----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 14:07:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/m (176) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.267062957568957 0.000000000000000 0.000000000000000 b -5.133531478784478 8.891537343508908 0.000000000000000 c 0.000000000000000 0.000000000000000 7.641405870000000 Atomic positions (fractional): *1 Ba 0.33333333333333 0.66666666666667 0.99943580262561 137.327 *2 Ba 0.01444588226267 0.75555776833527 0.75000000000000 137.327 3 Ba 0.98555411773733 0.24444223166473 0.25000000000000 137.327 4 Ba 0.24444223166473 0.25888811392740 0.75000000000000 137.327 5 Ba 0.25888811392740 0.01444588226267 0.25000000000000 137.327 6 Ba 0.66666666666667 0.33333333333333 0.49943580262560 137.327 7 Ba 0.33333333333333 0.66666666666667 0.50056419737439 137.327 8 Ba 0.74111188607260 0.98555411773733 0.75000000000000 137.327 9 Ba 0.75555776833527 0.74111188607260 0.25000000000000 137.327 10 Ba 0.66666666666667 0.33333333333333 0.00056419737440 137.327 *11 P 0.62979805259494 0.59364602643210 0.75000000000000 30.974 12 P 0.96384797383716 0.37020194740506 0.75000000000000 30.974 13 P 0.03615202616284 0.62979805259494 0.25000000000000 30.974 14 P 0.37020194740506 0.40635397356790 0.25000000000000 30.974 15 P 0.59364602643210 0.96384797383716 0.25000000000000 30.974 16 P 0.40635397356790 0.03615202616284 0.75000000000000 30.974 *17 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 18 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 *19 O 0.35602890181878 0.08790810862814 0.58497429190581 15.999 20 O 0.26812079319064 0.35602890181878 0.08497429190581 15.999 *21 O 0.86274946424584 0.52365808728071 0.25000000000000 15.999 22 O 0.13725053575416 0.47634191271928 0.75000000000000 15.999 23 O 0.64397109818122 0.91209189137186 0.41502570809419 15.999 24 O 0.47634191271928 0.33909137696513 0.25000000000000 15.999 *25 O 0.88242259380721 0.46399420028039 0.75000000000000 15.999 26 O 0.91209189137186 0.26812079319064 0.58497429190581 15.999 27 O 0.33909137696513 0.86274946424584 0.75000000000000 15.999 28 O 0.08790810862814 0.73187920680936 0.08497429190581 15.999 29 O 0.53600579971961 0.41842839352683 0.75000000000000 15.999 30 O 0.64397109818122 0.91209189137186 0.08497429190581 15.999 31 O 0.73187920680936 0.64397109818122 0.91502570809419 15.999 32 O 0.46399420028039 0.58157160647317 0.25000000000000 15.999 33 O 0.11757740619279 0.53600579971961 0.25000000000000 15.999 34 O 0.41842839352683 0.88242259380721 0.25000000000000 15.999 35 O 0.73187920680936 0.64397109818122 0.58497429190581 15.999 36 O 0.26812079319064 0.35602890181878 0.41502570809419 15.999 37 O 0.52365808728071 0.66090862303487 0.75000000000000 15.999 38 O 0.58157160647317 0.11757740619279 0.75000000000000 15.999 39 O 0.91209189137186 0.26812079319064 0.91502570809419 15.999 40 O 0.08790810862814 0.73187920680936 0.41502570809419 15.999 41 O 0.35602890181878 0.08790810862814 0.91502570809419 15.999 42 O 0.66090862303487 0.13725053575416 0.25000000000000 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.267062957568957 0.000000000000000 0.000000000000000 b -5.133531478784478 8.891537343508908 0.000000000000000 c 0.000000000000000 0.000000000000000 7.641405870000000 Atomic positions (fractional): *1 Ba 0.33333333333333 0.66666666666667 0.99943580262561 137.327 > 1 *2 Ba 0.01444588226267 0.75555776833527 0.75000000000000 137.327 > 2 3 Ba 0.98555411773733 0.24444223166473 0.25000000000000 137.327 > 3 4 Ba 0.24444223166473 0.25888811392740 0.75000000000000 137.327 > 4 5 Ba 0.25888811392740 0.01444588226267 0.25000000000000 137.327 > 5 6 Ba 0.66666666666667 0.33333333333333 0.49943580262560 137.327 > 6 7 Ba 0.33333333333333 0.66666666666667 0.50056419737439 137.327 > 7 8 Ba 0.74111188607260 0.98555411773733 0.75000000000000 137.327 > 8 9 Ba 0.75555776833527 0.74111188607260 0.25000000000000 137.327 > 9 10 Ba 0.66666666666667 0.33333333333333 0.00056419737440 137.327 > 10 *11 P 0.62979805259494 0.59364602643210 0.75000000000000 30.974 > 11 12 P 0.96384797383716 0.37020194740506 0.75000000000000 30.974 > 12 13 P 0.03615202616284 0.62979805259494 0.25000000000000 30.974 > 13 14 P 0.37020194740506 0.40635397356790 0.25000000000000 30.974 > 14 15 P 0.59364602643210 0.96384797383716 0.25000000000000 30.974 > 15 16 P 0.40635397356790 0.03615202616284 0.75000000000000 30.974 > 16 *17 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 > 17 18 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 > 18 *19 O 0.35602890181878 0.08790810862814 0.58497429190581 15.999 > 19 20 O 0.26812079319064 0.35602890181878 0.08497429190581 15.999 > 20 *21 O 0.86274946424584 0.52365808728071 0.25000000000000 15.999 > 21 22 O 0.13725053575416 0.47634191271928 0.75000000000000 15.999 > 22 23 O 0.64397109818122 0.91209189137186 0.41502570809419 15.999 > 23 24 O 0.47634191271928 0.33909137696513 0.25000000000000 15.999 > 24 *25 O 0.88242259380721 0.46399420028039 0.75000000000000 15.999 > 25 26 O 0.91209189137186 0.26812079319064 0.58497429190581 15.999 > 26 27 O 0.33909137696513 0.86274946424584 0.75000000000000 15.999 > 27 28 O 0.08790810862814 0.73187920680936 0.08497429190581 15.999 > 28 29 O 0.53600579971961 0.41842839352683 0.75000000000000 15.999 > 29 30 O 0.64397109818122 0.91209189137186 0.08497429190581 15.999 > 30 31 O 0.73187920680936 0.64397109818122 0.91502570809419 15.999 > 31 32 O 0.46399420028039 0.58157160647317 0.25000000000000 15.999 > 32 33 O 0.11757740619279 0.53600579971961 0.25000000000000 15.999 > 33 34 O 0.41842839352683 0.88242259380721 0.25000000000000 15.999 > 34 35 O 0.73187920680936 0.64397109818122 0.58497429190581 15.999 > 35 36 O 0.26812079319064 0.35602890181878 0.41502570809419 15.999 > 36 37 O 0.52365808728071 0.66090862303487 0.75000000000000 15.999 > 37 38 O 0.58157160647317 0.11757740619279 0.75000000000000 15.999 > 38 39 O 0.91209189137186 0.26812079319064 0.91502570809419 15.999 > 39 40 O 0.08790810862814 0.73187920680936 0.41502570809419 15.999 > 40 41 O 0.35602890181878 0.08790810862814 0.91502570809419 15.999 > 41 42 O 0.66090862303487 0.13725053575416 0.25000000000000 15.999 > 42 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.267062957568957 0.000000000000000 0.000000000000000 b -5.133531478784478 8.891537343508908 0.000000000000000 c 0.000000000000000 0.000000000000000 15.282811740000000 Atomic positions (fractional): *1 Ba 0.33333333333333 0.66666666666667 0.49971790131280 137.327 > 1 2 Ba 0.33333333333333 0.66666666666667 0.99971790131280 137.327 > 1 *3 Ba 0.01444588226267 0.75555776833527 0.37500000000000 137.327 > 2 4 Ba 0.01444588226267 0.75555776833527 0.87500000000000 137.327 > 2 5 Ba 0.98555411773733 0.24444223166473 0.12500000000000 137.327 > 3 6 Ba 0.98555411773733 0.24444223166473 0.62500000000000 137.327 > 3 7 Ba 0.24444223166473 0.25888811392740 0.37500000000000 137.327 > 4 8 Ba 0.24444223166473 0.25888811392740 0.87500000000000 137.327 > 4 9 Ba 0.25888811392740 0.01444588226267 0.12500000000000 137.327 > 5 10 Ba 0.25888811392740 0.01444588226267 0.62500000000000 137.327 > 5 11 Ba 0.66666666666667 0.33333333333333 0.24971790131280 137.327 > 6 12 Ba 0.66666666666667 0.33333333333333 0.74971790131280 137.327 > 6 13 Ba 0.33333333333333 0.66666666666667 0.25028209868720 137.327 > 7 14 Ba 0.33333333333333 0.66666666666667 0.75028209868720 137.327 > 7 15 Ba 0.74111188607260 0.98555411773733 0.37500000000000 137.327 > 8 16 Ba 0.74111188607260 0.98555411773733 0.87500000000000 137.327 > 8 17 Ba 0.75555776833527 0.74111188607260 0.12500000000000 137.327 > 9 18 Ba 0.75555776833527 0.74111188607260 0.62500000000000 137.327 > 9 19 Ba 0.66666666666667 0.33333333333333 0.00028209868720 137.327 > 10 20 Ba 0.66666666666667 0.33333333333333 0.50028209868720 137.327 > 10 *21 P 0.62979805259494 0.59364602643210 0.37500000000000 30.974 > 11 22 P 0.62979805259494 0.59364602643210 0.87500000000000 30.974 > 11 23 P 0.96384797383716 0.37020194740506 0.37500000000000 30.974 > 12 24 P 0.96384797383716 0.37020194740506 0.87500000000000 30.974 > 12 25 P 0.03615202616284 0.62979805259494 0.12500000000000 30.974 > 13 26 P 0.03615202616284 0.62979805259494 0.62500000000000 30.974 > 13 27 P 0.37020194740506 0.40635397356790 0.12500000000000 30.974 > 14 28 P 0.37020194740506 0.40635397356790 0.62500000000000 30.974 > 14 29 P 0.59364602643210 0.96384797383716 0.12500000000000 30.974 > 15 30 P 0.59364602643210 0.96384797383716 0.62500000000000 30.974 > 15 31 P 0.40635397356790 0.03615202616284 0.37500000000000 30.974 > 16 32 P 0.40635397356790 0.03615202616284 0.87500000000000 30.974 > 16 *33 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 > 17 34 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 > 17 35 Cl 0.00000000000000 0.00000000000000 0.25000000000000 35.453 > 18 36 Cl 0.00000000000000 0.00000000000000 0.75000000000000 35.453 > 18 *37 O 0.35602890181878 0.08790810862814 0.29248714595291 15.999 > 19 38 O 0.35602890181878 0.08790810862814 0.79248714595291 15.999 > 19 39 O 0.26812079319064 0.35602890181878 0.04248714595291 15.999 > 20 40 O 0.26812079319064 0.35602890181878 0.54248714595291 15.999 > 20 *41 O 0.86274946424584 0.52365808728071 0.12500000000000 15.999 > 21 42 O 0.86274946424584 0.52365808728071 0.62500000000000 15.999 > 21 43 O 0.13725053575416 0.47634191271928 0.37500000000000 15.999 > 22 44 O 0.13725053575416 0.47634191271928 0.87500000000000 15.999 > 22 45 O 0.64397109818122 0.91209189137186 0.20751285404709 15.999 > 23 46 O 0.64397109818122 0.91209189137186 0.70751285404709 15.999 > 23 47 O 0.47634191271928 0.33909137696513 0.12500000000000 15.999 > 24 48 O 0.47634191271928 0.33909137696513 0.62500000000000 15.999 > 24 *49 O 0.88242259380721 0.46399420028039 0.37500000000000 15.999 > 25 50 O 0.88242259380721 0.46399420028039 0.87500000000000 15.999 > 25 51 O 0.91209189137186 0.26812079319064 0.29248714595291 15.999 > 26 52 O 0.91209189137186 0.26812079319064 0.79248714595291 15.999 > 26 53 O 0.33909137696513 0.86274946424584 0.37500000000000 15.999 > 27 54 O 0.33909137696513 0.86274946424584 0.87500000000000 15.999 > 27 55 O 0.08790810862814 0.73187920680936 0.04248714595291 15.999 > 28 56 O 0.08790810862814 0.73187920680936 0.54248714595291 15.999 > 28 57 O 0.53600579971961 0.41842839352683 0.37500000000000 15.999 > 29 58 O 0.53600579971961 0.41842839352683 0.87500000000000 15.999 > 29 59 O 0.64397109818122 0.91209189137186 0.04248714595291 15.999 > 30 60 O 0.64397109818122 0.91209189137186 0.54248714595291 15.999 > 30 61 O 0.73187920680936 0.64397109818122 0.45751285404709 15.999 > 31 62 O 0.73187920680936 0.64397109818122 0.95751285404709 15.999 > 31 63 O 0.46399420028039 0.58157160647317 0.12500000000000 15.999 > 32 64 O 0.46399420028039 0.58157160647317 0.62500000000000 15.999 > 32 65 O 0.11757740619279 0.53600579971961 0.12500000000000 15.999 > 33 66 O 0.11757740619279 0.53600579971961 0.62500000000000 15.999 > 33 67 O 0.41842839352683 0.88242259380721 0.12500000000000 15.999 > 34 68 O 0.41842839352683 0.88242259380721 0.62500000000000 15.999 > 34 69 O 0.73187920680936 0.64397109818122 0.29248714595291 15.999 > 35 70 O 0.73187920680936 0.64397109818122 0.79248714595291 15.999 > 35 71 O 0.26812079319064 0.35602890181878 0.20751285404709 15.999 > 36 72 O 0.26812079319064 0.35602890181878 0.70751285404709 15.999 > 36 73 O 0.52365808728071 0.66090862303487 0.37500000000000 15.999 > 37 74 O 0.52365808728071 0.66090862303487 0.87500000000000 15.999 > 37 75 O 0.58157160647317 0.11757740619279 0.37500000000000 15.999 > 38 76 O 0.58157160647317 0.11757740619279 0.87500000000000 15.999 > 38 77 O 0.91209189137186 0.26812079319064 0.45751285404709 15.999 > 39 78 O 0.91209189137186 0.26812079319064 0.95751285404709 15.999 > 39 79 O 0.08790810862814 0.73187920680936 0.20751285404709 15.999 > 40 80 O 0.08790810862814 0.73187920680936 0.70751285404709 15.999 > 40 81 O 0.35602890181878 0.08790810862814 0.45751285404709 15.999 > 41 82 O 0.35602890181878 0.08790810862814 0.95751285404709 15.999 > 41 83 O 0.66090862303487 0.13725053575416 0.12500000000000 15.999 > 42 84 O 0.66090862303487 0.13725053575416 0.62500000000000 15.999 > 42 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.1613739 0.0000003 0.0000000 -0.0000003 3.1613739 0.0000000 0.0000000 0.0000000 3.1514729 -------------------------- Born effective charges -------------------------- 1 Ba 2.6293494 0.0407341 0.0000000 -0.0407341 2.6293494 0.0000000 0.0000000 -0.0000000 2.7765962 2 Ba 2.6109378 0.0926383 0.0000000 0.1080126 2.7553456 0.0000000 0.0000000 -0.0000000 2.8338067 3 Ba 2.6109378 0.0926383 0.0000000 0.1080126 2.7553456 0.0000000 0.0000000 -0.0000000 2.8338067 4 Ba 2.8061281 0.0046805 0.0000000 0.0200549 2.5601553 0.0000000 0.0000000 -0.0000000 2.8338067 5 Ba 2.6323593 -0.1203803 0.0000000 -0.1050060 2.7339241 0.0000000 0.0000000 -0.0000000 2.8338067 6 Ba 2.6293494 0.0407341 0.0000000 -0.0407341 2.6293494 0.0000000 0.0000000 -0.0000000 2.7765962 7 Ba 2.6293494 0.0407341 0.0000000 -0.0407341 2.6293494 0.0000000 0.0000000 -0.0000000 2.7765962 8 Ba 2.6323593 -0.1203803 0.0000000 -0.1050060 2.7339241 0.0000000 0.0000000 -0.0000000 2.8338067 9 Ba 2.8061281 0.0046805 0.0000000 0.0200549 2.5601553 0.0000000 0.0000000 -0.0000000 2.8338067 10 Ba 2.6293494 0.0407341 0.0000000 -0.0407341 2.6293494 0.0000000 0.0000000 -0.0000000 2.7765962 11 P 3.4709354 -0.2293678 0.0000000 -0.1382491 3.3546011 0.0000000 0.0000000 -0.0000000 3.0596744 12 P 3.5428674 0.0967191 0.0000000 0.1878379 3.2826690 0.0000000 0.0000000 -0.0000000 3.0596744 13 P 3.5428674 0.0967191 0.0000000 0.1878379 3.2826690 0.0000000 0.0000000 -0.0000000 3.0596744 14 P 3.4709354 -0.2293678 0.0000000 -0.1382491 3.3546011 0.0000000 0.0000000 -0.0000000 3.0596744 15 P 3.2245018 -0.0040294 0.0000000 0.0870894 3.6010346 0.0000000 0.0000000 -0.0000000 3.0596744 16 P 3.2245018 -0.0040294 0.0000000 0.0870894 3.6010346 0.0000000 0.0000000 -0.0000000 3.0596744 17 Cl -1.1878114 -0.0332935 0.0000000 0.0332935 -1.1878114 0.0000000 0.0000000 -0.0000000 -1.4840025 18 Cl -1.1878114 -0.0332935 0.0000000 0.0332935 -1.1878114 0.0000000 0.0000000 -0.0000000 -1.4840025 19 O -1.7217171 0.1219714 -0.4446849 0.1006926 -1.4725068 0.1589393 -0.4058373 0.1535730 -2.2547525 20 O -1.6312257 -0.1529378 -0.3599879 -0.1742166 -1.5629982 -0.3056388 -0.3359168 -0.2746789 -2.2547525 21 O -2.2464259 -0.7099818 0.0000000 -0.6974295 -1.9909592 0.0000000 0.0000000 -0.0000000 -1.3962686 22 O -2.2464259 -0.7099818 0.0000000 -0.6974295 -1.9909592 0.0000000 0.0000000 -0.0000000 -1.3962686 23 O -1.7217171 0.1219714 -0.4446849 0.1006926 -1.4725068 0.1589393 -0.4058373 0.1535730 -2.2547525 24 O -2.6642529 0.4561970 0.0000000 0.4687493 -1.5731323 0.0000000 0.0000000 -0.0000000 -1.3962686 25 O -2.2686063 0.4497884 0.0000000 0.4054170 -2.0113056 0.0000000 0.0000000 -0.0000000 -1.3441041 26 O -1.4383931 0.0628846 0.0846970 0.0416059 -1.7558309 -0.4645781 0.0699205 -0.4282520 -2.2547525 27 O -1.4453990 0.2349564 0.0000000 0.2475086 -2.7919862 0.0000000 0.0000000 -0.0000000 -1.3962686 28 O -1.4383931 0.0628846 -0.0846970 0.0416059 -1.7558309 0.4645781 -0.0699205 0.4282520 -2.2547525 29 O -1.7053160 -0.0802012 0.0000000 -0.1245726 -2.5745959 0.0000000 0.0000000 -0.0000000 -1.3441041 30 O -1.7217171 0.1219714 0.4446849 0.1006926 -1.4725068 -0.1589393 0.4058373 -0.1535730 -2.2547525 31 O -1.6312257 -0.1529378 -0.3599879 -0.1742166 -1.5629982 -0.3056388 -0.3359168 -0.2746789 -2.2547525 32 O -1.7053160 -0.0802012 0.0000000 -0.1245726 -2.5745959 0.0000000 0.0000000 -0.0000000 -1.3441041 33 O -2.2686063 0.4497884 0.0000000 0.4054170 -2.0113056 0.0000000 0.0000000 -0.0000000 -1.3441041 34 O -2.4459455 -0.3030301 0.0000000 -0.3474015 -1.8339663 0.0000000 0.0000000 -0.0000000 -1.3441041 35 O -1.6312257 -0.1529378 0.3599879 -0.1742166 -1.5629982 0.3056388 0.3359168 0.2746789 -2.2547525 36 O -1.6312257 -0.1529378 0.3599879 -0.1742166 -1.5629982 0.3056388 0.3359168 0.2746789 -2.2547525 37 O -2.6642529 0.4561970 0.0000000 0.4687493 -1.5731323 0.0000000 0.0000000 -0.0000000 -1.3962686 38 O -2.4459455 -0.3030301 0.0000000 -0.3474015 -1.8339663 0.0000000 0.0000000 -0.0000000 -1.3441041 39 O -1.4383931 0.0628846 -0.0846970 0.0416059 -1.7558309 0.4645781 -0.0699205 0.4282520 -2.2547525 40 O -1.4383931 0.0628846 0.0846970 0.0416059 -1.7558309 -0.4645781 0.0699205 -0.4282520 -2.2547525 41 O -1.7217171 0.1219714 0.4446849 0.1006926 -1.4725068 -0.1589393 0.4058373 -0.1535730 -2.2547525 42 O -1.4453990 0.2349564 0.0000000 0.2475086 -2.7919862 0.0000000 0.0000000 -0.0000000 -1.3962686 ---------------------------------------------------------------------------- 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: 252/252 Permutation basis: 16002/16002 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1380 Number of blocks in projector: 641 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 7 --- Eigsh_solver_block: 1 / 7 --- Block_size: 709 Use submatrix version of eigh solver. (1) Block: 500 / 709 (2) Block: 250 / 500 (2) 227 eigenvectors found. (2) Block: 500 / 500 (2) 229 eigenvectors found. (2) Complementary block size: 44 (2) Compute compressed projector. (2) Use standard solver. (2) 21 eigenvectors found. (1) 477 eigenvectors found. (1) Block: 709 / 709 (1) 198 eigenvectors found. (1) Complementary block size: 34 (1) Compute compressed projector. (1) Use standard solver. (1) 11 eigenvectors found. --- Eigsh_solver_block: 2 / 7 --- Block_size: 476 Use standard eigh solver. --- Eigsh_solver_block: 3 / 7 --- Block_size: 191 Use standard eigh solver. --- Eigsh_solver_block: 4 / 7 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 5 / 7 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 7 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 7 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (1380, 1346), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (191, 184), data: True |-- (476, 472), data: True |-- (709, 686), data: False |-- (709, 11), data: (709, 34) @ (34, 11) |-- (209, 198), data: True |-- (500, 477), data: False |-- (500, 21), data: (500, 44) @ (44, 21) |-- (250, 229), data: True |-- (250, 227), data: True ----- Solver_atoms: 1 -- 84 / 84 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 480 - Time: 1.291 Solver_block: 200 / 480 - Time: 1.294 Solver_block: 300 / 480 - Time: 1.292 Solver_block: 400 / 480 - Time: 1.291 Solver_block: 480 / 480 - Time: 1.066 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 6.267 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 252/252 Permutation basis: 16002/16002 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1380 Number of blocks in projector: 641 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 7 --- Eigsh_solver_block: 1 / 7 --- Block_size: 709 Use submatrix version of eigh solver. (1) Block: 500 / 709 (2) Block: 250 / 500 (2) 227 eigenvectors found. (2) Block: 500 / 500 (2) 229 eigenvectors found. (2) Complementary block size: 44 (2) Compute compressed projector. (2) Use standard solver. (2) 21 eigenvectors found. (1) 477 eigenvectors found. (1) Block: 709 / 709 (1) 198 eigenvectors found. (1) Complementary block size: 34 (1) Compute compressed projector. (1) Use standard solver. (1) 11 eigenvectors found. --- Eigsh_solver_block: 2 / 7 --- Block_size: 476 Use standard eigh solver. --- Eigsh_solver_block: 3 / 7 --- Block_size: 191 Use standard eigh solver. --- Eigsh_solver_block: 4 / 7 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 5 / 7 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 7 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 7 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (1380, 1346), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (191, 184), data: True |-- (476, 472), data: True |-- (709, 686), data: False |-- (709, 11), data: (709, 34) @ (34, 11) |-- (209, 198), data: True |-- (500, 477), data: False |-- (500, 21), data: (500, 44) @ (44, 21) |-- (250, 229), data: True |-- (250, 227), 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 14:07:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 14:07:41]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/m (176) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.267062957568957 0.000000000000000 0.000000000000000 b -5.133531478784478 8.891537343508908 0.000000000000000 c 0.000000000000000 0.000000000000000 7.641405870000000 Atomic positions (fractional): 1 Ba 0.33333333333333 0.66666666666667 0.99943580262561 137.327 2 Ba 0.01444588226267 0.75555776833527 0.75000000000000 137.327 3 Ba 0.98555411773733 0.24444223166473 0.25000000000000 137.327 4 Ba 0.24444223166473 0.25888811392740 0.75000000000000 137.327 5 Ba 0.25888811392740 0.01444588226267 0.25000000000000 137.327 6 Ba 0.66666666666667 0.33333333333333 0.49943580262560 137.327 7 Ba 0.33333333333333 0.66666666666667 0.50056419737439 137.327 8 Ba 0.74111188607260 0.98555411773733 0.75000000000000 137.327 9 Ba 0.75555776833527 0.74111188607260 0.25000000000000 137.327 10 Ba 0.66666666666667 0.33333333333333 0.00056419737440 137.327 11 P 0.62979805259494 0.59364602643210 0.75000000000000 30.974 12 P 0.96384797383716 0.37020194740506 0.75000000000000 30.974 13 P 0.03615202616284 0.62979805259494 0.25000000000000 30.974 14 P 0.37020194740506 0.40635397356790 0.25000000000000 30.974 15 P 0.59364602643210 0.96384797383716 0.25000000000000 30.974 16 P 0.40635397356790 0.03615202616284 0.75000000000000 30.974 17 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 18 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 19 O 0.35602890181878 0.08790810862814 0.58497429190581 15.999 20 O 0.26812079319064 0.35602890181878 0.08497429190581 15.999 21 O 0.86274946424584 0.52365808728071 0.25000000000000 15.999 22 O 0.13725053575416 0.47634191271928 0.75000000000000 15.999 23 O 0.64397109818122 0.91209189137186 0.41502570809419 15.999 24 O 0.47634191271928 0.33909137696513 0.25000000000000 15.999 25 O 0.88242259380721 0.46399420028039 0.75000000000000 15.999 26 O 0.91209189137186 0.26812079319064 0.58497429190581 15.999 27 O 0.33909137696513 0.86274946424584 0.75000000000000 15.999 28 O 0.08790810862814 0.73187920680936 0.08497429190581 15.999 29 O 0.53600579971961 0.41842839352683 0.75000000000000 15.999 30 O 0.64397109818122 0.91209189137186 0.08497429190581 15.999 31 O 0.73187920680936 0.64397109818122 0.91502570809419 15.999 32 O 0.46399420028039 0.58157160647317 0.25000000000000 15.999 33 O 0.11757740619279 0.53600579971961 0.25000000000000 15.999 34 O 0.41842839352683 0.88242259380721 0.25000000000000 15.999 35 O 0.73187920680936 0.64397109818122 0.58497429190581 15.999 36 O 0.26812079319064 0.35602890181878 0.41502570809419 15.999 37 O 0.52365808728071 0.66090862303487 0.75000000000000 15.999 38 O 0.58157160647317 0.11757740619279 0.75000000000000 15.999 39 O 0.91209189137186 0.26812079319064 0.91502570809419 15.999 40 O 0.08790810862814 0.73187920680936 0.41502570809419 15.999 41 O 0.35602890181878 0.08790810862814 0.91502570809419 15.999 42 O 0.66090862303487 0.13725053575416 0.25000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.267062957568957 0.000000000000000 0.000000000000000 b -5.133531478784478 8.891537343508908 0.000000000000000 c 0.000000000000000 0.000000000000000 15.282811740000000 Atomic positions (fractional): 1 Ba 0.33333333333333 0.66666666666667 0.49971790131280 137.327 > 1 2 Ba 0.33333333333333 0.66666666666667 0.99971790131280 137.327 > 1 3 Ba 0.01444588226267 0.75555776833527 0.37500000000000 137.327 > 3 4 Ba 0.01444588226267 0.75555776833527 0.87500000000000 137.327 > 3 5 Ba 0.98555411773733 0.24444223166473 0.12500000000000 137.327 > 5 6 Ba 0.98555411773733 0.24444223166473 0.62500000000000 137.327 > 5 7 Ba 0.24444223166473 0.25888811392740 0.37500000000000 137.327 > 7 8 Ba 0.24444223166473 0.25888811392740 0.87500000000000 137.327 > 7 9 Ba 0.25888811392740 0.01444588226267 0.12500000000000 137.327 > 9 10 Ba 0.25888811392740 0.01444588226267 0.62500000000000 137.327 > 9 11 Ba 0.66666666666667 0.33333333333333 0.24971790131280 137.327 > 11 12 Ba 0.66666666666667 0.33333333333333 0.74971790131280 137.327 > 11 13 Ba 0.33333333333333 0.66666666666667 0.25028209868720 137.327 > 13 14 Ba 0.33333333333333 0.66666666666667 0.75028209868720 137.327 > 13 15 Ba 0.74111188607260 0.98555411773733 0.37500000000000 137.327 > 15 16 Ba 0.74111188607260 0.98555411773733 0.87500000000000 137.327 > 15 17 Ba 0.75555776833527 0.74111188607260 0.12500000000000 137.327 > 17 18 Ba 0.75555776833527 0.74111188607260 0.62500000000000 137.327 > 17 19 Ba 0.66666666666667 0.33333333333333 0.00028209868720 137.327 > 19 20 Ba 0.66666666666667 0.33333333333333 0.50028209868720 137.327 > 19 21 P 0.62979805259494 0.59364602643210 0.37500000000000 30.974 > 21 22 