0.000 0.000) 0.272 1.546 ( 3.132 0.000 0.000) 3.132 1.568 ( 1.815 0.000 0.000) 1.815 1.601 ( 2.045 0.000 0.000) 2.045 1.608 ( 1.050 0.000 0.000) 1.050 1.612 ( 0.544 0.000 0.000) 0.544 1.621 ( 0.721 0.000 0.000) 0.721 1.629 ( -0.483 0.000 0.000) 0.483 1.676 ( -4.103 0.000 0.000) 4.103 1.710 ( 3.160 0.000 0.000) 3.160 1.756 ( -1.153 0.000 0.000) 1.153 1.838 ( -0.130 0.000 0.000) 0.130 1.864 ( -1.709 0.000 0.000) 1.709 1.877 ( 4.055 0.000 0.000) 4.055 1.908 ( 2.626 0.000 0.000) 2.626 1.941 ( 1.376 0.000 0.000) 1.376 1.956 ( 0.964 0.000 0.000) 0.964 1.970 ( 9.393 0.000 0.000) 9.393 1.974 ( -1.378 0.000 0.000) 1.378 1.999 ( -1.359 0.000 0.000) 1.359 2.138 ( -4.053 0.000 0.000) 4.053 2.236 ( 2.596 0.000 0.000) 2.596 2.247 ( 3.446 0.000 0.000) 3.446 2.281 ( 3.245 0.000 0.000) 3.245 2.282 ( 3.067 0.000 0.000) 3.067 2.307 ( -2.574 0.000 0.000) 2.574 2.333 ( -2.996 0.000 0.000) 2.996 2.333 ( -1.310 0.000 0.000) 1.310 2.356 ( -2.893 0.000 0.000) 2.893 2.371 ( 2.734 0.000 0.000) 2.734 2.377 ( 0.303 0.000 0.000) 0.303 2.416 ( -2.880 0.000 0.000) 2.880 2.505 ( 2.725 0.000 0.000) 2.725 2.511 ( -7.060 0.000 0.000) 7.060 2.575 ( 1.082 0.000 0.000) 1.082 2.597 ( -0.692 0.000 0.000) 0.692 2.643 ( 1.028 0.000 0.000) 1.028 2.653 ( -5.376 0.000 0.000) 5.376 2.662 ( -0.548 0.000 0.000) 0.548 2.677 ( -0.735 0.000 0.000) 0.735 2.691 ( -6.862 0.000 0.000) 6.862 2.794 ( -0.643 0.000 0.000) 0.643 2.797 ( -1.779 0.000 0.000) 1.779 2.833 ( 0.850 0.000 0.000) 0.850 2.838 ( 0.694 0.000 0.000) 0.694 2.862 ( 1.683 0.000 0.000) 1.683 2.897 ( -1.043 0.000 0.000) 1.043 2.898 ( 0.095 0.000 0.000) 0.095 2.918 ( -1.220 0.000 0.000) 1.220 3.164 ( 0.958 0.000 0.000) 0.958 3.188 ( -0.932 0.000 0.000) 0.932 3.233 ( 3.979 0.000 0.000) 3.979 3.246 ( 5.372 0.000 0.000) 5.372 3.298 ( -2.641 0.000 0.000) 2.641 3.301 ( 7.598 0.000 0.000) 7.598 3.392 ( -5.388 0.000 0.000) 5.388 3.454 ( -5.120 0.000 0.000) 5.120 3.688 ( 1.197 0.000 0.000) 1.197 3.691 ( 1.229 0.000 0.000) 1.229 3.750 ( 0.617 0.000 0.000) 0.617 3.751 ( 1.062 0.000 0.000) 1.062 3.841 ( 1.884 0.000 0.000) 1.884 3.895 ( -2.186 0.000 0.000) 2.186 3.944 ( 2.507 0.000 0.000) 2.507 3.987 ( 0.973 0.000 0.000) 0.973 4.003 ( -2.046 0.000 0.000) 2.046 4.012 ( -1.038 0.000 0.000) 1.038 4.052 ( 0.661 0.000 0.000) 0.661 4.068 ( -0.615 0.000 0.000) 0.615 5.164 ( 0.401 0.000 0.000) 0.401 5.168 ( 0.021 0.000 0.000) 0.021 5.262 ( 1.643 0.000 0.000) 1.643 5.295 ( -1.013 0.000 0.000) 1.013 5.533 ( 4.891 0.000 0.000) 4.891 5.539 ( 2.199 0.000 0.000) 2.199 5.594 ( -0.524 0.000 0.000) 0.524 5.602 ( -2.721 0.000 0.000) 2.721 5.654 ( 1.241 0.000 0.000) 1.241 5.692 ( -1.810 0.000 0.000) 1.810 5.832 ( 4.156 0.000 0.000) 4.156 6.009 ( -9.693 0.000 0.000) 9.693 6.274 ( 1.031 0.000 0.000) 1.031 6.278 ( 0.363 0.000 0.000) 0.363 6.333 ( 1.305 0.000 0.000) 1.305 6.360 ( -1.203 0.000 0.000) 1.203 6.540 ( 2.411 0.000 0.000) 2.411 6.602 ( 3.795 0.000 0.000) 3.795 6.619 ( -4.219 0.000 0.000) 4.219 6.634 ( 1.099 0.000 0.000) 1.099 6.673 ( -2.085 0.000 0.000) 2.085 6.712 ( -4.815 0.000 0.000) 4.815 6.726 ( 2.459 0.000 0.000) 2.459 6.795 ( -3.245 0.000 0.000) 3.245 6.886 ( 1.191 0.000 0.000) 1.191 6.914 ( -1.045 0.000 0.000) 1.045 6.933 ( 5.763 0.000 0.000) 5.763 6.949 ( 3.016 0.000 0.000) 3.016 7.014 ( -2.308 0.000 0.000) 2.308 7.017 ( 4.669 0.000 0.000) 4.669 7.049 ( -3.868 0.000 0.000) 3.868 7.120 ( -3.610 0.000 0.000) 3.610 7.157 ( 0.386 0.000 0.000) 0.386 7.175 ( -1.209 0.000 0.000) 1.209 7.262 ( 1.752 0.000 0.000) 1.752 7.278 ( 1.055 0.000 0.000) 1.055 7.351 ( -0.418 0.000 0.000) 0.418 7.382 ( -2.148 0.000 0.000) 2.148 7.578 ( 5.360 0.000 0.000) 5.360 7.626 ( 1.873 0.000 0.000) 1.873 7.656 ( -0.484 0.000 0.000) 0.484 7.704 ( -4.824 0.000 0.000) 4.824 7.790 ( 1.442 0.000 0.000) 1.442 7.834 ( -1.962 0.000 0.000) 1.962 ======================= Grid point 3 (3/24) ======================= q-point: ( 0.00 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.230 ( 0.000 12.287 0.000) 12.287 0.328 ( 0.000 16.476 0.000) 16.476 0.522 ( 0.000 26.174 0.000) 26.174 0.688 ( 0.000 1.857 0.000) 1.857 0.840 ( 0.000 4.200 0.000) 4.200 0.924 ( 0.000 7.536 0.000) 7.536 0.942 ( 0.000 -0.833 0.000) 0.833 0.970 ( 0.000 1.017 0.000) 1.017 0.992 ( 0.000 0.137 0.000) 0.137 1.036 ( 0.000 3.148 0.000) 3.148 1.047 ( 0.000 1.609 0.000) 1.609 1.052 ( 0.000 0.538 0.000) 0.538 1.116 ( 0.000 3.086 0.000) 3.086 1.123 ( 0.000 -0.392 0.000) 0.392 1.175 ( 0.000 -0.211 0.000) 0.211 1.186 ( 0.000 0.360 0.000) 0.360 1.191 ( 0.000 3.723 0.000) 3.723 1.211 ( 0.000 -0.245 0.000) 0.245 1.227 ( 0.000 1.127 0.000) 1.127 1.242 ( 0.000 2.902 0.000) 2.902 1.294 ( 0.000 2.789 0.000) 2.789 1.318 ( 0.000 1.435 0.000) 1.435 1.321 ( 0.000 5.675 0.000) 5.675 1.340 ( 0.000 1.959 0.000) 1.959 1.355 ( 0.000 3.933 0.000) 3.933 1.384 ( 0.000 -2.220 0.000) 2.220 1.387 ( 0.000 -0.169 0.000) 0.169 1.407 ( 0.000 -0.904 0.000) 0.904 1.419 ( 0.000 -3.877 0.000) 3.877 1.431 ( 0.000 0.344 0.000) 0.344 1.472 ( 0.000 -1.002 0.000) 1.002 1.479 ( 0.000 2.970 0.000) 2.970 1.555 ( 0.000 2.144 0.000) 2.144 1.560 ( 0.000 0.889 0.000) 0.889 1.567 ( 0.000 0.892 0.000) 0.892 1.611 ( 0.000 0.876 0.000) 0.876 1.613 ( 0.000 3.908 0.000) 3.908 1.656 ( 0.000 4.403 0.000) 4.403 1.679 ( 0.000 2.869 0.000) 2.869 1.721 ( 0.000 0.954 0.000) 0.954 1.729 ( 0.000 5.678 0.000) 5.678 1.775 ( 0.000 -0.433 0.000) 0.433 1.794 ( 0.000 2.818 0.000) 2.818 1.823 ( 0.000 0.890 0.000) 0.890 1.824 ( 0.000 -2.138 0.000) 2.138 1.844 ( 0.000 -0.217 0.000) 0.217 1.933 ( 0.000 1.452 0.000) 1.452 1.933 ( 0.000 -0.230 0.000) 0.230 1.993 ( 0.000 5.829 0.000) 5.829 2.037 ( 0.000 2.909 0.000) 2.909 2.050 ( 0.000 4.108 0.000) 4.108 2.170 ( 0.000 -0.937 0.000) 0.937 2.185 ( 0.000 -0.660 0.000) 0.660 2.202 ( 0.000 -0.198 0.000) 0.198 2.219 ( 0.000 -1.463 0.000) 1.463 2.241 ( 0.000 0.069 0.000) 0.069 2.335 ( 0.000 -0.805 0.000) 0.805 2.339 ( 0.000 0.231 0.000) 0.231 2.343 ( 0.000 -1.283 0.000) 1.283 2.385 ( 0.000 -1.830 0.000) 1.830 2.385 ( 0.000 0.882 0.000) 0.882 2.398 ( 0.000 -0.605 0.000) 0.605 2.411 ( 0.000 -1.594 0.000) 1.594 2.483 ( 0.000 0.376 0.000) 0.376 2.545 ( 0.000 -0.352 0.000) 0.352 2.551 ( 0.000 -0.987 0.000) 0.987 2.615 ( 0.000 0.893 0.000) 0.893 2.650 ( 0.000 0.409 0.000) 0.409 2.676 ( 0.000 0.468 0.000) 0.468 2.700 ( 0.000 1.402 0.000) 1.402 2.721 ( 0.000 -2.663 0.000) 2.663 2.766 ( 0.000 -3.313 0.000) 3.313 2.796 ( 0.000 -1.361 0.000) 1.361 2.808 ( 0.000 -1.491 0.000) 1.491 2.825 ( 0.000 -0.450 0.000) 0.450 2.826 ( 0.000 0.148 0.000) 0.148 2.889 ( 0.000 -0.866 0.000) 0.866 2.892 ( 0.000 -1.661 0.000) 1.661 2.906 ( 0.000 -2.401 0.000) 2.401 2.910 ( 0.000 -0.455 0.000) 0.455 3.119 ( 0.000 -0.564 0.000) 0.564 3.162 ( 0.000 -0.649 0.000) 0.649 3.218 ( 0.000 0.722 0.000) 0.722 3.221 ( 0.000 1.956 0.000) 1.956 3.225 ( 0.000 1.697 0.000) 1.697 3.298 ( 0.000 0.095 0.000) 0.095 3.453 ( 0.000 -0.980 0.000) 0.980 3.490 ( 0.000 -1.101 0.000) 1.101 3.609 ( 0.000 -1.773 0.000) 1.773 3.652 ( 0.000 -1.346 0.000) 1.346 3.661 ( 0.000 -0.903 0.000) 0.903 3.705 ( 0.000 -1.419 0.000) 1.419 3.797 ( 0.000 -2.272 0.000) 2.272 3.872 ( 0.000 -3.230 0.000) 3.230 3.878 ( 0.000 -3.146 0.000) 3.146 3.946 ( 0.000 -3.807 0.000) 3.807 4.026 ( 0.000 3.364 0.000) 3.364 4.048 ( 0.000 1.910 0.000) 1.910 4.080 ( 0.000 2.309 0.000) 2.309 4.091 ( 0.000 1.231 0.000) 1.231 5.194 ( 0.000 3.741 0.000) 3.741 5.249 ( 0.000 1.114 0.000) 1.114 5.320 ( 0.000 1.084 0.000) 1.084 5.398 ( 0.000 -2.032 0.000) 2.032 5.471 ( 0.000 1.225 0.000) 1.225 5.505 ( 0.000 -0.133 0.000) 0.133 5.512 ( 0.000 -0.678 0.000) 0.678 5.615 ( 0.000 2.616 0.000) 2.616 5.638 ( 0.000 -0.298 0.000) 0.298 5.717 ( 0.000 -0.051 0.000) 0.051 5.775 ( 0.000 -0.346 0.000) 0.346 5.798 ( 0.000 1.652 0.000) 1.652 6.172 ( 0.000 -3.287 0.000) 3.287 6.183 ( 0.000 -1.455 0.000) 1.455 6.282 ( 0.000 -2.605 0.000) 2.605 6.337 ( 0.000 -3.838 0.000) 3.838 6.542 ( 0.000 -1.652 0.000) 1.652 6.635 ( 0.000 0.346 0.000) 0.346 6.642 ( 0.000 -2.767 0.000) 2.767 6.701 ( 0.000 0.596 0.000) 0.596 6.717 ( 0.000 0.548 0.000) 0.548 6.740 ( 0.000 -1.876 0.000) 1.876 6.754 ( 0.000 -1.618 0.000) 1.618 6.759 ( 0.000 -2.446 0.000) 2.446 6.821 ( 0.000 -1.836 0.000) 1.836 6.840 ( 0.000 -0.123 0.000) 0.123 6.885 ( 0.000 -4.458 0.000) 4.458 6.890 ( 0.000 0.218 0.000) 0.218 6.990 ( 0.000 3.813 0.000) 3.813 7.070 ( 0.000 -2.153 0.000) 2.153 7.083 ( 0.000 2.179 0.000) 2.179 7.150 ( 0.000 -0.054 0.000) 0.054 7.169 ( 0.000 -0.074 0.000) 0.074 7.181 ( 0.000 0.856 0.000) 0.856 7.228 ( 0.000 0.911 0.000) 0.911 7.229 ( 0.000 1.893 0.000) 1.893 7.378 ( 0.000 0.529 0.000) 0.529 7.400 ( 0.000 -1.276 0.000) 1.276 7.492 ( 0.000 -0.563 0.000) 0.563 7.574 ( 0.000 -2.133 0.000) 2.133 7.646 ( 0.000 -1.112 0.000) 1.112 7.750 ( 0.000 -2.419 0.000) 2.419 7.756 ( 0.000 -0.885 0.000) 0.885 7.847 ( 0.000 -1.256 0.000) 1.256 ======================= Grid point 4 (4/24) ======================= q-point: ( 0.33 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.468 ( 12.188 8.052 0.000) 14.607 0.491 ( 11.047 8.913 0.000) 14.194 0.716 ( -8.407 7.732 0.000) 11.422 0.725 ( -0.436 6.093 0.000) 6.109 0.742 ( 10.924 11.421 0.000) 15.804 0.895 ( 2.129 1.356 0.000) 2.524 0.930 ( -0.251 1.682 0.000) 1.701 0.967 ( 1.832 2.863 0.000) 3.399 1.026 ( -0.978 2.560 0.000) 2.740 1.044 ( 2.739 -1.025 0.000) 2.924 1.048 ( -6.934 0.134 0.000) 6.935 1.088 ( 1.659 0.336 0.000) 1.693 1.107 ( 0.880 -0.447 0.000) 0.988 1.125 ( 0.514 2.261 0.000) 2.319 1.132 ( -3.361 2.331 0.000) 4.090 1.158 ( -0.154 5.733 0.000) 5.735 1.183 ( -2.254 0.385 0.000) 2.286 1.205 ( 0.861 2.361 0.000) 2.513 1.219 ( -1.762 4.952 0.000) 5.256 1.239 ( -2.597 0.301 0.000) 2.614 1.267 ( 0.023 1.149 0.000) 1.149 1.282 ( -0.807 0.391 0.000) 0.897 1.300 ( -1.203 2.410 0.000) 2.693 1.305 ( -1.018 2.945 0.000) 3.116 1.362 ( 0.373 4.132 0.000) 4.149 1.372 ( -0.709 1.829 0.000) 1.962 1.382 ( 0.230 0.889 0.000) 0.918 1.395 ( -0.587 0.158 0.000) 0.608 1.430 ( -1.102 2.298 0.000) 2.549 1.434 ( -0.788 1.400 0.000) 1.607 1.482 ( 2.170 -3.164 0.000) 3.837 1.505 ( 2.331 -2.892 0.000) 3.714 1.571 ( 0.299 2.390 0.000) 2.409 1.575 ( -0.494 2.345 0.000) 2.397 1.597 ( 0.376 0.071 0.000) 0.383 1.604 ( 2.019 1.953 0.000) 2.809 1.619 ( -0.004 1.280 0.000) 1.280 1.648 ( 0.470 1.402 0.000) 1.479 1.692 ( -0.368 5.058 0.000) 5.072 1.705 ( -2.729 3.048 0.000) 4.092 1.729 ( 1.437 1.944 0.000) 2.417 1.762 ( -1.011 -0.359 0.000) 1.072 1.819 ( 1.705 -1.515 0.000) 2.280 1.834 ( 0.119 -0.223 0.000) 0.253 1.900 ( 2.994 -0.765 0.000) 3.090 1.909 ( 1.168 0.267 0.000) 1.198 1.955 ( 2.603 1.450 0.000) 2.980 1.966 ( 5.811 1.324 0.000) 5.960 1.998 ( 0.347 4.563 0.000) 4.576 2.034 ( 0.488 3.333 0.000) 3.368 2.038 ( -0.878 4.256 0.000) 4.346 2.135 ( -3.793 -0.075 0.000) 3.794 2.218 ( 2.792 -1.092 0.000) 2.998 2.237 ( 2.511 -0.861 0.000) 2.654 2.263 ( 2.504 -1.005 0.000) 2.698 2.274 ( 2.681 -0.489 0.000) 2.725 2.304 ( -2.394 -0.785 0.000) 2.519 2.336 ( -0.233 0.988 0.000) 1.015 2.344 ( -1.911 -1.293 0.000) 2.308 2.354 ( -1.390 0.691 0.000) 1.552 2.383 ( 1.233 0.989 0.000) 1.580 2.384 ( 0.278 0.309 0.000) 0.415 2.417 ( -2.287 -0.231 0.000) 2.299 2.468 ( 3.523 -2.453 0.000) 4.293 2.518 ( -6.636 0.780 0.000) 6.682 2.568 ( 1.250 -1.045 0.000) 1.629 2.605 ( -1.963 0.175 0.000) 1.971 2.623 ( -4.437 -1.524 0.000) 4.691 2.640 ( 0.476 -0.133 0.000) 0.494 2.666 ( -5.423 -1.005 0.000) 5.515 2.692 ( -0.334 1.238 0.000) 1.283 2.702 ( -2.560 0.974 0.000) 2.739 2.757 ( -0.580 -3.235 0.000) 3.286 2.761 ( -2.487 -2.918 0.000) 3.834 2.827 ( 1.097 -1.410 0.000) 1.787 2.843 ( 0.759 -0.008 0.000) 0.759 2.854 ( 1.079 -0.260 0.000) 1.109 2.862 ( -0.718 -2.730 0.000) 2.823 2.896 ( -0.622 -2.130 0.000) 2.219 2.900 ( -0.551 -0.412 0.000) 0.688 3.181 ( 0.058 1.523 0.000) 1.524 3.195 ( -0.456 0.697 0.000) 0.833 3.236 ( 6.476 -0.559 0.000) 6.500 3.256 ( 1.946 1.629 0.000) 2.538 3.294 ( 6.973 -0.743 0.000) 7.012 3.302 ( -1.663 0.396 0.000) 1.709 3.381 ( -5.270 -1.103 0.000) 5.384 3.438 ( -4.929 -1.631 0.000) 5.192 3.678 ( 1.147 -0.934 0.000) 1.479 3.679 ( 1.343 -1.272 0.000) 1.850 3.706 ( 2.932 -3.352 0.000) 4.453 3.735 ( 0.572 -1.579 0.000) 1.679 3.809 ( 1.559 -2.684 0.000) 3.104 3.852 ( -1.588 -3.039 0.000) 3.429 3.909 ( 2.365 -3.179 0.000) 3.962 3.955 ( -0.827 -3.765 0.000) 3.855 4.026 ( 0.267 2.844 0.000) 2.857 4.039 ( -0.652 2.196 0.000) 2.290 4.081 ( 0.077 2.011 0.000) 2.013 4.087 ( -0.317 1.476 0.000) 1.510 5.209 ( 1.097 4.442 0.000) 4.575 5.243 ( -2.415 6.078 0.000) 6.540 5.275 ( 1.823 1.302 0.000) 2.240 5.313 ( -1.214 1.657 0.000) 2.054 5.508 ( 3.106 -2.085 0.000) 3.741 5.523 ( 0.781 -1.634 0.000) 1.811 5.623 ( 0.467 2.993 0.000) 3.029 5.627 ( 0.095 1.805 0.000) 1.807 5.652 ( 1.242 -0.260 0.000) 1.269 5.690 ( -1.774 -0.193 0.000) 1.785 5.818 ( 4.012 -1.356 0.000) 4.235 5.993 ( -9.521 -1.623 0.000) 9.658 6.088 ( 11.026 -11.869 0.000) 16.200 6.220 ( -1.677 -4.940 0.000) 5.216 6.301 ( 1.092 -3.091 0.000) 3.279 6.324 ( -0.934 -3.571 0.000) 3.691 6.579 ( 2.829 -1.951 0.000) 3.437 6.591 ( -1.865 1.257 0.000) 2.249 6.611 ( -1.846 -1.438 0.000) 2.340 6.661 ( -0.299 2.161 0.000) 2.182 6.665 ( -0.467 -0.680 0.000) 0.825 6.691 ( -4.697 -2.094 0.000) 5.143 6.742 ( 0.483 0.916 0.000) 1.035 6.784 ( -2.596 -1.252 0.000) 2.882 6.842 ( 3.423 -3.138 0.000) 4.643 6.865 ( 0.815 -1.136 0.000) 1.398 6.927 ( 2.021 -1.316 0.000) 2.412 6.934 ( 2.187 -3.751 0.000) 4.342 6.997 ( 1.168 2.866 0.000) 3.095 7.051 ( -2.449 -0.464 0.000) 2.493 7.074 ( 0.110 1.664 0.000) 1.667 7.118 ( -2.627 -0.553 0.000) 2.685 7.164 ( 0.358 0.613 0.000) 0.710 7.184 ( -1.393 1.045 0.000) 1.741 7.259 ( 3.655 -1.100 0.000) 3.817 7.279 ( 1.700 1.763 0.000) 2.449 7.346 ( -1.508 0.307 0.000) 1.539 7.361 ( -2.515 -1.888 0.000) 3.145 7.569 ( 5.248 -0.826 0.000) 5.312 7.608 ( 1.956 -1.874 0.000) 2.709 7.643 ( -0.523 -1.195 0.000) 1.304 7.697 ( -4.632 -0.618 0.000) 4.673 7.769 ( 1.724 -2.018 0.000) 2.654 7.820 ( -2.135 -1.462 0.000) 2.588 ======================= Grid point 6 (5/24) ======================= q-point: ( 0.00 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.471 ( 0.000 12.681 0.000) 12.681 0.621 ( 0.000 13.822 0.000) 13.822 0.733 ( 0.000 3.526 0.000) 3.526 0.918 ( 0.000 4.048 0.000) 4.048 0.924 ( 0.000 -0.394 0.000) 0.394 0.980 ( 0.000 1.680 0.000) 1.680 0.986 ( 0.000 -0.714 0.000) 0.714 1.000 ( 0.000 19.769 0.000) 19.769 1.000 ( 0.000 0.749 0.000) 0.749 1.037 ( 0.000 -1.854 0.000) 1.854 1.080 ( 0.000 1.894 0.000) 1.894 1.084 ( 0.000 2.890 0.000) 2.890 1.126 ( 0.000 0.355 0.000) 0.355 1.142 ( 0.000 -3.395 0.000) 3.395 1.151 ( 0.000 -1.136 0.000) 1.136 1.189 ( 0.000 -4.410 0.000) 4.410 1.208 ( 0.000 2.338 0.000) 2.338 1.287 ( 0.000 5.013 0.000) 5.013 1.300 ( 0.000 -1.708 0.000) 1.708 1.306 ( 0.000 -2.447 0.000) 2.447 1.314 ( 0.000 4.624 0.000) 4.624 1.328 ( 0.000 3.397 0.000) 3.397 1.334 ( 0.000 -3.111 0.000) 3.111 1.362 ( 0.000 -3.227 0.000) 3.227 1.382 ( 0.000 0.841 0.000) 0.841 1.394 ( 0.000 1.486 0.000) 1.486 1.410 ( 0.000 4.177 0.000) 4.177 1.445 ( 0.000 8.580 0.000) 8.580 1.448 ( 0.000 4.008 0.000) 4.008 1.471 ( 0.000 8.083 0.000) 8.083 1.550 ( 0.000 3.267 0.000) 3.267 1.556 ( 0.000 7.699 0.000) 7.699 