----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 10:19:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 2 1] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmce (64) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.691073455000000 -3.329028840000000 0.000000000000000 b 9.691073455000000 3.329028840000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.955289300000000 Atomic positions (fractional): *1 Ba 0.17174382199720 0.82825617800280 0.34861805292726 137.327 2 Ba 0.67174382199720 0.32825617800280 0.15138194707274 137.327 3 Ba 0.32825617800280 0.67174382199720 0.84861805292726 137.327 4 Ba 0.82825617800280 0.17174382199720 0.65138194707274 137.327 *5 Ba 0.51479104923804 0.13438705173807 0.87031715232459 137.327 6 Ba 0.36561294826193 0.98520895076196 0.62968284767541 137.327 7 Ba 0.98520895076196 0.36561294826193 0.37031715232459 137.327 8 Ba 0.13438705173807 0.51479104923804 0.12968284767541 137.327 9 Ba 0.48520895076196 0.86561294826193 0.12968284767541 137.327 10 Ba 0.63438705173807 0.01479104923804 0.37031715232459 137.327 11 Ba 0.01479104923804 0.63438705173807 0.62968284767541 137.327 12 Ba 0.86561294826193 0.48520895076196 0.87031715232459 137.327 *13 Ga 0.91624921315406 0.91624921315406 0.00000000000000 69.723 14 Ga 0.58375078684594 0.58375078684593 0.50000000000000 69.723 15 Ga 0.08375078684593 0.08375078684593 0.00000000000000 69.723 16 Ga 0.41624921315406 0.41624921315406 0.50000000000000 69.723 *17 P 0.69851874197951 0.30148125802049 0.40465060167293 30.974 18 P 0.19851874197951 0.80148125802049 0.09534939832707 30.974 19 P 0.80148125802049 0.19851874197951 0.90465060167293 30.974 20 P 0.30148125802049 0.69851874197951 0.59534939832707 30.974 *21 P 0.15148821832512 0.53550340224423 0.38266236515527 30.974 22 P 0.96449659775577 0.34851178167488 0.11733763484473 30.974 23 P 0.34851178167488 0.96449659775577 0.88266236515527 30.974 24 P 0.53550340224423 0.15148821832512 0.61733763484473 30.974 25 P 0.84851178167488 0.46449659775577 0.61733763484473 30.974 26 P 0.03550340224423 0.65148821832512 0.88266236515527 30.974 27 P 0.65148821832512 0.03550340224423 0.11733763484473 30.974 28 P 0.46449659775577 0.84851178167488 0.38266236515527 30.974 -------------------------------- unit cell --------------------------------- Lattice vectors: a 19.382146909999999 0.000000000000000 0.000000000000000 b 0.000000000000000 6.658057680000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.955289300000000 Atomic positions (fractional): *1 Ba 0.00000000000000 0.82825617800280 0.34861805292726 137.327 > 1 2 Ba 0.00000000000000 0.32825617800280 0.15138194707274 137.327 > 2 3 Ba 0.00000000000000 0.67174382199720 0.84861805292726 137.327 > 3 4 Ba 0.00000000000000 0.17174382199720 0.65138194707274 137.327 > 4 *5 Ba 0.32458905048806 0.80979800125001 0.87031715232459 137.327 > 5 6 Ba 0.17541094951194 0.80979800125001 0.62968284767541 137.327 > 6 7 Ba 0.17541094951194 0.19020199874999 0.37031715232459 137.327 > 7 8 Ba 0.32458905048806 0.19020199874999 0.12968284767541 137.327 > 8 9 Ba 0.17541094951194 0.69020199874999 0.12968284767541 137.327 > 9 10 Ba 0.32458905048806 0.69020199874999 0.37031715232459 137.327 > 10 11 Ba 0.32458905048806 0.30979800125001 0.62968284767541 137.327 > 11 12 Ba 0.17541094951194 0.30979800125001 0.87031715232459 137.327 > 12 13 Ba 0.50000000000000 0.32825617800280 0.34861805292726 137.327 > 1 14 Ba 0.50000000000000 0.82825617800280 0.15138194707274 137.327 > 2 15 Ba 0.50000000000000 0.17174382199720 0.84861805292726 137.327 > 3 16 Ba 0.50000000000000 0.67174382199720 0.65138194707274 137.327 > 4 17 Ba 0.82458905048806 0.30979800125001 0.87031715232459 137.327 > 5 18 Ba 0.67541094951194 0.30979800125001 0.62968284767541 137.327 > 6 19 Ba 0.67541094951194 0.69020199874999 0.37031715232459 137.327 > 7 20 Ba 0.82458905048806 0.69020199874999 0.12968284767541 137.327 > 8 21 Ba 0.67541094951194 0.19020199874999 0.12968284767541 137.327 > 9 22 Ba 0.82458905048806 0.19020199874999 0.37031715232459 137.327 > 10 23 Ba 0.82458905048806 0.80979800125001 0.62968284767541 137.327 > 11 24 Ba 0.67541094951194 0.80979800125001 0.87031715232459 137.327 > 12 *25 Ga 0.41624921315406 0.50000000000000 0.00000000000000 69.723 > 13 26 Ga 0.08375078684593 0.50000000000000 0.50000000000000 69.723 > 14 27 Ga 0.08375078684593 0.00000000000000 0.00000000000000 69.723 > 15 28 Ga 0.41624921315406 0.00000000000000 0.50000000000000 69.723 > 16 29 Ga 0.91624921315407 0.00000000000000 0.00000000000000 69.723 > 13 30 Ga 0.58375078684593 0.00000000000000 0.50000000000000 69.723 > 14 31 Ga 0.58375078684593 0.50000000000000 0.00000000000000 69.723 > 15 32 Ga 0.91624921315407 0.50000000000000 0.50000000000000 69.723 > 16 *33 P 0.00000000000000 0.30148125802049 0.40465060167293 30.974 > 17 34 P 0.00000000000000 0.80148125802049 0.09534939832707 30.974 > 18 35 P 0.00000000000000 0.19851874197951 0.90465060167293 30.974 > 19 36 P 0.00000000000000 0.69851874197951 0.59534939832707 30.974 > 20 *37 P 0.34349581028468 0.19200759195956 0.38266236515527 30.974 > 21 38 P 0.15650418971532 0.19200759195956 0.11733763484473 30.974 > 22 39 P 0.15650418971532 0.80799240804044 0.88266236515527 30.974 > 23 40 P 0.34349581028468 0.80799240804044 0.61733763484473 30.974 > 24 41 P 0.15650418971532 0.30799240804044 0.61733763484473 30.974 > 25 42 P 0.34349581028468 0.30799240804044 0.88266236515527 30.974 > 26 43 P 0.34349581028468 0.69200759195956 0.11733763484473 30.974 > 27 44 P 0.15650418971532 0.69200759195956 0.38266236515527 30.974 > 28 45 P 0.50000000000000 0.80148125802049 0.40465060167293 30.974 > 17 46 P 0.50000000000000 0.30148125802049 0.09534939832707 30.974 > 18 47 P 0.50000000000000 0.69851874197951 0.90465060167293 30.974 > 19 48 P 0.50000000000000 0.19851874197951 0.59534939832707 30.974 > 20 49 P 0.84349581028468 0.69200759195956 0.38266236515527 30.974 > 21 50 P 0.65650418971532 0.69200759195956 0.11733763484473 30.974 > 22 51 P 0.65650418971532 0.30799240804044 0.88266236515527 30.974 > 23 52 P 0.84349581028468 0.30799240804044 0.61733763484473 30.974 > 24 53 P 0.65650418971532 0.80799240804044 0.61733763484473 30.974 > 25 54 P 0.84349581028468 0.80799240804044 0.88266236515527 30.974 > 26 55 P 0.84349581028468 0.19200759195956 0.11733763484473 30.974 > 27 56 P 0.65650418971532 0.19200759195956 0.38266236515527 30.974 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 19.382146909999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.316115360000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.955289300000000 Atomic positions (fractional): *1 Ba 0.00000000000000 0.41412808900140 0.34861805292726 137.327 > 1 2 Ba 0.00000000000000 0.91412808900140 0.34861805292726 137.327 > 1 3 Ba 0.00000000000000 0.16412808900140 0.15138194707274 137.327 > 2 4 Ba 0.00000000000000 0.66412808900140 0.15138194707274 137.327 > 2 5 Ba 0.00000000000000 0.33587191099860 0.84861805292726 137.327 > 3 6 Ba 0.00000000000000 0.83587191099860 0.84861805292726 137.327 > 3 7 Ba 0.00000000000000 0.08587191099860 0.65138194707274 137.327 > 4 8 Ba 0.00000000000000 0.58587191099860 0.65138194707274 137.327 > 4 *9 Ba 0.32458905048806 0.40489900062501 0.87031715232459 137.327 > 5 10 Ba 0.32458905048806 0.90489900062501 0.87031715232459 137.327 > 5 11 Ba 0.17541094951194 0.40489900062501 0.62968284767541 137.327 > 6 12 Ba 0.17541094951194 0.90489900062501 0.62968284767541 137.327 > 6 13 Ba 0.17541094951194 0.09510099937499 0.37031715232459 137.327 > 7 14 Ba 0.17541094951194 0.59510099937499 0.37031715232459 137.327 > 7 15 Ba 0.32458905048806 0.09510099937499 0.12968284767541 137.327 > 8 16 Ba 0.32458905048806 0.59510099937499 0.12968284767541 137.327 > 8 17 Ba 0.17541094951194 0.34510099937499 0.12968284767541 137.327 > 9 18 Ba 0.17541094951194 0.84510099937499 0.12968284767541 137.327 > 9 19 Ba 0.32458905048806 0.34510099937499 0.37031715232459 137.327 > 10 20 Ba 0.32458905048806 0.84510099937499 0.37031715232459 137.327 > 10 21 Ba 0.32458905048806 0.15489900062501 0.62968284767541 137.327 > 11 22 Ba 0.32458905048806 0.65489900062501 0.62968284767541 137.327 > 11 23 Ba 0.17541094951194 0.15489900062501 0.87031715232459 137.327 > 12 24 Ba 0.17541094951194 0.65489900062501 0.87031715232459 137.327 > 12 25 Ba 0.50000000000000 0.16412808900140 0.34861805292726 137.327 > 1 26 Ba 0.50000000000000 0.66412808900140 0.34861805292726 137.327 > 1 27 Ba 0.50000000000000 0.41412808900140 0.15138194707274 137.327 > 2 28 Ba 0.50000000000000 0.91412808900140 0.15138194707274 137.327 > 2 29 Ba 0.50000000000000 0.08587191099860 0.84861805292726 137.327 > 3 30 Ba 0.50000000000000 0.58587191099860 0.84861805292726 137.327 > 3 31 Ba 0.50000000000000 0.33587191099860 0.65138194707274 137.327 > 4 32 Ba 0.50000000000000 0.83587191099860 0.65138194707274 137.327 > 4 33 Ba 0.82458905048806 0.15489900062501 0.87031715232459 137.327 > 5 34 Ba 0.82458905048806 0.65489900062501 0.87031715232459 137.327 > 5 35 Ba 0.67541094951194 0.15489900062501 0.62968284767541 137.327 > 6 36 Ba 0.67541094951194 0.65489900062501 0.62968284767541 137.327 > 6 37 Ba 0.67541094951194 0.34510099937499 0.37031715232459 137.327 > 7 38 Ba 0.67541094951194 0.84510099937499 0.37031715232459 137.327 > 7 39 Ba 0.82458905048806 0.34510099937499 0.12968284767541 137.327 > 8 40 Ba 0.82458905048806 0.84510099937499 0.12968284767541 137.327 > 8 41 Ba 0.67541094951194 0.09510099937499 0.12968284767541 137.327 > 9 42 Ba 0.67541094951194 0.59510099937499 0.12968284767541 137.327 > 9 43 Ba 0.82458905048806 0.09510099937499 0.37031715232459 137.327 > 10 44 Ba 0.82458905048806 0.59510099937499 0.37031715232459 137.327 > 10 45 Ba 0.82458905048806 0.40489900062501 0.62968284767541 137.327 > 11 46 Ba 0.82458905048806 0.90489900062501 0.62968284767541 137.327 > 11 47 Ba 0.67541094951194 0.40489900062501 0.87031715232459 137.327 > 12 48 Ba 0.67541094951194 0.90489900062501 0.87031715232459 137.327 > 12 *49 Ga 0.41624921315406 0.25000000000000 0.00000000000000 69.723 > 13 50 Ga 0.41624921315406 0.75000000000000 0.00000000000000 69.723 > 13 51 Ga 0.08375078684593 0.25000000000000 0.50000000000000 69.723 > 14 52 Ga 0.08375078684593 0.75000000000000 0.50000000000000 69.723 > 14 53 Ga 0.08375078684593 0.00000000000000 0.00000000000000 69.723 > 15 54 Ga 0.08375078684593 0.50000000000000 0.00000000000000 69.723 > 15 55 Ga 0.41624921315406 0.00000000000000 0.50000000000000 69.723 > 16 56 Ga 0.41624921315406 0.50000000000000 0.50000000000000 69.723 > 16 57 Ga 0.91624921315407 0.00000000000000 0.00000000000000 69.723 > 13 58 Ga 0.91624921315407 0.50000000000000 0.00000000000000 69.723 > 13 59 Ga 0.58375078684593 0.00000000000000 0.50000000000000 69.723 > 14 60 Ga 0.58375078684593 0.50000000000000 0.50000000000000 69.723 > 14 61 Ga 0.58375078684593 0.25000000000000 0.00000000000000 69.723 > 15 62 Ga 0.58375078684593 0.75000000000000 0.00000000000000 69.723 > 15 63 Ga 0.91624921315407 0.25000000000000 0.50000000000000 69.723 > 16 64 Ga 0.91624921315407 0.75000000000000 0.50000000000000 69.723 > 16 *65 P 0.00000000000000 0.15074062901025 0.40465060167293 30.974 > 17 66 P 0.00000000000000 0.65074062901025 0.40465060167293 30.974 > 17 67 P 0.00000000000000 0.40074062901025 0.09534939832707 30.974 > 18 68 P 0.00000000000000 0.90074062901025 0.09534939832707 30.974 > 18 69 P 0.00000000000000 0.09925937098975 0.90465060167293 30.974 > 19 70 P 0.00000000000000 0.59925937098975 0.90465060167293 30.974 > 19 71 P 0.00000000000000 0.34925937098975 0.59534939832707 30.974 > 20 72 P 0.00000000000000 0.84925937098975 0.59534939832707 30.974 > 20 *73 P 0.34349581028468 0.09600379597978 0.38266236515527 30.974 > 21 74 P 0.34349581028468 0.59600379597978 0.38266236515527 30.974 > 21 75 P 0.15650418971532 0.09600379597978 0.11733763484473 30.974 > 22 76 P 0.15650418971532 0.59600379597978 0.11733763484473 30.974 > 22 77 P 0.15650418971532 0.40399620402022 0.88266236515527 30.974 > 23 78 P 0.15650418971532 0.90399620402022 0.88266236515527 30.974 > 23 79 P 0.34349581028468 0.40399620402022 0.61733763484473 30.974 > 24 80 P 0.34349581028468 0.90399620402022 0.61733763484473 30.974 > 24 81 P 0.15650418971532 0.15399620402022 0.61733763484473 30.974 > 25 82 P 0.15650418971532 0.65399620402022 0.61733763484473 30.974 > 25 83 P 0.34349581028468 0.15399620402022 0.88266236515527 30.974 > 26 84 P 0.34349581028468 0.65399620402022 0.88266236515527 30.974 > 26 85 P 0.34349581028468 0.34600379597978 0.11733763484473 30.974 > 27 86 P 0.34349581028468 0.84600379597978 0.11733763484473 30.974 > 27 87 P 0.15650418971532 0.34600379597978 0.38266236515527 30.974 > 28 88 P 0.15650418971532 0.84600379597978 0.38266236515527 30.974 > 28 89 P 0.50000000000000 0.40074062901025 0.40465060167293 30.974 > 17 90 P 0.50000000000000 0.90074062901025 0.40465060167293 30.974 > 17 91 P 0.50000000000000 0.15074062901025 0.09534939832707 30.974 > 18 92 P 0.50000000000000 0.65074062901025 0.09534939832707 30.974 > 18 93 P 0.50000000000000 0.34925937098975 0.90465060167293 30.974 > 19 94 P 0.50000000000000 0.84925937098975 0.90465060167293 30.974 > 19 95 P 0.50000000000000 0.09925937098975 0.59534939832707 30.974 > 20 96 P 0.50000000000000 0.59925937098975 0.59534939832707 30.974 > 20 97 P 0.84349581028468 0.34600379597978 0.38266236515527 30.974 > 21 98 P 0.84349581028468 0.84600379597978 0.38266236515527 30.974 > 21 99 P 0.65650418971532 0.34600379597978 0.11733763484473 30.974 > 22 100 P 0.65650418971532 0.84600379597978 0.11733763484473 30.974 > 22 101 P 0.65650418971532 0.15399620402022 0.88266236515527 30.974 > 23 102 P 0.65650418971532 0.65399620402022 0.88266236515527 30.974 > 23 103 P 0.84349581028468 0.15399620402022 0.61733763484473 30.974 > 24 104 P 0.84349581028468 0.65399620402022 0.61733763484473 30.974 > 24 105 P 0.65650418971532 0.40399620402022 0.61733763484473 30.974 > 25 106 P 0.65650418971532 0.90399620402022 0.61733763484473 30.974 > 25 107 P 0.84349581028468 0.40399620402022 0.88266236515527 30.974 > 26 108 P 0.84349581028468 0.90399620402022 0.88266236515527 30.974 > 26 109 P 0.84349581028468 0.09600379597978 0.11733763484473 30.974 > 27 110 P 0.84349581028468 0.59600379597978 0.11733763484473 30.974 > 27 111 P 0.65650418971532 0.09600379597978 0.38266236515527 30.974 > 28 112 P 0.65650418971532 0.59600379597978 0.38266236515527 30.974 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 11.0509565 0.0000000 0.0000000 0.0000000 10.7721578 0.0000000 0.0000000 0.0000000 11.2891199 -------------------------- Born effective charges -------------------------- 1 Ba 2.3370725 0.0000000 0.0000000 0.0000000 2.5381034 -0.6219235 0.0000000 -0.2140378 2.6709637 2 Ba 2.3370725 0.0000000 0.0000000 0.0000000 2.5381034 0.6219235 0.0000000 0.2140378 2.6709637 3 Ba 2.3370725 0.0000000 0.0000000 0.0000000 2.5381034 0.6219235 0.0000000 0.2140378 2.6709637 4 Ba 2.3370725 0.0000000 0.0000000 0.0000000 2.5381034 -0.6219235 0.0000000 -0.2140378 2.6709637 5 Ba 3.1072634 -0.1171506 -0.0164673 -0.6176640 3.0776746 -0.5854871 0.0548830 -0.1493964 2.9812363 6 Ba 3.1072634 0.1171506 -0.0164673 0.6176640 3.0776746 0.5854871 0.0548830 0.1493964 2.9812363 7 Ba 3.1072634 -0.1171506 0.0164673 -0.6176640 3.0776746 0.5854871 -0.0548830 0.1493964 2.9812363 8 Ba 3.1072634 0.1171506 0.0164673 0.6176640 3.0776746 -0.5854871 -0.0548830 -0.1493964 2.9812363 9 Ba 3.1072634 -0.1171506 -0.0164673 -0.6176640 3.0776746 -0.5854871 0.0548830 -0.1493964 2.9812363 10 Ba 3.1072634 0.1171506 -0.0164673 0.6176640 3.0776746 0.5854871 0.0548830 0.1493964 2.9812363 11 Ba 3.1072634 -0.1171506 0.0164673 -0.6176640 3.0776746 0.5854871 -0.0548830 0.1493964 2.9812363 12 Ba 3.1072634 0.1171506 0.0164673 0.6176640 3.0776746 -0.5854871 -0.0548830 -0.1493964 2.9812363 13 Ga 2.4853771 0.0000000 0.0000000 0.0000000 1.6910663 0.3620839 0.0000000 0.4638432 1.6220906 14 Ga 2.4853771 0.0000000 0.0000000 0.0000000 1.6910663 -0.3620839 0.0000000 -0.4638432 1.6220906 15 Ga 2.4853771 0.0000000 0.0000000 0.0000000 1.6910663 0.3620839 0.0000000 0.4638432 1.6220906 16 Ga 2.4853771 0.0000000 0.0000000 0.0000000 1.6910663 -0.3620839 0.0000000 -0.4638432 1.6220906 17 P -3.3788497 0.0000000 0.0000000 0.0000000 -3.1392103 -0.4989715 0.0000000 -0.5506374 -2.5164902 18 P -3.3788497 0.0000000 0.0000000 0.0000000 -3.1392103 0.4989715 0.0000000 0.5506374 -2.5164902 19 P -3.3788497 0.0000000 0.0000000 0.0000000 -3.1392103 0.4989715 0.0000000 0.5506374 -2.5164902 20 P -3.3788497 0.0000000 0.0000000 0.0000000 -3.1392103 -0.4989715 0.0000000 -0.5506374 -2.5164902 21 P -3.8290634 0.2711478 -0.5588140 0.2715561 -3.6226542 0.2127504 -0.7197064 0.1849519 -3.8695183 22 P -3.8290634 -0.2711478 -0.5588140 -0.2715561 -3.6226542 -0.2127504 -0.7197064 -0.1849519 -3.8695183 23 P -3.8290634 0.2711478 0.5588140 0.2715561 -3.6226542 -0.2127504 0.7197064 -0.1849519 -3.8695183 24 P -3.8290634 -0.2711478 0.5588140 -0.2715561 -3.6226542 0.2127504 0.7197064 0.1849519 -3.8695183 25 P -3.8290634 0.2711478 -0.5588140 0.2715561 -3.6226542 0.2127504 -0.7197064 0.1849519 -3.8695183 26 P -3.8290634 -0.2711478 -0.5588140 -0.2715561 -3.6226542 -0.2127504 -0.7197064 -0.1849519 -3.8695183 27 P -3.8290634 0.2711478 0.5588140 0.2715561 -3.6226542 -0.2127504 0.7197064 -0.1849519 -3.8695183 28 P -3.8290634 -0.2711478 0.5588140 -0.2715561 -3.6226542 0.2127504 0.7197064 0.1849519 -3.8695183 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 336/336 Permutation basis: 16932/16932 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1908 Number of blocks in projector: 1908 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 428 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 356 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 356 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 256 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 256 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 256 Use standard eigh solver. Tree of FC basis block matrices: - (1908, 1875), data: False |-- (256, 251), data: True |-- (256, 251), data: True |-- (256, 251), data: True |-- (356, 352), data: True |-- (356, 352), data: True |-- (428, 418), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 480 - Time: 3.283 Solver_block: 200 / 480 - Time: 3.135 Solver_block: 300 / 480 - Time: 3.321 Solver_block: 400 / 480 - Time: 3.144 Solver_block: 480 / 480 - Time: 2.741 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 15.784 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 336/336 Permutation basis: 16932/16932 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1908 Number of blocks in projector: 1908 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 428 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 356 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 356 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 256 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 256 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 256 Use standard eigh solver. Tree of FC basis block matrices: - (1908, 1875), data: False |-- (256, 251), data: True |-- (256, 251), data: True |-- (256, 251), data: True |-- (356, 352), data: True |-- (356, 352), data: True |-- (428, 418), 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 10:20:29]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:20:30]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 2 1] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmce (64) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.691073455000000 -3.329028840000000 0.000000000000000 b 9.691073455000000 3.329028840000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.955289300000000 Atomic positions (fractional): 1 Ba 0.17174382199720 0.82825617800280 0.34861805292726 137.327 2 Ba 0.67174382199720 0.32825617800280 0.15138194707274 137.327 3 Ba 0.32825617800280 0.67174382199720 0.84861805292726 137.327 4 Ba 0.82825617800280 0.17174382199720 0.65138194707274 137.327 5 Ba 0.51479104923804 0.13438705173807 0.87031715232459 137.327 6 Ba 0.36561294826193 0.98520895076196 0.62968284767541 137.327 7 Ba 0.98520895076196 0.36561294826193 0.37031715232459 137.327 8 Ba 0.13438705173807 0.51479104923804 0.12968284767541 137.327 9 Ba 0.48520895076196 0.86561294826193 0.12968284767541 137.327 10 Ba 0.63438705173807 0.01479104923804 0.37031715232459 137.327 11 Ba 0.01479104923804 0.63438705173807 0.62968284767541 137.327 12 Ba 0.86561294826193 0.48520895076196 0.87031715232459 137.327 13 Ga 0.91624921315406 0.91624921315406 0.00000000000000 69.723 14 Ga 0.58375078684594 0.58375078684593 0.50000000000000 69.723 15 Ga 0.08375078684593 0.08375078684593 0.00000000000000 69.723 16 Ga 0.41624921315406 0.41624921315406 0.50000000000000 69.723 17 P 0.69851874197951 0.30148125802049 0.40465060167293 30.974 18 P 0.19851874197951 0.80148125802049 0.09534939832707 30.974 19 P 0.80148125802049 0.19851874197951 0.90465060167293 30.974 20 P 0.30148125802049 0.69851874197951 0.59534939832707 30.974 21 P 0.15148821832512 0.53550340224423 0.38266236515527 30.974 22 P 0.96449659775577 0.34851178167488 0.11733763484473 30.974 23 P 0.34851178167488 0.96449659775577 0.88266236515527 30.974 24 P 0.53550340224423 0.15148821832512 0.61733763484473 30.974 25 P 0.84851178167488 0.46449659775577 0.61733763484473 30.974 26 P 0.03550340224423 0.65148821832512 0.88266236515527 30.974 27 P 0.65148821832512 0.03550340224423 0.11733763484473 30.974 28 P 0.46449659775577 0.84851178167488 0.38266236515527 30.974 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.382146909999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.316115360000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.955289300000000 Atomic positions (fractional): 1 Ba 0.00000000000000 0.41412808900140 0.34861805292726 137.327 > 1 2 Ba 0.00000000000000 0.91412808900140 0.34861805292726 137.327 > 1 3 Ba 0.00000000000000 0.16412808900140 0.15138194707274 137.327 > 3 4 Ba 0.00000000000000 0.66412808900140 0.15138194707274 137.327 > 3 5 Ba 0.00000000000000 0.33587191099860 0.84861805292726 137.327 > 5 6 Ba 0.00000000000000 0.83587191099860 0.84861805292726 137.327 > 5 7 Ba 0.00000000000000 0.08587191099860 0.65138194707274 137.327 > 7 8 Ba 0.00000000000000 0.58587191099860 0.65138194707274 137.327 > 7 9 Ba 0.32458905048806 0.40489900062501 0.87031715232459 137.327 > 9 10 Ba 0.32458905048806 0.90489900062501 0.87031715232459 137.327 > 9 11 Ba 0.17541094951194 0.40489900062501 0.62968284767541 137.327 > 11 12 Ba 0.17541094951194 0.90489900062501 0.62968284767541 137.327 > 11 13 Ba 0.17541094951194 0.09510099937499 0.37031715232459 137.327 > 13 14 Ba 0.17541094951194 0.59510099937499 0.37031715232459 137.327 > 13 15 Ba 0.32458905048806 0.09510099937499 0.12968284767541 137.327 > 15 16 Ba 0.32458905048806 0.59510099937499 0.12968284767541 137.327 > 15 17 Ba 0.17541094951194 0.34510099937499 0.12968284767541 137.327 > 17 18 Ba 0.17541094951194 0.84510099937499 0.12968284767541 137.327 > 17 19 Ba 0.32458905048806 0.34510099937499 0.37031715232459 137.327 > 19 20 Ba 0.32458905048806 0.84510099937499 0.37031715232459 137.327 > 19 21 Ba 0.32458905048806 0.15489900062501 0.62968284767541 137.327 > 21 22 Ba 0.32458905048806 0.65489900062501 0.62968284767541 137.327 > 21 23 Ba 0.17541094951194 0.15489900062501 0.87031715232459 137.327 > 23 24 Ba 0.17541094951194 0.65489900062501 0.87031715232459 137.327 > 23 25 Ba 0.50000000000000 0.16412808900140 0.34861805292726 137.327 > 1 26 Ba 0.50000000000000 0.66412808900140 0.34861805292726 137.327 > 1 27 Ba 0.50000000000000 0.41412808900140 0.15138194707274 137.327 > 3 28 Ba 0.50000000000000 0.91412808900140 0.15138194707274 137.327 > 3 29 Ba 0.50000000000000 0.08587191099860 0.84861805292726 137.327 > 5 30 Ba 0.50000000000000 0.58587191099860 0.84861805292726 137.327 > 5 31 Ba 0.50000000000000 0.33587191099860 0.65138194707274 137.327 > 7 32 Ba 0.50000000000000 0.83587191099860 0.65138194707274 137.327 > 7 33 Ba 0.82458905048806 0.15489900062501 0.87031715232459 137.327 > 9 34 Ba 0.82458905048806 0.65489900062501 0.87031715232459 137.327 > 9 35 Ba 0.67541094951194 0.15489900062501 0.62968284767541 137.327 > 11 36 Ba 0.67541094951194 0.65489900062501 0.62968284767541 137.327 > 11 37 Ba 0.67541094951194 0.34510099937499 0.37031715232459 137.327 > 13 38 Ba 0.67541094951194 0.84510099937499 0.37031715232459 137.327 > 13 39 Ba 0.82458905048806 0.34510099937499 0.12968284767541 137.327 > 15 40 Ba 0.82458905048806 0.84510099937499 0.12968284767541 137.327 > 15 41 Ba 0.67541094951194 0.09510099937499 0.12968284767541 137.327 > 17 42 Ba 0.67541094951194 0.59510099937499 0.12968284767541 137.327 > 17 43 Ba 0.82458905048806 0.09510099937499 0.37031715232459 137.327 > 19 44 Ba 0.82458905048806 0.59510099937499 0.37031715232459 137.327 > 19 45 Ba 0.82458905048806 0.40489900062501 0.62968284767541 137.327 > 21 46 Ba 0.82458905048806 0.90489900062501 0.62968284767541 137.327 > 21 47 Ba 0.67541094951194 0.40489900062501 0.87031715232459 137.327 > 23 48 Ba 0.67541094951194 0.90489900062501 0.87031715232459 137.327 > 23 49 Ga 0.41624921315406 0.25000000000000 0.00000000000000 69.723 > 49 50 Ga 0.41624921315406 0.75000000000000 0.00000000000000 69.723 > 49 51 Ga 0.08375078684593 0.25000000000000 0.50000000000000 69.723 > 51 52 Ga 0.08375078684593 0.75000000000000 0.50000000000000 69.723 > 51 53 Ga 0.08375078684593 0.00000000000000 0.00000000000000 69.723 > 53 54 Ga 0.08375078684593 0.50000000000000 0.00000000000000 69.723 > 53 55 Ga 0.41624921315406 0.00000000000000 0.50000000000000 69.723 > 55 56 Ga 0.41624921315406 0.50000000000000 0.50000000000000 69.723 > 55 57 Ga 0.91624921315407 0.00000000000000 0.00000000000000 69.723 > 49 58 Ga 0.91624921315407 0.50000000000000 0.00000000000000 69.723 > 49 59 Ga 0.58375078684593 0.00000000000000 0.50000000000000 69.723 > 51 60 Ga 0.58375078684593 0.50000000000000 0.50000000000000 69.723 > 51 61 Ga 0.58375078684593 0.25000000000000 0.00000000000000 69.723 > 53 62 Ga 0.58375078684593 0.75000000000000 0.00000000000000 69.723 > 53 63 Ga 0.91624921315407 0.25000000000000 0.50000000000000 69.723 > 55 64 Ga 0.91624921315407 0.75000000000000 0.50000000000000 69.723 > 55 65 P 0.00000000000000 0.15074062901025 0.40465060167293 30.974 > 65 66 P 0.00000000000000 0.65074062901025 0.40465060167293 30.974 > 65 67 P 0.00000000000000 0.40074062901025 0.09534939832707 30.974 > 67 68 P 0.00000000000000 0.90074062901025 0.09534939832707 30.974 > 67 69 P 0.00000000000000 0.09925937098975 0.90465060167293 30.974 > 69 70 P 0.00000000000000 0.59925937098975 0.90465060167293 30.974 > 69 71 P 0.00000000000000 0.34925937098975 0.59534939832707 30.974 > 71 72 P 0.00000000000000 0.84925937098975 0.59534939832707 30.974 > 71 73 P 0.34349581028468 0.09600379597978 0.38266236515527 30.974 > 73 74 P 0.34349581028468 0.59600379597978 0.38266236515527 30.974 > 73 75 P 0.15650418971532 0.09600379597978 0.11733763484473 30.974 > 75 76 P 0.15650418971532 0.59600379597978 0.11733763484473 30.974 > 75 77 P 0.15650418971532 0.40399620402022 0.88266236515527 30.974 > 77 78 P 0.15650418971532 0.90399620402022 0.88266236515527 30.974 > 77 79 P 0.34349581028468 0.40399620402022 0.61733763484473 30.974 > 79 80 P 0.34349581028468 0.90399620402022 0.61733763484473 30.974 > 79 81 P 0.15650418971532 0.15399620402022 0.61733763484473 30.974 > 81 82 P 0.15650418971532 0.65399620402022 0.61733763484473 30.974 > 81 83 P 0.34349581028468 0.15399620402022 0.88266236515527 30.974 > 83 84 P 0.34349581028468 0.65399620402022 0.88266236515527 30.974 > 83 85 P 0.34349581028468 0.34600379597978 0.11733763484473 30.974 > 85 86 P 0.34349581028468 0.84600379597978 0.11733763484473 30.974 > 85 87 P 0.15650418971532 0.34600379597978 0.38266236515527 30.974 > 87 88 P 0.15650418971532 0.84600379597978 0.38266236515527 30.974 > 87 89 P 0.50000000000000 0.40074062901025 0.40465060167293 30.974 > 65 90 P 0.50000000000000 0.90074062901025 0.40465060167293 30.974 > 65 91 P 0.50000000000000 0.15074062901025 0.09534939832707 30.974 > 67 92 P 0.50000000000000 0.65074062901025 0.09534939832707 30.974 > 67 93 P 0.50000000000000 0.34925937098975 0.90465060167293 30.974 > 69 94 P 0.50000000000000 0.84925937098975 0.90465060167293 30.974 > 69 95 P 0.50000000000000 0.09925937098975 0.59534939832707 30.974 > 71 96 P 0.50000000000000 0.59925937098975 0.59534939832707 30.974 > 71 97 P 0.84349581028468 0.34600379597978 0.38266236515527 30.974 > 73 98 P 0.84349581028468 0.84600379597978 0.38266236515527 30.974 > 73 99 P 0.65650418971532 0.34600379597978 0.11733763484473 30.974 > 75 100 P 0.65650418971532 0.84600379597978 0.11733763484473 30.974 > 75 101 P 0.65650418971532 0.15399620402022 0.88266236515527 30.974 > 77 102 P 0.65650418971532 0.65399620402022 0.88266236515527 30.974 > 77 103 P 0.84349581028468 0.15399620402022 0.61733763484473 30.974 > 79 104 P 0.84349581028468 0.65399620402022 0.61733763484473 30.974 > 79 105 P 0.65650418971532 0.40399620402022 0.61733763484473 30.974 > 81 106 P 0.65650418971532 0.90399620402022 0.61733763484473 30.974 > 81 107 P 0.84349581028468 0.40399620402022 0.88266236515527 30.974 > 83 108 P 0.84349581028468 0.90399620402022 0.88266236515527 30.974 > 83 109 P 0.84349581028468 0.09600379597978 0.11733763484473 30.974 > 85 110 P 0.84349581028468 0.59600379597978 0.11733763484473 30.974 > 85 111 P 0.65650418971532 0.09600379597978 0.38266236515527 30.974 > 87 112 P 0.65650418971532 0.59600379597978 0.38266236515527 30.974 > 87 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 11.0509565 0.0000000 0.0000000 0.0000000 10.7721578 0.0000000 0.0000000 0.0000000 11.2891199 -------------------------- Born effective charges -------------------------- 1 Ba 2.3370725 0.0000000 0.0000000 0.0000000 2.5381034 -0.6219235 0.0000000 -0.2140378 2.6709637 2 Ba 2.3370725 0.0000000 0.0000000 0.0000000 2.5381034 0.6219235 0.0000000 0.2140378 2.6709637 3 Ba 2.3370725 0.0000000 0.0000000 0.0000000 2.5381034 0.6219235 0.0000000 0.2140378 2.6709637 4 Ba 2.3370725 0.0000000 0.0000000 0.0000000 2.5381034 -0.6219235 0.0000000 -0.2140378 2.6709637 5 Ba 3.1072634 -0.1171506 -0.0164673 -0.6176640 3.0776746 -0.5854871 0.0548830 -0.1493964 2.9812363 6 Ba 3.1072634 0.1171506 -0.0164673 0.6176640 3.0776746 0.5854871 0.0548830 0.1493964 2.9812363 7 Ba 3.1072634 -0.1171506 0.0164673 -0.6176640 3.0776746 0.5854871 -0.0548830 0.1493964 2.9812363 8 Ba 3.1072634 0.1171506 0.0164673 0.6176640 3.0776746 -0.5854871 -0.0548830 -0.1493964 2.9812363 9 Ba 3.1072634 -0.1171506 -0.0164673 -0.6176640 3.0776746 -0.5854871 0.0548830 -0.1493964 2.9812363 10 Ba 3.1072634 0.1171506 -0.0164673 0.6176640 3.0776746 0.5854871 0.0548830 0.1493964 2.9812363 11 Ba 3.1072634 -0.1171506 0.0164673 -0.6176640 3.0776746 0.5854871 -0.0548830 0.1493964 2.9812363 12 Ba 3.1072634 0.1171506 0.0164673 0.6176640 3.0776746 -0.5854871 -0.0548830 -0.1493964 2.9812363 13 Ga 2.4853771 0.0000000 0.0000000 0.0000000 1.6910663 0.3620839 0.0000000 0.4638432 1.6220906 14 Ga 2.4853771 0.0000000 0.0000000 0.0000000 