P 0.62979805259494 0.59364602643210 0.87500000000000 30.974 > 21 23 P 0.96384797383716 0.37020194740506 0.37500000000000 30.974 > 23 24 P 0.96384797383716 0.37020194740506 0.87500000000000 30.974 > 23 25 P 0.03615202616284 0.62979805259494 0.12500000000000 30.974 > 25 26 P 0.03615202616284 0.62979805259494 0.62500000000000 30.974 > 25 27 P 0.37020194740506 0.40635397356790 0.12500000000000 30.974 > 27 28 P 0.37020194740506 0.40635397356790 0.62500000000000 30.974 > 27 29 P 0.59364602643210 0.96384797383716 0.12500000000000 30.974 > 29 30 P 0.59364602643210 0.96384797383716 0.62500000000000 30.974 > 29 31 P 0.40635397356790 0.03615202616284 0.37500000000000 30.974 > 31 32 P 0.40635397356790 0.03615202616284 0.87500000000000 30.974 > 31 33 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 > 33 34 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 > 33 35 Cl 0.00000000000000 0.00000000000000 0.25000000000000 35.453 > 35 36 Cl 0.00000000000000 0.00000000000000 0.75000000000000 35.453 > 35 37 O 0.35602890181878 0.08790810862814 0.29248714595291 15.999 > 37 38 O 0.35602890181878 0.08790810862814 0.79248714595291 15.999 > 37 39 O 0.26812079319064 0.35602890181878 0.04248714595291 15.999 > 39 40 O 0.26812079319064 0.35602890181878 0.54248714595291 15.999 > 39 41 O 0.86274946424584 0.52365808728071 0.12500000000000 15.999 > 41 42 O 0.86274946424584 0.52365808728071 0.62500000000000 15.999 > 41 43 O 0.13725053575416 0.47634191271928 0.37500000000000 15.999 > 43 44 O 0.13725053575416 0.47634191271928 0.87500000000000 15.999 > 43 45 O 0.64397109818122 0.91209189137186 0.20751285404709 15.999 > 45 46 O 0.64397109818122 0.91209189137186 0.70751285404709 15.999 > 45 47 O 0.47634191271928 0.33909137696513 0.12500000000000 15.999 > 47 48 O 0.47634191271928 0.33909137696513 0.62500000000000 15.999 > 47 49 O 0.88242259380721 0.46399420028039 0.37500000000000 15.999 > 49 50 O 0.88242259380721 0.46399420028039 0.87500000000000 15.999 > 49 51 O 0.91209189137186 0.26812079319064 0.29248714595291 15.999 > 51 52 O 0.91209189137186 0.26812079319064 0.79248714595291 15.999 > 51 53 O 0.33909137696513 0.86274946424584 0.37500000000000 15.999 > 53 54 O 0.33909137696513 0.86274946424584 0.87500000000000 15.999 > 53 55 O 0.08790810862814 0.73187920680936 0.04248714595291 15.999 > 55 56 O 0.08790810862814 0.73187920680936 0.54248714595291 15.999 > 55 57 O 0.53600579971961 0.41842839352683 0.37500000000000 15.999 > 57 58 O 0.53600579971961 0.41842839352683 0.87500000000000 15.999 > 57 59 O 0.64397109818122 0.91209189137186 0.04248714595291 15.999 > 59 60 O 0.64397109818122 0.91209189137186 0.54248714595291 15.999 > 59 61 O 0.73187920680936 0.64397109818122 0.45751285404709 15.999 > 61 62 O 0.73187920680936 0.64397109818122 0.95751285404709 15.999 > 61 63 O 0.46399420028039 0.58157160647317 0.12500000000000 15.999 > 63 64 O 0.46399420028039 0.58157160647317 0.62500000000000 15.999 > 63 65 O 0.11757740619279 0.53600579971961 0.12500000000000 15.999 > 65 66 O 0.11757740619279 0.53600579971961 0.62500000000000 15.999 > 65 67 O 0.41842839352683 0.88242259380721 0.12500000000000 15.999 > 67 68 O 0.41842839352683 0.88242259380721 0.62500000000000 15.999 > 67 69 O 0.73187920680936 0.64397109818122 0.29248714595291 15.999 > 69 70 O 0.73187920680936 0.64397109818122 0.79248714595291 15.999 > 69 71 O 0.26812079319064 0.35602890181878 0.20751285404709 15.999 > 71 72 O 0.26812079319064 0.35602890181878 0.70751285404709 15.999 > 71 73 O 0.52365808728071 0.66090862303487 0.37500000000000 15.999 > 73 74 O 0.52365808728071 0.66090862303487 0.87500000000000 15.999 > 73 75 O 0.58157160647317 0.11757740619279 0.37500000000000 15.999 > 75 76 O 0.58157160647317 0.11757740619279 0.87500000000000 15.999 > 75 77 O 0.91209189137186 0.26812079319064 0.45751285404709 15.999 > 77 78 O 0.91209189137186 0.26812079319064 0.95751285404709 15.999 > 77 79 O 0.08790810862814 0.73187920680936 0.20751285404709 15.999 > 79 80 O 0.08790810862814 0.73187920680936 0.70751285404709 15.999 > 79 81 O 0.35602890181878 0.08790810862814 0.45751285404709 15.999 > 81 82 O 0.35602890181878 0.08790810862814 0.95751285404709 15.999 > 81 83 O 0.66090862303487 0.13725053575416 0.12500000000000 15.999 > 83 84 O 0.66090862303487 0.13725053575416 0.62500000000000 15.999 > 83 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.1613739 0.0000003 0.0000000 -0.0000003 3.1613739 0.0000000 0.0000000 0.0000000 3.1514729 -------------------------- Born effective charges -------------------------- 1 Ba 2.6293494 0.0407341 0.0000000 -0.0407341 2.6293494 0.0000000 0.0000000 -0.0000000 2.7765962 2 Ba 2.6109378 0.0926383 0.0000000 0.1080126 2.7553456 0.0000000 0.0000000 -0.0000000 2.8338067 3 Ba 2.6109378 0.0926383 0.0000000 0.1080126 2.7553456 0.0000000 0.0000000 -0.0000000 2.8338067 4 Ba 2.8061281 0.0046805 0.0000000 0.0200549 2.5601553 0.0000000 0.0000000 -0.0000000 2.8338067 5 Ba 2.6323593 -0.1203803 0.0000000 -0.1050060 2.7339241 0.0000000 0.0000000 -0.0000000 2.8338067 6 Ba 2.6293494 0.0407341 0.0000000 -0.0407341 2.6293494 0.0000000 0.0000000 -0.0000000 2.7765962 7 Ba 2.6293494 0.0407341 0.0000000 -0.0407341 2.6293494 0.0000000 0.0000000 -0.0000000 2.7765962 8 Ba 2.6323593 -0.1203803 0.0000000 -0.1050060 2.7339241 0.0000000 0.0000000 -0.0000000 2.8338067 9 Ba 2.8061281 0.0046805 0.0000000 0.0200549 2.5601553 0.0000000 0.0000000 -0.0000000 2.8338067 10 Ba 2.6293494 0.0407341 0.0000000 -0.0407341 2.6293494 0.0000000 0.0000000 -0.0000000 2.7765962 11 P 3.4709354 -0.2293678 0.0000000 -0.1382491 3.3546011 0.0000000 0.0000000 -0.0000000 3.0596744 12 P 3.5428674 0.0967191 0.0000000 0.1878379 3.2826690 0.0000000 0.0000000 -0.0000000 3.0596744 13 P 3.5428674 0.0967191 0.0000000 0.1878379 3.2826690 0.0000000 0.0000000 -0.0000000 3.0596744 14 P 3.4709354 -0.2293678 0.0000000 -0.1382491 3.3546011 0.0000000 0.0000000 -0.0000000 3.0596744 15 P 3.2245018 -0.0040294 0.0000000 0.0870894 3.6010346 0.0000000 0.0000000 -0.0000000 3.0596744 16 P 3.2245018 -0.0040294 0.0000000 0.0870894 3.6010346 0.0000000 0.0000000 -0.0000000 3.0596744 17 Cl -1.1878114 -0.0332935 0.0000000 0.0332935 -1.1878114 0.0000000 0.0000000 -0.0000000 -1.4840025 18 Cl -1.1878114 -0.0332935 0.0000000 0.0332935 -1.1878114 0.0000000 0.0000000 -0.0000000 -1.4840025 19 O -1.7217171 0.1219714 -0.4446849 0.1006926 -1.4725068 0.1589393 -0.4058373 0.1535730 -2.2547525 20 O -1.6312257 -0.1529378 -0.3599879 -0.1742166 -1.5629982 -0.3056388 -0.3359168 -0.2746789 -2.2547525 21 O -2.2464259 -0.7099818 0.0000000 -0.6974295 -1.9909592 0.0000000 0.0000000 -0.0000000 -1.3962686 22 O -2.2464259 -0.7099818 0.0000000 -0.6974295 -1.9909592 0.0000000 0.0000000 -0.0000000 -1.3962686 23 O -1.7217171 0.1219714 -0.4446849 0.1006926 -1.4725068 0.1589393 -0.4058373 0.1535730 -2.2547525 24 O -2.6642529 0.4561970 0.0000000 0.4687493 -1.5731323 0.0000000 0.0000000 -0.0000000 -1.3962686 25 O -2.2686063 0.4497884 0.0000000 0.4054170 -2.0113056 0.0000000 0.0000000 -0.0000000 -1.3441041 26 O -1.4383931 0.0628846 0.0846970 0.0416059 -1.7558309 -0.4645781 0.0699205 -0.4282520 -2.2547525 27 O -1.4453990 0.2349564 0.0000000 0.2475086 -2.7919862 0.0000000 0.0000000 -0.0000000 -1.3962686 28 O -1.4383931 0.0628846 -0.0846970 0.0416059 -1.7558309 0.4645781 -0.0699205 0.4282520 -2.2547525 29 O -1.7053160 -0.0802012 0.0000000 -0.1245726 -2.5745959 0.0000000 0.0000000 -0.0000000 -1.3441041 30 O -1.7217171 0.1219714 0.4446849 0.1006926 -1.4725068 -0.1589393 0.4058373 -0.1535730 -2.2547525 31 O -1.6312257 -0.1529378 -0.3599879 -0.1742166 -1.5629982 -0.3056388 -0.3359168 -0.2746789 -2.2547525 32 O -1.7053160 -0.0802012 0.0000000 -0.1245726 -2.5745959 0.0000000 0.0000000 -0.0000000 -1.3441041 33 O -2.2686063 0.4497884 0.0000000 0.4054170 -2.0113056 0.0000000 0.0000000 -0.0000000 -1.3441041 34 O -2.4459455 -0.3030301 0.0000000 -0.3474015 -1.8339663 0.0000000 0.0000000 -0.0000000 -1.3441041 35 O -1.6312257 -0.1529378 0.3599879 -0.1742166 -1.5629982 0.3056388 0.3359168 0.2746789 -2.2547525 36 O -1.6312257 -0.1529378 0.3599879 -0.1742166 -1.5629982 0.3056388 0.3359168 0.2746789 -2.2547525 37 O -2.6642529 0.4561970 0.0000000 0.4687493 -1.5731323 0.0000000 0.0000000 -0.0000000 -1.3962686 38 O -2.4459455 -0.3030301 0.0000000 -0.3474015 -1.8339663 0.0000000 0.0000000 -0.0000000 -1.3441041 39 O -1.4383931 0.0628846 -0.0846970 0.0416059 -1.7558309 0.4645781 -0.0699205 0.4282520 -2.2547525 40 O -1.4383931 0.0628846 0.0846970 0.0416059 -1.7558309 -0.4645781 0.0699205 -0.4282520 -2.2547525 41 O -1.7217171 0.1219714 0.4446849 0.1006926 -1.4725068 -0.1589393 0.4058373 -0.1535730 -2.2547525 42 O -1.4453990 0.2349564 0.0000000 0.2475086 -2.7919862 0.0000000 0.0000000 -0.0000000 -1.3962686 ---------------------------------------------------------------------------- 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 3, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 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] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 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] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 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: 0.00000002 (xyx) 0.00000002 (xyx) 0.00000002 (xxy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000001 (yx) -0.00000001 (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 14:07:59]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 14:07:59]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/m (176) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.267062957568957 0.000000000000000 0.000000000000000 b -5.133531478784478 8.891537343508908 0.000000000000000 c 0.000000000000000 0.000000000000000 7.641405870000000 Atomic positions (fractional): 1 Ba 0.33333333333333 0.66666666666667 0.99943580262561 137.327 2 Ba 0.01444588226267 0.75555776833527 0.75000000000000 137.327 3 Ba 0.98555411773733 0.24444223166473 0.25000000000000 137.327 4 Ba 0.24444223166473 0.25888811392740 0.75000000000000 137.327 5 Ba 0.25888811392740 0.01444588226267 0.25000000000000 137.327 6 Ba 0.66666666666667 0.33333333333333 0.49943580262560 137.327 7 Ba 0.33333333333333 0.66666666666667 0.50056419737439 137.327 8 Ba 0.74111188607260 0.98555411773733 0.75000000000000 137.327 9 Ba 0.75555776833527 0.74111188607260 0.25000000000000 137.327 10 Ba 0.66666666666667 0.33333333333333 0.00056419737440 137.327 11 P 0.62979805259494 0.59364602643210 0.75000000000000 30.974 12 P 0.96384797383716 0.37020194740506 0.75000000000000 30.974 13 P 0.03615202616284 0.62979805259494 0.25000000000000 30.974 14 P 0.37020194740506 0.40635397356790 0.25000000000000 30.974 15 P 0.59364602643210 0.96384797383716 0.25000000000000 30.974 16 P 0.40635397356790 0.03615202616284 0.75000000000000 30.974 17 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 18 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 19 O 0.35602890181878 0.08790810862814 0.58497429190581 15.999 20 O 0.26812079319064 0.35602890181878 0.08497429190581 15.999 21 O 0.86274946424584 0.52365808728071 0.25000000000000 15.999 22 O 0.13725053575416 0.47634191271928 0.75000000000000 15.999 23 O 0.64397109818122 0.91209189137186 0.41502570809419 15.999 24 O 0.47634191271928 0.33909137696513 0.25000000000000 15.999 25 O 0.88242259380721 0.46399420028039 0.75000000000000 15.999 26 O 0.91209189137186 0.26812079319064 0.58497429190581 15.999 27 O 0.33909137696513 0.86274946424584 0.75000000000000 15.999 28 O 0.08790810862814 0.73187920680936 0.08497429190581 15.999 29 O 0.53600579971961 0.41842839352683 0.75000000000000 15.999 30 O 0.64397109818122 0.91209189137186 0.08497429190581 15.999 31 O 0.73187920680936 0.64397109818122 0.91502570809419 15.999 32 O 0.46399420028039 0.58157160647317 0.25000000000000 15.999 33 O 0.11757740619279 0.53600579971961 0.25000000000000 15.999 34 O 0.41842839352683 0.88242259380721 0.25000000000000 15.999 35 O 0.73187920680936 0.64397109818122 0.58497429190581 15.999 36 O 0.26812079319064 0.35602890181878 0.41502570809419 15.999 37 O 0.52365808728071 0.66090862303487 0.75000000000000 15.999 38 O 0.58157160647317 0.11757740619279 0.75000000000000 15.999 39 O 0.91209189137186 0.26812079319064 0.91502570809419 15.999 40 O 0.08790810862814 0.73187920680936 0.41502570809419 15.999 41 O 0.35602890181878 0.08790810862814 0.91502570809419 15.999 42 O 0.66090862303487 0.13725053575416 0.25000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.267062957568957 0.000000000000000 0.000000000000000 b -5.133531478784478 8.891537343508908 0.000000000000000 c 0.000000000000000 0.000000000000000 15.282811740000000 Atomic positions (fractional): 1 Ba 0.33333333333333 0.66666666666667 0.49971790131280 137.327 > 1 2 Ba 0.33333333333333 0.66666666666667 0.99971790131280 137.327 > 1 3 Ba 0.01444588226267 0.75555776833527 0.37500000000000 137.327 > 3 4 Ba 0.01444588226267 0.75555776833527 0.87500000000000 137.327 > 3 5 Ba 0.98555411773733 0.24444223166473 0.12500000000000 137.327 > 5 6 Ba 0.98555411773733 0.24444223166473 0.62500000000000 137.327 > 5 7 Ba 0.24444223166473 0.25888811392740 0.37500000000000 137.327 > 7 8 Ba 0.24444223166473 0.25888811392740 0.87500000000000 137.327 > 7 9 Ba 0.25888811392740 0.01444588226267 0.12500000000000 137.327 > 9 10 Ba 0.25888811392740 0.01444588226267 0.62500000000000 137.327 > 9 11 Ba 0.66666666666667 0.33333333333333 0.24971790131280 137.327 > 11 12 Ba 0.66666666666667 0.33333333333333 0.74971790131280 137.327 > 11 13 Ba 0.33333333333333 0.66666666666667 0.25028209868720 137.327 > 13 14 Ba 0.33333333333333 0.66666666666667 0.75028209868720 137.327 > 13 15 Ba 0.74111188607260 0.98555411773733 0.37500000000000 137.327 > 15 16 Ba 0.74111188607260 0.98555411773733 0.87500000000000 137.327 > 15 17 Ba 0.75555776833527 0.74111188607260 0.12500000000000 137.327 > 17 18 Ba 0.75555776833527 0.74111188607260 0.62500000000000 137.327 > 17 19 Ba 0.66666666666667 0.33333333333333 0.00028209868720 137.327 > 19 20 Ba 0.66666666666667 0.33333333333333 0.50028209868720 137.327 > 19 21 P 0.62979805259494 0.59364602643210 0.37500000000000 30.974 > 21 22 P 0.62979805259494 0.59364602643210 0.87500000000000 30.974 > 21 23 P 0.96384797383716 0.37020194740506 0.37500000000000 30.974 > 23 24 P 0.96384797383716 0.37020194740506 0.87500000000000 30.974 > 23 25 P 0.03615202616284 0.62979805259494 0.12500000000000 30.974 > 25 26 P 0.03615202616284 0.62979805259494 0.62500000000000 30.974 > 25 27 P 0.37020194740506 0.40635397356790 0.12500000000000 30.974 > 27 28 P 0.37020194740506 0.40635397356790 0.62500000000000 30.974 > 27 29 P 0.59364602643210 0.96384797383716 0.12500000000000 30.974 > 29 30 P 0.59364602643210 0.96384797383716 0.62500000000000 30.974 > 29 31 P 0.40635397356790 0.03615202616284 0.37500000000000 30.974 > 31 32 P 0.40635397356790 0.03615202616284 0.87500000000000 30.974 > 31 33 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 > 33 34 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 > 33 35 Cl 0.00000000000000 0.00000000000000 0.25000000000000 35.453 > 35 36 Cl 0.00000000000000 0.00000000000000 0.75000000000000 35.453 > 35 37 O 0.35602890181878 0.08790810862814 0.29248714595291 15.999 > 37 38 O 0.35602890181878 0.08790810862814 0.79248714595291 15.999 > 37 39 O 0.26812079319064 0.35602890181878 0.04248714595291 15.999 > 39 40 O 0.26812079319064 0.35602890181878 0.54248714595291 15.999 > 39 41 O 0.86274946424584 0.52365808728071 0.12500000000000 15.999 > 41 42 O 0.86274946424584 0.52365808728071 0.62500000000000 15.999 > 41 43 O 0.13725053575416 0.47634191271928 0.37500000000000 15.999 > 43 44 O 0.13725053575416 0.47634191271928 0.87500000000000 15.999 > 43 45 O 0.64397109818122 0.91209189137186 0.20751285404709 15.999 > 45 46 O 0.64397109818122 0.91209189137186 0.70751285404709 15.999 > 45 47 O 0.47634191271928 0.33909137696513 0.12500000000000 15.999 > 47 48 O 0.47634191271928 0.33909137696513 0.62500000000000 15.999 > 47 49 O 0.88242259380721 0.46399420028039 0.37500000000000 15.999 > 49 50 O 0.88242259380721 0.46399420028039 0.87500000000000 15.999 > 49 51 O 0.91209189137186 0.26812079319064 0.29248714595291 15.999 > 51 52 O 0.91209189137186 0.26812079319064 0.79248714595291 15.999 > 51 53 O 0.33909137696513 0.86274946424584 0.37500000000000 15.999 > 53 54 O 0.33909137696513 0.86274946424584 0.87500000000000 15.999 > 53 55 O 0.08790810862814 0.73187920680936 0.04248714595291 15.999 > 55 56 O 0.08790810862814 0.73187920680936 0.54248714595291 15.999 > 55 57 O 0.53600579971961 0.41842839352683 0.37500000000000 15.999 > 57 58 O 0.53600579971961 0.41842839352683 0.87500000000000 15.999 > 57 59 O 0.64397109818122 0.91209189137186 0.04248714595291 15.999 > 59 60 O 0.64397109818122 0.91209189137186 0.54248714595291 15.999 > 59 61 O 0.73187920680936 0.64397109818122 0.45751285404709 15.999 > 61 62 O 0.73187920680936 0.64397109818122 0.95751285404709 15.999 > 61 63 O 0.46399420028039 0.58157160647317 0.12500000000000 15.999 > 63 64 O 0.46399420028039 0.58157160647317 0.62500000000000 15.999 > 63 65 O 0.11757740619279 0.53600579971961 0.12500000000000 15.999 > 65 66 O 0.11757740619279 0.53600579971961 0.62500000000000 15.999 > 65 67 O 0.41842839352683 0.88242259380721 0.12500000000000 15.999 > 67 68 O 0.41842839352683 0.88242259380721 0.62500000000000 15.999 > 67 69 O 0.73187920680936 0.64397109818122 0.29248714595291 15.999 > 69 70 O 0.73187920680936 0.64397109818122 0.79248714595291 15.999 > 69 71 O 0.26812079319064 0.35602890181878 0.20751285404709 15.999 > 71 72 O 0.26812079319064 0.35602890181878 0.70751285404709 15.999 > 71 73 O 0.52365808728071 0.66090862303487 0.37500000000000 15.999 > 73 74 O 0.52365808728071 0.66090862303487 0.87500000000000 15.999 > 73 75 O 0.58157160647317 0.11757740619279 0.37500000000000 15.999 > 75 76 O 0.58157160647317 0.11757740619279 0.87500000000000 15.999 > 75 77 O 0.91209189137186 0.26812079319064 0.45751285404709 15.999 > 77 78 O 0.91209189137186 0.26812079319064 0.95751285404709 15.999 > 77 79 O 0.08790810862814 0.73187920680936 0.20751285404709 15.999 > 79 80 O 0.08790810862814 0.73187920680936 0.70751285404709 15.999 > 79 81 O 0.35602890181878 0.08790810862814 0.45751285404709 15.999 > 81 82 O 0.35602890181878 0.08790810862814 0.95751285404709 15.999 > 81 83 O 0.66090862303487 0.13725053575416 0.12500000000000 15.999 > 83 84 O 0.66090862303487 0.13725053575416 0.62500000000000 15.999 > 83 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.1613739 0.0000003 0.0000000 -0.0000003 3.1613739 0.0000000 0.0000000 0.0000000 3.1514729 -------------------------- Born effective charges -------------------------- 1 Ba 2.6293494 0.0407341 0.0000000 -0.0407341 2.6293494 0.0000000 0.0000000 -0.0000000 2.7765962 2 Ba 2.6109378 0.0926383 0.0000000 0.1080126 2.7553456 0.0000000 0.0000000 -0.0000000 2.8338067 3 Ba 2.6109378 0.0926383 0.0000000 0.1080126 2.7553456 0.0000000 0.0000000 -0.0000000 2.8338067 4 Ba 2.8061281 0.0046805 0.0000000 0.0200549 2.5601553 0.0000000 0.0000000 -0.0000000 2.8338067 5 Ba 2.6323593 -0.1203803 0.0000000 -0.1050060 2.7339241 0.0000000 0.0000000 -0.0000000 2.8338067 6 Ba 2.6293494 0.0407341 0.0000000 -0.0407341 2.6293494 0.0000000 0.0000000 -0.0000000 2.7765962 7 Ba 2.6293494 0.0407341 0.0000000 -0.0407341 2.6293494 0.0000000 0.0000000 -0.0000000 2.7765962 8 Ba 2.6323593 -0.1203803 0.0000000 -0.1050060 2.7339241 0.0000000 0.0000000 -0.0000000 2.8338067 9 Ba 2.8061281 0.0046805 0.0000000 0.0200549 2.5601553 0.0000000 0.0000000 -0.0000000 2.8338067 10 Ba 2.6293494 0.0407341 0.0000000 -0.0407341 2.6293494 0.0000000 0.0000000 -0.0000000 2.7765962 11 P 3.4709354 -0.2293678 0.0000000 -0.1382491 3.3546011 0.0000000 0.0000000 -0.0000000 3.0596744 12 P 3.5428674 0.0967191 0.0000000 0.1878379 3.2826690 0.0000000 0.0000000 -0.0000000 3.0596744 13 P 3.5428674 0.0967191 0.0000000 0.1878379 3.2826690 0.0000000 0.0000000 -0.0000000 3.0596744 14 P 3.4709354 -0.2293678 0.0000000 -0.1382491 3.3546011 0.0000000 0.0000000 -0.0000000 3.0596744 15 P 3.2245018 -0.0040294 0.0000000 0.0870894 3.6010346 0.0000000 0.0000000 -0.0000000 3.0596744 16 P 3.2245018 -0.0040294 0.0000000 0.0870894 3.6010346 0.0000000 0.0000000 -0.0000000 3.0596744 17 Cl -1.1878114 -0.0332935 0.0000000 0.0332935 -1.1878114 0.0000000 0.0000000 -0.0000000 -1.4840025 18 Cl -1.1878114 -0.0332935 0.0000000 0.0332935 -1.1878114 0.0000000 0.0000000 -0.0000000 -1.4840025 19 O -1.7217171 0.1219714 -0.4446849 0.1006926 -1.4725068 0.1589393 -0.4058373 0.1535730 -2.2547525 20 O -1.6312257 -0.1529378 -0.3599879 -0.1742166 -1.5629982 -0.3056388 -0.3359168 -0.2746789 -2.2547525 21 O -2.2464259 -0.7099818 0.0000000 -0.6974295 -1.9909592 0.0000000 0.0000000 -0.0000000 -1.3962686 22 O -2.2464259 -0.7099818 0.0000000 -0.6974295 -1.9909592 0.0000000 0.0000000 -0.0000000 -1.3962686 23 O -1.7217171 0.1219714 -0.4446849 0.1006926 -1.4725068 0.1589393 -0.4058373 0.1535730 -2.2547525 24 O -2.6642529 0.4561970 0.0000000 0.4687493 -1.5731323 0.0000000 0.0000000 -0.0000000 -1.3962686 25 O -2.2686063 0.4497884 0.0000000 0.4054170 -2.0113056 0.0000000 0.0000000 -0.0000000 -1.3441041 26 O -1.4383931 0.0628846 0.0846970 0.0416059 -1.7558309 -0.4645781 0.0699205 -0.4282520 -2.2547525 27 O -1.4453990 0.2349564 0.0000000 0.2475086 -2.7919862 0.0000000 0.0000000 -0.0000000 -1.3962686 28 O -1.4383931 0.0628846 -0.0846970 0.0416059 -1.7558309 0.4645781 -0.0699205 0.4282520 -2.2547525 29 O -1.7053160 -0.0802012 0.0000000 -0.1245726 -2.5745959 0.0000000 0.0000000 -0.0000000 -1.3441041 30 O -1.7217171 0.1219714 0.4446849 0.1006926 -1.4725068 -0.1589393 0.4058373 -0.1535730 -2.2547525 31 O -1.6312257 -0.1529378 -0.3599879 -0.1742166 -1.5629982 -0.3056388 -0.3359168 -0.2746789 -2.2547525 32 O -1.7053160 -0.0802012 0.0000000 -0.1245726 -2.5745959 0.0000000 0.0000000 -0.0000000 -1.3441041 33 O -2.2686063 0.4497884 0.0000000 0.4054170 -2.0113056 0.0000000 0.0000000 -0.0000000 -1.3441041 34 O -2.4459455 -0.3030301 0.0000000 -0.3474015 -1.8339663 0.0000000 0.0000000 -0.0000000 -1.3441041 35 O -1.6312257 -0.1529378 0.3599879 -0.1742166 -1.5629982 0.3056388 0.3359168 0.2746789 -2.2547525 36 O -1.6312257 -0.1529378 0.3599879 -0.1742166 -1.5629982 0.3056388 0.3359168 0.2746789 -2.2547525 37 O -2.6642529 0.4561970 0.0000000 0.4687493 -1.5731323 0.0000000 0.0000000 -0.0000000 -1.3962686 38 O -2.4459455 -0.3030301 0.0000000 -0.3474015 -1.8339663 0.0000000 0.0000000 -0.0000000 -1.3441041 39 O -1.4383931 0.0628846 -0.0846970 0.0416059 -1.7558309 0.4645781 -0.0699205 0.4282520 -2.2547525 40 O -1.4383931 0.0628846 0.0846970 0.0416059 -1.7558309 -0.4645781 0.0699205 -0.4282520 -2.2547525 41 O -1.7217171 0.1219714 0.4446849 0.1006926 -1.4725068 -0.1589393 0.4058373 -0.1535730 -2.2547525 42 O -1.4453990 0.2349564 0.0000000 0.2475086 -2.7919862 0.0000000 0.0000000 -0.0000000 -1.3962686 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000002 (xyx) 0.00000002 (xyx) 0.00000002 (xxy) 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 ... [ 6 6 7 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.47, Number of G-points: 283, Lambda: 0.09 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/32) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 32 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 1.790 ( 0.000 0.000 0.000) 0.000 1.790 ( 0.000 0.000 0.000) 0.000 1.916 ( 0.000 0.000 0.000) 0.000 1.916 ( 0.000 0.000 0.000) 0.000 1.932 ( 0.000 0.000 0.000) 0.000 1.932 ( 0.000 0.000 0.000) 0.000 2.124 ( 0.000 0.000 0.000) 0.000 2.239 ( 0.000 0.000 0.000) 0.000 2.239 ( 0.000 0.000 0.000) 0.000 2.263 ( 0.000 0.000 0.000) 0.000 2.263 ( 0.000 0.000 0.000) 0.000 2.414 ( 0.000 0.000 0.000) 0.000 2.464 ( 0.000 0.000 0.000) 0.000 2.471 ( 0.000 0.000 0.000) 0.000 2.471 ( 0.000 0.000 0.000) 0.000 2.509 ( 0.000 0.000 0.000) 0.000 2.509 ( 0.000 0.000 0.000) 0.000 2.550 ( 0.000 0.000 0.000) 0.000 2.912 ( 0.000 0.000 0.000) 0.000 3.088 ( 0.000 0.000 0.000) 0.000 3.113 ( 0.000 0.000 0.000) 0.000 3.166 ( 0.000 0.000 0.000) 0.000 3.241 ( 0.000 0.000 0.000) 0.000 3.241 ( 0.000 0.000 0.000) 0.000 3.462 ( 0.000 0.000 0.000) 0.000 3.688 ( 0.000 0.000 0.000) 0.000 3.688 ( 0.000 0.000 0.000) 0.000 3.763 ( 0.000 0.000 0.000) 0.000 3.763 ( 0.000 0.000 0.000) 0.000 3.908 ( 0.000 0.000 0.000) 0.000 3.908 ( 0.000 0.000 0.000) 0.000 3.959 ( 0.000 0.000 0.000) 0.000 4.012 ( 0.000 0.000 0.000) 0.000 4.067 ( 0.000 0.000 0.000) 0.000 4.067 ( 0.000 0.000 0.000) 0.000 4.079 ( 0.000 0.000 0.000) 0.000 4.079 ( 0.000 0.000 0.000) 0.000 4.406 ( 0.000 0.000 0.000) 0.000 4.451 ( 0.000 0.000 0.000) 0.000 4.521 ( 0.000 0.000 0.000) 0.000 4.521 ( 0.000 0.000 0.000) 0.000 4.639 ( 0.000 0.000 0.000) 0.000 4.647 ( 0.000 0.000 0.000) 0.000 4.647 ( 0.000 0.000 0.000) 0.000 4.680 ( 0.000 0.000 0.000) 0.000 4.680 ( 0.000 0.000 0.000) 0.000 4.979 ( 0.000 0.000 0.000) 0.000 