----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 01:32:04]------------------------- 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: [2 1 1] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmce (64) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.383368905000000 -6.279074740000000 0.000000000000000 b 3.383368905000000 6.279074740000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.188049649999998 Atomic positions (fractional): *1 Ca 0.39284060231455 0.10715939768545 0.25000000000000 40.078 *2 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 3 Ca 0.10715939768545 0.39284060231455 0.75000000000000 40.078 4 Ca 0.89284060231455 0.60715939768545 0.25000000000000 40.078 5 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 6 Ca 0.60715939768545 0.89284060231455 0.75000000000000 40.078 *7 Ta 0.61369713379316 0.38630286620684 0.61769663836064 180.948 8 Ta 0.88630286620684 0.11369713379316 0.11769663836064 180.948 9 Ta 0.38630286620684 0.61369713379316 0.38230336163936 180.948 10 Ta 0.11369713379316 0.88630286620684 0.88230336163936 180.948 *11 O 0.33610386559038 0.10858766786457 0.99965921665792 15.999 12 O 0.39141233213543 0.16389613440962 0.50034078334208 15.999 *13 O 0.50397939013423 0.49602060986577 0.25097785779778 15.999 14 O 0.99602060986577 0.00397939013423 0.75097785779778 15.999 *15 O 0.74047512931338 0.25952487068662 0.72148582938163 15.999 16 O 0.75952487068662 0.24047512931338 0.22148582938163 15.999 17 O 0.10858766786457 0.33610386559038 0.00034078334208 15.999 18 O 0.83610386559038 0.60858766786457 0.50034078334208 15.999 19 O 0.16389613440962 0.39141233213543 0.49965921665792 15.999 20 O 0.89141233213543 0.66389613440962 0.99965921665792 15.999 21 O 0.49602060986577 0.50397939013423 0.74902214220222 15.999 22 O 0.25952487068662 0.74047512931338 0.27851417061837 15.999 23 O 0.24047512931338 0.75952487068662 0.77851417061837 15.999 24 O 0.00397939013423 0.99602060986577 0.24902214220222 15.999 25 O 0.60858766786457 0.83610386559038 0.49965921665792 15.999 26 O 0.66389613440962 0.89141233213543 0.00034078334208 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.766737810000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.558149480000001 0.000000000000000 c 0.000000000000000 0.000000000000000 9.188049649999998 Atomic positions (fractional): *1 Ca 0.75000000000000 0.35715939768545 0.25000000000000 40.078 > 1 *2 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 > 2 3 Ca 0.25000000000000 0.14284060231455 0.75000000000000 40.078 > 3 4 Ca 0.25000000000000 0.35715939768545 0.25000000000000 40.078 > 4 5 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 > 5 6 Ca 0.75000000000000 0.14284060231455 0.75000000000000 40.078 > 6 7 Ca 0.25000000000000 0.85715939768545 0.25000000000000 40.078 > 1 8 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 > 2 9 Ca 0.75000000000000 0.64284060231455 0.75000000000000 40.078 > 3 10 Ca 0.75000000000000 0.85715939768545 0.25000000000000 40.078 > 4 11 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 > 5 12 Ca 0.25000000000000 0.64284060231455 0.75000000000000 40.078 > 6 *13 Ta 0.00000000000000 0.38630286620684 0.61769663836064 180.948 > 7 14 Ta 0.00000000000000 0.11369713379316 0.11769663836064 180.948 > 8 15 Ta 0.50000000000000 0.11369713379316 0.38230336163936 180.948 > 9 16 Ta 0.50000000000000 0.38630286620684 0.88230336163936 180.948 > 10 17 Ta 0.50000000000000 0.88630286620684 0.61769663836064 180.948 > 7 18 Ta 0.50000000000000 0.61369713379316 0.11769663836064 180.948 > 8 19 Ta 0.00000000000000 0.61369713379316 0.38230336163936 180.948 > 9 20 Ta 0.00000000000000 0.88630286620684 0.88230336163936 180.948 > 10 *21 O 0.72234576672747 0.38624190113710 0.99965921665792 15.999 > 11 22 O 0.77765423327253 0.38624190113710 0.50034078334208 15.999 > 12 *23 O 0.00000000000000 0.49602060986577 0.25097785779778 15.999 > 13 24 O 0.00000000000000 0.00397939013423 0.75097785779778 15.999 > 14 *25 O 0.00000000000000 0.25952487068662 0.72148582938163 15.999 > 15 26 O 0.00000000000000 0.24047512931338 0.22148582938163 15.999 > 16 27 O 0.22234576672747 0.11375809886290 0.00034078334208 15.999 > 17 28 O 0.22234576672747 0.38624190113710 0.50034078334208 15.999 > 18 29 O 0.27765423327253 0.11375809886290 0.49965921665792 15.999 > 19 30 O 0.27765423327253 0.38624190113710 0.99965921665792 15.999 > 20 31 O 0.50000000000000 0.00397939013423 0.74902214220222 15.999 > 21 32 O 0.50000000000000 0.24047512931338 0.27851417061837 15.999 > 22 33 O 0.50000000000000 0.25952487068662 0.77851417061837 15.999 > 23 34 O 0.50000000000000 0.49602060986577 0.24902214220222 15.999 > 24 35 O 0.72234576672747 0.11375809886290 0.49965921665792 15.999 > 25 36 O 0.77765423327253 0.11375809886290 0.00034078334208 15.999 > 26 37 O 0.22234576672747 0.88624190113710 0.99965921665792 15.999 > 11 38 O 0.27765423327253 0.88624190113710 0.50034078334208 15.999 > 12 39 O 0.50000000000000 0.99602060986577 0.25097785779778 15.999 > 13 40 O 0.50000000000000 0.50397939013423 0.75097785779778 15.999 > 14 41 O 0.50000000000000 0.75952487068662 0.72148582938163 15.999 > 15 42 O 0.50000000000000 0.74047512931338 0.22148582938163 15.999 > 16 43 O 0.72234576672747 0.61375809886290 0.00034078334208 15.999 > 17 44 O 0.72234576672747 0.88624190113710 0.50034078334208 15.999 > 18 45 O 0.77765423327253 0.61375809886290 0.49965921665792 15.999 > 19 46 O 0.77765423327253 0.88624190113710 0.99965921665792 15.999 > 20 47 O 0.00000000000000 0.50397939013423 0.74902214220222 15.999 > 21 48 O 0.00000000000000 0.74047512931338 0.27851417061837 15.999 > 22 49 O 0.00000000000000 0.75952487068662 0.77851417061837 15.999 > 23 50 O 0.00000000000000 0.99602060986577 0.24902214220222 15.999 > 24 51 O 0.22234576672747 0.61375809886290 0.49965921665792 15.999 > 25 52 O 0.27765423327253 0.61375809886290 0.00034078334208 15.999 > 26 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.533475620000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.558149480000001 0.000000000000000 c 0.000000000000000 0.000000000000000 9.188049649999998 Atomic positions (fractional): *1 Ca 0.37500000000000 0.35715939768545 0.25000000000000 40.078 > 1 2 Ca 0.87500000000000 0.35715939768545 0.25000000000000 40.078 > 1 *3 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 > 2 4 Ca 0.50000000000000 0.00000000000000 0.50000000000000 40.078 > 2 5 Ca 0.12500000000000 0.14284060231455 0.75000000000000 40.078 > 3 6 Ca 0.62500000000000 0.14284060231455 0.75000000000000 40.078 > 3 7 Ca 0.12500000000000 0.35715939768545 0.25000000000000 40.078 > 4 8 Ca 0.62500000000000 0.35715939768545 0.25000000000000 40.078 > 4 9 Ca 0.25000000000000 0.00000000000000 0.00000000000000 40.078 > 5 10 Ca 0.75000000000000 0.00000000000000 0.00000000000000 40.078 > 5 11 Ca 0.37500000000000 0.14284060231455 0.75000000000000 40.078 > 6 12 Ca 0.87500000000000 0.14284060231455 0.75000000000000 40.078 > 6 13 Ca 0.12500000000000 0.85715939768545 0.25000000000000 40.078 > 1 14 Ca 0.62500000000000 0.85715939768545 0.25000000000000 40.078 > 1 15 Ca 0.25000000000000 0.50000000000000 0.50000000000000 40.078 > 2 16 Ca 0.75000000000000 0.50000000000000 0.50000000000000 40.078 > 2 17 Ca 0.37500000000000 0.64284060231455 0.75000000000000 40.078 > 3 18 Ca 0.87500000000000 0.64284060231455 0.75000000000000 40.078 > 3 19 Ca 0.37500000000000 0.85715939768545 0.25000000000000 40.078 > 4 20 Ca 0.87500000000000 0.85715939768545 0.25000000000000 40.078 > 4 21 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 > 5 22 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 > 5 23 Ca 0.12500000000000 0.64284060231455 0.75000000000000 40.078 > 6 24 Ca 0.62500000000000 0.64284060231455 0.75000000000000 40.078 > 6 *25 Ta 0.00000000000000 0.38630286620684 0.61769663836064 180.948 > 7 26 Ta 0.50000000000000 0.38630286620684 0.61769663836064 180.948 > 7 27 Ta 0.00000000000000 0.11369713379316 0.11769663836064 180.948 > 8 28 Ta 0.50000000000000 0.11369713379316 0.11769663836064 180.948 > 8 29 Ta 0.25000000000000 0.11369713379316 0.38230336163936 180.948 > 9 30 Ta 0.75000000000000 0.11369713379316 0.38230336163936 180.948 > 9 31 Ta 0.25000000000000 0.38630286620684 0.88230336163936 180.948 > 10 32 Ta 0.75000000000000 0.38630286620684 0.88230336163936 180.948 > 10 33 Ta 0.25000000000000 0.88630286620684 0.61769663836064 180.948 > 7 34 Ta 0.75000000000000 0.88630286620684 0.61769663836064 180.948 > 7 35 Ta 0.25000000000000 0.61369713379316 0.11769663836064 180.948 > 8 36 Ta 0.75000000000000 0.61369713379316 0.11769663836064 180.948 > 8 37 Ta 0.00000000000000 0.61369713379316 0.38230336163936 180.948 > 9 38 Ta 0.50000000000000 0.61369713379316 0.38230336163936 180.948 > 9 39 Ta 0.00000000000000 0.88630286620684 0.88230336163936 180.948 > 10 40 Ta 0.50000000000000 0.88630286620684 0.88230336163936 180.948 > 10 *41 O 0.36117288336374 0.38624190113710 0.99965921665792 15.999 > 11 42 O 0.86117288336374 0.38624190113710 0.99965921665792 15.999 > 11 43 O 0.38882711663626 0.38624190113710 0.50034078334208 15.999 > 12 44 O 0.88882711663626 0.38624190113710 0.50034078334208 15.999 > 12 *45 O 0.00000000000000 0.49602060986577 0.25097785779778 15.999 > 13 46 O 0.50000000000000 0.49602060986577 0.25097785779778 15.999 > 13 47 O 0.00000000000000 0.00397939013423 0.75097785779778 15.999 > 14 48 O 0.50000000000000 0.00397939013423 0.75097785779778 15.999 > 14 *49 O 0.00000000000000 0.25952487068662 0.72148582938163 15.999 > 15 50 O 0.50000000000000 0.25952487068662 0.72148582938163 15.999 > 15 51 O 0.00000000000000 0.24047512931338 0.22148582938163 15.999 > 16 52 O 0.50000000000000 0.24047512931338 0.22148582938163 15.999 > 16 53 O 0.11117288336374 0.11375809886290 0.00034078334208 15.999 > 17 54 O 0.61117288336374 0.11375809886290 0.00034078334208 15.999 > 17 55 O 0.11117288336374 0.38624190113710 0.50034078334208 15.999 > 18 56 O 0.61117288336374 0.38624190113710 0.50034078334208 15.999 > 18 57 O 0.13882711663626 0.11375809886290 0.49965921665792 15.999 > 19 58 O 0.63882711663626 0.11375809886290 0.49965921665792 15.999 > 19 59 O 0.13882711663626 0.38624190113710 0.99965921665792 15.999 > 20 60 O 0.63882711663626 0.38624190113710 0.99965921665792 15.999 > 20 61 O 0.25000000000000 0.00397939013423 0.74902214220222 15.999 > 21 62 O 0.75000000000000 0.00397939013423 0.74902214220222 15.999 > 21 63 O 0.25000000000000 0.24047512931338 0.27851417061837 15.999 > 22 64 O 0.75000000000000 0.24047512931338 0.27851417061837 15.999 > 22 65 O 0.25000000000000 0.25952487068662 0.77851417061837 15.999 > 23 66 O 0.75000000000000 0.25952487068662 0.77851417061837 15.999 > 23 67 O 0.25000000000000 0.49602060986577 0.24902214220222 15.999 > 24 68 O 0.75000000000000 0.49602060986577 0.24902214220222 15.999 > 24 69 O 0.36117288336374 0.11375809886290 0.49965921665792 15.999 > 25 70 O 0.86117288336374 0.11375809886290 0.49965921665792 15.999 > 25 71 O 0.38882711663626 0.11375809886290 0.00034078334208 15.999 > 26 72 O 0.88882711663626 0.11375809886290 0.00034078334208 15.999 > 26 73 O 0.11117288336374 0.88624190113710 0.99965921665792 15.999 > 11 74 O 0.61117288336374 0.88624190113710 0.99965921665792 15.999 > 11 75 O 0.13882711663626 0.88624190113710 0.50034078334208 15.999 > 12 76 O 0.63882711663626 0.88624190113710 0.50034078334208 15.999 > 12 77 O 0.25000000000000 0.99602060986577 0.25097785779778 15.999 > 13 78 O 0.75000000000000 0.99602060986577 0.25097785779778 15.999 > 13 79 O 0.25000000000000 0.50397939013423 0.75097785779778 15.999 > 14 80 O 0.75000000000000 0.50397939013423 0.75097785779778 15.999 > 14 81 O 0.25000000000000 0.75952487068662 0.72148582938163 15.999 > 15 82 O 0.75000000000000 0.75952487068662 0.72148582938163 15.999 > 15 83 O 0.25000000000000 0.74047512931338 0.22148582938163 15.999 > 16 84 O 0.75000000000000 0.74047512931338 0.22148582938163 15.999 > 16 85 O 0.36117288336374 0.61375809886290 0.00034078334208 15.999 > 17 86 O 0.86117288336374 0.61375809886290 0.00034078334208 15.999 > 17 87 O 0.36117288336374 0.88624190113710 0.50034078334208 15.999 > 18 88 O 0.86117288336374 0.88624190113710 0.50034078334208 15.999 > 18 89 O 0.38882711663626 0.61375809886290 0.49965921665792 15.999 > 19 90 O 0.88882711663626 0.61375809886290 0.49965921665792 15.999 > 19 91 O 0.38882711663626 0.88624190113710 0.99965921665792 15.999 > 20 92 O 0.88882711663626 0.88624190113710 0.99965921665792 15.999 > 20 93 O 0.00000000000000 0.50397939013423 0.74902214220222 15.999 > 21 94 O 0.50000000000000 0.50397939013423 0.74902214220222 15.999 > 21 95 O 0.00000000000000 0.74047512931338 0.27851417061837 15.999 > 22 96 O 0.50000000000000 0.74047512931338 0.27851417061837 15.999 > 22 97 O 0.00000000000000 0.75952487068662 0.77851417061837 15.999 > 23 98 O 0.50000000000000 0.75952487068662 0.77851417061837 15.999 > 23 99 O 0.00000000000000 0.99602060986577 0.24902214220222 15.999 > 24 100 O 0.50000000000000 0.99602060986577 0.24902214220222 15.999 > 24 101 O 0.11117288336374 0.61375809886290 0.49965921665792 15.999 > 25 102 O 0.61117288336374 0.61375809886290 0.49965921665792 15.999 > 25 103 O 0.13882711663626 0.61375809886290 0.00034078334208 15.999 > 26 104 O 0.63882711663626 0.61375809886290 0.00034078334208 15.999 > 26 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.4467886 0.0000000 0.0000000 0.0000000 3.4503496 0.0000000 0.0000000 0.0000000 3.4731757 -------------------------- Born effective charges -------------------------- 1 Ca 2.4200886 0.0000000 0.4343075 0.0000000 2.8956035 0.0000000 -0.0167164 0.0000000 2.6446614 2 Ca 3.3906795 0.0000000 0.0000000 0.0000000 2.0239620 -0.2050767 0.0000000 -0.3623245 2.7707702 3 Ca 2.4200886 0.0000000 -0.4343075 0.0000000 2.8956035 0.0000000 0.0167164 0.0000000 2.6446614 4 Ca 2.4200886 0.0000000 -0.4343075 0.0000000 2.8956035 0.0000000 0.0167164 0.0000000 2.6446614 5 Ca 3.3906795 0.0000000 0.0000000 0.0000000 2.0239620 0.2050767 0.0000000 0.3623245 2.7707702 6 Ca 2.4200886 0.0000000 0.4343075 0.0000000 2.8956035 0.0000000 -0.0167164 0.0000000 2.6446614 7 Ta 3.5240384 0.0000000 0.0000000 0.0000000 3.8612523 -0.2155167 0.0000000 -0.1094087 3.7634778 8 Ta 3.5240384 0.0000000 0.0000000 0.0000000 3.8612523 0.2155167 0.0000000 0.1094087 3.7634778 9 Ta 3.5240384 0.0000000 0.0000000 0.0000000 3.8612523 -0.2155167 0.0000000 -0.1094087 3.7634778 10 Ta 3.5240384 0.0000000 0.0000000 0.0000000 3.8612523 0.2155167 0.0000000 0.1094087 3.7634778 11 O -2.4149033 -0.1337013 -0.9739030 -0.1326066 -1.1441074 0.0302502 -0.8969812 -0.0718621 -2.0078169 12 O -2.4149033 0.1337013 -0.9739030 0.1326066 -1.1441074 -0.0302502 -0.8969812 0.0718621 -2.0078169 13 O -1.3620447 0.0000000 0.0000000 0.0000000 -2.4711824 -0.9117774 0.0000000 -0.9762584 -2.3754603 14 O -1.3620447 0.0000000 0.0000000 0.0000000 -2.4711824 0.9117774 0.0000000 0.9762584 -2.3754603 15 O -1.4476155 0.0000000 0.0000000 0.0000000 -3.0094397 0.9680412 0.0000000 1.0475933 -1.4024302 16 O -1.4476155 0.0000000 0.0000000 0.0000000 -3.0094397 -0.9680412 0.0000000 -1.0475933 -1.4024302 17 O -2.4149033 0.1337013 0.9739030 0.1326066 -1.1441074 0.0302502 0.8969812 -0.0718621 -2.0078169 18 O -2.4149033 -0.1337013 0.9739030 -0.1326066 -1.1441074 -0.0302502 0.8969812 0.0718621 -2.0078169 19 O -2.4149033 -0.1337013 0.9739030 -0.1326066 -1.1441074 -0.0302502 0.8969812 0.0718621 -2.0078169 20 O -2.4149033 0.1337013 0.9739030 0.1326066 -1.1441074 0.0302502 0.8969812 -0.0718621 -2.0078169 21 O -1.3620447 0.0000000 0.0000000 0.0000000 -2.4711824 -0.9117774 0.0000000 -0.9762584 -2.3754603 22 O -1.4476155 0.0000000 0.0000000 0.0000000 -3.0094397 0.9680412 0.0000000 1.0475933 -1.4024302 23 O -1.4476155 0.0000000 0.0000000 0.0000000 -3.0094397 -0.9680412 0.0000000 -1.0475933 -1.4024302 24 O -1.3620447 0.0000000 0.0000000 0.0000000 -2.4711824 0.9117774 0.0000000 0.9762584 -2.3754603 25 O -2.4149033 0.1337013 -0.9739030 0.1326066 -1.1441074 -0.0302502 -0.8969812 0.0718621 -2.0078169 26 O -2.4149033 -0.1337013 -0.9739030 -0.1326066 -1.1441074 0.0302502 -0.8969812 -0.0718621 -2.0078169 ---------------------------------------------------------------------------- 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: 312/312 Permutation basis: 15018/15018 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1670 Number of blocks in projector: 1670 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: 386 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 292 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 284 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 236 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 236 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 236 Use standard eigh solver. Tree of FC basis block matrices: - (1670, 1636), data: False |-- (236, 230), data: True |-- (236, 230), data: True |-- (236, 230), data: True |-- (284, 282), data: True |-- (292, 288), data: True |-- (386, 376), data: True ----- Solver_atoms: 1 -- 104 / 104 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 400 - Time: 2.233 Solver_block: 200 / 400 - Time: 2.236 Solver_block: 300 / 400 - Time: 2.230 Solver_block: 400 / 400 - Time: 2.233 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 8.972 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 312/312 Permutation basis: 15018/15018 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1670 Number of blocks in projector: 1670 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: 386 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 292 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 284 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 236 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 236 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 236 Use standard eigh solver. Tree of FC basis block matrices: - (1670, 1636), data: False |-- (236, 230), data: True |-- (236, 230), data: True |-- (236, 230), data: True |-- (284, 282), data: True |-- (292, 288), data: True |-- (386, 376), 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 2026-01-09 01:32:29]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 01:32:29]------------------------- 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): [2 1 1] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmce (64) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.383368905000000 -6.279074740000000 0.000000000000000 b 3.383368905000000 6.279074740000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.188049649999998 Atomic positions (fractional): 1 Ca 0.39284060231455 0.10715939768545 0.25000000000000 40.078 2 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 3 Ca 0.10715939768545 0.39284060231455 0.75000000000000 40.078 4 Ca 0.89284060231455 0.60715939768545 0.25000000000000 40.078 5 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 6 Ca 0.60715939768545 0.89284060231455 0.75000000000000 40.078 7 Ta 0.61369713379316 0.38630286620684 0.61769663836064 180.948 8 Ta 0.88630286620684 0.11369713379316 0.11769663836064 180.948 9 Ta 0.38630286620684 0.61369713379316 0.38230336163936 180.948 10 Ta 0.11369713379316 0.88630286620684 0.88230336163936 180.948 11 O 0.33610386559038 0.10858766786457 0.99965921665792 15.999 12 O 0.39141233213543 0.16389613440962 0.50034078334208 15.999 13 O 0.50397939013423 0.49602060986577 0.25097785779778 15.999 14 O 0.99602060986577 0.00397939013423 0.75097785779778 15.999 15 O 0.74047512931338 0.25952487068662 0.72148582938163 15.999 16 O 0.75952487068662 0.24047512931338 0.22148582938163 15.999 17 O 0.10858766786457 0.33610386559038 0.00034078334208 15.999 18 O 0.83610386559038 0.60858766786457 0.50034078334208 15.999 19 O 0.16389613440962 0.39141233213543 0.49965921665792 15.999 20 O 0.89141233213543 0.66389613440962 0.99965921665792 15.999 21 O 0.49602060986577 0.50397939013423 0.74902214220222 15.999 22 O 0.25952487068662 0.74047512931338 0.27851417061837 15.999 23 O 0.24047512931338 0.75952487068662 0.77851417061837 15.999 24 O 0.00397939013423 0.99602060986577 0.24902214220222 15.999 25 O 0.60858766786457 0.83610386559038 0.49965921665792 15.999 26 O 0.66389613440962 0.89141233213543 0.00034078334208 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.533475620000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.558149480000001 0.000000000000000 c 0.000000000000000 0.000000000000000 9.188049649999998 Atomic positions (fractional): 1 Ca 0.37500000000000 0.35715939768545 0.25000000000000 40.078 > 1 2 Ca 0.87500000000000 0.35715939768545 0.25000000000000 40.078 > 1 3 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 > 3 4 Ca 0.50000000000000 0.00000000000000 0.50000000000000 40.078 > 3 5 Ca 0.12500000000000 0.14284060231455 0.75000000000000 40.078 > 5 6 Ca 0.62500000000000 0.14284060231455 0.75000000000000 40.078 > 5 7 Ca 0.12500000000000 0.35715939768545 0.25000000000000 40.078 > 7 8 Ca 0.62500000000000 0.35715939768545 0.25000000000000 40.078 > 7 9 Ca 0.25000000000000 0.00000000000000 0.00000000000000 40.078 > 9 10 Ca 0.75000000000000 0.00000000000000 0.00000000000000 40.078 > 9 11 Ca 0.37500000000000 0.14284060231455 0.75000000000000 40.078 > 11 12 Ca 0.87500000000000 0.14284060231455 0.75000000000000 40.078 > 11 13 Ca 0.12500000000000 0.85715939768545 0.25000000000000 40.078 > 1 14 Ca 0.62500000000000 0.85715939768545 0.25000000000000 40.078 > 1 15 Ca 0.25000000000000 0.50000000000000 0.50000000000000 40.078 > 3 16 Ca 0.75000000000000 0.50000000000000 0.50000000000000 40.078 > 3 17 Ca 0.37500000000000 0.64284060231455 0.75000000000000 40.078 > 5 18 Ca 0.87500000000000 0.64284060231455 0.75000000000000 40.078 > 5 19 Ca 0.37500000000000 0.85715939768545 0.25000000000000 40.078 > 7 20 Ca 0.87500000000000 0.85715939768545 0.25000000000000 40.078 > 7 21 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 > 9 22 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 > 9 23 Ca 0.12500000000000 0.64284060231455 0.75000000000000 40.078 > 11 24 Ca 0.62500000000000 0.64284060231455 0.75000000000000 40.078 > 11 25 Ta 0.00000000000000 0.38630286620684 0.61769663836064 180.948 > 25 26 Ta 0.50000000000000 0.38630286620684 0.61769663836064 180.948 > 25 27 Ta 0.00000000000000 0.11369713379316 0.11769663836064 180.948 > 27 28 Ta 0.50000000000000 0.11369713379316 0.11769663836064 180.948 > 27 29 Ta 0.25000000000000 0.11369713379316 0.38230336163936 180.948 > 29 30 Ta 0.75000000000000 0.11369713379316 0.38230336163936 180.948 > 29 31 Ta 0.25000000000000 0.38630286620684 0.88230336163936 180.948 > 31 32 Ta 0.75000000000000 0.38630286620684 0.88230336163936 180.948 > 31 33 Ta 0.25000000000000 0.88630286620684 0.61769663836064 180.948 > 25 34 Ta 0.75000000000000 0.88630286620684 0.61769663836064 180.948 > 25 35 Ta 0.25000000000000 0.61369713379316 0.11769663836064 180.948 > 27 36 Ta 0.75000000000000 0.61369713379316 0.11769663836064 180.948 > 27 37 Ta 0.00000000000000 0.61369713379316 0.38230336163936 180.948 > 29 38 Ta 0.50000000000000 0.61369713379316 0.38230336163936 180.948 > 29 39 Ta 0.00000000000000 0.88630286620684 0.88230336163936 180.948 > 31 40 Ta 0.50000000000000 0.88630286620684 0.88230336163936 180.948 > 31 41 O 0.36117288336374 0.38624190113710 0.99965921665792 15.999 > 41 42 O 0.86117288336374 0.38624190113710 0.99965921665792 15.999 > 41 43 O 0.38882711663626 0.38624190113710 0.50034078334208 15.999 > 43 44 O 0.88882711663626 0.38624190113710 0.50034078334208 15.999 > 43 45 O 0.00000000000000 0.49602060986577 0.25097785779778 15.999 > 45 46 O 0.50000000000000 0.49602060986577 0.25097785779778 15.999 > 45 47 O 0.00000000000000 0.00397939013423 0.75097785779778 15.999 > 47 48 O 0.50000000000000 0.00397939013423 0.75097785779778 15.999 > 47 49 O 0.00000000000000 0.25952487068662 0.72148582938163 15.999 > 49 50 O 0.50000000000000 0.25952487068662 0.72148582938163 15.999 > 49 51 O 0.00000000000000 0.24047512931338 0.22148582938163 15.999 > 51 52 O 0.50000000000000 0.24047512931338 0.22148582938163 15.999 > 51 53 O 0.11117288336374 0.11375809886290 0.00034078334208 15.999 > 53 54 O 0.61117288336374 0.11375809886290 0.00034078334208 15.999 > 53 55 O 0.11117288336374 0.38624190113710 0.50034078334208 15.999 > 55 56 O 0.61117288336374 0.38624190113710 0.50034078334208 15.999 > 55 57 O 0.13882711663626 0.11375809886290 0.49965921665792 15.999 > 57 58 O 0.63882711663626 0.11375809886290 0.49965921665792 15.999 > 57 59 O 0.13882711663626 0.38624190113710 0.99965921665792 15.999 > 59 60 O 0.63882711663626 0.38624190113710 0.99965921665792 15.999 > 59 61 O 0.25000000000000 0.00397939013423 0.74902214220222 15.999 > 61 62 O 0.75000000000000 0.00397939013423 0.74902214220222 15.999 > 61 63 O 0.25000000000000 0.24047512931338 0.27851417061837 15.999 > 63 64 O 0.75000000000000 0.24047512931338 0.27851417061837 15.999 > 63 65 O 0.25000000000000 0.25952487068662 0.77851417061837 15.999 > 65 66 O 0.75000000000000 0.25952487068662 0.77851417061837 15.999 > 65 67 O 0.25000000000000 0.49602060986577 0.24902214220222 15.999 > 67 68 O 0.75000000000000 0.49602060986577 0.24902214220222 15.999 > 67 69 O 0.36117288336374 0.11375809886290 0.49965921665792 15.999 > 69 70 O 0.86117288336374 0.11375809886290 0.49965921665792 15.999 > 69 71 O 0.38882711663626 0.11375809886290 0.00034078334208 15.999 > 71 72 O 0.88882711663626 0.11375809886290 0.00034078334208 15.999 > 71 73 O 0.11117288336374 0.88624190113710 0.99965921665792 15.999 > 41 74 O 0.61117288336374 0.88624190113710 0.99965921665792 15.999 > 41 75 O 0.13882711663626 0.88624190113710 0.50034078334208 15.999 > 43 76 O 0.63882711663626 0.88624190113710 0.50034078334208 15.999 > 43 77 O 0.25000000000000 0.99602060986577 0.25097785779778 15.999 > 45 78 O 0.75000000000000 0.99602060986577 0.25097785779778 15.999 > 45 79 O 0.25000000000000 0.50397939013423 0.75097785779778 15.999 > 47 80 O 0.75000000000000 0.50397939013423 0.75097785779778 15.999 > 47 81 O 0.25000000000000 0.75952487068662 0.72148582938163 15.999 > 49 82 O 0.75000000000000 0.75952487068662 0.72148582938163 15.999 > 49 83 O 0.25000000000000 0.74047512931338 0.22148582938163 15.999 > 51 84 O 0.75000000000000 0.74047512931338 0.22148582938163 15.999 > 51 85 O 0.36117288336374 0.61375809886290 0.00034078334208 15.999 > 53 86 O 0.86117288336374 0.61375809886290 0.00034078334208 15.999 > 53 87 O 0.36117288336374 0.88624190113710 0.50034078334208 15.999 > 55 88 O 0.86117288336374 0.88624190113710 0.50034078334208 15.999 > 55 89 O 0.38882711663626 0.61375809886290 0.49965921665792 15.999 > 57 90 O 0.88882711663626 0.61375809886290 0.49965921665792 15.999 > 57 91 O 0.38882711663626 0.88624190113710 0.99965921665792 15.999 > 59 92 O 0.88882711663626 0.88624190113710 0.99965921665792 15.999 > 59 93 O 0.00000000000000 0.50397939013423 0.74902214220222 15.999 > 61 94 O 0.50000000000000 0.50397939013423 0.74902214220222 15.999 > 61 95 O 0.00000000000000 0.74047512931338 0.27851417061837 15.999 > 63 96 O 0.50000000000000 0.74047512931338 0.27851417061837 15.999 > 63 97 O 0.00000000000000 0.75952487068662 0.77851417061837 15.999 > 65 98 O 0.50000000000000 0.75952487068662 0.77851417061837 15.999 > 65 99 O 0.00000000000000 0.99602060986577 0.24902214220222 15.999 > 67 100 O 0.50000000000000 0.99602060986577 0.24902214220222 15.999 > 67 101 O 0.11117288336374 0.61375809886290 0.49965921665792 15.999 > 69 102 O 0.61117288336374 0.61375809886290 0.49965921665792 15.999 > 69 103 O 0.13882711663626 0.61375809886290 0.00034078334208 15.999 > 71 104 O 0.63882711663626 0.61375809886290 0.00034078334208 15.999 > 71 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.4467886 0.0000000 0.0000000 0.0000000 3.4503496 0.0000000 0.0000000 0.0000000 3.4731757 -------------------------- Born effective charges -------------------------- 1 Ca 2.4200886 0.0000000 0.4343075 0.0000000 2.8956035 0.0000000 -0.0167164 0.0000000 2.6446614 2 Ca 3.3906795 0.0000000 0.0000000 0.0000000 2.0239620 -0.2050767 0.0000000 -0.3623245 2.7707702 3 Ca 2.4200886 0.0000000 -0.4343075 0.0000000 2.8956035 0.0000000 0.0167164 0.0000000 2.6446614 4 Ca 2.4200886 0.0000000 -0.4343075 0.0000000 2.8956035 0.0000000 0.0167164 0.0000000 2.6446614 5 Ca 3.3906795 0.0000000 0.0000000 0.0000000 2.0239620 0.2050767 0.0000000 0.3623245 2.7707702 6 Ca 2.4200886 0.0000000 0.4343075 0.0000000 2.8956035 0.0000000 -0.0167164 0.0000000 2.6446614 7 Ta 3.5240384 0.0000000 0.0000000 0.0000000 3.8612523 -0.2155167 0.0000000 -0.1094087 3.7634778 8 Ta 3.5240384 0.0000000 0.0000000 0.0000000 3.8612523 0.2155167 0.0000000 0.1094087 3.7634778 9 Ta 3.5240384 0.0000000 0.0000000 0.0000000 3.8612523 -0.2155167 0.0000000 -0.1094087 3.7634778 10 Ta 3.5240384 0.0000000 0.0000000 0.0000000 3.8612523 0.2155167 0.0000000 0.1094087 3.7634778 11 O -2.4149033 -0.1337013 -0.9739030 -0.1326066 -1.1441074 0.0302502 -0.8969812 -0.0718621 -2.0078169 12 O -2.4149033 0.1337013 -0.9739030 0.1326066 -1.1441074 -0.0302502 -0.8969812 0.0718621 -2.0078169 13 O -1.3620447 0.0000000 0.0000000 0.0000000 -2.4711824 -0.9117774 0.0000000 -0.9762584 -2.3754603 14 O -1.3620447 0.0000000 0.0000000 0.0000000 -2.4711824 0.9117774 0.0000000 0.9762584 -2.3754603 15 O -1.4476155 0.0000000 0.0000000 0.0000000 -3.0094397 0.9680412 0.0000000 1.0475933 -1.4024302 16 O -1.4476155 0.0000000 0.0000000 0.0000000 -3.0094397 -0.9680412 0.0000000 -1.0475933 -1.4024302 17 O -2.4149033 0.1337013 0.9739030 0.1326066 -1.1441074 0.0302502 0.8969812 -0.0718621 -2.0078169 18 O -2.4149033 -0.1337013 0.9739030 -0.1326066 -1.1441074 -0.0302502 0.8969812 0.0718621 -2.0078169 19 O -2.4149033 -0.1337013 0.9739030 -0.1326066 -1.1441074 -0.0302502 0.8969812 0.0718621 -2.0078169 20 O -2.4149033 0.1337013 0.9739030 0.1326066 -1.1441074 0.0302502 0.8969812 -0.0718621 -2.0078169 21 O -1.3620447 0.0000000 0.0000000 0.0000000 -2.4711824 -0.9117774 0.0000000 -0.9762584 -2.3754603 22 O -1.4476155 0.0000000 0.0000000 0.0000000 -3.0094397 0.9680412 0.0000000 1.0475933 -1.4024302 23 O -1.4476155 0.0000000 0.0000000 0.0000000 -3.0094397 -0.9680412 0.0000000 -1.0475933 -1.4024302 24 O -1.3620447 0.0000000 0.0000000 0.0000000 -2.4711824 0.9117774 0.0000000 0.9762584 -2.3754603 25 O -2.4149033 0.1337013 -0.9739030 0.1326066 -1.1441074 -0.0302502 -0.8969812 0.0718621 -2.0078169 26 O -2.4149033 -0.1337013 -0.9739030 -0.1326066 -1.1441074 0.0302502 -0.8969812 -0.0718621 -2.0078169 ---------------------------------------------------------------------------- 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[ 3, 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[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 45, 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] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zx) -0.00000000 (zx) 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 2026-01-09 01:32:49]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 01:32:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 1 1] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmce (64) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.383368905000000 -6.279074740000000 0.000000000000000 b 3.383368905000000 6.279074740000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.188049649999998 Atomic positions (fractional): 1 Ca 0.39284060231455 0.10715939768545 0.25000000000000 40.078 2 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 3 Ca 0.10715939768545 0.39284060231455 0.75000000000000 40.078 4 Ca 0.89284060231455 0.60715939768545 0.25000000000000 40.078 5 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 6 Ca 0.60715939768545 0.89284060231455 0.75000000000000 40.078 7 Ta 0.61369713379316 0.38630286620684 0.61769663836064 180.948 8 Ta 0.88630286620684 0.11369713379316 0.11769663836064 180.948 9 Ta 0.38630286620684 0.61369713379316 0.38230336163936 180.948 10 Ta 0.11369713379316 0.88630286620684 0.88230336163936 180.948 11 O 0.33610386559038 0.10858766786457 0.99965921665792 15.999 12 O 0.39141233213543 0.16389613440962 0.50034078334208 15.999 13 O 0.50397939013423 0.49602060986577 0.25097785779778 15.999 14 O 0.99602060986577 0.00397939013423 0.75097785779778 15.999 15 O 0.74047512931338 0.25952487068662 0.72148582938163 15.999 16 O 0.75952487068662 0.24047512931338 0.22148582938163 15.999 17 O 0.10858766786457 0.33610386559038 0.00034078334208 15.999 18 O 0.83610386559038 0.60858766786457 0.50034078334208 15.999 19 O 0.16389613440962 0.39141233213543 0.49965921665792 15.999 20 O 0.89141233213543 0.66389613440962 0.99965921665792 15.999 21 O 0.49602060986577 0.50397939013423 0.74902214220222 15.999 22 O 0.25952487068662 0.74047512931338 0.27851417061837 15.999 23 O 0.24047512931338 0.75952487068662 0.77851417061837 15.999 24 O 0.00397939013423 0.99602060986577 0.24902214220222 15.999 25 O 0.60858766786457 0.83610386559038 0.49965921665792 15.999 26 O 0.66389613440962 0.89141233213543 0.00034078334208 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.533475620000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.558149480000001 0.000000000000000 c 0.000000000000000 0.000000000000000 9.188049649999998 Atomic positions (fractional): 1 Ca 0.37500000000000 0.35715939768545 0.25000000000000 40.078 > 1 2 Ca 0.87500000000000 0.35715939768545 0.25000000000000 40.078 > 1 3 Ca 0.00000000000000 0.00000000000000 0.50000000000000 40.078 > 3 4 Ca 0.50000000000000 0.00000000000000 0.50000000000000 40.078 > 3 5 Ca 0.12500000000000 0.14284060231455 0.75000000000000 40.078 > 5 6 Ca 0.62500000000000 0.14284060231455 0.75000000000000 40.078 > 5 7 Ca 0.12500000000000 0.35715939768545 0.25000000000000 40.078 > 7 8 Ca 0.62500000000000 0.35715939768545 0.25000000000000 40.078 > 7 9 Ca 0.25000000000000 0.00000000000000 0.00000000000000 40.078 > 9 10 Ca 0.75000000000000 0.00000000000000 0.00000000000000 40.078 > 9 11 Ca 0.37500000000000 0.14284060231455 0.75000000000000 40.078 > 11 12 Ca 0.87500000000000 0.14284060231455 0.75000000000000 40.078 > 11 13 Ca 0.12500000000000 0.85715939768545 0.25000000000000 40.078 > 1 14 Ca 0.62500000000000 0.85715939768545 0.25000000000000 40.078 > 1 15 Ca 0.25000000000000 0.50000000000000 0.50000000000000 40.078 > 3 16 Ca 0.75000000000000 0.50000000000000 0.50000000000000 40.078 > 3 17 Ca 0.37500000000000 0.64284060231455 0.75000000000000 40.078 > 5 18 Ca 0.87500000000000 0.64284060231455 0.75000000000000 40.078 > 5 19 Ca 0.37500000000000 0.85715939768545 0.25000000000000 40.078 > 7 20 Ca 0.87500000000000 0.85715939768545 0.25000000000000 40.078 > 7 21 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 > 9 22 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 > 9 23 Ca 0.12500000000000 0.64284060231455 0.75000000000000 40.078 > 11 24 Ca 0.62500000000000 0.64284060231455 0.75000000000000 40.078 > 11 25 Ta 0.00000000000000 0.38630286620684 0.61769663836064 180.948 > 25 26 Ta 0.50000000000000 0.38630286620684 0.61769663836064 180.948 > 25 27 Ta 0.00000000000000 0.11369713379316 0.11769663836064 180.948 > 27 28 Ta 0.50000000000000 0.11369713379316 0.11769663836064 180.948 > 27 29 Ta 0.25000000000000 0.11369713379316 0.38230336163936 180.948 > 29 30 Ta 0.75000000000000 0.11369713379316 0.38230336163936 180.948 > 29 31 Ta 0.25000000000000 0.38630286620684 0.88230336163936 180.948 > 31 32 Ta 0.75000000000000 0.38630286620684 0.88230336163936 180.948 > 31 33 Ta 0.25000000000000 0.88630286620684 0.61769663836064 180.948 > 25 34 Ta 0.75000000000000 0.88630286620684 0.61769663836064 180.948 > 25 35 Ta 0.25000000000000 0.61369713379316 0.11769663836064 180.948 > 27 36 Ta 0.75000000000000 0.61369713379316 0.11769663836064 180.948 > 27 37 Ta 0.00000000000000 0.61369713379316 0.38230336163936 180.948 > 29 38 Ta 0.50000000000000 0.61369713379316 0.38230336163936 180.948 > 29 39 Ta 0.00000000000000 0.88630286620684 0.88230336163936 180.948 > 31 40 Ta 0.50000000000000 0.88630286620684 0.88230336163936 180.948 > 31 41 O 0.36117288336374 0.38624190113710 0.99965921665792 15.999 > 41 42 O 0.86117288336374 0.38624190113710 0.99965921665792 15.999 > 41 43 O 0.38882711663626 0.38624190113710 0.50034078334208 15.999 > 43 44 O 0.88882711663626 0.38624190113710 0.50034078334208 15.999 > 43 45 O 0.00000000000000 0.49602060986577 0.25097785779778 15.999 > 45 46 O 0.50000000000000 0.49602060986577 0.25097785779778 15.999 > 45 47 O 0.00000000000000 0.00397939013423 0.75097785779778 15.999 > 47 48 O 0.50000000000000 0.00397939013423 0.75097785779778 15.999 > 47 49 O 0.00000000000000 0.25952487068662 0.72148582938163 15.999 > 49 50 O 0.50000000000000 0.25952487068662 0.72148582938163 15.999 > 49 51 O 0.00000000000000 0.24047512931338 0.22148582938163 15.999 > 51 52 O 0.50000000000000 0.24047512931338 0.22148582938163 15.999 > 51 53 O 0.11117288336374 0.11375809886290 0.00034078334208 15.999 > 53 54 O 0.61117288336374 0.11375809886290 0.00034078334208 15.999 > 53 55 O 0.11117288336374 0.38624190113710 0.50034078334208 15.999 > 55 56 O 0.61117288336374 0.38624190113710 0.50034078334208 15.999 > 55 57 O 0.13882711663626 0.11375809886290 0.49965921665792 15.999 > 57 58 O 0.63882711663626 0.11375809886290 0.49965921665792 15.999 > 57 59 O 0.13882711663626 0.38624190113710 0.99965921665792 15.999 > 59 60 O 0.63882711663626 0.38624190113710 0.99965921665792 15.999 > 59 61 O 0.25000000000000 0.00397939013423 0.74902214220222 15.999 > 61 62 O 0.75000000000000 0.00397939013423 0.74902214220222 15.999 > 61 63 O 0.25000000000000 0.24047512931338 0.27851417061837 15.999 > 63 64 O 0.75000000000000 0.24047512931338 0.27851417061837 15.999 > 63 65 O 0.25000000000000 0.25952487068662 0.77851417061837 15.999 > 65 66 O 0.75000000000000 0.25952487068662 0.77851417061837 15.999 > 65 67 O 0.25000000000000 0.49602060986577 0.24902214220222 15.999 > 67 68 O 0.75000000000000 0.49602060986577 0.24902214220222 15.999 > 67 69 O 0.36117288336374 0.11375809886290 0.49965921665792 15.999 > 69 70 O 0.86117288336374 0.11375809886290 0.49965921665792 15.999 > 69 71 O 0.38882711663626 0.11375809886290 0.00034078334208 15.999 > 71 72 O 0.88882711663626 0.11375809886290 0.00034078334208 15.999 > 71 73 O 0.11117288336374 0.88624190113710 0.99965921665792 15.999 > 41 74 O 0.61117288336374 0.88624190113710 0.99965921665792 15.999 > 41 75 O 0.13882711663626 0.88624190113710 0.50034078334208 15.999 > 43 76 O 0.63882711663626 0.88624190113710 0.50034078334208 15.999 > 43 77 O 0.25000000000000 0.99602060986577 0.25097785779778 15.999 > 45 78 O 0.75000000000000 0.99602060986577 0.25097785779778 15.999 > 45 79 O 0.25000000000000 0.50397939013423 0.75097785779778 15.999 > 47 80 O 0.75000000000000 0.50397939013423 0.75097785779778 15.999 > 47 81 O 0.25000000000000 0.75952487068662 0.72148582938163 15.999 > 49 82 O 0.75000000000000 0.75952487068662 0.72148582938163 15.999 > 49 83 O 0.25000000000000 0.74047512931338 0.22148582938163 15.999 > 51 84 O 0.75000000000000 0.74047512931338 0.22148582938163 15.999 > 51 85 O 0.36117288336374 0.61375809886290 0.00034078334208 15.999 > 53 86 O 0.86117288336374 0.61375809886290 0.00034078334208 15.999 > 53 87 O 0.36117288336374 0.88624190113710 0.50034078334208 15.999 > 55 88 O 0.86117288336374 0.88624190113710 0.50034078334208 15.999 > 55 89 O 0.38882711663626 0.61375809886290 0.49965921665792 15.999 > 57 90 O 0.88882711663626 0.61375809886290 0.49965921665792 15.999 > 57 91 O 0.38882711663626 0.88624190113710 0.99965921665792 15.999 > 59 92 O 0.88882711663626 0.88624190113710 0.99965921665792 15.999 > 59 93 O 0.00000000000000 0.50397939013423 0.74902214220222 15.999 > 61 94 O 0.50000000000000 0.50397939013423 0.74902214220222 15.999 > 61 95 O 0.00000000000000 0.74047512931338 0.27851417061837 15.999 > 63 96 O 0.50000000000000 0.74047512931338 0.27851417061837 15.999 > 63 97 O 0.00000000000000 0.75952487068662 0.77851417061837 15.999 > 65 98 O 0.50000000000000 0.75952487068662 0.77851417061837 15.999 > 65 99 O 0.00000000000000 0.99602060986577 0.24902214220222 15.999 > 67 100 O 0.50000000000000 0.99602060986577 0.24902214220222 15.999 > 67 101 O 0.11117288336374 0.61375809886290 0.49965921665792 15.999 > 69 102 O 0.61117288336374 0.61375809886290 0.49965921665792 15.999 > 69 103 O 0.13882711663626 0.61375809886290 0.00034078334208 15.999 > 71 104 O 0.63882711663626 0.61375809886290 0.00034078334208 15.999 > 71 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.4467886 0.0000000 0.0000000 0.0000000 3.4503496 0.0000000 0.0000000 0.0000000 3.4731757 -------------------------- Born effective charges -------------------------- 1 Ca 2.4200886 0.0000000 0.4343075 0.0000000 2.8956035 0.0000000 -0.0167164 0.0000000 2.6446614 2 Ca 3.3906795 0.0000000 0.0000000 0.0000000 2.0239620 -0.2050767 0.0000000 -0.3623245 2.7707702 3 Ca 2.4200886 0.0000000 -0.4343075 0.0000000 2.8956035 0.0000000 0.0167164 0.0000000 2.6446614 4 Ca 2.4200886 0.0000000 -0.4343075 0.0000000 2.8956035 0.0000000 0.0167164 0.0000000 2.6446614 5 Ca 3.3906795 0.0000000 0.0000000 0.0000000 2.0239620 0.2050767 0.0000000 0.3623245 2.7707702 6 Ca 2.4200886 0.0000000 0.4343075 0.0000000 2.8956035 0.0000000 -0.0167164 0.0000000 2.6446614 7 Ta 3.5240384 0.0000000 0.0000000 0.0000000 3.8612523 -0.2155167 0.0000000 -0.1094087 3.7634778 8 Ta 3.5240384 0.0000000 0.0000000 0.0000000 3.8612523 0.2155167 0.0000000 0.1094087 3.7634778 9 Ta 3.5240384 0.0000000 0.0000000 0.0000000 3.8612523 -0.2155167 0.0000000 -0.1094087 3.7634778 10 Ta 3.5240384 0.0000000 0.0000000 0.0000000 3.8612523 0.2155167 0.0000000 0.1094087 3.7634778 11 O -2.4149033 -0.1337013 -0.9739030 -0.1326066 -1.1441074 0.0302502 -0.8969812 -0.0718621 -2.0078169 12 O -2.4149033 0.1337013 -0.9739030 0.1326066 -1.1441074 -0.0302502 -0.8969812 0.0718621 -2.0078169 13 O -1.3620447 0.0000000 0.0000000 0.0000000 -2.4711824 -0.9117774 0.0000000 -0.9762584 -2.3754603 14 O -1.3620447 0.0000000 0.0000000 0.0000000 -2.4711824 0.9117774 0.0000000 0.9762584 -2.3754603 15 O -1.4476155 0.0000000 0.0000000 0.0000000 -3.0094397 0.9680412 0.0000000 1.0475933 -1.4024302 16 O -1.4476155 0.0000000 0.0000000 0.0000000 -3.0094397 -0.9680412 0.0000000 -1.0475933 -1.4024302 17 O -2.4149033 0.1337013 0.9739030 0.1326066 -1.1441074 0.0302502 0.8969812 -0.0718621 -2.0078169 18 O -2.4149033 -0.1337013 0.9739030 -0.1326066 -1.1441074 -0.0302502 0.8969812 0.0718621 -2.0078169 19 O -2.4149033 -0.1337013 0.9739030 -0.1326066 -1.1441074 -0.0302502 0.8969812 0.0718621 -2.0078169 20 O -2.4149033 0.1337013 0.9739030 0.1326066 -1.1441074 0.0302502 0.8969812 -0.0718621 -2.0078169 21 O -1.3620447 0.0000000 0.0000000 0.0000000 -2.4711824 -0.9117774 0.0000000 -0.9762584 -2.3754603 22 O -1.4476155 0.0000000 0.0000000 0.0000000 -3.0094397 0.9680412 0.0000000 1.0475933 -1.4024302 23 O -1.4476155 0.0000000 0.0000000 0.0000000 -3.0094397 -0.9680412 0.0000000 -1.0475933 -1.4024302 24 O -1.3620447 0.0000000 0.0000000 0.0000000 -2.4711824 0.9117774 0.0000000 0.9762584 -2.3754603 25 O -2.4149033 0.1337013 -0.9739030 0.1326066 -1.1441074 -0.0302502 -0.8969812 0.0718621 -2.0078169 26 O -2.4149033 -0.1337013 -0.9739030 -0.1326066 -1.1441074 0.0302502 -0.8969812 -0.0718621 -2.0078169 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) 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 5 ] 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: 0.57, Number of G-points: 295, Lambda: 0.11 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: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 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 1.979 ( 0.000 0.000 0.000) 0.000 2.131 ( 0.000 0.000 0.000) 0.000 2.171 ( 0.000 0.000 0.000) 0.000 2.313 ( 0.000 0.000 0.000) 0.000 2.828 ( 0.000 0.000 0.000) 0.000 3.064 ( 0.000 0.000 0.000) 0.000 3.217 ( 0.000 0.000 0.000) 0.000 3.381 ( 0.000 0.000 0.000) 0.000 3.481 ( 0.000 0.000 0.000) 0.000 3.516 ( 0.000 0.000 0.000) 0.000 3.594 ( 0.000 0.000 0.000) 0.000 3.728 ( 0.000 0.000 0.000) 0.000 3.735 ( 0.000 0.000 0.000) 0.000 4.142 ( 0.000 0.000 0.000) 0.000 4.337 ( 0.000 0.000 0.000) 0.000 4.514 ( 0.000 0.000 0.000) 0.000 4.916 ( 0.000 0.000 0.000) 0.000 5.627 ( 0.000 0.000 0.000) 0.000 5.692 ( 0.000 0.000 0.000) 0.000 5.705 ( 0.000 0.000 0.000) 0.000 5.794 ( 0.000 0.000 0.000) 0.000 5.902 ( 0.000 0.000 0.000) 0.000 6.611 ( 0.000 0.000 0.000) 0.000 6.633 ( 0.000 0.000 0.000) 0.000 6.643 ( 0.000 0.000 0.000) 0.000 6.993 ( 0.000 0.000 0.000) 0.000 7.083 ( 0.000 0.000 0.000) 0.000 7.443 ( 0.000 0.000 0.000) 0.000 7.451 ( 0.000 0.000 0.000) 0.000 7.604 ( 0.000 0.000 0.000) 0.000 7.619 ( 0.000 0.000 0.000) 0.000 7.721 ( 0.000 0.000 0.000) 0.000 7.953 ( 0.000 0.000 0.000) 0.000 8.030 ( 0.000 0.000 0.000) 0.000 8.101 ( 0.000 0.000 0.000) 0.000 8.102 ( 0.000 0.000 0.000) 0.000 8.129 ( 0.000 0.000 0.000) 0.000 8.407 ( 0.000 0.000 0.000) 0.000 8.941 ( 0.000 0.000 0.000) 0.000 8.999 ( 0.000 0.000 0.000) 0.000 9.072 ( 0.000 0.000 0.000) 0.000 9.123 ( 0.000 0.000 0.000) 0.000 9.178 ( 0.000 0.000 0.000) 0.000 9.757 ( 0.000 0.000 0.000) 0.000 9.806 ( 0.000 0.000 0.000) 0.000 10.267 ( 0.000 0.000 0.000) 0.000 10.349 ( 0.000 0.000 0.000) 0.000 10.400 ( 0.000 0.000 0.000) 0.000 10.617 ( 0.000 0.000 0.000) 0.000 10.949 ( 0.000 0.000 0.000) 0.000 11.060 ( 0.000 0.000 0.000) 0.000 11.398 ( 0.000 0.000 0.000) 0.000 11.453 ( 0.000 0.000 0.000) 0.000 11.510 ( 0.000 0.000 0.000) 0.000 11.614 ( 0.000 0.000 0.000) 0.000 11.801 ( 0.000 0.000 0.000) 0.000 11.843 ( 0.000 0.000 0.000) 0.000 12.468 ( 0.000 0.000 0.000) 0.000 12.600 ( 0.000 0.000 0.000) 0.000 19.351 ( 0.000 0.000 0.000) 0.000 19.475 ( 0.000 0.000 0.000) 0.000 19.577 ( 0.000 0.000 0.000) 0.000 20.560 ( 0.000 0.000 0.000) 0.000 21.389 ( 0.000 0.000 0.000) 0.000 21.413 ( 0.000 0.000 0.000) 0.000 21.849 ( 0.000 0.000 0.000) 0.000 21.915 ( 0.000 0.000 0.000) 0.000 21.940 ( 0.000 0.000 0.000) 0.000 21.983 ( 0.000 0.000 0.000) 0.000 22.623 ( 0.000 0.000 0.000) 0.000 23.789 ( 0.000 0.000 0.000) 0.000 25.219 ( 0.000 0.000 0.000) 0.000 25.439 ( 0.000 0.000 0.000) 0.000 25.476 ( 0.000 0.000 0.000) 0.000 25.663 ( 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: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.567 ( 26.022 -7.870 0.000) 27.187 0.587 ( 26.476 -9.152 0.000) 28.014 1.119 ( 43.756 -26.729 0.000) 51.274 1.952 ( -2.605 -0.409 0.000) 2.637 2.106 ( -2.367 0.103 0.000) 2.369 2.214 ( 1.398 -6.339 0.000) 6.492 2.410 ( 8.690 -1.206 0.000) 8.773 2.851 ( 3.578 3.818 0.000) 5.232 3.059 ( -5.294 -5.499 0.000) 7.633 3.162 ( -3.449 3.641 0.000) 5.015 3.306 ( -3.202 2.567 0.000) 4.104 3.381 ( -6.016 1.384 0.000) 6.174 3.571 ( -7.055 -7.146 0.000) 10.042 3.644 ( -0.049 -0.024 0.000) 0.054 3.720 ( 10.054 1.106 0.000) 10.115 3.899 ( 10.199 -5.021 0.000) 11.368 4.179 ( 11.984 14.208 0.000) 18.587 4.541 ( 8.701 -18.833 0.000) 20.746 4.581 ( 11.189 3.683 0.000) 11.780 5.138 ( 9.325 11.192 0.000) 14.567 5.552 ( -5.630 4.623 0.000) 7.285 5.637 ( -1.855 10.636 0.000) 10.796 5.700 ( 2.042 3.661 0.000) 4.192 5.810 ( -1.558 -8.289 0.000) 8.434 5.940 ( -3.785 -8.902 0.000) 9.673 6.239 ( -20.227 -1.895 0.000) 20.315 6.679 ( 8.981 8.823 0.000) 12.590 6.997 ( 14.626 -4.742 0.000) 15.375 7.027 ( 6.187 5.417 0.000) 8.223 7.253 ( 6.075 8.794 0.000) 10.688 7.365 ( -7.651 0.633 0.000) 7.677 7.570 ( 3.048 7.787 0.000) 8.363 7.623 ( -1.780 6.788 0.000) 7.018 7.681 ( 2.536 -3.402 0.000) 4.243 7.762 ( -7.538 -10.000 0.000) 12.523 7.927 ( -5.482 -4.201 0.000) 6.907 8.049 ( 0.742 6.215 0.000) 6.259 8.135 ( 4.049 0.349 0.000) 4.064 8.170 ( 7.336 -4.729 0.000) 8.728 8.341 ( 2.339 -1.759 0.000) 2.927 8.816 ( -16.042 -27.424 0.000) 31.772 8.940 ( -0.391 1.126 0.000) 1.192 9.009 ( 0.419 -1.272 0.000) 1.339 9.065 ( -6.867 -0.815 0.000) 6.915 9.166 ( -3.072 -3.210 0.000) 4.443 9.194 ( 9.692 -3.642 0.000) 10.354 9.722 ( -10.057 -2.483 0.000) 10.359 10.218 ( 3.819 13.405 0.000) 13.938 10.227 ( -4.652 -1.170 0.000) 4.797 10.328 ( -7.422 -1.777 0.000) 7.632 10.387 ( -1.412 1.428 0.000) 2.008 10.642 ( 1.611 -0.832 0.000) 1.813 10.934 ( -0.778 1.548 0.000) 1.733 10.997 ( -5.541 1.557 0.000) 5.755 11.325 ( -5.423 -4.247 0.000) 6.888 11.578 ( -3.298 0.681 0.000) 3.368 11.649 ( 10.071 5.040 0.000) 11.262 11.742 ( -5.965 0.233 0.000) 5.969 11.814 ( -5.949 -10.923 0.000) 12.437 12.418 ( 23.246 32.980 0.000) 40.349 12.474 ( 0.788 0.185 0.000) 0.809 12.613 ( -0.700 -2.827 0.000) 2.912 19.394 ( 4.592 0.263 0.000) 4.600 19.587 ( 1.069 -0.071 0.000) 1.071 19.772 ( -25.749 -47.403 0.000) 53.945 20.438 ( -10.789 1.392 0.000) 10.878 21.425 ( 1.005 -0.255 0.000) 1.036 21.712 ( -8.871 -0.482 0.000) 8.884 21.887 ( -3.093 -0.759 0.000) 3.184 22.022 ( 8.164 0.974 0.000) 8.222 22.120 ( 9.215 3.829 0.000) 9.979 22.735 ( 11.896 -2.021 0.000) 12.067 23.355 ( 21.822 49.265 0.000) 53.882 24.521 ( -13.890 -16.823 0.000) 21.816 25.234 ( 1.311 -0.505 0.000) 1.405 25.448 ( 1.134 0.360 0.000) 1.190 25.522 ( -6.788 -9.514 0.000) 11.687 25.656 ( -1.486 -1.276 0.000) 1.958 ======================= Grid point 2 (3/63) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.111 ( 25.390 -5.827 0.000) 26.050 1.151 ( 25.284 -7.442 0.000) 26.357 1.924 ( -1.711 -3.364 0.000) 3.774 2.056 ( -2.991 -0.473 0.000) 3.028 2.096 ( 33.694 -22.288 0.000) 40.399 2.337 ( 2.415 -9.780 0.000) 10.074 2.572 ( 5.211 1.485 0.000) 5.418 2.855 ( 4.897 8.509 0.000) 9.818 2.929 ( -14.771 -6.351 0.000) 16.078 3.079 ( -0.191 4.958 0.000) 4.962 3.257 ( -0.756 0.861 0.000) 1.145 3.259 ( -5.610 0.017 0.000) 5.610 3.486 ( -9.454 -8.285 0.000) 12.570 3.658 ( 0.421 -5.030 0.000) 5.048 3.873 ( 5.663 4.012 0.000) 6.940 4.206 ( 16.160 -8.027 0.000) 18.043 4.320 ( 16.463 9.692 0.000) 19.104 4.867 ( 4.992 -7.344 0.000) 8.880 4.902 ( 26.124 3.023 0.000) 26.298 5.180 ( 6.716 9.787 0.000) 11.870 5.360 ( -5.801 0.934 0.000) 5.876 5.515 ( -0.442 9.053 0.000) 9.064 5.632 ( -4.248 6.235 0.000) 7.545 5.865 ( -6.169 -11.531 0.000) 13.077 5.949 ( -12.185 -4.987 0.000) 13.166 6.088 ( 11.063 -7.994 0.000) 13.649 6.763 ( 10.906 12.030 0.000) 16.238 7.052 ( -1.746 13.194 0.000) 13.309 7.128 ( -1.935 6.183 0.000) 6.479 7.228 ( 6.432 -1.819 0.000) 6.684 7.313 ( 0.647 0.859 0.000) 1.075 7.557 ( 0.260 2.387 0.000) 2.401 7.567 ( 5.550 9.715 0.000) 11.188 7.739 ( -3.168 -6.935 0.000) 7.624 7.764 ( 1.996 -1.252 0.000) 2.356 7.853 ( -3.556 -2.145 0.000) 4.153 8.014 ( -0.318 0.749 0.000) 0.814 8.230 ( 3.920 -2.901 0.000) 4.877 8.342 ( 5.236 -4.173 0.000) 6.695 8.404 ( 0.469 -4.771 0.000) 4.793 8.783 ( -16.467 1.036 0.000) 16.499 8.814 ( -6.103 -13.215 0.000) 14.556 8.973 ( -2.332 0.450 0.000) 2.375 9.053 ( 3.859 -0.906 0.000) 3.964 9.103 ( -11.555 -8.389 0.000) 14.279 9.449 ( 12.922 -3.050 0.000) 13.277 9.526 ( -10.183 -0.160 0.000) 10.184 10.118 ( -9.803 -2.947 0.000) 10.237 10.154 ( 0.529 6.778 0.000) 6.799 10.221 ( -5.460 -3.307 0.000) 6.383 10.353 ( 3.941 8.657 0.000) 9.512 10.684 ( 2.190 -0.727 0.000) 2.308 10.848 ( -8.553 0.749 0.000) 8.585 10.897 ( -0.768 2.255 0.000) 2.383 11.303 ( -1.420 -3.341 0.000) 3.630 11.486 ( -5.576 1.376 0.000) 5.744 11.600 ( -11.703 -6.118 0.000) 13.205 11.602 ( -8.352 -0.650 0.000) 8.377 11.977 ( 13.254 0.193 0.000) 13.255 12.496 ( 0.116 -2.933 0.000) 2.935 12.523 ( 16.581 21.478 0.000) 27.134 12.610 ( -3.667 -4.088 0.000) 5.491 19.503 ( 7.710 1.679 0.000) 7.891 19.620 ( 2.207 -0.417 0.000) 2.246 19.772 ( -12.171 -23.091 0.000) 26.103 20.200 ( -12.176 1.428 0.000) 12.260 21.445 ( 1.062 0.743 0.000) 1.296 21.575 ( -7.365 -2.305 0.000) 7.717 21.839 ( -3.657 -3.484 0.000) 5.051 22.108 ( 2.957 7.410 0.000) 7.978 22.257 ( 14.034 6.386 0.000) 15.418 23.082 ( 19.188 -6.450 0.000) 20.243 23.223 ( 0.898 19.311 0.000) 19.331 24.390 ( -11.322 -3.864 0.000) 11.963 25.274 ( 2.321 -0.634 0.000) 2.406 25.473 ( 2.033 0.747 0.000) 2.165 25.483 ( -4.676 -4.112 0.000) 6.227 25.633 ( -2.754 -1.989 0.000) 3.397 ======================= Grid point 3 (4/63) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.615 ( 24.117 -3.091 0.000) 24.314 1.645 ( 21.316 -2.778 0.000) 21.496 1.973 ( 1.045 -9.386 0.000) 9.444 2.004 ( -3.713 -0.952 0.000) 3.833 2.375 ( -8.615 -2.430 0.000) 8.951 2.492 ( -6.572 8.719 0.000) 10.919 2.747 ( -0.338 -13.078 0.000) 13.082 2.770 ( 8.105 -12.307 0.000) 14.736 2.882 ( 2.376 6.201 0.000) 6.640 3.065 ( 5.230 6.208 0.000) 8.118 3.204 ( -2.426 -4.907 0.000) 5.474 3.232 ( 1.097 5.067 0.000) 5.185 3.430 ( -4.705 -8.634 0.000) 9.832 3.668 ( -5.239 0.891 0.000) 5.314 3.960 ( 8.054 -6.222 0.000) 10.178 4.564 ( 15.341 10.813 0.000) 18.769 4.608 ( 18.205 -5.529 0.000) 19.026 4.722 ( -9.165 6.796 0.000) 11.409 5.197 ( 2.386 4.605 0.000) 5.187 5.369 ( -5.078 -3.459 0.000) 6.144 5.374 ( 18.377 -1.072 0.000) 18.409 5.434 ( -5.172 0.745 0.000) 5.226 5.469 ( 2.102 10.796 0.000) 10.998 5.809 ( -2.506 -10.575 0.000) 10.868 5.972 ( 0.130 -12.784 0.000) 12.784 6.432 ( 14.470 -1.349 0.000) 14.533 6.768 ( -5.745 10.349 0.000) 11.837 6.835 ( 9.125 10.725 0.000) 14.082 7.084 ( -2.386 3.412 0.000) 4.164 7.277 ( -2.966 -1.680 0.000) 3.409 7.326 ( 2.669 0.650 0.000) 2.747 7.539 ( 2.820 14.410 0.000) 14.683 7.577 ( 1.450 -1.690 0.000) 2.227 7.695 ( -7.812 -3.137 0.000) 8.418 7.812 ( 6.192 -2.027 0.000) 6.515 7.919 ( 7.375 4.317 0.000) 8.546 8.017 ( -2.631 -6.482 0.000) 6.995 8.260 ( -5.840 1.637 0.000) 6.065 8.432 ( -2.024 -7.321 0.000) 7.596 8.451 ( 5.225 3.909 0.000) 6.525 8.480 ( -11.863 -6.232 0.000) 13.400 8.814 ( -19.438 -4.987 0.000) 20.068 8.848 ( 0.023 -4.623 0.000) 4.623 8.966 ( -5.076 -2.203 0.000) 5.533 9.185 ( 8.160 -2.408 0.000) 8.508 9.418 ( -1.477 1.927 0.000) 2.428 9.678 ( 9.625 1.442 0.000) 9.733 9.939 ( -12.315 -3.968 0.000) 12.939 10.116 ( 1.680 3.552 0.000) 3.929 10.185 ( -3.742 -4.611 0.000) 5.939 10.384 ( 8.379 7.856 0.000) 11.486 10.653 ( -8.651 -0.064 0.000) 8.651 10.785 ( 4.366 -1.270 0.000) 4.547 10.878 ( 0.879 1.253 0.000) 1.530 11.313 ( -0.874 -0.051 0.000) 0.876 11.343 ( -7.837 0.821 0.000) 7.880 11.434 ( -10.261 -5.666 0.000) 11.722 11.481 ( -5.259 -0.692 0.000) 5.304 12.214 ( 14.015 3.844 0.000) 14.533 12.520 ( -4.394 -5.614 0.000) 7.129 12.564 ( -5.424 -7.315 0.000) 9.107 12.585 ( 10.686 16.969 0.000) 20.053 19.625 ( 8.561 4.892 0.000) 9.860 19.675 ( 1.895 -2.630 0.000) 3.241 19.782 ( -6.080 -12.897 0.000) 14.258 19.985 ( -9.605 0.945 0.000) 9.651 21.444 ( 0.815 2.491 0.000) 2.621 21.485 ( -5.270 -3.120 0.000) 6.125 21.845 ( -1.830 -8.156 0.000) 8.359 22.034 ( 1.294 12.994 0.000) 13.058 22.487 ( 15.341 3.051 0.000) 15.641 23.011 ( -9.277 7.225 0.000) 11.759 23.509 ( 18.574 -7.106 0.000) 19.887 24.180 ( -12.410 2.148 0.000) 12.594 25.328 ( 2.932 -0.224 0.000) 2.941 25.435 ( -3.765 -2.022 0.000) 4.274 25.507 ( 2.744 1.179 0.000) 2.987 25.595 ( -3.447 -2.012 0.000) 3.991 ======================= Grid point 4 (5/63) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.911 ( -6.228 0.379 0.000) 6.240 1.911 ( 6.228 -0.379 0.000) 6.240 2.057 ( -17.141 2.429 0.000) 17.312 2.057 ( 17.141 -2.429 0.000) 17.312 2.222 ( 8.235 -11.667 0.000) 14.280 2.222 ( -8.235 11.667 0.000) 14.280 2.814 ( -0.972 -11.155 0.000) 11.197 2.814 ( 0.972 11.155 0.000) 11.197 3.028 ( 3.824 -6.996 0.000) 7.973 3.028 ( -3.824 6.996 0.000) 7.973 3.228 ( -3.157 -6.304 0.000) 7.050 3.228 ( 3.157 6.304 0.000) 7.050 3.507 ( 4.654 -6.875 0.000) 8.302 3.507 ( -4.654 6.875 0.000) 8.302 4.286 ( 12.621 -16.017 0.000) 20.392 4.286 ( -12.621 16.017 0.000) 20.392 4.844 ( -3.654 -1.293 0.000) 3.876 4.844 ( 3.654 1.293 0.000) 3.876 5.201 ( -9.208 -3.580 0.000) 9.879 5.201 ( 9.208 3.580 0.000) 9.879 5.362 ( -1.000 -0.259 0.000) 1.033 5.362 ( 1.000 0.259 0.000) 1.033 5.750 ( -14.259 -4.466 0.000) 14.942 5.750 ( 14.259 4.466 0.000) 14.942 6.263 ( 9.580 -19.598 0.000) 21.814 6.263 ( -9.580 19.598 0.000) 21.814 6.876 ( -1.347 -6.129 0.000) 6.276 6.876 ( 1.347 6.129 0.000) 6.276 7.111 ( -12.805 1.054 0.000) 12.849 7.111 ( 12.805 -1.054 0.000) 12.849 7.401 ( 0.987 -9.663 0.000) 9.714 7.401 ( -0.987 9.663 0.000) 9.714 7.621 ( -3.374 -1.856 0.000) 3.851 7.621 ( 3.374 1.856 0.000) 3.851 7.947 ( 1.288 -4.320 0.000) 4.508 7.947 ( -1.288 4.320 0.000) 4.508 8.074 ( 4.570 -5.376 0.000) 7.056 8.074 ( -4.570 5.376 0.000) 7.056 8.450 ( -5.760 -10.473 0.000) 11.952 8.450 ( 5.760 10.473 0.000) 11.952 8.545 ( 7.123 -3.942 0.000) 8.141 8.545 ( -7.123 3.942 0.000) 8.141 8.903 ( -3.338 -0.051 0.000) 3.339 8.903 ( 3.338 0.051 0.000) 3.339 9.350 ( 5.188 -2.711 0.000) 5.853 9.350 ( -5.188 2.711 0.000) 5.853 9.788 ( -8.238 -5.007 0.000) 9.640 9.788 ( 8.238 5.007 0.000) 9.640 10.149 ( -4.802 -3.906 0.000) 6.190 10.149 ( 4.802 3.906 0.000) 6.190 10.495 ( -9.457 -3.415 0.000) 10.055 10.495 ( 9.457 3.415 0.000) 10.055 10.876 ( -2.505 -0.192 0.000) 2.513 10.876 ( 2.505 0.192 0.000) 2.513 11.253 ( 0.416 -0.619 0.000) 0.746 11.253 ( -0.416 0.619 0.000) 0.746 11.413 ( 1.789 -1.366 0.000) 2.251 11.413 ( -1.789 1.366 0.000) 2.251 12.408 ( -11.446 -4.953 0.000) 12.472 12.408 ( 11.446 4.953 0.000) 12.472 12.584 ( -5.780 -13.150 0.000) 14.364 12.584 ( 5.780 13.150 0.000) 14.364 19.701 ( -6.075 -8.168 0.000) 10.179 19.701 ( 6.075 8.168 0.000) 10.179 19.834 ( -4.703 2.022 0.000) 5.119 19.834 ( 4.703 -2.022 0.000) 5.119 21.444 ( -2.617 -3.125 0.000) 4.076 21.444 ( 2.617 3.125 0.000) 4.076 21.924 ( -0.878 -12.039 0.000) 12.071 21.924 ( 0.878 12.039 0.000) 12.071 22.751 ( -14.205 0.636 0.000) 14.219 22.751 ( 14.205 -0.636 0.000) 14.219 23.887 ( -15.255 5.531 0.000) 16.227 23.887 ( 15.255 -5.531 0.000) 16.227 25.384 ( -3.290 -0.690 0.000) 3.361 25.384 ( 3.290 0.690 0.000) 3.361 25.550 ( -3.334 -1.638 0.000) 3.715 25.550 ( 3.334 1.638 0.000) 3.715 ======================= Grid point 10 (6/63) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.050 ( 28.138 0.000 0.000) 28.138 1.095 ( 29.004 0.000 0.000) 29.004 1.829 ( 41.258 0.000 0.000) 41.258 1.890 ( -3.216 -0.000 0.000) 3.216 2.048 ( -3.702 -0.000 0.000) 3.702 2.224 ( 3.871 0.000 0.000) 3.871 2.594 ( 9.730 0.000 0.000) 9.730 2.865 ( -13.819 -0.000 0.000) 13.819 2.978 ( 6.677 0.000 0.000) 6.677 3.088 ( -4.600 -0.000 0.000) 4.600 3.267 ( -7.038 -0.000 0.000) 