1.567 ( 0.000 0.307 0.000) 0.307 1.569 ( 0.000 -0.106 0.000) 0.106 1.623 ( 0.000 4.715 0.000) 4.715 1.626 ( 0.000 1.205 0.000) 1.205 1.706 ( 0.000 4.434 0.000) 4.434 1.718 ( 0.000 1.154 0.000) 1.154 1.734 ( 0.000 -3.513 0.000) 3.513 1.752 ( 0.000 3.907 0.000) 3.907 1.766 ( 0.000 3.685 0.000) 3.685 1.779 ( 0.000 -1.268 0.000) 1.268 1.839 ( 0.000 0.487 0.000) 0.487 1.861 ( 0.000 6.297 0.000) 6.297 1.867 ( 0.000 3.628 0.000) 3.628 1.886 ( 0.000 5.493 0.000) 5.493 1.949 ( 0.000 1.577 0.000) 1.577 1.960 ( 0.000 0.294 0.000) 0.294 2.100 ( 0.000 4.647 0.000) 4.647 2.102 ( 0.000 3.351 0.000) 3.351 2.123 ( 0.000 3.071 0.000) 3.071 2.150 ( 0.000 -1.035 0.000) 1.035 2.178 ( 0.000 0.094 0.000) 0.094 2.193 ( 0.000 -0.670 0.000) 0.670 2.195 ( 0.000 -0.613 0.000) 0.613 2.243 ( 0.000 0.281 0.000) 0.281 2.310 ( 0.000 -1.880 0.000) 1.880 2.324 ( 0.000 -0.560 0.000) 0.560 2.329 ( 0.000 -3.750 0.000) 3.750 2.330 ( 0.000 -1.030 0.000) 1.030 2.372 ( 0.000 -2.353 0.000) 2.353 2.377 ( 0.000 -1.481 0.000) 1.481 2.421 ( 0.000 2.184 0.000) 2.184 2.492 ( 0.000 0.690 0.000) 0.690 2.515 ( 0.000 -2.810 0.000) 2.810 2.542 ( 0.000 0.177 0.000) 0.177 2.639 ( 0.000 1.202 0.000) 1.202 2.659 ( 0.000 -3.288 0.000) 3.288 2.663 ( 0.000 0.823 0.000) 0.823 2.676 ( 0.000 -0.426 0.000) 0.426 2.683 ( 0.000 -4.734 0.000) 4.734 2.732 ( 0.000 1.837 0.000) 1.837 2.752 ( 0.000 -3.149 0.000) 3.149 2.779 ( 0.000 -1.171 0.000) 1.171 2.808 ( 0.000 -0.998 0.000) 0.998 2.822 ( 0.000 -0.503 0.000) 0.503 2.854 ( 0.000 -1.913 0.000) 1.913 2.870 ( 0.000 -0.896 0.000) 0.896 2.874 ( 0.000 -0.978 0.000) 0.978 2.899 ( 0.000 -0.661 0.000) 0.661 3.105 ( 0.000 -0.791 0.000) 0.791 3.137 ( 0.000 -1.673 0.000) 1.673 3.238 ( 0.000 1.302 0.000) 1.302 3.261 ( 0.000 1.886 0.000) 1.886 3.263 ( 0.000 1.817 0.000) 1.817 3.297 ( 0.000 -0.299 0.000) 0.299 3.430 ( 0.000 -1.279 0.000) 1.279 3.460 ( 0.000 -1.953 0.000) 1.953 3.572 ( 0.000 -1.732 0.000) 1.732 3.617 ( 0.000 -2.120 0.000) 2.120 3.640 ( 0.000 -1.092 0.000) 1.092 3.670 ( 0.000 -1.972 0.000) 1.972 3.754 ( 0.000 -1.778 0.000) 1.778 3.810 ( 0.000 -3.517 0.000) 3.517 3.820 ( 0.000 -2.063 0.000) 2.063 3.873 ( 0.000 -3.531 0.000) 3.531 4.084 ( 0.000 2.619 0.000) 2.619 4.085 ( 0.000 1.721 0.000) 1.721 4.112 ( 0.000 0.819 0.000) 0.819 4.118 ( 0.000 1.508 0.000) 1.508 5.280 ( 0.000 1.996 0.000) 1.996 5.289 ( 0.000 5.519 0.000) 5.519 5.333 ( 0.000 0.044 0.000) 0.044 5.358 ( 0.000 -1.906 0.000) 1.906 5.484 ( 0.000 -1.722 0.000) 1.722 5.494 ( 0.000 1.058 0.000) 1.058 5.506 ( 0.000 0.321 0.000) 0.321 5.622 ( 0.000 -1.532 0.000) 1.532 5.697 ( 0.000 5.589 0.000) 5.589 5.715 ( 0.000 -0.061 0.000) 0.061 5.752 ( 0.000 -1.432 0.000) 1.432 5.862 ( 0.000 4.614 0.000) 4.614 6.081 ( 0.000 -6.016 0.000) 6.016 6.152 ( 0.000 -1.533 0.000) 1.533 6.220 ( 0.000 -3.547 0.000) 3.547 6.238 ( 0.000 -6.317 0.000) 6.317 6.507 ( 0.000 -1.736 0.000) 1.736 6.584 ( 0.000 -3.545 0.000) 3.545 6.619 ( 0.000 -1.319 0.000) 1.319 6.646 ( 0.000 -3.483 0.000) 3.483 6.696 ( 0.000 -3.748 0.000) 3.748 6.704 ( 0.000 -2.321 0.000) 2.321 6.715 ( 0.000 -0.079 0.000) 0.079 6.771 ( 0.000 -2.850 0.000) 2.850 6.794 ( 0.000 2.074 0.000) 2.074 6.828 ( 0.000 -0.982 0.000) 0.982 6.873 ( 0.000 4.092 0.000) 4.092 6.911 ( 0.000 1.683 0.000) 1.683 7.028 ( 0.000 -2.093 0.000) 2.093 7.048 ( 0.000 2.223 0.000) 2.223 7.104 ( 0.000 0.202 0.000) 0.202 7.143 ( 0.000 -1.767 0.000) 1.767 7.161 ( 0.000 0.140 0.000) 0.140 7.190 ( 0.000 0.047 0.000) 0.047 7.253 ( 0.000 1.508 0.000) 1.508 7.277 ( 0.000 2.810 0.000) 2.810 7.372 ( 0.000 -1.273 0.000) 1.273 7.397 ( 0.000 1.527 0.000) 1.527 7.479 ( 0.000 -0.695 0.000) 0.695 7.521 ( 0.000 -3.303 0.000) 3.303 7.619 ( 0.000 -1.510 0.000) 1.510 7.689 ( 0.000 -3.701 0.000) 3.701 7.741 ( 0.000 -0.426 0.000) 0.426 7.815 ( 0.000 -2.010 0.000) 2.010 ======================= Grid point 7 (6/24) ======================= q-point: ( 0.33 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.632 ( 10.240 9.382 0.000) 13.888 0.684 ( 4.639 10.349 0.000) 11.341 0.783 ( 0.139 3.870 0.000) 3.873 0.861 ( -6.741 7.385 0.000) 9.999 0.928 ( 0.556 2.925 0.000) 2.977 0.947 ( -0.888 0.886 0.000) 1.254 0.988 ( 1.167 -0.207 0.000) 1.185 1.010 ( 0.494 -1.576 0.000) 1.651 1.017 ( -0.358 -0.955 0.000) 1.019 1.051 ( -4.204 -1.316 0.000) 4.405 1.081 ( 4.424 7.431 0.000) 8.649 1.104 ( 0.761 0.537 0.000) 0.931 1.110 ( 4.027 8.831 0.000) 9.706 1.146 ( 1.463 -0.351 0.000) 1.505 1.173 ( -0.171 -0.780 0.000) 0.799 1.209 ( -0.991 2.411 0.000) 2.607 1.228 ( 3.012 -1.329 0.000) 3.292 1.234 ( -1.187 0.292 0.000) 1.222 1.265 ( -2.481 0.075 0.000) 2.482 1.308 ( -0.183 3.029 0.000) 3.034 1.317 ( -0.234 -0.315 0.000) 0.393 1.319 ( -1.491 3.001 0.000) 3.351 1.354 ( -0.889 1.818 0.000) 2.024 1.360 ( -0.186 0.553 0.000) 0.583 1.378 ( 0.018 -0.925 0.000) 0.925 1.386 ( -0.308 1.881 0.000) 1.906 1.418 ( 1.666 1.539 0.000) 2.269 1.441 ( -0.390 5.905 0.000) 5.918 1.468 ( 0.036 7.847 0.000) 7.847 1.487 ( -0.975 5.678 0.000) 5.761 1.508 ( -0.923 4.824 0.000) 4.912 1.518 ( -2.032 3.120 0.000) 3.723 1.588 ( 0.041 0.250 0.000) 0.253 1.594 ( 1.392 1.605 0.000) 2.124 1.634 ( 2.859 1.474 0.000) 3.217 1.659 ( 1.263 2.459 0.000) 2.765 1.684 ( -1.094 2.306 0.000) 2.552 1.686 ( -1.564 2.403 0.000) 2.867 1.747 ( 0.748 0.914 0.000) 1.181 1.759 ( -0.707 3.256 0.000) 3.332 1.776 ( -0.194 2.816 0.000) 2.823 1.803 ( -2.225 3.582 0.000) 4.217 1.815 ( 2.682 1.717 0.000) 3.184 1.847 ( -0.241 2.791 0.000) 2.801 1.903 ( 3.410 1.726 0.000) 3.822 1.923 ( 1.165 1.016 0.000) 1.546 1.985 ( 2.051 0.511 0.000) 2.114 1.992 ( 1.990 1.879 0.000) 2.737 2.092 ( 0.269 3.477 0.000) 3.487 2.104 ( 0.292 3.912 0.000) 3.923 2.111 ( -0.616 2.821 0.000) 2.887 2.140 ( -1.695 0.491 0.000) 1.765 2.208 ( 2.636 0.057 0.000) 2.636 2.218 ( 1.847 -1.056 0.000) 2.127 2.251 ( 2.549 -0.465 0.000) 2.591 2.268 ( 1.730 -0.197 0.000) 1.741 2.293 ( -1.442 0.123 0.000) 1.447 2.306 ( -0.428 -2.262 0.000) 2.302 2.350 ( 0.169 -1.054 0.000) 1.068 2.358 ( 1.160 0.761 0.000) 1.388 2.380 ( 2.833 -2.173 0.000) 3.571 2.388 ( -1.390 0.272 0.000) 1.417 2.400 ( 1.912 -0.620 0.000) 2.010 2.452 ( -1.104 0.661 0.000) 1.287 2.527 ( 0.320 -2.874 0.000) 2.892 2.538 ( -6.342 0.654 0.000) 6.376 2.589 ( -4.071 -2.478 0.000) 4.766 2.593 ( -3.662 -1.672 0.000) 4.026 2.637 ( -3.988 -1.153 0.000) 4.151 2.637 ( -0.617 -0.210 0.000) 0.652 2.688 ( 0.014 -3.011 0.000) 3.011 2.703 ( -1.277 -1.515 0.000) 1.981 2.719 ( -0.869 1.551 0.000) 1.778 2.721 ( -4.042 -0.165 0.000) 4.045 2.800 ( 0.779 -0.741 0.000) 1.075 2.815 ( 0.227 -1.765 0.000) 1.780 2.832 ( -0.367 -2.666 0.000) 2.691 2.834 ( -0.755 -0.949 0.000) 1.213 2.856 ( 1.231 -1.296 0.000) 1.788 2.882 ( -0.450 -1.302 0.000) 1.377 3.206 ( 3.410 -0.014 0.000) 3.410 3.217 ( -0.435 2.095 0.000) 2.140 3.222 ( 4.227 -0.770 0.000) 4.297 3.276 ( 3.479 -0.121 0.000) 3.481 3.289 ( 1.806 0.877 0.000) 2.007 3.307 ( -0.318 -0.135 0.000) 0.346 3.354 ( -5.202 -1.529 0.000) 5.422 3.397 ( -4.804 -2.395 0.000) 5.368 3.639 ( 2.848 -2.228 0.000) 3.616 3.657 ( 0.881 -1.087 0.000) 1.400 3.661 ( 2.773 -1.617 0.000) 3.210 3.699 ( 0.268 -1.951 0.000) 1.970 3.760 ( 1.285 -1.933 0.000) 2.321 3.801 ( -1.522 -2.032 0.000) 2.539 3.841 ( 2.251 -3.621 0.000) 4.264 3.879 ( -0.419 -3.868 0.000) 3.890 4.078 ( -0.221 2.425 0.000) 2.435 4.080 ( -0.285 1.929 0.000) 1.950 4.112 ( 0.005 0.976 0.000) 0.976 4.115 ( -0.225 1.325 0.000) 1.344 5.307 ( 2.049 2.322 0.000) 3.097 5.319 ( 2.133 6.127 0.000) 6.488 5.343 ( 0.071 2.486 0.000) 2.487 5.359 ( -1.201 4.238 0.000) 4.404 5.467 ( 0.575 -1.755 0.000) 1.847 5.482 ( -0.278 -2.329 0.000) 2.346 5.627 ( 4.136 -2.409 0.000) 4.786 5.636 ( 1.058 -1.562 0.000) 1.886 5.701 ( -0.503 1.374 0.000) 1.463 5.701 ( 0.207 4.774 0.000) 4.778 5.785 ( 3.391 -1.934 0.000) 3.904 5.948 ( -8.738 -3.066 0.000) 9.260 5.950 ( 7.637 -2.025 0.000) 7.900 6.120 ( -4.968 -4.514 0.000) 6.713 6.222 ( 0.282 -4.897 0.000) 4.905 6.231 ( -0.458 -5.997 0.000) 6.015 6.538 ( 2.840 -2.055 0.000) 3.505 6.568 ( -0.192 -2.711 0.000) 2.717 6.586 ( -2.131 -1.031 0.000) 2.367 6.639 ( -4.241 -2.953 0.000) 5.168 6.643 ( 0.822 -1.434 0.000) 1.653 6.680 ( -2.184 -0.307 0.000) 2.206 6.717 ( 0.328 -3.286 0.000) 3.302 6.739 ( -1.658 -3.156 0.000) 3.565 6.838 ( 3.492 2.045 0.000) 4.047 6.884 ( -0.010 3.221 0.000) 3.221 6.890 ( 3.315 -0.809 0.000) 3.412 6.924 ( 0.430 1.025 0.000) 1.112 7.025 ( -0.382 -1.838 0.000) 1.877 7.034 ( -0.931 1.093 0.000) 1.435 7.083 ( -1.037 -0.424 0.000) 1.120 7.101 ( -2.369 -1.381 0.000) 2.742 7.176 ( 1.255 0.772 0.000) 1.474 7.213 ( -1.805 1.702 0.000) 2.481 7.245 ( 3.460 -0.710 0.000) 3.533 7.320 ( -1.314 -1.830 0.000) 2.253 7.329 ( 0.379 3.058 0.000) 3.081 7.370 ( -1.613 2.128 0.000) 2.670 7.544 ( 3.765 -1.945 0.000) 4.238 7.557 ( 1.846 -3.321 0.000) 3.799 7.620 ( 0.491 -0.810 0.000) 0.947 7.689 ( -4.004 0.024 0.000) 4.004 7.718 ( 2.417 -3.077 0.000) 3.912 7.782 ( -2.557 -2.308 0.000) 3.445 ======================= Grid point 9 (7/24) ======================= q-point: ( 0.00 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.701 ( 0.000 10.562 0.000) 10.562 0.799 ( 0.000 1.864 0.000) 1.864 0.849 ( 0.000 9.729 0.000) 9.729 0.921 ( 0.000 -0.904 0.000) 0.904 0.933 ( 0.000 -3.899 0.000) 3.899 0.959 ( 0.000 -1.202 0.000) 1.202 1.001 ( 0.000 0.008 0.000) 0.008 1.011 ( 0.000 2.709 0.000) 2.709 1.012 ( 0.000 0.873 0.000) 0.873 1.060 ( 0.000 -3.154 0.000) 3.154 1.082 ( 0.000 -5.527 0.000) 5.527 1.108 ( 0.000 -3.268 0.000) 3.268 1.114 ( 0.000 1.708 0.000) 1.708 1.132 ( 0.000 -0.048 0.000) 0.048 1.143 ( 0.000 3.229 0.000) 3.229 1.214 ( 0.000 -3.478 0.000) 3.478 1.261 ( 0.000 1.389 0.000) 1.389 1.268 ( 0.000 -0.070 0.000) 0.070 1.278 ( 0.000 -0.696 0.000) 0.696 1.294 ( 0.000 -2.809 0.000) 2.809 1.339 ( 0.000 1.106 0.000) 1.106 1.352 ( 0.000 -0.057 0.000) 0.057 1.352 ( 0.000 5.736 0.000) 5.736 1.363 ( 0.000 1.011 0.000) 1.011 1.421 ( 0.000 7.908 0.000) 7.908 1.443 ( 0.000 1.748 0.000) 1.748 1.462 ( 0.000 0.179 0.000) 0.179 1.531 ( 0.000 3.442 0.000) 3.442 1.563 ( 0.000 1.878 0.000) 1.878 1.566 ( 0.000 -0.648 0.000) 0.648 1.574 ( 0.000 0.446 0.000) 0.446 1.599 ( 0.000 -3.894 0.000) 3.894 1.618 ( 0.000 4.771 0.000) 4.771 1.635 ( 0.000 0.215 0.000) 0.215 1.676 ( 0.000 3.440 0.000) 3.440 1.683 ( 0.000 3.107 0.000) 3.107 1.728 ( 0.000 3.567 0.000) 3.567 1.769 ( 0.000 2.464 0.000) 2.464 1.775 ( 0.000 1.668 0.000) 1.668 1.781 ( 0.000 6.616 0.000) 6.616 1.789 ( 0.000 0.826 0.000) 0.826 1.826 ( 0.000 -1.821 0.000) 1.821 1.866 ( 0.000 5.377 0.000) 5.377 1.894 ( 0.000 -2.632 0.000) 2.632 1.905 ( 0.000 -5.504 0.000) 5.504 1.941 ( 0.000 0.535 0.000) 0.535 1.987 ( 0.000 3.735 0.000) 3.735 1.995 ( 0.000 2.533 0.000) 2.533 2.136 ( 0.000 -0.209 0.000) 0.209 2.144 ( 0.000 0.950 0.000) 0.950 2.147 ( 0.000 -0.762 0.000) 0.762 2.151 ( 0.000 0.549 0.000) 0.549 2.197 ( 0.000 1.448 0.000) 1.448 2.200 ( 0.000 0.769 0.000) 0.769 2.202 ( 0.000 2.288 0.000) 2.288 2.242 ( 0.000 -0.995 0.000) 0.995 2.269 ( 0.000 -1.796 0.000) 1.796 2.270 ( 0.000 -1.613 0.000) 1.613 2.315 ( 0.000 -0.173 0.000) 0.173 2.318 ( 0.000 -0.201 0.000) 0.201 2.334 ( 0.000 -1.024 0.000) 1.024 2.345 ( 0.000 -1.688 0.000) 1.688 2.440 ( 0.000 -0.128 0.000) 0.128 2.456 ( 0.000 -2.489 0.000) 2.489 2.518 ( 0.000 2.237 0.000) 2.237 2.562 ( 0.000 1.963 0.000) 1.963 2.581 ( 0.000 -4.359 0.000) 4.359 2.606 ( 0.000 -2.409 0.000) 2.409 2.669 ( 0.000 0.077 0.000) 0.077 2.671 ( 0.000 0.821 0.000) 0.821 2.676 ( 0.000 0.317 0.000) 0.317 2.693 ( 0.000 -2.479 0.000) 2.479 2.770 ( 0.000 1.981 0.000) 1.981 2.777 ( 0.000 1.005 0.000) 1.005 2.794 ( 0.000 -0.572 0.000) 0.572 2.804 ( 0.000 -1.399 0.000) 1.399 2.830 ( 0.000 -0.339 0.000) 0.339 2.847 ( 0.000 -1.682 0.000) 1.682 2.870 ( 0.000 0.656 0.000) 0.656 2.885 ( 0.000 -0.796 0.000) 0.796 3.095 ( 0.000 -0.082 0.000) 0.082 3.106 ( 0.000 -1.289 0.000) 1.289 3.263 ( 0.000 1.253 0.000) 1.253 3.285 ( 0.000 -0.939 0.000) 0.939 3.286 ( 0.000 0.627 0.000) 0.627 3.286 ( 0.000 0.587 0.000) 0.587 3.413 ( 0.000 -0.245 0.000) 0.245 3.425 ( 0.000 -1.429 0.000) 1.429 3.555 ( 0.000 0.195 0.000) 0.195 3.577 ( 0.000 -1.833 0.000) 1.833 3.626 ( 0.000 -0.150 0.000) 0.150 3.637 ( 0.000 -1.281 0.000) 1.281 3.736 ( 0.000 -0.012 0.000) 0.012 3.755 ( 0.000 -2.000 0.000) 2.000 3.799 ( 0.000 -0.064 0.000) 0.064 3.818 ( 0.000 -2.043 0.000) 2.043 4.110 ( 0.000 0.921 0.000) 0.921 4.120 ( 0.000 -0.050 0.000) 0.050 4.123 ( 0.000 1.342 0.000) 1.342 4.134 ( 0.000 0.154 0.000) 0.154 5.323 ( 0.000 2.409 0.000) 2.409 5.327 ( 0.000 -0.276 0.000) 0.276 5.331 ( 0.000 -0.788 0.000) 0.788 5.356 ( 0.000 0.072 0.000) 0.072 5.489 ( 0.000 3.413 0.000) 3.413 5.509 ( 0.000 0.487 0.000) 0.487 5.512 ( 0.000 0.150 0.000) 0.150 5.571 ( 0.000 -3.863 0.000) 3.863 5.717 ( 0.000 0.285 0.000) 0.285 5.729 ( 0.000 -0.964 0.000) 0.964 5.817 ( 0.000 6.776 0.000) 6.776 5.952 ( 0.000 -7.130 0.000) 7.130 5.970 ( 0.000 6.508 0.000) 6.508 6.105 ( 0.000 -7.267 0.000) 7.267 6.136 ( 0.000 0.077 0.000) 0.077 6.160 ( 0.000 -2.405 0.000) 2.405 6.489 ( 0.000 0.105 0.000) 0.105 6.517 ( 0.000 -2.802 0.000) 2.802 6.605 ( 0.000 0.190 0.000) 0.190 6.619 ( 0.000 0.304 0.000) 0.304 6.632 ( 0.000 -2.580 0.000) 2.580 6.649 ( 0.000 -2.614 0.000) 2.614 6.708 ( 0.000 -0.030 0.000) 0.030 6.725 ( 0.000 -1.766 0.000) 1.766 6.823 ( 0.000 0.899 0.000) 0.899 6.828 ( 0.000 0.263 0.000) 0.263 6.948 ( 0.000 2.006 0.000) 2.006 6.970 ( 0.000 3.600 0.000) 3.600 6.995 ( 0.000 0.297 0.000) 0.297 7.080 ( 0.000 1.253 0.000) 1.253 7.081 ( 0.000 -4.452 0.000) 4.452 7.098 ( 0.000 -0.688 0.000) 0.688 7.171 ( 0.000 0.686 0.000) 0.686 7.184 ( 0.000 -0.561 0.000) 0.561 7.281 ( 0.000 1.385 0.000) 1.385 7.304 ( 0.000 -0.599 0.000) 0.599 7.383 ( 0.000 2.872 0.000) 2.872 7.434 ( 0.000 2.052 0.000) 2.052 7.452 ( 0.000 -3.786 0.000) 3.786 7.464 ( 0.000 -1.012 0.000) 1.012 7.599 ( 0.000 -0.236 0.000) 0.236 7.623 ( 0.000 -2.719 0.000) 2.719 7.746 ( 0.000 0.966 0.000) 0.966 7.775 ( 0.000 -1.952 0.000) 1.952 ======================= Grid point 10 (8/24) ======================= q-point: ( 0.33 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.816 ( 7.397 8.850 0.000) 11.534 0.865 ( 2.473 3.870 0.000) 4.592 0.866 ( 0.908 8.163 0.000) 8.213 0.952 ( 2.371 -1.278 0.000) 2.693 0.963 ( -1.845 1.764 0.000) 2.553 0.966 ( 1.740 -2.537 0.000) 3.077 0.979 ( -0.935 -1.890 0.000) 2.109 0.997 ( -1.891 -2.944 0.000) 3.499 1.015 ( 0.282 1.752 0.000) 1.774 1.024 ( -1.068 7.002 0.000) 7.083 1.090 ( 1.126 -4.403 0.000) 4.545 1.110 ( 0.585 0.961 0.000) 1.125 1.114 ( -0.976 0.730 0.000) 1.219 1.143 ( 0.538 -2.046 0.000) 2.115 1.151 ( 0.950 -2.467 0.000) 2.644 1.181 ( -2.603 -6.166 0.000) 6.693 1.244 ( -0.439 0.995 0.000) 1.087 1.255 ( -0.617 0.702 0.000) 0.935 1.263 ( -0.339 -1.533 0.000) 1.570 1.280 ( -1.120 -1.843 0.000) 2.157 1.348 ( 0.131 1.825 0.000) 1.830 1.352 ( 0.362 0.093 0.000) 0.374 1.355 ( 0.216 0.177 0.000) 0.279 1.363 ( -0.482 -0.244 0.000) 0.540 1.440 ( 2.359 9.616 0.000) 9.901 1.461 ( 0.832 2.253 0.000) 2.401 1.472 ( 1.479 1.680 0.000) 2.238 1.520 ( -2.565 1.631 0.000) 3.040 1.538 ( -2.115 0.732 0.000) 2.238 1.541 ( -1.414 1.690 0.000) 2.204 1.582 ( 0.731 -1.413 0.000) 1.591 1.589 ( -0.177 -2.868 0.000) 