4.979 ( 0.000 0.000 0.000) 0.000 5.212 ( 0.000 0.000 0.000) 0.000 5.229 ( 0.000 0.000 0.000) 0.000 5.299 ( 0.000 0.000 0.000) 0.000 5.299 ( 0.000 0.000 0.000) 0.000 5.490 ( 0.000 0.000 0.000) 0.000 5.510 ( 0.000 0.000 0.000) 0.000 5.590 ( 0.000 0.000 0.000) 0.000 5.590 ( 0.000 0.000 0.000) 0.000 5.662 ( 0.000 0.000 0.000) 0.000 5.758 ( 0.000 0.000 0.000) 0.000 5.758 ( 0.000 0.000 0.000) 0.000 5.787 ( 0.000 0.000 0.000) 0.000 5.862 ( 0.000 0.000 0.000) 0.000 5.895 ( 0.000 0.000 0.000) 0.000 5.895 ( 0.000 0.000 0.000) 0.000 6.328 ( 0.000 0.000 0.000) 0.000 6.357 ( 0.000 0.000 0.000) 0.000 6.487 ( 0.000 0.000 0.000) 0.000 6.487 ( 0.000 0.000 0.000) 0.000 6.710 ( 0.000 0.000 0.000) 0.000 6.710 ( 0.000 0.000 0.000) 0.000 11.556 ( 0.000 0.000 0.000) 0.000 11.611 ( 0.000 0.000 0.000) 0.000 11.611 ( 0.000 0.000 0.000) 0.000 11.654 ( 0.000 0.000 0.000) 0.000 11.654 ( 0.000 0.000 0.000) 0.000 12.164 ( 0.000 0.000 0.000) 0.000 12.170 ( 0.000 0.000 0.000) 0.000 12.170 ( 0.000 0.000 0.000) 0.000 12.453 ( 0.000 0.000 0.000) 0.000 12.453 ( 0.000 0.000 0.000) 0.000 12.583 ( 0.000 0.000 0.000) 0.000 12.754 ( 0.000 0.000 0.000) 0.000 15.725 ( 0.000 0.000 0.000) 0.000 15.725 ( 0.000 0.000 0.000) 0.000 15.733 ( 0.000 0.000 0.000) 0.000 15.892 ( 0.000 0.000 0.000) 0.000 15.892 ( 0.000 0.000 0.000) 0.000 15.994 ( 0.000 0.000 0.000) 0.000 15.994 ( 0.000 0.000 0.000) 0.000 16.023 ( 0.000 0.000 0.000) 0.000 16.197 ( 0.000 0.000 0.000) 0.000 16.197 ( 0.000 0.000 0.000) 0.000 16.215 ( 0.000 0.000 0.000) 0.000 16.527 ( 0.000 0.000 0.000) 0.000 16.527 ( 0.000 0.000 0.000) 0.000 16.568 ( 0.000 0.000 0.000) 0.000 16.650 ( 0.000 0.000 0.000) 0.000 16.710 ( 0.000 0.000 0.000) 0.000 16.750 ( 0.000 0.000 0.000) 0.000 16.750 ( 0.000 0.000 0.000) 0.000 26.903 ( 0.000 0.000 0.000) 0.000 26.912 ( 0.000 0.000 0.000) 0.000 26.912 ( 0.000 0.000 0.000) 0.000 26.918 ( 0.000 0.000 0.000) 0.000 26.962 ( 0.000 0.000 0.000) 0.000 26.962 ( 0.000 0.000 0.000) 0.000 29.082 ( 0.000 0.000 0.000) 0.000 29.082 ( 0.000 0.000 0.000) 0.000 29.116 ( 0.000 0.000 0.000) 0.000 29.116 ( 0.000 0.000 0.000) 0.000 29.197 ( 0.000 0.000 0.000) 0.000 29.307 ( 0.000 0.000 0.000) 0.000 29.340 ( 0.000 0.000 0.000) 0.000 29.513 ( 0.000 0.000 0.000) 0.000 29.513 ( 0.000 0.000 0.000) 0.000 29.553 ( 0.000 0.000 0.000) 0.000 29.553 ( 0.000 0.000 0.000) 0.000 29.681 ( 0.000 0.000 0.000) 0.000 29.681 ( 0.000 0.000 0.000) 0.000 29.938 ( 0.000 0.000 0.000) 0.000 29.996 ( 0.000 0.000 0.000) 0.000 30.342 ( 0.000 0.000 0.000) 0.000 30.342 ( 0.000 0.000 0.000) 0.000 31.347 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/32) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.406 ( 17.567 10.914 0.000) 20.682 0.478 ( 21.847 12.610 0.000) 25.225 0.791 ( 35.256 19.964 0.000) 40.516 1.682 ( -8.773 -5.117 0.000) 10.156 1.735 ( -3.106 -1.709 0.000) 3.545 1.921 ( -2.459 -0.399 0.000) 2.491 1.930 ( 0.065 -0.916 0.000) 0.919 1.973 ( 3.135 2.668 0.000) 4.116 2.051 ( 7.363 3.260 0.000) 8.053 2.064 ( -4.650 -3.255 0.000) 5.675 2.183 ( -4.264 1.832 0.000) 4.641 2.203 ( -0.267 -4.135 0.000) 4.144 2.268 ( -0.625 -0.713 0.000) 0.948 2.295 ( -5.558 -3.095 0.000) 6.362 2.295 ( 1.153 1.110 0.000) 1.601 2.469 ( -1.228 2.589 0.000) 2.865 2.507 ( 3.769 -2.425 0.000) 4.482 2.520 ( 0.625 1.239 0.000) 1.388 2.549 ( 3.422 0.937 0.000) 3.548 2.569 ( 3.676 3.474 0.000) 5.058 2.573 ( 1.499 1.122 0.000) 1.872 2.894 ( -1.000 -0.676 0.000) 1.207 3.101 ( -0.563 -0.275 0.000) 0.627 3.110 ( 0.214 0.047 0.000) 0.219 3.174 ( 0.592 0.424 0.000) 0.728 3.235 ( -0.912 -0.187 0.000) 0.931 3.257 ( -4.370 -2.940 0.000) 5.267 3.493 ( 1.580 1.442 0.000) 2.139 3.651 ( -2.927 -1.710 0.000) 3.390 3.670 ( -6.946 -4.455 0.000) 8.252 3.742 ( 4.347 2.483 0.000) 5.006 3.743 ( -2.007 -0.897 0.000) 2.199 3.886 ( -2.077 -1.139 0.000) 2.369 3.924 ( -3.429 -2.846 0.000) 4.456 3.944 ( 2.975 1.735 0.000) 3.444 3.978 ( -2.100 -3.979 0.000) 4.499 4.033 ( 1.674 0.926 0.000) 1.913 4.046 ( -3.846 3.472 0.000) 5.182 4.163 ( 5.040 -0.120 0.000) 5.041 4.354 ( -4.831 -3.229 0.000) 5.811 4.359 ( -3.289 -1.915 0.000) 3.806 4.497 ( -3.364 1.108 0.000) 3.541 4.582 ( 2.879 -0.887 0.000) 3.012 4.641 ( -1.509 0.652 0.000) 1.644 4.677 ( 2.331 0.686 0.000) 2.430 4.683 ( 3.000 1.895 0.000) 3.548 4.714 ( 5.467 3.009 0.000) 6.240 4.719 ( 3.379 1.682 0.000) 3.775 4.976 ( -0.259 -0.137 0.000) 0.293 5.011 ( 2.916 1.670 0.000) 3.360 5.067 ( 0.155 0.213 0.000) 0.263 5.195 ( -1.668 -1.020 0.000) 1.955 5.213 ( 0.395 0.548 0.000) 0.676 5.345 ( 3.425 1.330 0.000) 3.675 5.487 ( -0.416 -0.336 0.000) 0.535 5.516 ( 0.447 0.651 0.000) 0.790 5.550 ( -3.816 -1.902 0.000) 4.264 5.586 ( -0.187 -0.316 0.000) 0.367 5.673 ( 0.529 0.298 0.000) 0.607 5.707 ( -4.214 -2.590 0.000) 4.946 5.748 ( -0.994 0.138 0.000) 1.003 5.771 ( -1.028 -1.334 0.000) 1.684 5.819 ( -3.405 -1.696 0.000) 3.804 5.890 ( -0.399 -0.416 0.000) 0.576 5.911 ( 1.196 0.803 0.000) 1.441 5.962 ( -1.370 -0.843 0.000) 1.609 6.342 ( -0.276 -0.545 0.000) 0.611 6.381 ( 3.333 2.653 0.000) 4.260 6.493 ( 0.971 -0.245 0.000) 1.001 6.554 ( 4.869 2.991 0.000) 5.714 6.733 ( 2.312 1.727 0.000) 2.886 7.557 ( -5.945 -3.555 0.000) 6.927 11.533 ( -0.954 -0.551 0.000) 1.102 11.603 ( -0.729 -0.416 0.000) 0.839 11.611 ( -0.013 -0.013 0.000) 0.018 11.655 ( 0.058 0.033 0.000) 0.067 11.742 ( 6.691 3.863 0.000) 7.727 12.123 ( -3.069 -1.351 0.000) 3.354 12.139 ( -2.502 -1.391 0.000) 2.862 12.167 ( -0.013 -0.454 0.000) 0.455 12.443 ( -1.548 -0.947 0.000) 1.815 12.521 ( 5.097 2.929 0.000) 5.879 12.537 ( -4.120 -2.378 0.000) 4.757 12.772 ( 1.355 0.838 0.000) 1.593 15.724 ( -0.081 -0.064 0.000) 0.103 15.726 ( -0.012 0.015 0.000) 0.019 15.730 ( -0.185 -0.112 0.000) 0.216 15.887 ( -0.321 -0.272 0.000) 0.421 15.957 ( -2.500 -1.402 0.000) 2.866 15.989 ( -0.269 -0.705 0.000) 0.755 16.025 ( -0.606 0.265 0.000) 0.662 16.054 ( 1.048 0.547 0.000) 1.182 16.198 ( 0.102 0.059 0.000) 0.118 16.203 ( -1.074 -0.633 0.000) 1.247 16.223 ( 2.294 1.324 0.000) 2.649 16.494 ( -1.741 -1.039 0.000) 2.028 16.550 ( -1.677 -0.968 0.000) 1.936 16.660 ( -0.847 -0.560 0.000) 1.015 16.714 ( 0.496 0.853 0.000) 0.987 16.759 ( -0.106 4.175 0.000) 4.177 16.777 ( 4.410 -2.792 0.000) 5.219 16.885 ( 0.822 1.151 0.000) 1.414 26.895 ( -0.674 -0.411 0.000) 0.790 26.898 ( -1.023 -0.560 0.000) 1.166 26.908 ( -0.263 -0.172 0.000) 0.314 26.952 ( 1.004 0.584 0.000) 1.161 26.965 ( 0.329 0.167 0.000) 0.369 26.968 ( 0.446 0.287 0.000) 0.530 29.072 ( -0.352 -0.479 0.000) 0.595 29.088 ( 0.310 0.611 0.000) 0.685 29.130 ( 0.765 0.287 0.000) 0.817 29.186 ( -0.808 -0.460 0.000) 0.930 29.330 ( 2.164 1.181 0.000) 2.465 29.344 ( 0.380 0.219 0.000) 0.438 29.476 ( -2.311 -1.333 0.000) 2.668 29.489 ( -1.202 -0.695 0.000) 1.388 29.585 ( 1.839 1.062 0.000) 2.123 29.602 ( 3.452 1.993 0.000) 3.986 29.673 ( -1.041 0.082 0.000) 1.045 29.714 ( 3.224 1.238 0.000) 3.454 29.852 ( -5.697 -3.296 0.000) 6.581 29.968 ( -2.497 -1.441 0.000) 2.883 30.100 ( -0.116 -0.026 0.000) 0.119 30.428 ( 8.077 4.609 0.000) 9.299 31.313 ( -3.871 -2.002 0.000) 4.358 31.395 ( -1.762 -1.226 0.000) 2.146 ======================= Grid point 2 (3/32) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.763 ( 14.222 9.872 0.000) 17.313 0.939 ( 20.521 11.803 0.000) 23.673 1.356 ( -0.189 0.131 0.000) 0.230 1.578 ( 14.101 9.292 0.000) 16.887 1.701 ( 3.691 -3.194 0.000) 4.881 1.739 ( -14.140 -7.417 0.000) 15.967 1.919 ( 0.273 -1.656 0.000) 1.678 2.033 ( 1.366 1.765 0.000) 2.231 2.090 ( 4.381 9.239 0.000) 10.225 2.149 ( -2.657 1.556 0.000) 3.079 2.177 ( 1.624 0.409 0.000) 1.674 2.183 ( 1.517 -1.891 0.000) 2.424 2.221 ( -2.632 -2.600 0.000) 3.700 2.233 ( 2.529 0.401 0.000) 2.560 2.316 ( 0.120 0.742 0.000) 0.752 2.479 ( -1.362 2.751 0.000) 3.070 2.482 ( -0.541 -7.442 0.000) 7.461 2.550 ( 0.493 2.301 0.000) 2.353 2.585 ( 0.936 -1.272 0.000) 1.580 2.611 ( -2.516 -0.143 0.000) 2.520 2.623 ( 2.746 1.632 0.000) 3.194 2.901 ( 2.343 0.290 0.000) 2.361 2.991 ( -6.939 -3.937 0.000) 7.978 3.136 ( 2.354 0.477 0.000) 2.402 3.187 ( -0.028 0.933 0.000) 0.933 3.187 ( -3.011 -1.064 0.000) 3.193 3.208 ( -3.473 -0.536 0.000) 3.514 3.395 ( -7.988 -3.828 0.000) 8.858 3.588 ( -2.243 -1.425 0.000) 2.657 3.646 ( 4.255 0.264 0.000) 4.263 3.714 ( 0.267 0.634 0.000) 0.688 3.823 ( -2.810 -5.398 0.000) 6.085 3.825 ( -1.475 -3.594 0.000) 3.885 3.841 ( 2.318 4.221 0.000) 4.816 3.919 ( -2.542 -0.550 0.000) 2.601 4.008 ( -5.397 2.836 0.000) 6.097 4.014 ( 2.638 1.883 0.000) 3.241 4.071 ( 2.014 0.691 0.000) 2.129 4.236 ( 6.686 -4.685 0.000) 8.165 4.273 ( -2.005 -1.979 0.000) 2.817 4.291 ( -2.642 -1.609 0.000) 3.093 4.416 ( -8.249 3.818 0.000) 9.090 4.581 ( 0.440 -2.486 0.000) 2.524 4.654 ( 0.385 2.610 0.000) 2.638 4.725 ( 2.439 0.439 0.000) 2.478 4.758 ( 2.961 2.131 0.000) 3.648 4.822 ( 6.432 2.332 0.000) 6.842 4.859 ( 7.531 4.011 0.000) 8.532 4.972 ( 0.146 0.141 0.000) 0.203 5.036 ( -1.623 -2.118 0.000) 2.668 5.099 ( 4.829 2.675 0.000) 5.521 5.108 ( -6.491 -1.321 0.000) 6.625 5.278 ( 3.431 1.331 0.000) 3.679 5.408 ( 2.879 0.415 0.000) 2.909 5.416 ( -7.124 -4.740 0.000) 8.557 5.478 ( -1.708 0.292 0.000) 1.733 5.539 ( 0.830 1.644 0.000) 1.842 5.576 ( -3.462 -2.303 0.000) 4.158 5.592 ( -2.584 -2.184 0.000) 3.383 5.673 ( -0.442 -0.108 0.000) 0.455 5.702 ( -3.182 -0.917 0.000) 3.312 5.764 ( 1.934 -1.476 0.000) 2.433 5.778 ( -1.450 1.176 0.000) 1.868 5.874 ( -0.885 -0.671 0.000) 1.111 5.936 ( 0.888 0.584 0.000) 1.063 5.939 ( -0.658 -0.433 0.000) 0.787 6.354 ( 2.101 -0.119 0.000) 2.105 6.427 ( -1.482 2.578 0.000) 2.973 6.527 ( 3.926 -1.202 0.000) 4.106 6.640 ( 2.130 1.267 0.000) 2.478 6.851 ( 7.751 6.465 0.000) 10.094 7.376 ( -9.801 -6.424 0.000) 11.719 11.528 ( 0.378 0.215 0.000) 0.435 11.582 ( -1.121 -0.638 0.000) 1.290 11.611 ( -0.012 -0.013 0.000) 0.018 11.656 ( 0.056 0.033 0.000) 0.065 11.910 ( 8.086 4.668 0.000) 9.337 12.069 ( -2.218 -0.418 0.000) 2.257 12.084 ( -2.023 -1.489 0.000) 2.512 12.165 ( 0.187 -0.339 0.000) 0.387 12.403 ( -1.775 -1.164 0.000) 2.122 12.416 ( -6.477 -3.739 0.000) 7.479 12.634 ( 4.645 2.601 0.000) 5.323 12.796 ( 0.481 0.451 0.000) 0.659 15.722 ( -0.080 -0.154 0.000) 0.174 15.723 ( -0.201 0.023 0.000) 0.202 15.728 ( 0.037 -0.010 0.000) 0.038 15.880 ( -0.123 -0.434 0.000) 0.452 15.906 ( -1.896 -1.280 0.000) 2.287 15.973 ( -0.767 -0.616 0.000) 0.984 16.014 ( -0.674 -0.088 0.000) 0.679 16.077 ( 0.816 0.916 0.000) 1.227 16.174 ( -1.255 -0.889 0.000) 1.538 16.201 ( 0.101 0.059 0.000) 0.117 16.287 ( 3.242 1.872 0.000) 3.744 16.475 ( -0.062 -0.127 0.000) 0.141 16.500 ( -2.660 -1.536 0.000) 3.072 16.618 ( -2.250 -0.878 0.000) 2.416 16.745 ( 1.096 2.014 0.000) 2.293 16.798 ( 0.584 1.691 0.000) 1.789 16.826 ( 4.143 -2.425 0.000) 4.800 16.903 ( -0.302 1.678 0.000) 1.705 26.877 ( -0.689 -0.428 0.000) 0.811 26.884 ( -0.477 -0.230 0.000) 0.530 26.902 ( -0.256 -0.183 0.000) 0.315 26.970 ( 0.558 0.349 0.000) 0.658 26.973 ( 0.403 0.129 0.000) 0.424 26.977 ( 0.258 0.246 0.000) 0.356 29.069 ( 0.381 -0.178 0.000) 0.420 29.099 ( -0.046 0.927 0.000) 0.929 29.131 ( -0.291 -0.737 0.000) 0.793 29.174 ( -0.166 -0.051 0.000) 0.174 29.358 ( 0.857 0.495 0.000) 0.990 29.398 ( 4.147 2.010 0.000) 4.609 29.427 ( -2.030 -1.171 0.000) 2.344 29.470 ( -0.532 -0.309 0.000) 0.615 29.618 ( 1.086 0.628 0.000) 1.255 29.645 ( -2.830 -0.449 0.000) 2.866 29.689 ( 4.518 2.609 0.000) 5.217 29.735 ( -4.119 -2.648 0.000) 4.897 29.801 ( 5.048 2.261 0.000) 5.532 29.893 ( -4.238 -2.447 0.000) 4.894 30.054 ( -3.637 -1.954 0.000) 4.129 30.659 ( 12.430 6.957 0.000) 14.245 31.171 ( -9.244 -4.807 0.000) 10.420 31.364 ( -0.771 -0.807 0.000) 1.115 ======================= Grid point 3 (4/32) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.997 ( 0.000 -0.000 0.000) 0.000 1.198 ( 0.000 0.000 0.000) 0.000 1.302 ( 0.000 0.000 0.000) 0.000 1.444 ( -0.000 0.000 0.000) 0.000 1.675 ( 0.000 0.000 0.000) 0.000 1.913 ( 0.000 0.000 0.000) 0.000 1.935 ( 0.000 0.000 0.000) 0.000 2.073 ( 0.000 0.000 0.000) 0.000 2.132 ( 0.000 0.000 0.000) 0.000 2.163 ( 0.000 -0.000 0.000) 0.000 2.198 ( -0.000 0.000 0.000) 0.000 2.199 ( 0.000 0.000 0.000) 0.000 2.228 ( 0.000 0.000 0.000) 0.000 2.288 ( 0.000 0.000 0.000) 0.000 2.318 ( 0.000 -0.000 0.000) 0.000 2.339 ( 0.000 -0.000 0.000) 0.000 2.508 ( -0.000 -0.000 0.000) 0.000 2.516 ( 0.000 0.000 0.000) 0.000 2.565 ( 0.000 0.000 0.000) 0.000 2.584 ( 0.000 0.000 0.000) 0.000 2.657 ( 0.000 0.000 0.000) 0.000 2.904 ( 0.000 0.000 0.000) 0.000 2.951 ( 0.000 0.000 0.000) 0.000 3.142 ( 0.000 0.000 0.000) 0.000 3.143 ( -0.000 -0.000 0.000) 0.000 3.167 ( 0.000 -0.000 0.000) 0.000 3.187 ( -0.000 0.000 0.000) 0.000 3.321 ( 0.000 0.000 0.000) 0.000 3.564 ( 0.000 0.000 0.000) 0.000 3.666 ( 0.000 0.000 0.000) 0.000 3.767 ( 0.000 -0.000 0.000) 0.000 3.767 ( -0.000 0.000 0.000) 0.000 3.785 ( 0.000 -0.000 0.000) 0.000 3.887 ( 0.000 0.000 0.000) 0.000 3.907 ( 0.000 0.000 0.000) 0.000 3.937 ( 0.000 0.000 0.000) 0.000 4.044 ( 0.000 0.000 0.000) 0.000 4.100 ( 0.000 0.000 0.000) 0.000 4.249 ( 0.000 -0.000 0.000) 0.000 4.257 ( 0.000 0.000 0.000) 0.000 4.286 ( 0.000 0.000 0.000) 0.000 4.347 ( -0.000 0.000 0.000) 0.000 4.572 ( 0.000 -0.000 0.000) 0.000 4.674 ( 0.000 0.000 0.000) 0.000 4.752 ( 0.000 0.000 0.000) 0.000 4.795 ( 0.000 0.000 0.000) 0.000 4.937 ( -0.000 0.000 0.000) 0.000 4.946 ( 0.000 0.000 0.000) 0.000 4.992 ( 0.000 0.000 0.000) 0.000 5.005 ( 0.000 0.000 0.000) 0.000 5.012 ( 0.000 -0.000 0.000) 0.000 5.169 ( 0.000 -0.000 0.000) 0.000 5.297 ( 0.000 0.000 0.000) 0.000 5.313 ( 0.000 0.000 0.000) 0.000 5.435 ( 0.000 0.000 0.000) 0.000 5.464 ( -0.000 0.000 0.000) 0.000 5.483 ( 0.000 -0.000 0.000) 0.000 5.557 ( 0.000 0.000 0.000) 0.000 5.591 ( 0.000 0.000 0.000) 0.000 5.664 ( 0.000 0.000 0.000) 0.000 5.672 ( 0.000 -0.000 0.000) 0.000 5.767 ( -0.000 0.000 0.000) 0.000 5.784 ( 0.000 -0.000 0.000) 0.000 5.860 ( 0.000 0.000 0.000) 0.000 5.931 ( 0.000 0.000 0.000) 0.000 5.947 ( 0.000 0.000 0.000) 0.000 6.390 ( 0.000 -0.000 0.000) 0.000 6.406 ( -0.000 0.000 0.000) 0.000 6.560 ( 0.000 0.000 0.000) 0.000 6.658 ( 0.000 0.000 0.000) 0.000 7.021 ( 0.000 0.000 0.000) 0.000 7.194 ( -0.000 -0.000 0.000) 0.000 11.538 ( 0.000 0.000 0.000) 0.000 11.564 ( 0.000 0.000 0.000) 0.000 11.611 ( 0.000 0.000 0.000) 0.000 11.657 ( 0.000 0.000 0.000) 0.000 12.027 ( 0.000 0.000 0.000) 0.000 12.049 ( 0.000 0.000 0.000) 0.000 12.059 ( 0.000 -0.000 0.000) 0.000 12.165 ( 0.000 0.000 0.000) 0.000 12.317 ( 0.000 0.000 0.000) 0.000 12.380 ( 0.000 0.000 0.000) 0.000 12.691 ( 0.000 0.000 0.000) 0.000 12.798 ( 0.000 0.000 0.000) 0.000 15.720 ( 0.000 0.000 0.000) 0.000 15.722 ( 0.000 0.000 0.000) 0.000 15.729 ( 0.000 0.000 0.000) 0.000 15.879 ( -0.000 -0.000 0.000) 0.000 15.880 ( 0.000 0.000 0.000) 0.000 15.962 ( 0.000 0.000 0.000) 0.000 16.007 ( 0.000 0.000 0.000) 0.000 16.090 ( 0.000 0.000 0.000) 0.000 16.157 ( 0.000 0.000 0.000) 0.000 16.202 ( 0.000 0.000 0.000) 0.000 16.334 ( 0.000 0.000 0.000) 0.000 16.460 ( 0.000 0.000 0.000) 0.000 16.477 ( 0.000 0.000 0.000) 0.000 16.593 ( 0.000 0.000 0.000) 0.000 16.769 ( 0.000 0.000 0.000) 0.000 16.807 ( 0.000 0.000 0.000) 0.000 16.851 ( 0.000 -0.000 0.000) 0.000 16.908 ( 0.000 0.000 0.000) 0.000 26.869 ( 0.000 0.000 0.000) 0.000 26.879 ( 0.000 0.000 0.000) 0.000 26.899 ( 0.000 0.000 0.000) 0.000 26.976 ( 0.000 -0.000 0.000) 0.000 26.979 ( 0.000 -0.000 0.000) 0.000 26.979 ( -0.000 0.000 0.000) 0.000 29.074 ( 0.000 -0.000 0.000) 0.000 29.102 ( 0.000 0.000 0.000) 0.000 29.123 ( 0.000 0.000 0.000) 0.000 29.174 ( 0.000 -0.000 0.000) 0.000 29.375 ( 0.000 0.000 0.000) 0.000 29.396 ( 0.000 0.000 0.000) 0.000 29.465 ( 0.000 0.000 0.000) 0.000 29.467 ( 0.000 0.000 0.000) 0.000 29.588 ( -0.000 0.000 0.000) 0.000 29.630 ( 0.000 0.000 0.000) 0.000 29.695 ( 0.000 0.000 0.000) 0.000 29.790 ( -0.000 -0.000 0.000) 0.000 29.795 ( 0.000 0.000 0.000) 0.000 29.880 ( 0.000 0.000 0.000) 0.000 29.989 ( -0.000 -0.000 0.000) 0.000 30.902 ( -0.000 0.000 0.000) 0.000 30.966 ( 0.000 0.000 0.000) 0.000 31.354 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 8 (5/32) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.700 ( 11.469 17.112 0.000) 20.600 0.819 ( 12.153 21.095 0.000) 24.345 1.281 ( 13.803 24.492 0.000) 28.114 1.595 ( 0.851 -8.143 0.000) 8.187 1.628 ( -7.095 1.410 0.000) 7.234 1.870 ( 0.769 -8.018 0.000) 8.055 1.915 ( -9.552 -0.508 0.000) 9.565 1.976 ( 1.437 -3.970 0.000) 4.222 2.071 ( 6.747 2.277 0.000) 7.121 2.087 ( -1.761 -4.207 0.000) 4.560 2.174 ( 2.285 11.995 0.000) 12.211 2.217 ( -0.254 -4.298 0.000) 4.306 2.239 ( -1.283 -2.595 0.000) 2.895 2.253 ( 0.285 3.522 0.000) 3.533 2.311 ( 1.146 0.667 0.000) 1.326 2.443 ( -1.318 -2.866 0.000) 3.155 2.544 ( 2.160 0.009 0.000) 2.160 2.566 ( -3.153 4.491 0.000) 5.488 2.581 ( -0.623 2.760 0.000) 2.829 2.604 ( 4.144 -0.000 0.000) 4.144 2.608 ( 1.772 2.473 0.000) 3.042 2.869 ( -1.247 -1.066 0.000) 1.640 3.035 ( -4.068 -6.925 0.000) 8.032 3.118 ( 0.137 1.052 0.000) 1.061 3.191 ( 1.193 1.171 0.000) 1.671 3.204 ( -1.385 -1.862 0.000) 2.320 3.223 ( -0.108 -2.895 0.000) 2.897 3.452 ( -2.876 -7.615 0.000) 8.140 3.605 ( -1.575 -2.549 0.000) 2.996 3.613 ( -1.213 1.155 0.000) 1.675 3.702 ( -0.745 -1.523 0.000) 1.695 3.779 ( -0.826 -0.921 0.000) 1.238 3.855 ( -4.396 -2.490 0.000) 5.053 3.885 ( 1.952 2.633 0.000) 3.278 3.952 ( -2.546 -0.501 0.000) 2.595 3.992 ( 1.983 3.028 0.000) 3.619 4.041 ( 7.457 -6.244 0.000) 9.726 4.059 ( 0.586 1.606 0.000) 1.709 4.182 ( -7.705 3.340 0.000) 8.398 4.276 ( -1.647 -2.412 0.000) 2.921 4.307 ( -1.873 -3.119 0.000) 3.638 4.479 ( 5.484 -6.795 0.000) 8.732 4.567 ( -5.938 2.089 0.000) 6.294 4.641 ( 3.512 -0.247 0.000) 3.520 4.710 ( 0.270 2.861 0.000) 2.874 4.747 ( 3.014 4.309 0.000) 5.258 4.785 ( 1.771 4.660 0.000) 4.985 4.808 ( 3.329 6.557 0.000) 7.354 4.970 ( -0.201 -0.424 0.000) 0.469 5.040 ( -2.585 -3.358 0.000) 4.238 5.075 ( 2.855 5.064 0.000) 5.813 5.170 ( 0.626 -3.327 0.000) 3.385 5.278 ( 2.149 6.793 0.000) 7.125 5.332 ( -1.266 -1.341 0.000) 1.844 5.453 ( -3.990 -5.048 0.000) 6.434 5.493 ( 0.401 -2.442 0.000) 2.475 5.570 ( 2.994 3.951 0.000) 4.957 5.580 ( -1.052 -0.288 0.000) 1.091 5.620 ( -4.029 -6.736 0.000) 7.849 5.672 ( -0.303 -0.644 0.000) 0.712 5.724 ( 0.622 -2.146 0.000) 2.234 5.750 ( -3.425 -1.850 0.000) 3.893 5.785 ( 1.114 0.501 0.000) 1.222 5.895 ( -0.338 -0.091 0.000) 0.351 5.919 ( 0.469 0.459 0.000) 0.656 5.930 ( -1.358 -2.206 0.000) 2.590 6.347 ( -0.211 1.406 0.000) 1.422 6.426 ( 3.612 0.412 0.000) 3.636 6.496 ( -1.949 2.064 0.000) 2.839 6.672 ( 3.595 8.215 0.000) 8.967 6.781 ( 4.253 3.207 0.000) 5.327 7.432 ( -5.942 -9.339 0.000) 11.069 11.526 ( 0.049 0.089 0.000) 0.102 11.589 ( -0.583 -1.025 0.000) 1.180 11.610 ( -0.059 -0.089 0.000) 0.107 11.656 ( 0.040 0.068 0.000) 0.079 11.864 ( 4.868 8.431 0.000) 9.735 12.068 ( -1.543 -3.374 0.000) 3.710 12.123 ( 0.028 -1.084 0.000) 1.084 12.152 ( -1.175 -0.347 0.000) 1.225 12.405 ( -1.746 -2.802 0.000) 3.301 12.452 ( -3.705 -6.417 0.000) 7.410 12.612 ( 3.263 5.766 0.000) 6.625 12.794 ( 0.724 0.987 0.000) 1.224 15.722 ( -0.113 -0.115 0.000) 0.161 15.726 ( 0.127 -0.155 0.000) 0.201 15.727 ( -0.183 -0.024 0.000) 0.185 15.882 ( -0.402 -0.175 0.000) 0.439 15.915 ( -1.491 -2.329 0.000) 2.765 15.992 ( -0.451 0.592 0.000) 0.744 16.016 ( -0.082 -1.618 0.000) 1.621 16.057 ( 0.436 0.129 0.000) 0.455 16.183 ( -0.830 -1.256 0.000) 1.506 16.200 ( 0.064 0.110 0.000) 0.127 16.269 ( 1.926 3.337 0.000) 3.853 16.480 ( -0.181 -0.164 0.000) 0.244 16.515 ( -1.527 -2.645 0.000) 3.055 16.647 ( -0.440 -1.396 0.000) 1.464 16.713 ( 0.363 -1.937 0.000) 1.971 16.760 ( 0.858 2.882 0.000) 3.007 16.847 ( -0.341 4.253 0.000) 4.267 16.901 ( 2.035 0.170 0.000) 2.042 26.882 ( -0.516 -0.778 0.000) 0.934 26.886 ( -0.289 -0.645 0.000) 0.707 26.903 ( -0.229 -0.333 0.000) 0.404 26.967 ( 0.439 0.731 0.000) 0.853 26.971 ( 0.165 0.406 0.000) 0.438 26.975 ( 0.293 0.381 0.000) 0.480 29.064 ( -0.535 -0.368 0.000) 0.649 29.090 ( 0.739 0.284 0.000) 0.791 29.142 ( -0.395 -0.254 0.000) 0.469 29.183 ( 0.368 0.588 0.000) 0.694 29.353 ( 0.423 0.734 0.000) 0.847 29.373 ( 1.744 3.514 0.000) 3.923 29.449 ( -0.987 -1.719 0.000) 1.982 29.459 ( -0.868 -1.495 0.000) 1.728 29.637 ( 1.706 2.949 0.000) 3.407 29.642 ( 1.736 3.012 0.000) 3.477 29.696 ( 2.884 -0.748 0.000) 2.980 29.729 ( -2.270 1.256 0.000) 2.595 29.769 ( -1.732 -2.783 0.000) 3.278 29.917 ( -2.236 -3.872 0.000) 4.471 30.071 ( -1.814 -3.339 0.000) 3.800 30.590 ( 6.763 12.002 0.000) 13.776 31.266 ( -1.546 -4.747 0.000) 4.993 31.324 ( -3.579 -4.327 0.000) 5.615 ======================= Grid point 9 (6/32) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.023 ( 7.931 15.937 0.000) 17.801 1.217 ( 13.754 16.701 0.000) 21.636 1.309 ( -12.877 -2.044 0.000) 13.038 1.564 ( 6.449 -9.922 0.000) 11.834 1.620 ( -17.623 -5.042 0.000) 18.330 1.855 ( 11.547 15.730 0.000) 19.513 1.855 ( 5.243 -8.789 0.000) 10.234 2.006 ( 0.966 -3.948 0.000) 4.064 2.056 ( 2.584 1.098 0.000) 2.808 2.152 ( 1.580 -3.614 0.000) 3.945 2.163 ( -2.932 -3.597 0.000) 4.640 2.219 ( 2.847 -3.474 0.000) 4.491 2.295 ( 0.868 0.930 0.000) 1.272 2.326 ( 0.108 9.967 0.000) 9.968 2.338 ( -1.826 5.749 0.000) 6.032 2.392 ( -0.376 4.345 0.000) 4.361 2.540 ( 0.355 -3.360 0.000) 3.379 2.548 ( -2.149 2.553 0.000) 3.337 2.577 ( -6.518 -2.887 0.000) 7.129 2.612 ( -0.271 3.403 0.000) 3.413 2.655 ( 1.168 1.446 0.000) 1.858 2.870 ( 1.782 -2.248 0.000) 2.869 2.930 ( 0.062 -1.855 0.000) 1.856 3.132 ( 1.111 -0.465 0.000) 1.204 3.142 ( -2.105 -4.928 0.000) 5.359 3.178 ( -2.964 -1.444 0.000) 3.297 3.221 ( -0.084 1.910 0.000) 1.911 3.318 ( -2.952 -4.986 0.000) 5.795 3.574 ( -0.769 0.510 0.000) 0.923 3.599 ( 2.138 -3.243 0.000) 3.884 3.724 ( 0.251 -5.956 0.000) 5.961 3.748 ( 3.047 3.849 0.000) 4.909 3.814 ( -1.111 3.540 0.000) 3.711 3.909 ( -1.477 -1.735 0.000) 2.278 3.953 ( -0.727 6.096 0.000) 6.139 4.017 ( -9.863 -2.301 0.000) 10.128 4.049 ( 0.875 1.554 0.000) 1.783 4.078 ( 1.630 -0.072 0.000) 1.632 4.106 ( 8.491 -7.964 0.000) 11.641 4.254 ( -1.085 -2.217 0.000) 2.468 4.265 ( -0.623 2.714 0.000) 2.785 4.449 ( -3.030 -4.018 0.000) 5.032 4.562 ( 0.977 3.773 0.000) 3.897 4.692 ( 0.761 0.650 0.000) 1.001 4.744 ( 0.732 2.069 0.000) 2.195 4.823 ( 0.054 4.556 0.000) 4.556 4.825 ( 2.854 -3.420 0.000) 4.455 4.926 ( 4.000 2.242 0.000) 4.585 4.969 ( 1.457 -0.609 0.000) 1.579 4.989 ( 0.284 -0.064 0.000) 0.292 5.122 ( -5.638 1.415 0.000) 5.813 5.182 ( 2.486 6.151 0.000) 6.634 5.289 ( 2.461 -4.196 0.000) 4.865 5.325 ( -4.099 -4.113 0.000) 5.806 5.390 ( 1.842 3.335 0.000) 3.810 5.453 ( -2.759 -5.042 0.000) 5.748 5.504 ( -2.162 -1.922 0.000) 2.893 5.559 ( 0.929 -2.143 0.000) 2.336 5.642 ( -1.349 6.930 0.000) 7.060 5.668 ( 0.422 0.062 0.000) 0.427 5.690 ( -2.509 -0.439 0.000) 2.547 5.723 ( 1.521 -2.313 0.000) 2.768 5.816 ( 0.334 2.575 0.000) 2.596 5.875 ( -1.580 0.199 0.000) 1.593 5.889 ( 0.910 -4.754 0.000) 4.840 5.932 ( 1.003 -0.863 0.000) 1.323 6.365 ( 0.911 1.148 0.000) 1.465 6.463 ( -2.808 0.200 0.000) 2.815 6.494 ( 3.640 -0.371 0.000) 3.659 6.755 ( -2.848 9.761 0.000) 10.168 6.954 ( 10.416 3.649 0.000) 11.036 7.210 ( -8.187 -10.515 0.000) 13.327 11.536 ( 0.499 0.677 0.000) 0.841 11.568 ( -0.744 -0.839 0.000) 1.121 11.608 ( 0.057 -0.187 0.000) 0.196 11.657 ( 0.016 0.038 0.000) 0.041 12.024 ( -0.342 -2.308 0.000) 2.334 12.027 ( 4.319 7.484 0.000) 8.641 12.109 ( -2.209 2.191 0.000) 3.111 12.148 ( 1.249 -0.992 0.000) 1.595 12.317 ( -3.847 -6.657 0.000) 7.688 12.355 ( -0.085 -3.390 0.000) 3.391 12.705 ( 1.484 4.327 0.000) 4.574 12.800 ( -0.294 -0.372 0.000) 0.474 15.720 ( -0.032 -0.002 0.000) 0.032 15.723 ( -0.143 -0.058 0.000) 0.154 15.727 ( 0.100 -0.082 0.000) 0.129 15.875 ( -0.234 -0.009 0.000) 0.234 15.883 ( -0.435 -0.724 0.000) 0.845 15.980 ( -1.043 -0.023 0.000) 1.043 16.004 ( -0.129 0.008 0.000) 0.129 16.067 ( 1.174 -1.659 0.000) 2.032 16.162 ( -0.523 -0.258 0.000) 0.583 16.202 ( 0.039 0.041 0.000) 0.057 16.335 ( 1.751 3.161 0.000) 3.614 16.459 ( -1.569 -2.808 0.000) 3.216 16.485 ( -0.024 1.055 0.000) 1.055 16.617 ( -2.173 0.540 0.000) 2.239 16.709 ( 2.566 -4.255 0.000) 4.969 16.808 ( 1.275 2.150 0.000) 2.500 16.859 ( -0.580 1.027 0.000) 1.180 16.931 ( -0.074 1.620 0.000) 1.622 26.871 ( -0.291 -0.180 0.000) 0.342 26.877 ( -0.072 -0.416 0.000) 0.422 26.898 ( -0.060 -0.223 0.000) 0.231 26.976 ( 0.139 0.135 0.000) 0.193 26.977 ( 0.155 0.370 0.000) 0.401 26.981 ( 0.064 0.159 0.000) 0.172 29.059 ( 0.389 -0.727 0.000) 0.825 29.106 ( 0.606 0.302 0.000) 0.677 29.123 ( -0.837 -0.463 0.000) 0.957 29.195 ( -0.504 1.558 0.000) 1.637 29.372 ( 0.779 0.989 0.000) 1.259 29.412 ( -1.805 -0.485 0.000) 1.869 29.445 ( 0.755 -1.910 0.000) 2.054 29.450 ( 2.937 3.799 0.000) 4.802 29.630 ( -4.461 -3.710 0.000) 5.802 29.663 ( -1.381 3.764 0.000) 4.009 29.709 ( -1.139 1.786 0.000) 2.119 29.730 ( 5.140 1.587 0.000) 5.379 29.830 ( -1.650 -2.879 0.000) 3.318 29.830 ( 3.261 0.291 0.000) 3.274 29.989 ( -2.646 -4.929 0.000) 5.594 30.839 ( 9.139 11.674 0.000) 14.826 