7.038 3.279 ( -0.228 -0.000 0.000) 0.228 3.385 ( -8.562 -0.000 0.000) 8.562 3.605 ( 1.180 0.000 0.000) 1.180 3.938 ( -0.819 -0.000 0.000) 0.819 4.093 ( 22.182 0.000 0.000) 22.182 4.535 ( 8.902 0.000 0.000) 8.902 4.647 ( 20.760 0.000 0.000) 20.760 4.925 ( 23.836 0.000 0.000) 23.836 5.301 ( 2.860 0.000 0.000) 2.860 5.446 ( -7.855 -0.000 0.000) 7.855 5.635 ( -5.322 -0.000 0.000) 5.322 5.702 ( -13.444 -0.000 0.000) 13.444 5.780 ( -4.839 -0.000 0.000) 4.839 5.878 ( -6.874 -0.000 0.000) 6.874 5.928 ( 15.535 0.000 0.000) 15.535 6.911 ( 9.290 0.000 0.000) 9.290 7.160 ( 0.183 0.000 0.000) 0.183 7.205 ( 9.124 0.000 0.000) 9.124 7.278 ( -3.156 -0.000 0.000) 3.156 7.280 ( -2.308 -0.000 0.000) 2.308 7.572 ( -5.721 -0.000 0.000) 5.721 7.666 ( 1.840 0.000 0.000) 1.840 7.694 ( 3.979 0.000 0.000) 3.979 7.715 ( -3.849 -0.000 0.000) 3.849 7.770 ( 1.252 0.000 0.000) 1.252 8.099 ( -0.083 -0.000 0.000) 0.083 8.142 ( -7.115 -0.000 0.000) 7.115 8.252 ( 6.971 0.000 0.000) 6.971 8.403 ( 12.199 0.000 0.000) 12.199 8.661 ( 2.247 0.000 0.000) 2.247 8.815 ( -14.536 -0.000 0.000) 14.536 8.983 ( -15.757 -0.000 0.000) 15.757 8.984 ( -1.311 -0.000 0.000) 1.311 9.047 ( 3.957 0.000 0.000) 3.957 9.418 ( 14.281 0.000 0.000) 14.281 9.526 ( -7.714 -0.000 0.000) 7.714 10.081 ( -10.557 -0.000 0.000) 10.557 10.193 ( -5.174 -0.000 0.000) 5.174 10.235 ( -4.375 -0.000 0.000) 4.375 10.451 ( 5.348 0.000 0.000) 5.348 10.674 ( 2.724 0.000 0.000) 2.724 10.856 ( -10.084 -0.000 0.000) 10.084 10.923 ( -1.321 -0.000 0.000) 1.321 11.242 ( -1.232 -0.000 0.000) 1.232 11.504 ( -4.763 -0.000 0.000) 4.763 11.540 ( -10.552 -0.000 0.000) 10.552 11.589 ( -9.961 -0.000 0.000) 9.961 11.983 ( 16.365 0.000 0.000) 16.365 12.469 ( -1.554 -0.000 0.000) 1.554 12.566 ( -3.214 -0.000 0.000) 3.214 12.802 ( 8.690 0.000 0.000) 8.690 19.464 ( -0.537 -0.000 0.000) 0.537 19.520 ( 8.536 0.000 0.000) 8.536 19.621 ( 2.602 0.000 0.000) 2.602 20.216 ( -12.655 -0.000 0.000) 12.655 21.452 ( 1.815 0.000 0.000) 1.815 21.551 ( -7.620 -0.000 0.000) 7.620 21.798 ( -5.308 -0.000 0.000) 5.308 22.169 ( 6.875 0.000 0.000) 6.875 22.351 ( 11.299 0.000 0.000) 11.299 23.003 ( 18.367 0.000 0.000) 18.367 23.483 ( -15.712 -0.000 0.000) 15.712 24.325 ( -3.343 -0.000 0.000) 3.343 25.267 ( 2.535 0.000 0.000) 2.535 25.426 ( -2.006 -0.000 0.000) 2.006 25.481 ( 2.121 0.000 0.000) 2.121 25.613 ( -2.541 -0.000 0.000) 2.541 ======================= Grid point 11 (7/63) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.564 ( 25.763 -1.570 0.000) 25.810 1.612 ( 25.818 -1.071 0.000) 25.840 1.855 ( -1.393 -1.946 0.000) 2.393 1.984 ( -3.288 -0.749 0.000) 3.372 2.306 ( 4.783 -4.036 0.000) 6.259 2.533 ( 19.781 -6.274 0.000) 20.752 2.577 ( -12.432 -5.090 0.000) 13.434 2.667 ( -0.047 6.959 0.000) 6.959 3.006 ( 2.125 5.216 0.000) 5.632 3.081 ( -2.185 -3.859 0.000) 4.434 3.147 ( -5.411 -1.148 0.000) 5.532 3.303 ( 3.435 0.678 0.000) 3.502 3.312 ( 1.245 -1.429 0.000) 1.895 3.665 ( 2.336 -0.548 0.000) 2.400 3.885 ( -2.178 -1.695 0.000) 2.760 4.532 ( 22.623 -1.964 0.000) 22.708 4.684 ( 11.960 4.495 0.000) 12.777 4.988 ( 8.085 11.244 0.000) 13.849 5.231 ( -11.379 -1.239 0.000) 11.446 5.277 ( 0.589 3.772 0.000) 3.818 5.347 ( 10.962 -2.185 0.000) 11.177 5.452 ( -10.257 -10.768 0.000) 14.871 5.535 ( -5.110 -5.598 0.000) 7.580 5.699 ( 6.617 9.377 0.000) 11.476 5.889 ( 0.969 0.308 0.000) 1.016 6.313 ( 19.418 -6.560 0.000) 20.496 6.971 ( -11.621 5.093 0.000) 12.688 7.017 ( 5.806 5.826 0.000) 8.225 7.154 ( -7.389 4.575 0.000) 8.691 7.264 ( -3.497 1.218 0.000) 3.703 7.316 ( 0.079 0.290 0.000) 0.300 7.536 ( 2.256 -2.691 0.000) 3.512 7.551 ( -12.278 -8.294 0.000) 14.817 7.726 ( -0.957 -6.160 0.000) 6.234 7.748 ( 4.432 5.723 0.000) 7.238 7.931 ( 7.998 -0.581 0.000) 8.019 8.007 ( 2.434 6.866 0.000) 7.285 8.207 ( 2.153 -11.528 0.000) 11.728 8.350 ( 2.757 2.046 0.000) 3.433 8.470 ( -17.404 6.199 0.000) 18.475 8.605 ( 11.157 7.099 0.000) 13.225 8.683 ( -15.294 -7.448 0.000) 17.011 8.753 ( 5.188 -4.855 0.000) 7.106 8.943 ( -3.627 -0.405 0.000) 3.649 9.153 ( 6.936 -0.797 0.000) 6.981 9.446 ( -1.542 0.713 0.000) 1.699 9.674 ( 11.737 -0.705 0.000) 11.758 9.864 ( -13.608 -2.412 0.000) 13.820 10.128 ( -3.171 -1.403 0.000) 3.467 10.170 ( -0.396 1.541 0.000) 1.591 10.533 ( 6.419 5.212 0.000) 8.268 10.646 ( -11.969 -0.359 0.000) 11.975 10.764 ( 6.516 -0.627 0.000) 6.546 10.895 ( -0.958 0.556 0.000) 1.108 11.266 ( 1.363 -3.415 0.000) 3.677 11.371 ( -8.018 -0.638 0.000) 8.044 11.377 ( -8.196 2.490 0.000) 8.566 11.438 ( -6.236 -3.067 0.000) 6.949 12.275 ( 15.525 1.765 0.000) 15.625 12.425 ( -4.558 -2.976 0.000) 5.444 12.479 ( -7.276 -1.720 0.000) 7.476 12.879 ( 5.753 9.574 0.000) 11.170 19.496 ( -2.262 -8.480 0.000) 8.776 19.689 ( 4.750 -0.455 0.000) 4.772 19.694 ( 10.771 1.792 0.000) 10.919 20.000 ( -10.080 0.470 0.000) 10.091 21.439 ( -5.201 -1.313 0.000) 5.364 21.482 ( 1.771 1.138 0.000) 2.105 21.719 ( -4.470 -3.655 0.000) 5.774 22.234 ( 2.332 5.733 0.000) 6.189 22.540 ( 11.113 1.824 0.000) 11.262 23.128 ( -18.579 3.534 0.000) 18.912 23.389 ( 20.174 -3.850 0.000) 20.538 24.220 ( -8.197 1.413 0.000) 8.318 25.325 ( 3.491 -0.100 0.000) 3.492 25.398 ( -2.075 -1.299 0.000) 2.448 25.525 ( 2.938 0.509 0.000) 2.981 25.565 ( -3.078 -0.850 0.000) 3.193 ======================= Grid point 12 (8/63) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.851 ( -4.538 -5.201 0.000) 6.902 1.868 ( -3.706 -3.128 0.000) 4.850 2.053 ( 19.766 -1.490 0.000) 19.822 2.073 ( 20.899 2.600 0.000) 21.060 2.167 ( -12.737 4.797 0.000) 13.611 2.483 ( -6.993 13.303 0.000) 15.029 2.576 ( 3.838 -11.824 0.000) 12.431 2.876 ( 4.949 -6.650 0.000) 8.289 2.985 ( 1.510 5.012 0.000) 5.235 3.063 ( -4.838 -4.520 0.000) 6.621 3.121 ( -1.774 -3.915 0.000) 4.298 3.353 ( 4.240 5.720 0.000) 7.120 3.424 ( 9.140 -0.158 0.000) 9.141 3.624 ( -2.155 3.951 0.000) 4.500 4.012 ( 7.974 -10.370 0.000) 13.082 4.597 ( -16.695 13.961 0.000) 21.764 4.859 ( 6.090 1.762 0.000) 6.340 4.949 ( 13.048 8.389 0.000) 15.513 5.088 ( -11.064 -5.758 0.000) 12.473 5.247 ( 5.727 2.284 0.000) 6.166 5.336 ( -9.637 -2.016 0.000) 9.845 5.359 ( -3.726 -0.695 0.000) 3.790 5.702 ( -3.240 -7.448 0.000) 8.122 5.892 ( 15.638 8.016 0.000) 17.573 5.899 ( 5.309 -10.436 0.000) 11.708 6.551 ( -4.813 5.428 0.000) 7.254 6.825 ( 0.724 3.086 0.000) 3.170 6.974 ( -3.701 -8.706 0.000) 9.460 7.004 ( -4.005 6.645 0.000) 7.759 7.088 ( -10.292 -1.763 0.000) 10.442 7.303 ( -0.807 -0.358 0.000) 0.883 7.413 ( -13.872 -8.875 0.000) 16.468 7.623 ( 0.503 -2.204 0.000) 2.261 7.703 ( -1.477 9.253 0.000) 9.370 7.759 ( -0.820 -10.244 0.000) 10.277 7.932 ( -7.795 -2.608 0.000) 8.220 8.058 ( 6.103 0.877 0.000) 6.166 8.236 ( -0.397 6.164 0.000) 6.177 8.316 ( -2.482 -2.541 0.000) 3.552 8.474 ( 18.507 -3.012 0.000) 18.750 8.638 ( 4.866 5.648 0.000) 7.455 8.686 ( 8.857 11.018 0.000) 14.137 8.883 ( -2.511 -2.079 0.000) 3.260 8.899 ( 6.559 0.016 0.000) 6.559 9.300 ( 6.094 -2.244 0.000) 6.494 9.404 ( -3.248 2.573 0.000) 4.144 9.662 ( -11.254 -6.297 0.000) 12.896 9.834 ( 6.156 0.017 0.000) 6.156 10.088 ( -3.371 -2.183 0.000) 4.016 10.219 ( 7.000 2.329 0.000) 7.378 10.437 ( -11.741 -2.545 0.000) 12.014 10.587 ( 5.559 5.575 0.000) 7.873 10.873 ( -2.130 -0.073 0.000) 2.131 10.878 ( 2.228 -0.004 0.000) 2.228 11.263 ( 0.802 1.798 0.000) 1.969 11.275 ( -0.170 1.213 0.000) 1.225 11.349 ( 2.671 -4.268 0.000) 5.035 11.394 ( -0.771 -2.899 0.000) 3.000 12.330 ( -10.686 -2.530 0.000) 10.982 12.367 ( -7.860 -7.889 0.000) 11.136 12.505 ( 12.299 4.137 0.000) 12.976 12.841 ( 1.701 11.100 0.000) 11.229 19.526 ( -3.771 -8.142 0.000) 8.973 19.806 ( 7.133 -0.838 0.000) 7.182 19.815 ( -2.877 3.087 0.000) 4.219 19.888 ( 7.252 2.973 0.000) 7.837 21.386 ( -2.546 -2.372 0.000) 3.480 21.499 ( 2.500 2.183 0.000) 3.319 21.717 ( -2.386 -7.942 0.000) 8.293 22.153 ( -1.854 9.679 0.000) 9.855 22.729 ( 9.025 -1.463 0.000) 9.142 22.757 ( -19.271 0.033 0.000) 19.271 23.791 ( 18.750 -3.655 0.000) 19.103 23.990 ( -13.550 4.278 0.000) 14.209 25.370 ( -2.107 -0.646 0.000) 2.204 25.395 ( 4.190 0.397 0.000) 4.209 25.520 ( -2.884 -1.221 0.000) 3.131 25.578 ( 3.641 1.093 0.000) 3.801 ======================= Grid point 13 (9/63) ======================= q-point: (-0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.658 ( -18.748 0.394 0.000) 18.752 1.726 ( -10.090 4.602 0.000) 11.090 2.023 ( 0.701 1.597 0.000) 1.745 2.194 ( -6.542 12.326 0.000) 13.955 2.364 ( 11.158 -3.598 0.000) 11.724 2.424 ( 15.083 2.933 0.000) 15.366 2.749 ( 2.853 -8.092 0.000) 8.580 2.927 ( -9.529 2.749 0.000) 9.917 2.948 ( -6.023 -3.825 0.000) 7.135 2.993 ( 4.304 7.935 0.000) 9.027 3.093 ( -1.802 -7.197 0.000) 7.419 3.345 ( 3.156 9.320 0.000) 9.840 3.600 ( 5.433 6.746 0.000) 8.662 3.631 ( 11.266 -1.861 0.000) 11.419 4.136 ( -17.740 10.329 0.000) 20.528 4.276 ( 3.001 -13.716 0.000) 14.040 4.744 ( -5.120 4.711 0.000) 6.958 4.747 ( -15.290 8.301 0.000) 17.398 5.084 ( -13.672 -5.514 0.000) 14.743 5.272 ( -3.634 -5.500 0.000) 6.592 5.310 ( 7.303 -5.466 0.000) 9.122 5.422 ( -18.899 3.388 0.000) 19.200 5.535 ( 16.585 4.162 0.000) 17.099 5.977 ( 2.514 8.085 0.000) 8.467 6.251 ( 7.628 -16.094 0.000) 17.810 6.295 ( -6.492 14.233 0.000) 15.644 6.665 ( -10.252 -2.659 0.000) 10.591 6.722 ( -12.124 3.431 0.000) 12.600 7.000 ( -7.440 -4.193 0.000) 8.540 7.198 ( 0.443 -18.948 0.000) 18.954 7.253 ( -8.209 -6.921 0.000) 10.738 7.298 ( -0.082 -0.253 0.000) 0.266 7.598 ( -3.542 0.625 0.000) 3.596 7.639 ( -2.408 -8.696 0.000) 9.023 7.816 ( -2.102 -2.293 0.000) 3.111 7.876 ( 1.777 3.715 0.000) 4.118 8.141 ( -3.948 4.987 0.000) 6.361 8.257 ( 14.568 -0.925 0.000) 14.597 8.346 ( 0.433 -2.377 0.000) 2.417 8.617 ( -0.351 6.750 0.000) 6.759 8.701 ( 9.972 13.559 0.000) 16.831 8.876 ( 13.408 1.628 0.000) 13.506 8.944 ( 9.693 5.143 0.000) 10.973 9.034 ( 15.926 4.399 0.000) 16.523 9.246 ( -8.566 3.586 0.000) 9.286 9.381 ( 1.361 -1.494 0.000) 2.021 9.590 ( -6.054 -6.918 0.000) 9.193 9.978 ( 9.824 -0.394 0.000) 9.832 10.049 ( -2.973 -2.756 0.000) 4.054 10.268 ( -10.012 -3.759 0.000) 10.694 10.310 ( 6.387 6.776 0.000) 9.312 10.649 ( 4.168 0.015 0.000) 4.168 10.810 ( -2.557 1.246 0.000) 2.844 10.843 ( -3.892 -2.111 0.000) 4.427 11.293 ( 0.142 -1.584 0.000) 1.591 11.342 ( 6.804 0.513 0.000) 6.823 11.456 ( 5.042 -3.060 0.000) 5.898 11.542 ( 16.012 4.438 0.000) 16.616 12.142 ( -12.060 -2.956 0.000) 12.417 12.287 ( -11.805 -11.832 0.000) 16.714 12.638 ( 6.868 5.842 0.000) 9.017 12.739 ( -0.907 9.005 0.000) 9.050 19.514 ( -5.097 -5.792 0.000) 7.716 19.706 ( -4.431 1.380 0.000) 4.641 19.966 ( 9.284 -0.803 0.000) 9.318 20.023 ( 12.235 9.517 0.000) 15.501 21.388 ( -0.298 -2.905 0.000) 2.920 21.549 ( 5.648 2.821 0.000) 6.314 21.776 ( -1.741 -11.476 0.000) 11.607 22.009 ( -3.549 7.464 0.000) 8.265 22.427 ( -17.715 -2.827 0.000) 17.939 22.877 ( 2.576 -5.503 0.000) 6.077 23.642 ( -18.498 5.724 0.000) 19.364 24.147 ( 17.095 -1.140 0.000) 17.133 25.332 ( -2.122 0.194 0.000) 2.130 25.469 ( 4.805 1.342 0.000) 4.989 25.483 ( -2.321 -1.114 0.000) 2.574 25.635 ( 3.945 1.776 0.000) 4.326 ======================= Grid point 14 (10/63) ======================= q-point: (-0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.254 ( -19.551 7.541 0.000) 20.955 1.400 ( -13.234 16.106 0.000) 20.846 2.011 ( -3.346 5.260 0.000) 6.234 2.056 ( 2.457 -0.257 0.000) 2.471 2.517 ( -6.890 12.639 0.000) 14.395 2.542 ( 3.656 -2.514 0.000) 4.437 2.558 ( -11.909 14.839 0.000) 19.027 2.725 ( -10.536 -2.786 0.000) 10.898 2.901 ( -0.991 -10.906 0.000) 10.951 3.081 ( 12.309 6.169 0.000) 13.769 3.200 ( 2.337 -5.865 0.000) 6.314 3.315 ( 3.934 7.435 0.000) 8.412 3.670 ( 10.224 9.290 0.000) 13.814 3.796 ( -9.430 5.096 0.000) 10.719 3.808 ( 4.033 0.838 0.000) 4.119 4.207 ( -14.282 -2.082 0.000) 14.433 4.352 ( -18.248 5.967 0.000) 19.199 4.761 ( -27.841 -9.420 0.000) 29.391 4.841 ( 9.990 -5.638 0.000) 11.471 5.073 ( -9.307 0.319 0.000) 9.313 5.298 ( -1.853 -9.644 0.000) 9.821 5.546 ( 7.992 -3.470 0.000) 8.713 5.558 ( -3.769 14.541 0.000) 15.021 6.024 ( 10.152 2.205 0.000) 10.389 6.103 ( -0.369 10.659 0.000) 10.666 6.207 ( -11.281 3.984 0.000) 11.964 6.541 ( -8.534 -7.004 0.000) 11.040 6.802 ( 7.817 -11.445 0.000) 13.860 6.922 ( -6.824 -12.348 0.000) 14.108 7.241 ( -2.419 -6.914 0.000) 7.325 7.253 ( -4.093 -0.218 0.000) 4.099 7.326 ( -4.974 -13.903 0.000) 14.766 7.542 ( -1.677 1.325 0.000) 2.137 7.710 ( -2.562 -12.538 0.000) 12.797 7.771 ( -2.017 -0.096 0.000) 2.019 7.890 ( 4.617 6.939 0.000) 8.335 8.016 ( -5.470 0.247 0.000) 5.476 8.344 ( -2.098 0.113 0.000) 2.101 8.432 ( 6.493 11.189 0.000) 12.937 8.526 ( -3.187 4.293 0.000) 5.347 8.820 ( 13.326 6.274 0.000) 14.729 8.967 ( 3.746 -0.057 0.000) 3.747 9.036 ( 1.215 5.589 0.000) 5.719 9.118 ( 4.544 6.895 0.000) 8.257 9.249 ( 5.087 5.443 0.000) 7.450 9.518 ( -3.480 2.490 0.000) 4.279 9.541 ( 17.889 1.365 0.000) 17.941 10.026 ( -4.981 -4.880 0.000) 6.973 10.160 ( 8.550 1.074 0.000) 8.617 10.175 ( -4.021 -7.135 0.000) 8.190 10.339 ( 6.466 7.957 0.000) 10.253 10.687 ( -0.873 -0.824 0.000) 1.201 10.830 ( 4.852 -0.840 0.000) 4.924 10.835 ( -0.399 -4.050 0.000) 4.069 11.316 ( 0.950 -1.771 0.000) 2.009 11.461 ( 5.274 -1.038 0.000) 5.375 11.597 ( 7.405 -1.312 0.000) 7.520 11.736 ( 4.665 5.640 0.000) 7.319 12.003 ( 1.283 3.418 0.000) 3.651 12.150 ( -17.507 -14.294 0.000) 22.602 12.587 ( -3.063 5.849 0.000) 6.602 12.709 ( 3.079 5.277 0.000) 6.110 19.456 ( -5.486 -2.832 0.000) 6.174 19.631 ( -2.596 0.835 0.000) 2.727 20.166 ( 10.856 -1.800 0.000) 11.004 20.169 ( 18.111 14.906 0.000) 23.456 21.417 ( 0.137 -2.194 0.000) 2.198 21.635 ( 6.631 3.468 0.000) 7.483 21.884 ( 0.297 -12.768 0.000) 12.771 21.899 ( -3.017 1.720 0.000) 3.473 22.163 ( -14.347 -3.752 0.000) 14.829 22.907 ( -8.884 -10.584 0.000) 13.818 23.211 ( -21.042 5.876 0.000) 21.847 24.444 ( 15.381 1.754 0.000) 15.480 25.290 ( -1.849 0.835 0.000) 2.029 25.456 ( -1.731 -0.842 0.000) 1.925 25.547 ( 5.546 2.219 0.000) 5.974 25.684 ( 3.608 2.647 0.000) 4.475 ======================= Grid point 15 (11/63) ======================= q-point: (-0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.807 ( -16.409 14.204 0.000) 21.703 0.967 ( -10.090 24.724 0.000) 26.703 1.792 ( -24.379 33.335 0.000) 41.299 1.974 ( -1.422 3.231 0.000) 3.530 2.103 ( 2.007 -0.253 0.000) 2.023 2.415 ( -1.553 12.366 0.000) 12.463 2.450 ( -7.849 2.271 0.000) 8.171 2.719 ( -0.650 -8.584 0.000) 8.608 3.018 ( 1.605 -10.348 0.000) 10.472 3.238 ( 9.800 9.337 0.000) 13.535 3.262 ( 0.709 -2.137 0.000) 2.252 3.355 ( 4.779 0.754 0.000) 4.838 3.605 ( -10.606 -2.632 0.000) 10.928 3.759 ( 8.619 10.230 0.000) 13.377 3.794 ( 1.139 7.259 0.000) 7.348 3.987 ( -10.444 -3.792 0.000) 11.111 3.994 ( -14.359 4.425 0.000) 15.026 4.413 ( -17.949 -11.892 0.000) 21.531 4.899 ( -3.181 14.015 0.000) 14.372 5.019 ( -0.335 -1.021 0.000) 1.075 5.392 ( 0.124 -12.469 0.000) 12.469 5.462 ( 4.965 -1.494 0.000) 5.185 5.648 ( -0.112 -2.715 0.000) 2.718 5.986 ( 0.816 8.986 0.000) 9.023 6.040 ( -1.124 2.900 0.000) 3.111 6.209 ( 1.824 -7.417 0.000) 7.638 6.526 ( 3.654 -2.236 0.000) 4.284 6.856 ( -5.463 -10.110 0.000) 11.491 7.082 ( 0.252 -8.295 0.000) 8.299 7.091 ( -11.006 3.865 0.000) 11.665 7.309 ( 2.973 -10.633 0.000) 11.040 7.375 ( -2.952 -11.590 0.000) 11.960 7.513 ( -0.305 0.649 0.000) 0.717 7.713 ( -1.796 -0.219 0.000) 1.810 7.830 ( -0.473 -11.566 0.000) 11.576 7.882 ( 0.450 1.682 0.000) 1.741 7.980 ( 0.933 0.369 0.000) 1.004 8.273 ( -2.089 4.855 0.000) 5.286 8.345 ( 1.918 17.934 0.000) 18.037 8.410 ( -5.317 3.814 0.000) 6.543 8.906 ( 0.012 -1.795 0.000) 1.795 8.995 ( 0.091 0.778 0.000) 0.783 9.098 ( 7.852 2.347 0.000) 8.195 9.116 ( -2.296 2.159 0.000) 3.152 9.246 ( 1.385 3.832 0.000) 4.075 9.493 ( 15.251 19.765 0.000) 24.965 9.812 ( 12.685 5.805 0.000) 13.950 9.985 ( -6.301 -8.754 0.000) 10.786 10.241 ( 0.353 -9.871 0.000) 9.877 10.253 ( 3.884 1.415 0.000) 4.133 10.411 ( 7.665 6.351 0.000) 9.954 10.667 ( -1.161 1.175 0.000) 1.652 10.887 ( 1.509 -3.244 0.000) 3.577 10.941 ( 3.815 -3.781 0.000) 5.372 11.375 ( 4.397 -0.753 0.000) 4.461 11.553 ( 3.183 -1.600 0.000) 3.562 11.591 ( -12.727 -0.322 0.000) 12.731 11.730 ( 5.273 -0.923 0.000) 5.353 11.899 ( -22.575 -12.118 0.000) 25.622 12.110 ( 11.893 12.298 0.000) 17.108 12.490 ( -2.568 2.104 0.000) 3.320 12.694 ( 0.785 4.637 0.000) 4.703 19.384 ( -3.767 -0.778 0.000) 3.846 19.591 ( -1.114 0.389 0.000) 1.180 20.388 ( 9.397 -3.405 0.000) 9.995 20.480 ( 38.084 19.468 0.000) 42.771 21.427 ( -0.452 -0.548 0.000) 0.710 21.724 ( 5.202 0.271 0.000) 5.209 21.850 ( -6.214 -6.092 0.000) 8.702 21.955 ( -9.680 -6.420 0.000) 11.615 22.033 ( 2.264 -2.747 0.000) 3.560 22.710 ( -27.504 -13.263 0.000) 30.535 22.795 ( -16.910 3.446 0.000) 17.257 24.675 ( 11.877 2.927 0.000) 12.232 25.251 ( -1.126 1.132 0.000) 1.597 25.437 ( -1.009 -0.645 0.000) 1.197 25.629 ( 5.227 1.819 0.000) 5.534 25.719 ( 4.215 3.808 0.000) 5.680 ======================= Grid point 16 (12/63) ======================= q-point: (-0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.436 ( -0.000 21.056 0.000) 21.056 0.596 ( -0.000 29.523 0.000) 29.523 1.044 ( -0.000 50.090 0.000) 50.090 1.974 ( 0.000 -0.566 0.000) 0.566 2.126 ( 0.000 -0.403 0.000) 0.403 2.282 ( -0.000 10.227 0.000) 10.227 2.344 ( -0.000 2.514 0.000) 2.514 2.779 ( 0.000 -5.262 0.000) 5.262 3.134 ( 0.000 -8.016 0.000) 8.016 3.205 ( -0.000 12.088 0.000) 12.088 3.301 ( 0.000 -4.205 0.000) 4.205 3.459 ( 0.000 -2.189 0.000) 2.189 3.484 ( 0.000 -2.526 0.000) 2.526 3.740 ( -0.000 10.637 0.000) 10.637 3.751 ( -0.000 1.574 0.000) 1.574 3.800 ( -0.000 6.230 0.000) 6.230 3.944 ( 0.000 -8.800 0.000) 8.800 4.370 ( 0.000 -12.560 0.000) 12.560 4.653 ( -0.000 20.595 0.000) 20.595 4.983 ( -0.000 5.062 0.000) 5.062 5.508 ( 0.000 -10.627 0.000) 10.627 5.592 ( 0.000 -6.915 0.000) 6.915 5.665 ( 0.000 -2.868 0.000) 2.868 5.917 ( -0.000 8.594 0.000) 8.594 6.057 ( 0.000 -0.971 0.000) 0.971 6.322 ( 0.000 -16.442 0.000) 16.442 6.649 ( -0.000 0.755 0.000) 0.755 6.847 ( -0.000 9.181 0.000) 9.181 6.894 ( 0.000 -8.520 0.000) 8.520 7.073 ( 0.000 -1.215 0.000) 1.215 7.454 ( 0.000 -9.797 0.000) 9.797 7.482 ( -0.000 3.162 0.000) 3.162 7.517 ( 0.000 -14.806 0.000) 14.806 7.686 ( -0.000 1.906 0.000) 1.906 7.925 ( 0.000 -5.843 0.000) 5.843 7.935 ( 0.000 -9.280 0.000) 9.280 7.981 ( -0.000 1.739 0.000) 1.739 8.189 ( -0.000 15.269 0.000) 15.269 8.217 ( -0.000 6.918 0.000) 6.918 8.253 ( -0.000 7.558 0.000) 7.558 8.921 ( 0.000 -1.897 0.000) 1.897 9.001 ( -0.000 0.228 0.000) 0.228 9.066 ( 0.000 -0.530 0.000) 0.530 9.147 ( -0.000 1.630 0.000) 1.630 9.223 ( -0.000 4.094 0.000) 4.094 9.771 ( -0.000 1.417 0.000) 1.417 9.805 ( -0.000 5.733 0.000) 5.733 9.869 ( -0.000 5.934 0.000) 5.934 10.282 ( -0.000 0.957 0.000) 0.957 10.358 ( 0.000 -11.150 0.000) 11.150 10.440 ( -0.000 4.386 0.000) 4.386 10.634 ( -0.000 1.471 0.000) 1.471 10.936 ( 0.000 -1.497 0.000) 1.497 11.021 ( 0.000 -3.785 0.000) 3.785 11.381 ( 0.000 -1.115 0.000) 1.115 11.485 ( -0.000 2.516 0.000) 2.516 11.600 ( 0.000 -1.321 0.000) 1.321 11.649 ( 0.000 -6.651 0.000) 6.651 11.792 ( 0.000 -0.897 0.000) 0.897 12.100 ( -0.000 15.032 0.000) 15.032 12.458 ( 0.000 -0.141 0.000) 0.141 12.655 ( -0.000 4.312 0.000) 4.312 19.350 ( 0.000 -0.140 0.000) 0.140 19.579 ( -0.000 0.167 0.000) 0.167 20.524 ( 0.000 -3.427 0.000) 3.427 21.347 ( 0.000 -2.353 0.000) 2.353 21.459 ( -0.000 2.723 0.000) 2.723 21.526 ( 0.000 -18.095 0.000) 18.095 21.815 ( 0.000 -3.306 0.000) 3.306 21.881 ( 0.000 -3.452 0.000) 3.452 22.047 ( -0.000 3.950 0.000) 3.950 22.212 ( -0.000 14.467 0.000) 14.467 22.615 ( 0.000 -0.600 0.000) 0.600 24.793 ( -0.000 0.341 0.000) 0.341 25.230 ( -0.000 0.997 0.000) 0.997 25.433 ( 0.000 -0.536 0.000) 0.536 25.668 ( -0.000 0.478 0.000) 0.478 25.774 ( -0.000 1.044 0.000) 1.044 ======================= Grid point 19 (13/63) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.781 ( -3.349 -0.000 0.000) 3.349 1.833 ( -0.057 -0.000 0.000) 0.057 2.068 ( 18.967 0.000 0.000) 18.967 2.105 ( 20.562 0.000 0.000) 20.562 2.233 ( -13.456 -0.000 0.000) 13.456 2.421 ( 8.079 0.000 0.000) 8.079 2.669 ( -4.990 -0.000 0.000) 4.990 2.804 ( 6.117 0.000 0.000) 6.117 2.933 ( -7.927 -0.000 0.000) 7.927 3.048 ( 0.990 0.000 0.000) 0.990 3.082 ( -0.031 -0.000 0.000) 0.031 3.421 ( 9.780 0.000 0.000) 9.780 3.437 ( 6.829 0.000 0.000) 6.829 3.659 ( -2.877 -0.000 0.000) 2.877 3.907 ( 7.047 0.000 0.000) 7.047 4.806 ( -26.735 -0.000 0.000) 26.735 4.882 ( 10.537 0.000 0.000) 10.537 4.890 ( 9.774 0.000 0.000) 9.774 5.205 ( -9.948 -0.000 0.000) 9.948 5.292 ( 5.495 0.000 0.000) 5.495 5.335 ( -6.436 -0.000 0.000) 6.436 5.376 ( 13.534 0.000 0.000) 13.534 5.390 ( -4.701 -0.000 0.000) 4.701 5.877 ( -3.748 -0.000 0.000) 3.748 5.989 ( 12.624 0.000 0.000) 12.624 6.572 ( 10.174 0.000 0.000) 10.174 6.768 ( -10.835 -0.000 0.000) 10.835 7.023 ( -7.633 -0.000 0.000) 7.633 7.064 ( -4.637 -0.000 0.000) 4.637 7.121 ( -11.860 -0.000 0.000) 11.860 7.256 ( -12.492 -0.000 0.000) 12.492 7.289 ( -5.447 -0.000 0.000) 5.447 7.577 ( -6.973 -0.000 0.000) 6.973 7.644 ( 11.492 0.000 0.000) 11.492 7.855 ( -17.793 -0.000 0.000) 17.793 7.856 ( 4.064 0.000 0.000) 4.064 8.072 ( 0.945 0.000 0.000) 0.945 8.259 ( 3.030 0.000 0.000) 3.030 8.332 ( -6.477 -0.000 0.000) 6.477 8.440 ( 25.100 0.000 0.000) 25.100 8.728 ( 15.284 0.000 0.000) 15.284 8.800 ( 4.772 0.000 0.000) 4.772 8.839 ( -6.876 -0.000 0.000) 6.876 8.912 ( 13.870 0.000 0.000) 13.870 9.272 ( 6.177 0.000 0.000) 6.177 9.437 ( -0.395 -0.000 0.000) 0.395 9.588 ( -14.449 -0.000 0.000) 14.449 9.825 ( 5.233 0.000 0.000) 5.233 10.065 ( -2.945 -0.000 0.000) 2.945 10.239 ( 7.355 0.000 0.000) 7.355 10.407 ( -12.618 -0.000 0.000) 12.618 10.659 ( 3.825 0.000 0.000) 3.825 10.873 ( -1.845 -0.000 0.000) 1.845 10.878 ( 1.952 0.000 0.000) 1.952 11.290 ( -0.060 -0.000 0.000) 0.060 11.292 ( 3.144 0.000 0.000) 3.144 11.319 ( 5.086 0.000 0.000) 5.086 11.324 ( -4.323 -0.000 0.000) 4.323 12.287 ( -8.235 -0.000 0.000) 8.235 12.306 ( -10.485 -0.000 0.000) 10.485 12.549 ( 12.671 0.000 0.000) 12.671 12.963 ( -0.854 -0.000 0.000) 0.854 19.434 ( -1.175 -0.000 0.000) 1.175 19.799 ( 7.302 0.000 0.000) 7.302 19.843 ( -7.183 -0.000 0.000) 7.183 19.922 ( 12.491 0.000 0.000) 12.491 21.360 ( -2.565 -0.000 0.000) 2.565 21.523 ( 1.753 0.000 0.000) 1.753 21.633 ( -2.109 -0.000 0.000) 2.109 22.259 ( -3.519 -0.000 0.000) 3.519 22.709 ( 7.001 0.000 0.000) 7.001 22.756 ( -21.330 -0.000 0.000) 21.330 23.753 ( 20.773 0.000 0.000) 20.773 24.036 ( -13.367 -0.000 0.000) 13.367 25.362 ( -1.465 -0.000 0.000) 1.465 25.399 ( 4.522 0.000 0.000) 4.522 25.507 ( -2.671 -0.000 0.000) 2.671 25.590 ( 3.718 0.000 0.000) 3.718 ======================= Grid point 20 (14/63) ======================= q-point: (-0.62 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.634 ( -13.164 -1.591 0.000) 13.260 1.796 ( -1.731 1.958 0.000) 2.614 2.075 ( -1.251 2.530 0.000) 2.823 2.346 ( 10.054 0.954 0.000) 10.099 2.430 ( 1.282 8.427 0.000) 8.524 2.493 ( 5.276 4.451 0.000) 6.902 2.590 ( 4.790 -5.995 0.000) 7.673 2.856 ( -6.034 -7.239 0.000) 9.424 2.863 ( 1.612 -4.052 0.000) 4.360 3.041 ( -6.322 1.012 0.000) 6.402 3.066 ( 1.684 0.787 0.000) 1.859 3.522 ( 5.822 5.937 0.000) 8.316 3.622 ( 12.130 0.569 0.000) 12.143 3.655 ( 3.968 -0.552 0.000) 4.006 4.100 ( 10.103 -3.612 0.000) 10.730 4.296 ( -24.148 4.409 0.000) 24.547 4.832 ( -8.235 2.962 0.000) 8.752 4.865 ( -21.878 1.152 0.000) 21.908 5.070 ( 0.803 3.684 0.000) 3.771 5.206 ( -6.723 -1.315 0.000) 6.850 5.269 ( -0.862 3.863 0.000) 3.958 5.436 ( -14.440 -4.582 0.000) 15.149 5.579 ( 20.422 0.776 0.000) 20.436 5.956 ( 11.323 -9.764 0.000) 14.951 6.068 ( -3.378 0.257 0.000) 3.388 6.494 ( -5.816 11.645 0.000) 13.017 6.784 ( -6.189 -7.000 0.000) 9.344 6.825 ( -13.692 6.099 0.000) 14.989 6.867 ( 0.969 1.961 0.000) 2.188 6.948 ( -11.088 -0.525 0.000) 11.100 7.068 ( -10.716 -10.001 0.000) 14.658 7.221 ( -4.508 -7.909 0.000) 9.103 7.483 ( -5.743 -4.061 0.000) 7.034 7.618 ( -4.481 0.984 0.000) 4.588 7.801 ( 1.705 -0.154 0.000) 1.712 7.925 ( 3.824 1.058 0.000) 3.968 8.204 ( -7.741 1.464 0.000) 7.878 8.230 ( 16.357 -1.080 0.000) 16.393 8.336 ( 3.350 0.420 0.000) 3.377 8.698 ( -6.154 1.720 0.000) 6.390 8.881 ( 6.331 2.013 0.000) 6.643 8.907 ( 20.119 2.841 0.000) 20.319 9.038 ( 16.856 3.285 0.000) 17.173 9.134 ( 15.651 4.495 0.000) 16.283 9.317 ( -10.299 2.999 0.000) 10.727 9.367 ( 3.263 -0.001 0.000) 3.263 9.455 ( -2.636 -5.088 0.000) 5.731 9.943 ( 8.585 -1.978 0.000) 8.810 10.014 ( -3.089 -0.752 0.000) 3.179 10.215 ( -8.461 -1.705 0.000) 8.631 10.397 ( 8.970 1.647 0.000) 9.120 10.671 ( -1.049 1.607 0.000) 1.920 10.808 ( -6.635 -1.056 0.000) 6.718 10.833 ( -1.222 0.907 0.000) 1.521 11.264 ( -2.243 -0.991 0.000) 2.452 11.354 ( 5.222 0.522 0.000) 5.248 11.387 ( 6.472 -2.716 0.000) 7.019 11.601 ( 21.420 1.520 0.000) 21.474 12.104 ( -11.007 -0.876 0.000) 11.042 12.130 ( -10.865 -3.934 0.000) 11.555 12.727 ( 7.665 2.571 0.000) 8.085 12.878 ( -5.202 4.047 0.000) 6.591 19.422 ( -2.108 -2.724 0.000) 3.445 19.729 ( -4.748 0.724 0.000) 4.803 19.955 ( 9.200 -0.313 0.000) 9.205 20.147 ( 13.420 3.046 0.000) 13.761 21.342 ( -0.386 -1.397 0.000) 1.450 21.563 ( 2.799 -1.917 0.000) 3.393 21.639 ( 1.096 -1.350 0.000) 1.738 22.115 ( -9.434 2.782 0.000) 9.836 22.384 ( -18.951 -1.215 0.000) 18.990 22.805 ( 1.982 -1.754 0.000) 2.646 23.723 ( -19.150 2.155 0.000) 19.271 24.133 ( 19.689 -0.271 0.000) 19.691 25.335 ( -1.537 0.069 0.000) 1.538 25.467 ( -1.904 -0.444 0.000) 1.955 25.488 ( 5.226 0.474 0.000) 5.248 25.660 ( 4.158 0.650 0.000) 4.209 ======================= Grid point 21 (15/63) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.371 ( -13.588 3.547 0.000) 14.043 1.708 ( -1.395 12.317 0.000) 12.396 2.068 ( 2.103 1.811 0.000) 2.776 2.144 ( -10.474 8.806 0.000) 13.684 2.469 ( 2.935 -3.436 0.000) 4.519 2.653 ( 3.297 1.460 0.000) 3.606 2.690 ( -0.661 -7.693 0.000) 7.722 2.750 ( -14.018 1.507 0.000) 14.098 2.768 ( -5.205 5.342 0.000) 7.458 3.063 ( 5.644 -6.078 0.000) 8.294 3.118 ( 4.556 -1.093 0.000) 4.685 3.532 ( 4.368 10.443 0.000) 11.320 3.787 ( -5.467 2.507 0.000) 6.015 3.795 ( 10.422 2.206 0.000) 10.653 3.936 ( 0.962 2.818 0.000) 2.978 4.229 ( -0.495 4.241 0.000) 4.270 4.398 ( -26.270 -2.126 0.000) 26.356 4.689 ( -27.680 3.735 0.000) 27.931 4.739 ( 2.813 -4.435 0.000) 5.252 5.140 ( -3.730 -5.385 0.000) 6.550 5.153 ( -5.665 6.848 0.000) 8.887 5.475 ( 8.217 -3.471 0.000) 8.919 5.817 ( -1.351 8.590 0.000) 8.696 5.990 ( 3.480 -4.699 0.000) 5.847 6.217 ( -0.097 -4.281 0.000) 4.283 6.275 ( -5.379 10.064 0.000) 11.411 6.593 ( -3.283 -7.901 0.000) 8.556 6.608 ( -1.814 10.563 0.000) 10.717 6.755 ( -8.974 -3.033 0.000) 9.473 7.004 ( -1.371 -15.722 0.000) 15.782 7.065 ( -3.411 -9.486 0.000) 10.081 7.232 ( -3.076 -4.138 0.000) 5.156 7.456 ( -4.303 -10.912 0.000) 11.730 7.583 ( 0.358 2.095 0.000) 2.126 7.773 ( -2.848 0.193 0.000) 2.854 7.981 ( 3.692 1.991 0.000) 4.195 8.021 ( -9.954 0.324 0.000) 9.959 8.369 ( 1.841 2.064 0.000) 2.766 8.542 ( 13.725 1.256 0.000) 13.782 8.580 ( -5.122 1.506 0.000) 5.339 8.961 ( 1.258 0.603 0.000) 1.395 9.043 ( 10.305 11.144 0.000) 15.178 9.101 ( -6.144 2.470 0.000) 6.622 9.223 ( 0.395 1.788 0.000) 1.831 9.332 ( 2.035 4.351 0.000) 4.804 9.516 ( 7.446 -1.314 0.000) 7.561 9.556 ( 20.605 -0.972 0.000) 20.628 9.966 ( -3.902 -1.689 0.000) 4.252 10.128 ( -0.908 1.793 0.000) 2.010 10.170 ( 12.504 0.077 0.000) 12.504 10.492 ( 5.534 6.183 0.000) 8.298 10.649 ( -0.527 -2.486 0.000) 2.541 10.741 ( -2.727 -4.807 0.000) 5.527 10.828 ( 1.500 0.691 0.000) 1.652 11.263 ( 0.129 -2.718 0.000) 2.721 11.442 ( 4.106 -0.987 0.000) 4.223 11.560 ( 8.451 -1.852 0.000) 8.652 11.802 ( -5.640 1.600 0.000) 5.862 11.954 ( -13.771 -5.920 0.000) 14.989 12.094 ( 17.590 4.421 0.000) 18.138 12.704 ( -6.308 5.161 0.000) 8.150 12.799 ( 2.041 3.325 0.000) 3.902 19.401 ( -2.939 -2.343 0.000) 3.759 19.651 ( -2.834 1.017 0.000) 3.011 20.135 ( 9.347 -1.169 0.000) 9.420 20.368 ( 16.051 5.773 0.000) 17.058 21.364 ( 0.160 -2.689 0.000) 2.694 21.653 ( -1.030 -7.105 0.000) 7.180 21.713 ( 9.801 1.649 0.000) 9.939 21.904 ( -11.263 -0.656 0.000) 11.282 22.096 ( -14.070 -2.799 0.000) 14.346 22.797 ( -5.174 -1.810 0.000) 5.482 23.303 ( -22.681 3.202 0.000) 22.906 24.469 ( 16.537 0.840 0.000) 16.559 25.304 ( -1.468 0.520 0.000) 1.557 25.443 ( -1.287 -0.431 0.000) 1.357 25.578 ( 5.261 1.035 0.000) 5.362 25.726 ( 3.954 1.437 0.000) 4.207 ======================= Grid point 22 (16/63) ======================= q-point: (-0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.074 ( -9.863 11.542 0.000) 15.182 1.467 ( -3.990 23.957 0.000) 24.287 1.965 ( -3.594 0.677 0.000) 3.657 2.101 ( 1.961 0.258 0.000) 1.978 2.417 ( -11.847 22.224 0.000) 25.184 2.478 ( -10.713 0.229 0.000) 10.716 2.546 ( -0.504 -8.011 0.000) 8.027 2.667 ( 0.711 12.290 0.000) 12.310 2.792 ( 0.555 -11.161 0.000) 11.175 3.203 ( 3.491 -3.264 0.000) 4.779 3.253 ( 6.241 -3.915 0.000) 7.367 3.512 ( 4.040 8.328 0.000) 9.256 3.568 ( -8.899 0.735 0.000) 8.929 3.883 ( -13.985 -2.661 0.000) 14.235 3.939 ( 8.567 6.571 0.000) 10.797 4.047 ( -6.665 10.056 0.000) 12.064 4.122 ( -3.100 7.135 0.000) 7.780 4.224 ( -16.649 -1.885 0.000) 16.756 4.965 ( 9.461 -6.770 0.000) 11.633 5.056 ( 2.705 4.932 0.000) 5.626 5.172 ( -1.041 -9.207 0.000) 9.266 5.570 ( -8.763 7.769 0.000) 11.711 5.585 ( -1.106 -3.194 0.000) 3.380 6.037 ( -5.341 -1.403 0.000) 5.522 6.098 ( -4.018 3.254 0.000) 5.170 6.167 ( 1.541 6.400 0.000) 6.583 6.588 ( 9.126 6.743 0.000) 11.347 6.673 ( -5.348 -7.681 0.000) 9.359 6.846 ( 7.954 -16.874 0.000) 18.654 7.082 ( -7.424 -11.195 0.000) 13.433 7.083 ( -4.448 -8.440 0.000) 9.540 7.172 ( -2.874 -2.023 0.000) 3.514 7.543 ( -0.710 -14.093 0.000) 14.111 7.565 ( 0.499 2.829 0.000) 2.873 7.723 ( -2.367 -0.513 0.000) 2.422 7.867 ( -6.223 -1.386 0.000) 6.375 8.022 ( 2.260 1.617 0.000) 2.779 8.365 ( 1.413 4.706 0.000) 4.914 8.475 ( -4.039 2.600 0.000) 4.803 8.663 ( 5.805 10.650 0.000) 12.130 8.897 ( -3.083 2.028 0.000) 3.690 9.007 ( -1.845 0.428 0.000) 1.894 9.133 ( -6.777 -0.121 0.000) 6.778 9.152 ( 5.451 2.760 0.000) 6.110 9.328 ( 3.966 5.577 0.000) 6.844 9.710 ( 10.203 -1.079 0.000) 10.260 9.882 ( -5.190 -0.327 0.000) 5.200 9.884 ( 12.466 -0.297 0.000) 12.469 10.150 ( 5.091 3.602 0.000) 6.237 10.316 ( 5.794 5.567 0.000) 8.035 10.545 ( 6.903 5.896 0.000) 9.078 10.671 ( 0.138 -0.993 0.000) 1.002 10.795 ( 1.643 -6.162 0.000) 6.377 10.868 ( 1.421 -2.836 0.000) 3.172 11.320 ( 2.493 -3.368 0.000) 4.191 11.521 ( 2.841 -1.504 0.000) 3.214 11.618 ( -9.609 2.027 0.000) 9.820 11.707 ( 5.243 -1.339 0.000) 5.411 11.736 ( -14.952 -4.786 0.000) 15.699 12.359 ( 15.405 10.641 0.000) 18.723 12.550 ( -4.812 3.409 0.000) 5.897 12.779 ( -0.017 3.646 0.000) 3.646 19.365 ( -2.437 -0.997 0.000) 2.633 19.604 ( -1.247 0.863 0.000) 1.517 20.315 ( 7.157 -3.512 0.000) 7.972 20.676 ( 23.987 3.246 0.000) 24.206 21.385 ( -1.666 -3.579 0.000) 3.948 21.687 ( -0.611 -4.430 0.000) 4.472 21.713 ( -13.579 -5.030 0.000) 14.481 21.855 ( -2.442 -1.908 0.000) 3.099 21.995 ( 6.900 -1.460 0.000) 7.053 22.649 ( -10.124 2.151 0.000) 10.350 22.857 ( -20.954 2.557 0.000) 21.109 24.711 ( 10.248 1.183 0.000) 10.316 25.274 ( -0.934 0.961 0.000) 1.340 25.427 ( -0.750 -0.303 0.000) 0.809 25.654 ( 3.690 0.964 0.000) 3.814 25.776 ( 3.306 1.950 0.000) 3.838 ======================= Grid point 23 (17/63) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.822 ( -0.000 17.259 0.000) 17.259 1.164 ( -0.000 27.132 0.000) 27.132 1.946 ( -0.000 39.269 0.000) 39.269 1.955 ( 0.000 -1.378 0.000) 1.378 2.119 ( 0.000 -0.204 0.000) 0.204 2.379 ( -0.000 0.201 0.000) 0.201 2.532 ( -0.000 13.907 0.000) 13.907 2.627 ( 0.000 -9.149 0.000) 9.149 2.922 ( 0.000 -12.315 0.000) 12.315 3.252 ( 0.000 -1.259 0.000) 1.259 3.385 ( 0.000 -4.243 0.000) 4.243 3.439 ( 0.000 -1.756 0.000) 1.756 3.486 ( -0.000 12.786 0.000) 12.786 3.758 ( 0.000 -2.139 0.000) 2.139 3.894 ( -0.000 4.541 0.000) 4.541 3.947 ( -0.000 9.365 0.000) 9.365 4.024 ( -0.000 16.567 0.000) 16.567 4.082 ( 0.000 -14.333 0.000) 14.333 5.019 ( -0.000 12.394 0.000) 12.394 5.074 ( -0.000 3.699 0.000) 3.699 5.268 ( 0.000 -11.605 0.000) 11.605 5.492 ( 0.000 -3.227 0.000) 3.227 5.581 ( 0.000 -4.763 0.000) 4.763 6.020 ( 0.000 -10.551 0.000) 10.551 6.057 ( -0.000 1.190 0.000) 1.190 6.096 ( -0.000 8.775 0.000) 8.775 6.685 ( -0.000 3.267 0.000) 3.267 6.706 ( 0.000 -9.291 0.000) 9.291 6.976 ( -0.000 2.820 0.000) 2.820 7.037 ( 0.000 -2.246 0.000) 2.246 7.163 ( 0.000 -20.453 0.000) 20.453 7.237 ( 0.000 -11.010 0.000) 11.010 7.545 ( -0.000 2.906 0.000) 2.906 7.684 ( 0.000 -14.255 0.000) 14.255 7.701 ( 0.000 -0.103 0.000) 0.103 7.834 ( 0.000 -3.291 0.000) 3.291 8.027 ( -0.000 1.943 0.000) 1.943 8.333 ( -0.000 5.350 0.000) 5.350 8.384 ( -0.000 5.328 0.000) 5.328 8.556 ( -0.000 18.618 0.000) 18.618 8.875 ( 0.000 -2.380 0.000) 2.380 9.006 ( -0.000 0.080 0.000) 0.080 9.053 ( 0.000 -0.730 0.000) 0.730 9.176 ( -0.000 1.148 0.000) 1.148 9.320 ( -0.000 5.722 0.000) 5.722 9.808 ( -0.000 2.127 0.000) 2.127 9.872 ( 0.000 -3.499 0.000) 3.499 9.989 ( -0.000 3.688 0.000) 3.688 10.186 ( 0.000 -0.706 0.000) 0.706 10.314 ( -0.000 3.784 0.000) 3.784 10.562 ( -0.000 6.708 0.000) 6.708 10.664 ( -0.000 1.217 0.000) 1.217 10.879 ( 0.000 -4.547 0.000) 4.547 10.925 ( 0.000 -5.099 0.000) 5.099 11.362 ( 0.000 -0.772 0.000) 0.772 11.538 ( -0.000 2.656 0.000) 2.656 11.548 ( 0.000 -3.601 0.000) 3.601 11.566 ( 0.000 -1.852 0.000) 1.852 11.769 ( 0.000 -1.248 0.000) 1.248 12.391 ( -0.000 13.358 0.000) 13.358 12.478 ( -0.000 2.012 0.000) 2.012 12.741 ( -0.000 3.917 0.000) 3.917 19.345 ( 0.000 -0.323 0.000) 0.323 19.586 ( -0.000 0.587 0.000) 0.587 20.436 ( 0.000 -5.061 0.000) 5.061 21.185 ( 0.000 -15.594 0.000) 15.594 21.306 ( 0.000 -1.724 0.000) 1.724 21.509 ( -0.000 2.248 0.000) 2.248 21.729 ( 0.000 -4.875 0.000) 4.875 21.820 ( 0.000 -2.562 0.000) 2.562 22.120 ( -0.000 3.271 0.000) 3.271 22.456 ( -0.000 9.861 0.000) 9.861 22.605 ( 0.000 -0.382 0.000) 0.382 24.803 ( -0.000 0.651 0.000) 0.651 25.253 ( -0.000 1.229 0.000) 1.229 25.423 ( 0.000 -0.389 0.000) 0.389 25.681 ( -0.000 0.764 0.000) 0.764 25.799 ( -0.000 1.320 0.000) 1.320 ======================= Grid point 28 (18/63) ======================= q-point: (-0.62 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.401 ( -10.561 -0.000 0.000) 10.561 1.829 ( 2.669 0.000 0.000) 2.669 2.100 ( 1.399 0.000 0.000) 1.399 2.297 ( -14.647 -0.000 0.000) 14.647 2.434 ( 0.258 0.000 0.000) 0.258 2.597 ( 0.994 0.000 0.000) 0.994 2.598 ( -0.119 -0.000 0.000) 0.119 2.770 ( -14.840 -0.000 0.000) 14.840 2.836 ( 5.727 0.000 0.000) 5.727 3.004 ( 6.846 0.000 0.000) 6.846 3.092 ( 1.296 0.000 0.000) 1.296 3.629 ( 2.109 0.000 0.000) 2.109 3.800 ( 11.784 0.000 0.000) 11.784 3.899 ( 15.017 0.000 0.000) 15.017 3.901 ( -18.169 -0.000 0.000) 18.169 4.300 ( 11.697 0.000 0.000) 11.697 4.356 ( -28.519 -0.000 0.000) 28.519 4.682 ( -8.185 -0.000 0.000) 8.185 4.760 ( -33.991 -0.000 0.000) 33.991 5.089 ( -4.550 -0.000 0.000) 4.550 5.254 ( 5.266 0.000 0.000) 5.266 5.438 ( 4.964 0.000 0.000) 4.964 5.867 ( -14.454 -0.000 0.000) 14.454 5.953 ( 17.945 0.000 0.000) 17.945 6.119 ( 11.063 0.000 0.000) 11.063 6.526 ( -6.053 -0.000 0.000) 6.053 6.528 ( -17.738 -0.000 0.000) 17.738 6.588 ( -3.753 -0.000 0.000) 3.753 6.753 ( -10.974 -0.000 0.000) 10.974 6.920 ( 0.822 0.000 0.000) 0.822 6.941 ( 1.391 0.000 0.000) 1.391 7.103 ( -0.570 -0.000 0.000) 0.570 7.354 ( -6.035 -0.000 0.000) 6.035 7.606 ( 0.652 0.000 0.000) 0.652 7.775 ( -3.028 -0.000 0.000) 3.028 7.994 ( 2.672 0.000 0.000) 2.672 8.025 ( -10.997 -0.000 0.000) 10.997 8.396 ( 3.092 0.000 0.000) 3.092 8.548 ( 15.152 0.000 0.000) 15.152 8.594 ( -5.232 -0.000 0.000) 5.232 8.963 ( 3.087 0.000 0.000) 3.087 9.136 ( -8.786 -0.000 0.000) 8.786 9.160 ( 4.440 0.000 0.000) 4.440 9.216 ( -2.212 -0.000 0.000) 2.212 9.445 ( 4.825 0.000 0.000) 4.825 9.490 ( 18.711 0.000 0.000) 18.711 9.508 ( 8.927 0.000 0.000) 8.927 9.951 ( -3.441 -0.000 0.000) 3.441 10.161 ( 4.665 0.000 0.000) 4.665 10.169 ( 16.570 0.000 0.000) 16.570 10.553 ( 6.571 0.000 0.000) 6.571 10.621 ( -3.000 -0.000 0.000) 3.000 10.683 ( -5.180 -0.000 0.000) 5.180 10.841 ( 0.564 0.000 0.000) 0.564 11.233 ( -0.026 -0.000 0.000) 0.026 11.428 ( 3.865 0.000 0.000) 3.865 11.540 ( 9.113 0.000 0.000) 9.113 11.817 ( -7.438 -0.000 0.000) 7.438 11.897 ( -12.297 -0.000 0.000) 12.297 12.142 ( 21.679 0.000 0.000) 21.679 12.761 ( -8.501 -0.000 0.000) 8.501 12.832 ( 2.279 0.000 0.000) 2.279 19.376 ( -1.787 -0.000 0.000) 1.787 19.663 ( -2.929 -0.000 0.000) 2.929 20.123 ( 8.678 0.000 0.000) 8.678 20.422 ( 14.603 0.000 0.000) 14.603 21.333 ( -0.231 -0.000 0.000) 0.231 21.570 ( 0.937 0.000 0.000) 0.937 21.742 ( 9.119 0.000 0.000) 9.119 21.895 ( -13.907 -0.000 0.000) 13.907 22.065 ( -14.486 -0.000 0.000) 14.486 22.786 ( -3.152 -0.000 0.000) 3.152 23.336 ( -23.316 -0.000 0.000) 23.316 24.478 ( 16.823 0.000 0.000) 16.823 25.309 ( -1.344 -0.000 0.000) 1.344 25.438 ( -1.055 -0.000 0.000) 1.055 25.589 ( 5.171 0.000 0.000) 5.171 25.740 ( 3.978 0.000 0.000) 3.978 ======================= Grid point 30 (19/63) ======================= q-point: (-0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.235 ( -5.718 4.194 0.000) 7.091 1.831 ( 0.243 9.040 0.000) 9.043 2.001 ( -10.599 4.001 0.000) 11.329 2.116 ( 1.095 0.925 0.000) 1.434 2.425 ( -2.006 -3.277 0.000) 3.842 2.469 ( -13.889 -0.768 0.000) 13.910 2.616 ( -0.491 -5.405 0.000) 5.427 2.650 ( 3.429 2.396 0.000) 4.183 2.883 ( 3.489 8.440 0.000) 9.132 3.150 ( 2.666 -5.376 0.000) 6.001 3.158 ( 6.683 -1.129 0.000) 6.777 3.543 ( -9.396 0.568 0.000) 9.413 3.702 ( -7.778 4.874 0.000) 9.179 3.771 ( -15.561 -3.957 0.000) 16.056 4.020 ( 10.651 1.950 0.000) 10.828 4.174 ( -22.211 2.337 0.000) 22.333 4.301 ( 11.851 1.332 0.000) 11.926 4.339 ( -0.589 17.532 0.000) 17.542 4.710 ( 4.593 -17.071 0.000) 17.678 5.048 ( -1.498 -3.053 0.000) 3.400 5.199 ( -3.949 6.303 0.000) 7.438 5.560 ( 4.768 1.316 0.000) 4.946 5.603 ( -13.580 -1.299 0.000) 13.642 6.181 ( 7.587 6.564 0.000) 10.032 6.186 ( -3.673 6.824 0.000) 7.749 6.308 ( -3.977 12.221 0.000) 12.851 6.440 ( 2.544 -18.159 0.000) 18.337 6.594 ( -6.897 -3.024 0.000) 7.531 6.645 ( 1.688 -9.644 0.000) 9.791 6.901 ( -0.549 2.692 0.000) 2.747 6.980 ( 0.126 -2.484 0.000) 2.487 7.149 ( -1.066 -3.472 0.000) 3.632 7.292 ( -2.982 -8.389 0.000) 8.904 7.606 ( -0.110 1.101 0.000) 1.107 7.719 ( -2.578 -0.049 0.000) 2.579 7.847 ( -7.170 -0.516 0.000) 7.189 8.031 ( 1.131 -0.138 0.000) 1.139 8.448 ( 3.500 2.750 0.000) 4.451 8.511 ( -3.118 0.961 0.000) 3.262 8.746 ( 7.302 0.604 0.000) 7.327 8.967 ( -2.073 2.586 0.000) 3.315 9.013 ( -3.939 0.126 0.000) 3.942 9.115 ( -6.965 -1.121 0.000) 7.054 9.189 ( 0.881 0.806 0.000) 1.195 9.493 ( 6.125 9.194 0.000) 11.048 9.632 ( 3.432 -2.781 0.000) 4.417 9.799 ( 9.731 -6.539 0.000) 11.724 9.890 ( -2.994 0.220 0.000) 3.002 10.303 ( 10.396 7.618 0.000) 12.888 10.443 ( 11.735 5.240 0.000) 12.852 10.604 ( 2.691 -0.182 0.000) 2.698 10.644 ( 2.258 -0.810 0.000) 2.399 10.655 ( -0.569 -6.489 0.000) 6.514 10.842 ( -0.283 -0.127 0.000) 0.311 11.272 ( 3.602 -1.240 0.000) 3.809 11.499 ( 3.074 -0.611 0.000) 3.134 11.652 ( -9.011 1.298 0.000) 9.104 11.677 ( -10.781 -1.659 0.000) 10.907 11.685 ( 5.592 -0.664 0.000) 5.632 12.506 ( 16.211 3.857 0.000) 16.664 12.604 ( -6.472 1.620 0.000) 6.671 12.831 ( -0.901 1.360 0.000) 1.632 19.349 ( -1.375 -0.483 0.000) 1.458 19.620 ( -1.377 0.550 0.000) 1.483 20.262 ( 5.395 -1.501 0.000) 5.600 20.690 ( 14.452 -0.438 0.000) 14.458 21.320 ( -2.540 -2.019 0.000) 3.245 21.603 ( 0.743 -2.677 0.000) 2.779 21.663 ( -10.740 -0.808 0.000) 10.770 21.850 ( -7.098 0.291 0.000) 7.104 21.974 ( 13.689 -0.619 0.000) 13.703 22.695 ( -5.268 1.509 0.000) 5.480 22.892 ( -22.886 0.917 0.000) 22.904 24.727 ( 9.829 0.430 0.000) 9.839 25.287 ( -0.849 0.333 0.000) 0.912 25.425 ( -0.509 -0.016 0.000) 0.509 25.668 ( 3.384 0.403 0.000) 3.407 25.800 ( 2.728 0.596 0.000) 2.792 ======================= Grid point 31 (20/63) ======================= q-point: (-0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.103 ( -0.000 10.392 0.000) 10.392 1.646 ( -0.000 19.918 0.000) 19.918 1.925 ( 0.000 -1.442 0.000) 1.442 2.121 ( -0.000 0.390 0.000) 0.390 2.349 ( 0.000 -2.508 0.000) 2.508 2.457 ( 0.000 -6.789 0.000) 6.789 2.555 ( -0.000 20.860 0.000) 20.860 2.690 ( 0.000 -9.775 0.000) 9.775 2.809 ( -0.000 13.339 0.000) 13.339 3.232 ( 0.000 -0.832 0.000) 0.832 3.265 ( 0.000 -7.448 0.000) 7.448 3.414 ( 0.000 -1.061 0.000) 1.061 3.592 ( 0.000 -12.527 0.000) 12.527 3.706 ( -0.000 9.194 0.000) 9.194 3.919 ( 0.000 -2.146 0.000) 2.146 4.094 ( -0.000 5.130 0.000) 5.130 4.122 ( -0.000 17.528 0.000) 17.528 4.368 ( -0.000 13.695 0.000) 13.695 4.972 ( 0.000 -16.280 0.000) 16.280 5.085 ( 0.000 -6.425 0.000) 6.425 5.125 ( -0.000 1.432 0.000) 1.432 5.458 ( 0.000 -0.513 0.000) 0.513 5.548 ( -0.000 3.492 0.000) 3.492 6.070 ( -0.000 14.734 0.000) 14.734 6.103 ( -0.000 3.478 0.000) 3.478 6.236 ( -0.000 4.730 0.000) 4.730 6.555 ( 0.000 -5.347 0.000) 5.347 6.714 ( 0.000 -23.754 0.000) 23.754 6.799 ( -0.000 8.323 0.000) 8.323 6.848 ( 0.000 -15.102 0.000) 15.102 6.994 ( 0.000 -1.822 0.000) 1.822 7.130 ( 0.000 -0.064 0.000) 0.064 7.397 ( 0.000 -14.024 0.000) 14.024 7.591 ( -0.000 1.596 0.000) 1.596 7.695 ( 0.000 -0.266 0.000) 0.266 7.789 ( 0.000 -1.315 0.000) 1.315 8.042 ( 0.000 -0.140 0.000) 0.140 8.444 ( -0.000 5.348 0.000) 5.348 8.462 ( -0.000 2.553 0.000) 2.553 8.836 ( 0.000 -1.396 0.000) 1.396 8.853 ( -0.000 10.124 0.000) 10.124 8.994 ( 0.000 -1.349 0.000) 1.349 9.040 ( 0.000 -0.517 0.000) 0.517 9.191 ( -0.000 0.381 0.000) 0.381 9.467 ( -0.000 9.097 0.000) 9.097 9.717 ( 0.000 -7.539 0.000) 7.539 9.847 ( -0.000 1.569 0.000) 1.569 9.956 ( 0.000 -6.045 0.000) 6.045 10.314 ( -0.000 9.739 0.000) 9.739 10.459 ( -0.000 9.227 0.000) 9.227 10.658 ( -0.000 1.897 0.000) 1.897 10.667 ( 0.000 -0.938 0.000) 0.938 10.748 ( 0.000 -8.422 0.000) 8.422 10.849 ( 0.000 -2.139 0.000) 2.139 11.351 ( 0.000 -0.386 0.000) 0.386 11.503 ( 0.000 -1.089 0.000) 1.089 11.537 ( 0.000 -0.903 0.000) 0.903 11.583 ( -0.000 1.655 0.000) 1.655 11.746 ( 0.000 -0.980 0.000) 0.980 12.523 ( -0.000 2.047 0.000) 2.047 12.605 ( -0.000 7.676 0.000) 7.676 12.801 ( -0.000 2.084 0.000) 2.084 19.338 ( 0.000 -0.326 0.000) 0.326 19.601 ( -0.000 0.793 0.000) 0.793 20.343 ( 0.000 -3.747 0.000) 3.747 20.930 ( 0.000 -9.422 0.000) 9.422 21.280 ( 0.000 -0.899 0.000) 0.899 21.545 ( -0.000 1.270 0.000) 1.270 21.641 ( 0.000 -3.469 0.000) 3.469 21.781 ( 0.000 -1.342 0.000) 1.342 22.172 ( -0.000 1.846 0.000) 1.846 22.601 ( 0.000 -0.033 0.000) 0.033 22.602 ( -0.000 4.825 0.000) 4.825 24.816 ( -0.000 0.565 0.000) 0.565 25.273 ( -0.000 0.701 0.000) 0.701 25.420 ( -0.000 0.009 0.000) 0.009 25.696 ( -0.000 0.626 0.000) 0.626 25.821 ( -0.000 0.809 0.000) 0.809 ======================= Grid point 39 (21/63) ======================= q-point: ( 0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.211 ( -0.000 0.000 0.000) 0.000 1.876 ( 0.000 -0.000 0.000) 0.000 1.900 ( -0.000 0.000 0.000) 0.000 2.128 ( 0.000 -0.000 0.000) 0.000 2.316 ( -0.000 0.000 0.000) 0.000 2.387 ( -0.000 0.000 0.000) 0.000 2.583 ( -0.000 0.000 0.000) 0.000 2.761 ( -0.000 0.000 0.000) 0.000 3.004 ( -0.000 0.000 0.000) 0.000 3.132 ( -0.000 0.000 0.000) 0.000 3.222 ( -0.000 0.000 0.000) 0.000 3.384 ( -0.000 0.000 0.000) 0.000 3.454 ( -0.000 0.000 0.000) 0.000 3.814 ( -0.000 0.000 0.000) 0.000 3.907 ( -0.000 0.000 0.000) 0.000 4.146 ( -0.000 0.000 0.000) 0.000 4.491 ( -0.000 0.000 0.000) 0.000 4.512 ( 0.000 -0.000 0.000) 0.000 4.578 ( -0.000 0.000 0.000) 0.000 5.020 ( -0.000 0.000 0.000) 0.000 5.138 ( -0.000 0.000 0.000) 0.000 5.456 ( -0.000 0.000 0.000) 0.000 5.648 ( -0.000 0.000 0.000) 0.000 6.205 ( -0.000 0.000 0.000) 0.000 6.281 ( -0.000 0.000 0.000) 0.000 6.349 ( -0.000 0.000 0.000) 0.000 6.372 ( -0.000 0.000 0.000) 0.000 6.502 ( -0.000 0.000 0.000) 0.000 6.557 ( -0.000 0.000 0.000) 0.000 6.942 ( -0.000 0.000 0.000) 0.000 6.974 ( -0.000 0.000 0.000) 0.000 7.135 ( -0.000 0.000 0.000) 0.000 7.201 ( -0.000 0.000 0.000) 0.000 7.607 ( -0.000 0.000 0.000) 0.000 7.692 ( -0.000 0.000 0.000) 0.000 7.777 ( -0.000 0.000 0.000) 0.000 8.038 ( -0.000 0.000 0.000) 0.000 8.487 ( -0.000 0.000 0.000) 0.000 8.507 ( -0.000 0.000 0.000) 0.000 8.822 ( -0.000 0.000 0.000) 0.000 8.951 ( -0.000 0.000 0.000) 0.000 8.972 ( -0.000 0.000 0.000) 0.000 9.035 ( -0.000 0.000 0.000) 0.000 9.194 ( -0.000 0.000 0.000) 0.000 9.608 ( -0.000 0.000 0.000) 0.000 9.640 ( -0.000 0.000 0.000) 0.000 9.847 ( -0.000 0.000 0.000) 0.000 9.864 ( -0.000 0.000 0.000) 0.000 10.476 ( -0.000 0.000 0.000) 0.000 10.599 ( 0.000 -0.000 0.000) 0.000 10.616 ( -0.000 0.000 0.000) 0.000 10.621 ( 0.000 -0.000 0.000) 0.000 10.651 ( -0.000 0.000 0.000) 0.000 10.832 ( -0.000 0.000 0.000) 0.000 11.347 ( -0.000 0.000 0.000) 0.000 11.494 ( -0.000 0.000 0.000) 0.000 11.530 ( -0.000 0.000 0.000) 0.000 11.600 ( -0.000 0.000 0.000) 0.000 11.735 ( -0.000 0.000 0.000) 0.000 12.545 ( -0.000 0.000 0.000) 0.000 12.684 ( -0.000 0.000 0.000) 0.000 12.822 ( -0.000 0.000 0.000) 0.000 19.335 ( -0.000 0.000 0.000) 0.000 19.610 ( -0.000 0.000 0.000) 0.000 20.303 ( -0.000 0.000 0.000) 0.000 20.832 ( -0.000 0.000 0.000) 0.000 21.271 ( -0.000 0.000 0.000) 0.000 21.558 ( -0.000 0.000 0.000) 0.000 21.605 ( -0.000 0.000 0.000) 0.000 21.768 ( -0.000 0.000 0.000) 0.000 22.191 ( -0.000 0.000 0.000) 0.000 22.601 ( -0.000 0.000 0.000) 0.000 22.650 ( -0.000 0.000 0.000) 0.000 24.822 ( -0.000 0.000 0.000) 0.000 25.280 ( -0.000 0.000 0.000) 0.000 25.420 ( -0.000 0.000 0.000) 0.000 25.703 ( -0.000 0.000 0.000) 0.000 25.830 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 69 (22/63) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.472 ( 0.000 0.000 21.960) 21.960 0.605 ( 0.000 0.000 27.251) 27.251 1.065 ( 0.000 0.000 46.064) 46.064 1.924 ( 0.000 0.000 -6.321) 6.321 1.949 ( 0.000 0.000 -16.911) 16.911 2.127 ( 0.000 0.000 -0.300) 0.300 2.235 ( 0.000 0.000 -5.610) 5.610 2.962 ( 0.000 0.000 8.627) 8.627 2.962 ( 0.000 0.000 -8.420) 8.420 3.110 ( 0.000 0.000 -7.193) 7.193 3.354 ( 0.000 0.000 -2.316) 2.316 3.375 ( 0.000 0.000 -8.261) 8.261 3.404 ( 0.000 0.000 -8.394) 8.394 3.522 ( 0.000 0.000 -14.038) 14.038 3.721 ( 0.000 0.000 5.228) 5.228 3.857 ( 0.000 0.000 7.245) 7.245 4.111 ( 0.000 0.000 0.566) 0.566 4.266 ( 0.000 0.000 -3.854) 3.854 4.846 ( 0.000 0.000 21.816) 21.816 5.161 ( 0.000 0.000 16.994) 16.994 5.347 ( 0.000 0.000 -14.235) 14.235 5.422 ( 0.000 0.000 -16.050) 16.050 5.830 ( 0.000 0.000 2.453) 2.453 6.051 ( 0.000 0.000 3.728) 3.728 6.177 ( 0.000 0.000 19.951) 19.951 6.546 ( 0.000 0.000 -4.631) 4.631 6.552 ( 0.000 0.000 -6.085) 6.085 6.669 ( 0.000 0.000 3.161) 3.161 7.049 ( 0.000 0.000 3.649) 3.649 7.061 ( 0.000 0.000 -2.886) 2.886 7.329 ( 0.000 0.000 -4.312) 4.312 7.537 ( 0.000 0.000 -7.444) 7.444 7.559 ( 0.000 0.000 7.194) 7.194 7.743 ( 0.000 0.000 3.850) 3.850 7.759 ( 0.000 0.000 8.649) 8.649 7.971 ( 0.000 0.000 -6.446) 6.446 8.012 ( 0.000 0.000 -1.414) 1.414 8.153 ( 0.000 0.000 2.334) 2.334 8.186 ( 0.000 0.000 3.446) 3.446 8.351 ( 0.000 0.000 -2.726) 2.726 8.390 ( 0.000 0.000 -1.495) 1.495 8.678 ( 0.000 0.000 -13.914) 13.914 9.032 ( 0.000 0.000 3.131) 3.131 9.165 ( 0.000 0.000 3.676) 3.676 9.289 ( 0.000 0.000 10.452) 10.452 9.639 ( 0.000 0.000 -5.545) 5.545 9.723 ( 0.000 0.000 -3.027) 3.027 9.885 ( 0.000 0.000 -21.271) 21.271 10.286 ( 0.000 0.000 1.667) 1.667 10.683 ( 0.000 0.000 5.458) 5.458 10.734 ( 0.000 0.000 -12.050) 12.050 10.831 ( 0.000 0.000 18.410) 18.410 11.033 ( 0.000 0.000 -2.493) 2.493 11.221 ( 0.000 0.000 6.666) 6.666 11.409 ( 0.000 0.000 0.922) 0.922 11.454 ( 0.000 0.000 0.038) 0.038 11.520 ( 0.000 0.000 1.162) 1.162 11.603 ( 0.000 0.000 -1.456) 1.456 11.790 ( 0.000 0.000 -1.004) 1.004 11.833 ( 0.000 0.000 -1.156) 1.156 12.480 ( 0.000 0.000 1.045) 1.045 12.587 ( 0.000 0.000 -1.176) 1.176 19.487 ( 0.000 0.000 1.114) 1.114 19.572 ( 0.000 0.000 -0.532) 0.532 20.464 ( 0.000 0.000 1.676) 1.676 20.557 ( 0.000 0.000 -0.367) 0.367 21.426 ( 0.000 0.000 3.101) 3.101 21.449 ( 0.000 0.000 3.021) 3.021 21.907 ( 0.000 0.000 -2.772) 2.772 21.946 ( 0.000 0.000 -3.167) 3.167 21.969 ( 0.000 0.000 4.940) 4.940 22.547 ( 0.000 0.000 -6.733) 6.733 23.808 ( 0.000 0.000 1.862) 1.862 24.073 ( 0.000 0.000 -3.559) 3.559 25.332 ( 0.000 0.000 -3.971) 3.971 25.388 ( 0.000 0.000 -2.922) 2.922 25.612 ( 0.000 0.000 6.399) 6.399 25.698 ( 0.000 0.000 2.471) 2.471 ======================= Grid point 70 (23/63) ======================= q-point: ( 0.12 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.770 ( 17.555 -10.860 15.022) 25.530 0.919 ( 17.872 -11.153 20.440) 29.353 1.448 ( 30.483 -13.664 27.893) 43.519 1.921 ( -0.786 -0.273 -3.739) 3.830 2.004 ( 2.538 -6.082 -14.465) 15.895 2.124 ( -0.716 -0.070 0.096) 0.726 2.318 ( 7.872 -1.522 -7.561) 11.021 2.905 ( -2.243 4.463 -1.909) 5.348 3.014 ( -0.175 -3.823 3.256) 5.025 3.098 ( -0.096 -0.575 -6.455) 6.482 3.277 ( -4.897 1.740 -4.572) 6.922 3.294 ( -4.365 -0.507 -4.848) 6.543 3.517 ( 9.109 0.367 -8.574) 12.515 3.595 ( 0.442 1.659 -4.122) 4.465 3.760 ( 5.308 -8.683 -1.154) 10.243 3.832 ( -3.013 -2.845 5.826) 7.150 4.238 ( 15.868 8.631 3.236) 18.351 4.466 ( 14.518 -8.197 -3.679) 17.073 4.821 ( 3.576 3.214 13.183) 14.033 5.048 ( -9.198 1.569 -3.527) 9.975 5.410 ( 3.416 6.991 -8.982) 11.883 5.535 ( 10.870 -1.499 -6.385) 12.695 5.770 ( -3.115 4.428 8.456) 10.041 5.972 ( -8.679 0.901 4.391) 9.768 6.105 ( -4.379 -4.798 17.374) 18.549 6.380 ( -9.411 1.835 8.435) 12.771 6.599 ( 5.144 6.901 -5.291) 10.103 6.817 ( 9.281 -5.549 -10.324) 14.950 7.114 ( 7.299 3.972 3.240) 8.919 7.158 ( 5.836 4.414 -9.199) 11.754 7.326 ( -1.047 -1.086 -1.465) 2.103 7.492 ( -4.834 2.647 -1.543) 5.723 7.552 ( 1.516 2.186 -4.251) 5.015 7.735 ( -0.887 -1.032 6.659) 6.797 7.768 ( 0.970 0.021 5.030) 5.123 7.961 ( -1.541 0.042 -5.725) 5.929 8.050 ( 4.518 4.463 0.890) 6.413 8.165 ( 2.419 -5.684 0.948) 6.249 8.237 ( -0.115 1.756 5.000) 5.301 8.319 ( 2.825 -1.649 -1.948) 3.807 8.478 ( -2.155 -13.813 -10.278) 17.352 8.723 ( 3.957 0.453 -12.980) 13.577 9.002 ( -2.081 -1.794 2.461) 3.688 9.087 ( -9.070 -1.291 3.641) 9.858 9.352 ( 5.485 1.282 7.813) 9.632 9.533 ( -12.185 -6.095 0.665) 13.640 9.652 ( -6.972 -1.420 0.382) 7.125 9.871 ( -0.978 -0.200 -17.257) 17.286 10.237 ( -4.640 0.223 1.088) 4.771 10.437 ( -8.284 7.758 2.520) 11.625 10.673 ( -1.656 -0.675 6.923) 7.150 10.778 ( -4.349 0.103 15.300) 15.907 10.973 ( -5.256 1.440 -2.089) 5.836 11.047 ( -1.944 2.882 8.371) 9.064 11.337 ( -5.108 -3.006 1.380) 6.085 11.557 ( -2.864 0.856 -1.745) 3.461 11.645 ( 8.012 5.407 -0.339) 9.672 11.725 ( -2.875 0.789 -1.468) 3.323 11.813 ( -3.732 -11.421 -0.033) 12.015 12.106 ( 26.436 6.749 -14.304) 30.806 12.501 ( 2.566 1.623 1.089) 3.225 12.612 ( 0.994 -3.737 -1.030) 4.002 19.476 ( 1.007 1.586 2.866) 3.427 19.587 ( 0.479 -1.653 -0.498) 1.791 20.024 ( -27.690 -15.453 14.105) 34.706 20.419 ( -12.160 1.054 -1.772) 12.334 21.481 ( 2.099 -0.228 4.894) 5.330 21.641 ( 1.204 -0.403 -1.140) 1.706 21.930 ( 2.628 1.319 -3.228) 4.366 21.984 ( 4.026 -1.245 -3.865) 5.718 22.069 ( 12.559 5.572 2.532) 13.971 22.615 ( 13.046 7.469 -7.684) 16.883 23.582 ( 1.281 21.777 12.078) 24.935 24.276 ( -2.733 -16.518 -13.876) 21.745 25.292 ( -2.493 1.427 1.056) 3.061 25.353 ( -1.335 -2.462 -3.918) 4.816 25.618 ( -2.223 -3.144 4.938) 6.262 25.685 ( -2.153 -1.666 2.217) 3.511 ======================= Grid point 71 (24/63) ======================= q-point: ( 0.25 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.227 ( 20.239 -8.321 10.238) 24.159 1.375 ( 20.558 -9.294 16.295) 27.830 1.919 ( -0.801 -3.514 -0.635) 3.660 2.052 ( -1.307 0.140 -1.574) 2.051 2.167 ( 12.983 -14.514 -2.671) 19.656 2.234 ( 20.373 -11.872 3.213) 23.798 2.470 ( 3.518 0.277 -7.932) 8.681 2.831 ( 0.927 1.846 0.255) 2.081 2.997 ( -3.318 2.534 2.080) 4.664 3.086 ( -1.269 2.454 -2.933) 4.029 3.177 ( -4.998 -1.872 -3.087) 6.165 3.256 ( -1.311 -0.137 -1.843) 2.266 3.523 ( -5.593 -2.832 2.159) 6.630 3.698 ( 7.247 -3.681 -1.705) 8.305 3.803 ( -0.697 -1.818 2.764) 3.381 4.056 ( 11.564 -9.983 -10.418) 18.491 4.421 ( 14.408 10.652 4.935) 18.586 4.821 ( -5.295 -0.377 -3.575) 6.400 4.899 ( 21.342 0.340 -3.967) 21.710 5.049 ( 15.849 -5.474 -2.508) 16.955 5.382 ( 2.908 9.466 -4.103) 10.719 5.556 ( -6.788 3.298 0.953) 7.607 5.732 ( -0.355 8.364 8.134) 11.673 5.842 ( -1.709 -2.305 4.268) 5.143 6.057 ( -8.935 -8.177 13.327) 18.008 6.285 ( 2.561 -2.582 9.133) 9.831 6.630 ( 7.476 11.178 -9.263) 16.329 7.031 ( 6.377 2.466 -3.996) 7.920 7.087 ( -1.219 4.653 -8.563) 9.821 7.191 ( 0.835 3.663 3.119) 4.883 7.304 ( 1.412 2.517 -1.508) 3.257 7.415 ( -0.726 -0.917 -5.062) 5.195 7.570 ( 3.997 4.854 -2.545) 6.784 7.730 ( -0.163 0.455 4.296) 4.323 7.773 ( 1.318 5.287 -3.405) 6.426 7.899 ( -6.363 -5.081 0.661) 8.169 8.084 ( 3.027 1.187 5.456) 6.351 8.271 ( 3.197 -4.502 0.233) 5.526 8.309 ( 6.926 0.759 -1.792) 7.194 8.361 ( -4.115 -8.703 -2.597) 9.971 8.583 ( 2.155 -7.036 -10.572) 12.881 8.782 ( 2.257 0.008 -8.975) 9.254 8.834 ( -17.495 -0.242 1.386) 17.551 9.059 ( 3.287 -4.379 2.941) 6.216 9.236 ( -18.675 -5.648 -0.471) 19.516 9.493 ( 0.188 0.832 -2.541) 2.681 9.574 ( -1.321 -4.867 7.142) 8.743 9.865 ( -0.850 -1.968 -9.313) 9.557 10.141 ( -4.687 0.020 0.509) 4.715 10.327 ( 3.599 10.180 1.538) 10.906 10.610 ( -5.325 0.014 14.457) 15.406 10.738 ( -0.006 -1.294 5.339) 5.494 10.838 ( -7.518 0.382 -0.373) 7.536 10.993 ( -1.169 2.821 6.849) 7.499 11.297 ( -2.335 -2.540 -0.080) 3.451 11.469 ( -5.160 1.735 -1.655) 5.690 11.582 ( -9.466 -4.200 -1.130) 10.417 11.608 ( -10.087 -2.353 -0.104) 10.358 12.000 ( 13.056 -0.138 2.099) 13.225 12.357 ( 12.136 8.335 -8.619) 17.060 12.530 ( 1.398 -0.098 1.777) 2.263 12.673 ( 1.880 -0.998 1.360) 2.526 19.524 ( 4.520 -0.510 1.624) 4.830 19.620 ( 1.169 -2.050 -0.308) 2.380 19.837 ( -10.873 -12.247 5.392) 17.242 20.169 ( -12.292 1.332 -2.763) 12.668 21.496 ( -0.157 1.160 4.450) 4.601 21.593 ( -4.409 -2.303 2.237) 5.455 21.907 ( -3.438 -1.682 3.627) 5.273 22.058 ( 4.033 6.215 -4.267) 8.549 22.251 ( 14.691 6.951 0.850) 16.275 22.848 ( 15.660 6.940 -12.532) 21.224 23.464 ( 0.559 3.821 13.018) 13.578 24.266 ( -8.214 -4.952 -10.101) 13.929 25.280 ( 1.178 -0.660 0.257) 1.374 25.365 ( 0.234 -1.591 -4.178) 4.476 25.593 ( -2.628 -1.452 4.535) 5.439 25.653 ( -3.252 -2.036 1.564) 4.144 ======================= Grid point 72 (25/63) ======================= q-point: ( 0.38 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.653 ( 18.350 -3.937 6.000) 19.704 1.829 ( 18.373 -4.893 11.271) 22.103 1.972 ( -0.776 -7.144 0.013) 7.185 2.017 ( 0.942 -2.246 2.132) 3.237 2.360 ( -3.390 -4.477 -1.079) 5.718 2.393 ( -1.680 1.353 -7.308) 7.619 2.710 ( 8.880 -2.706 -2.809) 9.699 2.806 ( -9.516 -2.994 2.134) 10.202 2.960 ( 6.384 0.373 3.658) 7.368 3.072 ( 4.633 2.690 0.746) 5.409 3.131 ( -3.148 -6.090 -1.595) 7.039 3.216 ( -0.389 4.569 -2.866) 5.407 3.478 ( -2.364 -3.937 1.248) 4.759 3.718 ( -5.621 2.827 3.483) 7.192 3.941 ( 7.587 -11.582 1.204) 13.898 4.290 ( 7.083 2.276 -15.892) 17.547 4.623 ( 10.571 2.347 -3.992) 11.540 4.743 ( 6.064 0.914 3.379) 7.001 5.211 ( -5.179 1.416 -3.006) 6.153 5.298 ( 10.914 8.400 -3.594) 14.233 5.366 ( 4.608 -1.786 -0.616) 4.981 5.529 ( -1.485 -0.846 10.379) 10.519 5.633 ( 1.865 -8.874 0.123) 9.069 5.764 ( 4.067 9.390 7.679) 12.794 6.086 ( -1.906 -11.456 7.720) 13.945 6.391 ( 3.324 8.598 -6.003) 11.001 6.690 ( 10.642 0.752 -0.859) 10.703 6.899 ( 1.264 11.376 3.461) 11.958 7.075 ( -6.993 1.554 -2.771) 7.681 7.201 ( 1.473 -2.107 -5.142) 5.749 7.366 ( 4.826 1.331 2.522) 5.606 7.444 ( 3.719 1.204 -5.887) 7.067 7.568 ( -0.131 5.920 0.158) 5.923 7.662 ( -7.816 -1.408 -4.894) 9.328 7.760 ( 3.199 0.208 -2.931) 4.344 7.876 ( 1.225 2.495 -1.729) 3.273 8.133 ( 0.931 -2.742 6.948) 7.527 8.327 ( -1.485 0.221 -4.675) 4.911 8.386 ( 3.822 1.308 0.191) 4.044 8.414 ( 0.013 -9.190 -1.971) 9.399 8.478 ( -15.611 -0.332 4.017) 16.123 8.698 ( 0.855 -3.136 -7.943) 8.582 8.792 ( -5.772 -2.708 -5.204) 8.230 8.908 ( -11.710 -3.150 -2.078) 12.303 9.234 ( 6.478 -3.965 1.600) 7.761 9.438 ( -3.312 0.306 2.331) 4.062 9.645 ( 3.742 -0.349 -4.112) 5.571 9.845 ( -4.977 -2.400 -3.920) 6.775 10.104 ( 1.268 -0.912 1.761) 2.354 10.298 ( 0.835 7.766 2.214) 8.118 10.540 ( 0.303 1.098 12.181) 12.234 10.696 ( -6.931 -1.507 4.916) 8.630 10.809 ( 4.767 -1.382 1.796) 5.278 10.954 ( -0.341 1.917 5.423) 5.762 11.285 ( -2.364 -0.757 -1.656) 2.984 11.352 ( -4.477 0.671 -0.125) 4.528 11.407 ( -12.235 -5.042 -1.769) 13.351 11.475 ( -5.620 0.193 -0.866) 5.689 12.225 ( 12.061 2.574 1.010) 12.374 12.438 ( 3.204 4.602 -5.525) 7.872 12.562 ( -0.884 -6.578 3.000) 7.284 12.682 ( 1.097 4.589 3.319) 5.769 19.627 ( 6.162 1.186 0.231) 6.279 19.672 ( 1.395 -3.245 -0.378) 3.553 19.798 ( -4.521 -6.992 1.451) 8.451 19.960 ( -8.773 1.166 -2.070) 9.089 21.474 ( 0.137 1.585 3.041) 3.432 21.538 ( -4.283 -2.089 3.656) 6.006 21.885 ( -2.298 -5.765 3.118) 6.945 22.016 ( 1.869 11.168 -1.489) 11.421 22.478 ( 14.828 3.250 -0.198) 15.181 22.903 ( -2.516 6.355 -8.545) 10.943 23.588 ( 10.559 -5.827 6.231) 13.575 24.108 ( -10.602 0.901 -6.199) 12.314 25.326 ( 2.805 -0.348 -0.155) 2.831 25.385 ( 0.151 -0.993 -2.741) 2.919 25.562 ( -1.171 -0.026 3.065) 3.281 25.607 ( -3.661 -1.824 0.957) 4.200 ======================= Grid point 73 (26/63) ======================= q-point: (-0.50 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.909 ( -7.712 -2.249 0.647) 8.059 1.909 ( 7.712 2.249 0.647) 8.059 2.115 ( 7.485 -6.603 3.673) 10.635 2.115 ( -7.485 6.603 3.673) 10.635 2.302 ( 1.001 -3.065 6.761) 7.491 2.302 ( -1.001 3.065 6.761) 7.491 2.729 ( -1.514 -8.232 -6.741) 10.747 2.729 ( 1.514 8.232 -6.741) 10.747 3.071 ( -2.435 -5.479 3.265) 6.828 3.071 ( 2.435 5.479 3.265) 6.828 3.188 ( -4.051 -7.111 -2.302) 8.501 3.188 ( 4.051 7.111 -2.302) 8.501 3.549 ( 3.321 -6.579 1.694) 7.562 3.549 ( -3.321 6.579 1.694) 7.562 4.205 ( 2.600 -14.492 -6.049) 15.918 4.205 ( -2.600 14.492 -6.049) 15.918 4.796 ( 5.448 -6.390 -0.552) 8.415 4.796 ( -5.448 6.390 -0.552) 8.415 5.204 ( -9.126 -0.594 -4.075) 