2.873 1.653 ( 2.311 4.023 0.000) 4.640 1.657 ( 1.472 5.832 0.000) 6.015 1.684 ( 2.120 3.197 0.000) 3.836 1.701 ( -0.391 2.287 0.000) 2.320 1.704 ( -1.139 1.563 0.000) 1.934 1.724 ( -2.499 5.236 0.000) 5.802 1.774 ( 1.043 -0.735 0.000) 1.276 1.807 ( -0.994 -0.801 0.000) 1.277 1.832 ( 1.827 4.091 0.000) 4.481 1.833 ( 1.152 2.700 0.000) 2.936 1.887 ( 1.655 3.552 0.000) 3.918 1.904 ( 0.266 -1.963 0.000) 1.981 1.933 ( 0.746 -0.714 0.000) 1.032 1.956 ( -1.157 4.255 0.000) 4.409 1.966 ( 3.211 -1.290 0.000) 3.460 2.010 ( -0.250 -0.502 0.000) 0.561 2.135 ( -0.022 0.420 0.000) 0.420 2.137 ( -0.347 1.273 0.000) 1.319 2.146 ( -0.217 0.369 0.000) 0.429 2.147 ( -0.135 -0.350 0.000) 0.375 2.212 ( 1.058 0.275 0.000) 1.093 2.216 ( 0.744 1.354 0.000) 1.545 2.230 ( 1.844 -1.616 0.000) 2.452 2.253 ( 0.228 -1.678 0.000) 1.694 2.290 ( 2.852 1.184 0.000) 3.088 2.316 ( 0.310 2.096 0.000) 2.119 2.326 ( 3.301 -1.761 0.000) 3.741 2.340 ( 1.954 -0.501 0.000) 2.017 2.354 ( 1.560 -1.271 0.000) 2.013 2.368 ( 2.315 -2.487 0.000) 3.398 2.395 ( -1.705 0.875 0.000) 1.916 2.446 ( -0.769 -4.389 0.000) 4.456 2.485 ( -2.264 2.596 0.000) 3.445 2.541 ( -3.466 -3.078 0.000) 4.635 2.552 ( -6.835 0.433 0.000) 6.849 2.558 ( -4.606 -0.521 0.000) 4.636 2.638 ( -2.246 1.170 0.000) 2.532 2.641 ( -1.337 0.661 0.000) 1.491 2.657 ( -0.285 -0.901 0.000) 0.945 2.671 ( -1.794 -1.844 0.000) 2.573 2.735 ( -1.738 1.524 0.000) 2.312 2.754 ( -1.373 1.965 0.000) 2.398 2.776 ( -0.855 -2.659 0.000) 2.793 2.786 ( -0.669 -1.430 0.000) 1.578 2.805 ( 0.521 0.948 0.000) 1.082 2.825 ( -0.619 0.452 0.000) 0.766 2.831 ( 0.974 -1.501 0.000) 1.789 2.851 ( -0.282 -1.849 0.000) 1.870 3.198 ( 5.701 -0.256 0.000) 5.707 3.205 ( 4.910 -0.894 0.000) 4.990 3.256 ( -0.446 1.972 0.000) 2.022 3.284 ( 0.499 0.809 0.000) 0.950 3.291 ( -0.212 -1.520 0.000) 1.535 3.296 ( 0.490 -0.251 0.000) 0.551 3.336 ( -4.796 0.022 0.000) 4.797 3.355 ( -4.601 -1.784 0.000) 4.934 3.615 ( 3.034 -0.081 0.000) 3.035 3.631 ( 2.958 -1.433 0.000) 3.287 3.645 ( 0.565 0.111 0.000) 0.575 3.663 ( 0.587 -1.621 0.000) 1.724 3.747 ( 1.300 0.620 0.000) 1.440 3.779 ( 1.872 -2.584 0.000) 3.191 3.784 ( -1.282 0.433 0.000) 1.353 3.815 ( -0.705 -2.659 0.000) 2.751 4.109 ( 0.019 1.095 0.000) 1.095 4.115 ( -0.461 1.356 0.000) 1.432 4.121 ( 0.145 -0.073 0.000) 0.162 4.128 ( -0.432 0.025 0.000) 0.433 5.352 ( 2.027 2.494 0.000) 3.214 5.376 ( 1.227 1.459 0.000) 1.906 5.394 ( 2.714 -0.810 0.000) 2.833 5.400 ( 3.938 -0.736 0.000) 4.006 5.480 ( -1.652 3.550 0.000) 3.915 5.484 ( -0.674 4.621 0.000) 4.670 5.558 ( 3.231 -4.188 0.000) 5.290 5.582 ( 0.620 -4.238 0.000) 4.283 5.724 ( 1.869 1.138 0.000) 2.188 5.750 ( 2.687 -1.598 0.000) 3.126 5.794 ( -2.264 4.629 0.000) 5.153 5.877 ( -6.253 -4.122 0.000) 7.489 5.988 ( 2.051 4.868 0.000) 5.283 6.078 ( -4.700 0.410 0.000) 4.717 6.105 ( 0.258 -6.763 0.000) 6.768 6.128 ( -1.806 -4.359 0.000) 4.719 6.511 ( 2.356 -0.528 0.000) 2.414 6.522 ( 1.252 -1.682 0.000) 2.097 6.572 ( -2.546 -0.048 0.000) 2.546 6.590 ( -3.394 -1.914 0.000) 3.897 6.628 ( 0.992 0.209 0.000) 1.014 6.655 ( 0.652 -2.579 0.000) 2.660 6.669 ( -2.457 -0.176 0.000) 2.464 6.686 ( -2.057 -1.962 0.000) 2.842 6.875 ( 3.933 1.399 0.000) 4.175 6.887 ( 3.890 0.007 0.000) 3.890 6.944 ( -0.844 2.135 0.000) 2.296 6.968 ( -2.624 1.891 0.000) 3.234 6.996 ( 1.877 0.413 0.000) 1.922 7.050 ( -2.268 0.800 0.000) 2.405 7.057 ( -1.320 -3.192 0.000) 3.455 7.067 ( -1.887 -0.988 0.000) 2.130 7.197 ( 2.026 1.330 0.000) 2.424 7.224 ( 2.696 -1.390 0.000) 3.033 7.246 ( -2.062 1.797 0.000) 2.735 7.282 ( -2.060 -1.945 0.000) 2.833 7.402 ( 1.364 4.197 0.000) 4.413 7.425 ( -0.551 3.411 0.000) 3.455 7.484 ( 1.564 -4.166 0.000) 4.450 7.492 ( 1.067 -3.357 0.000) 3.523 7.623 ( 2.498 1.142 0.000) 2.747 7.661 ( 2.971 -2.698 0.000) 4.013 7.702 ( -3.432 1.311 0.000) 3.673 7.737 ( -3.013 -2.240 0.000) 3.755 ======================= Grid point 21 (9/24) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.246 ( 0.000 0.000 11.384) 11.384 0.295 ( 0.000 0.000 15.123) 15.123 0.362 ( 0.000 0.000 14.647) 14.647 0.674 ( 0.000 0.000 1.046) 1.046 0.795 ( 0.000 0.000 -6.883) 6.883 0.824 ( 0.000 0.000 -0.940) 0.940 0.853 ( 0.000 0.000 3.033) 3.033 0.935 ( 0.000 0.000 -3.397) 3.397 0.953 ( 0.000 0.000 -1.314) 1.314 0.956 ( 0.000 0.000 -4.379) 4.379 0.976 ( 0.000 0.000 -3.936) 3.936 1.045 ( 0.000 0.000 -3.317) 3.317 1.076 ( 0.000 0.000 -1.510) 1.510 1.099 ( 0.000 0.000 -3.351) 3.351 1.106 ( 0.000 0.000 1.353) 1.353 1.139 ( 0.000 0.000 -2.596) 2.596 1.153 ( 0.000 0.000 -1.489) 1.489 1.173 ( 0.000 0.000 -5.179) 5.179 1.212 ( 0.000 0.000 -0.115) 0.115 1.239 ( 0.000 0.000 2.780) 2.780 1.297 ( 0.000 0.000 2.290) 2.290 1.327 ( 0.000 0.000 -2.980) 2.980 1.341 ( 0.000 0.000 -3.760) 3.760 1.356 ( 0.000 0.000 7.315) 7.315 1.387 ( 0.000 0.000 -2.163) 2.163 1.391 ( 0.000 0.000 0.641) 0.641 1.403 ( 0.000 0.000 4.649) 4.649 1.434 ( 0.000 0.000 0.431) 0.431 1.435 ( 0.000 0.000 3.461) 3.461 1.465 ( 0.000 0.000 -0.121) 0.121 1.465 ( 0.000 0.000 3.068) 3.068 1.533 ( 0.000 0.000 2.136) 2.136 1.533 ( 0.000 0.000 -1.651) 1.651 1.548 ( 0.000 0.000 0.152) 0.152 1.572 ( 0.000 0.000 6.340) 6.340 1.611 ( 0.000 0.000 2.120) 2.120 1.614 ( 0.000 0.000 -0.605) 0.605 1.641 ( 0.000 0.000 0.592) 0.592 1.653 ( 0.000 0.000 2.866) 2.866 1.716 ( 0.000 0.000 2.595) 2.595 1.720 ( 0.000 0.000 0.755) 0.755 1.755 ( 0.000 0.000 -1.485) 1.485 1.791 ( 0.000 0.000 0.533) 0.533 1.811 ( 0.000 0.000 -0.906) 0.906 1.826 ( 0.000 0.000 -1.658) 1.658 1.862 ( 0.000 0.000 1.318) 1.318 1.872 ( 0.000 0.000 -4.191) 4.191 1.911 ( 0.000 0.000 2.012) 2.012 1.924 ( 0.000 0.000 -1.034) 1.034 1.984 ( 0.000 0.000 -1.023) 1.023 1.995 ( 0.000 0.000 -1.753) 1.753 2.100 ( 0.000 0.000 -6.104) 6.104 2.231 ( 0.000 0.000 2.390) 2.390 2.240 ( 0.000 0.000 4.132) 4.132 2.261 ( 0.000 0.000 1.780) 1.780 2.288 ( 0.000 0.000 3.002) 3.002 2.347 ( 0.000 0.000 -0.024) 0.024 2.364 ( 0.000 0.000 0.303) 0.303 2.365 ( 0.000 0.000 0.029) 0.029 2.396 ( 0.000 0.000 0.084) 0.084 2.401 ( 0.000 0.000 -0.188) 0.188 2.412 ( 0.000 0.000 3.306) 3.306 2.448 ( 0.000 0.000 -0.430) 0.430 2.467 ( 0.000 0.000 1.045) 1.045 2.543 ( 0.000 0.000 -2.068) 2.068 2.595 ( 0.000 0.000 4.126) 4.126 2.597 ( 0.000 0.000 -1.452) 1.452 2.625 ( 0.000 0.000 0.141) 0.141 2.669 ( 0.000 0.000 0.204) 0.204 2.694 ( 0.000 0.000 -6.056) 6.056 2.697 ( 0.000 0.000 1.326) 1.326 2.746 ( 0.000 0.000 -0.462) 0.462 2.765 ( 0.000 0.000 -2.721) 2.721 2.766 ( 0.000 0.000 -6.157) 6.157 2.837 ( 0.000 0.000 1.493) 1.493 2.874 ( 0.000 0.000 0.271) 0.271 2.925 ( 0.000 0.000 1.122) 1.122 2.954 ( 0.000 0.000 4.162) 4.162 2.965 ( 0.000 0.000 5.734) 5.734 3.031 ( 0.000 0.000 5.393) 5.393 3.122 ( 0.000 0.000 -5.790) 5.790 3.128 ( 0.000 0.000 0.420) 0.420 3.128 ( 0.000 0.000 -2.455) 2.455 3.149 ( 0.000 0.000 -2.548) 2.548 3.178 ( 0.000 0.000 -2.220) 2.220 3.207 ( 0.000 0.000 -2.736) 2.736 3.456 ( 0.000 0.000 -0.695) 0.695 3.465 ( 0.000 0.000 -2.581) 2.581 3.638 ( 0.000 0.000 1.067) 1.067 3.665 ( 0.000 0.000 -0.123) 0.123 3.675 ( 0.000 0.000 -0.061) 0.061 3.706 ( 0.000 0.000 -1.208) 1.208 3.925 ( 0.000 0.000 1.235) 1.235 3.939 ( 0.000 0.000 1.150) 1.150 3.985 ( 0.000 0.000 1.076) 1.076 4.016 ( 0.000 0.000 1.418) 1.418 4.034 ( 0.000 0.000 -0.960) 0.960 4.034 ( 0.000 0.000 0.833) 0.833 4.070 ( 0.000 0.000 -0.643) 0.643 4.077 ( 0.000 0.000 -1.690) 1.690 5.172 ( 0.000 0.000 1.469) 1.469 5.191 ( 0.000 0.000 2.321) 2.321 5.230 ( 0.000 0.000 -0.937) 0.937 5.289 ( 0.000 0.000 -1.755) 1.755 5.475 ( 0.000 0.000 1.773) 1.773 5.508 ( 0.000 0.000 0.007) 0.007 5.529 ( 0.000 0.000 1.680) 1.680 5.619 ( 0.000 0.000 -2.006) 2.006 5.647 ( 0.000 0.000 0.986) 0.986 5.703 ( 0.000 0.000 -1.337) 1.337 5.840 ( 0.000 0.000 4.903) 4.903 6.011 ( 0.000 0.000 6.892) 6.892 6.144 ( 0.000 0.000 -6.859) 6.859 6.262 ( 0.000 0.000 -0.165) 0.165 6.270 ( 0.000 0.000 -2.502) 2.502 6.316 ( 0.000 0.000 -5.167) 5.167 6.524 ( 0.000 0.000 1.252) 1.252 6.599 ( 0.000 0.000 -2.044) 2.044 6.628 ( 0.000 0.000 5.539) 5.539 6.704 ( 0.000 0.000 0.731) 0.731 6.711 ( 0.000 0.000 0.894) 0.894 6.715 ( 0.000 0.000 0.436) 0.436 6.738 ( 0.000 0.000 -0.277) 0.277 6.793 ( 0.000 0.000 0.627) 0.627 6.837 ( 0.000 0.000 -0.725) 0.725 6.848 ( 0.000 0.000 1.434) 1.434 6.849 ( 0.000 0.000 -3.935) 3.935 6.930 ( 0.000 0.000 -1.934) 1.934 6.952 ( 0.000 0.000 1.891) 1.891 7.032 ( 0.000 0.000 -1.161) 1.161 7.107 ( 0.000 0.000 1.040) 1.040 7.155 ( 0.000 0.000 -0.964) 0.964 7.159 ( 0.000 0.000 0.478) 0.478 7.168 ( 0.000 0.000 0.046) 0.046 7.222 ( 0.000 0.000 0.188) 0.188 7.261 ( 0.000 0.000 -2.248) 2.248 7.344 ( 0.000 0.000 0.249) 0.249 7.456 ( 0.000 0.000 -3.830) 3.830 7.520 ( 0.000 0.000 6.152) 6.152 7.604 ( 0.000 0.000 0.686) 0.686 7.653 ( 0.000 0.000 -0.365) 0.365 7.729 ( 0.000 0.000 -2.994) 2.994 7.803 ( 0.000 0.000 2.093) 2.093 7.895 ( 0.000 0.000 -1.873) 1.873 ======================= Grid point 22 (10/24) ======================= q-point: ( 0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.449 ( 10.179 0.000 9.378) 13.841 0.465 ( 12.650 0.000 6.814) 14.368 0.644 ( 12.797 0.000 3.183) 13.187 0.673 ( -8.445 0.000 5.168) 9.901 0.765 ( -4.982 0.000 4.959) 7.030 0.824 ( 7.357 0.000 -2.554) 7.787 0.838 ( 2.892 0.000 -7.413) 7.957 0.908 ( -2.451 0.000 -2.124) 3.243 0.961 ( 4.053 0.000 -1.897) 4.475 0.980 ( 0.394 0.000 -3.827) 3.847 1.006 ( 0.913 0.000 -7.126) 7.184 1.043 ( -1.757 0.000 -3.616) 4.020 1.071 ( -7.597 0.000 -0.962) 7.657 1.076 ( -0.479 0.000 -3.594) 3.625 1.085 ( -0.278 0.000 -2.055) 2.074 1.104 ( -5.297 0.000 -2.965) 6.070 1.129 ( 2.668 0.000 2.802) 3.869 1.173 ( 0.094 0.000 1.356) 1.359 1.194 ( -0.666 0.000 -0.551) 0.864 1.231 ( -2.068 0.000 0.348) 2.097 1.289 ( 0.207 0.000 1.773) 1.785 1.305 ( 1.328 0.000 0.209) 1.344 1.328 ( -2.445 0.000 3.230) 4.051 1.351 ( -1.657 0.000 2.661) 3.135 1.354 ( 0.152 0.000 0.519) 0.541 1.378 ( 0.516 0.000 1.474) 1.562 1.399 ( -1.405 0.000 4.309) 4.532 1.411 ( -1.890 0.000 2.932) 3.488 1.427 ( 0.238 0.000 2.188) 2.201 1.433 ( -0.795 0.000 2.258) 2.394 1.531 ( 4.009 0.000 -0.470) 4.036 1.536 ( 0.528 0.000 1.272) 1.377 1.548 ( -0.298 0.000 0.687) 0.749 1.582 ( 2.218 0.000 -0.643) 2.309 1.593 ( 0.175 0.000 0.700) 0.721 1.613 ( 0.831 0.000 0.483) 0.961 1.624 ( 0.377 0.000 1.679) 1.720 1.638 ( -1.679 0.000 -0.210) 1.692 1.673 ( 0.343 0.000 4.596) 4.609 1.695 ( 2.548 0.000 -1.545) 2.980 1.703 ( -2.835 0.000 4.371) 5.210 1.740 ( -1.352 0.000 -1.763) 2.221 1.830 ( 1.445 0.000 -0.017) 1.445 1.862 ( 4.773 0.000 -1.452) 4.989 1.882 ( -1.954 0.000 1.441) 2.428 1.897 ( 2.492 0.000 -1.567) 2.944 1.912 ( 2.121 0.000 -2.399) 3.202 1.913 ( 1.671 0.000 -2.898) 3.345 1.946 ( 3.342 0.000 -2.286) 4.049 1.961 ( -1.793 0.000 -1.336) 2.236 1.984 ( 0.666 0.000 -1.124) 1.306 2.081 ( -2.132 0.000 -4.681) 5.144 2.268 ( 2.955 0.000 1.743) 3.431 2.272 ( 2.479 0.000 3.291) 4.120 2.295 ( 2.555 0.000 1.061) 2.766 2.318 ( 2.443 0.000 2.639) 3.596 2.335 ( -2.001 0.000 1.456) 2.475 2.348 ( -2.066 0.000 1.016) 2.302 2.358 ( -2.536 0.000 0.127) 2.540 2.366 ( -1.028 0.000 2.402) 2.613 2.382 ( 2.054 0.000 1.060) 2.311 2.402 ( -0.438 0.000 3.040) 3.072 2.424 ( -2.522 0.000 1.277) 2.827 2.449 ( 1.576 0.000 -3.464) 3.805 2.550 ( -6.399 0.000 2.823) 6.994 2.558 ( 1.073 0.000 -2.116) 2.372 2.582 ( -0.919 0.000 -1.928) 2.136 2.637 ( -8.041 0.000 -1.365) 8.156 2.645 ( 1.043 0.000 0.167) 1.057 2.663 ( -0.526 0.000 0.164) 0.551 2.693 ( -0.825 0.000 1.934) 2.103 2.717 ( -2.780 0.000 1.725) 3.272 2.718 ( 1.595 0.000 -5.786) 6.002 2.752 ( -1.150 0.000 -6.040) 6.148 2.787 ( -0.558 0.000 -0.767) 0.948 2.800 ( -2.364 0.000 -0.334) 2.388 2.894 ( 1.373 0.000 3.836) 4.074 2.928 ( -1.121 0.000 3.825) 3.986 2.982 ( 1.347 0.000 5.654) 5.812 3.016 ( -1.254 0.000 5.480) 5.622 3.141 ( 1.000 0.000 -2.386) 2.587 3.166 ( -0.966 0.000 -2.270) 2.467 3.170 ( 2.497 0.000 -6.738) 7.185 3.210 ( 0.514 0.000 -6.230) 6.251 3.255 ( 5.351 0.000 -0.468) 5.372 3.284 ( 6.885 0.000 -1.347) 7.016 3.393 ( -4.846 0.000 0.039) 4.846 3.427 ( -4.519 0.000 -2.092) 4.980 3.665 ( 1.993 0.000 -0.611) 2.084 3.684 ( 0.698 0.000 -0.591) 0.915 3.720 ( 1.956 0.000 -0.248) 1.972 3.737 ( 0.966 0.000 -0.944) 1.350 3.927 ( -0.362 0.000 1.876) 1.911 3.937 ( -0.355 0.000 1.461) 1.504 3.969 ( 0.100 0.000 4.043) 4.044 3.997 ( 0.929 0.000 1.020) 1.380 4.013 ( -2.392 0.000 1.174) 2.665 4.021 ( -0.978 0.000 0.877) 1.314 4.043 ( 0.711 0.000 -0.859) 1.115 4.061 ( -0.682 0.000 -0.734) 1.001 5.182 ( 0.588 0.000 1.722) 1.819 5.190 ( -0.120 0.000 2.136) 2.140 5.251 ( 1.486 0.000 -1.130) 1.867 5.280 ( -0.852 0.000 -1.552) 1.770 5.553 ( 2.049 0.000 1.484) 2.530 5.587 ( 7.119 0.000 4.947) 8.669 5.613 ( -2.597 0.000 1.128) 2.831 5.635 ( 1.360 0.000 -1.851) 2.297 5.653 ( 2.317 0.000 4.295) 4.880 5.677 ( -1.949 0.000 -1.512) 2.467 5.854 ( 2.179 0.000 2.562) 3.363 5.987 ( -7.540 0.000 -1.790) 7.749 6.161 ( 5.025 0.000 -7.244) 8.817 6.248 ( -2.096 0.000 -4.257) 4.746 6.296 ( 0.597 0.000 -2.888) 2.949 6.304 ( -0.340 0.000 -3.870) 3.885 6.549 ( 2.059 0.000 0.864) 2.233 6.599 ( -0.939 0.000 -1.433) 1.713 6.647 ( 2.010 0.000 3.778) 4.280 6.649 ( -1.686 0.000 0.984) 1.953 6.672 ( -2.303 0.000 -0.116) 2.306 6.711 ( -2.072 0.000 0.193) 2.081 6.733 ( 0.926 0.000 -0.128) 0.934 6.782 ( -2.150 0.000 -1.472) 2.606 6.856 ( 2.149 0.000 -1.073) 2.402 6.883 ( 0.770 0.000 -1.977) 2.121 6.943 ( 5.637 0.000 1.039) 5.732 6.948 ( 0.950 0.000 0.211) 0.974 7.001 ( -2.422 0.000 -1.361) 2.778 7.001 ( 4.619 0.000 -1.452) 4.842 7.061 ( -3.578 0.000 1.073) 3.736 7.110 ( -3.650 0.000 -1.010) 3.787 7.162 ( 0.270 0.000 0.399) 0.482 7.172 ( -0.519 0.000 -0.196) 0.555 7.232 ( 1.752 0.000 -0.860) 1.952 7.265 ( -0.621 0.000 -1.955) 2.051 7.359 ( 1.492 0.000 1.328) 1.997 7.408 ( -2.605 0.000 0.503) 2.654 7.587 ( 4.307 0.000 1.402) 4.529 7.627 ( 1.458 0.000 0.013) 1.458 7.650 ( -0.240 0.000 -0.063) 0.248 7.708 ( -2.949 0.000 -0.396) 2.975 7.788 ( 0.388 0.000 0.273) 0.474 7.835 ( -3.031 0.000 -0.606) 3.091 ======================= Grid point 24 (11/24) ======================= q-point: ( 0.00 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.324 ( 0.000 7.577 7.448) 10.625 0.341 ( 0.000 10.145 5.149) 11.377 0.632 ( 0.000 12.320 0.320) 12.324 0.728 ( 0.000 10.936 10.208) 14.960 0.805 ( 0.000 0.821 -8.657) 8.696 0.882 ( 0.000 4.832 1.352) 5.018 0.927 ( 0.000 3.380 -2.739) 4.351 0.931 ( 0.000 -0.729 -3.995) 4.062 0.956 ( 0.000 3.930 0.552) 3.968 1.004 ( 0.000 2.093 -0.294) 2.113 1.018 ( 0.000 3.082 -2.669) 4.077 1.062 ( 0.000 2.056 1.140) 2.351 1.107 ( 0.000 0.458 -1.051) 1.146 1.115 ( 0.000 0.170 -3.021) 3.026 1.150 ( 0.000 5.083 0.925) 5.167 1.171 ( 0.000 5.176 -1.788) 5.476 1.184 ( 0.000 2.402 -5.120) 5.655 1.197 ( 0.000 0.172 0.028) 0.174 1.223 ( 0.000 5.962 -2.456) 6.448 1.236 ( 0.000 -0.188 2.930) 2.936 1.303 ( 0.000 -1.023 -0.946) 1.394 1.329 ( 0.000 -0.745 -0.546) 0.923 1.333 ( 0.000 1.719 0.523) 1.797 1.356 ( 0.000 0.565 0.479) 0.741 1.385 ( 0.000 1.276 3.272) 3.512 1.396 ( 0.000 0.538 1.141) 1.261 1.420 ( 0.000 1.091 2.313) 2.557 1.436 ( 0.000 -1.214 1.426) 1.872 1.454 ( 0.000 0.601 -0.349) 0.695 1.461 ( 0.000 -0.110 2.992) 2.994 1.470 ( 0.000 2.198 4.572) 5.073 1.527 ( 0.000 0.357 -2.750) 2.773 1.551 ( 0.000 -0.170 6.994) 6.996 1.557 ( 0.000 1.735 -0.889) 1.950 1.593 ( 0.000 2.415 1.221) 2.706 1.628 ( 0.000 0.625 -1.656) 1.770 1.629 ( 0.000 1.315 1.670) 2.126 1.663 ( 0.000 0.481 3.130) 3.167 1.679 ( 0.000 2.904 -0.212) 2.911 1.702 ( 0.000 0.735 -0.052) 0.737 1.721 ( 0.000 2.316 0.410) 2.352 1.755 ( 0.000 -0.300 -1.001) 1.045 1.795 ( 0.000 0.256 -0.223) 0.339 1.818 ( 0.000 1.756 0.130) 1.761 1.826 ( 0.000 1.403 -1.722) 2.221 1.877 ( 0.000 0.444 -3.971) 3.996 1.904 ( 0.000 1.849 4.665) 5.018 1.946 ( 0.000 2.272 1.210) 2.575 1.970 ( 0.000 5.225 -1.815) 5.531 2.014 ( 0.000 2.127 -2.567) 3.334 2.029 ( 0.000 3.626 -1.611) 3.968 2.096 ( 0.000 -0.130 -5.215) 5.216 2.227 ( 0.000 -0.883 3.097) 3.220 2.233 ( 0.000 -0.209 3.227) 3.234 2.240 ( 0.000 -1.561 1.960) 2.506 2.293 ( 0.000 0.260 2.575) 2.588 2.338 ( 0.000 -2.146 -0.652) 2.243 2.342 ( 0.000 -0.642 0.223) 0.680 2.364 ( 0.000 -3.449 1.331) 3.697 2.376 ( 0.000 0.832 -0.824) 1.171 2.377 ( 0.000 -1.307 -0.783) 1.523 2.408 ( 0.000 -0.368 0.903) 0.976 2.419 ( 0.000 -0.309 2.025) 2.048 2.495 ( 0.000 0.138 1.402) 1.409 2.540 ( 0.000 -0.447 -1.703) 1.761 2.596 ( 0.000 -0.113 4.281) 4.283 2.606 ( 0.000 0.801 -1.552) 1.747 2.639 ( 0.000 0.934 -0.615) 1.118 2.664 ( 0.000 -2.687 -4.482) 5.226 2.668 ( 0.000 0.056 -0.201) 0.209 2.705 ( 0.000 -3.505 -3.941) 5.274 2.713 ( 0.000 1.160 1.203) 1.671 2.759 ( 0.000 0.230 -2.077) 2.090 2.794 ( 0.000 0.884 -3.671) 3.776 2.825 ( 0.000 -1.123 1.710) 2.046 2.852 ( 0.000 -1.885 1.504) 2.411 2.907 ( 0.000 -1.999 2.551) 3.241 2.924 ( 0.000 -0.601 2.630) 2.697 2.949 ( 0.000 -1.440 5.523) 5.708 3.005 ( 0.000 -2.102 4.891) 5.324 3.121 ( 0.000 -0.489 0.149) 0.511 3.143 ( 0.000 1.518 -5.803) 5.999 3.146 ( 0.000 -0.290 -1.405) 1.435 3.188 ( 0.000 2.139 -3.514) 4.114 3.216 ( 0.000 0.879 -2.512) 2.662 3.221 ( 0.000 3.548 -4.145) 5.456 3.442 ( 0.000 -1.212 -0.695) 1.397 3.455 ( 0.000 -1.014 -2.549) 2.743 3.621 ( 0.000 -1.630 1.189) 2.018 3.651 ( 0.000 -1.373 -0.096) 1.377 3.664 ( 0.000 -0.918 0.119) 0.926 3.693 ( 0.000 -1.225 -1.043) 1.609 3.883 ( 0.000 -4.406 2.212) 4.930 3.893 ( 0.000 -2.925 1.182) 3.155 3.912 ( 0.000 -7.254 4.001) 8.284 3.952 ( 0.000 -4.205 0.354) 4.219 4.036 ( 0.000 2.801 1.026) 2.983 4.059 ( 0.000 1.246 0.801) 1.481 4.075 ( 0.000 2.145 -0.484) 2.199 4.084 ( 0.000 1.213 -0.693) 1.397 5.205 ( 0.000 3.232 0.983) 3.378 5.243 ( 0.000 1.395 -0.649) 1.538 5.310 ( 0.000 5.704 -3.426) 6.653 5.310 ( 0.000 1.679 -0.944) 1.926 5.472 ( 0.000 0.055 1.675) 1.676 5.505 ( 0.000 -0.104 0.011) 0.105 5.544 ( 0.000 1.065 1.883) 2.163 5.622 ( 0.000 0.163 -1.542) 1.550 5.654 ( 0.000 0.850 1.545) 1.764 5.706 ( 0.000 0.239 -1.060) 1.087 5.828 ( 0.000 -1.149 4.677) 4.816 5.921 ( 0.000 -4.418 10.082) 11.007 6.113 ( 0.000 -3.140 -6.421) 7.148 6.209 ( 0.000 -2.635 1.736) 3.155 6.249 ( 0.000 -2.061 -2.632) 3.343 6.278 ( 0.000 -3.673 -5.368) 6.505 6.564 ( 0.000 -2.737 1.263) 3.015 6.630 ( 0.000 3.614 -5.033) 6.196 6.651 ( 0.000 0.457 1.655) 1.717 6.658 ( 0.000 -3.305 0.700) 3.379 6.699 ( 0.000 0.104 0.244) 0.265 6.728 ( 0.000 0.408 0.704) 0.814 6.747 ( 0.000 -3.408 -0.869) 3.517 6.752 ( 0.000 -1.614 -0.541) 1.702 6.817 ( 0.000 1.878 -0.106) 1.881 6.830 ( 0.000 -0.316 -0.885) 0.940 6.872 ( 0.000 -0.316 -0.233) 0.393 6.882 ( 0.000 -3.139 -0.349) 3.159 7.009 ( 0.000 3.884 1.086) 4.033 7.071 ( 0.000 2.329 -1.195) 2.618 7.078 ( 0.000 -2.157 0.830) 2.311 7.135 ( 0.000 -0.988 -1.408) 1.720 7.172 ( 0.000 0.392 0.633) 0.744 7.185 ( 0.000 1.039 0.371) 1.103 7.230 ( 0.000 0.892 0.200) 0.914 7.264 ( 0.000 0.737 -0.375) 0.827 7.334 ( 0.000 -0.801 -0.014) 0.801 7.448 ( 0.000 -0.762 -3.893) 3.967 7.498 ( 0.000 -1.654 6.105) 6.326 7.586 ( 0.000 -1.883 0.778) 2.037 7.642 ( 0.000 -1.015 -0.280) 1.053 7.711 ( 0.000 -1.765 -2.878) 3.377 7.788 ( 0.000 -1.421 2.022) 2.472 7.856 ( 0.000 -2.599 -0.387) 2.628 ======================= Grid point 25 (12/24) ======================= q-point: ( 0.33 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.506 ( 10.553 5.951 4.073) 12.781 0.541 ( 11.229 5.709 4.708) 13.448 0.731 ( -1.011 5.468 1.565) 5.777 0.760 ( -5.220 4.605 1.395) 7.099 0.798 ( 2.736 6.437 0.902) 7.052 0.864 ( 1.685 5.202 -0.025) 5.468 0.877 ( 6.157 4.537 -2.828) 8.155 0.915 ( -2.418 0.055 -5.376) 5.895 0.980 ( 0.056 1.217 -0.378) 1.276 0.994 ( 0.568 1.365 -2.002) 2.488 1.053 ( -2.764 1.558 -0.128) 3.175 1.074 ( 1.024 3.941 -3.675) 5.485 1.080 ( -0.564 2.035 -0.393) 2.148 1.106 ( -0.610 1.899 -1.481) 2.485 1.136 ( -1.418 3.616 -2.414) 4.574 1.158 ( -0.469 4.442 -4.058) 6.035 1.181 ( -1.491 0.894 -0.116) 1.742 1.191 ( 2.579 5.703 2.091) 6.599 1.231 ( -1.901 0.907 2.891) 3.577 1.236 ( -0.802 6.422 0.100) 6.473 1.283 ( 0.807 0.722 -0.582) 1.230 1.315 ( -1.334 1.212 2.133) 2.792 1.335 ( 0.131 -0.648 2.548) 2.632 1.352 ( -1.422 2.684 -2.038) 3.658 1.365 ( 0.015 0.319 -0.671) 0.743 1.368 ( -0.978 0.538 2.369) 2.619 1.403 ( -1.021 -0.733 3.116) 3.360 1.420 ( -2.228 0.034 5.129) 5.592 1.452 ( 0.429 1.094 3.167) 3.378 1.461 ( -0.140 1.781 3.285) 3.739 1.509 ( 3.208 -1.273 1.202) 3.654 1.549 ( 1.214 0.278 2.528) 2.818 1.558 ( -0.715 -0.122 -0.723) 1.024 1.584 ( 1.634 1.587 -0.411) 2.314 1.594 ( 0.972 1.189 -0.303) 1.566 1.617 ( -0.225 0.971 0.877) 1.327 1.631 ( -0.763 1.080 0.736) 1.513 1.656 ( -2.932 1.685 -0.863) 3.490 1.668 ( 1.833 0.432 -0.041) 1.884 1.713 ( -1.274 -0.042 -1.671) 2.102 1.734 ( 1.034 3.147 1.219) 3.529 1.758 ( -0.990 2.143 1.513) 2.804 1.795 ( 3.269 -0.866 0.313) 3.396 1.861 ( -1.385 -0.565 -0.576) 1.603 1.873 ( 3.840 -0.209 -1.529) 4.138 1.914 ( 0.641 1.514 1.059) 1.955 1.919 ( 2.876 1.947 -2.944) 4.553 1.978 ( 2.700 0.769 0.505) 2.852 1.987 ( 1.541 5.199 -1.389) 5.598 1.993 ( -0.207 3.412 -3.289) 4.744 2.015 ( -0.768 3.671 -1.867) 4.189 2.087 ( -1.580 0.865 -3.807) 4.211 2.238 ( 1.657 -1.766 2.001) 3.142 2.265 ( 2.130 -1.360 2.798) 3.771 2.281 ( 1.881 -0.919 0.650) 2.192 2.312 ( -0.836 -1.444 1.033) 1.962 2.318 ( 1.190 -0.358 3.419) 3.638 2.340 ( -0.985 -0.987 0.509) 1.485 2.347 ( -0.710 -0.900 -0.038) 1.147 2.375 ( -0.246 0.719 0.298) 0.816 2.389 ( 0.332 0.543 1.222) 1.378 2.408 ( 0.173 0.146 2.632) 2.642 2.432 ( 3.860 -1.086 -2.444) 4.697 2.439 ( -2.895 0.931 2.105) 3.698 2.549 ( -5.943 0.090 2.381) 6.403 2.557 ( 0.492 -0.356 -1.438) 1.561 2.589 ( -2.131 0.312 -1.920) 2.886 2.623 ( -5.808 -1.166 -1.024) 6.011 2.637 ( -0.776 -1.842 -0.455) 2.050 2.644 ( -1.492 -0.808 -0.595) 1.798 2.687 ( -0.432 -2.020 -3.261) 3.860 2.699 ( -0.849 -2.147 -2.327) 3.278 2.727 ( -2.059 0.440 0.610) 2.192 2.732 ( -1.357 0.386 -0.008) 1.410 2.801 ( -0.375 0.174 -1.511) 1.567 2.804 ( -0.607 0.725 -1.608) 1.865 2.873 ( 0.933 -1.782 4.124) 4.589 2.900 ( -0.884 -2.132 3.732) 4.388 2.968 ( 1.261 -1.518 5.315) 5.670 2.996 ( -0.931 -1.904 4.956) 5.391 3.148 ( 0.805 0.931 -3.482) 3.693 3.172 ( -1.078 0.957 -2.604) 2.976 3.201 ( 1.607 1.950 -5.179) 5.763 3.220 ( 2.398 0.445 -3.475) 4.245 3.258 ( 3.393 0.355 -1.681) 3.804 3.277 ( 6.360 -0.599 -1.241) 6.508 3.384 ( -4.721 -0.939 0.110) 4.815 3.413 ( -4.402 -1.357 -1.861) 4.968 3.656 ( 2.280 -0.802 -0.532) 2.475 3.675 ( 1.049 -0.929 -0.447) 1.470 3.698 ( 1.580 -1.994 -0.005) 2.544 3.717 ( 0.441 -1.777 -1.039) 2.106 3.874 ( 0.379 -4.160 3.050) 5.173 3.893 ( -0.511 -3.409 2.296) 4.142 3.923 ( 1.472 -3.459 1.763) 4.152 3.955 ( -0.729 -4.065 0.144) 4.132 4.035 ( 0.303 2.571 0.927) 2.750 4.049 ( -0.691 1.805 0.871) 2.120 4.074 ( -0.004 1.957 -0.686) 2.074 4.079 ( -0.352 1.443 -0.741) 1.660 5.221 ( 1.190 3.843 1.137) 4.180 5.252 ( -1.643 5.157 0.916) 5.489 5.267 ( 1.683 1.683 -0.742) 2.493 5.303 ( -1.117 2.125 -1.009) 2.604 5.548 ( 3.037 -1.784 3.157) 4.729 5.559 ( 1.884 -1.129 3.143) 3.834 5.636 ( 1.543 0.055 -0.820) 1.748 5.639 ( 2.167 0.331 0.229) 2.204 5.657 ( 1.346 1.727 2.184) 3.093 5.684 ( -1.366 0.822 0.178) 1.605 5.840 ( 2.054 -1.347 2.551) 3.542 5.965 ( -5.651 -2.299 -1.765) 6.351 6.068 ( 5.430 -6.893 -1.888) 8.975 6.195 ( -3.471 -4.680 -3.252) 6.673 6.256 ( 0.793 -3.248 -3.478) 4.825 6.269 ( -0.427 -3.364 -4.049) 5.281 6.587 ( 0.245 0.390 0.192) 0.499 6.591 ( 0.237 -0.474 0.021) 0.531 6.625 ( -0.907 -1.602 1.358) 2.288 6.662 ( -0.779 0.743 -0.080) 1.079 6.678 ( -0.815 -0.235 1.162) 1.439 6.696 ( -3.060 -1.138 0.658) 3.330 6.723 ( 1.201 -0.776 -1.389) 1.994 6.764 ( -1.336 -1.863 -1.593) 2.791 6.852 ( 1.378 -0.389 -0.205) 1.447 6.855 ( 1.470 -0.772 0.421) 1.713 6.904 ( 3.038 -1.720 -1.215) 3.697 6.927 ( 1.859 -3.203 -0.785) 3.786 7.006 ( 0.396 2.702 0.581) 2.792 7.047 ( -2.171 0.201 -0.419) 2.220 7.064 ( -0.316 0.815 -0.531) 1.023 7.103 ( -2.537 -0.733 -1.372) 2.976 7.171 ( 0.278 0.864 0.723) 1.161 7.185 ( -0.745 1.228 0.054) 1.437 7.239 ( 1.881 0.664 -0.462) 2.047 7.274 ( -0.525 1.018 -1.814) 2.145 7.348 ( 1.508 -0.832 1.767) 2.468 7.397 ( -2.502 -0.892 0.957) 2.824 7.573 ( 4.147 -1.369 0.807) 4.440 7.610 ( 1.363 -1.797 -0.009) 2.256 7.641 ( 0.093 -0.820 0.258) 0.865 7.697 ( -2.462 -0.951 -0.587) 2.704 7.770 ( 0.292 -1.799 0.445) 1.876 7.816 ( -2.657 -1.791 -0.701) 3.280 ======================= Grid point 27 (13/24) ======================= q-point: ( 0.00 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.510 ( 0.000 11.134 3.583) 11.697 0.572 ( 0.000 12.229 -2.129) 12.412 0.749 ( 0.000 5.059 -0.195) 5.063 0.838 ( 0.000 2.913 -6.930) 7.517 0.929 ( 0.000 0.375 -1.673) 1.715 0.961 ( 0.000 3.372 1.505) 3.692 0.964 ( 0.000 2.077 -3.082) 3.717 1.011 ( 0.000 -0.117 -0.860) 0.868 1.019 ( 0.000 3.687 0.371) 3.706 1.025 ( 0.000 -1.966 -1.110) 2.258 1.082 ( 0.000 7.300 3.032) 7.905 1.101 ( 0.000 0.660 -0.321) 0.734 1.108 ( 0.000 0.834 0.539) 0.993 1.111 ( 0.000 6.399 1.225) 6.515 1.170 ( 0.000 -1.934 2.262) 2.976 1.198 ( 0.000 -2.159 -1.677) 2.733 1.212 ( 0.000 -0.692 -0.878) 1.118 1.260 ( 0.000 0.086 -1.888) 1.890 1.265 ( 0.000 2.618 1.628) 3.083 1.325 ( 0.000 2.466 -1.113) 2.705 1.327 ( 0.000 0.828 -0.397) 0.918 1.353 ( 0.000 3.499 0.404) 3.522 1.369 ( 0.000 0.454 2.110) 2.158 1.396 ( 0.000 5.704 1.367) 5.865 1.408 ( 0.000 1.478 3.961) 4.228 1.422 ( 0.000 0.789 3.604) 3.689 1.433 ( 0.000 3.636 0.220) 3.643 1.468 ( 0.000 3.291 4.491) 5.568 1.475 ( 0.000 2.375 4.362) 4.967 1.514 ( 0.000 2.358 -1.483) 2.785 1.522 ( 0.000 6.748 -1.728) 6.965 1.564 ( 0.000 1.751 3.870) 4.248 1.566 ( 0.000 4.922 -2.185) 5.385 1.576 ( 0.000 -0.272 0.042) 0.275 1.602 ( 0.000 1.068 1.035) 1.487 1.625 ( 0.000 0.796 -5.775) 5.830 1.670 ( 0.000 0.465 -0.377) 0.599 1.701 ( 0.000 0.388 -1.112) 1.177 1.716 ( 0.000 3.500 -1.649) 3.869 1.737 ( 0.000 -1.190 -0.131) 1.198 1.749 ( 0.000 3.246 1.681) 3.655 1.818 ( 0.000 5.458 2.160) 5.870 1.822 ( 0.000 3.690 -0.089) 3.691 1.862 ( 0.000 3.116 -1.457) 3.440 1.892 ( 0.000 4.747 0.653) 4.792 1.906 ( 0.000 2.461 -3.459) 4.245 1.940 ( 0.000 1.586 4.280) 4.565 1.978 ( 0.000 0.256 1.264) 1.290 2.049 ( 0.000 2.003 -5.130) 5.507 2.066 ( 0.000 2.399 -3.814) 4.506 2.100 ( 0.000 3.526 -0.459) 3.556 2.116 ( 0.000 2.596 -1.060) 2.804 2.206 ( 0.000 -0.903 1.858) 2.066 2.211 ( 0.000 -1.358 1.449) 1.986 2.224 ( 0.000 -0.984 2.627) 2.805 2.288 ( 0.000 -0.981 2.028) 2.253 2.294 ( 0.000 -2.407 -1.228) 2.702 2.308 ( 0.000 -1.854 -2.050) 2.764 2.324 ( 0.000 -1.593 1.197) 1.992 2.357 ( 0.000 -0.426 0.459) 0.626 2.385 ( 0.000 -1.863 1.239) 2.237 2.390 ( 0.000 -0.367 1.751) 1.789 2.415 ( 0.000 0.640 0.057) 0.642 2.495 ( 0.000 0.283 0.853) 0.899 2.516 ( 0.000 -2.316 -0.533) 2.376 2.579 ( 0.000 -1.689 1.754) 2.435 2.595 ( 0.000 -2.600 -4.749) 5.414 2.615 ( 0.000 -3.567 -3.447) 4.960 2.650 ( 0.000 0.299 -0.598) 0.669 2.656 ( 0.000 0.833 -0.468) 0.956 2.680 ( 0.000 1.282 1.492) 1.967 2.728 ( 0.000 0.388 0.329) 0.508 2.759 ( 0.000 -0.310 -1.466) 1.499 2.777 ( 0.000 -2.093 -0.624) 2.184 2.818 ( 0.000 -1.397 1.688) 2.191 2.820 ( 0.000 0.335 -0.105) 0.352 2.875 ( 0.000 -1.079 2.636) 2.848 2.918 ( 0.000 -0.068 2.959) 2.960 2.921 ( 0.000 -1.292 5.150) 5.310 2.963 ( 0.000 -2.268 4.835) 5.340 3.108 ( 0.000 -0.782 0.274) 0.828 3.128 ( 0.000 -1.241 -1.005) 1.597 3.177 ( 0.000 1.612 -5.057) 5.308 3.224 ( 0.000 1.507 -3.625) 3.926 3.233 ( 0.000 0.750 -3.129) 3.217 3.251 ( 0.000 -0.175 -4.189) 4.192 3.418 ( 0.000 -1.044 -0.780) 1.303 3.430 ( 0.000 -1.417 -2.113) 2.544 3.587 ( 0.000 -1.613 1.352) 2.105 3.617 ( 0.000 -1.988 -0.056) 1.988 3.646 ( 0.000 -0.895 0.402) 0.981 3.665 ( 0.000 -1.597 -0.549) 1.688 3.798 ( 0.000 -3.020 3.576) 4.681 3.831 ( 0.000 -3.152 1.588) 3.530 3.836 ( 0.000 -2.436 1.339) 2.780 3.874 ( 0.000 -3.564 -0.080) 3.565 4.085 ( 0.000 2.124 0.163) 2.130 4.087 ( 0.000 1.527 0.237) 1.546 4.105 ( 0.000 0.916 -0.616) 1.104 4.110 ( 0.000 1.392 -0.742) 1.578 5.281 ( 0.000 2.512 0.149) 2.517 5.287 ( 0.000 4.992 -0.111) 4.994 5.332 ( 0.000 0.403 0.038) 0.405 5.350 ( 0.000 -0.308 -0.768) 0.827 5.486 ( 0.000 0.912 1.093) 1.423 5.509 ( 0.000 0.467 0.174) 0.498 5.543 ( 0.000 -1.193 3.312) 3.521 5.616 ( 0.000 -1.073 -0.660) 1.260 5.694 ( 0.000 3.144 0.093) 3.145 5.712 ( 0.000 0.357 -0.379) 0.520 5.802 ( 0.000 -1.120 4.421) 4.561 5.901 ( 0.000 1.788 4.586) 4.922 6.028 ( 0.000 -5.468 -5.272) 7.596 6.166 ( 0.000 -1.882 1.194) 2.228 6.181 ( 0.000 -5.304 -5.869) 7.911 6.207 ( 0.000 -2.914 -1.084) 3.109 6.508 ( 0.000 -2.711 0.634) 2.784 6.578 ( 0.000 -4.691 -1.413) 4.899 6.629 ( 0.000 -1.661 0.667) 1.790 6.629 ( 0.000 -1.458 -0.728) 1.629 6.692 ( 0.000 -3.377 -0.460) 3.408 6.693 ( 0.000 -2.022 -0.602) 2.110 6.719 ( 0.000 -1.029 -1.339) 1.688 6.720 ( 0.000 -1.154 -0.087) 1.157 6.846 ( 0.000 0.283 1.687) 1.710 6.854 ( 0.000 0.658 2.130) 2.230 6.865 ( 0.000 3.789 -0.567) 3.831 6.886 ( 0.000 2.678 -1.453) 3.047 7.037 ( 0.000 -1.979 1.067) 2.249 7.065 ( 0.000 1.905 1.202) 2.252 7.100 ( 0.000 0.729 -0.440) 0.851 7.118 ( 0.000 -1.309 -2.291) 2.638 7.174 ( 0.000 0.033 1.275) 1.275 7.196 ( 0.000 0.056 0.512) 0.515 7.254 ( 0.000 1.435 0.091) 1.438 7.297 ( 0.000 2.701 -0.124) 2.703 7.318 ( 0.000 -0.868 -0.832) 1.203 7.431 ( 0.000 -0.804 -3.811) 3.895 7.469 ( 0.000 -1.264 4.195) 4.381 7.535 ( 0.000 -3.272 0.591) 3.325 7.620 ( 0.000 -1.115 0.191) 1.131 7.670 ( 0.000 -2.270 -1.716) 2.846 7.758 ( 0.000 -1.282 1.512) 1.982 7.810 ( 0.000 -2.242 -0.623) 2.326 ======================= Grid point 28 (14/24) ======================= q-point: ( 0.33 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.644 ( 7.765 8.269 0.998) 11.388 0.686 ( 7.341 8.798 0.893) 11.493 0.792 ( 0.937 3.719 0.471) 3.864 0.870 ( -1.140 4.883 -2.499) 5.603 0.893 ( -1.343 4.226 -2.894) 5.295 0.915 ( -2.995 2.131 -2.513) 4.453 0.931 ( -0.530 2.566 -1.925) 3.251 0.983 ( -1.330 -0.161 -0.695) 1.509 1.017 ( 0.210 -0.087 0.943) 0.970 1.041 ( -1.700 -0.281 -0.197) 1.734 1.089 ( 0.988 0.163 -1.104) 1.490 1.099 ( 0.657 2.225 0.057) 2.320 1.116 ( 1.434 3.254 -0.861) 3.658 1.152 ( 0.519 -0.116 -1.240) 1.350 1.178 ( 2.856 6.289 2.763) 7.439 1.196 ( 0.864 -0.274 0.197) 0.927 1.225 ( 0.531 1.069 -0.420) 1.265 1.255 ( -0.905 1.373 1.423) 2.175 1.288 ( 0.084 -0.208 0.379) 0.441 1.316 ( 1.542 -1.950 -0.761) 2.600 1.334 ( -0.824 2.339 -0.304) 2.498 1.361 ( 0.345 3.261 -1.282) 3.521 1.373 ( -1.117 2.215 4.302) 4.966 1.378 ( -1.012 3.502 1.195) 3.836 1.392 ( 0.278 0.367 3.657) 3.686 1.416 ( -0.715 2.995 