----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 19:30:34]------------------------- 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 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.841506399999999 0.000000000000000 0.000000000000000 b 0.000000000000000 5.975074730000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.453540830000001 Atomic positions (fractional): *1 O 0.19659264777015 0.95387269491324 0.64697799714298 15.999 2 O 0.80340735222985 0.45387269491324 0.35302200285702 15.999 3 O 0.69659264777015 0.54612730508676 0.85302200285702 15.999 4 O 0.30340735222985 0.04612730508676 0.14697799714298 15.999 5 O 0.80340735222985 0.04612730508676 0.35302200285702 15.999 6 O 0.19659264777015 0.54612730508676 0.64697799714298 15.999 7 O 0.30340735222985 0.45387269491324 0.14697799714298 15.999 8 O 0.69659264777015 0.95387269491324 0.85302200285702 15.999 *9 O 0.79837001481696 0.25000000000000 0.55406526711109 15.999 10 O 0.20162998518304 0.75000000000000 0.44593473288891 15.999 11 O 0.29837001481696 0.25000000000000 0.94593473288891 15.999 12 O 0.70162998518304 0.75000000000000 0.05406526711109 15.999 *13 O 0.95267575370783 0.75000000000000 0.91459622082345 15.999 14 O 0.04732424629217 0.25000000000000 0.08540377917655 15.999 15 O 0.45267575370783 0.75000000000000 0.58540377917655 15.999 16 O 0.54732424629217 0.25000000000000 0.41459622082345 15.999 *17 S 0.73660937503716 0.25000000000000 0.41867844540652 32.065 18 S 0.26339062496284 0.75000000000000 0.58132155459348 32.065 19 S 0.23660937503716 0.25000000000000 0.08132155459348 32.065 20 S 0.76339062496284 0.75000000000000 0.91867844540652 32.065 *21 Rb 0.51172908588220 0.75000000000000 0.30024690528989 85.468 22 Rb 0.48827091411780 0.25000000000000 0.69975309471011 85.468 23 Rb 0.01172908588220 0.75000000000000 0.19975309471011 85.468 24 Rb 0.98827091411780 0.25000000000000 0.80024690528989 85.468 *25 Rb 0.17227617217399 0.25000000000000 0.40966707534176 85.468 26 Rb 0.82772382782601 0.75000000000000 0.59033292465824 85.468 27 Rb 0.67227617217399 0.25000000000000 0.09033292465824 85.468 28 Rb 0.32772382782601 0.75000000000000 0.90966707534176 85.468 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.841506399999999 0.000000000000000 0.000000000000000 b 0.000000000000000 5.975074730000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.453540830000001 Atomic positions (fractional): *1 O 0.19659264777015 0.95387269491324 0.64697799714298 15.999 > 1 2 O 0.80340735222985 0.45387269491324 0.35302200285702 15.999 > 2 3 O 0.69659264777015 0.54612730508676 0.85302200285702 15.999 > 3 4 O 0.30340735222985 0.04612730508676 0.14697799714298 15.999 > 4 5 O 0.80340735222985 0.04612730508676 0.35302200285702 15.999 > 5 6 O 0.19659264777015 0.54612730508676 0.64697799714298 15.999 > 6 7 O 0.30340735222985 0.45387269491324 0.14697799714298 15.999 > 7 8 O 0.69659264777015 0.95387269491324 0.85302200285702 15.999 > 8 *9 O 0.79837001481696 0.25000000000000 0.55406526711109 15.999 > 9 10 O 0.20162998518304 0.75000000000000 0.44593473288891 15.999 > 10 11 O 0.29837001481696 0.25000000000000 0.94593473288891 15.999 > 11 12 O 0.70162998518304 0.75000000000000 0.05406526711109 15.999 > 12 *13 O 0.95267575370783 0.75000000000000 0.91459622082345 15.999 > 13 14 O 0.04732424629217 0.25000000000000 0.08540377917655 15.999 > 14 15 O 0.45267575370783 0.75000000000000 0.58540377917655 15.999 > 15 16 O 0.54732424629217 0.25000000000000 0.41459622082345 15.999 > 16 *17 S 0.73660937503716 0.25000000000000 0.41867844540652 32.065 > 17 18 S 0.26339062496284 0.75000000000000 0.58132155459348 32.065 > 18 19 S 0.23660937503716 0.25000000000000 0.08132155459348 32.065 > 19 20 S 0.76339062496284 0.75000000000000 0.91867844540652 32.065 > 20 *21 Rb 0.51172908588220 0.75000000000000 0.30024690528989 85.468 > 21 22 Rb 0.48827091411780 0.25000000000000 0.69975309471011 85.468 > 22 23 Rb 0.01172908588220 0.75000000000000 0.19975309471011 85.468 > 23 24 Rb 0.98827091411780 0.25000000000000 0.80024690528989 85.468 > 24 *25 Rb 0.17227617217399 0.25000000000000 0.40966707534176 85.468 > 25 26 Rb 0.82772382782601 0.75000000000000 0.59033292465824 85.468 > 26 27 Rb 0.67227617217399 0.25000000000000 0.09033292465824 85.468 > 27 28 Rb 0.32772382782601 0.75000000000000 0.90966707534176 85.468 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.683012799999998 0.000000000000000 0.000000000000000 b 0.000000000000000 11.950149460000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.453540830000001 Atomic positions (fractional): *1 O 0.09829632388507 0.47693634745662 0.64697799714298 15.999 > 1 2 O 0.59829632388507 0.47693634745662 0.64697799714298 15.999 > 1 3 O 0.09829632388507 0.97693634745662 0.64697799714298 15.999 > 1 4 O 0.59829632388507 0.97693634745662 0.64697799714298 15.999 > 1 5 O 0.40170367611493 0.22693634745662 0.35302200285702 15.999 > 2 6 O 0.90170367611493 0.22693634745662 0.35302200285702 15.999 > 2 7 O 0.40170367611493 0.72693634745662 0.35302200285702 15.999 > 2 8 O 0.90170367611493 0.72693634745662 0.35302200285702 15.999 > 2 9 O 0.34829632388507 0.27306365254338 0.85302200285702 15.999 > 3 10 O 0.84829632388507 0.27306365254338 0.85302200285702 15.999 > 3 11 O 0.34829632388507 0.77306365254338 0.85302200285702 15.999 > 3 12 O 0.84829632388507 0.77306365254338 0.85302200285702 15.999 > 3 13 O 0.15170367611493 0.02306365254338 0.14697799714298 15.999 > 4 14 O 0.65170367611493 0.02306365254338 0.14697799714298 15.999 > 4 15 O 0.15170367611493 0.52306365254338 0.14697799714298 15.999 > 4 16 O 0.65170367611493 0.52306365254338 0.14697799714298 15.999 > 4 17 O 0.40170367611493 0.02306365254338 0.35302200285702 15.999 > 5 18 O 0.90170367611493 0.02306365254338 0.35302200285702 15.999 > 5 19 O 0.40170367611493 0.52306365254338 0.35302200285702 15.999 > 5 20 O 0.90170367611493 0.52306365254338 0.35302200285702 15.999 > 5 21 O 0.09829632388507 0.27306365254338 0.64697799714298 15.999 > 6 22 O 0.59829632388507 0.27306365254338 0.64697799714298 15.999 > 6 23 O 0.09829632388507 0.77306365254338 0.64697799714298 15.999 > 6 24 O 0.59829632388507 0.77306365254338 0.64697799714298 15.999 > 6 25 O 0.15170367611493 0.22693634745662 0.14697799714298 15.999 > 7 26 O 0.65170367611493 0.22693634745662 0.14697799714298 15.999 > 7 27 O 0.15170367611493 0.72693634745662 0.14697799714298 15.999 > 7 28 O 0.65170367611493 0.72693634745662 0.14697799714298 15.999 > 7 29 O 0.34829632388507 0.47693634745662 0.85302200285702 15.999 > 8 30 O 0.84829632388507 0.47693634745662 0.85302200285702 15.999 > 8 31 O 0.34829632388507 0.97693634745662 0.85302200285702 15.999 > 8 32 O 0.84829632388507 0.97693634745662 0.85302200285702 15.999 > 8 *33 O 0.39918500740848 0.12500000000000 0.55406526711109 15.999 > 9 34 O 0.89918500740848 0.12500000000000 0.55406526711109 15.999 > 9 35 O 0.39918500740848 0.62500000000000 0.55406526711109 15.999 > 9 36 O 0.89918500740848 0.62500000000000 0.55406526711109 15.999 > 9 37 O 0.10081499259152 0.37500000000000 0.44593473288891 15.999 > 10 38 O 0.60081499259152 0.37500000000000 0.44593473288891 15.999 > 10 39 O 0.10081499259152 0.87500000000000 0.44593473288891 15.999 > 10 40 O 0.60081499259152 0.87500000000000 0.44593473288891 15.999 > 10 41 O 0.14918500740848 0.12500000000000 0.94593473288891 15.999 > 11 42 O 0.64918500740848 0.12500000000000 0.94593473288891 15.999 > 11 43 O 0.14918500740848 0.62500000000000 0.94593473288891 15.999 > 11 44 O 0.64918500740848 0.62500000000000 0.94593473288891 15.999 > 11 45 O 0.35081499259152 0.37500000000000 0.05406526711109 15.999 > 12 46 O 0.85081499259152 0.37500000000000 0.05406526711109 15.999 > 12 47 O 0.35081499259152 0.87500000000000 0.05406526711109 15.999 > 12 48 O 0.85081499259152 0.87500000000000 0.05406526711109 15.999 > 12 *49 O 0.47633787685392 0.37500000000000 0.91459622082345 15.999 > 13 50 O 0.97633787685392 0.37500000000000 0.91459622082345 15.999 > 13 51 O 0.47633787685392 0.87500000000000 0.91459622082345 15.999 > 13 52 O 0.97633787685392 0.87500000000000 0.91459622082345 15.999 > 13 53 O 0.02366212314608 0.12500000000000 0.08540377917655 15.999 > 14 54 O 0.52366212314608 0.12500000000000 0.08540377917655 15.999 > 14 55 O 0.02366212314608 0.62500000000000 0.08540377917655 15.999 > 14 56 O 0.52366212314608 0.62500000000000 0.08540377917655 15.999 > 14 57 O 0.22633787685392 0.37500000000000 0.58540377917655 15.999 > 15 58 O 0.72633787685392 0.37500000000000 0.58540377917655 15.999 > 15 59 O 0.22633787685392 0.87500000000000 0.58540377917655 15.999 > 15 60 O 0.72633787685392 0.87500000000000 0.58540377917655 15.999 > 15 61 O 0.27366212314608 0.12500000000000 0.41459622082345 15.999 > 16 62 O 0.77366212314608 0.12500000000000 0.41459622082345 15.999 > 16 63 O 0.27366212314608 0.62500000000000 0.41459622082345 15.999 > 16 64 O 0.77366212314608 0.62500000000000 0.41459622082345 15.999 > 16 *65 S 0.36830468751858 0.12500000000000 0.41867844540652 32.065 > 17 66 S 0.86830468751858 0.12500000000000 0.41867844540652 32.065 > 17 67 S 0.36830468751858 0.62500000000000 0.41867844540652 32.065 > 17 68 S 0.86830468751858 0.62500000000000 0.41867844540652 32.065 > 17 69 S 0.13169531248142 0.37500000000000 0.58132155459348 32.065 > 18 70 S 0.63169531248142 0.37500000000000 0.58132155459348 32.065 > 18 71 S 0.13169531248142 0.87500000000000 0.58132155459348 32.065 > 18 72 S 0.63169531248142 0.87500000000000 0.58132155459348 32.065 > 18 73 S 0.11830468751858 0.12500000000000 0.08132155459348 32.065 > 19 74 S 0.61830468751858 0.12500000000000 0.08132155459348 32.065 > 19 75 S 0.11830468751858 0.62500000000000 0.08132155459348 32.065 > 19 76 S 0.61830468751858 0.62500000000000 0.08132155459348 32.065 > 19 77 S 0.38169531248142 0.37500000000000 0.91867844540652 32.065 > 20 78 S 0.88169531248142 0.37500000000000 0.91867844540652 32.065 > 20 79 S 0.38169531248142 0.87500000000000 0.91867844540652 32.065 > 20 80 S 0.88169531248142 0.87500000000000 0.91867844540652 32.065 > 20 *81 Rb 0.25586454294110 0.37500000000000 0.30024690528989 85.468 > 21 82 Rb 0.75586454294110 0.37500000000000 0.30024690528989 85.468 > 21 83 Rb 0.25586454294110 0.87500000000000 0.30024690528989 85.468 > 21 84 Rb 0.75586454294110 0.87500000000000 0.30024690528989 85.468 > 21 85 Rb 0.24413545705890 0.12500000000000 0.69975309471011 85.468 > 22 86 Rb 0.74413545705890 0.12500000000000 0.69975309471011 85.468 > 22 87 Rb 0.24413545705890 0.62500000000000 0.69975309471011 85.468 > 22 88 Rb 0.74413545705890 0.62500000000000 0.69975309471011 85.468 > 22 89 Rb 0.00586454294110 0.37500000000000 0.19975309471011 85.468 > 23 90 Rb 0.50586454294110 0.37500000000000 0.19975309471011 85.468 > 23 91 Rb 0.00586454294110 0.87500000000000 0.19975309471011 85.468 > 23 92 Rb 0.50586454294110 0.87500000000000 0.19975309471011 85.468 > 23 93 Rb 0.49413545705890 0.12500000000000 0.80024690528989 85.468 > 24 94 Rb 0.99413545705890 0.12500000000000 0.80024690528989 85.468 > 24 95 Rb 0.49413545705890 0.62500000000000 0.80024690528989 85.468 > 24 96 Rb 0.99413545705890 0.62500000000000 0.80024690528989 85.468 > 24 *97 Rb 0.08613808608699 0.12500000000000 0.40966707534176 85.468 > 25 98 Rb 0.58613808608699 0.12500000000000 0.40966707534176 85.468 > 25 99 Rb 0.08613808608699 0.62500000000000 0.40966707534176 85.468 > 25 100 Rb 0.58613808608699 0.62500000000000 0.40966707534176 85.468 > 25 101 Rb 0.41386191391301 0.37500000000000 0.59033292465824 85.468 > 26 102 Rb 0.91386191391301 0.37500000000000 0.59033292465824 85.468 > 26 103 Rb 0.41386191391301 0.87500000000000 0.59033292465824 85.468 > 26 104 Rb 0.91386191391301 0.87500000000000 0.59033292465824 85.468 > 26 105 Rb 0.33613808608699 0.12500000000000 0.09033292465824 85.468 > 27 106 Rb 0.83613808608699 0.12500000000000 0.09033292465824 85.468 > 27 107 Rb 0.33613808608699 0.62500000000000 0.09033292465824 85.468 > 27 108 Rb 0.83613808608699 0.62500000000000 0.09033292465824 85.468 > 27 109 Rb 0.16386191391301 0.37500000000000 0.90966707534176 85.468 > 28 110 Rb 0.66386191391301 0.37500000000000 0.90966707534176 85.468 > 28 111 Rb 0.16386191391301 0.87500000000000 0.90966707534176 85.468 > 28 112 Rb 0.66386191391301 0.87500000000000 0.90966707534176 85.468 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.4326031 0.0000000 0.0000000 0.0000000 2.4350770 0.0000000 0.0000000 0.0000000 2.4274326 -------------------------- Born effective charges -------------------------- 1 O -1.1916401 0.2964901 0.1729391 0.3179838 -1.8383575 -0.4453949 0.1459526 -0.4242571 -1.2744641 2 O -1.1916401 -0.2964901 0.1729391 -0.3179838 -1.8383575 0.4453949 0.1459526 0.4242571 -1.2744641 3 O -1.1916401 -0.2964901 -0.1729391 -0.3179838 -1.8383575 -0.4453949 -0.1459526 -0.4242571 -1.2744641 4 O -1.1916401 0.2964901 -0.1729391 0.3179838 -1.8383575 0.4453949 -0.1459526 0.4242571 -1.2744641 5 O -1.1916401 0.2964901 0.1729391 0.3179838 -1.8383575 -0.4453949 0.1459526 -0.4242571 -1.2744641 6 O -1.1916401 -0.2964901 0.1729391 -0.3179838 -1.8383575 0.4453949 0.1459526 0.4242571 -1.2744641 7 O -1.1916401 -0.2964901 -0.1729391 -0.3179838 -1.8383575 -0.4453949 -0.1459526 -0.4242571 -1.2744641 8 O -1.1916401 0.2964901 -0.1729391 0.3179838 -1.8383575 0.4453949 -0.1459526 0.4242571 -1.2744641 9 O -1.1602233 0.0000000 -0.3230873 0.0000000 -1.0863644 0.0000000 -0.3088538 0.0000000 -2.0684832 10 O -1.1602233 0.0000000 -0.3230873 0.0000000 -1.0863644 0.0000000 -0.3088538 0.0000000 -2.0684832 11 O -1.1602233 0.0000000 0.3230873 0.0000000 -1.0863644 0.0000000 0.3088538 0.0000000 -2.0684832 12 O -1.1602233 0.0000000 0.3230873 0.0000000 -1.0863644 0.0000000 0.3088538 0.0000000 -2.0684832 13 O -2.1526378 0.0000000 -0.0044857 0.0000000 -0.9853664 0.0000000 0.0188042 0.0000000 -1.0207689 14 O -2.1526378 0.0000000 -0.0044857 0.0000000 -0.9853664 0.0000000 0.0188042 0.0000000 -1.0207689 15 O -2.1526378 0.0000000 0.0044857 0.0000000 -0.9853664 0.0000000 -0.0188042 0.0000000 -1.0207689 16 O -2.1526378 0.0000000 0.0044857 0.0000000 -0.9853664 0.0000000 -0.0188042 0.0000000 -1.0207689 17 S 3.1343122 0.0000000 -0.0063200 0.0000000 3.1822103 0.0000000 0.0245054 0.0000000 3.0865714 18 S 3.1343122 0.0000000 -0.0063200 0.0000000 3.1822103 0.0000000 0.0245054 0.0000000 3.0865714 19 S 3.1343122 0.0000000 0.0063200 0.0000000 3.1822103 0.0000000 -0.0245054 0.0000000 3.0865714 20 S 3.1343122 0.0000000 0.0063200 0.0000000 3.1822103 0.0000000 -0.0245054 0.0000000 3.0865714 21 Rb 1.2504477 0.0000000 -0.0134036 0.0000000 1.3206094 0.0000000 -0.0036384 0.0000000 1.3405078 22 Rb 1.2504477 0.0000000 -0.0134036 0.0000000 1.3206094 0.0000000 -0.0036384 0.0000000 1.3405078 23 Rb 1.2504477 0.0000000 0.0134036 0.0000000 1.3206094 0.0000000 0.0036384 0.0000000 1.3405078 24 Rb 1.2504477 0.0000000 0.0134036 0.0000000 1.3206094 0.0000000 0.0036384 0.0000000 1.3405078 25 Rb 1.3113814 0.0000000 0.0015409 0.0000000 1.2456260 0.0000000 -0.0272692 0.0000000 1.2111011 26 Rb 1.3113814 0.0000000 0.0015409 0.0000000 1.2456260 0.0000000 -0.0272692 0.0000000 1.2111011 27 Rb 1.3113814 0.0000000 -0.0015409 0.0000000 1.2456260 0.0000000 0.0272692 0.0000000 1.2111011 28 Rb 1.3113814 0.0000000 -0.0015409 0.0000000 1.2456260 0.0000000 0.0272692 0.0000000 1.2111011 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1898 Number of blocks in projector: 1898 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: 492 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 292 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 292 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 274 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 274 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 274 Use standard eigh solver. Tree of FC basis block matrices: - (1898, 1864), data: False |-- (274, 268), data: True |-- (274, 268), data: True |-- (274, 268), data: True |-- (292, 290), data: True |-- (292, 290), data: True |-- (492, 480), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 480 - Time: 2.985 Solver_block: 200 / 480 - Time: 3.001 Solver_block: 300 / 480 - Time: 2.990 Solver_block: 400 / 480 - Time: 2.992 Solver_block: 480 / 480 - Time: 2.414 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 14.433 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1898 Number of blocks in projector: 1898 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: 492 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 292 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 292 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 274 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 274 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 274 Use standard eigh solver. Tree of FC basis block matrices: - (1898, 1864), data: False |-- (274, 268), data: True |-- (274, 268), data: True |-- (274, 268), data: True |-- (292, 290), data: True |-- (292, 290), data: True |-- (492, 480), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 19:31:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:31:09]------------------------- 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 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.841506399999999 0.000000000000000 0.000000000000000 b 0.000000000000000 5.975074730000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.453540830000001 Atomic positions (fractional): 1 O 0.19659264777015 0.95387269491324 0.64697799714298 15.999 2 O 0.80340735222985 0.45387269491324 0.35302200285702 15.999 3 O 0.69659264777015 0.54612730508676 0.85302200285702 15.999 4 O 0.30340735222985 0.04612730508676 0.14697799714298 15.999 5 O 0.80340735222985 0.04612730508676 0.35302200285702 15.999 6 O 0.19659264777015 0.54612730508676 0.64697799714298 15.999 7 O 0.30340735222985 0.45387269491324 0.14697799714298 15.999 8 O 0.69659264777015 0.95387269491324 0.85302200285702 15.999 9 O 0.79837001481696 0.25000000000000 0.55406526711109 15.999 10 O 0.20162998518304 0.75000000000000 0.44593473288891 15.999 11 O 0.29837001481696 0.25000000000000 0.94593473288891 15.999 12 O 0.70162998518304 0.75000000000000 0.05406526711109 15.999 13 O 0.95267575370783 0.75000000000000 0.91459622082345 15.999 14 O 0.04732424629217 0.25000000000000 0.08540377917655 15.999 15 O 0.45267575370783 0.75000000000000 0.58540377917655 15.999 16 O 0.54732424629217 0.25000000000000 0.41459622082345 15.999 17 S 0.73660937503716 0.25000000000000 0.41867844540652 32.065 18 S 0.26339062496284 0.75000000000000 0.58132155459348 32.065 19 S 0.23660937503716 0.25000000000000 0.08132155459348 32.065 20 S 0.76339062496284 0.75000000000000 0.91867844540652 32.065 21 Rb 0.51172908588220 0.75000000000000 0.30024690528989 85.468 22 Rb 0.48827091411780 0.25000000000000 0.69975309471011 85.468 23 Rb 0.01172908588220 0.75000000000000 0.19975309471011 85.468 24 Rb 0.98827091411780 0.25000000000000 0.80024690528989 85.468 25 Rb 0.17227617217399 0.25000000000000 0.40966707534176 85.468 26 Rb 0.82772382782601 0.75000000000000 0.59033292465824 85.468 27 Rb 0.67227617217399 0.25000000000000 0.09033292465824 85.468 28 Rb 0.32772382782601 0.75000000000000 0.90966707534176 85.468 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.683012799999998 0.000000000000000 0.000000000000000 b 0.000000000000000 11.950149460000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.453540830000001 Atomic positions (fractional): 1 O 0.09829632388507 0.47693634745662 0.64697799714298 15.999 > 1 2 O 0.59829632388507 0.47693634745662 0.64697799714298 15.999 > 1 3 O 0.09829632388507 0.97693634745662 0.64697799714298 15.999 > 1 4 O 0.59829632388507 0.97693634745662 0.64697799714298 15.999 > 1 5 O 0.40170367611493 0.22693634745662 0.35302200285702 15.999 > 5 6 O 0.90170367611493 0.22693634745662 0.35302200285702 15.999 > 5 7 O 0.40170367611493 0.72693634745662 0.35302200285702 15.999 > 5 8 O 0.90170367611493 0.72693634745662 0.35302200285702 15.999 > 5 9 O 0.34829632388507 0.27306365254338 0.85302200285702 15.999 > 9 10 O 0.84829632388507 0.27306365254338 0.85302200285702 15.999 > 9 11 O 0.34829632388507 0.77306365254338 0.85302200285702 15.999 > 9 12 O 0.84829632388507 0.77306365254338 0.85302200285702 15.999 > 9 13 O 0.15170367611493 0.02306365254338 0.14697799714298 15.999 > 13 14 O 0.65170367611493 0.02306365254338 0.14697799714298 15.999 > 13 15 O 0.15170367611493 0.52306365254338 0.14697799714298 15.999 > 13 16 O 0.65170367611493 0.52306365254338 0.14697799714298 15.999 > 13 17 O 0.40170367611493 0.02306365254338 0.35302200285702 15.999 > 17 18 O 0.90170367611493 0.02306365254338 0.35302200285702 15.999 > 17 19 O 0.40170367611493 0.52306365254338 0.35302200285702 15.999 > 17 20 O 0.90170367611493 0.52306365254338 0.35302200285702 15.999 > 17 21 O 0.09829632388507 0.27306365254338 0.64697799714298 15.999 > 21 22 O 0.59829632388507 0.27306365254338 0.64697799714298 15.999 > 21 23 O 0.09829632388507 0.77306365254338 0.64697799714298 15.999 > 21 24 O 0.59829632388507 0.77306365254338 0.64697799714298 15.999 > 21 25 O 0.15170367611493 0.22693634745662 0.14697799714298 15.999 > 25 26 O 0.65170367611493 0.22693634745662 0.14697799714298 15.999 > 25 27 O 0.15170367611493 0.72693634745662 0.14697799714298 15.999 > 25 28 O 0.65170367611493 0.72693634745662 0.14697799714298 15.999 > 25 29 O 0.34829632388507 0.47693634745662 0.85302200285702 15.999 > 29 30 O 0.84829632388507 0.47693634745662 0.85302200285702 15.999 > 29 31 O 0.34829632388507 0.97693634745662 0.85302200285702 15.999 > 29 32 O 0.84829632388507 0.97693634745662 0.85302200285702 15.999 > 29 33 O 0.39918500740848 0.12500000000000 0.55406526711109 15.999 > 33 34 O 0.89918500740848 0.12500000000000 0.55406526711109 15.999 > 33 35 O 0.39918500740848 0.62500000000000 0.55406526711109 15.999 > 33 36 O 0.89918500740848 0.62500000000000 0.55406526711109 15.999 > 33 37 O 0.10081499259152 0.37500000000000 0.44593473288891 15.999 > 37 38 O 0.60081499259152 0.37500000000000 0.44593473288891 15.999 > 37 39 O 0.10081499259152 0.87500000000000 0.44593473288891 15.999 > 37 40 O 0.60081499259152 0.87500000000000 0.44593473288891 15.999 > 37 41 O 0.14918500740848 0.12500000000000 0.94593473288891 15.999 > 41 42 O 0.64918500740848 0.12500000000000 0.94593473288891 15.999 > 41 43 O 0.14918500740848 0.62500000000000 0.94593473288891 15.999 > 41 44 O 0.64918500740848 0.62500000000000 0.94593473288891 15.999 > 41 45 O 0.35081499259152 0.37500000000000 0.05406526711109 15.999 > 45 46 O 0.85081499259152 0.37500000000000 0.05406526711109 15.999 > 45 47 O 0.35081499259152 0.87500000000000 0.05406526711109 15.999 > 45 48 O 0.85081499259152 0.87500000000000 0.05406526711109 15.999 > 45 49 O 0.47633787685392 0.37500000000000 0.91459622082345 15.999 > 49 50 O 0.97633787685392 0.37500000000000 0.91459622082345 15.999 > 49 51 O 0.47633787685392 0.87500000000000 0.91459622082345 15.999 > 49 52 O 0.97633787685392 0.87500000000000 0.91459622082345 15.999 > 49 53 O 0.02366212314608 0.12500000000000 0.08540377917655 15.999 > 53 54 O 0.52366212314608 0.12500000000000 0.08540377917655 15.999 > 53 55 O 0.02366212314608 0.62500000000000 0.08540377917655 15.999 > 53 56 O 0.52366212314608 0.62500000000000 0.08540377917655 