10.013 5.204 ( 9.126 0.594 -4.075) 10.013 5.421 ( -1.619 -4.669 5.024) 7.048 5.421 ( 1.619 4.669 5.024) 7.048 5.833 ( -4.290 -9.265 7.037) 12.400 5.833 ( 4.290 9.265 7.037) 12.400 6.206 ( 2.465 -16.562 -3.950) 17.204 6.206 ( -2.465 16.562 -3.950) 17.204 6.893 ( -4.323 -6.918 1.965) 8.391 6.893 ( 4.323 6.918 1.965) 8.391 7.067 ( -11.932 -2.194 -3.128) 12.529 7.067 ( 11.932 2.194 -3.128) 12.529 7.453 ( 0.416 -6.587 3.306) 7.382 7.453 ( -0.416 6.587 3.306) 7.382 7.541 ( -6.452 -2.270 -6.093) 9.160 7.541 ( 6.452 2.270 -6.093) 9.160 7.847 ( -1.752 -1.779 -5.501) 6.041 7.847 ( 1.752 1.779 -5.501) 6.041 8.199 ( -3.616 -2.933 4.328) 6.356 8.199 ( 3.616 2.933 4.328) 6.356 8.394 ( -5.021 -9.541 -2.001) 10.966 8.394 ( 5.021 9.541 -2.001) 10.966 8.541 ( -0.537 -1.813 -0.374) 1.927 8.541 ( 0.537 1.813 -0.374) 1.927 8.830 ( -4.670 -1.525 -5.081) 7.068 8.830 ( 4.670 1.525 -5.081) 7.068 9.365 ( -2.706 -0.208 1.592) 3.146 9.365 ( 2.706 0.208 1.592) 3.146 9.738 ( -5.323 -4.049 -3.849) 7.717 9.738 ( 5.323 4.049 -3.849) 7.717 10.193 ( 0.066 -3.711 2.182) 4.305 10.193 ( -0.066 3.711 2.182) 4.305 10.595 ( -6.024 -4.095 8.600) 11.270 10.595 ( 6.024 4.095 8.600) 11.270 10.917 ( -4.059 0.206 2.745) 4.905 10.917 ( 4.059 -0.206 2.745) 4.905 11.249 ( -2.561 -0.425 -0.179) 2.602 11.249 ( 2.561 0.425 -0.179) 2.602 11.387 ( 0.798 -2.304 -2.167) 3.262 11.387 ( -0.798 2.304 -2.167) 3.262 12.382 ( -5.503 -2.975 -1.608) 6.459 12.382 ( 5.503 2.975 -1.608) 6.459 12.630 ( -1.528 -8.856 3.224) 9.548 12.630 ( 1.528 8.856 3.224) 9.548 19.699 ( -4.788 -7.062 -0.139) 8.533 19.699 ( 4.788 7.062 -0.139) 8.533 19.826 ( -1.002 -1.140 -0.690) 1.668 19.826 ( 1.002 1.140 -0.690) 1.668 21.486 ( -2.744 -2.684 3.366) 5.105 21.486 ( 2.744 2.684 3.366) 5.105 21.935 ( -1.339 -9.968 0.835) 10.092 21.935 ( 1.339 9.968 0.835) 10.092 22.718 ( -11.980 0.722 -2.700) 12.302 22.718 ( 11.980 -0.722 -2.700) 12.302 23.867 ( -10.928 3.469 -1.598) 11.577 23.867 ( 10.928 -3.469 -1.598) 11.577 25.375 ( -2.081 -0.379 -0.634) 2.208 25.375 ( 2.081 0.379 -0.634) 2.208 25.565 ( -2.151 -1.134 1.112) 2.674 25.565 ( 2.151 1.134 1.112) 2.674 ======================= Grid point 79 (27/63) ======================= q-point: ( 0.12 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.167 ( 25.984 0.000 6.513) 26.788 1.244 ( 22.140 0.000 15.240) 26.878 1.892 ( -2.020 -0.000 -0.119) 2.024 1.981 ( 23.023 0.000 3.491) 23.287 2.039 ( 2.137 0.000 -2.281) 3.126 2.128 ( 11.700 0.000 3.524) 12.219 2.475 ( 7.293 0.000 -9.478) 11.959 2.840 ( -4.759 -0.000 -0.601) 4.797 3.053 ( 2.852 0.000 4.430) 5.269 3.096 ( -0.840 -0.000 -2.608) 2.740 3.177 ( -5.045 -0.000 -5.106) 7.178 3.228 ( -1.784 -0.000 -3.315) 3.764 3.499 ( -4.837 -0.000 8.180) 9.503 3.673 ( -0.432 -0.000 2.114) 2.157 3.817 ( 1.141 0.000 -4.755) 4.890 3.903 ( 17.855 0.000 -12.697) 21.909 4.651 ( 14.869 0.000 -2.103) 15.017 4.680 ( 13.706 0.000 8.854) 16.317 4.932 ( -4.190 -0.000 -17.162) 17.666 4.956 ( 16.945 0.000 0.655) 16.958 5.564 ( -3.541 -0.000 -2.864) 4.555 5.568 ( 5.918 0.000 -5.321) 7.958 5.764 ( -15.505 -0.000 5.977) 16.617 5.874 ( 2.662 0.000 18.638) 18.828 6.017 ( 6.596 0.000 9.495) 11.562 6.186 ( -7.505 -0.000 14.722) 16.525 6.806 ( 6.994 0.000 -9.819) 12.056 6.957 ( 9.641 0.000 -14.139) 17.113 7.220 ( -0.313 -0.000 4.233) 4.245 7.230 ( -1.642 -0.000 -12.369) 12.477 7.317 ( 1.058 0.000 1.209) 1.606 7.359 ( -5.433 -0.000 1.317) 5.591 7.622 ( 3.908 0.000 -6.091) 7.237 7.751 ( 0.965 0.000 6.340) 6.413 7.814 ( 1.769 0.000 3.402) 3.834 7.861 ( -6.916 -0.000 -0.475) 6.932 8.109 ( 1.130 0.000 3.728) 3.895 8.144 ( -5.931 -0.000 0.170) 5.934 8.282 ( 2.868 0.000 0.171) 2.873 8.347 ( 11.874 0.000 -4.213) 12.599 8.519 ( 6.812 0.000 -7.921) 10.447 8.799 ( 3.135 0.000 -11.926) 12.331 8.840 ( -16.352 -0.000 2.073) 16.483 8.993 ( 2.625 0.000 2.564) 3.669 9.172 ( -20.973 -0.000 1.151) 21.005 9.500 ( 7.684 0.000 0.440) 7.697 9.519 ( -5.529 -0.000 3.703) 6.655 9.841 ( -1.859 -0.000 -9.118) 9.306 10.141 ( -4.906 -0.000 1.469) 5.122 10.453 ( 3.363 0.000 -1.583) 3.717 10.607 ( -5.732 -0.000 15.885) 16.888 10.717 ( -0.079 -0.000 5.033) 5.034 10.842 ( -9.031 -0.000 -0.883) 9.074 11.025 ( -1.919 -0.000 6.880) 7.142 11.254 ( -2.509 -0.000 1.387) 2.867 11.491 ( -4.612 -0.000 -1.387) 4.816 11.525 ( -10.610 -0.000 -1.081) 10.665 11.591 ( -8.982 -0.000 -0.128) 8.983 12.002 ( 16.087 0.000 1.925) 16.202 12.399 ( 2.477 0.000 -6.524) 6.979 12.568 ( -2.029 -0.000 0.228) 2.042 12.695 ( 12.528 0.000 -6.356) 14.048 19.483 ( -0.217 -0.000 1.674) 1.688 19.595 ( 2.137 0.000 0.193) 2.146 19.720 ( -2.168 -0.000 11.539) 11.741 20.184 ( -12.589 -0.000 -2.807) 12.898 21.508 ( 0.967 0.000 4.789) 4.886 21.568 ( -5.526 -0.000 2.336) 5.999 21.886 ( -4.784 -0.000 5.129) 7.014 22.112 ( 6.936 0.000 -4.979) 8.538 22.345 ( 12.486 0.000 0.804) 12.512 22.903 ( 14.247 0.000 -8.313) 16.495 23.557 ( -10.932 -0.000 6.132) 12.534 24.189 ( -0.873 -0.000 -10.434) 10.470 25.273 ( 1.044 0.000 0.188) 1.061 25.343 ( 0.879 0.000 -3.795) 3.896 25.575 ( -1.297 -0.000 4.722) 4.897 25.633 ( -2.886 -0.000 1.531) 3.266 ======================= Grid point 80 (28/63) ======================= q-point: ( 0.25 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.620 ( 23.338 1.014 4.923) 23.873 1.705 ( 21.390 -6.598 7.463) 23.596 1.874 ( 0.080 -1.123 1.501) 1.876 2.000 ( -2.421 -0.903 1.705) 3.095 2.208 ( 8.242 -5.666 -8.460) 13.100 2.474 ( -5.662 2.667 -5.062) 8.050 2.610 ( 21.144 -4.182 6.639) 22.553 2.785 ( -4.341 0.391 5.212) 6.794 2.989 ( -3.492 0.469 -4.141) 5.437 3.042 ( -5.587 -0.290 1.150) 5.711 3.155 ( 2.264 3.591 -0.543) 4.280 3.260 ( 3.019 -1.380 -1.772) 3.763 3.440 ( -0.469 -0.451 9.512) 9.534 3.725 ( 4.434 -2.905 2.667) 5.934 3.796 ( -2.416 -0.762 -3.848) 4.607 4.281 ( 19.544 -1.824 -15.606) 25.077 4.722 ( -4.866 4.572 -13.809) 15.339 4.805 ( 13.755 5.987 -3.294) 15.359 5.114 ( 7.844 -10.505 -4.277) 13.790 5.333 ( 8.889 1.501 1.318) 9.111 5.400 ( -9.563 0.979 6.575) 11.646 5.485 ( -3.708 -2.496 1.220) 4.633 5.643 ( 2.756 7.560 6.018) 10.048 5.840 ( -5.508 -7.358 11.822) 14.974 6.046 ( 4.394 10.477 11.515) 16.177 6.380 ( 15.403 -7.604 5.603) 18.069 6.809 ( -0.901 7.482 -13.179) 15.181 7.035 ( -8.064 0.431 0.922) 8.128 7.124 ( 0.126 4.423 -5.995) 7.451 7.192 ( 0.691 1.994 0.045) 2.111 7.330 ( -1.070 -1.736 1.711) 2.662 7.394 ( 2.419 -5.822 -5.778) 8.552 7.629 ( -11.919 -0.813 -1.095) 11.997 7.677 ( 2.651 3.214 -5.047) 6.545 7.732 ( -3.759 -3.114 0.157) 4.884 7.887 ( 0.491 0.606 -3.491) 3.577 8.103 ( 3.891 0.944 6.995) 8.060 8.210 ( 4.119 -7.438 1.531) 8.639 8.324 ( -0.444 0.108 -3.095) 3.128 8.506 ( -11.278 4.803 1.751) 12.382 8.554 ( 7.278 4.700 -2.760) 9.092 8.632 ( 1.307 -3.386 -3.245) 4.869 8.799 ( -2.615 3.156 -6.512) 7.695 8.853 ( -5.863 -2.184 -0.035) 6.256 9.124 ( 6.615 -5.672 -0.978) 8.769 9.443 ( -2.961 0.244 2.104) 3.641 9.613 ( 2.417 -1.591 -8.069) 8.573 9.800 ( -3.433 -1.652 -1.520) 4.102 10.090 ( -0.148 -0.335 3.399) 3.419 10.447 ( -3.418 6.415 7.331) 10.324 10.542 ( -0.626 -2.048 6.270) 6.625 10.685 ( -5.392 0.486 3.964) 6.710 10.786 ( 6.471 -0.777 1.692) 6.733 10.981 ( -2.163 0.829 5.648) 6.105 11.234 ( -1.587 -2.941 -1.593) 3.702 11.348 ( -8.089 -0.769 -2.116) 8.396 11.390 ( -5.767 2.488 0.551) 6.305 11.451 ( -5.994 -2.310 0.686) 6.460 12.255 ( 9.594 0.779 -0.959) 9.673 12.394 ( -3.502 -3.636 -3.065) 5.905 12.526 ( -0.752 0.417 4.136) 4.225 12.844 ( 6.989 6.650 -3.101) 10.133 19.509 ( -0.809 -5.986 1.404) 6.202 19.662 ( 4.805 -0.066 -1.479) 5.028 19.761 ( 5.123 0.555 4.229) 6.666 19.980 ( -8.956 0.580 -1.752) 9.144 21.477 ( -3.915 -0.626 3.367) 5.202 21.522 ( 0.163 0.088 3.094) 3.100 21.799 ( -5.042 -2.386 6.421) 8.505 22.185 ( 2.592 4.668 -4.279) 6.843 22.537 ( 10.452 2.106 0.320) 10.667 22.997 ( -7.391 2.493 -9.447) 12.251 23.500 ( 9.040 -2.468 7.828) 12.210 24.126 ( -6.137 0.658 -7.958) 10.071 25.321 ( 3.372 -0.142 -0.285) 3.387 25.365 ( 0.690 -0.717 -2.088) 2.313 25.562 ( -0.017 0.011 2.359) 2.360 25.579 ( -3.127 -0.806 1.162) 3.432 ======================= Grid point 81 (29/63) ======================= q-point: ( 0.38 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.864 ( -3.741 -2.090 1.477) 4.533 1.909 ( -0.706 -4.514 1.862) 4.934 2.022 ( 19.321 2.057 1.542) 19.491 2.209 ( 18.091 -3.391 7.581) 19.906 2.237 ( -9.430 4.833 5.853) 12.106 2.438 ( 3.986 1.316 -4.984) 6.516 2.600 ( -7.341 0.706 2.556) 7.805 2.844 ( 2.759 1.356 -4.755) 5.663 2.953 ( -4.648 -3.492 0.415) 5.828 3.036 ( 1.999 -7.363 0.959) 7.689 3.139 ( -1.801 1.561 -0.280) 2.399 3.324 ( 5.374 4.573 -2.045) 7.347 3.486 ( 5.110 0.675 5.027) 7.199 3.694 ( -2.017 5.926 3.257) 7.056 3.938 ( 6.850 -10.503 -3.698) 13.073 4.496 ( 2.079 14.248 -15.447) 21.118 4.681 ( 6.339 -4.536 -5.442) 9.507 4.912 ( -11.725 4.615 2.259) 12.801 5.112 ( 4.275 -7.295 -6.059) 10.402 5.206 ( -4.414 -1.241 -2.342) 5.149 5.376 ( -3.904 -0.270 7.461) 8.425 5.548 ( -2.359 6.711 6.361) 9.543 5.670 ( 2.342 -6.444 3.674) 7.778 5.909 ( 4.514 -8.471 0.189) 9.601 6.037 ( 1.895 6.636 8.964) 11.313 6.527 ( -0.165 12.867 -4.789) 13.731 6.757 ( -6.256 -4.157 -2.585) 7.944 6.930 ( 0.786 -4.602 3.470) 5.817 7.024 ( -8.977 1.597 -0.937) 9.166 7.140 ( 0.529 3.644 0.465) 3.711 7.320 ( -3.623 -4.300 3.065) 6.404 7.394 ( -11.356 -7.319 -2.200) 13.688 7.565 ( 3.490 -0.585 -5.960) 6.931 7.654 ( 2.581 6.665 -4.168) 8.274 7.709 ( -5.596 -8.787 -1.869) 10.584 7.833 ( -5.705 -1.711 -7.317) 9.435 8.166 ( -1.706 -1.992 6.068) 6.610 8.232 ( -0.043 -0.634 -4.293) 4.340 8.313 ( 0.251 1.004 4.520) 4.637 8.483 ( 14.771 -0.890 0.352) 14.802 8.602 ( 6.673 9.535 -3.539) 12.164 8.665 ( 4.916 6.225 -3.509) 8.674 8.823 ( 0.371 1.774 -0.483) 1.876 8.865 ( 7.583 2.311 -4.662) 9.196 9.300 ( 4.502 -5.170 0.095) 6.856 9.390 ( -2.368 1.101 0.637) 2.688 9.620 ( -4.666 -5.978 -3.124) 8.201 9.777 ( 1.420 -0.427 -4.673) 4.903 10.126 ( 0.912 -2.202 3.030) 3.856 10.292 ( -5.723 5.198 1.834) 7.946 10.510 ( -4.184 -4.493 8.959) 10.861 10.684 ( 5.210 4.380 7.691) 10.270 10.912 ( 2.817 -0.203 2.521) 3.786 10.925 ( -3.247 0.403 3.064) 4.483 11.251 ( 1.935 0.123 -0.931) 2.151 11.263 ( 1.524 0.487 -0.964) 1.868 11.327 ( 0.776 -1.997 -0.829) 2.298 11.403 ( -0.958 -1.114 -0.430) 1.531 12.289 ( -6.171 -3.989 -2.364) 7.719 12.335 ( -7.547 -5.783 -2.038) 9.724 12.596 ( 8.268 3.030 6.110) 10.717 12.840 ( 1.957 9.626 -0.376) 9.830 19.546 ( -2.600 -7.004 1.895) 7.707 19.768 ( 5.788 -0.289 -2.905) 6.483 19.826 ( -2.406 2.156 0.617) 3.289 19.883 ( 6.040 3.012 -0.515) 6.770 21.432 ( -2.610 -2.254 3.819) 5.145 21.528 ( 1.828 1.181 2.081) 3.011 21.766 ( -3.146 -6.067 4.497) 8.181 22.122 ( -1.657 7.820 -2.780) 8.464 22.696 ( 6.420 -1.265 -2.564) 7.027 22.727 ( -16.502 0.214 -2.538) 16.697 23.791 ( 15.834 -2.748 0.217) 16.072 23.954 ( -9.806 3.672 -3.082) 10.915 25.366 ( -1.268 -0.404 -0.246) 1.353 25.381 ( 2.544 0.176 -0.938) 2.717 25.544 ( -1.189 -0.861 1.730) 2.269 25.584 ( 2.886 0.751 0.443) 3.015 ======================= Grid point 82 (30/63) ======================= q-point: (-0.50 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.746 ( -7.707 4.478 4.800) 10.123 1.889 ( -11.348 -1.009 14.222) 18.223 2.009 ( -2.341 3.716 -0.252) 4.399 2.219 ( -6.528 12.495 2.315) 14.286 2.321 ( 10.897 -0.099 -1.209) 10.965 2.479 ( 6.312 2.484 2.134) 7.111 2.673 ( 1.462 -4.998 -4.897) 7.148 2.873 ( 5.038 1.512 -7.658) 9.291 2.937 ( -3.898 -2.799 1.184) 4.943 3.013 ( -8.428 -3.410 -0.494) 9.105 3.120 ( 0.882 -1.832 4.439) 4.883 3.337 ( 3.967 10.406 0.039) 11.136 3.583 ( 3.475 3.991 -1.143) 5.414 3.674 ( 8.738 1.219 1.058) 8.886 4.079 ( -5.300 -1.912 -4.083) 6.958 4.319 ( -0.227 10.176 1.008) 10.228 4.608 ( -16.718 0.461 -4.085) 17.216 4.738 ( -2.707 -1.255 -0.230) 2.992 5.119 ( -14.689 -6.016 0.993) 15.905 5.206 ( 6.665 0.270 -4.072) 7.815 5.353 ( -9.224 -4.151 -1.638) 10.247 5.491 ( -10.906 -2.891 5.740) 12.658 5.636 ( 11.048 -0.460 8.484) 13.937 5.909 ( -5.105 13.161 -4.954) 14.960 6.137 ( 3.155 -11.775 -8.454) 14.835 6.373 ( 1.161 13.860 4.205) 14.530 6.642 ( -9.370 -7.564 0.943) 12.079 6.763 ( -10.217 1.673 3.978) 11.091 6.981 ( -3.384 -7.567 -0.278) 8.294 7.217 ( -4.526 -4.481 -5.097) 8.157 7.267 ( -6.178 -4.651 -1.885) 7.959 7.289 ( -3.573 -10.806 6.586) 13.150 7.561 ( -0.218 2.876 -1.886) 3.446 7.675 ( 0.713 0.663 -8.138) 8.196 7.696 ( -5.142 -8.125 -0.096) 9.616 7.826 ( 5.053 0.432 -2.431) 5.624 8.173 ( -3.327 1.063 1.627) 3.853 8.218 ( -0.993 -5.247 -6.157) 8.150 8.444 ( 14.392 2.500 9.975) 17.689 8.566 ( -2.036 3.980 -3.864) 5.909 8.654 ( 8.607 14.008 -3.676) 16.846 8.803 ( 7.639 8.061 -7.016) 13.136 8.867 ( 8.544 4.107 -3.064) 9.963 8.980 ( 15.265 4.543 -3.386) 16.283 9.281 ( -4.800 1.184 2.199) 5.411 9.420 ( 2.878 -1.456 1.993) 3.792 9.598 ( -2.300 -5.080 0.371) 5.588 9.872 ( 6.127 -0.220 -6.033) 8.601 10.111 ( -3.310 -0.901 2.465) 4.224 10.174 ( -6.221 -3.642 -2.300) 7.567 10.529 ( 3.573 -0.295 11.215) 11.774 10.734 ( 3.762 2.472 7.965) 9.149 10.837 ( -3.163 1.409 1.585) 3.808 10.908 ( -2.537 -2.464 5.115) 6.219 11.280 ( 1.484 -0.718 -0.836) 1.848 11.351 ( 4.201 0.308 0.182) 4.216 11.445 ( 6.522 -2.546 -0.721) 7.038 11.514 ( 16.307 4.850 -2.472) 17.191 12.155 ( -10.859 -3.811 1.122) 11.563 12.258 ( -9.919 -9.512 -2.003) 13.888 12.689 ( 4.590 4.894 3.658) 7.642 12.751 ( -0.519 8.239 0.999) 8.315 19.545 ( -4.089 -5.006 2.785) 7.038 19.726 ( -3.066 2.399 1.546) 4.189 19.913 ( 7.619 -0.396 -4.077) 8.650 19.998 ( 11.082 7.294 -2.385) 13.480 21.426 ( -0.746 -2.843 3.369) 4.471 21.581 ( 5.069 1.384 1.988) 5.618 21.791 ( -2.854 -9.586 1.735) 10.152 22.007 ( -2.749 5.475 -0.587) 6.154 22.419 ( -17.373 -2.543 -0.212) 17.559 22.779 ( -2.555 -5.410 -7.893) 9.904 23.705 ( -11.152 5.348 5.037) 13.355 24.096 ( 14.862 -0.314 -4.395) 15.501 25.333 ( -2.023 0.321 0.061) 2.049 25.400 ( 0.190 0.575 -2.801) 2.866 25.562 ( 2.541 0.027 3.635) 4.435 25.643 ( 4.354 1.575 0.578) 4.666 ======================= Grid point 83 (31/63) ======================= q-point: (-0.38 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.479 ( -9.958 15.228 11.004) 21.264 1.558 ( -16.109 8.622 19.039) 26.388 2.013 ( -3.335 3.655 0.081) 4.949 2.036 ( 1.650 1.175 -1.537) 2.543 2.405 ( -3.387 7.812 -8.957) 12.359 2.475 ( -0.448 3.404 -4.165) 5.397 2.537 ( -13.867 11.005 -0.459) 17.709 2.777 ( -8.423 -2.411 3.338) 9.376 2.929 ( -1.013 -3.348 1.914) 3.987 3.044 ( 7.319 -1.895 -5.334) 9.253 3.210 ( 3.954 -3.575 -1.011) 5.426 3.308 ( 5.525 10.824 1.377) 12.231 3.615 ( 5.352 5.686 -3.961) 8.756 3.824 ( -5.044 6.878 -0.510) 8.545 3.852 ( 1.771 2.994 4.421) 5.626 4.232 ( -17.081 5.709 -6.455) 19.131 4.281 ( -5.327 -0.715 5.788) 7.899 4.797 ( 5.129 -2.401 -3.569) 6.694 4.842 ( -22.068 -6.972 6.047) 23.920 4.994 ( -18.463 -4.371 -2.908) 19.195 5.336 ( -2.554 -0.444 -2.388) 3.524 5.458 ( 1.645 -7.713 -5.293) 9.497 5.687 ( -0.690 8.509 7.546) 11.394 5.907 ( 9.883 2.540 -4.330) 11.085 6.168 ( -0.797 -3.528 1.309) 3.846 6.307 ( -0.141 6.698 6.154) 9.097 6.494 ( -7.753 -1.678 1.306) 8.039 6.822 ( 4.823 -11.824 0.999) 12.808 6.966 ( -8.350 -11.616 2.680) 14.555 7.175 ( -7.720 -2.827 -4.811) 9.526 7.193 ( 0.208 -4.482 -5.708) 7.260 7.338 ( -4.426 -9.743 1.047) 10.752 7.520 ( -2.182 1.485 -3.102) 4.073 7.645 ( -5.927 -7.700 -6.791) 11.855 7.721 ( 2.063 -1.081 1.831) 2.962 7.947 ( 7.672 1.132 1.565) 7.912 8.052 ( -8.050 -1.341 1.766) 8.349 8.257 ( -0.128 -1.849 -5.678) 5.973 8.467 ( -4.030 3.805 -4.239) 6.978 8.530 ( 3.867 14.854 4.348) 15.953 8.771 ( 4.945 7.337 -3.975) 9.700 8.838 ( 1.271 5.092 -9.160) 10.557 8.880 ( 15.573 7.323 -2.971) 17.463 9.118 ( -3.439 1.441 3.781) 5.310 9.352 ( 10.112 4.264 1.707) 11.106 9.475 ( 7.202 -0.205 -5.762) 9.225 9.668 ( 7.525 3.275 6.360) 10.383 9.901 ( -1.283 1.554 -8.158) 8.403 10.106 ( -6.067 -8.588 1.291) 10.594 10.148 ( 5.172 -1.706 -0.869) 5.515 10.622 ( 6.294 1.476 12.931) 14.457 10.754 ( -0.057 0.332 6.607) 6.615 10.832 ( 3.665 0.106 0.841) 3.761 10.920 ( -0.053 -4.438 6.458) 7.836 11.312 ( 1.669 -1.030 -0.133) 1.966 11.438 ( 4.512 -1.148 -2.074) 5.097 11.595 ( 6.701 -0.907 -0.132) 6.763 11.717 ( 6.001 4.919 -1.739) 7.952 12.032 ( 0.658 3.576 2.285) 4.295 12.138 ( -13.728 -10.005 -0.775) 17.005 12.610 ( -3.204 5.863 2.100) 7.004 12.731 ( 1.466 4.054 1.276) 4.496 19.500 ( -4.294 -2.221 3.622) 6.040 19.660 ( -1.605 2.209 2.271) 3.552 20.063 ( 11.534 4.285 -5.536) 13.492 20.172 ( 14.994 5.424 -2.389) 16.123 21.458 ( 0.823 -2.767 3.746) 4.729 21.651 ( 3.796 3.256 1.575) 5.243 21.856 ( -1.602 -12.041 -2.341) 12.370 21.936 ( -1.665 0.364 1.746) 2.440 22.144 ( -15.817 -4.076 -0.560) 16.343 22.671 ( -16.777 -8.121 -13.443) 22.981 23.475 ( -8.154 3.293 15.710) 18.003 24.339 ( 12.301 2.426 -8.960) 15.410 25.297 ( -0.919 0.968 0.496) 1.423 25.392 ( 0.093 1.102 -3.285) 3.466 25.619 ( 3.868 1.082 4.176) 5.794 25.703 ( 4.212 2.541 1.387) 5.111 ======================= Grid point 84 (32/63) ======================= q-point: (-0.25 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.117 ( -7.759 21.557 13.062) 26.373 1.184 ( -11.419 13.392 24.236) 29.952 1.893 ( -16.999 19.942 9.381) 27.833 1.960 ( -4.796 8.400 -0.388) 9.680 2.097 ( 0.933 1.836 -1.331) 2.453 2.223 ( -4.285 10.734 -12.111) 16.741 2.364 ( -7.926 2.806 -7.173) 11.052 2.796 ( 2.508 -5.560 2.940) 6.771 2.977 ( 0.205 -6.308 -0.633) 6.343 3.180 ( 5.870 0.413 -5.008) 7.727 3.291 ( 2.899 6.295 -0.678) 6.963 3.296 ( 3.089 2.517 -5.074) 6.451 3.527 ( -9.776 3.410 -4.607) 11.332 3.677 ( 0.944 6.690 -4.923) 8.360 3.891 ( -6.123 2.532 2.084) 6.946 3.936 ( 2.529 7.610 3.573) 8.779 4.110 ( -13.835 -2.013 6.283) 15.328 4.589 ( -7.764 -2.503 6.534) 10.452 4.684 ( -16.971 -2.502 -4.298) 17.685 5.006 ( 12.828 -2.578 -4.319) 13.779 5.322 ( -0.135 -3.208 -7.114) 7.805 5.495 ( -8.554 -3.717 -3.976) 10.139 5.694 ( 4.999 -2.186 9.780) 11.199 5.971 ( 4.295 0.974 0.087) 4.405 6.226 ( -1.302 3.628 10.419) 11.109 6.264 ( -0.318 -4.681 6.464) 7.987 6.494 ( 6.597 -3.301 -0.706) 7.410 6.846 ( -7.448 -5.398 -2.964) 9.664 7.023 ( -8.441 -4.644 -0.829) 9.669 7.068 ( 0.453 -2.602 -4.546) 5.257 7.282 ( 2.066 -9.476 -2.044) 9.911 7.349 ( -2.813 -7.694 -2.102) 8.457 7.469 ( -3.035 -2.372 -3.944) 5.513 7.661 ( -1.329 -9.994 -6.739) 12.126 7.767 ( 2.169 0.432 4.326) 4.859 7.935 ( -6.031 -3.300 0.622) 6.903 8.056 ( 3.702 0.934 0.977) 3.941 8.242 ( 0.333 3.963 -2.131) 4.511 8.346 ( -2.399 7.969 -1.633) 8.481 8.415 ( -0.947 11.928 3.599) 12.495 8.717 ( -4.006 0.209 -11.320) 12.009 8.778 ( 4.445 13.842 -12.152) 18.948 9.059 ( 1.005 3.318 2.118) 4.062 9.124 ( 10.058 2.353 3.839) 11.019 9.325 ( -5.298 -1.497 7.188) 9.054 9.669 ( 10.145 5.202 -9.550) 14.872 9.727 ( 3.743 5.856 2.504) 7.387 9.883 ( 1.368 1.625 -11.501) 11.695 10.196 ( 5.872 -9.021 4.383) 11.622 10.264 ( 5.112 -2.375 1.554) 5.847 10.696 ( 2.289 1.468 7.786) 8.247 10.772 ( 2.794 0.015 13.527) 13.812 10.923 ( 3.488 -3.309 -1.349) 4.994 10.973 ( 0.595 -4.256 6.989) 8.204 11.376 ( 4.839 -0.214 0.319) 4.854 11.523 ( 1.610 -2.064 -2.318) 3.497 11.586 ( -10.053 -0.898 -0.370) 10.100 11.690 ( -3.270 -2.429 -2.320) 4.688 11.956 ( -10.275 -2.693 3.551) 11.199 12.108 ( 11.195 13.529 -0.517) 17.568 12.511 ( -2.664 2.305 1.922) 4.013 12.691 ( -1.119 4.048 -0.786) 4.273 19.450 ( -2.410 -1.082 4.671) 5.366 19.620 ( -0.651 1.849 1.935) 2.754 20.296 ( 16.708 1.962 -5.583) 17.725 20.445 ( 23.080 8.650 -3.249) 24.861 21.481 ( -1.356 -0.736 4.742) 4.987 21.654 ( -1.881 0.714 -2.522) 3.226 21.877 ( -13.959 -8.272 -3.832) 16.672 21.905 ( -4.992 -4.787 1.222) 7.023 21.992 ( 1.491 -1.816 -2.784) 3.643 22.383 ( -19.972 -10.766 -10.317) 24.925 23.342 ( -6.230 -2.758 24.603) 25.529 24.487 ( 7.356 5.405 -14.331) 16.991 25.287 ( 0.764 0.702 1.624) 1.927 25.387 ( 0.699 1.222 -2.722) 3.064 25.671 ( 2.889 1.794 3.121) 4.616 25.748 ( 4.020 3.610 1.857) 5.714 ======================= Grid point 85 (33/63) ======================= q-point: (-0.12 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.840 ( -0.000 19.969 18.739) 27.384 0.883 ( -0.000 21.850 19.331) 29.174 1.345 ( -0.000 29.481 30.294) 42.271 1.932 ( -0.000 0.577 -4.884) 4.918 2.060 ( -0.000 10.307 -16.119) 19.133 2.124 ( 0.000 -0.281 -0.173) 0.330 2.258 ( -0.000 2.020 -6.384) 6.696 2.875 ( 0.000 -4.675 2.900) 5.501 3.041 ( 0.000 -3.787 -3.190) 4.951 3.159 ( -0.000 11.350 -4.653) 12.267 3.295 ( 0.000 -2.898 -1.186) 3.131 3.360 ( 0.000 -1.872 -8.150) 8.362 3.385 ( -0.000 0.559 -6.802) 6.825 3.599 ( -0.000 4.819 -10.143) 11.230 3.792 ( -0.000 7.141 4.983) 8.708 3.925 ( -0.000 6.214 7.133) 9.460 3.996 ( 0.000 -7.257 3.784) 8.184 4.412 ( -0.000 10.806 -11.416) 15.719 4.657 ( 0.000 -14.492 20.128) 24.802 5.262 ( -0.000 5.221 14.047) 14.986 5.298 ( 0.000 -4.239 -13.705) 14.346 5.357 ( 0.000 -4.449 -11.130) 11.986 5.792 ( 0.000 -2.959 3.352) 4.471 6.048 ( 0.000 -2.919 1.181) 3.149 6.180 ( -0.000 3.763 16.511) 16.935 6.311 ( 0.000 -10.945 0.548) 10.959 6.656 ( 0.000 -2.521 1.159) 2.775 6.744 ( -0.000 6.477 -6.547) 9.209 6.955 ( 0.000 -7.397 3.313) 8.105 7.059 ( 0.000 -0.068 -2.733) 2.734 7.341 ( 0.000 -0.376 -4.245) 4.262 7.469 ( 0.000 -5.161 -4.478) 6.832 7.473 ( 0.000 -13.278 -2.434) 13.499 7.755 ( 0.000 -6.075 -3.740) 7.134 7.777 ( -0.000 1.123 6.149) 6.251 7.924 ( 0.000 -5.502 -0.066) 5.503 8.017 ( -0.000 9.847 -5.208) 11.140 8.234 ( 0.000 -0.057 5.665) 5.665 8.249 ( -0.000 6.350 0.011) 6.350 8.285 ( -0.000 8.774 3.543) 9.462 8.673 ( 0.000 -0.477 -13.334) 13.342 8.686 ( -0.000 15.538 -12.564) 19.982 9.051 ( -0.000 2.239 2.219) 3.152 9.197 ( -0.000 2.483 3.741) 4.490 9.274 ( 0.000 -1.434 10.437) 10.535 9.713 ( -0.000 5.162 -9.277) 10.617 9.734 ( -0.000 0.987 -3.367) 3.509 9.882 ( -0.000 1.738 -14.933) 15.034 10.285 ( -0.000 0.239 0.693) 0.733 10.492 ( 0.000 -17.281 5.014) 17.994 10.695 ( -0.000 1.115 5.044) 5.166 10.816 ( 0.000 -0.843 17.754) 17.774 10.996 ( 0.000 -3.503 -2.196) 4.135 11.025 ( 0.000 -5.720 9.445) 11.042 11.400 ( 0.000 -0.426 1.592) 1.648 11.484 ( -0.000 2.445 -0.142) 2.449 11.553 ( 0.000 -1.695 -2.955) 3.407 11.596 ( 0.000 -2.790 -2.086) 3.484 11.871 ( -0.000 3.145 3.520) 4.720 12.065 ( -0.000 18.240 -2.726) 18.442 12.475 ( -0.000 0.194 1.546) 1.558 12.634 ( -0.000 3.820 -1.787) 4.217 19.443 ( 0.000 -1.927 4.937) 5.300 19.598 ( -0.000 1.516 0.879) 1.752 20.494 ( 0.000 -3.848 -2.469) 4.572 20.773 ( -0.000 16.512 -20.827) 26.578 21.386 ( 0.000 -2.275 3.317) 4.022 21.491 ( -0.000 2.441 2.554) 3.533 21.855 ( 0.000 -2.942 -1.996) 3.555 21.858 ( 0.000 -9.796 4.324) 10.708 22.005 ( -0.000 3.654 -3.684) 5.189 22.333 ( 0.000 -16.435 -4.317) 16.992 23.333 ( 0.000 -11.644 31.108) 33.216 24.477 ( -0.000 11.553 -18.588) 21.886 25.300 ( 0.000 -0.897 1.129) 1.442 25.391 ( -0.000 0.377 -2.183) 2.215 25.679 ( -0.000 2.294 1.973) 3.025 25.757 ( -0.000 4.773 0.705) 4.825 ======================= Grid point 88 (34/63) ======================= q-point: ( 0.25 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.829 ( 0.916 0.000 2.986) 3.123 1.857 ( -1.188 -0.000 1.679) 2.056 2.102 ( 19.278 0.000 2.640) 19.457 2.139 ( 19.032 0.000 3.398) 19.333 2.311 ( -11.125 -0.000 5.603) 12.456 2.367 ( 10.975 0.000 -4.704) 11.941 2.714 ( -6.030 -0.000 3.893) 7.178 2.809 ( -5.205 -0.000 -2.548) 5.796 2.893 ( 5.015 0.000 2.661) 5.677 2.977 ( -3.172 -0.000 -4.379) 5.407 3.168 ( -2.667 -0.000 4.421) 5.164 3.346 ( 6.295 0.000 -3.984) 7.449 3.512 ( 6.744 0.000 7.680) 10.221 3.744 ( -1.947 -0.000 0.463) 2.001 3.843 ( 9.410 0.000 -1.301) 9.500 4.622 ( 13.013 0.000 -11.227) 17.187 4.718 ( 3.213 0.000 -23.193) 23.415 4.952 ( -23.856 -0.000 11.464) 26.468 4.971 ( 2.538 0.000 -17.943) 18.121 5.193 ( 1.280 0.000 5.702) 5.844 5.382 ( -3.410 -0.000 10.283) 10.834 5.596 ( 5.583 0.000 4.565) 7.212 5.632 ( -5.213 -0.000 7.970) 9.524 5.813 ( 2.699 0.000 -1.384) 3.033 6.124 ( 0.465 0.000 8.089) 8.103 6.617 ( 9.048 0.000 3.786) 9.808 6.769 ( -4.582 -0.000 -13.166) 13.940 6.856 ( -11.558 -0.000 7.418) 13.734 7.086 ( -5.123 -0.000 -1.955) 5.483 7.194 ( -6.800 -0.000 6.628) 9.496 7.271 ( -9.151 -0.000 -0.622) 9.172 7.273 ( -6.786 -0.000 -2.725) 7.313 7.536 ( 5.377 0.000 -6.887) 8.738 7.590 ( -5.294 -0.000 1.089) 5.405 7.756 ( 3.865 0.000 -7.655) 8.576 7.810 ( -8.204 -0.000 -6.613) 10.537 8.123 ( -8.014 -0.000 3.916) 8.919 8.264 ( 0.097 0.000 -4.504) 4.505 8.299 ( 6.855 0.000 4.804) 8.371 8.476 ( 15.928 0.000 1.562) 16.004 8.683 ( -2.600 -0.000 -7.423) 7.865 8.760 ( 15.093 0.000 0.631) 15.106 8.850 ( 5.176 0.000 1.139) 5.299 8.929 ( 9.291 0.000 -3.063) 9.783 9.207 ( 5.758 0.000 -2.259) 6.185 9.405 ( -1.516 -0.000 -0.588) 1.626 9.551 ( -7.105 -0.000 -2.729) 7.611 9.762 ( 1.009 0.000 -5.231) 5.327 10.104 ( 0.024 0.000 4.047) 4.047 10.374 ( -11.375 -0.000 -2.838) 11.723 10.435 ( 0.387 0.000 14.013) 14.019 10.737 ( 5.042 0.000 6.455) 8.191 10.909 ( 2.815 0.000 2.467) 3.743 10.930 ( -3.662 -0.000 3.134) 4.820 11.234 ( 6.731 0.000 -2.259) 7.100 11.273 ( 0.395 0.000 -1.329) 1.386 11.333 ( -3.178 -0.000 0.555) 3.226 11.369 ( 1.127 0.000 1.564) 1.928 12.253 ( -7.315 -0.000 -3.213) 7.990 12.264 ( -7.559 -0.000 -1.809) 7.772 12.634 ( 9.209 0.000 6.141) 11.068 12.946 ( 0.481 0.000 -1.691) 1.758 19.468 ( -0.695 -0.000 3.022) 3.101 19.761 ( 6.165 0.000 -3.276) 6.982 19.850 ( -5.529 -0.000 0.669) 5.569 19.917 ( 10.022 0.000 -0.544) 10.036 21.408 ( -2.723 -0.000 3.924) 4.776 21.535 ( 0.683 0.000 0.928) 1.152 21.708 ( -2.844 -0.000 6.453) 7.052 22.207 ( -3.223 -0.000 -4.613) 5.627 22.680 ( 4.456 0.000 -2.243) 4.989 22.729 ( -18.588 -0.000 -2.431) 18.747 23.763 ( 17.767 0.000 1.106) 17.801 23.993 ( -9.293 -0.000 -3.640) 9.980 25.362 ( -0.857 -0.000 -0.042) 0.858 25.382 ( 2.743 0.000 -1.049) 2.937 25.534 ( -0.751 -0.000 1.960) 2.099 25.592 ( 3.136 0.000 0.157) 3.140 ======================= Grid point 89 (35/63) ======================= q-point: (-0.62 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.806 ( -2.256 1.192 6.427) 6.915 1.835 ( -3.366 -1.908 6.937) 7.943 2.109 ( -6.330 3.875 5.534) 9.258 2.357 ( 10.684 3.822 1.242) 11.415 2.457 ( 2.813 2.279 2.132) 4.201 2.501 ( -1.877 6.359 1.326) 6.761 2.585 ( 8.171 -2.061 -1.671) 8.591 2.755 ( -2.948 -8.524 -4.408) 10.039 2.935 ( 1.549 0.744 -6.694) 6.911 2.979 ( -2.373 -3.194 3.104) 5.046 3.077 ( -4.823 0.027 3.783) 6.129 3.467 ( 7.010 1.309 -2.210) 7.466 3.639 ( 8.552 3.439 2.481) 9.546 3.730 ( 1.728 1.117 0.540) 2.127 4.037 ( 9.019 -0.223 -1.879) 9.215 4.497 ( -18.674 3.278 13.737) 23.414 4.689 ( -1.481 0.132 -10.672) 10.775 4.708 ( -7.785 7.654 -12.317) 16.459 5.004 ( -9.370 -5.190 -5.940) 12.248 5.200 ( -3.396 -8.056 -4.665) 9.910 5.276 ( 1.625 4.045 7.363) 8.556 5.453 ( -20.166 -1.507 3.402) 20.507 5.690 ( 12.215 4.135 2.595) 13.154 5.914 ( 3.306 -7.558 -3.098) 8.812 6.109 ( 0.600 4.139 2.531) 4.889 6.562 ( -8.338 5.354 5.751) 11.457 6.632 ( -4.835 5.560 -11.327) 13.512 6.775 ( -6.357 -10.403 -1.433) 12.275 6.878 ( -11.460 7.913 4.070) 14.509 7.062 ( -6.544 -7.334 1.837) 9.999 7.122 ( -9.987 -3.907 7.495) 13.083 7.185 ( -5.211 -6.322 -2.879) 8.683 7.539 ( -3.998 -4.598 4.111) 7.350 7.611 ( 0.806 1.217 -3.828) 4.097 7.704 ( -0.902 1.537 -5.411) 5.697 7.841 ( 5.699 0.363 -6.424) 8.595 8.142 ( 4.897 -2.207 -3.794) 6.576 8.187 ( -6.294 0.336 -1.703) 6.529 8.480 ( 14.568 1.015 8.840) 17.071 8.590 ( -5.554 -0.098 -7.138) 9.044 8.871 ( 17.296 4.538 -2.377) 18.039 8.901 ( 2.291 1.430 -1.478) 3.079 9.010 ( 15.626 9.541 -3.186) 18.584 9.089 ( 12.158 4.282 -3.120) 13.262 9.297 ( -0.290 1.155 -0.274) 1.222 9.401 ( 2.721 -0.083 0.987) 2.895 9.456 ( -2.501 -7.999 2.391) 8.715 9.845 ( 6.646 -1.550 -6.250) 9.254 10.069 ( -3.445 -1.772 1.775) 4.261 10.158 ( -10.629 0.402 -3.177) 11.100 10.511 ( 5.679 -1.096 8.736) 10.477 10.788 ( 1.342 1.995 9.048) 9.362 10.860 ( -3.080 0.513 2.760) 4.167 10.872 ( -3.535 -0.615 3.783) 5.214 11.268 ( -1.124 -0.209 0.503) 1.249 11.354 ( 3.415 -0.315 -0.140) 3.432 11.395 ( 8.315 -1.583 0.757) 8.498 11.582 ( 20.293 1.802 -2.264) 20.498 12.098 ( -8.646 -1.577 -0.238) 8.792 12.125 ( -9.246 -3.464 -0.345) 9.879 12.768 ( 5.709 2.358 3.198) 6.955 12.882 ( -4.465 3.827 0.223) 5.885 19.464 ( -1.481 -2.425 3.787) 4.735 19.766 ( -2.968 1.309 3.196) 4.554 19.892 ( 7.405 -0.836 -5.248) 9.115 20.110 ( 12.294 3.020 -3.467) 13.126 21.379 ( -1.179 -1.433 3.286) 3.774 21.559 ( 1.323 -2.457 -0.529) 2.841 21.694 ( 0.270 -0.785 4.816) 4.887 22.084 ( -7.647 2.044 -2.945) 8.446 22.383 ( -18.707 -0.958 0.202) 18.732 22.704 ( -3.385 -1.891 -7.871) 8.774 23.783 ( -11.806 2.142 4.658) 12.871 24.093 ( 17.025 -0.028 -3.440) 17.369 25.338 ( -1.445 0.130 0.256) 1.473 25.408 ( 0.454 0.200 -2.450) 2.500 25.563 ( 3.375 0.001 3.747) 5.043 25.665 ( 4.709 0.573 0.308) 4.753 ======================= Grid point 90 (36/63) ======================= q-point: (-0.50 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.678 ( -10.124 3.369 23.593) 25.894 1.756 ( -0.491 9.701 4.130) 10.555 2.032 ( 0.326 2.558 -2.596) 3.659 2.177 ( -9.724 9.731 2.473) 13.977 2.445 ( 0.734 -0.556 -2.916) 3.058 2.535 ( -3.746 -2.312 -2.305) 4.969 2.647 ( -2.899 4.290 -5.086) 7.258 2.764 ( -7.171 0.760 -0.510) 7.229 2.874 ( -0.927 -3.092 3.071) 4.455 3.022 ( 5.784 -0.923 -4.958) 7.674 3.124 ( 4.202 -4.890 4.738) 8.001 3.539 ( 5.626 9.486 0.538) 11.042 3.702 ( 2.859 3.210 -1.376) 4.513 3.866 ( 10.832 1.118 -2.392) 11.150 4.001 ( -6.993 7.909 3.559) 11.141 4.269 ( -9.884 2.914 4.131) 11.102 4.388 ( -13.826 2.554 1.649) 14.156 4.647 ( -10.251 -3.259 -1.706) 10.891 4.784 ( -7.570 -4.164 3.329) 9.259 4.988 ( -14.214 3.128 -9.168) 17.202 5.243 ( -6.301 -6.328 2.916) 9.394 5.400 ( 7.039 1.360 -3.943) 8.182 5.861 ( -9.323 1.817 -0.729) 9.526 5.938 ( 12.789 0.216 -6.071) 14.159 6.093 ( -0.324 3.885 -3.233) 5.065 6.460 ( -2.607 -3.299 10.310) 11.135 6.497 ( -1.372 7.745 -5.928) 9.849 6.658 ( -4.658 -3.369 5.517) 7.968 6.743 ( -6.890 -7.705 -0.850) 10.371 6.990 ( -6.650 -8.996 -3.043) 11.594 7.115 ( -3.388 -10.977 5.623) 12.790 7.160 ( -3.006 -4.116 -5.110) 7.218 7.493 ( -7.141 -6.121 1.307) 9.496 7.560 ( -4.014 1.655 -7.359) 8.544 7.719 ( 3.188 1.072 1.360) 3.628 7.955 ( 5.804 -0.620 -1.810) 6.112 8.035 ( -9.060 -0.414 0.648) 9.093 8.235 ( 3.867 -0.380 -6.687) 7.733 8.503 ( -3.663 0.817 -5.482) 6.644 8.753 ( 12.188 5.577 11.601) 17.727 8.866 ( -3.882 2.498 -8.077) 9.303 8.955 ( 7.801 7.006 -3.143) 10.946 9.100 ( 7.059 9.686 -3.874) 12.596 9.153 ( -3.378 4.397 1.279) 5.690 9.377 ( -0.910 0.525 1.712) 2.009 9.495 ( 17.309 0.201 -4.132) 17.797 9.660 ( 12.015 -3.868 5.875) 13.923 9.923 ( -0.966 -1.231 -3.159) 3.526 9.987 ( -6.988 -0.282 -6.424) 9.496 10.127 ( 8.443 -1.310 -3.978) 9.425 10.634 ( 5.674 -1.219 6.424) 8.658 10.768 ( 0.009 1.333 9.683) 9.774 10.830 ( -1.802 -3.635 6.720) 7.850 10.850 ( 1.153 1.339 2.678) 3.208 11.277 ( 1.105 -1.736 1.304) 2.436 11.421 ( 3.348 -0.809 -1.866) 3.917 11.567 ( 6.715 -1.444 0.630) 6.898 11.773 ( -3.127 1.248 -2.597) 4.252 11.997 ( -8.338 -4.244 3.775) 10.089 12.124 ( 16.111 4.369 2.031) 16.816 12.723 ( -6.292 4.779 1.650) 8.072 12.807 ( 0.709 2.993 0.491) 3.115 19.453 ( -2.209 -2.085 4.595) 5.509 19.709 ( -1.340 2.400 4.912) 5.629 20.047 ( 7.846 -2.152 -6.907) 10.672 20.319 ( 15.772 5.845 -4.952) 17.534 21.393 ( 0.123 -3.180 2.764) 4.215 21.637 ( 0.011 -8.430 -2.025) 8.670 21.714 ( 3.133 2.641 1.312) 4.303 21.930 ( -7.440 -0.666 1.138) 7.556 22.074 ( -16.166 -2.815 -0.968) 16.438 22.571 ( -13.459 -2.278 -14.008) 19.558 23.542 ( -10.800 2.757 15.340) 18.962 24.371 ( 13.200 1.002 -8.339) 15.645 25.314 ( -0.467 0.699 0.898) 1.230 25.410 ( 0.383 0.684 -1.948) 2.099 25.636 ( 4.351 0.534 3.982) 5.922 25.743 ( 4.607 1.385 1.177) 4.953 ======================= Grid point 91 (37/63) ======================= q-point: (-0.38 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.430 ( -7.750 10.753 25.703) 28.919 1.556 ( -4.090 20.933 8.044) 22.795 1.960 ( -3.712 0.772 -0.468) 3.820 2.085 ( 2.498 0.876 -1.151) 2.887 2.366 ( -7.684 7.964 -5.319) 12.278 2.409 ( -8.639 7.825 -3.741) 12.242 2.427 ( -7.129 3.142 -6.289) 10.012 2.732 ( 2.872 0.854 3.431) 4.555 2.874 ( -0.823 -1.483 4.533) 4.840 3.147 ( 5.631 -2.105 -4.711) 7.637 3.251 ( 3.867 -3.004 -0.673) 4.942 3.532 ( 5.226 10.171 1.182) 11.496 3.618 ( -8.205 4.022 3.524) 9.794 3.780 ( -11.672 2.472 -4.565) 12.774 3.920 ( -0.799 4.180 -3.404) 5.450 4.121 ( 4.162 9.737 -0.203) 10.591 4.147 ( -9.842 3.281 9.854) 14.308 4.404 ( -12.308 -6.798 12.508) 18.818 4.796 ( -3.304 7.897 -14.980) 17.254 4.939 ( 10.524 -5.602 -2.783) 12.243 5.208 ( -3.550 -7.089 -0.364) 7.936 5.434 ( -4.635 -1.520 -8.200) 9.542 5.693 ( -3.579 0.532 5.304) 6.420 5.990 ( 0.605 1.627 -7.374) 7.576 6.176 ( 3.642 0.118 7.511) 8.348 6.337 ( -6.067 2.838 13.267) 14.862 6.486 ( 7.409 2.649 -5.332) 9.505 6.689 ( -5.567 -6.832 -0.053) 8.813 6.850 ( 7.112 -14.175 0.574) 15.870 6.958 ( -7.204 -8.422 -5.379) 12.320 7.152 ( -4.182 -8.652 1.875) 9.791 7.169 ( -0.246 -3.143 -2.037) 3.754 7.431 ( -5.712 -9.856 -8.321) 14.107 7.471 ( -4.133 -0.312 -7.031) 8.162 7.766 ( 2.089 0.012 3.882) 4.408 7.886 ( -6.781 -1.639 1.129) 7.066 8.058 ( 3.482 -0.675 1.838) 3.995 8.306 ( 4.829 2.782 -4.489) 7.157 8.429 ( -2.517 2.735 -3.302) 4.972 8.731 ( -2.883 6.316 -1.459) 7.095 8.745 ( -1.742 9.861 -4.840) 11.122 9.009 ( 1.548 9.984 -6.611) 12.074 9.089 ( 2.163 -0.660 8.276) 8.580 9.203 ( 8.748 3.902 -0.711) 9.605 9.309 ( -4.046 2.309 4.055) 6.176 9.694 ( 3.373 -3.993 -8.600) 10.064 9.805 ( -1.665 1.713 -5.405) 5.909 9.943 ( 3.832 1.012 -4.342) 5.879 10.023 ( 10.987 -2.526 6.926) 13.231 10.286 ( 7.579 2.851 -6.102) 10.139 10.713 ( 1.382 -0.494 4.427) 4.664 10.789 ( 3.217 1.169 12.693) 13.146 10.860 ( 0.908 -3.134 1.617) 3.641 10.880 ( 0.858 -3.838 5.421) 6.698 11.341 ( 3.548 -2.210 1.796) 4.550 11.489 ( 2.467 -1.358 -2.490) 3.759 11.580 ( -7.081 -0.488 -1.907) 7.349 11.654 ( -6.394 -0.644 -1.136) 6.525 11.930 ( -0.822 -0.089 11.450) 11.479 12.369 ( 15.009 11.105 0.115) 18.671 12.572 ( -4.851 3.284 2.045) 6.205 12.766 ( -1.419 3.191 -1.347) 3.743 19.429 ( -1.745 -0.974 5.293) 5.658 19.666 ( -0.495 2.788 5.034) 5.775 20.229 ( 7.666 -5.117 -6.421) 11.233 20.605 ( 21.824 4.979 -7.041) 23.466 21.429 ( -1.516 -4.369 3.832) 6.006 21.643 ( -5.620 -3.515 -2.576) 7.111 21.723 ( -7.846 -2.757 -0.413) 8.326 21.848 ( -4.802 -2.526 0.034) 5.426 21.912 ( 0.708 -4.239 -5.954) 7.343 22.288 ( -16.184 -0.397 -13.536) 21.102 23.351 ( -6.983 1.865 24.590) 25.630 24.548 ( 7.080 1.606 -13.169) 15.038 25.308 ( 0.624 1.157 2.201) 2.563 25.409 ( 0.438 1.031 -0.976) 1.485 25.699 ( 2.966 1.036 3.464) 4.676 25.804 ( 3.616 1.944 1.764) 4.469 ======================= Grid point 92 (38/63) ======================= q-point: (-0.25 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.222 ( -0.000 14.451 26.584) 30.258 1.284 ( -0.000 22.964 10.210) 25.132 1.936 ( 0.000 -0.351 -2.202) 2.229 2.017 ( -0.000 31.118 8.441) 32.243 2.119 ( 0.000 -0.143 -0.012) 0.143 2.289 ( -0.000 10.631 -13.986) 17.568 2.297 ( -0.000 1.382 -6.399) 6.546 2.781 ( 0.000 -3.520 5.443) 6.482 2.912 ( 0.000 -6.645 0.530) 6.666 3.237 ( 0.000 -1.846 -2.876) 3.418 3.311 ( 0.000 -2.427 -5.280) 5.811 3.455 ( -0.000 5.704 0.332) 5.713 3.472 ( -0.000 15.217 -2.299) 15.389 3.649 ( 0.000 -0.615 -5.855) 5.887 3.882 ( 0.000 -3.560 2.352) 4.266 3.973 ( -0.000 10.488 2.887) 10.878 4.099 ( -0.000 11.166 5.469) 12.434 4.366 ( 0.000 -12.363 17.222) 21.200 4.651 ( -0.000 12.165 -16.680) 20.645 5.175 ( 0.000 -5.713 -8.525) 10.262 5.251 ( 0.000 -7.709 1.409) 7.837 5.322 ( 0.000 -0.418 -5.519) 5.534 5.717 ( 0.000 -4.399 4.749) 6.474 6.004 ( 0.000 -0.906 -3.946) 4.048 6.176 ( 0.000 -1.385 12.991) 13.065 6.257 ( -0.000 3.137 11.456) 11.878 6.613 ( 0.000 -0.511 -4.253) 4.283 6.701 ( 0.000 -8.910 -1.223) 8.993 6.878 ( 0.000 -1.407 -3.795) 4.047 7.085 ( -0.000 2.567 -0.645) 2.647 7.145 ( 0.000 -18.648 -1.405) 18.701 7.234 ( 0.000 -8.990 -0.099) 8.990 7.423 ( 0.000 -0.110 -7.053) 7.054 7.524 ( 0.000 -14.225 -10.488) 17.673 7.788 ( 0.000 -0.077 4.545) 4.545 7.839 ( 0.000 -2.789 0.520) 2.837 8.092 ( -0.000 0.092 2.011) 2.013 8.321 ( -0.000 5.227 -1.431) 5.419 8.362 ( -0.000 4.727 -1.632) 5.001 8.586 ( -0.000 18.043 3.414) 18.363 8.664 ( 0.000 -0.351 -11.904) 11.909 8.930 ( -0.000 9.150 -8.561) 12.530 9.118 ( -0.000 3.508 3.121) 4.696 9.236 ( 0.000 -2.126 10.130) 10.350 9.256 ( -0.000 4.252 -0.039) 4.252 9.755 ( 0.000 -1.727 -15.104) 15.202 9.757 ( -0.000 1.173 -4.515) 4.665 9.974 ( -0.000 4.597 -4.274) 6.277 10.203 ( 0.000 -8.505 8.900) 12.311 10.324 ( -0.000 2.800 -3.721) 4.657 10.717 ( -0.000 0.719 4.104) 4.166 10.820 ( -0.000 0.914 14.980) 15.008 10.910 ( 0.000 -4.481 -1.297) 4.665 10.937 ( 0.000 -4.475 5.784) 7.313 11.398 ( -0.000 0.215 2.991) 2.999 11.499 ( 0.000 -2.910 -2.382) 3.761 11.538 ( -0.000 2.715 -0.170) 2.720 11.544 ( 0.000 -2.253 -2.081) 3.067 11.922 ( -0.000 2.211 10.876) 11.098 12.394 ( -0.000 14.398 -0.587) 14.410 12.498 ( -0.000 1.959 1.845) 2.691 12.712 ( -0.000 3.617 -2.511) 4.403 19.419 ( 0.000 -0.723 5.566) 5.613 19.635 ( -0.000 2.427 3.765) 4.480 20.381 ( 0.000 -7.002 -4.014) 8.071 20.940 ( -0.000 0.301 -18.811) 18.813 21.346 ( 0.000 -1.684 3.443) 3.833 21.534 ( -0.000 1.801 1.663) 2.452 21.681 ( 0.000 -6.031 -0.335) 6.041 21.806 ( 0.000 -1.930 -0.735) 2.065 22.068 ( 0.000 -9.625 -10.764) 14.440 22.073 ( -0.000 3.060 -4.162) 5.165 23.267 ( -0.000 0.857 29.719) 29.731 24.594 ( -0.000 2.597 -15.811) 16.023 25.305 ( -0.000 1.015 2.541) 2.736 25.404 ( -0.000 0.930 -0.792) 1.222 25.714 ( -0.000 1.462 2.856) 3.209 25.824 ( -0.000 2.129 1.394) 2.544 ======================= Grid point 97 (39/63) ======================= q-point: (-0.62 0.38 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.701 ( -6.658 -0.000 22.306) 23.279 1.847 ( 2.345 0.000 1.663) 2.874 2.077 ( -0.746 -0.000 -0.748) 1.056 2.339 ( -13.516 -0.000 2.998) 13.844 2.442 ( -4.780 -0.000 -4.438) 6.522 2.454 ( -0.840 -0.000 2.303) 2.452 2.697 ( -5.714 -0.000 -1.981) 6.048 2.761 ( 6.202 0.000 -3.982) 7.370 2.856 ( -2.270 -0.000 4.099) 4.686 2.986 ( 3.278 0.000 -7.869) 8.525 3.069 ( 4.663 0.000 7.661) 8.968 3.613 ( 7.024 0.000 0.056) 7.024 3.761 ( 0.909 0.000 -2.321) 2.493 3.883 ( 13.971 0.000 -1.407) 14.042 4.087 ( -7.605 -0.000 9.538) 12.199 4.329 ( 5.536 0.000 4.294) 7.006 4.359 ( -26.262 -0.000 -0.020) 26.262 4.665 ( -5.252 -0.000 -2.265) 5.719 4.707 ( -24.876 -0.000 -1.714) 24.935 5.079 ( -0.990 -0.000 -13.207) 13.244 5.140 ( -6.754 -0.000 2.703) 7.274 5.434 ( 7.790 0.000 1.439) 7.921 5.807 ( -10.711 -0.000 -3.653) 11.317 5.952 ( 11.888 0.000 -5.485) 13.092 6.191 ( 6.464 0.000 4.874) 8.096 6.470 ( -10.739 -0.000 0.592) 10.756 6.491 ( -6.027 -0.000 -2.023) 6.358 6.594 ( -4.819 -0.000 -9.143) 10.335 6.751 ( -7.417 -0.000 4.109) 8.480 6.931 ( -2.016 -0.000 -1.194) 2.343 6.946 ( -6.243 -0.000 6.300) 8.869 7.088 ( -2.155 -0.000 -0.796) 2.297 7.431 ( -5.807 -0.000 4.921) 7.612 7.577 ( -4.834 -0.000 -8.741) 9.989 7.738 ( 2.775 0.000 2.427) 3.687 7.941 ( 4.850 0.000 -3.630) 6.058 8.031 ( -9.460 -0.000 0.754) 9.490 8.233 ( 5.489 0.000 -7.391) 9.207 8.510 ( -2.924 -0.000 -5.983) 6.659 8.802 ( 16.830 0.000 11.965) 20.650 8.892 ( -3.880 -0.000 -4.764) 6.144 9.007 ( -1.520 -0.000 -3.799) 4.092 9.181 ( 1.784 0.000 0.193) 1.794 9.281 ( -3.449 -0.000 2.477) 4.246 9.378 ( 3.962 0.000 -7.813) 8.760 9.501 ( 21.179 0.000 1.181) 21.211 9.580 ( 8.722 0.000 7.025) 11.200 9.895 ( -3.222 -0.000 -4.565) 5.588 10.011 ( -2.109 -0.000 -8.846) 9.094 10.109 ( 11.593 0.000 -5.581) 12.866 10.608 ( 4.654 0.000 5.163) 6.951 10.779 ( -3.345 -0.000 7.335) 8.061 10.796 ( 0.200 0.000 8.545) 8.548 10.872 ( 0.589 0.000 3.729) 3.775 11.260 ( 1.004 0.000 2.467) 2.663 11.409 ( 3.205 0.000 -1.571) 3.569 11.552 ( 6.791 0.000 0.843) 6.843 11.784 ( -5.109 -0.000 -2.962) 5.905 11.957 ( -5.996 -0.000 5.310) 8.009 12.171 ( 20.542 0.000 1.896) 20.629 12.775 ( -8.136 -0.000 1.233) 8.229 12.837 ( 0.609 0.000 0.328) 0.692 19.430 ( -1.180 -0.000 4.897) 5.037 19.737 ( -1.047 -0.000 6.726) 6.807 20.021 ( 6.729 0.000 -8.391) 10.756 20.378 ( 14.961 0.000 -4.930) 15.752 21.357 ( -0.511 -0.000 2.280) 2.337 21.548 ( -0.049 -0.000 -1.820) 1.821 21.745 ( 4.347 0.000 0.677) 4.399 21.922 ( -9.736 -0.000 1.427) 9.840 22.043 ( -16.617 -0.000 -1.024) 16.649 22.553 ( -11.737 -0.000 -14.592) 18.726 23.571 ( -11.603 -0.000 15.162) 19.092 24.381 ( 13.328 0.000 -8.205) 15.651 25.322 ( -0.254 -0.000 1.133) 1.161 25.417 ( 0.528 0.000 -1.397) 1.493 25.641 ( 4.508 0.000 3.870) 5.941 25.757 ( 4.662 0.000 1.116) 4.794 ======================= Grid point 99 (40/63) ======================= q-point: (-0.50 0.38 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.583 ( -4.235 4.031 26.502) 27.140 1.856 ( 0.104 6.355 2.271) 6.749 1.993 ( -8.308 3.055 -0.723) 8.881 2.129 ( -1.124 3.601 1.381) 4.018 2.382 ( -4.743 -2.147 -7.051) 8.765 2.426 ( -2.652 -1.453 -0.027) 3.024 2.468 ( -9.791 -0.118 -2.141) 10.023 2.821 ( 2.281 4.540 -1.265) 5.236 2.907 ( 4.555 2.941 4.197) 6.857 3.073 ( 2.869 -5.378 -6.365) 8.813 3.196 ( 6.951 -1.868 6.032) 9.391 3.653 ( -4.967 1.951 9.117) 10.564 3.700 ( -2.584 5.352 -0.365) 5.954 3.790 ( -18.454 -1.902 1.897) 18.648 4.028 ( -4.939 4.314 -4.217) 7.797 4.185 ( -6.145 2.302 7.138) 9.696 4.257 ( 10.748 1.070 -3.406) 11.326 4.429 ( -3.560 9.637 5.646) 11.722 4.708 ( 4.300 -15.242 -0.415) 15.842 4.985 ( -2.483 8.277 -13.586) 16.102 5.115 ( -2.461 -2.888 3.005) 4.840 5.480 ( -2.930 6.490 -3.849) 8.094 5.636 ( -6.667 -6.543 0.250) 9.345 6.057 ( -0.002 3.186 -11.274) 11.716 6.238 ( 5.977 6.893 3.377) 9.729 6.377 ( -4.334 1.596 3.360) 5.712 6.476 ( -0.740 -9.899 1.309) 10.013 6.546 ( -1.090 -7.283 -3.121) 7.999 6.661 ( 0.890 1.653 0.678) 1.997 6.852 ( -3.636 -0.917 0.429) 3.775 6.975 ( -1.332 -6.725 1.125) 6.948 7.093 ( 1.222 -4.996 -5.605) 7.607 7.311 ( -7.959 -1.773 1.293) 8.256 7.475 ( -5.096 0.154 -10.740) 11.889 7.772 ( 1.091 0.360 3.951) 4.115 7.865 ( -6.739 -0.482 1.538) 6.929 8.036 ( 3.477 -0.947 1.198) 3.797 8.350 ( 7.545 1.302 -6.219) 9.864 8.466 ( -1.628 0.937 -3.363) 3.852 8.769 ( -7.787 1.222 -7.860) 11.132 8.927 ( -0.875 4.848 -0.334) 4.938 9.051 ( 6.194 -2.403 11.388) 13.184 9.192 ( -0.327 5.412 -0.113) 5.423 9.207 ( -0.342 0.712 4.166) 4.240 9.455 ( 4.817 6.423 -3.927) 8.937 9.580 ( -2.981 -3.303 -2.905) 5.314 9.809 ( 0.045 -1.072 -4.842) 4.959 9.852 ( 5.591 -5.350 1.825) 7.950 10.104 ( 9.922 4.374 -7.569) 13.223 10.346 ( 11.556 2.056 -10.063) 15.461 10.680 ( 2.010 -1.935 3.804) 4.718 10.753 ( -0.962 -2.900 8.122) 8.677 10.817 ( 1.745 -0.326 5.028) 5.332 10.874 ( 0.290 0.886 6.495) 6.561 11.313 ( 4.337 -0.613 3.243) 5.450 11.470 ( 2.720 -0.554 -2.364) 3.646 11.564 ( -5.583 -0.653 -2.388) 6.107 11.657 ( -5.985 0.352 -0.634) 6.029 11.935 ( 2.525 0.270 15.025) 15.238 12.524 ( 15.972 4.158 0.608) 16.516 12.622 ( -6.429 1.396 1.683) 6.791 12.811 ( -2.028 1.201 -1.778) 2.953 19.414 ( -0.865 -0.441 5.684) 5.766 19.719 ( -0.112 1.906 8.832) 9.036 20.139 ( 4.548 -2.998 -9.764) 11.181 20.656 ( 15.374 0.842 -5.163) 16.240 21.352 ( -1.842 -2.336 2.753) 4.053 21.562 ( -0.590 -2.699 -2.440) 3.686 21.720 ( -10.379 0.437 2.843) 10.770 21.823 ( -2.926 0.155 -2.119) 3.615 21.852 ( 1.422 -2.062 -8.721) 9.074 22.298 ( -14.006 0.542 -15.036) 20.556 23.382 ( -7.641 0.904 23.999) 25.202 24.566 ( 6.756 0.401 -12.998) 14.655 25.326 ( 0.738 0.526 2.775) 2.919 25.425 ( 0.469 0.456 0.011) 0.654 25.713 ( 3.097 0.358 3.624) 4.780 25.828 ( 3.147 0.594 1.804) 3.676 ======================= Grid point 100 (41/63) ======================= q-point: (-0.38 0.38 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.469 ( -0.000 9.666 27.186) 28.853 1.697 ( -0.000 16.879 4.372) 17.436 1.920 ( 0.000 -0.963 -0.496) 1.083 2.122 ( -0.000 0.680 0.232) 0.718 2.306 ( 0.000 -0.358 -3.596) 3.614 2.395 ( -0.000 5.361 -5.908) 7.978 2.404 ( -0.000 0.698 -4.298) 4.354 2.792 ( -0.000 4.392 1.301) 4.581 2.898 ( -0.000 6.595 5.975) 8.899 3.164 ( 0.000 -5.491 -7.400) 9.214 3.293 ( -0.000 0.762 5.402) 5.456 3.506 ( 0.000 -4.157 5.122) 6.596 3.605 ( 0.000 -0.840 2.811) 2.933 3.713 ( -0.000 8.745 0.213) 8.747 3.851 ( 0.000 -0.212 -2.048) 2.059 4.154 ( -0.000 6.439 4.124) 7.647 4.283 ( -0.000 6.258 10.585) 12.296 4.345 ( -0.000 10.845 -1.495) 10.947 4.853 ( -0.000 5.878 -14.015) 15.197 4.980 ( 0.000 -16.561 -5.724) 17.522 5.108 ( 0.000 -1.369 1.549) 2.067 5.346 ( -0.000 4.106 -4.128) 5.822 5.632 ( 0.000 -3.635 2.879) 4.637 6.023 ( -0.000 2.644 -7.941) 8.369 6.242 ( -0.000 6.555 10.885) 12.706 6.296 ( -0.000 1.178 4.685) 4.830 6.542 ( 0.000 -5.899 -1.319) 6.045 6.625 ( 0.000 -4.070 -7.366) 8.416 6.778 ( 0.000 -11.978 0.272) 11.981 6.815 ( 0.000 -4.831 -0.624) 4.871 7.018 ( 0.000 -7.629 2.953) 8.181 7.175 ( -0.000 2.300 1.301) 2.642 7.250 ( 0.000 -12.198 -11.203) 16.562 7.422 ( 0.000 -0.154 -10.338) 10.339 7.781 ( 0.000 -0.307 3.486) 3.499 7.807 ( 0.000 -0.867 1.811) 2.008 8.080 ( 0.000 -0.978 3.032) 3.186 8.421 ( -0.000 4.371 -2.777) 5.179 8.432 ( -0.000 2.332 -2.366) 3.322 8.660 ( -0.000 0.004 -10.430) 10.430 8.857 ( -0.000 7.701 -0.327) 7.707 9.099 ( -0.000 8.301 1.804) 8.494 9.144 ( 0.000 -0.049 5.462) 5.462 9.198 ( 0.000 -1.533 9.486) 9.610 9.402 ( -0.000 9.408 -5.351) 10.823 9.635 ( 0.000 -8.305 -7.673) 11.307 9.776 ( -0.000 0.625 -6.118) 6.150 9.980 ( 0.000 -4.282 1.410) 4.508 10.169 ( -0.000 3.917 -1.971) 4.385 10.420 ( -0.000 5.262 -9.866) 11.181 10.712 ( 0.000 -1.142 3.429) 3.614 10.793 ( 0.000 -5.072 8.235) 9.672 10.846 ( 0.000 -1.673 -0.330) 1.705 10.876 ( 0.000 -0.122 9.694) 9.694 11.405 ( -0.000 0.382 4.442) 4.458 11.455 ( 0.000 -1.454 -2.494) 2.887 11.509 ( 0.000 -1.193 -2.397) 2.677 11.583 ( -0.000 1.710 -0.065) 1.711 11.960 ( -0.000 1.498 16.244) 16.313 12.540 ( -0.000 1.865 1.639) 2.483 12.622 ( -0.000 8.112 0.440) 8.124 12.769 ( -0.000 1.981 -2.852) 3.472 19.409 ( 0.000 -0.353 5.905) 5.916 19.693 ( -0.000 3.021 7.779) 8.345 20.238 ( 0.000 -6.576 -7.942) 10.312 20.872 ( 0.000 -4.528 -7.568) 8.819 21.320 ( 0.000 -0.881 3.501) 3.611 21.560 ( -0.000 0.843 0.580) 1.023 21.611 ( 0.000 -1.942 -2.510) 3.174 21.779 ( 0.000 -0.813 0.604) 1.013 21.941 ( 0.000 -3.505 -22.320) 22.593 22.122 ( -0.000 1.735 -4.458) 4.784 23.296 ( -0.000 1.371 28.055) 28.088 24.623 ( -0.000 0.698 -15.048) 15.064 25.327 ( -0.000 0.986 3.349) 3.491 25.423 ( -0.000 0.825 0.377) 0.907 25.737 ( -0.000 0.790 3.404) 3.494 25.853 ( -0.000 0.886 1.963) 2.154 ======================= Grid point 108 (42/63) ======================= q-point: ( 0.50 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.572 ( -0.000 0.000 27.853) 27.853 1.882 ( 0.000 -0.000 0.498) 0.498 1.905 ( -0.000 0.000 0.318) 0.318 2.139 ( -0.000 0.000 1.132) 1.132 2.297 ( -0.000 0.000 -1.755) 1.755 2.398 ( -0.000 0.000 0.498) 0.498 2.405 ( -0.000 0.000 -7.410) 7.410 2.870 ( -0.000 0.000 -0.692) 0.692 3.021 ( -0.000 0.000 -0.853) 0.853 3.054 ( -0.000 0.000 -5.802) 5.802 3.312 ( -0.000 0.000 11.563) 11.563 3.421 ( -0.000 0.000 3.334) 3.334 3.603 ( -0.000 0.000 12.002) 12.002 3.810 ( -0.000 0.000 -0.319) 0.319 3.852 ( -0.000 0.000 -3.822) 3.822 4.218 ( -0.000 0.000 5.283) 5.283 4.448 ( -0.000 0.000 -3.631) 3.631 4.526 ( -0.000 0.000 0.689) 0.689 4.613 ( -0.000 0.000 2.672) 2.672 4.946 ( -0.000 0.000 -14.822) 14.822 5.095 ( -0.000 0.000 6.845) 6.845 5.435 ( -0.000 0.000 -1.432) 1.432 5.590 ( -0.000 0.000 -4.765) 4.765 6.073 ( -0.000 0.000 -10.520) 10.520 6.346 ( -0.000 0.000 -1.746) 1.746 6.362 ( 0.000 -0.000 1.066) 1.066 6.377 ( -0.000 0.000 5.314) 5.314 6.474 ( -0.000 0.000 -2.212) 2.212 6.738 ( -0.000 0.000 13.600) 13.600 6.776 ( -0.000 0.000 -10.814) 10.814 6.939 ( -0.000 0.000 -0.984) 0.984 7.103 ( -0.000 0.000 -8.469) 8.469 7.202 ( -0.000 0.000 3.346) 3.346 7.420 ( -0.000 0.000 -12.176) 12.176 7.779 ( -0.000 0.000 3.665) 3.665 7.798 ( -0.000 0.000 1.818) 1.818 8.067 ( -0.000 0.000 3.212) 3.212 8.455 ( -0.000 0.000 -2.557) 2.557 8.470 ( -0.000 0.000 -3.687) 3.687 8.661 ( -0.000 0.000 -9.807) 9.807 8.923 ( -0.000 0.000 -2.481) 2.481 9.125 ( -0.000 0.000 11.546) 11.546 9.182 ( -0.000 0.000 9.134) 9.134 9.224 ( -0.000 0.000 2.083) 2.083 9.514 ( -0.000 0.000 -7.364) 7.364 9.544 ( -0.000 0.000 -5.710) 5.710 9.782 ( -0.000 0.000 -6.919) 6.919 9.901 ( -0.000 0.000 4.371) 4.371 10.233 ( -0.000 0.000 -8.790) 8.790 10.480 ( -0.000 0.000 -11.949) 11.949 10.695 ( -0.000 0.000 3.416) 3.416 10.719 ( -0.000 0.000 8.931) 8.931 10.833 ( -0.000 0.000 -0.093) 0.093 10.880 ( -0.000 0.000 10.272) 10.272 11.410 ( -0.000 0.000 5.069) 5.069 11.441 ( -0.000 0.000 -2.759) 2.759 11.497 ( -0.000 0.000 -2.589) 2.589 11.601 ( -0.000 0.000 -0.013) 0.013 11.976 ( -0.000 0.000 18.215) 18.215 12.560 ( -0.000 0.000 1.475) 1.475 12.705 ( -0.000 0.000 0.730) 0.730 12.789 ( -0.000 0.000 -2.932) 2.932 19.405 ( -0.000 0.000 6.088) 6.088 19.730 ( -0.000 0.000 11.097) 11.097 20.162 ( -0.000 0.000 -11.423) 11.423 20.821 ( -0.000 0.000 -4.007) 4.007 21.311 ( -0.000 0.000 3.519) 3.519 21.569 ( -0.000 0.000 0.063) 0.063 21.591 ( -0.000 0.000 -1.241) 1.241 21.772 ( -0.000 0.000 1.213) 1.213 21.910 ( -0.000 0.000 -27.484) 27.484 22.140 ( -0.000 0.000 -4.559) 4.559 23.310 ( -0.000 0.000 27.492) 27.492 24.629 ( -0.000 0.000 -15.004) 15.004 25.338 ( -0.000 0.000 3.714) 3.714 25.432 ( -0.000 0.000 0.797) 0.797 25.745 ( -0.000 0.000 3.543) 3.543 25.861 ( -0.000 0.000 2.063) 2.063 ======================= Grid point 138 (43/63) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.961 ( 0.000 0.000 22.938) 22.938 1.173 ( 0.000 0.000 24.592) 24.592 1.452 ( 0.000 0.000 -20.511) 20.511 1.650 ( 0.000 0.000 -18.384) 18.384 2.032 ( 0.000 0.000 34.618) 34.618 2.125 ( 0.000 0.000 0.295) 0.295 2.148 ( 0.000 0.000 -2.094) 2.094 2.659 ( 0.000 0.000 -21.294) 21.294 3.030 ( 0.000 0.000 1.695) 1.695 3.126 ( 0.000 0.000 2.602) 2.602 3.184 ( 0.000 0.000 -4.589) 4.589 3.251 ( 0.000 0.000 -3.884) 3.884 3.278 ( 0.000 0.000 -4.732) 4.732 3.279 ( 0.000 0.000 -6.735) 6.735 3.852 ( 0.000 0.000 6.112) 6.112 3.939 ( 0.000 0.000 -0.590) 0.590 4.150 ( 0.000 0.000 2.348) 2.348 4.201 ( 0.000 0.000 -2.400) 2.400 5.130 ( 0.000 0.000 -5.203) 5.203 5.148 ( 0.000 0.000 -7.334) 7.334 5.285 ( 0.000 0.000 16.106) 16.106 5.436 ( 0.000 0.000 4.182) 4.182 5.909 ( 0.000 0.000 4.765) 4.765 6.021 ( 0.000 0.000 -4.679) 4.679 6.443 ( 0.000 0.000 -2.361) 2.361 6.458 ( 0.000 0.000 -2.887) 2.887 6.555 ( 0.000 0.000 13.606) 13.606 6.722 ( 0.000 0.000 -1.267) 1.267 7.006 ( 0.000 0.000 0.413) 0.413 7.078 ( 0.000 0.000 -2.550) 2.550 7.294 ( 0.000 0.000 0.146) 0.146 7.350 ( 0.000 0.000 -6.678) 6.678 7.669 ( 0.000 0.000 4.901) 4.901 7.814 ( 0.000 0.000 -7.683) 7.683 7.910 ( 0.000 0.000 4.813) 4.813 7.951 ( 0.000 0.000 12.638) 12.638 7.977 ( 0.000 0.000 -1.922) 1.922 8.180 ( 0.000 0.000 -6.467) 6.467 8.241 ( 0.000 0.000 5.961) 5.961 8.308 ( 0.000 0.000 0.783) 0.783 8.348 ( 0.000 0.000 -2.171) 2.171 8.415 ( 0.000 0.000 -10.024) 10.024 9.148 ( 0.000 0.000 7.781) 7.781 9.258 ( 0.000 0.000 2.863) 2.863 9.485 ( 0.000 0.000 7.707) 7.707 9.493 ( 0.000 0.000 -6.803) 6.803 9.493 ( 0.000 0.000 -12.342) 12.342 9.629 ( 0.000 0.000 -5.549) 5.549 10.350 ( 0.000 0.000 4.567) 4.567 10.497 ( 0.000 0.000 -9.070) 9.070 10.822 ( 0.000 0.000 6.644) 6.644 10.951 ( 0.000 0.000 -4.976) 4.976 11.146 ( 0.000 0.000 10.156) 10.156 11.278 ( 0.000 0.000 -1.952) 1.952 11.432 ( 0.000 0.000 1.090) 1.090 11.450 ( 0.000 0.000 -0.479) 0.479 11.567 ( 0.000 0.000 2.561) 2.561 11.589 ( 0.000 0.000 0.204) 0.204 11.766 ( 0.000 0.000 -0.655) 0.655 11.790 ( 0.000 0.000 -2.446) 2.446 12.512 ( 0.000 0.000 1.784) 1.784 12.553 ( 0.000 0.000 -1.858) 1.858 19.519 ( 0.000 0.000 1.635) 1.635 19.552 ( 0.000 0.000 -1.294) 1.294 20.506 ( 0.000 0.000 1.965) 1.965 20.541 ( 0.000 0.000 -1.144) 1.144 21.503 ( 0.000 0.000 3.137) 3.137 21.517 ( 0.000 0.000 2.141) 2.141 21.846 ( 0.000 0.000 -1.829) 1.829 21.866 ( 0.000 0.000 -3.335) 3.335 22.127 ( 0.000 0.000 9.314) 9.314 22.351 ( 0.000 0.000 -10.499) 10.499 23.873 ( 0.000 0.000 4.033) 4.033 23.975 ( 0.000 0.000 -4.995) 4.995 25.290 ( 0.000 0.000 0.054) 0.054 25.323 ( 0.000 0.000 -2.641) 2.641 25.718 ( 0.000 0.000 3.000) 3.000 25.740 ( 0.000 0.000 0.805) 0.805 ======================= Grid point 139 (44/63) ======================= q-point: ( 0.12 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.141 ( 10.556 -11.779 18.596) 24.413 1.362 ( 13.753 -6.801 19.652) 24.932 1.566 ( 6.843 -8.705 -18.542) 21.596 1.753 ( 7.561 -2.624 -13.863) 16.008 2.100 ( 2.042 -2.717 7.762) 8.474 2.168 ( 2.540 -1.210 -4.441) 5.257 2.207 ( 10.852 -2.275 23.237) 25.747 2.727 ( 5.056 -2.654 -17.194) 18.117 2.992 ( -2.471 0.922 1.563) 3.066 3.116 ( -4.555 2.448 -1.975) 5.536 3.124 ( -0.585 0.017 -2.172) 2.250 3.201 ( -2.834 0.221 -4.572) 5.383 3.373 ( 10.317 -2.665 -1.291) 10.733 3.449 ( 9.461 -4.017 -6.434) 12.126 3.839 ( -2.640 -3.517 5.942) 7.393 3.924 ( -2.845 -2.720 -0.124) 3.938 4.306 ( 16.370 3.035 3.295) 16.972 4.384 ( 17.249 -2.245 -3.699) 17.783 4.954 ( -11.969 1.136 -1.367) 12.101 4.969 ( -12.151 0.315 -2.383) 12.387 5.373 ( 7.807 7.802 6.262) 12.691 5.482 ( 3.155 1.920 -2.159) 4.278 5.961 ( 4.317 4.983 6.964) 9.590 6.037 ( 3.304 0.346 1.462) 3.630 6.423 ( 0.318 4.710 1.691) 5.015 6.464 ( -6.981 -0.369 11.138) 13.150 6.574 ( 3.239 -8.632 -5.876) 10.933 6.600 ( -6.801 2.244 -3.587) 8.010 7.035 ( 2.932 2.055 0.144) 3.584 7.125 ( 5.362 3.413 -4.002) 7.512 7.326 ( 2.671 -0.632 0.744) 2.844 7.375 ( 2.569 0.471 -5.110) 5.739 7.580 ( -3.527 8.836 5.513) 10.996 7.743 ( -1.271 9.949 -7.877) 12.753 7.903 ( -0.736 1.243 6.009) 6.180 7.951 ( -1.974 -4.492 4.413) 6.599 8.033 ( 6.750 4.147 0.702) 7.953 8.164 ( -0.513 0.261 -5.312) 5.344 8.266 ( -0.240 -4.784 2.766) 5.531 8.342 ( 1.494 -5.204 1.406) 5.594 8.350 ( -4.113 -9.612 -1.474) 10.558 8.478 ( 4.228 -0.889 -8.974) 9.959 9.109 ( -2.311 0.126 7.745) 8.084 9.209 ( -9.113 -3.192 7.109) 11.991 9.333 ( -4.303 0.601 -10.593) 11.449 9.388 ( -11.533 -4.076 -7.541) 14.370 9.671 ( 8.012 -0.135 0.026) 8.013 9.695 ( 3.550 -1.235 0.006) 3.759 10.285 ( -5.272 1.197 3.529) 6.456 10.384 ( -6.332 3.108 -4.945) 8.615 10.799 ( -2.331 -0.397 5.388) 5.884 10.904 ( -4.201 0.799 -4.132) 5.946 11.067 ( -5.051 1.015 9.124) 10.478 11.162 ( -3.854 1.901 0.543) 4.332 11.402 ( -3.644 -0.427 4.689) 5.954 11.503 ( -2.274 1.251 -3.597) 4.436 11.643 ( 2.615 3.334 0.802) 4.312 11.684 ( 0.462 1.723 -2.240) 2.863 11.828 ( 5.094 -9.405 1.919) 10.867 11.907 ( 15.256 -3.985 -5.506) 16.701 12.533 ( 1.908 -0.543 1.835) 2.702 12.576 ( 1.466 -2.683 -1.986) 3.646 19.526 ( 0.542 -0.784 2.040) 2.252 19.565 ( 0.454 -1.624 -1.488) 2.249 20.245 ( -19.759 -1.132 7.010) 20.997 20.359 ( -15.108 0.802 -3.819) 15.604 21.620 ( 5.749 0.135 7.310) 9.301 21.694 ( 8.431 0.280 4.636) 9.625 21.799 ( 0.623 1.088 -6.575) 6.694 21.853 ( 1.976 -0.358 -6.960) 7.244 22.218 ( 10.670 6.204 8.837) 15.180 22.424 ( 11.546 7.962 -9.611) 17.002 23.805 ( -3.036 3.146 9.315) 10.290 24.016 ( -2.043 -7.184 -10.408) 12.811 25.284 ( -0.833 -0.475 -0.191) 0.978 25.301 ( -2.081 -1.433 -1.525) 2.951 25.705 ( -2.083 -1.268 2.600) 3.565 25.724 ( -2.453 -1.477 0.777) 2.967 ======================= Grid point 140 (45/63) ======================= q-point: ( 0.25 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.505 ( 14.872 -10.901 14.349) 23.364 1.711 ( 13.252 -10.496 12.597) 21.082 1.823 ( 9.361 -9.671 -13.169) 18.831 1.896 ( 3.522 -4.470 -5.104) 7.645 2.131 ( -0.121 -3.133 2.980) 4.325 2.272 ( 4.782 -2.918 -9.256) 10.819 2.542 ( 16.807 -5.088 17.918) 25.088 2.855 ( 4.751 -1.727 -4.257) 6.608 2.943 ( -2.537 2.297 -2.329) 4.139 3.006 ( -0.897 3.092 -2.006) 3.794 3.107 ( -1.346 -2.148 -2.978) 3.911 3.162 ( 0.438 3.634 -6.121) 7.132 3.568 ( 1.868 0.101 3.629) 4.083 3.668 ( 11.289 -4.020 -3.092) 12.376 3.867 ( -1.628 -5.930 1.948) 6.451 3.933 ( 2.414 -8.874 -1.061) 9.258 4.500 ( 2.865 2.378 5.207) 6.401 4.680 ( -1.178 -2.046 -9.062) 9.364 4.882 ( 16.668 -2.473 1.871) 16.954 4.951 ( 12.855 -3.467 -4.584) 14.081 5.402 ( 5.536 9.884 3.462) 11.846 5.481 ( 0.543 5.307 -3.935) 6.629 5.914 ( -1.620 7.748 10.188) 12.902 6.062 ( 1.951 8.723 3.874) 9.742 6.298 ( -11.343 1.010 5.475) 12.636 6.335 ( -1.092 3.917 -1.259) 4.257 6.566 ( 4.648 -4.299 5.730) 8.539 6.780 ( 5.654 -8.766 -12.906) 16.594 7.042 ( 2.609 6.318 2.458) 7.264 7.175 ( 3.312 4.544 -8.096) 9.857 7.335 ( -1.754 5.782 8.078) 10.088 7.416 ( 2.941 -0.304 2.570) 3.917 7.487 ( 2.773 2.581 -3.315) 5.034 7.609 ( -2.061 8.953 -10.143) 13.685 7.846 ( -3.809 1.750 5.255) 6.722 7.919 ( -5.333 -2.144 -0.495) 5.770 8.135 ( 8.699 4.781 0.385) 9.934 8.194 ( 4.803 2.532 -4.031) 6.762 8.341 ( -0.870 -8.973 2.159) 9.270 8.360 ( -4.783 -10.617 3.088) 12.047 8.447 ( 4.401 -4.026 -2.009) 6.294 8.566 ( 3.726 -1.367 -9.174) 9.996 8.947 ( -17.537 -2.792 7.255) 19.183 9.108 ( -15.070 -7.424 -5.404) 17.647 9.178 ( -1.541 -1.989 4.378) 5.049 9.349 ( 2.898 -0.622 -9.297) 9.758 9.695 ( -3.882 -2.338 5.365) 7.023 9.789 ( 1.514 -1.381 -2.362) 3.127 10.190 ( -1.513 2.994 4.247) 5.412 10.293 ( 1.513 6.423 -4.056) 7.745 10.764 ( -1.802 -0.896 3.064) 3.665 10.811 ( -4.290 -0.221 -1.331) 4.497 10.975 ( -4.520 -0.102 10.452) 11.388 11.092 ( -2.394 1.852 0.229) 3.035 11.326 ( -4.422 -0.598 3.072) 5.417 11.410 ( -5.479 1.450 -3.741) 6.791 11.565 ( -8.886 -3.359 0.155) 9.501 11.590 ( -9.017 -2.199 -1.496) 9.401 12.070 ( 12.888 0.330 4.383) 13.617 12.190 ( 13.028 3.359 -6.595) 14.983 12.586 ( 1.931 -2.532 3.167) 4.491 12.654 ( 2.539 -3.478 -2.545) 5.002 19.564 ( 1.978 -2.362 1.905) 3.623 19.601 ( 1.016 -2.910 -1.403) 3.387 19.968 ( -11.214 -1.776 6.009) 12.846 20.086 ( -12.108 0.948 -4.713) 13.028 21.615 ( -3.175 1.165 5.454) 6.417 21.659 ( -4.225 -1.128 2.216) 4.902 21.914 ( 5.004 1.740 -1.642) 5.546 21.948 ( 6.598 3.214 -4.762) 8.749 22.359 ( 12.440 7.766 8.740) 17.072 22.586 ( 13.451 8.602 -11.490) 19.671 23.739 ( -2.946 -2.014 12.394) 12.897 24.010 ( -4.918 -4.747 -12.491) 14.239 25.283 ( 0.606 -1.005 0.281) 1.207 25.302 ( 0.492 -1.484 -1.685) 2.299 25.667 ( -3.378 -1.345 2.086) 4.192 25.682 ( -3.752 -1.787 0.590) 4.197 ======================= Grid point 141 (46/63) ======================= q-point: ( 0.38 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.831 ( 10.729 -1.492 8.417) 13.718 1.934 ( 2.186 -1.515 -1.197) 