1.6910663 -0.3620839 0.0000000 -0.4638432 1.6220906 15 Ga 2.4853771 0.0000000 0.0000000 0.0000000 1.6910663 0.3620839 0.0000000 0.4638432 1.6220906 16 Ga 2.4853771 0.0000000 0.0000000 0.0000000 1.6910663 -0.3620839 0.0000000 -0.4638432 1.6220906 17 P -3.3788497 0.0000000 0.0000000 0.0000000 -3.1392103 -0.4989715 0.0000000 -0.5506374 -2.5164902 18 P -3.3788497 0.0000000 0.0000000 0.0000000 -3.1392103 0.4989715 0.0000000 0.5506374 -2.5164902 19 P -3.3788497 0.0000000 0.0000000 0.0000000 -3.1392103 0.4989715 0.0000000 0.5506374 -2.5164902 20 P -3.3788497 0.0000000 0.0000000 0.0000000 -3.1392103 -0.4989715 0.0000000 -0.5506374 -2.5164902 21 P -3.8290634 0.2711478 -0.5588140 0.2715561 -3.6226542 0.2127504 -0.7197064 0.1849519 -3.8695183 22 P -3.8290634 -0.2711478 -0.5588140 -0.2715561 -3.6226542 -0.2127504 -0.7197064 -0.1849519 -3.8695183 23 P -3.8290634 0.2711478 0.5588140 0.2715561 -3.6226542 -0.2127504 0.7197064 -0.1849519 -3.8695183 24 P -3.8290634 -0.2711478 0.5588140 -0.2715561 -3.6226542 0.2127504 0.7197064 0.1849519 -3.8695183 25 P -3.8290634 0.2711478 -0.5588140 0.2715561 -3.6226542 0.2127504 -0.7197064 0.1849519 -3.8695183 26 P -3.8290634 -0.2711478 -0.5588140 -0.2715561 -3.6226542 -0.2127504 -0.7197064 -0.1849519 -3.8695183 27 P -3.8290634 0.2711478 0.5588140 0.2715561 -3.6226542 -0.2127504 0.7197064 -0.1849519 -3.8695183 28 P -3.8290634 -0.2711478 0.5588140 -0.2715561 -3.6226542 0.2127504 0.7197064 0.1849519 -3.8695183 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zy) -0.00000000 (zy) 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 10:20:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:20:52]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 2 1] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmce (64) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.691073455000000 -3.329028840000000 0.000000000000000 b 9.691073455000000 3.329028840000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.955289300000000 Atomic positions (fractional): 1 Ba 0.17174382199720 0.82825617800280 0.34861805292726 137.327 2 Ba 0.67174382199720 0.32825617800280 0.15138194707274 137.327 3 Ba 0.32825617800280 0.67174382199720 0.84861805292726 137.327 4 Ba 0.82825617800280 0.17174382199720 0.65138194707274 137.327 5 Ba 0.51479104923804 0.13438705173807 0.87031715232459 137.327 6 Ba 0.36561294826193 0.98520895076196 0.62968284767541 137.327 7 Ba 0.98520895076196 0.36561294826193 0.37031715232459 137.327 8 Ba 0.13438705173807 0.51479104923804 0.12968284767541 137.327 9 Ba 0.48520895076196 0.86561294826193 0.12968284767541 137.327 10 Ba 0.63438705173807 0.01479104923804 0.37031715232459 137.327 11 Ba 0.01479104923804 0.63438705173807 0.62968284767541 137.327 12 Ba 0.86561294826193 0.48520895076196 0.87031715232459 137.327 13 Ga 0.91624921315406 0.91624921315406 0.00000000000000 69.723 14 Ga 0.58375078684594 0.58375078684593 0.50000000000000 69.723 15 Ga 0.08375078684593 0.08375078684593 0.00000000000000 69.723 16 Ga 0.41624921315406 0.41624921315406 0.50000000000000 69.723 17 P 0.69851874197951 0.30148125802049 0.40465060167293 30.974 18 P 0.19851874197951 0.80148125802049 0.09534939832707 30.974 19 P 0.80148125802049 0.19851874197951 0.90465060167293 30.974 20 P 0.30148125802049 0.69851874197951 0.59534939832707 30.974 21 P 0.15148821832512 0.53550340224423 0.38266236515527 30.974 22 P 0.96449659775577 0.34851178167488 0.11733763484473 30.974 23 P 0.34851178167488 0.96449659775577 0.88266236515527 30.974 24 P 0.53550340224423 0.15148821832512 0.61733763484473 30.974 25 P 0.84851178167488 0.46449659775577 0.61733763484473 30.974 26 P 0.03550340224423 0.65148821832512 0.88266236515527 30.974 27 P 0.65148821832512 0.03550340224423 0.11733763484473 30.974 28 P 0.46449659775577 0.84851178167488 0.38266236515527 30.974 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.382146909999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.316115360000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.955289300000000 Atomic positions (fractional): 1 Ba 0.00000000000000 0.41412808900140 0.34861805292726 137.327 > 1 2 Ba 0.00000000000000 0.91412808900140 0.34861805292726 137.327 > 1 3 Ba 0.00000000000000 0.16412808900140 0.15138194707274 137.327 > 3 4 Ba 0.00000000000000 0.66412808900140 0.15138194707274 137.327 > 3 5 Ba 0.00000000000000 0.33587191099860 0.84861805292726 137.327 > 5 6 Ba 0.00000000000000 0.83587191099860 0.84861805292726 137.327 > 5 7 Ba 0.00000000000000 0.08587191099860 0.65138194707274 137.327 > 7 8 Ba 0.00000000000000 0.58587191099860 0.65138194707274 137.327 > 7 9 Ba 0.32458905048806 0.40489900062501 0.87031715232459 137.327 > 9 10 Ba 0.32458905048806 0.90489900062501 0.87031715232459 137.327 > 9 11 Ba 0.17541094951194 0.40489900062501 0.62968284767541 137.327 > 11 12 Ba 0.17541094951194 0.90489900062501 0.62968284767541 137.327 > 11 13 Ba 0.17541094951194 0.09510099937499 0.37031715232459 137.327 > 13 14 Ba 0.17541094951194 0.59510099937499 0.37031715232459 137.327 > 13 15 Ba 0.32458905048806 0.09510099937499 0.12968284767541 137.327 > 15 16 Ba 0.32458905048806 0.59510099937499 0.12968284767541 137.327 > 15 17 Ba 0.17541094951194 0.34510099937499 0.12968284767541 137.327 > 17 18 Ba 0.17541094951194 0.84510099937499 0.12968284767541 137.327 > 17 19 Ba 0.32458905048806 0.34510099937499 0.37031715232459 137.327 > 19 20 Ba 0.32458905048806 0.84510099937499 0.37031715232459 137.327 > 19 21 Ba 0.32458905048806 0.15489900062501 0.62968284767541 137.327 > 21 22 Ba 0.32458905048806 0.65489900062501 0.62968284767541 137.327 > 21 23 Ba 0.17541094951194 0.15489900062501 0.87031715232459 137.327 > 23 24 Ba 0.17541094951194 0.65489900062501 0.87031715232459 137.327 > 23 25 Ba 0.50000000000000 0.16412808900140 0.34861805292726 137.327 > 1 26 Ba 0.50000000000000 0.66412808900140 0.34861805292726 137.327 > 1 27 Ba 0.50000000000000 0.41412808900140 0.15138194707274 137.327 > 3 28 Ba 0.50000000000000 0.91412808900140 0.15138194707274 137.327 > 3 29 Ba 0.50000000000000 0.08587191099860 0.84861805292726 137.327 > 5 30 Ba 0.50000000000000 0.58587191099860 0.84861805292726 137.327 > 5 31 Ba 0.50000000000000 0.33587191099860 0.65138194707274 137.327 > 7 32 Ba 0.50000000000000 0.83587191099860 0.65138194707274 137.327 > 7 33 Ba 0.82458905048806 0.15489900062501 0.87031715232459 137.327 > 9 34 Ba 0.82458905048806 0.65489900062501 0.87031715232459 137.327 > 9 35 Ba 0.67541094951194 0.15489900062501 0.62968284767541 137.327 > 11 36 Ba 0.67541094951194 0.65489900062501 0.62968284767541 137.327 > 11 37 Ba 0.67541094951194 0.34510099937499 0.37031715232459 137.327 > 13 38 Ba 0.67541094951194 0.84510099937499 0.37031715232459 137.327 > 13 39 Ba 0.82458905048806 0.34510099937499 0.12968284767541 137.327 > 15 40 Ba 0.82458905048806 0.84510099937499 0.12968284767541 137.327 > 15 41 Ba 0.67541094951194 0.09510099937499 0.12968284767541 137.327 > 17 42 Ba 0.67541094951194 0.59510099937499 0.12968284767541 137.327 > 17 43 Ba 0.82458905048806 0.09510099937499 0.37031715232459 137.327 > 19 44 Ba 0.82458905048806 0.59510099937499 0.37031715232459 137.327 > 19 45 Ba 0.82458905048806 0.40489900062501 0.62968284767541 137.327 > 21 46 Ba 0.82458905048806 0.90489900062501 0.62968284767541 137.327 > 21 47 Ba 0.67541094951194 0.40489900062501 0.87031715232459 137.327 > 23 48 Ba 0.67541094951194 0.90489900062501 0.87031715232459 137.327 > 23 49 Ga 0.41624921315406 0.25000000000000 0.00000000000000 69.723 > 49 50 Ga 0.41624921315406 0.75000000000000 0.00000000000000 69.723 > 49 51 Ga 0.08375078684593 0.25000000000000 0.50000000000000 69.723 > 51 52 Ga 0.08375078684593 0.75000000000000 0.50000000000000 69.723 > 51 53 Ga 0.08375078684593 0.00000000000000 0.00000000000000 69.723 > 53 54 Ga 0.08375078684593 0.50000000000000 0.00000000000000 69.723 > 53 55 Ga 0.41624921315406 0.00000000000000 0.50000000000000 69.723 > 55 56 Ga 0.41624921315406 0.50000000000000 0.50000000000000 69.723 > 55 57 Ga 0.91624921315407 0.00000000000000 0.00000000000000 69.723 > 49 58 Ga 0.91624921315407 0.50000000000000 0.00000000000000 69.723 > 49 59 Ga 0.58375078684593 0.00000000000000 0.50000000000000 69.723 > 51 60 Ga 0.58375078684593 0.50000000000000 0.50000000000000 69.723 > 51 61 Ga 0.58375078684593 0.25000000000000 0.00000000000000 69.723 > 53 62 Ga 0.58375078684593 0.75000000000000 0.00000000000000 69.723 > 53 63 Ga 0.91624921315407 0.25000000000000 0.50000000000000 69.723 > 55 64 Ga 0.91624921315407 0.75000000000000 0.50000000000000 69.723 > 55 65 P 0.00000000000000 0.15074062901025 0.40465060167293 30.974 > 65 66 P 0.00000000000000 0.65074062901025 0.40465060167293 30.974 > 65 67 P 0.00000000000000 0.40074062901025 0.09534939832707 30.974 > 67 68 P 0.00000000000000 0.90074062901025 0.09534939832707 30.974 > 67 69 P 0.00000000000000 0.09925937098975 0.90465060167293 30.974 > 69 70 P 0.00000000000000 0.59925937098975 0.90465060167293 30.974 > 69 71 P 0.00000000000000 0.34925937098975 0.59534939832707 30.974 > 71 72 P 0.00000000000000 0.84925937098975 0.59534939832707 30.974 > 71 73 P 0.34349581028468 0.09600379597978 0.38266236515527 30.974 > 73 74 P 0.34349581028468 0.59600379597978 0.38266236515527 30.974 > 73 75 P 0.15650418971532 0.09600379597978 0.11733763484473 30.974 > 75 76 P 0.15650418971532 0.59600379597978 0.11733763484473 30.974 > 75 77 P 0.15650418971532 0.40399620402022 0.88266236515527 30.974 > 77 78 P 0.15650418971532 0.90399620402022 0.88266236515527 30.974 > 77 79 P 0.34349581028468 0.40399620402022 0.61733763484473 30.974 > 79 80 P 0.34349581028468 0.90399620402022 0.61733763484473 30.974 > 79 81 P 0.15650418971532 0.15399620402022 0.61733763484473 30.974 > 81 82 P 0.15650418971532 0.65399620402022 0.61733763484473 30.974 > 81 83 P 0.34349581028468 0.15399620402022 0.88266236515527 30.974 > 83 84 P 0.34349581028468 0.65399620402022 0.88266236515527 30.974 > 83 85 P 0.34349581028468 0.34600379597978 0.11733763484473 30.974 > 85 86 P 0.34349581028468 0.84600379597978 0.11733763484473 30.974 > 85 87 P 0.15650418971532 0.34600379597978 0.38266236515527 30.974 > 87 88 P 0.15650418971532 0.84600379597978 0.38266236515527 30.974 > 87 89 P 0.50000000000000 0.40074062901025 0.40465060167293 30.974 > 65 90 P 0.50000000000000 0.90074062901025 0.40465060167293 30.974 > 65 91 P 0.50000000000000 0.15074062901025 0.09534939832707 30.974 > 67 92 P 0.50000000000000 0.65074062901025 0.09534939832707 30.974 > 67 93 P 0.50000000000000 0.34925937098975 0.90465060167293 30.974 > 69 94 P 0.50000000000000 0.84925937098975 0.90465060167293 30.974 > 69 95 P 0.50000000000000 0.09925937098975 0.59534939832707 30.974 > 71 96 P 0.50000000000000 0.59925937098975 0.59534939832707 30.974 > 71 97 P 0.84349581028468 0.34600379597978 0.38266236515527 30.974 > 73 98 P 0.84349581028468 0.84600379597978 0.38266236515527 30.974 > 73 99 P 0.65650418971532 0.34600379597978 0.11733763484473 30.974 > 75 100 P 0.65650418971532 0.84600379597978 0.11733763484473 30.974 > 75 101 P 0.65650418971532 0.15399620402022 0.88266236515527 30.974 > 77 102 P 0.65650418971532 0.65399620402022 0.88266236515527 30.974 > 77 103 P 0.84349581028468 0.15399620402022 0.61733763484473 30.974 > 79 104 P 0.84349581028468 0.65399620402022 0.61733763484473 30.974 > 79 105 P 0.65650418971532 0.40399620402022 0.61733763484473 30.974 > 81 106 P 0.65650418971532 0.90399620402022 0.61733763484473 30.974 > 81 107 P 0.84349581028468 0.40399620402022 0.88266236515527 30.974 > 83 108 P 0.84349581028468 0.90399620402022 0.88266236515527 30.974 > 83 109 P 0.84349581028468 0.09600379597978 0.11733763484473 30.974 > 85 110 P 0.84349581028468 0.59600379597978 0.11733763484473 30.974 > 85 111 P 0.65650418971532 0.09600379597978 0.38266236515527 30.974 > 87 112 P 0.65650418971532 0.59600379597978 0.38266236515527 30.974 > 87 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 11.0509565 0.0000000 0.0000000 0.0000000 10.7721578 0.0000000 0.0000000 0.0000000 11.2891199 -------------------------- Born effective charges -------------------------- 1 Ba 2.3370725 0.0000000 0.0000000 0.0000000 2.5381034 -0.6219235 0.0000000 -0.2140378 2.6709637 2 Ba 2.3370725 0.0000000 0.0000000 0.0000000 2.5381034 0.6219235 0.0000000 0.2140378 2.6709637 3 Ba 2.3370725 0.0000000 0.0000000 0.0000000 2.5381034 0.6219235 0.0000000 0.2140378 2.6709637 4 Ba 2.3370725 0.0000000 0.0000000 0.0000000 2.5381034 -0.6219235 0.0000000 -0.2140378 2.6709637 5 Ba 3.1072634 -0.1171506 -0.0164673 -0.6176640 3.0776746 -0.5854871 0.0548830 -0.1493964 2.9812363 6 Ba 3.1072634 0.1171506 -0.0164673 0.6176640 3.0776746 0.5854871 0.0548830 0.1493964 2.9812363 7 Ba 3.1072634 -0.1171506 0.0164673 -0.6176640 3.0776746 0.5854871 -0.0548830 0.1493964 2.9812363 8 Ba 3.1072634 0.1171506 0.0164673 0.6176640 3.0776746 -0.5854871 -0.0548830 -0.1493964 2.9812363 9 Ba 3.1072634 -0.1171506 -0.0164673 -0.6176640 3.0776746 -0.5854871 0.0548830 -0.1493964 2.9812363 10 Ba 3.1072634 0.1171506 -0.0164673 0.6176640 3.0776746 0.5854871 0.0548830 0.1493964 2.9812363 11 Ba 3.1072634 -0.1171506 0.0164673 -0.6176640 3.0776746 0.5854871 -0.0548830 0.1493964 2.9812363 12 Ba 3.1072634 0.1171506 0.0164673 0.6176640 3.0776746 -0.5854871 -0.0548830 -0.1493964 2.9812363 13 Ga 2.4853771 0.0000000 0.0000000 0.0000000 1.6910663 0.3620839 0.0000000 0.4638432 1.6220906 14 Ga 2.4853771 0.0000000 0.0000000 0.0000000 1.6910663 -0.3620839 0.0000000 -0.4638432 1.6220906 15 Ga 2.4853771 0.0000000 0.0000000 0.0000000 1.6910663 0.3620839 0.0000000 0.4638432 1.6220906 16 Ga 2.4853771 0.0000000 0.0000000 0.0000000 1.6910663 -0.3620839 0.0000000 -0.4638432 1.6220906 17 P -3.3788497 0.0000000 0.0000000 0.0000000 -3.1392103 -0.4989715 0.0000000 -0.5506374 -2.5164902 18 P -3.3788497 0.0000000 0.0000000 0.0000000 -3.1392103 0.4989715 0.0000000 0.5506374 -2.5164902 19 P -3.3788497 0.0000000 0.0000000 0.0000000 -3.1392103 0.4989715 0.0000000 0.5506374 -2.5164902 20 P -3.3788497 0.0000000 0.0000000 0.0000000 -3.1392103 -0.4989715 0.0000000 -0.5506374 -2.5164902 21 P -3.8290634 0.2711478 -0.5588140 0.2715561 -3.6226542 0.2127504 -0.7197064 0.1849519 -3.8695183 22 P -3.8290634 -0.2711478 -0.5588140 -0.2715561 -3.6226542 -0.2127504 -0.7197064 -0.1849519 -3.8695183 23 P -3.8290634 0.2711478 0.5588140 0.2715561 -3.6226542 -0.2127504 0.7197064 -0.1849519 -3.8695183 24 P -3.8290634 -0.2711478 0.5588140 -0.2715561 -3.6226542 0.2127504 0.7197064 0.1849519 -3.8695183 25 P -3.8290634 0.2711478 -0.5588140 0.2715561 -3.6226542 0.2127504 -0.7197064 0.1849519 -3.8695183 26 P -3.8290634 -0.2711478 -0.5588140 -0.2715561 -3.6226542 -0.2127504 -0.7197064 -0.1849519 -3.8695183 27 P -3.8290634 0.2711478 0.5588140 0.2715561 -3.6226542 -0.2127504 0.7197064 -0.1849519 -3.8695183 28 P -3.8290634 -0.2711478 0.5588140 -0.2715561 -3.6226542 0.2127504 0.7197064 0.1849519 -3.8695183 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 8 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.44, Number of G-points: 305, Lambda: 0.15 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/63) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 6.24e-05 6.24e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 1.017 ( 0.000 0.000 0.000) 0.000 1.024 ( 0.000 0.000 0.000) 0.000 1.052 ( 0.000 0.000 0.000) 0.000 1.362 ( 0.000 0.000 0.000) 0.000 1.514 ( 0.000 0.000 0.000) 0.000 1.614 ( 0.000 0.000 0.000) 0.000 1.628 ( 0.000 0.000 0.000) 0.000 1.673 ( 0.000 0.000 0.000) 0.000 1.787 ( 0.000 0.000 0.000) 0.000 1.853 ( 0.000 0.000 0.000) 0.000 1.923 ( 0.000 0.000 0.000) 0.000 1.971 ( 0.000 0.000 0.000) 0.000 2.032 ( 0.000 0.000 0.000) 0.000 2.036 ( 0.000 0.000 0.000) 0.000 2.106 ( 0.000 0.000 0.000) 0.000 2.150 ( 0.000 0.000 0.000) 0.000 2.163 ( 0.000 0.000 0.000) 0.000 2.172 ( 0.000 0.000 0.000) 0.000 2.273 ( 0.000 0.000 0.000) 0.000 2.293 ( 0.000 0.000 0.000) 0.000 2.385 ( 0.000 0.000 0.000) 0.000 2.409 ( 0.000 0.000 0.000) 0.000 2.483 ( 0.000 0.000 0.000) 0.000 2.547 ( 0.000 0.000 0.000) 0.000 2.561 ( 0.000 0.000 0.000) 0.000 2.565 ( 0.000 0.000 0.000) 0.000 2.600 ( 0.000 0.000 0.000) 0.000 2.704 ( 0.000 0.000 0.000) 0.000 2.882 ( 0.000 0.000 0.000) 0.000 2.916 ( 0.000 0.000 0.000) 0.000 2.947 ( 0.000 0.000 0.000) 0.000 3.012 ( 0.000 0.000 0.000) 0.000 3.036 ( 0.000 0.000 0.000) 0.000 3.400 ( 0.000 0.000 0.000) 0.000 3.583 ( 0.000 0.000 0.000) 0.000 3.603 ( 0.000 0.000 0.000) 0.000 3.739 ( 0.000 0.000 0.000) 0.000 3.863 ( 0.000 0.000 0.000) 0.000 3.869 ( 0.000 0.000 0.000) 0.000 3.918 ( 0.000 0.000 0.000) 0.000 4.009 ( 0.000 0.000 0.000) 0.000 4.037 ( 0.000 0.000 0.000) 0.000 4.067 ( 0.000 0.000 0.000) 0.000 4.076 ( 0.000 0.000 0.000) 0.000 4.077 ( 0.000 0.000 0.000) 0.000 4.464 ( 0.000 0.000 0.000) 0.000 4.599 ( 0.000 0.000 0.000) 0.000 4.684 ( 0.000 0.000 0.000) 0.000 4.701 ( 0.000 0.000 0.000) 0.000 4.752 ( 0.000 0.000 0.000) 0.000 4.793 ( 0.000 0.000 0.000) 0.000 4.848 ( 0.000 0.000 0.000) 0.000 4.918 ( 0.000 0.000 0.000) 0.000 4.950 ( 0.000 0.000 0.000) 0.000 4.954 ( 0.000 0.000 0.000) 0.000 5.016 ( 0.000 0.000 0.000) 0.000 5.136 ( 0.000 0.000 0.000) 0.000 5.357 ( 0.000 0.000 0.000) 0.000 5.447 ( 0.000 0.000 0.000) 0.000 5.582 ( 0.000 0.000 0.000) 0.000 5.613 ( 0.000 0.000 0.000) 0.000 5.886 ( 0.000 0.000 0.000) 0.000 6.030 ( 0.000 0.000 0.000) 0.000 6.166 ( 0.000 0.000 0.000) 0.000 6.287 ( 0.000 0.000 0.000) 0.000 7.355 ( 0.000 0.000 0.000) 0.000 7.474 ( 0.000 0.000 0.000) 0.000 7.501 ( 0.000 0.000 0.000) 0.000 7.715 ( 0.000 0.000 0.000) 0.000 7.736 ( 0.000 0.000 0.000) 0.000 7.834 ( 0.000 0.000 0.000) 0.000 7.896 ( 0.000 0.000 0.000) 0.000 8.162 ( 0.000 0.000 0.000) 0.000 8.302 ( 0.000 0.000 0.000) 0.000 8.352 ( 0.000 0.000 0.000) 0.000 8.417 ( 0.000 0.000 0.000) 0.000 8.509 ( 0.000 0.000 0.000) 0.000 8.574 ( 0.000 0.000 0.000) 0.000 9.039 ( 0.000 0.000 0.000) 0.000 9.110 ( 0.000 0.000 0.000) 0.000 9.117 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/63) ======================= q-point: ( 0.12 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 6.24e-05 6.24e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.363 ( 17.460 -13.372 0.000) 21.992 0.415 ( 5.139 -20.141 0.000) 20.786 0.777 ( 6.790 -37.213 0.000) 37.827 1.102 ( 2.790 -7.060 0.000) 7.592 1.140 ( 3.886 -9.773 0.000) 10.517 1.196 ( 2.078 -12.099 0.000) 12.276 1.399 ( 1.309 -3.553 0.000) 3.786 1.498 ( -0.185 1.944 0.000) 1.953 1.625 ( -0.168 -1.436 0.000) 1.446 1.653 ( -1.015 -1.955 0.000) 2.203 1.702 ( 2.642 -1.959 0.000) 3.289 1.783 ( 0.509 4.656 0.000) 4.684 1.843 ( 0.898 -5.348 0.000) 5.423 1.979 ( -3.965 -1.853 0.000) 4.376 1.987 ( -1.538 -2.502 0.000) 2.937 1.993 ( -0.852 3.863 0.000) 3.956 2.065 ( 5.148 -2.745 0.000) 5.834 2.081 ( -1.264 3.279 0.000) 3.514 2.124 ( -5.691 1.422 0.000) 5.866 2.164 ( 0.578 1.726 0.000) 1.820 2.182 ( 2.267 5.605 0.000) 6.047 2.191 ( 1.252 -2.257 0.000) 2.580 2.278 ( -5.785 5.850 0.000) 8.227 2.312 ( 4.328 0.159 0.000) 4.330 2.340 ( 2.137 7.223 0.000) 7.532 2.544 ( -1.125 -1.934 0.000) 2.237 2.582 ( -2.310 -4.542 0.000) 5.096 2.587 ( -2.088 -2.528 0.000) 3.279 2.617 ( 0.256 -1.563 0.000) 1.584 2.623 ( 3.314 -2.382 0.000) 4.081 2.723 ( -0.507 -1.942 0.000) 2.007 2.857 ( -4.148 4.279 0.000) 5.960 2.926 ( -0.134 -2.887 0.000) 2.890 2.965 ( -3.267 -1.808 0.000) 3.734 2.994 ( -1.485 1.164 0.000) 1.887 3.059 ( 4.317 -2.146 0.000) 4.821 3.387 ( 2.945 2.528 0.000) 3.881 3.585 ( -0.511 -0.572 0.000) 0.767 3.807 ( -0.317 -5.380 0.000) 5.389 3.832 ( -1.345 0.723 0.000) 1.527 3.897 ( 0.088 -2.978 0.000) 2.980 3.912 ( 1.000 -3.647 0.000) 3.781 3.951 ( -0.888 -3.679 0.000) 3.784 3.959 ( 0.642 3.247 0.000) 3.310 4.025 ( -0.336 -1.788 0.000) 1.820 4.063 ( 0.933 -2.276 0.000) 2.459 4.207 ( -0.411 -5.758 0.000) 5.773 4.471 ( -0.803 -1.211 0.000) 1.453 4.576 ( -6.406 -3.605 0.000) 7.351 4.616 ( -0.992 -1.584 0.000) 1.869 4.663 ( 1.111 2.141 0.000) 2.412 4.765 ( 1.760 -0.598 0.000) 1.858 4.881 ( -0.680 -6.265 0.000) 6.301 4.884 ( -8.178 -2.551 0.000) 8.567 4.887 ( -0.291 -3.546 0.000) 3.558 4.955 ( 1.122 -4.446 0.000) 4.586 5.017 ( -0.454 -6.752 0.000) 6.767 5.086 ( 1.801 -6.636 0.000) 6.877 5.125 ( -0.965 -0.335 0.000) 1.021 5.227 ( -21.369 -12.404 0.000) 24.708 5.334 ( 0.059 2.243 0.000) 2.244 5.375 ( -2.770 4.985 0.000) 5.703 5.626 ( 4.945 -2.353 0.000) 5.477 5.740 ( 17.407 2.365 0.000) 17.567 5.961 ( -0.359 -6.922 0.000) 6.931 6.161 ( -0.833 0.226 0.000) 0.863 6.278 ( -1.361 0.475 0.000) 1.441 6.542 ( -13.545 -2.682 0.000) 13.808 7.370 ( 0.615 -1.426 0.000) 1.553 7.471 ( -0.116 0.225 0.000) 0.254 7.517 ( 1.937 -0.782 0.000) 2.089 7.755 ( 0.948 -1.517 0.000) 1.789 7.800 ( 19.253 8.270 0.000) 20.954 7.836 ( 4.660 1.117 0.000) 4.792 7.926 ( -1.368 -3.524 0.000) 3.781 8.175 ( 0.754 -0.787 0.000) 1.090 8.281 ( -5.650 -0.772 0.000) 5.702 8.383 ( 6.537 -0.028 0.000) 6.537 8.523 ( 0.517 -1.377 0.000) 1.471 8.557 ( 3.048 2.873 0.000) 4.189 8.793 ( 0.495 3.004 0.000) 3.045 9.011 ( 0.115 5.783 0.000) 5.784 9.125 ( 0.202 -1.383 0.000) 1.397 9.208 ( -1.541 -4.059 0.000) 4.342 ======================= Grid point 2 (3/63) ======================= q-point: ( 0.25 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 6.24e-05 6.24e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.718 ( 14.043 -13.234 0.000) 19.296 0.814 ( 5.473 -18.280 0.000) 19.082 1.287 ( 2.104 -9.886 0.000) 10.107 1.313 ( 0.654 -12.788 0.000) 12.805 1.394 ( -4.275 -8.074 0.000) 9.136 1.498 ( 8.287 -11.908 0.000) 14.508 1.513 ( 5.739 -14.430 0.000) 15.529 1.526 ( 5.752 -6.747 0.000) 8.866 1.663 ( 1.374 -0.255 0.000) 1.397 1.687 ( -2.462 -3.937 0.000) 4.644 1.713 ( 1.034 1.007 0.000) 1.443 1.763 ( 2.669 -2.410 0.000) 3.596 1.891 ( -1.263 4.353 0.000) 4.533 1.922 ( -3.774 0.275 0.000) 3.784 1.999 ( -3.804 2.426 0.000) 4.512 2.006 ( 0.282 -6.982 0.000) 6.988 2.033 ( -2.090 -1.902 0.000) 2.826 2.041 ( -3.100 3.871 0.000) 4.959 2.098 ( 2.897 4.408 0.000) 5.275 2.120 ( -3.052 1.397 0.000) 3.357 2.136 ( -1.579 2.729 0.000) 3.153 2.179 ( 3.456 -0.888 0.000) 3.568 2.209 ( -0.289 6.358 0.000) 6.365 2.248 ( 2.149 -1.034 0.000) 2.385 2.323 ( 4.099 1.936 0.000) 4.533 2.538 ( -1.730 1.356 0.000) 2.198 2.589 ( -2.821 0.488 0.000) 2.862 2.602 ( -4.492 -0.986 0.000) 4.599 2.665 ( -0.911 -0.763 0.000) 1.188 2.685 ( 4.031 -0.935 0.000) 4.138 2.745 ( -4.445 2.593 0.000) 5.146 2.749 ( 0.795 -0.259 0.000) 0.836 2.968 ( -3.952 -1.789 0.000) 4.338 2.980 ( -3.853 -2.108 0.000) 4.392 2.994 ( -3.295 -4.656 0.000) 5.704 3.148 ( 5.448 -3.171 0.000) 6.304 3.375 ( 2.796 0.128 0.000) 2.799 3.595 ( -0.725 -0.528 0.000) 0.897 3.827 ( -0.262 -1.152 0.000) 1.181 3.856 ( 0.079 -0.121 0.000) 0.145 3.940 ( -2.434 -3.887 0.000) 4.586 3.990 ( 1.741 -3.173 0.000) 3.619 4.014 ( 2.608 -4.652 0.000) 5.333 4.036 ( -0.701 -5.373 0.000) 5.418 4.077 ( -0.777 -4.193 0.000) 4.264 4.120 ( -0.098 -2.941 0.000) 2.943 4.288 ( -1.057 -3.562 0.000) 3.716 4.497 ( -0.758 -1.991 0.000) 2.130 4.587 ( -6.125 -1.118 0.000) 6.227 4.598 ( -2.048 1.078 0.000) 2.314 4.710 ( 2.788 -4.441 0.000) 5.244 4.786 ( 1.803 -0.605 0.000) 1.902 4.897 ( -3.691 -3.168 0.000) 4.864 4.923 ( -0.467 -2.041 0.000) 2.094 4.962 ( 0.976 -2.057 0.000) 2.277 5.121 ( -1.503 -1.011 0.000) 1.812 5.121 ( -0.692 -9.771 0.000) 9.795 5.179 ( 0.056 -8.645 0.000) 8.645 5.246 ( 1.309 -4.257 0.000) 4.453 5.274 ( 0.105 3.685 0.000) 3.686 5.284 ( -0.500 -1.438 0.000) 1.523 5.347 ( -6.780 -8.950 0.000) 11.228 5.723 ( 4.650 -4.371 0.000) 6.382 5.826 ( 7.330 -2.548 0.000) 7.760 6.099 ( 0.127 -7.117 0.000) 7.118 6.146 ( -0.961 0.704 0.000) 1.191 6.254 ( -2.810 0.525 0.000) 2.859 6.491 ( -4.812 1.739 0.000) 5.117 7.415 ( 0.993 -2.732 0.000) 2.907 7.470 ( 0.076 -0.325 0.000) 0.334 7.545 ( 1.907 -0.665 0.000) 2.020 7.753 ( 8.692 6.137 0.000) 10.640 7.797 ( 1.571 -1.810 0.000) 2.397 7.849 ( 0.710 -0.536 0.000) 0.890 8.005 ( -2.665 -6.111 0.000) 6.667 8.195 ( 0.072 -0.822 0.000) 0.825 8.274 ( -4.394 -2.033 0.000) 4.842 8.429 ( 5.379 -0.871 0.000) 5.449 8.507 ( 5.643 5.357 0.000) 7.781 8.567 ( 1.593 -2.522 0.000) 2.983 8.725 ( -1.476 3.596 0.000) 3.887 8.910 ( 0.738 5.367 0.000) 5.418 9.160 ( 0.362 -2.084 0.000) 2.115 9.252 ( -1.282 -1.665 0.000) 2.101 ======================= Grid point 3 (4/63) ======================= q-point: ( 0.38 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 6.24e-05 6.24e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.026 ( 9.433 -11.091 0.000) 14.560 1.148 ( 4.241 -12.806 0.000) 13.490 1.423 ( -0.674 -1.891 0.000) 2.008 1.480 ( 2.337 -5.102 0.000) 5.612 1.511 ( -5.598 -9.425 0.000) 10.962 1.600 ( 5.215 -2.519 0.000) 5.792 1.613 ( 4.120 1.689 0.000) 4.453 1.646 ( -2.561 2.501 0.000) 3.580 1.680 ( 3.609 -4.233 0.000) 5.563 1.778 ( 2.180 -0.469 0.000) 2.230 1.779 ( -0.932 -4.230 0.000) 4.332 1.787 ( 0.932 -1.666 0.000) 1.909 1.887 ( -1.198 0.822 0.000) 1.453 1.946 ( -2.550 0.741 0.000) 2.656 1.960 ( -2.591 2.877 0.000) 3.872 1.980 ( -3.481 1.983 0.000) 4.006 2.007 ( -1.358 3.045 0.000) 3.334 2.038 ( -3.680 4.776 0.000) 6.030 2.043 ( 2.736 1.807 0.000) 3.279 2.131 ( -0.589 -0.742 0.000) 0.947 2.179 ( 3.130 -19.029 0.000) 19.285 2.184 ( 0.537 -2.412 0.000) 2.471 2.214 ( 0.413 -1.867 0.000) 1.912 2.279 ( 1.850 4.697 0.000) 5.048 2.291 ( 5.201 -3.852 0.000) 6.473 2.476 ( -2.150 3.847 0.000) 4.407 2.567 ( -2.239 -0.653 0.000) 2.333 2.574 ( -2.085 3.852 0.000) 4.380 2.608 ( -2.125 2.119 0.000) 3.002 2.657 ( -0.474 2.572 0.000) 2.615 2.742 ( 1.766 1.665 0.000) 2.427 2.746 ( -0.671 -0.422 0.000) 0.793 2.991 ( -1.463 -1.062 0.000) 1.808 2.996 ( -4.328 -2.722 0.000) 5.112 3.073 ( -3.227 -6.424 0.000) 7.189 3.217 ( 5.891 0.683 0.000) 5.931 3.424 ( 1.545 -3.502 0.000) 3.828 3.574 ( -0.797 2.522 0.000) 2.645 3.865 ( -0.054 -1.765 0.000) 1.766 3.865 ( 0.074 -1.809 0.000) 1.811 3.995 ( -0.906 -2.753 0.000) 2.898 4.039 ( -0.790 -1.347 0.000) 1.562 4.102 ( 2.400 -2.742 0.000) 3.644 4.122 ( 2.510 -2.874 0.000) 3.816 4.155 ( -2.320 -4.107 0.000) 4.717 4.156 ( -1.589 -1.286 0.000) 2.044 4.337 ( 0.199 -2.728 0.000) 2.735 4.520 ( -4.566 1.525 0.000) 4.814 4.537 ( -1.682 -0.224 0.000) 1.697 4.572 ( -1.151 0.563 0.000) 1.282 4.827 ( 1.252 -5.587 0.000) 5.725 4.831 ( 3.449 -2.286 0.000) 4.138 4.938 ( -1.792 -2.509 0.000) 3.083 4.966 ( 0.616 -2.698 0.000) 2.767 4.986 ( 0.336 -0.099 0.000) 0.350 5.121 ( -0.603 -0.273 0.000) 0.662 5.165 ( -0.339 2.149 0.000) 2.175 5.184 ( -1.325 5.235 0.000) 5.400 5.323 ( -0.687 -7.064 0.000) 7.098 5.338 ( -1.644 -7.407 0.000) 7.588 5.423 ( 2.598 -5.399 0.000) 5.992 5.454 ( -1.718 -4.586 0.000) 4.897 5.835 ( 2.995 -4.442 0.000) 5.357 5.908 ( 2.874 -1.942 0.000) 3.469 6.131 ( 0.546 0.282 0.000) 0.614 6.195 ( -0.155 -0.296 0.000) 0.334 6.245 ( -3.264 -4.353 0.000) 5.441 6.419 ( -1.382 3.751 0.000) 3.998 7.477 ( 1.187 -2.562 0.000) 2.824 7.484 ( -0.006 -1.049 0.000) 1.049 7.565 ( -0.457 -1.250 0.000) 1.331 7.685 ( 5.813 5.998 0.000) 8.353 7.836 ( 2.283 -0.901 0.000) 2.455 7.861 ( -2.383 -1.117 0.000) 2.631 8.106 ( -3.842 -6.370 0.000) 7.439 8.201 ( 0.939 0.617 0.000) 1.124 8.300 ( -3.377 -3.379 0.000) 4.777 8.434 ( 6.424 6.355 0.000) 9.036 8.490 ( 4.813 -2.177 0.000) 5.283 8.635 ( 1.337 -3.631 0.000) 3.869 8.647 ( -3.511 2.921 0.000) 4.567 8.814 ( 0.729 5.398 0.000) 5.447 9.203 ( 0.472 -2.031 0.000) 2.085 9.258 ( -0.908 0.138 0.000) 0.919 ======================= Grid point 4 (5/63) ======================= 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 6.24e-05 6.24e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.232 ( 4.101 -4.837 0.000) 6.341 1.232 ( -4.101 4.837 0.000) 6.341 1.492 ( 2.286 -6.373 0.000) 6.770 1.492 ( -2.286 6.373 0.000) 6.770 1.561 ( -1.105 0.393 0.000) 1.173 1.561 ( 1.105 -0.393 0.000) 1.173 1.659 ( -3.639 -2.913 0.000) 4.661 1.659 ( 3.639 2.913 0.000) 4.661 1.764 ( -1.138 -2.957 0.000) 3.168 1.764 ( 1.138 2.957 0.000) 3.168 1.835 ( -1.865 -0.550 0.000) 1.945 1.835 ( 1.865 0.550 0.000) 1.945 1.873 ( -3.518 1.361 0.000) 3.772 1.873 ( 3.518 -1.361 0.000) 3.772 1.943 ( -0.650 -0.234 0.000) 0.690 1.943 ( 0.650 0.234 0.000) 0.690 1.958 ( 0.030 -1.556 0.000) 1.556 1.958 ( -0.030 1.556 0.000) 1.556 2.079 ( 3.597 -4.419 0.000) 5.698 2.079 ( -3.597 4.419 0.000) 5.698 2.187 ( -0.583 -4.685 0.000) 4.721 2.187 ( 0.583 4.685 0.000) 4.721 2.356 ( 3.220 -6.019 0.000) 6.826 2.356 ( -3.220 6.019 0.000) 6.826 2.418 ( 2.635 -5.316 0.000) 5.933 2.418 ( -2.635 5.316 0.000) 5.933 2.532 ( 0.678 -7.636 0.000) 7.666 2.532 ( -0.678 7.636 0.000) 7.666 2.600 ( 0.507 -0.981 0.000) 1.104 2.600 ( -0.507 0.981 0.000) 1.104 2.728 ( -3.510 -0.853 0.000) 3.612 2.728 ( 3.510 0.853 0.000) 3.612 3.002 ( -1.617 -0.200 0.000) 1.629 3.002 ( 1.617 0.200 0.000) 1.629 3.178 ( -4.658 -6.528 0.000) 8.019 3.178 ( 4.658 6.528 0.000) 8.019 3.505 ( 0.861 -3.877 0.000) 3.972 3.505 ( -0.861 3.877 0.000) 3.972 3.888 ( -0.895 -0.613 0.000) 1.085 3.888 ( 0.895 0.613 0.000) 1.085 4.031 ( 1.363 -0.999 0.000) 1.690 4.031 ( -1.363 0.999 0.000) 1.690 4.148 ( -2.238 0.626 0.000) 2.324 4.148 ( 2.238 -0.626 0.000) 2.324 4.172 ( -3.924 -0.077 0.000) 3.924 4.172 ( 3.924 0.077 0.000) 3.924 4.418 ( 3.516 -4.368 0.000) 5.608 4.418 ( -3.516 4.368 0.000) 5.608 4.557 ( 0.197 -0.846 0.000) 0.869 4.557 ( -0.197 0.846 0.000) 0.869 4.884 ( -2.962 -0.338 0.000) 2.982 4.884 ( 2.962 0.338 0.000) 2.982 4.963 ( -0.807 -1.510 0.000) 1.712 4.963 ( 0.807 1.510 0.000) 1.712 5.065 ( 2.450 -5.680 0.000) 6.186 5.065 ( -2.450 5.680 0.000) 6.186 5.132 ( -0.084 -1.152 0.000) 1.155 5.132 ( 0.084 1.152 0.000) 1.155 5.402 ( -1.275 0.217 0.000) 1.294 5.402 ( 1.275 -0.217 0.000) 1.294 5.486 ( -1.175 0.164 0.000) 1.186 5.486 ( 1.175 -0.164 0.000) 1.186 5.913 ( 0.959 -2.075 0.000) 2.286 5.913 ( -0.959 2.075 0.000) 2.286 6.156 ( 2.623 -1.572 0.000) 3.058 6.156 ( -2.623 1.572 0.000) 3.058 6.334 ( -0.337 -4.922 0.000) 4.934 6.334 ( 0.337 4.922 0.000) 4.934 7.501 ( -0.922 -0.666 0.000) 1.137 7.501 ( 0.922 0.666 0.000) 1.137 7.610 ( -3.544 -4.928 0.000) 6.070 7.610 ( 3.544 4.928 0.000) 6.070 7.858 ( -3.044 -0.399 0.000) 3.070 7.858 ( 3.044 0.399 0.000) 3.070 8.178 ( -3.214 -3.526 0.000) 4.771 8.178 ( 3.214 3.526 0.000) 4.771 8.357 ( -4.585 -5.390 0.000) 7.077 8.357 ( 4.585 5.390 0.000) 7.077 8.568 ( 4.733 -2.682 0.000) 5.440 8.568 ( -4.733 2.682 0.000) 5.440 8.719 ( 0.058 -4.809 0.000) 4.809 8.719 ( -0.058 4.809 0.000) 4.809 9.239 ( 0.609 -1.363 0.000) 1.493 9.239 ( -0.609 1.363 0.000) 1.493 ======================= Grid point 10 (6/63) ======================= q-point: ( 0.12 0.12 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 6.24e-05 6.24e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.227 ( 17.454 0.000 0.000) 17.454 0.228 ( 17.808 0.000 0.000) 17.808 0.531 ( 40.575 0.000 0.000) 40.575 1.052 ( -0.336 -0.000 0.000) 0.336 1.064 ( 5.346 0.000 0.000) 5.346 1.117 ( 14.033 0.000 0.000) 14.033 1.368 ( 1.096 0.000 0.000) 1.096 1.484 ( -3.504 -0.000 0.000) 3.504 1.610 ( -0.739 -0.000 0.000) 0.739 1.642 ( 2.232 0.000 0.000) 2.232 1.696 ( 3.101 0.000 0.000) 3.101 1.797 ( 1.442 0.000 0.000) 1.442 1.842 ( -0.871 -0.000 0.000) 0.871 1.922 ( -1.088 -0.000 0.000) 1.088 1.964 ( -0.024 -0.000 0.000) 0.024 2.023 ( -1.563 -0.000 0.000) 1.563 2.054 ( 2.206 0.000 0.000) 2.206 2.081 ( -8.110 -0.000 0.000) 8.110 2.151 ( -2.210 -0.000 0.000) 2.210 2.170 ( -0.240 -0.000 0.000) 0.240 2.183 ( 2.828 0.000 0.000) 2.828 2.290 ( -9.382 -0.000 0.000) 9.382 2.297 ( 3.152 0.000 0.000) 3.152 2.357 ( 7.177 0.000 0.000) 7.177 2.472 ( 4.508 0.000 0.000) 4.508 2.473 ( -1.670 -0.000 0.000) 1.670 2.511 ( -3.597 -0.000 0.000) 3.597 2.528 ( -3.127 -0.000 0.000) 3.127 2.611 ( 1.906 0.000 0.000) 1.906 2.618 ( 3.846 0.000 0.000) 3.846 2.682 ( -3.669 -0.000 0.000) 3.669 2.831 ( -8.755 -0.000 0.000) 8.755 2.954 ( -1.238 -0.000 0.000) 1.238 2.988 ( -4.351 -0.000 0.000) 4.351 3.025 ( -4.771 -0.000 0.000) 4.771 3.066 ( 3.029 0.000 0.000) 3.029 3.575 ( -1.289 -0.000 0.000) 1.289 3.611 ( 1.206 0.000 0.000) 1.206 3.708 ( -3.529 -0.000 0.000) 3.529 3.742 ( 0.221 0.000 0.000) 0.221 3.864 ( 0.330 0.000 0.000) 0.330 3.868 ( -0.503 -0.000 0.000) 0.503 3.910 ( -1.040 -0.000 0.000) 1.040 3.997 ( -1.707 -0.000 0.000) 1.707 4.053 ( 1.704 0.000 0.000) 1.704 4.064 ( -0.268 -0.000 0.000) 0.268 4.075 ( -0.154 -0.000 0.000) 0.154 4.086 ( 1.356 0.000 0.000) 1.356 4.471 ( -0.182 -0.000 0.000) 0.182 4.599 ( 0.236 0.000 0.000) 0.236 4.669 ( -2.022 -0.000 0.000) 2.022 4.696 ( -0.787 -0.000 0.000) 0.787 4.782 ( 4.217 0.000 0.000) 4.217 4.783 ( -1.324 -0.000 0.000) 1.324 4.848 ( -0.226 -0.000 0.000) 0.226 4.937 ( -1.644 -0.000 0.000) 1.644 4.941 ( 3.249 0.000 0.000) 3.249 4.971 ( 2.261 0.000 0.000) 2.261 5.034 ( 2.631 0.000 0.000) 2.631 5.134 ( -0.300 -0.000 0.000) 0.300 5.356 ( -0.208 -0.000 0.000) 0.208 5.400 ( -4.758 -0.000 0.000) 4.758 5.666 ( 10.141 0.000 0.000) 10.141 5.875 ( -1.518 -0.000 0.000) 1.518 6.031 ( 0.248 0.000 0.000) 0.248 6.124 ( -4.545 -0.000 0.000) 4.545 6.269 ( 4.064 0.000 0.000) 4.064 6.270 ( -2.491 -0.000 0.000) 2.491 7.363 ( 1.211 0.000 0.000) 1.211 7.471 ( -0.435 -0.000 0.000) 0.435 7.530 ( 4.202 0.000 0.000) 4.202 7.749 ( 1.865 0.000 0.000) 1.865 7.822 ( -1.645 -0.000 0.000) 1.645 7.879 ( -2.512 -0.000 0.000) 2.512 8.121 ( -2.507 -0.000 0.000) 2.507 8.235 ( -5.605 -0.000 0.000) 5.605 8.435 ( 7.936 0.000 0.000) 7.936 8.446 ( 4.305 0.000 0.000) 4.305 8.511 ( 0.206 0.000 0.000) 0.206 8.600 ( 3.709 0.000 0.000) 3.709 8.915 ( -0.720 -0.000 0.000) 0.720 9.021 ( -2.767 -0.000 0.000) 2.767 9.113 ( 0.390 0.000 0.000) 0.390 9.127 ( 1.363 0.000 0.000) 1.363 ======================= Grid point 11 (7/63) ======================= q-point: ( 0.25 0.12 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 6.24e-05 6.24e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.529 ( 11.447 -16.263 0.000) 19.888 0.604 ( 15.884 -13.814 0.000) 21.051 0.968 ( 21.176 -20.519 0.000) 29.487 1.126 ( -0.725 -7.644 0.000) 7.678 1.228 ( 9.509 -12.707 0.000) 15.871 1.264 ( 8.384 -4.756 0.000) 9.639 1.443 ( 5.676 -5.945 0.000) 8.220 1.494 ( 0.072 -1.690 0.000) 1.692 1.619 ( -0.722 -1.764 0.000) 1.906 1.653 ( 1.684 0.176 0.000) 1.693 1.743 ( 3.323 -2.104 0.000) 3.933 1.799 ( 1.759 3.791 0.000) 4.180 1.852 ( 0.164 -4.407 0.000) 4.410 1.936 ( -2.088 -1.762 0.000) 2.732 1.964 ( -4.369 3.514 0.000) 5.607 1.966 ( -1.540 -1.308 0.000) 2.021 2.032 ( -5.556 1.243 0.000) 5.693 2.054 ( -3.499 5.102 0.000) 6.187 2.123 ( 1.818 -2.460 0.000) 3.059 2.166 ( 0.175 0.899 0.000) 0.916 2.189 ( -5.449 2.002 0.000) 5.806 2.220 ( 2.508 -1.842 0.000) 3.112 2.244 ( 5.650 6.271 0.000) 8.440 2.352 ( -0.080 8.155 0.000) 8.156 2.372 ( 4.274 1.131 0.000) 4.421 2.522 ( -2.193 -1.278 0.000) 2.539 2.526 ( -6.034 -3.549 0.000) 7.000 2.572 ( -0.208 -1.843 0.000) 1.855 2.614 ( -1.417 -1.396 0.000) 1.989 2.666 ( 3.088 -2.308 0.000) 3.855 2.718 ( 0.327 -3.918 0.000) 3.931 2.764 ( -8.903 1.992 0.000) 9.123 2.895 ( -5.117 0.241 0.000) 5.123 2.931 ( -2.323 0.113 0.000) 2.325 2.960 ( -3.569 1.769 0.000) 3.983 3.113 ( 3.607 -3.265 0.000) 4.865 3.445 ( 5.150 4.648 0.000) 6.937 3.569 ( -2.137 -0.673 0.000) 2.240 3.799 ( -0.968 -4.908 0.000) 5.003 3.803 ( -2.746 -1.330 0.000) 3.051 3.899 ( 0.247 -1.699 0.000) 1.717 3.921 ( -1.917 -5.087 0.000) 5.436 3.940 ( 1.260 -3.111 0.000) 3.357 3.971 ( 0.886 0.680 0.000) 1.117 4.021 ( 0.115 -0.962 0.000) 0.969 4.076 ( 0.628 -1.587 0.000) 1.706 4.199 ( -0.547 -5.204 0.000) 5.233 4.385 ( -15.474 -13.791 0.000) 20.727 4.481 ( -1.232 -1.511 0.000) 1.950 4.599 ( -1.376 0.565 0.000) 1.487 4.682 ( 1.653 -0.536 0.000) 1.738 4.757 ( -6.649 -8.073 0.000) 10.459 4.804 ( 3.869 0.430 0.000) 3.893 4.866 ( -2.182 -7.317 0.000) 7.636 4.877 ( -0.524 -3.387 0.000) 3.428 4.984 ( 3.245 -2.634 0.000) 4.180 4.994 ( -2.612 -6.527 0.000) 7.030 5.093 ( -0.139 -10.420 0.000) 10.421 5.124 ( 3.593 -6.910 0.000) 7.788 5.132 ( -0.536 -0.643 0.000) 0.837 5.329 ( -3.504 3.944 0.000) 5.275 5.333 ( -0.547 2.202 0.000) 2.269 5.722 ( 8.560 -0.223 0.000) 8.563 5.902 ( 7.778 5.233 0.000) 9.374 5.955 ( -0.250 -7.492 0.000) 7.496 6.134 ( -3.401 -0.704 0.000) 3.473 6.246 ( -3.425 0.550 0.000) 3.469 6.410 ( -4.938 -6.301 0.000) 8.005 7.385 ( 1.522 -1.326 0.000) 2.019 7.468 ( -0.295 -0.003 0.000) 0.295 7.561 ( 4.592 0.041 0.000) 4.592 7.777 ( 2.250 -1.395 0.000) 2.647 7.809 ( -1.812 0.028 0.000) 1.812 7.894 ( -3.172 -3.519 0.000) 4.738 8.031 ( 4.364 9.386 0.000) 10.351 8.215 ( -4.230 -1.250 0.000) 4.411 8.256 ( 12.855 8.628 0.000) 15.482 8.462 ( 4.558 1.098 0.000) 4.689 8.542 ( 2.933 -2.039 0.000) 3.572 8.616 ( 5.083 2.419 0.000) 5.630 8.801 ( 0.590 5.056 0.000) 5.091 9.008 ( -0.961 4.034 0.000) 4.147 9.129 ( 0.510 -1.370 0.000) 1.462 9.184 ( -1.616 -4.265 0.000) 4.561 ======================= Grid point 12 (8/63) ======================= q-point: ( 0.38 0.12 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 6.24e-05 6.24e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.907 ( 8.468 -16.246 0.000) 18.321 0.914 ( 14.640 -9.383 0.000) 17.389 1.290 ( -3.705 -10.243 0.000) 10.892 1.346 ( 3.709 -12.286 0.000) 12.834 1.378 ( 4.085 -3.637 0.000) 5.469 1.562 ( 3.834 -4.460 0.000) 5.882 1.591 ( 2.524 -5.183 0.000) 5.765 1.634 ( 5.346 -5.220 0.000) 7.471 1.676 ( 2.311 -2.415 0.000) 3.343 1.703 ( 9.454 -13.467 0.000) 16.454 1.744 ( 2.500 2.234 0.000) 3.353 1.793 ( 2.195 -0.091 0.000) 2.197 1.879 ( -0.148 -0.212 0.000) 0.259 1.887 ( -0.903 -0.090 0.000) 0.907 1.922 ( -7.267 1.752 0.000) 7.475 1.956 ( -7.335 -0.675 0.000) 7.366 1.993 ( -3.646 1.887 0.000) 4.105 2.015 ( -1.464 -3.844 0.000) 4.113 2.088 ( -0.832 -2.528 0.000) 2.661 2.132 ( 0.579 2.965 0.000) 3.021 2.152 ( 4.654 7.129 0.000) 8.514 2.196 ( -0.523 6.645 0.000) 6.666 2.228 ( 2.243 -0.227 0.000) 2.255 2.295 ( 4.862 -2.396 0.000) 5.421 2.364 ( 1.578 2.236 0.000) 2.736 2.500 ( -4.161 1.117 0.000) 4.309 2.534 ( -5.432 -2.503 0.000) 5.981 2.558 ( -2.034 1.913 0.000) 2.792 2.647 ( -1.683 -0.242 0.000) 1.701 2.662 ( -7.386 1.553 0.000) 7.548 2.740 ( 4.123 -2.478 0.000) 4.811 2.767 ( 1.977 -0.307 0.000) 2.001 2.909 ( -4.803 -1.612 0.000) 5.066 2.927 ( -6.889 -5.512 0.000) 8.823 2.937 ( -3.005 -2.224 0.000) 3.739 3.220 ( 5.641 -4.150 0.000) 7.004 3.417 ( 3.362 1.302 0.000) 3.606 3.574 ( -2.725 -1.152 0.000) 2.958 3.826 ( 0.110 -2.238 0.000) 2.241 3.858 ( 0.131 0.426 0.000) 0.446 3.909 ( -2.192 -4.012 0.000) 4.572 3.980 ( -3.374 -3.575 0.000) 4.915 4.043 ( 1.437 -4.593 0.000) 4.813 4.059 ( 4.096 -5.819 0.000) 7.116 4.071 ( 0.409 -3.776 0.000) 3.799 4.113 ( -0.944 -2.167 0.000) 2.363 4.274 ( -0.874 -3.643 0.000) 3.746 4.459 ( -8.656 -4.236 0.000) 9.637 4.503 ( -2.094 -1.658 0.000) 2.671 4.570 ( -2.109 0.639 0.000) 2.203 4.748 ( 2.845 -4.005 0.000) 4.912 4.825 ( 4.134 -0.978 0.000) 4.248 4.856 ( -2.263 -5.085 0.000) 5.566 4.911 ( -1.486 -2.829 0.000) 3.195 4.977 ( 1.181 -2.092 0.000) 2.403 5.088 ( -3.810 -3.612 0.000) 5.250 5.121 ( 0.732 -9.653 0.000) 9.681 5.167 ( -1.506 -5.060 0.000) 5.280 5.235 ( -1.816 2.667 0.000) 3.226 5.265 ( -0.244 0.128 0.000) 0.275 5.303 ( 2.276 -8.337 0.000) 8.642 5.307 ( -0.682 -7.317 0.000) 7.348 5.798 ( 6.475 -2.541 0.000) 6.955 5.911 ( 5.601 -0.345 0.000) 5.612 6.102 ( 0.291 -7.428 0.000) 7.434 6.123 ( -2.609 -0.426 0.000) 2.644 6.207 ( -4.265 0.951 0.000) 4.370 6.442 ( -2.250 -0.298 0.000) 2.270 7.430 ( 1.059 -2.467 0.000) 2.685 7.471 ( 0.054 -0.471 0.000) 0.474 7.577 ( 2.757 0.968 0.000) 2.922 7.800 ( -0.622 0.361 0.000) 0.719 7.824 ( 2.536 -1.846 0.000) 3.136 7.896 ( 4.227 7.599 0.000) 8.695 7.964 ( -3.413 -5.874 0.000) 6.793 8.226 ( -3.008 -2.357 0.000) 3.821 8.237 ( 6.850 1.946 0.000) 7.121 8.479 ( 2.375 -0.968 0.000) 2.565 8.576 ( 3.527 4.703 0.000) 5.879 8.604 ( 3.804 -1.943 0.000) 4.271 8.704 ( -0.965 5.166 0.000) 5.255 8.921 ( 0.775 5.067 0.000) 5.126 9.166 ( 0.533 -2.068 0.000) 2.135 9.233 ( -1.478 -2.121 0.000) 2.585 ======================= Grid point 13 (9/63) ======================= q-point: ( 0.50 0.12 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 6.24e-05 6.24e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.149 ( 8.746 -7.372 0.000) 11.438 1.201 ( 3.308 -8.508 0.000) 9.128 1.415 ( -2.060 -5.109 0.000) 5.509 1.473 ( 1.997 -4.740 0.000) 5.144 1.530 ( 5.198 -3.426 0.000) 6.225 1.609 ( -1.780 3.731 0.000) 4.134 1.658 ( 1.765 2.536 0.000) 3.090 1.667 ( 3.041 -2.780 0.000) 4.120 1.687 ( -1.557 -4.911 0.000) 5.152 1.785 ( -0.876 -3.549 0.000) 3.656 1.786 ( 1.025 -2.666 0.000) 2.856 1.814 ( 2.286 0.394 0.000) 2.320 1.883 ( -0.167 1.072 0.000) 1.085 1.894 ( -4.115 -1.930 0.000) 4.545 1.924 ( -2.632 2.930 0.000) 3.938 1.927 ( -2.260 -2.517 0.000) 3.383 1.998 ( -1.854 4.860 0.000) 5.202 1.998 ( -1.124 5.323 0.000) 5.440 2.081 ( 2.562 2.406 0.000) 3.515 2.115 ( -1.905 -1.954 0.000) 2.728 2.169 ( -2.235 4.768 0.000) 5.265 2.237 ( 2.448 -6.827 0.000) 7.252 2.243 ( 6.078 -15.541 0.000) 16.687 2.299 ( 1.285 5.556 0.000) 5.703 2.364 ( 5.878 -1.888 0.000) 6.173 2.444 ( -2.006 1.802 0.000) 2.696 2.541 ( -1.861 -1.964 0.000) 2.706 2.550 ( -1.843 2.109 0.000) 2.801 2.578 ( -2.448 1.391 0.000) 2.816 2.624 ( -3.654 -0.874 0.000) 3.757 2.758 ( 1.826 3.897 0.000) 4.304 2.772 ( 2.727 1.076 0.000) 2.932 2.936 ( -4.677 -3.919 0.000) 6.102 2.971 ( -1.652 -2.983 0.000) 3.410 3.016 ( -5.343 -7.443 0.000) 9.162 3.296 ( 6.007 1.421 0.000) 6.173 3.443 ( 1.172 -2.379 0.000) 2.652 3.551 ( -2.776 1.875 0.000) 3.350 3.854 ( -0.819 -1.505 0.000) 1.713 3.878 ( 1.389 -2.212 0.000) 2.612 3.987 ( -0.337 -4.085 0.000) 4.099 4.009 ( -3.391 -1.759 0.000) 3.820 4.120 ( -0.834 -2.950 0.000) 3.066 4.130 ( -1.899 -1.065 0.000) 2.178 4.140 ( 1.386 -2.307 0.000) 2.692 4.180 ( 5.610 -2.708 0.000) 6.229 4.344 ( 0.806 -4.481 0.000) 4.553 4.439 ( -6.851 0.699 0.000) 6.887 4.528 ( -0.359 -1.814 0.000) 1.850 4.556 ( -1.262 -0.203 0.000) 1.278 4.836 ( 0.078 -3.348 0.000) 3.349 4.888 ( 4.819 -2.287 0.000) 5.335 4.921 ( -0.532 -2.499 0.000) 2.555 4.974 ( 0.640 -4.074 0.000) 4.124 4.991 ( 0.428 0.128 0.000) 0.447 5.104 ( -3.063 -1.025 0.000) 3.230 5.148 ( -2.693 4.050 0.000) 4.863 5.160 ( -0.291 2.028 0.000) 2.049 5.327 ( 1.151 -8.184 0.000) 8.264 5.333 ( 0.671 -5.996 0.000) 6.033 5.434 ( -1.451 -4.808 0.000) 5.022 5.444 ( 0.605 -4.857 0.000) 4.895 5.888 ( 5.215 -2.568 0.000) 5.813 5.945 ( 2.596 0.605 0.000) 2.666 6.130 ( -0.811 -1.787 0.000) 1.963 6.153 ( -5.934 0.964 0.000) 6.012 6.231 ( 0.769 -5.784 0.000) 5.835 6.409 ( -0.092 2.755 0.000) 2.757 7.484 ( -0.095 -0.730 0.000) 0.736 7.486 ( 0.082 -2.963 0.000) 2.964 7.562 ( 0.219 1.340 0.000) 1.357 7.751 ( 3.973 6.560 0.000) 7.670 7.828 ( -2.412 -0.168 0.000) 2.418 7.873 ( 3.261 -1.080 0.000) 3.435 8.060 ( -3.063 -6.452 0.000) 7.142 8.248 ( 6.013 1.617 0.000) 6.227 8.257 ( -3.229 -2.828 0.000) 4.292 8.494 ( 1.410 5.531 0.000) 5.708 8.534 ( 1.994 -3.166 0.000) 3.742 8.599 ( -2.898 4.619 0.000) 5.453 8.663 ( 2.631 -2.202 0.000) 3.431 8.825 ( 0.955 5.671 0.000) 5.751 9.209 ( 0.497 -2.045 0.000) 2.105 9.247 ( -0.804 -0.179 0.000) 0.823 ======================= Grid point 14 (10/63) ======================= q-point: (-0.38 0.12 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 6.24e-05 6.24e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.181 ( -3.413 8.307 0.000) 8.981 1.274 ( 1.952 0.118 0.000) 1.956 1.484 ( 1.419 5.475 0.000) 5.656 1.516 ( 0.562 -0.871 0.000) 1.037 1.559 ( 0.816 -6.635 0.000) 6.685 1.571 ( -0.146 0.461 0.000) 0.484 1.630 ( -0.191 2.259 0.000) 2.267 1.696 ( 0.780 3.007 0.000) 3.106 1.745 ( -1.751 -2.127 0.000) 2.755 1.766 ( -0.024 8.332 0.000) 8.332 1.805 ( -2.146 0.199 0.000) 2.155 1.849 ( 1.641 1.687 0.000) 2.354 1.863 ( 0.751 -3.552 0.000) 3.631 1.924 ( 3.364 -3.683 0.000) 4.988 1.927 ( -1.612 -1.726 0.000) 2.362 1.943 ( -0.628 -1.944 0.000) 2.043 1.955 ( -0.533 -4.878 0.000) 4.907 1.957 ( 0.147 -0.410 0.000) 0.435 2.032 ( -3.114 4.694 0.000) 5.633 2.114 ( 1.709 -3.892 0.000) 4.250 2.180 ( -0.587 -4.413 0.000) 4.452 2.197 ( 0.867 4.904 0.000) 4.980 2.320 ( -2.036 4.551 0.000) 4.986 2.386 ( -2.116 7.456 0.000) 7.750 2.391 ( 1.869 -6.596 0.000) 6.856 2.453 ( 2.635 -3.635 0.000) 4.490 2.532 ( 0.626 10.648 0.000) 10.666 2.548 ( 1.474 -4.746 0.000) 4.969 2.592 ( -0.811 -0.579 0.000) 0.996 2.606 ( 0.455 -2.071 0.000) 2.120 2.689 ( -2.321 -1.750 0.000) 2.907 2.772 ( 3.056 0.792 0.000) 3.157 2.975 ( -2.202 -2.626 0.000) 3.427 3.015 ( 0.483 -1.791 0.000) 1.855 3.121 ( -3.790 -5.980 0.000) 7.079 3.232 ( 3.340 7.561 0.000) 8.266 3.488 ( -1.569 3.246 0.000) 3.605 3.510 ( 0.043 -3.992 0.000) 3.993 3.878 ( -0.591 -0.488 0.000) 0.767 3.899 ( 0.695 1.003 0.000) 1.220 4.014 ( -1.116 -0.603 0.000) 1.268 4.044 ( 0.549 -1.431 0.000) 1.533 4.120 ( -1.769 0.779 0.000) 1.933 4.134 ( -1.760 0.067 0.000) 1.761 4.175 ( 1.623 -0.381 0.000) 1.667 4.231 ( 4.734 1.249 0.000) 4.896 4.372 ( -3.444 2.017 0.000) 3.991 4.459 ( 2.617 -6.066 0.000) 6.607 4.553 ( -0.358 0.257 0.000) 0.440 4.558 ( -0.012 -1.379 0.000) 1.379 4.850 ( -1.926 1.048 0.000) 2.193 4.918 ( 1.995 3.089 0.000) 3.677 4.962 ( 0.858 -2.126 0.000) 2.293 4.978 ( 1.301 0.771 0.000) 1.512 5.025 ( -3.388 4.235 0.000) 5.424 5.084 ( 0.548 -5.675 0.000) 5.702 5.129 ( -0.222 -1.466 0.000) 1.483 5.130 ( -0.264 0.868 0.000) 0.908 5.400 ( 0.877 0.132 0.000) 0.887 5.430 ( 2.822 -0.167 0.000) 2.827 5.461 ( -2.413 0.515 0.000) 2.467 5.488 ( -0.788 -0.728 0.000) 1.072 5.909 ( 0.112 3.911 0.000) 3.912 5.937 ( 2.744 1.002 0.000) 2.921 6.107 ( -4.556 -0.519 0.000) 4.586 6.173 ( 0.322 -2.337 0.000) 2.359 6.337 ( 0.567 -5.178 0.000) 5.208 6.345 ( 1.091 4.230 0.000) 4.368 7.490 ( -0.730 0.035 0.000) 0.731 7.511 ( 0.576 1.332 0.000) 1.451 7.565 ( -2.924 -3.548 0.000) 4.597 7.647 ( 2.075 5.951 0.000) 6.302 7.826 ( -1.720 -0.502 0.000) 1.792 7.897 ( 2.644 0.658 0.000) 2.725 8.161 ( 0.633 -4.784 0.000) 4.825 8.237 ( 5.288 4.176 0.000) 6.738 8.288 ( -5.686 -3.810 0.000) 6.844 8.400 ( 1.739 4.940 0.000) 5.237 8.498 ( -5.372 3.062 0.000) 6.183 8.612 ( 2.080 -3.400 0.000) 3.986 8.723 ( 0.436 5.609 0.000) 5.626 8.725 ( 0.717 -3.507 0.000) 3.579 9.232 ( -0.398 1.266 0.000) 1.327 9.246 ( 0.469 -1.483 0.000) 1.555 ======================= Grid point 15 (11/63) ======================= q-point: (-0.25 0.12 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 6.24e-05 6.24e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.931 ( -4.369 14.508 0.000) 15.151 1.107 ( -1.841 14.587 0.000) 14.702 1.447 ( 2.422 6.094 0.000) 6.557 1.468 ( -0.015 5.248 0.000) 5.248 1.544 ( -2.699 4.632 0.000) 5.360 1.560 ( -3.074 -2.323 0.000) 3.853 1.577 ( 3.410 7.374 0.000) 8.125 1.627 ( -3.357 5.586 0.000) 6.517 1.675 ( 1.182 -1.730 0.000) 2.095 1.752 ( -0.986 0.868 0.000) 1.314 1.781 ( -0.415 -0.365 0.000) 0.552 1.796 ( 0.912 5.423 0.000) 5.499 1.910 ( 1.695 -2.351 0.000) 2.899 1.963 ( 0.460 -1.254 0.000) 1.336 1.970 ( -0.414 -1.974 0.000) 2.017 1.996 ( -0.224 -4.701 0.000) 4.706 2.023 ( 0.479 0.392 0.000) 0.619 2.028 ( 0.167 -2.100 0.000) 2.107 2.082 ( 2.063 -6.358 0.000) 6.685 2.135 ( 0.507 0.873 0.000) 1.010 2.166 ( 0.612 15.981 0.000) 15.993 2.172 ( -0.893 8.283 0.000) 8.331 2.214 ( -0.012 -2.480 0.000) 2.480 2.240 ( -2.152 5.919 0.000) 6.299 2.253 ( -1.812 -3.172 0.000) 3.654 2.494 ( 0.658 -3.935 0.000) 3.990 2.598 ( 2.220 -0.919 0.000) 2.403 2.599 ( 1.344 -5.999 0.000) 6.147 2.627 ( 0.582 -1.776 0.000) 1.869 2.640 ( -2.112 -1.729 0.000) 2.730 2.728 ( -0.503 -2.081 0.000) 2.141 2.766 ( 1.311 1.484 0.000) 1.980 3.009 ( 1.073 -1.223 0.000) 1.627 3.039 ( 2.002 0.336 0.000) 2.030 3.098 ( 0.771 7.308 0.000) 7.348 3.155 ( -3.062 0.197 0.000) 3.068 3.408 ( -0.808 4.088 0.000) 4.167 3.577 ( -0.027 -2.671 0.000) 2.672 3.858 ( -0.252 1.821 0.000) 1.839 3.872 ( 0.288 1.541 0.000) 1.568 4.008 ( 0.845 1.472 0.000) 1.697 4.034 ( -0.712 2.163 0.000) 2.277 4.075 ( -1.419 3.072 0.000) 3.384 4.110 ( -0.030 2.102 0.000) 2.102 4.170 ( 0.545 1.792 0.000) 1.874 4.179 ( 1.153 5.519 0.000) 5.638 4.338 ( 0.135 1.202 0.000) 1.209 4.535 ( 0.210 1.474 0.000) 1.489 4.580 ( 2.213 -4.268 0.000) 4.807 4.583 ( 0.466 -1.296 0.000) 1.377 4.803 ( -1.046 2.096 0.000) 2.342 4.811 ( -0.904 7.086 0.000) 7.144 4.959 ( -0.276 1.831 0.000) 1.852 4.961 ( 1.282 2.185 0.000) 2.534 4.984 ( -0.074 0.580 0.000) 0.585 5.128 ( 0.420 -0.370 0.000) 0.560 5.168 ( 0.165 -2.342 0.000) 2.348 5.180 ( -0.963 -4.506 0.000) 4.608 5.344 ( 2.448 6.212 0.000) 6.677 5.360 ( 1.045 7.555 0.000) 7.627 5.383 ( -3.272 5.745 0.000) 6.611 5.479 ( 1.688 2.582 0.000) 3.085 5.810 ( -0.948 6.027 0.000) 6.102 5.877 ( -1.607 4.974 0.000) 5.227 6.122 ( -0.602 -2.021 0.000) 2.109 6.190 ( -0.332 1.742 0.000) 1.773 6.280 ( 1.571 2.572 0.000) 3.014 6.437 ( 1.037 -4.983 0.000) 5.090 7.463 ( -0.669 2.374 0.000) 2.466 7.484 ( -0.049 1.254 0.000) 1.255 7.570 ( 0.248 2.922 0.000) 2.932 7.622 ( -3.030 -4.127 0.000) 5.120 7.816 ( -0.792 0.830 0.000) 1.148 7.883 ( 0.897 1.897 0.000) 2.099 8.148 ( 2.091 7.155 0.000) 7.454 8.219 ( 2.590 0.301 0.000) 2.607 8.348 ( 4.231 2.900 0.000) 5.129 8.352 ( -5.155 -7.087 0.000) 8.764 8.418 ( -5.759 1.675 0.000) 5.998 8.627 ( -0.170 4.484 0.000) 4.487 8.679 ( 1.230 -2.607 0.000) 2.882 8.808 ( -0.219 -5.006 0.000) 5.011 9.198 ( -0.190 2.027 0.000) 2.036 9.268 ( 0.408 -0.398 0.000) 0.570 ======================= Grid point 16 (12/63) ======================= q-point: (-0.12 0.12 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 6.24e-05 6.24e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.613 ( 0.000 16.783 0.000) 16.783 0.777 ( 0.000 19.108 0.000) 19.108 1.272 ( 0.000 10.729 0.000) 10.729 1.321 ( 0.000 9.947 0.000) 9.947 1.419 ( 0.000 26.712 0.000) 26.712 1.438 ( 0.000 11.937 0.000) 11.937 1.473 ( 0.000 4.975 0.000) 4.975 1.486 ( 0.000 4.384 0.000) 4.384 1.648 ( -0.000 -2.263 0.000) 2.263 1.710 ( 0.000 0.839 0.000) 0.839 1.724 ( 0.000 5.705 0.000) 5.705 1.725 ( 0.000 1.565 0.000) 1.565 1.902 ( -0.000 -5.284 0.000) 5.284 1.955 ( 0.000 1.272 0.000) 1.272 1.999 ( 0.000 5.624 0.000) 5.624 2.027 ( -0.000 -3.652 0.000) 3.652 2.043 ( -0.000 -4.974 0.000) 4.974 2.049 ( -0.000 -0.004 0.000) 0.004 2.091 ( -0.000 -3.086 0.000) 3.086 2.116 ( 0.000 5.556 0.000) 5.556 2.161 ( -0.000 -2.186 0.000) 2.186 2.178 ( -0.000 -4.883 0.000) 4.883 2.208 ( -0.000 -6.144 0.000) 6.144 2.234 ( 0.000 1.213 0.000) 1.213 2.285 ( -0.000 -1.231 0.000) 1.231 2.549 ( -0.000 -1.467 0.000) 1.467 2.624 ( 0.000 0.059 0.000) 0.059 2.636 ( 0.000 0.513 0.000) 0.513 2.642 ( 0.000 0.677 0.000) 0.677 2.668 ( 0.000 0.936 0.000) 0.936 2.744 ( 0.000 0.159 0.000) 0.159 2.773 ( -0.000 -3.254 0.000) 3.254 2.998 ( 0.000 2.262 0.000) 2.262 3.013 ( 0.000 3.960 0.000) 3.960 3.020 ( 0.000 1.053 0.000) 1.053 3.099 ( 0.000 3.612 0.000) 3.612 3.355 ( 0.000 0.475 0.000) 0.475 3.599 ( 0.000 0.232 0.000) 0.232 3.830 ( 0.000 0.676 0.000) 0.676 3.856 ( 0.000 0.353 0.000) 0.353 3.964 ( 0.000 3.513 0.000) 3.513 3.975 ( 0.000 3.411 0.000) 3.411 3.988 ( 0.000 5.066 0.000) 5.066 4.043 ( 0.000 4.870 0.000) 4.870 4.083 ( 0.000 4.360 0.000) 4.360 4.119 ( 0.000 3.432 0.000) 3.432 4.296 ( 0.000 3.578 0.000) 3.578 4.502 ( 0.000 1.883 0.000) 1.883 4.614 ( -0.000 -1.868 0.000) 1.868 4.625 ( 0.000 0.304 0.000) 0.304 4.688 ( 0.000 5.085 0.000) 5.085 4.775 ( 0.000 0.739 0.000) 0.739 4.926 ( 0.000 1.806 0.000) 1.806 4.927 ( 0.000 1.476 0.000) 1.476 4.955 ( 0.000 2.209 0.000) 2.209 5.129 ( 0.000 9.532 0.000) 9.532 5.131 ( 0.000 0.365 0.000) 0.365 5.176 ( 0.000 8.492 0.000) 8.492 5.229 ( 0.000 8.270 0.000) 8.270 5.269 ( -0.000 -2.477 0.000) 2.477 5.293 ( -0.000 -2.769 0.000) 2.769 5.417 ( 0.000 4.482 0.000) 4.482 5.691 ( 0.000 5.592 0.000) 5.592 5.761 ( 0.000 5.955 0.000) 5.955 6.098 ( 0.000 6.842 0.000) 6.842 6.152 ( -0.000 -1.125 0.000) 1.125 6.273 ( -0.000 -0.347 0.000) 0.347 6.532 ( -0.000 -4.315 0.000) 4.315 7.408 ( 0.000 2.740 0.000) 2.740 7.470 ( 0.000 0.253 0.000) 0.253 7.532 ( 0.000 1.416 0.000) 1.416 7.676 ( -0.000 -2.786 0.000) 2.786 7.786 ( 0.000 1.866 0.000) 1.866 7.849 ( 0.000 1.594 0.000) 1.594 8.024 ( 0.000 6.280 0.000) 6.280 8.203 ( 0.000 1.650 0.000) 1.650 8.326 ( 0.000 1.597 0.000) 1.597 8.367 ( 0.000 1.089 0.000) 1.089 8.464 ( -0.000 -5.868 0.000) 5.868 8.558 ( 0.000 2.699 0.000) 2.699 8.735 ( -0.000 -3.100 0.000) 3.100 8.905 ( -0.000 -5.361 0.000) 5.361 9.158 ( 0.000 2.089 0.000) 2.089 9.261 ( 0.000 1.375 0.000) 1.375 ======================= Grid point 19 (13/63) ======================= q-point: ( 0.25 0.25 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 6.24e-05 6.24e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.448 ( 16.585 0.000 0.000) 16.585 0.458 ( 17.759 0.000 0.000) 17.759 1.030 ( -3.456 -0.000 0.000) 3.456 1.038 ( 37.756 0.000 0.000) 37.756 1.117 ( 0.571 0.000 0.000) 0.571 1.329 ( 16.951 0.000 0.000) 16.951 1.398 ( 3.708 0.000 0.000) 3.708 1.466 ( 2.497 0.000 0.000) 2.497 1.594 ( -1.507 -0.000 0.000) 1.507 1.683 ( 4.039 0.000 0.000) 4.039 1.743 ( 4.014 0.000 0.000) 4.014 1.810 ( 0.450 0.000 0.000) 0.450 1.854 ( 2.674 0.000 0.000) 2.674 1.892 ( -2.763 -0.000 0.000) 2.763 1.972 ( -8.281 -0.000 0.000) 8.281 1.980 ( 1.798 0.000 0.000) 1.798 1.984 ( -4.674 -0.000 0.000) 4.674 2.077 ( 0.947 0.000 0.000) 0.947 2.126 ( -1.523 -0.000 0.000) 1.523 2.159 ( -10.627 -0.000 0.000) 10.627 2.170 ( 0.358 0.000 0.000) 0.358 2.227 ( 3.848 0.000 0.000) 3.848 2.335 ( 2.038 0.000 0.000) 2.038 2.425 ( -6.360 -0.000 0.000) 6.360 2.453 ( 7.496 0.000 0.000) 7.496 2.471 ( -2.793 -0.000 0.000) 2.793 2.486 ( -2.192 -0.000 0.000) 2.192 2.519 ( 2.802 0.000 0.000) 2.802 2.599 ( -9.608 -0.000 0.000) 9.608 2.647 ( 3.396 0.000 0.000) 3.396 2.655 ( 1.434 0.000 0.000) 1.434 2.730 ( -5.696 -0.000 0.000) 5.696 2.885 ( -10.095 -0.000 0.000) 10.095 2.920 ( -3.923 -0.000 0.000) 3.923 2.974 ( -3.411 -0.000 0.000) 3.411 3.094 ( 1.425 0.000 0.000) 1.425 3.548 ( -2.710 -0.000 0.000) 2.710 3.633 ( 2.140 0.000 0.000) 2.140 3.665 ( -2.699 -0.000 0.000) 2.699 3.740 ( -0.540 -0.000 0.000) 0.540 3.848 ( -2.630 -0.000 0.000) 2.630 3.874 ( 1.151 0.000 0.000) 1.151 3.898 ( -0.881 -0.000 0.000) 0.881 3.971 ( -2.037 -0.000 0.000) 2.037 4.063 ( 0.156 0.000 0.000) 0.156 4.066 ( 0.101 0.000 0.000) 0.101 4.075 ( 0.242 0.000 0.000) 0.242 4.107 ( 1.763 0.000 0.000) 1.763 4.477 ( 1.076 0.000 0.000) 1.076 4.608 ( 1.217 0.000 0.000) 1.217 4.640 ( -2.284 -0.000 0.000) 2.284 4.680 ( -1.551 -0.000 0.000) 1.551 4.762 ( -1.983 -0.000 0.000) 1.983 4.839 ( -1.064 -0.000 0.000) 1.064 4.844 ( 4.811 0.000 0.000) 4.811 4.915 ( -1.520 -0.000 0.000) 1.520 4.993 ( 4.375 0.000 0.000) 4.375 5.007 ( 3.088 0.000 0.000) 3.088 5.078 ( 3.815 0.000 0.000) 3.815 5.130 ( -0.164 -0.000 0.000) 0.164 5.346 ( -1.446 -0.000 0.000) 1.446 5.349 ( -2.980 -0.000 0.000) 2.980 5.808 ( 11.272 0.000 0.000) 11.272 5.850 ( -2.300 -0.000 0.000) 2.300 6.036 ( 0.463 0.000 0.000) 0.463 6.067 ( -3.984 -0.000 0.000) 3.984 6.228 ( -3.957 -0.000 0.000) 3.957 6.318 ( 3.270 0.000 0.000) 3.270 7.384 ( 1.957 0.000 0.000) 1.957 7.465 ( -0.517 -0.000 0.000) 0.517 7.599 ( 5.870 0.000 0.000) 5.870 7.778 ( 2.111 0.000 0.000) 2.111 7.796 ( -2.140 -0.000 0.000) 2.140 7.839 ( -3.137 -0.000 0.000) 3.137 8.084 ( -2.871 -0.000 0.000) 2.871 8.177 ( -3.344 -0.000 0.000) 3.344 8.513 ( 0.148 0.000 0.000) 0.148 8.520 ( 6.911 0.000 0.000) 6.911 8.531 ( 6.637 0.000 0.000) 6.637 8.658 ( 4.706 0.000 0.000) 4.706 8.904 ( -0.946 -0.000 0.000) 0.946 8.970 ( -4.995 -0.000 0.000) 4.995 9.119 ( 0.595 0.000 0.000) 0.595 9.148 ( 1.719 0.000 0.000) 1.719 ======================= Grid point 20 (14/63) ======================= q-point: ( 0.38 0.25 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 6.24e-05 6.24e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.690 ( 12.901 -12.793 0.000) 18.168 0.784 ( 13.115 -15.674 0.000) 20.437 1.083 ( -5.619 -7.935 0.000) 9.723 1.152 ( 2.204 -6.927 0.000) 7.269 1.384 ( 9.507 0.092 0.000) 9.508 1.432 ( 22.345 -14.231 0.000) 26.492 1.513 ( 2.940 -4.294 0.000) 5.204 1.535 ( 7.936 -3.897 0.000) 8.841 1.630 ( 3.825 -4.173 0.000) 5.660 1.700 ( 5.846 0.998 0.000) 5.931 1.786 ( 3.156 -1.759 0.000) 3.613 1.809 ( -0.407 3.179 0.000) 3.205 1.849 ( -1.472 -2.712 0.000) 3.086 1.884 ( -6.745 2.735 0.000) 7.279 1.928 ( 1.143 0.492 0.000) 1.244 1.945 ( -1.976 -1.402 0.000) 2.423 1.968 ( -5.289 -0.919 0.000) 5.368 2.017 ( -1.965 8.315 0.000) 8.544 2.067 ( -5.699 1.488 0.000) 5.890 2.171 ( 0.471 0.745 0.000) 0.881 2.186 ( 1.522 -6.974 0.000) 7.138 2.258 ( 2.896 -0.505 0.000) 2.939 2.295 ( 0.760 3.473 0.000) 3.555 2.350 ( 0.248 7.556 0.000) 7.560 2.399 ( -3.445 3.621 0.000) 4.998 2.436 ( -5.107 -2.384 0.000) 5.636 2.499 ( -1.036 0.496 0.000) 1.148 2.573 ( -0.701 -1.232 0.000) 1.417 2.580 ( -2.233 -4.513 0.000) 5.035 2.653 ( -6.520 2.419 0.000) 6.955 2.706 ( 2.889 -2.046 0.000) 3.541 2.737 ( 1.934 -4.870 0.000) 5.240 2.804 ( -7.876 0.102 0.000) 7.876 2.893 ( -3.752 -0.485 0.000) 3.783 2.912 ( -3.391 2.961 0.000) 4.502 3.152 ( 2.452 -4.994 0.000) 5.564 3.506 ( 4.107 5.382 0.000) 6.770 3.533 ( -3.034 -0.508 0.000) 3.076 3.768 ( -2.435 -3.873 0.000) 4.575 3.784 ( -1.181 -4.596 0.000) 4.745 3.880 ( -3.417 -3.619 0.000) 4.978 3.902 ( 0.204 -0.260 0.000) 0.331 3.967 ( 2.275 -6.271 0.000) 6.671 3.976 ( -0.018 -2.367 0.000) 2.367 4.032 ( 1.331 0.185 0.000) 1.343 4.074 ( -0.840 -1.124 0.000) 1.403 4.195 ( -0.170 -4.417 0.000) 4.421 4.220 ( -9.130 -12.501 0.000) 15.480 4.484 ( 0.789 -0.152 0.000) 0.804 4.583 ( -1.052 2.164 0.000) 2.406 4.705 ( -2.370 -7.405 0.000) 7.775 4.705 ( 1.990 -2.773 0.000) 3.414 4.829 ( -3.436 -5.398 0.000) 6.399 4.856 ( 4.002 0.829 0.000) 4.087 4.873 ( -0.148 -5.794 0.000) 5.796 4.964 ( -1.931 -4.792 0.000) 5.167 5.029 ( 3.397 -1.452 0.000) 3.695 5.109 ( 1.732 -8.216 0.000) 8.397 5.132 ( 0.394 -0.522 0.000) 0.654 5.169 ( 2.980 -6.500 0.000) 7.150 5.293 ( -1.975 3.621 0.000) 4.125 5.318 ( -1.650 1.763 0.000) 2.414 5.816 ( 4.867 -0.051 0.000) 4.867 5.970 ( 3.187 -6.896 0.000) 7.597 5.970 ( 3.474 2.995 0.000) 4.587 6.085 ( -3.738 -1.324 0.000) 3.966 6.194 ( -4.417 0.648 0.000) 4.464 6.388 ( 0.136 -3.777 0.000) 3.780 7.406 ( 1.660 -0.999 0.000) 1.938 7.464 ( -0.243 -0.263 0.000) 0.358 7.623 ( 4.460 1.214 0.000) 4.623 7.785 ( -1.785 -0.227 0.000) 1.799 7.803 ( 1.130 -1.687 0.000) 2.031 7.856 ( -1.953 -3.300 0.000) 3.835 8.032 ( -1.448 4.023 0.000) 4.276 8.173 ( -2.225 -1.426 0.000) 2.642 8.421 ( 11.395 10.218 0.000) 15.305 8.493 ( 0.975 1.154 0.000) 1.511 8.595 ( 4.329 -1.875 0.000) 4.718 8.662 ( 1.053 3.252 0.000) 3.419 8.813 ( 1.600 5.220 0.000) 5.459 8.982 ( -2.735 0.440 0.000) 2.770 9.136 ( 0.548 -1.343 0.000) 1.451 9.174 ( -0.073 -2.349 0.000) 2.351 ======================= Grid point 21 (15/63) ======================= q-point: ( 0.50 0.25 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 6.24e-05 6.24e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.019 ( 8.437 -13.432 0.000) 15.862 1.074 ( 9.723 -7.561 0.000) 12.317 1.222 ( -5.813 -10.231 0.000) 11.767 1.378 ( 0.330 -14.919 0.000) 14.922 1.467 ( 8.348 -2.085 0.000) 8.605 1.583 ( -2.005 -4.226 0.000) 4.678 1.598 ( 3.556 -0.845 0.000) 3.655 1.699 ( 5.249 -0.580 0.000) 5.281 1.720 ( -0.897 3.364 0.000) 3.482 1.749 ( 1.166 -2.521 0.000) 2.778 1.766 ( -4.405 2.258 0.000) 4.950 1.835 ( 2.497 -1.593 0.000) 2.962 1.860 ( -4.988 -0.632 0.000) 5.028 1.860 ( -0.950 5.234 0.000) 5.319 1.907 ( 1.974 -0.727 0.000) 2.103 1.928 ( 0.565 -3.456 0.000) 3.502 1.966 ( 8.931 -10.357 0.000) 13.675 2.001 ( 0.171 -2.528 0.000) 2.534 2.074 ( -2.094 -2.526 0.000) 3.281 2.145 ( 1.187 2.310 0.000) 2.597 2.196 ( 0.468 4.571 0.000) 4.595 2.204 ( 2.702 6.725 0.000) 7.248 2.247 ( 0.917 2.684 0.000) 2.837 2.340 ( -5.638 -1.352 0.000) 5.797 2.356 ( 4.298 -4.800 0.000) 6.443 2.459 ( -1.559 2.933 0.000) 3.322 2.469 ( -4.288 -4.044 0.000) 5.894 2.538 ( -1.012 3.952 0.000) 4.079 2.568 ( -6.569 -0.840 0.000) 6.622 2.629 ( -0.805 0.595 0.000) 1.001 2.793 ( 1.412 -0.687 0.000) 1.570 2.793 ( 4.180 -2.765 0.000) 5.012 2.830 ( -6.631 -6.904 0.000) 9.573 2.855 ( -3.457 -0.602 0.000) 3.509 2.896 ( -3.479 -2.320 0.000) 4.181 3.289 ( 4.691 -5.857 0.000) 7.504 3.454 ( 2.192 2.364 0.000) 3.224 3.529 ( -3.812 -1.110 0.000) 3.970 3.833 ( 1.027 -3.538 0.000) 3.684 3.859 ( 0.129 1.408 0.000) 1.413 3.886 ( -1.391 -4.736 0.000) 4.936 3.928 ( -4.113 -3.784 0.000) 5.589 4.049 ( 0.104 -4.104 0.000) 4.106 4.088 ( 1.480 -3.964 0.000) 4.231 4.089 ( -0.858 -2.032 0.000) 2.205 4.131 ( 5.257 -6.399 0.000) 8.282 4.267 ( -0.352 -3.884 0.000) 3.900 4.335 ( -8.986 -6.281 0.000) 10.964 4.498 ( 0.135 -1.086 0.000) 1.094 4.547 ( -1.323 0.581 0.000) 1.445 4.779 ( 1.974 -3.074 0.000) 3.653 4.836 ( -0.989 -6.000 0.000) 6.081 4.887 ( -1.925 -4.408 0.000) 4.810 4.887 ( 5.235 -1.675 0.000) 5.496 4.990 ( 0.793 -2.312 0.000) 2.444 5.029 ( -4.959 -3.873 0.000) 6.292 5.135 ( 1.150 -9.164 0.000) 9.236 5.156 ( -0.175 -1.444 0.000) 1.455 5.217 ( -0.857 2.660 0.000) 2.795 5.271 ( 0.665 -1.721 0.000) 1.845 5.299 ( -0.766 -6.878 0.000) 6.921 5.325 ( 0.987 -7.775 0.000) 7.837 5.878 ( 5.371 -2.562 0.000) 5.950 5.972 ( 3.809 0.230 0.000) 3.816 6.084 ( -3.126 -1.472 0.000) 3.456 6.101 ( -0.845 -4.183 0.000) 4.267 6.157 ( -2.789 -0.945 0.000) 2.944 6.429 ( -0.176 -0.567 0.000) 0.593 7.440 ( 0.536 -1.825 0.000) 1.902 7.472 ( 0.026 -0.573 0.000) 0.574 7.609 ( 1.976 2.348 0.000) 3.069 7.784 ( -1.150 -0.762 0.000) 1.380 7.858 ( 2.598 -2.618 0.000) 3.689 7.923 ( -2.798 -5.345 0.000) 6.033 7.924 ( 0.698 6.891 0.000) 6.926 8.196 ( -1.648 -2.129 0.000) 2.693 8.352 ( 9.852 4.801 0.000) 10.959 8.497 ( 0.701 -1.193 0.000) 1.384 8.564 ( -4.896 4.736 0.000) 6.812 8.650 ( 2.906 -1.482 0.000) 3.262 8.719 ( 2.523 6.666 0.000) 7.128 8.927 ( 0.283 4.213 0.000) 4.222 9.173 ( 0.396 -2.046 0.000) 2.084 9.218 ( -0.813 -2.254 0.000) 2.396 ======================= Grid point 22 (16/63) ======================= q-point: ( 0.62 0.25 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 6.24e-05 6.24e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.225 ( 0.556 -3.413 0.000) 3.458 1.233 ( 3.682 -5.005 0.000) 6.214 1.395 ( -0.514 -10.347 0.000) 10.360 1.538 ( 6.317 1.084 0.000) 6.409 1.597 ( 0.156 -0.045 0.000) 0.162 1.602 ( 4.315 2.288 0.000) 4.884 1.637 ( -3.846 -0.094 0.000) 3.847 1.658 ( -2.939 -4.783 0.000) 5.614 1.685 ( 1.195 -1.573 0.000) 1.975 1.737 ( -5.635 -5.317 0.000) 7.747 1.809 ( 2.849 -1.764 0.000) 3.351 1.845 ( 1.704 -2.012 0.000) 2.636 1.866 ( -0.667 0.066 0.000) 0.670 1.867 ( -1.547 -2.876 0.000) 3.266 1.898 ( -0.949 0.150 0.000) 0.961 1.935 ( 0.835 3.576 0.000) 3.673 1.969 ( -0.932 1.166 0.000) 1.493 2.000 ( 0.178 8.563 0.000) 8.565 2.089 ( -1.552 -2.887 0.000) 