15.999 > 53 57 O 0.22633787685392 0.37500000000000 0.58540377917655 15.999 > 57 58 O 0.72633787685392 0.37500000000000 0.58540377917655 15.999 > 57 59 O 0.22633787685392 0.87500000000000 0.58540377917655 15.999 > 57 60 O 0.72633787685392 0.87500000000000 0.58540377917655 15.999 > 57 61 O 0.27366212314608 0.12500000000000 0.41459622082345 15.999 > 61 62 O 0.77366212314608 0.12500000000000 0.41459622082345 15.999 > 61 63 O 0.27366212314608 0.62500000000000 0.41459622082345 15.999 > 61 64 O 0.77366212314608 0.62500000000000 0.41459622082345 15.999 > 61 65 S 0.36830468751858 0.12500000000000 0.41867844540652 32.065 > 65 66 S 0.86830468751858 0.12500000000000 0.41867844540652 32.065 > 65 67 S 0.36830468751858 0.62500000000000 0.41867844540652 32.065 > 65 68 S 0.86830468751858 0.62500000000000 0.41867844540652 32.065 > 65 69 S 0.13169531248142 0.37500000000000 0.58132155459348 32.065 > 69 70 S 0.63169531248142 0.37500000000000 0.58132155459348 32.065 > 69 71 S 0.13169531248142 0.87500000000000 0.58132155459348 32.065 > 69 72 S 0.63169531248142 0.87500000000000 0.58132155459348 32.065 > 69 73 S 0.11830468751858 0.12500000000000 0.08132155459348 32.065 > 73 74 S 0.61830468751858 0.12500000000000 0.08132155459348 32.065 > 73 75 S 0.11830468751858 0.62500000000000 0.08132155459348 32.065 > 73 76 S 0.61830468751858 0.62500000000000 0.08132155459348 32.065 > 73 77 S 0.38169531248142 0.37500000000000 0.91867844540652 32.065 > 77 78 S 0.88169531248142 0.37500000000000 0.91867844540652 32.065 > 77 79 S 0.38169531248142 0.87500000000000 0.91867844540652 32.065 > 77 80 S 0.88169531248142 0.87500000000000 0.91867844540652 32.065 > 77 81 Rb 0.25586454294110 0.37500000000000 0.30024690528989 85.468 > 81 82 Rb 0.75586454294110 0.37500000000000 0.30024690528989 85.468 > 81 83 Rb 0.25586454294110 0.87500000000000 0.30024690528989 85.468 > 81 84 Rb 0.75586454294110 0.87500000000000 0.30024690528989 85.468 > 81 85 Rb 0.24413545705890 0.12500000000000 0.69975309471011 85.468 > 85 86 Rb 0.74413545705890 0.12500000000000 0.69975309471011 85.468 > 85 87 Rb 0.24413545705890 0.62500000000000 0.69975309471011 85.468 > 85 88 Rb 0.74413545705890 0.62500000000000 0.69975309471011 85.468 > 85 89 Rb 0.00586454294110 0.37500000000000 0.19975309471011 85.468 > 89 90 Rb 0.50586454294110 0.37500000000000 0.19975309471011 85.468 > 89 91 Rb 0.00586454294110 0.87500000000000 0.19975309471011 85.468 > 89 92 Rb 0.50586454294110 0.87500000000000 0.19975309471011 85.468 > 89 93 Rb 0.49413545705890 0.12500000000000 0.80024690528989 85.468 > 93 94 Rb 0.99413545705890 0.12500000000000 0.80024690528989 85.468 > 93 95 Rb 0.49413545705890 0.62500000000000 0.80024690528989 85.468 > 93 96 Rb 0.99413545705890 0.62500000000000 0.80024690528989 85.468 > 93 97 Rb 0.08613808608699 0.12500000000000 0.40966707534176 85.468 > 97 98 Rb 0.58613808608699 0.12500000000000 0.40966707534176 85.468 > 97 99 Rb 0.08613808608699 0.62500000000000 0.40966707534176 85.468 > 97 100 Rb 0.58613808608699 0.62500000000000 0.40966707534176 85.468 > 97 101 Rb 0.41386191391301 0.37500000000000 0.59033292465824 85.468 > 101 102 Rb 0.91386191391301 0.37500000000000 0.59033292465824 85.468 > 101 103 Rb 0.41386191391301 0.87500000000000 0.59033292465824 85.468 > 101 104 Rb 0.91386191391301 0.87500000000000 0.59033292465824 85.468 > 101 105 Rb 0.33613808608699 0.12500000000000 0.09033292465824 85.468 > 105 106 Rb 0.83613808608699 0.12500000000000 0.09033292465824 85.468 > 105 107 Rb 0.33613808608699 0.62500000000000 0.09033292465824 85.468 > 105 108 Rb 0.83613808608699 0.62500000000000 0.09033292465824 85.468 > 105 109 Rb 0.16386191391301 0.37500000000000 0.90966707534176 85.468 > 109 110 Rb 0.66386191391301 0.37500000000000 0.90966707534176 85.468 > 109 111 Rb 0.16386191391301 0.87500000000000 0.90966707534176 85.468 > 109 112 Rb 0.66386191391301 0.87500000000000 0.90966707534176 85.468 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.4326031 0.0000000 0.0000000 0.0000000 2.4350770 0.0000000 0.0000000 0.0000000 2.4274326 -------------------------- Born effective charges -------------------------- 1 O -1.1916401 0.2964901 0.1729391 0.3179838 -1.8383575 -0.4453949 0.1459526 -0.4242571 -1.2744641 2 O -1.1916401 -0.2964901 0.1729391 -0.3179838 -1.8383575 0.4453949 0.1459526 0.4242571 -1.2744641 3 O -1.1916401 -0.2964901 -0.1729391 -0.3179838 -1.8383575 -0.4453949 -0.1459526 -0.4242571 -1.2744641 4 O -1.1916401 0.2964901 -0.1729391 0.3179838 -1.8383575 0.4453949 -0.1459526 0.4242571 -1.2744641 5 O -1.1916401 0.2964901 0.1729391 0.3179838 -1.8383575 -0.4453949 0.1459526 -0.4242571 -1.2744641 6 O -1.1916401 -0.2964901 0.1729391 -0.3179838 -1.8383575 0.4453949 0.1459526 0.4242571 -1.2744641 7 O -1.1916401 -0.2964901 -0.1729391 -0.3179838 -1.8383575 -0.4453949 -0.1459526 -0.4242571 -1.2744641 8 O -1.1916401 0.2964901 -0.1729391 0.3179838 -1.8383575 0.4453949 -0.1459526 0.4242571 -1.2744641 9 O -1.1602233 0.0000000 -0.3230873 0.0000000 -1.0863644 0.0000000 -0.3088538 0.0000000 -2.0684832 10 O -1.1602233 0.0000000 -0.3230873 0.0000000 -1.0863644 0.0000000 -0.3088538 0.0000000 -2.0684832 11 O -1.1602233 0.0000000 0.3230873 0.0000000 -1.0863644 0.0000000 0.3088538 0.0000000 -2.0684832 12 O -1.1602233 0.0000000 0.3230873 0.0000000 -1.0863644 0.0000000 0.3088538 0.0000000 -2.0684832 13 O -2.1526378 0.0000000 -0.0044857 0.0000000 -0.9853664 0.0000000 0.0188042 0.0000000 -1.0207689 14 O -2.1526378 0.0000000 -0.0044857 0.0000000 -0.9853664 0.0000000 0.0188042 0.0000000 -1.0207689 15 O -2.1526378 0.0000000 0.0044857 0.0000000 -0.9853664 0.0000000 -0.0188042 0.0000000 -1.0207689 16 O -2.1526378 0.0000000 0.0044857 0.0000000 -0.9853664 0.0000000 -0.0188042 0.0000000 -1.0207689 17 S 3.1343122 0.0000000 -0.0063200 0.0000000 3.1822103 0.0000000 0.0245054 0.0000000 3.0865714 18 S 3.1343122 0.0000000 -0.0063200 0.0000000 3.1822103 0.0000000 0.0245054 0.0000000 3.0865714 19 S 3.1343122 0.0000000 0.0063200 0.0000000 3.1822103 0.0000000 -0.0245054 0.0000000 3.0865714 20 S 3.1343122 0.0000000 0.0063200 0.0000000 3.1822103 0.0000000 -0.0245054 0.0000000 3.0865714 21 Rb 1.2504477 0.0000000 -0.0134036 0.0000000 1.3206094 0.0000000 -0.0036384 0.0000000 1.3405078 22 Rb 1.2504477 0.0000000 -0.0134036 0.0000000 1.3206094 0.0000000 -0.0036384 0.0000000 1.3405078 23 Rb 1.2504477 0.0000000 0.0134036 0.0000000 1.3206094 0.0000000 0.0036384 0.0000000 1.3405078 24 Rb 1.2504477 0.0000000 0.0134036 0.0000000 1.3206094 0.0000000 0.0036384 0.0000000 1.3405078 25 Rb 1.3113814 0.0000000 0.0015409 0.0000000 1.2456260 0.0000000 -0.0272692 0.0000000 1.2111011 26 Rb 1.3113814 0.0000000 0.0015409 0.0000000 1.2456260 0.0000000 -0.0272692 0.0000000 1.2111011 27 Rb 1.3113814 0.0000000 -0.0015409 0.0000000 1.2456260 0.0000000 0.0272692 0.0000000 1.2111011 28 Rb 1.3113814 0.0000000 -0.0015409 0.0000000 1.2456260 0.0000000 0.0272692 0.0000000 1.2111011 ---------------------------------------------------------------------------- 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[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, 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[ 97, 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: -0.00000005 (yxy) -0.00000005 (yxy) -0.00000005 (yyx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000001 (zx) 0.00000001 (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 2026-01-07 19:31:32]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:31:33]------------------------- 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 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.841506399999999 0.000000000000000 0.000000000000000 b 0.000000000000000 5.975074730000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.453540830000001 Atomic positions (fractional): 1 O 0.19659264777015 0.95387269491324 0.64697799714298 15.999 2 O 0.80340735222985 0.45387269491324 0.35302200285702 15.999 3 O 0.69659264777015 0.54612730508676 0.85302200285702 15.999 4 O 0.30340735222985 0.04612730508676 0.14697799714298 15.999 5 O 0.80340735222985 0.04612730508676 0.35302200285702 15.999 6 O 0.19659264777015 0.54612730508676 0.64697799714298 15.999 7 O 0.30340735222985 0.45387269491324 0.14697799714298 15.999 8 O 0.69659264777015 0.95387269491324 0.85302200285702 15.999 9 O 0.79837001481696 0.25000000000000 0.55406526711109 15.999 10 O 0.20162998518304 0.75000000000000 0.44593473288891 15.999 11 O 0.29837001481696 0.25000000000000 0.94593473288891 15.999 12 O 0.70162998518304 0.75000000000000 0.05406526711109 15.999 13 O 0.95267575370783 0.75000000000000 0.91459622082345 15.999 14 O 0.04732424629217 0.25000000000000 0.08540377917655 15.999 15 O 0.45267575370783 0.75000000000000 0.58540377917655 15.999 16 O 0.54732424629217 0.25000000000000 0.41459622082345 15.999 17 S 0.73660937503716 0.25000000000000 0.41867844540652 32.065 18 S 0.26339062496284 0.75000000000000 0.58132155459348 32.065 19 S 0.23660937503716 0.25000000000000 0.08132155459348 32.065 20 S 0.76339062496284 0.75000000000000 0.91867844540652 32.065 21 Rb 0.51172908588220 0.75000000000000 0.30024690528989 85.468 22 Rb 0.48827091411780 0.25000000000000 0.69975309471011 85.468 23 Rb 0.01172908588220 0.75000000000000 0.19975309471011 85.468 24 Rb 0.98827091411780 0.25000000000000 0.80024690528989 85.468 25 Rb 0.17227617217399 0.25000000000000 0.40966707534176 85.468 26 Rb 0.82772382782601 0.75000000000000 0.59033292465824 85.468 27 Rb 0.67227617217399 0.25000000000000 0.09033292465824 85.468 28 Rb 0.32772382782601 0.75000000000000 0.90966707534176 85.468 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.683012799999998 0.000000000000000 0.000000000000000 b 0.000000000000000 11.950149460000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.453540830000001 Atomic positions (fractional): 1 O 0.09829632388507 0.47693634745662 0.64697799714298 15.999 > 1 2 O 0.59829632388507 0.47693634745662 0.64697799714298 15.999 > 1 3 O 0.09829632388507 0.97693634745662 0.64697799714298 15.999 > 1 4 O 0.59829632388507 0.97693634745662 0.64697799714298 15.999 > 1 5 O 0.40170367611493 0.22693634745662 0.35302200285702 15.999 > 5 6 O 0.90170367611493 0.22693634745662 0.35302200285702 15.999 > 5 7 O 0.40170367611493 0.72693634745662 0.35302200285702 15.999 > 5 8 O 0.90170367611493 0.72693634745662 0.35302200285702 15.999 > 5 9 O 0.34829632388507 0.27306365254338 0.85302200285702 15.999 > 9 10 O 0.84829632388507 0.27306365254338 0.85302200285702 15.999 > 9 11 O 0.34829632388507 0.77306365254338 0.85302200285702 15.999 > 9 12 O 0.84829632388507 0.77306365254338 0.85302200285702 15.999 > 9 13 O 0.15170367611493 0.02306365254338 0.14697799714298 15.999 > 13 14 O 0.65170367611493 0.02306365254338 0.14697799714298 15.999 > 13 15 O 0.15170367611493 0.52306365254338 0.14697799714298 15.999 > 13 16 O 0.65170367611493 0.52306365254338 0.14697799714298 15.999 > 13 17 O 0.40170367611493 0.02306365254338 0.35302200285702 15.999 > 17 18 O 0.90170367611493 0.02306365254338 0.35302200285702 15.999 > 17 19 O 0.40170367611493 0.52306365254338 0.35302200285702 15.999 > 17 20 O 0.90170367611493 0.52306365254338 0.35302200285702 15.999 > 17 21 O 0.09829632388507 0.27306365254338 0.64697799714298 15.999 > 21 22 O 0.59829632388507 0.27306365254338 0.64697799714298 15.999 > 21 23 O 0.09829632388507 0.77306365254338 0.64697799714298 15.999 > 21 24 O 0.59829632388507 0.77306365254338 0.64697799714298 15.999 > 21 25 O 0.15170367611493 0.22693634745662 0.14697799714298 15.999 > 25 26 O 0.65170367611493 0.22693634745662 0.14697799714298 15.999 > 25 27 O 0.15170367611493 0.72693634745662 0.14697799714298 15.999 > 25 28 O 0.65170367611493 0.72693634745662 0.14697799714298 15.999 > 25 29 O 0.34829632388507 0.47693634745662 0.85302200285702 15.999 > 29 30 O 0.84829632388507 0.47693634745662 0.85302200285702 15.999 > 29 31 O 0.34829632388507 0.97693634745662 0.85302200285702 15.999 > 29 32 O 0.84829632388507 0.97693634745662 0.85302200285702 15.999 > 29 33 O 0.39918500740848 0.12500000000000 0.55406526711109 15.999 > 33 34 O 0.89918500740848 0.12500000000000 0.55406526711109 15.999 > 33 35 O 0.39918500740848 0.62500000000000 0.55406526711109 15.999 > 33 36 O 0.89918500740848 0.62500000000000 0.55406526711109 15.999 > 33 37 O 0.10081499259152 0.37500000000000 0.44593473288891 15.999 > 37 38 O 0.60081499259152 0.37500000000000 0.44593473288891 15.999 > 37 39 O 0.10081499259152 0.87500000000000 0.44593473288891 15.999 > 37 40 O 0.60081499259152 0.87500000000000 0.44593473288891 15.999 > 37 41 O 0.14918500740848 0.12500000000000 0.94593473288891 15.999 > 41 42 O 0.64918500740848 0.12500000000000 0.94593473288891 15.999 > 41 43 O 0.14918500740848 0.62500000000000 0.94593473288891 15.999 > 41 44 O 0.64918500740848 0.62500000000000 0.94593473288891 15.999 > 41 45 O 0.35081499259152 0.37500000000000 0.05406526711109 15.999 > 45 46 O 0.85081499259152 0.37500000000000 0.05406526711109 15.999 > 45 47 O 0.35081499259152 0.87500000000000 0.05406526711109 15.999 > 45 48 O 0.85081499259152 0.87500000000000 0.05406526711109 15.999 > 45 49 O 0.47633787685392 0.37500000000000 0.91459622082345 15.999 > 49 50 O 0.97633787685392 0.37500000000000 0.91459622082345 15.999 > 49 51 O 0.47633787685392 0.87500000000000 0.91459622082345 15.999 > 49 52 O 0.97633787685392 0.87500000000000 0.91459622082345 15.999 > 49 53 O 0.02366212314608 0.12500000000000 0.08540377917655 15.999 > 53 54 O 0.52366212314608 0.12500000000000 0.08540377917655 15.999 > 53 55 O 0.02366212314608 0.62500000000000 0.08540377917655 15.999 > 53 56 O 0.52366212314608 0.62500000000000 0.08540377917655 15.999 > 53 57 O 0.22633787685392 0.37500000000000 0.58540377917655 15.999 > 57 58 O 0.72633787685392 0.37500000000000 0.58540377917655 15.999 > 57 59 O 0.22633787685392 0.87500000000000 0.58540377917655 15.999 > 57 60 O 0.72633787685392 0.87500000000000 0.58540377917655 15.999 > 57 61 O 0.27366212314608 0.12500000000000 0.41459622082345 15.999 > 61 62 O 0.77366212314608 0.12500000000000 0.41459622082345 15.999 > 61 63 O 0.27366212314608 0.62500000000000 0.41459622082345 15.999 > 61 64 O 0.77366212314608 0.62500000000000 0.41459622082345 15.999 > 61 65 S 0.36830468751858 0.12500000000000 0.41867844540652 32.065 > 65 66 S 0.86830468751858 0.12500000000000 0.41867844540652 32.065 > 65 67 S 0.36830468751858 0.62500000000000 0.41867844540652 32.065 > 65 68 S 0.86830468751858 0.62500000000000 0.41867844540652 32.065 > 65 69 S 0.13169531248142 0.37500000000000 0.58132155459348 32.065 > 69 70 S 0.63169531248142 0.37500000000000 0.58132155459348 32.065 > 69 71 S 0.13169531248142 0.87500000000000 0.58132155459348 32.065 > 69 72 S 0.63169531248142 0.87500000000000 0.58132155459348 32.065 > 69 73 S 0.11830468751858 0.12500000000000 0.08132155459348 32.065 > 73 74 S 0.61830468751858 0.12500000000000 0.08132155459348 32.065 > 73 75 S 0.11830468751858 0.62500000000000 0.08132155459348 32.065 > 73 76 S 0.61830468751858 0.62500000000000 0.08132155459348 32.065 > 73 77 S 0.38169531248142 0.37500000000000 0.91867844540652 32.065 > 77 78 S 0.88169531248142 0.37500000000000 0.91867844540652 32.065 > 77 79 S 0.38169531248142 0.87500000000000 0.91867844540652 32.065 > 77 80 S 0.88169531248142 0.87500000000000 0.91867844540652 32.065 > 77 81 Rb 0.25586454294110 0.37500000000000 0.30024690528989 85.468 > 81 82 Rb 0.75586454294110 0.37500000000000 0.30024690528989 85.468 > 81 83 Rb 0.25586454294110 0.87500000000000 0.30024690528989 85.468 > 81 84 Rb 0.75586454294110 0.87500000000000 0.30024690528989 85.468 > 81 85 Rb 0.24413545705890 0.12500000000000 0.69975309471011 85.468 > 85 86 Rb 0.74413545705890 0.12500000000000 0.69975309471011 85.468 > 85 87 Rb 0.24413545705890 0.62500000000000 0.69975309471011 85.468 > 85 88 Rb 0.74413545705890 0.62500000000000 0.69975309471011 85.468 > 85 89 Rb 0.00586454294110 0.37500000000000 0.19975309471011 85.468 > 89 90 Rb 0.50586454294110 0.37500000000000 0.19975309471011 85.468 > 89 91 Rb 0.00586454294110 0.87500000000000 0.19975309471011 85.468 > 89 92 Rb 0.50586454294110 0.87500000000000 0.19975309471011 85.468 > 89 93 Rb 0.49413545705890 0.12500000000000 0.80024690528989 85.468 > 93 94 Rb 0.99413545705890 0.12500000000000 0.80024690528989 85.468 > 93 95 Rb 0.49413545705890 0.62500000000000 0.80024690528989 85.468 > 93 96 Rb 0.99413545705890 0.62500000000000 0.80024690528989 85.468 > 93 97 Rb 0.08613808608699 0.12500000000000 0.40966707534176 85.468 > 97 98 Rb 0.58613808608699 0.12500000000000 0.40966707534176 85.468 > 97 99 Rb 0.08613808608699 0.62500000000000 0.40966707534176 85.468 > 97 100 Rb 0.58613808608699 0.62500000000000 0.40966707534176 85.468 > 97 101 Rb 0.41386191391301 0.37500000000000 0.59033292465824 85.468 > 101 102 Rb 0.91386191391301 0.37500000000000 0.59033292465824 85.468 > 101 103 Rb 0.41386191391301 0.87500000000000 0.59033292465824 85.468 > 101 104 Rb 0.91386191391301 0.87500000000000 0.59033292465824 85.468 > 101 105 Rb 0.33613808608699 0.12500000000000 0.09033292465824 85.468 > 105 106 Rb 0.83613808608699 0.12500000000000 0.09033292465824 85.468 > 105 107 Rb 0.33613808608699 0.62500000000000 0.09033292465824 85.468 > 105 108 Rb 0.83613808608699 0.62500000000000 0.09033292465824 85.468 > 105 109 Rb 0.16386191391301 0.37500000000000 0.90966707534176 85.468 > 109 110 Rb 0.66386191391301 0.37500000000000 0.90966707534176 85.468 > 109 111 Rb 0.16386191391301 0.87500000000000 0.90966707534176 85.468 > 109 112 Rb 0.66386191391301 0.87500000000000 0.90966707534176 85.468 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.4326031 0.0000000 0.0000000 0.0000000 2.4350770 0.0000000 0.0000000 0.0000000 2.4274326 -------------------------- Born effective charges -------------------------- 1 O -1.1916401 0.2964901 0.1729391 0.3179838 -1.8383575 -0.4453949 0.1459526 -0.4242571 -1.2744641 2 O -1.1916401 -0.2964901 0.1729391 -0.3179838 -1.8383575 0.4453949 0.1459526 0.4242571 -1.2744641 3 O -1.1916401 -0.2964901 -0.1729391 -0.3179838 -1.8383575 -0.4453949 -0.1459526 -0.4242571 -1.2744641 4 O -1.1916401 0.2964901 -0.1729391 0.3179838 -1.8383575 0.4453949 -0.1459526 0.4242571 -1.2744641 5 O -1.1916401 0.2964901 0.1729391 0.3179838 -1.8383575 -0.4453949 0.1459526 -0.4242571 -1.2744641 6 O -1.1916401 -0.2964901 0.1729391 -0.3179838 -1.8383575 0.4453949 0.1459526 0.4242571 -1.2744641 7 O -1.1916401 -0.2964901 -0.1729391 -0.3179838 -1.8383575 -0.4453949 -0.1459526 -0.4242571 -1.2744641 8 O -1.1916401 0.2964901 -0.1729391 0.3179838 -1.8383575 0.4453949 -0.1459526 0.4242571 -1.2744641 9 O -1.1602233 0.0000000 -0.3230873 0.0000000 -1.0863644 0.0000000 -0.3088538 0.0000000 -2.0684832 10 O -1.1602233 0.0000000 -0.3230873 0.0000000 -1.0863644 0.0000000 -0.3088538 0.0000000 -2.0684832 11 O -1.1602233 0.0000000 0.3230873 0.0000000 -1.0863644 0.0000000 0.3088538 0.0000000 -2.0684832 12 O -1.1602233 0.0000000 0.3230873 0.0000000 -1.0863644 0.0000000 0.3088538 0.0000000 -2.0684832 13 O -2.1526378 0.0000000 -0.0044857 0.0000000 -0.9853664 0.0000000 0.0188042 0.0000000 -1.0207689 14 O -2.1526378 0.0000000 -0.0044857 0.0000000 -0.9853664 0.0000000 0.0188042 0.0000000 -1.0207689 15 O -2.1526378 0.0000000 0.0044857 0.0000000 -0.9853664 0.0000000 -0.0188042 0.0000000 -1.0207689 16 O -2.1526378 0.0000000 0.0044857 0.0000000 -0.9853664 0.0000000 -0.0188042 0.0000000 -1.0207689 17 S 3.1343122 0.0000000 -0.0063200 0.0000000 3.1822103 0.0000000 0.0245054 0.0000000 3.0865714 18 S 3.1343122 0.0000000 -0.0063200 0.0000000 3.1822103 0.0000000 0.0245054 0.0000000 3.0865714 19 S 3.1343122 0.0000000 0.0063200 0.0000000 3.1822103 0.0000000 -0.0245054 0.0000000 3.0865714 20 S 3.1343122 0.0000000 0.0063200 0.0000000 3.1822103 0.0000000 -0.0245054 0.0000000 3.0865714 21 Rb 1.2504477 0.0000000 -0.0134036 0.0000000 1.3206094 0.0000000 -0.0036384 0.0000000 1.3405078 22 Rb 1.2504477 0.0000000 -0.0134036 0.0000000 1.3206094 0.0000000 -0.0036384 0.0000000 1.3405078 23 Rb 1.2504477 0.0000000 0.0134036 0.0000000 1.3206094 0.0000000 0.0036384 0.0000000 1.3405078 24 Rb 1.2504477 0.0000000 0.0134036 0.0000000 1.3206094 0.0000000 0.0036384 0.0000000 1.3405078 25 Rb 1.3113814 0.0000000 0.0015409 0.0000000 1.2456260 0.0000000 -0.0272692 0.0000000 1.2111011 26 Rb 1.3113814 0.0000000 0.0015409 0.0000000 1.2456260 0.0000000 -0.0272692 0.0000000 1.2111011 27 Rb 1.3113814 0.0000000 -0.0015409 0.0000000 1.2456260 0.0000000 0.0272692 0.0000000 1.2111011 28 Rb 1.3113814 0.0000000 -0.0015409 0.0000000 1.2456260 0.0000000 0.0272692 0.0000000 1.2111011 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000005 (yxy) -0.00000005 (yxy) -0.00000005 (yyx) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 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: 0.53, Number of G-points: 313, Lambda: 0.09 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/60) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 60 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 1.250 ( 0.000 0.000 0.000) 0.000 1.336 ( 0.000 0.000 0.000) 0.000 1.559 ( 0.000 0.000 0.000) 0.000 1.676 ( 0.000 0.000 0.000) 0.000 1.750 ( 0.000 0.000 0.000) 0.000 1.943 ( 0.000 0.000 0.000) 0.000 1.945 ( 0.000 0.000 0.000) 0.000 1.997 ( 0.000 0.000 0.000) 0.000 2.109 ( 0.000 0.000 0.000) 0.000 2.114 ( 0.000 0.000 0.000) 0.000 2.120 ( 0.000 0.000 0.000) 0.000 2.135 ( 0.000 0.000 0.000) 0.000 2.153 ( 0.000 0.000 0.000) 0.000 2.286 ( 0.000 0.000 0.000) 0.000 2.335 ( 0.000 0.000 0.000) 0.000 2.429 ( 0.000 0.000 0.000) 0.000 2.433 ( 0.000 0.000 0.000) 0.000 2.464 ( 0.000 0.000 0.000) 0.000 2.629 ( 0.000 0.000 0.000) 0.000 2.671 ( 0.000 0.000 0.000) 0.000 2.678 ( 0.000 0.000 0.000) 0.000 2.824 ( 0.000 0.000 0.000) 0.000 2.902 ( 0.000 0.000 0.000) 0.000 2.953 ( 0.000 0.000 0.000) 0.000 3.055 ( 0.000 0.000 0.000) 0.000 3.154 ( 0.000 0.000 0.000) 0.000 3.223 ( 0.000 0.000 0.000) 0.000 3.253 ( 0.000 0.000 0.000) 0.000 3.256 ( 0.000 0.000 0.000) 0.000 3.320 ( 0.000 0.000 0.000) 0.000 3.386 ( 0.000 0.000 0.000) 0.000 3.402 ( 0.000 0.000 0.000) 0.000 3.404 ( 0.000 0.000 0.000) 0.000 3.589 ( 0.000 0.000 0.000) 0.000 3.615 ( 0.000 0.000 0.000) 0.000 3.627 ( 0.000 0.000 0.000) 0.000 3.703 ( 0.000 0.000 0.000) 0.000 3.709 ( 0.000 0.000 0.000) 0.000 3.797 ( 0.000 0.000 0.000) 0.000 3.804 ( 0.000 0.000 0.000) 0.000 3.836 ( 0.000 0.000 0.000) 0.000 3.848 ( 0.000 0.000 0.000) 0.000 4.024 ( 0.000 0.000 0.000) 0.000 4.223 ( 0.000 0.000 0.000) 0.000 4.324 ( 0.000 0.000 0.000) 0.000 12.644 ( 0.000 0.000 0.000) 0.000 12.712 ( 0.000 0.000 0.000) 0.000 12.771 ( 0.000 0.000 0.000) 0.000 12.776 ( 0.000 0.000 0.000) 0.000 12.781 ( 0.000 0.000 0.000) 0.000 12.868 ( 0.000 0.000 0.000) 0.000 12.885 ( 0.000 0.000 0.000) 0.000 12.895 ( 0.000 0.000 0.000) 0.000 17.358 ( 0.000 0.000 0.000) 0.000 17.404 ( 0.000 0.000 0.000) 0.000 17.462 ( 0.000 0.000 0.000) 0.000 17.481 ( 0.000 0.000 0.000) 0.000 17.481 ( 0.000 0.000 0.000) 0.000 17.492 ( 0.000 0.000 0.000) 0.000 17.538 ( 0.000 0.000 0.000) 0.000 17.552 ( 0.000 0.000 0.000) 0.000 17.612 ( 0.000 0.000 0.000) 0.000 17.620 ( 0.000 0.000 0.000) 0.000 17.694 ( 0.000 0.000 0.000) 0.000 17.853 ( 0.000 0.000 0.000) 0.000 27.839 ( 0.000 0.000 0.000) 0.000 27.841 ( 0.000 0.000 0.000) 0.000 27.848 ( 0.000 0.000 0.000) 0.000 27.849 ( 0.000 0.000 0.000) 0.000 31.152 ( 0.000 0.000 0.000) 0.000 31.417 ( 0.000 0.000 0.000) 0.000 31.441 ( 0.000 0.000 0.000) 0.000 31.472 ( 0.000 0.000 0.000) 0.000 31.502 ( 0.000 0.000 0.000) 0.000 31.503 ( 0.000 0.000 0.000) 0.000 31.551 ( 0.000 0.000 0.000) 0.000 31.940 ( 0.000 0.000 0.000) 0.000 32.426 ( 0.000 0.000 0.000) 0.000 32.530 ( 0.000 0.000 0.000) 0.000 33.001 ( 0.000 0.000 0.000) 0.000 33.086 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/60) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.447 ( 20.645 0.000 0.000) 20.645 0.450 ( 20.636 0.000 0.000) 20.636 0.762 ( 34.979 0.000 0.000) 34.979 1.312 ( 4.694 0.000 0.000) 4.694 1.371 ( 2.507 0.000 0.000) 2.507 1.599 ( 3.520 0.000 0.000) 3.520 1.694 ( 1.906 0.000 0.000) 1.906 1.748 ( -0.189 0.000 0.000) 0.189 1.905 ( -3.607 0.000 0.000) 3.607 1.934 ( -1.690 0.000 0.000) 1.690 2.012 ( 0.695 0.000 0.000) 0.695 2.021 ( -5.927 0.000 0.000) 5.927 2.101 ( -1.955 0.000 0.000) 1.955 2.135 ( 0.284 0.000 0.000) 0.284 2.185 ( 2.943 0.000 0.000) 2.943 2.186 ( 3.175 0.000 0.000) 3.175 2.265 ( -1.768 0.000 0.000) 1.768 2.333 ( 1.163 0.000 0.000) 1.163 2.421 ( -0.753 0.000 0.000) 0.753 2.494 ( 1.619 0.000 0.000) 1.619 2.625 ( -0.349 0.000 0.000) 0.349 2.639 ( -2.849 0.000 0.000) 2.849 2.640 ( 10.322 0.000 0.000) 10.322 2.641 ( -2.167 0.000 0.000) 2.167 2.886 ( 4.360 0.000 0.000) 4.360 2.919 ( 1.457 0.000 0.000) 1.457 2.960 ( -7.590 0.000 0.000) 7.590 2.975 ( -4.202 0.000 0.000) 4.202 3.078 ( 2.753 0.000 0.000) 2.753 3.222 ( -0.162 0.000 0.000) 0.162 3.222 ( -2.237 0.000 0.000) 2.237 3.299 ( -6.501 0.000 0.000) 6.501 3.315 ( -3.712 0.000 0.000) 3.712 3.333 ( -2.810 0.000 0.000) 2.810 3.415 ( 7.807 0.000 0.000) 7.807 3.434 ( 2.203 0.000 0.000) 2.203 3.591 ( 0.225 0.000 0.000) 0.225 3.609 ( -1.665 0.000 0.000) 1.665 3.693 ( 3.490 0.000 0.000) 3.490 3.698 ( -0.958 0.000 0.000) 0.958 3.769 ( -4.884 0.000 0.000) 4.884 3.798 ( -2.399 0.000 0.000) 2.399 3.799 ( 0.121 0.000 0.000) 0.121 3.804 ( -0.001 0.000 0.000) 0.001 4.105 ( 3.362 0.000 0.000) 3.362 4.202 ( -0.757 0.000 0.000) 0.757 4.297 ( 7.918 0.000 0.000) 7.918 5.269 ( -6.069 0.000 0.000) 6.069 12.649 ( 0.506 0.000 0.000) 0.506 12.732 ( 1.763 0.000 0.000) 1.763 12.754 ( -1.369 0.000 0.000) 1.369 12.783 ( 0.641 0.000 0.000) 0.641 12.787 ( 0.553 0.000 0.000) 0.553 12.871 ( 0.029 0.000 0.000) 0.029 12.879 ( -0.552 0.000 0.000) 0.552 12.887 ( -0.652 0.000 0.000) 0.652 17.355 ( -0.165 0.000 0.000) 0.165 17.402 ( -0.197 0.000 0.000) 0.197 17.448 ( -0.986 0.000 0.000) 0.986 17.485 ( 0.396 0.000 0.000) 0.396 17.495 ( 0.263 0.000 0.000) 0.263 17.535 ( -0.285 0.000 0.000) 0.285 17.547 ( -0.468 0.000 0.000) 0.468 17.548 ( -2.984 0.000 0.000) 2.984 17.634 ( 1.743 0.000 0.000) 1.743 17.711 ( 1.190 0.000 0.000) 1.190 17.824 ( -0.289 0.000 0.000) 0.289 17.845 ( -0.717 0.000 0.000) 0.717 27.841 ( -0.008 0.000 0.000) 0.008 27.843 ( 0.039 0.000 0.000) 0.039 27.848 ( -0.002 0.000 0.000) 0.002 27.851 ( 0.088 0.000 0.000) 0.088 31.165 ( 1.151 0.000 0.000) 1.151 31.380 ( -2.879 0.000 0.000) 2.879 31.444 ( 0.239 0.000 0.000) 0.239 31.471 ( -0.118 0.000 0.000) 0.118 31.501 ( -0.068 0.000 0.000) 0.068 31.502 ( -0.042 0.000 0.000) 0.042 31.592 ( 3.856 0.000 0.000) 3.856 32.442 ( -8.021 0.000 0.000) 8.021 32.541 ( 9.512 0.000 0.000) 9.512 32.965 ( 0.069 0.000 0.000) 0.069 33.120 ( 3.286 0.000 0.000) 3.286 33.629 ( -2.883 0.000 0.000) 2.883 ======================= Grid point 2 (3/60) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.865 ( 18.128 0.000 0.000) 18.128 0.866 ( 18.360 0.000 0.000) 18.360 1.361 ( 0.529 0.000 0.000) 0.529 1.380 ( -3.277 0.000 0.000) 3.277 1.476 ( 28.647 0.000 0.000) 28.647 1.687 ( 4.175 0.000 0.000) 4.175 1.743 ( -0.163 0.000 0.000) 0.163 1.767 ( 4.585 0.000 0.000) 4.585 1.811 ( -3.651 0.000 0.000) 3.651 1.843 ( -4.267 0.000 0.000) 4.267 1.958 ( -0.655 0.000 0.000) 0.655 2.001 ( -1.715 0.000 0.000) 1.715 2.031 ( -4.711 0.000 0.000) 4.711 2.154 ( 1.412 0.000 0.000) 1.412 2.224 ( -1.873 0.000 0.000) 1.873 2.256 ( 2.834 0.000 0.000) 2.834 2.260 ( 3.235 0.000 0.000) 3.235 2.386 ( 3.377 0.000 0.000) 3.377 2.403 ( -2.311 0.000 0.000) 2.311 2.521 ( 0.937 0.000 0.000) 0.937 2.572 ( -2.855 0.000 0.000) 2.855 2.610 ( -0.731 0.000 0.000) 0.731 2.615 ( -0.498 0.000 0.000) 0.498 2.664 ( -16.339 0.000 0.000) 16.339 2.891 ( 12.236 0.000 0.000) 12.236 2.933 ( -0.362 0.000 0.000) 0.362 2.955 ( 1.795 0.000 0.000) 1.795 2.968 ( 2.672 0.000 0.000) 2.672 3.114 ( -7.988 0.000 0.000) 7.988 3.173 ( 3.297 0.000 0.000) 3.297 3.183 ( -0.961 0.000 0.000) 0.961 3.213 ( -0.759 0.000 0.000) 0.759 3.276 ( -1.967 0.000 0.000) 1.967 3.280 ( -2.798 0.000 0.000) 2.798 3.480 ( 2.024 0.000 0.000) 2.024 3.563 ( 6.670 0.000 0.000) 6.670 3.564 ( -2.260 0.000 0.000) 2.260 3.602 ( 0.953 0.000 0.000) 0.953 3.670 ( -1.659 0.000 0.000) 1.659 3.687 ( -2.385 0.000 0.000) 2.385 3.692 ( -1.928 0.000 0.000) 1.928 3.783 ( -0.716 0.000 0.000) 0.716 3.802 ( 0.121 0.000 0.000) 0.121 3.804 ( -0.002 0.000 0.000) 0.002 4.134 ( 0.220 0.000 0.000) 0.220 4.169 ( -2.017 0.000 0.000) 2.017 4.534 ( 13.086 0.000 0.000) 13.086 5.085 ( -10.929 0.000 0.000) 10.929 12.665 ( 0.943 0.000 0.000) 0.943 12.721 ( -1.609 0.000 0.000) 1.609 12.779 ( 2.482 0.000 0.000) 2.482 12.801 ( 0.969 0.000 0.000) 0.969 12.803 ( 0.843 0.000 0.000) 0.843 12.862 ( -0.973 0.000 0.000) 0.973 12.863 ( -0.817 0.000 0.000) 0.817 12.869 ( -1.006 0.000 0.000) 1.006 17.358 ( 0.522 0.000 0.000) 0.522 17.395 ( -0.508 0.000 0.000) 0.508 17.432 ( -0.347 0.000 0.000) 0.347 17.482 ( -2.901 0.000 0.000) 2.901 17.497 ( 0.688 0.000 0.000) 0.688 17.503 ( 0.437 0.000 0.000) 0.437 17.527 ( -0.459 0.000 0.000) 0.459 17.534 ( -0.760 0.000 0.000) 0.760 17.677 ( 2.139 0.000 0.000) 2.139 17.730 ( 0.327 0.000 0.000) 0.327 17.814 ( -0.526 0.000 0.000) 0.526 17.827 ( -0.895 0.000 0.000) 0.895 27.842 ( 0.113 0.000 0.000) 0.113 27.845 ( 0.130 0.000 0.000) 0.130 27.848 ( -0.083 0.000 0.000) 0.083 27.851 ( -0.056 0.000 0.000) 0.056 31.200 ( 2.114 0.000 0.000) 2.114 31.315 ( -3.070 0.000 0.000) 3.070 31.451 ( 0.393 0.000 0.000) 0.393 31.467 ( -0.282 0.000 0.000) 0.282 31.500 ( -0.039 0.000 0.000) 0.039 31.501 ( -0.059 0.000 0.000) 0.059 31.720 ( 8.360 0.000 0.000) 8.360 32.214 ( -12.594 0.000 0.000) 12.594 32.758 ( 9.396 0.000 0.000) 9.396 32.959 ( -1.005 0.000 0.000) 1.005 33.226 ( 6.621 0.000 0.000) 6.621 33.536 ( -5.823 0.000 0.000) 5.823 ======================= Grid point 3 (4/60) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.202 ( -12.937 0.000 0.000) 12.937 1.202 ( 12.937 0.000 0.000) 12.937 1.206 ( -12.893 0.000 0.000) 12.893 1.206 ( 12.893 0.000 0.000) 12.893 1.749 ( -1.016 0.000 0.000) 1.016 1.749 ( 1.016 0.000 0.000) 1.016 1.755 ( -1.768 0.000 0.000) 1.768 1.755 ( 1.768 0.000 0.000) 1.768 1.906 ( -6.600 0.000 0.000) 6.600 1.906 ( 6.600 0.000 0.000) 6.600 1.956 ( -2.376 0.000 0.000) 2.376 1.956 ( 2.376 0.000 0.000) 2.376 2.102 ( -22.463 0.000 0.000) 22.463 2.102 ( 22.463 0.000 0.000) 22.463 2.188 ( -1.630 0.000 0.000) 1.630 2.188 ( 1.630 0.000 0.000) 1.630 2.301 ( -0.524 0.000 0.000) 0.524 2.301 ( 0.524 0.000 0.000) 0.524 2.461 ( -3.736 0.000 0.000) 3.736 2.461 ( 3.736 0.000 0.000) 3.736 2.536 ( -0.747 0.000 0.000) 0.747 2.536 ( 0.747 0.000 0.000) 0.747 2.606 ( -0.252 0.000 0.000) 0.252 2.606 ( 0.252 0.000 0.000) 0.252 2.974 ( -4.079 0.000 0.000) 4.079 2.974 ( 4.079 0.000 0.000) 4.079 2.986 ( -0.747 0.000 0.000) 0.747 2.986 ( 0.747 0.000 0.000) 0.747 3.127 ( -8.060 0.000 0.000) 8.060 3.127 ( 8.060 0.000 0.000) 8.060 3.190 ( -1.202 0.000 0.000) 1.202 3.190 ( 1.202 0.000 0.000) 1.202 3.244 ( -0.629 0.000 0.000) 0.629 3.244 ( 0.629 0.000 0.000) 0.629 3.520 ( -1.863 0.000 0.000) 1.863 3.520 ( 1.863 0.000 0.000) 1.863 3.632 ( -1.743 0.000 0.000) 1.743 3.632 ( 1.743 0.000 0.000) 1.743 3.667 ( -0.263 0.000 0.000) 0.263 3.667 ( 0.263 0.000 0.000) 0.263 3.708 ( -6.120 0.000 0.000) 6.120 3.708 ( 6.120 0.000 0.000) 6.120 3.803 ( -0.053 0.000 0.000) 0.053 3.803 ( 0.053 0.000 0.000) 0.053 4.138 ( -0.630 0.000 0.000) 0.630 4.138 ( 0.630 0.000 0.000) 0.630 4.821 ( -13.459 0.000 0.000) 13.459 4.821 ( 13.459 0.000 0.000) 13.459 12.689 ( -1.347 0.000 0.000) 1.347 12.689 ( 1.347 0.000 0.000) 1.347 12.815 ( -0.002 0.000 0.000) 0.002 12.815 ( 0.002 0.000 0.000) 0.002 12.829 ( -2.054 0.000 0.000) 2.054 12.829 ( 2.054 0.000 0.000) 2.054 12.853 ( -0.177 0.000 0.000) 0.177 12.853 ( 0.177 0.000 0.000) 0.177 17.377 ( -1.096 0.000 0.000) 1.096 17.377 ( 1.096 0.000 0.000) 1.096 17.438 ( -1.060 0.000 0.000) 1.060 17.438 ( 1.060 0.000 0.000) 1.060 17.510 ( -0.159 0.000 0.000) 0.159 17.510 ( 0.159 0.000 0.000) 0.159 17.520 ( -0.162 0.000 0.000) 0.162 17.520 ( 0.162 0.000 0.000) 0.162 17.718 ( -1.483 0.000 0.000) 1.483 17.718 ( 1.483 0.000 0.000) 1.483 17.812 ( -0.384 0.000 0.000) 0.384 17.812 ( 0.384 0.000 0.000) 0.384 27.845 ( -0.154 0.000 0.000) 0.154 27.845 ( 0.154 0.000 0.000) 0.154 27.849 ( -0.165 0.000 0.000) 0.165 27.849 ( 0.165 0.000 0.000) 0.165 31.252 ( -2.748 0.000 0.000) 2.748 31.252 ( 2.748 0.000 0.000) 2.748 31.459 ( -0.406 0.000 0.000) 0.406 31.459 ( 0.406 0.000 0.000) 0.406 31.500 ( -0.030 0.000 0.000) 0.030 31.500 ( 0.030 0.000 0.000) 0.030 31.942 ( -12.177 0.000 0.000) 12.177 31.942 ( 12.177 0.000 0.000) 12.177 32.906 ( -4.439 0.000 0.000) 4.439 32.906 ( 4.439 0.000 0.000) 4.439 33.387 ( -7.871 0.000 0.000) 7.871 33.387 ( 7.871 0.000 0.000) 7.871 ======================= Grid point 7 (5/60) ======================= q-point: ( 0.00 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.426 ( 0.000 19.936 0.000) 19.936 0.444 ( 0.000 20.883 0.000) 20.883 0.752 ( 0.000 33.640 0.000) 33.640 1.284 ( 0.000 3.901 0.000) 3.901 1.420 ( 0.000 7.535 0.000) 7.535 1.572 ( 0.000 1.324 0.000) 1.324 1.703 ( 0.000 2.057 0.000) 2.057 1.758 ( 0.000 0.136 0.000) 0.136 1.910 ( 0.000 -2.963 0.000) 2.963 1.930 ( 0.000 -1.400 0.000) 1.400 2.022 ( 0.000 1.788 0.000) 1.788 2.098 ( 0.000 -0.529 0.000) 0.529 2.133 ( 0.000 0.164 0.000) 0.164 2.134 ( 0.000 1.681 0.000) 1.681 2.136 ( 0.000 -1.108 0.000) 1.108 2.201 ( 0.000 5.454 0.000) 5.454 2.291 ( 0.000 -3.478 0.000) 3.478 2.427 ( 0.000 -0.596 0.000) 0.596 2.443 ( 0.000 -1.400 0.000) 1.400 2.472 ( 0.000 -0.884 0.000) 0.884 2.510 ( 0.000 8.097 0.000) 8.097 2.599 ( 0.000 -5.548 0.000) 5.548 2.650 ( 0.000 -3.017 0.000) 3.017 2.842 ( 0.000 4.928 0.000) 4.928 2.857 ( 0.000 2.952 0.000) 2.952 2.899 ( 0.000 0.348 0.000) 0.348 2.999 ( 0.000 3.972 0.000) 3.972 3.040 ( 0.000 -1.173 0.000) 1.173 3.188 ( 0.000 2.521 0.000) 2.521 3.213 ( 0.000 -1.464 0.000) 1.464 3.255 ( 0.000 3.441 0.000) 3.441 3.275 ( 0.000 -6.690 0.000) 6.690 3.350 ( 0.000 2.246 0.000) 2.246 3.360 ( 0.000 6.417 0.000) 6.417 3.425 ( 0.000 1.824 0.000) 1.824 3.434 ( 0.000 0.425 0.000) 0.425 3.597 ( 0.000 -1.578 0.000) 1.578 3.618 ( 0.000 -2.511 0.000) 2.511 3.647 ( 0.000 -2.098 0.000) 2.098 3.666 ( 0.000 6.192 0.000) 6.192 3.746 ( 0.000 -5.150 0.000) 5.150 3.836 ( 0.000 0.112 0.000) 0.112 3.844 ( 0.000 2.809 0.000) 2.809 3.863 ( 0.000 1.337 0.000) 1.337 4.035 ( 0.000 1.040 0.000) 1.040 4.208 ( 0.000 -1.249 0.000) 1.249 4.266 ( 0.000 -5.236 0.000) 5.236 5.144 ( 0.000 -6.474 0.000) 6.474 12.641 ( 0.000 -0.240 0.000) 0.240 12.700 ( 0.000 -1.015 0.000) 1.015 12.744 ( 0.000 -1.311 0.000) 1.311 12.800 ( 0.000 2.073 0.000) 2.073 12.824 ( 0.000 2.830 0.000) 2.830 12.831 ( 0.000 -2.233 0.000) 2.233 12.903 ( 0.000 1.544 0.000) 1.544 12.931 ( 0.000 2.134 0.000) 2.134 17.360 ( 0.000 0.238 0.000) 0.238 17.382 ( 0.000 -3.254 0.000) 3.254 17.404 ( 0.000 0.112 0.000) 0.112 17.465 ( 0.000 -0.996 0.000) 0.996 17.537 ( 0.000 0.042 0.000) 0.042 17.570 ( 0.000 0.958 0.000) 0.958 17.573 ( 0.000 4.353 0.000) 4.353 17.625 ( 0.000 0.623 0.000) 0.623 17.628 ( 0.000 1.305 0.000) 1.305 17.684 ( 0.000 -0.875 0.000) 0.875 17.746 ( 0.000 -0.313 0.000) 0.313 17.837 ( 0.000 -1.475 0.000) 1.475 27.837 ( 0.000 -0.119 0.000) 0.119 27.841 ( 0.000 0.002 0.000) 0.002 27.846 ( 0.000 -0.253 0.000) 0.253 27.849 ( 0.000 0.012 0.000) 0.012 31.152 ( 0.000 0.028 0.000) 0.028 31.381 ( 0.000 -2.418 0.000) 2.418 31.505 ( 0.000 5.716 0.000) 5.716 31.512 ( 0.000 0.542 0.000) 0.542 31.520 ( 0.000 -2.770 0.000) 2.770 31.563 ( 0.000 4.626 0.000) 4.626 31.976 ( 0.000 3.268 0.000) 3.268 32.427 ( 0.000 0.118 0.000) 0.118 32.497 ( 0.000 -3.062 0.000) 3.062 32.948 ( 0.000 -4.315 0.000) 4.315 33.026 ( 0.000 -5.448 0.000) 5.448 33.266 ( 0.000 -0.652 0.000) 0.652 ======================= Grid point 8 (6/60) ======================= q-point: ( 0.17 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.498 ( 12.787 11.560 0.000) 17.238 0.615 ( 14.790 13.607 0.000) 20.097 1.138 ( 25.686 25.534 0.000) 36.218 1.344 ( 4.814 3.515 0.000) 5.961 1.443 ( 1.813 6.242 0.000) 6.500 1.641 ( 4.849 3.940 0.000) 6.248 1.713 ( 1.751 1.164 0.000) 2.102 1.749 ( -1.018 -0.268 0.000) 1.053 1.886 ( -2.542 -1.682 0.000) 3.049 1.935 ( 0.338 -0.194 0.000) 0.390 2.013 ( -5.081 -0.261 0.000) 5.087 2.028 ( 0.130 1.659 0.000) 1.664 2.131 ( 0.756 -0.204 0.000) 0.783 2.150 ( 0.077 -0.110 0.000) 0.134 2.171 ( 2.515 -0.911 0.000) 2.675 2.190 ( -0.648 4.823 0.000) 4.867 2.277 ( -1.087 -1.236 0.000) 1.646 2.366 ( -3.534 4.773 0.000) 5.939 2.423 ( -0.140 -0.263 0.000) 0.298 2.504 ( 3.325 -0.707 0.000) 3.399 2.569 ( -2.328 -4.655 0.000) 5.205 2.631 ( 6.467 1.226 0.000) 6.582 2.633 ( -1.166 -2.215 0.000) 2.503 2.739 ( -2.193 6.781 0.000) 7.126 2.909 ( 3.743 2.078 0.000) 4.281 2.920 ( 1.321 0.964 0.000) 1.636 2.984 ( -6.583 0.804 0.000) 6.632 3.008 ( -4.445 3.978 0.000) 5.965 3.074 ( 1.539 -0.023 0.000) 1.539 3.223 ( -1.338 -3.774 0.000) 4.004 3.226 ( -1.924 0.926 0.000) 2.135 3.299 ( -0.933 1.469 0.000) 1.740 3.335 ( -6.546 1.811 0.000) 6.792 3.336 ( -1.903 3.440 0.000) 3.931 3.374 ( 2.732 -2.176 0.000) 3.492 3.495 ( 4.181 3.376 0.000) 5.374 3.608 ( -0.401 -1.836 0.000) 1.880 3.625 ( 0.458 -2.493 0.000) 2.535 3.667 ( 0.324 5.911 0.000) 5.920 3.714 ( -2.540 -3.893 0.000) 4.648 3.732 ( 4.090 -1.328 0.000) 4.301 3.814 ( -1.997 0.803 0.000) 2.153 3.839 ( -0.949 2.341 0.000) 2.526 3.846 ( -0.096 3.943 0.000) 3.945 4.094 ( 2.808 -0.674 0.000) 2.888 4.190 ( -3.568 -2.027 0.000) 4.103 4.273 ( 6.841 -2.074 0.000) 7.148 5.139 ( -3.398 -9.511 0.000) 10.100 12.645 ( 0.542 -0.240 0.000) 0.593 12.717 ( 1.586 -1.203 0.000) 1.990 12.735 ( -0.803 -1.134 0.000) 1.389 12.806 ( 0.567 2.004 0.000) 2.083 12.825 ( 0.191 2.804 0.000) 2.810 12.836 ( 0.259 -2.081 0.000) 2.097 12.909 ( -0.133 2.065 0.000) 2.069 12.920 ( -0.992 1.912 0.000) 2.154 17.355 ( -0.284 -0.015 0.000) 0.284 17.362 ( -1.366 -1.466 0.000) 2.004 17.385 ( 0.209 -2.780 0.000) 2.788 17.472 ( -0.296 -1.462 0.000) 1.492 17.532 ( -0.517 0.035 0.000) 0.518 17.538 ( -1.570 0.679 0.000) 1.711 17.552 ( -1.216 3.117 0.000) 3.346 17.586 ( -2.302 1.083 0.000) 2.543 17.660 ( 2.300 2.160 0.000) 3.155 17.711 ( 1.584 -0.466 0.000) 1.651 17.807 ( 2.171 -0.894 0.000) 2.348 17.829 ( -0.681 -1.440 0.000) 1.593 27.839 ( 0.093 -0.245 0.000) 0.262 27.840 ( -0.026 -0.039 0.000) 0.047 27.848 ( 0.095 -0.222 0.000) 0.241 27.848 ( -0.017 -0.001 0.000) 0.017 31.162 ( 1.068 -0.082 0.000) 1.071 31.356 ( -2.025 -1.761 0.000) 2.683 31.486 ( -1.664 2.088 0.000) 2.670 31.500 ( -0.963 0.212 0.000) 0.986 31.532 ( 0.731 2.353 0.000) 2.464 31.609 ( 4.876 3.124 0.000) 5.791 31.753 ( -9.645 15.490 0.000) 18.248 32.447 ( -5.282 0.484 0.000) 5.305 32.532 ( 8.597 -0.752 0.000) 8.630 32.904 ( -1.905 -5.423 0.000) 5.748 33.062 ( 3.370 -5.334 0.000) 6.309 33.432 ( 4.913 -11.259 0.000) 12.284 ======================= Grid point 9 (7/60) ======================= q-point: ( 0.33 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.862 ( 18.308 2.616 0.000) 18.494 0.959 ( 16.298 8.365 0.000) 18.319 1.412 ( -0.503 4.581 0.000) 4.609 1.432 ( -4.995 4.154 0.000) 6.497 1.692 ( 20.175 15.840 0.000) 25.650 1.706 ( 1.944 1.694 0.000) 2.579 1.721 ( 3.419 0.778 0.000) 3.506 1.807 ( 2.948 0.734 0.000) 3.038 1.842 ( 2.633 5.534 0.000) 6.128 1.903 ( -1.914 2.978 0.000) 3.540 1.965 ( -0.365 0.601 0.000) 0.703 2.017 ( -1.351 1.635 0.000) 2.121 2.131 ( -5.084 4.194 0.000) 6.590 2.136 ( -0.043 -1.230 0.000) 1.231 2.140 ( -0.488 -0.375 0.000) 0.615 2.244 ( 3.135 -0.867 0.000) 3.253 2.279 ( 1.773 1.456 0.000) 2.294 2.363 ( 2.097 -1.782 0.000) 2.752 2.420 ( -0.827 0.576 0.000) 1.008 2.533 ( -0.432 -2.456 0.000) 2.494 2.549 ( 0.867 0.342 0.000) 0.932 2.591 ( -4.729 -1.103 0.000) 4.856 2.659 ( -0.662 3.613 0.000) 3.674 2.746 ( -11.074 5.682 0.000) 12.446 2.859 ( 7.363 -2.260 0.000) 7.702 2.939 ( -1.926 0.539 0.000) 2.000 2.965 ( 3.910 1.776 0.000) 4.294 2.987 ( 2.664 1.482 0.000) 3.048 3.134 ( -6.211 1.288 0.000) 6.344 3.135 ( 1.597 -1.730 0.000) 2.354 3.217 ( -0.736 -2.974 0.000) 3.063 3.226 ( -2.398 1.096 0.000) 2.637 3.250 ( -1.055 2.946 0.000) 3.130 3.305 ( -1.772 3.422 0.000) 3.854 3.467 ( 5.204 -1.895 0.000) 5.538 3.552 ( 1.249 0.371 0.000) 1.303 3.569 ( -2.203 -0.001 0.000) 2.203 3.625 ( -0.645 -3.554 0.000) 3.612 3.651 ( -1.588 -2.343 0.000) 2.830 3.707 ( 2.116 6.693 0.000) 7.019 3.746 ( -3.318 -1.443 0.000) 3.618 3.791 ( 0.069 4.025 0.000) 4.025 3.834 ( 0.250 2.590 0.000) 2.602 3.841 ( -0.109 3.834 0.000) 3.836 4.120 ( 0.152 -1.049 0.000) 1.060 4.138 ( -1.633 -2.281 0.000) 2.806 4.483 ( 11.852 -4.582 0.000) 12.706 4.991 ( -9.831 -8.262 0.000) 12.842 12.662 ( 1.004 -0.190 0.000) 1.022 12.713 ( -1.209 -0.606 0.000) 1.352 12.761 ( 2.353 -1.498 0.000) 2.789 12.823 ( 0.973 1.891 0.000) 2.127 12.828 ( -0.263 0.456 0.000) 0.526 12.842 ( 0.515 0.415 0.000) 0.662 12.891 ( -1.571 1.510 0.000) 2.180 12.895 ( -1.029 2.510 0.000) 2.713 17.354 ( 0.249 -2.769 0.000) 2.781 17.355 ( 0.286 -0.109 0.000) 0.305 17.389 ( 0.249 -2.546 0.000) 2.559 17.447 ( -1.956 -1.586 0.000) 2.519 17.512 ( -0.717 0.254 0.000) 0.761 17.517 ( -0.719 0.211 0.000) 0.750 17.535 ( -0.358 1.573 0.000) 1.613 17.549 ( -1.119 1.059 0.000) 1.541 17.712 ( 2.399 2.594 0.000) 3.533 17.740 ( 1.100 0.026 0.000) 1.100 17.812 ( -0.776 -1.297 0.000) 1.512 17.821 ( -0.486 0.628 0.000) 0.794 27.841 ( 0.138 -0.228 0.000) 0.267 27.841 ( 0.114 -0.137 0.000) 0.178 27.847 ( -0.081 -0.005 0.000) 0.081 27.849 ( -0.058 -0.204 0.000) 0.212 31.197 ( 2.091 -0.229 0.000) 2.104 31.305 ( -2.646 -0.778 0.000) 2.758 31.459 ( -0.659 -0.137 0.000) 0.673 31.477 ( -1.115 -0.564 0.000) 1.250 31.547 ( 0.866 4.440 0.000) 4.524 31.627 ( -3.535 11.136 0.000) 11.684 31.766 ( 9.608 4.394 0.000) 10.565 32.266 ( -11.277 5.022 0.000) 12.345 32.722 ( 7.931 -3.123 0.000) 8.524 32.878 ( -0.878 -7.387 0.000) 7.439 33.169 ( 6.541 -5.190 0.000) 8.350 33.436 ( -3.375 -8.231 0.000) 8.896 ======================= Grid point 10 (8/60) ======================= q-point: (-0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.216 ( -14.251 1.971 0.000) 14.387 1.216 ( 14.251 1.971 0.000) 14.387 1.269 ( -11.906 5.804 0.000) 13.246 1.269 ( 11.906 5.804 0.000) 13.246 1.713 ( -0.678 -0.142 0.000) 0.693 1.713 ( 0.678 -0.142 0.000) 0.693 1.851 ( -2.247 4.273 0.000) 4.828 1.851 ( 2.247 4.273 0.000) 4.828 1.950 ( -2.186 1.851 0.000) 2.864 1.950 ( 2.186 1.851 0.000) 2.864 2.009 ( -3.721 6.448 0.000) 7.445 2.009 ( 3.721 6.448 0.000) 7.445 2.119 ( -3.824 -1.234 0.000) 4.018 2.119 ( 3.824 -1.234 0.000) 4.018 2.217 ( -12.220 6.301 0.000) 13.749 2.217 ( 12.220 6.301 0.000) 13.749 2.316 ( -3.522 2.305 0.000) 4.209 2.316 ( 3.522 2.305 0.000) 4.209 2.428 ( -4.094 -3.003 0.000) 5.077 2.428 ( 4.094 -3.003 0.000) 5.077 2.546 ( -0.879 -0.063 0.000) 0.881 2.546 ( 0.879 -0.063 0.000) 0.881 2.654 ( -0.483 3.946 0.000) 3.975 2.654 ( 0.483 3.946 0.000) 3.975 2.923 ( -0.451 -3.027 0.000) 3.060 2.923 ( 0.451 -3.027 0.000) 3.060 3.031 ( -2.459 1.850 0.000) 3.077 3.031 ( 2.459 1.850 0.000) 3.077 3.101 ( -5.227 -0.677 0.000) 5.271 3.101 ( 5.227 -0.677 0.000) 5.271 3.197 ( -0.246 -0.726 0.000) 0.766 3.197 ( 0.246 -0.726 0.000) 0.766 3.266 ( -1.685 3.616 0.000) 3.989 3.266 ( 1.685 3.616 0.000) 3.989 3.532 ( -1.167 0.843 0.000) 1.440 3.532 ( 1.167 0.843 0.000) 1.440 3.605 ( -2.071 -3.851 0.000) 4.373 3.605 ( 2.071 -3.851 0.000) 4.373 3.658 ( -3.591 -2.421 0.000) 4.331 3.658 ( 3.591 -2.421 0.000) 4.331 3.759 ( -2.433 6.672 0.000) 7.102 3.759 ( 2.433 6.672 0.000) 7.102 3.840 ( -0.174 2.893 0.000) 2.898 3.840 ( 0.174 2.893 0.000) 2.898 4.120 ( -0.172 -1.417 0.000) 1.427 4.120 ( 0.172 -1.417 0.000) 1.427 4.747 ( -12.498 -6.668 0.000) 14.165 4.747 ( 12.498 -6.668 0.000) 14.165 12.686 ( -1.230 -0.237 0.000) 1.252 12.686 ( 1.230 -0.237 0.000) 1.252 12.807 ( -1.703 -1.499 0.000) 2.269 12.807 ( 1.703 -1.499 0.000) 2.269 12.845 ( -0.915 2.059 0.000) 2.253 12.845 ( 0.915 2.059 0.000) 2.253 12.873 ( -0.590 1.924 0.000) 2.012 12.873 ( 0.590 1.924 0.000) 2.012 17.360 ( -0.072 -1.578 0.000) 1.580 17.360 ( 0.072 -1.578 0.000) 1.580 17.406 ( -1.498 -1.767 0.000) 2.317 17.406 ( 1.498 -1.767 0.000) 2.317 17.507 ( -0.174 -0.129 0.000) 0.217 17.507 ( 0.174 -0.129 0.000) 0.217 17.535 ( -0.317 1.144 0.000) 1.187 17.535 ( 0.317 1.144 0.000) 1.187 17.749 ( -0.660 1.700 0.000) 1.824 17.749 ( 0.660 1.700 0.000) 1.824 17.805 ( -0.405 -0.284 0.000) 0.494 17.805 ( 0.405 -0.284 0.000) 0.494 27.844 ( -0.048 -0.214 0.000) 0.220 27.844 ( 0.048 -0.214 0.000) 0.220 27.846 ( -0.082 -0.079 0.000) 0.114 27.846 ( 0.082 -0.079 0.000) 0.114 31.248 ( -2.638 -0.354 0.000) 2.662 31.248 ( 2.638 -0.354 0.000) 2.662 31.458 ( -0.521 -0.960 0.000) 1.092 31.458 ( 0.521 -0.960 0.000) 1.092 31.574 ( -1.759 6.986 0.000) 7.204 31.574 ( 1.759 6.986 0.000) 7.204 32.005 ( -12.407 5.743 0.000) 13.671 32.005 ( 12.407 5.743 0.000) 13.671 32.841 ( -3.254 -5.834 0.000) 6.680 32.841 ( 3.254 -5.834 0.000) 6.680 33.320 ( -6.955 -5.928 0.000) 9.138 33.320 ( 6.955 -5.928 0.000) 9.138 ======================= Grid point 14 (9/60) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.823 ( 0.000 17.743 0.000) 17.743 0.862 ( 0.000 18.792 0.000) 18.792 1.249 ( 0.000 10.933 0.000) 10.933 1.536 ( 0.000 21.078 0.000) 21.078 1.617 ( 0.000 10.398 0.000) 10.398 1.618 ( 0.000 3.337 0.000) 3.337 1.746 ( 0.000 2.188 0.000) 2.188 1.759 ( 0.000 0.385 0.000) 0.385 1.817 ( 0.000 -5.938 0.000) 5.938 1.903 ( 0.000 -0.283 0.000) 0.283 2.025 ( 0.000 -2.057 0.000) 2.057 2.107 ( 0.000 1.684 0.000) 1.684 2.139 ( 0.000 -1.788 0.000) 1.788 2.145 ( 0.000 0.369 0.000) 0.369 2.148 ( 0.000 2.282 0.000) 2.282 2.208 ( 0.000 -3.796 0.000) 3.796 2.256 ( 0.000 -1.416 0.000) 1.416 2.417 ( 0.000 0.146 0.000) 0.146 2.421 ( 0.000 0.365 0.000) 0.365 2.441 ( 0.000 -1.481 0.000) 1.481 2.475 ( 0.000 -5.318 0.000) 5.318 2.571 ( 0.000 -3.831 0.000) 3.831 2.730 ( 0.000 8.336 0.000) 8.336 2.907 ( 0.000 -0.276 0.000) 0.276 2.957 ( 0.000 5.646 0.000) 5.646 2.975 ( 0.000 8.869 0.000) 8.869 3.040 ( 0.000 1.950 0.000) 1.950 3.080 ( 0.000 1.638 0.000) 1.638 3.098 ( 0.000 -7.297 0.000) 7.297 3.181 ( 0.000 -0.669 0.000) 0.669 3.266 ( 0.000 2.747 0.000) 2.747 3.361 ( 0.000 5.202 0.000) 5.202 3.389 ( 0.000 1.495 0.000) 1.495 3.429 ( 0.000 -3.089 0.000) 3.089 3.440 ( 0.000 0.573 0.000) 0.573 3.476 ( 0.000 3.232 0.000) 3.232 3.554 ( 0.000 -0.563 0.000) 0.563 3.563 ( 0.000 -1.038 0.000) 1.038 3.618 ( 0.000 -5.763 0.000) 5.763 3.644 ( 0.000 0.581 0.000) 0.581 3.810 ( 0.000 6.907 0.000) 6.907 