31.106 ( -12.346 -2.401 0.000) 12.577 31.279 ( 3.927 -7.816 0.000) 8.747 ======================= Grid point 10 (7/32) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.007 ( -18.477 1.831 0.000) 18.568 1.218 ( -21.456 -3.666 0.000) 21.766 1.310 ( 7.518 9.415 0.000) 12.048 1.565 ( 4.587 -9.939 0.000) 10.946 1.612 ( 12.677 12.210 0.000) 17.600 1.882 ( 8.518 -9.961 0.000) 13.107 1.925 ( -18.900 -5.463 0.000) 19.674 1.966 ( -1.810 -0.312 0.000) 1.837 2.081 ( -0.861 -3.043 0.000) 3.162 2.102 ( 1.262 -0.892 0.000) 1.545 2.140 ( -0.262 1.167 0.000) 1.196 2.159 ( 4.987 1.345 0.000) 5.165 2.297 ( -0.289 -1.164 0.000) 1.199 2.337 ( -4.843 5.265 0.000) 7.154 2.365 ( -7.976 2.969 0.000) 8.511 2.448 ( -2.371 -3.882 0.000) 4.549 2.523 ( 5.212 5.998 0.000) 7.946 2.532 ( 1.732 -1.618 0.000) 2.370 2.586 ( 1.588 4.939 0.000) 5.188 2.616 ( -2.003 1.575 0.000) 2.548 2.656 ( -1.793 -0.305 0.000) 1.819 2.862 ( 2.713 -2.873 0.000) 3.951 2.949 ( 0.569 -1.436 0.000) 1.545 3.126 ( 4.862 0.204 0.000) 4.866 3.137 ( 0.409 -1.564 0.000) 1.616 3.156 ( 2.021 1.934 0.000) 2.797 3.214 ( -2.226 1.425 0.000) 2.643 3.322 ( 4.968 -0.018 0.000) 4.968 3.576 ( 0.033 0.885 0.000) 0.886 3.623 ( 4.093 -4.101 0.000) 5.794 3.725 ( 5.230 -3.302 0.000) 6.185 3.749 ( -6.138 -1.146 0.000) 6.244 3.846 ( -1.142 1.923 0.000) 2.236 3.906 ( 2.765 4.647 0.000) 5.407 3.931 ( 2.213 0.216 0.000) 2.224 3.951 ( -5.266 3.873 0.000) 6.537 4.040 ( -1.781 -0.305 0.000) 1.807 4.088 ( -0.624 -1.217 0.000) 1.368 4.172 ( 7.855 -7.886 0.000) 11.130 4.254 ( 2.531 -0.190 0.000) 2.539 4.303 ( 0.451 0.606 0.000) 0.755 4.367 ( -2.198 3.112 0.000) 3.810 4.610 ( -1.077 4.490 0.000) 4.617 4.644 ( -1.941 -4.190 0.000) 4.618 4.750 ( -1.512 0.617 0.000) 1.633 4.819 ( -4.279 2.191 0.000) 4.807 4.856 ( 2.276 -4.729 0.000) 5.248 4.929 ( -3.550 -2.187 0.000) 4.169 4.969 ( -0.387 -1.622 0.000) 1.668 4.993 ( 0.322 -0.583 0.000) 0.666 5.096 ( 0.056 6.022 0.000) 6.022 5.185 ( -6.731 0.763 0.000) 6.774 5.306 ( 3.656 -3.740 0.000) 5.230 5.323 ( 6.159 1.620 0.000) 6.368 5.389 ( -3.987 -0.124 0.000) 3.989 5.456 ( 4.761 -0.268 0.000) 4.768 5.493 ( 2.962 0.882 0.000) 3.090 5.571 ( 2.156 -1.919 0.000) 2.886 5.637 ( -5.791 4.829 0.000) 7.540 5.663 ( -0.423 0.130 0.000) 0.442 5.685 ( 0.955 1.324 0.000) 1.633 5.729 ( 1.911 -2.191 0.000) 2.908 5.814 ( -2.594 1.110 0.000) 2.822 5.876 ( 0.701 1.462 0.000) 1.621 5.890 ( 3.674 -3.128 0.000) 4.825 5.931 ( 0.190 -1.320 0.000) 1.334 6.382 ( -0.131 -1.531 0.000) 1.537 6.420 ( -2.313 2.596 0.000) 3.476 6.526 ( 1.300 -2.397 0.000) 2.727 6.772 ( -6.537 9.156 0.000) 11.250 6.917 ( -8.913 -7.898 0.000) 11.909 7.227 ( 12.758 1.005 0.000) 12.797 11.536 ( -0.836 -0.095 0.000) 0.841 11.568 ( 1.094 0.228 0.000) 1.118 11.608 ( 0.137 -0.144 0.000) 0.199 11.657 ( -0.041 0.005 0.000) 0.041 12.022 ( 1.930 -0.754 0.000) 2.072 12.027 ( -8.641 0.002 0.000) 8.641 12.105 ( -0.941 2.608 0.000) 2.772 12.154 ( 0.557 -1.254 0.000) 1.373 12.317 ( 7.688 0.003 0.000) 7.688 12.356 ( 3.068 -1.657 0.000) 3.487 12.706 ( -4.455 0.851 0.000) 4.535 12.799 ( 0.376 0.117 0.000) 0.394 15.721 ( 0.054 -0.015 0.000) 0.056 15.722 ( 0.055 0.123 0.000) 0.135 15.727 ( 0.051 -0.114 0.000) 0.125 15.879 ( 0.463 -0.035 0.000) 0.465 15.883 ( 0.867 0.106 0.000) 0.874 15.981 ( 0.897 0.937 0.000) 1.297 16.002 ( -0.361 0.177 0.000) 0.402 16.063 ( 0.519 -1.766 0.000) 1.841 16.164 ( 0.613 0.244 0.000) 0.660 16.202 ( -0.055 -0.013 0.000) 0.057 16.335 ( -3.613 0.064 0.000) 3.613 16.459 ( 3.216 -0.045 0.000) 3.216 16.486 ( -0.840 0.526 0.000) 0.991 16.612 ( 0.311 2.101 0.000) 2.123 16.707 ( 1.841 -3.875 0.000) 4.290 16.809 ( -2.149 -0.105 0.000) 2.151 16.874 ( 1.400 0.049 0.000) 1.401 16.920 ( -2.977 1.540 0.000) 3.351 26.871 ( 0.322 0.169 0.000) 0.363 26.877 ( 0.366 -0.149 0.000) 0.395 26.898 ( 0.246 -0.067 0.000) 0.255 26.976 ( -0.251 -0.023 0.000) 0.252 26.979 ( -0.295 -0.052 0.000) 0.299 26.980 ( -0.221 0.101 0.000) 0.243 29.060 ( 0.616 -0.806 0.000) 1.014 29.101 ( -0.880 0.054 0.000) 0.882 29.127 ( 0.938 0.176 0.000) 0.954 29.195 ( -1.107 1.217 0.000) 1.645 29.372 ( -1.246 -0.181 0.000) 1.259 29.412 ( 1.321 1.320 0.000) 1.868 29.445 ( 1.278 -1.608 0.000) 2.054 29.456 ( -4.643 -0.906 0.000) 4.731 29.618 ( 4.376 2.434 0.000) 5.008 29.663 ( -2.569 3.078 0.000) 4.009 29.711 ( -0.432 1.604 0.000) 1.661 29.730 ( -3.944 -3.658 0.000) 5.379 29.830 ( 5.385 1.049 0.000) 5.486 29.838 ( -3.572 -3.734 0.000) 5.167 29.987 ( 5.613 -0.060 0.000) 5.613 30.843 ( -14.813 -2.351 0.000) 14.998 31.097 ( 8.121 9.395 0.000) 12.418 31.284 ( 5.102 -6.949 0.000) 8.621 ======================= Grid point 15 (8/32) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.276 ( -0.000 -0.000 0.000) 0.000 1.335 ( -5.613 -11.225 0.000) 12.550 1.335 ( 5.613 11.225 0.000) 12.550 1.512 ( -5.046 -10.091 0.000) 11.283 1.512 ( 5.046 10.091 0.000) 11.283 1.674 ( 0.000 -0.000 0.000) 0.000 1.999 ( -0.000 -0.000 0.000) 0.000 2.090 ( -0.955 -1.909 0.000) 2.135 2.090 ( 0.955 1.909 0.000) 2.135 2.093 ( -1.287 -2.574 0.000) 2.878 2.093 ( 1.287 2.574 0.000) 2.878 2.103 ( -0.000 -0.000 0.000) 0.000 2.288 ( -0.000 -0.000 0.000) 0.000 2.457 ( -2.459 -4.918 0.000) 5.499 2.457 ( 2.459 4.918 0.000) 5.499 2.461 ( -0.000 -0.000 0.000) 0.000 2.510 ( -1.656 -3.312 0.000) 3.703 2.510 ( 1.656 3.312 0.000) 3.703 2.541 ( -0.000 0.000 0.000) 0.000 2.659 ( -0.573 -1.147 0.000) 1.282 2.659 ( 0.573 1.147 0.000) 1.282 2.887 ( -1.849 -3.699 0.000) 4.135 2.887 ( 1.849 3.699 0.000) 4.135 3.070 ( -0.000 -0.000 0.000) 0.000 3.125 ( -0.000 -0.000 0.000) 0.000 3.209 ( -2.489 -4.978 0.000) 5.566 3.209 ( 2.489 4.978 0.000) 5.566 3.242 ( -0.000 -0.000 0.000) 0.000 3.561 ( -0.000 -0.000 0.000) 0.000 3.621 ( -1.973 -3.946 0.000) 4.412 3.621 ( 1.973 3.946 0.000) 4.412 3.846 ( -2.064 -4.127 0.000) 4.614 3.846 ( 2.064 4.127 0.000) 4.614 3.926 ( -2.904 -5.809 0.000) 6.494 3.926 ( 2.904 5.809 0.000) 6.494 4.001 ( 0.000 -0.000 0.000) 0.000 4.046 ( -1.247 -2.494 0.000) 2.789 4.046 ( 1.247 2.494 0.000) 2.789 4.072 ( -0.000 -0.000 0.000) 0.000 4.226 ( 0.000 -0.000 0.000) 0.000 4.349 ( -2.040 -4.080 0.000) 4.561 4.349 ( 2.040 4.080 0.000) 4.561 4.645 ( -0.000 -0.000 0.000) 0.000 4.717 ( -2.909 -5.819 0.000) 6.505 4.717 ( 2.909 5.819 0.000) 6.505 4.772 ( -0.000 -0.000 0.000) 0.000 4.911 ( -1.790 -3.580 0.000) 4.002 4.911 ( 1.790 3.580 0.000) 4.002 4.958 ( -0.000 -0.000 0.000) 0.000 5.008 ( -0.000 -0.000 0.000) 0.000 5.182 ( -2.597 -5.193 0.000) 5.806 5.182 ( 2.597 5.193 0.000) 5.806 5.282 ( -0.000 -0.000 0.000) 0.000 5.319 ( -3.457 -6.913 0.000) 7.729 5.319 ( 3.457 6.913 0.000) 7.729 5.441 ( -0.000 -0.000 0.000) 0.000 5.514 ( -1.022 -2.044 0.000) 2.285 5.514 ( 1.022 2.044 0.000) 2.285 5.683 ( 0.000 -0.000 0.000) 0.000 5.686 ( -0.518 -1.035 0.000) 1.158 5.686 ( 0.518 1.035 0.000) 1.158 5.775 ( -3.144 -6.289 0.000) 7.031 5.775 ( 3.144 6.289 0.000) 7.031 5.861 ( -0.848 -1.695 0.000) 1.895 5.861 ( 0.848 1.695 0.000) 1.895 5.920 ( -0.000 -0.000 0.000) 0.000 6.377 ( -0.000 -0.000 0.000) 0.000 6.478 ( -0.967 -1.934 0.000) 2.163 6.478 ( 0.967 1.934 0.000) 2.163 6.955 ( -2.667 -5.334 0.000) 5.963 6.955 ( 2.667 5.334 0.000) 5.963 7.042 ( -0.000 0.000 0.000) 0.000 11.552 ( -0.401 -0.803 0.000) 0.897 11.552 ( 0.401 0.803 0.000) 0.897 11.606 ( -0.000 -0.000 0.000) 0.000 11.657 ( -0.000 -0.000 0.000) 0.000 12.001 ( -0.000 -0.000 0.000) 0.000 12.138 ( -0.223 -0.446 0.000) 0.498 12.138 ( 0.223 0.446 0.000) 0.498 12.176 ( -3.608 -7.215 0.000) 8.067 12.176 ( 3.608 7.215 0.000) 8.067 12.312 ( -0.000 -0.000 0.000) 0.000 12.773 ( -1.167 -2.334 0.000) 2.609 12.773 ( 1.167 2.334 0.000) 2.609 15.722 ( -0.043 -0.087 0.000) 0.097 15.722 ( 0.043 0.087 0.000) 0.097 15.726 ( -0.000 -0.000 0.000) 0.000 15.877 ( -0.104 -0.207 0.000) 0.232 15.877 ( 0.104 0.207 0.000) 0.232 15.964 ( -0.000 -0.000 0.000) 0.000 16.032 ( -0.862 -1.723 0.000) 1.927 16.032 ( 0.862 1.723 0.000) 1.927 16.160 ( -0.000 -0.000 0.000) 0.000 16.202 ( -0.000 -0.000 0.000) 0.000 16.399 ( -1.547 -3.094 0.000) 3.459 16.399 ( 1.547 3.094 0.000) 3.459 16.499 ( -0.000 -0.000 0.000) 0.000 16.643 ( -1.156 -2.311 0.000) 2.584 16.643 ( 1.156 2.311 0.000) 2.584 16.846 ( -0.801 -1.603 0.000) 1.792 16.846 ( 0.801 1.603 0.000) 1.792 16.953 ( -0.000 -0.000 0.000) 0.000 26.871 ( -0.088 -0.177 0.000) 0.198 26.871 ( 0.088 0.177 0.000) 0.198 26.895 ( -0.000 -0.000 0.000) 0.000 26.977 ( -0.000 -0.000 0.000) 0.000 26.982 ( -0.033 -0.067 0.000) 0.075 26.982 ( 0.033 0.067 0.000) 0.075 29.051 ( -0.000 -0.000 0.000) 0.000 29.114 ( -0.243 -0.487 0.000) 0.544 29.114 ( 0.243 0.487 0.000) 0.544 29.211 ( -0.000 -0.000 0.000) 0.000 29.386 ( 0.000 -0.000 0.000) 0.000 29.414 ( -0.460 -0.921 0.000) 1.029 29.414 ( 0.460 0.921 0.000) 1.029 29.538 ( -2.281 -4.563 0.000) 5.101 29.538 ( 2.281 4.563 0.000) 5.101 29.740 ( -0.000 -0.000 0.000) 0.000 29.742 ( -1.212 -2.424 0.000) 2.710 29.742 ( 1.212 2.424 0.000) 2.710 29.751 ( -0.000 -0.000 0.000) 0.000 29.888 ( -2.160 -4.319 0.000) 4.829 29.888 ( 2.160 4.319 0.000) 4.829 31.053 ( -3.308 -6.615 0.000) 7.396 31.053 ( 3.308 6.615 0.000) 7.396 31.132 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 43 (9/32) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.492 ( 0.000 0.000 25.919) 25.919 0.492 ( 0.000 0.000 25.919) 25.919 0.964 ( 0.000 -0.000 50.429) 50.429 1.794 ( 0.000 0.000 0.285) 0.285 1.794 ( -0.000 0.000 0.285) 0.285 1.894 ( 0.000 0.000 -0.597) 0.597 1.894 ( 0.000 0.000 -0.597) 0.597 2.013 ( -0.000 -0.000 7.192) 7.192 2.013 ( 0.000 0.000 7.192) 7.192 2.174 ( 0.000 0.000 4.656) 4.656 2.218 ( 0.000 -0.000 -4.781) 4.781 2.218 ( 0.000 -0.000 -4.781) 4.781 2.349 ( -0.000 0.000 10.172) 10.172 2.349 ( 0.000 -0.000 10.172) 10.172 2.433 ( 0.000 -0.000 -1.550) 1.550 2.441 ( 0.000 0.000 0.041) 0.041 2.441 ( 0.000 0.000 0.041) 0.041 2.461 ( 0.000 -0.000 4.870) 4.870 2.609 ( 0.000 0.000 6.380) 6.380 2.609 ( -0.000 0.000 6.380) 6.380 2.619 ( 0.000 -0.000 2.919) 2.919 2.908 ( 0.000 0.000 -0.311) 0.311 3.084 ( 0.000 0.000 0.642) 0.642 3.199 ( -0.000 0.000 -3.612) 3.612 3.199 ( 0.000 -0.000 -3.612) 3.612 3.223 ( 0.000 0.000 5.388) 5.388 3.259 ( 0.000 0.000 5.847) 5.847 3.481 ( 0.000 0.000 2.069) 2.069 3.656 ( 0.000 0.000 -8.648) 8.648 3.656 ( 0.000 0.000 -8.648) 8.648 3.684 ( 0.000 0.000 -0.526) 0.526 3.684 ( 0.000 0.000 -0.526) 0.526 3.875 ( 0.000 0.000 -3.841) 3.841 3.875 ( 0.000 0.000 -3.841) 3.841 3.907 ( 0.000 0.000 -3.246) 3.246 4.110 ( 0.000 0.000 2.897) 2.897 4.110 ( -0.000 0.000 2.897) 2.897 4.116 ( 0.000 0.000 3.155) 3.155 4.116 ( 0.000 0.000 3.155) 3.155 4.359 ( 0.000 0.000 -4.902) 4.902 4.420 ( -0.000 -0.000 -1.920) 1.920 4.495 ( 0.000 0.000 8.130) 8.130 4.518 ( 0.000 0.000 -0.195) 0.195 4.518 ( 0.000 -0.000 -0.195) 0.195 4.591 ( -0.000 -0.000 -5.669) 5.669 4.647 ( -0.000 0.000 0.185) 0.185 4.647 ( -0.000 -0.000 0.185) 0.185 4.692 ( -0.000 -0.000 1.493) 1.493 4.692 ( 0.000 0.000 1.493) 1.493 4.986 ( 0.000 0.000 0.522) 0.522 4.986 ( 0.000 -0.000 0.522) 0.522 5.118 ( -0.000 0.000 -9.144) 9.144 5.142 ( 0.000 0.000 -6.816) 6.816 5.275 ( 0.000 0.000 -2.011) 2.011 5.275 ( 0.000 0.000 -2.011) 2.011 5.411 ( -0.000 0.000 -8.840) 8.840 5.572 ( -0.000 -0.000 -2.331) 2.331 5.572 ( 0.000 0.000 -2.331) 2.331 5.728 ( 0.000 0.000 5.037) 5.037 5.786 ( 0.000 0.000 3.059) 3.059 5.786 ( 0.000 -0.000 3.059) 3.059 5.794 ( -0.000 0.000 2.886) 2.886 5.916 ( -0.000 0.000 1.922) 1.922 5.916 ( -0.000 -0.000 1.922) 1.922 5.980 ( 0.000 -0.000 10.881) 10.881 6.317 ( 0.000 0.000 -1.071) 1.071 6.351 ( 0.000 0.000 -0.402) 0.402 6.513 ( 0.000 -0.000 2.700) 2.700 6.513 ( -0.000 0.000 2.700) 2.700 6.718 ( 0.000 0.000 0.654) 0.654 6.718 ( 0.000 -0.000 0.654) 0.654 7.487 ( 0.000 0.000 -7.780) 7.780 11.617 ( 0.000 0.000 0.625) 0.625 11.617 ( 0.000 -0.000 0.625) 0.625 11.624 ( 0.000 0.000 7.022) 7.022 11.657 ( -0.000 0.000 0.248) 0.248 11.657 ( 0.000 0.000 0.248) 0.248 12.179 ( -0.000 0.000 0.927) 0.927 12.179 ( -0.000 -0.000 0.927) 0.927 12.194 ( 0.000 0.000 3.122) 3.122 12.435 ( -0.000 0.000 -1.952) 1.952 12.435 ( 0.000 0.000 -1.952) 1.952 12.567 ( 0.000 0.000 -4.247) 4.247 12.727 ( -0.000 0.000 -2.869) 2.869 15.726 ( -0.000 0.000 0.209) 0.209 15.726 ( 0.000 -0.000 0.209) 0.209 15.892 ( 0.000 0.000 -0.036) 0.036 15.892 ( 0.000 -0.000 -0.036) 0.036 16.002 ( -0.000 -0.000 0.737) 0.737 16.002 ( 0.000 -0.000 0.737) 0.737 16.025 ( 0.000 -0.000 0.295) 0.295 16.146 ( -0.000 -0.000 -3.585) 3.585 16.176 ( -0.000 0.000 -2.145) 2.145 16.176 ( 0.000 0.000 -2.145) 2.145 16.314 ( -0.000 0.000 4.640) 4.640 16.535 ( 0.000 0.000 0.863) 0.863 16.535 ( 0.000 -0.000 0.863) 0.863 16.562 ( 0.000 0.000 -0.660) 0.660 16.654 ( 0.000 -0.000 0.417) 0.417 16.707 ( 0.000 0.000 -0.293) 0.293 16.738 ( -0.000 0.000 -1.261) 1.261 16.738 ( 0.000 -0.000 -1.261) 1.261 26.903 ( -0.000 0.000 -0.026) 0.026 26.912 ( 0.000 -0.000 0.025) 0.025 26.912 ( 0.000 0.000 0.025) 0.025 26.917 ( 0.000 0.000 -0.125) 0.125 26.958 ( 0.000 0.000 -0.387) 0.387 26.958 ( 0.000 -0.000 -0.387) 0.387 29.071 ( 0.000 0.000 -0.940) 0.940 29.071 ( 0.000 -0.000 -0.940) 0.940 29.112 ( 0.000 0.000 -0.417) 0.417 29.112 ( 0.000 0.000 -0.417) 0.417 29.220 ( -0.000 0.000 2.094) 2.094 29.270 ( 0.000 -0.000 -3.278) 3.278 29.493 ( 0.000 0.000 -2.051) 2.051 29.493 ( 0.000 0.000 -2.051) 2.051 29.498 ( -0.000 -0.000 -3.573) 3.573 29.498 ( 0.000 0.000 -3.573) 3.573 29.804 ( 0.000 0.000 10.300) 10.300 29.804 ( 0.000 0.000 10.300) 10.300 29.932 ( 0.000 0.000 -0.155) 0.155 30.075 ( 0.000 0.000 7.441) 7.441 30.356 ( 0.000 -0.000 1.262) 1.262 30.356 ( 0.000 0.000 1.262) 1.262 31.156 ( 0.000 0.000 -2.415) 2.415 31.266 ( 0.000 -0.000 -8.249) 8.249 ======================= Grid point 44 (10/32) ======================= q-point: ( 0.17 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.541 ( 9.501 5.837 17.745) 20.957 0.655 ( 12.901 7.274 17.855) 23.198 1.284 ( 22.357 12.874 38.436) 46.291 1.682 ( -7.740 -4.971 0.399) 9.208 1.726 ( -3.953 -1.822 -0.648) 4.400 1.940 ( 1.732 0.780 0.288) 1.922 1.968 ( 1.817 1.567 1.885) 3.051 2.021 ( 1.167 0.717 5.850) 6.008 2.028 ( -2.226 -0.885 2.157) 3.223 2.102 ( 0.435 -0.358 1.202) 1.327 2.210 ( -2.266 0.289 -2.277) 3.225 2.253 ( -3.223 -1.064 1.917) 3.898 2.258 ( -0.216 -5.077 3.208) 6.009 2.317 ( -0.977 -0.128 5.434) 5.523 2.367 ( -4.541 0.599 6.240) 7.741 2.440 ( 0.503 0.521 0.130) 0.736 2.494 ( 4.173 -0.007 1.073) 4.309 2.553 ( 3.771 3.464 1.481) 5.330 2.614 ( -1.070 2.144 4.572) 5.162 2.620 ( 2.359 -1.781 5.325) 6.090 2.651 ( 2.802 1.647 5.828) 6.674 2.898 ( -0.460 -0.345 0.406) 0.704 3.073 ( -0.597 -0.356 -1.541) 1.691 3.131 ( -2.542 -1.219 1.700) 3.293 3.190 ( -2.618 -1.323 -4.108) 5.047 3.231 ( 0.777 0.145 4.939) 5.002 3.273 ( 0.393 0.291 3.348) 3.384 3.496 ( -0.172 -0.197 0.170) 0.312 3.598 ( -4.579 -2.506 -6.074) 8.009 3.681 ( 1.219 0.437 -3.685) 3.906 3.713 ( -1.083 0.461 0.283) 1.210 3.729 ( 2.750 0.791 -0.555) 2.915 3.831 ( -2.419 -3.718 -3.539) 5.675 3.867 ( -0.889 2.580 -4.183) 4.994 3.908 ( 1.534 0.138 -0.968) 1.819 4.016 ( -4.786 -2.712 2.993) 6.262 4.082 ( 1.699 -0.427 2.211) 2.821 4.122 ( -2.873 1.356 3.364) 4.627 4.180 ( 3.843 -0.133 1.458) 4.112 4.325 ( -2.492 -2.250 -3.495) 4.846 4.336 ( -4.813 -2.581 -1.997) 5.815 4.483 ( -3.443 1.265 -0.643) 3.724 4.570 ( 2.668 -1.453 -1.335) 3.318 4.624 ( 0.052 1.617 -1.927) 2.516 4.643 ( 2.569 1.165 -3.395) 4.414 4.670 ( 1.694 0.536 -1.566) 2.368 4.713 ( 3.063 1.313 1.914) 3.843 4.748 ( 4.125 3.244 0.953) 5.334 4.838 ( 16.548 9.277 -8.732) 20.884 4.987 ( 0.059 0.020 0.258) 0.266 5.008 ( 2.145 1.097 -1.692) 2.944 5.103 ( -0.392 -2.440 -4.723) 5.331 5.113 ( -2.012 1.509 -5.900) 6.414 5.297 ( 2.456 -0.632 -3.789) 4.559 5.347 ( 2.811 3.767 -5.702) 7.390 5.428 ( 2.354 0.955 -8.288) 8.668 5.537 ( -3.161 -1.900 -2.109) 4.248 5.567 ( -0.471 -0.224 -2.350) 2.407 5.718 ( -1.126 -0.946 3.338) 3.648 5.759 ( -2.184 -1.151 3.999) 4.700 5.788 ( -0.862 1.814 4.682) 5.094 5.796 ( 1.332 -1.454 3.283) 3.830 5.905 ( -1.405 -2.847 4.387) 5.416 5.912 ( -3.386 0.897 4.970) 6.081 5.940 ( 0.026 -0.724 5.042) 5.093 6.303 ( -6.374 -3.686 5.308) 9.077 6.340 ( -0.260 -0.233 -0.147) 0.379 6.439 ( -7.990 -4.069 8.370) 12.266 6.522 ( 0.039 -0.611 3.335) 3.391 6.572 ( 4.455 2.417 2.051) 5.468 6.738 ( 2.089 1.615 0.439) 2.677 7.470 ( -3.822 -2.285 -8.277) 9.399 11.587 ( -1.154 -0.669 5.164) 5.334 11.615 ( -0.170 -0.171 0.591) 0.638 11.628 ( 0.087 0.194 1.497) 1.512 11.657 ( 0.059 -0.046 0.195) 0.209 11.753 ( 6.410 3.715 1.521) 7.563 12.140 ( -3.576 -1.081 1.547) 4.043 12.151 ( -2.074 -2.401 1.506) 3.512 12.173 ( -0.484 -0.038 0.867) 0.994 12.421 ( -1.362 -0.834 -2.143) 2.673 12.489 ( 0.504 0.300 -2.979) 3.036 12.528 ( 0.386 0.222 -1.664) 1.722 12.747 ( 1.520 0.900 -2.642) 3.178 15.724 ( -0.204 -0.093 0.110) 0.250 15.727 ( 0.142 0.056 0.323) 0.357 15.786 ( -5.005 -2.853 3.049) 6.519 15.888 ( -0.288 -0.237 0.021) 0.374 15.961 ( -2.610 -1.531 0.388) 3.051 16.000 ( -0.182 -0.166 0.886) 0.919 16.036 ( 0.038 0.024 0.823) 0.824 16.098 ( -1.112 -0.519 1.889) 2.253 16.176 ( -0.094 -0.051 -2.147) 2.150 16.198 ( 0.720 0.407 -1.785) 1.967 16.230 ( -0.885 -0.537 2.962) 3.138 16.505 ( -1.456 -0.897 1.158) 2.065 16.542 ( -1.810 -1.029 -0.835) 2.243 16.631 ( 0.582 0.472 -2.560) 2.667 16.711 ( 0.360 1.502 -0.353) 1.585 16.747 ( 3.065 0.787 -1.732) 3.608 16.754 ( 2.322 0.080 -1.471) 2.750 16.803 ( 4.976 3.749 -3.940) 7.371 26.893 ( -0.833 -0.508 -0.263) 1.011 26.895 ( -0.616 -0.323 -0.090) 0.701 26.909 ( -0.196 -0.124 0.129) 0.265 26.948 ( 1.304 0.757 -0.310) 1.540 26.962 ( 0.355 0.189 -0.352) 0.535 26.964 ( 0.481 0.295 -0.334) 0.656 29.063 ( -0.050 -1.019 -0.714) 1.245 29.073 ( -0.299 1.249 -1.305) 1.831 29.122 ( 0.884 -0.048 -0.851) 1.228 29.179 ( 0.314 0.213 -0.439) 0.580 29.277 ( 4.759 3.160 -2.990) 6.448 29.289 ( 2.039 0.854 -3.617) 4.240 29.461 ( -1.277 -0.753 -1.130) 1.864 29.472 ( -0.516 -0.273 -1.572) 1.677 29.541 ( 2.417 1.445 -3.014) 4.125 29.553 ( 3.436 1.929 -3.498) 5.269 29.792 ( -1.144 -0.622 9.443) 9.532 29.822 ( 1.441 0.868 9.459) 9.607 29.861 ( -4.822 -2.854 1.293) 5.750 30.053 ( -1.824 -1.074 7.855) 8.135 30.218 ( -7.005 -3.997 6.936) 10.637 30.450 ( 7.749 4.429 1.544) 9.058 31.218 ( -1.354 -0.507 -8.923) 9.039 31.251 ( 0.556 0.061 -9.119) 9.136 ======================= Grid point 45 (11/32) ======================= q-point: ( 0.33 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.841 ( 13.590 9.850 8.668) 18.890 0.983 ( 17.634 8.930 6.505) 20.809 1.459 ( -10.390 -5.436 5.225) 12.837 1.661 ( -2.298 -3.240 -2.356) 4.619 1.709 ( 2.774 1.060 12.944) 13.280 1.889 ( 3.168 4.194 12.195) 13.279 1.957 ( 0.578 0.131 3.611) 3.659 2.040 ( 3.676 1.862 2.107) 4.628 2.075 ( 1.350 5.395 -0.225) 5.566 2.138 ( -0.357 -1.763 0.438) 1.851 2.163 ( -0.378 0.173 -0.105) 0.429 2.202 ( 0.933 -4.104 -0.712) 4.268 2.254 ( 3.636 -4.335 2.892) 6.354 2.314 ( -3.649 3.077 5.911) 7.598 2.318 ( -1.429 2.570 1.624) 3.359 2.465 ( 1.001 0.900 1.038) 1.700 2.504 ( -0.570 -3.970 2.580) 4.769 2.593 ( -0.018 1.531 3.019) 3.385 2.631 ( 0.412 3.404 5.550) 6.524 2.690 ( 4.703 0.039 6.819) 8.284 2.704 ( 1.820 0.548 5.699) 6.008 2.901 ( 0.526 -0.622 0.045) 0.816 3.035 ( -3.442 -1.429 3.993) 5.462 3.105 ( -0.493 -0.214 0.127) 0.552 3.130 ( -2.339 0.745 -3.842) 4.559 3.238 ( -0.880 -0.452 2.294) 2.498 3.258 ( -1.727 -0.841 4.000) 4.438 3.376 ( -6.786 -4.822 -1.311) 8.428 3.536 ( -2.402 -2.529 -4.721) 5.870 3.668 ( -0.610 3.428 0.489) 3.516 3.721 ( -0.348 -1.774 0.147) 1.813 3.770 ( 1.888 -2.809 -2.813) 4.401 3.777 ( 1.413 -2.124 0.080) 2.552 3.861 ( -5.029 3.703 0.144) 6.247 3.917 ( -0.371 -0.984 -2.159) 2.401 4.000 ( 4.416 2.030 3.188) 5.812 4.092 ( -1.072 1.645 1.040) 2.222 4.116 ( 0.602 1.359 3.676) 3.965 4.204 ( 0.703 -4.213 -2.404) 4.902 4.254 ( -1.646 -2.763 -1.668) 3.623 4.277 ( -0.182 -3.286 -0.854) 3.400 4.404 ( -7.678 3.685 -1.278) 8.612 4.567 ( 0.209 -2.010 -1.455) 2.490 4.642 ( 0.549 2.396 -1.317) 2.789 4.695 ( 1.890 0.267 -2.924) 3.492 4.744 ( 3.649 2.283 -3.997) 5.874 4.800 ( 5.686 1.811 0.289) 5.975 4.857 ( 5.030 3.388 -1.012) 6.148 4.977 ( 0.269 -0.919 -3.586) 3.712 4.982 ( -0.066 -0.633 0.027) 0.637 5.065 ( -4.016 0.759 -2.541) 4.812 5.118 ( 5.254 2.432 -0.887) 5.857 5.166 ( 5.771 3.460 -5.373) 8.611 5.319 ( 2.649 -4.048 -6.673) 8.242 5.393 ( -2.314 3.352 -3.844) 5.600 5.428 ( -2.612 -0.160 -3.807) 4.620 5.496 ( 0.047 -0.930 -4.825) 4.914 5.569 ( 1.426 0.220 -1.552) 2.119 5.659 ( -3.430 -3.814 4.314) 6.703 5.718 ( -3.327 0.694 2.524) 4.233 5.745 ( -2.347 -1.576 6.769) 7.335 5.815 ( 1.650 -0.542 4.727) 5.036 5.835 ( -2.366 0.083 5.585) 6.066 5.882 ( -1.255 -0.778 3.047) 3.386 5.962 ( 1.650 0.254 2.850) 3.303 6.099 ( -7.122 -3.826 9.913) 12.792 6.355 ( 2.144 -0.070 0.076) 2.147 6.424 ( -1.171 2.294 -0.357) 2.600 6.538 ( 2.466 -1.094 1.247) 2.972 6.647 ( 2.017 0.696 0.848) 2.295 6.846 ( 7.042 5.982 -0.487) 9.253 7.324 ( -8.571 -5.620 -5.493) 11.628 11.579 ( 0.230 0.129 4.955) 4.962 11.609 ( -0.325 -0.436 1.252) 1.365 11.620 ( -0.732 -0.043 1.968) 2.100 11.657 ( 0.058 -0.091 0.220) 0.245 11.909 ( 7.371 4.261 0.054) 8.514 12.083 ( -2.449 0.177 1.446) 2.850 12.095 ( -1.510 -2.409 1.201) 3.086 12.168 ( -0.163 -0.026 0.508) 0.534 12.374 ( -3.597 -2.180 -2.945) 5.134 12.401 ( -3.927 -2.339 -1.651) 4.859 12.623 ( 4.483 2.558 -1.082) 5.273 12.774 ( 0.639 0.476 -2.277) 2.412 15.718 ( -0.337 -0.068 -0.169) 0.383 15.725 ( -0.766 -0.643 0.548) 1.140 15.734 ( -0.057 0.083 0.748) 0.754 15.881 ( -0.171 -0.387 0.081) 0.431 15.907 ( -2.067 -1.278 0.091) 2.432 15.992 ( -0.428 -0.407 1.577) 1.684 16.028 ( -0.536 -0.183 1.361) 1.474 16.096 ( 0.144 0.647 1.346) 1.501 16.163 ( -1.177 -0.873 -1.111) 1.839 16.182 ( -0.345 -0.284 -1.778) 1.833 16.276 ( 3.200 1.834 -0.898) 3.795 16.486 ( -1.677 -1.165 -0.228) 2.054 16.494 ( -1.078 -0.515 0.667) 1.369 16.613 ( -1.560 -0.512 -0.413) 1.693 16.742 ( 0.718 2.568 -0.298) 2.683 16.786 ( 2.719 -2.188 -2.028) 4.036 16.802 ( 1.861 1.437 -1.516) 2.798 16.871 ( 0.959 1.568 -2.879) 3.416 26.876 ( -0.615 -0.369 -0.083) 0.722 26.883 ( -0.452 -0.243 -0.123) 0.528 26.904 ( -0.197 -0.130 0.312) 0.391 26.968 ( 0.588 0.363 -0.196) 0.718 26.971 ( 0.425 0.155 -0.291) 0.538 26.974 ( 0.289 0.245 -0.267) 0.464 29.057 ( 0.301 -0.719 -1.148) 1.387 29.080 ( -0.563 1.420 -1.785) 2.349 29.133 ( 0.792 -0.599 -0.226) 1.018 29.166 ( -0.874 -0.477 0.299) 1.040 29.337 ( 1.558 2.087 -3.827) 4.629 29.348 ( 2.269 0.216 -3.998) 4.602 29.451 ( 0.933 0.542 2.441) 2.668 29.466 ( -0.151 -0.136 -0.401) 0.450 29.593 ( 1.869 0.975 -0.666) 2.211 29.630 ( 2.712 2.010 -4.049) 5.272 29.745 ( -4.662 -2.352 2.808) 5.928 29.759 ( -1.679 -1.513 6.014) 6.425 29.866 ( 1.551 1.103 8.195) 8.413 30.011 ( -1.157 -1.173 9.070) 9.219 30.107 ( -3.950 -1.941 5.052) 6.700 30.657 ( 10.951 6.128 -0.349) 12.554 31.105 ( -8.016 -4.152 -6.321) 11.020 31.258 ( -0.059 -0.366 -9.814) 9.821 ======================= Grid point 46 (12/32) ======================= q-point: (-0.50 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.055 ( 0.000 0.000 7.006) 7.006 1.248 ( 0.000 0.000 4.706) 4.706 1.381 ( 0.000 0.000 -3.165) 3.165 1.425 ( -0.000 -0.000 9.345) 9.345 1.672 ( 0.000 0.000 0.482) 0.482 1.953 ( 0.000 0.000 3.702) 3.702 2.049 ( -0.000 -0.000 -0.460) 0.460 2.092 ( -0.000 0.000 -0.227) 0.227 2.094 ( 0.000 -0.000 1.639) 1.639 2.149 ( 0.000 0.000 -1.392) 1.392 2.189 ( 0.000 0.000 7.699) 7.699 2.220 ( -0.000 0.000 -0.720) 0.720 2.228 ( 0.000 0.000 2.555) 2.555 2.316 ( 0.000 -0.000 1.567) 1.567 2.362 ( -0.000 -0.000 1.821) 1.821 2.372 ( 0.000 0.000 5.980) 5.980 2.571 ( -0.000 -0.000 5.496) 5.496 2.572 ( 0.000 0.000 6.677) 6.677 2.658 ( 0.000 0.000 8.516) 8.516 2.692 ( 0.000 0.000 9.890) 9.890 2.735 ( 0.000 0.000 7.793) 7.793 2.881 ( 0.000 0.000 -4.560) 4.560 3.007 ( 0.000 0.000 6.762) 6.762 3.085 ( 0.000 0.000 -4.374) 4.374 3.128 ( 0.000 0.000 -0.966) 0.966 3.183 ( 0.000 0.000 2.583) 2.583 3.251 ( 0.000 0.000 4.101) 4.101 3.315 ( 0.000 0.000 -0.249) 0.249 3.491 ( 0.000 0.000 -7.114) 7.114 3.695 ( 0.000 0.000 0.952) 0.952 3.704 ( 0.000 -0.000 -2.553) 2.553 3.743 ( 0.000 0.000 -2.738) 2.738 3.801 ( 0.000 -0.000 2.898) 2.898 3.827 ( -0.000 0.000 1.448) 1.448 3.908 ( 0.000 0.000 -2.030) 2.030 4.094 ( 0.000 0.000 8.837) 8.837 4.095 ( -0.000 -0.000 4.018) 4.018 4.120 ( 0.000 0.000 1.598) 1.598 4.156 ( -0.000 -0.000 -8.215) 8.215 4.233 ( -0.000 -0.000 -1.791) 1.791 4.253 ( 0.000 0.000 -2.803) 2.803 4.354 ( -0.000 0.000 -0.731) 0.731 4.558 ( 0.000 0.000 -1.499) 1.499 4.662 ( 0.000 0.000 -1.362) 1.362 4.717 ( 0.000 0.000 -3.218) 3.218 4.782 ( 0.000 0.000 -3.462) 3.462 4.878 ( 0.000 0.000 -3.315) 3.315 4.940 ( 0.000 0.000 -1.595) 1.595 4.957 ( 0.000 -0.000 -4.187) 4.187 4.992 ( 0.000 0.000 -0.182) 0.182 5.009 ( 0.000 0.000 1.124) 1.124 5.192 ( 0.000 -0.000 1.640) 1.640 5.224 ( 0.000 0.000 -7.140) 7.140 5.295 ( 0.000 0.000 -0.480) 0.480 5.377 ( 0.000 -0.000 -4.343) 4.343 5.457 ( 0.000 0.000 -6.270) 6.270 5.464 ( -0.000 -0.000 -2.479) 2.479 5.540 ( 0.000 0.000 