3.278 2.102 ( 0.683 1.927 0.000) 2.044 2.144 ( -1.193 5.902 0.000) 6.022 2.261 ( 1.004 -7.138 0.000) 7.208 2.300 ( 1.844 -4.971 0.000) 5.302 2.313 ( 0.676 5.000 0.000) 5.045 2.435 ( 4.544 0.451 0.000) 4.566 2.455 ( 4.218 -3.742 0.000) 5.639 2.514 ( -2.477 -3.640 0.000) 4.402 2.518 ( -3.688 -3.071 0.000) 4.799 2.550 ( -1.374 3.525 0.000) 3.783 2.585 ( -1.789 -3.451 0.000) 3.887 2.778 ( 0.938 6.602 0.000) 6.668 2.807 ( 2.273 0.754 0.000) 2.395 2.883 ( -3.015 -4.280 0.000) 5.236 2.953 ( -0.892 -4.400 0.000) 4.489 2.954 ( -3.227 -8.978 0.000) 9.540 3.362 ( 3.550 2.551 0.000) 4.371 3.453 ( 0.415 -1.476 0.000) 1.533 3.511 ( -2.671 0.669 0.000) 2.753 3.846 ( -0.356 -1.539 0.000) 1.580 3.899 ( 1.480 -1.822 0.000) 2.348 3.966 ( -2.515 -2.900 0.000) 3.839 3.985 ( -0.054 -4.895 0.000) 4.895 4.109 ( -0.462 -1.992 0.000) 2.045 4.110 ( -0.898 -0.908 0.000) 1.277 4.159 ( 0.933 -2.348 0.000) 2.527 4.258 ( 6.108 -2.315 0.000) 6.532 4.352 ( -6.298 -1.276 0.000) 6.426 4.354 ( 0.515 -5.651 0.000) 5.674 4.526 ( -0.093 -1.761 0.000) 1.763 4.543 ( -0.579 -0.592 0.000) 0.828 4.833 ( -0.239 -1.918 0.000) 1.933 4.909 ( -0.157 -3.225 0.000) 3.229 4.964 ( 5.598 -1.048 0.000) 5.696 4.979 ( 0.167 -5.582 0.000) 5.584 4.996 ( 0.241 0.709 0.000) 0.749 5.040 ( -5.733 -0.723 0.000) 5.778 5.134 ( -0.224 2.334 0.000) 2.345 5.158 ( -0.044 2.096 0.000) 2.096 5.344 ( 0.953 -9.280 0.000) 9.329 5.344 ( 0.635 -5.447 0.000) 5.484 5.418 ( -0.874 -4.200 0.000) 4.290 5.444 ( -0.328 -4.075 0.000) 4.088 5.965 ( 6.342 -2.172 0.000) 6.704 5.971 ( 1.190 2.097 0.000) 2.411 6.067 ( -6.726 1.209 0.000) 6.834 6.117 ( -0.753 -3.243 0.000) 3.329 6.242 ( 0.545 -5.306 0.000) 5.334 6.411 ( 0.232 2.282 0.000) 2.293 7.482 ( -0.344 -2.654 0.000) 2.677 7.483 ( -0.061 -0.479 0.000) 0.483 7.568 ( 0.342 2.640 0.000) 2.662 7.786 ( 1.624 5.429 0.000) 5.667 7.803 ( -1.363 0.937 0.000) 1.654 7.911 ( 2.153 -0.880 0.000) 2.326 8.029 ( -1.587 -7.595 0.000) 7.759 8.224 ( -1.531 -1.705 0.000) 2.292 8.342 ( 7.848 3.186 0.000) 8.470 8.450 ( -6.589 2.878 0.000) 7.190 8.548 ( 0.472 -3.628 0.000) 3.659 8.593 ( 0.722 7.625 0.000) 7.659 8.690 ( 1.266 -1.466 0.000) 1.936 8.835 ( 0.457 5.705 0.000) 5.723 9.214 ( 0.215 -2.061 0.000) 2.072 9.239 ( -0.304 -0.365 0.000) 0.475 ======================= Grid point 23 (17/63) ======================= q-point: (-0.25 0.25 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 6.24e-05 6.24e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.157 ( 0.000 9.555 0.000) 9.555 1.284 ( 0.000 2.810 0.000) 2.810 1.508 ( 0.000 2.995 0.000) 2.995 1.518 ( 0.000 1.232 0.000) 1.232 1.560 ( 0.000 3.676 0.000) 3.676 1.563 ( -0.000 -6.995 0.000) 6.995 1.641 ( 0.000 2.576 0.000) 2.576 1.691 ( 0.000 1.703 0.000) 1.703 1.726 ( -0.000 -3.341 0.000) 3.341 1.773 ( 0.000 9.690 0.000) 9.690 1.792 ( 0.000 1.810 0.000) 1.810 1.867 ( -0.000 -3.072 0.000) 3.072 1.868 ( 0.000 1.137 0.000) 1.137 1.914 ( -0.000 -2.434 0.000) 2.434 1.935 ( -0.000 -4.243 0.000) 4.243 1.946 ( -0.000 -5.370 0.000) 5.370 1.949 ( -0.000 -6.964 0.000) 6.964 1.961 ( 0.000 0.873 0.000) 0.873 2.011 ( 0.000 4.895 0.000) 4.895 2.125 ( -0.000 -3.497 0.000) 3.497 2.175 ( -0.000 -4.371 0.000) 4.371 2.204 ( 0.000 4.794 0.000) 4.794 2.307 ( 0.000 3.923 0.000) 3.923 2.371 ( 0.000 8.254 0.000) 8.254 2.403 ( -0.000 -6.253 0.000) 6.253 2.472 ( -0.000 -3.660 0.000) 3.660 2.540 ( 0.000 14.472 0.000) 14.472 2.559 ( -0.000 -2.955 0.000) 2.955 2.583 ( -0.000 -3.352 0.000) 3.352 2.610 ( -0.000 -2.686 0.000) 2.686 2.673 ( -0.000 -2.556 0.000) 2.556 2.795 ( 0.000 1.085 0.000) 1.085 2.958 ( -0.000 -3.994 0.000) 3.994 3.017 ( -0.000 -2.546 0.000) 2.546 3.094 ( -0.000 -5.953 0.000) 5.953 3.256 ( 0.000 8.202 0.000) 8.202 3.475 ( 0.000 2.703 0.000) 2.703 3.509 ( -0.000 -3.941 0.000) 3.941 3.874 ( -0.000 -0.470 0.000) 0.470 3.904 ( 0.000 1.327 0.000) 1.327 4.006 ( -0.000 -1.631 0.000) 1.631 4.047 ( -0.000 -1.179 0.000) 1.179 4.108 ( 0.000 0.904 0.000) 0.904 4.123 ( -0.000 -0.148 0.000) 0.148 4.186 ( -0.000 -0.270 0.000) 0.270 4.272 ( 0.000 3.184 0.000) 3.184 4.341 ( -0.000 -0.424 0.000) 0.424 4.477 ( -0.000 -6.696 0.000) 6.696 4.550 ( 0.000 0.011 0.000) 0.011 4.557 ( -0.000 -1.572 0.000) 1.572 4.838 ( 0.000 1.362 0.000) 1.362 4.930 ( 0.000 3.724 0.000) 3.724 4.984 ( 0.000 0.626 0.000) 0.626 4.987 ( 0.000 1.145 0.000) 1.145 4.988 ( 0.000 0.340 0.000) 0.340 5.085 ( -0.000 -5.330 0.000) 5.330 5.128 ( -0.000 -1.535 0.000) 1.535 5.128 ( 0.000 0.820 0.000) 0.820 5.413 ( -0.000 -0.669 0.000) 0.669 5.438 ( 0.000 1.530 0.000) 1.530 5.460 ( 0.000 2.220 0.000) 2.220 5.473 ( -0.000 -3.650 0.000) 3.650 5.911 ( 0.000 4.543 0.000) 4.543 5.965 ( 0.000 4.377 0.000) 4.377 6.066 ( -0.000 -3.383 0.000) 3.383 6.174 ( -0.000 -2.482 0.000) 2.482 6.341 ( -0.000 -5.256 0.000) 5.256 6.353 ( 0.000 3.826 0.000) 3.826 7.485 ( 0.000 0.330 0.000) 0.330 7.515 ( 0.000 1.578 0.000) 1.578 7.545 ( -0.000 -2.850 0.000) 2.850 7.661 ( 0.000 6.275 0.000) 6.275 7.815 ( -0.000 -0.581 0.000) 0.581 7.916 ( 0.000 1.000 0.000) 1.000 8.179 ( -0.000 -8.407 0.000) 8.407 8.236 ( -0.000 -0.305 0.000) 0.305 8.284 ( 0.000 5.963 0.000) 5.963 8.402 ( 0.000 0.458 0.000) 0.458 8.459 ( 0.000 6.180 0.000) 6.180 8.625 ( -0.000 -3.812 0.000) 3.812 8.726 ( 0.000 5.836 0.000) 5.836 8.731 ( -0.000 -2.857 0.000) 2.857 9.229 ( 0.000 1.233 0.000) 1.233 9.249 ( -0.000 -1.539 0.000) 1.539 ======================= Grid point 28 (18/63) ======================= q-point: ( 0.38 0.38 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 6.24e-05 6.24e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.651 ( 14.844 0.000 0.000) 14.844 0.680 ( 16.317 0.000 0.000) 16.317 0.956 ( -8.038 -0.000 0.000) 8.038 1.055 ( -9.146 -0.000 0.000) 9.146 1.450 ( 3.301 0.000 0.000) 3.301 1.484 ( 29.462 0.000 0.000) 29.462 1.514 ( 10.532 0.000 0.000) 10.532 1.556 ( 9.732 0.000 0.000) 9.732 1.587 ( 1.075 0.000 0.000) 1.075 1.748 ( 5.800 0.000 0.000) 5.800 1.795 ( 3.642 0.000 0.000) 3.642 1.818 ( 0.970 0.000 0.000) 0.970 1.864 ( -1.339 -0.000 0.000) 1.339 1.882 ( -4.075 -0.000 0.000) 4.075 1.884 ( 0.532 0.000 0.000) 0.532 1.905 ( -7.144 -0.000 0.000) 7.144 2.000 ( 1.189 0.000 0.000) 1.189 2.036 ( -6.866 -0.000 0.000) 6.866 2.075 ( -1.073 -0.000 0.000) 1.073 2.113 ( -0.538 -0.000 0.000) 0.538 2.180 ( 1.146 0.000 0.000) 1.146 2.277 ( 3.760 0.000 0.000) 3.760 2.299 ( -12.175 -0.000 0.000) 12.175 2.327 ( -7.615 -0.000 0.000) 7.615 2.428 ( -3.950 -0.000 0.000) 3.950 2.464 ( -6.642 -0.000 0.000) 6.642 2.470 ( -0.630 -0.000 0.000) 0.630 2.546 ( 1.464 0.000 0.000) 1.464 2.549 ( 7.336 0.000 0.000) 7.336 2.654 ( -0.421 -0.000 0.000) 0.421 2.688 ( 2.565 0.000 0.000) 2.565 2.708 ( 1.638 0.000 0.000) 1.638 2.763 ( -8.446 -0.000 0.000) 8.446 2.855 ( -5.917 -0.000 0.000) 5.917 2.936 ( -2.255 -0.000 0.000) 2.255 3.107 ( 0.688 0.000 0.000) 0.688 3.515 ( -2.158 -0.000 0.000) 2.158 3.641 ( -1.095 -0.000 0.000) 1.095 3.663 ( 2.308 0.000 0.000) 2.308 3.730 ( -0.778 -0.000 0.000) 0.778 3.809 ( -3.000 -0.000 0.000) 3.000 3.886 ( -0.868 -0.000 0.000) 0.868 3.890 ( 1.154 0.000 0.000) 1.154 3.949 ( -1.331 -0.000 0.000) 1.331 4.060 ( -0.719 -0.000 0.000) 0.719 4.068 ( 0.441 0.000 0.000) 0.441 4.079 ( 0.188 0.000 0.000) 0.188 4.127 ( 1.224 0.000 0.000) 1.224 4.493 ( 1.203 0.000 0.000) 1.203 4.616 ( -1.342 -0.000 0.000) 1.342 4.632 ( 2.429 0.000 0.000) 2.429 4.660 ( -1.312 -0.000 0.000) 1.312 4.731 ( -2.750 -0.000 0.000) 2.750 4.825 ( -0.900 -0.000 0.000) 0.900 4.895 ( 2.739 0.000 0.000) 2.739 4.901 ( -0.615 -0.000 0.000) 0.615 5.042 ( 2.940 0.000 0.000) 2.940 5.044 ( 2.462 0.000 0.000) 2.462 5.123 ( 2.760 0.000 0.000) 2.760 5.131 ( 0.204 0.000 0.000) 0.204 5.322 ( -1.932 -0.000 0.000) 1.932 5.322 ( -1.281 -0.000 0.000) 1.281 5.822 ( -1.768 -0.000 0.000) 1.768 5.942 ( 8.891 0.000 0.000) 8.891 6.026 ( -2.308 -0.000 0.000) 2.308 6.042 ( 0.383 0.000 0.000) 0.383 6.172 ( -4.450 -0.000 0.000) 4.450 6.351 ( 1.771 0.000 0.000) 1.771 7.409 ( 1.653 0.000 0.000) 1.653 7.459 ( -0.303 -0.000 0.000) 0.303 7.667 ( 4.125 0.000 0.000) 4.125 7.772 ( -1.419 -0.000 0.000) 1.419 7.777 ( -2.028 -0.000 0.000) 2.028 7.826 ( 1.126 0.000 0.000) 1.126 8.053 ( -1.728 -0.000 0.000) 1.728 8.148 ( -1.336 -0.000 0.000) 1.336 8.514 ( 0.006 0.000 0.000) 0.006 8.599 ( 3.668 0.000 0.000) 3.668 8.613 ( 6.838 0.000 0.000) 6.838 8.711 ( 3.210 0.000 0.000) 3.210 8.892 ( -0.749 -0.000 0.000) 0.749 8.898 ( -5.623 -0.000 0.000) 5.623 9.127 ( 0.458 0.000 0.000) 0.458 9.167 ( 1.109 0.000 0.000) 1.109 ======================= Grid point 29 (19/63) ======================= q-point: ( 0.50 0.38 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 6.24e-05 6.24e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.850 ( 11.687 -10.244 0.000) 15.541 0.949 ( 12.247 -13.423 0.000) 18.170 0.987 ( -9.069 -8.723 0.000) 12.583 1.090 ( -9.098 -10.170 0.000) 13.646 1.486 ( 4.216 -1.852 0.000) 4.605 1.528 ( 1.683 0.262 0.000) 1.703 1.625 ( 9.130 -0.792 0.000) 9.164 1.680 ( 4.880 -3.016 0.000) 5.737 1.687 ( 2.957 -5.465 0.000) 6.214 1.772 ( -4.703 4.200 0.000) 6.305 1.781 ( -3.590 -0.187 0.000) 3.595 1.834 ( 6.858 -2.929 0.000) 7.457 1.846 ( 2.679 0.327 0.000) 2.699 1.871 ( 9.308 -1.204 0.000) 9.385 1.899 ( -3.837 0.526 0.000) 3.873 1.903 ( 1.173 -1.777 0.000) 2.129 1.968 ( 2.971 -1.494 0.000) 3.325 2.004 ( 0.282 8.662 0.000) 8.666 2.018 ( -2.425 -1.070 0.000) 2.650 2.145 ( -10.258 -0.100 0.000) 10.258 2.197 ( 0.251 -8.392 0.000) 8.396 2.236 ( -5.618 2.864 0.000) 6.306 2.285 ( 1.054 2.456 0.000) 2.672 2.295 ( -5.533 -5.299 0.000) 7.662 2.363 ( 1.350 3.545 0.000) 3.794 2.422 ( 0.198 4.363 0.000) 4.367 2.495 ( -0.159 -1.953 0.000) 1.959 2.530 ( -3.780 1.312 0.000) 4.001 2.600 ( 4.785 -1.955 0.000) 5.169 2.622 ( 0.099 3.577 0.000) 3.578 2.695 ( -7.000 -1.022 0.000) 7.074 2.751 ( 3.631 -2.939 0.000) 4.672 2.769 ( 0.966 -3.756 0.000) 3.878 2.837 ( -4.312 -1.798 0.000) 4.672 2.880 ( -1.370 3.698 0.000) 3.943 3.175 ( 1.003 -6.429 0.000) 6.506 3.501 ( -1.462 0.063 0.000) 1.463 3.545 ( 1.682 5.487 0.000) 5.739 3.745 ( -0.981 -5.304 0.000) 5.394 3.772 ( -0.523 -4.539 0.000) 4.569 3.846 ( -1.507 -2.756 0.000) 3.141 3.904 ( 0.062 0.496 0.000) 0.499 3.975 ( -0.022 -3.382 0.000) 3.382 3.992 ( 1.264 -10.003 0.000) 10.083 4.046 ( 0.627 0.062 0.000) 0.630 4.062 ( -0.743 -0.793 0.000) 1.087 4.143 ( -2.928 -7.067 0.000) 7.650 4.194 ( -0.010 -3.850 0.000) 3.850 4.493 ( 0.491 0.294 0.000) 0.572 4.573 ( -0.409 3.024 0.000) 3.051 4.686 ( -0.730 -7.407 0.000) 7.443 4.737 ( 2.927 -3.877 0.000) 4.858 4.782 ( -3.647 -4.937 0.000) 6.138 4.872 ( -0.037 -6.643 0.000) 6.643 4.902 ( 2.758 -0.037 0.000) 2.758 4.941 ( -1.753 -3.013 0.000) 3.486 5.063 ( 1.470 -0.884 0.000) 1.715 5.128 ( 1.033 -6.746 0.000) 6.825 5.138 ( 0.182 -1.215 0.000) 1.229 5.196 ( 1.081 -5.849 0.000) 5.948 5.277 ( -0.579 3.482 0.000) 3.530 5.297 ( -1.086 1.374 0.000) 1.751 5.845 ( 0.565 -2.918 0.000) 2.972 6.003 ( 1.829 0.827 0.000) 2.007 6.031 ( 4.849 -3.966 0.000) 6.265 6.045 ( -2.212 -0.416 0.000) 2.250 6.136 ( -4.093 0.858 0.000) 4.182 6.394 ( 0.388 -2.719 0.000) 2.746 7.423 ( 0.754 -0.609 0.000) 0.970 7.462 ( -0.086 -0.417 0.000) 0.426 7.666 ( 1.831 2.056 0.000) 2.753 7.768 ( -0.723 -0.316 0.000) 0.789 7.797 ( -0.967 -3.292 0.000) 3.432 7.854 ( 0.606 -1.945 0.000) 2.037 8.017 ( -0.684 3.096 0.000) 3.171 8.155 ( -0.646 -1.369 0.000) 1.513 8.500 ( 0.173 0.887 0.000) 0.904 8.548 ( 8.422 8.461 0.000) 11.938 8.636 ( -4.714 6.098 0.000) 7.708 8.636 ( 1.704 -1.593 0.000) 2.333 8.840 ( 1.829 4.122 0.000) 4.509 8.948 ( -1.968 -2.609 0.000) 3.268 9.142 ( 0.241 -1.317 0.000) 1.339 9.176 ( 0.186 -1.045 0.000) 1.061 ======================= Grid point 30 (20/63) ======================= q-point: ( 0.62 0.38 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 6.24e-05 6.24e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.098 ( -0.000 -9.600 0.000) 9.600 1.144 ( -0.000 -5.825 0.000) 5.825 1.162 ( -0.000 -13.241 0.000) 13.241 1.370 ( -0.000 -18.042 0.000) 18.042 1.551 ( -0.000 -2.386 0.000) 2.386 1.566 ( -0.000 -4.188 0.000) 4.188 1.654 ( 0.000 1.031 0.000) 1.031 1.663 ( 0.000 5.026 0.000) 5.026 1.694 ( 0.000 2.118 0.000) 2.118 1.742 ( 0.000 0.864 0.000) 0.864 1.777 ( -0.000 -2.831 0.000) 2.831 1.831 ( 0.000 0.206 0.000) 0.206 1.851 ( 0.000 4.815 0.000) 4.815 1.880 ( 0.000 0.479 0.000) 0.479 1.883 ( -0.000 -0.427 0.000) 0.427 1.918 ( -0.000 -2.741 0.000) 2.741 2.023 ( -0.000 -2.722 0.000) 2.722 2.042 ( 0.000 0.099 0.000) 0.099 2.099 ( -0.000 -1.512 0.000) 1.512 2.154 ( 0.000 1.173 0.000) 1.173 2.201 ( 0.000 3.018 0.000) 3.018 2.210 ( -0.000 -12.294 0.000) 12.294 2.253 ( 0.000 4.436 0.000) 4.436 2.277 ( 0.000 4.056 0.000) 4.056 2.391 ( -0.000 -6.234 0.000) 6.234 2.425 ( -0.000 -4.772 0.000) 4.772 2.461 ( 0.000 4.486 0.000) 4.486 2.517 ( -0.000 -2.009 0.000) 2.009 2.532 ( 0.000 5.196 0.000) 5.196 2.626 ( 0.000 1.943 0.000) 1.943 2.768 ( -0.000 -8.285 0.000) 8.285 2.821 ( -0.000 -1.226 0.000) 1.226 2.824 ( 0.000 0.389 0.000) 0.389 2.844 ( 0.000 0.286 0.000) 0.286 2.850 ( -0.000 -5.538 0.000) 5.538 3.325 ( -0.000 -7.280 0.000) 7.280 3.469 ( 0.000 2.823 0.000) 2.823 3.498 ( -0.000 -0.308 0.000) 0.308 3.845 ( -0.000 -4.683 0.000) 4.683 3.861 ( 0.000 2.917 0.000) 2.917 3.876 ( -0.000 -6.172 0.000) 6.172 3.894 ( -0.000 -3.183 0.000) 3.183 4.050 ( -0.000 -3.962 0.000) 3.962 4.081 ( -0.000 -1.572 0.000) 1.572 4.099 ( -0.000 -4.057 0.000) 4.057 4.190 ( -0.000 -8.333 0.000) 8.333 4.254 ( -0.000 -5.618 0.000) 5.618 4.265 ( -0.000 -4.041 0.000) 4.041 4.499 ( -0.000 -0.868 0.000) 0.868 4.538 ( 0.000 0.605 0.000) 0.605 4.794 ( -0.000 -1.963 0.000) 1.963 4.829 ( -0.000 -6.166 0.000) 6.166 4.871 ( -0.000 -5.761 0.000) 5.761 4.942 ( -0.000 -3.585 0.000) 3.585 4.976 ( -0.000 -1.757 0.000) 1.757 4.995 ( -0.000 -2.429 0.000) 2.429 5.144 ( -0.000 -8.960 0.000) 8.960 5.156 ( -0.000 -0.640 0.000) 0.640 5.212 ( 0.000 2.586 0.000) 2.586 5.276 ( -0.000 -0.572 0.000) 0.572 5.292 ( -0.000 -8.508 0.000) 8.508 5.330 ( -0.000 -7.343 0.000) 7.343 5.918 ( -0.000 -4.045 0.000) 4.045 6.003 ( 0.000 0.809 0.000) 0.809 6.057 ( -0.000 -2.309 0.000) 2.309 6.087 ( 0.000 2.243 0.000) 2.243 6.142 ( -0.000 -5.457 0.000) 5.457 6.429 ( -0.000 -0.558 0.000) 0.558 7.444 ( -0.000 -1.449 0.000) 1.449 7.472 ( -0.000 -0.605 0.000) 0.605 7.623 ( 0.000 2.863 0.000) 2.863 7.776 ( -0.000 -0.860 0.000) 0.860 7.887 ( -0.000 -6.318 0.000) 6.318 7.893 ( -0.000 -1.874 0.000) 1.874 7.927 ( 0.000 6.226 0.000) 6.226 8.185 ( -0.000 -1.909 0.000) 1.909 8.466 ( 0.000 4.589 0.000) 4.589 8.482 ( 0.000 6.104 0.000) 6.104 8.501 ( -0.000 -1.269 0.000) 1.269 8.670 ( -0.000 -1.360 0.000) 1.360 8.739 ( 0.000 6.993 0.000) 6.993 8.929 ( 0.000 3.642 0.000) 3.642 9.175 ( -0.000 -2.035 0.000) 2.035 9.213 ( -0.000 -2.218 0.000) 2.218 ======================= Grid point 39 (21/63) ======================= q-point: (-0.50 -0.50 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 6.24e-05 6.24e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.826 ( -12.013 -0.000 0.000) 12.013 0.826 ( 12.012 0.000 0.000) 12.012 0.839 ( -0.000 -0.000 0.000) 0.000 0.941 ( 0.000 0.000 0.000) 0.000 1.470 ( -0.000 -0.000 0.000) 0.000 1.583 ( 0.000 0.000 0.000) 0.000 1.605 ( 0.000 0.000 0.000) 0.000 1.644 ( 0.000 0.000 0.000) 0.000 1.701 ( -0.000 -0.000 0.000) 0.000 1.757 ( 0.000 0.000 0.000) 0.000 1.829 ( -0.000 -0.000 0.000) 0.000 1.832 ( 0.000 0.000 0.000) 0.000 1.834 ( 0.000 0.000 0.000) 0.000 1.856 ( 0.000 0.000 0.000) 0.000 1.863 ( -0.000 -0.000 0.000) 0.000 1.978 ( 0.000 0.000 0.000) 0.000 2.002 ( 0.000 0.000 0.000) 0.000 2.008 ( 0.000 0.000 0.000) 0.000 2.063 ( 0.000 0.000 0.000) 0.000 2.078 ( -0.000 -0.000 0.000) 0.000 2.111 ( 0.000 0.000 0.000) 0.000 2.193 ( -0.000 -0.000 0.000) 0.000 2.266 ( 0.000 0.000 0.000) 0.000 2.311 ( 0.000 0.000 0.000) 0.000 2.390 ( 0.000 0.000 0.000) 0.000 2.438 ( 0.000 0.000 0.000) 0.000 2.466 ( 0.000 0.000 0.000) 0.000 2.556 ( 0.000 0.000 0.000) 0.000 2.624 ( 0.000 0.000 0.000) 0.000 2.653 ( 0.000 0.000 0.000) 0.000 2.682 ( -0.000 -0.000 0.000) 0.000 2.706 ( 0.000 0.000 0.000) 0.000 2.741 ( -0.000 -0.000 0.000) 0.000 2.794 ( 0.000 0.000 0.000) 0.000 2.921 ( 0.000 0.000 0.000) 0.000 3.112 ( 0.000 0.000 0.000) 0.000 3.500 ( 0.000 0.000 0.000) 0.000 3.635 ( 0.000 0.000 0.000) 0.000 3.682 ( 0.000 0.000 0.000) 0.000 3.725 ( 0.000 0.000 0.000) 0.000 3.785 ( 0.000 0.000 0.000) 0.000 3.880 ( 0.000 0.000 0.000) 0.000 3.899 ( 0.000 0.000 0.000) 0.000 3.939 ( 0.000 0.000 0.000) 0.000 4.054 ( 0.000 0.000 0.000) 0.000 4.071 ( 0.000 0.000 0.000) 0.000 4.080 ( 0.000 0.000 0.000) 0.000 4.135 ( 0.000 0.000 0.000) 0.000 4.502 ( 0.000 0.000 0.000) 0.000 4.607 ( 0.000 0.000 0.000) 0.000 4.651 ( 0.000 0.000 0.000) 0.000 4.657 ( -0.000 -0.000 0.000) 0.000 4.704 ( 0.000 0.000 0.000) 0.000 4.819 ( 0.000 0.000 0.000) 0.000 4.897 ( 0.000 0.000 0.000) 0.000 4.912 ( 0.000 0.000 0.000) 0.000 5.062 ( 0.000 0.000 0.000) 0.000 5.062 ( 0.000 0.000 0.000) 0.000 5.133 ( 0.000 0.000 0.000) 0.000 5.142 ( 0.000 0.000 0.000) 0.000 5.308 ( 0.000 0.000 0.000) 0.000 5.315 ( 0.000 0.000 0.000) 0.000 5.809 ( 0.000 0.000 0.000) 0.000 6.011 ( 0.000 0.000 0.000) 0.000 6.012 ( -0.000 -0.000 0.000) 0.000 6.045 ( 0.000 0.000 0.000) 0.000 6.132 ( 0.000 0.000 0.000) 0.000 6.362 ( 0.000 0.000 0.000) 0.000 7.421 ( 0.000 0.000 0.000) 0.000 7.457 ( 0.000 0.000 0.000) 0.000 7.695 ( 0.000 0.000 0.000) 0.000 7.761 ( 0.000 0.000 0.000) 0.000 7.763 ( 0.000 0.000 0.000) 0.000 7.836 ( 0.000 0.000 0.000) 0.000 8.042 ( 0.000 0.000 0.000) 0.000 8.140 ( 0.000 0.000 0.000) 0.000 8.514 ( 0.000 0.000 0.000) 0.000 8.623 ( 0.000 0.000 0.000) 0.000 8.668 ( 0.000 0.000 0.000) 0.000 8.733 ( 0.000 0.000 0.000) 0.000 8.851 ( 0.000 0.000 0.000) 0.000 8.887 ( 0.000 0.000 0.000) 0.000 9.130 ( 0.000 0.000 0.000) 0.000 9.174 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 69 (22/63) ======================= q-point: ( 0.00 0.00 0.25) 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 6.24e-05 6.24e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.316 ( 0.000 0.000 15.926) 15.926 0.404 ( 0.000 0.000 20.106) 20.106 0.832 ( 0.000 0.000 41.606) 41.606 0.841 ( 0.000 0.000 -10.569) 10.569 1.006 ( 0.000 0.000 -8.171) 8.171 1.202 ( 0.000 0.000 10.336) 10.336 1.443 ( 0.000 0.000 4.642) 4.642 1.551 ( 0.000 0.000 3.475) 3.475 1.571 ( 0.000 0.000 1.977) 1.977 1.714 ( 0.000 0.000 3.875) 3.875 1.757 ( 0.000 0.000 6.209) 6.209 1.775 ( 0.000 0.000 0.933) 0.933 1.852 ( 0.000 0.000 -2.302) 2.302 1.890 ( 0.000 0.000 -3.461) 3.461 1.933 ( 0.000 0.000 -6.194) 6.194 1.981 ( 0.000 0.000 0.699) 0.699 2.030 ( 0.000 0.000 -1.746) 1.746 2.055 ( 0.000 0.000 -9.434) 9.434 2.117 ( 0.000 0.000 -5.271) 5.271 2.128 ( 0.000 0.000 -3.723) 3.723 2.167 ( 0.000 0.000 -3.903) 3.903 2.228 ( 0.000 0.000 -21.358) 21.358 2.243 ( 0.000 0.000 4.659) 4.659 2.312 ( 0.000 0.000 7.177) 7.177 2.483 ( 0.000 0.000 4.515) 4.515 2.492 ( 0.000 0.000 -5.236) 5.236 2.504 ( 0.000 0.000 0.200) 0.200 2.515 ( 0.000 0.000 7.011) 7.011 2.620 ( 0.000 0.000 -1.824) 1.824 2.643 ( 0.000 0.000 1.963) 1.963 2.724 ( 0.000 0.000 2.379) 2.379 2.890 ( 0.000 0.000 0.314) 0.314 2.902 ( 0.000 0.000 -3.655) 3.655 2.917 ( 0.000 0.000 -2.530) 2.530 3.021 ( 0.000 0.000 1.228) 1.228 3.034 ( 0.000 0.000 1.753) 1.753 3.409 ( 0.000 0.000 1.338) 1.338 3.543 ( 0.000 0.000 -3.706) 3.706 3.699 ( 0.000 0.000 7.606) 7.606 3.882 ( 0.000 0.000 1.657) 1.657 3.890 ( 0.000 0.000 1.890) 1.890 3.926 ( 0.000 0.000 0.583) 0.583 3.954 ( 0.000 0.000 -5.726) 5.726 3.994 ( 0.000 0.000 -1.607) 1.607 4.064 ( 0.000 0.000 1.499) 1.499 4.111 ( 0.000 0.000 1.296) 1.296 4.126 ( 0.000 0.000 3.414) 3.414 4.310 ( 0.000 0.000 -4.044) 4.044 4.494 ( 0.000 0.000 3.060) 3.060 4.629 ( 0.000 0.000 2.841) 2.841 4.663 ( 0.000 0.000 -3.664) 3.664 4.700 ( 0.000 0.000 1.158) 1.158 4.771 ( 0.000 0.000 1.686) 1.686 4.861 ( 0.000 0.000 -3.918) 3.918 4.905 ( 0.000 0.000 4.487) 4.487 4.952 ( 0.000 0.000 0.126) 0.126 4.978 ( 0.000 0.000 1.003) 1.003 5.028 ( 0.000 0.000 2.126) 2.126 5.059 ( 0.000 0.000 -4.234) 4.234 5.253 ( 0.000 0.000 5.065) 5.065 5.291 ( 0.000 0.000 -6.329) 6.329 5.419 ( 0.000 0.000 -2.788) 2.788 5.592 ( 0.000 0.000 0.765) 0.765 5.611 ( 0.000 0.000 -0.193) 0.193 6.033 ( 0.000 0.000 0.372) 0.372 6.083 ( 0.000 0.000 -2.029) 2.029 6.193 ( 0.000 0.000 2.057) 2.057 6.272 ( 0.000 0.000 -1.515) 1.515 7.361 ( 0.000 0.000 0.687) 0.687 7.423 ( 0.000 0.000 -2.640) 2.640 7.571 ( 0.000 0.000 4.492) 4.492 7.704 ( 0.000 0.000 -1.307) 1.307 7.827 ( 0.000 0.000 -0.486) 0.486 7.863 ( 0.000 0.000 -2.644) 2.644 8.096 ( 0.000 0.000 2.920) 2.920 8.192 ( 0.000 0.000 2.604) 2.604 8.276 ( 0.000 0.000 -5.332) 5.332 8.286 ( 0.000 0.000 -1.570) 1.570 8.474 ( 0.000 0.000 3.495) 3.495 8.564 ( 0.000 0.000 -1.084) 1.084 9.045 ( 0.000 0.000 0.582) 0.582 9.076 ( 0.000 0.000 -0.612) 0.612 9.109 ( 0.000 0.000 -0.085) 0.085 9.113 ( 0.000 0.000 -0.325) 0.325 ======================= Grid point 70 (23/63) ======================= q-point: ( 0.12 0.00 0.25) 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 6.24e-05 6.24e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.488 ( 13.198 -10.135 10.849) 19.865 0.633 ( 3.466 -15.062 14.786) 21.389 0.934 ( 5.839 -6.819 -9.772) 13.270 1.090 ( 4.381 -23.434 27.161) 36.140 1.131 ( 1.353 -11.289 -6.592) 13.143 1.299 ( 3.401 -8.047 8.013) 11.855 1.463 ( 0.113 -1.811 4.989) 5.309 1.504 ( 0.309 1.626 2.081) 2.659 1.626 ( -1.183 -3.567 2.216) 4.362 1.718 ( -1.271 0.173 3.037) 3.296 1.757 ( -0.194 4.289 -1.568) 4.570 1.764 ( 2.268 -0.522 5.339) 5.824 1.837 ( 1.993 -4.229 0.664) 4.722 1.909 ( -2.773 0.158 -5.447) 6.114 1.962 ( 0.632 -2.327 -3.257) 4.053 2.001 ( -1.489 -0.608 -2.561) 3.024 2.024 ( -0.185 1.514 -1.941) 2.469 2.066 ( -0.422 1.668 -3.901) 4.264 2.069 ( 1.019 -0.829 -1.221) 1.794 2.124 ( -1.290 -3.086 -5.947) 6.823 2.192 ( -0.888 0.967 3.102) 3.368 2.250 ( 2.149 -1.111 -1.575) 2.886 2.259 ( 1.256 3.516 4.307) 5.700 2.281 ( 0.047 -3.783 -16.586) 17.012 2.363 ( -2.772 6.260 2.962) 7.460 2.390 ( 0.489 6.842 0.106) 6.860 2.584 ( 0.805 -2.045 1.397) 2.604 2.588 ( -1.823 -5.301 0.774) 5.659 2.652 ( -1.072 -2.274 1.862) 3.129 2.680 ( 2.261 -1.611 0.804) 2.890 2.712 ( -1.031 0.185 0.290) 1.087 2.842 ( -2.297 5.577 -2.241) 6.434 2.911 ( -2.332 -2.891 -0.584) 3.759 2.953 ( -2.012 -3.382 -1.462) 4.198 3.016 ( -1.393 0.978 1.678) 2.390 3.046 ( 1.586 -1.558 -0.962) 2.423 3.398 ( 1.771 1.578 1.497) 2.805 3.543 ( -0.576 -0.456 -3.954) 4.021 3.728 ( 0.461 -4.816 0.689) 4.887 3.854 ( -0.058 4.954 -3.124) 5.858 3.909 ( 0.070 -2.498 1.328) 2.830 3.933 ( 0.177 -3.995 1.879) 4.418 3.952 ( -1.014 -2.847 0.113) 3.024 4.013 ( -0.514 -2.195 -1.143) 2.527 4.038 ( 1.263 1.082 5.001) 5.270 4.119 ( 0.541 -1.619 3.252) 3.672 4.212 ( -1.167 -6.675 1.934) 7.046 4.468 ( -6.153 -6.538 -5.572) 10.566 4.506 ( 0.640 -1.866 -0.030) 1.973 4.627 ( -1.182 1.785 -1.811) 2.804 4.657 ( 1.540 -1.838 1.848) 3.027 4.754 ( 0.214 -2.668 -1.522) 3.079 4.803 ( -0.922 -4.537 0.311) 4.640 4.877 ( 0.061 -2.285 -2.642) 3.493 4.949 ( 0.287 -2.438 5.471) 5.997 5.012 ( -2.014 -4.878 2.390) 5.793 5.020 ( -0.654 -6.691 0.316) 6.730 5.081 ( 1.222 -6.304 -0.158) 6.423 5.130 ( -0.615 -3.647 -2.403) 4.411 5.215 ( -9.181 -4.172 2.777) 10.460 5.273 ( 0.312 1.824 -5.669) 5.963 5.359 ( -4.151 3.586 -2.213) 5.915 5.638 ( 5.412 -2.325 0.982) 5.971 5.696 ( 11.070 -1.988 -2.472) 11.516 6.024 ( 0.452 -4.143 4.438) 6.088 6.167 ( -0.060 -0.270 -0.081) 0.289 6.263 ( -1.433 -0.173 -1.506) 2.086 6.325 ( -2.157 -9.515 -10.112) 14.052 7.377 ( 0.799 -1.309 0.627) 1.657 7.432 ( 0.657 -0.578 -2.291) 2.453 7.574 ( 1.203 0.141 4.015) 4.193 7.703 ( 2.047 0.816 -2.035) 3.000 7.829 ( -1.047 -0.786 0.160) 1.319 7.892 ( -1.255 -3.281 -2.717) 4.441 8.005 ( 6.064 7.284 9.226) 13.227 8.204 ( 0.185 -0.669 2.262) 2.366 8.253 ( -4.499 -0.512 -3.161) 5.522 8.325 ( 6.129 -0.311 -4.251) 7.465 8.509 ( 2.615 -1.473 1.261) 3.255 8.563 ( 2.209 1.139 -0.455) 2.527 8.872 ( -0.932 7.755 4.041) 8.794 8.977 ( -0.214 5.965 -2.419) 6.440 9.164 ( -0.238 -1.888 2.169) 2.885 9.204 ( -1.228 -4.152 -0.435) 4.352 ======================= Grid point 71 (24/63) ======================= q-point: ( 0.25 0.00 0.25) 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 6.24e-05 6.24e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.788 ( 12.179 -12.034 6.680) 18.379 0.935 ( 3.971 -14.648 10.345) 18.367 1.133 ( 5.943 -9.409 -8.893) 14.246 1.348 ( 1.718 -9.918 -6.866) 12.184 1.439 ( -2.114 -6.646 3.387) 7.753 1.496 ( -0.421 -4.148 6.094) 7.384 1.547 ( 4.249 -4.253 0.978) 6.091 1.622 ( 6.528 -15.595 7.820) 18.627 1.661 ( 0.627 1.640 -2.324) 2.913 1.703 ( -0.737 -4.807 4.311) 6.499 1.732 ( 0.804 -1.840 3.363) 3.917 1.815 ( 1.593 -3.237 3.204) 4.826 1.873 ( -1.339 -0.412 -2.535) 2.896 1.935 ( -3.212 0.087 2.037) 3.804 1.957 ( -0.763 -0.850 -2.185) 2.466 1.979 ( 0.458 1.013 -2.765) 2.980 2.008 ( 0.621 -1.464 -1.486) 2.177 2.027 ( -3.793 -1.043 0.428) 3.957 2.118 ( -1.731 4.382 1.190) 4.859 2.147 ( 0.445 -0.305 2.828) 2.879 2.175 ( -0.014 2.668 1.839) 3.240 2.197 ( 1.471 -2.067 -2.693) 3.700 2.221 ( -0.475 3.537 2.060) 4.121 2.232 ( -0.735 5.326 1.260) 5.522 2.318 ( 2.891 0.305 -1.612) 3.324 2.427 ( 2.501 -6.517 -11.383) 13.353 2.602 ( -1.369 -0.554 1.164) 1.880 2.619 ( -3.847 0.436 1.252) 4.069 2.656 ( -0.270 2.039 -0.566) 2.134 2.682 ( -0.556 -0.034 0.342) 0.654 2.718 ( -2.286 4.208 -1.422) 4.996 2.738 ( 1.655 -0.522 -1.307) 2.173 2.949 ( -4.287 -2.746 -0.631) 5.130 2.988 ( -3.619 -1.881 -0.144) 4.081 3.014 ( -2.371 -3.583 1.490) 4.547 3.105 ( 3.259 -2.802 -3.517) 5.554 3.396 ( 1.559 -0.737 2.365) 2.927 3.557 ( -0.909 -1.222 -3.770) 4.066 3.816 ( 0.544 -2.195 -0.298) 2.281 3.851 ( 0.421 -4.276 -1.214) 4.465 3.964 ( 0.318 -2.698 0.933) 2.873 3.993 ( -1.382 -2.620 1.691) 3.411 4.025 ( 0.359 -3.265 0.137) 3.288 4.043 ( 1.526 -3.005 1.725) 3.786 4.083 ( -0.258 -4.345 0.744) 4.415 4.153 ( 0.175 -1.267 1.225) 1.771 4.303 ( -2.047 -3.890 2.384) 5.001 4.500 ( -3.386 -2.033 -1.366) 4.178 4.532 ( -3.247 -0.807 -2.845) 4.392 4.592 ( -1.341 0.979 -1.547) 2.269 4.727 ( 2.286 -4.191 1.737) 5.081 4.786 ( 1.542 -1.292 -0.330) 2.038 4.879 ( -1.653 -4.036 -0.486) 4.388 4.937 ( 0.703 -2.695 -2.118) 3.499 4.976 ( -0.503 -0.988 4.822) 4.948 5.121 ( -0.879 -4.760 0.536) 4.870 5.141 ( -1.540 -1.742 0.529) 2.385 5.177 ( -0.712 -9.401 0.163) 9.430 5.217 ( 0.028 1.056 -3.257) 3.424 5.246 ( -0.082 -2.848 -2.091) 3.534 5.289 ( 0.236 -4.859 0.773) 4.926 5.339 ( -4.255 -7.865 -0.877) 8.985 5.736 ( 4.925 -4.225 1.181) 6.595 5.804 ( 6.545 -3.436 -1.921) 7.638 6.130 ( 0.783 -5.299 2.709) 6.003 6.161 ( -0.494 0.443 1.276) 1.439 6.250 ( -3.080 -0.260 -0.155) 3.094 6.404 ( -2.617 -1.485 -7.060) 7.675 7.419 ( 1.007 -2.536 0.396) 2.757 7.452 ( 0.444 -1.265 -1.272) 1.848 7.578 ( 1.799 0.569 2.688) 3.284 7.691 ( 3.952 2.723 -3.090) 5.708 7.848 ( -1.823 -2.179 1.841) 3.385 7.932 ( 1.411 1.428 5.194) 5.568 7.977 ( 0.478 -3.710 -0.201) 3.746 8.198 ( -3.082 0.043 -1.693) 3.517 8.264 ( -0.105 -2.044 0.262) 2.063 8.369 ( 5.887 -0.168 -4.157) 7.209 8.533 ( 4.717 2.484 1.532) 5.547 8.562 ( 2.135 -0.777 -0.314) 2.294 8.761 ( -1.691 3.774 2.927) 5.067 8.878 ( 0.106 4.580 -2.760) 5.348 9.190 ( -0.038 -1.311 2.326) 2.671 9.248 ( -1.133 -1.538 -0.535) 1.984 ======================= Grid point 72 (25/63) ======================= q-point: ( 0.38 0.00 0.25) 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 6.24e-05 6.24e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.071 ( 8.361 -10.551 4.398) 14.163 1.212 ( 2.890 -10.964 5.415) 12.565 1.336 ( 4.009 -8.319 -6.043) 11.036 1.496 ( -2.845 -2.363 1.831) 4.126 1.526 ( 4.019 -4.749 -6.083) 8.701 1.559 ( -1.433 -4.128 2.026) 4.817 1.611 ( 3.152 -0.357 -0.348) 3.191 1.654 ( 1.306 3.289 1.228) 3.746 1.679 ( 0.961 -3.086 -0.703) 3.308 1.763 ( -3.074 -1.941 -0.959) 3.760 1.808 ( 0.582 -0.300 0.076) 0.659 1.827 ( 0.341 1.897 2.536) 3.186 1.875 ( 0.173 0.100 0.483) 0.523 1.919 ( -3.501 2.160 -0.856) 4.202 1.953 ( -2.613 1.018 0.335) 2.825 1.976 ( -3.768 0.864 -1.042) 4.004 2.006 ( -2.356 1.606 1.284) 3.127 2.054 ( -0.226 2.172 0.705) 2.295 2.057 ( 0.025 5.437 -0.376) 5.450 2.119 ( 1.320 -0.513 -0.573) 1.528 2.183 ( 1.601 -4.692 -0.462) 4.979 2.196 ( 0.661 0.513 -0.150) 0.850 2.258 ( 1.616 -14.452 6.242) 15.825 2.300 ( 4.617 -3.824 1.725) 6.238 2.316 ( 1.453 0.534 1.888) 2.442 2.467 ( -1.432 2.869 -0.950) 3.344 2.567 ( -0.817 2.934 0.600) 3.104 2.594 ( -1.587 2.466 0.318) 2.950 2.611 ( -0.716 -0.511 0.609) 1.069 2.650 ( -2.119 1.773 -1.458) 3.124 2.704 ( 2.073 -1.052 -2.534) 3.439 2.740 ( 0.959 0.532 -0.797) 1.355 2.969 ( -3.017 -2.226 -0.490) 3.781 3.002 ( -2.885 -1.293 -0.583) 3.215 3.086 ( -2.666 -5.605 1.184) 6.318 3.174 ( 4.210 -1.153 -3.599) 5.658 3.446 ( 0.670 -3.341 2.221) 4.067 3.556 ( -0.799 1.098 -1.890) 2.327 3.867 ( 0.867 -2.392 1.031) 2.746 3.902 ( -0.601 -1.039 1.997) 2.330 4.000 ( -0.466 -1.809 0.740) 2.009 4.031 ( -1.122 -1.557 -0.548) 1.996 4.078 ( 1.607 -2.395 -1.456) 3.231 4.125 ( 1.403 -2.636 -0.366) 3.009 4.162 ( -0.764 -0.844 -0.001) 1.138 4.162 ( -0.868 -3.332 0.873) 3.553 4.342 ( -0.850 -2.038 1.022) 2.433 4.475 ( -5.012 1.892 -4.079) 6.733 4.536 ( -0.455 -1.223 0.260) 1.331 4.568 ( -1.185 0.595 -0.773) 1.534 4.830 ( 2.886 -3.945 0.557) 4.920 4.843 ( 2.015 -3.759 0.621) 4.310 4.934 ( -1.120 -2.562 0.030) 2.796 4.969 ( -0.128 -0.216 -1.133) 1.161 4.995 ( 0.130 -1.598 2.480) 2.953 5.127 ( -0.570 0.137 0.275) 0.648 5.141 ( -1.048 3.027 -2.970) 4.368 5.161 ( -0.239 2.324 -0.954) 2.524 5.334 ( -0.787 -6.993 0.638) 7.066 5.342 ( -1.745 -7.114 0.313) 7.332 5.429 ( 2.083 -5.345 0.615) 5.769 5.453 ( -0.947 -4.656 -0.195) 4.755 5.845 ( 3.097 -4.161 0.954) 5.274 5.896 ( 2.985 -2.512 -1.183) 4.077 6.148 ( 0.206 0.377 1.508) 1.568 6.191 ( -0.335 0.162 -0.406) 0.551 6.260 ( -2.560 -3.788 1.608) 4.846 6.381 ( -1.112 2.056 -3.410) 4.134 7.476 ( 0.647 -2.320 0.080) 2.410 7.487 ( 0.021 -2.370 -0.021) 2.371 7.574 ( 0.489 0.521 0.977) 1.210 7.650 ( 4.031 4.271 -2.596) 6.421 7.879 ( -1.800 -2.138 3.153) 4.214 7.915 ( 0.835 0.939 5.146) 5.297 8.064 ( -1.841 -5.203 -3.253) 6.407 8.173 ( -1.174 1.154 -3.605) 3.963 8.312 ( -0.115 -2.949 1.455) 3.290 8.397 ( 5.256 1.650 -2.610) 6.096 8.520 ( 3.674 0.672 1.980) 4.227 8.590 ( 0.657 -0.144 -2.088) 2.193 8.705 ( -1.789 0.573 3.131) 3.652 8.798 ( 0.198 4.181 -1.554) 4.465 9.216 ( 0.239 -1.355 1.180) 1.812 9.254 ( -0.742 0.038 -0.468) 0.879 ======================= Grid point 73 (26/63) ======================= q-point: (-0.50 0.00 0.25) 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 6.24e-05 6.24e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.268 ( 3.184 -4.901 3.288) 6.705 1.268 ( -3.184 4.901 3.288) 6.705 1.495 ( 0.280 -4.334 -0.792) 4.415 1.495 ( -0.280 4.334 -0.792) 4.415 1.557 ( -2.249 -2.479 0.252) 3.356 1.557 ( 2.249 2.479 0.252) 3.356 1.638 ( 0.934 -0.963 -1.887) 2.315 1.638 ( -0.934 0.963 -1.887) 2.315 1.770 ( -0.289 -2.247 0.446) 2.309 1.770 ( 0.289 2.247 0.446) 2.309 1.800 ( -0.172 -4.322 -1.883) 4.718 1.800 ( 0.172 4.322 -1.883) 4.718 1.847 ( -2.234 -2.778 -2.229) 4.205 1.847 ( 2.234 2.778 -2.229) 4.205 1.947 ( -1.223 -1.075 0.489) 1.700 1.947 ( 1.223 1.075 0.489) 1.700 1.971 ( 0.236 -0.997 0.507) 1.143 