3.071) 4.349 1.441 ( 0.273 8.048 0.755) 8.088 1.452 ( 0.644 -0.731 4.390) 4.497 1.473 ( -2.335 5.382 1.309) 6.011 1.498 ( -2.843 5.788 1.826) 6.702 1.517 ( 0.970 1.959 0.180) 2.194 1.543 ( -1.045 1.081 2.035) 2.530 1.578 ( 2.237 2.848 -0.949) 3.744 1.583 ( 1.023 -0.489 -0.662) 1.314 1.650 ( 0.159 0.577 -0.511) 0.787 1.654 ( -0.116 4.356 -2.205) 4.884 1.662 ( 0.391 0.740 -0.722) 1.106 1.671 ( 0.960 -0.053 -1.467) 1.754 1.708 ( -1.253 1.901 -3.809) 4.438 1.725 ( -1.720 3.763 1.193) 4.306 1.788 ( 3.744 1.394 -0.553) 4.033 1.809 ( -0.566 4.517 -0.926) 4.645 1.827 ( 0.010 3.627 1.460) 3.910 1.868 ( -0.626 1.053 2.119) 2.448 1.901 ( 2.293 3.107 0.014) 3.862 1.941 ( 0.012 1.127 1.421) 1.814 1.967 ( 2.595 2.499 -1.898) 4.072 1.991 ( 0.769 0.413 -0.108) 0.879 2.056 ( 1.079 2.662 -4.045) 4.961 2.076 ( 0.952 2.739 -3.075) 4.227 2.088 ( -0.210 3.900 -0.473) 3.935 2.120 ( -0.653 2.314 -1.086) 2.639 2.213 ( 1.372 -0.789 1.342) 2.075 2.234 ( 0.791 -1.751 1.379) 2.365 2.264 ( 1.677 -0.937 0.011) 1.921 2.286 ( -0.322 -1.071 0.012) 1.118 2.298 ( 0.524 -1.236 1.158) 1.773 2.323 ( -0.391 -1.034 1.356) 1.749 2.337 ( 2.378 -0.566 0.133) 2.448 2.371 ( 0.335 -0.761 1.254) 1.505 2.396 ( 1.918 -0.323 -0.271) 1.964 2.402 ( 0.779 -0.458 2.801) 2.943 2.424 ( 3.322 0.085 0.258) 3.333 2.452 ( -2.918 0.420 1.453) 3.287 2.529 ( 0.335 -3.144 -0.322) 3.179 2.552 ( -6.496 -0.221 0.841) 6.554 2.579 ( -1.905 -2.104 -1.959) 3.449 2.586 ( -2.494 -3.021 -1.576) 4.222 2.598 ( -2.837 -0.814 -1.707) 3.409 2.621 ( -0.522 -0.965 -2.117) 2.385 2.639 ( -3.617 -1.463 -2.030) 4.399 2.667 ( -6.582 -0.738 -1.572) 6.807 2.736 ( 0.210 0.648 1.450) 1.602 2.752 ( -0.524 1.079 1.712) 2.090 2.795 ( 1.101 -0.764 -1.334) 1.891 2.806 ( 0.147 -0.597 -1.264) 1.406 2.846 ( 0.190 -0.720 3.956) 4.025 2.871 ( -1.250 -0.596 4.807) 5.002 2.933 ( 0.801 -1.898 4.873) 5.291 2.951 ( -0.667 -2.631 4.691) 5.420 3.173 ( 0.767 1.346 -3.642) 3.958 3.189 ( 0.699 0.449 -2.530) 2.663 3.217 ( 2.475 -0.157 -1.882) 3.113 3.228 ( 2.041 0.253 -4.366) 4.826 3.256 ( 3.384 -0.531 -1.872) 3.904 3.270 ( 2.321 -0.234 -2.592) 3.487 3.360 ( -4.412 -1.376 0.202) 4.626 3.379 ( -4.379 -2.002 -1.302) 4.988 3.635 ( 2.833 -1.318 0.102) 3.126 3.653 ( 2.130 -1.300 -0.459) 2.537 3.662 ( 0.569 -1.316 0.281) 1.461 3.684 ( 0.072 -1.402 -1.032) 1.742 3.804 ( 1.146 -2.722 3.275) 4.410 3.831 ( -0.656 -2.678 2.228) 3.545 3.855 ( 1.471 -3.432 1.117) 3.897 3.878 ( -0.207 -3.687 -0.210) 3.699 4.081 ( -0.152 2.039 0.272) 2.063 4.083 ( -0.266 1.624 0.286) 1.670 4.104 ( -0.037 1.049 -0.693) 1.258 4.107 ( -0.232 1.311 -0.769) 1.538 5.309 ( 2.028 2.812 0.149) 3.470 5.316 ( 2.056 5.496 -0.201) 5.872 5.345 ( -0.041 3.021 0.215) 3.029 5.357 ( -1.002 4.234 -0.257) 4.359 5.501 ( 1.790 -2.545 3.181) 4.449 5.526 ( -0.186 -2.343 3.720) 4.400 5.613 ( 3.890 -2.606 -1.460) 4.905 5.629 ( 0.919 -1.352 -0.878) 1.855 5.707 ( 0.868 1.849 0.722) 2.167 5.717 ( 1.206 3.188 1.037) 3.563 5.808 ( 1.398 -1.734 2.587) 3.414 5.919 ( -3.992 -1.802 -1.201) 4.542 5.969 ( 1.950 -3.113 0.518) 3.710 6.104 ( -5.533 -3.936 -1.969) 7.069 6.177 ( 0.022 -4.988 -4.112) 6.465 6.189 ( -0.962 -4.494 -2.985) 5.480 6.547 ( 3.136 -2.464 0.856) 4.080 6.566 ( 0.174 -2.680 -0.093) 2.688 6.598 ( -1.880 -1.337 1.008) 2.518 6.636 ( -2.450 -2.461 -0.364) 3.491 6.659 ( -0.619 -2.012 1.302) 2.475 6.676 ( -0.952 -1.064 -0.348) 1.470 6.707 ( -0.432 -1.441 -1.756) 2.313 6.715 ( -0.495 -2.940 -0.646) 3.051 6.855 ( 1.385 0.972 1.247) 2.102 6.879 ( 0.309 2.959 -0.251) 2.985 6.885 ( 2.282 -0.357 -0.708) 2.416 6.909 ( 0.973 1.464 -0.998) 2.021 7.029 ( -0.638 -1.364 0.379) 1.553 7.043 ( -1.528 1.127 0.796) 2.059 7.071 ( -0.993 -0.515 -1.082) 1.556 7.089 ( -1.989 -0.608 -1.022) 2.317 7.188 ( 1.037 0.857 1.061) 1.714 7.212 ( -0.578 1.388 -0.073) 1.506 7.249 ( 1.722 0.130 0.449) 1.784 7.293 ( -1.493 0.202 -1.983) 2.490 7.346 ( 2.254 1.357 1.743) 3.156 7.391 ( -1.799 0.697 0.764) 2.075 7.537 ( 3.146 -2.433 -0.134) 3.980 7.560 ( 1.151 -3.318 -0.164) 3.516 7.627 ( 1.139 -0.468 0.804) 1.471 7.679 ( -0.740 -0.790 -1.136) 1.569 7.728 ( -0.611 -2.241 1.042) 2.546 7.775 ( -2.677 -2.327 -0.806) 3.637 ======================= Grid point 30 (15/24) ======================= q-point: ( 0.00 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.720 ( 0.000 9.716 1.701) 9.864 0.779 ( 0.000 8.374 -2.391) 8.708 0.829 ( 0.000 1.995 -0.442) 2.044 0.906 ( 0.000 1.637 -5.819) 6.045 0.934 ( 0.000 -0.451 1.034) 1.128 0.957 ( 0.000 -2.086 1.472) 2.553 0.961 ( 0.000 -1.389 0.056) 1.390 1.014 ( 0.000 -2.748 1.321) 3.049 1.029 ( 0.000 3.047 -0.080) 3.048 1.032 ( 0.000 1.966 -3.602) 4.104 1.055 ( 0.000 -1.532 -2.387) 2.836 1.071 ( 0.000 -3.079 0.477) 3.116 1.125 ( 0.000 0.774 -0.954) 1.229 1.131 ( 0.000 -2.173 -0.791) 2.313 1.142 ( 0.000 -1.206 -0.768) 1.430 1.173 ( 0.000 -2.886 -2.929) 4.112 1.251 ( 0.000 0.374 0.060) 0.379 1.264 ( 0.000 -0.164 1.382) 1.392 1.338 ( 0.000 0.923 4.817) 4.905 1.346 ( 0.000 0.300 2.951) 2.966 1.353 ( 0.000 3.106 0.623) 3.168 1.364 ( 0.000 -0.403 1.803) 1.848 1.411 ( 0.000 1.723 3.393) 3.805 1.429 ( 0.000 -0.394 4.001) 4.020 1.443 ( 0.000 2.663 2.277) 3.504 1.471 ( 0.000 6.825 3.960) 7.890 1.473 ( 0.000 0.223 1.722) 1.737 1.535 ( 0.000 1.561 -2.550) 2.990 1.540 ( 0.000 2.364 0.886) 2.524 1.550 ( 0.000 -0.263 -2.353) 2.368 1.553 ( 0.000 0.470 -1.671) 1.736 1.597 ( 0.000 -1.528 -2.931) 3.306 1.605 ( 0.000 1.877 -0.950) 2.103 1.615 ( 0.000 -1.742 0.835) 1.932 1.648 ( 0.000 1.447 -3.796) 4.062 1.665 ( 0.000 -0.282 -2.868) 2.882 1.708 ( 0.000 4.398 1.567) 4.669 1.743 ( 0.000 2.376 -0.457) 2.419 1.780 ( 0.000 5.810 0.930) 5.884 1.785 ( 0.000 7.651 -1.205) 7.745 1.820 ( 0.000 5.245 3.416) 6.259 1.888 ( 0.000 -0.019 3.746) 3.746 1.893 ( 0.000 2.678 1.789) 3.221 1.905 ( 0.000 -1.230 1.313) 1.799 1.927 ( 0.000 -5.552 1.831) 5.846 1.939 ( 0.000 -0.955 -0.109) 0.961 1.968 ( 0.000 3.378 -2.628) 4.280 1.976 ( 0.000 2.691 -1.055) 2.890 2.064 ( 0.000 0.340 -5.691) 5.701 2.082 ( 0.000 -0.752 -5.180) 5.234 2.144 ( 0.000 0.938 0.207) 0.960 2.154 ( 0.000 0.322 0.207) 0.383 2.193 ( 0.000 -0.479 -0.046) 0.481 2.198 ( 0.000 -1.034 0.468) 1.135 2.218 ( 0.000 2.063 0.262) 2.080 2.257 ( 0.000 -1.818 -0.355) 1.852 2.262 ( 0.000 -0.251 0.193) 0.316 2.282 ( 0.000 -1.359 0.005) 1.359 2.302 ( 0.000 0.267 0.835) 0.877 2.338 ( 0.000 -2.643 0.108) 2.645 2.362 ( 0.000 0.518 2.576) 2.628 2.373 ( 0.000 -0.665 2.912) 2.987 2.437 ( 0.000 1.001 -0.425) 1.088 2.464 ( 0.000 -2.337 0.458) 2.381 2.496 ( 0.000 -0.132 -1.267) 1.274 2.525 ( 0.000 -3.276 -3.860) 5.062 2.558 ( 0.000 0.260 -0.910) 0.946 2.575 ( 0.000 -1.120 -2.532) 2.769 2.664 ( 0.000 0.404 -0.181) 0.443 2.666 ( 0.000 0.151 -0.208) 0.257 2.711 ( 0.000 1.677 2.797) 3.261 2.737 ( 0.000 0.718 -0.849) 1.112 2.740 ( 0.000 -1.451 1.803) 2.314 2.751 ( 0.000 -0.647 -1.418) 1.559 2.808 ( 0.000 0.380 0.983) 1.053 2.820 ( 0.000 -0.456 -0.112) 0.469 2.871 ( 0.000 0.707 3.473) 3.544 2.899 ( 0.000 -1.493 5.229) 5.438 2.918 ( 0.000 0.003 3.855) 3.855 2.924 ( 0.000 -1.159 4.017) 4.181 3.097 ( 0.000 -0.223 0.159) 0.274 3.105 ( 0.000 -0.991 -0.274) 1.028 3.203 ( 0.000 1.186 -5.197) 5.330 3.228 ( 0.000 -1.363 -4.745) 4.937 3.243 ( 0.000 0.270 -4.145) 4.153 3.244 ( 0.000 0.207 -4.260) 4.265 3.406 ( 0.000 -0.245 -0.539) 0.592 3.409 ( 0.000 -0.628 -1.033) 1.209 3.569 ( 0.000 -0.066 1.108) 1.110 3.583 ( 0.000 -1.363 0.407) 1.423 3.634 ( 0.000 -0.279 0.420) 0.504 3.639 ( 0.000 -0.893 0.038) 0.893 3.767 ( 0.000 -0.408 2.734) 2.765 3.781 ( 0.000 -1.846 2.157) 2.839 3.810 ( 0.000 -0.279 0.856) 0.901 3.824 ( 0.000 -1.680 0.290) 1.705 4.108 ( 0.000 0.762 -0.118) 0.771 4.115 ( 0.000 0.087 -0.400) 0.410 4.118 ( 0.000 1.109 -0.401) 1.179 4.127 ( 0.000 0.219 -0.708) 0.741 5.330 ( 0.000 0.472 0.466) 0.663 5.335 ( 0.000 -0.541 0.295) 0.616 5.336 ( 0.000 2.220 1.007) 2.438 5.364 ( 0.000 1.200 0.296) 1.236 5.496 ( 0.000 1.239 0.975) 1.577 5.517 ( 0.000 0.044 0.316) 0.319 5.532 ( 0.000 0.488 2.028) 2.086 5.574 ( 0.000 -3.195 0.160) 3.199 5.721 ( 0.000 0.628 0.387) 0.738 5.732 ( 0.000 -0.020 0.125) 0.126 5.822 ( 0.000 3.777 0.788) 3.858 5.917 ( 0.000 -5.707 -3.174) 6.530 5.968 ( 0.000 4.785 0.217) 4.790 6.072 ( 0.000 -5.783 -3.326) 6.671 6.144 ( 0.000 -0.236 0.683) 0.723 6.160 ( 0.000 -1.829 -0.068) 1.831 6.476 ( 0.000 -0.335 -0.782) 0.851 6.501 ( 0.000 -2.909 -1.470) 3.259 6.610 ( 0.000 -0.057 0.389) 0.393 6.617 ( 0.000 0.319 -0.104) 0.336 6.633 ( 0.000 -2.359 0.093) 2.361 6.644 ( 0.000 -2.344 -0.413) 2.380 6.699 ( 0.000 -0.700 -0.791) 1.056 6.700 ( 0.000 -0.758 -1.384) 1.578 6.856 ( 0.000 0.555 2.133) 2.204 6.861 ( 0.000 0.102 2.308) 2.310 6.944 ( 0.000 2.892 -0.123) 2.895 6.962 ( 0.000 4.438 -0.761) 4.503 7.002 ( 0.000 -1.037 0.904) 1.376 7.065 ( 0.000 -3.820 -1.524) 4.113 7.092 ( 0.000 0.805 0.939) 1.237 7.103 ( 0.000 -0.301 0.359) 0.468 7.180 ( 0.000 0.519 0.914) 1.051 7.190 ( 0.000 -0.504 0.602) 0.785 7.280 ( 0.000 1.223 -0.130) 1.229 7.300 ( 0.000 -0.969 -0.642) 1.163 7.362 ( 0.000 3.724 -0.977) 3.850 7.416 ( 0.000 -1.258 -2.742) 3.017 7.452 ( 0.000 -0.431 1.097) 1.179 7.470 ( 0.000 -2.891 0.050) 2.892 7.609 ( 0.000 0.204 0.968) 0.989 7.630 ( 0.000 -1.784 0.399) 1.828 7.749 ( 0.000 0.393 0.340) 0.520 7.771 ( 0.000 -1.742 -0.463) 1.802 ======================= Grid point 31 (16/24) ======================= q-point: ( 0.33 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.807 ( 4.373 7.967 -0.899) 9.133 0.840 ( 2.698 6.504 -1.511) 7.202 0.882 ( 3.303 4.060 0.796) 5.294 0.916 ( 0.703 -0.576 -2.516) 2.675 0.949 ( -1.069 -0.717 -2.835) 3.113 0.952 ( 1.798 0.272 -0.433) 1.870 0.968 ( -2.958 0.853 -1.593) 3.467 0.994 ( 0.261 1.464 -0.867) 1.722 0.996 ( -0.872 -0.964 1.629) 2.084 1.043 ( -0.666 4.477 0.896) 4.614 1.082 ( 3.946 -5.231 0.983) 6.626 1.100 ( 0.764 0.417 -1.444) 1.686 1.103 ( 0.001 1.547 -0.719) 1.706 1.141 ( 0.618 -1.205 -0.571) 1.470 1.158 ( 0.809 -2.992 0.204) 3.106 1.176 ( -0.536 -4.256 -0.264) 4.297 1.255 ( -0.294 -0.200 -0.020) 0.356 1.261 ( 0.242 -1.495 0.123) 1.520 1.281 ( -2.220 0.813 1.478) 2.788 1.297 ( -2.173 -0.123 1.383) 2.579 1.376 ( 0.162 1.373 1.967) 2.404 1.386 ( 0.669 0.400 3.183) 3.277 1.395 ( -1.549 0.903 2.768) 3.298 1.409 ( -0.707 -0.029 4.100) 4.161 1.441 ( 0.622 2.966 1.175) 3.250 1.468 ( -0.641 1.486 1.893) 2.490 1.493 ( -1.576 -0.917 -1.449) 2.329 1.495 ( 1.371 4.265 1.372) 4.686 1.512 ( -0.707 0.532 -0.349) 0.951 1.557 ( -0.969 2.615 0.113) 2.791 1.589 ( 0.558 0.861 -0.644) 1.211 1.593 ( 0.410 -0.916 -0.316) 1.052 1.617 ( 0.761 2.528 -3.054) 4.037 1.629 ( 0.459 1.472 -2.359) 2.818 1.654 ( 0.134 -0.526 -2.828) 2.880 1.666 ( -0.172 -0.640 -3.957) 4.012 1.732 ( 2.195 3.100 3.524) 5.181 1.744 ( 0.232 9.236 2.241) 9.507 1.786 ( -0.223 3.573 1.574) 3.910 1.812 ( 0.497 4.867 0.245) 4.898 1.828 ( 2.468 3.822 -0.908) 4.639 1.865 ( -0.249 -0.114 1.345) 1.373 1.894 ( -0.486 1.793 1.140) 2.180 1.909 ( -1.333 1.396 -0.320) 1.957 1.937 ( 0.965 0.400 0.481) 1.150 1.948 ( -0.122 0.124 0.712) 0.733 1.975 ( 1.800 -1.529 0.182) 2.369 1.994 ( 0.143 -0.715 -1.326) 1.513 2.087 ( 2.129 0.880 -4.138) 4.737 2.100 ( 1.949 -0.193 -3.285) 3.824 2.137 ( -1.232 1.026 -0.379) 1.647 2.143 ( -0.950 -0.033 -0.571) 1.109 2.211 ( 1.067 0.737 0.634) 1.444 2.218 ( 0.200 0.822 0.139) 0.858 2.243 ( 1.607 -1.703 0.518) 2.398 2.256 ( 0.225 -2.054 -0.016) 2.066 2.295 ( 2.822 1.056 0.141) 3.016 2.313 ( 1.664 0.442 -0.783) 1.892 2.320 ( 2.101 -0.757 0.756) 2.358 2.354 ( 0.653 -2.019 0.926) 2.316 2.374 ( 1.900 -0.050 1.597) 2.483 2.392 ( 1.372 -0.688 2.385) 2.836 2.422 ( 0.394 -0.506 2.087) 2.184 2.448 ( -0.808 -3.696 0.066) 3.784 2.469 ( -1.382 1.617 -1.430) 2.563 2.510 ( -1.949 -2.775 -2.511) 4.219 2.558 ( -2.950 0.113 -0.117) 2.955 2.563 ( -5.167 -0.294 0.328) 5.186 2.594 ( -2.190 0.492 -2.435) 3.312 2.609 ( -1.407 -0.642 -2.742) 3.148 2.640 ( -5.918 0.721 -0.694) 6.002 2.654 ( -6.645 -0.658 -1.049) 6.759 2.754 ( 1.049 1.090 0.637) 1.641 2.771 ( -0.133 0.883 1.251) 1.537 2.775 ( 1.246 -1.110 -0.568) 1.763 2.789 ( 0.163 -0.973 0.284) 1.027 2.852 ( 0.295 1.469 4.024) 4.293 2.875 ( -1.280 0.860 5.623) 5.830 2.898 ( -0.103 -2.706 4.625) 5.359 2.900 ( -0.341 -1.608 5.135) 5.392 3.186 ( 3.305 0.022 -2.542) 4.170 3.189 ( 3.337 -0.144 -1.754) 3.772 3.219 ( 0.316 0.260 -3.296) 3.321 3.223 ( 0.852 -0.210 -4.815) 4.894 3.251 ( 1.411 -0.044 -3.007) 3.322 3.259 ( 1.761 -0.760 -3.061) 3.612 3.340 ( -4.394 -0.442 0.077) 4.417 3.347 ( -4.554 -1.135 -0.492) 4.719 3.620 ( 2.767 -0.003 0.409) 2.797 3.630 ( 2.600 -0.878 -0.082) 2.745 3.649 ( 0.539 -0.089 0.260) 0.605 3.660 ( 0.518 -1.090 -0.313) 1.247 3.777 ( 1.035 -0.071 2.549) 2.752 3.799 ( 1.263 -2.203 1.586) 2.995 3.802 ( -0.767 -0.187 1.471) 1.669 3.822 ( -0.430 -2.072 0.453) 2.164 4.107 ( -0.012 0.893 -0.146) 0.905 4.112 ( -0.364 1.092 -0.282) 1.185 4.116 ( 0.075 0.083 -0.472) 0.485 4.121 ( -0.367 0.143 -0.636) 0.748 5.365 ( 2.228 2.973 1.207) 3.906 5.388 ( 1.769 1.920 1.053) 2.815 5.401 ( 3.279 1.200 0.565) 3.537 5.422 ( 4.943 0.392 1.281) 5.122 5.474 ( -2.344 1.767 0.216) 2.943 5.502 ( -1.434 1.420 1.464) 2.493 5.547 ( 2.116 -3.788 -1.063) 4.467 5.577 ( -0.028 -3.975 -0.632) 4.025 5.734 ( 2.122 1.294 0.961) 2.665 5.757 ( 2.656 -0.566 0.423) 2.748 5.804 ( -1.822 2.518 1.168) 3.320 5.866 ( -4.724 -3.514 -1.150) 5.999 5.979 ( 1.615 3.592 -0.438) 3.963 6.063 ( -2.847 -1.842 -2.769) 4.378 6.077 ( -2.176 -3.390 -1.048) 4.162 6.109 ( -3.019 -3.528 -1.697) 4.944 6.512 ( 3.036 -0.871 0.189) 3.164 6.520 ( 1.946 -1.664 -0.149) 2.564 6.580 ( -2.486 -0.233 0.684) 2.589 6.594 ( -3.166 -1.676 0.251) 3.592 6.632 ( 1.022 -0.357 0.379) 1.147 6.647 ( 0.387 -1.650 -0.589) 1.794 6.672 ( -1.748 -1.051 -0.057) 2.040 6.675 ( -1.534 -1.260 -0.708) 2.107 6.877 ( 2.382 0.955 0.215) 2.575 6.885 ( 2.530 0.072 -0.163) 2.536 6.941 ( -1.538 2.504 -0.285) 2.953 6.955 ( -2.534 2.337 -1.046) 3.603 7.003 ( 1.913 -0.488 0.761) 2.116 7.040 ( -0.222 -2.424 -1.081) 2.663 7.061 ( -2.272 0.750 0.911) 2.560 7.077 ( -2.141 -0.749 0.349) 2.295 7.207 ( 1.844 1.112 0.940) 2.349 7.226 ( 2.026 -0.470 0.138) 2.085 7.252 ( -1.373 0.892 0.530) 1.720 7.277 ( -1.674 -1.388 -0.511) 2.233 7.401 ( 2.091 3.736 0.087) 4.282 7.425 ( 0.081 2.467 -0.311) 2.488 7.480 ( 1.525 -3.375 -0.124) 3.706 7.490 ( 0.858 -3.523 -0.222) 3.632 7.630 ( 2.182 0.850 0.682) 2.439 7.657 ( 2.372 -1.689 -0.436) 2.945 7.707 ( -3.173 0.391 0.499) 3.236 7.732 ( -3.022 -1.965 -0.513) 3.641 ======================= Grid point 42 (17/24) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.418 ( 0.000 0.000 -6.161) 6.161 0.418 ( 0.000 0.000 6.161) 6.161 0.569 ( 0.000 0.000 -13.544) 13.544 0.569 ( 0.000 0.000 13.544) 13.544 0.820 ( 0.000 0.000 -11.704) 11.704 0.820 ( 0.000 0.000 11.704) 11.704 0.887 ( 0.000 0.000 -4.146) 4.146 0.887 ( 0.000 0.000 4.146) 4.146 0.913 ( 0.000 0.000 -0.579) 0.579 0.913 ( 0.000 0.000 0.579) 0.579 0.939 ( 0.000 0.000 -5.368) 5.368 0.939 ( 0.000 0.000 5.368) 5.368 1.081 ( 0.000 0.000 -0.041) 0.041 1.081 ( 0.000 0.000 0.041) 0.041 1.107 ( 0.000 0.000 -0.975) 0.975 1.107 ( 0.000 0.000 0.975) 0.975 1.127 ( 0.000 0.000 -1.080) 1.080 1.127 ( 0.000 0.000 1.080) 1.080 1.236 ( 0.000 0.000 -2.598) 2.598 1.236 ( 0.000 0.000 