3.984) 3.984 5.639 ( 0.000 0.000 2.181) 2.181 5.671 ( 0.000 0.000 1.050) 1.050 5.745 ( 0.000 0.000 5.760) 5.760 5.796 ( -0.000 0.000 3.569) 3.569 5.828 ( 0.000 0.000 4.399) 4.399 5.871 ( 0.000 0.000 3.620) 3.620 5.986 ( 0.000 0.000 3.663) 3.663 6.020 ( 0.000 0.000 5.759) 5.759 6.390 ( 0.000 0.000 0.048) 0.048 6.407 ( -0.000 0.000 0.131) 0.131 6.559 ( 0.000 0.000 0.050) 0.050 6.662 ( 0.000 0.000 0.408) 0.408 7.000 ( 0.000 0.000 -2.081) 2.081 7.162 ( -0.000 -0.000 -3.351) 3.351 11.587 ( 0.000 0.000 4.621) 4.621 11.598 ( 0.000 0.000 3.051) 3.051 11.614 ( 0.000 0.000 0.616) 0.616 11.657 ( 0.000 0.000 0.179) 0.179 12.013 ( 0.000 0.000 -1.252) 1.252 12.068 ( 0.000 -0.000 1.787) 1.787 12.069 ( 0.000 0.000 1.001) 1.001 12.165 ( 0.000 0.000 0.161) 0.161 12.299 ( 0.000 0.000 -1.898) 1.898 12.367 ( 0.000 0.000 -1.323) 1.323 12.678 ( 0.000 0.000 -1.270) 1.270 12.778 ( 0.000 0.000 -2.090) 2.090 15.714 ( 0.000 0.000 -0.384) 0.384 15.717 ( 0.000 0.000 -0.058) 0.058 15.736 ( 0.000 0.000 1.021) 1.021 15.878 ( 0.000 0.000 -0.193) 0.193 15.881 ( 0.000 0.000 0.145) 0.145 15.985 ( 0.000 0.000 2.077) 2.077 16.022 ( 0.000 0.000 1.433) 1.433 16.103 ( 0.000 0.000 1.066) 1.066 16.145 ( 0.000 0.000 -1.155) 1.155 16.179 ( 0.000 0.000 -2.392) 2.392 16.324 ( 0.000 0.000 -1.016) 1.016 16.446 ( 0.000 0.000 -1.418) 1.418 16.494 ( 0.000 0.000 1.717) 1.717 16.595 ( 0.000 0.000 0.242) 0.242 16.765 ( -0.000 0.000 -0.372) 0.372 16.795 ( 0.000 -0.000 -1.889) 1.889 16.826 ( 0.000 -0.000 -1.723) 1.723 16.884 ( 0.000 0.000 -2.478) 2.478 26.869 ( 0.000 0.000 -0.015) 0.015 26.878 ( 0.000 0.000 -0.124) 0.124 26.902 ( 0.000 0.000 0.400) 0.400 26.974 ( 0.000 -0.000 -0.205) 0.205 26.976 ( 0.000 -0.000 -0.302) 0.302 26.977 ( -0.000 0.000 -0.173) 0.173 29.057 ( 0.000 0.000 -1.709) 1.709 29.081 ( 0.000 0.000 -1.836) 1.836 29.136 ( 0.000 0.000 1.376) 1.376 29.154 ( 0.000 0.000 -1.002) 1.002 29.360 ( 0.000 -0.000 -3.829) 3.829 29.364 ( 0.000 0.000 -4.054) 4.054 29.463 ( 0.000 0.000 -0.187) 0.187 29.492 ( 0.000 0.000 5.100) 5.100 29.590 ( 0.000 0.000 0.404) 0.404 29.647 ( 0.000 0.000 -2.305) 2.305 29.721 ( 0.000 0.000 0.437) 0.437 29.728 ( -0.000 0.000 3.096) 3.096 29.878 ( 0.000 0.000 8.549) 8.549 30.015 ( 0.000 0.000 9.098) 9.098 30.049 ( -0.000 -0.000 5.577) 5.577 30.883 ( -0.000 0.000 -1.606) 1.606 30.913 ( 0.000 0.000 -5.345) 5.345 31.254 ( 0.000 0.000 -9.630) 9.630 ======================= Grid point 51 (13/32) ======================= q-point: ( 0.17 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.754 ( 10.428 15.490 8.156) 20.376 0.899 ( 8.850 16.719 9.966) 21.381 1.554 ( 2.383 -1.749 12.835) 13.172 1.597 ( -6.180 -4.111 0.407) 7.433 1.673 ( 5.633 12.298 13.756) 19.293 1.919 ( -1.150 -8.681 3.949) 9.606 1.988 ( 0.688 1.598 4.598) 4.917 1.994 ( -1.299 -0.000 2.291) 2.634 2.059 ( 2.865 -0.584 0.173) 2.929 2.099 ( -2.362 -0.908 1.495) 2.939 2.173 ( 0.978 3.097 0.541) 3.293 2.214 ( -3.777 -1.177 1.844) 4.365 2.241 ( -0.442 1.808 0.307) 1.887 2.292 ( -0.022 -2.509 -0.047) 2.510 2.372 ( 2.937 1.051 7.088) 7.744 2.469 ( 2.181 -0.873 4.038) 4.672 2.537 ( -3.627 5.428 0.392) 6.540 2.581 ( 0.202 -1.293 2.561) 2.876 2.604 ( 5.123 0.124 0.447) 5.144 2.677 ( -0.610 3.236 5.835) 6.700 2.693 ( 1.797 3.630 7.639) 8.647 2.899 ( 0.053 1.235 2.502) 2.791 3.038 ( -1.827 -4.180 -0.232) 4.568 3.108 ( 0.069 -0.115 2.359) 2.363 3.151 ( -0.402 -3.209 -4.625) 5.644 3.236 ( -0.991 -0.051 3.640) 3.773 3.261 ( -0.521 -2.105 2.489) 3.301 3.431 ( -4.276 -6.762 -1.115) 8.078 3.569 ( -1.533 0.397 -4.049) 4.347 3.645 ( -0.105 -6.265 1.389) 6.418 3.711 ( 0.201 1.133 0.649) 1.321 3.749 ( -1.477 0.702 -0.384) 1.680 3.784 ( -3.435 0.055 -3.454) 4.872 3.875 ( 4.884 -0.314 -3.882) 6.247 3.951 ( 1.788 3.521 1.170) 4.119 4.008 ( -5.582 -0.065 0.743) 5.632 4.045 ( 4.710 -2.949 0.828) 5.618 4.119 ( 0.538 -0.669 3.123) 3.239 4.208 ( -4.322 2.127 2.159) 5.279 4.247 ( -2.650 -3.352 -3.153) 5.310 4.293 ( -1.687 -1.643 -1.259) 2.671 4.468 ( 6.002 -6.235 -0.632) 8.678 4.548 ( -6.280 1.095 -1.911) 6.655 4.625 ( 3.069 -0.364 -1.656) 3.506 4.690 ( 0.846 3.707 -2.361) 4.476 4.713 ( 1.701 3.055 -4.683) 5.844 4.772 ( 1.818 4.548 1.216) 5.047 4.822 ( 3.117 4.638 -0.122) 5.590 4.974 ( -0.924 -0.230 -4.269) 4.374 4.981 ( -0.307 -0.122 0.700) 0.774 5.089 ( 2.324 0.920 -1.752) 3.053 5.096 ( 4.137 7.101 -5.675) 9.987 5.149 ( 3.388 5.234 -4.427) 7.647 5.283 ( -3.895 0.073 -4.119) 5.669 5.408 ( 4.322 -0.499 -7.570) 8.731 5.438 ( -2.194 -2.046 -3.488) 4.600 5.503 ( -0.038 1.051 -4.988) 5.097 5.565 ( 0.047 0.727 -1.903) 2.038 5.672 ( -3.718 -4.169 3.343) 6.510 5.741 ( 0.142 -2.965 6.484) 7.131 5.753 ( -0.120 -0.858 3.236) 3.350 5.811 ( -3.711 -2.727 5.996) 7.561 5.837 ( 1.514 0.261 4.873) 5.109 5.909 ( -0.037 -1.538 3.464) 3.790 5.945 ( -0.330 1.437 2.836) 3.197 6.140 ( -5.491 -9.812 11.820) 16.314 6.346 ( -0.064 1.430 -0.163) 1.441 6.430 ( 2.989 0.351 0.304) 3.025 6.507 ( -1.919 0.798 1.435) 2.525 6.681 ( 2.789 7.557 1.106) 8.131 6.781 ( 4.042 2.757 -0.091) 4.894 7.371 ( -5.089 -8.008 -6.253) 11.363 11.578 ( -0.044 -0.065 5.047) 5.048 11.610 ( -0.342 -0.271 0.580) 0.725 11.624 ( -0.096 -0.741 2.501) 2.610 11.656 ( -0.139 0.005 0.034) 0.143 11.868 ( 4.526 7.825 0.567) 9.057 12.084 ( -1.418 -3.406 1.640) 4.037 12.129 ( -0.935 -0.528 0.734) 1.301 12.161 ( -0.306 -0.846 1.047) 1.381 12.382 ( -1.963 -3.193 -2.416) 4.460 12.427 ( -3.135 -5.378 -2.604) 6.748 12.601 ( 3.160 5.505 -1.067) 6.437 12.770 ( 0.748 1.139 -2.409) 2.768 15.720 ( -0.057 -0.283 0.008) 0.289 15.729 ( -0.145 0.133 0.476) 0.515 15.737 ( -0.772 -1.619 1.158) 2.135 15.884 ( -0.339 -0.168 0.090) 0.388 15.918 ( -1.492 -2.433 0.293) 2.869 16.003 ( -0.005 0.479 1.013) 1.120 16.027 ( -0.482 -1.140 1.064) 1.632 16.087 ( 0.129 -0.634 2.074) 2.173 16.170 ( -0.501 -0.764 -1.545) 1.795 16.185 ( -0.611 -0.853 -1.074) 1.502 16.258 ( 1.794 3.134 -0.797) 3.698 16.494 ( -0.219 -0.038 1.427) 1.444 16.505 ( -1.484 -2.762 -1.016) 3.296 16.635 ( 0.072 -0.639 -1.048) 1.230 16.703 ( 0.199 -1.394 -0.993) 1.723 16.758 ( 0.416 2.883 -0.135) 2.916 16.830 ( 0.219 3.935 -1.742) 4.309 16.856 ( 2.782 1.338 -3.813) 4.906 26.881 ( -0.415 -0.676 -0.163) 0.810 26.885 ( -0.333 -0.631 -0.101) 0.720 26.905 ( -0.159 -0.245 0.284) 0.407 26.964 ( 0.472 0.792 -0.213) 0.946 26.968 ( 0.188 0.425 -0.312) 0.559 26.972 ( 0.300 0.425 -0.276) 0.589 29.044 ( -0.767 -0.801 -1.678) 2.011 29.089 ( 1.391 0.479 0.083) 1.473 29.136 ( -0.372 1.118 -1.582) 1.972 29.171 ( -0.444 -0.786 0.310) 0.954 29.317 ( 1.901 2.451 -4.139) 5.172 29.346 ( 1.392 3.039 -2.884) 4.416 29.452 ( -0.023 -0.612 0.672) 0.909 29.455 ( -0.624 -0.493 -0.329) 0.860 29.596 ( 2.199 3.100 -2.960) 4.817 29.598 ( 1.337 2.789 -2.509) 3.983 29.767 ( -1.890 -3.647 3.567) 5.440 29.790 ( -1.676 -2.657 5.065) 5.960 29.844 ( 0.839 1.480 9.494) 9.645 30.019 ( -1.545 -2.182 8.874) 9.268 30.129 ( -2.422 -4.590 5.304) 7.421 30.597 ( 5.934 10.532 0.331) 12.093 31.192 ( -0.638 -4.691 -7.432) 8.812 31.214 ( -3.119 -1.979 -9.423) 10.121 ======================= Grid point 52 (14/32) ======================= q-point: ( 0.33 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.071 ( 8.164 13.569 5.623) 16.805 1.208 ( 9.445 12.119 2.199) 15.522 1.401 ( -8.615 1.830 4.318) 9.809 1.518 ( -1.583 -9.388 -0.369) 9.527 1.680 ( -9.651 -3.268 4.715) 11.227 1.881 ( 6.393 -11.298 3.207) 13.372 2.006 ( 0.265 -0.221 2.773) 2.794 2.029 ( 2.819 1.998 6.448) 7.315 2.083 ( 3.431 1.262 1.061) 3.806 2.096 ( 0.174 -1.770 -0.762) 1.935 2.186 ( -1.196 -1.417 2.412) 3.043 2.236 ( -0.003 -2.671 -0.932) 2.828 2.276 ( 3.512 7.655 4.865) 9.726 2.322 ( 1.381 9.020 0.545) 9.141 2.398 ( -1.680 0.171 4.784) 5.073 2.448 ( -3.608 5.283 3.719) 7.400 2.545 ( 1.690 1.180 3.061) 3.690 2.592 ( 0.681 -2.011 4.573) 5.042 2.652 ( -1.059 -0.720 5.467) 5.615 2.699 ( 0.429 1.909 5.596) 5.928 2.737 ( 0.830 1.771 8.282) 8.509 2.910 ( -1.006 2.412 3.431) 4.313 2.988 ( 0.430 -1.813 6.248) 6.520 3.096 ( -1.285 -2.911 -1.922) 3.717 3.132 ( 0.339 -0.259 -1.492) 1.552 3.194 ( -1.210 -3.512 -1.465) 3.993 3.230 ( -3.213 -1.883 4.208) 5.619 3.291 ( 0.076 -4.809 -1.975) 5.199 3.524 ( -3.758 1.495 -2.945) 5.003 3.627 ( 3.878 -4.736 -1.551) 6.315 3.685 ( -0.694 -2.764 0.264) 2.862 3.764 ( 0.323 2.355 -2.597) 3.521 3.788 ( 1.514 4.099 2.166) 4.877 3.901 ( -3.460 0.589 1.328) 3.752 3.929 ( -3.665 -0.188 -3.508) 5.076 4.048 ( 7.340 -1.658 -2.201) 7.840 4.070 ( 2.021 -2.382 2.644) 4.093 4.110 ( 0.135 -1.018 1.891) 2.152 4.130 ( -3.314 -1.781 4.723) 6.039 4.213 ( 0.283 -0.253 -3.553) 3.573 4.262 ( -1.836 2.110 -0.408) 2.827 4.437 ( -3.848 -2.927 -1.436) 5.044 4.544 ( 2.137 2.150 -1.493) 3.379 4.661 ( 0.362 -0.378 -3.378) 3.419 4.729 ( -0.318 2.943 -1.550) 3.342 4.751 ( 2.840 -2.871 -6.776) 7.888 4.832 ( 0.833 2.506 0.490) 2.686 4.908 ( 3.983 1.422 -2.060) 4.704 4.968 ( 0.450 1.792 -1.633) 2.466 4.982 ( 0.355 0.080 1.258) 1.309 5.096 ( -4.596 1.510 -1.630) 5.105 5.198 ( 2.710 6.019 0.056) 6.601 5.235 ( 0.910 -1.850 -4.120) 4.607 5.287 ( 2.236 4.509 -4.583) 6.806 5.345 ( -1.439 -3.122 -1.192) 3.639 5.459 ( -0.492 -1.371 -3.104) 3.429 5.480 ( -0.898 -1.328 -5.563) 5.790 5.537 ( -2.648 -5.345 2.275) 6.384 5.624 ( 1.477 3.499 -0.697) 3.862 5.707 ( -1.818 -1.264 2.905) 3.652 5.742 ( -0.075 1.138 4.589) 4.729 5.775 ( 0.632 -2.432 5.193) 5.769 5.844 ( -1.650 -1.246 2.993) 3.637 5.888 ( -0.351 1.902 4.628) 5.016 5.959 ( 1.232 -0.333 3.167) 3.415 6.014 ( -1.629 -4.618 7.048) 8.582 6.368 ( 1.002 1.523 0.387) 1.864 6.467 ( -3.650 0.918 0.149) 3.767 6.493 ( 4.209 -1.583 0.274) 4.505 6.752 ( -2.772 9.112 -0.294) 9.529 6.940 ( 9.498 3.201 -1.483) 10.132 7.175 ( -7.312 -9.580 -3.760) 12.624 11.585 ( 0.472 0.503 4.726) 4.776 11.601 ( -0.471 -0.336 1.542) 1.647 11.613 ( -0.216 -0.748 2.087) 2.227 11.655 ( 0.069 -0.136 -0.218) 0.266 12.015 ( 3.140 6.163 -0.914) 6.977 12.044 ( 0.395 -1.406 1.798) 2.316 12.113 ( -1.804 1.939 0.496) 2.695 12.159 ( 0.537 -0.533 1.158) 1.383 12.293 ( -2.799 -5.759 -2.410) 6.841 12.344 ( -0.516 -3.613 -1.135) 3.822 12.690 ( 1.460 4.076 -1.412) 4.554 12.779 ( -0.207 -0.283 -2.165) 2.194 15.717 ( -0.076 -0.064 -0.035) 0.105 15.719 ( -0.359 -0.003 -0.078) 0.368 15.734 ( 0.186 -0.077 0.881) 0.903 15.877 ( -0.280 -0.049 0.118) 0.308 15.885 ( -0.536 -0.760 0.101) 0.935 15.996 ( -0.692 -0.190 1.494) 1.657 16.018 ( -0.002 0.088 1.383) 1.386 16.084 ( 0.675 -1.794 1.512) 2.442 16.152 ( -0.551 -0.125 -1.057) 1.199 16.179 ( -0.029 -0.092 -2.389) 2.391 16.323 ( 1.828 3.057 -1.227) 3.767 16.446 ( -1.652 -2.860 -1.374) 3.577 16.501 ( 0.008 0.983 1.653) 1.923 16.616 ( -1.826 0.645 -0.042) 1.937 16.702 ( 2.481 -3.948 -0.797) 4.730 16.799 ( 1.043 2.337 -0.749) 2.667 16.847 ( -0.631 1.020 -1.196) 1.694 16.896 ( 0.267 1.478 -3.496) 3.805 26.870 ( -0.261 -0.188 -0.049) 0.325 26.876 ( -0.063 -0.411 -0.130) 0.435 26.901 ( -0.053 -0.152 0.436) 0.465 26.973 ( 0.144 0.134 -0.273) 0.337 26.975 ( 0.161 0.373 -0.184) 0.446 26.979 ( 0.070 0.194 -0.222) 0.303 29.033 ( 0.388 -1.129 -2.126) 2.438 29.111 ( -0.130 1.108 0.350) 1.169 29.132 ( -0.373 0.184 0.118) 0.432 29.161 ( -0.291 0.132 -1.745) 1.774 29.366 ( 0.374 1.824 -4.262) 4.650 29.383 ( -0.155 2.583 -3.179) 4.099 29.451 ( 0.486 -0.763 0.645) 1.111 29.464 ( 2.686 0.577 3.470) 4.426 29.589 ( -2.112 -3.235 -1.084) 4.012 29.669 ( 1.491 2.100 -3.335) 4.214 29.710 ( -0.589 0.566 2.071) 2.227 29.749 ( -1.714 -0.318 3.350) 3.776 29.873 ( 0.799 -0.373 8.342) 8.388 29.987 ( 0.664 -0.676 9.914) 9.960 30.058 ( -1.828 -3.164 6.197) 7.194 30.815 ( 8.227 10.257 -2.345) 13.356 31.046 ( -10.989 -2.223 -5.767) 12.608 31.190 ( 3.520 -6.633 -8.551) 11.380 ======================= Grid point 53 (15/32) ======================= q-point: (-0.50 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.048 ( -16.540 0.620 5.705) 17.507 1.231 ( -16.940 -3.755 2.102) 17.479 1.375 ( 6.582 7.450 4.365) 10.857 1.582 ( 4.156 -4.864 -1.133) 6.497 1.641 ( 11.753 9.780 6.351) 16.556 1.873 ( 4.352 -11.670 0.900) 12.488 1.985 ( -1.429 1.867 3.454) 4.179 2.039 ( -2.368 -1.504 0.498) 2.849 2.090 ( -1.167 -2.219 1.475) 2.908 2.135 ( 3.473 -3.367 4.330) 6.492 2.161 ( -1.155 -0.226 1.842) 2.186 2.203 ( -0.052 1.690 5.873) 6.111 2.283 ( -4.328 -1.484 1.453) 4.800 2.329 ( -6.057 3.735 1.211) 7.218 2.415 ( -4.339 6.014 3.299) 8.116 2.490 ( -3.946 -3.170 4.573) 6.821 2.528 ( 2.816 5.290 2.282) 6.413 2.569 ( 0.908 -3.165 3.107) 4.527 2.631 ( -1.935 0.875 4.516) 4.991 2.717 ( 0.380 0.493 8.500) 8.523 2.741 ( -1.537 -0.130 8.263) 8.406 2.938 ( -0.897 4.131 0.634) 4.275 2.972 ( 0.142 -3.767 7.873) 8.729 3.070 ( 3.631 0.301 -3.740) 5.221 3.122 ( -0.760 -0.157 -1.580) 1.760 3.191 ( 2.572 2.073 0.997) 3.451 3.221 ( 3.498 -2.145 2.802) 4.968 3.322 ( 4.994 -1.448 0.160) 5.202 3.526 ( 1.470 4.001 -4.560) 6.242 3.617 ( 0.278 -5.083 -3.426) 6.136 3.691 ( 3.365 -1.122 2.685) 4.449 3.785 ( -1.404 -1.496 -1.949) 2.830 3.814 ( -2.753 0.030 1.763) 3.269 3.867 ( -1.614 5.686 -0.978) 5.991 3.905 ( 2.730 2.679 -2.117) 4.372 4.043 ( -0.282 -5.673 -1.476) 5.869 4.060 ( -2.123 -1.647 4.803) 5.503 4.107 ( 0.587 -0.065 2.607) 2.673 4.170 ( 5.913 -0.325 -0.735) 5.968 4.225 ( 1.141 -1.806 -1.087) 2.397 4.296 ( 1.841 1.673 -1.492) 2.900 4.362 ( -2.294 3.325 -0.005) 4.040 4.587 ( -1.439 2.912 -2.401) 4.040 4.616 ( -0.081 -4.119 -2.636) 4.891 4.730 ( -2.069 1.646 -2.058) 3.350 4.767 ( 0.430 -2.447 -6.451) 6.913 4.842 ( -0.899 -0.668 -0.146) 1.130 4.906 ( -3.416 -2.378 -2.267) 4.740 4.981 ( 0.135 -0.510 1.405) 1.501 4.991 ( -2.389 -1.417 0.051) 2.778 5.049 ( -0.277 6.201 -3.769) 7.262 5.209 ( -6.835 0.615 1.530) 7.031 5.250 ( -1.177 0.415 -4.989) 5.143 5.306 ( 3.466 -1.225 -3.258) 4.912 5.333 ( 0.035 -1.003 -2.033) 2.267 5.433 ( -1.899 1.034 -4.642) 5.121 5.498 ( 2.599 -0.309 -5.169) 5.793 5.532 ( 6.619 -0.313 3.031) 7.287 5.638 ( -3.033 -0.339 -0.364) 3.073 5.690 ( 0.999 1.752 2.899) 3.531 5.742 ( -0.454 0.206 4.918) 4.943 5.780 ( 1.810 -1.366 4.437) 4.983 5.835 ( 1.249 0.824 3.430) 3.743 5.895 ( -1.128 1.134 4.277) 4.566 5.970 ( -0.340 -1.478 3.494) 3.810 6.005 ( 5.164 -0.642 6.982) 8.708 6.385 ( -0.809 -1.475 0.415) 1.733 6.421 ( -1.902 2.809 0.240) 3.401 6.524 ( 1.548 -2.457 -0.036) 2.904 6.770 ( -5.805 8.647 -0.162) 10.416 6.904 ( -8.112 -7.394 -1.308) 11.054 7.190 ( 11.535 0.799 -3.898) 12.202 11.584 ( -0.626 -0.138 4.499) 4.544 11.605 ( 0.713 0.428 3.439) 3.538 11.608 ( 0.443 -0.370 0.278) 0.641 11.655 ( 0.160 -0.149 -0.095) 0.238 12.013 ( -6.378 0.422 -0.871) 6.451 12.044 ( 0.252 -1.043 1.867) 2.153 12.118 ( -1.002 2.889 1.266) 3.309 12.153 ( 0.694 -1.119 0.074) 1.319 12.296 ( 6.317 -0.438 -2.139) 6.684 12.345 ( 3.449 -1.419 -1.189) 3.914 12.691 ( -4.250 0.760 -1.458) 4.557 12.778 ( 0.291 0.070 -2.110) 2.131 15.716 ( 0.001 0.123 -0.197) 0.232 15.720 ( 0.289 0.233 0.066) 0.377 15.733 ( -0.066 -0.206 0.876) 0.903 15.881 ( 0.172 -0.013 0.102) 0.201 15.883 ( 1.192 0.224 0.001) 1.213 15.999 ( 0.986 0.532 1.721) 2.054 16.015 ( -0.541 0.054 1.225) 1.340 16.079 ( 0.812 -1.318 1.423) 2.103 16.154 ( 0.567 0.290 -0.970) 1.161 16.179 ( 0.130 -0.031 -2.357) 2.361 16.323 ( -3.553 -0.057 -1.215) 3.756 16.446 ( 3.328 -0.006 -1.372) 3.600 16.502 ( -0.821 0.470 1.645) 1.898 16.611 ( 0.079 1.853 0.024) 1.854 16.700 ( 1.725 -3.684 -0.723) 4.131 16.805 ( -1.877 -0.205 -0.393) 1.929 16.853 ( 0.483 0.887 -2.024) 2.262 16.888 ( -2.512 0.799 -3.142) 4.102 26.870 ( 0.302 0.134 -0.062) 0.336 26.876 ( 0.377 -0.151 -0.110) 0.421 26.901 ( 0.168 -0.033 0.427) 0.460 26.973 ( -0.214 -0.048 -0.250) 0.332 26.976 ( -0.344 -0.007 -0.232) 0.415 26.978 ( -0.245 0.083 -0.193) 0.323 29.034 ( 0.933 -0.988 -2.190) 2.577 29.102 ( -1.503 0.973 0.018) 1.790 29.140 ( 0.644 0.113 1.177) 1.346 29.161 ( -0.014 0.366 -2.359) 2.388 29.361 ( -2.218 0.774 -3.613) 4.309 29.388 ( -1.695 1.283 -4.180) 4.690 29.452 ( 0.541 -0.726 0.596) 1.084 29.465 ( -2.066 -2.211 3.731) 4.804 29.591 ( 4.717 0.035 -0.679) 4.766 29.650 ( -3.379 0.661 -2.185) 4.078 29.725 ( -0.833 -0.058 -0.120) 0.844 29.750 ( 1.708 1.529 3.859) 4.488 29.866 ( -0.233 -0.747 8.825) 8.859 29.998 ( 0.312 -1.414 9.898) 10.003 30.051 ( 3.712 0.387 5.952) 7.025 30.819 ( -13.140 -2.258 -2.383) 13.543 31.038 ( 7.318 8.295 -5.692) 12.441 31.194 ( 4.261 -6.004 -8.588) 11.312 ======================= Grid point 58 (16/32) ======================= q-point: ( 0.33 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.310 ( -0.000 -0.000 3.517) 3.517 1.317 ( -4.580 -9.160 0.930) 10.284 1.317 ( 4.580 9.160 0.930) 10.284 1.598 ( -0.000 -0.000 -5.349) 5.349 1.619 ( -2.913 -5.827 7.177) 9.693 1.619 ( 2.913 5.827 7.177) 9.693 2.016 ( -0.000 -0.000 2.909) 2.909 2.062 ( -0.583 -1.167 -0.035) 1.305 2.062 ( 0.583 1.167 -0.035) 1.305 2.133 ( -1.238 -2.476 1.892) 3.353 2.133 ( 1.238 2.476 1.892) 3.353 2.178 ( -0.000 -0.000 0.269) 0.269 2.347 ( -0.000 -0.000 9.081) 9.081 2.465 ( 0.000 -0.000 0.372) 0.372 2.481 ( -2.273 -4.547 2.402) 5.623 2.481 ( 2.273 4.547 2.402) 5.623 2.539 ( -1.226 -2.451 2.770) 3.897 2.539 ( 1.226 2.451 2.770) 3.897 2.637 ( -0.000 -0.000 10.945) 10.945 2.739 ( -0.656 -1.313 7.399) 7.543 2.739 ( 0.656 1.313 7.399) 7.543 2.975 ( -1.038 -2.077 8.504) 8.816 2.975 ( 1.038 2.077 8.504) 8.816 3.022 ( -0.000 0.000 -3.705) 3.705 3.146 ( -0.000 -0.000 -5.535) 5.535 3.181 ( -2.157 -4.314 -2.126) 5.271 3.181 ( 2.157 4.314 -2.126) 5.271 3.207 ( -0.000 -0.000 4.277) 4.277 3.571 ( -1.083 -2.165 -3.736) 4.452 3.571 ( 1.083 2.165 -3.736) 4.452 3.636 ( 0.000 -0.000 5.168) 5.168 3.845 ( -1.402 -2.803 -2.906) 4.274 3.845 ( 1.402 2.803 -2.906) 4.274 3.897 ( -1.843 -3.685 1.286) 4.316 3.897 ( 1.843 3.685 1.286) 4.316 3.949 ( 0.000 -0.000 -4.176) 4.176 4.096 ( -0.897 -1.794 2.489) 3.197 4.096 ( 0.897 1.794 2.489) 3.197 4.107 ( -0.000 -0.000 3.108) 3.108 4.209 ( -0.000 -0.000 -2.110) 2.110 4.344 ( -2.127 -4.253 0.006) 4.755 4.344 ( 2.127 4.253 0.006) 4.755 4.612 ( -0.000 -0.000 -3.437) 3.437 4.667 ( -2.243 -4.487 -4.630) 6.826 4.667 ( 2.243 4.487 -4.630) 6.826 4.762 ( -0.000 -0.000 -1.380) 1.380 4.891 ( -1.361 -2.722 -2.279) 3.802 4.891 ( 1.361 2.722 -2.279) 3.802 4.975 ( -0.000 -0.000 1.784) 1.784 5.011 ( -0.000 -0.000 0.913) 0.913 5.153 ( -2.665 -5.329 -2.662) 6.526 5.153 ( 2.665 5.329 -2.662) 6.526 5.288 ( -0.000 -0.000 -0.090) 0.090 5.348 ( -3.651 -7.301 1.819) 8.363 5.348 ( 3.651 7.301 1.819) 8.363 5.366 ( 0.000 -0.000 -5.490) 5.490 5.478 ( -0.911 -1.823 -3.704) 4.227 5.478 ( 0.911 1.823 -3.704) 4.227 5.688 ( -0.602 -1.205 0.159) 1.356 5.688 ( 0.602 1.205 0.159) 1.356 5.750 ( 0.000 -0.000 5.832) 5.832 5.783 ( -1.626 -3.252 2.461) 4.390 5.783 ( 1.626 3.252 2.461) 4.390 5.938 ( -1.292 -2.585 6.067) 6.720 5.938 ( 1.292 2.585 6.067) 6.720 5.960 ( -0.000 -0.000 3.299) 3.299 6.388 ( -0.000 -0.000 1.408) 1.408 6.475 ( -0.838 -1.675 -0.246) 1.889 6.475 ( 0.838 1.675 -0.246) 1.889 6.938 ( -2.455 -4.911 -1.665) 5.737 6.938 ( 2.455 4.911 -1.665) 5.737 7.021 ( -0.000 0.000 -2.448) 2.448 11.596 ( -0.258 -0.515 4.373) 4.410 11.596 ( 0.258 0.515 4.373) 4.410 11.601 ( -0.000 0.000 -0.520) 0.520 11.653 ( -0.000 -0.000 -0.486) 0.486 12.023 ( -0.000 -0.000 2.252) 2.252 12.125 ( -1.190 -2.380 -1.287) 2.955 12.125 ( 1.190 2.380 -1.287) 2.955 12.182 ( -2.225 -4.449 0.632) 5.014 12.182 ( 2.225 4.449 0.632) 5.014 12.298 ( -0.000 -0.000 -1.447) 1.447 12.755 ( -1.088 -2.175 -1.882) 3.075 12.755 ( 1.088 2.175 -1.882) 3.075 15.718 ( -0.053 -0.105 -0.012) 0.118 15.718 ( 0.053 0.105 -0.012) 0.118 15.732 ( -0.000 -0.000 0.860) 0.860 15.878 ( -0.084 -0.168 0.017) 0.188 15.878 ( 0.084 0.168 0.017) 0.188 15.981 ( -0.000 -0.000 1.710) 1.710 16.047 ( -0.907 -1.814 1.356) 2.440 16.047 ( 0.907 1.814 1.356) 2.440 16.151 ( -0.000 -0.000 -0.979) 0.979 16.178 ( -0.000 -0.000 -2.513) 2.513 16.385 ( -1.540 -3.081 -1.423) 3.727 16.385 ( 1.540 3.081 -1.423) 3.727 16.514 ( -0.000 -0.000 1.585) 1.585 16.642 ( -1.060 -2.121 -0.170) 2.377 16.642 ( 1.060 2.121 -0.170) 2.377 16.836 ( -0.679 -1.358 -0.951) 1.791 16.836 ( 0.679 1.358 -0.951) 1.791 16.916 ( -0.000 -0.000 -3.715) 3.715 26.870 ( -0.078 -0.157 -0.089) 0.197 26.870 ( 0.078 0.157 -0.089) 0.197 26.900 ( -0.000 -0.000 0.501) 0.501 26.975 ( -0.000 -0.000 -0.277) 0.277 26.980 ( -0.033 -0.066 -0.183) 0.197 26.980 ( 0.033 0.066 -0.183) 0.197 29.022 ( -0.000 -0.000 -2.368) 2.368 29.127 ( -0.344 -0.688 1.273) 1.487 29.127 ( 0.344 0.688 1.273) 1.487 29.163 ( -0.000 -0.000 -3.967) 3.967 29.400 ( -0.572 -1.144 -3.112) 3.364 29.400 ( 0.572 1.144 -3.112) 3.364 29.458 ( -0.000 -0.000 5.702) 5.702 29.498 ( -2.012 -4.023 -1.586) 4.769 29.498 ( 2.012 4.023 -1.586) 4.769 29.701 ( -0.000 -0.000 -1.707) 1.707 29.734 ( -0.227 -0.454 0.532) 0.735 29.734 ( 0.227 0.454 0.532) 0.735 29.865 ( -0.000 -0.000 9.400) 9.400 30.002 ( -0.928 -1.856 8.965) 9.202 30.002 ( 0.928 1.856 8.965) 9.202 31.007 ( -2.779 -5.558 -4.415) 7.623 31.007 ( 2.779 5.558 -4.415) 7.623 31.052 ( 0.000 -0.000 -8.037) 8.037 ======================= Grid point 86 (17/32) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.960 ( 0.000 0.000 23.846) 23.846 0.960 ( 0.000 0.000 23.846) 23.846 1.784 ( 0.000 -0.000 -2.269) 2.269 1.784 ( -0.000 0.000 -2.269) 2.269 1.861 ( 0.000 -0.000 44.653) 44.653 1.903 ( -0.000 0.000 1.480) 1.480 1.903 ( 0.000 0.000 1.480) 1.480 2.107 ( 0.000 0.000 -6.376) 6.376 2.107 ( -0.000 0.000 -6.376) 6.376 2.185 ( -0.000 0.000 10.640) 10.640 2.185 ( -0.000 0.000 10.640) 10.640 2.271 ( 0.000 0.000 5.345) 5.345 2.427 ( -0.000 0.000 0.722) 0.722 2.457 ( 0.000 0.000 1.101) 1.101 2.457 ( 0.000 -0.000 1.101) 1.101 2.535 ( -0.000 -0.000 7.313) 7.313 2.535 ( 0.000 0.000 7.313) 7.313 2.573 ( -0.000 -0.000 5.808) 5.808 2.648 ( 0.000 -0.000 0.448) 0.448 2.687 ( -0.000 0.000 0.700) 0.700 2.687 ( -0.000 0.000 0.700) 0.700 2.907 ( 0.000 -0.000 0.304) 0.304 3.102 ( 0.000 0.000 0.363) 0.363 3.159 ( 0.000 -0.000 1.187) 1.187 3.159 ( 0.000 0.000 1.187) 1.187 3.330 ( 0.000 0.000 4.806) 4.806 3.387 ( 0.000 0.000 7.726) 7.726 3.513 ( 0.000 0.000 -5.704) 5.704 3.513 ( 0.000 -0.000 -5.704) 5.704 3.530 ( 0.000 0.000 2.447) 2.447 3.666 ( 0.000 0.000 -1.383) 1.383 3.666 ( 0.000 -0.000 -1.383) 1.383 3.772 ( 0.000 0.000 -6.743) 6.743 3.772 ( 0.000 0.000 -6.743) 6.743 3.896 ( 0.000 -0.000 2.195) 2.195 4.151 ( 0.000 -0.000 0.897) 0.897 4.151 ( -0.000 0.000 0.897) 0.897 4.164 ( 0.000 0.000 2.275) 2.275 4.164 ( 0.000 0.000 2.275) 2.275 4.217 ( 0.000 0.000 -10.566) 10.566 4.357 ( 0.000 0.000 -4.335) 4.335 4.427 ( -0.000 0.000 -10.188) 10.188 4.526 ( -0.000 0.000 1.439) 1.439 4.526 ( 0.000 0.000 1.439) 1.439 4.647 ( 0.000 0.000 -0.483) 0.483 4.647 ( 0.000 -0.000 -0.483) 0.483 4.656 ( -0.000 0.000 7.981) 7.981 4.746 ( -0.000 -0.000 4.240) 4.240 4.746 ( 0.000 0.000 4.240) 4.240 4.969 ( 0.000 0.000 -6.157) 6.157 4.982 ( 0.000 -0.000 -1.520) 1.520 4.982 ( 0.000 0.000 -1.520) 1.520 4.996 ( -0.000 -0.000 -7.504) 7.504 5.212 ( 0.000 -0.000 -11.703) 11.703 5.252 ( -0.000 0.000 0.365) 0.365 5.252 ( -0.000 0.000 0.365) 0.365 5.500 ( 0.000 0.000 -5.142) 5.142 5.500 ( 0.000 0.000 -5.142) 5.142 5.821 ( -0.000 0.000 4.543) 4.543 5.853 ( 0.000 0.000 3.049) 3.049 5.859 ( 0.000 0.000 4.166) 4.166 5.859 ( -0.000 0.000 4.166) 4.166 5.950 ( -0.000 -0.000 1.268) 1.268 5.950 ( 0.000 0.000 1.268) 1.268 6.198 ( 0.000 -0.000 9.341) 9.341 6.293 ( -0.000 0.000 -1.366) 1.366 6.376 ( 0.000 -0.000 5.902) 5.902 6.580 ( 0.000 0.000 4.200) 4.200 6.580 ( -0.000 0.000 4.200) 4.200 6.727 ( 0.000 0.000 0.060) 0.060 6.727 ( -0.000 -0.000 0.060) 0.060 7.279 ( -0.000 0.000 -14.201) 14.201 11.633 ( 0.000 0.000 0.955) 0.955 11.633 ( 0.000 -0.000 0.955) 0.955 11.661 ( -0.000 0.000 0.172) 0.172 11.661 ( -0.000 0.000 0.172) 0.172 11.802 ( 0.000 0.000 11.466) 11.466 12.206 ( -0.000 0.000 1.995) 1.995 12.206 ( 0.000 0.000 1.995) 1.995 12.275 ( -0.000 0.000 5.193) 5.193 12.384 ( 0.000 0.000 -3.293) 3.293 12.384 ( 0.000 0.000 -3.293) 3.293 12.452 ( 0.000 -0.000 -7.747) 7.747 12.649 ( 0.000 -0.000 -5.277) 5.277 15.742 ( 0.000 -0.000 1.650) 1.650 15.742 ( -0.000 -0.000 1.650) 1.650 15.884 ( -0.000 0.000 -1.031) 1.031 15.884 ( -0.000 -0.000 -1.031) 1.031 16.019 ( -0.000 0.000 1.041) 1.041 16.019 ( 0.000 0.000 1.041) 1.041 16.033 ( 0.000 -0.000 0.499) 0.499 16.092 ( 0.000 -0.000 -2.239) 2.239 16.124 ( 0.000 -0.000 -3.060) 3.060 16.124 ( 0.000 0.000 -3.060) 3.060 16.395 ( 0.000 -0.000 3.998) 3.998 16.543 ( -0.000 0.000 -1.369) 1.369 16.560 ( 0.000 0.000 1.834) 1.834 16.560 ( 0.000 -0.000 1.834) 1.834 16.664 ( 0.000 0.000 0.652) 0.652 16.700 ( -0.000 0.000 -0.509) 0.509 16.704 ( 0.000 -0.000 -2.306) 2.306 16.704 ( 0.000 -0.000 -2.306) 2.306 26.903 ( 0.000 0.000 0.047) 0.047 26.913 ( 0.000 0.000 -0.216) 0.216 26.914 ( 0.000 0.000 0.288) 0.288 26.914 ( 0.000 0.000 0.288) 0.288 26.948 ( -0.000 0.000 -0.632) 0.632 26.948 ( 0.000 0.000 -0.632) 0.632 29.058 ( -0.000 0.000 -0.288) 0.288 29.058 ( 0.000 0.000 -0.288) 0.288 29.100 ( 0.000 0.000 -0.814) 0.814 29.100 ( -0.000 0.000 -0.814) 0.814 29.215 ( 0.000 0.000 -1.968) 1.968 29.251 ( 0.000 0.000 0.619) 