1.971 ( -0.236 0.997 0.507) 1.143 2.107 ( 1.372 -3.409 1.612) 4.013 2.107 ( -1.372 3.409 1.612) 4.013 2.202 ( -0.880 -3.560 1.197) 3.857 2.202 ( 0.880 3.560 1.197) 3.857 2.343 ( 2.164 -4.697 -1.399) 5.357 2.343 ( -2.164 4.697 -1.399) 5.357 2.426 ( -0.591 -5.361 2.244) 5.842 2.426 ( 0.591 5.361 2.244) 5.842 2.562 ( 0.013 -5.919 1.942) 6.229 2.562 ( -0.013 5.919 1.942) 6.229 2.608 ( -2.274 -0.723 -0.159) 2.392 2.608 ( 2.274 0.723 -0.159) 2.392 2.726 ( -2.492 0.285 0.184) 2.515 2.726 ( 2.492 -0.285 0.184) 2.515 2.993 ( -0.857 -1.032 -0.613) 1.475 2.993 ( 0.857 1.032 -0.613) 1.475 3.170 ( -3.828 -4.516 -0.774) 5.971 3.170 ( 3.828 4.516 -0.774) 5.971 3.511 ( 0.478 -2.913 0.500) 2.994 3.511 ( -0.478 2.913 0.500) 2.994 3.902 ( -1.013 -0.811 1.328) 1.856 3.902 ( 1.013 0.811 1.328) 1.856 4.028 ( 1.120 -0.599 -0.322) 1.310 4.028 ( -1.120 0.599 -0.322) 1.310 4.124 ( -0.291 -0.796 -2.325) 2.474 4.124 ( 0.291 0.796 -2.325) 2.474 4.187 ( -2.793 -0.188 1.449) 3.152 4.187 ( 2.793 0.188 1.449) 3.152 4.396 ( 2.199 -3.123 -1.716) 4.187 4.396 ( -2.199 3.123 -1.716) 4.187 4.554 ( 0.223 -0.684 -0.299) 0.779 4.554 ( -0.223 0.684 -0.299) 0.779 4.893 ( -2.486 0.170 0.865) 2.637 4.893 ( 2.486 -0.170 0.865) 2.637 4.957 ( -0.782 -0.891 -0.503) 1.288 4.957 ( 0.782 0.891 -0.503) 1.288 5.053 ( 1.863 -3.995 -0.987) 4.517 5.053 ( -1.863 3.995 -0.987) 4.517 5.133 ( -0.061 -0.797 0.140) 0.812 5.133 ( 0.061 0.797 0.140) 0.812 5.408 ( -0.926 0.030 0.465) 1.037 5.408 ( 0.926 -0.030 0.465) 1.037 5.489 ( -0.765 0.075 0.205) 0.796 5.489 ( 0.765 -0.075 0.205) 0.796 5.914 ( 0.700 -1.472 0.111) 1.633 5.914 ( -0.700 1.472 0.111) 1.633 6.162 ( 0.534 -0.379 0.498) 0.822 6.162 ( -0.534 0.379 0.498) 0.822 6.325 ( -0.468 -3.500 -0.720) 3.604 6.325 ( 0.468 3.500 -0.720) 3.604 7.509 ( -0.856 -1.073 0.672) 1.528 7.509 ( 0.856 1.073 0.672) 1.528 7.592 ( -2.608 -3.645 -1.397) 4.695 7.592 ( 2.608 3.645 -1.397) 4.695 7.902 ( -2.733 -1.482 3.980) 5.050 7.902 ( 2.733 1.482 3.980) 5.050 8.135 ( -1.935 -3.262 -3.959) 5.482 8.135 ( 1.935 3.262 -3.959) 5.482 8.367 ( -2.828 -3.579 0.721) 4.618 8.367 ( 2.828 3.579 0.721) 4.618 8.560 ( -0.156 -1.031 -0.644) 1.226 8.560 ( 0.156 1.031 -0.644) 1.226 8.728 ( -0.194 -3.094 0.666) 3.170 8.728 ( 0.194 3.094 0.666) 3.170 9.240 ( 0.397 -0.951 0.135) 1.040 9.240 ( -0.397 0.951 0.135) 1.040 ======================= Grid point 79 (27/63) ======================= q-point: ( 0.12 0.12 0.25) 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 6.24e-05 6.24e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.464 ( 8.889 0.000 17.503) 19.631 0.548 ( 24.693 0.000 10.787) 26.946 0.897 ( 11.288 0.000 36.307) 38.022 0.947 ( 14.562 0.000 -8.418) 16.820 1.023 ( 2.960 0.000 -6.338) 6.995 1.245 ( 5.848 0.000 9.372) 11.047 1.444 ( -0.640 -0.000 6.568) 6.600 1.521 ( -3.613 -0.000 3.284) 4.882 1.571 ( 0.735 0.000 0.613) 0.957 1.734 ( 2.816 0.000 3.447) 4.452 1.757 ( 0.689 0.000 1.618) 1.759 1.772 ( -2.754 -0.000 1.358) 3.071 1.855 ( 2.277 0.000 2.016) 3.041 1.909 ( 2.541 0.000 -2.476) 3.548 1.936 ( -4.899 -0.000 -2.737) 5.612 1.947 ( 1.440 0.000 -6.481) 6.639 2.024 ( -1.484 -0.000 -1.046) 1.816 2.076 ( -4.969 -0.000 -2.761) 5.684 2.080 ( 1.865 0.000 -7.946) 8.162 2.120 ( 1.163 0.000 -5.185) 5.314 2.178 ( -0.880 -0.000 -0.741) 1.151 2.238 ( 1.686 0.000 -20.596) 20.665 2.259 ( 1.397 0.000 0.106) 1.401 2.302 ( -1.884 -0.000 6.809) 7.065 2.444 ( -0.214 -0.000 6.187) 6.191 2.462 ( -3.882 -0.000 -3.862) 5.476 2.497 ( -1.143 -0.000 -1.302) 1.732 2.580 ( 4.934 0.000 5.974) 7.748 2.598 ( -2.243 -0.000 0.478) 2.294 2.676 ( 3.453 0.000 -0.372) 3.473 2.701 ( -3.646 -0.000 2.431) 4.382 2.861 ( -5.115 -0.000 0.912) 5.196 2.882 ( -2.333 -0.000 -3.247) 3.998 2.905 ( -1.861 -0.000 -4.489) 4.859 3.016 ( -2.690 -0.000 1.598) 3.129 3.033 ( 1.082 0.000 -1.160) 1.586 3.442 ( 4.035 0.000 -1.865) 4.445 3.535 ( -1.392 -0.000 -3.704) 3.957 3.703 ( 0.517 0.000 7.310) 7.328 3.875 ( -1.041 -0.000 1.309) 1.672 3.888 ( -0.507 -0.000 1.762) 1.833 3.917 ( -0.972 -0.000 0.759) 1.233 3.948 ( -0.820 -0.000 -4.577) 4.650 4.000 ( 0.330 0.000 -1.960) 1.987 4.079 ( 1.922 0.000 1.904) 2.705 4.106 ( -1.623 -0.000 1.774) 2.405 4.107 ( -2.581 -0.000 2.698) 3.734 4.215 ( -10.046 -0.000 3.495) 10.636 4.502 ( 0.497 0.000 2.956) 2.998 4.632 ( 0.517 0.000 3.000) 3.044 4.659 ( -0.608 -0.000 -3.459) 3.512 4.686 ( -1.983 -0.000 1.260) 2.349 4.779 ( 0.796 0.000 0.969) 1.254 4.874 ( 1.595 0.000 -3.971) 4.280 4.897 ( -2.678 -0.000 4.113) 4.908 4.938 ( -7.384 -0.000 5.809) 9.395 4.952 ( 0.178 0.000 -0.391) 0.430 4.988 ( 1.671 0.000 1.015) 1.955 5.057 ( 1.553 0.000 1.940) 2.485 5.167 ( -3.040 -0.000 4.824) 5.702 5.290 ( -0.393 -0.000 -6.328) 6.340 5.370 ( -4.999 -0.000 -3.203) 5.937 5.678 ( 10.247 0.000 1.110) 10.307 5.774 ( 10.021 0.000 -5.557) 11.459 6.038 ( 0.787 0.000 0.730) 1.073 6.137 ( 6.280 0.000 -4.937) 7.988 6.164 ( -2.953 -0.000 1.877) 3.500 6.254 ( -2.597 -0.000 -1.608) 3.054 7.372 ( 1.390 0.000 0.808) 1.608 7.433 ( 1.176 0.000 -2.383) 2.658 7.587 ( 2.533 0.000 4.193) 4.899 7.721 ( 2.409 0.000 -2.011) 3.138 7.815 ( -1.738 -0.000 -0.553) 1.824 7.848 ( -2.161 -0.000 -2.522) 3.321 8.128 ( -0.724 -0.000 0.921) 1.172 8.216 ( -4.666 -0.000 -1.938) 5.052 8.264 ( 12.197 0.000 -3.285) 12.632 8.356 ( 6.510 0.000 -4.319) 7.813 8.513 ( 5.215 0.000 3.225) 6.132 8.594 ( 4.335 0.000 -1.004) 4.450 9.027 ( -2.817 -0.000 0.571) 2.874 9.029 ( -6.326 -0.000 2.132) 6.676 9.110 ( 0.256 0.000 -0.225) 0.341 9.116 ( 0.961 0.000 -0.710) 1.195 ======================= Grid point 80 (28/63) ======================= q-point: ( 0.25 0.12 0.25) 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 6.24e-05 6.24e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.674 ( 10.406 -11.400 10.508) 18.672 0.759 ( 16.930 -7.249 12.037) 22.001 1.053 ( 10.643 -4.677 -4.629) 12.513 1.160 ( 3.961 -9.399 0.071) 10.200 1.212 ( 13.075 -17.732 15.555) 26.969 1.359 ( 4.387 -6.365 2.638) 8.168 1.470 ( 1.985 -4.359 8.152) 9.455 1.521 ( 2.407 -1.787 1.837) 3.516 1.609 ( -0.219 -2.920 1.203) 3.166 1.706 ( -0.888 2.792 1.495) 3.289 1.756 ( 0.520 -0.265 -2.363) 2.434 1.803 ( 3.551 -0.903 4.114) 5.509 1.854 ( -0.062 0.060 -0.083) 0.119 1.893 ( 0.265 -0.398 -1.978) 2.035 1.929 ( -3.462 -2.381 -3.254) 5.314 1.986 ( -4.949 1.515 -1.302) 5.337 2.006 ( 0.252 -0.220 0.032) 0.336 2.045 ( -2.060 4.230 -2.758) 5.454 2.096 ( 2.270 -2.152 -2.267) 3.863 2.121 ( 0.561 -3.926 -6.484) 7.601 2.183 ( 0.081 0.338 1.676) 1.712 2.227 ( -4.997 2.649 3.607) 6.708 2.286 ( 2.497 -0.510 -0.562) 2.609 2.314 ( 3.847 -5.156 -16.403) 17.620 2.349 ( 0.378 6.687 2.842) 7.275 2.380 ( -0.611 5.649 -1.200) 5.807 2.542 ( -4.913 -2.845 1.383) 5.843 2.596 ( 0.035 -1.510 0.371) 1.556 2.651 ( 0.601 -2.527 4.239) 4.971 2.669 ( -3.344 0.195 1.343) 3.608 2.716 ( 0.117 -1.125 -1.279) 1.708 2.800 ( -2.406 3.747 0.235) 4.459 2.858 ( -5.445 -2.247 -0.547) 5.916 2.915 ( -3.836 -2.405 -2.011) 4.954 2.980 ( -3.993 1.269 1.652) 4.503 3.067 ( 1.311 -2.652 -3.704) 4.740 3.433 ( 3.111 2.525 -0.634) 4.057 3.527 ( -1.919 -0.534 -3.789) 4.281 3.737 ( 0.946 -4.432 1.197) 4.687 3.853 ( -0.083 3.490 -2.071) 4.059 3.902 ( -1.327 -3.078 1.524) 3.682 3.928 ( -2.283 -3.549 0.427) 4.241 3.946 ( 1.647 -3.100 1.230) 3.720 4.006 ( -0.554 -2.319 -0.686) 2.481 4.059 ( 1.472 0.758 5.196) 5.453 4.125 ( 0.122 -1.953 3.667) 4.157 4.191 ( -1.576 -5.845 -0.204) 6.057 4.348 ( -11.197 -10.450 -3.640) 15.742 4.504 ( -0.474 -0.275 2.215) 2.281 4.606 ( -1.885 1.936 -0.709) 2.793 4.684 ( 2.355 -2.395 1.136) 3.546 4.742 ( -2.082 -5.781 -0.628) 6.176 4.804 ( 1.614 -1.448 0.694) 2.277 4.875 ( -0.410 -3.430 -1.405) 3.729 4.941 ( -2.912 -2.085 5.473) 6.541 4.982 ( -0.017 -5.454 0.499) 5.476 5.001 ( -1.660 -6.129 0.468) 6.367 5.096 ( 1.067 -8.764 -0.156) 8.830 5.133 ( 2.044 -6.676 0.302) 6.989 5.149 ( -1.078 -0.037 2.925) 3.118 5.272 ( -0.923 1.241 -5.495) 5.708 5.305 ( -3.193 3.145 -2.598) 5.181 5.736 ( 8.411 -0.325 1.290) 8.516 5.828 ( 7.514 0.011 -3.993) 8.509 6.038 ( 1.595 -3.520 5.124) 6.418 6.151 ( -2.823 -0.452 1.562) 3.258 6.230 ( -3.512 0.196 -1.604) 3.866 6.303 ( -0.021 -7.301 -7.966) 10.806 7.393 ( 1.504 -1.152 0.741) 2.034 7.443 ( 0.860 -0.333 -1.787) 2.011 7.605 ( 3.454 0.379 3.544) 4.963 7.740 ( 3.249 0.114 -2.884) 4.346 7.807 ( -2.049 -0.785 0.011) 2.194 7.865 ( -2.799 -3.182 -2.469) 4.905 8.069 ( 1.130 5.178 3.153) 6.167 8.187 ( -3.222 0.284 -2.208) 3.916 8.274 ( 8.996 2.832 1.743) 9.591 8.407 ( 6.131 0.116 -4.412) 7.554 8.563 ( 4.923 -0.997 1.831) 5.346 8.613 ( 4.938 1.671 -0.468) 5.234 8.850 ( -2.310 6.972 3.360) 8.077 8.968 ( -1.289 4.894 -2.953) 5.859 9.159 ( -0.512 -2.162 1.663) 2.776 9.183 ( -1.480 -4.213 -0.108) 4.467 ======================= Grid point 81 (29/63) ======================= q-point: ( 0.38 0.12 0.25) 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 6.24e-05 6.24e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.951 ( 10.535 -10.139 5.200) 15.519 1.024 ( 10.599 -10.951 8.767) 17.582 1.231 ( 8.653 -6.997 -5.995) 12.640 1.342 ( -3.445 -9.228 2.928) 10.276 1.445 ( 3.473 -5.226 -4.748) 7.868 1.511 ( 2.981 -4.831 4.848) 7.465 1.595 ( 1.596 -3.676 -0.311) 4.019 1.652 ( -1.682 -0.276 -3.246) 3.666 1.684 ( 1.300 -3.503 1.883) 4.184 1.709 ( 3.945 -4.468 1.599) 6.172 1.777 ( 3.392 -0.826 1.974) 4.010 1.833 ( 3.019 -2.050 1.553) 3.966 1.876 ( 0.110 -1.392 4.175) 4.403 1.895 ( -2.685 -1.870 -0.066) 3.272 1.929 ( -3.736 -0.675 0.437) 3.822 1.949 ( -3.194 -1.236 -0.653) 3.486 2.000 ( -0.373 -0.070 -0.488) 0.618 2.016 ( 1.092 -3.278 1.400) 3.728 2.096 ( -1.254 2.534 -0.286) 2.842 2.141 ( -1.639 0.976 3.403) 3.901 2.150 ( -1.060 1.708 0.973) 2.233 2.207 ( -0.471 5.414 0.848) 5.500 2.246 ( 3.899 -3.666 -3.694) 6.503 2.263 ( 3.941 5.202 0.418) 6.540 2.347 ( 1.444 -1.147 -1.164) 2.181 2.465 ( 2.874 -4.594 -5.725) 7.882 2.551 ( -5.195 -2.573 1.779) 6.064 2.576 ( -4.427 1.881 0.257) 4.817 2.651 ( -3.545 1.177 -2.070) 4.271 2.667 ( -0.326 1.933 0.756) 2.101 2.679 ( 0.117 -1.004 0.779) 1.276 2.778 ( 3.045 0.873 -0.897) 3.292 2.885 ( -5.281 -3.155 -0.431) 6.167 2.939 ( -3.767 -2.100 -0.709) 4.371 2.960 ( -5.719 -4.628 2.670) 7.826 3.148 ( 3.343 -4.075 -6.282) 8.200 3.419 ( 1.851 0.224 0.652) 1.975 3.535 ( -2.560 -1.589 -3.647) 4.731 3.826 ( 0.980 -3.078 0.472) 3.264 3.859 ( 0.705 -2.954 -0.331) 3.055 3.950 ( -2.082 -2.393 2.638) 4.125 3.974 ( -2.274 -3.319 -0.066) 4.024 4.041 ( 1.833 -2.913 0.565) 3.488 4.063 ( 1.259 -4.417 -0.157) 4.595 4.088 ( 1.683 -3.379 2.023) 4.282 4.151 ( -0.398 -0.768 1.918) 2.105 4.274 ( -2.133 -4.189 0.717) 4.755 4.416 ( -8.201 -4.101 -4.023) 10.013 4.509 ( -0.989 -0.883 0.848) 1.574 4.565 ( -2.395 0.725 -0.902) 2.660 4.764 ( 3.158 -4.012 1.573) 5.342 4.819 ( 3.525 -2.087 -0.693) 4.155 4.862 ( -0.842 -4.249 1.069) 4.462 4.950 ( 1.060 -2.436 -2.376) 3.564 4.959 ( -2.126 -1.768 4.322) 5.131 5.101 ( -4.272 -5.319 -0.489) 6.840 5.117 ( -0.575 -5.029 1.080) 5.176 5.159 ( -0.493 -4.679 -0.600) 4.743 5.222 ( -1.084 0.660 -1.489) 1.957 5.232 ( 0.197 -0.915 -3.115) 3.252 5.303 ( 1.071 -8.567 0.488) 8.647 5.317 ( 0.200 -8.031 0.387) 8.043 5.812 ( 6.376 -2.475 1.271) 6.957 5.885 ( 5.786 -1.526 -2.166) 6.364 6.126 ( -2.570 -2.552 1.840) 4.063 6.159 ( 1.152 -3.447 3.620) 5.130 6.197 ( -4.855 0.433 -0.827) 4.944 6.381 ( -0.640 -1.724 -5.562) 5.859 7.433 ( 0.982 -2.219 0.339) 2.450 7.458 ( 0.436 -0.895 -0.959) 1.382 7.608 ( 2.590 1.489 2.721) 4.041 7.745 ( 3.922 2.207 -4.198) 6.154 7.822 ( -2.021 -2.054 1.215) 3.127 7.915 ( -2.674 -3.160 -1.898) 4.554 7.999 ( 1.293 1.746 4.882) 5.344 8.172 ( -1.344 -0.253 -3.303) 3.575 8.294 ( 5.308 0.235 3.371) 6.293 8.439 ( 4.652 -0.210 -3.550) 5.856 8.583 ( 1.702 2.752 0.718) 3.314 8.608 ( 5.197 0.768 0.120) 5.255 8.734 ( -2.188 4.005 2.869) 5.391 8.880 ( 0.179 4.209 -3.573) 5.524 9.190 ( 0.042 -1.550 1.807) 2.381 9.231 ( -1.284 -1.979 -0.293) 2.377 ======================= Grid point 82 (30/63) ======================= q-point: ( 0.50 0.12 0.25) 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 6.24e-05 6.24e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.177 ( 7.180 -7.679 3.242) 11.001 1.262 ( 4.637 -6.554 5.028) 9.474 1.404 ( 6.006 -5.900 -4.319) 9.462 1.445 ( -3.403 -4.744 3.005) 6.567 1.561 ( 2.188 -2.893 0.326) 3.642 1.595 ( 4.690 -2.155 -5.231) 7.349 1.651 ( 1.770 2.100 -0.553) 2.802 1.655 ( 0.436 1.485 2.128) 2.631 1.695 ( -5.121 -4.311 -0.699) 6.730 1.705 ( 1.012 -1.494 -2.722) 3.266 1.826 ( 0.920 -1.106 -0.526) 1.532 1.837 ( 0.577 2.036 0.073) 2.117 1.851 ( -4.264 2.602 -0.389) 5.011 1.887 ( -0.328 -1.634 0.872) 1.881 1.898 ( -4.712 3.199 -1.198) 5.820 1.935 ( -2.435 -1.326 -0.137) 2.776 1.966 ( -2.960 0.326 0.287) 2.992 2.029 ( -2.719 5.645 -0.869) 6.326 2.084 ( 2.630 -0.590 1.669) 3.170 2.138 ( 1.186 1.356 1.179) 2.154 2.192 ( 0.988 -1.341 -1.475) 2.225 2.221 ( 2.034 0.677 1.969) 2.911 2.290 ( 2.533 -10.470 2.837) 11.140 2.325 ( -0.283 0.725 2.673) 2.784 2.363 ( 4.944 -3.644 0.669) 6.178 2.453 ( -0.049 2.406 0.386) 2.437 2.550 ( -1.895 -1.123 -0.544) 2.269 2.577 ( -2.794 2.405 2.048) 4.217 2.586 ( -0.173 0.327 1.970) 2.005 2.636 ( -0.415 -0.814 0.762) 1.190 2.737 ( 2.606 -1.272 -1.976) 3.509 2.757 ( 1.673 3.096 -1.034) 3.668 2.919 ( -4.431 -4.186 -0.444) 6.112 2.967 ( -2.393 -2.696 -0.970) 3.733 3.040 ( -4.355 -6.537 2.437) 8.224 3.236 ( 4.975 -1.106 -5.698) 7.645 3.451 ( 0.112 -2.694 1.050) 2.894 3.534 ( -2.707 0.277 -1.830) 3.279 3.872 ( -0.369 -1.238 1.859) 2.264 3.901 ( 0.884 -1.537 1.794) 2.522 3.993 ( -0.541 -3.242 0.571) 3.336 4.006 ( -2.621 -1.640 -0.159) 3.096 4.096 ( 0.591 -2.292 -1.817) 2.984 4.136 ( 0.461 -0.197 -1.373) 1.462 4.146 ( -0.820 -2.341 1.475) 2.886 4.187 ( 4.091 -2.563 0.868) 4.905 4.335 ( -0.257 -3.832 -0.379) 3.859 4.407 ( -5.263 -0.004 -2.768) 5.946 4.528 ( -0.672 -1.594 0.042) 1.731 4.550 ( -1.522 -0.291 -0.696) 1.699 4.855 ( 0.783 -3.229 1.588) 3.683 4.888 ( 4.629 -2.290 -0.086) 5.165 4.923 ( -0.560 -2.421 0.479) 2.531 4.971 ( 0.508 -0.112 -1.121) 1.235 4.994 ( -0.350 -2.737 1.206) 3.011 5.092 ( -4.589 1.050 -2.133) 5.168 5.134 ( 0.023 1.300 -0.000) 1.301 5.157 ( -0.161 1.735 -0.386) 1.784 5.331 ( 0.107 -7.345 0.162) 7.347 5.337 ( 1.006 -7.265 0.251) 7.339 5.439 ( -1.010 -4.805 0.384) 4.925 5.446 ( 0.135 -4.728 0.129) 4.732 5.898 ( 5.125 -2.246 0.918) 5.670 5.938 ( 3.379 -0.049 -0.719) 3.455 6.134 ( -2.382 -1.752 0.450) 2.991 6.151 ( -5.533 0.629 -0.210) 5.573 6.253 ( 1.196 -4.208 2.225) 4.908 6.378 ( 0.568 1.545 -2.910) 3.343 7.480 ( 0.035 -1.406 -0.154) 1.415 7.486 ( -0.301 -2.697 -0.187) 2.720 7.583 ( 0.885 2.221 1.937) 3.077 7.701 ( 3.384 4.904 -3.765) 7.048 7.849 ( -2.333 -2.160 2.595) 4.104 7.934 ( 1.920 0.001 3.396) 3.901 8.036 ( -2.524 -4.682 -1.409) 5.503 8.172 ( 0.197 0.145 -4.422) 4.429 8.326 ( 3.074 -0.592 3.677) 4.829 8.464 ( 4.610 2.287 -2.980) 5.946 8.538 ( -1.526 0.401 0.915) 1.824 8.588 ( -0.767 3.019 -0.961) 3.260 8.696 ( 0.771 -0.601 2.803) 2.969 8.804 ( 0.791 4.240 -2.025) 4.765 9.219 ( 0.268 -1.456 0.885) 1.725 9.245 ( -0.611 -0.272 -0.230) 0.708 ======================= Grid point 83 (31/63) ======================= q-point: (-0.38 0.12 0.25) 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 6.24e-05 6.24e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.224 ( -2.625 8.189 4.300) 9.614 1.320 ( 3.497 -0.891 3.735) 5.193 1.480 ( -2.003 6.296 -2.888) 7.210 1.499 ( 0.737 1.247 -0.277) 1.474 1.544 ( 1.107 -2.917 0.532) 3.165 1.601 ( 3.056 -1.210 0.175) 3.291 1.615 ( -2.146 2.382 -0.101) 3.207 1.663 ( 2.140 1.533 -3.925) 4.726 1.718 ( -3.920 3.951 -1.097) 5.673 1.755 ( -1.714 -2.009 0.760) 2.748 1.796 ( -2.133 -1.090 -1.623) 2.893 1.822 ( 1.597 -2.719 -2.327) 3.919 1.842 ( 2.205 -1.808 -0.741) 2.946 1.894 ( 3.168 -1.613 -2.281) 4.224 1.926 ( -1.140 -2.443 0.999) 2.875 1.952 ( -0.250 -1.871 -0.201) 1.899 1.960 ( -1.098 -1.716 -0.016) 2.038 1.971 ( -0.805 -2.061 0.765) 2.341 2.093 ( -0.463 5.979 4.126) 7.280 2.125 ( 1.381 -2.270 0.671) 2.741 2.188 ( -0.924 -2.764 0.826) 3.029 2.208 ( -0.060 2.476 0.478) 2.523 2.316 ( -1.358 3.819 -0.234) 4.060 2.363 ( 0.343 1.331 -1.924) 2.364 2.414 ( -0.214 -3.787 2.225) 4.397 2.463 ( 3.622 0.691 2.469) 4.438 2.554 ( -1.077 5.794 1.175) 6.009 2.560 ( -0.299 -3.699 1.502) 4.003 2.597 ( 0.713 -0.754 -0.594) 1.196 2.632 ( 0.268 0.700 1.262) 1.468 2.693 ( -1.479 0.471 0.549) 1.646 2.757 ( 1.822 0.738 -1.403) 2.416 2.970 ( -2.074 -2.790 -0.190) 3.481 3.003 ( 0.350 -1.841 -1.061) 2.154 3.128 ( -2.407 -4.117 1.092) 4.892 3.217 ( 3.144 5.568 -1.583) 6.587 3.495 ( -1.484 1.598 0.682) 2.284 3.511 ( -0.366 -2.978 0.073) 3.001 3.886 ( -0.983 -0.341 0.997) 1.442 3.917 ( 0.828 0.477 1.334) 1.640 4.013 ( -0.789 -0.472 0.142) 0.930 4.041 ( 0.689 -1.285 -0.471) 1.533 4.102 ( -1.349 1.021 -1.617) 2.341 4.146 ( 1.108 -0.051 -1.516) 1.878 4.162 ( -0.830 -0.262 1.370) 1.623 4.229 ( 3.251 1.325 -0.304) 3.524 4.364 ( -2.192 0.664 -0.282) 2.308 4.431 ( 2.359 -4.702 -2.550) 5.846 4.549 ( -0.472 -0.030 -0.327) 0.575 4.553 ( -0.269 -1.317 -0.446) 1.416 4.863 ( -1.814 1.592 1.266) 2.725 4.915 ( 0.608 2.807 -0.529) 2.920 4.960 ( 1.404 -1.492 -0.038) 2.049 4.971 ( 1.133 0.483 -0.538) 1.344 5.023 ( -2.468 2.293 0.063) 3.369 5.068 ( 0.446 -4.488 -1.497) 4.752 5.131 ( -0.175 -0.794 0.183) 0.834 5.133 ( -0.121 0.689 0.191) 0.725 5.410 ( 1.105 -0.168 0.855) 1.407 5.432 ( 2.444 -0.050 -0.006) 2.444 5.467 ( -2.259 0.398 0.543) 2.357 5.487 ( -1.042 -0.595 -0.211) 1.219 5.914 ( 0.352 3.667 0.449) 3.711 5.935 ( 2.248 1.713 -0.320) 2.844 6.119 ( -3.993 -1.157 1.203) 4.328 6.169 ( -0.541 -2.297 -0.607) 2.437 6.325 ( 0.632 -1.424 -0.416) 1.613 6.346 ( 1.695 0.967 -0.454) 2.003 7.497 ( -0.783 -0.443 0.672) 1.123 7.518 ( 0.372 0.904 0.370) 1.046 7.561 ( -1.936 -1.905 -0.085) 2.718 7.621 ( 1.622 4.670 -2.241) 5.428 7.872 ( -1.586 -1.602 4.440) 4.980 7.940 ( 2.747 1.314 3.816) 4.882 8.113 ( -0.791 -4.106 -4.451) 6.106 8.158 ( 0.774 1.557 -5.369) 5.643 8.342 ( -0.410 0.561 3.075) 3.153 8.406 ( 2.785 4.363 0.137) 5.178 8.503 ( -5.149 1.606 0.673) 5.436 8.580 ( 0.302 -1.647 -2.610) 3.101 8.732 ( 0.792 -1.572 0.739) 1.909 8.739 ( 0.994 2.081 0.890) 2.472 9.235 ( -0.289 0.770 0.331) 0.886 9.246 ( 0.371 -1.001 -0.050) 1.069 ======================= Grid point 84 (32/63) ======================= q-point: (-0.25 0.12 0.25) 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 6.24e-05 6.24e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.987 ( -3.739 13.602 5.566) 15.165 1.187 ( -0.970 13.020 7.109) 14.866 1.302 ( -1.317 10.255 -8.813) 13.586 1.482 ( -1.672 6.681 -5.801) 9.005 1.533 ( 2.512 -0.117 2.374) 3.458 1.573 ( -2.118 -1.652 0.517) 2.735 1.590 ( 1.372 5.353 0.271) 5.532 1.617 ( -2.491 2.677 -0.459) 3.686 1.690 ( 1.136 0.385 1.883) 2.232 1.769 ( -0.433 0.931 1.536) 1.847 1.793 ( -1.118 1.314 0.776) 1.892 1.858 ( 3.109 -2.100 1.876) 4.195 1.877 ( 0.077 -0.932 0.047) 0.937 1.930 ( -0.921 -2.294 -1.647) 2.971 1.983 ( 1.800 -0.145 0.963) 2.047 1.997 ( -0.182 -0.643 0.171) 0.690 2.034 ( 1.568 -4.454 0.290) 4.731 2.041 ( -0.598 -4.812 0.921) 4.935 2.083 ( 2.008 -5.785 -0.721) 6.166 2.113 ( 0.825 4.746 -1.200) 4.965 2.151 ( -3.157 8.087 1.382) 8.790 2.197 ( 0.147 0.080 0.112) 0.202 2.251 ( -0.204 7.251 3.095) 7.887 2.260 ( -0.575 6.830 3.222) 7.574 2.292 ( -1.973 1.030 1.638) 2.763 2.481 ( 0.576 -0.459 -1.923) 2.059 2.573 ( 0.236 -4.807 -0.837) 4.885 2.598 ( -0.712 -1.477 0.771) 1.812 2.630 ( 2.122 -1.811 -0.549) 2.844 2.663 ( -0.310 -2.031 -0.489) 2.112 2.689 ( -0.670 0.447 -2.078) 2.228 2.738 ( 0.485 0.651 -2.570) 2.695 2.995 ( 1.047 -0.328 -0.563) 1.233 3.033 ( 1.465 -0.339 -0.956) 1.782 3.108 ( 0.761 6.384 0.827) 6.482 3.134 ( -1.796 1.725 -1.386) 2.850 3.437 ( -0.499 3.435 2.857) 4.496 3.559 ( -0.056 -1.533 -1.921) 2.458 3.858 ( -0.428 2.413 0.737) 2.559 3.908 ( 0.292 1.274 1.556) 2.032 4.002 ( -0.121 1.581 0.170) 1.595 4.042 ( 0.802 1.501 -0.120) 1.706 4.061 ( -1.007 2.216 -0.275) 2.449 4.113 ( -0.383 3.295 1.045) 3.478 4.169 ( 0.379 0.250 -0.890) 0.999 4.176 ( 0.614 4.730 -0.571) 4.804 4.353 ( 0.619 0.704 2.045) 2.249 4.528 ( 2.682 -2.824 -4.250) 5.765 4.539 ( 0.071 0.532 -0.082) 0.543 4.575 ( -0.154 -1.183 -1.053) 1.591 4.803 ( -1.135 3.733 0.609) 3.949 4.824 ( -0.813 4.660 0.507) 4.758 4.948 ( 0.743 2.468 -0.625) 2.652 4.971 ( 0.207 1.177 -1.057) 1.595 4.992 ( -0.172 0.709 3.153) 3.237 5.129 ( 0.088 -0.240 0.292) 0.388 5.146 ( -0.089 -3.462 -3.075) 4.631 5.160 ( -0.169 -2.125 -0.950) 2.334 5.355 ( 2.127 6.583 0.614) 6.946 5.362 ( 0.964 6.975 0.160) 7.043 5.397 ( -2.597 5.449 1.514) 6.223 5.467 ( 1.013 3.238 -1.214) 3.604 5.818 ( -1.070 5.877 0.804) 6.028 5.865 ( -1.478 5.175 -1.118) 5.497 6.139 ( -0.637 -1.851 1.610) 2.535 6.186 ( -0.436 0.773 -0.434) 0.988 6.291 ( 1.464 2.471 1.164) 3.099 6.399 ( 1.011 -2.610 -3.440) 4.435 7.467 ( -0.498 2.664 0.406) 2.740 7.487 ( -0.013 2.194 0.004) 2.194 7.568 ( -0.328 0.779 0.150) 0.858 7.610 ( -1.763 -3.385 -1.145) 3.985 7.887 ( -0.117 -0.545 6.371) 6.395 7.915 ( 0.357 2.266 3.361) 4.069 8.084 ( 1.001 5.216 -4.734) 7.115 8.205 ( 3.035 -2.956 -5.974) 7.324 8.294 ( -3.252 2.059 1.167) 4.022 8.360 ( 0.139 2.463 -0.803) 2.594 8.468 ( -3.158 -1.205 3.240) 4.682 8.580 ( -0.550 1.489 -2.969) 3.367 8.726 ( 0.998 -0.991 2.841) 3.170 8.798 ( 0.068 -3.917 -1.000) 4.043 9.214 ( -0.088 1.269 1.407) 1.896 9.262 ( 0.344 -0.287 -0.628) 0.772 ======================= Grid point 85 (33/63) ======================= q-point: (-0.12 0.12 0.25) 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 6.24e-05 6.24e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.699 ( 0.000 14.833 8.050) 16.877 0.910 ( 0.000 15.244 11.215) 18.925 1.092 ( 0.000 10.813 -10.500) 15.072 1.334 ( 0.000 9.135 -8.729) 12.635 1.464 ( 0.000 9.552 5.461) 11.003 1.506 ( 0.000 2.463 3.618) 4.377 1.508 ( 0.000 3.383 2.194) 4.032 1.570 ( 0.000 21.348 12.454) 24.715 1.652 ( -0.000 -3.197 -2.305) 3.941 1.704 ( 0.000 3.301 4.505) 5.585 1.746 ( 0.000 1.128 2.076) 2.362 1.790 ( 0.000 5.792 5.230) 7.804 1.898 ( -0.000 -0.794 -4.989) 5.052 1.952 ( 0.000 4.638 -2.395) 5.220 1.962 ( -0.000 -1.796 -3.948) 4.338 1.972 ( -0.000 -2.278 4.224) 4.800 2.001 ( 0.000 1.740 -2.791) 3.289 2.055 ( -0.000 -1.408 -1.397) 1.983 2.134 ( -0.000 -4.545 3.339) 5.640 2.144 ( 0.000 5.395 3.158) 6.251 2.152 ( -0.000 -5.578 2.213) 6.001 2.193 ( 0.000 1.897 -2.849) 3.423 2.231 ( -0.000 -5.771 0.889) 5.839 2.260 ( -0.000 -3.884 2.281) 4.504 2.283 ( -0.000 -0.645 -0.969) 1.164 2.409 ( 0.000 6.763 -13.614) 15.201 2.606 ( 0.000 0.299 0.847) 0.898 2.655 ( -0.000 -3.358 0.789) 3.449 2.669 ( 0.000 1.253 0.638) 1.406 2.675 ( 0.000 0.157 1.101) 1.112 2.702 ( -0.000 -2.572 -2.396) 3.515 2.753 ( -0.000 -2.096 -2.308) 3.118 2.983 ( 0.000 2.572 -1.297) 2.880 3.021 ( 0.000 2.130 1.803) 2.790 3.023 ( 0.000 2.391 -0.954) 2.574 3.077 ( 0.000 2.705 -1.771) 3.233 3.385 ( 0.000 1.201 3.148) 3.369 3.562 ( 0.000 0.960 -3.715) 3.837 3.812 ( 0.000 1.828 -0.633) 1.935 3.849 ( 0.000 4.914 -1.640) 5.180 3.958 ( 0.000 2.649 0.488) 2.694 4.007 ( 0.000 2.865 0.816) 2.979 4.025 ( 0.000 0.591 4.358) 4.398 4.029 ( 0.000 4.977 0.024) 4.977 4.086 ( 0.000 4.755 -0.243) 4.761 4.151 ( 0.000 1.640 0.958) 1.899 4.317 ( 0.000 3.735 3.071) 4.835 4.515 ( 0.000 1.307 1.358) 1.885 4.565 ( 0.000 0.961 -6.031) 6.107 4.596 ( -0.000 -1.412 -1.778) 2.271 4.711 ( 0.000 4.212 2.069) 4.693 4.777 ( 0.000 1.198 -0.259) 1.225 4.893 ( 0.000 3.585 -1.598) 3.925 4.933 ( 0.000 2.848 -1.973) 3.465 4.978 ( 0.000 0.949 4.998) 5.087 5.127 ( 0.000 1.885 0.883) 2.081 5.160 ( 0.000 3.363 0.720) 3.439 5.170 ( 0.000 5.615 -1.315) 5.767 5.215 ( 0.000 7.100 -1.107) 7.185 5.244 ( 0.000 2.367 -1.951) 3.067 5.292 ( 0.000 1.294 0.505) 1.389 5.385 ( 0.000 5.245 -2.814) 5.952 5.700 ( 0.000 5.560 0.906) 5.633 5.749 ( 0.000 5.851 -1.116) 5.956 6.124 ( 0.000 5.170 2.359) 5.683 6.163 ( -0.000 -0.723 0.901) 1.155 6.271 ( 0.000 0.428 0.018) 0.429 6.426 ( 0.000 0.900 -8.011) 8.061 7.412 ( 0.000 2.627 0.399) 2.657 7.449 ( 0.000 1.522 -1.457) 2.107 7.566 ( -0.000 -0.266 2.694) 2.707 7.661 ( -0.000 -2.638 -1.496) 3.033 7.864 ( 0.000 2.464 1.587) 2.931 7.908 ( -0.000 -1.869 9.867) 10.042 7.981 ( 0.000 5.455 -3.582) 6.526 8.235 ( 0.000 2.065 2.576) 3.302 8.269 ( -0.000 -1.287 -7.890) 7.994 8.315 ( 0.000 1.756 -1.153) 2.101 8.497 ( -0.000 -2.226 2.002) 2.994 8.548 ( 0.000 1.044 -0.798) 1.314 8.773 ( -0.000 -3.624 2.901) 4.642 8.878 ( -0.000 -4.616 -2.370) 5.189 9.190 ( 0.000 1.194 2.570) 2.834 9.256 ( 0.000 1.275 -0.643) 1.428 ======================= Grid point 88 (34/63) ======================= q-point: ( 0.25 0.25 0.25) 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 6.24e-05 6.24e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.614 ( 13.489 0.000 13.434) 19.037 0.792 ( 13.154 0.000 20.077) 24.002 1.057 ( 4.797 0.000 1.188) 4.942 1.145 ( 12.046 0.000 -0.646) 12.064 1.173 ( 26.085 0.000 12.890) 29.096 1.310 ( 3.663 0.000 2.364) 4.359 1.420 ( -2.722 -0.000 5.229) 5.895 1.513 ( 4.756 0.000 3.485) 5.896 1.599 ( 3.541 0.000 2.147) 4.142 1.728 ( -2.324 -0.000 -4.781) 5.316 1.774 ( 1.351 0.000 4.076) 4.294 1.780 ( 4.191 0.000 3.266) 5.313 1.870 ( -4.862 -0.000 -3.715) 6.119 1.893 ( 2.263 0.000 3.349) 4.041 1.941 ( -2.342 -0.000 -2.360) 3.325 1.948 ( 2.690 0.000 -2.822) 3.899 1.989 ( -3.823 -0.000 0.175) 3.827 2.038 ( -0.704 -0.000 -3.729) 3.794 2.086 ( -0.316 -0.000 -8.799) 8.804 2.143 ( -4.425 -0.000 3.138) 5.425 2.147 ( 2.338 0.000 -5.272) 5.767 2.230 ( -3.977 -0.000 1.442) 4.231 2.271 ( 3.128 0.000 -18.227) 18.493 2.300 ( 0.990 0.000 2.369) 2.568 2.400 ( -5.650 -0.000 -3.206) 6.496 2.482 ( 4.550 0.000 3.847) 5.959 2.483 ( -0.455 -0.000 -0.104) 0.466 2.568 ( -2.317 -0.000 -1.481) 2.750 2.620 ( -9.379 -0.000 2.455) 9.695 2.628 ( 2.633 0.000 6.880) 7.367 2.709 ( 0.514 0.000 -1.309) 1.406 2.799 ( -3.595 -0.000 4.526) 5.780 2.828 ( -5.110 -0.000 -2.966) 5.909 2.871 ( -3.208 -0.000 -4.735) 5.719 2.969 ( -4.188 -0.000 0.756) 4.256 3.039 ( 0.013 0.000 -3.993) 3.993 3.490 ( 2.956 0.000 -5.220) 5.999 3.508 ( -2.599 -0.000 -3.440) 4.312 3.712 ( 0.967 0.000 6.474) 6.546 3.857 ( -1.648 -0.000 1.224) 2.053 3.870 ( -2.148 -0.000 1.737) 2.763 3.909 ( -0.561 -0.000 1.347) 1.459 3.930 ( -2.604 -0.000 -2.113) 3.353 3.973 ( -3.822 -0.000 1.616) 4.150 4.072 ( -2.231 -0.000 0.825) 2.379 4.077 ( -0.372 -0.000 1.238) 1.293 4.106 ( 1.830 0.000 2.748) 3.301 4.148 ( -1.693 -0.000 3.257) 3.671 4.506 ( 0.405 0.000 2.888) 2.916 4.645 ( 1.518 0.000 3.027) 3.386 4.646 ( -1.477 -0.000 -2.555) 2.951 4.657 ( -2.130 -0.000 0.849) 2.293 4.770 ( -1.958 -0.000 0.581) 2.043 4.866 ( -0.346 -0.000 3.542) 3.559 4.887 ( 0.180 0.000 -2.922) 2.928 4.916 ( 0.499 0.000 5.582) 5.604 4.971 ( 2.835 0.000 -1.826) 3.372 5.018 ( 2.827 0.000 0.656) 2.902 5.086 ( 2.674 0.000 0.932) 2.832 5.151 ( -0.333 -0.000 2.557) 2.578 5.273 ( -2.266 -0.000 -6.320) 6.714 5.321 ( -2.381 -0.000 -3.484) 4.220 5.813 ( 9.981 0.000 0.388) 9.989 5.834 ( 1.383 0.000 -1.061) 1.743 6.054 ( 1.716 0.000 1.935) 2.586 6.100 ( -4.639 -0.000 2.816) 5.427 6.210 ( -4.048 -0.000 -1.788) 4.426 6.234 ( 6.021 0.000 -6.567) 8.909 7.393 ( 1.768 0.000 0.854) 1.964 7.445 ( 0.582 0.000 -1.581) 1.685 7.636 ( 4.716 0.000 3.310) 5.762 7.757 ( 2.767 0.000 -1.842) 3.324 7.788 ( -2.220 -0.000 -0.662) 2.316 7.814 ( -2.779 -0.000 -2.191) 3.538 8.099 ( -2.658 -0.000 1.459) 3.032 8.165 ( -3.145 -0.000 -1.222) 3.374 8.408 ( 8.601 0.000 -4.628) 9.767 8.450 ( 7.838 0.000 -3.914) 8.761 8.588 ( 5.842 0.000 2.746) 6.455 8.663 ( 5.817 0.000 -0.770) 5.868 8.945 ( -6.049 -0.000 2.397) 6.507 8.974 ( -5.206 -0.000 0.292) 5.214 9.116 ( 0.673 0.000 -0.211) 0.705 9.134 ( 1.606 0.000 -1.082) 1.936 ======================= Grid point 89 (35/63) ======================= q-point: ( 0.38 0.25 0.25) 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 6.24e-05 6.24e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.806 ( 10.836 -9.624 9.977) 17.595 0.963 ( 13.542 -7.481 13.651) 20.632 1.146 ( 1.066 -6.139 2.665) 6.777 1.202 ( 2.049 -4.105 4.625) 6.514 1.367 ( 9.083 -4.026 -1.292) 10.019 1.432 ( 4.822 -4.251 -1.023) 6.509 1.494 ( 3.230 -8.360 2.224) 9.234 1.599 ( 9.607 -4.724 3.618) 11.301 1.659 ( 8.533 -3.308 5.182) 10.517 1.698 ( 1.025 2.285 -2.224) 3.350 1.781 ( 3.403 -1.949 0.976) 4.041 1.833 ( -1.034 0.153 -0.424) 1.128 1.837 ( -1.965 0.009 1.184) 2.294 1.879 ( -2.901 1.279 0.765) 3.261 1.908 ( 0.599 -0.586 -1.928) 2.102 1.922 ( -3.900 1.638 -1.624) 4.531 1.997 ( -1.102 -2.285 2.234) 3.380 2.033 ( 0.235 4.249 0.045) 4.256 2.097 ( -1.225 0.341 -5.894) 6.030 2.142 ( 1.743 -6.154 -3.306) 7.200 2.159 ( -4.269 1.406 4.147) 6.116 2.195 ( 0.640 0.910 0.514) 1.225 2.311 ( 1.328 -2.167 -2.333) 3.450 2.320 ( -2.359 3.282 -2.946) 5.002 2.373 ( 3.394 -4.834 -10.548) 12.090 2.409 ( 3.288 6.385 0.017) 7.182 2.463 ( -7.139 -0.143 3.310) 7.870 2.569 ( -3.418 -0.481 0.529) 3.492 2.623 ( -3.414 -3.060 -2.366) 5.160 2.664 ( 0.031 -1.302 4.468) 4.654 2.681 ( -3.127 1.640 1.314) 3.768 2.785 ( -4.963 -1.064 0.171) 5.079 2.804 ( 1.244 -0.712 1.713) 2.233 2.861 ( -3.912 -1.737 -2.255) 4.839 2.921 ( -4.660 1.730 0.735) 5.025 3.079 ( 0.622 -3.907 -6.270) 7.414 3.466 ( 1.562 2.506 -2.818) 4.082 3.499 ( -1.902 -0.148 -3.326) 3.834 3.751 ( 1.281 -3.901 2.186) 4.652 3.849 ( -1.050 0.865 0.840) 1.599 3.878 ( -2.005 -2.774 -0.168) 3.427 3.897 ( -2.104 -2.783 0.796) 3.578 3.971 ( 1.910 -4.583 1.017) 5.068 4.000 ( -0.187 -3.652 0.545) 3.698 4.071 ( 0.257 0.234 3.760) 3.776 4.121 ( -0.590 -2.229 3.663) 4.329 4.179 ( -0.430 -4.062 -1.492) 4.349 4.219 ( -7.798 -9.405 -0.508) 12.227 4.501 ( 0.017 0.456 1.793) 1.850 4.583 ( -1.629 2.765 -0.815) 3.311 4.711 ( 0.213 -5.491 1.110) 5.606 4.722 ( 0.910 -5.110 1.392) 5.374 4.825 ( 0.632 -4.471 -0.849) 4.595 4.871 ( -0.111 -2.306 1.426) 2.714 4.905 ( -1.434 -2.068 2.503) 3.550 4.977 ( -1.409 -4.792 2.013) 5.385 5.009 ( 2.423 -2.326 -1.695) 3.762 5.117 ( 1.949 -7.560 0.453) 7.820 5.144 ( 0.196 -0.390 1.293) 1.365 5.168 ( 2.364 -5.960 -0.152) 6.414 5.246 ( -2.480 1.057 -4.692) 5.411 5.282 ( -1.048 2.202 -2.944) 3.823 5.828 ( 5.028 -0.213 1.126) 5.157 5.903 ( 5.206 -1.140 -2.859) 6.047 6.056 ( 0.279 -2.066 4.651) 5.097 6.110 ( -2.198 -1.901 2.619) 3.912 6.178 ( -4.278 0.443 -1.620) 4.596 6.321 ( 2.045 -4.190 -5.972) 7.576 7.412 ( 1.466 -0.876 0.616) 1.816 7.451 ( 0.363 -0.313 -1.127) 1.224 7.655 ( 3.890 1.178 2.934) 5.013 7.777 ( 0.664 -0.234 -1.672) 1.814 7.782 ( -0.347 -1.141 -0.841) 1.459 7.829 ( -2.234 -2.840 -2.299) 4.283 8.059 ( -1.482 2.618 2.335) 3.808 8.152 ( -1.960 -0.474 -1.913) 2.779 8.404 ( 9.377 4.625 -0.254) 10.458 8.476 ( 4.653 1.425 -2.164) 5.326 8.620 ( 3.354 0.377 1.971) 3.908 8.676 ( 4.306 2.234 0.489) 4.875 8.818 ( -2.267 5.662 1.252) 6.227 8.942 ( -2.611 2.214 -3.420) 4.839 9.152 ( -0.330 -2.606 1.059) 2.832 9.173 ( -0.109 -2.559 -0.086) 2.562 ======================= Grid point 90 (36/63) ======================= q-point: ( 0.50 0.25 0.25) 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 6.24e-05 6.24e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.060 ( 7.449 -9.897 5.116) 13.402 1.169 ( 8.518 -6.404 7.675) 13.133 1.272 ( -3.063 -8.914 4.041) 10.256 1.360 ( 8.325 -6.702 -2.408) 10.955 1.493 ( 2.872 -5.694 -0.672) 6.413 1.542 ( -2.300 -6.961 