3.845 ( 0.000 0.903 0.000) 0.903 3.886 ( 0.000 1.091 0.000) 1.091 3.904 ( 0.000 2.453 0.000) 2.453 4.066 ( 0.000 1.839 0.000) 1.839 4.135 ( 0.000 -6.188 0.000) 6.188 4.182 ( 0.000 -1.062 0.000) 1.062 4.946 ( 0.000 -12.281 0.000) 12.281 12.637 ( 0.000 -0.102 0.000) 0.102 12.676 ( 0.000 -1.127 0.000) 1.127 12.720 ( 0.000 -0.916 0.000) 0.916 12.785 ( 0.000 -2.156 0.000) 2.156 12.855 ( 0.000 2.937 0.000) 2.937 12.892 ( 0.000 3.401 0.000) 3.401 12.938 ( 0.000 1.584 0.000) 1.584 12.973 ( 0.000 1.757 0.000) 1.757 17.340 ( 0.000 -0.744 0.000) 0.744 17.368 ( 0.000 0.480 0.000) 0.480 17.412 ( 0.000 0.657 0.000) 0.657 17.453 ( 0.000 -0.041 0.000) 0.041 17.545 ( 0.000 0.785 0.000) 0.785 17.577 ( 0.000 -0.151 0.000) 0.151 17.641 ( 0.000 1.953 0.000) 1.953 17.646 ( 0.000 1.189 0.000) 1.189 17.659 ( 0.000 -1.524 0.000) 1.524 17.659 ( 0.000 1.592 0.000) 1.592 17.734 ( 0.000 -0.866 0.000) 0.866 17.798 ( 0.000 -2.082 0.000) 2.082 27.836 ( 0.000 0.020 0.000) 0.020 27.841 ( 0.000 -0.254 0.000) 0.254 27.841 ( 0.000 -0.035 0.000) 0.035 27.848 ( 0.000 -0.026 0.000) 0.026 31.161 ( 0.000 1.100 0.000) 1.100 31.332 ( 0.000 -2.066 0.000) 2.066 31.445 ( 0.000 -4.099 0.000) 4.099 31.503 ( 0.000 -1.847 0.000) 1.847 31.652 ( 0.000 7.466 0.000) 7.466 31.673 ( 0.000 5.606 0.000) 5.606 32.054 ( 0.000 3.466 0.000) 3.466 32.409 ( 0.000 -5.124 0.000) 5.124 32.435 ( 0.000 0.797 0.000) 0.797 32.874 ( 0.000 -8.572 0.000) 8.572 32.875 ( 0.000 -1.272 0.000) 1.272 33.239 ( 0.000 -2.129 0.000) 2.129 ======================= Grid point 15 (10/60) ======================= q-point: ( 0.17 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.837 ( 2.838 18.019 0.000) 18.241 0.933 ( 9.535 15.595 0.000) 18.279 1.431 ( 9.478 6.259 0.000) 11.358 1.589 ( -0.546 6.556 0.000) 6.579 1.665 ( 11.466 16.839 0.000) 20.372 1.716 ( 2.019 0.076 0.000) 2.021 1.757 ( 1.675 3.486 0.000) 3.867 1.761 ( 4.935 6.419 0.000) 8.097 1.846 ( 2.516 -1.925 0.000) 3.168 1.938 ( 3.245 1.998 0.000) 3.811 2.026 ( -5.181 2.439 0.000) 5.726 2.081 ( 0.732 2.958 0.000) 3.047 2.110 ( 3.492 -1.868 0.000) 3.960 2.129 ( -2.067 -2.563 0.000) 3.293 2.182 ( -0.437 1.752 0.000) 1.806 2.199 ( -0.146 -4.189 0.000) 4.191 2.257 ( -0.280 1.163 0.000) 1.197 2.390 ( -1.395 -2.824 0.000) 3.150 2.442 ( 2.464 -1.588 0.000) 2.931 2.462 ( -0.848 -4.646 0.000) 4.723 2.498 ( 2.687 0.841 0.000) 2.816 2.581 ( 0.997 -1.981 0.000) 2.218 2.743 ( 0.851 8.147 0.000) 8.192 2.858 ( -4.614 6.209 0.000) 7.735 2.939 ( 1.904 -1.083 0.000) 2.190 3.001 ( 0.673 6.605 0.000) 6.640 3.008 ( -5.396 2.029 0.000) 5.765 3.074 ( -2.479 0.826 0.000) 2.613 3.089 ( 0.553 -7.231 0.000) 7.252 3.118 ( 0.415 5.024 0.000) 5.041 3.279 ( -4.216 3.623 0.000) 5.559 3.328 ( 2.928 -1.242 0.000) 3.181 3.353 ( -4.305 -0.285 0.000) 4.315 3.371 ( -2.303 3.024 0.000) 3.801 3.425 ( -3.125 3.775 0.000) 4.901 3.508 ( 2.044 -4.718 0.000) 5.141 3.552 ( 2.593 0.604 0.000) 2.662 3.598 ( -1.558 -4.769 0.000) 5.017 3.620 ( -1.643 0.115 0.000) 1.647 3.689 ( 3.761 -2.201 0.000) 4.358 3.821 ( 1.286 7.241 0.000) 7.354 3.834 ( -0.598 1.624 0.000) 1.731 3.895 ( 0.895 0.797 0.000) 1.198 3.897 ( -0.271 3.095 0.000) 3.106 4.091 ( 1.453 0.570 0.000) 1.561 4.125 ( -0.670 -3.303 0.000) 3.371 4.221 ( 4.155 -2.586 0.000) 4.894 4.909 ( -3.880 -12.554 0.000) 13.140 12.642 ( 0.542 -0.066 0.000) 0.546 12.689 ( 1.226 -1.329 0.000) 1.808 12.715 ( -0.459 -0.739 0.000) 0.870 12.790 ( 0.329 -2.243 0.000) 2.267 12.859 ( 0.441 2.882 0.000) 2.915 12.892 ( 0.112 3.362 0.000) 3.364 12.949 ( 0.519 1.596 0.000) 1.678 12.960 ( -1.151 1.783 0.000) 2.123 17.344 ( 0.364 -0.545 0.000) 0.655 17.361 ( -2.963 1.128 0.000) 3.171 17.366 ( -0.242 0.420 0.000) 0.485 17.454 ( -0.491 -0.245 0.000) 0.549 17.538 ( -0.677 0.631 0.000) 0.925 17.545 ( -1.863 0.106 0.000) 1.866 17.601 ( -2.199 0.245 0.000) 2.213 17.603 ( -1.977 1.739 0.000) 2.633 17.693 ( 1.729 -0.910 0.000) 1.953 17.704 ( 2.548 1.584 0.000) 3.000 17.789 ( 3.002 -1.101 0.000) 3.198 17.791 ( -0.571 -2.001 0.000) 2.081 27.836 ( 0.022 0.010 0.000) 0.024 27.839 ( -0.053 -0.132 0.000) 0.142 27.844 ( 0.115 -0.156 0.000) 0.194 27.848 ( -0.023 -0.022 0.000) 0.031 31.168 ( 0.772 0.845 0.000) 1.145 31.320 ( -1.059 -1.522 0.000) 1.854 31.453 ( -0.196 -3.519 0.000) 3.525 31.482 ( -1.749 -2.289 0.000) 2.881 31.639 ( 0.061 6.325 0.000) 6.325 31.719 ( 4.512 6.175 0.000) 7.648 31.988 ( -5.305 7.534 0.000) 9.214 32.453 ( 3.076 -0.895 0.000) 3.203 32.519 ( 6.613 -0.223 0.000) 6.617 32.788 ( -7.222 -3.411 0.000) 7.987 32.915 ( 3.777 -8.205 0.000) 9.033 33.258 ( 0.960 -6.204 0.000) 6.278 ======================= Grid point 16 (11/60) ======================= q-point: ( 0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.021 ( 12.696 11.729 0.000) 17.284 1.182 ( 12.781 12.073 0.000) 17.581 1.522 ( -6.828 3.946 0.000) 7.886 1.545 ( 0.619 7.718 0.000) 7.743 1.715 ( -0.431 0.524 0.000) 0.679 1.722 ( -0.129 -0.013 0.000) 0.130 1.873 ( 4.134 6.076 0.000) 7.349 1.942 ( -1.698 1.993 0.000) 2.619 1.953 ( 5.783 3.182 0.000) 6.601 1.967 ( 3.554 0.369 0.000) 3.573 2.074 ( -1.441 -1.595 0.000) 2.149 2.077 ( 0.604 3.327 0.000) 3.381 2.104 ( 14.505 15.340 0.000) 21.111 2.120 ( -2.955 0.076 0.000) 2.956 2.208 ( 2.510 0.211 0.000) 2.519 2.244 ( 5.499 1.531 0.000) 5.708 2.265 ( 1.213 -1.656 0.000) 2.053 2.371 ( -1.065 -4.803 0.000) 4.920 2.461 ( -2.204 6.095 0.000) 6.481 2.469 ( 1.805 -3.593 0.000) 4.021 2.521 ( 0.489 -1.421 0.000) 1.503 2.607 ( 0.930 1.795 0.000) 2.022 2.726 ( -1.538 4.431 0.000) 4.690 2.841 ( -9.256 2.307 0.000) 9.539 2.843 ( 1.332 1.191 0.000) 1.787 2.929 ( -3.462 -1.334 0.000) 3.710 3.031 ( 0.605 2.820 0.000) 2.885 3.038 ( 3.297 4.410 0.000) 5.506 3.129 ( 1.583 -1.509 0.000) 2.187 3.159 ( 1.918 1.807 0.000) 2.635 3.176 ( -5.334 3.038 0.000) 6.138 3.253 ( -3.602 1.113 0.000) 3.770 3.335 ( 0.434 3.385 0.000) 3.413 3.398 ( -0.782 4.630 0.000) 4.696 3.409 ( 3.748 -2.751 0.000) 4.650 3.514 ( -0.834 -5.623 0.000) 5.685 3.551 ( -1.337 -4.989 0.000) 5.165 3.573 ( -2.553 -0.898 0.000) 2.707 3.581 ( -0.393 0.335 0.000) 0.517 3.681 ( -3.628 -3.745 0.000) 5.215 3.854 ( 1.856 2.852 0.000) 3.403 3.862 ( 2.018 6.928 0.000) 7.216 3.900 ( 0.612 3.547 0.000) 3.599 3.917 ( 0.860 1.869 0.000) 2.058 4.105 ( -0.002 -0.048 0.000) 0.048 4.112 ( -0.536 0.124 0.000) 0.550 4.361 ( 8.578 -6.560 0.000) 10.799 4.775 ( -8.560 -11.828 0.000) 14.601 12.659 ( 1.007 -0.076 0.000) 1.010 12.701 ( -0.783 -0.391 0.000) 0.875 12.725 ( 2.004 -1.781 0.000) 2.681 12.790 ( -0.493 -2.295 0.000) 2.347 12.873 ( 0.835 2.724 0.000) 2.849 12.900 ( 0.727 3.163 0.000) 3.245 12.929 ( -1.592 1.941 0.000) 2.510 12.947 ( -0.705 2.147 0.000) 2.260 17.324 ( -0.426 0.244 0.000) 0.491 17.353 ( -0.417 -0.552 0.000) 0.692 17.361 ( 0.661 0.517 0.000) 0.839 17.429 ( -1.744 -0.223 0.000) 1.758 17.515 ( -0.887 0.181 0.000) 0.905 17.520 ( -0.812 0.374 0.000) 0.894 17.566 ( -1.045 0.383 0.000) 1.113 17.568 ( -1.182 1.250 0.000) 1.720 17.726 ( 1.359 -0.960 0.000) 1.664 17.755 ( 1.736 1.097 0.000) 2.053 17.780 ( 0.013 -1.546 0.000) 1.546 17.826 ( 0.422 -0.509 0.000) 0.662 27.837 ( 0.072 -0.062 0.000) 0.095 27.839 ( 0.029 -0.148 0.000) 0.151 27.845 ( 0.025 -0.112 0.000) 0.115 27.847 ( -0.068 -0.014 0.000) 0.069 31.196 ( 1.840 0.369 0.000) 1.877 31.289 ( -1.882 -0.616 0.000) 1.981 31.430 ( -1.251 -2.432 0.000) 2.735 31.442 ( -1.745 -2.825 0.000) 3.320 31.669 ( 2.635 6.619 0.000) 7.124 31.863 ( -5.948 10.208 0.000) 11.814 31.885 ( 10.812 5.881 0.000) 12.308 32.423 ( -8.990 9.753 0.000) 13.264 32.651 ( 4.641 -2.934 0.000) 5.490 32.676 ( -0.318 -11.173 0.000) 11.177 33.029 ( 6.573 -7.669 0.000) 10.101 33.250 ( -2.063 -8.811 0.000) 9.049 ======================= Grid point 17 (12/60) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.305 ( -12.780 6.494 0.000) 14.336 1.305 ( 12.780 6.494 0.000) 14.336 1.433 ( -9.865 9.382 0.000) 13.614 1.433 ( 9.865 9.382 0.000) 13.614 1.718 ( -0.298 0.169 0.000) 0.342 1.718 ( 0.298 0.169 0.000) 0.342 1.942 ( -1.768 5.390 0.000) 5.672 1.942 ( 1.768 5.390 0.000) 5.672 1.971 ( -1.675 0.975 0.000) 1.938 1.971 ( 1.675 0.975 0.000) 1.938 2.087 ( -1.065 -1.070 0.000) 1.510 2.087 ( 1.065 -1.070 0.000) 1.510 2.140 ( -3.675 2.119 0.000) 4.242 2.140 ( 3.675 2.119 0.000) 4.242 2.302 ( -1.151 -3.118 0.000) 3.323 2.302 ( 1.151 -3.118 0.000) 3.323 2.372 ( -2.465 5.157 0.000) 5.716 2.372 ( 2.465 5.157 0.000) 5.716 2.491 ( -6.946 3.753 0.000) 7.895 2.491 ( 6.946 3.753 0.000) 7.895 2.530 ( -4.606 5.391 0.000) 7.091 2.530 ( 4.606 5.391 0.000) 7.091 2.704 ( -0.327 -0.221 0.000) 0.395 2.704 ( 0.327 -0.221 0.000) 0.395 2.869 ( -1.706 -0.606 0.000) 1.811 2.869 ( 1.706 -0.606 0.000) 1.811 3.065 ( -2.469 1.831 0.000) 3.074 3.065 ( 2.469 1.831 0.000) 3.074 3.130 ( -1.777 2.506 0.000) 3.073 3.130 ( 1.777 2.506 0.000) 3.073 3.196 ( -1.985 1.263 0.000) 2.352 3.196 ( 1.985 1.263 0.000) 2.352 3.367 ( -2.061 5.394 0.000) 5.774 3.367 ( 2.061 5.394 0.000) 5.774 3.488 ( -2.512 -6.186 0.000) 6.676 3.488 ( 2.512 -6.186 0.000) 6.676 3.533 ( -0.255 -3.222 0.000) 3.232 3.533 ( 0.255 -3.222 0.000) 3.232 3.599 ( -2.876 -1.550 0.000) 3.267 3.599 ( 2.876 -1.550 0.000) 3.267 3.880 ( -0.351 3.873 0.000) 3.889 3.880 ( 0.351 3.873 0.000) 3.889 3.920 ( -0.718 4.280 0.000) 4.340 3.920 ( 0.718 4.280 0.000) 4.340 4.104 ( -0.130 0.425 0.000) 0.445 4.104 ( 0.130 0.425 0.000) 0.445 4.567 ( -10.331 -9.931 0.000) 14.330 4.567 ( 10.331 -9.931 0.000) 14.330 12.682 ( -1.053 -0.148 0.000) 1.063 12.682 ( 1.053 -0.148 0.000) 1.063 12.766 ( -1.675 -2.151 0.000) 2.726 12.766 ( 1.675 -2.151 0.000) 2.726 12.895 ( -1.258 2.492 0.000) 2.791 12.895 ( 1.258 2.492 0.000) 2.791 12.925 ( -1.190 2.592 0.000) 2.852 12.925 ( 1.190 2.592 0.000) 2.852 17.333 ( -0.969 -0.293 0.000) 1.013 17.333 ( 0.969 -0.293 0.000) 1.013 17.390 ( -1.748 0.047 0.000) 1.749 17.390 ( 1.748 0.047 0.000) 1.749 17.508 ( -0.211 0.284 0.000) 0.354 17.508 ( 0.211 0.284 0.000) 0.354 17.555 ( -0.013 0.657 0.000) 0.657 17.555 ( 0.013 0.657 0.000) 0.657 17.751 ( -0.972 -0.958 0.000) 1.365 17.751 ( 0.972 -0.958 0.000) 1.365 17.811 ( -1.598 0.207 0.000) 1.611 17.811 ( 1.598 0.207 0.000) 1.611 27.839 ( -0.043 -0.160 0.000) 0.166 27.839 ( 0.043 -0.160 0.000) 0.166 27.846 ( -0.056 -0.021 0.000) 0.059 27.846 ( 0.056 -0.021 0.000) 0.059 31.242 ( -2.337 -0.040 0.000) 2.338 31.242 ( 2.337 -0.040 0.000) 2.338 31.419 ( -0.302 -2.698 0.000) 2.715 31.419 ( 0.302 -2.698 0.000) 2.715 31.748 ( -4.720 8.745 0.000) 9.937 31.748 ( 4.720 8.745 0.000) 9.937 32.155 ( -13.865 7.208 0.000) 15.627 32.155 ( 13.865 7.208 0.000) 15.627 32.697 ( -0.172 -6.491 0.000) 6.493 32.697 ( 0.172 -6.491 0.000) 6.493 33.166 ( -5.644 -8.208 0.000) 9.961 33.166 ( 5.644 -8.208 0.000) 9.961 ======================= Grid point 21 (13/60) ======================= q-point: ( 0.00 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.159 ( 0.000 14.371 0.000) 14.371 1.215 ( 0.000 14.580 0.000) 14.580 1.419 ( 0.000 6.565 0.000) 6.565 1.655 ( 0.000 -9.166 0.000) 9.166 1.726 ( 0.000 6.993 0.000) 6.993 1.762 ( 0.000 0.146 0.000) 0.146 1.781 ( 0.000 1.417 0.000) 1.417 1.803 ( 0.000 3.337 0.000) 3.337 1.823 ( 0.000 8.012 0.000) 8.012 1.958 ( 0.000 -3.972 0.000) 3.972 1.981 ( 0.000 4.674 0.000) 4.674 2.054 ( 0.000 -5.714 0.000) 5.714 2.077 ( 0.000 -4.189 0.000) 4.189 2.124 ( 0.000 -2.464 0.000) 2.464 2.142 ( 0.000 -4.301 0.000) 4.301 2.178 ( 0.000 -4.545 0.000) 4.545 2.328 ( 0.000 15.538 0.000) 15.538 2.433 ( 0.000 1.503 0.000) 1.503 2.443 ( 0.000 0.806 0.000) 0.806 2.445 ( 0.000 3.554 0.000) 3.554 2.452 ( 0.000 3.060 0.000) 3.060 2.526 ( 0.000 -0.036 0.000) 0.036 2.797 ( 0.000 -0.999 0.000) 0.999 2.809 ( 0.000 -8.728 0.000) 8.728 2.936 ( 0.000 -4.666 0.000) 4.666 3.003 ( 0.000 -6.632 0.000) 6.632 3.072 ( 0.000 5.273 0.000) 5.273 3.171 ( 0.000 5.318 0.000) 5.318 3.173 ( 0.000 6.975 0.000) 6.975 3.227 ( 0.000 3.125 0.000) 3.125 3.298 ( 0.000 0.287 0.000) 0.287 3.342 ( 0.000 -3.552 0.000) 3.552 3.354 ( 0.000 -2.711 0.000) 2.711 3.439 ( 0.000 -5.021 0.000) 5.021 3.472 ( 0.000 2.446 0.000) 2.446 3.474 ( 0.000 3.208 0.000) 3.208 3.555 ( 0.000 -1.066 0.000) 1.066 3.566 ( 0.000 -0.886 0.000) 0.886 3.581 ( 0.000 2.657 0.000) 2.657 3.660 ( 0.000 0.067 0.000) 0.067 3.881 ( 0.000 2.604 0.000) 2.604 3.931 ( 0.000 4.172 0.000) 4.172 3.940 ( 0.000 5.957 0.000) 5.957 3.956 ( 0.000 2.146 0.000) 2.146 4.049 ( 0.000 -0.840 0.000) 0.840 4.109 ( 0.000 2.219 0.000) 2.219 4.167 ( 0.000 -0.487 0.000) 0.487 4.640 ( 0.000 -16.643 0.000) 16.643 12.637 ( 0.000 0.135 0.000) 0.135 12.656 ( 0.000 -0.808 0.000) 0.808 12.709 ( 0.000 -0.106 0.000) 0.106 12.744 ( 0.000 -1.688 0.000) 1.688 12.914 ( 0.000 2.527 0.000) 2.527 12.957 ( 0.000 2.651 0.000) 2.651 12.961 ( 0.000 0.447 0.000) 0.447 12.999 ( 0.000 0.663 0.000) 0.663 17.345 ( 0.000 0.891 0.000) 0.891 17.375 ( 0.000 0.032 0.000) 0.032 17.432 ( 0.000 1.210 0.000) 1.210 17.459 ( 0.000 0.348 0.000) 0.348 17.572 ( 0.000 1.746 0.000) 1.746 17.573 ( 0.000 0.002 0.000) 0.002 17.623 ( 0.000 -1.847 0.000) 1.847 17.651 ( 0.000 -0.906 0.000) 0.906 17.668 ( 0.000 0.928 0.000) 0.928 17.692 ( 0.000 1.540 0.000) 1.540 17.712 ( 0.000 -1.193 0.000) 1.193 17.757 ( 0.000 -1.730 0.000) 1.730 27.837 ( 0.000 -0.064 0.000) 0.064 27.839 ( 0.000 0.206 0.000) 0.206 27.840 ( 0.000 -0.096 0.000) 0.096 27.847 ( 0.000 -0.123 0.000) 0.123 31.207 ( 0.000 3.424 0.000) 3.424 31.302 ( 0.000 -0.684 0.000) 0.684 31.363 ( 0.000 -3.469 0.000) 3.469 31.426 ( 0.000 -5.291 0.000) 5.291 31.781 ( 0.000 4.289 0.000) 4.289 31.786 ( 0.000 4.745 0.000) 4.745 32.114 ( 0.000 2.737 0.000) 2.737 32.294 ( 0.000 -5.577 0.000) 5.577 32.467 ( 0.000 2.418 0.000) 2.418 32.692 ( 0.000 -8.298 0.000) 8.298 32.921 ( 0.000 5.184 0.000) 5.184 33.170 ( 0.000 -4.501 0.000) 4.501 ======================= Grid point 22 (14/60) ======================= q-point: ( 0.17 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.199 ( 1.411 15.953 0.000) 16.016 1.238 ( 6.984 13.159 0.000) 14.898 1.557 ( 8.917 3.935 0.000) 9.747 1.631 ( -1.708 -4.068 0.000) 4.412 1.750 ( -0.530 1.314 0.000) 1.416 1.759 ( 0.655 4.877 0.000) 4.921 1.819 ( 3.205 -1.062 0.000) 3.376 1.835 ( 5.136 1.714 0.000) 5.415 1.898 ( 5.627 5.702 0.000) 8.011 2.010 ( 1.042 2.325 0.000) 2.548 2.039 ( -0.659 -4.576 0.000) 4.624 2.060 ( 6.391 -2.755 0.000) 6.960 2.109 ( 1.651 -3.453 0.000) 3.827 2.110 ( 1.240 -1.240 0.000) 1.754 2.169 ( 1.442 -4.413 0.000) 4.643 2.180 ( 1.985 -0.098 0.000) 1.988 2.325 ( -0.436 9.945 0.000) 9.955 2.365 ( -5.941 2.550 0.000) 6.465 2.420 ( 1.434 0.260 0.000) 1.457 2.445 ( -0.298 3.755 0.000) 3.766 2.522 ( 4.346 4.437 0.000) 6.211 2.562 ( 2.339 -0.075 0.000) 2.340 2.822 ( 2.044 0.067 0.000) 2.046 2.867 ( 4.509 -7.801 0.000) 9.010 2.902 ( -2.279 -4.510 0.000) 5.053 3.010 ( -0.180 -4.441 0.000) 4.445 3.019 ( -4.270 6.675 0.000) 7.924 3.136 ( -2.768 3.962 0.000) 4.833 3.145 ( -1.638 5.214 0.000) 5.466 3.224 ( 0.041 4.512 0.000) 4.512 3.301 ( 0.204 -1.231 0.000) 1.248 3.311 ( -2.803 -2.845 0.000) 3.994 3.326 ( -2.009 -0.285 0.000) 2.029 3.405 ( -1.246 -1.635 0.000) 2.056 3.438 ( -2.647 0.580 0.000) 2.709 3.493 ( 0.050 -0.021 0.000) 0.054 3.498 ( -2.673 0.380 0.000) 2.700 3.582 ( 1.033 -0.819 0.000) 1.318 3.618 ( -0.608 0.081 0.000) 0.614 3.656 ( -0.071 -0.944 0.000) 0.946 3.893 ( 1.262 2.855 0.000) 3.122 3.937 ( 0.094 5.292 0.000) 5.292 3.947 ( 1.522 4.188 0.000) 4.456 3.960 ( 0.256 2.598 0.000) 2.610 4.080 ( 2.335 0.164 0.000) 2.341 4.114 ( 0.324 1.448 0.000) 1.484 4.175 ( 1.073 -1.693 0.000) 2.004 4.612 ( -2.922 -15.715 0.000) 15.984 12.643 ( 0.576 0.177 0.000) 0.603 12.665 ( 0.894 -0.951 0.000) 1.305 12.707 ( -0.196 0.026 0.000) 0.198 12.747 ( 0.153 -1.813 0.000) 1.819 12.918 ( 0.393 2.559 0.000) 2.589 12.955 ( -0.102 2.488 0.000) 2.490 12.970 ( 0.585 0.316 0.000) 0.664 12.989 ( -0.910 0.852 0.000) 1.247 17.349 ( 0.421 0.872 0.000) 0.969 17.376 ( -0.012 0.213 0.000) 0.213 17.397 ( -2.432 2.093 0.000) 3.209 17.454 ( -0.759 -0.097 0.000) 0.765 17.548 ( -1.590 0.303 0.000) 1.619 17.560 ( -0.989 1.583 0.000) 1.866 17.592 ( -1.875 -1.114 0.000) 2.181 17.622 ( -1.949 -0.054 0.000) 1.950 17.687 ( 1.465 0.499 0.000) 1.547 17.721 ( 1.948 0.299 0.000) 1.971 17.754 ( -0.259 -1.428 0.000) 1.451 17.756 ( 2.633 -1.935 0.000) 3.267 27.837 ( -0.009 -0.014 0.000) 0.016 27.839 ( 0.006 0.205 0.000) 0.205 27.841 ( 0.088 -0.136 0.000) 0.162 27.847 ( -0.011 -0.115 0.000) 0.115 31.206 ( 0.121 2.926 0.000) 2.928 31.300 ( -0.232 -0.194 0.000) 0.303 31.375 ( 0.560 -3.526 0.000) 3.571 31.403 ( -1.882 -5.059 0.000) 5.398 31.763 ( 0.003 5.221 0.000) 5.221 31.826 ( 3.484 3.292 0.000) 4.793 32.108 ( -0.979 4.940 0.000) 5.036 32.365 ( 5.516 -6.732 0.000) 8.703 32.534 ( 5.218 1.916 0.000) 5.559 32.742 ( 4.547 -7.754 0.000) 8.989 32.831 ( -7.941 6.508 0.000) 10.267 33.136 ( -2.778 -6.075 0.000) 6.680 ======================= Grid point 23 (15/60) ======================= q-point: ( 0.33 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.301 ( 7.419 13.986 0.000) 15.832 1.426 ( 9.857 10.222 0.000) 14.200 1.581 ( -3.374 1.508 0.000) 3.696 1.684 ( 1.470 1.728 0.000) 2.269 1.748 ( 0.122 4.486 0.000) 4.488 1.752 ( -0.911 3.491 0.000) 3.608 1.908 ( 4.254 -4.011 0.000) 5.846 1.961 ( 5.282 -1.374 0.000) 5.458 2.014 ( 1.652 3.680 0.000) 4.033 2.027 ( 4.961 7.122 0.000) 8.679 2.038 ( 0.637 -1.565 0.000) 1.689 2.092 ( -0.274 -1.089 0.000) 1.123 2.126 ( 0.269 -2.221 0.000) 2.237 2.136 ( -2.043 -1.055 0.000) 2.299 2.220 ( -0.661 -3.110 0.000) 3.179 2.237 ( -1.301 -0.871 0.000) 1.566 2.299 ( 5.648 -3.496 0.000) 6.643 2.370 ( 4.429 2.012 0.000) 4.864 2.433 ( -1.026 0.063 0.000) 1.028 2.457 ( 0.826 -2.164 0.000) 2.316 2.615 ( 4.938 11.046 0.000) 12.099 2.630 ( 4.734 2.388 0.000) 5.302 2.845 ( -0.924 2.775 0.000) 2.924 2.854 ( -2.092 2.033 0.000) 2.917 2.927 ( -1.130 -1.805 0.000) 2.130 2.929 ( -3.390 7.621 0.000) 8.341 3.026 ( 3.220 -3.270 0.000) 4.589 3.103 ( 0.504 0.846 0.000) 0.985 3.134 ( 0.859 2.487 0.000) 2.631 3.219 ( -5.059 0.391 0.000) 5.075 3.231 ( 0.490 2.353 0.000) 2.404 3.289 ( -1.575 2.336 0.000) 2.818 3.331 ( 2.962 -1.837 0.000) 3.485 3.371 ( -2.033 -3.240 0.000) 3.825 3.391 ( -2.573 -5.000 0.000) 5.623 3.443 ( -1.571 -2.326 0.000) 2.807 3.486 ( -0.406 1.874 0.000) 1.918 3.564 ( -4.028 1.770 0.000) 4.400 3.590 ( -0.134 -0.476 0.000) 0.495 3.631 ( -1.927 -1.017 0.000) 2.179 3.929 ( 1.700 3.394 0.000) 3.796 3.954 ( 1.457 3.331 0.000) 3.636 3.962 ( -0.119 3.193 0.000) 3.195 3.986 ( 1.522 3.619 0.000) 3.926 4.118 ( 0.181 1.024 0.000) 1.039 4.121 ( 1.186 0.963 0.000) 1.528 4.229 ( 4.196 -5.619 0.000) 7.013 4.510 ( -6.527 -13.197 0.000) 14.723 12.660 ( 1.014 0.240 0.000) 1.042 12.692 ( 1.532 -1.338 0.000) 2.034 12.699 ( -0.551 0.225 0.000) 0.595 12.744 ( -0.476 -1.931 0.000) 1.989 12.929 ( 0.597 2.451 0.000) 2.523 12.956 ( 0.273 1.982 0.000) 2.001 12.965 ( -1.158 1.379 0.000) 1.800 12.976 ( -0.111 0.537 0.000) 0.548 17.356 ( -1.092 2.390 0.000) 2.628 17.358 ( 0.126 0.879 0.000) 0.888 17.376 ( 0.345 0.618 0.000) 0.708 17.427 ( -1.563 -0.292 0.000) 1.590 17.523 ( -0.672 0.624 0.000) 0.917 17.536 ( -1.140 1.134 0.000) 1.608 17.562 ( -0.824 -0.747 0.000) 1.112 17.582 ( -1.661 -0.047 0.000) 1.662 17.717 ( 1.223 0.345 0.000) 1.271 17.747 ( -0.331 -0.791 0.000) 0.858 17.764 ( 1.892 -0.668 0.000) 2.006 17.796 ( 0.924 -2.205 0.000) 2.391 27.837 ( 0.043 0.035 0.000) 0.055 27.839 ( -0.013 0.174 0.000) 0.174 27.843 ( 0.082 -0.138 0.000) 0.161 27.846 ( -0.060 -0.103 0.000) 0.120 31.219 ( 1.148 1.930 0.000) 2.245 31.286 ( -1.189 0.504 0.000) 1.291 31.365 ( -1.322 -4.240 0.000) 4.441 31.370 ( -0.899 -3.062 0.000) 3.191 31.806 ( 4.047 6.245 0.000) 7.441 31.963 ( 9.578 0.816 0.000) 9.612 32.049 ( -4.755 8.074 0.000) 9.370 32.435 ( -3.221 -10.987 0.000) 11.449 32.634 ( 3.292 1.852 0.000) 3.778 32.655 ( -4.538 11.332 0.000) 12.207 32.867 ( 6.482 -7.529 0.000) 9.934 33.072 ( -3.155 -8.486 0.000) 9.054 ======================= Grid point 24 (16/60) ======================= q-point: (-0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.468 ( -7.244 8.276 0.000) 10.999 1.468 ( 7.244 8.276 0.000) 10.999 1.618 ( -7.177 5.707 0.000) 9.169 1.618 ( 7.177 5.707 0.000) 9.169 1.740 ( -0.066 3.801 0.000) 3.802 1.740 ( 0.066 3.801 0.000) 3.802 1.983 ( -3.270 -0.813 0.000) 3.370 1.983 ( 3.270 -0.813 0.000) 3.370 2.058 ( -0.625 0.833 0.000) 1.041 2.058 ( 0.625 0.833 0.000) 1.041 2.075 ( -0.591 3.576 0.000) 3.624 2.075 ( 0.591 3.576 0.000) 3.624 2.138 ( -0.774 -0.474 0.000) 0.908 2.138 ( 0.774 -0.474 0.000) 0.908 2.195 ( -0.282 -4.483 0.000) 4.492 2.195 ( 0.282 -4.483 0.000) 4.492 2.413 ( -1.311 -4.871 0.000) 5.044 2.413 ( 1.311 -4.871 0.000) 5.044 2.424 ( -2.499 -3.201 0.000) 4.061 2.424 ( 2.499 -3.201 0.000) 4.061 2.728 ( -0.903 5.804 0.000) 5.873 2.728 ( 0.903 5.804 0.000) 5.873 2.794 ( -0.074 11.421 0.000) 11.421 2.794 ( 0.074 11.421 0.000) 11.421 2.896 ( -0.341 2.171 0.000) 2.198 2.896 ( 0.341 2.171 0.000) 2.198 3.090 ( -2.708 -0.630 0.000) 2.780 3.090 ( 2.708 -0.630 0.000) 2.780 3.165 ( -0.479 1.547 0.000) 1.619 3.165 ( 0.479 1.547 0.000) 1.619 3.248 ( -1.852 2.254 0.000) 2.917 3.248 ( 1.852 2.254 0.000) 2.917 3.346 ( -0.466 -6.387 0.000) 6.404 3.346 ( 0.466 -6.387 0.000) 6.404 3.413 ( -3.236 -5.868 0.000) 6.701 3.413 ( 3.236 -5.868 0.000) 6.701 3.487 ( -1.482 4.991 0.000) 5.207 3.487 ( 1.482 4.991 0.000) 5.207 3.596 ( -1.035 -0.104 0.000) 1.040 3.596 ( 1.035 -0.104 0.000) 1.040 3.954 ( -0.676 3.595 0.000) 3.658 3.954 ( 0.676 3.595 0.000) 3.658 3.988 ( -1.233 2.493 0.000) 2.781 3.988 ( 1.233 2.493 0.000) 2.781 4.127 ( -0.417 1.265 0.000) 1.332 4.127 ( 0.417 1.265 0.000) 1.332 4.355 ( -7.320 -9.850 0.000) 12.272 4.355 ( 7.320 -9.850 0.000) 12.272 12.683 ( -0.981 0.289 0.000) 1.023 12.683 ( 0.981 0.289 0.000) 1.023 12.724 ( -1.366 -1.754 0.000) 2.224 12.724 ( 1.366 -1.754 0.000) 2.224 12.944 ( -0.840 2.015 0.000) 2.183 12.944 ( 0.840 2.015 0.000) 2.183 12.967 ( -0.607 1.236 0.000) 1.377 12.967 ( 0.607 1.236 0.000) 1.377 17.351 ( -0.392 1.694 0.000) 1.738 17.351 ( 0.392 1.694 0.000) 1.738 17.396 ( -1.300 0.192 0.000) 1.314 17.396 ( 1.300 0.192 0.000) 1.314 17.519 ( -0.322 0.779 0.000) 0.843 17.519 ( 0.322 0.779 0.000) 0.843 17.558 ( -0.475 -0.431 0.000) 0.641 17.558 ( 0.475 -0.431 0.000) 0.641 17.737 ( -0.681 -0.046 0.000) 0.682 17.737 ( 0.681 -0.046 0.000) 0.682 17.795 ( -0.897 -1.635 0.000) 1.865 17.795 ( 0.897 -1.635 0.000) 1.865 27.838 ( -0.036 0.096 0.000) 0.102 27.838 ( 0.036 0.096 0.000) 0.102 27.845 ( -0.088 -0.108 0.000) 0.140 27.845 ( 0.088 -0.108 0.000) 0.140 31.252 ( -1.795 1.098 0.000) 2.104 31.252 ( 1.795 1.098 0.000) 2.104 31.354 ( -0.264 -3.289 0.000) 3.300 31.354 ( 0.264 -3.289 0.000) 3.300 31.923 ( -6.408 7.988 0.000) 10.240 31.923 ( 6.408 7.988 0.000) 10.240 32.214 ( -13.139 -2.971 0.000) 13.471 32.214 ( 13.139 -2.971 0.000) 13.471 32.658 ( -0.900 4.140 0.000) 4.236 32.658 ( 0.900 4.140 0.000) 4.236 32.991 ( -4.803 -8.496 0.000) 9.760 32.991 ( 4.803 -8.496 0.000) 9.760 ======================= Grid point 28 (17/60) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.432 ( 0.000 -11.914 0.000) 11.914 1.432 ( 0.000 11.914 0.000) 11.914 1.444 ( 0.000 -5.952 0.000) 5.952 1.444 ( 0.000 5.952 0.000) 5.952 1.776 ( 0.000 -2.373 0.000) 2.373 1.776 ( 0.000 2.373 0.000) 2.373 1.863 ( 0.000 -4.544 0.000) 4.544 1.863 ( 0.000 