2.917 2.004 ( 3.355 -10.416 3.575) 11.512 2.129 ( 12.140 -10.210 -1.727) 15.956 2.239 ( 6.057 -7.586 2.077) 9.927 2.347 ( 1.091 -2.779 -2.413) 3.839 2.692 ( -2.184 4.308 1.558) 5.075 2.769 ( -7.969 4.225 -4.422) 10.045 3.011 ( 5.747 2.645 2.113) 6.670 3.092 ( 10.319 -3.660 4.009) 11.660 3.111 ( -0.595 3.558 -5.471) 6.553 3.186 ( 2.213 -8.219 -0.338) 8.519 3.499 ( -3.684 3.660 4.835) 7.095 3.691 ( -5.239 6.702 -8.550) 12.061 4.022 ( 6.189 -8.453 3.777) 11.136 4.078 ( 0.574 -7.633 -1.969) 7.904 4.581 ( 6.808 -7.468 2.865) 10.504 4.727 ( 7.105 -6.425 -6.618) 11.643 5.146 ( 1.087 4.118 0.839) 4.340 5.218 ( 6.775 7.879 -4.170) 11.197 5.398 ( 4.231 0.676 2.862) 5.152 5.494 ( 4.212 -1.848 -6.228) 7.742 5.786 ( 1.568 7.694 12.829) 15.042 6.053 ( 9.176 11.084 -4.860) 15.188 6.115 ( -6.365 0.920 8.393) 10.574 6.292 ( -2.123 0.391 -1.986) 2.933 6.749 ( 9.513 -2.691 5.106) 11.127 6.905 ( -0.281 -5.709 -7.032) 9.062 7.016 ( 1.497 7.016 3.954) 8.191 7.154 ( 2.688 4.954 -3.487) 6.628 7.294 ( 1.570 2.114 0.898) 2.781 7.467 ( -1.243 2.831 -5.241) 6.085 7.487 ( -0.164 -1.337 -1.029) 1.695 7.556 ( 2.175 0.808 -2.387) 3.329 7.747 ( -3.961 1.673 2.052) 4.764 7.823 ( -5.494 0.209 -3.676) 6.614 8.215 ( 1.182 3.779 -1.289) 4.164 8.225 ( 4.559 5.087 -0.375) 6.841 8.372 ( -2.293 -6.077 0.562) 6.520 8.401 ( -4.921 -9.092 0.565) 10.353 8.556 ( 3.449 0.081 -1.540) 3.778 8.613 ( -1.569 -1.942 -1.781) 3.066 8.703 ( -7.271 -4.237 3.124) 8.977 8.835 ( -14.059 -4.099 -5.540) 15.658 9.298 ( 6.503 -3.679 5.227) 9.118 9.431 ( 4.345 -0.733 -5.316) 6.904 9.620 ( -5.464 -2.457 4.838) 7.701 9.755 ( -5.594 -0.812 -5.668) 8.005 10.176 ( 2.430 2.469 4.398) 5.598 10.270 ( 1.698 6.574 -3.607) 7.688 10.745 ( 1.079 0.697 5.615) 5.760 10.812 ( 2.644 -1.376 -0.274) 2.993 10.899 ( -4.474 -1.748 9.587) 10.723 11.028 ( -3.359 0.683 -0.592) 3.479 11.266 ( -3.158 -0.882 0.302) 3.293 11.305 ( -3.991 -1.007 -3.119) 5.165 11.404 ( -10.072 -1.488 1.294) 10.263 11.443 ( -7.237 0.305 -1.917) 7.493 12.262 ( 8.754 1.610 2.453) 9.232 12.333 ( 6.070 2.727 -4.058) 7.794 12.643 ( 0.801 -3.530 3.873) 5.301 12.705 ( 0.844 0.164 -1.241) 1.509 19.639 ( 2.967 -2.651 0.836) 4.066 19.658 ( 1.502 -3.535 -0.841) 3.932 19.842 ( -4.437 -0.421 2.551) 5.136 19.904 ( -6.663 1.344 -2.925) 7.400 21.558 ( -1.230 0.923 3.793) 4.093 21.597 ( -3.402 -0.787 0.814) 3.585 21.943 ( 0.252 0.192 1.767) 1.795 21.978 ( 2.150 5.584 -1.770) 6.240 22.524 ( 11.088 4.022 5.173) 12.879 22.694 ( 4.895 5.265 -9.640) 12.025 23.749 ( 0.829 -3.915 8.270) 9.187 23.938 ( -6.002 -1.593 -8.756) 10.735 25.325 ( 2.578 -0.556 0.195) 2.644 25.340 ( 1.970 -0.724 -1.313) 2.476 25.613 ( -3.184 -0.734 1.493) 3.593 25.625 ( -3.838 -1.333 0.338) 4.077 ======================= Grid point 142 (47/63) ======================= q-point: (-0.50 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.929 ( -2.638 -1.262 0.657) 2.998 1.929 ( 2.638 1.262 0.657) 2.998 2.200 ( 4.756 -6.741 3.446) 8.941 2.200 ( -4.756 6.741 3.446) 8.941 2.447 ( -4.110 -0.153 4.856) 6.364 2.447 ( 4.110 0.153 4.856) 6.364 2.580 ( -0.557 -4.069 -5.363) 6.755 2.580 ( 0.557 4.069 -5.363) 6.755 3.055 ( 1.278 -1.753 -2.895) 3.618 3.055 ( -1.278 1.753 -2.895) 3.618 3.264 ( -2.525 -5.741 7.445) 9.735 3.264 ( 2.525 5.741 7.445) 9.735 3.500 ( 2.064 -5.842 -5.801) 8.488 3.500 ( -2.064 5.842 -5.801) 8.488 4.116 ( -2.090 -4.731 -1.446) 5.370 4.116 ( 2.090 4.731 -1.446) 5.370 4.859 ( 7.609 -11.121 5.403) 14.518 4.859 ( -7.609 11.121 5.403) 14.518 5.060 ( 6.925 -8.465 -7.471) 13.245 5.060 ( -6.925 8.465 -7.471) 13.245 5.490 ( -0.841 -0.627 1.303) 1.673 5.490 ( 0.841 0.627 1.303) 1.673 5.926 ( -9.669 0.642 -0.044) 9.691 5.926 ( 9.669 -0.642 -0.044) 9.691 6.213 ( -10.600 -6.080 4.399) 12.987 6.213 ( 10.600 6.080 4.399) 12.987 6.886 ( -6.836 -5.775 -3.076) 9.463 6.886 ( 6.836 5.775 -3.076) 9.463 7.089 ( -7.953 0.107 6.092) 10.018 7.089 ( 7.953 -0.107 6.092) 10.018 7.352 ( -6.691 -2.099 -8.775) 11.232 7.352 ( 6.691 2.099 -8.775) 11.232 7.544 ( -0.610 -2.573 3.140) 4.105 7.544 ( 0.610 2.573 3.140) 4.105 7.731 ( -3.417 -0.870 -4.373) 5.618 7.731 ( 3.417 0.870 -4.373) 5.618 8.207 ( -0.575 -2.083 -0.419) 2.201 8.207 ( 0.575 2.083 -0.419) 2.201 8.378 ( -1.850 -0.727 -1.517) 2.500 8.378 ( 1.850 0.727 -1.517) 2.500 8.586 ( 0.159 -2.814 4.474) 5.288 8.586 ( -0.159 2.814 4.474) 5.288 8.722 ( -1.239 -0.103 -4.629) 4.793 8.722 ( 1.239 0.103 -4.629) 4.793 9.435 ( -3.468 0.665 4.307) 5.570 9.435 ( 3.468 -0.665 4.307) 5.570 9.636 ( -2.899 -1.546 -4.845) 5.854 9.636 ( 2.899 1.546 -4.845) 5.854 10.217 ( 1.701 -2.026 0.323) 2.665 10.217 ( -1.701 2.026 0.323) 2.665 10.800 ( -5.455 -2.665 8.355) 10.328 10.800 ( 5.455 2.665 8.355) 10.328 10.937 ( -6.392 -0.667 -1.835) 6.684 10.937 ( 6.392 0.667 -1.835) 6.684 11.256 ( -3.295 -0.552 0.770) 3.429 11.256 ( 3.295 0.552 0.770) 3.429 11.335 ( -0.796 -1.219 -2.067) 2.528 11.335 ( 0.796 1.219 -2.067) 2.528 12.356 ( -0.948 -1.108 -0.634) 1.590 12.356 ( 0.948 1.108 -0.634) 1.590 12.688 ( 0.294 -2.966 1.590) 3.378 12.688 ( -0.294 2.966 1.590) 3.378 19.697 ( -1.751 -3.044 -0.024) 3.512 19.697 ( 1.751 3.044 -0.024) 3.512 19.811 ( -0.352 -0.965 -0.448) 1.120 19.811 ( 0.352 0.965 -0.448) 1.120 21.555 ( -1.449 -1.157 2.152) 2.840 21.555 ( 1.449 1.157 2.152) 2.840 21.952 ( -1.041 -3.962 0.552) 4.133 21.952 ( 1.041 3.962 0.552) 4.133 22.661 ( -4.989 0.429 -1.810) 5.324 22.661 ( 4.989 -0.429 -1.810) 5.324 23.834 ( -3.673 0.915 -0.985) 3.911 23.834 ( 3.673 -0.915 -0.985) 3.911 25.364 ( -0.547 -0.077 -0.299) 0.628 25.364 ( 0.547 0.077 -0.299) 0.628 25.586 ( -0.608 -0.354 0.594) 0.921 25.586 ( 0.608 0.354 0.594) 0.921 ======================= Grid point 148 (48/63) ======================= q-point: ( 0.12 0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.374 ( 18.931 0.000 12.226) 22.536 1.586 ( 13.866 0.000 10.129) 17.172 1.718 ( 12.826 0.000 -10.053) 16.296 1.853 ( 3.737 0.000 -4.836) 6.112 2.098 ( -1.034 -0.000 3.042) 3.213 2.240 ( 5.482 0.000 -10.408) 11.763 2.490 ( 19.138 0.000 20.239) 27.855 2.831 ( 5.526 0.000 -5.822) 8.027 2.966 ( 0.244 0.000 -4.036) 4.044 3.018 ( -6.362 -0.000 -4.752) 7.941 3.173 ( 0.386 0.000 -0.675) 0.777 3.176 ( 3.411 0.000 1.391) 3.684 3.592 ( 7.402 0.000 -3.626) 8.243 3.605 ( 15.097 0.000 -3.908) 15.594 3.759 ( -2.844 -0.000 5.983) 6.625 3.858 ( -2.554 -0.000 0.815) 2.681 4.559 ( -0.116 -0.000 -3.123) 3.125 4.630 ( -3.418 -0.000 -9.349) 9.954 4.844 ( 13.682 0.000 5.305) 14.675 4.926 ( 16.632 0.000 -2.555) 16.827 5.515 ( 0.047 0.000 -0.826) 0.828 5.522 ( 3.217 0.000 -0.921) 3.346 6.002 ( -4.616 -0.000 14.398) 15.120 6.175 ( 7.332 0.000 6.301) 9.668 6.292 ( -6.478 -0.000 11.721) 13.392 6.403 ( -7.023 -0.000 3.532) 7.861 6.546 ( 3.124 0.000 -8.816) 9.353 6.650 ( 8.504 0.000 -13.165) 15.673 7.106 ( 3.508 0.000 0.698) 3.577 7.209 ( 2.000 0.000 -6.323) 6.632 7.369 ( 2.043 0.000 2.876) 3.528 7.423 ( -0.126 -0.000 1.370) 1.376 7.523 ( -4.098 -0.000 3.264) 5.239 7.720 ( -7.638 -0.000 -9.333) 12.060 7.879 ( -3.378 -0.000 4.279) 5.452 7.902 ( -1.793 -0.000 2.135) 2.788 8.152 ( -3.391 -0.000 0.765) 3.476 8.175 ( 2.423 0.000 -0.162) 2.429 8.264 ( 2.923 0.000 -0.464) 2.960 8.270 ( 12.094 0.000 -2.011) 12.261 8.422 ( 6.757 0.000 0.828) 6.808 8.555 ( 3.932 0.000 -9.584) 10.359 8.915 ( -18.292 -0.000 4.553) 18.850 9.021 ( -14.858 -0.000 -3.562) 15.279 9.157 ( -1.890 -0.000 4.446) 4.831 9.340 ( 2.488 0.000 -10.527) 10.817 9.666 ( -4.598 -0.000 6.951) 8.334 9.771 ( 0.955 0.000 -2.304) 2.494 10.222 ( -1.049 -0.000 5.906) 5.999 10.363 ( 1.948 0.000 -6.067) 6.372 10.752 ( -1.343 -0.000 3.199) 3.469 10.810 ( -5.250 -0.000 -2.133) 5.667 10.974 ( -5.467 -0.000 11.496) 12.729 11.111 ( -3.017 -0.000 -0.672) 3.091 11.315 ( -5.330 -0.000 4.260) 6.824 11.423 ( -7.036 -0.000 -4.793) 8.513 11.526 ( -7.844 -0.000 1.501) 7.987 11.570 ( -7.685 -0.000 -1.859) 7.907 12.077 ( 15.275 0.000 5.107) 16.106 12.224 ( 12.085 0.000 -8.153) 14.578 12.577 ( 1.219 0.000 0.657) 1.385 12.605 ( 6.610 0.000 -2.233) 6.977 19.529 ( 0.570 0.000 2.309) 2.378 19.575 ( 1.453 0.000 -1.669) 2.213 19.950 ( -10.106 -0.000 8.578) 13.255 20.097 ( -12.165 -0.000 -5.199) 13.229 21.626 ( -2.480 -0.000 4.797) 5.400 21.644 ( -5.362 -0.000 3.246) 6.268 21.928 ( 4.707 0.000 -0.377) 4.722 21.982 ( 7.896 0.000 -5.726) 9.754 22.452 ( 10.327 0.000 8.939) 13.658 22.682 ( 10.584 0.000 -11.156) 15.378 23.726 ( -5.496 -0.000 9.118) 10.646 23.947 ( -1.823 -0.000 -10.976) 11.126 25.273 ( 0.738 0.000 0.027) 0.738 25.286 ( 1.251 0.000 -1.441) 1.908 25.651 ( -2.913 -0.000 2.021) 3.545 25.663 ( -3.345 -0.000 0.767) 3.432 ======================= Grid point 149 (49/63) ======================= q-point: ( 0.25 0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.761 ( 18.420 -4.259 7.722) 20.422 1.852 ( 8.381 -4.789 3.442) 10.248 1.903 ( 3.038 -0.174 0.780) 3.142 1.984 ( 13.260 -3.202 -8.866) 16.269 2.109 ( 3.937 -3.830 7.751) 9.500 2.324 ( 2.680 -0.433 -9.395) 9.779 2.779 ( 5.337 4.202 5.867) 8.976 2.843 ( -3.631 1.390 -0.296) 3.899 2.921 ( 2.138 -4.714 2.371) 5.693 3.052 ( 2.704 -3.485 -3.708) 5.763 3.163 ( 4.436 7.184 2.902) 8.928 3.236 ( 2.413 2.616 -2.241) 4.205 3.607 ( -0.317 6.511 7.070) 9.616 3.780 ( -1.777 -7.401 3.241) 8.273 3.819 ( 2.924 -0.091 0.684) 3.004 3.949 ( 12.525 -5.018 -11.038) 17.432 4.483 ( -2.191 -1.333 -4.603) 5.270 4.577 ( 1.836 -6.720 -11.699) 13.616 5.195 ( 15.150 0.845 6.631) 16.559 5.311 ( 18.385 1.787 -3.343) 18.772 5.462 ( -8.744 3.806 0.761) 9.567 5.484 ( -2.126 0.165 -1.182) 2.438 5.887 ( -3.495 2.136 13.957) 14.545 6.050 ( -11.749 -3.387 3.663) 12.765 6.277 ( 2.642 8.644 7.263) 11.595 6.397 ( 2.518 5.454 -6.873) 9.128 6.659 ( 9.829 -5.257 4.415) 11.988 6.844 ( 9.857 -0.020 -10.761) 14.593 7.153 ( 2.635 4.727 0.217) 5.416 7.225 ( -0.673 0.604 -5.004) 5.085 7.286 ( -7.063 0.005 8.189) 10.814 7.419 ( 0.178 -3.782 5.270) 6.489 7.516 ( -10.380 1.280 -8.711) 13.612 7.551 ( 2.026 -0.874 -5.684) 6.098 7.763 ( -7.914 0.034 2.243) 8.226 7.817 ( -6.598 0.037 -2.771) 7.156 8.170 ( 0.560 -5.156 1.190) 5.321 8.231 ( 0.183 -0.993 -4.374) 4.489 8.354 ( 8.359 3.237 8.899) 12.631 8.477 ( 7.326 7.863 -1.977) 10.927 8.559 ( 1.545 0.402 -1.504) 2.194 8.581 ( 0.100 -1.436 -0.781) 1.637 8.637 ( -4.863 -1.323 -2.817) 5.774 8.742 ( -9.259 -5.423 -8.106) 13.448 9.226 ( 5.428 -2.483 7.948) 9.940 9.408 ( 3.980 -1.088 -8.538) 9.483 9.569 ( -6.040 -1.729 7.237) 9.584 9.724 ( -5.438 -1.383 -5.923) 8.159 10.224 ( 0.711 1.630 7.426) 7.636 10.377 ( -0.792 3.285 -6.266) 7.119 10.762 ( 2.473 0.925 3.489) 4.375 10.788 ( 3.691 -0.912 1.951) 4.273 10.872 ( -4.789 -0.839 10.531) 11.599 11.037 ( -5.053 0.287 -2.317) 5.567 11.230 ( -3.936 -1.754 1.360) 4.519 11.284 ( -6.440 -0.813 -3.253) 7.260 11.408 ( -5.219 1.132 1.494) 5.545 11.445 ( -5.610 -0.212 -1.314) 5.766 12.259 ( 3.546 -0.694 1.521) 3.920 12.316 ( -0.658 -2.131 -3.492) 4.144 12.634 ( 5.550 0.924 5.428) 7.818 12.751 ( 7.927 2.529 -5.125) 9.772 19.557 ( 0.820 -2.962 2.761) 4.132 19.618 ( 2.625 -1.132 -2.549) 3.830 19.853 ( -1.197 0.665 3.925) 4.157 19.928 ( -5.928 0.740 -2.946) 6.661 21.560 ( -3.471 -0.300 3.267) 4.776 21.582 ( -2.451 -0.469 1.491) 2.907 21.944 ( -1.878 0.111 6.038) 6.325 22.068 ( 2.314 2.529 -5.781) 6.721 22.593 ( 6.530 2.267 5.594) 8.892 22.775 ( 0.128 2.256 -10.192) 10.440 23.692 ( 2.122 -1.539 9.703) 10.051 23.916 ( -2.245 -0.591 -10.529) 10.782 25.317 ( 3.220 -0.209 0.078) 3.228 25.329 ( 2.674 -0.329 -1.105) 2.912 25.601 ( -2.509 -0.362 1.013) 2.730 25.603 ( -3.072 -0.662 0.724) 3.225 ======================= Grid point 150 (50/63) ======================= q-point: ( 0.38 0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.900 ( -2.221 -1.594 1.583) 3.159 1.924 ( -0.349 -2.638 -0.404) 2.692 2.117 ( 15.175 0.477 6.629) 16.567 2.281 ( 9.487 -0.715 -7.318) 12.002 2.351 ( 10.566 -5.354 4.039) 12.515 2.363 ( 5.788 -3.618 2.938) 7.431 2.637 ( -8.319 6.215 1.599) 10.506 2.717 ( -4.783 5.435 -5.440) 9.055 3.027 ( -5.533 -2.051 3.558) 6.891 3.073 ( -0.701 -2.604 -0.300) 2.713 3.173 ( 2.275 1.381 6.091) 6.647 3.302 ( 7.777 1.500 -1.759) 8.113 3.547 ( 1.767 7.486 2.785) 8.180 3.684 ( -3.666 8.203 -5.086) 10.324 3.961 ( 3.628 -8.994 5.525) 11.162 4.149 ( 6.596 -0.188 -12.683) 14.296 4.627 ( 8.283 -10.178 1.958) 13.268 4.789 ( 7.114 -11.940 -11.990) 18.356 5.128 ( -13.127 8.636 8.019) 17.642 5.220 ( -8.152 6.771 -0.314) 10.602 5.493 ( 4.973 1.921 1.549) 5.552 5.520 ( 2.421 1.206 -2.193) 3.482 5.860 ( -8.104 -5.464 5.789) 11.360 5.895 ( -4.665 -3.412 -0.065) 5.780 6.203 ( -6.082 4.344 6.292) 9.770 6.359 ( 3.049 7.245 -7.857) 11.114 6.836 ( 0.824 -0.093 7.384) 7.431 7.004 ( 7.600 3.009 -4.955) 9.559 7.071 ( -5.992 -2.109 6.883) 9.366 7.079 ( -7.303 3.198 0.929) 8.026 7.289 ( -6.254 -4.354 -4.896) 9.058 7.377 ( 1.175 -0.677 -9.570) 9.666 7.463 ( -1.211 -4.353 6.947) 8.287 7.581 ( 0.495 1.512 -3.114) 3.497 7.664 ( -3.489 -4.248 -1.305) 5.650 7.706 ( -3.654 -2.295 -4.182) 6.009 8.167 ( -4.620 -1.429 -0.951) 4.928 8.188 ( -4.049 -2.302 -2.145) 5.127 8.431 ( 7.363 2.766 3.041) 8.433 8.498 ( 8.341 9.833 -4.040) 13.512 8.538 ( 4.927 -1.910 5.948) 7.956 8.619 ( 0.448 0.184 -0.385) 0.618 8.755 ( 7.348 3.065 -4.093) 8.952 8.772 ( 6.495 3.950 -4.872) 9.029 9.377 ( 6.170 -4.075 6.642) 9.939 9.449 ( -3.178 0.205 3.398) 4.657 9.543 ( 1.531 -5.286 -2.777) 6.164 9.639 ( -3.226 -1.740 -7.613) 8.449 10.199 ( -2.259 0.114 3.468) 4.141 10.269 ( -6.340 2.483 -2.695) 7.323 10.755 ( -4.331 -1.728 10.744) 11.712 10.855 ( 6.712 2.577 6.230) 9.514 10.927 ( -5.060 -0.216 -2.800) 5.788 10.950 ( 6.138 0.364 -0.667) 6.184 11.237 ( 2.569 -1.477 -0.115) 2.965 11.245 ( 2.949 -0.921 -0.632) 3.154 11.327 ( -0.819 1.127 0.982) 1.704 11.367 ( -2.122 0.957 -2.329) 3.293 12.264 ( -4.999 -5.220 0.177) 7.229 12.289 ( -6.009 -5.479 -1.894) 8.350 12.724 ( 5.921 4.059 5.214) 8.872 12.810 ( 3.529 6.596 -2.609) 7.922 19.606 ( 0.010 -4.459 3.502) 5.670 19.690 ( 3.154 -1.931 -3.977) 5.431 19.843 ( -0.607 2.525 0.954) 2.766 19.865 ( 2.829 2.880 -1.021) 4.164 21.520 ( -2.162 -1.829 3.440) 4.456 21.558 ( -0.402 -0.772 0.106) 0.877 21.897 ( -3.206 -1.476 6.776) 7.640 22.033 ( -1.910 3.480 -5.362) 6.671 22.649 ( -0.141 -0.655 -1.073) 1.265 22.666 ( -9.409 0.081 -2.420) 9.715 23.812 ( 8.315 -0.460 1.930) 8.548 23.875 ( -1.172 1.990 -3.632) 4.304 25.362 ( 0.087 -0.072 -0.094) 0.147 25.365 ( 0.972 0.040 -0.421) 1.060 25.578 ( 0.491 -0.390 1.165) 1.323 25.590 ( 1.620 0.128 -0.048) 1.626 ======================= Grid point 151 (51/63) ======================= q-point: (-0.50 0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.853 ( -3.283 0.973 4.664) 5.786 1.938 ( -0.185 -0.938 -3.075) 3.221 2.225 ( -3.830 9.672 8.357) 13.343 2.289 ( 0.692 6.129 1.705) 6.399 2.349 ( -5.362 5.361 5.898) 9.606 2.467 ( -4.091 5.995 -3.473) 8.046 2.613 ( 6.652 -3.451 0.964) 7.556 2.711 ( 9.264 -1.785 -6.449) 11.428 2.960 ( -5.973 -6.412 0.052) 8.763 2.970 ( -7.729 -0.680 -1.475) 7.897 3.223 ( 0.585 2.362 5.841) 6.328 3.361 ( 1.634 7.175 -1.563) 7.523 3.529 ( 3.321 6.902 -1.283) 7.766 3.612 ( 5.780 1.310 -6.035) 8.458 4.072 ( 0.731 -1.323 5.186) 5.402 4.227 ( 3.541 5.190 -7.135) 9.507 4.712 ( -14.180 2.852 7.715) 16.393 4.762 ( -5.845 -3.531 1.817) 7.067 5.048 ( -0.969 -7.237 -3.087) 7.927 5.106 ( 4.806 2.744 -5.556) 7.842 5.387 ( -14.765 -2.493 4.060) 15.515 5.551 ( -10.764 1.354 -10.846) 15.340 5.646 ( -2.972 -3.714 9.497) 10.622 5.871 ( -6.186 -4.886 -9.235) 12.142 6.100 ( 2.625 1.692 11.656) 12.067 6.339 ( -0.084 2.767 -7.726) 8.207 6.783 ( -3.108 -0.944 10.249) 10.751 6.898 ( -8.366 -0.697 8.039) 11.623 6.979 ( -3.389 -4.895 -4.632) 7.543 7.072 ( -5.757 -2.126 -6.843) 9.192 7.210 ( -5.443 -4.011 1.678) 6.967 7.387 ( -2.458 -3.199 -11.052) 11.765 7.453 ( -4.683 -4.441 6.606) 9.235 7.562 ( -1.707 1.333 -3.642) 4.238 7.707 ( 4.761 -2.010 2.277) 5.648 7.786 ( 6.579 -2.826 -3.090) 7.799 8.120 ( -3.347 -2.889 -0.936) 4.520 8.160 ( -2.446 -2.585 -2.939) 4.615 8.516 ( -1.346 1.940 0.934) 2.539 8.577 ( 6.099 3.476 -2.248) 7.371 8.616 ( 10.097 10.638 1.652) 14.760 8.699 ( 9.608 8.704 -4.205) 13.629 8.793 ( 6.283 4.898 3.427) 8.672 8.923 ( 16.613 4.974 -4.519) 17.921 9.348 ( -5.475 1.317 4.416) 7.156 9.434 ( -4.102 -0.245 -1.888) 4.522 9.621 ( 6.133 -2.947 3.345) 7.582 9.740 ( 6.727 -2.100 -6.286) 9.443 10.138 ( -5.989 -1.584 0.457) 6.212 10.148 ( -5.836 -5.072 -0.604) 7.756 10.731 ( 0.461 -0.847 7.144) 7.209 10.835 ( -2.318 0.816 -2.271) 3.347 10.940 ( 3.758 2.238 8.220) 9.312 11.007 ( 0.416 -1.487 2.232) 2.714 11.272 ( 2.313 0.400 0.658) 2.438 11.324 ( 1.381 1.108 -2.928) 3.421 11.434 ( 10.245 -0.391 0.049) 10.252 11.457 ( 14.722 2.633 -2.018) 15.091 12.186 ( -8.693 -5.043 1.539) 10.167 12.219 ( -8.167 -6.726 -1.557) 10.694 12.756 ( 1.706 5.421 2.004) 6.026 12.771 ( 0.649 6.380 0.443) 6.428 19.628 ( -1.762 -2.507 4.639) 5.560 19.726 ( -0.181 2.059 -3.175) 3.788 19.859 ( 4.981 0.181 1.116) 5.108 19.926 ( 7.777 4.313 -3.815) 9.677 21.518 ( -0.408 -2.905 4.410) 5.297 21.589 ( 2.171 -2.084 -1.668) 3.441 21.864 ( -3.456 -3.766 4.665) 6.920 21.963 ( -2.706 1.102 -3.653) 4.678 22.453 ( -14.432 -2.861 3.956) 15.236 22.591 ( -9.194 -4.535 -8.263) 13.168 23.832 ( 0.101 3.997 6.341) 7.496 23.973 ( 8.914 1.754 -6.403) 11.115 25.337 ( -1.618 0.633 0.433) 1.791 25.356 ( -0.855 0.793 -1.358) 1.790 25.626 ( 4.042 0.468 2.050) 4.557 25.650 ( 4.682 1.042 -0.228) 4.802 ======================= Grid point 152 (52/63) ======================= q-point: (-0.38 0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.722 ( -6.427 9.553 11.490) 16.266 1.896 ( -4.834 6.206 0.220) 7.869 2.027 ( -5.346 9.597 3.672) 11.583 2.040 ( -7.903 9.248 2.583) 12.436 2.230 ( -4.841 6.935 -2.462) 8.809 2.351 ( -4.057 5.206 -7.115) 9.705 2.638 ( -7.860 2.482 10.106) 13.041 2.844 ( -6.687 -3.654 1.531) 7.772 2.890 ( 6.245 -2.287 -7.150) 9.765 2.941 ( 0.125 -3.176 -2.682) 4.159 3.160 ( 1.403 6.457 1.065) 6.693 3.281 ( 1.721 12.528 -6.328) 14.140 3.589 ( 5.243 2.710 3.083) 6.658 3.712 ( -0.331 0.779 -7.294) 7.343 3.990 ( -2.369 5.632 7.081) 9.353 4.115 ( -8.284 7.658 -4.333) 12.085 4.509 ( -4.360 3.367 12.012) 13.215 4.700 ( -4.595 -0.186 -5.516) 7.181 4.901 ( -14.484 -0.760 2.063) 14.650 5.009 ( -17.096 -3.790 -2.396) 17.674 5.226 ( -4.040 -0.892 -1.145) 4.293 5.326 ( -4.256 -8.719 -6.509) 11.683 5.774 ( 3.711 -5.105 4.377) 7.680 5.888 ( 0.781 -7.386 -3.883) 8.381 6.218 ( 7.630 -4.246 5.988) 10.587 6.333 ( 2.604 0.960 -2.786) 3.932 6.687 ( -5.005 6.821 11.966) 14.655 6.869 ( -0.079 -9.555 4.321) 10.487 6.920 ( -9.073 1.870 -8.324) 12.455 7.025 ( -1.896 -9.429 -8.683) 12.957 7.173 ( -3.803 -7.845 7.096) 11.240 7.378 ( -4.652 -8.259 -9.272) 13.259 7.393 ( -5.239 -3.480 3.283) 7.095 7.493 ( -5.125 -1.674 -5.668) 7.822 7.820 ( 4.820 -0.827 5.730) 7.533 7.937 ( 6.660 -0.713 -3.660) 7.633 8.055 ( -5.877 -2.014 1.420) 6.373 8.143 ( -1.636 -1.926 -5.170) 5.754 8.440 ( -4.063 1.241 3.526) 5.521 8.558 ( 0.958 7.288 -2.909) 7.905 8.638 ( 1.534 10.072 -3.256) 10.696 8.694 ( 5.786 15.450 -4.821) 17.188 9.007 ( 15.506 2.979 10.474) 18.947 9.217 ( 7.300 1.795 -0.134) 7.519 9.263 ( 8.232 6.284 -3.725) 11.006 9.367 ( 0.419 1.782 -4.480) 4.839 9.729 ( 1.774 0.549 2.621) 3.212 9.809 ( -0.733 0.548 -3.256) 3.382 10.114 ( 0.078 -4.974 0.760) 5.032 10.141 ( 0.380 -7.684 -0.827) 7.737 10.773 ( 2.587 -0.187 3.576) 4.418 10.820 ( 1.629 0.507 -0.830) 1.897 10.981 ( 2.636 0.499 8.200) 8.628 11.040 ( 0.903 -3.232 2.633) 4.265 11.324 ( 3.306 -0.697 1.518) 3.704 11.379 ( 4.040 -1.187 -3.072) 5.212 11.604 ( 6.632 0.804 1.486) 6.844 11.661 ( 7.367 3.216 -3.154) 8.636 12.084 ( -2.217 2.071 2.172) 3.731 12.120 ( -7.253 -2.688 -1.103) 7.814 12.672 ( -2.774 5.294 3.290) 6.823 12.731 ( -1.152 4.139 -1.572) 4.575 19.594 ( -2.358 0.634 4.708) 5.304 19.679 ( -0.805 4.281 -1.903) 4.754 20.000 ( 10.422 -0.017 1.140) 10.484 20.084 ( 12.855 2.056 -5.020) 13.952 21.568 ( 2.204 -3.771 5.844) 7.296 21.670 ( 4.145 -1.237 -1.892) 4.722 21.823 ( -6.531 -5.731 1.244) 8.777 21.903 ( -5.032 -1.306 -4.273) 6.730 22.213 ( -15.331 -5.962 6.871) 17.827 22.407 ( -16.544 -7.792 -10.643) 21.159 23.801 ( 0.676 3.564 14.128) 14.586 24.094 ( 6.656 3.337 -12.751) 14.766 25.310 ( 0.145 1.585 0.860) 1.809 25.338 ( 0.663 1.939 -1.767) 2.705 25.695 ( 4.102 1.356 2.522) 5.002 25.723 ( 4.570 2.022 0.008) 4.997 ======================= Grid point 153 (53/63) ======================= q-point: (-0.25 0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.456 ( -5.755 16.483 17.063) 24.412 1.603 ( -11.314 15.659 14.019) 23.870 1.830 ( -4.368 12.635 -16.232) 21.029 1.850 ( -5.766 8.621 -8.168) 13.202 2.139 ( -1.406 0.871 1.082) 1.976 2.205 ( -4.933 2.546 -5.382) 7.732 2.356 ( -10.379 11.554 24.382) 28.909 2.783 ( -1.975 1.072 -8.870) 9.150 2.966 ( 1.496 -2.265 0.178) 2.721 3.056 ( 5.302 -3.303 -5.198) 8.126 3.171 ( 3.285 3.806 -3.120) 5.917 3.212 ( 3.136 7.248 -4.866) 9.276 3.492 ( -9.667 7.932 1.393) 12.582 3.563 ( -6.973 6.776 -4.668) 10.786 3.946 ( 0.025 5.272 3.478) 6.316 3.997 ( 4.777 3.833 -0.088) 6.125 4.270 ( -16.621 0.890 7.493) 18.254 4.429 ( -16.769 2.591 -7.687) 18.628 4.900 ( 4.861 -6.115 4.863) 9.201 4.949 ( 8.310 -1.611 1.193) 8.549 5.197 ( -4.235 -5.581 0.701) 7.041 5.357 ( -4.528 -9.632 -8.267) 13.477 5.858 ( 0.016 -5.069 5.229) 7.283 5.958 ( -0.958 -6.193 -3.267) 7.067 6.377 ( 5.281 -1.271 8.443) 10.039 6.483 ( 10.001 -3.656 1.862) 10.810 6.545 ( -2.811 3.052 8.401) 9.370 6.728 ( -7.187 4.411 -7.099) 11.023 6.964 ( 0.540 -4.105 -1.841) 4.531 7.011 ( -7.101 -7.194 -2.930) 10.525 7.273 ( 1.696 -11.436 3.256) 12.011 7.331 ( -3.809 -3.125 0.173) 4.930 7.383 ( -3.645 -5.544 -2.650) 7.144 7.481 ( -1.971 -13.598 -9.158) 16.512 7.876 ( -0.061 -1.573 4.401) 4.674 7.938 ( -5.838 -3.706 -1.151) 7.010 8.056 ( 4.173 3.861 2.358) 6.155 8.162 ( 3.487 0.976 -5.608) 6.675 8.352 ( -3.109 3.055 3.677) 5.703 8.483 ( -2.919 3.405 -6.364) 7.785 8.544 ( 0.981 12.441 3.101) 12.859 8.633 ( 4.096 14.621 -4.034) 15.710 9.117 ( 1.489 1.087 5.338) 5.648 9.271 ( 2.280 0.770 0.425) 2.444 9.350 ( 8.296 3.305 -0.057) 8.931 9.500 ( 9.434 6.056 -3.916) 11.875 9.674 ( -5.280 0.039 -1.748) 5.562 9.741 ( -3.384 3.610 -4.346) 6.586 10.235 ( 5.955 -3.999 1.975) 7.440 10.282 ( 6.114 -6.330 -1.369) 8.907 10.806 ( 1.201 0.104 3.963) 4.143 10.876 ( 2.664 -1.837 -2.540) 4.114 11.039 ( 3.136 -1.522 7.817) 8.559 11.099 ( 1.539 -4.048 2.297) 4.902 11.404 ( 4.346 -0.550 2.425) 5.007 11.465 ( 2.531 -2.078 -2.826) 4.326 11.595 ( -7.705 -1.448 1.546) 7.991 11.642 ( -6.485 -1.842 -2.280) 7.116 12.025 ( -0.209 7.711 2.730) 8.183 12.078 ( 7.221 13.397 -2.123) 15.367 12.571 ( -3.043 3.026 3.431) 5.495 12.647 ( -2.983 3.841 -3.136) 5.787 19.548 ( -1.220 1.342 4.235) 4.607 19.624 ( -0.425 4.045 -2.118) 4.586 20.254 ( 15.477 -1.745 2.282) 15.741 20.349 ( 16.432 0.865 -5.167) 17.247 21.610 ( -6.562 -1.294 6.322) 9.203 21.677 ( -7.757 -1.656 3.477) 8.660 21.764 ( -2.968 -2.647 -4.661) 6.127 21.835 ( 2.533 -3.111 -6.590) 7.715 22.043 ( -10.962 -8.576 6.065) 15.183 22.197 ( -14.230 -11.351 -7.719) 19.772 23.789 ( 0.596 1.188 17.465) 17.516 24.146 ( 3.323 4.871 -16.038) 17.087 25.309 ( 1.287 1.925 1.056) 2.545 25.342 ( 1.844 2.381 -1.772) 3.494 25.741 ( 2.495 2.053 2.698) 4.209 25.772 ( 3.181 2.837 -0.037) 4.263 ======================= Grid point 154 (54/63) ======================= q-point: (-0.12 0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.242 ( -0.000 22.537 16.900) 28.170 1.290 ( -0.000 10.889 21.041) 23.692 1.637 ( -0.000 16.145 -18.180) 24.314 1.705 ( -0.000 5.039 -15.930) 16.708 2.125 ( 0.000 -0.039 0.444) 0.445 2.136 ( -0.000 10.319 32.985) 34.562 2.153 ( -0.000 0.475 -2.589) 2.632 2.725 ( -0.000 5.284 -18.486) 19.226 3.007 ( 0.000 -2.021 1.895) 2.770 3.146 ( 0.000 -2.556 -9.222) 9.569 3.163 ( -0.000 3.312 4.434) 5.534 3.253 ( 0.000 -1.051 -3.285) 3.449 3.293 ( -0.000 5.709 -0.284) 5.716 3.385 ( -0.000 8.253 -8.159) 11.605 3.920 ( -0.000 6.416 6.082) 8.841 4.008 ( -0.000 6.449 -0.571) 6.474 4.095 ( 0.000 -4.318 5.121) 6.698 4.220 ( -0.000 1.251 -6.666) 6.783 5.094 ( 0.000 -2.607 -3.517) 4.377 5.107 ( 0.000 -14.047 18.662) 23.358 5.146 ( -0.000 0.437 -7.193) 7.206 5.381 ( 0.000 -7.889 -4.580) 9.122 5.882 ( 0.000 -2.653 4.948) 5.614 5.995 ( 0.000 -2.970 -4.803) 5.647 6.413 ( -0.000 2.161 8.492) 8.762 6.519 ( 0.000 -2.384 12.319) 12.548 6.596 ( -0.000 6.942 -7.295) 10.071 6.674 ( 0.000 -4.793 -1.728) 5.095 6.976 ( 0.000 -3.045 -1.237) 3.287 6.999 ( 0.000 -6.148 -1.312) 6.286 7.299 ( 0.000 -0.297 -0.270) 0.401 7.343 ( 0.000 -1.163 -4.976) 5.110 7.479 ( 0.000 -15.510 3.802) 15.970 7.626 ( 0.000 -15.071 -8.214) 17.164 7.884 ( 0.000 -2.022 3.122) 3.719 7.919 ( 0.000 -4.378 -0.590) 4.418 8.042 ( -0.000 6.513 6.498) 9.200 8.194 ( -0.000 1.648 -5.774) 6.005 8.285 ( -0.000 3.411 3.939) 5.210 8.426 ( -0.000 0.983 -8.969) 9.023 8.430 ( -0.000 11.605 6.191) 13.153 8.537 ( -0.000 13.591 -4.354) 14.272 9.135 ( 0.000 -0.400 6.200) 6.213 9.284 ( -0.000 0.852 -1.290) 1.546 9.475 ( 0.000 -1.000 8.141) 8.202 9.482 ( -0.000 2.990 -3.264) 4.426 9.626 ( -0.000 9.164 -10.138) 13.666 9.630 ( -0.000 0.013 -6.050) 6.050 10.329 ( 0.000 -2.197 3.452) 4.092 10.431 ( 0.000 -6.138 -5.481) 8.229 10.819 ( 0.000 -0.336 5.677) 5.687 10.927 ( 0.000 -2.291 -4.129) 4.722 11.106 ( 0.000 -3.088 8.420) 8.969 11.180 ( 0.000 -6.510 2.154) 6.857 11.441 ( -0.000 0.988 1.889) 2.132 11.473 ( -0.000 2.046 -0.963) 2.261 11.525 ( 0.000 -2.290 0.670) 2.386 11.557 ( 0.000 -3.168 -1.614) 3.556 11.930 ( -0.000 11.371 2.498) 11.643 11.995 ( -0.000 17.239 -3.420) 17.575 12.522 ( -0.000 1.171 2.629) 2.879 12.583 ( -0.000 2.573 -2.781) 3.789 19.527 ( -0.000 0.849 3.168) 3.280 19.585 ( -0.000 3.033 -1.973) 3.618 20.476 ( 0.000 -3.704 1.741) 4.092 20.553 ( -0.000 1.397 -5.060) 5.250 21.475 ( 0.000 -1.746 4.282) 4.624 21.532 ( -0.000 0.523 -0.037) 0.524 21.830 ( 0.000 -0.435 0.845) 0.951 21.904 ( -0.000 2.551 -4.971) 5.587 21.995 ( 0.000 -11.654 7.970) 14.118 22.183 ( 0.000 -14.274 -8.563) 16.645 23.799 ( 0.000 -1.789 15.675) 15.777 24.117 ( -0.000 7.254 -14.802) 16.484 25.305 ( -0.000 1.545 0.828) 1.753 25.343 ( -0.000 1.791 -2.313) 2.925 25.743 ( -0.000 2.092 2.764) 3.466 25.774 ( -0.000 2.993 0.016) 2.993 ======================= Grid point 157 (55/63) ======================= q-point: ( 0.25 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.876 ( 1.564 0.000 1.276) 2.019 1.884 ( -0.981 -0.000 0.561) 1.130 2.166 ( 18.996 0.000 3.240) 19.270 2.247 ( 14.128 0.000 3.637) 14.588 2.254 ( 14.156 0.000 -2.574) 14.388 2.355 ( 0.714 0.000 -2.505) 2.605 2.739 ( -8.393 -0.000 -1.970) 8.621 2.744 ( -6.362 -0.000 -1.696) 6.585 3.004 ( -6.374 -0.000 5.110) 8.170 3.015 ( 4.818 0.000 4.819) 6.814 3.246 ( -0.630 -0.000 3.889) 3.939 3.325 ( 6.553 0.000 -0.273) 6.559 3.675 ( 0.199 0.000 1.303) 1.318 3.689 ( -0.127 -0.000 6.232) 6.234 3.891 ( 6.649 0.000 2.389) 7.065 4.151 ( 9.056 0.000 -23.392) 25.084 4.512 ( 7.464 0.000 -0.545) 7.484 4.634 ( 5.953 0.000 -11.568) 13.010 5.215 ( -16.486 -0.000 10.586) 19.592 5.301 ( -6.045 -0.000 3.182) 6.831 5.519 ( 8.059 0.000 -0.499) 8.075 5.553 ( 4.046 0.000 -4.765) 6.251 5.768 ( -15.819 -0.000 7.446) 17.483 5.854 ( -2.536 -0.000 1.219) 2.813 6.269 ( -3.339 -0.000 5.846) 6.732 6.451 ( -1.088 -0.000 -11.324) 11.376 6.824 ( 5.354 0.000 10.409) 11.705 6.997 ( -11.583 -0.000 0.665) 11.602 7.094 ( -0.109 -0.000 0.503) 0.515 7.180 ( -13.422 -0.000 -5.859) 14.645 7.183 ( -0.476 -0.000 1.873) 1.932 7.340 ( 4.735 0.000 -3.940) 6.160 7.417 ( -1.052 -0.000 4.923) 5.034 7.590 ( 0.230 0.000 -6.207) 6.211 7.626 ( -1.897 -0.000 0.751) 2.040 7.682 ( -5.604 -0.000 -4.005) 6.888 8.146 ( -6.772 -0.000 -0.372) 6.782 8.167 ( -2.030 -0.000 -3.245) 3.827 8.468 ( 4.812 0.000 8.343) 9.631 8.509 ( 9.515 0.000 2.743) 9.902 8.592 ( -1.646 -0.000 -2.343) 2.863 8.652 ( 8.535 0.000 -9.076) 12.459 8.797 ( 11.404 0.000 -2.455) 11.665 8.817 ( 12.118 0.000 -4.901) 13.072 9.319 ( 6.621 0.000 9.180) 11.319 9.457 ( -4.997 -0.000 5.165) 7.187 9.475 ( 3.297 0.000 -4.741) 5.774 9.613 ( -4.051 -0.000 -8.051) 9.013 10.204 ( -4.133 -0.000 4.510) 6.117 10.296 ( -8.556 -0.000 -4.023) 9.455 10.737 ( -4.073 -0.000 12.165) 12.829 10.885 ( 7.557 0.000 5.390) 9.283 10.927 ( -5.647 -0.000 -3.943) 6.887 10.951 ( 6.092 0.000 0.307) 6.099 11.214 ( 6.521 0.000 0.361) 6.531 11.240 ( 2.769 0.000 -1.602) 3.198 11.348 ( -2.529 -0.000 0.893) 2.683 11.372 ( -2.039 -0.000 -0.995) 2.269 12.209 ( -5.965 -0.000 -0.589) 5.994 12.223 ( -6.337 -0.000 -1.610) 6.539 12.772 ( 6.559 0.000 6.020) 8.903 12.884 ( 3.588 0.000 -4.056) 5.415 19.557 ( 0.839 0.000 4.874) 4.946 19.668 ( 3.422 0.000 -4.977) 6.040 19.870 ( -1.146 -0.000 1.162) 1.632 19.897 ( 4.620 0.000 -1.190) 4.771 21.499 ( -2.632 -0.000 3.676) 4.521 21.546 ( -1.452 -0.000 -0.499) 1.535 21.885 ( -3.647 -0.000 8.991) 9.702 22.070 ( -3.151 -0.000 -7.683) 8.304 22.641 ( -2.193 -0.000 -0.645) 2.286 22.666 ( -11.161 -0.000 -2.681) 11.479 23.809 ( 9.918 0.000 3.195) 10.420 23.898 ( -0.059 -0.000 -4.642) 4.643 25.361 ( 0.279 0.000 0.017) 0.280 25.365 ( 1.282 0.000 -0.446) 1.357 25.573 ( 