0.619 29.440 ( 0.000 0.000 -2.587) 2.587 29.440 ( 0.000 -0.000 -2.587) 2.587 29.446 ( 0.000 -0.000 -2.644) 2.644 29.446 ( -0.000 0.000 -2.644) 2.644 29.964 ( -0.000 0.000 4.369) 4.369 30.018 ( 0.000 0.000 11.792) 11.792 30.018 ( 0.000 0.000 11.792) 11.792 30.221 ( 0.000 0.000 6.606) 6.606 30.373 ( 0.000 0.000 0.060) 0.060 30.373 ( 0.000 -0.000 0.060) 0.060 31.075 ( -0.000 0.000 -10.635) 10.635 31.089 ( -0.000 0.000 -4.642) 4.642 ======================= Grid point 87 (18/32) ======================= q-point: ( 0.17 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.940 ( 0.785 0.474 22.179) 22.198 1.028 ( 5.725 3.305 20.531) 21.569 1.691 ( -6.230 -3.722 -0.331) 7.264 1.708 ( -4.991 -2.881 -1.928) 6.077 1.929 ( 2.183 1.595 6.829) 7.344 1.948 ( 2.084 1.517 0.766) 2.689 2.036 ( -0.600 -3.107 5.423) 6.278 2.060 ( 6.546 6.487 17.407) 19.696 2.119 ( 1.779 0.722 -1.332) 2.337 2.176 ( 0.514 -0.480 8.201) 8.231 2.185 ( -0.542 1.134 9.702) 9.783 2.297 ( 2.198 0.159 3.310) 3.976 2.323 ( -7.826 -4.696 2.494) 9.461 2.424 ( -0.626 -5.512 3.401) 6.507 2.443 ( -4.109 3.915 2.376) 6.152 2.505 ( -0.545 -1.965 3.953) 4.448 2.554 ( 0.520 2.493 4.804) 5.437 2.597 ( 3.029 1.292 2.793) 4.318 2.662 ( 1.991 -0.238 1.335) 2.409 2.715 ( 1.613 1.808 2.598) 3.553 2.747 ( 4.021 2.044 2.635) 5.224 2.900 ( -0.710 -0.403 -0.248) 0.853 3.060 ( -0.831 -1.261 -0.687) 1.659 3.141 ( -2.343 0.273 3.991) 4.636 3.183 ( 0.682 -0.270 1.752) 1.899 3.323 ( -1.121 -0.655 3.355) 3.597 3.368 ( -1.509 -1.077 6.939) 7.182 3.470 ( -1.692 -1.191 -4.435) 4.895 3.497 ( -1.217 -0.712 -2.411) 2.793 3.624 ( 5.236 3.177 -1.071) 6.217 3.690 ( 0.842 1.636 -1.322) 2.265 3.716 ( 1.565 0.023 -2.333) 2.809 3.771 ( -0.072 0.083 -3.104) 3.106 3.785 ( 2.663 1.192 -4.847) 5.657 3.942 ( 3.684 2.335 4.359) 6.166 4.041 ( -5.936 -3.799 -0.831) 7.097 4.109 ( -0.234 -2.372 1.157) 2.649 4.145 ( -5.504 3.246 -0.527) 6.411 4.190 ( 2.359 -2.913 -1.105) 3.908 4.238 ( 1.220 0.228 -4.476) 4.645 4.288 ( -4.033 -2.399 -2.966) 5.551 4.447 ( -1.506 1.437 -8.024) 8.290 4.521 ( 1.562 -0.978 0.533) 1.918 4.573 ( 2.726 1.717 -0.757) 3.310 4.612 ( -2.242 -1.163 -0.895) 2.680 4.649 ( -0.583 -0.150 -1.137) 1.286 4.762 ( 2.951 0.725 3.376) 4.542 4.777 ( 2.067 3.459 2.840) 4.930 4.819 ( 11.115 5.049 2.905) 12.549 4.913 ( -2.242 -1.478 -6.216) 6.771 4.995 ( 1.179 0.921 -1.848) 2.378 5.004 ( 2.170 1.303 -3.071) 3.979 5.073 ( 3.693 2.241 -1.766) 4.667 5.211 ( -0.454 -1.774 -7.065) 7.299 5.259 ( 0.375 3.254 -4.170) 5.303 5.284 ( 3.506 0.343 -2.196) 4.151 5.468 ( -2.745 -1.617 -4.913) 5.855 5.497 ( -0.056 -0.008 -4.848) 4.848 5.785 ( -2.045 -1.602 3.497) 4.357 5.821 ( -2.862 -0.612 2.664) 3.958 5.869 ( 1.763 -0.840 4.060) 4.505 5.894 ( 1.313 2.248 5.477) 6.064 5.955 ( 0.614 -0.083 1.972) 2.067 5.968 ( 1.086 0.801 2.051) 2.455 6.138 ( -6.209 -3.598 12.150) 14.111 6.315 ( 1.407 0.681 -0.763) 1.739 6.339 ( -0.964 -0.348 0.615) 1.196 6.547 ( -8.357 -5.183 3.563) 10.459 6.594 ( -4.250 -1.025 3.022) 5.315 6.636 ( 3.972 0.654 4.752) 6.228 6.743 ( 1.651 1.513 -0.194) 2.247 7.267 ( -1.915 -1.154 -13.079) 13.269 11.629 ( -0.348 -0.215 0.832) 0.927 11.650 ( 0.443 0.374 0.930) 1.096 11.661 ( 0.655 0.225 0.425) 0.812 11.674 ( 0.900 0.578 2.347) 2.579 11.835 ( 3.057 1.755 8.151) 8.880 12.170 ( -2.924 -1.341 1.891) 3.732 12.194 ( -1.883 -2.588 2.403) 4.002 12.205 ( -2.620 -0.315 2.482) 3.623 12.365 ( -1.991 -1.189 -4.192) 4.791 12.402 ( -1.854 -1.097 -5.986) 6.362 12.494 ( 5.067 2.946 -1.244) 5.991 12.677 ( 2.088 1.208 -4.650) 5.239 15.738 ( -0.352 -0.151 1.581) 1.627 15.746 ( 0.442 0.197 1.825) 1.888 15.823 ( -4.257 -2.413 1.054) 5.005 15.882 ( -0.152 -0.142 -0.878) 0.903 15.969 ( -2.934 -1.704 0.464) 3.424 16.019 ( 0.047 0.066 1.174) 1.177 16.054 ( 0.602 0.219 1.124) 1.294 16.082 ( -0.339 -0.077 -2.838) 2.860 16.130 ( 0.315 0.198 -2.273) 2.303 16.145 ( 1.266 0.719 -3.297) 3.604 16.319 ( -4.154 -2.416 5.191) 7.074 16.517 ( -2.260 -1.341 -1.761) 3.163 16.539 ( -0.808 -0.464 2.335) 2.514 16.601 ( 1.581 1.010 -0.273) 1.896 16.693 ( 0.236 0.696 -2.043) 2.171 16.712 ( 1.992 -0.102 -1.472) 2.479 16.738 ( 1.774 1.965 -0.692) 2.736 16.750 ( 4.306 2.183 -2.090) 5.260 26.890 ( -0.881 -0.512 -0.006) 1.019 26.894 ( -0.688 -0.394 -0.066) 0.795 26.915 ( 0.021 0.010 0.457) 0.458 26.943 ( 1.260 0.729 -0.152) 1.464 26.953 ( 0.404 0.226 -0.603) 0.760 26.956 ( 0.598 0.352 -0.483) 0.845 29.051 ( 0.088 -0.806 -0.568) 0.990 29.056 ( -1.055 0.490 -0.166) 1.175 29.104 ( 0.956 0.122 -0.940) 1.346 29.159 ( 3.070 1.977 -1.840) 4.089 29.226 ( 0.986 0.579 -2.524) 2.771 29.252 ( 0.382 0.198 -0.642) 0.773 29.436 ( 0.657 0.046 -1.401) 1.549 29.440 ( 0.743 0.761 -1.488) 1.829 29.484 ( 2.570 1.500 -3.056) 4.265 29.492 ( 3.432 1.967 -2.910) 4.911 29.908 ( -4.372 -2.568 4.702) 6.915 29.985 ( -2.992 -1.598 10.187) 10.737 30.034 ( 1.452 0.727 11.873) 11.984 30.207 ( -1.287 -0.713 7.203) 7.352 30.305 ( -5.038 -2.901 2.544) 6.346 30.460 ( 6.899 3.961 -0.868) 8.002 31.056 ( -1.985 -1.060 -9.600) 9.860 31.081 ( -0.801 -0.543 -6.935) 7.002 ======================= Grid point 88 (19/32) ======================= q-point: ( 0.33 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.067 ( 10.221 6.432 14.203) 18.643 1.177 ( 7.652 4.097 13.066) 15.686 1.539 ( -7.516 -4.544 3.715) 9.536 1.610 ( -3.693 -2.258 -3.371) 5.487 1.878 ( -9.273 -7.758 4.289) 12.828 1.948 ( -0.569 1.146 -2.572) 2.873 1.993 ( 0.584 3.178 0.652) 3.297 2.093 ( -0.795 0.673 -0.131) 1.050 2.122 ( -2.688 -0.972 1.386) 3.177 2.182 ( -2.014 -3.269 1.161) 4.011 2.211 ( 1.060 3.233 2.751) 4.375 2.295 ( 1.010 -4.868 4.161) 6.483 2.345 ( 4.676 -0.928 11.863) 12.785 2.391 ( -4.685 4.282 2.190) 6.714 2.396 ( 2.185 -0.314 9.579) 9.830 2.532 ( 2.517 -1.293 6.229) 6.842 2.598 ( 4.079 2.974 8.305) 9.719 2.658 ( 2.997 4.013 3.391) 6.048 2.727 ( 2.200 5.386 3.573) 6.827 2.777 ( 6.439 -2.673 3.157) 7.654 2.818 ( 1.655 2.836 4.200) 5.332 2.898 ( 2.127 0.047 -1.354) 2.522 3.032 ( -1.899 -2.321 -2.770) 4.083 3.096 ( -5.195 0.045 3.482) 6.254 3.195 ( 1.748 -0.392 0.198) 1.802 3.258 ( -6.101 -1.084 3.984) 7.367 3.326 ( -0.558 -1.557 5.139) 5.399 3.398 ( -2.943 -2.147 1.743) 4.039 3.494 ( -0.384 -0.322 2.978) 3.020 3.670 ( -2.856 1.625 0.731) 3.366 3.696 ( 1.919 0.664 -3.336) 3.905 3.758 ( 3.551 -3.485 0.290) 4.983 3.813 ( 3.809 1.842 2.454) 4.891 3.842 ( 0.759 3.178 -2.379) 4.042 3.903 ( -5.203 -2.064 0.544) 5.624 4.014 ( -1.331 -0.985 -2.343) 2.869 4.098 ( 0.538 3.569 1.436) 3.884 4.127 ( 2.041 0.901 -1.580) 2.734 4.167 ( -0.506 -2.653 -1.488) 3.083 4.215 ( -1.192 -2.993 -2.446) 4.045 4.281 ( 3.047 -1.798 -0.100) 3.539 4.372 ( -7.537 1.080 -2.340) 7.966 4.532 ( -0.714 -0.327 -1.657) 1.833 4.602 ( 1.051 -0.075 -2.596) 2.802 4.620 ( 2.090 0.302 -6.567) 6.898 4.643 ( 0.071 1.762 -2.247) 2.857 4.824 ( 3.079 0.918 0.665) 3.281 4.845 ( 2.259 2.317 0.057) 3.236 4.889 ( 0.665 -1.254 -4.584) 4.799 4.994 ( 3.031 1.567 -0.403) 3.436 5.026 ( 0.427 2.293 -1.197) 2.622 5.074 ( 4.116 2.792 0.356) 4.986 5.154 ( 2.861 1.930 -2.066) 4.022 5.202 ( 4.455 -1.657 -3.735) 6.045 5.305 ( -0.342 4.020 -5.449) 6.780 5.338 ( 0.997 -0.753 -4.269) 4.448 5.402 ( -1.778 -1.199 -4.142) 4.665 5.522 ( 3.175 1.610 -3.446) 4.954 5.732 ( -1.764 -3.367 3.512) 5.175 5.766 ( -3.761 0.249 2.399) 4.468 5.880 ( -0.795 -1.594 5.233) 5.528 5.917 ( -1.188 1.552 4.940) 5.313 5.950 ( -1.969 -2.955 5.852) 6.845 5.968 ( -2.772 0.423 7.129) 7.660 6.015 ( 1.495 -0.985 2.692) 3.233 6.236 ( -9.735 -4.960 4.591) 11.851 6.358 ( 2.477 0.186 0.210) 2.493 6.409 ( -0.641 1.306 -1.368) 1.997 6.576 ( -0.148 -0.374 2.845) 2.873 6.674 ( 0.994 -1.073 1.886) 2.387 6.835 ( 5.560 4.993 -0.462) 7.487 7.181 ( -5.493 -3.694 -9.362) 11.466 11.620 ( -0.325 -0.267 0.554) 0.695 11.643 ( -0.624 -0.083 0.399) 0.746 11.680 ( 0.736 0.004 2.446) 2.554 11.693 ( 0.598 0.634 4.956) 5.032 11.924 ( 4.648 2.590 2.292) 5.794 12.117 ( -2.104 -0.105 2.067) 2.951 12.127 ( -1.689 -2.734 1.916) 3.741 12.188 ( -1.104 0.424 1.544) 1.945 12.298 ( -3.351 -2.279 -4.939) 6.389 12.357 ( -1.846 -1.139 -2.938) 3.652 12.601 ( 4.111 2.397 -0.921) 4.847 12.716 ( 1.151 0.686 -3.708) 3.943 15.729 ( -0.534 -0.104 1.470) 1.567 15.749 ( -1.507 -1.178 1.848) 2.660 15.763 ( 0.423 0.422 2.438) 2.510 15.878 ( -0.157 -0.285 -0.607) 0.688 15.908 ( -2.501 -1.426 -0.016) 2.879 16.023 ( 0.319 -0.020 1.713) 1.742 16.057 ( -0.067 -0.228 1.401) 1.421 16.084 ( 0.176 0.816 -3.252) 3.358 16.133 ( -0.033 0.010 -1.453) 1.454 16.151 ( -1.196 -0.890 -1.936) 2.444 16.277 ( 0.796 0.370 1.670) 1.887 16.455 ( -3.148 -1.837 -2.423) 4.377 16.535 ( 0.276 0.081 2.935) 2.949 16.610 ( -0.492 -0.018 0.245) 0.550 16.717 ( 0.877 1.513 -3.040) 3.507 16.740 ( 1.774 -0.675 -1.664) 2.525 16.784 ( 1.655 1.514 -0.842) 2.396 16.815 ( 1.564 0.907 -2.606) 3.172 26.875 ( -0.531 -0.302 -0.018) 0.611 26.880 ( -0.487 -0.286 -0.164) 0.588 26.915 ( -0.005 -0.003 0.773) 0.773 26.962 ( 0.391 0.212 -0.578) 0.729 26.964 ( 0.648 0.360 -0.197) 0.767 26.968 ( 0.412 0.266 -0.304) 0.577 29.035 ( -0.810 -0.714 -0.963) 1.446 29.048 ( -0.348 0.302 -1.382) 1.457 29.130 ( 1.573 0.253 0.240) 1.611 29.180 ( -0.749 -0.124 0.363) 0.842 29.255 ( 1.298 0.975 -4.003) 4.319 29.270 ( 0.797 0.383 -3.814) 3.915 29.451 ( 0.588 0.291 -0.703) 0.962 29.487 ( 3.948 1.561 1.075) 4.380 29.543 ( 2.040 2.254 -3.506) 4.641 29.597 ( 5.806 3.070 -0.912) 6.631 29.792 ( -5.932 -3.504 3.683) 7.813 29.896 ( -5.156 -3.012 6.431) 8.776 30.071 ( 1.753 1.005 12.405) 12.569 30.174 ( -1.500 -0.750 7.684) 7.865 30.210 ( -3.094 -1.830 5.100) 6.239 30.631 ( 8.472 4.782 -3.017) 10.185 30.976 ( -5.544 -2.903 -6.317) 8.892 31.062 ( -0.686 -0.619 -9.808) 9.851 ======================= Grid point 89 (20/32) ======================= q-point: (-0.50 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.246 ( 0.000 0.000 12.166) 12.166 1.321 ( 0.000 0.000 3.300) 3.300 1.418 ( 0.000 0.000 6.193) 6.193 1.521 ( 0.000 0.000 0.526) 0.526 1.723 ( 0.000 0.000 4.044) 4.044 1.951 ( 0.000 0.000 -4.946) 4.946 2.019 ( 0.000 -0.000 0.674) 0.674 2.085 ( 0.000 -0.000 0.518) 0.518 2.106 ( 0.000 0.000 -0.160) 0.160 2.144 ( 0.000 0.000 0.849) 0.849 2.251 ( 0.000 0.000 4.108) 4.108 2.261 ( 0.000 0.000 0.259) 0.259 2.357 ( 0.000 -0.000 2.580) 2.580 2.360 ( -0.000 0.000 4.766) 4.766 2.437 ( 0.000 0.000 6.040) 6.040 2.505 ( 0.000 0.000 8.329) 8.329 2.670 ( 0.000 0.000 3.436) 3.436 2.728 ( 0.000 0.000 8.212) 8.212 2.810 ( 0.000 0.000 5.444) 5.444 2.847 ( -0.000 0.000 1.179) 1.179 2.858 ( 0.000 -0.000 2.065) 2.065 2.935 ( 0.000 0.000 13.985) 13.985 2.985 ( 0.000 -0.000 -7.701) 7.701 3.017 ( 0.000 0.000 2.115) 2.115 3.144 ( 0.000 0.000 3.150) 3.150 3.229 ( 0.000 0.000 -4.130) 4.130 3.289 ( -0.000 0.000 4.541) 4.541 3.431 ( 0.000 0.000 14.296) 14.296 3.440 ( -0.000 0.000 2.594) 2.594 3.692 ( 0.000 0.000 0.238) 0.238 3.706 ( -0.000 -0.000 0.902) 0.902 3.728 ( 0.000 -0.000 -0.025) 0.025 3.859 ( 0.000 -0.000 2.128) 2.128 3.862 ( -0.000 0.000 1.700) 1.700 3.865 ( 0.000 0.000 -2.175) 2.175 3.976 ( 0.000 0.000 -9.211) 9.211 4.117 ( 0.000 -0.000 -0.852) 0.852 4.160 ( 0.000 0.000 -0.963) 0.963 4.183 ( 0.000 0.000 -1.993) 1.993 4.219 ( -0.000 0.000 1.522) 1.522 4.238 ( 0.000 0.000 3.831) 3.831 4.317 ( -0.000 0.000 -2.378) 2.378 4.518 ( 0.000 -0.000 -2.480) 2.480 4.615 ( 0.000 0.000 -4.287) 4.287 4.645 ( 0.000 0.000 -8.036) 8.036 4.657 ( 0.000 0.000 -2.550) 2.550 4.851 ( 0.000 0.000 -3.248) 3.248 4.867 ( 0.000 0.000 -5.127) 5.127 4.901 ( 0.000 -0.000 0.350) 0.350 5.021 ( 0.000 0.000 2.851) 2.851 5.042 ( 0.000 -0.000 1.853) 1.853 5.122 ( 0.000 0.000 -2.717) 2.717 5.186 ( 0.000 0.000 -3.229) 3.229 5.265 ( 0.000 0.000 -3.155) 3.155 5.294 ( 0.000 -0.000 -4.208) 4.208 5.335 ( 0.000 0.000 -6.358) 6.358 5.410 ( 0.000 -0.000 -0.650) 0.650 5.577 ( 0.000 0.000 -0.758) 0.758 5.694 ( -0.000 0.000 3.751) 3.751 5.709 ( 0.000 -0.000 2.673) 2.673 5.851 ( 0.000 0.000 5.284) 5.284 5.881 ( 0.000 0.000 4.479) 4.479 5.922 ( 0.000 0.000 5.034) 5.034 5.966 ( 0.000 -0.000 5.259) 5.259 6.057 ( 0.000 0.000 3.340) 3.340 6.099 ( 0.000 0.000 2.435) 2.435 6.394 ( 0.000 0.000 0.378) 0.378 6.410 ( -0.000 0.000 0.108) 0.108 6.574 ( 0.000 -0.000 1.866) 1.866 6.672 ( 0.000 0.000 0.594) 0.594 6.952 ( 0.000 0.000 -2.750) 2.750 7.072 ( -0.000 -0.000 -5.994) 5.994 11.616 ( 0.000 0.000 0.390) 0.390 11.637 ( 0.000 0.000 0.370) 0.370 11.686 ( 0.000 0.000 3.130) 3.130 11.701 ( 0.000 0.000 5.753) 5.753 11.990 ( 0.000 0.000 -0.715) 0.715 12.091 ( 0.000 0.000 1.136) 1.136 12.109 ( 0.000 0.000 2.416) 2.416 12.174 ( 0.000 0.000 0.515) 0.515 12.253 ( 0.000 0.000 -2.456) 2.456 12.333 ( 0.000 0.000 -2.206) 2.206 12.651 ( 0.000 0.000 -1.351) 1.351 12.726 ( 0.000 0.000 -3.217) 3.217 15.723 ( 0.000 0.000 1.440) 1.440 15.730 ( 0.000 0.000 1.562) 1.562 15.775 ( 0.000 -0.000 3.308) 3.308 15.870 ( 0.000 0.000 -0.747) 0.747 15.880 ( 0.000 0.000 -0.392) 0.392 16.026 ( 0.000 0.000 1.978) 1.978 16.054 ( 0.000 0.000 1.866) 1.866 16.100 ( 0.000 0.000 -4.439) 4.439 16.117 ( 0.000 -0.000 0.135) 0.135 16.134 ( 0.000 0.000 -1.324) 1.324 16.305 ( 0.000 0.000 -0.682) 0.682 16.407 ( 0.000 0.000 -2.646) 2.646 16.540 ( 0.000 0.000 3.094) 3.094 16.603 ( 0.000 0.000 0.679) 0.679 16.733 ( -0.000 0.000 -3.795) 3.795 16.752 ( 0.000 -0.000 -1.379) 1.379 16.808 ( 0.000 0.000 -0.558) 0.558 16.828 ( 0.000 0.000 -2.940) 2.940 26.869 ( 0.000 0.000 0.020) 0.020 26.874 ( 0.000 0.000 -0.202) 0.202 26.915 ( 0.000 0.000 0.920) 0.920 26.967 ( 0.000 0.000 -0.597) 0.597 26.971 ( 0.000 0.000 -0.193) 0.193 26.973 ( 0.000 0.000 -0.209) 0.209 29.024 ( -0.000 0.000 -1.390) 1.390 29.046 ( 0.000 -0.000 -1.712) 1.712 29.151 ( 0.000 0.000 0.578) 0.578 29.163 ( 0.000 0.000 1.064) 1.064 29.272 ( 0.000 -0.000 -4.772) 4.772 29.278 ( 0.000 0.000 -4.209) 4.209 29.457 ( 0.000 0.000 -0.313) 0.313 29.558 ( 0.000 0.000 -3.140) 3.140 29.605 ( -0.000 -0.000 3.791) 3.791 29.613 ( 0.000 0.000 2.364) 2.364 29.772 ( 0.000 0.000 0.780) 0.780 29.776 ( -0.000 -0.000 2.637) 2.637 30.093 ( 0.000 0.000 13.532) 13.532 30.164 ( 0.000 0.000 6.074) 6.074 30.169 ( -0.000 -0.000 6.837) 6.837 30.780 ( 0.000 0.000 -8.581) 8.581 30.860 ( 0.000 0.000 -0.595) 0.595 31.052 ( 0.000 0.000 -10.350) 10.350 ======================= Grid point 94 (21/32) ======================= q-point: ( 0.17 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.005 ( 4.869 7.966 16.570) 19.019 1.146 ( 4.647 8.254 15.028) 17.764 1.604 ( -2.363 -6.772 -0.849) 7.223 1.607 ( -4.644 -4.735 0.624) 6.661 1.906 ( -3.140 -3.470 0.897) 4.765 1.970 ( -0.706 -1.596 -1.463) 2.277 2.006 ( 1.849 -0.394 3.048) 3.587 2.087 ( -0.875 -4.844 -1.193) 5.065 2.111 ( -0.897 -2.620 5.132) 5.831 2.182 ( -1.383 -0.532 2.790) 3.159 2.241 ( -1.819 -2.912 0.880) 3.544 2.284 ( 1.007 0.502 6.106) 6.209 2.299 ( -1.587 5.260 10.362) 11.728 2.366 ( 3.098 7.039 16.689) 18.375 2.468 ( 3.378 -0.710 3.303) 4.777 2.555 ( -3.475 6.443 1.495) 7.471 2.576 ( 5.066 -0.787 4.848) 7.056 2.626 ( -0.449 0.139 2.957) 2.994 2.637 ( 2.557 0.573 3.255) 4.179 2.780 ( 0.017 3.710 4.624) 5.928 2.810 ( 3.934 4.865 2.728) 6.825 2.903 ( -0.185 1.087 -2.686) 2.903 3.049 ( -2.337 0.601 0.938) 2.589 3.111 ( 2.683 -3.958 2.024) 5.193 3.197 ( -0.429 2.011 5.281) 5.667 3.260 ( -2.526 -6.532 -0.486) 7.021 3.326 ( -2.814 -2.819 5.804) 7.039 3.447 ( -1.626 -1.835 1.658) 2.959 3.506 ( 1.013 1.795 -1.124) 2.348 3.654 ( 0.035 -5.166 0.065) 5.167 3.682 ( 1.107 1.590 -3.132) 3.683 3.753 ( -5.344 0.944 -0.100) 5.427 3.783 ( 2.354 3.681 1.690) 4.685 3.809 ( 4.092 1.856 -2.602) 5.192 3.975 ( -0.744 -3.262 -1.399) 3.627 4.000 ( -2.013 0.569 1.270) 2.447 4.068 ( 2.744 -0.686 1.243) 3.090 4.133 ( 0.972 -0.231 -1.120) 1.501 4.169 ( -3.344 -3.461 -4.048) 6.289 4.228 ( -3.571 2.205 -0.751) 4.263 4.267 ( 0.373 -0.263 -1.209) 1.292 4.453 ( 3.651 -3.482 -4.427) 6.712 4.508 ( -2.751 -0.121 -0.120) 2.756 4.579 ( 0.757 -0.333 -3.150) 3.257 4.595 ( -1.015 1.102 -3.196) 3.529 4.665 ( 1.437 1.022 -1.815) 2.530 4.803 ( 1.236 3.122 1.997) 3.907 4.819 ( 1.773 2.082 -0.087) 2.735 4.885 ( -0.349 0.825 -4.795) 4.878 5.004 ( 3.084 7.452 1.410) 8.187 5.026 ( 3.355 4.717 -1.664) 6.023 5.035 ( 2.453 0.558 -2.739) 3.718 5.139 ( 2.983 4.551 -0.835) 5.505 5.202 ( -4.837 1.504 -3.578) 6.201 5.264 ( 4.801 -0.544 -6.605) 8.184 5.345 ( 0.880 3.024 -3.871) 4.991 5.416 ( -1.968 -3.399 -4.736) 6.153 5.508 ( 0.978 1.923 -4.040) 4.580 5.735 ( -3.011 -3.448 3.341) 5.667 5.795 ( 0.105 -2.457 1.971) 3.152 5.867 ( -0.967 0.844 5.088) 5.248 5.929 ( 1.654 -1.855 4.073) 4.771 5.949 ( -1.617 0.020 6.536) 6.733 5.984 ( 0.794 0.535 2.954) 3.106 6.025 ( -3.869 -5.163 7.913) 10.210 6.286 ( -4.478 -8.670 4.234) 10.637 6.342 ( 0.482 1.889 -0.162) 1.956 6.430 ( -0.010 -1.548 -0.673) 1.688 6.557 ( -1.028 -1.259 3.831) 4.162 6.719 ( -0.170 6.188 2.997) 6.878 6.772 ( 4.530 1.240 -0.921) 4.787 7.210 ( -3.271 -5.054 -10.558) 12.154 11.617 ( -0.506 -0.813 0.502) 1.081 11.651 ( -0.041 -0.600 -0.170) 0.625 11.673 ( 0.227 1.139 2.698) 2.938 11.689 ( 0.600 0.666 4.536) 4.624 11.900 ( 2.817 5.002 3.695) 6.827 12.123 ( -1.333 -3.104 2.243) 4.055 12.154 ( -1.896 -0.677 1.855) 2.738 12.191 ( 0.516 -1.468 1.992) 2.528 12.312 ( -2.574 -3.986 -5.176) 7.022 12.364 ( -1.610 -2.682 -3.719) 4.859 12.579 ( 2.974 5.105 -0.896) 5.976 12.709 ( 0.978 1.665 -3.957) 4.403 15.733 ( -0.014 -0.381 1.521) 1.568 15.753 ( -0.139 0.489 2.164) 2.223 15.767 ( -1.116 -2.443 1.882) 3.280 15.880 ( -0.215 -0.075 -0.674) 0.711 15.923 ( -1.572 -2.731 0.225) 3.159 16.025 ( 0.225 0.608 1.320) 1.470 16.051 ( -0.492 -0.517 1.257) 1.445 16.081 ( 0.427 -0.153 -2.973) 3.008 16.134 ( 0.144 0.168 -1.573) 1.589 16.156 ( -0.286 -0.315 -2.671) 2.705 16.275 ( -0.565 -0.827 3.040) 3.201 16.473 ( -1.873 -3.202 -2.306) 4.368 16.535 ( 0.103 0.293 2.794) 2.811 16.621 ( 0.583 0.450 -0.181) 0.758 16.678 ( -0.238 -0.557 -1.681) 1.787 16.757 ( 0.045 2.753 -0.074) 2.755 16.772 ( 2.367 1.896 -3.991) 5.012 16.802 ( 1.326 2.318 -1.826) 3.235 26.878 ( -0.361 -0.630 -0.052) 0.728 26.883 ( -0.376 -0.647 -0.122) 0.758 26.915 ( -0.006 -0.008 0.699) 0.699 26.959 ( 0.280 0.479 -0.499) 0.747 26.960 ( 0.441 0.803 -0.272) 0.956 26.966 ( 0.336 0.545 -0.351) 0.730 29.019 ( -0.855 -1.459 -0.792) 1.867 29.089 ( 1.271 -0.931 -1.894) 2.464 29.102 ( -0.574 2.661 0.267) 2.735 29.185 ( 0.223 -0.037 0.183) 0.291 29.243 ( 0.888 1.285 -3.044) 3.422 29.275 ( 1.076 1.913 -3.909) 4.483 29.447 ( 0.512 1.066 -0.309) 1.222 29.460 ( 0.728 1.789 0.117) 1.935 29.541 ( 3.567 2.975 -2.766) 5.406 29.552 ( 1.528 5.142 -2.683) 5.998 29.825 ( -3.503 -5.926 4.242) 8.086 29.929 ( -2.511 -4.440 7.315) 8.918 30.057 ( 0.860 1.638 12.359) 12.496 30.182 ( -0.783 -1.610 7.570) 7.779 30.231 ( -2.294 -3.897 4.906) 6.672 30.583 ( 4.773 8.407 -2.324) 9.943 31.027 ( -0.755 -2.792 -8.851) 9.312 31.045 ( -2.368 -2.696 -7.752) 8.542 ======================= Grid point 95 (22/32) ======================= q-point: ( 0.33 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.227 ( 8.270 9.824 9.815) 16.163 1.302 ( 4.854 7.983 7.373) 11.902 1.471 ( -7.171 -1.486 3.946) 8.318 1.523 ( -1.387 -6.235 -0.221) 6.392 1.755 ( -6.927 -4.812 2.261) 8.732 1.922 ( 1.855 -10.174 0.848) 10.376 2.014 ( -2.294 -0.285 -3.440) 4.145 2.054 ( 1.629 1.416 4.084) 4.619 2.094 ( 1.713 0.029 1.674) 2.395 2.140 ( -1.717 -0.300 0.046) 1.744 2.210 ( 1.018 -3.837 -0.286) 3.980 2.261 ( -0.705 -4.314 3.283) 5.467 2.364 ( 2.165 7.200 3.801) 8.424 2.455 ( -3.380 5.081 7.194) 9.434 2.494 ( -5.629 4.293 2.835) 7.626 2.516 ( 1.331 2.455 6.902) 7.446 2.631 ( 2.686 -3.205 3.596) 5.514 2.692 ( 4.029 -4.235 5.089) 7.750 2.741 ( 6.165 5.534 5.166) 9.763 2.825 ( 1.674 4.374 6.312) 7.860 2.911 ( 0.756 6.315 5.607) 8.479 2.932 ( 1.918 2.297 1.693) 3.438 3.011 ( -0.977 -0.985 1.173) 1.817 3.044 ( -6.946 -2.633 -6.335) 9.763 3.163 ( 1.767 -4.951 -2.307) 5.740 3.218 ( -4.229 -0.997 9.761) 10.684 3.313 ( 3.906 1.064 8.594) 9.499 3.375 ( -2.348 -3.035 7.935) 8.813 3.505 ( -3.972 1.880 2.412) 5.012 3.611 ( 2.752 -7.950 0.786) 8.450 3.694 ( 0.525 -0.222 0.118) 0.582 3.717 ( 0.851 2.317 -2.201) 3.307 3.844 ( 0.747 0.743 2.361) 2.585 3.883 ( 1.015 1.410 -2.527) 3.067 3.903 ( -2.438 -0.568 -2.339) 3.426 3.971 ( -0.518 -3.047 -1.985) 3.673 4.100 ( 0.080 -1.821 -2.151) 2.819 4.125 ( 1.795 -2.915 -4.320) 5.512 4.152 ( 1.583 2.037 2.978) 3.940 4.180 ( -0.792 -1.561 -1.215) 2.131 4.283 ( -0.520 3.174 3.123) 4.483 4.399 ( -5.127 1.242 -2.133) 5.690 4.527 ( 0.941 0.130 -0.746) 1.208 4.577 ( 0.543 -2.404 -4.162) 4.837 4.609 ( 3.035 -1.626 -7.079) 7.872 4.689 ( -1.233 2.523 -2.888) 4.028 4.825 ( 0.810 0.007 -2.239) 2.381 4.861 ( 1.236 -1.036 -2.262) 2.778 4.925 ( 0.639 6.223 -1.523) 6.439 5.030 ( -0.149 0.787 2.905) 3.014 5.094 ( -0.551 1.444 1.498) 2.153 5.136 ( -0.934 4.337 -3.166) 5.451 5.160 ( 2.880 1.043 -4.998) 5.862 5.251 ( 3.393 4.623 -2.322) 6.187 5.298 ( -0.391 -0.904 -4.342) 4.453 5.357 ( -2.522 -1.065 -6.310) 6.878 5.387 ( 2.874 1.047 -0.909) 3.191 5.571 ( 1.625 1.932 -1.352) 2.863 5.634 ( -0.987 -5.605 3.076) 6.469 5.748 ( -2.632 -2.621 1.227) 3.912 5.856 ( -1.055 -1.552 6.672) 6.931 5.878 ( 1.230 -1.140 5.204) 5.468 5.919 ( -3.454 -3.386 4.127) 6.358 5.995 ( -0.186 2.538 5.785) 6.320 6.005 ( 2.087 0.028 1.417) 2.523 6.123 ( -3.476 -5.588 3.986) 7.694 6.385 ( 1.240 3.080 1.524) 3.653 6.458 ( -1.118 2.376 -0.876) 2.768 6.527 ( 1.135 -3.428 3.445) 4.991 6.746 ( -2.889 7.302 -0.480) 7.868 6.904 ( 7.569 2.018 -2.076) 8.104 7.074 ( -5.138 -7.329 -6.737) 11.203 11.604 ( 0.092 -1.056 0.105) 1.066 11.643 ( -0.271 -0.310 -0.532) 0.673 11.684 ( 0.142 0.519 4.245) 4.279 11.700 ( 0.250 -0.035 5.664) 5.670 11.998 ( 2.145 4.969 -0.510) 5.437 12.086 ( -0.151 -1.077 2.247) 2.496 12.129 ( -1.672 0.497 1.125) 2.076 12.189 ( -0.828 -0.060 1.863) 2.040 12.234 ( -0.511 -3.654 -3.460) 5.059 12.313 ( -0.499 -3.366 -2.136) 4.017 12.659 ( 1.330 3.335 -1.601) 3.931 12.726 ( 0.045 0.066 -3.268) 3.269 15.730 ( -0.296 0.121 1.543) 1.576 15.734 ( -0.588 -0.239 1.694) 1.809 15.768 ( 0.626 0.134 2.958) 3.027 15.874 ( -0.505 -0.136 -0.508) 0.729 15.883 ( -0.669 -0.901 -0.325) 1.168 16.030 ( -0.114 0.269 2.079) 2.099 16.045 ( 0.238 -0.155 1.012) 1.051 16.094 ( 1.410 0.041 -2.731) 3.074 16.119 ( -1.940 -1.994 -0.871) 2.915 16.137 ( -0.069 0.156 -1.233) 1.245 16.299 ( 1.563 2.054 -0.863) 2.721 16.408 ( -1.797 -2.995 -2.590) 4.348 16.545 ( 0.106 0.939 2.993) 3.138 16.618 ( -1.186 0.674 0.333) 1.405 16.680 ( 1.934 -2.648 -1.490) 3.601 16.784 ( -0.027 2.473 -1.205) 2.751 16.812 ( 0.529 1.348 -3.573) 3.855 16.825 ( 0.272 0.054 -1.995) 2.015 26.869 ( -0.188 -0.218 -0.027) 0.289 26.873 ( -0.107 -0.367 -0.155) 0.412 26.914 ( 0.002 -0.028 0.921) 0.922 26.966 ( 0.143 0.140 -0.564) 0.599 26.972 ( 0.164 0.373 -0.188) 0.448 26.974 ( 0.108 0.263 -0.249) 0.378 29.000 ( 0.240 -1.500 -1.110) 1.882 29.079 ( -1.125 1.002 -3.118) 3.463 29.136 ( 1.282 0.923 1.275) 2.030 29.173 ( -0.746 -0.731 1.250) 1.629 29.273 ( 0.437 1.698 -4.462) 4.794 29.298 ( -0.338 1.463 -5.006) 5.227 29.463 ( -0.336 1.389 0.753) 1.615 29.512 ( 4.449 1.193 1.431) 4.823 29.603 ( -0.097 2.324 -0.711) 2.432 29.626 ( 1.021 -0.797 0.893) 1.574 29.731 ( 0.616 -0.865 0.587) 1.213 29.823 ( -4.739 -4.561 3.211) 7.319 30.086 ( 0.951 0.489 13.370) 13.412 30.160 ( -0.499 -0.417 7.896) 7.923 30.179 ( -1.021 -1.342 5.967) 6.201 30.748 ( 5.758 7.237 -5.512) 10.766 30.929 ( -7.097 -1.961 -5.323) 9.085 31.013 ( 1.952 -4.378 -8.803) 10.023 ======================= Grid point 96 (23/32) ======================= q-point: (-0.50 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.219 ( -13.094 -1.618 11.287) 17.362 1.305 ( -9.036 -0.720 5.808) 10.765 1.459 ( 6.654 3.853 4.555) 8.937 1.544 ( 4.181 -0.441 -2.254) 4.770 1.775 ( 9.770 5.738 5.875) 12.763 1.880 ( 5.034 -8.641 0.316) 10.005 1.997 ( -1.583 2.070 -2.707) 3.757 2.068 ( 0.165 0.526 2.670) 2.726 2.095 ( -0.301 -1.933 0.685) 2.073 2.175 ( 0.826 1.239 0.875) 1.728 2.205 ( 2.496 -1.485 -2.154) 3.616 2.227 ( 3.493 -3.175 3.992) 6.182 2.384 ( -4.303 0.210 4.099) 5.947 2.442 ( -3.230 6.251 5.319) 8.820 2.500 ( -1.559 6.069 7.044) 9.428 2.581 ( -0.022 5.302 4.957) 7.258 2.599 ( -0.887 -5.123 3.396) 6.210 2.654 ( 0.490 -7.769 4.497) 8.990 2.730 ( -7.449 -2.112 5.561) 9.533 2.854 ( -4.239 -0.895 4.194) 6.030 2.918 ( -5.647 0.558 6.456) 8.595 2.947 ( -2.334 0.577 0.379) 2.434 3.006 ( 3.610 2.011 0.413) 4.153 3.044 ( 1.578 4.209 2.426) 5.108 3.133 ( 5.408 -2.561 -0.817) 6.039 3.239 ( 1.857 1.143 3.644) 4.247 3.271 ( -0.940 -0.842 6.192) 6.319 3.414 ( 2.182 -1.330 9.732) 10.062 3.490 ( 1.133 4.382 2.282) 5.068 3.596 ( 2.543 -4.234 1.397) 5.132 3.702 ( 0.424 -2.059 -2.586) 3.333 3.766 ( 1.323 -1.611 0.175) 2.092 3.838 ( 0.022 -0.234 -1.579) 1.596 3.853 ( -3.878 1.381 0.234) 4.123 3.887 ( 1.296 2.211 0.738) 2.667 3.977 ( 1.655 -0.886 -4.331) 4.720 4.095 ( 0.369 -0.807 -3.188) 3.309 4.118 ( 1.854 -2.393 -1.296) 3.293 4.160 ( -1.216 -0.628 1.298) 1.887 4.222 ( 5.735 -3.534 -1.443) 6.889 4.274 ( -3.740 3.317 1.150) 5.129 4.383 ( -0.755 