4.544 0.000) 4.544 1.894 ( 0.000 -4.074 0.000) 4.074 1.894 ( 0.000 4.074 0.000) 4.074 1.981 ( 0.000 -0.705 0.000) 0.705 1.981 ( 0.000 0.705 0.000) 0.705 2.068 ( 0.000 -0.984 0.000) 0.984 2.068 ( 0.000 0.984 0.000) 0.984 2.088 ( 0.000 -3.853 0.000) 3.853 2.088 ( 0.000 3.853 0.000) 3.853 2.440 ( 0.000 -1.032 0.000) 1.032 2.440 ( 0.000 1.032 0.000) 1.032 2.510 ( 0.000 -1.074 0.000) 1.074 2.510 ( 0.000 1.074 0.000) 1.074 2.607 ( 0.000 -8.974 0.000) 8.974 2.607 ( 0.000 8.974 0.000) 8.974 2.670 ( 0.000 -11.656 0.000) 11.656 2.670 ( 0.000 11.656 0.000) 11.656 2.898 ( 0.000 -1.696 0.000) 1.696 2.898 ( 0.000 1.696 0.000) 1.696 3.173 ( 0.000 -3.799 0.000) 3.799 3.173 ( 0.000 3.799 0.000) 3.799 3.273 ( 0.000 -0.700 0.000) 0.700 3.273 ( 0.000 0.700 0.000) 0.700 3.306 ( 0.000 -0.768 0.000) 0.768 3.306 ( 0.000 0.768 0.000) 0.768 3.325 ( 0.000 -5.364 0.000) 5.364 3.325 ( 0.000 5.364 0.000) 5.364 3.519 ( 0.000 -1.754 0.000) 1.754 3.519 ( 0.000 1.754 0.000) 1.754 3.528 ( 0.000 -2.559 0.000) 2.559 3.528 ( 0.000 2.559 0.000) 2.559 3.636 ( 0.000 -2.028 0.000) 2.028 3.636 ( 0.000 2.028 0.000) 2.028 3.947 ( 0.000 -3.169 0.000) 3.169 3.947 ( 0.000 3.169 0.000) 3.169 3.977 ( 0.000 -0.397 0.000) 0.397 3.977 ( 0.000 0.397 0.000) 0.397 4.150 ( 0.000 -1.383 0.000) 1.383 4.150 ( 0.000 1.383 0.000) 1.383 4.273 ( 0.000 -17.430 0.000) 17.430 4.273 ( 0.000 17.430 0.000) 17.430 12.643 ( 0.000 -0.432 0.000) 0.432 12.643 ( 0.000 0.432 0.000) 0.432 12.717 ( 0.000 -0.868 0.000) 0.868 12.717 ( 0.000 0.868 0.000) 0.868 12.954 ( 0.000 -1.179 0.000) 1.179 12.954 ( 0.000 1.179 0.000) 1.179 12.996 ( 0.000 -1.012 0.000) 1.012 12.996 ( 0.000 1.012 0.000) 1.012 17.366 ( 0.000 -0.904 0.000) 0.904 17.366 ( 0.000 0.904 0.000) 0.904 17.455 ( 0.000 -0.798 0.000) 0.798 17.455 ( 0.000 0.798 0.000) 0.798 17.587 ( 0.000 -1.359 0.000) 1.359 17.587 ( 0.000 1.359 0.000) 1.359 17.615 ( 0.000 -2.197 0.000) 2.197 17.615 ( 0.000 2.197 0.000) 2.197 17.688 ( 0.000 -1.015 0.000) 1.015 17.688 ( 0.000 1.015 0.000) 1.015 17.724 ( 0.000 -1.495 0.000) 1.495 17.724 ( 0.000 1.495 0.000) 1.495 27.838 ( 0.000 -0.086 0.000) 0.086 27.838 ( 0.000 0.086 0.000) 0.086 27.843 ( 0.000 -0.223 0.000) 0.223 27.843 ( 0.000 0.223 0.000) 0.223 31.304 ( 0.000 -5.709 0.000) 5.709 31.304 ( 0.000 5.709 0.000) 5.709 31.309 ( 0.000 -1.483 0.000) 1.483 31.309 ( 0.000 1.483 0.000) 1.483 31.834 ( 0.000 -0.296 0.000) 0.296 31.834 ( 0.000 0.296 0.000) 0.296 32.187 ( 0.000 -4.392 0.000) 4.392 32.187 ( 0.000 4.392 0.000) 4.392 32.546 ( 0.000 -5.379 0.000) 5.379 32.546 ( 0.000 5.379 0.000) 5.379 33.052 ( 0.000 -6.517 0.000) 6.517 33.052 ( 0.000 6.517 0.000) 6.517 ======================= Grid point 30 (18/60) ======================= q-point: ( 0.17 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.477 ( 3.932 -9.690 0.000) 10.458 1.477 ( 3.932 9.690 0.000) 10.458 1.483 ( 3.478 -10.352 0.000) 10.920 1.483 ( 3.478 10.352 0.000) 10.920 1.798 ( 1.778 -2.325 0.000) 2.927 1.798 ( 1.778 2.325 0.000) 2.927 1.853 ( 0.113 -2.228 0.000) 2.231 1.853 ( 0.113 2.228 0.000) 2.231 1.994 ( 7.169 -3.852 0.000) 8.139 1.994 ( 7.169 3.852 0.000) 8.139 1.999 ( 1.685 -1.791 0.000) 2.459 1.999 ( 1.685 1.791 0.000) 2.459 2.082 ( 1.409 -1.521 0.000) 2.073 2.082 ( 1.409 1.521 0.000) 2.073 2.111 ( 1.569 -3.868 0.000) 4.174 2.111 ( 1.569 3.868 0.000) 4.174 2.418 ( -1.228 -1.185 0.000) 1.706 2.418 ( -1.228 1.185 0.000) 1.706 2.460 ( -4.499 -4.532 0.000) 6.386 2.460 ( -4.499 4.532 0.000) 6.386 2.657 ( 4.609 -9.888 0.000) 10.909 2.657 ( 4.609 9.888 0.000) 10.909 2.729 ( 4.622 -9.526 0.000) 10.588 2.729 ( 4.622 9.526 0.000) 10.588 2.909 ( 0.964 -3.819 0.000) 3.939 2.909 ( 0.964 3.819 0.000) 3.939 3.127 ( -3.822 -3.769 0.000) 5.368 3.127 ( -3.822 3.769 0.000) 5.368 3.237 ( -2.347 -3.080 0.000) 3.872 3.237 ( -2.347 3.080 0.000) 3.872 3.293 ( -0.927 -1.443 0.000) 1.716 3.293 ( -0.927 1.443 0.000) 1.716 3.334 ( 0.325 -3.919 0.000) 3.932 3.334 ( 0.325 3.919 0.000) 3.932 3.471 ( -4.032 -1.941 0.000) 4.475 3.471 ( -4.032 1.941 0.000) 4.475 3.540 ( 0.736 -2.828 0.000) 2.922 3.540 ( 0.736 2.828 0.000) 2.922 3.636 ( -0.466 -1.096 0.000) 1.190 3.636 ( -0.466 1.096 0.000) 1.190 3.956 ( 0.925 -2.879 0.000) 3.024 3.956 ( 0.925 2.879 0.000) 3.024 3.989 ( 1.046 -0.188 0.000) 1.063 3.989 ( 1.046 0.188 0.000) 1.063 4.146 ( -0.298 -1.407 0.000) 1.438 4.146 ( -0.298 1.407 0.000) 1.438 4.273 ( -0.381 -15.642 0.000) 15.647 4.273 ( -0.381 15.642 0.000) 15.647 12.650 ( 0.679 -0.512 0.000) 0.850 12.650 ( 0.679 0.512 0.000) 0.850 12.717 ( -0.017 -0.972 0.000) 0.972 12.717 ( -0.017 0.972 0.000) 0.972 12.960 ( 0.465 -1.291 0.000) 1.372 12.960 ( 0.465 1.291 0.000) 1.372 12.990 ( -0.495 -0.789 0.000) 0.931 12.990 ( -0.495 0.789 0.000) 0.931 17.369 ( 0.292 -0.795 0.000) 0.847 17.369 ( 0.292 0.795 0.000) 0.847 17.438 ( -1.468 -1.521 0.000) 2.114 17.438 ( -1.468 1.521 0.000) 2.114 17.564 ( -1.447 -1.234 0.000) 1.902 17.564 ( -1.447 1.234 0.000) 1.902 17.599 ( -1.368 -1.853 0.000) 2.303 17.599 ( -1.368 1.853 0.000) 2.303 17.714 ( 1.766 -1.909 0.000) 2.600 17.714 ( 1.766 1.909 0.000) 2.600 17.731 ( 0.606 -0.787 0.000) 0.993 17.731 ( 0.606 0.787 0.000) 0.993 27.838 ( 0.047 -0.123 0.000) 0.132 27.838 ( 0.047 0.123 0.000) 0.132 27.843 ( -0.000 -0.219 0.000) 0.219 27.843 ( -0.000 0.219 0.000) 0.219 31.291 ( -0.936 -5.057 0.000) 5.143 31.291 ( -0.936 5.057 0.000) 5.143 31.317 ( 0.395 -1.845 0.000) 1.887 31.317 ( 0.395 1.845 0.000) 1.887 31.841 ( 1.376 -1.818 0.000) 2.279 31.841 ( 1.376 1.818 0.000) 2.279 32.223 ( 2.319 -6.282 0.000) 6.696 32.223 ( 2.319 6.282 0.000) 6.696 32.606 ( 5.000 -5.060 0.000) 7.114 32.606 ( 5.000 5.060 0.000) 7.114 32.991 ( -5.119 -7.750 0.000) 9.288 32.991 ( -5.119 7.750 0.000) 9.288 ======================= Grid point 32 (19/60) ======================= q-point: ( 0.33 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.569 ( 3.732 -10.692 0.000) 11.325 1.569 ( 3.732 10.692 0.000) 11.325 1.569 ( 3.773 -3.250 0.000) 4.980 1.569 ( 3.773 3.250 0.000) 4.980 1.845 ( 2.724 -2.821 0.000) 3.922 1.845 ( 2.724 2.821 0.000) 3.922 1.870 ( 1.423 -6.749 0.000) 6.898 1.870 ( 1.423 6.749 0.000) 6.898 2.044 ( 2.054 -2.211 0.000) 3.018 2.044 ( 2.054 2.211 0.000) 3.018 2.082 ( 0.447 -1.411 0.000) 1.480 2.082 ( 0.447 1.411 0.000) 1.480 2.131 ( 0.481 -4.438 0.000) 4.464 2.131 ( 0.481 4.438 0.000) 4.464 2.171 ( 5.667 -6.067 0.000) 8.302 2.171 ( 5.667 6.067 0.000) 8.302 2.343 ( -5.118 -6.583 0.000) 8.338 2.343 ( -5.118 6.583 0.000) 8.338 2.401 ( -0.878 -2.384 0.000) 2.541 2.401 ( -0.878 2.384 0.000) 2.541 2.786 ( 6.302 -9.741 0.000) 11.602 2.786 ( 6.302 9.741 0.000) 11.602 2.821 ( 3.043 -5.891 0.000) 6.631 2.821 ( 3.043 5.891 0.000) 6.631 2.940 ( 2.323 -4.861 0.000) 5.388 2.940 ( 2.323 4.861 0.000) 5.388 3.060 ( -1.447 -4.354 0.000) 4.589 3.060 ( -1.447 4.354 0.000) 4.589 3.201 ( -0.738 -3.732 0.000) 3.804 3.201 ( -0.738 3.732 0.000) 3.804 3.260 ( -2.621 -4.050 0.000) 4.824 3.260 ( -2.621 4.050 0.000) 4.824 3.330 ( -0.709 -1.161 0.000) 1.360 3.330 ( -0.709 1.161 0.000) 1.360 3.374 ( -4.204 -2.895 0.000) 5.104 3.374 ( -4.204 2.895 0.000) 5.104 3.552 ( 0.482 -3.051 0.000) 3.089 3.552 ( 0.482 3.051 0.000) 3.089 3.609 ( -1.876 -1.547 0.000) 2.432 3.609 ( -1.876 1.547 0.000) 2.432 3.984 ( 1.591 -1.869 0.000) 2.455 3.984 ( 1.591 1.869 0.000) 2.455 4.013 ( 0.872 -1.148 0.000) 1.442 4.013 ( 0.872 1.148 0.000) 1.442 4.146 ( 0.625 -2.113 0.000) 2.204 4.146 ( 0.625 2.113 0.000) 2.204 4.244 ( -2.381 -11.127 0.000) 11.379 4.244 ( -2.381 11.127 0.000) 11.379 12.670 ( 1.172 -0.730 0.000) 1.381 12.670 ( 1.172 0.730 0.000) 1.381 12.713 ( -0.476 -1.084 0.000) 1.184 12.713 ( -0.476 1.084 0.000) 1.184 12.969 ( 0.307 -1.209 0.000) 1.247 12.969 ( 0.307 1.209 0.000) 1.247 12.979 ( -0.451 -0.176 0.000) 0.484 12.979 ( -0.451 0.176 0.000) 0.484 17.377 ( 0.390 -0.614 0.000) 0.727 17.377 ( 0.390 0.614 0.000) 0.727 17.405 ( -1.329 -1.899 0.000) 2.318 17.405 ( -1.329 1.899 0.000) 2.318 17.541 ( -0.616 -1.076 0.000) 1.240 17.541 ( -0.616 1.076 0.000) 1.240 17.565 ( -1.618 -1.407 0.000) 2.144 17.565 ( -1.618 1.407 0.000) 2.144 17.745 ( 1.043 -2.245 0.000) 2.476 17.745 ( 1.043 2.245 0.000) 2.476 17.746 ( 0.719 -0.670 0.000) 0.983 17.746 ( 0.719 0.670 0.000) 0.983 27.839 ( 0.082 -0.161 0.000) 0.181 27.839 ( 0.082 0.161 0.000) 0.181 27.843 ( -0.050 -0.206 0.000) 0.212 27.843 ( -0.050 0.206 0.000) 0.212 31.279 ( -0.051 -3.693 0.000) 3.693 31.279 ( -0.051 3.693 0.000) 3.693 31.313 ( -0.800 -2.106 0.000) 2.253 31.313 ( -0.800 2.106 0.000) 2.253 31.920 ( 6.214 -4.319 0.000) 7.567 31.920 ( 6.214 4.319 0.000) 7.567 32.224 ( -3.335 -9.061 0.000) 9.656 32.224 ( -3.335 9.061 0.000) 9.656 32.722 ( 5.190 -6.022 0.000) 7.950 32.722 ( 5.190 6.022 0.000) 7.950 32.881 ( -4.259 -9.983 0.000) 10.853 32.881 ( -4.259 9.983 0.000) 10.853 ======================= Grid point 34 (20/60) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.611 ( -0.010 -4.539 0.000) 4.539 1.611 ( 0.010 -4.539 0.000) 4.539 1.611 ( -0.010 4.539 0.000) 4.539 1.611 ( 0.010 4.539 0.000) 4.539 1.892 ( -0.498 -7.530 0.000) 7.546 1.892 ( 0.498 -7.530 0.000) 7.546 1.892 ( -0.498 7.530 0.000) 7.546 1.892 ( 0.498 7.530 0.000) 7.546 2.069 ( -0.891 -1.991 0.000) 2.182 2.069 ( 0.891 -1.991 0.000) 2.182 2.069 ( -0.891 1.991 0.000) 2.182 2.069 ( 0.891 1.991 0.000) 2.182 2.171 ( -3.394 -0.768 0.000) 3.480 2.171 ( -3.394 0.768 0.000) 3.480 2.171 ( 3.394 -0.768 0.000) 3.480 2.171 ( 3.394 0.768 0.000) 3.480 2.351 ( -3.789 -0.945 0.000) 3.905 2.351 ( -3.789 0.945 0.000) 3.905 2.351 ( 3.789 -0.945 0.000) 3.905 2.351 ( 3.789 0.945 0.000) 3.905 2.852 ( -0.003 -4.460 0.000) 4.460 2.852 ( 0.003 -4.460 0.000) 4.460 2.852 ( -0.003 4.460 0.000) 4.460 2.852 ( 0.003 4.460 0.000) 4.460 3.023 ( -3.943 -6.425 0.000) 7.538 3.023 ( 3.943 -6.425 0.000) 7.538 3.023 ( -3.943 6.425 0.000) 7.538 3.023 ( 3.943 6.425 0.000) 7.538 3.206 ( -1.250 -3.503 0.000) 3.719 3.206 ( 1.250 -3.503 0.000) 3.719 3.206 ( -1.250 3.503 0.000) 3.719 3.206 ( 1.250 3.503 0.000) 3.719 3.321 ( -0.679 -3.139 0.000) 3.212 3.321 ( 0.679 -3.139 0.000) 3.212 3.321 ( -0.679 3.139 0.000) 3.212 3.321 ( 0.679 3.139 0.000) 3.212 3.571 ( -1.440 -2.596 0.000) 2.969 3.571 ( 1.440 -2.596 0.000) 2.969 3.571 ( -1.440 2.596 0.000) 2.969 3.571 ( 1.440 2.596 0.000) 2.969 4.013 ( -0.883 -1.025 0.000) 1.353 4.013 ( 0.883 -1.025 0.000) 1.353 4.013 ( -0.883 1.025 0.000) 1.353 4.013 ( 0.883 1.025 0.000) 1.353 4.183 ( -2.802 -5.569 0.000) 6.234 4.183 ( 2.802 -5.569 0.000) 6.234 4.183 ( -2.802 5.569 0.000) 6.234 4.183 ( 2.802 5.569 0.000) 6.234 12.696 ( -1.090 -0.984 0.000) 1.468 12.696 ( 1.090 -0.984 0.000) 1.468 12.696 ( -1.090 0.984 0.000) 1.468 12.696 ( 1.090 0.984 0.000) 1.468 12.973 ( -0.175 -0.634 0.000) 0.658 12.973 ( 0.175 -0.634 0.000) 0.658 12.973 ( -0.175 0.634 0.000) 0.658 12.973 ( 0.175 0.634 0.000) 0.658 17.386 ( -0.548 -1.231 0.000) 1.348 17.386 ( 0.548 -1.231 0.000) 1.348 17.386 ( -0.548 1.231 0.000) 1.348 17.386 ( 0.548 1.231 0.000) 1.348 17.540 ( -0.577 -1.111 0.000) 1.251 17.540 ( 0.577 -1.111 0.000) 1.251 17.540 ( -0.577 1.111 0.000) 1.251 17.540 ( 0.577 1.111 0.000) 1.251 17.756 ( -0.057 -1.738 0.000) 1.739 17.756 ( 0.057 -1.738 0.000) 1.739 17.756 ( -0.057 1.738 0.000) 1.739 17.756 ( 0.057 1.738 0.000) 1.739 27.841 ( -0.089 -0.183 0.000) 0.204 27.841 ( 0.089 -0.183 0.000) 0.204 27.841 ( -0.089 0.183 0.000) 0.204 27.841 ( 0.089 0.183 0.000) 0.204 31.290 ( -1.047 -2.546 0.000) 2.753 31.290 ( 1.047 -2.546 0.000) 2.753 31.290 ( -1.047 2.546 0.000) 2.753 31.290 ( 1.047 2.546 0.000) 2.753 32.086 ( -8.434 -7.607 0.000) 11.358 32.086 ( 8.434 -7.607 0.000) 11.358 32.086 ( -8.434 7.607 0.000) 11.358 32.086 ( 8.434 7.607 0.000) 11.358 32.810 ( -3.155 -8.647 0.000) 9.204 32.810 ( 3.155 -8.647 0.000) 9.204 32.810 ( -3.155 8.647 0.000) 9.204 32.810 ( 3.155 8.647 0.000) 9.204 ======================= Grid point 63 (21/60) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.363 ( 0.000 0.000 18.649) 18.649 0.385 ( 0.000 0.000 19.416) 19.416 0.676 ( 0.000 0.000 32.889) 32.889 1.227 ( 0.000 0.000 -2.810) 2.810 1.243 ( 0.000 0.000 -9.171) 9.171 1.600 ( 0.000 0.000 5.144) 5.144 1.687 ( 0.000 0.000 1.074) 1.074 1.726 ( 0.000 0.000 -1.115) 1.115 1.961 ( 0.000 0.000 -4.779) 4.779 1.963 ( 0.000 0.000 1.605) 1.605 2.019 ( 0.000 0.000 5.578) 5.578 2.072 ( 0.000 0.000 -2.992) 2.992 2.118 ( 0.000 0.000 -1.513) 1.513 2.121 ( 0.000 0.000 0.616) 0.616 2.155 ( 0.000 0.000 4.240) 4.240 2.159 ( 0.000 0.000 -0.714) 0.714 2.290 ( 0.000 0.000 -0.051) 0.051 2.323 ( 0.000 0.000 -1.090) 1.090 2.346 ( 0.000 0.000 -7.893) 7.893 2.424 ( 0.000 0.000 -1.539) 1.539 2.454 ( 0.000 0.000 -1.195) 1.195 2.618 ( 0.000 0.000 -0.767) 0.767 2.652 ( 0.000 0.000 -5.395) 5.395 2.663 ( 0.000 0.000 -1.368) 1.368 2.849 ( 0.000 0.000 2.269) 2.269 2.910 ( 0.000 0.000 0.677) 0.677 2.986 ( 0.000 0.000 3.539) 3.539 3.126 ( 0.000 0.000 -1.992) 1.992 3.149 ( 0.000 0.000 -0.262) 0.262 3.178 ( 0.000 0.000 -5.154) 5.154 3.213 ( 0.000 0.000 -0.789) 0.789 3.242 ( 0.000 0.000 -1.069) 1.069 3.363 ( 0.000 0.000 3.507) 3.507 3.402 ( 0.000 0.000 0.088) 0.088 3.428 ( 0.000 0.000 2.283) 2.283 3.598 ( 0.000 0.000 1.059) 1.059 3.601 ( 0.000 0.000 -1.186) 1.186 3.606 ( 0.000 0.000 -2.197) 2.197 3.695 ( 0.000 0.000 -1.467) 1.467 3.726 ( 0.000 0.000 1.650) 1.650 3.755 ( 0.000 0.000 -3.004) 3.004 3.815 ( 0.000 0.000 -0.131) 0.131 3.840 ( 0.000 0.000 0.125) 0.125 3.841 ( 0.000 0.000 -0.383) 0.383 3.878 ( 0.000 0.000 3.535) 3.535 4.156 ( 0.000 0.000 -4.254) 4.254 4.493 ( 0.000 0.000 13.248) 13.248 5.168 ( 0.000 0.000 -5.857) 5.857 12.650 ( 0.000 0.000 0.671) 0.671 12.706 ( 0.000 0.000 -0.618) 0.618 12.777 ( 0.000 0.000 0.070) 0.070 12.781 ( 0.000 0.000 0.998) 0.998 12.781 ( 0.000 0.000 -0.026) 0.026 12.860 ( 0.000 0.000 -0.874) 0.874 12.886 ( 0.000 0.000 0.092) 0.092 12.894 ( 0.000 0.000 -0.099) 0.099 17.406 ( 0.000 0.000 0.311) 0.311 17.450 ( 0.000 0.000 -0.940) 0.940 17.482 ( 0.000 0.000 0.127) 0.127 17.490 ( 0.000 0.000 0.561) 0.561 17.492 ( 0.000 0.000 -0.099) 0.099 17.507 ( 0.000 0.000 -0.164) 0.164 17.540 ( 0.000 0.000 0.135) 0.135 17.551 ( 0.000 0.000 -0.137) 0.137 17.619 ( 0.000 0.000 -0.025) 0.025 17.665 ( 0.000 0.000 -1.718) 1.718 17.752 ( 0.000 0.000 2.265) 2.265 17.847 ( 0.000 0.000 -0.682) 0.682 27.839 ( 0.000 0.000 0.031) 0.031 27.843 ( 0.000 0.000 -0.063) 0.063 27.848 ( 0.000 0.000 0.004) 0.004 27.849 ( 0.000 0.000 -0.016) 0.016 31.186 ( 0.000 0.000 3.373) 3.373 31.444 ( 0.000 0.000 0.306) 0.306 31.469 ( 0.000 0.000 -0.294) 0.294 31.500 ( 0.000 0.000 -4.750) 4.750 31.502 ( 0.000 0.000 -0.014) 0.014 31.502 ( 0.000 0.000 -0.025) 0.025 31.985 ( 0.000 0.000 4.255) 4.255 32.326 ( 0.000 0.000 -6.522) 6.522 32.631 ( 0.000 0.000 7.212) 7.212 32.978 ( 0.000 0.000 -2.706) 2.706 33.082 ( 0.000 0.000 -0.077) 0.077 33.120 ( 0.000 0.000 -0.597) 0.597 ======================= Grid point 64 (22/60) ======================= q-point: ( 0.17 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.524 ( 13.776 0.000 10.326) 17.217 0.576 ( 15.885 0.000 11.528) 19.627 1.033 ( 25.481 0.000 19.623) 32.161 1.275 ( 4.406 0.000 -1.931) 4.811 1.302 ( 4.907 0.000 -7.552) 9.006 1.631 ( 2.263 0.000 4.117) 4.698 1.645 ( -2.825 0.000 -1.428) 3.165 1.758 ( 1.639 0.000 -0.863) 1.852 1.916 ( -2.570 0.000 -2.543) 3.615 1.968 ( -4.114 0.000 4.740) 6.276 2.017 ( 2.431 0.000 0.476) 2.477 2.040 ( -6.221 0.000 1.431) 6.383 2.105 ( -1.669 0.000 0.147) 1.676 2.133 ( 4.433 0.000 -1.504) 4.681 2.137 ( 1.352 0.000 0.869) 1.608 2.207 ( 3.649 0.000 -1.263) 3.861 2.271 ( -1.597 0.000 0.174) 1.607 2.299 ( -1.191 0.000 -2.078) 2.396 2.427 ( 0.316 0.000 -0.058) 0.322 2.439 ( 2.629 0.000 -4.759) 5.437 2.493 ( 6.565 0.000 -5.484) 8.554 2.612 ( -0.487 0.000 -0.653) 0.814 2.646 ( -1.077 0.000 -0.116) 1.083 2.678 ( 0.556 0.000 -5.639) 5.666 2.883 ( 2.432 0.000 0.246) 2.444 2.932 ( 1.887 0.000 0.680) 2.005 2.973 ( -8.267 0.000 1.128) 8.344 2.996 ( -1.672 0.000 1.725) 2.402 3.124 ( 1.272 0.000 2.639) 2.929 3.198 ( -1.048 0.000 -0.730) 1.277 3.241 ( -0.189 0.000 0.308) 0.362 3.258 ( -1.919 0.000 -4.646) 5.026 3.307 ( -4.302 0.000 1.048) 4.428 3.371 ( -2.402 0.000 0.529) 2.460 3.443 ( 1.291 0.000 1.132) 1.717 3.485 ( -1.002 0.000 6.966) 7.037 3.580 ( -1.421 0.000 -1.699) 2.215 3.609 ( 0.216 0.000 0.815) 0.843 3.701 ( 3.550 0.000 0.967) 3.680 3.713 ( -1.093 0.000 1.222) 1.639 3.763 ( 0.626 0.000 -2.362) 2.444 3.763 ( -4.270 0.000 0.884) 4.360 3.811 ( -0.342 0.000 -0.311) 0.462 3.869 ( -0.464 0.000 4.211) 4.236 4.005 ( 5.036 0.000 -4.058) 6.468 4.242 ( 8.096 0.000 -4.314) 9.174 4.424 ( -4.557 0.000 14.284) 14.994 5.146 ( -4.273 0.000 -9.807) 10.698 12.656 ( 0.560 0.000 0.760) 0.945 12.721 ( 1.067 0.000 -0.810) 1.339 12.779 ( -0.350 0.000 1.740) 1.775 12.784 ( 0.627 0.000 0.056) 0.630 12.787 ( 0.558 0.000 -0.020) 0.558 12.866 ( 0.236 0.000 -0.666) 0.706 12.880 ( -0.559 0.000 0.084) 0.565 12.887 ( -0.639 0.000 -0.085) 0.645 17.367 ( -1.675 0.000 0.880) 1.892 17.429 ( -1.062 0.000 2.227) 2.468 17.438 ( -0.898 0.000 -0.889) 1.264 17.486 ( 0.381 0.000 0.112) 0.397 17.494 ( 0.274 0.000 -0.087) 0.287 17.536 ( -0.301 0.000 0.117) 0.323 17.537 ( -1.940 0.000 -1.171) 2.266 17.546 ( -0.450 0.000 -0.117) 0.464 17.624 ( 1.373 0.000 -0.569) 1.486 17.689 ( 1.223 0.000 -2.411) 2.704 17.785 ( 1.331 0.000 -0.761) 1.533 17.842 ( -0.503 0.000 -0.700) 0.862 27.839 ( 0.008 0.000 -0.039) 0.040 27.844 ( 0.046 0.000 -0.038) 0.059 27.848 ( -0.035 0.000 -0.025) 0.043 27.850 ( 0.056 0.000 -0.071) 0.090 31.196 ( 1.201 0.000 3.406) 3.612 31.446 ( 0.215 0.000 0.279) 0.352 31.469 ( -0.068 0.000 -0.243) 0.252 31.472 ( -3.040 0.000 -0.868) 3.162 31.501 ( -0.084 0.000 -0.032) 0.090 31.502 ( -0.050 0.000 -0.031) 0.059 31.716 ( -6.642 0.000 14.333) 15.797 32.317 ( -3.594 0.000 -8.279) 9.025 32.670 ( 4.774 0.000 8.599) 9.835 32.983 ( 1.379 0.000 1.442) 1.996 33.092 ( 1.985 0.000 -2.561) 3.240 33.409 ( 8.022 0.000 -14.720) 16.764 ======================= Grid point 65 (23/60) ======================= q-point: ( 0.33 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.867 ( 16.699 0.000 1.698) 16.785 0.932 ( 16.507 0.000 6.621) 17.785 1.324 ( 0.283 0.000 -5.521) 5.528 1.389 ( 0.337 0.000 -0.186) 0.385 1.594 ( -0.254 0.000 -7.156) 7.160 1.611 ( 21.406 0.000 12.055) 24.567 1.655 ( 1.543 0.000 -1.025) 1.853 1.759 ( -2.671 0.000 -4.514) 5.245 1.832 ( -2.417 0.000 -1.189) 2.694 1.899 ( -0.488 0.000 6.111) 6.130 1.981 ( 0.846 0.000 3.262) 3.370 2.043 ( -4.067 0.000 0.676) 4.123 2.044 ( -0.131 0.000 2.831) 2.834 2.169 ( 1.629 0.000 1.613) 2.293 2.235 ( -1.601 0.000 0.794) 1.787 2.236 ( 4.391 0.000 -0.277) 4.399 2.279 ( 2.490 0.000 0.188) 2.497 2.300 ( 0.935 0.000 -5.267) 5.349 2.441 ( 0.361 0.000 0.086) 0.371 2.481 ( 1.871 0.000 -1.865) 2.642 2.553 ( -1.621 0.000 -2.302) 2.816 2.606 ( 0.038 0.000 0.098) 0.105 2.628 ( -0.697 0.000 0.683) 0.976 2.704 ( -11.040 0.000 2.157) 11.248 2.810 ( 6.779 0.000 -6.217) 9.198 2.932 ( 2.095 0.000 -1.319) 2.475 2.961 ( -0.372 0.000 1.907) 1.943 2.971 ( 1.126 0.000 -0.637) 1.294 3.117 ( -7.114 0.000 0.045) 7.114 3.151 ( -1.738 0.000 -3.688) 4.077 3.185 ( 0.129 0.000 0.726) 0.737 3.231 ( -0.872 0.000 1.167) 1.457 3.281 ( -0.492 0.000 0.609) 0.783 3.290 ( -2.529 0.000 1.702) 3.048 3.474 ( 1.487 0.000 -0.456) 1.555 3.543 ( -1.877 0.000 -1.856) 2.640 3.585 ( 5.674 0.000 2.879) 6.363 3.619 ( 0.853 0.000 1.531) 1.753 3.683 ( -1.660 0.000 1.169) 2.031 3.696 ( -1.665 0.000 1.888) 2.518 3.741 ( 1.174 0.000 4.244) 4.403 3.777 ( 0.681 0.000 -1.759) 1.886 3.802 ( -0.490 0.000 -0.735) 0.883 3.865 ( -0.393 0.000 5.951) 5.964 4.083 ( 3.257 0.000 -1.344) 3.524 4.305 ( -6.447 0.000 10.076) 11.962 4.468 ( 12.185 0.000 -6.563) 13.840 4.986 ( -10.135 0.000 -9.426) 13.840 12.673 ( 1.002 0.000 0.858) 1.319 12.725 ( -0.941 0.000 0.032) 0.941 12.791 ( 1.689 0.000 1.270) 2.113 12.801 ( 0.946 0.000 0.019) 0.947 12.803 ( 0.850 0.000 -0.005) 0.850 12.860 ( -0.813 0.000 -0.242) 0.848 12.864 ( -0.828 0.000 0.064) 0.831 12.869 ( -0.981 0.000 -0.046) 0.982 17.357 ( 0.494 0.000 0.222) 0.542 17.410 ( -1.018 0.000 1.351) 1.692 17.424 ( -0.193 0.000 -0.864) 0.886 17.479 ( -2.751 0.000 -0.318) 2.770 17.498 ( 0.660 0.000 0.067) 0.664 17.503 ( 0.457 0.000 -0.052) 0.460 17.528 ( -0.485 0.000 0.070) 0.490 17.533 ( -0.728 0.000 -0.061) 0.731 17.661 ( 1.811 0.000 -1.316) 2.238 17.705 ( 0.197 0.000 -2.460) 2.467 17.799 ( 0.359 0.000 -0.511) 0.624 17.827 ( -0.862 0.000 -0.448) 0.971 27.840 ( 0.113 0.000 -0.077) 0.137 27.845 ( 0.089 0.000 -0.071) 0.114 27.847 ( -0.092 0.000 -0.052) 0.106 27.850 ( -0.057 0.000 -0.116) 0.130 31.238 ( 2.659 0.000 3.887) 4.710 31.388 ( -4.134 0.000 5.178) 6.625 31.453 ( 0.345 0.000 0.199) 0.398 31.466 ( -0.203 0.000 -0.101) 0.226 31.499 ( -0.052 0.000 -0.063) 0.082 31.500 ( -0.076 0.000 -0.059) 0.097 31.733 ( 5.800 0.000 2.223) 6.212 32.151 ( -10.716 0.000 -5.977) 12.270 32.819 ( 7.429 0.000 5.644) 9.330 32.991 ( -0.905 0.000 3.284) 3.407 33.186 ( 6.539 0.000 -3.978) 7.654 33.445 ( -2.717 0.000 -8.426) 8.854 ======================= Grid point 66 (24/60) ======================= q-point: (-0.50 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.187 ( -12.310 0.000 -1.483) 12.399 1.187 ( 12.310 0.000 -1.483) 12.399 1.245 ( -12.135 0.000 4.297) 12.874 1.245 ( 12.135 0.000 4.297) 12.874 1.665 ( -5.020 0.000 -6.953) 8.576 1.665 ( 5.020 0.000 -6.953) 8.576 1.686 ( -3.841 0.000 -5.617) 6.805 1.686 ( 3.841 0.000 -5.617) 6.805 1.949 ( -4.148 0.000 2.810) 5.010 1.949 ( 4.148 0.000 2.810) 5.010 2.012 ( -2.647 0.000 4.322) 5.068 2.012 ( 2.647 0.000 4.322) 5.068 2.169 ( -16.866 0.000 5.656) 17.789 2.169 ( 16.866 0.000 5.656) 17.789 2.203 ( -1.489 0.000 1.370) 2.024 2.203 ( 1.489 0.000 1.370) 2.024 2.303 ( -0.642 0.000 -0.108) 0.651 2.303 ( 0.642 0.000 -0.108) 0.651 2.450 ( -2.666 0.000 0.170) 2.672 2.450 ( 2.666 0.000 0.170) 2.672 2.531 ( -1.841 0.000 -0.305) 1.866 2.531 ( 1.841 0.000 -0.305) 1.866 2.614 ( -0.610 0.000 0.710) 0.937 2.614 ( 0.610 0.000 0.710) 0.937 2.968 ( -1.168 0.000 -1.564) 1.952 2.968 ( 1.168 0.000 -1.564) 1.952 2.995 ( -3.442 0.000 1.611) 3.800 2.995 ( 3.442 0.000 1.611) 3.800 3.025 ( -8.661 0.000 -8.882) 12.405 3.025 ( 8.661 0.000 -8.882) 12.405 3.205 ( -1.396 0.000 1.384) 1.965 3.205 ( 1.396 0.000 1.384) 1.965 3.271 ( -0.268 0.000 1.599) 1.621 3.271 ( 0.268 0.000 1.599) 1.621 3.506 ( -1.572 0.000 -1.293) 2.035 3.506 ( 1.572 0.000 -1.293) 2.035 3.647 ( -1.637 0.000 1.373) 2.137 3.647 ( 1.637 0.000 1.373) 2.137 3.662 ( -2.024 0.000 1.681) 2.631 3.662 ( 2.024 0.000 1.681) 2.631 3.791 ( -0.581 0.000 -1.229) 1.359 3.791 ( 0.581 0.000 -1.229) 1.359 3.815 ( -4.399 0.000 7.323) 8.543 3.815 ( 4.399 0.000 7.323) 8.543 4.171 ( -5.419 0.000 3.772) 6.603 4.171 ( 5.419 0.000 3.772) 6.603 4.738 ( -12.717 0.000 -8.262) 15.165 4.738 ( 12.717 0.000 -8.262) 15.165 12.698 ( -1.304 0.000 0.789) 1.524 12.698 ( 1.304 0.000 0.789) 1.524 12.815 ( -0.023 0.000 -0.006) 0.024 12.815 ( 0.023 0.000 -0.006) 0.024 12.832 ( -1.794 0.000 0.241) 1.810 12.832 ( 1.794 0.000 0.241) 1.810 12.853 ( -0.144 0.000 0.022) 0.146 12.853 ( 0.144 0.000 0.022) 0.146 17.381 ( -1.523 0.000 0.464) 1.593 17.381 ( 1.523 0.000 0.464) 1.593 17.435 ( -1.270 0.000 -0.344) 1.316 17.435 ( 1.270 0.000 -0.344) 1.316 17.510 ( -0.130 0.000 -0.003) 0.130 17.510 ( 0.130 0.000 -0.003) 0.130 17.520 ( -0.132 0.000 0.014) 0.133 17.520 ( 0.132 0.000 0.014) 0.133 17.694 ( -1.143 0.000 -2.041) 2.340 17.694 ( 1.143 0.000 -2.041) 2.340 17.809 ( -0.666 0.000 -0.235) 0.707 17.809 ( 0.666 0.000 -0.235) 0.707 27.843 ( -0.160 0.000 -0.104) 0.191 27.843 ( 0.160 0.000 -0.104) 0.191 27.848 ( -0.133 0.000 -0.086) 0.159 27.848 ( 0.133 0.000 -0.086) 0.159 31.306 ( -3.598 0.000 4.944) 6.114 31.306 ( 3.598 0.000 4.944) 6.114 31.460 ( -0.336 0.000 0.068) 0.342 31.460 ( 0.336 0.000 0.068) 0.342 31.499 ( -0.037 0.000 -0.079) 0.087 31.499 ( 0.037 0.000 -0.079) 0.087 31.914 ( -10.584 0.000 -2.706) 10.924 31.914 ( 10.584 0.000 -2.706) 10.924 32.941 ( -3.912 0.000 3.554) 5.285 32.941 ( 3.912 0.000 3.554) 5.285 33.337 ( -6.803 0.000 -4.855) 8.358 33.337 ( 6.803 0.000 -4.855) 8.358 ======================= Grid point 70 (25/60) ======================= q-point: ( 0.00 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.580 ( 0.000 15.326 12.070) 19.508 0.586 ( 0.000 14.942 12.860) 19.714 0.957 ( 0.000 21.466 16.690) 27.191 1.270 ( 0.000 5.921 0.406) 5.935 1.337 ( 0.000 7.953 -8.309) 11.502 1.610 ( 0.000 0.964 4.455) 4.558 1.721 ( 0.000 -0.114 -2.324) 2.327 1.724 ( 0.000 2.395 2.051) 3.153 1.931 ( 0.000 -2.944 -0.811) 3.054 1.946 ( 0.000 -1.065 1.556) 1.885 2.034 ( 0.000 0.159 0.932) 0.945 2.110 ( 0.000 1.459 -0.228) 1.476 2.113 ( 0.000 -0.354 0.111) 0.371 2.139 ( 0.000 1.991 -0.558) 2.068 2.153 ( 0.000 -0.063 3.154) 3.154 2.210 ( 0.000 4.998 0.151) 5.000 2.279 ( 0.000 -3.260 -1.142) 3.454 2.369 ( 0.000 1.768 -3.154) 3.616 2.379 ( 0.000 1.884 -6.361) 6.634 2.438 ( 0.000 1.963 -3.508) 4.020 2.474 ( 0.000 0.141 -1.072) 1.081 2.608 ( 0.000 -2.750 -3.478) 4.434 2.652 ( 0.000 -0.589 -0.209) 0.625 2.737 ( 0.000 9.324 -4.354) 10.290 2.874 ( 0.000 2.231 1.491) 2.684 2.895 ( 0.000 -0.469 -0.172) 0.500 2.998 ( 0.000 0.749 0.205) 0.777 3.086 ( 0.000 -3.608 -0.190) 3.613 3.168 ( 0.000 3.883 -2.067) 4.398 3.173 ( 0.000 0.025 -2.685) 2.685 3.247 ( 0.000 1.820 1.345) 2.263 3.325 ( 0.000 6.328 -1.923) 6.613 3.331 ( 0.000 -3.778 3.334) 5.038 3.396 ( 0.000 -1.508 3.241) 3.575 3.423 ( 0.000 1.746 -0.271) 1.766 3.534 ( 0.000 -5.441 5.884) 8.014 3.592 ( 0.000 -0.835 0.522) 0.985 3.599 ( 0.000 -1.282 -2.443) 2.759 3.640 ( 0.000 -3.655 -0.932) 3.772 3.682 ( 0.000 5.867 1.671) 6.100 3.699 ( 0.000 -3.857 -2.618) 4.662 3.845 ( 0.000 1.721 -1.755) 2.458 3.868 ( 0.000 0.366 2.839) 2.863 3.884 ( 0.000 3.167 1.921) 3.704 3.987 ( 0.000 4.159 -2.750) 4.986 4.154 ( 0.000 -0.127 -3.454) 3.456 4.415 ( 0.000 -6.970 12.109) 13.972 5.076 ( 0.000 -7.200 -6.465) 9.677 12.641 ( 0.000 -0.442 0.348) 0.563 12.692 ( 0.000 -1.035 -0.711) 1.256 12.754 ( 0.000 -1.355 0.949) 1.654 12.800 ( 0.000 1.761 -0.024) 1.761 12.823 ( 0.000 2.715 -0.140) 2.719 12.827 ( 0.000 -1.779 -0.402) 1.824 12.906 ( 0.000 1.704 0.329) 1.735 12.933 ( 0.000 2.256 -0.085) 2.258 17.327 ( 0.000 -1.843 -0.754) 1.991 17.373 ( 0.000 -3.316 -0.896) 3.435 17.459 ( 0.000 -0.915 2.130) 2.318 17.467 ( 0.000 -1.082 0.251) 1.111 17.542 ( 0.000 0.680 0.574) 0.890 17.572 ( 0.000 2.047 0.156) 2.053 17.574 ( 0.000 3.336 0.162) 3.340 17.613 ( 0.000 2.326 -1.060) 2.556 17.623 ( 0.000 0.654 -0.135) 0.668 17.681 ( 0.000 0.765 -1.557) 1.735 17.741 ( 0.000 -0.574 1.231) 1.358 17.831 ( 0.000 -1.419 -0.637) 1.555 27.838 ( 0.000 -0.083 0.073) 0.110 27.843 ( 0.000 -0.011 0.045) 0.046 27.847 ( 0.000 -0.222 0.019) 0.222 27.848 ( 0.000 -0.008 -0.028) 0.029 31.169 ( 0.000 -0.831 2.576) 2.707 31.454 ( 0.000 -2.526 4.098) 4.814 31.468 ( 0.000 -2.419 -4.566) 5.167 31.510 ( 0.000 5.331 0.451) 5.350 31.516 ( 0.000 0.957 0.066) 0.959 31.557 ( 0.000 5.112 -0.545) 5.141 32.017 ( 0.000 2.803 3.816) 4.735 32.324 ( 0.000 -0.182 -6.204) 6.206 32.606 ( 0.000 -2.646 6.864) 7.357 32.924 ( 0.000 -4.500 -2.614) 5.204 33.026 ( 0.000 -4.871 0.233) 4.877 33.162 ( 0.000 1.806 -6.296) 6.550 ======================= Grid point 71 (26/60) ======================= q-point: ( 0.17 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.614 ( 8.205 10.870 11.116) 17.579 0.735 ( 11.907 11.526 10.088) 19.401 1.245 ( 16.988 12.572 2.577) 21.290 1.340 ( 9.485 10.520 6.830) 15.725 1.398 ( 4.946 7.857 -6.051) 11.082 1.645 ( 1.158 0.793 0.827) 1.629 1.674 ( -1.414 3.085 0.158) 3.398 1.759 ( 1.491 0.091 0.389) 1.544 1.911 ( -1.515 -0.256 -2.433) 2.877 1.945 ( -1.270 -1.958 4.206) 4.811 2.033 ( -5.542 -0.265 1.465) 5.739 2.053 ( 1.357 2.113 1.627) 2.992 2.121 ( 0.820 -0.221 -0.331) 0.911 2.134 ( 1.440 -1.688 -1.083) 2.469 2.182 ( 2.082 2.217 1.627) 3.449 2.203 ( -0.946 4.393 -0.046) 4.494 2.283 ( 0.358 -1.588 -0.449) 1.688 2.323 ( -2.828 4.579 -2.630) 5.990 2.423 ( -0.293 0.079 -0.868) 0.920 2.460 ( 3.647 -2.492 -5.625) 7.152 2.483 ( 1.587 0.582 -2.922) 3.375 2.617 ( 0.840 -1.305 -1.533) 2.181 2.648 ( 0.228 1.849 -1.787) 2.581 2.721 ( -0.256 4.892 -2.696) 5.591 2.895 ( 1.366 1.103 -0.322) 1.785 2.935 ( 2.837 0.638 0.408) 2.936 2.989 ( -5.396 0.459 0.475) 5.436 3.024 ( -2.343 3.201 0.952) 4.080 3.083 ( -1.254 -2.314 0.836) 2.761 3.199 ( -1.572 -0.754 -1.912) 2.588 3.256 ( -1.169 -1.307 2.209) 2.820 3.283 ( 0.675 1.926 -1.348) 2.445 3.330 ( -5.060 2.287 0.850) 5.618 3.343 ( -3.859 0.565 0.647) 3.954 3.415 ( 2.594 -0.260 2.981) 3.960 3.503 ( 0.863 1.610 1.542) 2.391 3.594 ( -1.427 0.303 -1.802) 2.318 3.615 ( 2.074 -4.537 -0.463) 5.010 3.678 ( -1.043 0.189 -0.219) 1.083 3.690 ( 0.057 1.604 0.022) 1.606 3.749 ( 3.802 -2.179 0.440) 4.404 3.791 ( -1.682 1.621 -1.010) 2.545 3.875 ( -0.839 4.332 1.838) 4.780 3.901 ( 1.070 2.574 4.532) 5.321 4.026 ( 2.410 1.668 -3.464) 4.538 4.222 ( 6.676 -1.676 -3.961) 7.942 4.359 ( -4.192 -5.839 12.222) 14.179 5.047 ( -3.849 -8.088 -8.379) 12.265 12.649 ( 0.708 -0.437 0.524) 0.983 12.706 ( 1.000 -1.134 -0.810) 1.716 12.757 ( 0.163 -1.420 1.562) 2.118 12.807 ( 0.610 1.842 0.056) 1.941 12.824 ( 0.188 2.666 -0.098) 2.675 12.832 ( 0.269 -1.825 -0.440) 1.897 12.905 ( -0.360 1.930 -0.089) 1.965 12.923 ( -0.882 2.164 -0.013) 2.337 17.330 ( 0.292 -1.968 -0.526) 2.058 17.375 ( 0.201 -2.914 -0.959) 3.075 17.409 ( -2.289 -0.588 2.388) 3.360 17.472 ( -0.627 -1.426 -0.108) 1.562 17.537 ( -0.561 0.713 0.543) 1.057 17.542 ( -1.544 0.670 0.430) 1.737 17.553 ( -1.217 3.004 0.073) 3.242 17.583 ( -2.085 1.045 -0.391) 2.364 17.655 ( 2.184 2.419 -0.361) 3.279 17.706 ( 1.451 0.655 -1.016) 1.888 17.777 ( 1.671 -0.412 -1.250) 2.127 17.827 ( -0.358 -1.332 -0.617) 1.511 27.838 ( 0.011 -0.079 0.030) 0.085 27.842 ( -0.010 -0.093 0.064) 0.114 27.848 ( -0.007 -0.115 -0.035) 0.121 27.848 ( 0.044 -0.075 -0.040) 0.095 31.185 ( 1.473 -0.735 2.762) 3.216 31.411 ( -2.459 -2.449 2.266) 4.144 31.484 ( -0.778 -0.348 -0.011) 0.852 31.501 ( -0.768 1.443 0.153) 1.642 31.525 ( 1.231 2.748 -0.633) 3.077 31.571 ( 1.790 5.528 -2.383) 6.280 31.847 ( -8.448 9.881 8.110) 15.323 32.328 ( -2.131 1.039 -7.789) 8.142 32.654 ( 4.865 -1.536 7.931) 9.430 32.921 ( 0.181 -5.272 1.501) 5.485 33.034 ( 1.880 -5.299 -2.455) 6.135 33.313 ( 6.707 -6.495 -9.656) 13.432 ======================= Grid point 72 (27/60) ======================= q-point: ( 0.33 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.888 ( 15.252 4.337 3.718) 16.286 1.030 ( 14.661 7.749 6.106) 17.671 1.365 ( -0.997 3.830 -3.786) 5.477 1.472 ( -1.150 6.365 1.512) 6.642 1.622 ( 1.335 2.097 -6.649) 7.099 1.670 ( -0.886 1.402 -2.635) 3.114 1.733 ( 7.909 6.374 -1.003) 10.207 1.809 ( 3.386 6.219 1.454) 7.229 1.845 ( 6.274 4.606 2.868) 8.295 1.935 ( 1.092 2.062 2.521) 3.435 1.996 ( 1.138 0.329 3.782) 3.963 2.071 ( -0.902 2.720 3.414) 4.457 2.107 ( -2.021 -0.163 -1.056) 2.286 2.146 ( -0.321 2.200 0.957) 2.420 2.178 ( -0.602 -0.539 2.500) 2.627 2.240 ( 3.568 0.188 0.458) 3.602 2.298 ( 1.479 1.315 0.849) 2.153 2.313 ( 0.864 0.524 -3.760) 3.894 2.435 ( 0.390 -1.252 0.357) 1.359 2.493 ( 1.114 -3.204 -3.132) 4.617 2.508 ( 0.233 0.576 -2.931) 2.997 2.614 ( -1.827 0.129 1.320) 2.257 2.658 ( -0.223 2.301 -0.391) 2.345 2.760 ( -5.572 3.998 -0.912) 6.919 2.833 ( 2.015 2.289 -1.191) 3.274 2.920 ( 0.563 -0.419 -1.456) 1.616 2.953 ( -0.738 0.483 -0.575) 1.053 3.016 ( 1.865 2.729 1.506) 3.632 3.092 ( -0.477 -2.483 -3.129) 4.023 3.132 ( -4.993 0.485 -0.905) 5.098 3.218 ( -1.592 -2.097 1.501) 3.031 3.234 ( -1.578 0.625 1.085) 2.015 3.287 ( -1.278 3.209 2.389) 4.200 3.302 ( -0.522 3.116 -0.431) 3.188 3.484 ( 3.089 0.046 0.727) 3.174 3.540 ( 1.514 -0.764 -0.467) 1.759 3.556 ( -1.233 0.011 -0.723) 1.429 3.628 ( -0.135 -4.523 0.277) 4.533 3.646 ( -0.945 -3.066 -0.147) 3.212 3.706 ( 0.263 2.990 0.207) 3.008 3.758 ( 0.648 1.092 0.536) 1.378 3.821 ( 1.262 3.739 3.018) 4.968 3.854 ( -0.605 4.808 1.029) 4.954 3.910 ( -0.453 3.390 6.316) 7.182 4.074 ( 2.487 -0.573 -1.318) 2.873 4.254 ( -5.437 -4.342 8.668) 11.115 4.420 ( 11.054 -4.324 -6.234) 13.407 4.902 ( -9.418 -7.460 -8.649) 14.804 12.669 ( 1.097 -0.321 0.706) 1.343 12.714 ( -0.494 -0.756 -0.066) 0.906 12.773 ( 1.524 -1.565 1.157) 2.472 12.824 ( 0.934 1.983 0.132) 2.195 12.826 ( -0.265 -0.020 -0.202) 0.334 12.840 ( 0.686 0.774 -0.250) 1.064 12.888 ( -1.144 1.737 -0.108) 2.082 12.898 ( -1.357 2.199 0.076) 2.585 17.341 ( 0.789 -1.740 -0.281) 1.931 17.374 ( -0.542 -2.158 0.121) 2.228 17.388 ( 0.363 -1.619 0.651) 1.783 17.445 ( -1.822 -1.446 -0.248) 2.339 17.514 ( -0.885 0.233 0.232) 0.944 17.520 ( -0.848 0.551 0.274) 1.048 17.536 ( -0.406 1.463 0.105) 1.522 17.548 ( -1.064 1.032 -0.167) 1.492 17.702 ( 2.088 2.885 -0.812) 3.653 17.732 ( 0.870 1.169 -1.109) 1.832 17.793 ( 0.093 -0.527 -1.111) 1.233 17.816 ( -0.711 -0.674 -0.713) 1.212 27.839 ( 0.107 -0.100 -0.038) 0.151 27.843 ( 0.054 -0.168 0.012) 0.177 27.846 ( -0.074 -0.034 -0.059) 0.101 27.848 ( -0.047 -0.114 -0.056) 0.136 31.229 ( 2.625 -0.696 3.376) 4.333 31.355 ( -2.830 -1.689 3.601) 4.881 31.465 ( -0.592 -0.505 0.721) 1.061 31.480 ( -1.034 -0.244 0.362) 1.122 31.543 ( 0.849 4.366 -0.328) 4.460 31.603 ( -0.609 8.620 -2.393) 8.966 31.796 ( 4.485 6.113 3.428) 8.321 32.197 ( -9.429 4.408 -6.321) 12.177 32.784 ( 6.021 -3.153 5.464) 8.721 32.915 ( -0.783 -6.631 3.890) 7.727 33.130 ( 6.610 -5.054 -3.791) 9.144 33.363 ( -1.476 -6.790 -6.922) 9.808 ======================= Grid point 73 (28/60) ======================= q-point: (-0.50 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.196 ( -12.331 2.502 -0.976) 12.620 1.196 ( 12.331 2.502 -0.976) 12.620 1.323 ( -11.276 5.911 4.575) 13.528 1.323 ( 11.276 5.911 4.575) 13.528 1.658 ( -0.531 0.890 -5.037) 5.142 1.658 ( 0.531 0.890 -5.037) 5.142 1.773 ( -2.577 5.297 -6.241) 8.582 1.773 ( 2.577 5.297 -6.241) 8.582 1.966 ( -3.916 2.067 1.024) 4.544 1.966 ( 3.916 2.067 1.024) 4.544 2.062 ( -1.647 2.599 3.829) 4.912 2.062 ( 1.647 2.599 3.829) 4.912 2.149 ( -2.652 -1.270 2.667) 3.970 2.149 ( 2.652 -1.270 2.667) 3.970 2.248 ( -8.915 5.325 2.870) 10.774 2.248 ( 8.915 5.325 2.870) 10.774 2.312 ( -0.326 1.127 -0.868) 1.459 2.312 ( 0.326 1.127 -0.868) 1.459 2.449 ( -3.579 -0.375 2.485) 4.373 2.449 ( 3.579 -0.375 2.485) 4.373 2.526 ( -2.077 -0.701 -1.278) 2.538 2.526 ( 2.077 -0.701 -1.278) 2.538 2.660 ( -0.987 3.772 0.526) 3.934 2.660 ( 0.987 3.772 0.526) 3.934 2.914 ( -1.294 -3.270 -0.903) 3.631 2.914 ( 1.294 -3.270 -0.903) 3.631 3.015 ( -5.781 0.623 -5.610) 8.080 3.015 ( 5.781 0.623 -5.610) 8.080 3.056 ( -2.099 2.973 0.179) 3.644 3.056 ( 2.099 2.973 0.179) 3.644 3.212 ( -0.662 -1.038 1.578) 2.002 3.212 ( 0.662 -1.038 1.578) 2.002 3.283 ( -0.737 3.332 0.829) 3.512 3.283 ( 0.737 3.332 0.829) 3.512 3.516 ( -1.056 0.884 -1.419) 1.977 3.516 ( 1.056 0.884 -1.419) 1.977 3.601 ( -2.018 -3.033 0.370) 3.662 3.601 ( 2.018 -3.033 0.370) 3.662 3.675 ( -2.570 -3.306 0.289) 4.197 3.675 ( 2.570 -3.306 0.289) 4.197 3.801 ( -2.305 5.556 3.275) 6.849 3.801 ( 2.305 5.556 3.275) 6.849 3.878 ( -2.060 3.274 4.389) 5.851 3.878 ( 2.060 3.274 4.389) 5.851 4.145 ( -4.348 -2.107 2.946) 5.658 4.145 ( 4.348 -2.107 2.946) 5.658 4.669 ( -11.888 -6.196 -7.778) 15.499 4.669 ( 11.888 -6.196 -7.778) 15.499 12.694 ( -1.186 -0.345 0.682) 1.411 12.694 ( 1.186 -0.345 0.682) 1.411 12.807 ( -1.400 -1.501 0.025) 2.053 12.807 ( 1.400 -1.501 0.025) 2.053 12.847 ( -0.796 2.043 0.154) 2.198 12.847 ( 0.796 2.043 0.154) 2.198 12.873 ( -0.604 1.849 -0.032) 1.946 12.873 ( 0.604 1.849 -0.032) 1.946 17.360 ( -0.826 -1.913 0.033) 2.084 17.360 ( 0.826 -1.913 0.033) 2.084 17.407 ( -1.408 -1.358 0.143) 1.961 17.407 ( 1.408 -1.358 0.143) 1.961 17.508 ( -0.206 -0.030 0.058) 0.216 17.508 ( 0.206 -0.030 0.058) 0.216 17.534 ( -0.252 1.100 -0.038) 1.129 17.534 ( 0.252 1.100 -0.038) 1.129 17.735 ( -0.767 2.493 -1.296) 2.912 17.735 ( 0.767 2.493 -1.296) 2.912 17.799 ( -0.691 -0.752 -0.553) 1.162 17.799 ( 0.691 -0.752 -0.553) 1.162 27.842 ( -0.133 -0.145 -0.085) 0.214 27.842 ( 0.133 -0.145 -0.085) 0.214 27.847 ( -0.101 -0.072 -0.023) 0.126 27.847 ( 0.101 -0.072 -0.023) 0.126 31.291 ( -3.082 -0.982 3.976) 5.126 31.291 ( 3.082 -0.982 3.976) 5.126 31.463 ( -0.456 -0.902 0.537) 1.144 31.463 ( 0.456 -0.902 0.537) 1.144 31.569 ( -1.636 6.775 -0.407) 6.981 31.569 ( 1.636 6.775 -0.407) 6.981 31.973 ( -10.527 5.425 -2.930) 12.199 31.973 ( 10.527 5.425 -2.930) 12.199 32.879 ( -2.901 -5.488 3.809) 7.284 32.879 ( 2.901 -5.488 3.809) 7.284 33.276 ( -6.156 -5.409 -4.319) 9.264 33.276 ( 6.156 -5.409 -4.319) 9.264 ======================= Grid point 77 (29/60) ======================= q-point: ( 0.00 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.911 ( 0.000 15.382 8.291) 17.474 0.929 ( 0.000 16.926 6.466) 18.119 1.267 ( 0.000 8.596 0.370) 8.604 1.527 ( 0.000 9.147 -8.455) 12.456 1.569 ( 0.000 17.459 3.939) 17.898 1.639 ( 0.000 2.129 2.312) 3.143 1.729 ( 0.000 0.263 -1.741) 1.760 1.784 ( 0.000 3.705 4.510) 5.837 1.851 ( 0.000 -3.698 1.120) 3.864 1.933 ( 0.000 0.884 2.993) 3.121 2.018 ( 0.000 -1.946 -0.718) 2.074 2.107 ( 0.000 -0.806 -2.272) 2.410 2.126 ( 0.000 1.442 -0.973) 1.740 2.142 ( 0.000 -0.920 1.996) 2.198 2.172 ( 0.000 -0.364 1.572) 1.614 2.205 ( 0.000 -2.735 0.716) 2.827 2.261 ( 0.000 -1.127 0.799) 1.382 2.394 ( 0.000 1.200 -1.852) 2.206 2.396 ( 0.000 -1.343 -3.833) 4.062 2.445 ( 0.000 -1.868 -0.060) 1.869 2.448 ( 0.000 0.560 -1.763) 1.850 2.565 ( 0.000 -2.483 -1.393) 2.847 2.733 ( 0.000 6.699 -0.134) 6.701 2.903 ( 0.000 2.900 -0.969) 3.058 2.920 ( 0.000 4.111 -2.617) 4.873 2.944 ( 0.000 5.870 -4.719) 7.532 3.006 ( 0.000 0.468 -3.367) 3.399 3.049 ( 0.000 0.299 -1.980) 2.003 3.163 ( 0.000 -8.590 7.799) 11.602 3.182 ( 0.000 0.983 0.288) 1.024 3.275 ( 0.000 4.904 0.514) 4.931 3.303 ( 0.000 3.662 -2.641) 4.515 3.417 ( 0.000 0.674 2.617) 2.702 3.424 ( 0.000 -2.659 -0.529) 2.711 3.456 ( 0.000 4.139 -0.922) 4.240 3.472 ( 0.000 -1.131 0.418) 1.206 3.549 ( 0.000 -1.005 -1.712) 1.985 3.570 ( 0.000 -3.036 -3.166) 4.386 3.587 ( 0.000 0.713 2.732) 2.823 3.657 ( 0.000 -0.129 0.224) 0.258 3.809 ( 0.000 5.357 0.036) 5.357 3.871 ( 0.000 0.865 -1.464) 1.700 3.886 ( 0.000 1.857 3.666) 4.109 3.951 ( 0.000 2.956 2.637) 3.961 4.049 ( 0.000 2.391 -1.268) 2.706 4.154 ( 0.000 0.139 -1.693) 1.699 4.237 ( 0.000 -8.814 9.465) 12.933 4.880 ( 0.000 -11.626 -6.665) 13.401 12.636 ( 0.000 -0.088 0.069) 0.112 12.671 ( 0.000 -0.900 -0.519) 1.039 12.726 ( 0.000 -1.237 0.585) 1.369 12.778 ( 0.000 -2.100 -0.656) 2.200 12.859 ( 0.000 2.941 0.446) 2.974 12.889 ( 0.000 3.369 -0.285) 3.381 12.944 ( 0.000 1.673 0.585) 1.773 12.975 ( 0.000 1.729 0.107) 1.732 17.326 ( 0.000 1.038 -2.163) 2.399 17.332 ( 0.000 -0.606 -0.807) 1.009 17.448 ( 0.000 -0.093 1.623) 1.626 17.455 ( 0.000 -0.045 0.183) 0.188 17.551 ( 0.000 0.329 0.688) 0.762 17.581 ( 0.000 -0.313 0.319) 0.447 17.625 ( 0.000 1.160 -1.039) 1.557 17.642 ( 0.000 0.604 -1.030) 1.194 17.659 ( 0.000 1.935 0.781) 2.087 17.679 ( 0.000 -0.524 1.004) 1.133 17.734 ( 0.000 -0.243 0.286) 0.375 17.794 ( 0.000 -1.898 -0.421) 1.944 27.837 ( 0.000 0.029 0.134) 0.137 27.842 ( 0.000 -0.204 0.100) 0.227 27.842 ( 0.000 -0.051 0.080) 0.095 27.848 ( 0.000 -0.009 -0.047) 0.048 31.161 ( 0.000 0.257 0.972) 1.006 31.396 ( 0.000 -2.669 4.909) 5.588 31.400 ( 0.000 -3.791 -4.182) 5.645 31.508 ( 0.000 -1.708 0.242) 1.725 31.656 ( 0.000 7.335 0.464) 7.349 31.674 ( 0.000 5.761 0.070) 5.761 32.083 ( 0.000 2.956 2.763) 4.047 32.316 ( 0.000 -0.736 -5.099) 5.151 32.533 ( 0.000 -3.702 5.677) 6.777 32.814 ( 0.000 -6.289 -3.656) 7.274 32.924 ( 0.000 -2.963 2.546) 3.907 33.175 ( 0.000 -0.533 -5.639) 5.664 ======================= Grid point 78 (30/60) ======================= q-point: ( 0.17 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.913 ( 2.591 15.949 7.398) 17.772 1.010 ( 8.189 14.006 7.275) 17.781 1.400 ( 7.384 6.728 -3.282) 10.515 1.575 ( 4.204 8.550 -5.211) 10.860 1.657 ( 0.269 1.165 -1.075) 1.608 1.663 ( 5.614 7.567 -0.118) 9.423 1.767 ( 3.416 4.119 -0.751) 5.404 1.796 ( 3.959 5.052 6.043) 8.816 1.890 ( 3.141 -1.833 0.732) 3.710 1.941 ( 2.060 4.488 2.487) 5.529 2.044 ( -4.115 2.170 0.919) 4.743 2.091 ( -0.260 -1.289 -1.206) 1.784 2.099 ( 2.764 1.331 1.333) 3.345 2.131 ( 0.049 1.088 0.566) 1.228 2.177 ( 0.191 -3.378 -0.716) 3.458 2.208 ( 0.206 -0.595 1.838) 1.943 2.283 ( 1.328 -0.412 1.566) 2.095 2.373 ( -1.196 -1.588 -1.656) 2.587 2.400 ( -0.389 -2.538 -3.640) 4.455 2.440 ( 1.318 -1.418 -0.718) 2.065 2.492 ( 0.654 2.758 -2.188) 3.581 2.579 ( 2.338 -2.344 -0.546) 3.355 2.747 ( 0.885 6.912 -0.815) 7.016 2.836 ( -4.135 6.407 -2.258) 7.953 2.931 ( 1.526 -0.740 -0.894) 1.917 2.955 ( -1.338 2.463 -3.881) 4.787 3.005 ( -1.603 0.695 -1.982) 2.642 3.038 ( 0.750 0.393 -1.646) 1.851 3.120 ( -3.977 2.530 2.253) 5.224 3.139 ( -0.263 -2.405 3.450) 4.214 3.250 ( -2.341 3.420 -0.948) 4.251 3.322 ( 2.196 0.787 0.202) 2.342 3.353 ( -5.089 -0.390 0.197) 5.107 3.415 ( -1.675 3.539 2.241) 4.511 3.445 ( -0.843 2.742 1.792) 3.383 3.506 ( 2.251 -5.155 -0.507) 5.648 3.549 ( 1.372 2.213 -0.260) 2.617 3.560 ( -0.184 -3.928 -2.084) 4.451 3.630 ( -2.419 -0.060 0.124) 2.423 3.682 ( 2.821 -2.876 -1.234) 4.213 3.814 ( 0.362 3.412 -0.430) 3.458 3.840 ( 0.918 5.280 1.001) 5.452 3.919 ( 1.281 1.005 2.824) 3.259 3.977 ( 1.466 3.350 4.361) 5.692 4.062 ( 0.779 1.708 -1.959) 2.713 4.183 ( 3.122 -1.923 -2.078) 4.214 4.213 ( -1.928 -7.052 7.359) 10.373 4.840 ( -4.013 -11.576 -6.940) 14.081 12.643 ( 0.684 -0.122 0.232) 0.733 12.682 ( 0.967 -1.001 -0.587) 1.510 12.727 ( 0.072 -1.295 1.016) 1.647 12.784 ( 0.390 -2.199 -0.612) 2.316 12.863 ( 0.406 2.912 0.404) 2.968 12.890 ( 0.132 3.330 -0.245) 3.342 12.946 ( -0.132 1.794 0.029) 1.799 12.965 ( -0.821 1.749 0.209) 1.943 17.318 ( -0.382 0.623 -1.385) 1.566 17.340 ( 0.456 -0.361 -0.990) 1.148 17.408 ( -2.237 0.472 1.978) 3.023 17.455 ( -0.705 -0.218 -0.010) 0.738 17.543 ( -0.740 0.214 0.611) 0.983 17.552 ( -1.843 0.158 0.548) 1.929 17.598 ( -1.882 0.436 -0.330) 1.959 17.601 ( -1.902 1.577 -0.218) 2.481 17.697 ( 1.655 -0.187 0.382) 1.709 17.704 ( 2.135 0.988 0.124) 2.356 17.767 ( 1.311 -0.854 -1.148) 1.941 17.795 ( 0.535 -1.468 -0.374) 1.606 27.837 ( 0.007 0.039 0.128) 0.134 27.840 ( -0.062 -0.125 0.100) 0.172 27.844 ( 0.077 -0.131 0.033) 0.156 27.848 ( -0.014 -0.005 -0.041) 0.044 31.176 ( 1.374 0.093 1.434) 1.988 31.363 ( -1.592 -2.140 2.011) 3.341 31.429 ( 0.620 -3.631 -0.865) 3.783 31.492 ( -1.384 -2.066 0.507) 2.538 31.640 ( -0.285 6.322 0.171) 6.330 31.699 ( 2.446 6.258 -1.661) 6.921 32.030 ( -4.222 6.899 3.964) 9.007 32.363 ( 2.550 2.302 -6.201) 7.089 32.592 ( 4.326 -5.025 4.650) 8.098 32.819 ( -0.743 -2.967 1.848) 3.573 32.892 ( 0.015 -7.089 -1.021) 7.162 33.201 ( 1.585 -4.236 -5.274) 6.947 ======================= Grid point 79 (31/60) ======================= q-point: ( 0.33 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.065 ( 10.571 11.760 4.586) 16.464 1.230 ( 11.628 10.897 4.620) 16.592 1.471 ( -2.431 5.730 -3.076) 6.943 1.605 ( -2.056 5.993 3.658) 7.317 1.667 ( 0.769 2.212 -4.313) 4.908 1.702 ( -0.077 1.832 -2.113) 2.798 1.827 ( 2.362 4.764 -3.657) 6.454 1.900 ( -0.339 3.485 -4.383) 5.610 1.956 ( 5.339 0.593 0.608) 5.406 1.977 ( 0.240 0.457 1.752) 1.826 2.038 ( -1.349 -1.436 -1.473) 2.460 2.105 ( 5.525 3.573 0.874) 6.637 2.157 ( 1.044 3.702 2.401) 4.535 2.167 ( -1.670 -0.060 3.960) 4.298 2.217 ( 6.622 5.448 1.865) 8.776 2.229 ( 5.553 0.562 -0.080) 5.582 2.307 ( 1.735 0.694 2.692) 3.277 2.369 ( 0.651 -2.334 0.620) 2.501 2.403 ( 0.732 -1.326 -4.293) 4.552 2.461 ( 0.415 3.175 -0.870) 3.318 2.493 ( 0.382 -1.411 -2.726) 3.093 2.628 ( 1.089 0.344 1.871) 2.192 2.719 ( -2.447 5.751 -1.584) 6.447 2.809 ( -0.931 1.108 -1.842) 2.342 2.873 ( -4.868 -0.476 1.247) 5.048 2.928 ( -3.848 1.051 0.231) 3.995 2.983 ( 3.115 2.997 -3.352) 5.470 3.080 ( 1.896 0.700 -2.172) 2.967 3.090 ( 0.895 3.987 -0.348) 4.101 3.145 ( -0.325 0.684 0.398) 0.855 3.185 ( -2.784 1.841 2.071) 3.928 3.251 ( -3.590 0.410 0.286) 3.624 3.373 ( 1.266 2.672 1.577) 3.351 3.389 ( -0.063 4.421 1.075) 4.550 3.452 ( 1.422 -1.306 2.723) 3.338 3.517 ( -0.556 -5.580 0.070) 5.608 3.556 ( -0.749 -0.397 0.008) 0.848 3.558 ( -0.267 -1.279 -1.514) 2.000 3.570 ( -2.068 -1.333 0.017) 2.461 3.669 ( -2.664 -3.203 -1.742) 4.516 3.851 ( 2.610 3.606 0.622) 4.495 3.898 ( 3.096 5.170 2.577) 6.555 3.941 ( 0.443 2.235 1.984) 3.021 3.981 ( -1.225 2.878 7.066) 7.727 4.074 ( 0.865 0.802 -1.418) 1.844 4.162 ( -2.440 -3.414 4.065) 5.843 4.306 ( 7.970 -6.052 -5.328) 11.338 4.705 ( -8.402 -10.745 -6.932) 15.301 12.663 ( 1.106 -0.188 0.443) 1.206 12.699 ( 0.092 -0.626 -0.291) 0.696 12.735 ( 1.082 -1.798 0.963) 2.309 12.786 ( -0.369 -2.302 -0.408) 2.367 12.876 ( 0.802 2.792 0.316) 2.922 12.898 ( 0.748 3.135 -0.218) 3.230 12.928 ( -1.339 2.020 0.048) 2.424 12.947 ( -0.964 2.137 -0.075) 2.346 17.315 ( 0.270 0.031 -0.449) 0.526 17.344 ( -0.292 -0.461 -0.808) 0.975 17.381 ( -0.108 0.518 1.557) 1.645 17.429 ( -1.565 -0.170 -0.031) 1.575 17.520 ( -0.993 0.311 0.422) 1.123 17.524 ( -0.899 0.242 0.345) 0.992 17.566 ( -1.021 0.519 -0.047) 1.147 17.568 ( -1.179 1.210 -0.053) 1.691 17.727 ( 1.195 -0.892 0.098) 1.495 17.753 ( 1.755 1.323 -0.236) 2.210 17.769 ( -0.023 -1.488 -0.890) 1.734 17.812 ( 0.282 -0.215 -1.303) 1.351 27.838 ( 0.040 0.005 0.089) 0.097 27.839 ( 0.004 -0.139 0.067) 0.154 27.845 ( 0.014 -0.076 -0.017) 0.079 27.847 ( -0.053 -0.018 -0.023) 0.061 31.218 ( 2.451 -0.216 2.345) 3.399 31.325 ( -2.043 -1.130 2.767) 3.620 31.423 ( -0.557 -3.007 -0.166) 3.063 31.454 ( -1.933 -2.371 0.830) 3.169 31.663 ( 2.425 6.441 -0.411) 6.895 31.779 ( 2.664 7.477 -4.945) 9.352 31.957 ( 0.284 7.924 4.155) 8.952 32.325 ( -7.226 7.006 -7.839) 12.758 32.681 ( 3.951 -7.500 3.367) 9.121 32.777 ( -1.317 -3.912 7.546) 8.601 32.994 ( 7.207 -7.426 -3.302) 10.862 33.209 ( -1.342 -7.215 -4.085) 8.399 ======================= Grid point 80 (32/60) ======================= q-point: (-0.50 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.306 ( -10.780 7.627 0.410) 13.212 1.306 ( 10.780 7.627 0.410) 13.212 1.471 ( -9.794 8.087 3.621) 13.207 1.471 ( 9.794 8.087 3.621) 13.207 1.690 ( -1.353 1.814 -2.716) 3.535 1.690 ( 1.353 1.814 -2.716) 3.535 1.877 ( -2.113 4.726 -5.080) 7.253 1.877 ( 2.113 4.726 -5.080) 7.253 1.990 ( -0.848 -0.150 0.957) 1.287 1.990 ( 0.848 -0.150 0.957) 1.287 2.092 ( -4.342 1.244 -1.409) 4.732 2.092 ( 4.342 1.244 -1.409) 4.732 2.150 ( -0.489 -0.557 2.489) 2.597 2.150 ( 0.489 -0.557 2.489) 2.597 2.301 ( -0.978 -3.250 -0.382) 3.415 2.301 ( 0.978 -3.250 -0.382) 3.415 2.365 ( -2.989 