0.464) 7.346 1.587 ( 1.146 -2.753 -6.677) 7.313 1.639 ( 1.591 1.895 0.137) 2.478 1.719 ( 1.578 1.603 -0.039) 2.249 1.750 ( 1.160 0.303 0.725) 1.401 1.765 ( -2.725 -0.359 0.858) 2.879 1.822 ( -5.232 -0.191 -1.533) 5.455 1.860 ( -0.770 -0.118 0.224) 0.811 1.891 ( 1.481 -1.261 -0.179) 1.953 1.901 ( -1.567 0.762 -1.035) 2.027 1.936 ( 0.886 0.416 0.699) 1.202 1.988 ( -1.686 3.281 -1.258) 3.898 2.064 ( 4.138 -6.237 5.621) 9.360 2.106 ( 2.343 0.652 0.136) 2.436 2.119 ( -0.230 -0.713 4.638) 4.698 2.157 ( 3.394 -2.634 1.775) 4.648 2.207 ( 0.327 4.431 0.387) 4.460 2.285 ( 1.423 -4.990 -3.765) 6.411 2.314 ( 3.605 4.366 -2.323) 6.120 2.365 ( 2.286 0.488 2.677) 3.554 2.457 ( -7.157 -3.581 1.348) 8.115 2.482 ( -3.006 -1.533 1.252) 3.599 2.535 ( -1.192 -1.165 -1.846) 2.488 2.603 ( -2.354 -0.968 -0.753) 2.654 2.658 ( -0.986 2.854 4.766) 5.641 2.710 ( 3.380 -2.856 -3.711) 5.775 2.801 ( -0.972 -1.623 -0.694) 2.015 2.828 ( -1.951 -1.173 -0.501) 2.331 2.881 ( -5.517 -4.700 3.524) 8.059 2.893 ( -3.159 -2.512 -1.266) 4.230 3.188 ( 2.640 -6.081 -9.150) 11.300 3.439 ( 1.053 0.983 -0.965) 1.734 3.496 ( -2.867 -1.170 -2.909) 4.248 3.843 ( 1.683 -3.677 1.178) 4.211 3.869 ( 0.875 -1.925 0.621) 2.203 3.921 ( -2.486 -2.722 2.243) 4.315 3.934 ( -3.218 -3.556 0.409) 4.813 4.059 ( 0.739 -1.530 0.578) 1.794 4.074 ( 0.678 -4.455 1.850) 4.872 4.128 ( 3.435 -4.237 -0.391) 5.469 4.149 ( 0.658 -2.049 2.334) 3.174 4.251 ( -1.490 -4.376 -0.993) 4.728 4.315 ( -6.779 -5.560 -1.931) 8.977 4.500 ( -0.410 -0.677 0.409) 0.891 4.539 ( -1.546 0.680 -0.896) 1.912 4.803 ( 2.826 -3.250 2.136) 4.807 4.847 ( -0.035 -6.076 1.083) 6.172 4.882 ( 4.443 -1.456 -0.298) 4.685 4.921 ( -3.018 -3.248 3.067) 5.392 4.965 ( 0.848 -2.409 -2.076) 3.291 5.034 ( -5.156 -3.105 -0.314) 6.027 5.120 ( 0.521 -6.599 -0.420) 6.633 5.162 ( 0.547 -2.438 0.010) 2.498 5.204 ( -0.899 -0.222 -1.292) 1.589 5.245 ( 0.943 -1.386 -2.360) 2.895 5.305 ( -0.335 -8.231 0.734) 8.271 5.325 ( 0.544 -7.717 -0.025) 7.737 5.891 ( 5.555 -2.483 1.232) 6.208 5.955 ( 5.233 -1.009 -1.556) 5.552 6.076 ( -4.561 -1.604 0.623) 4.875 6.125 ( -5.408 0.514 -0.311) 5.441 6.185 ( 1.628 -3.946 3.917) 5.793 6.384 ( 0.679 -1.436 -4.328) 4.610 7.443 ( 0.481 -1.640 0.251) 1.728 7.463 ( 0.213 -0.727 -0.733) 1.054 7.639 ( 1.943 2.476 2.788) 4.205 7.784 ( 1.456 0.540 -2.088) 2.602 7.803 ( -0.186 -0.569 -1.402) 1.525 7.881 ( -2.262 -4.512 -2.411) 5.593 8.004 ( -0.112 1.890 4.554) 4.932 8.158 ( -0.834 -0.969 -3.206) 3.451 8.386 ( 7.954 2.980 2.719) 8.918 8.484 ( 2.303 -0.343 -1.507) 2.773 8.575 ( -3.168 4.024 1.416) 5.313 8.669 ( 3.865 2.314 -0.372) 4.520 8.715 ( -0.705 3.608 1.700) 4.050 8.882 ( 0.166 3.363 -4.067) 5.280 9.191 ( 0.090 -1.743 1.373) 2.220 9.218 ( -0.685 -2.152 -0.073) 2.260 ======================= Grid point 91 (37/63) ======================= q-point: ( 0.62 0.25 0.25) 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 6.24e-05 6.24e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.248 ( 4.078 -6.179 3.169) 8.054 1.295 ( -0.918 -2.534 5.949) 6.532 1.428 ( 2.301 -7.493 0.777) 7.876 1.503 ( 7.509 -2.505 -1.726) 8.102 1.580 ( -2.331 2.698 -1.726) 3.962 1.605 ( -4.342 -0.725 -1.581) 4.677 1.624 ( 1.735 -3.497 -0.933) 4.014 1.664 ( -2.698 -2.467 -0.771) 3.736 1.688 ( 3.667 -3.073 -2.040) 5.201 1.715 ( 0.474 0.458 2.160) 2.258 1.794 ( -2.597 0.870 -4.348) 5.139 1.833 ( -0.164 -0.715 -1.277) 1.473 1.845 ( -1.043 0.708 0.487) 1.351 1.856 ( -1.674 1.609 0.713) 2.429 1.879 ( 0.921 0.441 -1.044) 1.460 1.921 ( 0.117 -0.194 -0.500) 0.549 1.940 ( -1.902 0.212 -2.023) 2.785 1.992 ( -1.959 3.443 0.143) 3.964 2.114 ( 1.552 0.751 1.820) 2.507 2.146 ( 0.145 -1.211 3.690) 3.886 2.211 ( 1.358 0.295 -2.872) 3.190 2.239 ( 0.554 5.488 4.139) 6.896 2.306 ( 0.248 -4.059 0.672) 4.121 2.313 ( -0.985 -1.775 1.983) 2.838 2.423 ( 3.920 -2.244 -2.283) 5.061 2.469 ( 1.381 -1.582 -1.037) 2.342 2.513 ( -2.915 -3.006 0.034) 4.187 2.556 ( -0.692 3.670 6.148) 7.193 2.593 ( 0.738 0.261 1.586) 1.769 2.631 ( -0.308 -4.633 4.143) 6.223 2.760 ( 0.834 3.340 -1.461) 3.740 2.784 ( 2.049 1.531 -2.370) 3.487 2.866 ( -3.117 -5.325 -0.339) 6.180 2.944 ( -1.030 -3.914 -1.400) 4.282 2.989 ( -2.694 -8.330 3.968) 9.612 3.291 ( 2.849 -1.021 -7.106) 7.724 3.451 ( -0.067 -1.951 0.033) 1.953 3.497 ( -2.222 -0.528 -1.422) 2.690 3.865 ( -0.420 -0.332 2.215) 2.279 3.919 ( 1.380 -1.373 1.403) 2.400 3.970 ( -2.124 -3.034 0.570) 3.748 3.991 ( -0.171 -4.022 0.211) 4.031 4.093 ( -0.406 -1.388 -1.242) 1.907 4.140 ( -0.059 -1.962 2.863) 3.471 4.147 ( 0.622 -0.205 -1.799) 1.915 4.247 ( 4.546 -2.299 -1.077) 5.207 4.323 ( -2.790 -3.460 -1.211) 4.606 4.355 ( -1.584 -3.503 -0.930) 3.956 4.521 ( -0.342 -1.641 -0.316) 1.706 4.534 ( -0.684 -0.723 -0.785) 1.268 4.858 ( -0.020 -1.348 2.323) 2.686 4.918 ( -0.120 -2.453 0.918) 2.622 4.951 ( 4.611 -1.444 -1.267) 4.995 4.981 ( 1.092 -1.605 -0.628) 2.040 4.987 ( -0.598 -2.644 -0.047) 2.712 5.026 ( -5.159 0.052 -1.459) 5.362 5.135 ( 0.097 1.192 0.462) 1.282 5.157 ( 0.032 1.678 -0.184) 1.688 5.337 ( 0.522 -7.568 -0.007) 7.586 5.351 ( 0.854 -7.933 -0.006) 7.978 5.424 ( -0.820 -4.112 0.596) 4.235 5.442 ( -0.447 -4.035 -0.154) 4.063 5.972 ( 4.826 -0.103 0.620) 4.867 5.979 ( 3.918 0.759 0.649) 4.044 6.066 ( -6.943 0.175 0.022) 6.945 6.102 ( -2.091 -3.495 -1.324) 4.283 6.269 ( 0.814 -3.697 2.580) 4.582 6.388 ( 0.549 1.211 -2.332) 2.684 7.479 ( -0.086 -0.902 -0.219) 0.932 7.481 ( -0.275 -2.378 -0.158) 2.399 7.593 ( 0.482 3.080 2.378) 3.921 7.732 ( 1.291 5.366 -4.237) 6.958 7.826 ( -0.977 -2.178 2.693) 3.598 7.964 ( 2.726 -2.085 1.382) 3.700 8.001 ( -2.857 -3.792 -0.220) 4.753 8.170 ( -0.300 -0.426 -4.280) 4.312 8.391 ( 6.340 1.991 3.643) 7.578 8.473 ( -5.353 3.000 2.136) 6.498 8.523 ( 1.792 -1.793 -2.373) 3.473 8.576 ( -0.986 5.923 -1.793) 6.267 8.711 ( 0.898 -0.805 2.099) 2.420 8.814 ( 0.496 4.087 -2.073) 4.610 9.222 ( 0.109 -1.492 0.687) 1.646 9.240 ( -0.205 -0.483 -0.048) 0.527 ======================= Grid point 92 (38/63) ======================= q-point: (-0.25 0.25 0.25) 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 6.24e-05 6.24e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.206 ( 0.000 9.639 4.943) 10.833 1.345 ( 0.000 0.695 5.411) 5.455 1.465 ( 0.000 6.556 -5.297) 8.429 1.506 ( 0.000 1.410 -0.682) 1.567 1.564 ( 0.000 1.198 0.591) 1.336 1.587 ( -0.000 -0.423 1.533) 1.590 1.624 ( -0.000 -0.423 -0.773) 0.881 1.684 ( 0.000 3.656 -6.065) 7.082 1.687 ( 0.000 2.672 0.019) 2.672 1.742 ( -0.000 -3.386 1.542) 3.721 1.780 ( -0.000 -0.424 -1.770) 1.820 1.833 ( -0.000 -4.539 -2.704) 5.284 1.857 ( -0.000 -1.297 -0.405) 1.358 1.908 ( -0.000 -0.353 -0.802) 0.876 1.936 ( -0.000 -2.052 -0.701) 2.169 1.941 ( -0.000 -6.979 0.028) 6.979 1.951 ( -0.000 -2.950 0.297) 2.965 1.962 ( -0.000 -1.129 0.087) 1.132 2.092 ( 0.000 7.165 5.513) 9.041 2.137 ( -0.000 -2.836 1.201) 3.080 2.181 ( -0.000 -0.915 0.359) 0.983 2.206 ( 0.000 0.999 -0.578) 1.155 2.308 ( 0.000 3.115 0.300) 3.130 2.362 ( 0.000 5.458 -1.225) 5.594 2.414 ( -0.000 -5.558 1.586) 5.780 2.496 ( 0.000 0.402 3.222) 3.247 2.547 ( 0.000 4.351 -0.209) 4.356 2.553 ( -0.000 -2.938 1.384) 3.248 2.610 ( 0.000 4.349 -0.347) 4.363 2.619 ( -0.000 -2.376 1.157) 2.643 2.689 ( -0.000 -0.149 1.014) 1.025 2.771 ( 0.000 1.487 -2.490) 2.900 2.953 ( -0.000 -4.025 0.027) 4.025 3.005 ( -0.000 -2.625 -1.257) 2.910 3.112 ( -0.000 -4.253 2.333) 4.851 3.240 ( 0.000 6.236 -1.757) 6.479 3.483 ( 0.000 1.137 0.750) 1.362 3.508 ( -0.000 -3.246 -0.225) 3.254 3.879 ( -0.000 -0.363 0.819) 0.896 3.922 ( 0.000 0.624 1.157) 1.314 4.009 ( -0.000 -1.125 0.477) 1.221 4.046 ( -0.000 -1.438 -0.475) 1.514 4.093 ( 0.000 1.094 -1.188) 1.615 4.148 ( 0.000 0.728 2.489) 2.593 4.163 ( -0.000 -0.868 -2.356) 2.511 4.255 ( 0.000 2.792 -1.802) 3.323 4.347 ( -0.000 -1.220 1.073) 1.624 4.448 ( -0.000 -5.438 -2.801) 6.117 4.545 ( -0.000 -0.324 -0.378) 0.497 4.550 ( -0.000 -1.458 -0.587) 1.572 4.851 ( 0.000 1.893 1.339) 2.319 4.917 ( 0.000 3.627 -1.322) 3.861 4.977 ( 0.000 0.742 -0.517) 0.904 4.982 ( -0.000 -0.341 -0.569) 0.663 5.000 ( 0.000 0.174 1.315) 1.327 5.069 ( -0.000 -4.419 -1.532) 4.677 5.130 ( -0.000 -0.800 0.206) 0.826 5.132 ( 0.000 0.737 0.246) 0.777 5.426 ( -0.000 -1.365 1.216) 1.829 5.443 ( 0.000 1.676 0.457) 1.737 5.458 ( 0.000 2.163 -0.181) 2.171 5.470 ( -0.000 -3.218 -0.456) 3.251 5.917 ( 0.000 4.577 0.659) 4.624 5.956 ( 0.000 4.453 -0.896) 4.542 6.085 ( -0.000 -3.410 1.831) 3.870 6.163 ( -0.000 -2.750 -1.238) 3.016 6.330 ( -0.000 -1.522 -0.152) 1.530 6.358 ( 0.000 0.771 -0.275) 0.819 7.491 ( -0.000 -0.201 0.641) 0.672 7.519 ( 0.000 0.153 -0.060) 0.164 7.548 ( -0.000 -0.403 0.810) 0.905 7.632 ( 0.000 5.029 -2.510) 5.621 7.862 ( -0.000 -1.746 4.641) 4.958 7.960 ( 0.000 1.754 4.092) 4.452 8.111 ( -0.000 -6.586 -6.061) 8.950 8.157 ( 0.000 2.004 -5.238) 5.608 8.348 ( 0.000 4.139 3.714) 5.561 8.439 ( -0.000 -0.593 3.121) 3.177 8.447 ( 0.000 5.767 -1.304) 5.912 8.580 ( -0.000 -1.828 -3.635) 4.068 8.739 ( -0.000 -1.672 0.765) 1.839 8.746 ( 0.000 2.374 1.064) 2.602 9.233 ( 0.000 0.731 0.415) 0.840 9.249 ( -0.000 -1.058 -0.124) 1.065 ======================= Grid point 97 (39/63) ======================= q-point: ( 0.38 0.38 0.25) 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 6.24e-05 6.24e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.796 ( 14.132 0.000 10.573) 17.649 0.933 ( 9.601 0.000 21.458) 23.508 1.088 ( -0.279 -0.000 8.418) 8.422 1.146 ( -8.506 -0.000 8.590) 12.089 1.388 ( -1.651 -0.000 -2.213) 2.761 1.424 ( 11.282 0.000 -6.269) 12.907 1.482 ( 14.989 0.000 -1.757) 15.092 1.619 ( 9.062 0.000 3.576) 9.742 1.670 ( 8.760 0.000 7.244) 11.368 1.743 ( 4.936 0.000 -4.742) 6.845 1.794 ( 3.369 0.000 4.912) 5.956 1.811 ( -4.209 -0.000 -5.874) 7.226 1.835 ( 3.901 0.000 3.212) 5.053 1.880 ( -2.367 -0.000 1.544) 2.826 1.923 ( -2.363 -0.000 1.845) 2.998 1.924 ( -4.949 -0.000 0.974) 5.044 1.979 ( 1.145 0.000 -1.690) 2.041 2.034 ( 0.352 0.000 -2.862) 2.884 2.079 ( -0.676 -0.000 -10.206) 10.229 2.085 ( -2.991 -0.000 5.905) 6.620 2.175 ( 1.811 0.000 -5.301) 5.602 2.201 ( -0.841 -0.000 1.668) 1.868 2.287 ( -5.443 -0.000 1.445) 5.632 2.303 ( 1.014 0.000 -10.907) 10.954 2.330 ( -4.143 -0.000 -2.466) 4.821 2.446 ( -11.846 -0.000 2.152) 12.040 2.500 ( 3.250 0.000 0.360) 3.270 2.541 ( -1.482 -0.000 -7.866) 8.004 2.559 ( 4.055 0.000 1.469) 4.313 2.651 ( 0.766 0.000 6.382) 6.428 2.676 ( -4.825 -0.000 -0.610) 4.863 2.771 ( -1.804 -0.000 2.595) 3.161 2.774 ( -2.985 -0.000 2.159) 3.684 2.839 ( -1.162 -0.000 -1.581) 1.962 2.917 ( -3.431 -0.000 -1.064) 3.592 3.038 ( -0.005 -0.000 -6.023) 6.023 3.475 ( -2.067 -0.000 -2.974) 3.622 3.515 ( 1.129 0.000 -6.295) 6.395 3.726 ( 0.996 0.000 5.271) 5.364 3.833 ( -1.912 -0.000 3.508) 3.996 3.842 ( -1.917 -0.000 2.648) 3.269 3.889 ( -2.337 -0.000 -0.797) 2.469 3.897 ( -1.029 -0.000 1.208) 1.587 3.948 ( -0.755 -0.000 -0.019) 0.755 4.055 ( -0.567 -0.000 0.048) 0.569 4.085 ( 0.737 0.000 0.480) 0.880 4.124 ( 0.890 0.000 2.795) 2.933 4.134 ( -0.589 -0.000 1.808) 1.901 4.513 ( 0.588 0.000 2.091) 2.172 4.627 ( -1.071 -0.000 -0.800) 1.337 4.634 ( -1.427 -0.000 -0.526) 1.521 4.671 ( 2.455 0.000 2.082) 3.218 4.745 ( -1.893 -0.000 1.936) 2.707 4.855 ( -1.423 -0.000 3.615) 3.885 4.887 ( 0.054 0.000 -1.755) 1.755 4.936 ( 1.895 0.000 4.022) 4.446 5.009 ( 2.543 0.000 -3.011) 3.941 5.055 ( 2.673 0.000 0.720) 2.769 5.117 ( 1.918 0.000 -0.386) 1.956 5.151 ( 0.149 0.000 2.176) 2.181 5.239 ( -2.624 -0.000 -6.720) 7.214 5.301 ( -1.044 -0.000 -3.306) 3.466 5.840 ( 0.045 0.000 1.767) 1.768 5.923 ( 6.570 0.000 -1.747) 6.798 6.049 ( -3.056 -0.000 2.202) 3.767 6.079 ( 2.049 0.000 3.389) 3.960 6.155 ( -4.166 -0.000 -1.584) 4.457 6.291 ( 2.914 0.000 -5.361) 6.102 7.415 ( 1.411 0.000 0.579) 1.525 7.449 ( 0.126 0.000 -0.903) 0.912 7.694 ( 3.675 0.000 2.570) 4.484 7.763 ( -1.476 -0.000 -0.763) 1.662 7.764 ( -1.786 -0.000 -1.028) 2.061 7.805 ( 1.562 0.000 -2.068) 2.591 8.071 ( -1.588 -0.000 1.615) 2.265 8.136 ( -1.412 -0.000 -1.174) 1.837 8.484 ( 3.547 0.000 -1.394) 3.811 8.545 ( 6.257 0.000 -3.297) 7.073 8.654 ( 4.253 0.000 2.385) 4.876 8.735 ( 5.058 0.000 0.407) 5.075 8.877 ( -4.526 -0.000 -0.408) 4.544 8.901 ( -5.593 -0.000 0.037) 5.593 9.125 ( 0.574 0.000 -0.040) 0.575 9.153 ( 1.128 0.000 -1.216) 1.658 ======================= Grid point 98 (40/63) ======================= q-point: ( 0.50 0.38 0.25) 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 6.24e-05 6.24e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.949 ( 10.796 -6.912 9.014) 15.671 1.082 ( -8.414 -4.621 8.874) 13.072 1.111 ( 9.065 -8.312 12.988) 17.887 1.205 ( -2.816 -9.776 8.876) 13.502 1.418 ( -1.417 -3.792 -4.245) 5.865 1.475 ( 5.287 0.219 -4.382) 6.871 1.564 ( 3.587 -2.249 -8.570) 9.559 1.689 ( 5.637 -0.310 2.392) 6.131 1.733 ( 3.261 -0.949 2.379) 4.146 1.754 ( -0.061 1.097 0.418) 1.176 1.769 ( -3.150 2.103 -3.324) 5.040 1.813 ( -5.414 3.164 0.186) 6.273 1.851 ( 1.107 -1.065 -0.550) 1.632 1.877 ( 2.076 -1.784 1.402) 3.075 1.886 ( 1.632 -0.004 -0.206) 1.645 1.954 ( 9.937 -3.545 3.313) 11.059 1.999 ( 1.153 -1.904 1.006) 2.443 2.036 ( -0.331 0.871 3.463) 3.586 2.085 ( -0.717 -0.319 -3.927) 4.004 2.121 ( -0.886 2.040 4.867) 5.351 2.156 ( 0.470 -6.441 -3.277) 7.242 2.198 ( 0.223 1.509 0.290) 1.553 2.279 ( -8.232 -1.152 1.672) 8.479 2.292 ( -6.730 -1.458 -0.853) 6.938 2.351 ( 2.840 -2.800 -1.182) 4.160 2.395 ( -2.342 -2.127 -4.718) 5.681 2.482 ( 5.497 4.999 1.080) 7.508 2.554 ( -3.677 3.871 -1.847) 5.650 2.571 ( 0.999 -2.002 -3.737) 4.355 2.633 ( -3.470 -3.714 -6.003) 7.866 2.675 ( 0.029 -1.354 5.268) 5.439 2.753 ( 0.245 -0.161 4.622) 4.631 2.787 ( -3.132 -1.876 1.922) 4.126 2.844 ( 0.596 -0.499 -0.702) 1.047 2.872 ( -2.441 2.012 -0.986) 3.313 3.085 ( 0.278 -4.716 -8.061) 9.343 3.462 ( -0.954 0.312 -2.810) 2.984 3.495 ( 0.489 2.104 -4.148) 4.677 3.773 ( 1.967 -3.941 3.030) 5.345 3.817 ( -2.964 -2.509 3.168) 5.012 3.865 ( -0.372 -1.296 0.466) 1.426 3.881 ( -0.387 -1.047 -1.296) 1.710 3.987 ( 0.402 -5.136 1.112) 5.271 4.005 ( 0.747 -7.603 0.723) 7.674 4.065 ( -0.841 -0.121 2.099) 2.264 4.115 ( -0.248 -2.013 3.726) 4.242 4.153 ( -2.199 -4.852 0.279) 5.335 4.178 ( -0.061 -3.603 -1.115) 3.772 4.503 ( 0.133 0.898 1.107) 1.432 4.568 ( -0.629 3.220 -1.025) 3.437 4.700 ( -0.569 -7.394 1.473) 7.560 4.755 ( 2.641 -4.926 0.935) 5.667 4.812 ( -2.084 -5.970 2.171) 6.686 4.864 ( -0.515 -2.128 1.909) 2.905 4.915 ( 1.761 -2.105 -0.756) 2.847 4.959 ( -1.313 -1.857 2.471) 3.358 5.035 ( 1.192 -1.651 -2.402) 3.149 5.141 ( 1.410 -6.859 1.052) 7.081 5.148 ( 0.216 -0.206 0.705) 0.765 5.189 ( 0.847 -6.049 -0.647) 6.142 5.217 ( -1.614 0.669 -5.062) 5.355 5.272 ( -0.444 1.946 -2.544) 3.234 5.866 ( 1.311 -2.441 1.976) 3.403 5.967 ( 3.889 -0.973 -2.723) 4.846 6.035 ( -2.179 -0.249 1.633) 2.735 6.106 ( -0.034 -0.584 1.412) 1.528 6.132 ( -1.912 -1.288 2.005) 3.055 6.342 ( 0.925 -3.024 -4.879) 5.814 7.427 ( 0.645 -0.558 0.407) 0.945 7.453 ( 0.089 -0.379 -0.754) 0.848 7.693 ( 1.709 1.857 2.646) 3.656 7.762 ( -0.796 -0.889 -0.372) 1.250 7.784 ( -0.731 -2.849 -1.194) 3.175 7.823 ( 0.637 -0.640 -2.807) 2.948 8.044 ( -0.611 1.941 2.362) 3.118 8.136 ( -0.595 -0.704 -1.810) 2.031 8.483 ( 2.405 1.641 -0.419) 2.942 8.539 ( 4.700 3.932 -1.681) 6.354 8.637 ( -0.642 3.818 2.264) 4.484 8.712 ( 1.130 2.390 4.551) 5.263 8.802 ( -0.153 3.963 -3.152) 5.066 8.911 ( -1.656 -0.635 -3.490) 3.915 9.151 ( 0.004 -2.297 0.754) 2.418 9.174 ( 0.127 -1.607 -0.209) 1.626 ======================= Grid point 99 (41/63) ======================= q-point: ( 0.62 0.38 0.25) 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 6.24e-05 6.24e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.138 ( -0.000 -6.737 3.855) 7.762 1.169 ( -0.000 -8.929 7.080) 11.395 1.288 ( -0.000 -7.903 6.507) 10.237 1.436 ( -0.000 -12.615 4.377) 13.353 1.498 ( -0.000 -1.430 -4.927) 5.131 1.505 ( -0.000 -5.880 -3.612) 6.900 1.609 ( -0.000 -1.182 -6.806) 6.908 1.679 ( 0.000 3.970 1.200) 4.147 1.691 ( 0.000 2.979 1.359) 3.275 1.734 ( -0.000 -1.299 2.837) 3.121 1.764 ( -0.000 -0.247 -3.242) 3.252 1.792 ( -0.000 -2.518 0.159) 2.523 1.859 ( 0.000 0.710 -2.680) 2.773 1.879 ( 0.000 1.407 1.045) 1.753 1.908 ( -0.000 -2.490 -1.303) 2.810 1.958 ( 0.000 3.066 -9.161) 9.660 1.959 ( 0.000 5.634 5.668) 7.991 2.092 ( -0.000 -4.491 3.968) 5.993 2.096 ( 0.000 5.098 2.550) 5.701 2.132 ( -0.000 -1.070 1.358) 1.729 2.210 ( 0.000 3.528 0.249) 3.537 2.237 ( -0.000 -3.345 0.077) 3.346 2.283 ( -0.000 -7.729 4.514) 8.951 2.350 ( -0.000 -6.090 -0.013) 6.090 2.367 ( -0.000 -0.257 -4.524) 4.531 2.389 ( 0.000 6.614 5.138) 8.375 2.475 ( -0.000 -3.628 2.258) 4.274 2.504 ( -0.000 -3.862 -0.064) 3.862 2.600 ( -0.000 -1.287 -3.645) 3.866 2.648 ( 0.000 4.059 7.014) 8.104 2.740 ( -0.000 -4.969 -5.456) 7.380 2.783 ( -0.000 -0.693 -0.255) 0.738 2.812 ( -0.000 -3.695 3.151) 4.856 2.853 ( -0.000 -1.290 0.039) 1.291 2.866 ( -0.000 -3.003 -0.694) 3.082 3.208 ( -0.000 -7.306 -10.676) 12.936 3.445 ( 0.000 1.025 -1.617) 1.915 3.476 ( -0.000 -0.314 -2.221) 2.243 3.862 ( -0.000 -2.329 1.535) 2.789 3.879 ( -0.000 -4.972 1.098) 5.092 3.890 ( -0.000 -1.077 1.739) 2.045 3.912 ( -0.000 -3.552 0.735) 3.627 4.062 ( -0.000 -1.009 0.541) 1.145 4.079 ( -0.000 -4.457 2.606) 5.163 4.143 ( -0.000 -0.796 1.579) 1.768 4.177 ( -0.000 -7.505 -1.450) 7.643 4.231 ( -0.000 -4.436 -1.217) 4.600 4.266 ( -0.000 -5.106 -0.352) 5.118 4.498 ( -0.000 -0.516 0.072) 0.521 4.529 ( 0.000 0.695 -0.944) 1.172 4.827 ( -0.000 -2.044 2.886) 3.536 4.846 ( -0.000 -6.042 1.784) 6.300 4.895 ( -0.000 -4.691 2.135) 5.154 4.928 ( -0.000 -3.239 -1.241) 3.469 4.968 ( -0.000 -1.997 -0.935) 2.205 4.989 ( -0.000 -1.430 -1.097) 1.802 5.124 ( -0.000 -6.316 -0.700) 6.355 5.166 ( -0.000 -2.057 -0.092) 2.059 5.199 ( -0.000 -0.640 -0.945) 1.141 5.252 ( -0.000 -1.427 -2.139) 2.571 5.302 ( -0.000 -8.280 0.870) 8.326 5.328 ( -0.000 -7.484 -0.259) 7.489 5.936 ( -0.000 -3.967 1.680) 4.308 6.015 ( 0.000 1.019 1.259) 1.620 6.023 ( -0.000 -3.224 -2.441) 4.044 6.076 ( 0.000 2.047 -1.149) 2.347 6.197 ( -0.000 -4.177 4.541) 6.170 6.389 ( -0.000 -1.326 -3.866) 4.087 7.446 ( -0.000 -1.321 0.222) 1.339 7.464 ( -0.000 -0.683 -0.656) 0.947 7.652 ( 0.000 2.895 2.844) 4.058 7.784 ( -0.000 -1.788 0.966) 2.032 7.813 ( 0.000 2.285 -4.836) 5.349 7.864 ( -0.000 -5.561 -2.197) 5.979 8.003 ( 0.000 1.792 4.462) 4.808 8.152 ( -0.000 -1.092 -2.981) 3.174 8.461 ( 0.000 2.108 0.156) 2.114 8.502 ( 0.000 0.405 -0.618) 0.739 8.527 ( 0.000 5.626 4.126) 6.977 8.704 ( 0.000 6.440 -3.437) 7.300 8.704 ( -0.000 -0.277 3.491) 3.502 8.884 ( 0.000 2.854 -4.129) 5.019 9.191 ( -0.000 -1.815 1.214) 2.183 9.213 ( -0.000 -2.145 0.011) 2.146 ======================= Grid point 108 (42/63) ======================= q-point: (-0.50 -0.50 0.25) 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 6.24e-05 6.24e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.935 ( 0.000 0.000 8.987) 8.987 1.032 ( 0.000 0.000 16.011) 16.011 1.039 ( 0.000 0.000 9.204) 9.204 1.051 ( -0.000 -0.000 18.801) 18.801 1.380 ( -0.000 -0.000 -7.079) 7.079 1.509 ( 0.000 0.000 -5.265) 5.265 1.547 ( 0.000 0.000 -7.231) 7.231 1.693 ( 0.000 0.000 3.141) 3.141 1.762 ( -0.000 -0.000 4.999) 4.999 1.767 ( 0.000 0.000 -0.946) 0.946 1.772 ( 0.000 0.000 -7.012) 7.012 1.848 ( 0.000 0.000 1.602) 1.602 1.849 ( 0.000 0.000 1.154) 1.154 1.870 ( -0.000 -0.000 1.285) 1.285 1.878 ( 0.000 0.000 3.891) 3.891 1.956 ( -0.000 -0.000 6.461) 6.461 1.985 ( 0.000 0.000 -2.338) 2.338 2.041 ( 0.000 0.000 -2.472) 2.472 2.074 ( 0.000 0.000 -10.998) 10.998 2.105 ( 0.000 0.000 5.940) 5.940 2.132 ( -0.000 -0.000 4.958) 4.958 2.186 ( 0.000 0.000 -5.939) 5.939 2.197 ( 0.000 0.000 1.833) 1.833 2.303 ( 0.000 0.000 -2.172) 2.172 2.306 ( -0.000 -0.000 -2.396) 2.396 2.379 ( 0.000 0.000 0.777) 0.777 2.517 ( 0.000 0.000 -14.450) 14.450 2.564 ( -0.000 -0.000 2.569) 2.569 2.595 ( 0.000 0.000 -1.998) 1.998 2.616 ( 0.000 0.000 -4.386) 4.386 2.652 ( 0.000 0.000 6.882) 6.882 2.754 ( 0.000 0.000 6.276) 6.276 2.756 ( 0.000 0.000 2.714) 2.714 2.834 ( 0.000 0.000 0.350) 0.350 2.893 ( 0.000 0.000 -2.446) 2.446 3.039 ( -0.000 -0.000 -6.774) 6.774 3.461 ( 0.000 0.000 -2.763) 2.763 3.522 ( 0.000 0.000 -6.497) 6.497 3.733 ( 0.000 0.000 4.512) 4.512 3.819 ( 0.000 0.000 4.705) 4.705 3.828 ( 0.000 0.000 3.352) 3.352 3.875 ( 0.000 0.000 -2.075) 2.075 3.889 ( 0.000 0.000 0.981) 0.981 3.943 ( 0.000 0.000 -0.182) 0.182 4.052 ( 0.000 0.000 -0.047) 0.047 4.090 ( 0.000 0.000 1.256) 1.256 4.129 ( 0.000 0.000 2.753) 2.753 4.131 ( 0.000 0.000 0.797) 0.797 4.517 ( 0.000 0.000 1.708) 1.708 4.622 ( -0.000 -0.000 1.446) 1.446 4.623 ( 0.000 0.000 -2.618) 2.618 4.696 ( 0.000 0.000 -1.308) 1.308 4.726 ( -0.000 -0.000 5.926) 5.926 4.843 ( 0.000 0.000 3.243) 3.243 4.888 ( 0.000 0.000 -1.304) 1.304 4.950 ( 0.000 0.000 3.726) 3.726 5.027 ( 0.000 0.000 -3.502) 3.502 5.076 ( 0.000 0.000 1.325) 1.325 5.131 ( 0.000 0.000 -1.041) 1.041 5.151 ( 0.000 0.000 2.114) 2.114 5.218 ( 0.000 0.000 -7.405) 7.405 5.294 ( 0.000 0.000 -3.137) 3.137 5.840 ( 0.000 0.000 2.912) 2.912 5.969 ( 0.000 0.000 -2.888) 2.888 6.028 ( 0.000 0.000 1.723) 1.723 6.103 ( -0.000 -0.000 4.358) 4.358 6.114 ( 0.000 0.000 -1.727) 1.727 6.310 ( 0.000 0.000 -4.865) 4.865 7.425 ( 0.000 0.000 0.401) 0.401 7.450 ( 0.000 0.000 -0.672) 0.672 7.719 ( 0.000 0.000 2.323) 2.323 7.749 ( 0.000 0.000 -0.857) 0.857 7.753 ( 0.000 0.000 -0.815) 0.815 7.818 ( 0.000 0.000 -1.804) 1.804 8.061 ( 0.000 0.000 1.682) 1.682 8.127 ( 0.000 0.000 -1.232) 1.232 8.506 ( 0.000 0.000 0.045) 0.045 8.590 ( 0.000 0.000 -2.939) 2.939 8.687 ( -0.000 -0.000 2.067) 2.067 8.778 ( 0.000 0.000 3.581) 3.581 8.838 ( -0.000 -0.000 -4.402) 4.402 8.855 ( 0.000 0.000 0.019) 0.019 9.129 ( 0.000 0.000 0.047) 0.047 9.160 ( 0.000 0.000 -1.235) 1.235 ======================= Grid point 138 (43/63) ======================= q-point: ( 0.00 0.00 -0.50) 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 6.24e-05 6.24e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.605 ( 0.000 0.000 -13.780) 13.780 0.605 ( 0.000 0.000 13.780) 13.780 0.760 ( 0.000 0.000 -16.320) 16.320 0.760 ( 0.000 0.000 16.320) 16.320 1.397 ( 0.000 0.000 -8.466) 8.466 1.397 ( 0.000 0.000 8.466) 8.466 1.560 ( 0.000 0.000 -26.231) 26.231 1.560 ( 0.000 0.000 26.231) 26.231 1.629 ( 0.000 0.000 -6.398) 6.398 1.629 ( 0.000 0.000 6.398) 6.398 1.804 ( 0.000 0.000 -4.686) 4.686 1.804 ( 0.000 0.000 4.686) 4.686 1.860 ( 0.000 0.000 -4.275) 4.275 1.860 ( 0.000 0.000 4.275) 4.275 1.873 ( 0.000 0.000 -7.750) 7.750 1.873 ( 0.000 0.000 7.750) 7.750 1.913 ( 0.000 0.000 -8.205) 8.205 1.913 ( 0.000 0.000 8.205) 8.205 2.076 ( 0.000 0.000 -3.089) 3.089 2.076 ( 0.000 0.000 3.089) 3.089 2.077 ( 0.000 0.000 -0.935) 0.935 2.077 ( 0.000 0.000 0.935) 0.935 2.373 ( 0.000 0.000 -6.887) 6.887 2.373 ( 0.000 0.000 6.887) 6.887 2.463 ( 0.000 0.000 -5.964) 5.964 2.463 ( 0.000 0.000 5.964) 5.964 2.549 ( 0.000 0.000 -3.308) 3.308 2.549 ( 0.000 0.000 3.308) 3.308 2.630 ( 0.000 0.000 -3.956) 3.956 2.630 ( 0.000 0.000 3.956) 3.956 2.802 ( 0.000 0.000 -5.364) 5.364 2.802 ( 0.000 0.000 5.364) 5.364 2.888 ( 0.000 0.000 -0.042) 0.042 2.888 ( 0.000 0.000 0.042) 0.042 3.051 ( 0.000 0.000 -0.502) 0.502 3.051 ( 0.000 0.000 0.502) 0.502 3.463 ( 0.000 0.000 -3.993) 3.993 3.463 ( 0.000 0.000 3.993) 3.993 3.837 ( 0.000 0.000 -6.440) 6.440 3.837 ( 0.000 0.000 6.440) 6.440 3.909 ( 0.000 0.000 -0.673) 0.673 3.909 ( 0.000 0.000 0.673) 0.673 3.952 ( 0.000 0.000 -2.386) 2.386 3.952 ( 0.000 0.000 2.386) 2.386 4.107 ( 0.000 0.000 -1.751) 1.751 4.107 ( 0.000 0.000 1.751) 1.751 4.210 ( 0.000 0.000 -5.413) 5.413 4.210 ( 0.000 0.000 5.413) 5.413 4.575 ( 0.000 0.000 -4.923) 4.923 4.575 ( 0.000 0.000 4.923) 4.923 4.692 ( 0.000 0.000 -2.636) 2.636 4.692 ( 0.000 0.000 2.636) 2.636 4.804 ( 0.000 0.000 -1.776) 1.776 4.804 ( 0.000 0.000 1.776) 1.776 4.951 ( 0.000 0.000 -0.462) 0.462 4.951 ( 0.000 0.000 0.462) 0.462 4.998 ( 0.000 0.000 -1.763) 1.763 4.998 ( 0.000 0.000 1.763) 1.763 5.140 ( 0.000 0.000 -8.341) 8.341 5.140 ( 0.000 0.000 8.341) 8.341 5.347 ( 0.000 0.000 -4.524) 4.524 5.347 ( 0.000 0.000 4.524) 4.524 5.605 ( 0.000 0.000 -0.487) 0.487 5.605 ( 0.000 0.000 0.487) 0.487 6.049 ( 0.000 0.000 -1.361) 1.361 6.049 ( 0.000 0.000 1.361) 1.361 6.234 ( 0.000 0.000 -2.174) 2.174 6.234 ( 0.000 0.000 2.174) 2.174 7.383 ( 0.000 0.000 -1.576) 1.576 7.383 ( 0.000 0.000 1.576) 1.576 7.655 ( 0.000 0.000 -3.762) 3.762 7.655 ( 0.000 0.000 3.762) 3.762 7.826 ( 0.000 0.000 -0.773) 0.773 7.826 ( 0.000 0.000 0.773) 0.773 8.174 ( 0.000 0.000 -4.919) 4.919 8.174 ( 0.000 0.000 4.919) 4.919 8.245 ( 0.000 0.000 -2.621) 2.621 8.245 ( 0.000 0.000 2.621) 2.621 8.531 ( 0.000 0.000 -2.341) 2.341 8.531 ( 0.000 0.000 2.341) 2.341 9.060 ( 0.000 0.000 -0.922) 0.922 9.060 ( 0.000 0.000 0.922) 0.922 9.109 ( 0.000 0.000 -0.078) 0.078 9.109 ( 0.000 0.000 0.078) 0.078 ======================= Grid point 140 (44/63) ======================= q-point: ( 0.12 0.00 -0.50) 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 6.24e-05 6.24e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.717 ( 8.498 -7.493 -11.904) 16.434 0.717 ( 8.498 -7.493 11.904) 16.434 0.915 ( 3.087 -12.163 -13.596) 18.502 0.915 ( 3.087 -12.163 13.596) 18.502 1.449 ( 1.977 -4.068 -6.411) 7.846 1.449 ( 1.977 -4.068 6.411) 7.846 1.556 ( -0.661 -0.538 -2.792) 2.919 1.556 ( -0.661 -0.538 2.792) 2.919 1.709 ( 0.337 -6.126 -18.117) 19.128 1.709 ( 0.337 -6.126 18.117) 19.128 1.797 ( -2.685 0.354 -3.835) 4.695 1.797 ( -2.685 0.354 3.835) 4.695 1.853 ( 2.838 -1.132 -3.655) 4.764 1.853 ( 2.838 -1.132 3.655) 4.764 1.882 ( -2.285 -2.212 -2.533) 4.065 1.882 ( -2.285 -2.212 2.533) 4.065 1.950 ( 4.743 -2.885 -1.726) 5.813 1.950 ( 4.743 -2.885 1.726) 5.813 2.061 ( -3.251 -0.191 -1.138) 3.450 2.061 ( -3.251 -0.191 1.138) 3.450 2.140 ( 1.668 -4.489 -4.669) 6.688 2.140 ( 1.668 -4.489 4.669) 6.688 2.320 ( -0.940 4.635 -4.978) 6.867 2.320 ( -0.940 4.635 4.978) 6.867 2.380 ( -0.495 6.175 -3.185) 6.966 2.380 ( -0.495 6.175 3.185) 6.966 2.612 ( -3.112 -3.485 -1.091) 4.798 2.612 ( -3.112 -3.485 1.091) 4.798 2.661 ( 3.593 -2.258 -1.480) 4.494 2.661 ( 3.593 -2.258 1.480) 4.494 2.769 ( -1.561 3.408 -4.337) 5.732 2.769 ( -1.561 3.408 4.337) 5.732 2.919 ( -1.854 -3.488 -1.586) 4.257 2.919 ( -1.854 -3.488 1.586) 4.257 3.039 ( -0.957 0.625 -0.493) 1.245 3.039 ( -0.957 0.625 0.493) 1.245 3.456 ( -0.056 0.243 -4.333) 4.340 3.456 ( -0.056 0.243 4.333) 4.340 3.782 ( 0.479 1.453 -3.758) 4.058 3.782 ( 0.479 1.453 3.758) 4.058 3.937 ( -0.180 -2.459 -1.204) 2.744 3.937 ( -0.180 -2.459 1.204) 2.744 3.980 ( -0.438 -3.192 -2.162) 3.880 3.980 ( -0.438 -3.192 2.162) 3.880 4.114 ( 1.130 -0.338 -2.693) 2.940 4.114 ( 1.130 -0.338 2.693) 2.940 4.318 ( -3.024 -7.733 -7.645) 11.287 4.318 ( -3.024 -7.733 7.645) 11.287 4.563 ( 0.104 0.908 -3.834) 3.942 4.563 ( 0.104 0.908 3.834) 3.942 4.714 ( 0.413 -1.940 -2.952) 3.556 4.714 ( 0.413 -1.940 2.952) 3.556 4.831 ( -0.014 -2.830 -1.860) 3.387 4.831 ( -0.014 -2.830 1.860) 3.387 5.016 ( -1.693 -6.274 -0.893) 6.559 5.016 ( -1.693 -6.274 0.893) 6.559 5.067 ( 0.269 -6.322 -2.540) 6.819 5.067 ( 0.269 -6.322 2.540) 6.819 5.142 ( 0.689 -0.443 -6.483) 6.535 5.142 ( 0.689 -0.443 6.483) 6.535 5.294 ( -4.436 1.962 -4.223) 6.432 5.294 ( -4.436 1.962 4.223) 6.432 5.660 ( 6.718 -2.561 -1.373) 7.319 5.660 ( 6.718 -2.561 1.373) 7.319 6.113 ( 1.116 -4.479 -4.714) 6.598 6.113 ( 1.116 -4.479 4.714) 6.598 6.245 ( -1.832 -1.937 -1.050) 2.865 6.245 ( -1.832 -1.937 1.050) 2.865 7.396 ( 0.848 -1.047 -1.397) 1.941 7.396 ( 0.848 -1.047 1.397) 1.941 7.650 ( 1.061 0.883 -3.562) 3.820 7.650 ( 1.061 0.883 3.562) 3.820 7.845 ( -1.083 -2.359 -1.748) 3.129 7.845 ( -1.083 -2.359 1.748) 3.129 8.148 ( -0.077 2.384 -6.307) 6.743 8.148 ( -0.077 2.384 6.307) 6.743 8.261 ( 2.231 -0.881 -2.815) 3.698 8.261 ( 2.231 -0.881 2.815) 3.698 8.543 ( 2.513 -0.024 -1.616) 2.988 8.543 ( 2.513 -0.024 1.616) 2.988 8.930 ( -0.718 7.187 -2.473) 7.634 8.930 ( -0.718 7.187 2.473) 7.634 9.191 ( -0.704 -3.614 -0.911) 3.793 9.191 ( -0.704 -3.614 0.911) 3.793 ======================= Grid point 142 (45/63) ======================= q-point: ( 0.25 0.00 -0.50) 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 6.24e-05 6.24e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.947 ( 8.543 -10.185 -9.059) 16.087 0.947 ( 8.543 -10.185 9.059) 16.087 1.160 ( 3.883 -10.886 -11.027) 15.974 1.160 ( 3.883 -10.886 11.027) 15.974 1.530 ( -0.712 -3.708 -3.900) 5.429 1.530 ( -0.712 -3.708 3.900) 5.429 1.576 ( 1.198 -1.396 -1.830) 2.595 1.576 ( 1.198 -1.396 1.830) 2.595 1.751 ( -1.835 1.464 -2.063) 3.125 1.751 ( -1.835 1.464 2.063) 3.125 1.795 ( -0.834 -1.953 -3.184) 3.828 1.795 ( -0.834 -1.953 3.184) 3.828 1.927 ( -0.301 -3.002 -2.942) 4.214 1.927 ( -0.301 -3.002 2.942) 4.214 1.960 ( 2.589 -2.812 -1.875) 4.257 1.960 ( 2.589 -2.812 1.875) 4.257 2.052 ( -3.013 -2.185 -5.435) 6.587 2.052 ( -3.013 -2.185 5.435) 6.587 2.106 ( 2.826 -10.437 -9.939) 14.687 2.106 ( 2.826 -10.437 9.939) 14.687 2.179 ( -1.509 4.391 -1.711) 4.948 2.179 ( -1.509 4.391 1.711) 4.948 2.240 ( 0.063 3.264 -2.518) 4.123 2.240 ( 0.063 3.264 2.518) 4.123 2.280 ( 3.647 -0.710 -0.672) 3.775 2.280 ( 3.647 -0.710 0.672) 3.775 2.623 ( -2.786 -0.147 -0.822) 2.909 2.623 ( -2.786 -0.147 0.822) 2.909 2.670 ( -2.131 4.532 -1.691) 5.286 2.670 ( -2.131 4.532 1.691) 5.286 2.715 ( 2.285 -0.116 -1.123) 2.549 2.715 ( 2.285 -0.116 1.123) 2.549 2.963 ( -3.664 -2.577 -1.715) 4.797 2.963 ( -3.664 -2.577 1.715) 4.797 3.049 ( -0.497 -2.753 -2.086) 3.489 3.049 ( -0.497 -2.753 2.086) 3.489 3.468 ( -0.385 -1.737 -4.783) 5.103 3.468 ( -0.385 -1.737 4.783) 5.103 3.824 ( 1.114 -4.023 -1.124) 4.323 3.824 ( 1.114 -4.023 1.124) 4.323 3.985 ( 0.243 -2.482 -1.311) 2.817 3.985 ( 0.243 -2.482 1.311) 2.817 4.054 ( -0.926 -4.379 -1.112) 4.612 4.054 ( -0.926 -4.379 1.112) 4.612 4.128 ( 1.103 -0.280 -3.235) 3.430 4.128 ( 1.103 -0.280 3.235) 3.430 4.393 ( -4.284 -2.956 -6.349) 8.210 4.393 ( -4.284 -2.956 6.349) 8.210 4.551 ( -0.586 0.188 -2.278) 2.360 4.551 ( -0.586 0.188 2.278) 2.360 4.765 ( 1.701 -2.875 -1.779) 3.785 4.765 ( 1.701 -2.875 1.779) 3.785 4.895 ( 0.003 -3.460 -1.822) 3.911 4.895 ( 0.003 -3.460 1.822) 3.911 5.084 ( -1.411 -0.618 -5.178) 5.402 5.084 ( -1.411 -0.618 5.178) 5.402 5.154 ( 0.475 -0.867 -1.753) 2.013 5.154 ( 0.475 -0.867 1.753) 2.013 5.204 ( -1.793 -6.966 -2.101) 7.494 5.204 ( -1.793 -6.966 2.101) 7.494 5.314 ( -0.870 -7.124 -1.557) 7.344 5.314 ( -0.870 -7.124 1.557) 7.344 5.765 ( 5.538 -4.066 -1.856) 7.116 5.765 ( 5.538 -4.066 1.856) 7.116 6.172 ( 0.734 -1.071 -0.918) 1.590 6.172 ( 0.734 -1.071 0.918) 1.590 6.282 ( -2.500 -2.972 -4.469) 5.921 6.282 ( -2.500 -2.972 4.469) 5.921 7.431 ( 0.848 -2.087 -0.858) 2.411 7.431 ( 0.848 -2.087 0.858) 2.411 7.634 ( 2.120 1.942 -2.961) 4.127 7.634 ( 2.120 1.942 2.961) 4.127 7.896 ( -2.174 -3.871 -3.113) 5.422 7.896 ( -2.174 -3.871 3.113) 5.422 8.102 ( 0.028 2.162 -7.163) 7.482 8.102 ( 0.028 2.162 7.163) 7.482 8.301 ( 3.210 -1.427 -2.834) 4.514 8.301 ( 3.210 -1.427 2.834) 4.514 8.554 ( 3.436 0.907 -0.689) 3.620 8.554 ( 3.436 0.907 0.689) 3.620 8.820 ( -1.049 3.969 -3.083) 5.134 8.820 ( -1.049 3.969 3.083) 5.134 9.229 ( -0.692 -1.221 -1.512) 2.063 9.229 ( -0.692 -1.221 1.512) 2.063 ======================= Grid point 144 (46/63) ======================= q-point: ( 0.38 0.00 -0.50) 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 6.24e-05 6.24e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.181 ( 5.668 -9.247 -6.505) 12.647 1.181 ( 5.668 -9.247 6.505) 12.647 1.375 ( 3.692 -9.221 -7.804) 12.632 1.375 ( 3.692 -9.221 7.804) 12.632 1.561 ( -1.012 1.567 -2.545) 3.155 1.561 ( -1.012 1.567 2.545) 3.155 1.618 ( 1.864 -2.789 -2.128) 3.973 1.618 ( 1.864 -2.789 2.128) 3.973 1.717 ( -2.656 -0.684 -3.045) 4.098 1.717 ( -2.656 -0.684 3.045) 4.098 1.823 ( 0.607 0.205 -1.714) 1.830 1.823 ( 0.607 0.205 1.714) 1.830 1.912 ( -2.758 4.735 -1.244) 5.619 1.912 ( -2.758 4.735 1.244) 5.619 1.976 ( -2.112 -1.022 -1.136) 2.607 1.976 ( -2.112 -1.022 1.136) 2.607 2.014 ( -3.353 4.369 -2.224) 5.939 2.014 ( -3.353 4.369 2.224) 5.939 2.095 ( 2.453 0.169 -2.485) 3.496 2.095 ( 2.453 0.169 2.485) 3.496 2.183 ( 0.646 -1.039 -0.510) 1.325 2.183 ( 0.646 -1.039 0.510) 1.325 2.325 ( 1.928 -3.279 -1.169) 3.980 2.325 ( 1.928 -3.279 1.169) 3.980 2.409 ( 2.328 -6.351 -6.114) 9.117 2.409 ( 2.328 -6.351 6.114) 9.117 2.578 ( -0.892 0.396 -2.142) 2.354 2.578 ( -0.892 0.396 2.142) 2.354 2.616 ( -0.697 1.920 -0.587) 2.125 2.616 ( -0.697 1.920 0.587) 2.125 2.711 ( 1.873 0.424 -2.080) 2.831 2.711 ( 1.873 0.424 2.080) 2.831 2.980 ( -2.873 -1.675 -1.307) 3.573 2.980 ( -2.873 -1.675 1.307) 3.573 3.116 ( -0.258 -3.871 -2.082) 4.403 3.116 ( -0.258 -3.871 2.082) 4.403 3.503 ( -0.522 -1.770 -3.313) 3.792 3.503 ( -0.522 -1.770 3.313) 3.792 3.899 ( 0.941 -2.486 -1.818) 3.221 3.899 ( 0.941 -2.486 1.818) 3.221 4.020 ( -0.441 -0.948 -0.857) 1.352 4.020 ( -0.441 -0.948 0.857) 1.352 4.091 ( -0.990 -0.363 -2.688) 2.887 4.091 ( -0.990 -0.363 2.688) 2.887 4.166 ( 0.984 -3.056 -0.406) 3.236 4.166 ( 0.984 -3.056 0.406) 3.236 4.392 ( -3.101 0.058 -3.934) 5.010 4.392 ( -3.101 0.058 3.934) 5.010 4.548 ( -0.747 -0.300 -1.016) 1.296 4.548 ( -0.747 -0.300 1.016) 1.296 4.844 ( 2.533 -3.725 -0.560) 4.539 4.844 ( 2.533 -3.725 0.560) 4.539 4.945 ( -0.403 -1.706 -1.035) 2.036 4.945 ( -0.403 -1.706 1.035) 2.036 5.062 ( -1.223 1.309 -4.148) 4.519 5.062 ( -1.223 1.309 4.148) 4.519 5.143 ( 0.184 0.893 -0.866) 1.258 5.143 ( 0.184 0.893 0.866) 1.258 5.343 ( -1.393 -7.167 -0.268) 7.306 5.343 ( -1.393 -7.167 0.268) 7.306 5.444 ( 0.669 -4.981 -0.728) 5.078 5.444 ( 0.669 -4.981 0.728) 5.078 5.869 ( 3.138 -3.464 -1.464) 4.898 5.869 ( 3.138 -3.464 1.464) 4.898 6.177 ( -0.387 0.361 -1.181) 1.294 6.177 ( -0.387 0.361 1.181) 1.294 6.309 ( -1.310 -1.222 -3.497) 3.930 6.309 ( -1.310 -1.222 3.497) 3.930 7.481 ( 0.133 -2.749 -0.436) 2.786 7.481 ( 0.133 -2.749 0.436) 2.786 7.604 ( 2.088 2.701 -2.093) 4.004 7.604 ( 2.088 2.701 2.093) 4.004 7.948 ( -2.856 -2.975 -3.218) 5.231 7.948 ( -2.856 -2.975 3.218) 5.231 8.075 ( 1.113 1.047 -5.420) 5.631 8.075 ( 1.113 1.047 5.420) 5.631 8.350 ( 2.459 -1.514 -2.263) 3.669 8.350 ( 2.459 -1.514 2.263) 3.669 8.555 ( 2.171 0.887 -1.697) 2.895 8.555 ( 2.171 0.887 1.697) 2.895 8.759 ( -0.945 1.992 -2.430) 3.281 8.759 ( -0.945 1.992 2.430) 3.281 9.239 ( -0.288 -0.405 -1.083) 1.192 9.239 ( -0.288 -0.405 1.083) 1.192 ======================= Grid point 146 (47/63) ======================= q-point: (-0.50 0.00 -0.50) 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 6.24e-05 6.24e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.318 ( 0.000 -0.000 -0.000) 0.000 1.318 ( 0.000 -0.000 0.000) 0.000 1.464 ( 0.000 -0.000 -0.000) 0.000 1.464 ( 0.000 -0.000 0.000) 0.000 1.584 ( 0.000 -0.000 0.000) 0.000 1.584 ( 0.000 0.000 0.000) 0.000 1.600 ( 0.000 -0.000 -0.000) 0.000 1.600 ( -0.000 -0.000 0.000) 0.000 1.770 ( 0.000 -0.000 0.000) 0.000 1.770 ( -0.000 -0.000 0.000) 0.000 1.802 ( 0.000 -0.000 -0.000) 0.000 1.802 ( 0.000 -0.000 0.000) 0.000 1.807 ( -0.000 0.000 -0.000) 0.000 1.807 ( -0.000 0.000 0.000) 0.000 1.961 ( 0.000 -0.000 -0.000) 0.000 1.961 ( 0.000 -0.000 0.000) 0.000 1.969 ( -0.000 -0.000 -0.000) 0.000 1.969 ( -0.000 -0.000 0.000) 0.000 2.115 ( -0.000 -0.000 0.000) 0.000 2.115 ( -0.000 -0.000 0.000) 0.000 2.223 ( 0.000 -0.000 0.000) 0.000 2.223 ( 0.000 -0.000 0.000) 0.000 2.320 ( -0.000 -0.000 -0.000) 0.000 2.320 ( -0.000 -0.000 0.000) 0.000 2.485 ( -0.000 -0.000 -0.000) 0.000 2.485 ( -0.000 -0.000 0.000) 0.000 2.548 ( 0.000 -0.000 -0.000) 0.000 2.548 ( 0.000 -0.000 0.000) 0.000 2.614 ( 0.000 -0.000 0.000) 0.000 2.614 ( 0.000 -0.000 0.000) 0.000 2.732 ( 0.000 -0.000 0.000) 0.000 2.732 ( -0.000 -0.000 0.000) 0.000 2.987 ( 0.000 -0.000 -0.000) 0.000 2.987 ( -0.000 -0.000 0.000) 0.000 3.159 ( -0.000 -0.000 -0.000) 0.000 3.159 ( 0.000 -0.000 0.000) 0.000 3.517 ( 0.000 -0.000 0.000) 0.000 3.517 ( 0.000 -0.000 0.000) 0.000 3.922 ( 0.000 -0.000 -0.000) 0.000 3.922 ( -0.000 -0.000 0.000) 0.000 4.023 ( 0.000 -0.000 0.000) 0.000 4.023 ( 0.000 -0.000 0.000) 0.000 4.091 ( 0.000 -0.000 0.000) 0.000 4.091 ( 0.000 -0.000 0.000) 0.000 4.207 ( -0.000 -0.000 0.000) 0.000 4.207 ( -0.000 -0.000 0.000) 0.000 4.375 ( 0.000 -0.000 0.000) 0.000 4.375 ( -0.000 -0.000 0.000) 0.000 4.549 ( 0.000 -0.000 0.000) 0.000 4.549 ( 0.000 -0.000 0.000) 0.000 4.905 ( 0.000 -0.000 0.000) 0.000 4.905 ( 0.000 -0.000 0.000) 0.000 4.950 ( 0.000 -0.000 0.000) 0.000 4.950 ( 0.000 -0.000 0.000) 0.000 5.040 ( 0.000 -0.000 0.000) 0.000 5.040 ( -0.000 -0.000 0.000) 0.000 5.135 ( -0.000 -0.000 0.000) 0.000 5.135 ( 0.000 -0.000 0.000) 0.000 5.413 ( 0.000 -0.000 0.000) 0.000 5.413 ( 0.000 -0.000 0.000) 0.000 5.491 ( 0.000 -0.000 -0.000) 0.000 5.491 ( 0.000 -0.000 0.000) 0.000 5.916 ( 0.000 -0.000 0.000) 0.000 5.916 ( 0.000 -0.000 0.000) 0.000 6.168 ( 0.000 -0.000 0.000) 0.000 6.168 ( -0.000 -0.000 0.000) 0.000 6.316 ( 0.000 -0.000 0.000) 0.000 6.316 ( 0.000 -0.000 0.000) 0.000 7.519 ( 0.000 -0.000 0.000) 0.000 7.519 ( 0.000 0.000 0.000) 0.000 7.574 ( -0.000 -0.000 0.000) 0.000 7.574 ( 0.000 -0.000 0.000) 0.000 7.966 ( 0.000 -0.000 -0.000) 0.000 7.966 ( 0.000 -0.000 0.000) 0.000 8.071 ( 0.000 -0.000 -0.000) 0.000 8.071 ( 0.000 -0.000 0.000) 0.000 8.375 ( -0.000 -0.000 0.000) 0.000 8.375 ( -0.000 -0.000 0.000) 0.000 8.552 ( 0.000 -0.000 -0.000) 0.000 8.552 ( 0.000 -0.000 0.000) 0.000 8.736 ( 0.000 -0.000 0.000) 0.000 8.736 ( 0.000 -0.000 0.000) 0.000 9.242 ( 0.000 -0.000 0.000) 0.000 9.242 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 158 (48/63) ======================= q-point: ( 0.12 0.12 -0.50) 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 6.24e-05 6.24e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.742 ( 15.667 0.000 -5.296) 16.537 0.742 ( 15.667 0.000 5.296) 16.537 0.810 ( 9.893 0.000 -10.106) 14.142 0.810 ( 9.893 0.000 10.106) 14.142 1.432 ( 4.856 0.000 -8.093) 9.438 1.432 ( 4.856 0.000 8.093) 9.438 1.539 ( -3.440 -0.000 -14.450) 14.854 1.539 ( -3.440 -0.000 14.450) 14.854 1.643 ( 2.660 0.000 -15.225) 15.456 1.643 ( 2.660 0.000 15.225) 15.456 1.797 ( -3.532 -0.000 -5.031) 6.147 1.797 ( -3.532 -0.000 5.031) 6.147 1.834 ( 0.798 0.000 -2.280) 2.415 1.834 ( 0.798 0.000 2.280) 2.415 1.869 ( 0.958 0.000 -3.036) 3.184 1.869 ( 0.958 0.000 3.036) 3.184 1.962 ( 3.581 0.000 -6.665) 7.566 1.962 ( 3.581 0.000 6.665) 7.566 2.039 ( -2.922 -0.000 -0.103) 2.923 2.039 ( -2.922 -0.000 0.103) 2.923 2.104 ( 1.745 0.000 -3.046) 3.510 2.104 ( 1.745 0.000 3.046) 3.510 2.357 ( -2.479 -0.000 -6.390) 6.854 2.357 ( -2.479 -0.000 6.390) 6.854 2.443 ( -2.801 -0.000 -5.569) 6.233 2.443 ( -2.801 -0.000 5.569) 6.233 2.547 ( 0.437 0.000 -4.567) 4.588 2.547 ( 0.437 0.000 4.567) 4.588 2.658 ( 2.989 0.000 -2.111) 3.659 2.658 ( 2.989 0.000 2.111) 3.659 2.787 ( -2.284 -0.000 -5.864) 6.293 2.787 ( -2.284 -0.000 5.864) 6.293 2.864 ( -3.378 -0.000 -0.413) 3.403 2.864 ( -3.378 -0.000 0.413) 3.403 3.036 ( -2.446 -0.000 -0.027) 2.446 3.036 ( -2.446 -0.000 0.027) 2.446 3.461 ( -0.270 -0.000 -3.112) 3.124 3.461 ( -0.270 -0.000 3.112) 3.124 3.834 ( -0.419 -0.000 -5.894) 5.909 3.834 ( -0.419 -0.000 5.894) 5.909 3.905 ( -0.622 -0.000 -0.226) 0.661 3.905 ( -0.622 -0.000 0.226) 0.661 3.953 ( 0.219 0.000 -2.688) 2.697 3.953 ( 0.219 0.000 2.688) 2.697 4.112 ( -0.052 -0.000 -0.892) 0.893 4.112 ( -0.052 -0.000 0.892) 0.893 4.180 ( -3.497 -0.000 -4.343) 5.576 4.180 ( -3.497 -0.000 4.343) 5.576 4.577 ( 0.156 0.000 -4.552) 4.554 4.577 ( 0.156 0.000 4.552) 4.554 4.689 ( -0.510 -0.000 -1.782) 1.854 4.689 ( -0.510 -0.000 1.782) 1.854 4.808 ( 0.561 0.000 -2.270) 2.338 4.808 ( 0.561 0.000 2.270) 2.338 4.937 ( -1.851 -0.000 -0.973) 2.092 4.937 ( -1.851 -0.000 0.973) 2.092 4.997 ( 0.501 0.000 -0.358) 0.616 4.997 ( 0.501 0.000 0.358) 0.616 5.143 ( 0.226 0.000 -7.662) 7.665 5.143 ( 0.226 0.000 7.662) 7.665 5.282 ( -5.921 -0.000 -5.694) 8.214 5.282 ( -5.921 -0.000 5.694) 8.214 5.707 ( 10.816 0.000 -2.061) 11.010 5.707 ( 10.816 0.000 2.061) 11.010 6.066 ( 2.738 0.000 -2.378) 3.626 6.066 ( 2.738 0.000 2.378) 3.626 6.213 ( -3.105 -0.000 -2.497) 3.985 6.213 ( -3.105 -0.000 2.497) 3.985 7.395 ( 1.560 0.000 -1.563) 2.208 7.395 ( 1.560 0.000 1.563) 2.208 7.667 ( 2.041 0.000 -3.742) 4.263 7.667 ( 2.041 0.000 3.742) 4.263 7.813 ( -1.914 -0.000 -0.709) 2.041 7.813 ( -1.914 -0.000 0.709) 2.041 8.167 ( -1.925 -0.000 -2.774) 3.377 8.167 ( -1.925 -0.000 2.774) 3.377 8.282 ( 6.420 0.000 -3.027) 7.098 8.282 ( 6.420 0.000 3.027) 7.098 8.564 ( 4.597 0.000 -2.118) 5.061 8.564 ( 4.597 0.000 2.118) 5.061 9.038 ( -3.548 -0.000 -0.428) 3.574 9.038 ( -3.548 -0.000 0.428) 3.574 9.108 ( 0.258 0.000 -0.085) 0.272 9.108 ( 0.258 0.000 0.085) 0.272 ======================= Grid point 160 (49/63) ======================= q-point: ( 0.25 0.12 -0.50) 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 6.24e-05 6.24e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.874 ( 12.484 -5.358 -8.437) 15.992 0.874 ( 12.484 -5.358 8.437) 15.992 1.008 ( 12.309 -8.786 -9.959) 18.107 1.008 ( 12.309 -8.786 9.959) 18.107 1.471 ( -1.482 -1.400 -7.950) 8.207 1.471 ( -1.482 -1.400 7.950) 8.207 1.551 ( 1.995 -2.453 -2.445) 3.998 1.551 ( 1.995 -2.453 2.445) 3.998 1.710 ( -0.993 -3.820 -12.369) 12.983 1.710 ( -0.993 -3.820 12.369) 12.983 1.787 ( 1.153 1.388 -4.445) 4.797 1.787 ( 1.153 1.388 4.445) 4.797 1.853 ( 1.808 -6.216 -9.429) 11.437 1.853 ( 1.808 -6.216 9.429) 11.437 1.911 ( 2.868 -1.351 -4.533) 5.532 1.911 ( 2.868 -1.351 4.533) 5.532 1.996 ( -1.819 -1.861 -2.750) 3.786 1.996 ( -1.819 -1.861 2.750) 3.786 2.020 ( 1.707 -0.707 -2.156) 2.839 2.020 ( 1.707 -0.707 2.156) 2.839 2.159 ( 0.928 -4.218 -3.783) 5.741 2.159 ( 0.928 -4.218 3.783) 5.741 2.300 ( -2.217 3.602 -4.205) 5.964 2.300 ( -2.217 3.602 4.205) 5.964 2.368 ( -1.008 5.357 -2.919) 6.183 2.368 ( -1.008 5.357 2.919) 6.183 2.577 ( -2.500 -2.020 -2.100) 3.839 2.577 ( -2.500 -2.020 2.100) 3.839 2.696 ( 0.139 -1.272 -1.164) 1.729 2.696 ( 0.139 -1.272 1.164) 1.729 2.742 ( -0.908 2.410 -4.491) 5.177 2.742 ( -0.908 2.410 4.491) 5.177 2.877 ( -4.237 -3.291 -1.638) 5.610 2.877 ( -4.237 -3.291 1.638) 5.610 3.013 ( -3.002 -0.005 -1.848) 3.526 3.013 ( -3.002 -0.005 1.848) 3.526 3.453 ( -0.425 0.274 -2.932) 2.975 3.453 ( -0.425 0.274 2.932) 2.975 3.793 ( 1.155 0.754 -3.472) 3.736 3.793 ( 1.155 0.754 3.472) 3.736 3.927 ( -1.551 -2.823 -0.751) 3.308 3.927 ( -1.551 -2.823 0.751) 3.308 3.980 ( 0.685 -2.946 -1.813) 3.526 3.980 ( 0.685 -2.946 1.813) 3.526 4.133 ( 1.365 -0.363 -2.369) 2.758 4.133 ( 1.365 -0.363 2.369) 2.758 4.254 ( -6.057 -7.668 -5.529) 11.227 4.254 ( -6.057 -7.668 5.529) 11.227 4.560 ( -0.767 1.261 -3.241) 3.561 4.560 ( -0.767 1.261 3.241) 3.561 4.724 ( 0.953 -3.101 -1.846) 3.732 4.724 ( 0.953 -3.101 1.846) 3.732 4.832 ( 0.376 -2.623 -2.129) 3.400 4.832 ( 0.376 -2.623 2.129) 3.400 4.984 ( -2.520 -5.456 -0.375) 6.022 4.984 ( -2.520 -5.456 0.375) 6.022 5.075 ( 0.511 -5.891 -3.849) 7.055 5.075 ( 0.511 -5.891 3.849) 7.055 5.151 ( 0.491 -1.358 -3.416) 3.709 5.151 ( 0.491 -1.358 3.416) 3.709 5.237 ( -2.907 0.541 -4.044) 5.010 5.237 ( -2.907 0.541 4.044) 5.010 5.769 ( 8.227 -0.513 -2.215) 8.535 5.769 ( 8.227 -0.513 2.215) 8.535 6.140 ( 2.787 -3.590 -5.177) 6.889 6.140 ( 2.787 -3.590 5.177) 6.889 6.205 ( -3.941 -2.066 -1.764) 4.787 6.205 ( -3.941 -2.066 1.764) 4.787 7.412 ( 1.449 -0.797 -1.314) 2.112 7.412 ( 1.449 -0.797 1.314) 2.112 7.677 ( 3.009 0.822 -3.673) 4.819 7.677 ( 3.009 0.822 3.673) 4.819 7.821 ( -2.367 -2.325 -1.614) 3.689 7.821 ( -2.367 -2.325 1.614) 3.689 8.134 ( -1.977 1.679 -3.248) 4.156 8.134 ( -1.977 1.679 3.248) 4.156 8.326 ( 7.371 0.348 -3.608) 8.214 8.326 ( 7.371 0.348 3.608) 8.214 8.596 ( 5.026 0.398 -1.350) 5.219 8.596 ( 5.026 0.398 1.350) 5.219 8.910 ( -2.357 6.512 -2.998) 7.546 8.910 ( -2.357 6.512 2.998) 7.546 9.178 ( -1.119 -3.626 -0.486) 3.826 9.178 ( -1.119 -3.626 0.486) 3.826 ======================= Grid point 162 (50/63) ======================= q-point: ( 0.38 0.12 -0.50) 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 6.24e-05 6.24e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.075 ( 10.051 -7.423 -6.455) 14.064 1.075 ( 10.051 -7.423 6.455) 14.064 1.240 ( 8.656 -8.601 -9.382) 15.392 1.240 ( 8.656 -8.601 9.382) 15.392 1.498 ( -4.547 -4.541 -7.732) 10.054 1.498 ( -4.547 -4.541 7.732) 10.054 1.599 ( 2.610 -0.212 -2.543) 3.650 1.599 ( 2.610 -0.212 2.543) 3.650 1.738 ( -0.200 1.062 -0.467) 1.177 1.738 ( -0.200 1.062 0.467) 1.177 1.792 ( 0.412 -2.555 -3.758) 4.563 1.792 ( 0.412 -2.555 3.758) 4.563 1.909 ( -2.280 -1.736 -0.941) 3.016 1.909 ( -2.280 -1.736 0.941) 3.016 1.949 ( -5.540 1.618 -1.889) 6.073 1.949 ( -5.540 1.618 1.889) 6.073 2.049 ( 3.179 -2.998 -5.963) 7.392 2.049 ( 3.179 -2.998 5.963) 7.392 2.133 ( 0.502 0.425 -2.784) 2.861 2.133 ( 0.502 0.425 2.784) 2.861 2.183 ( 2.676 -4.879 -3.816) 6.748 2.183 ( 2.676 -4.879 3.816) 6.748 2.239 ( 0.447 3.930 -0.813) 4.038 2.239 ( 0.447 3.930 0.813) 4.038 2.341 ( 5.448 -5.820 -1.898) 8.195 2.341 ( 5.448 -5.820 1.898) 8.195 2.576 ( -4.878 0.873 -0.649) 4.997 2.576 ( -4.878 0.873 0.649) 4.997 2.640 ( -1.718 1.624 -1.759) 2.947 2.640 ( -1.718 1.624 1.759) 2.947 2.745 ( 2.099 1.020 -2.782) 3.631 2.745 ( 2.099 1.020 2.782) 3.631 2.906 ( -4.723 -2.777 -2.016) 5.838 2.906 ( -4.723 -2.777 2.016) 5.838 3.031 ( -2.148 -4.102 -4.934) 6.766 3.031 ( -2.148 -4.102 4.934) 6.766 3.458 ( -1.054 -1.482 -3.470) 3.917 3.458 ( -1.054 -1.482 3.470) 3.917 3.843 ( 1.728 -3.773 -1.104) 4.294 3.843 ( 1.728 -3.773 1.104) 4.294 3.975 ( -2.088 -3.086 -0.460) 3.754 3.975 ( -2.088 -3.086 0.460) 3.754 4.059 ( 1.944 -3.601 -0.568) 4.131 4.059 ( 1.944 -3.601 0.568) 4.131 4.137 ( 0.307 -0.030 -2.748) 2.765 4.137 ( 0.307 -0.030 2.748) 2.765 4.329 ( -5.235 -4.141 -4.399) 7.994 4.329 ( -5.235 -4.141 4.399) 7.994 4.536 ( -1.595 0.204 -1.781) 2.399 4.536 ( -1.595 0.204 1.781) 2.399 4.797 ( 3.221 -3.207 -1.556) 4.804 4.797 ( 3.221 -3.207 1.556) 4.804 4.899 ( 0.607 -3.258 -2.568) 4.192 4.899 ( 0.607 -3.258 2.568) 4.192 5.051 ( -3.704 -1.777 -4.339) 5.975 5.051 ( -3.704 -1.777 4.339) 5.975 5.150 ( -1.175 -2.842 -0.914) 3.208 5.150 ( -1.175 -2.842 0.914) 3.208 5.190 ( 0.383 -3.976 -0.508) 4.027 5.190 ( 0.383 -3.976 0.508) 4.027 5.315 ( 0.605 -8.204 -0.519) 8.243 5.315 ( 0.605 -8.204 0.519) 8.243 5.844 ( 6.143 -2.325 -1.989) 6.863 5.844 ( 6.143 -2.325 1.989) 6.863 6.163 ( -3.104 -0.330 -1.845) 3.626 6.163 ( -3.104 -0.330 1.845) 3.626 6.262 ( 0.412 -3.490 -6.003) 6.956 6.262 ( 0.412 -3.490 6.003) 6.956 7.442 ( 0.779 -1.617 -0.647) 1.908 7.442 ( 0.779 -1.617 0.647) 1.908 7.670 ( 3.090 2.203 -3.567) 5.208 7.670 ( 3.090 2.203 3.567) 5.208 7.863 ( -2.737 -3.587 -2.771) 5.295 7.863 ( -2.737 -3.587 2.771) 5.295 8.096 ( -0.723 1.119 -4.622) 4.810 8.096 ( -0.723 1.119 4.622) 4.810 8.364 ( 6.015 0.128 -3.897) 7.168 8.364 ( 6.015 0.128 3.897) 7.168 8.600 ( 3.080 2.041 -0.861) 3.794 8.600 ( 3.080 2.041 0.861) 3.794 8.803 ( -1.295 3.543 -4.044) 5.530 8.803 ( -1.295 3.543 4.044) 5.530 9.219 ( -0.734 -1.614 -1.058) 2.065 9.219 ( -0.734 -1.614 1.058) 2.065 ======================= Grid point 164 (51/63) ======================= q-point: ( 0.50 0.12 -0.50) 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 6.24e-05 6.24e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.263 ( 6.612 -6.421 -4.830) 10.405 1.263 ( 6.612 -6.421 4.830) 10.405 1.438 ( 5.649 -6.620 -7.550) 11.521 1.438 ( 5.649 -6.620 7.550) 11.521 1.535 ( -3.174 0.484 -5.329) 6.221 1.535 ( -3.174 0.484 5.329) 6.221 1.636 ( 0.844 -4.516 -1.159) 4.738 1.636 ( 0.844 -4.516 1.159) 4.738 1.701 ( 0.277 1.664 -0.809) 1.871 1.701 ( 0.277 1.664 0.809) 1.871 1.821 ( -1.069 1.849 -0.611) 2.221 1.821 ( -1.069 1.849 0.611) 2.221 1.869 ( -3.188 2.392 -1.287) 4.188 1.869 ( -3.188 2.392 1.287) 4.188 1.941 ( -3.338 -1.869 -1.269) 4.030 1.941 ( -3.338 -1.869 1.269) 4.030 1.973 ( -2.476 3.005 -3.394) 5.165 1.973 ( -2.476 3.005 3.394) 5.165 2.129 ( 2.536 1.427 -1.904) 3.477 2.129 ( 2.536 1.427 1.904) 3.477 2.204 ( 2.214 -1.203 -2.234) 3.367 2.204 ( 2.214 -1.203 2.234) 3.367 2.343 ( 1.192 -4.295 -1.868) 4.833 2.343 ( 1.192 -4.295 1.868) 4.833 2.422 ( -0.794 1.462 -4.020) 4.351 2.422 ( -0.794 1.462 4.020) 4.351 2.562 ( -0.745 -3.367 -3.403) 4.844 2.562 ( -0.745 -3.367 3.403) 4.844 2.635 ( 3.001 1.962 -1.464) 3.873 2.635 ( 3.001 1.962 1.464) 3.873 2.730 ( 0.950 -0.086 -1.436) 1.724 2.730 ( 0.950 -0.086 1.436) 1.724 2.936 ( -3.598 -3.410 -1.827) 5.283 2.936 ( -3.598 -3.410 1.827) 5.283 3.116 ( 0.274 -4.708 -5.599) 7.321 3.116 ( 0.274 -4.708 5.599) 7.321 3.487 ( -1.836 -2.164 -2.547) 3.813 3.487 ( -1.836 -2.164 2.547) 3.813 3.911 ( 0.769 -1.659 -1.360) 2.279 3.911 ( 0.769 -1.659 1.360) 2.279 4.004 ( -1.804 -1.590 -0.244) 2.417 4.004 ( -1.804 -1.590 0.244) 2.417 4.090 ( 0.561 -0.032 -1.814) 1.899 4.090 ( 0.561 -0.032 1.814) 1.899 4.183 ( 1.713 -2.827 -1.496) 3.629 4.183 ( 1.713 -2.827 1.496) 3.629 4.353 ( -2.629 -1.696 -2.286) 3.875 4.353 ( -2.629 -1.696 2.286) 3.875 4.534 ( -1.246 -0.890 -0.659) 1.667 4.534 ( -1.246 -0.890 0.659) 1.667 4.880 ( 2.835 -2.957 -0.829) 4.180 4.880 ( 2.835 -2.957 0.829) 4.180 4.943 ( 0.179 -1.060 -1.425) 1.785 4.943 ( 0.179 -1.060 1.425) 1.785 5.036 ( -2.781 0.054 -2.957) 4.060 5.036 ( -2.781 0.054 2.957) 4.060 5.146 ( 0.228 0.948 -0.754) 1.233 5.146 ( 0.228 0.948 0.754) 1.233 5.335 ( 0.283 -7.698 -0.297) 7.709 5.335 ( 0.283 -7.698 0.297) 7.709 5.446 ( -0.451 -4.694 -0.244) 4.722 5.446 ( -0.451 -4.694 0.244) 4.722 5.919 ( 4.578 -1.319 -1.147) 4.900 5.919 ( 4.578 -1.319 1.147) 4.900 6.144 ( -4.496 -0.676 -0.503) 4.574 6.144 ( -4.496 -0.676 0.503) 4.574 6.311 ( 1.388 -1.175 -3.611) 4.043 6.311 ( 1.388 -1.175 3.611) 4.043 7.481 ( -0.210 -2.165 -0.235) 2.188 7.481 ( -0.210 -2.165 0.235) 2.188 7.632 ( 2.108 3.475 -3.135) 5.133 7.632 ( 2.108 3.475 3.135) 5.133 7.916 ( -1.967 -3.642 -3.729) 5.571 7.916 ( -1.967 -3.642 3.729) 5.571 8.081 ( 0.021 0.548 -4.771) 4.803 8.081 ( 0.021 0.548 4.771) 4.803 8.397 ( 4.622 0.348 -3.674) 5.915 8.397 ( 4.622 0.348 3.674) 5.915 8.564 ( -1.170 2.066 -1.493) 2.805 8.564 ( -1.170 2.066 1.493) 2.805 8.754 ( 0.406 1.600 -2.985) 3.411 8.754 ( 0.406 1.600 2.985) 3.411 9.236 ( -0.186 -0.649 -0.723) 0.989 9.236 ( -0.186 -0.649 0.723) 0.989 ======================= Grid point 166 (52/63) ======================= q-point: (-0.38 0.12 -0.50) 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 6.24e-05 6.24e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.325 ( 0.858 6.331 -4.788) 7.984 1.325 ( 0.858 6.331 4.788) 7.984 1.459 ( -0.722 -0.378 -2.761) 2.879 1.459 ( -0.722 -0.378 2.761) 2.879 1.586 ( 0.709 0.121 -3.103) 3.186 1.586 ( 0.709 0.121 3.103) 3.186 1.607 ( 0.633 3.426 -1.125) 3.661 1.607 ( 0.633 3.426 1.125) 3.661 1.745 ( -2.976 -1.132 -2.833) 4.261 1.745 ( -2.976 -1.132 2.833) 4.261 1.781 ( -0.004 -4.143 -1.704) 4.480 1.781 ( -0.004 -4.143 1.704) 4.480 1.853 ( 2.945 -0.770 -1.644) 3.460 1.853 ( 2.945 -0.770 1.644) 3.460 1.954 ( -0.850 -1.812 -0.401) 2.042 1.954 ( -0.850 -1.812 0.401) 2.042 1.959 ( -1.225 -2.018 -1.662) 2.887 1.959 ( -1.225 -2.018 1.662) 2.887 2.132 ( 2.436 1.372 -0.027) 2.796 2.132 ( 2.436 1.372 0.027) 2.796 2.207 ( -2.269 1.627 -0.844) 2.917 2.207 ( -2.269 1.627 0.844) 2.917 2.325 ( 0.458 1.243 -1.525) 2.020 2.325 ( 0.458 1.243 1.525) 2.020 2.484 ( -0.232 -3.995 -3.799) 5.518 2.484 ( -0.232 -3.995 3.799) 5.518 2.560 ( 1.906 3.402 -3.271) 5.090 2.560 ( 1.906 3.402 3.271) 5.090 2.616 ( -0.257 -0.188 -2.579) 2.598 2.616 ( -0.257 -0.188 2.579) 2.598 2.720 ( -1.189 2.262 -2.286) 3.428 2.720 ( -1.189 2.262 2.286) 3.428 2.980 ( -0.880 -2.367 -1.167) 2.782 2.980 ( -0.880 -2.367 1.167) 2.782 3.171 ( 1.402 0.488 -2.943) 3.296 3.171 ( 1.402 0.488 2.943) 3.296 3.508 ( -1.121 -1.036 -0.480) 1.600 3.508 ( -1.121 -1.036 0.480) 1.600 3.917 ( -0.670 0.268 -1.614) 1.768 3.917 ( -0.670 0.268 1.614) 1.768 4.025 ( 0.251 -0.784 -1.014) 1.306 4.025 ( 0.251 -0.784 1.014) 1.306 4.098 ( 0.882 -0.224 -1.923) 2.128 4.098 ( 0.882 -0.224 1.923) 2.128 4.206 ( -0.033 1.203 -2.141) 2.456 4.206 ( -0.033 1.203 2.141) 2.456 4.381 ( 0.775 -2.079 -2.069) 3.034 4.381 ( 0.775 -2.079 2.069) 3.034 4.546 ( -0.469 -0.733 -0.152) 0.883 4.546 ( -0.469 -0.733 0.153) 0.883 4.893 ( -1.237 2.427 -1.602) 3.160 4.893 ( -1.237 2.427 1.602) 3.160 4.963 ( 1.328 -0.487 -0.292) 1.445 4.963 ( 1.328 -0.487 0.292) 1.445 5.037 ( -0.435 -1.446 -1.372) 2.040 5.037 ( -0.435 -1.446 1.372) 2.040 5.134 ( -0.103 0.171 -0.061) 0.209 5.134 ( -0.103 0.171 0.061) 0.209 5.426 ( 1.751 -0.201 -0.639) 1.874 5.426 ( 1.751 -0.201 0.639) 1.874 5.479 ( -1.730 -0.083 -0.589) 1.829 5.479 ( -1.730 -0.083 0.589) 1.829 5.925 ( 1.163 2.910 -0.649) 3.200 5.925 ( 1.163 2.910 0.649) 3.200 6.147 ( -2.478 -2.063 -1.494) 3.554 6.147 ( -2.478 -2.063 1.494) 3.554 6.330 ( 1.565 0.062 -0.850) 1.782 6.330 ( 1.565 0.062 0.850) 1.782 7.513 ( -0.689 -0.872 -0.798) 1.369 7.513 ( -0.689 -0.872 0.798) 1.369 7.578 ( 0.438 2.309 -1.857) 2.995 7.578 ( 0.438 2.309 1.857) 2.995 7.972 ( 0.802 -2.506 -4.204) 4.960 7.972 ( 0.802 -2.506 4.204) 4.960 8.063 ( -1.000 1.182 -3.217) 3.570 8.063 ( -1.000 1.182 3.217) 3.570 8.390 ( 1.978 2.877 -1.811) 3.933 8.390 ( 1.978 2.877 1.811) 3.933 8.531 ( -2.690 -0.214 -2.197) 3.480 8.531 ( -2.690 -0.214 2.197) 3.480 8.745 ( 1.014 -0.094 -0.306) 1.063 8.745 ( 1.014 -0.094 0.306) 1.063 9.242 ( 0.051 -0.122 -0.330) 0.355 9.242 ( 0.051 -0.122 0.330) 0.355 ======================= Grid point 168 (53/63) ======================= q-point: (-0.25 0.12 -0.50) 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 6.24e-05 6.24e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.128 ( -2.308 11.889 -8.462) 14.774 1.128 ( -2.308 11.889 8.462) 14.774 1.344 ( -1.177 10.227 -7.997) 13.036 1.344 ( -1.177 10.227 7.997) 13.036 1.573 ( 1.025 -0.199 -1.114) 1.527 1.573 ( 1.025 -0.199 1.114) 1.527 1.594 ( -1.657 1.115 -1.189) 2.324 1.594 ( -1.657 1.115 1.189) 2.324 1.750 ( 1.669 0.367 -3.721) 4.094 1.750 ( 1.669 0.367 3.721) 4.094 1.815 ( -0.360 0.217 -2.615) 2.648 1.815 ( -0.360 0.217 2.615) 2.648 1.927 ( -0.075 -3.402 -1.505) 3.720 1.927 ( -0.075 -3.402 1.505) 3.720 2.004 ( 1.757 -3.825 -2.687) 4.994 2.004 ( 1.757 -3.825 2.687) 4.994 2.044 ( 0.896 -0.400 -2.756) 2.926 2.044 ( 0.896 -0.400 2.756) 2.926 2.074 ( -0.503 -1.954 -2.285) 3.048 2.074 ( -0.503 -1.954 2.285) 3.048 2.188 ( 0.888 0.548 -1.147) 1.550 2.188 ( 0.888 0.548 1.147) 1.550 2.293 ( -2.277 2.144 -1.290) 3.383 2.293 ( -2.277 2.144 1.290) 3.383 2.382 ( -1.311 12.863 -7.831) 15.116 2.382 ( -1.311 12.863 7.831) 15.116 2.585 ( 0.457 -3.800 -2.393) 4.513 2.585 ( 0.457 -3.800 2.393) 4.513 2.635 ( 1.103 -1.336 -1.942) 2.602 2.635 ( 1.103 -1.336 1.942) 2.602 2.689 ( -1.040 -0.746 -1.693) 2.122 2.689 ( -1.040 -0.746 1.693) 2.122 3.006 ( 0.993 -0.183 -1.484) 1.795 3.006 ( 0.993 -0.183 1.484) 1.795 3.120 ( 0.255 4.455 -0.407) 4.481 3.120 ( 0.255 4.455 0.407) 4.481 3.504 ( -0.151 1.218 -3.591) 3.795 3.504 ( -0.151 1.218 3.591) 3.795 3.890 ( -0.412 2.675 -2.296) 3.550 3.890 ( -0.412 2.675 2.296) 3.550 4.020 ( -0.187 1.414 -1.495) 2.066 4.020 ( -0.187 1.414 1.495) 2.066 4.110 ( 1.451 -0.072 -3.743) 4.015 4.110 ( 1.451 -0.072 3.743) 4.015 4.154 ( -0.904 3.577 -1.491) 3.979 4.154 ( -0.904 3.577 1.491) 3.979 4.425 ( 1.612 -1.184 -5.126) 5.502 4.425 ( 1.612 -1.184 5.126) 5.502 4.552 ( 0.016 -0.125 -1.081) 1.088 4.552 ( 0.016 -0.125 1.081) 1.088 4.820 ( -0.972 3.806 -0.847) 4.019 4.820 ( -0.972 3.806 0.847) 4.019 4.951 ( 0.324 2.192 -0.816) 2.361 4.951 ( 0.324 2.192 0.816) 2.361 5.070 ( 0.104 -1.689 -4.414) 4.727 5.070 ( 0.104 -1.689 4.414) 4.727 5.141 ( -0.107 -0.880 -0.884) 1.252 5.141 ( -0.107 -0.880 0.884) 1.252 5.362 ( 1.101 6.863 -0.190) 6.954 5.362 ( 1.101 6.863 0.190) 6.954 5.434 ( -0.482 4.414 -2.063) 4.896 5.434 ( -0.482 4.414 2.063) 4.896 5.839 ( -1.275 5.548 -1.373) 5.856 5.839 ( -1.275 5.548 1.373) 5.856 6.170 ( -0.604 -0.948 -1.294) 1.714 6.170 ( -0.604 -0.948 1.294) 1.714 6.331 ( 1.197 0.964 -3.051) 3.416 6.331 ( 1.197 0.964 3.051) 3.416 7.478 ( -0.205 3.068 -0.714) 3.157 7.478 ( -0.205 3.068 0.714) 3.157 7.584 ( -0.834 -2.066 -1.324) 2.592 7.584 ( -0.834 -2.066 1.324) 2.592 7.984 ( 2.289 3.505 -3.971) 5.770 7.984 ( 2.289 3.505 3.971) 5.770 8.054 ( -1.721 -2.395 -7.929) 8.460 8.054 ( -1.721 -2.395 7.929) 8.460 8.333 ( -0.335 3.094 -1.895) 3.644 8.333 ( -0.335 3.094 1.895) 3.644 8.525 ( -1.645 -0.439 -2.769) 3.250 8.525 ( -1.645 -0.439 2.769) 3.250 8.770 ( 0.608 -2.009 -1.822) 2.780 8.770 ( 0.608 -2.009 1.822) 2.780 9.242 ( 0.151 0.202 -1.366) 1.389 9.242 ( 0.151 0.202 1.366) 1.389 ======================= Grid point 170 (54/63) ======================= q-point: (-0.12 0.12 -0.50) 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 6.24e-05 6.24e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.887 ( 0.000 12.089 -10.642) 16.106 0.887 ( 0.000 12.089 10.642) 16.106 1.135 ( 0.000 11.469 -11.385) 16.160 1.135 ( 0.000 11.469 11.385) 16.160 1.533 ( 0.000 4.419 -1.889) 4.805 1.533 ( 0.000 4.419 1.889) 4.805 1.566 ( 0.000 0.811 -3.758) 3.845 1.566 ( 0.000 0.811 3.758) 3.845 1.767 ( -0.000 -0.546 -3.439) 3.482 1.767 ( -0.000 -0.546 3.439) 3.482 1.805 ( -0.000 -0.145 -4.088) 4.091 1.805 ( -0.000 -0.145 4.088) 4.091 1.918 ( 0.000 4.659 -2.502) 5.289 1.918 ( 0.000 4.659 2.502) 5.289 1.947 ( 0.000 4.576 -1.979) 4.985 1.947 ( 0.000 4.576 1.979) 4.985 2.065 ( 0.000 6.327 -9.439) 11.363 2.065 ( 0.000 6.327 9.439) 11.363 2.097 ( 0.000 6.291 -7.999) 10.177 2.097 ( 0.000 6.291 7.999) 10.177 2.190 ( -0.000 -3.227 -0.948) 3.363 2.190 ( -0.000 -3.227 0.948) 3.363 2.241 ( 0.000 0.223 -2.097) 2.109 2.241 ( 0.000 0.223 2.097) 2.109 2.253 ( -0.000 -5.794 -3.201) 6.620 2.253 ( -0.000 -5.794 3.201) 6.620 2.653 ( -0.000 -0.034 -2.898) 2.898 2.653 ( -0.000 -0.034 2.898) 2.898 2.668 ( -0.000 -3.353 -0.911) 3.475 2.668 ( -0.000 -3.353 0.911) 3.475 2.704 ( -0.000 -1.087 -2.319) 2.561 2.704 ( -0.000 -1.087 2.319) 2.561 2.990 ( 0.000 2.561 -1.794) 3.127 2.990 ( 0.000 2.561 1.794) 3.127 3.049 ( 0.000 2.188 -1.138) 2.466 3.049 ( 0.000 2.188 1.138) 2.466 3.470 ( 0.000 1.740 -5.210) 5.493 3.470 ( 0.000 1.740 5.210) 5.493 3.816 ( 0.000 4.146 -1.118) 4.294 3.816 ( 0.000 4.146 1.118) 4.294 3.982 ( 0.000 2.272 -1.717) 2.848 3.982 ( 0.000 2.272 1.717) 2.848 4.064 ( 0.000 4.919 -1.915) 5.279 4.064 ( 0.000 4.919 1.915) 5.279 4.117 ( 0.000 0.263 -4.010) 4.018 4.117 ( 0.000 0.263 4.010) 4.018 4.424 ( 0.000 2.426 -7.357) 7.746 4.424 ( 0.000 2.426 7.357) 7.746 4.553 ( -0.000 -0.119 -2.401) 2.404 4.553 ( -0.000 -0.119 2.401) 2.404 4.754 ( 0.000 2.724 -1.982) 3.369 4.754 ( 0.000 2.724 1.982) 3.369 4.896 ( 0.000 3.526 -1.470) 3.820 4.896 ( 0.000 3.526 1.470) 3.820 5.092 ( -0.000 -0.187 -6.000) 6.002 5.092 ( -0.000 -0.187 6.000) 6.002 5.150 ( 0.000 0.971 -1.253) 1.585 5.150 ( 0.000 0.971 1.253) 1.585 5.215 ( 0.000 8.173 -0.969) 8.231 5.215 ( 0.000 8.173 0.969) 8.231 5.327 ( 0.000 5.229 -2.836) 5.949 5.327 ( 0.000 5.229 2.836) 5.949 5.723 ( 0.000 5.638 -1.417) 5.813 5.723 ( 0.000 5.638 1.417) 5.813 6.166 ( 0.000 1.371 -1.195) 1.819 6.166 ( 0.000 1.371 1.195) 1.819 6.301 ( 0.000 2.658 -4.040) 4.836 6.301 ( 0.000 2.658 4.040) 4.836 7.425 ( 0.000 2.316 -0.972) 2.512 7.425 ( 0.000 2.316 0.972) 2.512 7.620 ( -0.000 -1.879 -2.674) 3.268 7.620 ( -0.000 -1.879 2.674) 3.268 7.911 ( 0.000 4.117 -3.260) 5.251 7.911 ( 0.000 4.117 3.260) 5.251 8.099 ( -0.000 -2.604 -9.491) 9.842 8.099 ( -0.000 -2.604 9.491) 9.842 8.282 ( 0.000 2.058 -2.168) 2.989 8.282 ( 0.000 2.058 2.168) 2.989 8.529 ( -0.000 -0.558 -1.257) 1.376 8.529 ( -0.000 -0.558 1.257) 1.376 8.827 ( -0.000 -3.988 -2.713) 4.823 8.827 ( -0.000 -3.988 2.713) 4.823 9.234 ( 0.000 1.011 -1.719) 1.994 9.234 ( 0.000 1.011 1.719) 1.994 ======================= Grid point 176 (55/63) ======================= q-point: ( 0.25 0.25 -0.50) 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 6.24e-05 6.24e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.882 ( 9.904 0.000 -11.995) 15.555 0.882 ( 9.904 0.000 11.995) 15.555 1.051 ( 21.036 0.000 -6.518) 22.023 1.051 ( 21.036 0.000 6.518) 22.023 1.439 ( -6.587 -0.000 -5.360) 8.492 1.439 ( -6.587 -0.000 5.360) 8.492 1.543 ( 6.417 0.000 -4.794) 8.010 1.543 ( 6.417 0.000 4.794) 8.010 1.666 ( -1.363 -0.000 -12.856) 12.928 1.666 ( -1.363 -0.000 12.856) 12.928 1.790 ( 5.372 0.000 -14.131) 15.118 1.790 ( 5.372 0.000 14.131) 15.118 1.863 ( 2.815 0.000 -0.278) 2.829 1.863 ( 2.815 0.000 0.278) 2.829 1.883 ( 0.969 0.000 -3.899) 4.018 1.883 ( 0.969 0.000 3.899) 4.018 1.985 ( 0.208 0.000 -3.150) 3.157 1.985 ( 0.208 0.000 3.150) 3.157 2.010 ( -1.386 -0.000 -2.797) 3.121 2.010 ( -1.386 -0.000 2.797) 3.121 2.123 ( 1.167 0.000 -2.042) 2.352 2.123 ( 1.167 0.000 2.042) 2.352 2.305 ( -5.394 -0.000 -6.189) 8.209 2.305 ( -5.394 -0.000 6.189) 8.209 2.418 ( -0.620 -0.000 -6.121) 6.153 2.418 ( -0.620 -0.000 6.121) 6.153 2.548 ( -1.391 -0.000 -1.917) 2.368 2.548 ( -1.391 -0.000 1.917) 2.368 2.671 ( -2.735 -0.000 -2.528) 3.725 2.671 ( -2.735 -0.000 2.528) 3.725 2.758 ( -0.686 -0.000 -6.439) 6.476 2.758 ( -0.686 -0.000 6.439) 6.476 2.821 ( -2.296 -0.000 -1.144) 2.566 2.821 ( -2.296 -0.000 1.144) 2.566 2.990 ( -4.380 -0.000 -1.241) 4.553 2.990 ( -4.380 -0.000 1.241) 4.553 3.455 ( -0.701 -0.000 -1.100) 1.305 3.455 ( -0.701 -0.000 1.100) 1.305 3.827 ( -0.622 -0.000 -4.586) 4.628 3.827 ( -0.622 -0.000 4.586) 4.628 3.895 ( -0.966 -0.000 -0.876) 1.304 3.895 ( -0.966 -0.000 0.876) 1.304 3.951 ( -0.964 -0.000 -2.506) 2.685 3.951 ( -0.964 -0.000 2.506) 2.685 4.086 ( -2.822 -0.000 -0.335) 2.842 4.086 ( -2.822 -0.000 0.335) 2.842 4.160 ( 0.032 0.000 -1.995) 1.995 4.160 ( 0.032 0.000 1.995) 1.995 4.575 ( -0.489 -0.000 -3.963) 3.993 4.575 ( -0.489 -0.000 3.963) 3.993 4.678 ( -1.114 -0.000 -0.210) 1.133 4.678 ( -1.114 -0.000 0.210) 1.133 4.814 ( 0.386 0.000 -3.897) 3.916 4.814 ( 0.386 0.000 3.897) 3.916 4.927 ( 0.626 0.000 -2.656) 2.729 4.927 ( 0.626 0.000 2.656) 2.729 5.012 ( 1.586 0.000 -2.349) 2.834 5.012 ( 1.586 0.000 2.349) 2.834 5.139 ( -0.905 -0.000 -5.831) 5.901 5.139 ( -0.905 -0.000 5.831) 5.901 5.232 ( -2.006 -0.000 -5.185) 5.559 5.232 ( -2.006 -0.000 5.185) 5.559 5.820 ( 6.436 0.000 -0.406) 6.449 5.820 ( 6.436 0.000 0.406) 6.449 6.115 ( 3.972 0.000 -4.212) 5.790 6.115 ( 3.972 0.000 4.212) 5.790 6.164 ( -3.673 -0.000 -2.486) 4.435 6.164 ( -3.673 -0.000 2.486) 4.435 7.415 ( 1.444 0.000 -1.408) 2.017 7.415 ( 1.444 0.000 1.408) 2.017 7.706 ( 3.707 0.000 -3.513) 5.107 7.706 ( 3.707 0.000 3.513) 5.107 7.783 ( -2.515 -0.000 -0.502) 2.565 7.783 ( -2.515 -0.000 0.502) 2.565 8.134 ( -2.679 -0.000 -1.886) 3.276 8.134 ( -2.679 -0.000 1.886) 3.276 8.389 ( 8.945 0.000 -1.839) 9.132 8.389 ( 8.945 0.000 1.839) 9.132 8.634 ( 5.688 0.000 -2.025) 6.038 8.634 ( 5.688 0.000 2.025) 6.038 8.973 ( -6.114 -0.000 -0.573) 6.141 8.973 ( -6.114 -0.000 0.573) 6.141 9.117 ( 1.089 0.000 -0.455) 1.180 9.117 ( 1.089 0.000 0.455) 1.180 ======================= Grid point 178 (56/63) ======================= q-point: ( 0.38 0.25 -0.50) 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 6.24e-05 6.24e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.013 ( 10.025 -5.978 -9.642) 15.140 1.013 ( 10.025 -5.978 9.642) 15.140 1.206 ( 15.734 -3.104 -7.680) 17.781 1.206 ( 15.734 -3.104 7.680) 17.781 1.400 ( -7.616 -1.683 -8.887) 11.824 1.400 ( -7.616 -1.683 8.887) 11.824 1.604 ( 2.928 -1.566 -6.977) 7.727 1.604 ( 2.928 -1.566 6.977) 7.727 1.690 ( -0.062 -3.236 -6.120) 6.923 1.690 ( -0.062 -3.236 6.120) 6.923 1.806 ( 1.493 2.255 -4.506) 5.256 1.806 ( 1.493 2.255 4.506) 5.256 1.887 ( -0.404 -0.316 -1.720) 1.795 1.887 ( -0.404 -0.316 1.720) 1.795 1.925 ( -2.452 -1.181 -1.355) 3.041 1.925 ( -2.452 -1.181 1.355) 3.041 1.987 ( 6.157 -3.555 -4.274) 8.296 1.987 ( 6.157 -3.555 4.274) 8.296 2.076 ( 5.698 -5.260 -2.789) 8.241 2.076 ( 5.698 -5.260 2.789) 8.241 2.163 ( -0.342 -3.191 -3.207) 4.537 2.163 ( -0.342 -3.191 3.207) 4.537 2.265 ( -2.715 0.467 -4.298) 5.105 2.265 ( -2.715 0.467 4.298) 5.105 2.366 ( 0.748 4.573 -4.666) 6.576 2.366 ( 0.748 4.573 4.666) 6.576 2.534 ( -4.608 -0.951 -3.245) 5.716 2.534 ( -4.608 -0.951 3.245) 5.716 2.646 ( -6.265 0.550 -3.053) 6.991 2.646 ( -6.265 0.550 3.053) 6.991 2.763 ( 2.391 -0.308 -4.178) 4.823 2.763 ( 2.391 -0.308 4.178) 4.823 2.828 ( -2.477 -2.008 -1.818) 3.670 2.828 ( -2.477 -2.008 1.818) 3.670 2.965 ( -4.148 -0.727 -4.355) 6.058 2.965 ( -4.148 -0.727 4.355) 6.058 3.445 ( -0.721 0.297 -1.160) 1.398 3.445 ( -0.721 0.297 1.160) 1.398 3.810 ( 1.542 -0.317 -3.061) 3.443 3.810 ( 1.542 -0.317 3.061) 3.443 3.899 ( -2.510 -2.435 -0.778) 3.583 3.899 ( -2.510 -2.435 0.778) 3.583 3.995 ( 1.286 -4.179 -0.989) 4.482 3.995 ( 1.286 -4.179 0.989) 4.482 4.138 ( -1.084 -1.529 -2.787) 3.358 4.138 ( -1.084 -1.529 2.787) 3.358 4.187 ( -3.349 -5.425 -2.808) 6.966 4.187 ( -3.349 -5.425 2.808) 6.966 4.546 ( -1.153 1.817 -2.549) 3.336 4.546 ( -1.153 1.817 2.549) 3.336 4.734 ( 0.489 -5.488 -0.687) 5.553 4.734 ( 0.489 -5.488 0.687) 5.553 4.844 ( 1.637 -2.526 -2.560) 3.951 4.844 ( 1.637 -2.526 2.560) 3.951 4.961 ( -1.246 -3.129 -2.531) 4.214 4.961 ( -1.246 -3.129 2.531) 4.214 5.073 ( -0.618 -3.368 -5.933) 6.850 5.073 ( -0.618 -3.368 5.933) 6.850 5.158 ( 0.823 -3.594 -0.701) 3.753 5.158 ( 0.823 -3.594 0.701) 3.753 5.219 ( -0.585 -0.361 -2.984) 3.062 5.219 ( -0.585 -0.361 2.984) 3.062 5.857 ( 5.530 -0.535 -1.923) 5.879 5.857 ( 5.530 -0.535 1.923) 5.879 6.131 ( -4.555 -0.389 -2.895) 5.411 6.131 ( -4.555 -0.389 2.895) 5.411 6.198 ( 3.092 -3.854 -5.966) 7.746 6.198 ( 3.092 -3.854 5.966) 7.746 7.429 ( 1.039 -0.577 -1.044) 1.582 7.429 ( 1.039 -0.577 1.044) 1.582 7.720 ( 3.327 1.010 -3.492) 4.928 7.720 ( 3.327 1.010 3.492) 4.928 7.790 ( -2.287 -2.232 -1.323) 3.458 7.790 ( -2.287 -2.232 1.323) 3.458 8.108 ( -1.703 0.904 -2.557) 3.202 8.108 ( -1.703 0.904 2.557) 3.202 8.427 ( 7.409 1.508 -2.347) 7.917 8.427 ( 7.409 1.508 2.347) 7.917 8.659 ( 4.444 1.341 -1.872) 5.005 8.659 ( 4.444 1.341 1.872) 5.005 8.871 ( -3.590 4.723 -3.658) 6.970 8.871 ( -3.590 4.723 3.658) 6.970 9.168 ( -0.421 -3.105 -0.534) 3.178 9.168 ( -0.421 -3.105 0.534) 3.178 ======================= Grid point 180 (57/63) ======================= q-point: ( 0.50 0.25 -0.50) 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 6.24e-05 6.24e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.192 ( 8.055 -6.061 -7.033) 12.292 1.192 ( 8.055 -6.061 7.033) 12.292 1.362 ( 6.572 -5.625 -8.144) 11.881 1.362 ( 6.572 -5.625 8.144) 11.881 1.434 ( -2.031 -5.476 -7.444) 9.461 1.434 ( -2.031 -5.476 7.444) 9.461 1.625 ( -0.173 -0.043 -3.189) 3.194 1.625 ( -0.173 -0.043 3.189) 3.194 1.742 ( 1.031 0.552 -2.094) 2.398 1.742 ( 1.031 0.552 2.094) 2.398 1.794 ( -0.624 -0.900 -2.583) 2.806 1.794 ( -0.624 -0.900 2.583) 2.806 1.864 ( -5.505 0.504 -1.495) 5.726 1.864 ( -5.505 0.504 1.495) 5.726 1.885 ( -1.620 -1.552 -1.086) 2.493 1.885 ( -1.620 -1.552 1.086) 2.493 2.071 ( -0.105 5.889 -4.994) 7.722 2.071 ( -0.105 5.889 4.994) 7.722 2.155 ( 2.903 -1.929 -3.781) 5.143 2.155 ( 2.903 -1.929 3.781) 5.143 2.202 ( -0.085 -1.649 -1.903) 2.519 2.202 ( -0.085 -1.649 1.903) 2.519 2.275 ( 4.565 -0.421 -1.396) 4.792 2.275 ( 4.565 -0.421 1.396) 4.792 2.410 ( 3.924 -6.826 -4.435) 9.036 2.410 ( 3.924 -6.826 4.435) 9.036 2.512 ( -3.387 0.743 -1.272) 3.693 2.512 ( -3.387 0.743 1.272) 3.693 2.619 ( -2.043 -3.128 -4.146) 5.581 2.619 ( -2.043 -3.128 4.146) 5.581 2.767 ( 1.272 1.921 -4.111) 4.712 2.767 ( 1.272 1.921 4.111) 4.712 2.850 ( -3.669 -2.485 -2.745) 5.213 2.850 ( -3.669 -2.485 2.745) 5.213 2.999 ( -2.396 -5.662 -8.905) 10.821 2.999 ( -2.396 -5.662 8.905) 10.821 3.444 ( -1.039 -0.874 -1.795) 2.251 3.444 ( -1.039 -0.874 1.795) 2.251 3.868 ( 2.111 -3.443 -0.971) 4.154 3.868 ( 2.111 -3.443 0.971) 4.154 3.939 ( -3.052 -3.282 -0.261) 4.489 3.939 ( -3.052 -3.282 0.261) 4.489 4.092 ( 2.546 -2.384 -1.562) 3.822 4.092 ( 2.546 -2.384 1.562) 3.822 4.137 ( -0.216 -1.539 -2.532) 2.971 4.137 ( -0.216 -1.539 2.532) 2.971 4.270 ( -3.556 -4.875 -2.451) 6.512 4.270 ( -3.556 -4.875 2.451) 6.512 4.516 ( -1.229 0.238 -1.198) 1.732 4.516 ( -1.229 0.238 1.198) 1.732 4.842 ( 3.399 -3.848 -1.570) 5.369 4.842 ( 3.399 -3.848 1.570) 5.369 4.910 ( 1.270 -2.756 -2.849) 4.163 4.910 ( 1.270 -2.756 2.849) 4.163 4.995 ( -4.698 -1.865 -3.460) 6.125 4.995 ( -4.698 -1.865 3.460) 6.125 5.139 ( -0.424 -4.352 -2.023) 4.818 5.139 ( -0.424 -4.352 2.023) 4.818 5.202 ( 1.049 -2.502 -1.603) 3.151 5.202 ( 1.049 -2.502 1.603) 3.151 5.320 ( 0.006 -7.961 -0.598) 7.984 5.320 ( 0.006 -7.961 0.598) 7.984 5.921 ( 5.826 -2.127 -1.796) 6.457 5.921 ( 5.826 -2.127 1.796) 6.457 6.101 ( -5.649 -0.068 -1.635) 5.881 6.101 ( -5.649 -0.068 1.635) 5.881 6.283 ( 1.808 -3.006 -5.608) 6.615 6.283 ( 1.808 -3.006 5.608) 6.615 7.450 ( 0.376 -1.180 -0.520) 1.343 7.450 ( 0.376 -1.180 0.520) 1.343 7.707 ( 2.366 2.611 -4.062) 5.377 7.707 ( 2.366 2.611 4.062) 5.377 7.831 ( -1.987 -3.592 -2.455) 4.784 7.831 ( -1.987 -3.592 2.455) 4.784 8.088 ( -0.513 0.431 -4.013) 4.069 8.088 ( -0.513 0.431 4.013) 4.069 8.440 ( 5.167 1.004 -2.740) 5.934 8.440 ( 5.167 1.004 2.740) 5.934 8.622 ( 0.242 4.160 -3.124) 5.208 8.622 ( 0.242 4.160 3.124) 5.208 8.792 ( -0.351 2.268 -4.886) 5.398 8.792 ( -0.351 2.268 4.886) 5.398 9.211 ( -0.356 -1.857 -0.678) 2.008 9.211 ( -0.356 -1.857 0.678) 2.008 ======================= Grid point 182 (58/63) ======================= q-point: ( 0.62 0.25 -0.50) 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 6.24e-05 6.24e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.342 ( 4.962 -5.604 -5.728) 9.425 1.342 ( 4.962 -5.604 5.728) 9.425 1.458 ( -3.408 -0.651 -9.096) 9.735 1.458 ( -3.408 -0.651 9.096) 9.735 1.546 ( 6.353 -3.901 -3.840) 8.386 1.546 ( 6.353 -3.901 3.840) 8.386 1.623 ( -3.838 -1.546 -2.168) 4.671 1.623 ( -3.838 -1.546 2.168) 4.671 1.705 ( 0.213 -0.445 -2.489) 2.537 1.705 ( 0.213 -0.445 2.489) 2.537 1.805 ( -1.186 2.312 -3.159) 4.090 1.805 ( -1.186 2.312 3.159) 4.090 1.851 ( 1.451 1.106 -0.555) 1.907 1.851 ( 1.451 1.106 0.555) 1.907 1.895 ( -3.974 -0.292 -1.999) 4.458 1.895 ( -3.974 -0.292 1.999) 4.458 1.955 ( -0.404 0.510 -3.230) 3.295 1.955 ( -0.404 0.510 3.230) 3.295 2.155 ( 1.145 1.460 -2.266) 2.928 2.155 ( 1.145 1.460 2.266) 2.928 2.226 ( 0.890 -0.020 -3.549) 3.658 2.226 ( 0.890 -0.020 3.549) 3.658 2.363 ( 2.110 -1.821 -3.243) 4.276 2.363 ( 2.110 -1.821 3.243) 4.276 2.397 ( -2.539 -0.267 -4.303) 5.003 2.397 ( -2.539 -0.267 4.303) 5.003 2.561 ( 0.133 -2.322 -3.544) 4.239 2.561 ( 0.133 -2.322 3.544) 4.239 2.671 ( 1.840 2.299 -3.333) 4.447 2.671 ( 1.840 2.299 3.333) 4.447 2.737 ( 0.248 -0.167 -0.127) 0.325 2.737 ( 0.248 -0.167 0.127) 0.325 2.898 ( -1.889 -4.627 -2.916) 5.786 2.898 ( -1.889 -4.627 2.916) 5.786 3.121 ( 0.309 -6.480 -9.178) 11.240 3.121 ( 0.309 -6.480 9.178) 11.240 3.465 ( -1.186 -2.054 -1.466) 2.788 3.465 ( -1.186 -2.054 1.466) 2.788 3.917 ( 0.208 -0.209 -2.151) 2.171 3.917 ( 0.208 -0.209 2.151) 2.171 3.985 ( -0.862 -3.248 -0.747) 3.442 3.985 ( -0.862 -3.248 0.747) 3.442 4.097 ( 0.315 -0.014 -2.143) 2.166 4.097 ( 0.315 -0.014 2.143) 2.166 4.205 ( 1.200 -2.025 -3.254) 4.016 4.205 ( 1.200 -2.025 3.254) 4.016 4.328 ( -1.096 -3.422 -1.428) 3.866 4.328 ( -1.096 -3.422 1.428) 3.866 4.521 ( -0.644 -1.171 -0.412) 1.398 4.521 ( -0.644 -1.171 0.412) 1.398 4.908 ( 1.152 -0.813 -2.393) 2.777 4.908 ( 1.152 -0.813 2.393) 2.777 4.953 ( 1.238 -1.233 -1.742) 2.468 4.953 ( 1.238 -1.233 1.742) 2.468 4.999 ( -2.446 -1.820 -1.054) 3.225 4.999 ( -2.446 -1.820 1.054) 3.225 5.149 ( 0.154 1.072 -0.671) 1.274 5.149 ( 0.154 1.072 0.671) 1.274 5.344 ( 0.601 -8.250 -0.572) 8.292 5.344 ( 0.601 -8.250 0.572) 8.292 5.436 ( -0.666 -4.010 -0.520) 4.098 5.436 ( -0.666 -4.010 0.520) 4.098 5.983 ( 4.995 0.911 -0.331) 5.088 5.983 ( 4.995 0.911 0.331) 5.088 6.076 ( -5.267 -2.369 -1.108) 5.881 6.076 ( -5.267 -2.369 1.108) 5.881 6.330 ( 0.929 -1.126 -3.413) 3.712 6.330 ( 0.929 -1.126 3.413) 3.712 7.478 ( -0.163 -1.700 -0.099) 1.711 7.478 ( -0.163 -1.700 0.099) 1.711 7.653 ( 0.877 4.037 -3.730) 5.566 7.653 ( 0.877 4.037 3.730) 5.566 7.898 ( -0.681 -4.390 -4.434) 6.277 7.898 ( -0.681 -4.390 4.434) 6.277 8.079 ( -0.133 0.525 -4.935) 4.965 8.079 ( -0.133 0.525 4.935) 4.965 8.460 ( 4.775 0.723 -3.410) 5.912 8.460 ( 4.775 0.723 3.410) 5.912 8.528 ( -3.750 3.690 -2.868) 5.992 8.528 ( -3.750 3.690 2.868) 5.992 8.763 ( 0.561 1.243 -2.954) 3.253 8.763 ( 0.561 1.243 2.954) 3.253 9.235 ( -0.048 -0.795 -0.514) 0.948 9.235 ( -0.048 -0.795 0.514) 0.948 ======================= Grid point 184 (59/63) ======================= q-point: (-0.25 0.25 -0.50) 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 6.24e-05 6.24e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.332 ( 0.000 9.803 -7.547) 12.371 1.332 ( 0.000 9.803 7.547) 12.371 1.452 ( -0.000 -1.584 -4.832) 5.085 1.452 ( -0.000 -1.584 4.832) 5.085 1.595 ( 0.000 0.064 -2.957) 2.958 1.595 ( 0.000 0.064 2.957) 2.958 1.611 ( 0.000 5.551 -1.349) 5.712 1.611 ( 0.000 5.551 1.349) 5.712 1.723 ( -0.000 -2.910 -3.410) 4.482 1.723 ( -0.000 -2.910 3.410) 4.482 1.782 ( -0.000 -4.344 -2.435) 4.980 1.782 ( -0.000 -4.344 2.435) 4.980 1.873 ( -0.000 -1.451 -1.866) 2.364 1.873 ( -0.000 -1.451 1.866) 2.364 1.947 ( -0.000 -4.748 -0.470) 4.771 1.947 ( -0.000 -4.748 0.470) 4.771 1.949 ( -0.000 -0.652 -1.155) 1.327 1.949 ( -0.000 -0.652 1.155) 1.327 2.169 ( 0.000 5.330 -2.100) 5.729 2.169 ( 0.000 5.330 2.100) 5.729 2.172 ( -0.000 -1.980 -2.313) 3.044 2.172 ( -0.000 -1.980 2.313) 3.044 2.328 ( 0.000 2.349 -1.800) 2.959 2.328 ( 0.000 2.349 1.800) 2.959 2.481 ( -0.000 -4.382 -4.470) 6.260 2.481 ( -0.000 -4.382 4.470) 6.260 2.587 ( 0.000 5.870 -3.614) 6.893 2.587 ( 0.000 5.870 3.614) 6.893 2.601 ( -0.000 -2.283 -2.591) 3.454 2.601 ( -0.000 -2.283 2.591) 3.454 2.713 ( 0.000 2.893 -2.681) 3.944 2.713 ( 0.000 2.893 2.681) 3.944 2.973 ( -0.000 -3.289 -1.807) 3.753 2.973 ( -0.000 -3.289 1.807) 3.753 3.182 ( 0.000 0.740 -4.068) 4.135 3.182 ( 0.000 0.740 4.068) 4.135 3.499 ( -0.000 -1.530 -0.718) 1.691 3.499 ( -0.000 -1.530 0.718) 1.691 3.911 ( 0.000 0.298 -2.096) 2.117 3.911 ( 0.000 0.298 2.096) 2.117 4.027 ( -0.000 -0.955 -1.237) 1.563 4.027 ( -0.000 -0.955 1.237) 1.563 4.106 ( -0.000 -0.549 -2.805) 2.858 4.106 ( -0.000 -0.549 2.805) 2.858 4.206 ( 0.000 1.826 -3.074) 3.576 4.206 ( 0.000 1.826 3.074) 3.576 4.388 ( -0.000 -2.941 -2.953) 4.168 4.388 ( -0.000 -2.941 2.953) 4.168 4.542 ( -0.000 -1.000 -0.164) 1.013 4.542 ( -0.000 -1.000 0.164) 1.013 4.884 ( 0.000 2.924 -1.902) 3.488 4.884 ( 0.000 2.924 1.902) 3.488 4.973 ( -0.000 -0.082 -0.199) 0.216 4.973 ( -0.000 -0.082 0.199) 0.216 5.033 ( -0.000 -2.154 -1.987) 2.930 5.033 ( -0.000 -2.154 1.987) 2.930 5.134 ( 0.000 0.279 -0.085) 0.291 5.134 ( 0.000 0.279 0.085) 0.291 5.452 ( 0.000 1.964 -0.449) 2.015 5.452 ( 0.000 1.964 0.449) 2.015 5.453 ( -0.000 -2.420 -1.302) 2.748 5.453 ( -0.000 -2.420 1.302) 2.748 5.935 ( 0.000 4.570 -1.134) 4.708 5.935 ( 0.000 4.570 1.134) 4.708 6.127 ( -0.000 -3.259 -2.245) 3.957 6.127 ( -0.000 -3.259 2.245) 3.957 6.342 ( -0.000 -0.011 -1.082) 1.082 6.342 ( -0.000 -0.011 1.082) 1.082 7.507 ( -0.000 -0.968 -0.897) 1.320 7.507 ( -0.000 -0.968 0.897) 1.320 7.582 ( 0.000 3.007 -2.393) 3.843 7.582 ( 0.000 3.007 2.393) 3.843 7.979 ( -0.000 -4.120 -6.999) 8.122 7.979 ( -0.000 -4.120 6.999) 8.122 8.054 ( 0.000 2.295 -5.308) 5.783 8.054 ( 0.000 2.295 5.308) 5.783 8.409 ( 0.000 4.821 -2.592) 5.474 8.409 ( 0.000 4.821 2.592) 5.474 8.507 ( -0.000 -1.144 -3.729) 3.901 8.507 ( -0.000 -1.144 3.729) 3.901 8.752 ( -0.000 -0.092 -0.386) 0.397 8.752 ( -0.000 -0.092 0.386) 0.397 9.243 ( -0.000 -0.173 -0.467) 0.498 9.243 ( -0.000 -0.173 0.467) 0.498 ======================= Grid point 194 (60/63) ======================= q-point: ( 0.38 0.38 -0.50) 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 6.24e-05 6.24e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.020 ( 11.133 0.000 -10.649) 15.406 1.020 ( 11.133 0.000 10.649) 15.406 1.274 ( 8.476 0.000 -10.216) 13.275 1.274 ( 8.476 0.000 10.216) 13.275 1.342 ( -3.298 -0.000 -9.832) 10.370 1.342 ( -3.298 -0.000 9.832) 10.370 1.575 ( -4.394 -0.000 -15.459) 16.071 1.575 ( -4.394 -0.000 15.459) 16.071 1.683 ( 6.723 0.000 -1.212) 6.831 1.683 ( 6.723 0.000 1.212) 6.831 1.858 ( 1.510 0.000 -6.011) 6.198 1.858 ( 1.510 0.000 6.011) 6.198 1.881 ( 0.722 0.000 -3.250) 3.329 1.881 ( 0.722 0.000 3.250) 3.329 1.925 ( 1.374 0.000 -2.098) 2.508 1.925 ( 1.374 0.000 2.098) 2.508 1.989 ( -0.173 -0.000 -0.183) 0.252 1.989 ( -0.173 -0.000 0.183) 0.252 2.026 ( 9.570 0.000 -12.459) 15.711 2.026 ( 9.570 0.000 12.459) 15.711 2.132 ( 0.282 0.000 -1.570) 1.595 2.132 ( 0.282 0.000 1.570) 1.595 2.241 ( -3.618 -0.000 -6.440) 7.387 2.241 ( -3.618 -0.000 6.440) 7.387 2.396 ( -6.325 -0.000 -7.161) 9.555 2.396 ( -6.325 -0.000 7.161) 9.555 2.503 ( -3.201 -0.000 -1.288) 3.450 2.503 ( -3.201 -0.000 1.288) 3.450 2.608 ( -4.618 -0.000 -4.408) 6.384 2.608 ( -4.618 -0.000 4.408) 6.384 2.772 ( 1.605 0.000 -5.264) 5.503 2.772 ( 1.605 0.000 5.264) 5.503 2.815 ( 1.144 0.000 -0.065) 1.146 2.815 ( 1.144 0.000 0.065) 1.146 2.930 ( -4.651 -0.000 -3.569) 5.862 2.930 ( -4.651 -0.000 3.569) 5.862 3.445 ( -0.663 -0.000 -0.730) 0.986 3.445 ( -0.663 -0.000 0.730) 0.986 3.821 ( -0.245 -0.000 -3.777) 3.785 3.821 ( -0.245 -0.000 3.777) 3.785 3.879 ( -1.465 -0.000 -0.758) 1.649 3.879 ( -1.465 -0.000 0.758) 1.649 3.930 ( -1.574 -0.000 -1.772) 2.370 3.930 ( -1.574 -0.000 1.772) 2.370 4.069 ( -0.088 -0.000 -1.210) 1.214 4.069 ( -0.088 -0.000 1.210) 1.214 4.160 ( -0.075 -0.000 -0.392) 0.399 4.160 ( -0.075 -0.000 0.392) 0.399 4.568 ( -0.453 -0.000 -3.333) 3.364 4.568 ( -0.453 -0.000 3.333) 3.364 4.664 ( -0.870 -0.000 -1.699) 1.909 4.664 ( -0.870 -0.000 1.699) 1.909 4.824 ( 1.159 0.000 -4.643) 4.785 4.824 ( 1.159 0.000 4.643) 4.785 4.937 ( 0.344 0.000 -4.212) 4.226 4.937 ( 0.344 0.000 4.212) 4.226 5.037 ( 2.345 0.000 -4.611) 5.172 5.037 ( 2.345 0.000 4.611) 5.172 5.122 ( -1.653 -0.000 -2.450) 2.955 5.122 ( -1.653 -0.000 2.450) 2.955 5.218 ( -0.472 -0.000 -4.511) 4.536 5.218 ( -0.472 -0.000 4.511) 4.536 5.882 ( 3.433 0.000 -2.320) 4.143 5.882 ( 3.433 0.000 2.320) 4.143 6.099 ( -3.670 -0.000 -2.521) 4.453 6.099 ( -3.670 -0.000 2.521) 4.453 6.180 ( 3.185 0.000 -5.351) 6.227 6.180 ( 3.185 0.000 5.351) 6.227 7.430 ( 0.832 0.000 -0.969) 1.277 7.430 ( 0.832 0.000 0.969) 1.277 7.751 ( 1.419 0.000 -1.616) 2.151 7.751 ( 1.419 0.000 1.616) 2.151 7.755 ( -0.322 -0.000 -1.502) 1.536 7.755 ( -0.322 -0.000 1.502) 1.536 8.106 ( -1.487 -0.000 -1.818) 2.349 8.106 ( -1.487 -0.000 1.818) 2.349 8.490 ( 6.095 0.000 -1.945) 6.397 8.490 ( 6.095 0.000 1.945) 6.397 8.704 ( 5.040 0.000 -2.681) 5.709 8.704 ( 5.040 0.000 2.681) 5.709 8.891 ( -6.201 -0.000 -1.069) 6.292 8.891 ( -6.201 -0.000 1.069) 6.292 9.131 ( 0.893 0.000 -0.771) 1.180 9.131 ( 0.893 0.000 0.771) 1.180 ======================= Grid point 196 (61/63) ======================= q-point: ( 0.50 0.38 -0.50) 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 6.24e-05 6.24e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.143 ( 9.963 -4.986 -9.248) 14.479 1.143 ( 9.963 -4.986 9.248) 14.479 1.274 ( -8.530 -2.325 -6.477) 10.960 1.274 ( -8.530 -2.325 6.477) 10.960 1.397 ( 9.611 -2.033 -4.683) 10.883 1.397 ( 9.611 -2.033 4.683) 10.883 1.571 ( -5.538 -2.804 -13.784) 15.117 1.571 ( -5.538 -2.804 13.784) 15.117 1.745 ( 5.792 -1.469 -1.401) 6.137 1.745 ( 5.792 -1.469 1.401) 6.137 1.818 ( -0.070 2.268 -3.624) 4.276 1.818 ( -0.070 2.268 3.624) 4.276 1.861 ( -2.546 2.129 -3.572) 4.876 1.861 ( -2.546 2.129 3.572) 4.876 1.878 ( -2.912 2.576 -3.721) 5.382 1.878 ( -2.912 2.576 3.721) 5.382 2.063 ( 3.036 -5.835 -5.096) 8.320 2.063 ( 3.036 -5.835 5.096) 8.320 2.148 ( -0.024 -0.739 -5.840) 5.886 2.148 ( -0.024 -0.739 5.840) 5.886 2.187 ( 6.979 -2.656 -4.520) 8.729 2.187 ( 6.979 -2.656 4.520) 8.729 2.253 ( 3.298 -5.111 -4.891) 7.806 2.253 ( 3.298 -5.111 4.891) 7.806 2.356 ( -5.161 -0.999 -3.651) 6.401 2.356 ( -5.161 -0.999 3.651) 6.401 2.473 ( -2.550 -0.720 -2.639) 3.739 2.473 ( -2.550 -0.720 2.639) 3.739 2.563 ( -4.966 1.740 -1.965) 5.617 2.563 ( -4.966 1.740 1.965) 5.617 2.785 ( 0.929 -0.479 -5.111) 5.217 2.785 ( 0.929 -0.479 5.111) 5.217 2.820 ( 0.511 0.284 -2.111) 2.190 2.820 ( 0.511 0.284 2.111) 2.190 2.918 ( -2.555 -1.612 -7.917) 8.474 2.918 ( -2.555 -1.612 7.917) 8.474 3.438 ( -0.362 0.309 -0.941) 1.054 3.438 ( -0.362 0.309 0.941) 1.054 3.832 ( 1.725 -1.551 -2.611) 3.493 3.832 ( 1.725 -1.551 2.611) 3.493 3.867 ( -2.224 -1.581 -1.541) 3.133 3.867 ( -2.224 -1.581 1.541) 3.133 4.006 ( 0.461 -6.402 -0.601) 6.447 4.006 ( 0.461 -6.402 0.601) 6.447 4.115 ( -1.307 -2.614 -2.826) 4.065 4.115 ( -1.307 -2.614 2.826) 4.065 4.169 ( -0.315 -2.180 -1.149) 2.484 4.169 ( -0.315 -2.180 1.149) 2.484 4.535 ( -0.459 2.189 -2.016) 3.011 4.535 ( -0.459 2.189 2.016) 3.011 4.737 ( 0.005 -7.199 -2.030) 7.480 4.737 ( 0.005 -7.199 2.030) 7.480 4.871 ( 1.933 -3.048 -3.307) 4.895 4.871 ( 1.933 -3.048 3.307) 4.895 4.943 ( -1.445 -0.610 -4.301) 4.578 4.943 ( -1.445 -0.610 4.301) 4.578 5.068 ( -0.133 -1.653 -6.062) 6.285 5.068 ( -0.133 -1.653 6.062) 6.285 5.170 ( 0.709 -6.049 -1.304) 6.229 5.170 ( 0.709 -6.049 1.304) 6.229 5.212 ( -0.451 0.143 -3.088) 3.124 5.212 ( -0.451 0.143 3.088) 3.124 5.913 ( 2.839 -1.550 -2.752) 4.247 5.913 ( 2.839 -1.550 2.752) 4.247 6.076 ( -2.996 0.355 -2.351) 3.825 6.076 ( -2.996 0.355 2.351) 3.825 6.231 ( 1.472 -3.186 -6.045) 6.989 6.231 ( 1.472 -3.186 6.045) 6.989 7.438 ( 0.385 -0.436 -0.735) 0.937 7.438 ( 0.385 -0.436 0.735) 0.937 7.754 ( 1.607 0.625 -2.751) 3.247 7.754 ( 1.607 0.625 2.751) 3.247 7.767 ( -1.137 -1.555 -1.324) 2.337 7.767 ( -1.137 -1.555 1.324) 2.337 8.093 ( -0.585 0.504 -2.507) 2.623 8.093 ( -0.585 0.504 2.507) 2.623 8.499 ( 3.175 1.955 -1.881) 4.176 8.499 ( 3.175 1.955 1.881) 4.176 8.703 ( 2.141 3.209 -4.048) 5.591 8.703 ( 2.141 3.209 4.048) 5.591 8.828 ( -2.348 2.158 -4.720) 5.696 8.828 ( -2.348 2.158 4.720) 5.696 9.166 ( -0.011 -2.531 -0.690) 2.623 9.166 ( -0.011 -2.531 0.690) 2.623 ======================= Grid point 198 (62/63) ======================= q-point: ( 0.62 0.38 -0.50) 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 6.24e-05 6.24e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.267 ( -0.000 -3.557 -7.709) 8.490 1.267 ( -0.000 -3.557 7.709) 8.490 1.338 ( -0.000 -8.277 -9.163) 12.347 1.338 ( -0.000 -8.277 9.163) 12.347 1.496 ( -0.000 -4.292 -5.035) 6.616 1.496 ( -0.000 -4.292 5.035) 6.616 1.592 ( -0.000 -1.137 -6.839) 6.933 1.592 ( -0.000 -1.137 6.839) 6.933 1.761 ( 0.000 4.692 -4.452) 6.468 1.761 ( 0.000 4.692 4.452) 6.468 1.789 ( -0.000 -0.573 -1.744) 1.836 1.789 ( -0.000 -0.573 1.744) 1.836 1.815 ( -0.000 -1.899 -3.606) 4.075 1.815 ( -0.000 -1.899 3.606) 4.075 1.879 ( -0.000 -2.379 -0.536) 2.439 1.879 ( -0.000 -2.379 0.536) 2.439 2.068 ( 0.000 8.316 -4.453) 9.433 2.068 ( 0.000 8.316 4.453) 9.433 2.182 ( -0.000 -4.719 -4.628) 6.610 2.182 ( -0.000 -4.719 4.628) 6.610 2.195 ( 0.000 1.204 -1.966) 2.305 2.195 ( 0.000 1.204 1.966) 2.305 2.317 ( -0.000 -1.162 -2.527) 2.781 2.317 ( -0.000 -1.162 2.527) 2.781 2.414 ( -0.000 -0.906 -3.427) 3.545 2.414 ( -0.000 -0.906 3.427) 3.545 2.515 ( -0.000 -1.464 -3.126) 3.452 2.515 ( -0.000 -1.464 3.126) 3.452 2.594 ( -0.000 -9.332 -7.893) 12.222 2.594 ( -0.000 -9.332 7.893) 12.222 2.776 ( 0.000 2.310 -4.878) 5.397 2.776 ( 0.000 2.310 4.878) 5.397 2.824 ( -0.000 -1.647 -3.151) 3.555 2.824 ( -0.000 -1.647 3.151) 3.555 2.982 ( -0.000 -6.366 -11.053) 12.755 2.982 ( -0.000 -6.366 11.053) 12.755 3.436 ( -0.000 -0.523 -1.078) 1.198 3.436 ( -0.000 -0.523 1.078) 1.198 3.893 ( -0.000 -2.718 -1.247) 2.991 3.893 ( -0.000 -2.718 1.247) 2.991 3.907 ( -0.000 -3.852 -1.201) 4.035 3.907 ( -0.000 -3.852 1.201) 4.035 4.112 ( 0.000 1.175 -3.607) 3.793 4.112 ( 0.000 1.175 3.607) 3.793 4.135 ( -0.000 -5.871 -2.804) 6.506 4.135 ( -0.000 -5.871 2.804) 6.506 4.245 ( -0.000 -4.732 -1.678) 5.021 4.245 ( -0.000 -4.732 1.678) 5.021 4.508 ( 0.000 0.298 -0.963) 1.008 4.508 ( 0.000 0.298 0.963) 1.008 4.869 ( -0.000 -4.851 -1.228) 5.004 4.869 ( -0.000 -4.851 1.228) 5.004 4.939 ( -0.000 -2.944 -2.049) 3.587 4.939 ( -0.000 -2.944 2.049) 3.587 4.940 ( -0.000 -0.582 -3.363) 3.413 4.940 ( -0.000 -0.582 3.363) 3.413 5.137 ( -0.000 -4.662 -1.915) 5.040 5.137 ( -0.000 -4.662 1.915) 5.040 5.210 ( -0.000 -2.222 -1.838) 2.884 5.210 ( -0.000 -2.222 1.838) 2.884 5.319 ( -0.000 -7.835 -0.750) 7.870 5.319 ( -0.000 -7.835 0.750) 7.870 5.976 ( -0.000 -3.689 -2.359) 4.379 5.976 ( -0.000 -3.689 2.359) 4.379 6.046 ( 0.000 1.540 -1.746) 2.329 6.046 ( 0.000 1.540 1.746) 2.329 6.296 ( -0.000 -2.813 -5.370) 6.062 6.296 ( -0.000 -2.813 5.370) 6.062 7.452 ( -0.000 -0.992 -0.483) 1.104 7.452 ( -0.000 -0.992 0.483) 1.104 7.723 ( 0.000 2.911 -4.334) 5.221 7.723 ( 0.000 2.911 4.334) 5.221 7.817 ( -0.000 -3.758 -2.310) 4.411 7.817 ( -0.000 -3.758 2.310) 4.411 8.084 ( 0.000 0.233 -3.924) 3.931 8.084 ( 0.000 0.233 3.924) 3.931 8.478 ( 0.000 0.871 -1.434) 1.678 8.478 ( 0.000 0.871 1.434) 1.678 8.619 ( 0.000 5.620 -4.977) 7.506 8.619 ( 0.000 5.620 4.977) 7.506 8.791 ( 0.000 1.505 -5.044) 5.264 8.791 ( 0.000 1.505 5.044) 5.264 9.209 ( -0.000 -1.916 -0.544) 1.991 9.209 ( -0.000 -1.916 0.544) 1.991 ======================= Grid point 216 (63/63) ======================= q-point: (-0.50 -0.50 -0.50) 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 6.24e-05 6.24e-05 1.97e-04 1.97e-04 1.97e-04 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.135 ( 0.000 0.000 -10.091) 10.091 1.135 ( -0.000 -0.000 10.091) 10.091 1.213 ( -0.000 -0.000 -3.384) 3.384 1.213 ( 0.000 0.000 3.384) 3.384 1.421 ( 0.000 0.000 -0.689) 0.689 1.421 ( 0.000 0.000 0.689) 0.689 1.513 ( 0.000 0.000 -18.795) 18.795 1.513 ( 0.000 0.000 18.795) 18.795 1.747 ( 0.000 0.000 -2.010) 2.010 1.747 ( 0.000 0.000 2.010) 2.010 1.858 ( 0.000 0.000 -4.252) 4.252 1.858 ( 0.000 0.000 4.252) 4.252 1.897 ( -0.000 -0.000 -3.066) 3.066 1.897 ( -0.000 -0.000 3.066) 3.066 1.899 ( 0.000 0.000 -3.775) 3.775 1.899 ( 0.000 0.000 3.775) 3.775 1.985 ( 0.000 0.000 -1.856) 1.856 1.985 ( 0.000 0.000 1.856) 1.856 2.132 ( 0.000 0.000 -1.586) 1.586 2.132 ( 0.000 0.000 1.586) 1.586 2.199 ( 0.000 0.000 -13.159) 13.159 2.199 ( 0.000 0.000 13.159) 13.159 2.232 ( -0.000 -0.000 -7.822) 7.822 2.232 ( -0.000 -0.000 7.822) 7.822 2.240 ( 0.000 0.000 -5.191) 5.191 2.240 ( 0.000 0.000 5.191) 5.191 2.498 ( 0.000 0.000 -7.566) 7.566 2.498 ( -0.000 -0.000 7.566) 7.566 2.574 ( 0.000 0.000 -0.175) 0.175 2.574 ( 0.000 0.000 0.175) 0.175 2.783 ( 0.000 0.000 -5.577) 5.577 2.783 ( 0.000 0.000 5.577) 5.577 2.832 ( 0.000 0.000 -3.949) 3.949 2.832 ( 0.000 0.000 3.949) 3.949 2.890 ( 0.000 0.000 -7.713) 7.713 2.890 ( -0.000 -0.000 7.713) 7.713 3.440 ( 0.000 0.000 -1.434) 1.434 3.440 ( 0.000 0.000 1.434) 1.434 3.820 ( 0.000 0.000 -3.827) 3.827 3.820 ( 0.000 0.000 3.827) 3.827 3.866 ( 0.000 0.000 -0.186) 0.186 3.866 ( 0.000 0.000 0.186) 0.186 3.920 ( 0.000 0.000 -2.002) 2.002 3.920 ( 0.000 0.000 2.002) 2.002 4.070 ( 0.000 0.000 -1.659) 1.659 4.070 ( 0.000 0.000 1.659) 1.659 4.159 ( 0.000 0.000 -0.172) 0.172 4.159 ( 0.000 0.000 0.172) 0.172 4.565 ( 0.000 0.000 -3.016) 3.016 4.565 ( 0.000 0.000 3.016) 3.016 4.658 ( 0.000 0.000 -2.177) 2.177 4.658 ( 0.000 0.000 2.177) 2.177 4.834 ( 0.000 0.000 -4.426) 4.426 4.834 ( 0.000 0.000 4.426) 4.426 4.937 ( 0.000 0.000 -5.459) 5.459 4.937 ( 0.000 0.000 5.459) 5.459 5.060 ( 0.000 0.000 -7.724) 7.724 5.060 ( -0.000 -0.000 7.724) 7.724 5.105 ( 0.000 0.000 -1.523) 1.523 5.105 ( -0.000 -0.000 1.523) 1.523 5.216 ( 0.000 0.000 -4.256) 4.256 5.216 ( 0.000 0.000 4.256) 4.256 5.906 ( 0.000 0.000 -3.569) 3.569 5.906 ( 0.000 0.000 3.569) 3.569 6.071 ( 0.000 0.000 -2.510) 2.510 6.071 ( 0.000 0.000 2.510) 2.510 6.202 ( 0.000 0.000 -5.744) 5.744 6.202 ( 0.000 0.000 5.744) 5.744 7.436 ( 0.000 0.000 -0.711) 0.711 7.436 ( 0.000 0.000 0.711) 0.711 7.741 ( 0.000 0.000 -0.179) 0.179 7.741 ( 0.000 0.000 0.179) 0.179 7.772 ( 0.000 0.000 -2.812) 2.812 7.772 ( 0.000 0.000 2.812) 2.812 8.096 ( 0.000 0.000 -1.844) 1.844 8.096 ( 0.000 0.000 1.844) 1.844 8.532 ( -0.000 -0.000 -2.522) 2.522 8.532 ( 0.000 0.000 2.522) 2.522 8.749 ( -0.000 -0.000 -4.218) 4.218 8.749 ( 0.000 0.000 4.218) 4.218 8.837 ( -0.000 -0.000 -2.102) 2.102 8.837 ( 0.000 0.000 2.102) 2.102 9.137 ( 0.000 0.000 -0.888) 0.888 9.137 ( 0.000 0.000 0.888) 0.888 =================== 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 3/21504 10.0 217.861 202.980 186.045 0.000 0.000 0.000 3/21504 20.0 39.486 44.142 42.279 0.000 0.000 0.000 3/21504 30.0 18.390 20.904 19.735 0.000 0.000 0.000 3/21504 40.0 11.359 12.889 12.008 0.000 0.000 0.000 3/21504 50.0 8.044 9.101 8.383 0.000 0.000 0.000 3/21504 60.0 6.174 6.972 6.365 0.000 0.000 0.000 3/21504 70.0 4.993 5.630 5.109 0.000 0.000 0.000 3/21504 80.0 4.187 4.716 4.260 0.000 0.000 0.000 3/21504 90.0 3.605 4.056 3.653 0.000 0.000 0.000 3/21504 100.0 3.166 3.559 3.198 0.000 0.000 0.000 3/21504 110.0 2.823 3.172 2.846 0.000 0.000 0.000 3/21504 120.0 2.549 2.862 2.564 0.000 0.000 0.000 3/21504 130.0 2.324 2.608 2.335 0.000 0.000 0.000 3/21504 140.0 2.137 2.396 2.144 0.000 0.000 0.000 3/21504 150.0 1.978 2.217 1.983 0.000 0.000 0.000 3/21504 160.0 1.842 2.064 1.845 0.000 0.000 0.000 3/21504 170.0 1.723 1.930 1.725 0.000 0.000 0.000 3/21504 180.0 1.620 1.814 1.620 0.000 0.000 0.000 3/21504 190.0 1.528 1.711 1.528 0.000 0.000 0.000 3/21504 200.0 1.447 1.619 1.445 0.000 0.000 0.000 3/21504 210.0 1.373 1.537 1.372 0.000 0.000 0.000 3/21504 220.0 1.307 1.463 1.306 0.000 0.000 0.000 3/21504 230.0 1.248 1.396 1.245 0.000 0.000 0.000 3/21504 240.0 1.193 1.334 1.191 0.000 0.000 0.000 3/21504 250.0 1.143 1.278 1.141 0.000 0.000 0.000 3/21504 260.0 1.098 1.227 1.095 0.000 0.000 0.000 3/21504 270.0 1.055 1.180 1.053 0.000 0.000 0.000 3/21504 280.0 1.016 1.136 1.013 0.000 0.000 0.000 3/21504 290.0 0.980 1.096 0.977 0.000 0.000 0.000 3/21504 300.0 0.946 1.058 0.943 0.000 0.000 0.000 3/21504 310.0 0.915 1.023 0.912 0.000 0.000 0.000 3/21504 320.0 0.886 0.990 0.883 0.000 0.000 0.000 3/21504 330.0 0.858 0.959 0.855 0.000 0.000 0.000 3/21504 340.0 0.832 0.930 0.829 0.000 0.000 0.000 3/21504 350.0 0.808 0.903 0.805 0.000 0.000 0.000 3/21504 360.0 0.785 0.877 0.782 0.000 0.000 0.000 3/21504 370.0 0.763 0.853 0.761 0.000 0.000 0.000 3/21504 380.0 0.743 0.830 0.740 0.000 0.000 0.000 3/21504 390.0 0.724 0.808 0.721 0.000 0.000 0.000 3/21504 400.0 0.705 0.788 0.702 0.000 0.000 0.000 3/21504 410.0 0.688 0.768 0.685 0.000 0.000 0.000 3/21504 420.0 0.671 0.750 0.668 0.000 0.000 0.000 3/21504 430.0 0.655 0.732 0.652 0.000 0.000 0.000 3/21504 440.0 0.640 0.715 0.637 0.000 0.000 0.000 3/21504 450.0 0.626 0.699 0.623 0.000 0.000 0.000 3/21504 460.0 0.612 0.683 0.609 0.000 0.000 0.000 3/21504 470.0 0.599 0.669 0.596 0.000 0.000 0.000 3/21504 480.0 0.586 0.655 0.584 0.000 0.000 0.000 3/21504 490.0 0.574 0.641 0.572 0.000 0.000 0.000 3/21504 500.0 0.562 0.628 0.560 0.000 0.000 0.000 3/21504 510.0 0.551 0.616 0.549 0.000 0.000 0.000 3/21504 520.0 0.541 0.604 0.538 0.000 0.000 0.000 3/21504 530.0 0.530 0.592 0.528 0.000 0.000 0.000 3/21504 540.0 0.520 0.581 0.518 0.000 0.000 0.000 3/21504 550.0 0.511 0.570 0.508 0.000 0.000 0.000 3/21504 560.0 0.502 0.560 0.499 0.000 0.000 0.000 3/21504 570.0 0.493 0.550 0.490 0.000 0.000 0.000 3/21504 580.0 0.484 0.541 0.482 0.000 0.000 0.000 3/21504 590.0 0.476 0.531 0.474 0.000 0.000 0.000 3/21504 600.0 0.468 0.523 0.466 0.000 0.000 0.000 3/21504 610.0 0.460 0.514 0.458 0.000 0.000 0.000 3/21504 620.0 0.453 0.506 0.451 0.000 0.000 0.000 3/21504 630.0 0.446 0.497 0.443 0.000 0.000 0.000 3/21504 640.0 0.438 0.490 0.436 0.000 0.000 0.000 3/21504 650.0 0.432 0.482 0.430 0.000 0.000 0.000 3/21504 660.0 0.425 0.475 0.423 0.000 0.000 0.000 3/21504 670.0 0.419 0.468 0.417 0.000 0.000 0.000 3/21504 680.0 0.413 0.461 0.411 0.000 0.000 0.000 3/21504 690.0 0.407 0.454 0.405 0.000 0.000 0.000 3/21504 700.0 0.401 0.447 0.399 0.000 0.000 0.000 3/21504 710.0 0.395 0.441 0.393 0.000 0.000 0.000 3/21504 720.0 0.390 0.435 0.388 0.000 0.000 0.000 3/21504 730.0 0.384 0.429 0.382 0.000 0.000 0.000 3/21504 740.0 0.379 0.423 0.377 0.000 0.000 0.000 3/21504 750.0 0.374 0.417 0.372 0.000 0.000 0.000 3/21504 760.0 0.369 0.412 0.367 0.000 0.000 0.000 3/21504 770.0 0.364 0.407 0.362 0.000 0.000 0.000 3/21504 780.0 0.359 0.401 0.358 0.000 0.000 0.000 3/21504 790.0 0.355 0.396 0.353 0.000 0.000 0.000 3/21504 800.0 0.350 0.391 0.349 0.000 0.000 0.000 3/21504 810.0 0.346 0.386 0.344 0.000 0.000 0.000 3/21504 820.0 0.342 0.382 0.340 0.000 0.000 0.000 3/21504 830.0 0.338 0.377 0.336 0.000 0.000 0.000 3/21504 840.0 0.334 0.373 0.332 0.000 0.000 0.000 3/21504 850.0 0.330 0.368 0.328 0.000 0.000 0.000 3/21504 860.0 0.326 0.364 0.324 0.000 0.000 0.000 3/21504 870.0 0.322 0.360 0.321 0.000 0.000 0.000 3/21504 880.0 0.318 0.356 0.317 0.000 0.000 0.000 3/21504 890.0 0.315 0.352 0.313 0.000 0.000 0.000 3/21504 900.0 0.311 0.348 0.310 0.000 0.000 0.000 3/21504 910.0 0.308 0.344 0.306 0.000 0.000 0.000 3/21504 920.0 0.305 0.340 0.303 0.000 0.000 0.000 3/21504 930.0 0.301 0.336 0.300 0.000 0.000 0.000 3/21504 940.0 0.298 0.333 0.297 0.000 0.000 0.000 3/21504 950.0 0.295 0.329 0.293 0.000 0.000 0.000 3/21504 960.0 0.292 0.326 0.290 0.000 0.000 0.000 3/21504 970.0 0.289 0.322 0.287 0.000 0.000 0.000 3/21504 980.0 0.286 0.319 0.284 0.000 0.000 0.000 3/21504 990.0 0.283 0.316 0.282 0.000 0.000 0.000 3/21504 1000.0 0.280 0.313 0.279 0.000 0.000 0.000 3/21504 Thermal conductivity related properties were written into "kappa-m884.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 10:26:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|