2.598) 2.598 1.309 ( 0.000 0.000 -0.816) 0.816 1.309 ( 0.000 0.000 0.816) 0.816 1.338 ( 0.000 0.000 -2.620) 2.620 1.338 ( 0.000 0.000 2.620) 2.620 1.418 ( 0.000 0.000 -2.709) 2.709 1.418 ( 0.000 0.000 2.709) 2.709 1.445 ( 0.000 0.000 -0.399) 0.399 1.445 ( 0.000 0.000 0.399) 0.399 1.466 ( 0.000 0.000 -2.964) 2.964 1.466 ( 0.000 0.000 2.964) 2.964 1.507 ( 0.000 0.000 -1.553) 1.553 1.507 ( 0.000 0.000 1.553) 1.553 1.542 ( 0.000 0.000 -0.941) 0.941 1.542 ( 0.000 0.000 0.941) 0.941 1.614 ( 0.000 0.000 -0.763) 0.763 1.614 ( 0.000 0.000 0.763) 0.763 1.680 ( 0.000 0.000 -2.590) 2.590 1.680 ( 0.000 0.000 2.590) 2.590 1.706 ( 0.000 0.000 -4.109) 4.109 1.706 ( 0.000 0.000 4.109) 4.109 1.721 ( 0.000 0.000 -0.413) 0.413 1.721 ( 0.000 0.000 0.413) 0.413 1.801 ( 0.000 0.000 -0.174) 0.174 1.801 ( 0.000 0.000 0.174) 0.174 1.811 ( 0.000 0.000 -0.950) 0.950 1.811 ( 0.000 0.000 0.950) 0.950 1.919 ( 0.000 0.000 -2.785) 2.785 1.919 ( 0.000 0.000 2.785) 2.785 1.953 ( 0.000 0.000 -2.121) 2.121 1.953 ( 0.000 0.000 2.121) 2.121 1.984 ( 0.000 0.000 -4.324) 4.324 1.984 ( 0.000 0.000 4.324) 4.324 2.270 ( 0.000 0.000 -1.189) 1.189 2.270 ( 0.000 0.000 1.189) 1.189 2.313 ( 0.000 0.000 -2.426) 2.426 2.313 ( 0.000 0.000 2.426) 2.426 2.343 ( 0.000 0.000 -1.525) 1.525 2.343 ( 0.000 0.000 1.525) 1.525 2.387 ( 0.000 0.000 -1.518) 1.518 2.387 ( 0.000 0.000 1.518) 1.518 2.422 ( 0.000 0.000 -1.957) 1.957 2.422 ( 0.000 0.000 1.957) 1.957 2.478 ( 0.000 0.000 -3.705) 3.705 2.478 ( 0.000 0.000 3.705) 3.705 2.528 ( 0.000 0.000 -5.069) 5.069 2.528 ( 0.000 0.000 5.069) 5.069 2.633 ( 0.000 0.000 -0.946) 0.946 2.633 ( 0.000 0.000 0.946) 0.946 2.686 ( 0.000 0.000 -2.010) 2.010 2.686 ( 0.000 0.000 2.010) 2.010 2.691 ( 0.000 0.000 -4.853) 4.853 2.691 ( 0.000 0.000 4.853) 4.853 2.729 ( 0.000 0.000 -1.611) 1.611 2.729 ( 0.000 0.000 1.611) 1.611 2.864 ( 0.000 0.000 -1.200) 1.200 2.864 ( 0.000 0.000 1.200) 1.200 2.994 ( 0.000 0.000 -6.226) 6.226 2.994 ( 0.000 0.000 6.226) 6.226 3.062 ( 0.000 0.000 -4.389) 4.389 3.062 ( 0.000 0.000 4.389) 4.389 3.067 ( 0.000 0.000 -6.677) 6.677 3.067 ( 0.000 0.000 6.677) 6.677 3.120 ( 0.000 0.000 -3.896) 3.896 3.120 ( 0.000 0.000 3.896) 3.896 3.146 ( 0.000 0.000 -1.859) 1.859 3.146 ( 0.000 0.000 1.859) 1.859 3.444 ( 0.000 0.000 -0.216) 0.216 3.444 ( 0.000 0.000 0.216) 0.216 3.658 ( 0.000 0.000 -0.722) 0.722 3.658 ( 0.000 0.000 0.722) 0.722 3.683 ( 0.000 0.000 -0.960) 0.960 3.683 ( 0.000 0.000 0.960) 0.960 3.947 ( 0.000 0.000 -0.564) 0.564 3.947 ( 0.000 0.000 0.564) 0.564 4.010 ( 0.000 0.000 -1.418) 1.418 4.010 ( 0.000 0.000 1.418) 1.418 4.043 ( 0.000 0.000 -1.592) 1.592 4.043 ( 0.000 0.000 1.592) 1.592 4.053 ( 0.000 0.000 -1.034) 1.034 4.053 ( 0.000 0.000 1.034) 1.034 5.204 ( 0.000 0.000 -1.654) 1.654 5.204 ( 0.000 0.000 1.654) 1.654 5.243 ( 0.000 0.000 -2.880) 2.880 5.243 ( 0.000 0.000 2.880) 2.880 5.502 ( 0.000 0.000 -0.792) 0.792 5.502 ( 0.000 0.000 0.792) 0.792 5.572 ( 0.000 0.000 -2.634) 2.634 5.572 ( 0.000 0.000 2.634) 2.634 5.673 ( 0.000 0.000 -1.635) 1.635 5.673 ( 0.000 0.000 1.635) 1.635 5.979 ( 0.000 0.000 -9.084) 9.084 5.979 ( 0.000 0.000 9.084) 9.084 6.165 ( 0.000 0.000 -8.300) 8.300 6.165 ( 0.000 0.000 8.300) 8.300 6.263 ( 0.000 0.000 -0.473) 0.473 6.263 ( 0.000 0.000 0.473) 0.473 6.557 ( 0.000 0.000 -2.136) 2.136 6.557 ( 0.000 0.000 2.136) 2.136 6.716 ( 0.000 0.000 -0.377) 0.377 6.716 ( 0.000 0.000 0.377) 0.377 6.728 ( 0.000 0.000 -0.822) 0.822 6.728 ( 0.000 0.000 0.822) 0.822 6.739 ( 0.000 0.000 -5.640) 5.640 6.739 ( 0.000 0.000 5.640) 5.640 6.822 ( 0.000 0.000 -0.729) 0.729 6.822 ( 0.000 0.000 0.729) 0.729 6.886 ( 0.000 0.000 -2.397) 2.397 6.886 ( 0.000 0.000 2.397) 2.397 6.997 ( 0.000 0.000 -2.429) 2.429 6.997 ( 0.000 0.000 2.429) 2.429 7.131 ( 0.000 0.000 -1.396) 1.396 7.131 ( 0.000 0.000 1.396) 1.396 7.167 ( 0.000 0.000 -0.217) 0.217 7.167 ( 0.000 0.000 0.217) 0.217 7.230 ( 0.000 0.000 -0.900) 0.900 7.230 ( 0.000 0.000 0.900) 0.900 7.381 ( 0.000 0.000 -3.360) 3.360 7.381 ( 0.000 0.000 3.360) 3.360 7.607 ( 0.000 0.000 -1.536) 1.536 7.607 ( 0.000 0.000 1.536) 1.536 7.663 ( 0.000 0.000 -2.763) 2.763 7.663 ( 0.000 0.000 2.763) 2.763 7.850 ( 0.000 0.000 -2.667) 2.667 7.850 ( 0.000 0.000 2.667) 2.667 ======================= Grid point 44 (18/24) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.601 ( 8.596 0.000 -6.184) 10.589 0.601 ( 8.596 0.000 6.184) 10.589 0.651 ( 6.069 0.000 -10.993) 12.557 0.651 ( 6.069 0.000 10.993) 12.557 0.797 ( -5.787 0.000 -7.301) 9.317 0.797 ( -5.787 0.000 7.301) 9.317 0.865 ( -1.131 0.000 -2.963) 3.172 0.865 ( -1.131 0.000 2.963) 3.172 0.887 ( 4.358 0.000 -2.556) 5.053 0.887 ( 4.358 0.000 2.556) 5.053 0.989 ( 2.564 0.000 -3.167) 4.075 0.989 ( 2.564 0.000 3.167) 4.075 1.050 ( -2.069 0.000 -1.423) 2.511 1.050 ( -2.069 0.000 1.423) 2.511 1.064 ( -5.836 0.000 -1.396) 6.000 1.064 ( -5.836 0.000 1.396) 6.000 1.177 ( 2.695 0.000 -1.500) 3.084 1.177 ( 2.695 0.000 1.500) 3.084 1.209 ( 0.914 0.000 -1.758) 1.981 1.209 ( 0.914 0.000 1.758) 1.981 1.312 ( -1.691 0.000 -1.743) 2.429 1.312 ( -1.691 0.000 1.743) 2.429 1.333 ( -0.894 0.000 -1.320) 1.594 1.333 ( -0.894 0.000 1.320) 1.594 1.414 ( 1.789 0.000 -2.881) 3.392 1.414 ( 1.789 0.000 2.881) 3.392 1.444 ( -1.088 0.000 -1.611) 1.944 1.444 ( -1.088 0.000 1.611) 1.944 1.453 ( -0.228 0.000 -0.641) 0.680 1.453 ( -0.228 0.000 0.641) 0.680 1.545 ( 0.115 0.000 -0.508) 0.521 1.545 ( 0.115 0.000 0.508) 0.521 1.556 ( 1.587 0.000 -1.838) 2.428 1.556 ( 1.587 0.000 1.838) 2.428 1.609 ( -2.917 0.000 -1.768) 3.411 1.609 ( -2.917 0.000 1.768) 3.411 1.640 ( 1.618 0.000 -1.802) 2.422 1.640 ( 1.618 0.000 1.802) 2.422 1.690 ( -1.113 0.000 -2.742) 2.959 1.690 ( -1.113 0.000 2.742) 2.959 1.769 ( 2.261 0.000 -3.234) 3.946 1.769 ( 2.261 0.000 3.234) 3.946 1.843 ( 1.443 0.000 -4.107) 4.353 1.843 ( 1.443 0.000 4.107) 4.353 1.854 ( 3.067 0.000 -2.410) 3.900 1.854 ( 3.067 0.000 2.410) 3.900 1.896 ( -0.880 0.000 -1.209) 1.495 1.896 ( -0.880 0.000 1.209) 1.495 1.926 ( -2.238 0.000 -2.216) 3.149 1.926 ( -2.238 0.000 2.216) 3.149 2.002 ( 1.592 0.000 -2.964) 3.365 2.002 ( 1.592 0.000 2.964) 3.365 2.297 ( 2.148 0.000 -1.006) 2.372 2.297 ( 2.148 0.000 1.006) 2.372 2.327 ( 1.802 0.000 -1.898) 2.618 2.327 ( 1.802 0.000 1.898) 2.618 2.360 ( -2.228 0.000 -0.096) 2.230 2.360 ( -2.228 0.000 0.096) 2.230 2.373 ( 0.172 0.000 -2.227) 2.234 2.373 ( 0.172 0.000 2.227) 2.234 2.402 ( 1.093 0.000 -0.802) 1.356 2.402 ( 1.093 0.000 0.802) 1.356 2.468 ( -0.647 0.000 -2.116) 2.213 2.468 ( -0.647 0.000 2.116) 2.213 2.515 ( -0.437 0.000 -2.837) 2.871 2.515 ( -0.437 0.000 2.837) 2.871 2.605 ( -8.699 0.000 -2.353) 9.012 2.605 ( -8.699 0.000 2.353) 9.012 2.654 ( 1.223 0.000 -1.178) 1.698 2.654 ( 1.223 0.000 1.178) 1.698 2.677 ( -0.657 0.000 -1.697) 1.820 2.677 ( -0.657 0.000 1.697) 1.820 2.730 ( 0.606 0.000 -1.208) 1.352 2.730 ( 0.606 0.000 1.208) 1.352 2.782 ( -2.276 0.000 -0.939) 2.462 2.782 ( -2.276 0.000 0.939) 2.462 3.006 ( 1.370 0.000 -5.916) 6.073 3.006 ( 1.370 0.000 5.916) 6.073 3.062 ( -0.649 0.000 -6.293) 6.327 3.062 ( -0.649 0.000 6.293) 6.327 3.077 ( 1.157 0.000 -4.245) 4.400 3.077 ( 1.157 0.000 4.245) 4.400 3.106 ( -1.094 0.000 -4.000) 4.147 3.106 ( -1.094 0.000 4.000) 4.147 3.262 ( 6.691 0.000 -0.830) 6.742 3.262 ( 6.691 0.000 0.830) 6.742 3.399 ( -4.260 0.000 -0.797) 4.334 3.399 ( -4.260 0.000 0.797) 4.334 3.671 ( 1.104 0.000 -0.765) 1.343 3.671 ( 1.104 0.000 0.765) 1.343 3.724 ( 1.550 0.000 -0.463) 1.617 3.724 ( 1.550 0.000 0.463) 1.617 3.942 ( -0.084 0.000 -0.274) 0.286 3.942 ( -0.084 0.000 0.274) 0.286 4.020 ( 0.780 0.000 -1.294) 1.511 4.020 ( 0.780 0.000 1.294) 1.511 4.021 ( -1.023 0.000 -0.990) 1.424 4.021 ( -1.023 0.000 0.990) 1.424 4.043 ( -0.790 0.000 -1.109) 1.362 4.043 ( -0.790 0.000 1.109) 1.362 5.219 ( 0.954 0.000 -1.820) 2.055 5.219 ( 0.954 0.000 1.820) 2.055 5.240 ( -0.376 0.000 -2.437) 2.466 5.240 ( -0.376 0.000 2.437) 2.466 5.592 ( 1.688 0.000 -2.380) 2.918 5.592 ( 1.688 0.000 2.380) 2.918 5.643 ( -2.282 0.000 -1.868) 2.949 5.643 ( -2.282 0.000 1.868) 2.949 5.672 ( 9.753 0.000 -2.705) 10.121 5.672 ( 9.753 0.000 2.705) 10.121 5.932 ( -3.745 0.000 -4.883) 6.154 5.932 ( -3.745 0.000 4.883) 6.154 6.131 ( -1.796 0.000 -5.069) 5.378 6.131 ( -1.796 0.000 5.069) 5.378 6.267 ( 0.185 0.000 -0.238) 0.301 6.267 ( 0.185 0.000 0.238) 0.301 6.571 ( 0.963 0.000 -1.427) 1.721 6.571 ( 0.963 0.000 1.427) 1.721 6.665 ( -2.440 0.000 -0.620) 2.518 6.665 ( -2.440 0.000 0.620) 2.518 6.714 ( -0.677 0.000 -1.173) 1.355 6.714 ( -0.677 0.000 1.173) 1.355 6.733 ( -0.165 0.000 -2.417) 2.423 6.733 ( -0.165 0.000 2.417) 2.423 6.859 ( 1.938 0.000 -0.881) 2.129 6.859 ( 1.938 0.000 0.881) 2.129 6.968 ( -1.754 0.000 -1.770) 2.492 6.968 ( -1.754 0.000 1.770) 2.492 6.970 ( 5.222 0.000 -1.676) 5.484 6.970 ( 5.222 0.000 1.676) 5.484 7.086 ( -3.667 0.000 -1.405) 3.927 7.086 ( -3.667 0.000 1.405) 3.927 7.169 ( 0.073 0.000 -0.253) 0.263 7.169 ( 0.073 0.000 0.253) 0.263 7.234 ( 0.176 0.000 -1.002) 1.017 7.234 ( 0.176 0.000 1.002) 1.017 7.390 ( 0.491 0.000 -1.751) 1.819 7.390 ( 0.491 0.000 1.751) 1.819 7.615 ( 0.348 0.000 -1.194) 1.243 7.615 ( 0.348 0.000 1.194) 1.243 7.677 ( 1.079 0.000 -2.376) 2.610 7.677 ( 1.079 0.000 2.376) 2.610 7.810 ( -2.313 0.000 -1.683) 2.860 7.810 ( -2.313 0.000 1.683) 2.860 ======================= Grid point 48 (19/24) ======================= q-point: ( 0.00 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.433 ( 0.000 3.578 -1.145) 3.757 0.433 ( 0.000 3.578 1.145) 3.757 0.632 ( 0.000 4.733 -5.641) 7.364 0.632 ( 0.000 4.733 5.641) 7.364 0.886 ( 0.000 1.251 -0.899) 1.541 0.886 ( 0.000 1.251 0.899) 1.541 0.923 ( 0.000 6.187 -2.881) 6.825 0.923 ( 0.000 6.187 2.881) 6.825 0.959 ( 0.000 6.378 -0.523) 6.400 0.959 ( 0.000 6.378 0.523) 6.400 1.043 ( 0.000 6.933 -5.253) 8.698 1.043 ( 0.000 6.933 5.253) 8.698 1.079 ( 0.000 -0.006 -0.042) 0.042 1.079 ( 0.000 -0.006 0.042) 0.042 1.117 ( 0.000 2.059 -1.159) 2.363 1.117 ( 0.000 2.059 1.159) 2.363 1.188 ( 0.000 6.124 -1.754) 6.370 1.188 ( 0.000 6.124 1.754) 6.370 1.235 ( 0.000 -0.046 -2.718) 2.719 1.235 ( 0.000 -0.046 2.718) 2.719 1.296 ( 0.000 -1.119 -1.642) 1.987 1.296 ( 0.000 -1.119 1.642) 1.987 1.350 ( 0.000 0.992 -0.377) 1.061 1.350 ( 0.000 0.992 0.377) 1.061 1.414 ( 0.000 1.041 -3.053) 3.226 1.414 ( 0.000 1.041 3.053) 3.226 1.446 ( 0.000 0.351 -0.136) 0.376 1.446 ( 0.000 0.351 0.136) 0.376 1.489 ( 0.000 -1.057 -2.137) 2.384 1.489 ( 0.000 -1.057 2.137) 2.384 1.518 ( 0.000 3.253 -0.948) 3.389 1.518 ( 0.000 3.253 0.948) 3.389 1.552 ( 0.000 0.808 -0.704) 1.072 1.552 ( 0.000 0.808 0.704) 1.072 1.613 ( 0.000 -0.258 -0.035) 0.261 1.613 ( 0.000 -0.258 0.035) 0.261 1.683 ( 0.000 -2.292 -1.884) 2.967 1.683 ( 0.000 -2.292 1.884) 2.967 1.702 ( 0.000 2.024 -1.831) 2.729 1.702 ( 0.000 2.024 1.831) 2.729 1.743 ( 0.000 2.243 -3.442) 4.108 1.743 ( 0.000 2.243 3.442) 4.108 1.797 ( 0.000 0.333 -0.140) 0.361 1.797 ( 0.000 0.333 0.140) 0.361 1.819 ( 0.000 2.054 -0.115) 2.057 1.819 ( 0.000 2.054 0.115) 2.057 1.959 ( 0.000 1.624 -1.938) 2.528 1.959 ( 0.000 1.624 1.938) 2.528 1.978 ( 0.000 1.910 -1.790) 2.618 1.978 ( 0.000 1.910 1.790) 2.618 2.007 ( 0.000 3.854 -2.778) 4.751 2.007 ( 0.000 3.854 2.778) 4.751 2.264 ( 0.000 -0.843 -0.445) 0.954 2.264 ( 0.000 -0.843 0.445) 0.954 2.304 ( 0.000 -1.132 -2.153) 2.433 2.304 ( 0.000 -1.132 2.153) 2.433 2.325 ( 0.000 -1.810 -0.744) 1.956 2.325 ( 0.000 -1.810 0.744) 1.956 2.363 ( 0.000 -1.546 -0.566) 1.646 2.363 ( 0.000 -1.546 0.566) 1.646 2.404 ( 0.000 -0.707 -2.038) 2.158 2.404 ( 0.000 -0.707 2.038) 2.158 2.483 ( 0.000 0.085 -3.427) 3.428 2.483 ( 0.000 0.085 3.427) 3.428 2.537 ( 0.000 -0.161 -3.801) 3.805 2.537 ( 0.000 -0.161 3.801) 3.805 2.630 ( 0.000 -0.036 -0.033) 0.049 2.630 ( 0.000 -0.036 0.033) 0.049 2.654 ( 0.000 -2.445 -1.469) 2.852 2.654 ( 0.000 -2.445 1.469) 2.852 2.705 ( 0.000 0.999 -3.690) 3.823 2.705 ( 0.000 0.999 3.690) 3.823 2.744 ( 0.000 0.868 -1.984) 2.165 2.744 ( 0.000 0.868 1.984) 2.165 2.853 ( 0.000 -1.020 -1.038) 1.456 2.853 ( 0.000 -1.020 1.038) 1.456 2.970 ( 0.000 -2.039 -4.606) 5.037 2.970 ( 0.000 -2.039 4.606) 5.037 3.022 ( 0.000 -1.535 -4.114) 4.391 3.022 ( 0.000 -1.535 4.114) 4.391 3.100 ( 0.000 1.414 -2.545) 2.911 3.100 ( 0.000 1.414 2.545) 2.911 3.135 ( 0.000 0.425 -1.177) 1.251 3.135 ( 0.000 0.425 1.177) 1.251 3.168 ( 0.000 1.961 -0.030) 1.961 3.168 ( 0.000 1.961 0.030) 1.961 3.432 ( 0.000 -1.083 -0.061) 1.084 3.432 ( 0.000 -1.083 0.061) 1.084 3.643 ( 0.000 -1.452 -0.848) 1.682 3.643 ( 0.000 -1.452 0.848) 1.682 3.673 ( 0.000 -0.896 -0.872) 1.250 3.673 ( 0.000 -0.896 0.872) 1.250 3.906 ( 0.000 -3.261 -0.170) 3.265 3.906 ( 0.000 -3.261 0.170) 3.265 3.951 ( 0.000 -5.244 -0.644) 5.283 3.951 ( 0.000 -5.244 0.644) 5.283 4.059 ( 0.000 1.904 -1.239) 2.272 4.059 ( 0.000 1.904 1.239) 2.272 4.071 ( 0.000 1.167 -0.548) 1.289 4.071 ( 0.000 1.167 0.548) 1.289 5.226 ( 0.000 2.199 -1.121) 2.468 5.226 ( 0.000 2.199 1.121) 2.468 5.292 ( 0.000 3.606 -0.627) 3.660 5.292 ( 0.000 3.606 0.627) 3.660 5.499 ( 0.000 -0.087 -0.867) 0.871 5.499 ( 0.000 -0.087 0.867) 0.871 5.585 ( 0.000 1.005 -2.222) 2.439 5.585 ( 0.000 1.005 2.222) 2.439 5.681 ( 0.000 0.784 -1.411) 1.614 5.681 ( 0.000 0.784 1.411) 1.614 5.959 ( 0.000 -1.987 -8.535) 8.763 5.959 ( 0.000 -1.987 8.535) 8.763 6.113 ( 0.000 -4.467 -9.655) 10.638 6.113 ( 0.000 -4.467 9.655) 10.638 6.234 ( 0.000 -2.340 -1.020) 2.553 6.234 ( 0.000 -2.340 1.020) 2.553 6.579 ( 0.000 0.375 -0.913) 0.987 6.579 ( 0.000 0.375 0.913) 0.987 6.673 ( 0.000 -2.713 -0.103) 2.715 6.673 ( 0.000 -2.713 0.103) 2.715 6.720 ( 0.000 -1.302 -1.877) 2.285 6.720 ( 0.000 -1.302 1.877) 2.285 6.740 ( 0.000 -0.356 -0.634) 0.727 6.740 ( 0.000 -0.356 0.634) 0.727 6.816 ( 0.000 0.127 -0.306) 0.331 6.816 ( 0.000 0.127 0.306) 0.331 6.874 ( 0.000 -0.498 -0.357) 0.613 6.874 ( 0.000 -0.498 0.357) 0.613 7.039 ( 0.000 3.098 -1.903) 3.636 7.039 ( 0.000 3.098 1.903) 3.636 7.103 ( 0.000 -1.903 -1.678) 2.537 7.103 ( 0.000 -1.903 1.678) 2.537 7.186 ( 0.000 1.054 -0.460) 1.150 7.186 ( 0.000 1.054 0.460) 1.150 7.240 ( 0.000 0.949 -1.053) 1.417 7.240 ( 0.000 0.949 1.053) 1.417 7.372 ( 0.000 -0.760 -3.399) 3.483 7.372 ( 0.000 -0.760 3.399) 3.483 7.585 ( 0.000 -2.245 -1.930) 2.961 7.585 ( 0.000 -2.245 1.930) 2.961 7.652 ( 0.000 -0.961 -2.245) 2.442 7.652 ( 0.000 -0.961 2.245) 2.442 7.829 ( 0.000 -1.890 -2.105) 2.829 7.829 ( 0.000 -1.890 2.105) 2.829 ======================= Grid point 50 (20/24) ======================= q-point: ( 0.33 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.598 ( 8.416 1.845 -2.260) 8.907 0.598 ( 8.416 1.845 2.260) 8.907 0.714 ( 5.943 4.229 -0.918) 7.352 0.714 ( 5.943 4.229 0.918) 7.352 0.816 ( -4.790 1.683 -4.146) 6.555 0.816 ( -4.790 1.683 4.146) 6.555 0.914 ( -2.100 3.828 -4.597) 6.340 0.914 ( -2.100 3.828 4.597) 6.340 0.974 ( 2.501 7.120 -3.336) 8.251 0.974 ( 2.501 7.120 3.336) 8.251 1.037 ( -0.721 4.463 -4.138) 6.129 1.037 ( -0.721 4.463 4.138) 6.129 1.065 ( -1.389 1.022 -1.203) 2.103 1.065 ( -1.389 1.022 1.203) 2.103 1.112 ( -1.539 4.615 -0.720) 4.918 1.112 ( -1.539 4.615 0.720) 4.918 1.212 ( 1.583 1.252 -2.423) 3.154 1.212 ( 1.583 1.252 2.423) 3.154 1.233 ( 2.255 5.599 -1.440) 