6.291 1.734) 6.569 4.519 ( -1.155 -0.481 -4.169) 4.353 4.572 ( 1.929 -3.002 -1.907) 4.046 4.622 ( 0.727 -2.767 -7.177) 7.726 4.677 ( -2.481 2.964 -3.623) 5.298 4.833 ( 0.080 -1.083 -1.294) 1.689 4.857 ( -0.331 -0.875 -2.894) 3.041 4.973 ( -7.496 0.285 -1.105) 7.582 4.996 ( 0.939 3.592 -0.570) 3.756 5.040 ( -1.111 -0.349 3.360) 3.556 5.161 ( -4.735 1.969 -2.840) 5.862 5.206 ( -1.112 2.003 -5.765) 6.204 5.233 ( -1.474 -3.886 -1.901) 4.571 5.297 ( -1.409 -0.509 -3.245) 3.574 5.338 ( 0.255 2.052 -4.939) 5.354 5.397 ( -1.231 -1.436 -2.028) 2.773 5.569 ( -1.656 -0.372 -1.019) 1.980 5.650 ( 5.540 -2.966 2.556) 6.784 5.740 ( 2.891 1.753 1.732) 3.799 5.849 ( 1.569 0.295 5.824) 6.039 5.870 ( 1.382 -0.639 4.686) 4.927 5.923 ( 2.995 -0.002 5.066) 5.886 5.987 ( -1.835 1.158 4.390) 4.897 6.035 ( -0.770 -2.080 3.208) 3.900 6.109 ( 6.837 1.059 3.607) 7.802 6.401 ( -3.189 -0.768 1.148) 3.475 6.430 ( -1.659 3.039 0.526) 3.502 6.539 ( 2.403 -2.312 2.181) 3.984 6.767 ( -3.644 7.752 -0.401) 8.575 6.873 ( -6.196 -6.621 -1.773) 9.240 7.087 ( 8.502 0.191 -6.867) 10.930 11.604 ( 0.900 -0.628 0.084) 1.100 11.641 ( 0.233 0.148 -0.430) 0.511 11.687 ( -0.266 0.094 3.926) 3.936 11.697 ( -0.258 -0.220 5.872) 5.882 11.998 ( -5.169 0.629 -0.390) 5.222 12.090 ( 0.594 -0.893 2.853) 3.047 12.140 ( 1.332 3.754 0.306) 3.995 12.160 ( 0.112 -1.298 0.846) 1.554 12.248 ( 3.015 -0.930 -2.285) 3.895 12.312 ( 3.274 -1.320 -2.178) 4.148 12.659 ( -3.569 0.518 -1.627) 3.957 12.726 ( -0.092 0.001 -3.228) 3.229 15.727 ( -0.086 0.360 1.521) 1.566 15.736 ( 0.606 0.376 1.650) 1.797 15.769 ( -0.453 -0.494 3.031) 3.104 15.876 ( 0.546 0.374 -0.601) 0.893 15.882 ( 1.062 0.088 -0.296) 1.106 16.037 ( 0.552 0.179 2.144) 2.221 16.042 ( -0.556 -0.251 1.520) 1.638 16.082 ( -0.548 -0.629 -2.876) 2.995 16.127 ( 2.331 0.127 -1.269) 2.657 16.137 ( -0.186 0.179 -1.251) 1.277 16.300 ( -2.507 -0.346 -0.830) 2.664 16.408 ( 3.507 0.057 -2.598) 4.364 16.546 ( -0.814 0.356 3.012) 3.140 16.615 ( -0.175 1.324 0.380) 1.389 16.680 ( 1.251 -2.826 -1.362) 3.377 16.792 ( -1.506 1.287 -2.222) 2.977 16.805 ( -1.735 0.044 -2.290) 2.873 16.827 ( -0.332 -0.159 -2.442) 2.469 26.869 ( 0.279 0.053 -0.029) 0.286 26.873 ( 0.375 -0.090 -0.154) 0.416 26.914 ( 0.024 -0.016 0.920) 0.921 26.966 ( -0.182 -0.060 -0.570) 0.601 26.972 ( -0.401 0.040 -0.198) 0.449 26.974 ( -0.298 0.049 -0.230) 0.380 29.000 ( 1.172 -0.956 -1.150) 1.899 29.077 ( -0.528 1.464 -2.742) 3.153 29.141 ( -1.064 -0.872 0.912) 1.650 29.170 ( 0.926 0.489 1.218) 1.606 29.274 ( -1.805 0.494 -4.540) 4.910 29.297 ( -1.099 1.033 -4.826) 5.056 29.463 ( -0.998 0.831 0.671) 1.462 29.524 ( -3.354 -4.297 2.316) 5.922 29.580 ( -1.262 2.209 -1.950) 3.206 29.637 ( -0.581 -1.059 1.501) 1.926 29.731 ( 0.733 -0.842 0.435) 1.198 29.826 ( 6.241 1.674 3.141) 7.185 30.084 ( -0.898 -0.480 13.417) 13.456 30.164 ( 0.074 -0.069 6.845) 6.846 30.176 ( 2.141 0.437 6.988) 7.322 30.751 ( -9.205 -1.496 -5.671) 10.915 30.924 ( 5.134 5.027 -5.060) 8.788 31.017 ( 3.010 -3.620 -8.916) 10.082 ======================= Grid point 101 (24/32) ======================= q-point: ( 0.33 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.387 ( -2.528 -5.055 5.364) 7.792 1.387 ( 2.527 5.055 5.364) 7.792 1.393 ( 0.000 0.000 4.772) 4.772 1.529 ( -0.000 -0.000 -1.953) 1.953 1.716 ( -1.037 -2.074 4.035) 4.654 1.716 ( 1.037 2.074 4.035) 4.654 2.071 ( -1.475 -2.949 -1.415) 3.588 2.071 ( 1.475 2.949 -1.415) 3.588 2.088 ( -0.000 -0.000 3.846) 3.846 2.151 ( -0.000 0.000 -1.339) 1.339 2.168 ( -0.525 -1.050 2.794) 3.030 2.168 ( 0.525 1.050 2.794) 3.030 2.471 ( 0.000 -0.000 2.976) 2.976 2.526 ( -1.827 -3.654 2.351) 4.713 2.526 ( 1.827 3.654 2.351) 4.713 2.540 ( 0.000 -0.000 8.092) 8.092 2.610 ( -1.310 -2.619 3.836) 4.826 2.610 ( 1.310 2.619 3.836) 4.826 2.829 ( -0.000 -0.000 -0.271) 0.271 2.886 ( -0.538 -1.075 6.033) 6.151 2.886 ( 0.538 1.075 6.033) 6.151 2.985 ( 0.000 -0.000 -4.682) 4.682 3.042 ( -1.062 -2.123 -1.523) 2.820 3.042 ( 1.062 2.123 -1.523) 2.820 3.065 ( 0.000 0.000 10.421) 10.421 3.268 ( -2.750 -5.500 11.672) 13.193 3.268 ( 2.750 5.500 11.672) 13.193 3.326 ( -0.000 -0.000 7.078) 7.078 3.537 ( -0.500 -1.000 1.079) 1.554 3.537 ( 0.500 1.000 1.079) 1.554 3.671 ( 0.000 -0.000 -1.929) 1.929 3.797 ( -2.023 -4.045 -1.235) 4.688 3.797 ( 2.023 4.045 -1.235) 4.688 3.873 ( -0.000 -0.000 -4.675) 4.675 3.933 ( -1.436 -2.872 1.434) 3.516 3.933 ( 1.436 2.872 1.434) 3.516 4.085 ( -0.228 -0.457 -3.622) 3.658 4.085 ( 0.228 0.457 -3.622) 3.658 4.150 ( 0.000 -0.000 -1.734) 1.734 4.170 ( -0.000 -0.000 1.046) 1.046 4.372 ( -2.064 -4.128 2.822) 5.409 4.372 ( 2.064 4.128 2.822) 5.409 4.538 ( -0.000 -0.000 -3.173) 3.173 4.568 ( -0.968 -1.935 -5.580) 5.985 4.568 ( 0.968 1.935 -5.580) 5.985 4.714 ( -0.000 -0.000 -3.688) 3.688 4.836 ( -0.496 -0.991 -2.806) 3.017 4.836 ( 0.496 0.991 -2.806) 3.017 5.011 ( 0.000 -0.000 2.318) 2.318 5.066 ( -0.000 0.000 4.340) 4.340 5.100 ( -2.211 -4.422 -2.756) 5.661 5.100 ( 2.211 4.422 -2.756) 5.661 5.244 ( -0.000 -0.000 -3.480) 3.480 5.302 ( -1.690 -3.380 -6.806) 7.785 5.302 ( 1.690 3.380 -6.806) 7.785 5.309 ( -0.000 -0.000 -1.490) 1.490 5.463 ( -3.036 -6.072 2.978) 7.413 5.463 ( 3.036 6.072 2.978) 7.413 5.676 ( -2.032 -4.065 -1.777) 4.880 5.676 ( 2.032 4.065 -1.777) 4.880 5.859 ( -0.842 -1.684 4.622) 4.991 5.859 ( 0.842 1.684 4.622) 4.991 5.867 ( -0.000 -0.000 6.005) 6.005 6.007 ( -0.000 -0.000 1.243) 1.243 6.047 ( -1.199 -2.398 4.895) 5.581 6.047 ( 1.199 2.398 4.895) 5.581 6.448 ( 0.000 -0.000 5.515) 5.515 6.473 ( -0.480 -0.960 0.115) 1.080 6.473 ( 0.480 0.960 0.115) 1.080 6.901 ( -1.785 -3.570 -1.933) 4.434 6.901 ( 1.785 3.570 -1.933) 4.434 6.941 ( -0.000 0.000 -6.245) 6.245 11.592 ( -0.000 -0.000 -0.241) 0.241 11.638 ( -0.000 -0.000 -1.112) 1.112 11.694 ( -0.196 -0.391 5.536) 5.553 11.694 ( 0.196 0.391 5.536) 5.553 12.078 ( -0.000 0.000 3.467) 3.467 12.091 ( -1.876 -3.753 -2.250) 4.761 12.091 ( 1.876 3.753 -2.250) 4.761 12.201 ( -0.727 -1.454 1.322) 2.096 12.201 ( 0.727 1.454 1.322) 2.096 12.261 ( -0.000 -0.000 -2.433) 2.433 12.710 ( -0.823 -1.646 -2.575) 3.165 12.710 ( 0.823 1.646 -2.575) 3.165 15.733 ( -0.074 -0.148 1.637) 1.646 15.733 ( 0.074 0.148 1.637) 1.646 15.769 ( 0.000 -0.000 3.246) 3.246 15.874 ( -0.103 -0.206 -0.543) 0.590 15.874 ( 0.103 0.206 -0.543) 0.590 16.022 ( -0.000 -0.000 2.319) 2.319 16.074 ( -0.888 -1.776 1.428) 2.446 16.074 ( 0.888 1.776 1.428) 2.446 16.096 ( 0.000 0.000 -5.042) 5.042 16.139 ( -0.000 -0.000 -1.202) 1.202 16.349 ( -1.390 -2.779 -2.248) 3.835 16.349 ( 1.390 2.779 -2.248) 3.835 16.557 ( -0.000 -0.000 3.016) 3.016 16.638 ( -0.763 -1.526 -0.201) 1.718 16.638 ( 0.763 1.526 -0.201) 1.718 16.816 ( -0.414 -0.829 -1.013) 1.373 16.816 ( 0.414 0.829 -1.013) 1.373 16.826 ( -0.000 0.000 -5.504) 5.504 26.868 ( -0.052 -0.104 -0.087) 0.145 26.868 ( 0.052 0.104 -0.087) 0.145 26.914 ( -0.000 -0.000 0.990) 0.990 26.967 ( -0.000 -0.000 -0.556) 0.556 26.976 ( -0.028 -0.056 -0.204) 0.213 26.976 ( 0.028 0.056 -0.204) 0.213 28.986 ( -0.000 -0.000 -1.186) 1.186 29.085 ( -0.000 -0.000 -4.080) 4.080 29.156 ( -0.430 -0.860 1.663) 1.920 29.156 ( 0.430 0.860 1.663) 1.920 29.305 ( -0.393 -0.786 -5.375) 5.446 29.305 ( 0.393 0.786 -5.375) 5.446 29.512 ( -1.334 -2.668 2.216) 3.716 29.512 ( 1.334 2.668 2.216) 3.716 29.551 ( -0.000 0.000 3.861) 3.861 29.670 ( -0.000 -0.000 -1.608) 1.608 29.747 ( -1.007 -2.014 -0.035) 2.252 29.747 ( 1.007 2.014 -0.035) 2.252 30.090 ( -0.000 -0.000 14.015) 14.015 30.162 ( -0.158 -0.316 7.313) 7.322 30.162 ( 0.158 0.316 7.313) 7.322 30.860 ( -0.000 -0.000 -11.783) 11.783 30.920 ( -1.453 -2.905 -4.063) 5.202 30.920 ( 1.453 2.905 -4.063) 5.202 ======================= Grid point 129 (25/32) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.370 ( 0.000 -0.000 19.462) 19.462 1.370 ( 0.000 0.000 19.462) 19.462 1.664 ( -0.000 -0.000 -11.337) 11.337 1.664 ( 0.000 0.000 -11.337) 11.337 1.944 ( 0.000 0.000 2.766) 2.766 1.944 ( 0.000 0.000 2.766) 2.766 2.006 ( -0.000 -0.000 -4.135) 4.135 2.006 ( 0.000 0.000 -4.135) 4.135 2.363 ( 0.000 0.000 4.106) 4.106 2.386 ( -0.000 0.000 9.905) 9.905 2.386 ( -0.000 -0.000 9.905) 9.905 2.405 ( 0.000 -0.000 1.065) 1.065 2.477 ( 0.000 0.000 0.427) 0.427 2.477 ( 0.000 -0.000 0.427) 0.427 2.583 ( 0.000 0.000 -0.611) 0.611 2.583 ( 0.000 -0.000 -0.611) 0.611 2.589 ( 0.000 0.000 17.583) 17.583 2.627 ( 0.000 0.000 -5.729) 5.729 2.627 ( 0.000 0.000 -5.729) 5.729 2.638 ( -0.000 0.000 1.023) 1.023 2.684 ( 0.000 0.000 11.996) 11.996 2.908 ( 0.000 0.000 -1.822) 1.822 3.110 ( 0.000 -0.000 2.608) 2.608 3.270 ( -0.000 0.000 9.202) 9.202 3.270 ( -0.000 -0.000 9.202) 9.202 3.298 ( -0.000 0.000 -11.380) 11.380 3.424 ( -0.000 0.000 -5.767) 5.767 3.424 ( 0.000 0.000 -5.767) 5.767 3.521 ( 0.000 0.000 5.269) 5.269 3.556 ( 0.000 0.000 0.731) 0.731 3.639 ( -0.000 -0.000 -1.071) 1.071 3.639 ( -0.000 0.000 -1.071) 1.071 3.657 ( -0.000 0.000 -4.004) 4.004 3.657 ( 0.000 -0.000 -4.004) 4.004 3.957 ( -0.000 0.000 3.313) 3.313 4.028 ( 0.000 0.000 -6.434) 6.434 4.167 ( 0.000 -0.000 0.972) 0.972 4.167 ( 0.000 0.000 0.972) 0.972 4.182 ( -0.000 0.000 -0.290) 0.290 4.182 ( 0.000 -0.000 -0.290) 0.290 4.275 ( 0.000 0.000 -3.423) 3.423 4.281 ( 0.000 0.000 -4.597) 4.597 4.572 ( 0.000 0.000 3.056) 3.056 4.572 ( 0.000 0.000 3.056) 3.056 4.623 ( 0.000 0.000 -2.133) 2.133 4.623 ( 0.000 0.000 -2.133) 2.133 4.782 ( -0.000 0.000 5.546) 5.546 4.837 ( 0.000 0.000 5.058) 5.058 4.837 ( -0.000 -0.000 5.058) 5.058 4.874 ( -0.000 0.000 -4.644) 4.644 4.916 ( -0.000 0.000 0.173) 0.173 4.925 ( 0.000 0.000 -4.196) 4.196 4.925 ( 0.000 0.000 -4.196) 4.196 5.009 ( -0.000 0.000 -8.984) 8.984 5.297 ( 0.000 0.000 4.170) 4.170 5.297 ( 0.000 0.000 4.170) 4.170 5.394 ( 0.000 -0.000 -5.777) 5.777 5.394 ( -0.000 0.000 -5.777) 5.777 5.885 ( 0.000 0.000 2.064) 2.064 5.894 ( 0.000 0.000 1.030) 1.030 5.925 ( -0.000 -0.000 2.699) 2.699 5.925 ( 0.000 0.000 2.699) 2.699 5.956 ( -0.000 -0.000 -0.635) 0.635 5.956 ( 0.000 0.000 -0.635) 0.635 6.263 ( 0.000 0.000 0.543) 0.543 6.272 ( -0.000 0.000 -0.727) 0.727 6.629 ( 0.000 0.000 17.833) 17.833 6.658 ( 0.000 0.000 3.753) 3.753 6.658 ( 0.000 -0.000 3.753) 3.753 6.711 ( 0.000 0.000 -1.844) 1.844 6.711 ( 0.000 -0.000 -1.844) 1.844 6.972 ( -0.000 0.000 -18.047) 18.047 11.650 ( 0.000 0.000 0.804) 0.804 11.650 ( 0.000 0.000 0.804) 0.804 11.661 ( 0.000 -0.000 -0.290) 0.290 11.661 ( 0.000 -0.000 -0.290) 0.290 12.032 ( 0.000 0.000 12.598) 12.598 12.254 ( 0.000 -0.000 3.068) 3.068 12.254 ( -0.000 0.000 3.068) 3.068 12.254 ( 0.000 0.000 -10.419) 10.419 12.318 ( 0.000 -0.000 -3.652) 3.652 12.318 ( 0.000 0.000 -3.652) 3.652 12.409 ( 0.000 0.000 6.114) 6.114 12.535 ( 0.000 0.000 -6.721) 6.721 15.788 ( 0.000 0.000 3.164) 3.164 15.788 ( 0.000 0.000 3.164) 3.164 15.848 ( 0.000 0.000 -2.837) 2.837 15.848 ( -0.000 -0.000 -2.837) 2.837 16.041 ( 0.000 0.000 1.337) 1.337 16.041 ( 0.000 -0.000 1.337) 1.337 16.044 ( 0.000 -0.000 0.692) 0.692 16.061 ( -0.000 0.000 -1.186) 1.186 16.073 ( 0.000 0.000 -2.242) 2.242 16.073 ( 0.000 0.000 -2.242) 2.242 16.461 ( 0.000 0.000 3.069) 3.069 16.510 ( -0.000 -0.000 -2.169) 2.169 16.603 ( 0.000 0.000 2.640) 2.640 16.603 ( -0.000 -0.000 2.640) 2.640 16.655 ( -0.000 0.000 -2.840) 2.840 16.655 ( 0.000 0.000 -2.840) 2.840 16.677 ( 0.000 -0.000 0.687) 0.687 16.689 ( 0.000 0.000 -0.628) 0.628 26.905 ( 0.000 -0.000 0.172) 0.172 26.909 ( 0.000 0.000 -0.240) 0.240 26.923 ( 0.000 0.000 0.596) 0.596 26.923 ( 0.000 0.000 0.596) 0.596 26.935 ( 0.000 -0.000 -0.713) 0.713 26.935 ( -0.000 0.000 -0.713) 0.713 29.063 ( 0.000 -0.000 0.759) 0.759 29.063 ( 0.000 0.000 0.759) 0.759 29.082 ( 0.000 -0.000 -1.114) 1.114 29.082 ( 0.000 -0.000 -1.114) 1.114 29.205 ( 0.000 0.000 0.857) 0.857 29.236 ( -0.000 -0.000 -1.858) 1.858 29.405 ( 0.000 -0.000 -0.986) 0.986 29.405 ( 0.000 -0.000 -0.986) 0.986 29.407 ( 0.000 -0.000 -1.211) 1.211 29.407 ( 0.000 0.000 -1.211) 1.211 30.102 ( 0.000 0.000 9.561) 9.561 30.217 ( -0.000 0.000 8.960) 8.960 30.217 ( -0.000 0.000 8.960) 8.960 30.254 ( -0.000 -0.000 -4.297) 4.297 30.339 ( 0.000 -0.000 -4.016) 4.016 30.339 ( 0.000 0.000 -4.016) 4.016 30.945 ( 0.000 -0.000 -1.685) 1.685 30.993 ( 0.000 0.000 -5.081) 5.081 ======================= Grid point 130 (26/32) ======================= q-point: ( 0.17 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.324 ( -2.666 -1.485 18.194) 18.448 1.387 ( 1.466 0.776 16.987) 17.068 1.596 ( -5.044 -2.561 -10.238) 11.697 1.630 ( -2.428 -1.783 -8.230) 8.764 1.945 ( -0.741 -0.806 1.116) 1.563 1.971 ( 1.833 1.212 2.108) 3.046 1.986 ( -1.416 -0.947 -2.724) 3.213 2.029 ( 1.592 1.311 -3.779) 4.305 2.278 ( -4.867 -4.370 3.127) 7.250 2.313 ( -7.502 -4.354 0.211) 8.677 2.337 ( -5.742 2.355 6.328) 8.864 2.393 ( 3.009 -3.977 5.988) 7.792 2.427 ( -5.010 -0.468 -2.028) 5.425 2.467 ( -1.394 -1.956 -0.358) 2.428 2.562 ( 0.615 -1.126 4.953) 5.117 2.613 ( -0.848 3.964 1.122) 4.206 2.641 ( 2.761 1.911 1.641) 3.737 2.657 ( 2.547 -2.388 -0.806) 3.583 2.688 ( 2.839 2.318 -0.992) 3.797 2.714 ( 3.122 1.966 -3.305) 4.953 2.742 ( 10.851 6.356 21.817) 25.182 2.910 ( -0.128 0.104 0.526) 0.551 3.063 ( -2.073 -1.609 2.889) 3.903 3.252 ( -1.444 -0.116 5.697) 5.879 3.278 ( 0.348 -0.598 -9.137) 9.163 3.309 ( 0.761 -0.450 8.838) 8.882 3.377 ( -3.953 -0.846 -1.944) 4.486 3.476 ( 2.394 1.049 -4.339) 5.066 3.499 ( -1.541 -0.710 5.582) 5.835 3.602 ( 4.119 2.120 -2.232) 5.142 3.644 ( -0.564 -0.198 -5.188) 5.223 3.667 ( 1.771 2.573 -2.355) 3.912 3.692 ( 3.884 2.303 -1.971) 4.926 3.706 ( 4.704 1.158 -2.645) 5.520 4.018 ( -0.446 -0.722 1.135) 1.418 4.024 ( 3.385 2.035 2.325) 4.583 4.117 ( -2.440 -1.594 -0.575) 2.970 4.124 ( -3.995 -0.833 -0.842) 4.166 4.167 ( -0.683 0.170 0.507) 0.868 4.194 ( 1.143 -0.923 -1.891) 2.394 4.247 ( -1.208 -1.167 -0.286) 1.704 4.299 ( 0.205 0.654 -5.837) 5.877 4.566 ( -0.818 -0.202 2.824) 2.947 4.578 ( 0.609 -0.139 1.164) 1.321 4.597 ( -1.591 -1.107 -0.841) 2.113 4.617 ( -1.257 -0.120 -2.241) 2.572 4.815 ( -1.451 -0.871 0.955) 1.943 4.825 ( -2.854 -1.475 -2.034) 3.802 4.846 ( 1.913 0.521 4.241) 4.681 4.880 ( 6.247 3.523 2.440) 7.576 4.942 ( 4.182 2.246 -2.436) 5.335 4.949 ( 2.507 2.049 -3.318) 4.636 5.027 ( 4.537 2.838 -1.874) 5.670 5.061 ( 4.886 2.602 -5.831) 8.040 5.272 ( -2.080 -1.210 3.755) 4.460 5.308 ( 0.961 0.457 3.523) 3.680 5.367 ( -2.162 -1.221 -5.497) 6.032 5.398 ( 0.666 0.406 -5.337) 5.394 5.837 ( -2.475 -1.731 1.954) 3.597 5.852 ( -2.772 -1.296 0.473) 3.097 5.932 ( 0.914 -0.071 2.497) 2.660 5.957 ( -0.266 1.455 0.291) 1.507 5.982 ( 3.429 0.853 1.734) 3.936 5.995 ( 2.141 1.320 0.557) 2.577 6.283 ( 1.471 0.848 2.009) 2.631 6.300 ( 2.461 1.403 -0.703) 2.919 6.430 ( -11.226 -6.378 9.136) 15.817 6.556 ( -11.886 -6.903 -3.246) 14.123 6.654 ( -0.602 0.022 3.656) 3.705 6.708 ( 0.008 -0.697 -1.189) 1.378 6.775 ( 4.397 2.903 8.389) 9.906 7.002 ( 1.170 0.633 -14.391) 14.452 11.644 ( -0.521 -0.293 0.752) 0.960 11.654 ( -0.537 -0.269 -0.294) 0.669 11.676 ( 2.063 1.152 0.928) 2.538 11.688 ( 2.279 1.310 -0.235) 2.640 12.027 ( -0.471 -0.285 11.176) 11.189 12.209 ( -2.952 -2.136 1.643) 3.997 12.223 ( -3.881 -1.797 -6.021) 7.385 12.234 ( -3.227 -1.686 -1.576) 3.967 12.251 ( -0.287 -0.288 1.397) 1.455 12.312 ( -0.493 -0.344 -3.816) 3.863 12.504 ( 5.325 3.079 2.612) 6.683 12.582 ( 3.363 1.939 -5.151) 6.450 15.782 ( -0.579 -0.261 2.825) 2.895 15.794 ( 0.600 0.261 3.087) 3.156 15.824 ( -1.964 -1.070 -1.140) 2.510 15.850 ( 0.197 0.049 -2.574) 2.582 15.982 ( -3.064 -1.769 1.064) 3.695 16.019 ( -1.861 -1.030 -3.007) 3.683 16.045 ( 0.419 0.189 1.571) 1.637 16.077 ( 0.886 0.534 1.197) 1.582 16.083 ( 0.904 0.515 -2.563) 2.766 16.101 ( 0.872 0.513 -1.462) 1.778 16.407 ( -3.937 -2.279 4.130) 6.144 16.473 ( -3.049 -1.762 -2.943) 4.589 16.591 ( -0.187 -0.152 2.983) 2.993 16.618 ( 0.785 0.594 1.828) 2.076 16.646 ( 0.274 -0.098 -2.638) 2.654 16.668 ( 0.944 0.775 -3.005) 3.244 16.729 ( 2.849 1.117 -0.071) 3.061 16.732 ( 2.901 2.137 -0.367) 3.622 26.891 ( -0.911 -0.525 0.083) 1.055 26.893 ( -0.815 -0.470 -0.053) 0.942 26.926 ( 0.258 0.148 0.723) 0.782 26.940 ( 0.390 0.224 -0.751) 0.875 26.943 ( 1.090 0.630 0.124) 1.265 26.948 ( 0.829 0.480 -0.396) 1.037 29.050 ( -0.968 -0.463 0.394) 1.143 29.058 ( -1.403 -0.900 -0.077) 1.668 29.094 ( 2.109 1.151 0.281) 2.419 29.119 ( 2.640 1.591 -2.093) 3.726 29.206 ( 0.038 0.021 0.403) 0.406 29.230 ( -0.493 -0.290 -1.669) 1.765 29.419 ( 1.341 0.723 -0.110) 1.528 29.427 ( 2.471 1.408 0.149) 2.848 29.436 ( 2.085 1.278 -1.847) 3.064 29.447 ( 3.440 1.985 -1.849) 4.381 30.034 ( -5.455 -3.160 7.872) 10.085 30.120 ( -6.457 -3.711 1.750) 7.651 30.228 ( 0.872 0.432 7.469) 7.532 30.301 ( 1.528 1.444 4.370) 4.850 30.311 ( -1.685 -1.473 -1.730) 2.829 30.408 ( 5.212 3.010 -4.776) 7.683 30.933 ( -1.016 -0.581 -1.942) 2.268 30.972 ( -1.807 -1.048 -4.796) 5.231 ======================= Grid point 131 (27/32) ======================= q-point: ( 0.33 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.324 ( 3.211 1.995 12.318) 12.885 1.419 ( 1.413 0.786 10.934) 11.053 1.517 ( -2.009 -0.533 -6.597) 6.917 1.566 ( -2.933 -2.295 -2.338) 4.397 1.889 ( -3.486 -5.281 -1.133) 6.429 1.904 ( -5.430 -3.413 -1.754) 6.649 2.013 ( 0.648 2.891 2.420) 3.825 2.067 ( 1.323 1.822 -2.397) 3.289 2.163 ( -4.414 -2.308 1.779) 5.290 2.185 ( -3.006 -2.736 -0.544) 4.101 2.281 ( -3.888 3.170 3.929) 6.373 2.346 ( -3.769 0.411 -0.937) 3.905 2.397 ( 2.410 -4.291 2.191) 5.387 2.425 ( -0.783 -2.205 1.284) 2.669 2.565 ( 0.283 -0.925 6.452) 6.524 2.626 ( 0.330 0.020 1.808) 1.838 2.685 ( 0.522 2.677 0.302) 2.744 2.696 ( 4.086 1.919 -1.605) 4.791 2.764 ( 3.230 -0.137 -2.742) 4.239 2.767 ( 1.622 3.007 -1.468) 3.719 2.889 ( -2.061 -1.256 3.047) 3.887 2.959 ( 1.155 0.254 -2.093) 2.403 3.076 ( 8.768 3.620 17.311) 19.740 3.165 ( -5.421 -4.492 4.871) 8.561 3.202 ( -5.213 -3.220 1.308) 6.265 3.350 ( 2.235 3.189 -2.868) 4.836 3.382 ( 2.961 1.106 3.771) 4.921 3.466 ( -2.252 0.457 4.883) 5.396 3.548 ( 3.895 3.027 0.125) 4.935 3.645 ( 1.658 2.647 -1.299) 3.383 3.687 ( 2.566 0.185 -6.838) 7.306 3.706 ( 0.064 1.185 0.700) 1.377 3.776 ( 3.593 1.291 -2.386) 4.502 3.800 ( 4.627 0.813 -2.099) 5.145 3.958 ( -2.697 -3.564 4.638) 6.440 4.008 ( -6.059 -1.302 0.368) 6.208 4.088 ( 0.246 0.407 -0.021) 0.476 4.122 ( -1.980 4.311 0.134) 4.746 4.152 ( 1.488 -2.276 -1.227) 2.983 4.170 ( 0.076 -3.464 -2.035) 4.018 4.270 ( 2.775 0.264 0.098) 2.789 4.306 ( -0.433 1.683 -3.628) 4.023 4.528 ( -2.823 -1.246 0.670) 3.158 4.544 ( -1.777 -3.932 -1.671) 4.627 4.581 ( -0.804 1.741 0.961) 2.145 4.612 ( 0.081 1.891 -1.368) 2.335 4.784 ( -0.053 -2.082 -2.914) 3.582 4.791 ( -1.284 -0.572 -3.790) 4.043 4.904 ( 3.645 0.971 3.758) 5.325 4.980 ( 3.597 1.729 -3.106) 5.057 5.016 ( 3.554 3.501 1.468) 5.200 5.070 ( 3.947 5.018 -2.265) 6.774 5.119 ( 3.699 1.407 1.266) 4.155 5.170 ( 3.848 1.747 -2.295) 4.809 5.221 ( -1.796 -1.611 -0.148) 2.418 5.280 ( -3.305 -2.263 -4.046) 5.693 5.379 ( 3.821 2.211 2.419) 5.034 5.448 ( 4.417 2.469 -4.213) 6.585 5.785 ( -1.725 -2.337 1.888) 3.464 5.797 ( -2.769 -0.854 0.639) 2.967 5.943 ( -0.302 0.322 2.041) 2.088 5.961 ( -1.647 2.039 0.321) 2.641 6.023 ( 1.089 -1.128 2.424) 2.887 6.041 ( 2.744 -0.651 0.516) 2.867 6.154 ( -10.243 -5.456 9.330) 14.891 6.269 ( -11.855 -6.059 -1.866) 13.444 6.360 ( 3.242 1.089 0.100) 3.422 6.374 ( 2.101 2.287 -1.766) 3.573 6.641 ( -0.894 -0.159 3.784) 3.892 6.693 ( -0.626 -1.417 -0.931) 1.808 6.859 ( 3.131 2.489 4.268) 5.849 6.997 ( -1.384 -1.155 -9.553) 9.721 11.631 ( -0.571 -0.306 0.604) 0.886 11.641 ( -0.648 -0.250 -0.398) 0.800 11.721 ( 1.829 0.965 1.822) 2.757 11.741 ( 2.168 1.249 0.138) 2.506 12.015 ( -0.352 -0.361 6.876) 6.895 12.131 ( -3.096 -2.906 -3.152) 5.288 12.158 ( -1.788 -0.057 1.670) 2.447 12.186 ( -2.060 -0.434 -2.272) 3.097 12.246 ( 0.057 -0.393 1.672) 1.718 12.297 ( -0.700 -0.478 -3.241) 3.350 12.601 ( 3.351 1.945 1.173) 4.048 12.646 ( 2.131 1.219 -3.440) 4.226 15.768 ( -0.702 -0.156 2.221) 2.335 15.781 ( -1.491 -0.832 1.075) 2.018 15.816 ( 1.441 0.631 2.601) 3.040 15.854 ( 0.288 -0.066 -1.820) 1.844 15.918 ( -2.742 -1.500 1.896) 3.656 15.992 ( -0.789 -0.381 -5.217) 5.290 16.058 ( 0.863 0.416 2.054) 2.267 16.086 ( 0.087 0.123 1.240) 1.249 16.104 ( 0.575 0.344 -2.554) 2.641 16.111 ( 0.262 0.185 -1.180) 1.223 16.331 ( -2.419 -1.446 3.594) 4.567 16.399 ( -3.335 -1.940 -3.461) 5.183 16.596 ( 0.606 0.216 3.330) 3.392 16.625 ( -0.208 0.181 1.076) 1.110 16.663 ( 1.096 0.233 -2.063) 2.347 16.691 ( 0.661 0.745 -3.450) 3.590 16.776 ( 1.871 0.680 0.116) 1.994 16.785 ( 1.418 1.113 -0.844) 1.991 26.875 ( -0.527 -0.300 0.071) 0.610 26.877 ( -0.532 -0.308 -0.120) 0.626 26.931 ( 0.215 0.122 0.964) 0.995 26.949 ( 0.345 0.194 -0.845) 0.933 26.962 ( 0.631 0.362 -0.018) 0.728 26.964 ( 0.549 0.324 -0.179) 0.662 29.025 ( -1.345 -0.549 -0.101) 1.456 29.030 ( -0.698 -0.606 -0.575) 1.088 29.142 ( 2.071 0.781 0.913) 2.395 29.165 ( 0.936 1.024 -1.545) 2.077 29.207 ( -0.012 0.025 -0.777) 0.777 29.220 ( -0.201 -0.228 -1.725) 1.751 29.449 ( 1.152 0.660 0.653) 1.480 29.476 ( 1.929 0.682 -2.088) 2.924 29.524 ( 5.774 3.913 1.606) 7.158 29.564 ( 7.353 4.130 -2.308) 8.743 29.884 ( -8.129 -4.729 5.551) 10.920 29.955 ( -8.492 -4.947 -0.772) 9.858 30.245 ( 0.627 0.333 4.082) 4.144 30.269 ( -1.401 -0.607 1.215) 1.951 30.338 ( 1.359 0.662 10.992) 11.096 30.527 ( 5.117 2.935 -8.221) 10.119 30.900 ( -2.232 -1.215 -1.385) 2.894 30.927 ( -1.659 -1.023 -4.267) 4.691 ======================= Grid point 132 (28/32) ======================= q-point: (-0.50 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.404 ( 0.000 0.000 4.998) 4.998 1.449 ( 0.000 0.000 6.775) 6.775 1.495 ( 0.000 0.000 -1.703) 1.703 1.514 ( -0.000 -0.000 2.329) 2.329 1.777 ( 0.000 0.000 2.264) 2.264 1.849 ( 0.000 0.000 -5.448) 5.448 2.040 ( 0.000 -0.000 2.990) 2.990 2.099 ( 0.000 0.000 -1.240) 1.240 2.111 ( 0.000 0.000 1.078) 1.078 2.137 ( 0.000 0.000 -2.395) 2.395 2.271 ( 0.000 0.000 2.891) 2.891 2.321 ( -0.000 0.000 0.596) 0.596 2.396 ( 0.000 -0.000 1.484) 1.484 2.408 ( 0.000 0.000 1.738) 1.738 2.559 ( 0.000 0.000 6.265) 6.265 2.619 ( 0.000 0.000 2.052) 2.052 2.717 ( 0.000 0.000 2.632) 2.632 2.797 ( 0.000 0.000 -5.008) 5.008 2.802 ( 0.000 0.000 0.120) 0.120 2.821 ( 0.000 0.000 -1.966) 1.966 2.832 ( -0.000 -0.000 -3.539) 3.539 2.859 ( 0.000 0.000 -3.077) 3.077 3.083 ( 0.000 0.000 5.754) 5.754 3.137 ( 0.000 0.000 -0.595) 0.595 3.271 ( -0.000 0.000 15.211) 15.211 3.347 ( 0.000 0.000 8.467) 8.467 3.388 ( 0.000 0.000 5.125) 5.125 3.466 ( 0.000 0.000 -1.563) 1.563 3.635 ( -0.000 -0.000 2.701) 2.701 3.669 ( 0.000 0.000 -4.470) 4.470 3.712 ( 0.000 0.000 3.393) 3.393 3.723 ( 0.000 -0.000 -1.319) 1.319 3.802 ( 0.000 0.000 -2.444) 2.444 3.845 ( -0.000 -0.000 -3.091) 3.091 3.902 ( 0.000 -0.000 2.706) 2.706 3.926 ( 0.000 0.000 2.818) 2.818 4.095 ( 0.000 -0.000 -0.803) 0.803 4.126 ( 0.000 0.000 -0.151) 0.151 4.133 ( 0.000 -0.000 -3.113) 3.113 4.175 ( -0.000 0.000 -4.608) 4.608 4.298 ( -0.000 0.000 0.239) 0.239 4.311 ( 0.000 -0.000 0.851) 0.851 4.488 ( 0.000 -0.000 -0.424) 0.424 4.506 ( 0.000 0.000 -3.114) 3.114 4.587 ( 0.000 0.000 0.641) 0.641 4.626 ( 0.000 0.000 -1.436) 1.436 4.771 ( 0.000 -0.000 -3.437) 3.437 4.774 ( -0.000 0.000 -4.028) 4.028 4.947 ( 0.000 -0.000 3.645) 3.645 5.027 ( 0.000 0.000 -4.195) 4.195 5.089 ( 0.000 -0.000 3.815) 3.815 5.124 ( 0.000 0.000 2.806) 2.806 5.136 ( 0.000 -0.000 -0.875) 0.875 5.196 ( 0.000 -0.000 -2.557) 2.557 5.211 ( -0.000 0.000 -4.539) 4.539 5.232 ( 0.000 0.000 -4.293) 4.293 5.454 ( 0.000 -0.000 4.064) 4.064 5.531 ( 0.000 0.000 -3.674) 3.674 5.751 ( -0.000 0.000 1.744) 1.744 5.752 ( 0.000 -0.000 1.463) 1.463 5.925 ( 0.000 0.000 2.336) 2.336 5.937 ( 0.000 0.000 1.160) 1.160 6.007 ( 0.000 -0.000 3.780) 3.780 6.034 ( -0.000 0.000 1.455) 1.455 6.100 ( -0.000 0.000 1.256) 1.256 6.115 ( 0.000 0.000 -0.414) 0.414 6.403 ( 0.000 0.000 0.518) 0.518 6.410 ( 0.000 0.000 -0.171) 0.171 6.630 ( 0.000 -0.000 3.648) 3.648 6.676 ( 0.000 0.000 -0.746) 0.746 6.915 ( 0.000 0.000 -0.489) 0.489 6.959 ( -0.000 -0.000 -5.143) 5.143 11.624 ( 0.000 0.000 0.518) 0.518 11.634 ( 0.000 0.000 -0.429) 0.429 11.742 ( 0.000 -0.000 2.545) 2.545 11.766 ( 0.000 0.000 0.646) 0.646 12.013 ( 0.000 0.000 3.457) 3.457 12.085 ( -0.000 -0.000 -2.759) 2.759 12.148 ( 0.000 -0.000 1.503) 1.503 12.165 ( 0.000 0.000 -0.822) 0.822 12.245 ( 0.000 0.000 1.621) 1.621 12.288 ( 0.000 0.000 -2.562) 2.562 12.639 ( 0.000 0.000 0.363) 0.363 12.668 ( 0.000 0.000 -2.598) 2.598 15.761 ( 0.000 0.000 1.996) 1.996 15.765 ( 0.000 0.000 1.570) 1.570 15.847 ( -0.000 -0.000 1.648) 1.648 15.852 ( 0.000 0.000 -0.912) 0.912 15.877 ( 0.000 0.000 2.838) 2.838 15.984 ( 0.000 0.000 -6.215) 6.215 16.072 ( 0.000 0.000 1.632) 1.632 16.087 ( 0.000 0.000 1.346) 1.346 16.105 ( 0.000 0.000 -1.049) 1.049 16.115 ( 0.000 0.000 -1.026) 1.026 16.310 ( 0.000 0.000 1.399) 1.399 16.353 ( 0.000 0.000 -2.909) 2.909 16.605 ( 0.000 0.000 3.587) 3.587 16.621 ( 0.000 0.000 1.176) 1.176 16.674 ( -0.000 0.000 -2.151) 2.151 16.700 ( 0.000 -0.000 -3.793) 3.793 16.797 ( -0.000 0.000 -0.384) 0.384 16.799 ( 0.000 0.000 -0.381) 0.381 26.870 ( 0.000 0.000 0.062) 0.062 26.871 ( 0.000 0.000 -0.127) 0.127 26.934 ( 0.000 0.000 1.078) 1.078 26.953 ( 0.000 0.000 -0.894) 0.894 26.969 ( 0.000 0.000 -0.031) 0.031 26.970 ( 0.000 0.000 -0.122) 0.122 29.011 ( -0.000 0.000 -0.038) 0.038 29.021 ( 0.000 -0.000 -1.000) 1.000 29.168 ( 0.000 -0.000 0.747) 0.747 29.169 ( -0.000 0.000 -0.056) 0.056 29.206 ( 0.000 0.000 -1.640) 1.640 29.219 ( 0.000 0.000 -2.092) 2.092 29.462 ( 0.000 0.000 1.007) 1.007 29.496 ( 0.000 0.000 -2.687) 2.687 29.674 ( -0.000 -0.000 2.908) 2.908 29.676 ( 0.000 0.000 3.437) 3.437 29.759 ( 0.000 0.000 -1.144) 1.144 29.782 ( -0.000 -0.000 -1.990) 1.990 30.251 ( 0.000 0.000 2.714) 2.714 30.256 ( 0.000 0.000 2.239) 2.239 30.354 ( 0.000 0.000 13.790) 13.790 30.593 ( 0.000 0.000 -11.524) 11.524 30.864 ( 0.000 0.000 1.024) 1.024 30.910 ( 0.000 0.000 -4.577) 4.577 ======================= Grid point 137 (29/32) ======================= q-point: ( 0.17 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.308 ( 0.854 1.243 14.585) 14.663 1.417 ( 1.067 2.132 12.800) 13.020 1.523 ( -1.660 -4.054 -8.070) 9.182 1.585 ( -2.142 -2.590 -4.552) 5.658 1.920 ( -3.990 -1.593 1.615) 4.590 1.943 ( -1.268 -2.259 -0.750) 2.697 2.018 ( 0.987 1.762 -0.929) 2.224 2.031 ( 1.368 -3.031 -2.915) 4.422 2.201 ( -2.585 -4.881 3.256) 6.412 2.221 ( -3.872 -2.871 1.004) 4.924 2.265 ( 0.188 -6.915 1.700) 7.124 2.307 ( -0.584 -5.623 -2.223) 6.075 2.416 ( -2.603 4.019 7.096) 8.560 2.508 ( 1.134 1.804 -0.784) 2.270 2.571 ( -2.192 1.410 1.911) 3.232 2.594 ( 0.445 -1.400 -0.228) 1.487 2.662 ( 3.983 -0.111 6.098) 7.284 2.680 ( -0.093 1.764 1.320) 2.205 2.726 ( -0.453 1.643 -2.438) 2.975 2.767 ( 2.222 2.906 -4.851) 6.076 2.899 ( 0.238 0.543 4.894) 4.930 2.943 ( 5.701 9.345 8.059) 13.593 3.057 ( -0.047 2.916 8.206) 8.709 3.190 ( -3.350 -4.567 6.371) 8.525 3.251 ( -4.283 -5.701 -1.369) 7.261 3.328 ( 2.472 2.435 -1.191) 3.669 3.373 ( 1.810 2.390 1.526) 3.364 3.482 ( 2.968 0.238 7.498) 8.067 3.514 ( 0.440 2.297 -4.153) 4.766 3.625 ( 0.887 -1.551 -0.812) 1.962 3.654 ( 0.376 1.864 -3.049) 3.593 3.722 ( 4.126 2.775 -5.612) 7.498 3.753 ( -1.384 3.486 -0.373) 3.769 3.757 ( 1.138 3.619 -2.306) 4.439 3.976 ( -2.971 -2.940 3.891) 5.711 4.025 ( -1.098 -3.025 -0.376) 3.240 4.080 ( 0.618 -3.165 0.548) 3.271 4.110 ( -0.486 -2.650 -2.669) 3.792 4.142 ( -0.575 0.709 1.946) 2.149 4.187 ( -2.491 -0.341 -2.960) 3.884 4.267 ( 1.548 3.628 1.666) 4.281 4.330 ( 2.292 2.521 -5.434) 6.414 4.538 ( -2.123 -2.090 1.710) 3.434 4.566 ( -1.804 -0.329 -0.393) 1.875 4.571 ( 0.665 -2.611 1.629) 3.148 4.623 ( 1.315 -0.487 -2.862) 3.187 4.787 ( -1.223 -0.065 -1.369) 1.837 4.810 ( 0.058 0.207 -3.155) 3.162 4.872 ( 1.008 3.421 4.242) 5.542 4.963 ( 1.004 3.808 -4.883) 6.274 5.007 ( 3.855 2.300 0.555) 4.523 5.034 ( 4.828 6.447 -0.005) 8.054 5.092 ( 1.925 3.568 -0.988) 4.173 5.138 ( 2.505 5.115 -4.145) 7.044 5.231 ( -1.762 -2.422 3.286) 4.446 5.319 ( -2.413 -2.637 -5.238) 6.342 5.348 ( 2.218 2.851 2.983) 4.684 5.424 ( 1.673 2.919 -4.626) 5.720 5.790 ( -2.407 -3.113 2.276) 4.546 5.814 ( -1.342 -2.680 -0.147) 3.000 5.937 ( 0.316 0.207 2.594) 2.621 5.964 ( 1.821 -0.851 -0.145) 2.015 6.020 ( -0.232 0.959 1.839) 2.087 6.025 ( -0.135 2.882 1.274) 3.154 6.210 ( -6.261 -10.946 9.456) 15.761 6.316 ( -4.331 -8.209 -1.397) 9.386 6.347 ( 1.825 2.971 1.221) 3.694 6.392 ( -0.686 -1.597 -3.243) 3.680 6.641 ( -0.363 -1.034 4.797) 4.921 6.720 ( -0.425 1.144 -3.228) 3.451 6.824 ( 2.010 2.068 7.119) 7.681 7.000 ( -0.995 -1.277 -11.108) 11.225 11.629 ( -0.621 -1.125 0.720) 1.473 11.642 ( -0.469 -0.975 -0.664) 1.270 11.713 ( 1.357 2.488 1.712) 3.311 11.732 ( 1.591 2.765 0.093) 3.191 12.019 ( -0.330 -0.369 8.122) 8.138 12.149 ( -2.560 -3.227 -1.990) 4.575 12.184 ( -1.239 -1.443 0.720) 2.034 12.195 ( 0.141 -3.106 -3.339) 4.563 12.240 ( -0.852 -0.323 1.947) 2.150 12.296 ( -0.840 -1.311 -3.496) 3.827 12.581 ( 2.460 4.244 1.422) 5.107 12.633 ( 1.589 2.769 -3.810) 4.971 15.773 ( -0.097 -0.586 2.318) 2.393 15.792 ( -0.965 -1.621 0.687) 2.008 15.807 ( 0.469 1.007 2.847) 3.056 15.854 ( 0.000 0.360 -2.105) 2.136 15.935 ( -1.574 -2.810 1.553) 3.576 15.996 ( -0.599 -1.162 -4.561) 4.745 16.055 ( 0.402 0.851 1.842) 2.068 16.083 ( 0.053 -0.034 1.472) 1.474 16.099 ( 0.549 0.963 -2.813) 3.023 16.110 ( 0.175 0.236 -1.387) 1.417 16.346 ( -1.952 -3.315 4.090) 5.615 16.418 ( -2.103 -3.621 -3.474) 5.441 16.594 ( 0.239 0.603 3.194) 3.259 16.633 ( 1.007 0.264 1.446) 1.782 16.643 ( -0.574 0.524 -1.789) 1.951 16.692 ( 0.992 1.251 -4.049) 4.353 16.763 ( 0.881 2.065 0.460) 2.292 16.776 ( 1.367 2.031 -1.013) 2.649 26.879 ( -0.382 -0.668 0.072) 0.773 26.880 ( -0.392 -0.678 -0.107) 0.790 26.930 ( 0.142 0.249 0.904) 0.948 26.946 ( 0.222 0.392 -0.814) 0.930 26.958 ( 0.473 0.821 -0.001) 0.947 26.960 ( 0.409 0.700 -0.223) 0.840 29.019 ( -0.913 -1.660 0.784) 2.050 29.046 ( -0.769 -1.298 -2.054) 2.548 29.127 ( 1.358 2.711 1.875) 3.565 29.166 ( 1.482 2.124 -1.979) 3.259 29.208 ( 0.134 0.204 -0.614) 0.661 29.222 ( -0.303 -0.385 -1.751) 1.818 29.453 ( 1.642 2.450 1.073) 3.138 29.467 ( 0.769 3.409 0.536) 3.535 29.495 ( 4.649 3.042 -1.987) 5.900 29.502 ( 1.187 5.360 -2.152) 5.897 29.928 ( -4.475 -7.699 6.179) 10.839 30.005 ( -4.667 -8.042 -0.355) 9.305 30.242 ( 0.443 0.900 5.133) 5.230 30.277 ( -0.652 -1.611 1.104) 2.059 30.332 ( 0.701 1.492 8.839) 8.991 30.496 ( 3.220 5.604 -7.113) 9.611 30.914 ( -0.733 -1.387 -2.284) 2.771 30.935 ( -1.600 -2.663 -3.886) 4.975 ======================= Grid point 138 (30/32) ======================= q-point: ( 0.33 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.388 ( 3.726 4.780 7.018) 9.273 1.456 ( 1.387 2.151 7.346) 7.780 1.487 ( -0.041 -1.238 -3.306) 3.531 1.525 ( -2.522 -2.365 0.068) 3.458 1.797 ( -5.348 -2.603 3.554) 6.929 1.892 ( -3.095 1.378 -5.156) 6.169 1.993 ( 1.367 -6.708 2.947) 7.453 2.068 ( 3.635 -2.153 -3.381) 5.411 2.139 ( -1.707 -1.056 2.010) 2.841 2.145 ( -3.466 -0.726 0.550) 3.584 2.220 ( 1.237 -3.241 2.650) 4.365 2.281 ( 1.092 -4.124 -1.924) 4.679 2.450 ( -0.866 7.323 4.907) 8.857 2.503 ( -5.248 5.769 -0.386) 7.808 2.568 ( 0.243 1.493 4.882) 5.111 2.609 ( 2.690 -0.974 1.247) 3.120 2.694 ( -0.095 -1.171 3.638) 3.823 2.726 ( 5.347 -0.140 -1.933) 5.687 2.746 ( 2.983 -1.984 -0.993) 3.718 2.824 ( 1.713 1.600 -5.891) 6.340 2.869 ( -2.665 0.723 0.451) 2.798 2.924 ( -6.799 -3.178 -5.043) 9.042 3.099 ( -2.174 -1.178 5.264) 5.816 3.135 ( -1.394 -3.711 1.885) 4.389 3.235 ( 5.966 10.323 15.595) 19.630 3.398 ( 0.106 1.242 7.151) 7.259 3.424 ( 0.177 3.953 -1.574) 4.259 3.486 ( -2.462 1.144 4.879) 5.583 3.607 ( 4.531 2.328 3.787) 6.348 3.637 ( 2.201 -4.833 -0.575) 5.341 3.661 ( 2.178 -1.594 2.625) 3.765 3.729 ( -1.710 1.170 0.942) 2.276 3.783 ( 1.459 -1.100 -4.899) 5.229 3.807 ( 2.820 0.393 -6.409) 7.013 3.903 ( -3.060 -1.525 2.977) 4.533 3.976 ( -2.786 -1.588 -1.824) 3.689 4.034 ( 0.989 -4.348 -0.724) 4.517 4.071 ( 0.431 -4.255 -2.262) 4.838 4.142 ( -0.126 -0.581 -0.735) 0.946 4.166 ( 0.766 -0.154 -1.972) 2.122 4.338 ( 0.586 5.519 1.905) 5.868 4.368 ( -1.821 3.317 -1.855) 4.214 4.486 ( -1.505 -0.306 0.106) 1.539 4.524 ( -1.237 -1.163 -1.660) 2.374 4.580 ( 2.311 -3.174 1.372) 4.159 4.618 ( -1.758 0.652 -3.779) 4.218 4.783 ( -0.809 1.921 -0.620) 2.174 4.813 ( -0.689 1.490 -2.805) 3.250 4.942 ( 1.903 4.786 2.905) 5.913 5.021 ( 1.797 3.003 -4.824) 5.960 5.100 ( 3.699 1.102 0.305) 3.872 5.118 ( -1.648 0.942 1.653) 2.517 5.140 ( 1.042 0.999 -0.027) 1.444 5.187 ( 0.133 0.375 -1.455) 1.508 5.206 ( 0.885 1.369 -2.842) 3.276 5.265 ( -1.942 -0.048 -4.391) 4.801 5.432 ( 3.786 3.854 4.137) 6.805 5.512 ( 3.824 4.316 -4.087) 7.068 5.702 ( -1.827 -7.054 3.409) 8.044 5.748 ( -1.944 -5.044 -1.321) 5.565 5.955 ( -0.102 -3.986 3.365) 5.217 5.960 ( -1.427 0.460 3.350) 3.670 5.975 ( -3.161 -3.880 1.344) 5.182 6.002 ( 1.019 0.228 -1.331) 1.692 6.095 ( -0.685 -0.273 4.424) 4.485 6.151 ( -3.068 -4.346 -1.086) 5.429 6.419 ( 1.122 4.393 1.683) 4.836 6.442 ( 0.306 3.645 -0.891) 3.765 6.620 ( -0.368 -1.635 6.174) 6.398 6.719 ( -2.063 3.781 -3.248) 5.395 6.882 ( 3.896 -0.104 0.551) 3.936 6.946 ( -1.963 -4.186 -6.038) 7.604 11.611 ( 0.080 -1.384 0.671) 1.540 11.627 ( -0.019 -1.092 -0.974) 1.464 11.751 ( 0.393 1.931 2.744) 3.379 11.772 ( 0.518 1.402 1.207) 1.921 12.018 ( 0.055 0.990 3.060) 3.216 12.089 ( -1.420 -1.729 -2.995) 3.738 12.155 ( -1.017 -0.752 1.792) 2.194 12.182 ( -0.758 0.679 -1.210) 1.581 12.230 ( 0.677 -0.848 1.936) 2.219 12.270 ( 0.100 -2.345 -2.331) 3.308 12.643 ( 1.007 2.144 0.115) 2.372 12.669 ( 0.490 0.873 -2.532) 2.723 15.768 ( -0.298 0.077 1.935) 1.960 15.771 ( -0.628 -0.143 1.675) 1.794 15.831 ( 1.385 1.105 2.334) 2.931 15.856 ( -0.132 0.186 -1.340) 1.359 15.887 ( -1.491 -1.719 2.388) 3.299 15.982 ( -0.123 -0.570 -6.061) 6.089 16.071 ( 0.298 0.732 2.110) 2.253 16.084 ( 0.420 -0.149 1.283) 1.358 16.106 ( -0.188 -0.178 -1.183) 1.211 16.114 ( 0.125 0.058 -1.500) 1.506 16.306 ( -0.201 -0.764 1.720) 1.893 16.354 ( -1.568 -2.604 -3.016) 4.282 16.608 ( 0.356 1.022 3.193) 3.371 16.632 ( -1.007 0.350 1.068) 1.509 16.653 ( 1.268 -0.897 -0.702) 1.704 16.711 ( -0.027 0.979 -4.845) 4.943 16.791 ( 0.714 0.837 0.231) 1.124 16.802 ( 0.302 0.474 -0.909) 1.069 26.869 ( -0.151 -0.267 0.037) 0.309 26.871 ( -0.147 -0.318 -0.098) 0.364 26.934 ( 0.073 0.089 1.073) 1.079 26.952 ( 0.119 0.146 -0.875) 0.895 26.969 ( 0.167 0.354 -0.039) 0.393 26.970 ( 0.153 0.315 -0.132) 0.374 28.996 ( -0.007 -1.358 0.733) 1.543 29.026 ( -0.398 -0.561 -2.353) 2.451 29.165 ( 0.576 1.640 1.820) 2.517 29.187 ( -0.337 0.457 0.324) 0.654 29.213 ( -0.153 0.644 -2.099) 2.201 29.220 ( 0.067 0.485 -2.837) 2.879 29.486 ( -1.089 3.503 1.761) 4.069 29.519 ( 0.340 3.665 -1.130) 3.850 29.593 ( 5.713 3.150 1.235) 6.640 29.630 ( 7.406 2.005 -1.721) 7.864 29.769 ( -5.348 -6.451 3.756) 9.183 29.835 ( -6.603 -7.348 -2.121) 10.104 30.254 ( 0.199 0.445 2.963) 3.003 30.259 ( -0.498 -0.270 2.304) 2.373 30.354 ( 0.431 0.828 13.572) 13.604 30.589 ( 2.121 3.210 -11.113) 11.760 30.876 ( -1.964 -1.062 -0.648) 2.325 30.898 ( 0.224 -1.845 -3.318) 3.803 ======================= Grid point 139 (31/32) ======================= q-point: (-0.50 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.391 ( -6.705 -1.107 6.345) 9.298 1.444 ( -1.338 0.595 6.317) 6.484 1.492 ( -0.029 -0.851 -1.850) 2.037 1.523 ( 3.945 0.971 0.612) 4.108 1.836 ( 7.309 4.736 1.950) 8.925 1.896 ( 0.847 1.897 -2.751) 3.447 1.959 ( 2.552 -4.234 3.518) 6.068 2.054 ( -0.446 -4.066 -3.683) 5.504 2.136 ( 1.203 1.188 1.358) 2.168 2.156 ( 3.587 1.828 -1.527) 4.306 2.216 ( 0.162 -1.386 2.926) 3.242 2.260 ( 1.511 -2.750 -0.687) 3.212 2.466 ( -2.975 2.527 4.106) 5.665 2.496 ( -2.364 6.830 1.200) 7.326 2.600 ( -0.296 1.857 2.734) 3.318 2.632 ( -0.619 -1.037 -0.478) 1.299 2.663 ( -0.577 -2.997 4.409) 5.362 2.700 ( -1.418 -4.744 2.395) 5.500 2.758 ( -0.187 -3.174 -1.981) 3.746 2.806 ( -2.131 0.862 -6.379) 6.781 2.877 ( 1.482 2.176 0.619) 2.704 2.947 ( 5.355 3.124 -5.874) 8.540 3.107 ( 3.420 1.768 4.489) 5.914 3.127 ( 3.055 -1.173 2.188) 3.937 3.265 ( -12.291 -1.443 16.495) 20.622 3.385 ( -4.144 0.360 5.010) 6.511 3.388 ( 1.459 3.760 6.981) 8.062 3.512 ( -1.982 4.763 -0.040) 5.159 3.555 ( -2.496 -4.463 -0.178) 5.116 3.627 ( 0.056 -3.581 -1.578) 3.914 3.686 ( -1.058 -3.354 4.545) 5.747 3.752 ( -0.091 2.529 -3.506) 4.324 3.776 ( 2.323 -1.907 -2.110) 3.672 3.818 ( -1.329 -3.047 -3.931) 5.148 3.901 ( 4.027 0.876 3.594) 5.469 3.963 ( 1.404 2.300 0.159) 2.699 4.031 ( 3.029 -2.880 -1.673) 4.502 4.068 ( 2.509 -1.613 -3.329) 4.470 4.153 ( 0.903 -0.621 -0.968) 1.462 4.174 ( 1.459 -1.566 -2.909) 3.611 4.333 ( -4.340 2.289 2.591) 5.549 4.369 ( -3.200 3.624 -2.664) 5.520 4.501 ( 1.791 2.678 2.389) 4.011 4.520 ( 1.870 -1.667 -0.411) 2.539 4.572 ( 1.068 -3.495 -0.977) 3.783 4.605 ( -1.210 2.814 -3.845) 4.916 4.793 ( -0.242 1.382 -1.108) 1.788 4.814 ( -0.688 0.827 -2.071) 2.334 4.974 ( -5.255 1.408 1.647) 5.684 5.017 ( -2.113 -0.130 0.861) 2.285 5.054 ( -3.928 -1.910 -2.225) 4.902 5.092 ( -1.004 1.394 -3.455) 3.859 5.166 ( -3.190 -0.075 2.469) 4.034 5.198 ( 0.461 -0.457 -1.661) 1.783 5.216 ( -0.683 -1.321 -2.525) 2.930 5.256 ( 1.540 2.720 -4.020) 5.093 5.435 ( -5.196 -1.447 4.066) 6.755 5.515 ( -5.560 -1.186 -4.020) 6.963 5.709 ( 7.501 -2.447 2.995) 8.439 5.748 ( 5.435 -0.691 -0.907) 5.553 5.923 ( 0.925 0.495 2.196) 2.434 5.934 ( 1.013 1.083 1.370) 2.019 6.010 ( 4.614 -1.577 3.588) 6.054 6.036 ( 2.611 -0.838 0.764) 2.847 6.092 ( -0.871 0.065 2.976) 3.101 6.134 ( 5.056 1.675 -0.840) 5.392 6.422 ( -4.558 0.836 0.976) 4.736 6.433 ( -3.400 2.062 -0.207) 3.982 6.620 ( 1.447 -0.412 6.108) 6.290 6.729 ( -1.636 3.713 -4.374) 5.966 6.869 ( -1.736 -3.285 2.174) 4.305 6.954 ( 4.288 -0.777 -6.555) 7.871 11.610 ( 1.135 -0.752 0.642) 1.506 11.626 ( 0.883 -0.496 -0.951) 1.389 11.752 ( -1.817 0.605 2.708) 3.317 11.771 ( -1.471 0.251 1.270) 1.959 12.020 ( -0.745 0.400 3.096) 3.210 12.096 ( 2.814 0.105 -3.918) 4.825 12.148 ( 0.590 0.951 2.343) 2.597 12.174 ( -0.665 0.672 -0.081) 0.949 12.237 ( 0.581 -0.763 0.997) 1.383 12.269 ( 2.111 -1.337 -2.219) 3.342 12.643 ( -2.365 0.203 0.127) 2.378 12.669 ( -0.995 0.009 -2.531) 2.719 15.765 ( -0.087 0.385 1.990) 2.029 15.771 ( 0.397 0.439 1.487) 1.601 15.835 ( -1.579 -0.776 2.495) 3.053 15.858 ( 0.070 0.161 -1.269) 1.281 15.885 ( 2.266 0.530 2.322) 3.288 15.981 ( 0.503 -0.162 -6.155) 6.177 16.073 ( -0.886 0.257 1.807) 2.029 16.081 ( 0.034 -0.581 1.972) 2.056 16.106 ( 0.221 0.100 -1.540) 1.559 16.114 ( -0.132 -0.091 -1.458) 1.467 16.307 ( 0.795 -0.228 1.689) 1.880 16.354 ( 3.054 0.055 -3.003) 4.284 16.610 ( -1.075 0.116 3.311) 3.483 16.627 ( 0.070 0.919 0.934) 1.312 16.656 ( 0.365 -1.379 -0.649) 1.567 16.710 ( -1.003 0.586 -4.752) 4.892 16.794 ( -0.921 -0.412 -0.066) 1.011 16.800 ( -0.652 0.169 -0.735) 0.997 26.869 ( 0.305 -0.002 0.041) 0.307 26.871 ( 0.349 -0.032 -0.103) 0.365 26.934 ( -0.112 -0.019 1.074) 1.080 26.952 ( -0.182 -0.032 -0.877) 0.896 26.969 ( -0.389 0.031 -0.045) 0.393 26.970 ( -0.353 0.027 -0.124) 0.375 28.996 ( 1.150 -0.658 0.752) 1.524 29.026 ( 0.700 0.055 -2.357) 2.460 29.169 ( -1.602 0.015 1.768) 2.386 29.182 ( -0.435 0.870 0.272) 1.010 29.211 ( -0.506 0.404 -1.931) 2.037 29.223 ( -0.325 0.189 -2.893) 2.918 29.486 ( -2.497 2.479 1.834) 3.968 29.527 ( -2.950 2.560 -2.313) 4.539 29.581 ( -5.733 -4.450 2.786) 7.773 29.634 ( -5.711 -5.103 -2.210) 7.971 29.769 ( 8.367 1.418 3.819) 9.306 29.836 ( 9.632 1.980 -2.186) 10.074 30.253 ( -0.347 0.173 2.959) 2.984 30.259 ( 0.242 0.204 2.478) 2.498 30.355 ( -0.865 0.024 13.431) 13.459 30.590 ( -3.827 -0.239 -11.144) 11.785 30.875 ( 1.823 1.108 -0.509) 2.193 30.899 ( 1.559 -1.051 -3.428) 3.910 ======================= Grid point 144 (32/32) ======================= q-point: ( 0.33 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.466 ( -0.452 -0.904 2.237) 2.455 1.466 ( 0.452 0.904 2.237) 2.455 1.470 ( 0.000 -0.000 3.144) 3.144 1.507 ( -0.000 -0.000 -1.055) 1.055 1.819 ( -2.166 -4.331 7.279) 8.742 1.819 ( 2.166 4.331 7.279) 8.742 1.982 ( -2.300 -4.600 -7.085) 8.755 1.982 ( 2.300 4.600 -7.085) 8.755 2.134 ( -0.000 -0.000 1.136) 1.136 2.144 ( -0.000 -0.000 0.099) 0.099 2.224 ( -0.800 -1.600 2.081) 2.744 2.224 ( 0.800 1.600 2.081) 2.744 2.559 ( 0.000 -0.000 6.778) 6.778 2.567 ( -0.837 -1.674 1.578) 2.447 2.567 ( 0.837 1.674 1.578) 2.447 2.649 ( -1.139 -2.278 0.488) 2.593 2.649 ( 1.139 2.278 0.488) 2.593 2.684 ( 0.000 -0.000 4.226) 4.226 2.718 ( -0.000 -0.000 -4.754) 4.754 2.842 ( 0.000 -0.000 -8.067) 8.067 2.886 ( -0.616 -1.232 -2.384) 2.753 2.886 ( 0.616 1.232 -2.384) 2.753 3.088 ( -0.219 -0.438 3.472) 3.506 3.088 ( 0.219 0.438 3.472) 3.506 3.394 ( -0.000 0.000 16.381) 16.381 3.438 ( -1.351 -2.701 4.159) 5.140 3.438 ( 1.351 2.701 4.159) 5.140 3.460 ( -0.000 0.000 7.043) 7.043 3.599 ( 0.000 -0.000 -4.002) 4.002 3.635 ( -0.956 -1.911 9.197) 9.442 3.635 ( 0.956 1.911 9.197) 9.442 3.727 ( 0.000 -0.000 -11.303) 11.303 3.776 ( -1.079 -2.159 -3.173) 3.987 3.776 ( 1.079 2.159 -3.173) 3.987 3.934 ( -1.455 -2.910 -1.124) 3.443 3.934 ( 1.455 2.910 -1.124) 3.443 4.009 ( -0.745 -1.490 -2.646) 3.127 4.009 ( 0.745 1.490 -2.646) 3.127 4.127 ( 0.000 -0.000 0.400) 0.400 4.161 ( -0.000 -0.000 -2.316) 2.316 4.403 ( -0.590 -1.180 -0.806) 1.546 4.403 ( 0.590 1.180 -0.806) 1.546 4.497 ( -0.285 -0.570 -0.545) 0.838 4.497 ( 0.285 0.570 -0.545) 0.838 4.540 ( 0.000 -0.000 3.378) 3.378 4.629 ( -0.000 -0.000 -5.189) 5.189 4.811 ( -0.400 -0.800 0.059) 0.896 4.811 ( 0.400 0.800 0.059) 0.896 5.051 ( -0.838 -1.676 -2.217) 2.903 5.051 ( 0.838 1.676 -2.217) 2.903 5.069 ( -0.000 0.000 3.611) 3.611 5.120 ( -0.000 -0.000 -0.411) 0.411 5.183 ( -0.623 -1.247 -4.047) 4.280 5.183 ( 0.623 1.247 -4.047) 4.280 5.214 ( 0.000 0.000 1.494) 1.494 5.268 ( -0.000 -0.000 -2.966) 2.966 5.537 ( -3.247 -6.493 4.242) 8.408 5.537 ( 3.247 6.493 4.242) 8.408 5.622 ( -2.790 -5.581 -3.602) 7.205 5.622 ( 2.790 5.581 -3.602) 7.205 5.927 ( -0.271 -0.542 2.099) 2.185 5.927 ( 0.271 0.542 2.099) 2.185 5.958 ( -0.000 -0.000 3.607) 3.607 6.004 ( -0.000 -0.000 -1.415) 1.415 6.108 ( -0.462 -0.924 1.582) 1.889 6.108 ( 0.462 0.924 1.582) 1.889 6.478 ( -0.118 -0.236 0.264) 0.373 6.478 ( 0.118 0.236 0.264) 0.373 6.597 ( 0.000 -0.000 9.919) 9.919 6.789 ( -0.000 -0.000 -9.792) 9.792 6.874 ( -0.664 -1.328 -0.829) 1.700 6.874 ( 0.664 1.328 -0.829) 1.700 11.595 ( -0.000 -0.000 0.640) 0.640 11.614 ( -0.000 -0.000 -1.274) 1.274 11.779 ( -0.309 -0.619 2.822) 2.905 11.779 ( 0.309 0.619 2.822) 2.905 12.051 ( -1.010 -2.021 -1.570) 2.752 12.051 ( 1.010 2.021 -1.570) 2.752 12.146 ( -0.000 -0.000 3.579) 3.579 12.209 ( -0.000 -0.000 -3.107) 3.107 12.224 ( -0.128 -0.255 0.872) 0.917 12.224 ( 0.128 0.255 0.872) 0.917 12.671 ( -0.322 -0.645 -1.293) 1.480 12.671 ( 0.322 0.645 -1.293) 1.480 15.771 ( -0.051 -0.103 1.818) 1.821 15.771 ( 0.051 0.103 1.818) 1.821 15.855 ( 0.000 0.000 5.834) 5.834 15.857 ( -0.085 -0.169 -0.988) 1.006 15.857 ( 0.085 0.169 -0.988) 1.006 15.976 ( -0.000 -0.000 -6.613) 6.613 16.075 ( -0.000 -0.000 2.332) 2.332 16.095 ( -0.443 -0.886 0.647) 1.184 16.095 ( 0.443 0.886 0.647) 1.184 16.114 ( -0.000 -0.000 -1.712) 1.712 16.313 ( -0.655 -1.310 -1.257) 1.930 16.313 ( 0.655 1.310 -1.257) 1.930 16.627 ( -0.000 -0.000 4.441) 4.441 16.635 ( -0.280 -0.560 -0.081) 0.632 16.635 ( 0.280 0.560 -0.081) 0.632 16.721 ( -0.000 -0.000 -5.496) 5.496 16.803 ( -0.138 -0.275 -0.400) 0.505 16.803 ( 0.138 0.275 -0.400) 0.505 26.867 ( -0.018 -0.036 -0.031) 0.050 26.867 ( 0.018 0.036 -0.031) 0.050 26.934 ( -0.000 -0.000 1.124) 1.124 26.954 ( -0.000 -0.000 -0.884) 0.884 26.973 ( -0.011 -0.023 -0.082) 0.086 26.973 ( 0.011 0.023 -0.082) 0.086 28.983 ( -0.000 -0.000 0.913) 0.913 29.019 ( -0.000 -0.000 -2.869) 2.869 29.185 ( -0.187 -0.374 1.562) 1.617 29.185 ( 0.187 0.374 1.562) 1.617 29.225 ( -0.169 -0.338 -3.055) 3.078 29.225 ( 0.169 0.338 -3.055) 3.078 29.566 ( -1.052 -2.104 2.805) 3.661 29.566 ( 1.052 2.104 2.805) 3.661 29.605 ( 0.000 0.000 2.135) 2.135 29.640 ( -0.000 -0.000 -1.703) 1.703 29.720 ( -1.188 -2.376 -2.180) 3.436 29.720 ( 1.188 2.376 -2.180) 3.436 30.258 ( -0.040 -0.080 2.717) 2.719 30.258 ( 0.040 0.080 2.717) 2.719 30.363 ( -0.000 -0.000 14.605) 14.605 30.625 ( -0.000 -0.000 -13.305) 13.305 30.871 ( -0.328 -0.656 -1.187) 1.395 30.871 ( 0.328 0.656 -1.187) 1.395 =================== 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 3/31752 10.0 484.076 484.076 514.198 -0.000 0.000 0.000 3/31752 20.0 50.744 50.744 67.585 -0.000 -0.000 0.000 3/31752 30.0 15.442 15.442 22.370 -0.000 -0.000 0.000 3/31752 40.0 7.458 7.458 11.258 -0.000 -0.000 0.000 3/31752 50.0 4.585 4.585 7.096 -0.000 -0.000 0.000 3/31752 60.0 3.240 3.240 5.093 -0.000 -0.000 0.000 3/31752 70.0 2.493 2.493 3.959 -0.000 -0.000 0.000 3/31752 80.0 2.028 2.028 3.243 -0.000 -0.000 0.000 3/31752 90.0 1.714 1.714 2.752 -0.000 -0.000 0.000 3/31752 100.0 1.487 1.487 2.396 -0.000 -0.000 0.000 3/31752 110.0 1.316 1.316 2.126 -0.000 -0.000 0.000 3/31752 120.0 1.182 1.182 1.914 -0.000 -0.000 0.000 3/31752 130.0 1.075 1.075 1.743 -0.000 -0.000 0.000 3/31752 140.0 0.987 0.987 1.602 -0.000 -0.000 0.000 3/31752 150.0 0.913 0.913 1.484 -0.000 -0.000 0.000 3/31752 160.0 0.850 0.850 1.384 -0.000 -0.000 0.000 3/31752 170.0 0.796 0.796 1.298 -0.000 -0.000 0.000 3/31752 180.0 0.749 0.749 1.223 -0.000 -0.000 0.000 3/31752 190.0 0.707 0.707 1.158 -0.000 -0.000 0.000 3/31752 200.0 0.671 0.671 1.100 -0.000 -0.000 0.000 3/31752 210.0 0.638 0.638 1.049 -0.000 -0.000 0.000 3/31752 220.0 0.609 0.609 1.004 -0.000 -0.000 0.000 3/31752 230.0 0.583 0.583 0.963 -0.000 -0.000 0.000 3/31752 240.0 0.560 0.560 0.927 -0.000 -0.000 0.000 3/31752 250.0 0.538 0.538 0.894 -0.000 -0.000 0.000 3/31752 260.0 0.519 0.519 0.864 -0.000 -0.000 0.000 3/31752 270.0 0.501 0.501 0.836 -0.000 -0.000 0.000 3/31752 280.0 0.484 0.484 0.811 -0.000 -0.000 0.000 3/31752 290.0 0.469 0.469 0.788 -0.000 -0.000 0.000 3/31752 300.0 0.455 0.455 0.766 -0.000 -0.000 0.000 3/31752 310.0 0.441 0.441 0.746 -0.000 -0.000 0.000 3/31752 320.0 0.429 0.429 0.728 -0.000 -0.000 0.000 3/31752 330.0 0.417 0.417 0.710 -0.000 -0.000 0.000 3/31752 340.0 0.407 0.407 0.694 -0.000 -0.000 0.000 3/31752 350.0 0.396 0.396 0.679 -0.000 -0.000 0.000 3/31752 360.0 0.387 0.387 0.664 -0.000 -0.000 0.000 3/31752 370.0 0.378 0.378 0.650 -0.000 -0.000 0.000 3/31752 380.0 0.369 0.369 0.637 -0.000 -0.000 0.000 3/31752 390.0 0.361 0.361 0.625 -0.000 -0.000 0.000 3/31752 400.0 0.353 0.353 0.613 -0.000 -0.000 0.000 3/31752 410.0 0.346 0.346 0.602 -0.000 -0.000 0.000 3/31752 420.0 0.339 0.339 0.591 -0.000 -0.000 0.000 3/31752 430.0 0.332 0.332 0.581 -0.000 -0.000 0.000 3/31752 440.0 0.325 0.325 0.571 -0.000 -0.000 0.000 3/31752 450.0 0.319 0.319 0.561 -0.000 -0.000 0.000 3/31752 460.0 0.313 0.313 0.552 -0.000 -0.000 0.000 3/31752 470.0 0.307 0.307 0.543 -0.000 -0.000 0.000 3/31752 480.0 0.302 0.302 0.534 -0.000 -0.000 0.000 3/31752 490.0 0.296 0.296 0.526 -0.000 -0.000 0.000 3/31752 500.0 0.291 0.291 0.518 -0.000 -0.000 0.000 3/31752 510.0 0.286 0.286 0.510 -0.000 -0.000 0.000 3/31752 520.0 0.282 0.282 0.503 -0.000 -0.000 0.000 3/31752 530.0 0.277 0.277 0.495 -0.000 -0.000 0.000 3/31752 540.0 0.273 0.273 0.488 -0.000 -0.000 0.000 3/31752 550.0 0.268 0.268 0.481 -0.000 -0.000 0.000 3/31752 560.0 0.264 0.264 0.475 -0.000 -0.000 0.000 3/31752 570.0 0.260 0.260 0.468 -0.000 -0.000 0.000 3/31752 580.0 0.256 0.256 0.462 -0.000 -0.000 0.000 3/31752 590.0 0.252 0.252 0.455 -0.000 -0.000 0.000 3/31752 600.0 0.249 0.249 0.449 -0.000 -0.000 0.000 3/31752 610.0 0.245 0.245 0.444 -0.000 -0.000 0.000 3/31752 620.0 0.242 0.242 0.438 -0.000 -0.000 0.000 3/31752 630.0 0.238 0.238 0.432 -0.000 -0.000 0.000 3/31752 640.0 0.235 0.235 0.427 -0.000 -0.000 0.000 3/31752 650.0 0.232 0.232 0.421 -0.000 -0.000 0.000 3/31752 660.0 0.229 0.229 0.416 -0.000 -0.000 0.000 3/31752 670.0 0.225 0.225 0.411 -0.000 -0.000 0.000 3/31752 680.0 0.223 0.223 0.406 -0.000 -0.000 0.000 3/31752 690.0 0.220 0.220 0.401 -0.000 -0.000 0.000 3/31752 700.0 0.217 0.217 0.397 -0.000 -0.000 0.000 3/31752 710.0 0.214 0.214 0.392 -0.000 -0.000 0.000 3/31752 720.0 0.211 0.211 0.387 -0.000 -0.000 0.000 3/31752 730.0 0.209 0.209 0.383 -0.000 -0.000 0.000 3/31752 740.0 0.206 0.206 0.379 -0.000 -0.000 0.000 3/31752 750.0 0.204 0.204 0.374 -0.000 -0.000 0.000 3/31752 760.0 0.201 0.201 0.370 -0.000 -0.000 0.000 3/31752 770.0 0.199 0.199 0.366 -0.000 -0.000 0.000 3/31752 780.0 0.197 0.197 0.362 -0.000 -0.000 0.000 3/31752 790.0 0.194 0.194 0.358 -0.000 -0.000 0.000 3/31752 800.0 0.192 0.192 0.355 -0.000 -0.000 0.000 3/31752 810.0 0.190 0.190 0.351 -0.000 -0.000 0.000 3/31752 820.0 0.188 0.188 0.347 -0.000 -0.000 0.000 3/31752 830.0 0.186 0.186 0.344 -0.000 -0.000 0.000 3/31752 840.0 0.184 0.184 0.340 -0.000 -0.000 0.000 3/31752 850.0 0.182 0.182 0.337 -0.000 -0.000 0.000 3/31752 860.0 0.180 0.180 0.333 -0.000 -0.000 0.000 3/31752 870.0 0.178 0.178 0.330 -0.000 -0.000 0.000 3/31752 880.0 0.176 0.176 0.327 -0.000 -0.000 0.000 3/31752 890.0 0.174 0.174 0.323 -0.000 -0.000 0.000 3/31752 900.0 0.172 0.172 0.320 -0.000 -0.000 0.000 3/31752 910.0 0.171 0.171 0.317 -0.000 -0.000 0.000 3/31752 920.0 0.169 0.169 0.314 -0.000 -0.000 0.000 3/31752 930.0 0.167 0.167 0.311 -0.000 -0.000 0.000 3/31752 940.0 0.166 0.166 0.308 -0.000 -0.000 0.000 3/31752 950.0 0.164 0.164 0.305 -0.000 -0.000 0.000 3/31752 960.0 0.162 0.162 0.303 -0.000 -0.000 0.000 3/31752 970.0 0.161 0.161 0.300 -0.000 -0.000 0.000 3/31752 980.0 0.159 0.159 0.297 -0.000 -0.000 0.000 3/31752 990.0 0.158 0.158 0.294 -0.000 -0.000 0.000 3/31752 1000.0 0.156 0.156 0.292 -0.000 -0.000 0.000 3/31752 Thermal conductivity related properties were written into "kappa-m667.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 14:17:05]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|