0.938 0.000 1.385) 1.673 25.592 ( 2.028 0.000 -0.340) 2.056 ======================= Grid point 158 (56/63) ======================= q-point: (-0.62 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.868 ( -0.113 0.517 2.426) 2.483 1.911 ( 1.526 -1.166 -0.946) 2.141 2.335 ( -2.216 2.057 9.232) 9.715 2.401 ( 9.824 5.925 1.993) 11.644 2.502 ( 3.797 0.925 -0.733) 3.976 2.510 ( 2.867 4.770 -1.499) 5.763 2.549 ( 0.572 -1.778 2.468) 3.095 2.660 ( -0.313 -4.641 -5.555) 7.245 2.866 ( -7.444 -2.097 3.921) 8.671 2.976 ( -8.807 0.235 -3.680) 9.548 3.252 ( 3.729 1.855 10.526) 11.320 3.440 ( 6.571 1.564 -3.294) 7.515 3.665 ( 3.900 4.326 -0.733) 5.870 3.693 ( 0.072 2.454 -0.850) 2.598 4.053 ( 9.144 0.960 4.464) 10.221 4.297 ( 7.485 2.785 -17.085) 18.859 4.620 ( -2.770 -5.117 -0.172) 5.821 4.671 ( -9.425 -6.816 -2.937) 11.996 5.004 ( -2.734 1.970 12.196) 12.653 5.199 ( -0.259 1.309 -0.015) 1.335 5.339 ( -21.264 2.742 -0.611) 21.449 5.469 ( -17.112 -6.901 -6.984) 19.729 5.675 ( 5.174 2.644 4.318) 7.239 5.828 ( -1.608 -0.901 -5.907) 6.187 6.210 ( 0.342 6.530 7.498) 9.949 6.403 ( -1.299 3.855 -9.571) 10.400 6.711 ( -12.525 -3.550 7.083) 14.820 6.798 ( -11.464 -9.446 1.293) 14.910 6.926 ( -9.352 0.402 -0.214) 9.363 7.006 ( -8.151 -2.770 -5.538) 10.237 7.188 ( -3.004 1.372 6.171) 7.000 7.348 ( -6.840 -2.734 6.064) 9.541 7.408 ( -0.898 0.939 -5.638) 5.785 7.563 ( -3.911 -1.057 -4.802) 6.282 7.696 ( 7.426 1.151 2.130) 7.810 7.739 ( 8.972 -1.853 -1.851) 9.346 8.087 ( -0.828 -0.811 -0.970) 1.511 8.120 ( -2.803 -1.182 -3.848) 4.905 8.511 ( -4.431 -0.514 1.575) 4.730 8.606 ( 6.561 0.295 -1.713) 6.788 8.791 ( 12.031 4.118 -1.278) 12.780 8.835 ( 18.880 2.810 -1.440) 19.142 8.938 ( 8.699 9.110 -1.102) 12.644 9.016 ( 11.814 2.370 -5.370) 13.191 9.357 ( -4.233 -0.109 5.437) 6.891 9.434 ( -3.504 0.657 -0.198) 3.571 9.528 ( 9.663 -4.754 5.317) 12.010 9.689 ( 8.446 -2.215 -8.015) 11.852 10.082 ( -9.083 -1.456 0.361) 9.206 10.106 ( -11.054 -1.397 -1.771) 11.282 10.713 ( 0.845 -0.650 8.538) 8.605 10.847 ( -2.268 0.468 -3.363) 4.083 10.972 ( 1.735 0.567 5.042) 5.363 10.978 ( -0.907 -0.876 3.994) 4.188 11.296 ( 0.862 1.760 2.355) 3.064 11.344 ( 0.673 0.375 -1.140) 1.376 11.417 ( 11.811 -0.907 1.682) 11.965 11.496 ( 17.617 1.018 -5.045) 18.353 12.104 ( -5.150 -2.350 0.703) 5.704 12.117 ( -5.967 -2.855 -0.401) 6.627 12.839 ( 1.850 2.448 2.803) 4.155 12.878 ( -1.982 3.158 -0.846) 3.823 19.580 ( 0.407 -1.591 6.611) 6.812 19.737 ( 3.308 -0.260 -7.308) 8.026 19.875 ( 2.371 0.934 5.429) 5.998 20.004 ( 8.030 2.381 -5.871) 10.228 21.465 ( -1.800 -1.688 4.018) 4.715 21.533 ( -0.791 -2.257 -2.056) 3.154 21.830 ( -2.449 -0.344 7.177) 7.591 21.982 ( -5.071 0.632 -6.262) 8.082 22.414 ( -15.859 -0.980 3.114) 16.191 22.528 ( -10.560 -1.657 -7.238) 12.910 23.892 ( 0.015 1.683 5.046) 5.320 24.000 ( 9.970 0.734 -4.805) 11.092 25.347 ( -0.850 0.307 0.674) 1.128 25.368 ( -0.012 0.371 -1.301) 1.353 25.631 ( 4.577 0.113 2.387) 5.163 25.664 ( 5.189 0.347 -0.646) 5.240 ======================= Grid point 159 (57/63) ======================= q-point: (-0.50 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.858 ( 0.601 4.104 4.813) 6.353 1.949 ( 1.566 0.278 -3.304) 3.667 2.200 ( -7.316 7.554 17.229) 20.185 2.248 ( -9.245 10.755 4.526) 14.887 2.358 ( -6.055 4.655 -4.078) 8.658 2.476 ( -2.846 6.732 -6.959) 10.092 2.623 ( -4.512 -3.224 6.834) 8.801 2.773 ( -4.821 -2.702 1.712) 5.786 2.826 ( 2.318 -3.569 -6.122) 7.456 2.876 ( 4.109 -3.562 -7.238) 9.053 3.303 ( 3.886 4.445 10.050) 11.656 3.508 ( 4.953 7.837 -5.897) 10.987 3.698 ( 6.024 6.460 0.666) 8.858 3.752 ( 8.726 4.632 -5.455) 11.285 4.076 ( -5.202 4.501 6.555) 9.502 4.234 ( -10.649 4.834 -5.560) 12.949 4.586 ( 1.126 0.098 6.314) 6.414 4.622 ( -2.337 -6.883 -0.784) 7.312 4.819 ( -21.943 -4.726 3.699) 22.749 4.902 ( -18.851 -2.576 0.706) 19.039 5.222 ( -2.351 -1.919 -1.119) 3.234 5.328 ( 1.543 6.315 -7.134) 9.652 5.728 ( 2.140 0.432 -3.547) 4.165 5.786 ( -2.853 -3.411 -5.643) 7.185 6.187 ( 4.451 2.852 7.854) 9.467 6.358 ( 0.257 1.836 -7.057) 7.296 6.649 ( -3.233 -10.735 6.543) 12.981 6.747 ( -6.850 -13.574 -0.794) 15.225 6.784 ( -6.582 -0.354 4.616) 8.047 6.903 ( -5.808 -4.293 -5.275) 8.944 7.098 ( -4.812 -0.398 3.891) 6.201 7.258 ( -6.172 -3.935 -0.555) 7.341 7.331 ( -6.119 -0.822 -2.452) 6.643 7.465 ( -7.263 -1.561 -5.430) 9.201 7.819 ( 5.323 0.625 5.518) 7.692 7.916 ( 6.664 -0.929 -2.666) 7.237 8.042 ( -3.437 -0.075 1.106) 3.611 8.114 ( 1.157 -0.945 -4.859) 5.083 8.452 ( -2.308 0.067 2.974) 3.765 8.620 ( -2.289 1.602 -10.837) 11.191 8.899 ( 3.604 10.803 2.254) 11.609 8.980 ( 5.101 11.784 -4.316) 13.547 9.070 ( 14.962 4.069 8.904) 17.880 9.241 ( 4.322 1.097 -1.168) 4.609 9.322 ( 1.928 0.479 0.955) 2.204 9.440 ( 13.430 4.305 -3.010) 14.421 9.721 ( 2.219 -0.556 2.333) 3.268 9.821 ( 2.274 0.985 -5.734) 6.246 9.959 ( -3.454 -8.617 2.241) 9.550 10.029 ( 0.859 -5.369 -4.128) 6.827 10.756 ( 2.078 -1.276 4.748) 5.337 10.826 ( 0.073 0.151 -1.450) 1.460 10.971 ( -0.887 -2.713 5.254) 5.979 10.992 ( 0.962 -0.091 4.208) 4.317 11.316 ( 2.602 0.227 2.152) 3.385 11.370 ( 2.486 0.012 -2.620) 3.612 11.602 ( 4.350 -0.748 3.088) 5.387 11.693 ( 1.443 0.354 -4.500) 4.739 12.093 ( 2.471 -0.131 4.115) 4.802 12.147 ( 11.125 3.210 -0.550) 11.592 12.769 ( -5.112 3.837 2.241) 6.774 12.806 ( -2.324 2.937 -0.886) 3.849 19.591 ( -0.588 -0.653 7.837) 7.886 19.760 ( 0.889 3.623 -5.080) 6.302 19.968 ( 7.275 -2.178 4.850) 9.011 20.155 ( 12.077 3.665 -9.408) 15.742 21.477 ( -0.143 -4.544 4.492) 6.390 21.570 ( 0.174 -6.452 -3.828) 7.504 21.781 ( -3.708 0.459 4.431) 5.796 21.887 ( -5.512 -0.357 -4.609) 7.194 22.126 ( -16.318 -2.856 5.774) 17.544 22.302 ( -15.483 -2.952 -10.270) 18.812 23.862 ( -0.982 2.252 13.709) 13.927 24.142 ( 6.484 1.534 -12.042) 13.762 25.340 ( 0.993 1.252 1.416) 2.134 25.373 ( 1.451 1.364 -1.544) 2.520 25.716 ( 4.651 0.699 2.988) 5.572 25.755 ( 5.094 1.113 -0.492) 5.237 ======================= Grid point 160 (58/63) ======================= q-point: (-0.38 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.754 ( -3.886 12.486 10.138) 16.547 1.886 ( -4.459 9.676 4.184) 11.446 1.965 ( -7.908 7.678 5.243) 12.206 2.072 ( 1.169 6.758 -1.220) 6.966 2.190 ( -4.749 5.598 -3.696) 8.219 2.284 ( -7.950 5.851 -6.750) 11.958 2.516 ( -5.816 1.793 12.391) 13.805 2.761 ( 0.733 -2.495 -3.595) 4.437 2.918 ( 2.047 -1.603 0.156) 2.605 2.985 ( 3.433 -3.698 -7.687) 9.195 3.304 ( 4.600 9.759 6.229) 12.458 3.477 ( 3.552 13.657 -7.253) 15.866 3.659 ( -5.645 9.067 0.849) 10.714 3.698 ( -8.209 7.066 -2.682) 11.159 3.964 ( -0.610 -1.187 6.923) 7.050 4.102 ( 5.175 4.915 -3.381) 7.897 4.338 ( -16.827 4.462 6.991) 18.759 4.506 ( -13.837 4.466 -9.206) 17.210 4.699 ( 0.893 -9.570 12.200) 15.532 4.893 ( 6.179 -7.333 -3.214) 10.113 5.155 ( -3.302 0.191 -0.699) 3.381 5.273 ( -1.895 4.845 -7.949) 9.501 5.755 ( -0.817 -5.575 1.975) 5.970 5.831 ( 0.633 -6.090 -5.494) 8.226 6.326 ( 7.585 -3.845 5.371) 10.058 6.403 ( 5.534 -2.025 -2.384) 6.357 6.610 ( -8.591 -2.255 8.330) 12.177 6.681 ( -6.927 -5.856 -0.280) 9.075 6.867 ( 3.565 -9.576 -0.679) 10.240 6.892 ( -0.726 -3.497 -0.114) 3.574 7.062 ( -1.518 -5.668 -1.617) 6.086 7.196 ( -5.741 -7.454 -9.754) 13.552 7.244 ( -5.427 -5.599 3.945) 8.739 7.355 ( -6.169 -2.613 -4.910) 8.306 7.852 ( -0.923 -0.493 3.347) 3.507 7.897 ( -4.885 -0.696 -0.599) 4.971 8.099 ( 5.816 0.784 2.714) 6.466 8.191 ( 6.728 1.553 -5.485) 8.818 8.404 ( -2.085 2.087 2.313) 3.749 8.529 ( -4.868 2.166 -8.389) 9.938 8.823 ( 1.054 12.097 4.415) 12.920 8.909 ( 1.581 12.358 -3.482) 12.936 9.166 ( 3.045 4.581 0.979) 5.588 9.256 ( -0.357 -1.053 -3.906) 4.061 9.413 ( 5.663 1.926 10.177) 11.805 9.600 ( 3.631 3.909 0.885) 5.408 9.666 ( -4.032 -0.843 -3.229) 5.234 9.836 ( 5.592 5.068 -8.624) 11.460 10.121 ( 7.409 -6.465 2.203) 10.077 10.165 ( 5.058 -5.550 -3.080) 8.116 10.796 ( 0.565 -1.226 3.031) 3.318 10.841 ( 0.707 -1.422 -1.219) 2.002 11.000 ( 0.486 -3.562 5.285) 6.392 11.021 ( 0.858 -2.333 3.734) 4.486 11.384 ( 4.026 -1.090 1.875) 4.573 11.431 ( 2.978 -1.332 -2.592) 4.167 11.577 ( -5.891 -0.554 1.670) 6.149 11.623 ( -6.104 -0.068 -1.907) 6.395 12.172 ( 7.124 6.562 9.730) 13.729 12.327 ( 12.664 10.682 -4.385) 17.138 12.636 ( -4.915 3.018 3.644) 6.822 12.716 ( -3.834 2.847 -3.249) 5.776 19.573 ( -0.839 1.046 7.633) 7.749 19.719 ( -0.044 5.344 -3.272) 6.266 20.173 ( 9.876 -5.642 4.700) 12.306 20.384 ( 15.221 1.906 -11.866) 19.393 21.534 ( -2.325 -6.259 5.195) 8.460 21.616 ( -7.508 -5.627 -1.077) 9.444 21.691 ( -3.346 -2.217 -0.503) 4.045 21.763 ( -4.800 -2.772 -5.604) 7.882 21.925 ( -8.582 -3.413 5.211) 10.605 22.071 ( -10.592 -1.860 -7.933) 13.363 23.822 ( -0.915 1.654 19.113) 19.206 24.210 ( 2.873 1.867 -16.911) 17.255 25.352 ( 1.671 2.096 1.898) 3.285 25.388 ( 1.753 2.081 -1.275) 3.005 25.778 ( 2.913 1.492 3.212) 4.585 25.821 ( 3.442 1.899 -0.551) 3.970 ======================= Grid point 161 (59/63) ======================= q-point: (-0.25 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.557 ( -0.000 14.577 13.600) 19.936 1.677 ( -0.000 19.404 14.951) 24.496 1.820 ( -0.000 5.478 -9.216) 10.721 1.979 ( -0.000 16.257 -14.037) 21.479 2.124 ( -0.000 0.120 0.754) 0.764 2.169 ( -0.000 1.421 -3.994) 4.239 2.388 ( -0.000 11.419 23.252) 25.904 2.788 ( -0.000 0.225 -8.091) 8.094 2.952 ( 0.000 -2.564 2.768) 3.774 3.064 ( 0.000 -4.709 -8.342) 9.580 3.283 ( -0.000 6.174 1.342) 6.318 3.365 ( -0.000 14.971 -5.959) 16.113 3.463 ( -0.000 10.131 1.731) 10.278 3.541 ( -0.000 5.589 -4.679) 7.289 4.010 ( 0.000 -3.345 9.045) 9.643 4.077 ( -0.000 8.492 5.817) 10.293 4.167 ( -0.000 8.608 -0.880) 8.653 4.260 ( -0.000 3.196 -13.804) 14.169 4.821 ( 0.000 -12.807 18.025) 22.112 5.072 ( -0.000 1.464 1.276) 1.942 5.141 ( 0.000 -14.621 -10.546) 18.028 5.190 ( -0.000 4.205 -7.186) 8.325 5.804 ( 0.000 -5.293 3.974) 6.619 5.901 ( 0.000 -6.007 -4.913) 7.760 6.472 ( -0.000 1.247 11.673) 11.740 6.479 ( 0.000 -2.424 7.216) 7.612 6.560 ( 0.000 -5.166 -1.401) 5.353 6.637 ( 0.000 -4.522 -4.373) 6.291 6.865 ( 0.000 -3.343 2.348) 4.085 6.978 ( -0.000 2.958 -7.235) 7.817 7.145 ( 0.000 -17.097 2.867) 17.336 7.247 ( 0.000 -5.007 1.742) 5.301 7.293 ( 0.000 -17.158 -9.915) 19.817 7.310 ( 0.000 -1.902 -3.750) 4.204 7.845 ( 0.000 -1.984 1.075) 2.257 7.856 ( 0.000 -1.096 0.439) 1.180 8.141 ( -0.000 3.094 3.942) 5.011 8.250 ( -0.000 3.623 -4.998) 6.173 8.350 ( -0.000 2.916 1.585) 3.319 8.448 ( -0.000 1.152 -7.348) 7.438 8.703 ( -0.000 14.132 6.019) 15.360 8.805 ( -0.000 12.526 -3.835) 13.100 9.156 ( -0.000 3.162 1.949) 3.715 9.271 ( 0.000 -1.584 -5.551) 5.773 9.445 ( 0.000 -1.970 8.970) 9.183 9.586 ( -0.000 6.017 6.472) 8.837 9.624 ( 0.000 -0.644 -7.399) 7.427 9.827 ( -0.000 10.029 -10.757) 14.707 10.258 ( 0.000 -4.990 0.647) 5.032 10.287 ( 0.000 -7.353 -0.994) 7.420 10.808 ( 0.000 -0.833 3.711) 3.803 10.872 ( 0.000 -2.843 -2.268) 3.636 11.046 ( 0.000 -3.137 5.498) 6.329 11.065 ( 0.000 -4.831 3.593) 6.020 11.471 ( -0.000 1.904 3.198) 3.722 11.472 ( 0.000 -2.846 0.003) 2.846 11.495 ( 0.000 -2.766 -1.930) 3.372 11.523 ( -0.000 2.681 -1.424) 3.036 12.158 ( -0.000 10.571 9.928) 14.502 12.331 ( -0.000 15.069 -5.542) 16.056 12.557 ( -0.000 2.149 3.458) 4.072 12.640 ( -0.000 2.860 -3.873) 4.814 19.551 ( -0.000 1.467 6.302) 6.470 19.665 ( -0.000 4.931 -2.687) 5.615 20.363 ( 0.000 -7.433 4.596) 8.739 20.572 ( -0.000 0.086 -13.610) 13.611 21.442 ( 0.000 -1.447 4.982) 5.188 21.534 ( 0.000 -0.270 -2.520) 2.534 21.747 ( 0.000 -11.384 5.485) 12.636 21.833 ( -0.000 0.617 3.916) 3.965 21.889 ( 0.000 -13.662 -7.169) 15.429 21.954 ( -0.000 2.368 -6.249) 6.682 23.801 ( -0.000 1.075 20.518) 20.547 24.214 ( -0.000 2.826 -18.218) 18.436 25.347 ( -0.000 2.375 1.824) 2.994 25.385 ( -0.000 2.209 -1.410) 2.621 25.787 ( -0.000 2.085 3.207) 3.825 25.833 ( -0.000 2.554 -0.816) 2.681 ======================= Grid point 166 (60/63) ======================= q-point: (-0.62 0.38 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.896 ( 2.127 0.000 2.634) 3.386 1.947 ( 2.280 0.000 -1.055) 2.512 2.291 ( -3.579 -0.000 17.415) 17.779 2.388 ( -11.151 -0.000 1.580) 11.262 2.395 ( -8.856 -0.000 -0.631) 8.878 2.568 ( -0.430 -0.000 -8.420) 8.431 2.569 ( -5.586 -0.000 8.832) 10.451 2.734 ( 3.800 0.000 1.279) 4.010 2.793 ( -4.419 -0.000 -8.634) 9.699 2.819 ( 4.486 0.000 -6.407) 7.822 3.337 ( 4.440 0.000 13.855) 14.549 3.578 ( 5.861 0.000 -6.549) 8.789 3.751 ( 7.360 0.000 3.228) 8.037 3.835 ( 11.363 0.000 -3.130) 11.786 4.166 ( -4.308 -0.000 2.655) 5.060 4.305 ( -15.906 -0.000 -6.784) 17.293 4.477 ( -0.527 -0.000 4.479) 4.510 4.553 ( 4.548 0.000 -5.358) 7.028 4.797 ( -24.538 -0.000 8.343) 25.918 4.894 ( -18.542 -0.000 -2.839) 18.758 5.195 ( 3.417 0.000 5.060) 6.106 5.409 ( 7.291 0.000 -8.027) 10.844 5.744 ( -8.355 -0.000 -2.332) 8.675 5.747 ( -0.120 -0.000 -6.156) 6.157 6.289 ( 2.858 0.000 4.320) 5.180 6.408 ( -0.854 -0.000 -6.877) 6.930 6.496 ( -7.050 -0.000 2.639) 7.528 6.530 ( -7.332 -0.000 1.601) 7.505 6.762 ( -7.614 -0.000 0.685) 7.645 6.852 ( -4.983 -0.000 -5.727) 7.591 7.130 ( -4.868 -0.000 5.134) 7.075 7.195 ( -6.878 -0.000 10.526) 12.574 7.340 ( -6.162 -0.000 -8.028) 10.120 7.444 ( -8.001 -0.000 -5.123) 9.500 7.830 ( 4.845 0.000 4.663) 6.725 7.905 ( 7.939 0.000 -0.944) 7.994 8.041 ( -4.253 -0.000 0.677) 4.306 8.106 ( 2.904 0.000 -4.633) 5.468 8.451 ( -1.364 -0.000 3.098) 3.385 8.636 ( -1.810 -0.000 -11.773) 11.911 8.996 ( 0.404 0.000 2.941) 2.968 9.080 ( 9.371 0.000 3.378) 9.961 9.172 ( 9.865 0.000 -2.441) 10.162 9.255 ( 4.885 0.000 -3.899) 6.250 9.317 ( 2.330 0.000 8.284) 8.605 9.490 ( 15.861 0.000 -4.301) 16.434 9.741 ( 10.641 0.000 6.984) 12.728 9.807 ( 0.147 0.000 -2.042) 2.048 9.869 ( -9.071 -0.000 -3.477) 9.715 9.948 ( 0.944 0.000 -8.160) 8.215 10.739 ( 1.717 0.000 5.754) 6.005 10.829 ( -0.480 -0.000 -2.157) 2.210 10.940 ( -1.470 -0.000 6.081) 6.256 10.990 ( 0.199 0.000 2.286) 2.295 11.324 ( 1.836 0.000 2.659) 3.231 11.370 ( 1.943 0.000 -1.885) 2.707 11.591 ( 3.739 0.000 3.495) 5.118 11.694 ( -0.120 -0.000 -5.020) 5.021 12.094 ( 6.416 0.000 6.136) 8.878 12.183 ( 15.866 0.000 -1.568) 15.943 12.809 ( -6.424 -0.000 1.651) 6.633 12.836 ( -3.031 -0.000 -0.631) 3.096 19.582 ( 0.452 0.000 8.898) 8.909 19.803 ( 3.295 0.000 -10.795) 11.287 19.940 ( 4.385 0.000 11.332) 12.151 20.196 ( 11.302 0.000 -11.137) 15.867 21.425 ( -1.289 -0.000 3.605) 3.829 21.497 ( -1.202 -0.000 -2.839) 3.083 21.790 ( -2.781 -0.000 3.562) 4.519 21.884 ( -5.784 -0.000 -4.340) 7.231 22.098 ( -16.538 -0.000 5.914) 17.564 22.275 ( -14.447 -0.000 -10.430) 17.819 23.885 ( -1.664 -0.000 13.358) 13.461 24.157 ( 6.230 0.000 -11.707) 13.261 25.354 ( 1.331 0.000 1.633) 2.107 25.387 ( 1.709 0.000 -1.409) 2.214 25.723 ( 4.861 0.000 3.167) 5.802 25.766 ( 5.259 0.000 -0.672) 5.301 ======================= Grid point 168 (61/63) ======================= q-point: (-0.50 0.38 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.905 ( -0.842 2.875 2.791) 4.094 1.954 ( -2.893 0.536 -1.409) 3.262 2.167 ( -3.928 9.262 13.116) 16.530 2.185 ( -4.555 4.724 8.015) 10.359 2.277 ( -4.177 0.728 -1.169) 4.398 2.406 ( -7.560 4.347 -3.312) 9.328 2.468 ( -6.571 -3.666 5.380) 9.250 2.715 ( 0.284 -1.500 -9.797) 9.916 2.896 ( 5.135 -0.771 -2.214) 5.645 2.921 ( 3.552 -2.189 -5.050) 6.551 3.422 ( 5.476 1.084 11.568) 12.844 3.630 ( 2.252 2.832 -6.684) 7.600 3.846 ( -12.822 7.252 2.910) 15.016 3.875 ( -8.864 8.041 5.069) 12.997 3.959 ( 2.301 0.948 3.790) 4.534 4.143 ( 9.578 -1.022 -6.968) 11.889 4.395 ( -13.589 0.019 8.941) 16.267 4.522 ( -5.305 2.376 0.887) 5.880 4.679 ( 3.252 -10.857 -2.681) 11.647 4.687 ( -1.075 3.717 -8.746) 9.564 5.250 ( 1.943 5.504 9.174) 10.874 5.422 ( -2.872 8.549 -3.279) 9.596 5.618 ( -5.853 -8.431 -0.640) 10.284 5.738 ( 0.321 -2.650 -14.013) 14.265 6.307 ( 3.977 3.004 3.083) 5.860 6.384 ( 0.968 0.402 -3.564) 3.715 6.459 ( -4.723 -7.230 2.511) 8.994 6.533 ( -3.975 -10.632 -2.370) 11.596 6.692 ( 0.451 -3.729 4.972) 6.231 6.845 ( 2.499 -2.728 -6.818) 7.757 7.015 ( -5.024 2.365 4.683) 7.264 7.119 ( -4.207 -4.635 7.539) 9.799 7.203 ( -7.150 2.092 -8.724) 11.472 7.304 ( -7.118 -2.321 -5.119) 9.069 7.853 ( -1.264 0.254 3.175) 3.427 7.892 ( -4.934 -0.038 0.036) 4.934 8.102 ( 7.114 -0.083 4.486) 8.411 8.216 ( 8.546 0.721 -5.874) 10.395 8.431 ( -1.330 0.662 1.953) 2.454 8.564 ( -5.245 1.096 -9.050) 10.518 8.952 ( -2.446 2.068 4.073) 5.182 9.092 ( -0.761 4.161 -7.017) 8.194 9.255 ( 1.765 3.252 1.260) 3.908 9.288 ( 3.480 2.965 -0.444) 4.593 9.443 ( 3.000 1.597 9.156) 9.766 9.646 ( -2.780 0.035 -7.972) 8.443 9.659 ( -1.641 1.322 10.436) 10.646 9.890 ( 11.072 -0.561 -2.155) 11.293 10.019 ( 9.709 -2.759 -1.710) 10.237 10.075 ( 6.091 -2.474 -11.086) 12.889 10.768 ( 0.749 -1.020 3.612) 3.827 10.824 ( -0.204 -0.347 -1.391) 1.448 10.930 ( -0.665 -2.242 6.644) 7.043 10.996 ( 0.162 -0.659 1.331) 1.493 11.371 ( 3.094 -0.208 1.734) 3.553 11.413 ( 2.378 -0.426 -2.447) 3.438 11.570 ( -3.884 -0.182 2.555) 4.653 11.628 ( -4.270 0.272 -2.102) 4.767 12.266 ( 9.863 2.582 13.637) 17.026 12.479 ( 14.325 4.116 -5.607) 15.924 12.678 ( -6.113 1.050 3.337) 7.044 12.755 ( -4.342 1.013 -3.312) 5.555 19.587 ( 0.075 0.330 10.080) 10.085 19.826 ( 1.383 4.589 -9.245) 10.414 20.057 ( 5.556 -4.924 12.756) 14.760 20.412 ( 11.961 0.746 -16.155) 20.115 21.427 ( -0.562 -3.165 3.817) 4.990 21.505 ( -0.201 -3.606 -3.068) 4.739 21.683 ( -8.512 0.292 -1.237) 8.607 21.725 ( -11.400 -1.135 -3.689) 12.036 21.893 ( -5.183 -0.474 6.629) 8.428 22.061 ( -7.285 0.053 -8.645) 11.305 23.845 ( -1.769 0.606 18.978) 19.070 24.232 ( 2.413 0.462 -16.823) 17.002 25.383 ( 1.865 0.894 2.269) 3.071 25.418 ( 1.706 0.829 -0.865) 2.085 25.798 ( 3.157 0.502 3.521) 4.756 25.846 ( 3.417 0.613 -0.649) 3.531 ======================= Grid point 169 (62/63) ======================= q-point: (-0.38 0.38 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.809 ( -0.000 9.166 5.137) 10.507 1.893 ( -0.000 1.782 -2.354) 2.952 2.008 ( -0.000 14.052 17.426) 22.386 2.143 ( -0.000 2.089 1.967) 2.869 2.214 ( -0.000 2.610 -4.284) 5.016 2.252 ( -0.000 10.665 -8.153) 13.424 2.457 ( 0.000 -3.943 11.855) 12.494 2.752 ( 0.000 -3.122 -8.244) 8.815 2.943 ( -0.000 0.764 -0.237) 0.800 2.980 ( 0.000 -3.156 -5.901) 6.692 3.481 ( -0.000 11.832 10.011) 15.499 3.564 ( 0.000 -2.215 2.396) 3.262 3.628 ( -0.000 4.734 -2.692) 5.446 3.666 ( -0.000 12.060 -5.668) 13.326 3.997 ( -0.000 1.764 14.692) 14.797 4.234 ( -0.000 6.676 3.746) 7.656 4.312 ( -0.000 5.186 -2.453) 5.737 4.340 ( -0.000 4.476 -12.643) 13.412 4.670 ( 0.000 -1.659 5.777) 6.010 4.850 ( 0.000 -13.582 -7.483) 15.507 5.175 ( -0.000 8.713 5.913) 10.529 5.301 ( -0.000 6.247 -2.891) 6.884 5.664 ( 0.000 -8.883 1.536) 9.015 5.786 ( 0.000 -4.735 -10.577) 11.588 6.405 ( 0.000 -3.238 4.827) 5.813 6.408 ( 0.000 -5.958 4.682) 7.578 6.493 ( 0.000 -7.419 -3.234) 8.094 6.498 ( 0.000 -2.680 -4.145) 4.936 6.828 ( 0.000 -13.347 4.664) 14.138 6.889 ( -0.000 4.529 6.841) 8.205 6.997 ( 0.000 -11.316 -10.640) 15.532 7.074 ( -0.000 5.300 -8.853) 10.319 7.132 ( 0.000 -5.978 6.200) 8.612 7.261 ( 0.000 -3.027 -4.863) 5.728 7.828 ( -0.000 0.082 1.647) 1.649 7.846 ( 0.000 -0.292 0.548) 0.621 8.178 ( -0.000 0.958 6.007) 6.083 8.319 ( -0.000 2.875 -6.199) 6.833 8.396 ( -0.000 1.601 0.176) 1.611 8.469 ( -0.000 0.815 -6.463) 6.514 8.897 ( -0.000 4.385 4.586) 6.344 9.023 ( -0.000 8.471 -5.245) 9.963 9.251 ( -0.000 0.596 -1.698) 1.800 9.284 ( -0.000 8.666 -4.038) 9.561 9.405 ( 0.000 -1.719 9.486) 9.640 9.607 ( 0.000 -0.915 -8.864) 8.911 9.676 ( -0.000 2.405 14.458) 14.657 9.985 ( -0.000 4.721 -6.331) 7.898 10.151 ( 0.000 -4.973 -1.191) 5.114 10.166 ( 0.000 -3.847 -7.397) 8.337 10.785 ( 0.000 -1.254 2.854) 3.117 10.830 ( 0.000 -1.225 -1.271) 1.765 10.959 ( 0.000 -4.297 5.916) 7.312 11.010 ( 0.000 -1.631 1.788) 2.420 11.424 ( 0.000 -1.747 -0.071) 1.749 11.452 ( 0.000 -1.512 -2.346) 2.791 11.508 ( -0.000 1.515 4.179) 4.445 11.570 ( -0.000 1.814 -1.510) 2.361 12.326 ( -0.000 5.916 15.191) 16.302 12.567 ( -0.000 8.257 -6.515) 10.518 12.597 ( -0.000 1.635 3.588) 3.943 12.687 ( -0.000 1.740 -4.340) 4.676 19.579 ( -0.000 1.153 9.533) 9.603 19.779 ( -0.000 6.281 -5.421) 8.297 20.196 ( 0.000 -8.668 10.105) 13.313 20.557 ( 0.000 -1.203 -18.884) 18.922 21.420 ( 0.000 -0.792 5.266) 5.325 21.526 ( 0.000 -0.361 -3.843) 3.860 21.584 ( 0.000 -4.656 1.393) 4.860 21.667 ( 0.000 -8.338 -6.187) 10.383 21.847 ( -0.000 0.654 5.644) 5.682 21.993 ( -0.000 1.398 -6.927) 7.067 23.821 ( -0.000 0.775 21.018) 21.032 24.247 ( -0.000 0.807 -18.583) 18.601 25.390 ( -0.000 1.706 2.327) 2.885 25.424 ( -0.000 1.488 -0.685) 1.638 25.820 ( -0.000 1.127 3.570) 3.744 25.870 ( -0.000 1.187 -0.758) 1.409 ======================= Grid point 177 (63/63) ======================= q-point: ( 0.50 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.896 ( 0.000 -0.000 0.673) 0.673 1.907 ( -0.000 0.000 -0.234) 0.234 2.181 ( -0.000 0.000 2.624) 2.624 2.202 ( -0.000 0.000 25.498) 25.498 2.244 ( -0.000 0.000 -2.921) 2.921 2.331 ( -0.000 0.000 0.033) 0.033 2.393 ( -0.000 0.000 0.237) 0.237 2.706 ( -0.000 0.000 -14.938) 14.938 2.949 ( -0.000 0.000 -2.696) 2.696 2.951 ( -0.000 0.000 -2.664) 2.664 3.525 ( -0.000 0.000 6.026) 6.026 3.623 ( -0.000 0.000 12.780) 12.780 3.666 ( -0.000 0.000 -6.182) 6.182 3.788 ( -0.000 0.000 -2.798) 2.798 4.021 ( -0.000 0.000 18.602) 18.602 4.308 ( -0.000 0.000 2.403) 2.403 4.361 ( -0.000 0.000 -3.463) 3.463 4.421 ( -0.000 0.000 -14.677) 14.677 4.662 ( -0.000 0.000 1.287) 1.287 4.688 ( -0.000 0.000 -3.773) 3.773 5.313 ( -0.000 0.000 12.065) 12.065 5.438 ( -0.000 0.000 3.832) 3.832 5.473 ( 0.000 -0.000 -5.378) 5.378 5.736 ( -0.000 0.000 -18.666) 18.666 6.337 ( -0.000 0.000 1.557) 1.557 6.393 ( 0.000 -0.000 1.764) 1.764 6.405 ( -0.000 0.000 -3.854) 3.854 6.432 ( -0.000 0.000 -1.073) 1.073 6.691 ( -0.000 0.000 4.652) 4.652 6.879 ( -0.000 0.000 -10.758) 10.758 6.975 ( 0.000 -0.000 4.707) 4.707 7.035 ( -0.000 0.000 11.872) 11.872 7.151 ( -0.000 0.000 -11.101) 11.101 7.208 ( -0.000 0.000 -3.553) 3.553 7.835 ( -0.000 0.000 1.554) 1.554 7.839 ( 0.000 -0.000 1.300) 1.300 8.187 ( -0.000 0.000 7.287) 7.287 8.350 ( -0.000 0.000 -6.990) 6.990 8.412 ( -0.000 0.000 -0.259) 0.259 8.477 ( -0.000 0.000 -6.247) 6.247 8.931 ( -0.000 0.000 3.936) 3.936 9.095 ( -0.000 0.000 -9.994) 9.994 9.284 ( -0.000 0.000 3.785) 3.785 9.386 ( -0.000 0.000 9.605) 9.605 9.395 ( -0.000 0.000 -6.260) 6.260 9.596 ( -0.000 0.000 -9.480) 9.480 9.692 ( -0.000 0.000 19.210) 19.210 10.002 ( -0.000 0.000 3.607) 3.607 10.109 ( -0.000 0.000 -4.106) 4.106 10.137 ( -0.000 0.000 -17.733) 17.733 10.771 ( -0.000 0.000 3.051) 3.051 10.819 ( -0.000 0.000 -1.353) 1.353 10.911 ( -0.000 0.000 7.237) 7.237 10.993 ( -0.000 0.000 0.326) 0.326 11.407 ( -0.000 0.000 -0.080) 0.080 11.437 ( -0.000 0.000 -2.509) 2.509 11.524 ( -0.000 0.000 4.521) 4.521 11.588 ( -0.000 0.000 -1.481) 1.481 12.386 ( -0.000 0.000 16.929) 16.929 12.614 ( -0.000 0.000 3.520) 3.520 12.650 ( -0.000 0.000 -6.915) 6.915 12.705 ( -0.000 0.000 -4.427) 4.427 19.591 ( -0.000 0.000 10.981) 10.981 19.871 ( -0.000 0.000 -14.087) 14.087 20.077 ( -0.000 0.000 19.953) 19.953 20.542 ( -0.000 0.000 -20.429) 20.429 21.412 ( -0.000 0.000 5.342) 5.342 21.522 ( -0.000 0.000 -4.206) 4.206 21.556 ( -0.000 0.000 -1.578) 1.578 21.567 ( -0.000 0.000 -4.851) 4.851 21.854 ( -0.000 0.000 6.151) 6.151 22.007 ( -0.000 0.000 -7.141) 7.141 23.829 ( -0.000 0.000 20.918) 20.918 24.254 ( -0.000 0.000 -18.569) 18.569 25.408 ( -0.000 0.000 2.458) 2.458 25.439 ( -0.000 0.000 -0.431) 0.431 25.831 ( -0.000 0.000 3.683) 3.683 25.882 ( -0.000 0.000 -0.666) 0.666 =================== 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 3/24960 10.0 1903.182 1489.731 1625.647 0.000 0.000 -0.000 3/24960 20.0 337.954 249.450 274.789 0.000 0.000 -0.000 3/24960 30.0 133.911 93.576 105.378 0.000 0.000 -0.000 3/24960 40.0 72.706 50.227 56.933 0.000 0.000 -0.000 3/24960 50.0 46.438 32.054 36.296 0.000 0.000 -0.000 3/24960 60.0 32.743 22.625 25.505 0.000 0.000 -0.000 3/24960 70.0 24.693 17.081 19.143 0.000 0.000 -0.000 3/24960 80.0 19.557 13.538 15.081 0.000 0.000 -0.000 3/24960 90.0 16.075 11.131 12.329 0.000 0.000 -0.000 3/24960 100.0 13.597 9.416 10.375 0.000 0.000 -0.000 3/24960 110.0 11.763 8.144 8.934 0.000 0.000 -0.000 3/24960 120.0 10.362 7.171 7.837 0.000 0.000 -0.000 3/24960 130.0 9.262 6.405 6.977 0.000 0.000 -0.000 3/24960 140.0 8.377 5.789 6.289 0.000 0.000 -0.000 3/24960 150.0 7.652 5.283 5.726 0.000 0.000 -0.000 3/24960 160.0 7.047 4.861 5.259 0.000 0.000 -0.000 3/24960 170.0 6.536 4.504 4.865 0.000 0.000 -0.000 3/24960 180.0 6.097 4.197 4.528 0.000 0.000 -0.000 3/24960 190.0 5.718 3.931 4.237 0.000 0.000 -0.000 3/24960 200.0 5.386 3.699 3.983 0.000 0.000 -0.000 3/24960 210.0 5.093 3.493 3.760 0.000 0.000 -0.000 3/24960 220.0 4.832 3.311 3.562 0.000 0.000 -0.000 3/24960 230.0 4.599 3.147 3.385 0.000 0.000 -0.000 3/24960 240.0 4.389 3.000 3.226 0.000 0.000 -0.000 3/24960 250.0 4.198 2.866 3.082 0.000 0.000 -0.000 3/24960 260.0 4.025 2.745 2.951 0.000 0.000 -0.000 3/24960 270.0 3.866 2.633 2.831 0.000 0.000 -0.000 3/24960 280.0 3.720 2.531 2.722 0.000 0.000 -0.000 3/24960 290.0 3.585 2.437 2.621 0.000 0.000 -0.000 3/24960 300.0 3.461 2.350 2.528 0.000 0.000 -0.000 3/24960 310.0 3.345 2.269 2.441 0.000 0.000 -0.000 3/24960 320.0 3.238 2.194 2.361 0.000 0.000 -0.000 3/24960 330.0 3.137 2.124 2.286 0.000 0.000 -0.000 3/24960 340.0 3.043 2.058 2.216 0.000 0.000 -0.000 3/24960 350.0 2.954 1.996 2.150 0.000 0.000 -0.000 3/24960 360.0 2.871 1.938 2.088 0.000 0.000 -0.000 3/24960 370.0 2.792 1.884 2.030 0.000 0.000 -0.000 3/24960 380.0 2.718 1.832 1.975 0.000 0.000 -0.000 3/24960 390.0 2.648 1.784 1.923 0.000 0.000 -0.000 3/24960 400.0 2.582 1.738 1.874 0.000 0.000 -0.000 3/24960 410.0 2.518 1.694 1.828 0.000 0.000 -0.000 3/24960 420.0 2.458 1.653 1.783 0.000 0.000 -0.000 3/24960 430.0 2.401 1.613 1.741 0.000 0.000 -0.000 3/24960 440.0 2.347 1.576 1.701 0.000 0.000 -0.000 3/24960 450.0 2.295 1.540 1.663 0.000 0.000 -0.000 3/24960 460.0 2.245 1.506 1.626 0.000 0.000 -0.000 3/24960 470.0 2.198 1.473 1.591 0.000 0.000 -0.000 3/24960 480.0 2.152 1.442 1.558 0.000 0.000 -0.000 3/24960 490.0 2.108 1.412 1.526 0.000 0.000 -0.000 3/24960 500.0 2.066 1.383 1.495 0.000 0.000 -0.000 3/24960 510.0 2.026 1.355 1.466 0.000 0.000 -0.000 3/24960 520.0 1.988 1.329 1.438 0.000 0.000 -0.000 3/24960 530.0 1.950 1.304 1.410 0.000 0.000 -0.000 3/24960 540.0 1.915 1.279 1.384 0.000 0.000 -0.000 3/24960 550.0 1.880 1.256 1.359 0.000 0.000 -0.000 3/24960 560.0 1.847 1.233 1.335 0.000 0.000 -0.000 3/24960 570.0 1.815 1.211 1.311 0.000 0.000 -0.000 3/24960 580.0 1.784 1.190 1.289 0.000 0.000 -0.000 3/24960 590.0 1.754 1.170 1.267 0.000 0.000 -0.000 3/24960 600.0 1.725 1.150 1.246 0.000 0.000 -0.000 3/24960 610.0 1.697 1.131 1.225 0.000 0.000 -0.000 3/24960 620.0 1.670 1.112 1.205 0.000 0.000 -0.000 3/24960 630.0 1.643 1.095 1.186 0.000 0.000 -0.000 3/24960 640.0 1.618 1.077 1.168 0.000 0.000 -0.000 3/24960 650.0 1.593 1.061 1.150 0.000 0.000 -0.000 3/24960 660.0 1.569 1.045 1.132 0.000 0.000 -0.000 3/24960 670.0 1.546 1.029 1.116 0.000 0.000 -0.000 3/24960 680.0 1.524 1.014 1.099 0.000 0.000 -0.000 3/24960 690.0 1.502 0.999 1.083 0.000 0.000 -0.000 3/24960 700.0 1.481 0.985 1.068 0.000 0.000 -0.000 3/24960 710.0 1.460 0.971 1.053 0.000 0.000 -0.000 3/24960 720.0 1.440 0.957 1.038 0.000 0.000 -0.000 3/24960 730.0 1.420 0.944 1.024 0.000 0.000 -0.000 3/24960 740.0 1.401 0.931 1.010 0.000 0.000 -0.000 3/24960 750.0 1.383 0.919 0.997 0.000 0.000 -0.000 3/24960 760.0 1.365 0.906 0.984 0.000 0.000 -0.000 3/24960 770.0 1.347 0.895 0.971 0.000 0.000 -0.000 3/24960 780.0 1.330 0.883 0.959 0.000 0.000 -0.000 3/24960 790.0 1.313 0.872 0.947 0.000 0.000 -0.000 3/24960 800.0 1.297 0.861 0.935 0.000 0.000 -0.000 3/24960 810.0 1.281 0.850 0.923 0.000 0.000 -0.000 3/24960 820.0 1.266 0.840 0.912 0.000 0.000 -0.000 3/24960 830.0 1.251 0.830 0.901 0.000 0.000 -0.000 3/24960 840.0 1.236 0.820 0.890 0.000 0.000 -0.000 3/24960 850.0 1.221 0.810 0.880 0.000 0.000 -0.000 3/24960 860.0 1.207 0.801 0.870 0.000 0.000 -0.000 3/24960 870.0 1.194 0.791 0.860 0.000 0.000 -0.000 3/24960 880.0 1.180 0.782 0.850 0.000 0.000 -0.000 3/24960 890.0 1.167 0.774 0.840 0.000 0.000 -0.000 3/24960 900.0 1.154 0.765 0.831 0.000 0.000 -0.000 3/24960 910.0 1.142 0.757 0.822 0.000 0.000 -0.000 3/24960 920.0 1.129 0.748 0.813 0.000 0.000 -0.000 3/24960 930.0 1.117 0.740 0.804 0.000 0.000 -0.000 3/24960 940.0 1.105 0.732 0.796 0.000 0.000 -0.000 3/24960 950.0 1.094 0.725 0.788 0.000 0.000 -0.000 3/24960 960.0 1.082 0.717 0.779 0.000 0.000 -0.000 3/24960 970.0 1.071 0.710 0.771 0.000 0.000 -0.000 3/24960 980.0 1.061 0.702 0.764 0.000 0.000 -0.000 3/24960 990.0 1.050 0.695 0.756 0.000 0.000 -0.000 3/24960 1000.0 1.039 0.688 0.748 0.000 0.000 -0.000 3/24960 Thermal conductivity related properties were written into "kappa-m885.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 01:35:48]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|