6.205 1.233 ( 2.255 5.599 1.440) 6.205 1.313 ( -1.996 -0.735 -2.025) 2.937 1.313 ( -1.996 -0.735 2.025) 2.937 1.327 ( -0.130 0.690 -0.569) 0.903 1.327 ( -0.130 0.690 0.569) 0.903 1.402 ( -0.416 1.052 -1.655) 2.005 1.402 ( -0.416 1.052 1.655) 2.005 1.443 ( -0.534 -0.083 -0.957) 1.099 1.443 ( -0.534 -0.083 0.957) 1.099 1.511 ( 2.097 2.004 -0.455) 2.936 1.511 ( 2.097 2.004 0.455) 2.936 1.550 ( 0.464 0.271 -1.850) 1.926 1.550 ( 0.464 0.271 1.850) 1.926 1.559 ( 1.429 1.011 -2.601) 3.135 1.559 ( 1.429 1.011 2.601) 3.135 1.612 ( -2.567 0.689 -2.893) 3.928 1.612 ( -2.567 0.689 2.893) 3.928 1.637 ( -0.741 0.045 -0.936) 1.195 1.637 ( -0.741 0.045 0.936) 1.195 1.668 ( -0.986 -1.332 -1.763) 2.419 1.668 ( -0.986 -1.332 1.763) 2.419 1.786 ( 2.038 0.639 -2.249) 3.102 1.786 ( 2.038 0.639 2.249) 3.102 1.831 ( 1.288 0.649 -2.708) 3.068 1.831 ( 1.288 0.649 2.708) 3.068 1.854 ( 1.342 1.268 -3.483) 3.942 1.854 ( 1.342 1.268 3.483) 3.942 1.946 ( -0.399 2.628 -1.445) 3.026 1.946 ( -0.399 2.628 1.445) 3.026 1.964 ( -0.401 3.317 -2.119) 3.956 1.964 ( -0.401 3.317 2.119) 3.956 2.026 ( 1.549 2.802 -2.515) 4.071 2.026 ( 1.549 2.802 2.515) 4.071 2.273 ( 0.982 -1.594 -1.320) 2.290 2.273 ( 0.982 -1.594 1.320) 2.290 2.319 ( -0.666 -3.044 -1.756) 3.577 2.319 ( -0.666 -3.044 1.756) 3.577 2.337 ( 1.337 -0.062 -0.150) 1.347 2.337 ( 1.337 -0.062 0.150) 1.347 2.381 ( -0.120 0.633 -0.768) 1.003 2.381 ( -0.120 0.633 0.768) 1.003 2.391 ( 2.210 -0.682 -0.445) 2.355 2.391 ( 2.210 -0.682 0.445) 2.355 2.474 ( -0.782 0.275 -1.875) 2.050 2.474 ( -0.782 0.275 1.875) 2.050 2.522 ( -0.537 0.396 -2.386) 2.478 2.522 ( -0.537 0.396 2.386) 2.478 2.594 ( -6.694 -1.056 -1.652) 6.975 2.594 ( -6.694 -1.056 1.652) 6.975 2.638 ( 0.009 -1.984 -0.343) 2.014 2.638 ( 0.009 -1.984 0.343) 2.014 2.661 ( -2.861 -1.202 -0.729) 3.187 2.661 ( -2.861 -1.202 0.729) 3.187 2.746 ( 0.453 1.189 -0.079) 1.275 2.746 ( 0.453 1.189 0.079) 1.275 2.782 ( -1.110 0.099 -0.412) 1.188 2.782 ( -1.110 0.099 0.412) 1.188 2.976 ( 0.855 -2.286 -4.204) 4.861 2.976 ( 0.855 -2.286 4.204) 4.861 3.016 ( -0.264 -2.354 -3.441) 4.178 3.016 ( -0.264 -2.354 3.441) 4.178 3.112 ( 0.657 1.790 -2.834) 3.416 3.112 ( 0.657 1.790 2.834) 3.416 3.142 ( -0.840 2.218 -2.258) 3.275 3.142 ( -0.840 2.218 2.258) 3.275 3.258 ( 6.364 -0.435 -0.723) 6.420 3.258 ( 6.364 -0.435 0.723) 6.420 3.389 ( -4.143 -1.019 -0.664) 4.318 3.389 ( -4.143 -1.019 0.664) 4.318 3.663 ( 1.379 -0.779 -0.734) 1.746 3.663 ( 1.379 -0.779 0.734) 1.746 3.703 ( 1.076 -1.897 -0.477) 2.232 3.703 ( 1.076 -1.897 0.477) 2.232 3.904 ( 0.140 -3.012 -0.526) 3.060 3.904 ( 0.140 -3.012 0.526) 3.060 3.955 ( 0.109 -4.461 -0.744) 4.524 3.955 ( 0.109 -4.461 0.744) 4.524 4.056 ( 0.041 1.940 -1.129) 2.244 4.056 ( 0.041 1.940 1.129) 2.244 4.064 ( -0.464 1.455 -0.710) 1.684 4.064 ( -0.464 1.455 0.710) 1.684 5.246 ( 1.407 2.628 -1.316) 3.259 5.246 ( 1.407 2.628 1.316) 3.259 5.278 ( -1.038 3.453 -1.495) 3.903 5.278 ( -1.038 3.453 1.495) 3.903 5.598 ( 1.615 0.193 -2.312) 2.827 5.598 ( 1.615 0.193 2.312) 2.827 5.620 ( 2.529 -1.858 -2.508) 4.017 5.620 ( 2.529 -1.858 2.508) 4.017 5.689 ( 4.405 1.429 -1.266) 4.801 5.689 ( 4.405 1.429 1.266) 4.801 5.916 ( -3.618 -1.646 -4.581) 6.065 5.916 ( -3.618 -1.646 4.581) 6.065 6.088 ( -1.463 -3.806 -5.626) 6.949 6.088 ( -1.463 -3.806 5.626) 6.949 6.226 ( -0.356 -3.682 -0.589) 3.746 6.226 ( -0.356 -3.682 0.589) 3.746 6.589 ( 0.690 0.573 -0.225) 0.925 6.589 ( 0.690 0.573 0.225) 0.925 6.649 ( -1.637 -1.348 -1.042) 2.363 6.649 ( -1.637 -1.348 1.042) 2.363 6.701 ( -0.140 -1.417 -0.694) 1.584 6.701 ( -0.140 -1.417 0.694) 1.584 6.727 ( -1.043 -0.663 -2.039) 2.385 6.727 ( -1.043 -0.663 2.039) 2.385 6.854 ( 1.832 0.047 -0.621) 1.935 6.854 ( 1.832 0.047 0.621) 1.935 6.906 ( 1.715 -2.629 -1.143) 3.340 6.906 ( 1.715 -2.629 1.143) 3.340 7.024 ( -0.303 2.130 -1.420) 2.578 7.024 ( -0.303 2.130 1.420) 2.578 7.075 ( -2.137 -0.821 -1.304) 2.635 7.075 ( -2.137 -0.821 1.304) 2.635 7.183 ( -0.127 1.244 -0.352) 1.299 7.183 ( -0.127 1.244 0.352) 1.299 7.244 ( 0.269 0.967 -0.992) 1.411 7.244 ( 0.269 0.967 0.992) 1.411 7.384 ( 0.569 -0.527 -1.728) 1.894 7.384 ( 0.569 -0.527 1.728) 1.894 7.597 ( 0.551 -1.877 -1.244) 2.318 7.597 ( 0.551 -1.877 1.244) 2.318 7.667 ( 1.197 -0.880 -2.096) 2.569 7.667 ( 1.197 -0.880 2.096) 2.569 7.792 ( -2.247 -1.700 -1.555) 3.218 7.792 ( -2.247 -1.700 1.555) 3.218 ======================= Grid point 54 (21/24) ======================= q-point: ( 0.00 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.564 ( 0.000 9.214 -0.643) 9.236 0.564 ( 0.000 9.214 0.643) 9.236 0.738 ( 0.000 6.275 -1.413) 6.432 0.738 ( 0.000 6.275 1.413) 6.432 0.914 ( 0.000 2.045 -0.683) 2.156 0.914 ( 0.000 2.045 0.683) 2.156 0.993 ( 0.000 1.200 -1.308) 1.775 0.993 ( 0.000 1.200 1.308) 1.775 1.025 ( 0.000 -0.375 -0.738) 0.828 1.025 ( 0.000 -0.375 0.738) 0.828 1.076 ( 0.000 0.781 -0.735) 1.073 1.076 ( 0.000 0.781 0.735) 1.073 1.142 ( 0.000 -0.668 -1.775) 1.896 1.142 ( 0.000 -0.668 1.775) 1.896 1.205 ( 0.000 -2.325 -0.206) 2.334 1.205 ( 0.000 -2.325 0.206) 2.334 1.223 ( 0.000 4.893 -2.281) 5.398 1.223 ( 0.000 4.893 2.281) 5.398 1.296 ( 0.000 6.474 -0.497) 6.493 1.296 ( 0.000 6.474 0.497) 6.493 1.331 ( 0.000 3.596 -4.430) 5.706 1.331 ( 0.000 3.596 4.430) 5.706 1.402 ( 0.000 4.443 -1.762) 4.780 1.402 ( 0.000 4.443 1.762) 4.780 1.452 ( 0.000 0.789 -0.499) 0.934 1.452 ( 0.000 0.789 0.499) 0.934 1.485 ( 0.000 4.873 -2.298) 5.388 1.485 ( 0.000 4.873 2.298) 5.388 1.495 ( 0.000 2.370 -0.243) 2.383 1.495 ( 0.000 2.370 0.243) 2.383 1.547 ( 0.000 -0.881 -0.917) 1.271 1.547 ( 0.000 -0.881 0.917) 1.271 1.565 ( 0.000 2.628 -2.109) 3.370 1.565 ( 0.000 2.628 2.109) 3.370 1.610 ( 0.000 -0.517 -0.327) 0.611 1.610 ( 0.000 -0.517 0.327) 0.611 1.654 ( 0.000 0.013 -0.336) 0.336 1.654 ( 0.000 0.013 0.336) 0.336 1.741 ( 0.000 1.678 -0.538) 1.762 1.741 ( 0.000 1.678 0.538) 1.762 1.802 ( 0.000 3.952 -4.102) 5.696 1.802 ( 0.000 3.952 4.102) 5.696 1.835 ( 0.000 3.637 -1.141) 3.812 1.835 ( 0.000 3.637 1.141) 3.812 1.887 ( 0.000 4.478 -2.441) 5.101 1.887 ( 0.000 4.478 2.441) 5.101 1.978 ( 0.000 0.531 -1.109) 1.229 1.978 ( 0.000 0.531 1.109) 1.229 2.008 ( 0.000 0.732 -1.598) 1.758 2.008 ( 0.000 0.732 1.598) 1.758 2.101 ( 0.000 4.724 -0.575) 4.759 2.101 ( 0.000 4.724 0.575) 4.759 2.232 ( 0.000 -2.237 -0.041) 2.237 2.232 ( 0.000 -2.237 0.041) 2.237 2.268 ( 0.000 -2.211 -1.782) 2.839 2.268 ( 0.000 -2.211 1.782) 2.839 2.287 ( 0.000 -1.807 -1.022) 2.076 2.287 ( 0.000 -1.807 1.022) 2.076 2.353 ( 0.000 -0.318 -0.954) 1.006 2.353 ( 0.000 -0.318 0.954) 1.006 2.398 ( 0.000 0.180 -0.171) 0.249 2.398 ( 0.000 0.180 0.171) 0.249 2.469 ( 0.000 -1.980 -3.876) 4.352 2.469 ( 0.000 -1.980 3.876) 4.352 2.520 ( 0.000 -0.613 -2.310) 2.390 2.520 ( 0.000 -0.613 2.310) 2.390 2.585 ( 0.000 -3.923 -0.116) 3.925 2.585 ( 0.000 -3.923 0.116) 3.925 2.649 ( 0.000 1.092 -0.236) 1.118 2.649 ( 0.000 1.092 0.236) 1.118 2.726 ( 0.000 1.061 -2.247) 2.485 2.726 ( 0.000 1.061 2.247) 2.485 2.746 ( 0.000 -0.622 -1.491) 1.615 2.746 ( 0.000 -0.622 1.491) 1.615 2.836 ( 0.000 -0.613 -0.285) 0.676 2.836 ( 0.000 -0.613 0.285) 0.676 2.937 ( 0.000 -0.983 -3.940) 4.060 2.937 ( 0.000 -0.983 3.940) 4.060 3.002 ( 0.000 -0.790 -2.671) 2.785 3.002 ( 0.000 -0.790 2.671) 2.785 3.109 ( 0.000 -0.494 -0.379) 0.623 3.109 ( 0.000 -0.494 0.379) 0.623 3.150 ( 0.000 1.086 -2.667) 2.880 3.150 ( 0.000 1.086 2.667) 2.880 3.185 ( 0.000 -0.350 -0.657) 0.745 3.185 ( 0.000 -0.350 0.657) 0.745 3.410 ( 0.000 -0.980 -0.060) 0.982 3.410 ( 0.000 -0.980 0.060) 0.982 3.609 ( 0.000 -1.758 -0.818) 1.939 3.609 ( 0.000 -1.758 0.818) 1.939 3.654 ( 0.000 -1.023 -0.494) 1.136 3.654 ( 0.000 -1.023 0.494) 1.136 3.847 ( 0.000 -2.473 -0.521) 2.527 3.847 ( 0.000 -2.473 0.521) 2.527 3.860 ( 0.000 -3.776 -1.401) 4.028 3.860 ( 0.000 -3.776 1.401) 4.028 4.093 ( 0.000 1.249 -0.623) 1.396 4.093 ( 0.000 1.249 0.623) 1.396 4.095 ( 0.000 1.394 -0.663) 1.543 4.095 ( 0.000 1.394 0.663) 1.543 5.285 ( 0.000 3.752 -0.179) 3.756 5.285 ( 0.000 3.752 0.179) 3.756 5.337 ( 0.000 0.827 -0.471) 0.952 5.337 ( 0.000 0.827 0.471) 0.952 5.506 ( 0.000 0.774 -0.637) 1.002 5.506 ( 0.000 0.774 0.637) 1.002 5.594 ( 0.000 -0.511 -1.833) 1.903 5.594 ( 0.000 -0.511 1.833) 1.903 5.702 ( 0.000 1.356 -0.602) 1.483 5.702 ( 0.000 1.356 0.602) 1.483 5.908 ( 0.000 -3.107 -6.545) 7.245 5.908 ( 0.000 -3.107 6.545) 7.245 6.034 ( 0.000 -3.125 -8.497) 9.054 6.034 ( 0.000 -3.125 8.497) 9.054 6.188 ( 0.000 -2.256 -1.038) 2.483 6.188 ( 0.000 -2.256 1.038) 2.483 6.536 ( 0.000 -3.777 -2.161) 4.352 6.536 ( 0.000 -3.777 2.161) 4.352 6.633 ( 0.000 -1.598 -0.339) 1.634 6.633 ( 0.000 -1.598 0.339) 1.634 6.686 ( 0.000 -2.524 -0.009) 2.524 6.686 ( 0.000 -2.524 0.009) 2.524 6.714 ( 0.000 -1.758 -0.310) 1.785 6.714 ( 0.000 -1.758 0.310) 1.785 6.859 ( 0.000 3.822 -0.160) 3.825 6.859 ( 0.000 3.822 0.160) 3.825 6.876 ( 0.000 0.761 -0.849) 1.140 6.876 ( 0.000 0.761 0.849) 1.140 7.069 ( 0.000 -1.565 -2.145) 2.655 7.069 ( 0.000 -1.565 2.145) 2.655 7.087 ( 0.000 1.612 -0.797) 1.799 7.087 ( 0.000 1.612 0.797) 1.799 7.197 ( 0.000 0.135 -0.714) 0.727 7.197 ( 0.000 0.135 0.714) 0.727 7.263 ( 0.000 1.327 -1.259) 1.829 7.263 ( 0.000 1.327 1.259) 1.829 7.360 ( 0.000 -0.298 -3.309) 3.323 7.360 ( 0.000 -0.298 3.309) 3.323 7.529 ( 0.000 -3.405 -1.659) 3.788 7.529 ( 0.000 -3.405 1.659) 3.788 7.635 ( 0.000 -0.692 -1.556) 1.703 7.635 ( 0.000 -0.692 1.556) 1.703 7.789 ( 0.000 -2.017 -1.516) 2.524 7.789 ( 0.000 -2.017 1.516) 2.524 ======================= Grid point 56 (22/24) ======================= q-point: ( 0.33 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.679 ( 6.214 6.104 -2.360) 9.024 0.679 ( 6.214 6.104 2.360) 9.024 0.811 ( 5.361 5.971 -2.851) 8.516 0.811 ( 5.361 5.971 2.851) 8.516 0.858 ( -3.720 2.781 -1.348) 4.836 0.858 ( -3.720 2.781 1.348) 4.836 0.962 ( -2.951 1.308 -1.610) 3.607 0.962 ( -2.951 1.308 1.610) 3.607 1.051 ( 1.130 0.301 -1.554) 1.945 1.051 ( 1.130 0.301 1.554) 1.945 1.067 ( -1.378 0.531 -1.626) 2.196 1.067 ( -1.378 0.531 1.626) 2.196 1.135 ( 1.003 1.555 -1.339) 2.284 1.135 ( 1.003 1.555 1.339) 2.284 1.186 ( 0.296 2.433 -1.820) 3.053 1.186 ( 0.296 2.433 1.820) 3.053 1.255 ( 0.094 1.521 -2.772) 3.163 1.255 ( 0.094 1.521 2.772) 3.163 1.301 ( -0.108 0.380 -2.349) 2.382 1.301 ( -0.108 0.380 2.349) 2.382 1.328 ( 0.810 3.144 -0.439) 3.276 1.328 ( 0.810 3.144 0.439) 3.276 1.401 ( -1.229 5.340 -1.245) 5.619 1.401 ( -1.229 5.340 1.245) 5.619 1.442 ( -0.189 2.692 -1.352) 3.019 1.442 ( -0.189 2.692 1.352) 3.019 1.476 ( -0.327 3.805 -2.204) 4.410 1.476 ( -0.327 3.805 2.204) 4.410 1.537 ( 2.602 1.672 -0.156) 3.097 1.537 ( 2.602 1.672 0.156) 3.097 1.557 ( 0.200 -0.850 -1.826) 2.024 1.557 ( 0.200 -0.850 1.826) 2.024 1.575 ( 0.568 2.175 -3.070) 3.805 1.575 ( 0.568 2.175 3.070) 3.805 1.598 ( 0.217 -0.288 -1.996) 2.028 1.598 ( 0.217 -0.288 1.996) 2.028 1.643 ( -0.796 1.384 -0.389) 1.644 1.643 ( -0.796 1.384 0.389) 1.644 1.709 ( -3.321 4.615 -2.681) 6.286 1.709 ( -3.321 4.615 2.681) 6.286 1.806 ( 2.843 1.377 -1.787) 3.629 1.806 ( 2.843 1.377 1.787) 3.629 1.868 ( -1.119 2.608 -3.173) 4.257 1.868 ( -1.119 2.608 3.173) 4.257 1.903 ( 1.563 3.704 -1.722) 4.373 1.903 ( 1.563 3.704 1.722) 4.373 1.987 ( 0.888 1.412 -1.408) 2.183 1.987 ( 0.888 1.412 1.408) 2.183 2.017 ( 1.333 1.994 -1.939) 3.084 2.017 ( 1.333 1.994 1.939) 3.084 2.098 ( -0.149 3.726 -1.198) 3.917 2.098 ( -0.149 3.726 1.198) 3.917 2.245 ( 0.839 -1.423 -1.570) 2.279 2.245 ( 0.839 -1.423 1.570) 2.279 2.265 ( -0.297 -2.105 -1.586) 2.653 2.265 ( -0.297 -2.105 1.586) 2.653 2.322 ( 1.772 -1.330 -1.045) 2.449 2.322 ( 1.772 -1.330 1.045) 2.449 2.374 ( 0.479 -1.043 -2.078) 2.374 2.374 ( 0.479 -1.043 2.078) 2.374 2.403 ( 2.617 1.283 -1.751) 3.401 2.403 ( 2.617 1.283 1.751) 3.401 2.467 ( -0.390 -1.335 -3.223) 3.510 2.467 ( -0.390 -1.335 3.223) 3.510 2.510 ( -0.564 -1.850 -2.136) 2.882 2.510 ( -0.564 -1.850 2.136) 2.882 2.575 ( -2.648 -0.913 -1.406) 3.134 2.575 ( -2.648 -0.913 1.406) 3.134 2.587 ( -2.185 -2.225 -0.579) 3.172 2.587 ( -2.185 -2.225 0.579) 3.172 2.642 ( -7.777 -0.542 -1.128) 7.877 2.642 ( -7.777 -0.542 1.128) 7.877 2.763 ( 1.099 0.391 -1.146) 1.636 2.763 ( 1.099 0.391 1.146) 1.636 2.785 ( -0.033 0.135 -0.962) 0.972 2.785 ( -0.033 0.135 0.962) 0.972 2.941 ( 0.833 -1.020 -3.956) 4.170 2.941 ( 0.833 -1.020 3.956) 4.170 2.982 ( -0.889 -1.245 -2.952) 3.325 2.982 ( -0.889 -1.245 2.952) 3.325 3.138 ( 0.545 0.727 -1.948) 2.149 3.138 ( 0.545 0.727 1.948) 2.149 3.166 ( -0.363 0.216 -1.373) 1.436 3.166 ( -0.363 0.216 1.373) 1.436 3.245 ( 5.531 -0.887 -0.544) 5.628 3.245 ( 5.531 -0.887 0.544) 5.628 3.363 ( -4.040 -1.473 -0.359) 4.315 3.363 ( -4.040 -1.473 0.359) 4.315 3.643 ( 2.157 -1.213 -0.579) 2.541 3.643 ( 2.157 -1.213 0.579) 2.541 3.669 ( 0.302 -1.225 -0.549) 1.375 3.669 ( 0.302 -1.225 0.549) 1.375 3.850 ( 0.376 -2.360 -0.984) 2.584 3.850 ( 0.376 -2.360 0.984) 2.584 3.870 ( 0.389 -3.901 -0.546) 3.959 3.870 ( 0.389 -3.901 0.546) 3.959 4.089 ( -0.158 1.347 -0.384) 1.410 4.089 ( -0.158 1.347 0.384) 1.410 4.092 ( -0.167 1.361 -0.293) 1.402 4.092 ( -0.167 1.361 0.293) 1.402 5.312 ( 2.005 4.104 -0.210) 4.573 5.312 ( 2.005 4.104 0.210) 4.573 5.351 ( -0.442 3.802 -0.362) 3.845 5.351 ( -0.442 3.802 0.362) 3.845 5.562 ( 3.335 -3.104 -2.380) 5.140 5.562 ( 3.335 -3.104 2.380) 5.140 5.600 ( 0.315 -1.387 -1.950) 2.414 5.600 ( 0.315 -1.387 1.950) 2.414 5.722 ( 2.664 1.882 -0.556) 3.309 5.722 ( 2.664 1.882 0.556) 3.309 5.875 ( -2.991 -2.401 -3.758) 5.370 5.875 ( -2.991 -2.401 3.758) 5.370 6.020 ( -0.890 -2.577 -5.357) 6.011 6.020 ( -0.890 -2.577 5.357) 6.011 6.147 ( -2.185 -4.196 -1.017) 4.839 6.147 ( -2.185 -4.196 1.017) 4.839 6.561 ( 2.077 -2.715 -0.490) 3.453 6.561 ( 2.077 -2.715 0.490) 3.453 6.620 ( -2.104 -1.781 -1.225) 3.016 6.620 ( -2.104 -1.781 1.225) 3.016 6.671 ( 0.355 -1.777 -0.369) 1.849 6.671 ( 0.355 -1.777 0.369) 1.849 6.700 ( -1.246 -1.883 -1.009) 2.473 6.700 ( -1.246 -1.883 1.009) 2.473 6.870 ( 1.088 0.852 -0.556) 1.489 6.870 ( 1.088 0.852 0.556) 1.489 6.890 ( 0.469 1.598 -1.165) 2.032 6.890 ( 0.469 1.598 1.165) 2.032 7.042 ( -1.091 -0.437 -1.016) 1.553 7.042 ( -1.091 -0.437 1.016) 1.553 7.068 ( -1.433 0.328 -1.070) 1.818 7.068 ( -1.433 0.328 1.070) 1.818 7.207 ( 0.352 1.061 -0.631) 1.284 7.207 ( 0.352 1.061 0.631) 1.284 7.263 ( 0.132 0.681 -1.136) 1.331 7.263 ( 0.132 0.681 1.136) 1.331 7.380 ( 0.985 0.499 -1.614) 1.955 7.380 ( 0.985 0.499 1.614) 1.955 7.547 ( 0.934 -3.125 -0.963) 3.400 7.547 ( 0.934 -3.125 0.963) 3.400 7.651 ( 1.443 -0.635 -1.608) 2.252 7.651 ( 1.443 -0.635 1.608) 2.252 7.753 ( -2.438 -2.142 -1.392) 3.531 7.753 ( -2.438 -2.142 1.392) 3.531 ======================= Grid point 60 (23/24) ======================= q-point: ( 0.00 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.745 ( 0.000 8.657 -0.890) 8.703 0.745 ( 0.000 8.657 0.890) 8.703 0.836 ( 0.000 1.501 -1.318) 1.997 0.836 ( 0.000 1.501 1.318) 1.997 0.955 ( 0.000 -0.178 -1.604) 1.613 0.955 ( 0.000 -0.178 1.604) 1.613 0.974 ( 0.000 1.468 -1.162) 1.872 0.974 ( 0.000 1.468 1.162) 1.872 1.026 ( 0.000 -0.061 -0.431) 0.436 1.026 ( 0.000 -0.061 0.431) 0.436 1.069 ( 0.000 -2.667 -2.716) 3.807 1.069 ( 0.000 -2.667 2.716) 3.807 1.106 ( 0.000 -0.592 -1.148) 1.291 1.106 ( 0.000 -0.592 1.148) 1.291 1.137 ( 0.000 -3.274 -0.699) 3.347 1.137 ( 0.000 -3.274 0.699) 3.347 1.271 ( 0.000 1.151 -0.926) 1.478 1.271 ( 0.000 1.151 0.926) 1.478 1.345 ( 0.000 0.885 -0.271) 0.926 1.345 ( 0.000 0.885 0.271) 0.926 1.440 ( 0.000 2.845 -0.152) 2.849 1.440 ( 0.000 2.845 0.152) 2.849 1.450 ( 0.000 0.982 -3.955) 4.076 1.450 ( 0.000 0.982 3.955) 4.076 1.472 ( 0.000 0.440 -2.041) 2.088 1.472 ( 0.000 0.440 2.041) 2.088 1.515 ( 0.000 0.673 -1.757) 1.881 1.515 ( 0.000 0.673 1.757) 1.881 1.537 ( 0.000 0.965 -1.965) 2.189 1.537 ( 0.000 0.965 1.965) 2.189 1.541 ( 0.000 0.684 -1.869) 1.990 1.541 ( 0.000 0.684 1.869) 1.990 1.597 ( 0.000 0.430 -1.742) 1.795 1.597 ( 0.000 0.430 1.742) 1.795 1.619 ( 0.000 -0.528 -1.489) 1.579 1.619 ( 0.000 -0.528 1.489) 1.579 1.746 ( 0.000 2.012 -0.198) 2.022 1.746 ( 0.000 2.012 0.198) 2.022 1.780 ( 0.000 9.093 -1.747) 9.260 1.780 ( 0.000 9.093 1.747) 9.260 1.890 ( 0.000 4.305 -3.763) 5.718 1.890 ( 0.000 4.305 3.763) 5.718 1.917 ( 0.000 3.237 -0.506) 3.276 1.917 ( 0.000 3.237 0.506) 3.276 1.938 ( 0.000 -1.460 -1.293) 1.950 1.938 ( 0.000 -1.460 1.293) 1.950 1.969 ( 0.000 -1.833 -1.199) 2.191 1.969 ( 0.000 -1.833 1.199) 2.191 1.993 ( 0.000 -0.915 -2.284) 2.460 1.993 ( 0.000 -0.915 2.284) 2.460 2.153 ( 0.000 0.277 -0.451) 0.529 2.153 ( 0.000 0.277 0.451) 0.529 2.197 ( 0.000 -1.618 -0.282) 1.642 2.197 ( 0.000 -1.618 0.282) 1.642 2.234 ( 0.000 -0.290 -1.224) 1.258 2.234 ( 0.000 -0.290 1.224) 1.258 2.271 ( 0.000 0.485 -0.709) 0.859 2.271 ( 0.000 0.485 0.709) 0.859 2.329 ( 0.000 -1.913 -1.127) 2.220 2.329 ( 0.000 -1.913 1.127) 2.220 2.407 ( 0.000 0.229 -1.361) 1.380 2.407 ( 0.000 0.229 1.361) 1.380 2.443 ( 0.000 0.471 -2.587) 2.630 2.443 ( 0.000 0.471 2.587) 2.630 2.486 ( 0.000 -3.306 -0.134) 3.309 2.486 ( 0.000 -3.306 0.134) 3.309 2.544 ( 0.000 -0.004 -0.168) 0.168 2.544 ( 0.000 -0.004 0.168) 0.168 2.663 ( 0.000 0.232 -0.069) 0.242 2.663 ( 0.000 0.232 0.069) 0.242 2.735 ( 0.000 -0.233 -0.417) 0.477 2.735 ( 0.000 -0.233 0.417) 0.477 2.741 ( 0.000 0.332 -0.689) 0.764 2.741 ( 0.000 0.332 0.689) 0.764 2.828 ( 0.000 -0.216 -0.147) 0.262 2.828 ( 0.000 -0.216 0.147) 0.262 2.943 ( 0.000 1.498 -3.041) 3.390 2.943 ( 0.000 1.498 3.041) 3.390 2.980 ( 0.000 -1.660 -0.362) 1.699 2.980 ( 0.000 -1.660 0.362) 1.699 3.095 ( 0.000 -0.585 -0.113) 0.596 3.095 ( 0.000 -0.585 0.113) 0.596 3.161 ( 0.000 -0.143 -2.149) 2.153 3.161 ( 0.000 -0.143 2.149) 2.153 3.171 ( 0.000 -0.366 -0.701) 0.791 3.171 ( 0.000 -0.366 0.701) 0.791 3.400 ( 0.000 -0.176 -0.002) 0.176 3.400 ( 0.000 -0.176 0.002) 0.176 3.585 ( 0.000 -0.691 -0.354) 0.776 3.585 ( 0.000 -0.691 0.354) 0.776 3.638 ( 0.000 -0.509 -0.124) 0.524 3.638 ( 0.000 -0.509 0.124) 0.524 3.810 ( 0.000 -1.385 -0.391) 1.439 3.810 ( 0.000 -1.385 0.391) 1.439 3.817 ( 0.000 -0.678 -0.430) 0.803 3.817 ( 0.000 -0.678 0.430) 0.803 4.109 ( 0.000 0.433 -0.181) 0.469 4.109 ( 0.000 0.433 0.181) 0.469 4.115 ( 0.000 0.560 -0.279) 0.625 4.115 ( 0.000 0.560 0.279) 0.625 5.337 ( 0.000 -0.098 -0.150) 0.179 5.337 ( 0.000 -0.098 0.150) 0.179 5.357 ( 0.000 2.822 -0.916) 2.967 5.357 ( 0.000 2.822 0.916) 2.967 5.515 ( 0.000 -0.140 -0.623) 0.639 5.515 ( 0.000 -0.140 0.623) 0.639 5.567 ( 0.000 -1.391 -1.151) 1.806 5.567 ( 0.000 -1.391 1.151) 1.806 5.729 ( 0.000 1.101 -0.361) 1.159 5.729 ( 0.000 1.101 0.361) 1.159 5.856 ( 0.000 -1.796 -2.767) 3.299 5.856 ( 0.000 -1.796 2.767) 3.299 6.000 ( 0.000 -0.683 -3.326) 3.395 6.000 ( 0.000 -0.683 3.326) 3.395 6.155 ( 0.000 -0.966 -0.435) 1.060 6.155 ( 0.000 -0.966 0.435) 1.060 6.475 ( 0.000 -1.888 -0.836) 2.065 6.475 ( 0.000 -1.888 0.836) 2.065 6.616 ( 0.000 -0.015 -0.137) 0.137 6.616 ( 0.000 -0.015 0.137) 0.137 6.637 ( 0.000 -2.129 -0.314) 2.152 6.637 ( 0.000 -2.129 0.314) 2.152 6.688 ( 0.000 -0.781 -0.107) 0.788 6.688 ( 0.000 -0.781 0.107) 0.788 6.882 ( 0.000 0.294 -0.205) 0.358 6.882 ( 0.000 0.294 0.205) 0.358 6.948 ( 0.000 4.235 -0.541) 4.269 6.948 ( 0.000 4.235 0.541) 4.269 7.030 ( 0.000 -2.606 -1.910) 3.230 7.030 ( 0.000 -2.606 1.910) 3.230 7.105 ( 0.000 0.360 -0.302) 0.469 7.105 ( 0.000 0.360 0.302) 0.469 7.197 ( 0.000 -0.077 -0.350) 0.359 7.197 ( 0.000 -0.077 0.350) 0.359 7.282 ( 0.000 0.457 -0.683) 0.822 7.282 ( 0.000 0.457 0.683) 0.822 7.370 ( 0.000 1.150 -1.699) 2.052 7.370 ( 0.000 1.150 1.699) 2.052 7.466 ( 0.000 -2.567 -0.445) 2.605 7.466 ( 0.000 -2.567 0.445) 2.605 7.627 ( 0.000 -0.140 -0.687) 0.701 7.627 ( 0.000 -0.140 0.687) 0.701 7.759 ( 0.000 -0.907 -0.681) 1.134 7.759 ( 0.000 -0.907 0.681) 1.134 ======================= Grid point 62 (24/24) ======================= q-point: ( 0.33 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.806 ( 3.003 6.254 -1.225) 7.044 0.806 ( 3.003 6.254 1.225) 7.044 0.898 ( 2.178 -0.024 -0.703) 2.288 0.898 ( 2.178 -0.024 0.703) 2.288 0.922 ( -0.943 3.303 -1.448) 3.727 0.922 ( -0.943 3.303 1.448) 3.727 0.969 ( -1.102 0.618 -1.123) 1.690 0.969 ( -1.102 0.618 1.123) 1.690 1.033 ( 1.982 -0.223 -1.914) 2.765 1.033 ( 1.982 -0.223 1.914) 2.765 1.091 ( -0.065 1.901 -0.701) 2.027 1.091 ( -0.065 1.901 0.701) 2.027 1.123 ( 2.652 -2.291 -2.159) 4.116 1.123 ( 2.652 -2.291 2.159) 4.116 1.162 ( 1.050 -3.311 -1.127) 3.651 1.162 ( 1.050 -3.311 1.127) 3.651 1.257 ( -0.476 0.168 -0.868) 1.004 1.257 ( -0.476 0.168 0.868) 1.004 1.297 ( -3.587 -0.588 -0.751) 3.711 1.297 ( -3.587 -0.588 0.751) 3.711 1.403 ( -1.410 3.279 -0.919) 3.685 1.403 ( -1.410 3.279 0.919) 3.685 1.448 ( -1.334 -0.576 -0.366) 1.498 1.448 ( -1.334 -0.576 0.366) 1.498 1.487 ( 1.654 1.282 -1.746) 2.725 1.487 ( 1.654 1.282 1.746) 2.725 1.518 ( 0.380 -0.391 -0.316) 0.630 1.518 ( 0.380 -0.391 0.316) 0.630 1.541 ( -0.124 1.277 -1.563) 2.022 1.541 ( -0.124 1.277 1.563) 2.022 1.556 ( -0.239 0.255 -3.186) 3.205 1.556 ( -0.239 0.255 3.186) 3.205 1.583 ( -0.220 1.850 -1.554) 2.426 1.583 ( -0.220 1.850 1.554) 2.426 1.620 ( 0.275 -1.344 -1.040) 1.722 1.620 ( 0.275 -1.344 1.040) 1.722 1.780 ( 1.254 9.719 -1.553) 9.922 1.780 ( 1.254 9.719 1.553) 9.922 1.808 ( 2.217 1.466 -0.453) 2.696 1.808 ( 2.217 1.466 0.453) 2.696 1.840 ( -0.766 4.957 -3.628) 6.190 1.840 ( -0.766 4.957 3.628) 6.190 1.907 ( -2.428 0.889 -1.270) 2.880 1.907 ( -2.428 0.889 1.270) 2.880 1.959 ( 1.097 0.420 -0.308) 1.215 1.959 ( 1.097 0.420 0.308) 1.215 1.974 ( 0.543 -2.920 -0.719) 3.056 1.974 ( 0.543 -2.920 0.719) 3.056 2.046 ( 3.688 1.091 -1.255) 4.045 2.046 ( 3.688 1.091 1.255) 4.045 2.133 ( -1.985 0.012 -0.278) 2.004 2.133 ( -1.985 0.012 0.278) 2.004 2.224 ( 1.039 -0.102 -0.351) 1.101 2.224 ( 1.039 -0.102 0.351) 1.101 2.247 ( 0.806 -0.882 -0.544) 1.313 2.247 ( 0.806 -0.882 0.544) 1.313 2.301 ( 2.830 0.160 -0.597) 2.897 2.301 ( 2.830 0.160 0.597) 2.897 2.344 ( 0.992 -1.850 -1.324) 2.481 2.344 ( 0.992 -1.850 1.324) 2.481 2.421 ( 0.839 -0.229 -1.983) 2.165 2.421 ( 0.839 -0.229 1.983) 2.165 2.437 ( 0.760 0.003 -1.281) 1.489 2.437 ( 0.760 0.003 1.281) 1.489 2.466 ( -0.659 -2.254 -1.673) 2.884 2.466 ( -0.659 -2.254 1.673) 2.884 2.557 ( 0.330 0.108 -0.702) 0.783 2.557 ( 0.330 0.108 0.702) 0.784 2.577 ( -5.873 -0.342 -0.657) 5.920 2.577 ( -5.873 -0.342 0.657) 5.920 2.640 ( -8.492 0.097 -0.481) 8.507 2.640 ( -8.492 0.097 0.481) 8.507 2.762 ( 1.765 -0.183 -0.532) 1.852 2.762 ( 1.765 -0.183 0.532) 1.852 2.787 ( -0.200 0.033 -0.441) 0.485 2.787 ( -0.200 0.033 0.441) 0.485 2.941 ( 0.494 0.762 -2.583) 2.738 2.941 ( 0.494 0.762 2.583) 2.738 2.962 ( -0.636 -0.989 -0.626) 1.332 2.962 ( -0.636 -0.989 0.626) 1.332 3.139 ( 1.083 -0.320 -1.074) 1.559 3.139 ( 1.083 -0.320 1.074) 1.559 3.162 ( -0.640 -0.238 -0.778) 1.036 3.162 ( -0.640 -0.238 0.778) 1.036 3.229 ( 4.977 -0.594 -0.288) 5.020 3.229 ( 4.977 -0.594 0.288) 5.020 3.341 ( -4.326 -0.661 -0.130) 4.378 3.341 ( -4.326 -0.661 0.130) 4.378 3.627 ( 2.394 -0.307 -0.278) 2.430 3.627 ( 2.394 -0.307 0.278) 2.430 3.654 ( 0.502 -0.482 -0.284) 0.752 3.654 ( 0.502 -0.482 0.284) 0.752 3.816 ( 0.404 -1.267 -0.777) 1.540 3.816 ( 0.404 -1.267 0.777) 1.540 3.820 ( 0.089 -0.999 -0.368) 1.068 3.820 ( 0.089 -0.999 0.368) 1.068 4.107 ( -0.053 0.515 -0.194) 0.553 4.107 ( -0.053 0.515 0.194) 0.553 4.111 ( -0.246 0.495 -0.253) 0.608 4.111 ( -0.246 0.495 0.253) 0.608 5.389 ( 2.796 3.138 -1.027) 4.326 5.389 ( 2.796 3.138 1.027) 4.326 5.419 ( 3.304 3.242 -1.160) 4.772 5.419 ( 3.304 3.242 1.160) 4.772 5.502 ( -0.005 -2.852 -1.958) 3.460 5.502 ( -0.005 -2.852 1.958) 3.460 5.553 ( -1.318 -2.730 -1.827) 3.540 5.553 ( -1.318 -2.730 1.827) 3.540 5.754 ( 2.499 1.179 -0.800) 2.877 5.754 ( 2.499 1.179 0.800) 2.877 5.836 ( -2.100 -1.371 -1.885) 3.137 5.836 ( -2.100 -1.371 1.885) 3.137 5.997 ( 0.160 -0.057 -2.709) 2.714 5.997 ( 0.160 -0.057 2.709) 2.714 6.080 ( -4.563 -2.290 -1.000) 5.203 6.080 ( -4.563 -2.290 1.000) 5.203 6.517 ( 3.107 -1.425 -0.231) 3.425 6.517 ( 3.107 -1.425 0.231) 3.425 6.592 ( -2.708 -0.819 -0.488) 2.870 6.592 ( -2.708 -0.819 0.488) 2.870 6.638 ( 0.811 -1.159 -0.305) 1.447 6.638 ( 0.811 -1.159 0.305) 1.447 6.669 ( -1.310 -1.024 -0.210) 1.676 6.669 ( -1.310 -1.024 0.210) 1.676 6.882 ( 1.194 0.434 -0.195) 1.285 6.882 ( 1.194 0.434 0.195) 1.285 6.939 ( -2.430 2.423 -0.416) 3.457 6.939 ( -2.430 2.423 0.416) 3.457 7.021 ( 1.385 -1.359 -0.980) 2.174 7.021 ( 1.385 -1.359 0.980) 2.174 7.076 ( -2.280 0.255 -0.456) 2.339 7.076 ( -2.280 0.255 0.456) 2.339 7.223 ( 1.404 0.635 -0.570) 1.643 7.223 ( 1.404 0.635 0.570) 1.643 7.264 ( -0.912 -0.352 -0.746) 1.230 7.264 ( -0.912 -0.352 0.746) 1.230 7.411 ( 2.001 2.387 -0.888) 3.239 7.411 ( 2.001 2.387 0.888) 3.239 7.484 ( 0.803 -3.170 -0.378) 3.292 7.484 ( 0.803 -3.170 0.378) 3.292 7.645 ( 1.864 -0.068 -0.790) 2.025 7.645 ( 1.864 -0.068 0.790) 2.025 7.719 ( -3.000 -1.085 -0.753) 3.277 7.719 ( -3.000 -1.085 0.753) 3.277 =================== 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 3/12096 10.0 4.381 5.875 2.454 0.000 0.000 -0.000 3/12096 20.0 1.063 1.599 0.651 0.000 0.000 -0.000 3/12096 30.0 0.599 0.943 0.411 0.000 0.000 -0.000 3/12096 40.0 0.437 0.686 0.319 0.000 0.000 -0.000 3/12096 50.0 0.356 0.549 0.268 0.000 0.000 -0.000 3/12096 60.0 0.307 0.464 0.236 0.000 0.000 -0.000 3/12096 70.0 0.273 0.406 0.212 0.000 0.000 -0.000 3/12096 80.0 0.247 0.363 0.193 0.000 0.000 -0.000 3/12096 90.0 0.227 0.330 0.178 0.000 0.000 -0.000 3/12096 100.0 0.210 0.303 0.165 0.000 0.000 -0.000 3/12096 110.0 0.196 0.280 0.154 0.000 0.000 -0.000 3/12096 120.0 0.183 0.261 0.144 0.000 0.000 -0.000 3/12096 130.0 0.172 0.244 0.135 0.000 0.000 -0.000 3/12096 140.0 0.162 0.230 0.127 0.000 0.000 -0.000 3/12096 150.0 0.154 0.217 0.121 0.000 0.000 -0.000 3/12096 160.0 0.146 0.205 0.114 0.000 0.000 -0.000 3/12096 170.0 0.139 0.194 0.109 0.000 0.000 -0.000 3/12096 180.0 0.132 0.185 0.104 0.000 0.000 -0.000 3/12096 190.0 0.126 0.176 0.099 0.000 0.000 -0.000 3/12096 200.0 0.121 0.168 0.095 0.000 0.000 -0.000 3/12096 210.0 0.116 0.161 0.091 0.000 0.000 -0.000 3/12096 220.0 0.111 0.154 0.087 0.000 0.000 -0.000 3/12096 230.0 0.107 0.148 0.084 0.000 0.000 -0.000 3/12096 240.0 0.103 0.143 0.080 0.000 0.000 -0.000 3/12096 250.0 0.099 0.137 0.077 0.000 0.000 -0.000 3/12096 260.0 0.096 0.132 0.075 0.000 0.000 -0.000 3/12096 270.0 0.092 0.128 0.072 0.000 0.000 -0.000 3/12096 280.0 0.089 0.124 0.070 0.000 0.000 -0.000 3/12096 290.0 0.087 0.120 0.068 0.000 0.000 -0.000 3/12096 300.0 0.084 0.116 0.065 0.000 0.000 -0.000 3/12096 310.0 0.081 0.112 0.064 0.000 0.000 -0.000 3/12096 320.0 0.079 0.109 0.062 0.000 0.000 -0.000 3/12096 330.0 0.077 0.106 0.060 0.000 0.000 -0.000 3/12096 340.0 0.075 0.103 0.058 0.000 0.000 -0.000 3/12096 350.0 0.073 0.100 0.057 0.000 0.000 -0.000 3/12096 360.0 0.071 0.097 0.055 0.000 0.000 -0.000 3/12096 370.0 0.069 0.095 0.054 0.000 0.000 -0.000 3/12096 380.0 0.067 0.093 0.052 0.000 0.000 -0.000 3/12096 390.0 0.066 0.090 0.051 0.000 0.000 -0.000 3/12096 400.0 0.064 0.088 0.050 0.000 0.000 -0.000 3/12096 410.0 0.062 0.086 0.049 0.000 0.000 -0.000 3/12096 420.0 0.061 0.084 0.048 0.000 0.000 -0.000 3/12096 430.0 0.060 0.082 0.047 0.000 0.000 -0.000 3/12096 440.0 0.058 0.080 0.046 0.000 0.000 -0.000 3/12096 450.0 0.057 0.079 0.045 0.000 0.000 -0.000 3/12096 460.0 0.056 0.077 0.044 0.000 0.000 -0.000 3/12096 470.0 0.055 0.075 0.043 0.000 0.000 -0.000 3/12096 480.0 0.054 0.074 0.042 0.000 0.000 -0.000 3/12096 490.0 0.053 0.072 0.041 0.000 0.000 -0.000 3/12096 500.0 0.052 0.071 0.040 0.000 0.000 -0.000 3/12096 510.0 0.051 0.070 0.039 0.000 0.000 -0.000 3/12096 520.0 0.050 0.068 0.039 0.000 0.000 -0.000 3/12096 530.0 0.049 0.067 0.038 0.000 0.000 -0.000 3/12096 540.0 0.048 0.066 0.037 0.000 0.000 -0.000 3/12096 550.0 0.047 0.065 0.037 0.000 0.000 -0.000 3/12096 560.0 0.046 0.064 0.036 0.000 0.000 -0.000 3/12096 570.0 0.045 0.062 0.035 0.000 0.000 -0.000 3/12096 580.0 0.045 0.061 0.035 0.000 0.000 -0.000 3/12096 590.0 0.044 0.060 0.034 0.000 0.000 -0.000 3/12096 600.0 0.043 0.059 0.034 0.000 0.000 -0.000 3/12096 610.0 0.043 0.058 0.033 0.000 0.000 -0.000 3/12096 620.0 0.042 0.058 0.033 0.000 0.000 -0.000 3/12096 630.0 0.041 0.057 0.032 0.000 0.000 -0.000 3/12096 640.0 0.041 0.056 0.032 0.000 0.000 -0.000 3/12096 650.0 0.040 0.055 0.031 0.000 0.000 -0.000 3/12096 660.0 0.039 0.054 0.031 0.000 0.000 -0.000 3/12096 670.0 0.039 0.053 0.030 0.000 0.000 -0.000 3/12096 680.0 0.038 0.053 0.030 0.000 0.000 -0.000 3/12096 690.0 0.038 0.052 0.029 0.000 0.000 -0.000 3/12096 700.0 0.037 0.051 0.029 0.000 0.000 -0.000 3/12096 710.0 0.037 0.050 0.029 0.000 0.000 -0.000 3/12096 720.0 0.036 0.050 0.028 0.000 0.000 -0.000 3/12096 730.0 0.036 0.049 0.028 0.000 0.000 -0.000 3/12096 740.0 0.035 0.048 0.027 0.000 0.000 -0.000 3/12096 750.0 0.035 0.048 0.027 0.000 0.000 -0.000 3/12096 760.0 0.034 0.047 0.027 0.000 0.000 -0.000 3/12096 770.0 0.034 0.046 0.026 0.000 0.000 -0.000 3/12096 780.0 0.033 0.046 0.026 0.000 0.000 -0.000 3/12096 790.0 0.033 0.045 0.026 0.000 0.000 -0.000 3/12096 800.0 0.033 0.045 0.025 0.000 0.000 -0.000 3/12096 810.0 0.032 0.044 0.025 0.000 0.000 -0.000 3/12096 820.0 0.032 0.044 0.025 0.000 0.000 -0.000 3/12096 830.0 0.031 0.043 0.024 0.000 0.000 -0.000 3/12096 840.0 0.031 0.043 0.024 0.000 0.000 -0.000 3/12096 850.0 0.031 0.042 0.024 0.000 0.000 -0.000 3/12096 860.0 0.030 0.042 0.024 0.000 0.000 -0.000 3/12096 870.0 0.030 0.041 0.023 0.000 0.000 -0.000 3/12096 880.0 0.030 0.041 0.023 0.000 0.000 -0.000 3/12096 890.0 0.029 0.040 0.023 0.000 0.000 -0.000 3/12096 900.0 0.029 0.040 0.023 0.000 0.000 -0.000 3/12096 910.0 0.029 0.039 0.022 0.000 0.000 -0.000 3/12096 920.0 0.028 0.039 0.022 0.000 0.000 -0.000 3/12096 930.0 0.028 0.039 0.022 0.000 0.000 -0.000 3/12096 940.0 0.028 0.038 0.022 0.000 0.000 -0.000 3/12096 950.0 0.028 0.038 0.021 0.000 0.000 -0.000 3/12096 960.0 0.027 0.037 0.021 0.000 0.000 -0.000 3/12096 970.0 0.027 0.037 0.021 0.000 0.000 -0.000 3/12096 980.0 0.027 0.037 0.021 0.000 0.000 -0.000 3/12096 990.0 0.026 0.036 0.021 0.000 0.000 -0.000 3/12096 1000.0 0.026 0.036 0.020 0.000 0.000 -0.000 3/12096 Thermal conductivity related properties were written into "kappa-m374.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 21:23:17]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|