4.385 -0.534) 5.334 2.365 ( 2.989 4.385 -0.534) 5.334 2.482 ( -0.802 -0.955 -1.779) 2.173 2.482 ( 0.802 -0.955 -1.779) 2.173 2.553 ( -9.918 9.262 3.660) 14.055 2.553 ( 9.918 9.262 3.660) 14.055 2.711 ( -2.951 0.143 0.637) 3.022 2.711 ( 2.951 0.143 0.637) 3.022 2.861 ( -2.030 -0.414 -0.537) 2.140 2.861 ( 2.030 -0.414 -0.537) 2.140 3.060 ( -3.477 2.619 -1.922) 4.758 3.060 ( 3.477 2.619 -1.922) 4.758 3.120 ( -0.878 3.498 -1.506) 3.908 3.120 ( 0.878 3.498 -1.506) 3.908 3.192 ( -2.090 -0.217 1.720) 2.716 3.192 ( 2.090 -0.217 1.720) 2.716 3.385 ( -0.834 5.530 1.164) 5.712 3.385 ( 0.834 5.530 1.164) 5.712 3.494 ( -1.773 -6.099 0.607) 6.380 3.494 ( 1.773 -6.099 0.607) 6.380 3.538 ( -0.308 -0.513 0.049) 0.600 3.538 ( 0.308 -0.513 0.049) 0.600 3.600 ( -3.203 -2.812 -0.117) 4.264 3.600 ( 3.203 -2.812 -0.117) 4.264 3.909 ( -2.600 3.169 2.902) 5.023 3.909 ( 2.600 3.169 2.902) 5.023 3.951 ( -1.425 3.927 3.392) 5.381 3.951 ( 1.425 3.927 3.392) 5.381 4.110 ( -2.317 -0.588 0.784) 2.515 4.110 ( 2.317 -0.588 0.784) 2.515 4.503 ( -10.026 -9.073 -6.430) 14.973 4.503 ( 10.026 -9.073 -6.430) 14.973 12.687 ( -1.003 -0.284 0.451) 1.136 12.687 ( 1.003 -0.284 0.451) 1.136 12.766 ( -1.421 -2.184 -0.034) 2.606 12.766 ( 1.421 -2.184 -0.034) 2.606 12.898 ( -1.202 2.546 0.274) 2.829 12.898 ( 1.202 2.546 0.274) 2.829 12.923 ( -1.205 2.551 -0.218) 2.830 12.923 ( 1.205 2.551 -0.218) 2.830 17.329 ( -0.884 -0.401 -0.339) 1.028 17.329 ( 0.884 -0.401 -0.339) 1.028 17.397 ( -1.322 0.133 0.609) 1.461 17.397 ( 1.322 0.133 0.609) 1.461 17.512 ( -0.184 0.389 0.278) 0.512 17.512 ( 0.184 0.389 0.278) 0.512 17.555 ( -0.020 0.694 -0.065) 0.697 17.555 ( 0.020 0.694 -0.065) 0.697 17.749 ( -0.865 -0.930 -0.174) 1.282 17.749 ( 0.865 -0.930 -0.174) 1.282 17.799 ( -1.417 0.432 -1.138) 1.868 17.799 ( 1.417 0.432 -1.138) 1.868 27.839 ( -0.048 -0.096 0.045) 0.116 27.839 ( 0.048 -0.096 0.045) 0.116 27.846 ( -0.067 -0.024 -0.015) 0.073 27.846 ( 0.067 -0.024 -0.015) 0.073 31.274 ( -2.689 -0.537 2.973) 4.044 31.274 ( 2.689 -0.537 2.973) 4.044 31.424 ( -0.771 -2.704 0.460) 2.849 31.424 ( 0.771 -2.704 0.460) 2.849 31.736 ( -4.069 8.345 -1.063) 9.345 31.736 ( 4.069 8.345 -1.063) 9.345 32.110 ( -10.985 6.261 -3.904) 13.233 32.110 ( 10.985 6.261 -3.904) 13.233 32.748 ( -2.100 -5.674 4.730) 7.680 32.748 ( 2.100 -5.674 4.730) 7.680 33.136 ( -5.430 -7.359 -2.946) 9.608 33.136 ( 5.430 -7.359 -2.946) 9.608 ======================= Grid point 84 (33/60) ======================= q-point: ( 0.00 0.38 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.200 ( 0.000 11.710 4.238) 12.453 1.253 ( 0.000 13.206 3.653) 13.702 1.438 ( 0.000 8.051 1.260) 8.149 1.622 ( 0.000 -4.469 -4.398) 6.270 1.719 ( 0.000 5.192 -0.374) 5.206 1.727 ( 0.000 3.722 -2.524) 4.497 1.755 ( 0.000 2.316 0.079) 2.317 1.833 ( 0.000 1.561 2.512) 2.957 1.852 ( 0.000 3.121 1.215) 3.349 1.953 ( 0.000 -4.058 -0.608) 4.103 2.012 ( 0.000 3.867 2.885) 4.825 2.047 ( 0.000 -4.756 -1.269) 4.922 2.051 ( 0.000 -4.620 -1.731) 4.933 2.116 ( 0.000 -4.614 -1.223) 4.774 2.135 ( 0.000 -3.078 0.711) 3.159 2.209 ( 0.000 -3.598 2.208) 4.222 2.329 ( 0.000 11.328 -0.151) 11.329 2.372 ( 0.000 0.582 -3.381) 3.431 2.412 ( 0.000 1.972 -2.623) 3.282 2.452 ( 0.000 3.214 1.201) 3.431 2.476 ( 0.000 1.563 -1.982) 2.525 2.529 ( 0.000 -0.362 0.507) 0.623 2.815 ( 0.000 0.443 2.039) 2.086 2.842 ( 0.000 -7.644 2.432) 8.022 2.924 ( 0.000 -3.503 -5.453) 6.482 2.959 ( 0.000 -3.884 1.619) 4.208 3.045 ( 0.000 5.853 -2.238) 6.266 3.148 ( 0.000 6.360 -2.505) 6.836 3.159 ( 0.000 4.608 -0.198) 4.612 3.207 ( 0.000 0.809 -1.167) 1.420 3.315 ( 0.000 0.381 2.163) 2.197 3.337 ( 0.000 -2.912 -0.813) 3.023 3.368 ( 0.000 -3.042 -0.506) 3.083 3.421 ( 0.000 5.025 -1.941) 5.387 3.462 ( 0.000 -4.034 1.441) 4.283 3.503 ( 0.000 2.498 1.575) 2.953 3.539 ( 0.000 -0.562 -2.041) 2.117 3.563 ( 0.000 0.468 -0.511) 0.693 3.620 ( 0.000 2.061 2.916) 3.571 3.664 ( 0.000 0.371 0.451) 0.583 3.877 ( 0.000 2.018 -0.546) 2.090 3.900 ( 0.000 2.214 -1.878) 2.903 3.960 ( 0.000 4.006 2.925) 4.960 4.022 ( 0.000 5.454 2.802) 6.131 4.092 ( 0.000 -4.553 5.435) 7.090 4.098 ( 0.000 2.374 -0.927) 2.548 4.158 ( 0.000 0.057 -0.464) 0.468 4.594 ( 0.000 -15.393 -4.795) 16.122 12.637 ( 0.000 0.204 0.097) 0.226 12.656 ( 0.000 -0.623 -0.056) 0.625 12.707 ( 0.000 -0.382 -0.046) 0.385 12.738 ( 0.000 -1.667 -0.582) 1.766 12.919 ( 0.000 2.572 0.520) 2.624 12.954 ( 0.000 2.568 -0.296) 2.585 12.969 ( 0.000 0.576 0.673) 0.885 13.001 ( 0.000 0.572 0.039) 0.573 17.340 ( 0.000 1.053 -0.435) 1.139 17.353 ( 0.000 1.179 -1.535) 1.935 17.451 ( 0.000 0.247 1.192) 1.218 17.461 ( 0.000 0.336 0.170) 0.376 17.565 ( 0.000 1.098 -0.405) 1.170 17.572 ( 0.000 -0.158 -0.058) 0.168 17.628 ( 0.000 -1.497 0.060) 1.498 17.635 ( 0.000 -0.388 -1.195) 1.256 17.679 ( 0.000 0.186 0.697) 0.721 17.681 ( 0.000 0.347 -0.246) 0.425 17.730 ( 0.000 -0.004 1.157) 1.157 17.760 ( 0.000 -1.288 0.181) 1.301 27.838 ( 0.000 -0.019 0.082) 0.084 27.841 ( 0.000 -0.103 0.069) 0.124 27.841 ( 0.000 0.152 0.197) 0.249 27.847 ( 0.000 -0.077 0.021) 0.080 31.186 ( 0.000 2.162 -0.855) 2.324 31.320 ( 0.000 -3.651 -3.538) 5.084 31.354 ( 0.000 -1.048 3.898) 4.037 31.442 ( 0.000 -4.209 0.878) 4.299 31.784 ( 0.000 4.301 0.243) 4.307 31.788 ( 0.000 4.655 0.163) 4.658 32.136 ( 0.000 2.544 2.152) 3.332 32.279 ( 0.000 -3.091 -1.503) 3.437 32.484 ( 0.000 -0.195 1.801) 1.811 32.661 ( 0.000 -7.474 -2.889) 8.013 32.945 ( 0.000 4.131 2.251) 4.705 33.138 ( 0.000 -3.030 -3.049) 4.299 ======================= Grid point 85 (34/60) ======================= q-point: ( 0.17 0.38 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.226 ( 2.770 12.850 3.208) 13.531 1.297 ( 5.235 13.122 5.486) 15.155 1.526 ( 5.129 3.295 -3.044) 6.814 1.653 ( 2.691 -0.921 0.442) 2.879 1.722 ( 0.751 4.907 -2.661) 5.632 1.754 ( -0.003 2.294 -0.051) 2.294 1.775 ( 3.735 1.240 -1.064) 4.077 1.865 ( 3.172 -0.611 0.990) 3.378 1.897 ( 3.521 4.281 -0.155) 5.546 2.010 ( 1.130 -2.828 -2.312) 3.824 2.021 ( 0.286 1.242 0.694) 1.451 2.059 ( 4.124 -2.873 0.270) 5.033 2.083 ( 1.400 -3.363 -1.363) 3.890 2.136 ( 1.629 -2.199 1.212) 2.993 2.157 ( 2.487 -4.854 -0.581) 5.484 2.215 ( 1.575 -1.241 2.553) 3.246 2.313 ( -2.169 4.031 -0.597) 4.616 2.393 ( -0.274 7.173 1.299) 7.295 2.401 ( -1.143 2.863 -2.728) 4.117 2.408 ( 2.471 0.903 -1.251) 2.913 2.514 ( -1.070 -1.706 -2.579) 3.272 2.567 ( 4.874 4.154 0.876) 6.464 2.819 ( 1.470 -2.021 0.341) 2.522 2.862 ( 0.197 -4.833 -0.813) 4.905 2.900 ( -1.782 -1.944 -1.169) 2.885 2.975 ( 1.666 -2.848 -0.708) 3.375 3.018 ( -2.106 7.018 -0.794) 7.370 3.124 ( -1.673 4.836 -0.919) 5.199 3.160 ( -0.357 4.016 0.544) 4.068 3.183 ( -1.597 1.345 -1.982) 2.879 3.311 ( -1.856 0.383 0.353) 1.928 3.322 ( 0.643 -1.112 1.396) 1.897 3.332 ( -2.603 0.006 0.646) 2.682 3.398 ( -1.450 -2.594 -0.354) 2.993 3.484 ( -0.748 2.209 1.807) 2.950 3.488 ( 0.258 -1.538 0.649) 1.690 3.512 ( -2.752 1.285 0.952) 3.183 3.551 ( 0.376 -2.315 -2.288) 3.277 3.642 ( -1.081 0.824 1.379) 1.936 3.653 ( -0.027 0.194 -0.396) 0.441 3.883 ( 1.255 3.650 -0.768) 3.935 3.937 ( 2.488 1.831 0.640) 3.155 3.958 ( 0.601 4.089 1.785) 4.502 4.041 ( 0.690 3.588 4.810) 6.041 4.094 ( 0.567 -1.769 1.924) 2.675 4.101 ( 0.218 0.637 -0.296) 0.735 4.156 ( 0.100 -0.893 -1.561) 1.801 4.566 ( -2.861 -14.390 -4.749) 15.421 12.644 ( 0.635 0.199 0.163) 0.685 12.664 ( 0.828 -0.736 -0.108) 1.113 12.708 ( 0.024 -0.363 0.201) 0.416 12.741 ( 0.213 -1.762 -0.524) 1.851 12.923 ( 0.352 2.568 0.466) 2.633 12.953 ( -0.054 2.522 -0.244) 2.534 12.972 ( 0.171 0.519 0.276) 0.612 12.992 ( -0.737 0.689 0.151) 1.020 17.340 ( 0.018 1.287 -0.763) 1.496 17.354 ( 0.085 1.141 -1.149) 1.622 17.423 ( -1.823 0.831 1.495) 2.499 17.455 ( -0.872 -0.089 0.057) 0.878 17.547 ( -1.264 0.305 0.038) 1.300 17.562 ( -0.937 0.952 0.021) 1.336 17.594 ( -1.723 -0.761 0.168) 1.891 17.618 ( -1.716 -0.080 -0.412) 1.767 17.688 ( 1.313 0.128 0.268) 1.346 17.717 ( 1.869 -0.232 -0.409) 1.927 17.746 ( 0.527 -0.784 -0.028) 0.945 17.767 ( 1.077 -1.338 0.266) 1.739 27.838 ( 0.001 -0.006 0.091) 0.092 27.840 ( -0.013 0.115 0.117) 0.165 27.842 ( 0.061 -0.062 0.102) 0.134 27.847 ( -0.011 -0.074 0.020) 0.077 31.196 ( 0.958 1.900 -0.215) 2.138 31.321 ( -0.114 -2.337 -1.381) 2.716 31.357 ( 0.116 -2.268 1.810) 2.904 31.425 ( -1.340 -3.883 1.151) 4.266 31.760 ( -0.475 4.875 -0.195) 4.902 31.806 ( 1.815 3.425 -1.678) 4.223 32.147 ( -0.153 4.963 3.672) 6.176 32.382 ( 8.150 -3.416 0.812) 8.874 32.491 ( -0.678 -0.628 -2.780) 2.930 32.700 ( 4.202 -7.582 -3.962) 9.531 32.884 ( -4.845 4.880 4.514) 8.226 33.115 ( -1.878 -4.430 -2.071) 5.239 ======================= Grid point 86 (35/60) ======================= q-point: ( 0.33 0.38 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.334 ( 6.909 12.861 3.306) 14.969 1.455 ( 8.759 9.618 3.062) 13.364 1.566 ( -1.278 2.664 -1.529) 3.327 1.710 ( 1.125 2.346 1.518) 3.012 1.734 ( -1.324 3.265 -1.009) 3.665 1.754 ( 0.802 4.500 0.384) 4.587 1.868 ( 4.538 -1.171 -3.247) 5.702 1.933 ( 1.905 -0.722 -2.703) 3.385 1.962 ( 2.050 1.588 -3.811) 4.610 2.019 ( 2.197 2.425 -0.509) 3.312 2.042 ( 0.605 1.696 -0.845) 1.989 2.094 ( 0.357 -3.046 -0.083) 3.068 2.117 ( 1.713 -1.873 -0.393) 2.569 2.146 ( -1.411 -2.590 0.642) 3.018 2.231 ( -0.862 -1.943 1.019) 2.357 2.249 ( -0.608 -1.596 0.717) 1.852 2.290 ( 4.437 -1.550 -0.870) 4.780 2.388 ( -0.236 -0.547 -1.624) 1.730 2.402 ( 2.641 -0.939 1.695) 3.276 2.488 ( -0.596 -1.924 -0.815) 2.172 2.550 ( 8.549 8.165 -1.173) 11.879 2.661 ( 4.356 6.990 0.573) 8.256 2.811 ( -3.545 -0.009 -1.040) 3.695 2.866 ( 0.229 1.949 -0.672) 2.075 2.902 ( 2.342 -4.785 -2.414) 5.849 2.931 ( -4.752 9.455 1.022) 10.631 3.025 ( 0.929 0.136 -1.346) 1.641 3.111 ( 1.042 2.612 -0.139) 2.816 3.152 ( -0.489 2.221 -0.368) 2.304 3.168 ( 0.946 0.576 0.489) 1.211 3.261 ( -3.320 3.672 0.005) 4.951 3.272 ( -2.012 1.817 1.660) 3.179 3.350 ( 1.594 -2.256 1.256) 3.034 3.372 ( -0.630 -7.276 0.682) 7.335 3.450 ( -2.585 -1.097 3.192) 4.251 3.473 ( -0.480 -1.688 3.070) 3.536 3.488 ( 0.207 1.267 0.019) 1.284 3.541 ( -1.366 -0.611 -2.258) 2.709 3.600 ( -2.084 1.637 0.537) 2.704 3.630 ( -2.056 -0.375 -0.371) 2.123 3.924 ( 2.173 3.658 0.254) 4.262 3.973 ( 1.350 2.167 2.067) 3.285 3.997 ( 1.433 3.171 1.831) 3.932 4.028 ( -1.172 1.927 5.298) 5.758 4.101 ( 0.327 1.945 -1.403) 2.421 4.122 ( 0.739 -0.722 -0.209) 1.054 4.186 ( 3.692 -4.882 -3.924) 7.270 4.466 ( -6.387 -11.822 -4.479) 14.164 12.663 ( 1.052 0.180 0.253) 1.097 12.687 ( 1.038 -0.673 -0.343) 1.284 12.707 ( -0.053 -0.636 0.607) 0.881 12.741 ( -0.372 -1.873 -0.348) 1.941 12.933 ( 0.554 2.424 0.360) 2.513 12.955 ( 0.283 2.051 -0.182) 2.078 12.965 ( -0.843 1.294 0.070) 1.546 12.978 ( -0.474 0.705 0.079) 0.853 17.340 ( 0.023 1.872 -0.762) 2.021 17.354 ( -0.145 1.149 -0.612) 1.310 17.396 ( -0.495 0.632 1.302) 1.530 17.427 ( -1.510 -0.340 -0.020) 1.548 17.526 ( -0.555 0.556 0.349) 0.860 17.539 ( -1.005 1.039 0.250) 1.467 17.566 ( -0.870 -0.496 0.342) 1.058 17.581 ( -1.564 -0.011 -0.071) 1.566 17.715 ( 1.100 0.196 -0.072) 1.120 17.741 ( -0.065 -0.798 -0.575) 0.986 17.761 ( 1.555 -0.509 -0.155) 1.644 17.791 ( 0.672 -1.808 -0.571) 2.012 27.838 ( 0.041 0.034 0.091) 0.105 27.840 ( -0.024 0.155 0.112) 0.192 27.843 ( 0.061 -0.105 0.036) 0.126 27.847 ( -0.063 -0.076 0.016) 0.100 31.227 ( 1.957 1.241 1.079) 2.556 31.310 ( -1.023 -0.357 1.393) 1.765 31.352 ( -0.308 -3.324 0.200) 3.344 31.392 ( -1.701 -3.152 1.224) 3.785 31.794 ( 3.726 5.722 -0.999) 6.901 31.894 ( 6.049 2.989 -4.880) 8.327 32.097 ( -3.748 5.736 3.223) 7.572 32.386 ( -8.599 -4.909 -5.753) 11.451 32.576 ( 8.105 2.050 1.107) 8.433 32.774 ( -1.978 1.587 3.611) 4.412 32.848 ( 5.969 -4.615 0.573) 7.567 33.066 ( -2.877 -6.617 -0.865) 7.268 ======================= Grid point 87 (36/60) ======================= q-point: (-0.50 0.38 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.483 ( -6.184 8.435 1.514) 10.568 1.483 ( 6.184 8.435 1.514) 10.568 1.633 ( -7.048 5.179 1.494) 8.873 1.633 ( 7.048 5.179 1.494) 8.873 1.742 ( -1.156 4.515 0.240) 4.667 1.742 ( 1.156 4.515 0.240) 4.667 1.939 ( -1.777 0.405 -4.629) 4.975 1.939 ( 1.777 0.405 -4.629) 4.975 2.002 ( -2.262 1.371 -2.094) 3.373 2.002 ( 2.262 1.371 -2.094) 3.373 2.102 ( -1.223 -2.433 -2.481) 3.684 2.102 ( 1.223 -2.433 -2.481) 3.684 2.133 ( -2.266 1.060 1.535) 2.935 2.133 ( 2.266 1.060 1.535) 2.935 2.204 ( -0.425 -4.173 0.433) 4.217 2.204 ( 0.425 -4.173 0.433) 4.217 2.372 ( -2.058 -1.958 -1.000) 3.011 2.372 ( 2.058 -1.958 -1.000) 3.011 2.464 ( -1.954 -2.999 1.103) 3.746 2.464 ( 1.954 -2.999 1.103) 3.746 2.712 ( -5.896 3.457 -1.278) 6.953 2.712 ( 5.896 3.457 -1.278) 6.953 2.785 ( -6.943 8.914 0.142) 11.299 2.785 ( 6.943 8.914 0.142) 11.299 2.906 ( -2.639 3.544 0.463) 4.443 2.906 ( 2.639 3.544 0.463) 4.443 3.070 ( -3.680 -1.750 -2.200) 4.631 3.070 ( 3.680 -1.750 -2.200) 4.631 3.192 ( -2.986 3.750 -1.097) 4.917 3.192 ( 2.986 3.750 -1.097) 4.917 3.225 ( -2.812 2.190 3.158) 4.762 3.225 ( 2.812 2.190 3.158) 4.762 3.363 ( -1.217 -5.150 0.374) 5.305 3.363 ( 1.217 -5.150 0.374) 5.305 3.450 ( -2.212 -5.207 2.839) 6.330 3.450 ( 2.212 -5.207 2.839) 6.330 3.504 ( -1.689 3.610 1.458) 4.244 3.504 ( 1.689 3.610 1.458) 4.244 3.587 ( -1.274 0.239 -0.897) 1.576 3.587 ( 1.274 0.239 -0.897) 1.576 3.968 ( -1.822 3.185 1.795) 4.085 3.968 ( 1.822 3.185 1.795) 4.085 4.013 ( -0.935 1.914 2.402) 3.211 4.013 ( 0.935 1.914 2.402) 3.211 4.117 ( -0.873 0.770 -1.012) 1.543 4.117 ( 0.873 0.770 -1.012) 1.543 4.312 ( -7.399 -8.648 -4.231) 12.142 4.312 ( 7.399 -8.648 -4.231) 12.142 12.685 ( -0.897 0.171 0.208) 0.937 12.685 ( 0.897 0.171 0.208) 0.937 12.724 ( -1.173 -1.742 -0.060) 2.101 12.724 ( 1.173 -1.742 -0.060) 2.101 12.947 ( -0.780 1.973 0.279) 2.140 12.947 ( 0.780 1.973 0.279) 2.140 12.966 ( -0.650 1.331 -0.142) 1.488 12.966 ( 0.650 1.331 -0.142) 1.488 17.346 ( -0.498 1.703 -0.442) 1.828 17.346 ( 0.498 1.703 -0.442) 1.828 17.401 ( -0.833 -0.069 0.415) 0.934 17.401 ( 0.833 -0.069 0.415) 0.934 17.524 ( -0.331 0.834 0.453) 1.005 17.524 ( 0.331 0.834 0.453) 1.005 17.560 ( -0.351 -0.268 0.131) 0.461 17.560 ( 0.351 -0.268 0.131) 0.461 17.733 ( -0.603 -0.077 -0.297) 0.676 17.733 ( 0.603 -0.077 -0.297) 0.676 17.789 ( -0.805 -1.418 -0.608) 1.740 17.789 ( 0.805 -1.418 -0.608) 1.740 27.839 ( -0.043 0.100 0.097) 0.146 27.839 ( 0.043 0.100 0.097) 0.146 27.845 ( -0.088 -0.088 0.012) 0.125 27.845 ( 0.088 -0.088 0.012) 0.125 31.274 ( -2.227 0.617 2.047) 3.087 31.274 ( 2.227 0.617 2.047) 3.087 31.360 ( -1.094 -3.121 0.565) 3.355 31.360 ( 1.094 -3.121 0.565) 3.355 31.903 ( -5.523 7.585 -1.785) 9.551 31.903 ( 5.523 7.585 -1.785) 9.551 32.163 ( -10.341 -2.159 -4.340) 11.421 32.163 ( 10.341 -2.159 -4.340) 11.421 32.710 ( -4.310 2.834 4.496) 6.842 32.710 ( 4.310 2.834 4.496) 6.842 32.981 ( -5.310 -7.363 -0.972) 9.130 32.981 ( 5.310 -7.363 -0.972) 9.130 ======================= Grid point 91 (37/60) ======================= q-point: ( 0.00 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.385 ( 0.000 -4.288 -1.635) 4.590 1.385 ( 0.000 4.288 -1.635) 4.590 1.537 ( 0.000 -0.293 6.199) 6.206 1.537 ( 0.000 0.293 6.199) 6.206 1.750 ( 0.000 -2.083 -2.149) 2.993 1.750 ( 0.000 2.083 -2.149) 2.993 1.857 ( 0.000 -4.435 -1.177) 4.589 1.857 ( 0.000 4.435 -1.177) 4.589 1.895 ( 0.000 -2.144 0.079) 2.145 1.895 ( 0.000 2.144 0.079) 2.145 1.979 ( 0.000 -0.100 0.042) 0.108 1.979 ( 0.000 0.100 0.042) 0.108 2.044 ( 0.000 -0.122 -1.235) 1.241 2.044 ( 0.000 0.122 -1.235) 1.241 2.125 ( 0.000 -3.425 2.814) 4.433 2.125 ( 0.000 3.425 2.814) 4.433 2.392 ( 0.000 -0.563 -3.705) 3.748 2.392 ( 0.000 0.563 -3.705) 3.748 2.465 ( 0.000 -2.234 -5.321) 5.771 2.465 ( 0.000 2.234 -5.321) 5.771 2.602 ( 0.000 -2.417 0.594) 2.489 2.602 ( 0.000 2.417 0.594) 2.489 2.703 ( 0.000 -4.517 1.760) 4.847 2.703 ( 0.000 4.517 1.760) 4.848 2.924 ( 0.000 -1.244 3.138) 3.376 2.924 ( 0.000 1.244 3.138) 3.376 3.165 ( 0.000 -4.358 -1.400) 4.578 3.165 ( 0.000 4.358 -1.400) 4.578 3.221 ( 0.000 -0.069 -2.832) 2.832 3.221 ( 0.000 0.069 -2.832) 2.832 3.320 ( 0.000 -0.677 -0.559) 0.878 3.320 ( 0.000 0.677 -0.559) 0.878 3.347 ( 0.000 -4.313 2.479) 4.975 3.347 ( 0.000 4.313 2.479) 4.975 3.504 ( 0.000 -2.733 -1.256) 3.008 3.504 ( 0.000 2.733 -1.256) 3.008 3.549 ( 0.000 -1.707 1.734) 2.433 3.549 ( 0.000 1.707 1.734) 2.433 3.657 ( 0.000 -1.152 1.544) 1.926 3.657 ( 0.000 1.152 1.544) 1.926 3.914 ( 0.000 -1.129 -2.040) 2.332 3.914 ( 0.000 1.129 -2.040) 2.332 4.025 ( 0.000 -2.514 3.542) 4.343 4.025 ( 0.000 2.514 3.542) 4.343 4.140 ( 0.000 -1.242 -0.623) 1.390 4.140 ( 0.000 1.242 -0.623) 1.390 4.261 ( 0.000 -15.245 -1.471) 15.316 4.261 ( 0.000 15.245 -1.471) 15.316 12.644 ( 0.000 -0.448 0.165) 0.477 12.644 ( 0.000 0.448 0.165) 0.477 12.712 ( 0.000 -0.781 -0.459) 0.906 12.712 ( 0.000 0.781 -0.459) 0.906 12.960 ( 0.000 -1.196 0.576) 1.327 12.960 ( 0.000 1.196 0.576) 1.327 12.996 ( 0.000 -1.086 -0.107) 1.091 12.996 ( 0.000 1.086 -0.107) 1.091 17.361 ( 0.000 -0.535 -0.449) 0.698 17.361 ( 0.000 0.535 -0.449) 0.698 17.459 ( 0.000 -0.451 0.290) 0.536 17.459 ( 0.000 0.451 0.290) 0.536 17.581 ( 0.000 -0.529 -0.435) 0.685 17.581 ( 0.000 0.529 -0.435) 0.685 17.613 ( 0.000 -1.000 -0.442) 1.094 17.613 ( 0.000 1.000 -0.442) 1.094 17.681 ( 0.000 -0.158 -0.163) 0.227 17.681 ( 0.000 0.158 -0.163) 0.227 17.739 ( 0.000 -0.768 1.032) 1.286 17.739 ( 0.000 0.768 1.032) 1.286 27.838 ( 0.000 -0.085 0.080) 0.117 27.838 ( 0.000 0.085 0.080) 0.117 27.845 ( 0.000 -0.174 0.120) 0.211 27.845 ( 0.000 0.174 0.120) 0.211 31.247 ( 0.000 -3.396 -2.733) 4.359 31.247 ( 0.000 3.396 -2.733) 4.359 31.365 ( 0.000 -2.344 2.579) 3.485 31.365 ( 0.000 2.344 2.579) 3.485 31.835 ( 0.000 -0.232 0.171) 0.288 31.835 ( 0.000 0.232 0.171) 0.288 32.202 ( 0.000 -3.708 1.348) 3.945 32.202 ( 0.000 3.708 1.348) 3.945 32.531 ( 0.000 -4.472 -1.388) 4.683 32.531 ( 0.000 4.472 -1.388) 4.683 33.051 ( 0.000 -5.141 -0.159) 5.144 33.051 ( 0.000 5.141 -0.159) 5.144 ======================= Grid point 93 (38/60) ======================= q-point: ( 0.17 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.431 ( 4.336 -6.211 -1.483) 7.718 1.431 ( 4.336 6.211 -1.483) 7.718 1.572 ( 2.720 -8.099 5.836) 10.347 1.572 ( 2.720 8.099 5.836) 10.347 1.771 ( 1.848 -1.734 -2.221) 3.369 1.771 ( 1.848 1.734 -2.221) 3.369 1.862 ( 0.225 -1.100 0.486) 1.223 1.862 ( 0.225 1.100 0.486) 1.223 1.945 ( 3.810 -1.892 -3.487) 5.500 1.945 ( 3.810 1.892 -3.487) 5.500 2.027 ( 3.532 -0.433 0.995) 3.695 2.027 ( 3.532 0.433 0.995) 3.695 2.057 ( 1.352 -1.937 -1.378) 2.734 2.057 ( 1.352 1.937 -1.378) 2.734 2.145 ( 2.067 -3.580 2.627) 4.898 2.145 ( 2.067 3.580 2.627) 4.898 2.375 ( -1.863 -2.376 -2.782) 4.105 2.375 ( -1.863 2.376 -2.782) 4.105 2.453 ( -1.279 -2.672 -2.914) 4.155 2.453 ( -1.279 2.672 -2.914) 4.155 2.624 ( 2.906 -9.594 -0.996) 10.074 2.624 ( 2.906 9.594 -0.996) 10.074 2.747 ( 3.479 -7.229 -0.145) 8.024 2.747 ( 3.479 7.229 -0.145) 8.024 2.925 ( 0.045 -1.936 2.689) 3.313 2.925 ( 0.045 1.936 2.689) 3.313 3.134 ( -1.754 -3.769 0.204) 4.162 3.134 ( -1.754 3.769 0.204) 4.162 3.210 ( -1.136 -0.426 -1.978) 2.321 3.210 ( -1.136 0.426 -1.978) 2.321 3.294 ( -1.277 -0.602 0.226) 1.429 3.294 ( -1.277 0.602 0.226) 1.429 3.356 ( -0.828 -2.766 1.604) 3.303 3.356 ( -0.828 2.766 1.604) 3.303 3.488 ( -1.766 -1.828 -0.152) 2.546 3.488 ( -1.766 1.828 -0.152) 2.546 3.524 ( -1.012 -1.037 0.347) 1.490 3.524 ( -1.012 1.037 0.347) 1.490 3.655 ( -0.607 -0.253 1.251) 1.413 3.655 ( -0.607 0.253 1.251) 1.413 3.940 ( 2.264 -1.771 -1.053) 3.062 3.940 ( 2.264 1.771 -1.053) 3.062 4.025 ( 0.144 -2.389 2.982) 3.824 4.025 ( 0.144 2.389 2.982) 3.824 4.131 ( -0.781 -1.397 -1.040) 1.908 4.131 ( -0.781 1.397 -1.040) 1.908 4.261 ( -0.388 -13.628 -1.453) 13.711 4.261 ( -0.388 13.628 -1.453) 13.711 12.651 ( 0.670 -0.497 0.154) 0.848 12.651 ( 0.670 0.497 0.154) 0.848 12.713 ( 0.092 -0.833 -0.333) 0.902 12.713 ( 0.092 0.833 -0.333) 0.902 12.964 ( 0.332 -1.221 0.421) 1.334 12.964 ( 0.332 1.221 0.421) 1.334 12.990 ( -0.450 -0.902 -0.058) 1.010 12.990 ( -0.450 0.902 -0.058) 1.010 17.363 ( 0.217 -0.522 -0.521) 0.769 17.363 ( 0.217 0.522 -0.521) 0.769 17.443 ( -1.398 -0.997 0.360) 1.754 17.443 ( -1.398 0.997 0.360) 1.754 17.563 ( -1.155 -1.115 -0.005) 1.605 17.563 ( -1.155 1.115 -0.005) 1.605 17.598 ( -1.247 -1.497 -0.203) 1.959 17.598 ( -1.247 1.497 -0.203) 1.959 17.703 ( 1.544 -0.972 -0.570) 1.911 17.703 ( 1.544 0.972 -0.570) 1.911 17.744 ( 0.415 -0.624 0.770) 1.074 17.744 ( 0.415 0.624 0.770) 1.074 27.839 ( 0.037 -0.106 0.069) 0.131 27.839 ( 0.037 0.106 0.069) 0.131 27.845 ( -0.008 -0.171 0.112) 0.205 27.845 ( -0.008 0.171 0.112) 0.205 31.254 ( 0.562 -3.424 -2.051) 4.030 31.254 ( 0.562 3.424 -2.051) 4.030 31.358 ( -0.588 -1.959 2.389) 3.145 31.358 ( -0.588 1.959 2.389) 3.145 31.829 ( 0.422 -1.300 -1.039) 1.717 31.829 ( 0.422 1.300 -1.039) 1.717 32.259 ( 3.010 -6.036 3.559) 7.626 32.259 ( 3.010 6.036 3.559) 7.626 32.561 ( 3.256 -5.441 -4.308) 7.666 32.561 ( 3.256 5.441 -4.308) 7.666 33.006 ( -3.598 -5.953 1.300) 7.077 33.006 ( -3.598 5.953 1.300) 7.077 ======================= Grid point 95 (39/60) ======================= q-point: ( 0.33 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.545 ( 5.377 -4.958 -0.414) 7.325 1.545 ( 5.377 4.958 -0.414) 7.325 1.626 ( 1.695 -6.690 3.653) 7.808 1.626 ( 1.695 6.690 3.653) 7.808 1.827 ( 3.380 -1.560 -1.517) 4.020 1.827 ( 3.380 1.560 -1.517) 4.020 1.874 ( 1.058 -2.727 0.283) 2.939 1.874 ( 1.058 2.727 0.283) 2.939 2.011 ( 1.758 -3.675 -4.055) 5.748 2.011 ( 1.758 3.675 -4.055) 5.748 2.045 ( -0.366 -1.119 -2.275) 2.561 2.045 ( -0.366 1.119 -2.275) 2.561 2.112 ( 1.802 -0.703 -0.472) 1.991 2.112 ( 1.802 0.703 -0.472) 1.991 2.219 ( 2.364 -0.885 2.401) 3.483 2.219 ( 2.364 0.885 2.401) 3.483 2.313 ( -1.759 -3.913 -1.010) 4.408 2.313 ( -1.759 3.913 -1.010) 4.408 2.427 ( -1.052 -2.184 0.150) 2.429 2.427 ( -1.052 2.184 0.150) 2.429 2.730 ( 5.934 -9.255 -2.967) 11.387 2.730 ( 5.934 9.255 -2.967) 11.387 2.810 ( 1.674 -2.451 -2.280) 3.743 2.810 ( 1.674 2.451 -2.280) 3.743 2.935 ( 1.425 -4.425 1.478) 4.878 2.935 ( 1.425 4.425 1.478) 4.878 3.117 ( -1.922 -3.313 2.126) 4.381 3.117 ( -1.922 3.313 2.126) 4.381 3.183 ( 0.732 -1.629 -0.435) 1.838 3.183 ( 0.732 1.629 -0.435) 1.838 3.269 ( -0.889 -0.948 0.473) 1.383 3.269 ( -0.889 0.948 0.473) 1.383 3.325 ( -1.262 -1.372 0.691) 1.988 3.325 ( -1.262 1.372 0.691) 1.988 3.421 ( -4.204 -0.657 2.917) 5.159 3.421 ( -4.204 0.657 2.917) 5.159 3.532 ( 1.309 -1.424 -1.126) 2.238 3.532 ( 1.309 1.424 -1.126) 2.238 3.624 ( -2.175 -0.608 0.849) 2.413 3.624 ( -2.175 0.608 0.849) 2.413 3.991 ( 2.101 -1.929 0.648) 2.925 3.991 ( 2.101 1.929 0.648) 2.925 4.034 ( 0.424 -0.921 2.111) 2.342 4.034 ( 0.424 0.921 2.111) 2.342 4.120 ( 0.414 -1.072 -2.154) 2.442 4.120 ( 0.414 1.072 -2.154) 2.442 4.230 ( -2.544 -9.858 -1.578) 10.302 4.230 ( -2.544 9.858 -1.578) 10.302 12.671 ( 1.140 -0.649 0.106) 1.316 12.671 ( 1.140 0.649 0.106) 1.316 12.711 ( -0.383 -0.907 -0.116) 0.991 12.711 ( -0.383 0.907 -0.116) 0.991 12.970 ( 0.225 -0.989 0.178) 1.030 12.970 ( 0.225 0.989 0.178) 1.030 12.980 ( -0.410 -0.386 0.050) 0.565 12.980 ( -0.410 0.386 0.050) 0.565 17.370 ( 0.466 -0.435 -0.522) 0.824 17.370 ( 0.466 0.435 -0.522) 0.824 17.409 ( -1.495 -1.064 0.278) 1.855 17.409 ( -1.495 1.064 0.278) 1.855 17.545 ( -0.490 -1.013 0.353) 1.179 17.545 ( -0.490 1.013 0.353) 1.179 17.567 ( -1.449 -1.115 0.171) 1.837 17.567 ( -1.449 1.115 0.171) 1.837 17.734 ( 1.236 -0.748 -0.630) 1.576 17.734 ( 1.236 0.748 -0.630) 1.576 17.752 ( 0.303 -0.862 0.157) 0.927 17.752 ( 0.303 0.862 0.157) 0.927 27.840 ( 0.080 -0.129 0.056) 0.162 27.840 ( 0.080 0.129 0.056) 0.162 27.844 ( -0.064 -0.163 0.090) 0.197 27.844 ( -0.064 0.163 0.090) 0.197 31.271 ( 1.131 -2.821 -0.331) 3.057 31.271 ( 1.131 2.821 -0.331) 3.057 31.338 ( -1.362 -1.697 1.925) 2.905 31.338 ( -1.362 1.697 1.925) 2.905 31.890 ( 5.636 -3.025 -2.546) 6.885 31.890 ( 5.636 3.025 -2.546) 6.885 32.231 ( -5.974 -7.434 0.322) 9.542 32.231 ( -5.974 7.434 0.322) 9.542 32.683 ( 7.425 -6.211 -2.688) 10.046 32.683 ( 7.425 6.211 -2.688) 10.046 32.925 ( -3.870 -6.811 3.231) 8.473 32.925 ( -3.870 6.811 3.231) 8.473 ======================= Grid point 97 (40/60) ======================= q-point: (-0.50 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.626 ( -1.240 -4.441 1.415) 4.823 1.626 ( 0.674 -4.410 1.415) 4.680 1.626 ( -0.674 4.410 1.415) 4.681 1.626 ( 1.240 4.441 1.415) 4.823 1.887 ( -0.163 -6.431 -0.515) 6.454 1.887 ( -0.008 -6.430 -0.515) 6.451 1.887 ( 0.008 6.430 -0.515) 6.451 1.887 ( 0.163 6.431 -0.515) 6.454 2.028 ( -1.197 -2.818 -3.619) 4.740 2.028 ( 1.084 -2.807 -3.619) 4.706 2.028 ( -1.084 2.807 -3.619) 4.706 2.028 ( 1.197 2.818 -3.619) 4.740 2.161 ( -3.119 -0.878 -0.684) 3.311 2.161 ( -2.818 -0.569 -0.684) 2.955 2.161 ( 2.818 0.569 -0.684) 2.955 2.161 ( 3.119 0.878 -0.684) 3.311 2.378 ( -3.189 -2.951 1.836) 4.717 2.378 ( -0.370 -2.490 1.836) 3.116 2.378 ( 0.370 2.490 1.836) 3.116 2.378 ( 3.189 2.951 1.836) 4.717 2.814 ( -1.245 -4.732 -2.783) 5.629 2.814 ( 0.881 -4.711 -2.783) 5.542 2.814 ( -0.881 4.711 -2.783) 5.542 2.814 ( 1.245 4.732 -2.783) 5.629 3.012 ( -5.726 -4.724 -0.411) 7.435 3.012 ( 4.644 -4.418 -0.411) 6.423 3.012 ( -4.644 4.418 -0.411) 6.423 3.012 ( 5.726 4.724 -0.411) 7.435 3.252 ( -2.340 -0.536 2.329) 3.345 3.252 ( -2.213 0.378 2.329) 3.235 3.252 ( 2.213 -0.378 2.329) 3.235 3.252 ( 2.340 0.536 2.329) 3.345 3.329 ( -2.608 -3.724 1.615) 4.825 3.329 ( 1.473 -3.565 1.615) 4.182 3.329 ( -1.473 3.565 1.615) 4.182 3.329 ( 2.608 3.724 1.615) 4.825 3.573 ( -1.919 -1.883 0.092) 2.690 3.573 ( -0.132 -1.621 0.092) 1.629 3.573 ( 0.132 1.621 0.092) 1.629 3.573 ( 1.919 1.883 0.092) 2.690 4.026 ( -1.135 -1.290 1.263) 2.132 4.026 ( 0.992 -1.260 1.263) 2.041 4.026 ( -0.992 1.260 1.263) 2.041 4.026 ( 1.135 1.290 1.263) 2.132 4.163 ( -3.174 -4.840 -1.947) 6.107 4.163 ( 3.050 -4.820 -1.947) 6.027 4.163 ( -3.050 4.820 -1.947) 6.027 4.163 ( 3.174 4.840 -1.947) 6.107 12.696 ( -1.003 -0.902 0.022) 1.349 12.696 ( 0.684 -0.824 0.022) 1.071 12.696 ( -0.684 0.824 0.022) 1.071 12.696 ( 1.003 0.902 0.022) 1.349 12.974 ( -0.132 -0.519 0.098) 0.544 12.974 ( 0.088 -0.516 0.098) 0.533 12.974 ( -0.088 0.516 0.098) 0.533 12.974 ( 0.132 0.519 0.098) 0.544 17.384 ( -0.464 -1.503 -0.176) 1.583 17.384 ( -0.001 -1.485 -0.176) 1.496 17.384 ( 0.001 1.485 -0.176) 1.496 17.384 ( 0.464 1.503 -0.176) 1.583 17.545 ( -0.493 -1.008 0.417) 1.197 17.545 ( 0.404 -0.998 0.417) 1.154 17.545 ( -0.404 0.998 0.417) 1.154 17.545 ( 0.493 1.008 0.417) 1.197 17.752 ( -0.236 -1.695 -0.348) 1.746 17.752 ( 0.153 -1.692 -0.348) 1.734 17.752 ( -0.153 1.692 -0.348) 1.734 17.752 ( 0.236 1.695 -0.348) 1.746 27.842 ( -0.094 -0.158 0.065) 0.196 27.842 ( 0.083 -0.157 0.065) 0.189 27.842 ( -0.083 0.157 0.065) 0.189 27.842 ( 0.094 0.158 0.065) 0.196 31.303 ( -1.703 -2.144 1.147) 2.969 31.303 ( 1.390 -2.087 1.147) 2.758 31.303 ( -1.390 2.087 1.147) 2.758 31.303 ( 1.703 2.144 1.147) 2.969 32.055 ( -8.433 -6.617 -2.764) 11.070 32.055 ( 1.913 -5.189 -2.764) 6.183 32.055 ( -1.913 5.189 -2.764) 6.183 32.055 ( 8.433 6.617 -2.764) 11.070 32.828 ( -5.299 -7.074 1.588) 8.980 32.828 ( 4.068 -6.867 1.588) 8.138 32.828 ( -4.068 6.867 1.588) 8.138 32.828 ( 5.299 7.074 1.588) 8.980 ======================= Grid point 126 (41/60) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.707 ( 0.000 0.000 17.131) 17.131 0.729 ( 0.000 0.000 16.228) 16.228 0.977 ( 0.000 0.000 -7.323) 7.323 1.012 ( 0.000 0.000 -14.418) 14.418 1.380 ( 0.000 0.000 24.071) 24.071 1.709 ( 0.000 0.000 0.915) 0.915 1.718 ( 0.000 0.000 -0.140) 0.140 1.766 ( 0.000 0.000 11.524) 11.524 1.778 ( 0.000 0.000 -14.922) 14.922 1.991 ( 0.000 0.000 -8.513) 8.513 2.002 ( 0.000 0.000 2.515) 2.515 2.072 ( 0.000 0.000 -6.173) 6.173 2.075 ( 0.000 0.000 0.664) 0.664 2.090 ( 0.000 0.000 -1.187) 1.187 2.184 ( 0.000 0.000 5.159) 5.159 2.239 ( 0.000 0.000 3.116) 3.116 2.256 ( 0.000 0.000 -0.891) 0.891 2.265 ( 0.000 0.000 -2.846) 2.846 2.312 ( 0.000 0.000 1.250) 1.250 2.382 ( 0.000 0.000 -3.443) 3.443 2.437 ( 0.000 0.000 -0.002) 0.002 2.492 ( 0.000 0.000 -7.319) 7.319 2.613 ( 0.000 0.000 0.421) 0.421 2.633 ( 0.000 0.000 -1.538) 1.538 2.895 ( 0.000 0.000 2.086) 2.086 2.917 ( 0.000 0.000 -0.219) 0.219 3.053 ( 0.000 0.000 2.432) 2.432 3.088 ( 0.000 0.000 -1.813) 1.813 3.132 ( 0.000 0.000 0.222) 0.222 3.145 ( 0.000 0.000 -0.386) 0.386 3.204 ( 0.000 0.000 0.034) 0.034 3.217 ( 0.000 0.000 -1.250) 1.250 3.410 ( 0.000 0.000 0.752) 0.752 3.415 ( 0.000 0.000 1.075) 1.075 3.483 ( 0.000 0.000 3.329) 3.329 3.550 ( 0.000 0.000 -3.417) 3.417 3.594 ( 0.000 0.000 1.209) 1.209 3.633 ( 0.000 0.000 2.574) 2.574 3.645 ( 0.000 0.000 -3.323) 3.323 3.692 ( 0.000 0.000 -3.380) 3.380 3.764 ( 0.000 0.000 2.066) 2.066 3.799 ( 0.000 0.000 -1.473) 1.473 3.839 ( 0.000 0.000 0.066) 0.066 3.841 ( 0.000 0.000 -0.060) 0.060 3.966 ( 0.000 0.000 5.263) 5.263 4.067 ( 0.000 0.000 -5.085) 5.085 4.763 ( 0.000 0.000 14.063) 14.063 5.006 ( 0.000 0.000 -10.886) 10.886 12.668 ( 0.000 0.000 1.087) 1.087 12.689 ( 0.000 0.000 -1.073) 1.073 12.778 ( 0.000 0.000 0.092) 0.092 12.780 ( 0.000 0.000 -0.064) 0.064 12.806 ( 0.000 0.000 1.592) 1.592 12.837 ( 0.000 0.000 -1.498) 1.498 12.888 ( 0.000 0.000 0.152) 0.152 12.891 ( 0.000 0.000 -0.157) 0.157 17.416 ( 0.000 0.000 0.661) 0.661 17.431 ( 0.000 0.000 -0.922) 0.922 17.485 ( 0.000 0.000 0.192) 0.192 17.489 ( 0.000 0.000 -0.175) 0.175 17.498 ( 0.000 0.000 0.329) 0.329 17.503 ( 0.000 0.000 -0.224) 0.224 17.543 ( 0.000 0.000 0.220) 0.220 17.548 ( 0.000 0.000 -0.221) 0.221 17.622 ( 0.000 0.000 0.436) 0.436 17.637 ( 0.000 0.000 -1.132) 1.132 17.793 ( 0.000 0.000 2.025) 2.025 17.827 ( 0.000 0.000 -1.415) 1.415 27.840 ( 0.000 0.000 0.062) 0.062 27.842 ( 0.000 0.000 -0.081) 0.081 27.849 ( 0.000 0.000 0.009) 0.009 27.849 ( 0.000 0.000 -0.017) 0.017 31.274 ( 0.000 0.000 5.636) 5.636 31.391 ( 0.000 0.000 -6.245) 6.245 31.452 ( 0.000 0.000 0.492) 0.492 31.462 ( 0.000 0.000 -0.486) 0.486 31.502 ( 0.000 0.000 -0.016) 0.016 31.502 ( 0.000 0.000 -0.007) 0.007 32.084 ( 0.000 0.000 5.809) 5.809 32.201 ( 0.000 0.000 -6.379) 6.379 32.771 ( 0.000 0.000 7.151) 7.151 32.896 ( 0.000 0.000 -5.653) 5.653 33.089 ( 0.000 0.000 0.712) 0.712 33.105 ( 0.000 0.000 -0.913) 0.913 ======================= Grid point 127 (42/60) ======================= q-point: ( 0.17 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.786 ( 5.758 0.000 14.934) 16.006 0.832 ( 10.566 0.000 14.286) 17.769 1.046 ( 5.253 0.000 -11.232) 12.400 1.098 ( 7.503 0.000 -12.928) 14.948 1.546 ( 13.886 0.000 20.465) 24.732 1.662 ( -3.361 0.000 2.544) 4.215 1.718 ( -1.144 0.000 -2.916) 3.133 1.765 ( -0.949 0.000 7.083) 7.147 1.825 ( 2.220 0.000 -3.953) 4.534 2.023 ( 1.316 0.000 -2.733) 3.033 2.041 ( -2.418 0.000 2.910) 3.783 2.047 ( -0.899 0.000 -1.763) 1.979 2.072 ( 6.374 0.000 -5.715) 8.561 2.087 ( -1.165 0.000 -1.839) 2.177 2.182 ( 0.917 0.000 0.308) 0.967 2.191 ( 0.698 0.000 3.966) 4.027 2.226 ( -2.866 0.000 -4.436) 5.281 2.254 ( -0.821 0.000 -2.173) 2.323 2.369 ( 3.122 0.000 -0.173) 3.127 2.401 ( 1.805 0.000 -2.465) 3.056 2.459 ( 2.262 0.000 1.185) 2.553 2.529 ( 1.667 0.000 -6.650) 6.856 2.611 ( -0.036 0.000 0.633) 0.634 2.631 ( -0.085 0.000 -1.203) 1.206 2.903 ( 0.716 0.000 1.606) 1.759 2.930 ( 0.938 0.000 -0.940) 1.329 3.002 ( -4.634 0.000 1.744) 4.951 3.022 ( -2.477 0.000 0.259) 2.491 3.154 ( -0.618 0.000 0.893) 1.086 3.183 ( -0.413 0.000 -2.521) 2.555 3.202 ( 0.140 0.000 1.088) 1.097 3.230 ( 0.734 0.000 -1.384) 1.567 3.338 ( -3.678 0.000 1.985) 4.180 3.372 ( -3.124 0.000 -1.073) 3.303 3.479 ( -0.335 0.000 2.502) 2.524 3.533 ( -1.329 0.000 -2.907) 3.196 3.599 ( 1.087 0.000 5.584) 5.689 3.642 ( 0.647 0.000 2.429) 2.514 3.688 ( 2.359 0.000 -3.030) 3.840 3.696 ( 0.237 0.000 -2.918) 2.928 3.759 ( -0.374 0.000 1.784) 1.823 3.793 ( -0.539 0.000 -1.525) 1.617 3.809 ( -0.516 0.000 3.546) 3.584 3.878 ( 2.470 0.000 -3.100) 3.963 4.021 ( 4.158 0.000 5.266) 6.710 4.137 ( 6.007 0.000 -6.185) 8.622 4.697 ( -5.981 0.000 13.717) 14.964 4.940 ( -5.928 0.000 -11.677) 13.095 12.677 ( 0.720 0.000 1.261) 1.452 12.701 ( 0.888 0.000 -1.233) 1.519 12.785 ( 0.599 0.000 0.075) 0.604 12.786 ( 0.574 0.000 -0.052) 0.576 12.813 ( 0.408 0.000 1.766) 1.813 12.845 ( 0.526 0.000 -1.454) 1.547 12.882 ( -0.578 0.000 0.138) 0.595 12.884 ( -0.609 0.000 -0.138) 0.624 17.387 ( -1.676 0.000 1.219) 2.072 17.413 ( -1.229 0.000 -1.429) 1.885 17.473 ( -1.288 0.000 2.041) 2.414 17.489 ( 0.345 0.000 0.169) 0.384 17.492 ( 0.304 0.000 -0.154) 0.341 17.508 ( -1.081 0.000 -1.689) 2.005 17.539 ( -0.345 0.000 0.189) 0.393 17.543 ( -0.401 0.000 -0.189) 0.444 17.624 ( 0.500 0.000 0.598) 0.780 17.646 ( 0.672 0.000 -1.717) 1.844 17.796 ( 0.206 0.000 1.266) 1.283 17.822 ( -0.383 0.000 -1.302) 1.357 27.840 ( -0.003 0.000 0.102) 0.102 27.842 ( 0.039 0.000 -0.108) 0.115 27.848 ( -0.060 0.000 0.009) 0.061 27.849 ( -0.025 0.000 -0.069) 0.074 31.286 ( 1.291 0.000 5.590) 5.737 31.396 ( 0.707 0.000 -5.530) 5.575 31.454 ( 0.145 0.000 0.442) 0.466 31.462 ( 0.041 0.000 -0.422) 0.424 31.501 ( -0.096 0.000 0.006) 0.096 31.501 ( -0.076 0.000 -0.042) 0.087 31.967 ( -7.793 0.000 11.057) 13.527 32.154 ( -4.867 0.000 -8.881) 10.127 32.832 ( 4.930 0.000 8.095) 9.478 32.964 ( 5.433 0.000 -4.900) 7.316 33.083 ( -0.139 0.000 3.172) 3.175 33.192 ( 5.401 0.000 -8.183) 9.805 ======================= Grid point 128 (43/60) ======================= q-point: ( 0.33 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.968 ( 10.528 0.000 8.688) 13.650 1.097 ( 13.234 0.000 10.066) 16.627 1.163 ( 4.864 0.000 -10.412) 11.492 1.292 ( 9.775 0.000 -9.397) 13.559 1.563 ( -6.066 0.000 3.390) 6.949 1.654 ( -6.059 0.000 1.983) 6.375 1.657 ( -4.770 0.000 -5.605) 7.360 1.712 ( -6.031 0.000 -2.986) 6.729 1.971 ( 14.601 0.000 13.723) 20.038 1.992 ( -1.692 0.000 3.596) 3.974 2.038 ( -2.943 0.000 -1.318) 3.224 2.053 ( 4.006 0.000 3.035) 5.026 2.092 ( 2.481 0.000 2.495) 3.519 2.196 ( 1.847 0.000 -5.572) 5.870 2.210 ( 0.946 0.000 2.221) 2.414 2.238 ( 4.773 0.000 0.197) 4.777 2.239 ( -0.561 0.000 -0.615) 0.833 2.270 ( 5.518 0.000 -1.820) 5.810 2.416 ( 1.583 0.000 -0.322) 1.615 2.461 ( 3.493 0.000 -2.662) 4.392 2.509 ( 1.198 0.000 -0.716) 1.395 2.574 ( 5.263 0.000 -8.703) 10.170 2.616 ( 0.495 0.000 0.897) 1.024 2.631 ( 0.001 0.000 -0.424) 0.424 2.861 ( -9.524 0.000 6.969) 11.802 2.922 ( 0.999 0.000 0.449) 1.095 2.945 ( 0.289 0.000 -1.662) 1.687 2.971 ( -2.514 0.000 -2.683) 3.677 3.080 ( -5.611 0.000 -1.198) 5.738 3.102 ( -5.333 0.000 -1.822) 5.636 3.212 ( 0.789 0.000 1.826) 1.989 3.239 ( 0.030 0.000 -0.556) 0.557 3.295 ( -1.035 0.000 0.951) 1.405 3.310 ( -2.124 0.000 -0.199) 2.133 3.474 ( 0.002 0.000 0.714) 0.714 3.503 ( -1.300 0.000 -2.089) 2.461 3.657 ( 0.770 0.000 2.249) 2.377 3.661 ( 3.493 0.000 4.380) 5.602 3.694 ( -0.564 0.000 -0.920) 1.080 3.719 ( 1.065 0.000 -0.843) 1.358 3.755 ( 0.164 0.000 0.248) 0.298 3.779 ( -0.710 0.000 -1.557) 1.712 3.844 ( 3.145 0.000 5.795) 6.593 3.922 ( 1.217 0.000 -1.269) 1.758 4.131 ( 6.383 0.000 7.024) 9.491 4.304 ( 9.457 0.000 -9.761) 13.591 4.524 ( -9.731 0.000 12.393) 15.757 4.767 ( -10.036 0.000 -12.622) 16.126 12.694 ( 0.903 0.000 1.241) 1.535 12.716 ( 0.305 0.000 -0.886) 0.937 12.802 ( 0.902 0.000 0.033) 0.903 12.802 ( 0.869 0.000 -0.024) 0.869 12.822 ( 0.496 0.000 1.671) 1.743 12.849 ( -0.267 0.000 -1.039) 1.073 12.865 ( -0.864 0.000 0.096) 0.870 12.867 ( -0.922 0.000 -0.085) 0.926 17.372 ( 0.330 0.000 1.247) 1.290 17.400 ( 0.162 0.000 -1.530) 1.539 17.439 ( -1.829 0.000 1.592) 2.425 17.466 ( -2.358 0.000 -1.084) 2.595 17.499 ( 0.591 0.000 0.101) 0.600 17.501 ( 0.514 0.000 -0.093) 0.522 17.530 ( -0.555 0.000 0.109) 0.565 17.532 ( -0.648 0.000 -0.103) 0.656 17.643 ( 1.014 0.000 -0.225) 1.039 17.659 ( 0.394 0.000 -1.848) 1.889 17.800 ( 0.172 0.000 0.448) 0.480 17.813 ( -0.432 0.000 -0.810) 0.918 27.841 ( 0.067 0.000 0.096) 0.117 27.843 ( 0.037 0.000 -0.128) 0.133 27.846 ( -0.086 0.000 0.005) 0.086 27.847 ( -0.079 0.000 -0.134) 0.155 31.333 ( 3.059 0.000 5.452) 6.251 31.418 ( 0.785 0.000 -2.413) 2.538 31.458 ( 0.205 0.000 0.292) 0.357 31.463 ( -0.004 0.000 -0.232) 0.232 31.498 ( -0.087 0.000 -0.008) 0.088 31.499 ( -0.099 0.000 -0.067) 0.120 31.839 ( -3.205 0.000 8.346) 8.940 32.008 ( -7.975 0.000 -8.551) 11.692 32.944 ( 4.911 0.000 6.883) 8.455 33.057 ( 0.300 0.000 -1.819) 1.844 33.117 ( 5.515 0.000 2.560) 6.080 33.263 ( 0.868 0.000 -9.529) 9.568 ======================= Grid point 129 (44/60) ======================= q-point: (-0.50 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.169 ( -6.048 0.000 -0.242) 6.053 1.169 ( 6.048 0.000 -0.242) 6.053 1.353 ( -9.438 0.000 6.415) 11.412 1.353 ( 9.438 0.000 6.415) 11.412 1.521 ( -7.033 0.000 -7.342) 10.166 1.521 ( 7.033 0.000 -7.342) 10.166 1.588 ( -2.662 0.000 -3.408) 4.325 1.588 ( 2.662 0.000 -3.408) 4.325 1.987 ( -1.351 0.000 1.018) 1.692 1.987 ( 1.351 0.000 1.018) 1.692 2.094 ( -1.353 0.000 3.769) 4.004 2.094 ( 1.353 0.000 3.769) 4.004 2.206 ( -2.361 0.000 -2.237) 3.252 2.206 ( 2.361 0.000 -2.237) 3.252 2.227 ( -0.659 0.000 0.839) 1.066 2.227 ( 0.659 0.000 0.839) 1.066 2.325 ( -1.016 0.000 1.930) 2.181 2.325 ( 1.016 0.000 1.930) 2.181 2.483 ( -2.566 0.000 1.008) 2.757 2.483 ( 2.566 0.000 1.008) 2.757 2.573 ( -9.434 0.000 6.825) 11.645 2.573 ( 9.434 0.000 6.825) 11.645 2.627 ( -0.422 0.000 0.509) 0.661 2.627 ( 0.422 0.000 0.509) 0.661 2.823 ( -10.520 0.000 -10.821) 15.092 2.823 ( 10.520 0.000 -10.821) 15.092 2.941 ( -0.652 0.000 -0.957) 1.158 2.941 ( 0.652 0.000 -0.957) 1.158 3.025 ( -1.392 0.000 0.977) 1.701 3.025 ( 1.392 0.000 0.977) 1.701 3.230 ( -0.753 0.000 0.928) 1.195 3.230 ( 0.753 0.000 0.928) 1.195 3.287 ( -0.277 0.000 0.183) 0.332 3.287 ( 0.277 0.000 0.183) 0.332 3.481 ( -0.696 0.000 -0.916) 1.150 3.481 ( 0.696 0.000 -0.916) 1.150 3.675 ( -0.972 0.000 1.226) 1.565 3.675 ( 0.972 0.000 1.226) 1.565 3.716 ( -1.488 0.000 2.594) 2.991 3.716 ( 1.488 0.000 2.594) 2.991 3.764 ( -0.615 0.000 -1.170) 1.322 3.764 ( 0.615 0.000 -1.170) 1.322 3.913 ( -2.257 0.000 2.220) 3.166 3.913 ( 2.257 0.000 2.220) 3.166 4.304 ( -9.764 0.000 10.050) 14.012 4.304 ( 9.764 0.000 10.050) 14.012 4.534 ( -11.282 0.000 -12.057) 16.512 4.534 ( 11.282 0.000 -12.057) 16.512 12.712 ( -0.622 0.000 0.458) 0.772 12.712 ( 0.622 0.000 0.458) 0.772 12.815 ( -0.014 0.000 -0.004) 0.015 12.815 ( 0.014 0.000 -0.004) 0.015 12.836 ( -0.774 0.000 0.141) 0.787 12.836 ( 0.774 0.000 0.141) 0.787 12.853 ( -0.056 0.000 0.013) 0.057 12.853 ( 0.056 0.000 0.013) 0.057 17.396 ( -1.662 0.000 0.987) 1.933 17.396 ( 1.662 0.000 0.987) 1.933 17.423 ( -1.482 0.000 -0.899) 1.734 17.423 ( 1.482 0.000 -0.899) 1.734 17.510 ( -0.051 0.000 -0.002) 0.051 17.510 ( 0.051 0.000 -0.002) 0.051 17.520 ( -0.051 0.000 0.009) 0.052 17.520 ( 0.051 0.000 0.009) 0.052 17.659 ( -0.416 0.000 -1.168) 1.240 17.659 ( 0.416 0.000 -1.168) 1.240 17.805 ( -0.304 0.000 -0.167) 0.347 17.805 ( 0.304 0.000 -0.167) 0.347 27.842 ( -0.092 0.000 0.006) 0.093 27.842 ( 0.092 0.000 0.006) 0.093 27.846 ( -0.062 0.000 -0.112) 0.128 27.846 ( 0.062 0.000 -0.112) 0.128 31.400 ( -2.571 0.000 3.527) 4.365 31.400 ( 2.571 0.000 3.527) 4.365 31.461 ( -0.133 0.000 0.045) 0.141 31.461 ( 0.133 0.000 0.045) 0.141 31.498 ( -0.021 0.000 -0.052) 0.057 31.498 ( 0.021 0.000 -0.052) 0.057 31.859 ( -4.899 0.000 -2.217) 5.378 31.859 ( 4.899 0.000 -2.217) 5.378 33.026 ( -2.704 0.000 4.375) 5.143 33.026 ( 2.704 0.000 4.375) 5.143 33.229 ( -3.898 0.000 -5.150) 6.459 33.229 ( 3.898 0.000 -5.150) 6.459 ======================= Grid point 133 (45/60) ======================= q-point: ( 0.00 0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.830 ( 0.000 9.158 12.691) 15.650 0.849 ( 0.000 10.692 13.696) 17.376 1.050 ( 0.000 6.916 -6.504) 9.494 1.128 ( 0.000 9.250 -12.669) 15.687 1.472 ( 0.000 8.516 16.692) 18.739 1.670 ( 0.000 -0.357 -4.327) 4.342 1.733 ( 0.000 -0.680 5.923) 5.962 1.816 ( 0.000 6.168 10.339) 12.039 1.850 ( 0.000 0.895 -6.645) 6.705 1.986 ( 0.000 -0.555 2.675) 2.732 2.011 ( 0.000 0.023 -3.586) 3.586 2.093 ( 0.000 5.396 -7.642) 9.355 2.111 ( 0.000 0.546 0.228) 0.592 2.135 ( 0.000 0.274 -3.040) 3.052 2.167 ( 0.000 2.816 2.089) 3.506 2.220 ( 0.000 -2.514 0.387) 2.544 2.252 ( 0.000 1.282 0.891) 1.561 2.294 ( 0.000 1.940 -1.534) 2.473 2.344 ( 0.000 0.562 0.803) 0.980 2.387 ( 0.000 0.906 -2.001) 2.197 2.438 ( 0.000 0.139 -2.068) 2.073 2.463 ( 0.000 -2.300 -7.391) 7.740 2.655 ( 0.000 2.368 0.861) 2.519 2.682 ( 0.000 6.251 -1.970) 6.554 2.899 ( 0.000 0.228 0.833) 0.864 2.901 ( 0.000 -1.259 0.472) 1.344 3.023 ( 0.000 -2.479 2.056) 3.220 3.061 ( 0.000 -3.402 -1.844) 3.870 3.140 ( 0.000 2.984 -0.577) 3.039 3.143 ( 0.000 1.859 -0.749) 2.004 3.275 ( 0.000 3.952 1.612) 4.268 3.301 ( 0.000 6.146 -1.001) 6.226 3.390 ( 0.000 -0.584 2.204) 2.281 3.414 ( 0.000 0.747 -0.661) 0.998 3.463 ( 0.000 -1.968 3.731) 4.218 3.534 ( 0.000 -1.711 -3.789) 4.157 3.564 ( 0.000 -3.602 0.692) 3.668 3.601 ( 0.000 -3.293 -2.690) 4.252 3.641 ( 0.000 -1.957 2.097) 2.869 3.668 ( 0.000 -2.618 -1.088) 2.836 3.734 ( 0.000 3.001 3.538) 4.639 3.799 ( 0.000 1.791 -2.991) 3.486 3.903 ( 0.000 3.791 0.320) 3.804 3.904 ( 0.000 2.849 0.315) 2.867 3.993 ( 0.000 2.407 3.586) 4.319 4.078 ( 0.000 0.962 -4.497) 4.599 4.671 ( 0.000 -8.082 13.613) 15.831 4.909 ( 0.000 -8.132 -10.858) 13.566 12.655 ( 0.000 -0.838 0.964) 1.278 12.675 ( 0.000 -1.006 -1.051) 1.454 12.776 ( 0.000 -1.326 1.216) 1.799 12.795 ( 0.000 -0.064 -0.640) 0.643 12.820 ( 0.000 0.436 -0.229) 0.493 12.820 ( 0.000 2.234 -0.141) 2.239 12.915 ( 0.000 2.077 0.554) 2.150 12.926 ( 0.000 2.373 -0.534) 2.433 17.330 ( 0.000 -3.315 0.829) 3.417 17.351 ( 0.000 -3.463 -1.230) 3.675 17.473 ( 0.000 -1.231 0.304) 1.268 17.476 ( 0.000 -1.273 0.092) 1.276 17.557 ( 0.000 1.920 0.802) 2.080 17.569 ( 0.000 3.091 -0.445) 3.122 17.582 ( 0.000 2.064 0.565) 2.140 17.595 ( 0.000 2.641 -0.798) 2.759 17.626 ( 0.000 1.105 0.580) 1.248 17.647 ( 0.000 1.562 -1.576) 2.219 17.778 ( 0.000 -1.262 2.039) 2.398 17.812 ( 0.000 -1.327 -1.400) 1.929 27.840 ( 0.000 -0.003 0.116) 0.116 27.842 ( 0.000 0.046 -0.095) 0.105 27.847 ( 0.000 -0.148 0.031) 0.152 27.848 ( 0.000 -0.073 -0.030) 0.079 31.248 ( 0.000 -1.881 5.361) 5.681 31.361 ( 0.000 -2.331 -6.135) 6.563 31.501 ( 0.000 0.041 1.241) 1.242 31.513 ( 0.000 1.149 -0.202) 1.166 31.526 ( 0.000 5.511 0.855) 5.577 31.543 ( 0.000 5.709 -0.893) 5.779 32.106 ( 0.000 1.863 5.223) 5.546 32.211 ( 0.000 0.715 -5.686) 5.731 32.735 ( 0.000 -3.371 6.502) 7.324 32.848 ( 0.000 -4.227 -5.181) 6.686 33.041 ( 0.000 -3.767 1.298) 3.985 33.079 ( 0.000 -1.632 -2.837) 3.273 ======================= Grid point 134 (46/60) ======================= q-point: ( 0.17 0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.863 ( 4.294 7.911 13.258) 16.025 0.942 ( 7.625 8.634 9.883) 15.178 1.139 ( 6.636 7.811 -7.994) 12.998 1.214 ( 7.413 9.082 -11.193) 16.208 1.585 ( 7.952 3.942 9.226) 12.803 1.652 ( -1.791 -0.312 -0.026) 1.818 1.751 ( 0.350 1.330 3.252) 3.531 1.822 ( 0.268 5.196 4.957) 7.186 1.849 ( 1.239 2.889 2.640) 4.105 2.008 ( 1.992 -1.424 2.024) 3.177 2.045 ( 2.610 -0.858 -1.808) 3.289 2.058 ( -5.797 2.683 -1.486) 6.559 2.122 ( 1.146 0.304 0.044) 1.187 2.139 ( 2.125 -1.038 -0.403) 2.399 2.182 ( 3.685 3.904 -1.119) 5.484 2.206 ( -0.888 3.201 1.261) 3.553 2.233 ( -0.300 1.836 -3.531) 3.991 2.262 ( -2.322 3.027 -4.614) 5.987 2.386 ( 1.823 -0.322 -0.534) 1.926 2.401 ( 2.548 -0.997 -1.364) 3.058 2.451 ( 1.665 -0.452 -0.014) 1.725 2.507 ( 2.018 -1.039 -6.223) 6.624 2.639 ( -0.756 2.176 0.893) 2.470 2.670 ( -0.602 4.087 -2.166) 4.664 2.906 ( 0.596 -0.014 1.265) 1.398 2.930 ( 1.632 -0.171 -0.906) 1.874 3.013 ( -2.504 -0.419 1.620) 3.012 3.033 ( -1.711 0.339 -0.278) 1.766 3.104 ( -1.596 -0.534 1.716) 2.404 3.149 ( -0.875 -0.230 -2.798) 2.940 3.279 ( 0.086 4.047 1.461) 4.304 3.300 ( -1.132 3.210 0.046) 3.404 3.344 ( -3.940 0.907 0.672) 4.099 3.350 ( -2.837 -0.305 0.155) 2.857 3.470 ( 1.325 -0.975 2.845) 3.287 3.520 ( -0.453 -0.936 -1.430) 1.768 3.566 ( -0.486 -0.961 0.640) 1.253 3.600 ( 0.543 -3.715 -1.685) 4.115 3.680 ( 0.415 -3.975 1.812) 4.388 3.725 ( -0.163 -3.456 -1.512) 3.776 3.728 ( 2.112 4.643 1.988) 5.475 3.776 ( 1.643 3.219 -1.537) 3.928 3.903 ( 0.051 4.504 1.526) 4.756 3.939 ( 2.159 3.802 -1.651) 4.673 4.028 ( 3.028 0.878 4.518) 5.509 4.128 ( 4.616 -0.662 -5.365) 7.109 4.612 ( -5.353 -7.450 13.334) 16.184 4.852 ( -5.250 -7.557 -11.580) 14.791 12.665 ( 0.879 -0.775 1.082) 1.595 12.687 ( 0.960 -1.010 -1.109) 1.781 12.786 ( 0.750 -1.475 1.365) 2.146 12.805 ( 0.839 0.170 -0.479) 0.981 12.821 ( 0.194 1.988 -0.128) 2.001 12.823 ( 0.128 0.382 -0.347) 0.532 12.908 ( -0.635 2.049 0.408) 2.184 12.917 ( -0.771 2.256 -0.482) 2.432 17.333 ( 0.289 -2.845 0.753) 2.957 17.353 ( 0.195 -3.011 -1.214) 3.252 17.444 ( -1.880 -0.975 1.392) 2.534 17.464 ( -1.191 -1.274 -0.727) 1.890 17.548 ( -0.999 1.919 0.424) 2.204 17.553 ( -1.212 2.609 -0.114) 2.878 17.555 ( -1.306 0.757 0.900) 1.757 17.572 ( -1.623 0.986 -0.748) 2.041 17.654 ( 1.844 2.663 0.416) 3.265 17.674 ( 1.664 2.360 -1.664) 3.333 17.782 ( 0.257 -1.181 1.158) 1.674 17.807 ( -0.352 -1.278 -1.310) 1.864 27.840 ( -0.006 0.002 0.132) 0.133 27.842 ( 0.000 -0.006 -0.073) 0.074 27.847 ( -0.042 -0.097 -0.017) 0.107 27.847 ( -0.012 -0.083 -0.043) 0.094 31.265 ( 1.607 -1.616 5.275) 5.746 31.369 ( 0.655 -2.097 -5.047) 5.504 31.500 ( -0.155 -0.326 0.773) 0.854 31.506 ( -0.594 1.404 0.107) 1.528 31.521 ( -0.024 4.755 0.588) 4.791 31.540 ( -0.180 5.372 -1.141) 5.495 32.015 ( -6.397 4.354 8.773) 11.698 32.176 ( -3.797 2.139 -8.096) 9.195 32.800 ( 4.875 -3.289 7.046) 9.178 32.911 ( 5.406 -4.854 -3.978) 8.283 33.028 ( -0.835 -4.408 3.442) 5.655 33.140 ( 4.302 -3.703 -7.764) 9.618 ======================= Grid point 135 (47/60) ======================= q-point: ( 0.33 0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.011 ( 9.000 5.114 8.523) 13.409 1.135 ( 9.027 5.046 0.696) 10.365 1.283 ( 6.263 8.013 -0.765) 10.199 1.400 ( 8.804 8.303 -8.240) 14.641 1.575 ( -4.434 1.555 2.060) 5.130 1.636 ( -3.981 0.416 -3.036) 5.024 1.699 ( -4.606 3.029 1.250) 5.652 1.761 ( -5.082 2.773 -3.854) 6.955 1.967 ( 0.857 1.637 4.105) 4.502 2.009 ( 2.882 3.218 1.299) 4.511 2.058 ( 4.489 -1.506 3.982) 6.187 2.095 ( 1.489 -2.560 0.470) 2.999 2.144 ( 2.383 3.998 3.865) 6.050 2.188 ( 3.510 1.565 3.762) 5.378 2.213 ( 0.937 2.449 0.923) 2.780 2.237 ( 0.797 4.049 -3.093) 5.157 2.250 ( 3.324 -0.336 0.486) 3.377 2.312 ( 4.512 4.136 -0.880) 6.184 2.415 ( 0.785 -3.745 -0.912) 3.933 2.446 ( 1.127 -1.038 -2.763) 3.159 2.476 ( 1.606 -0.353 1.309) 2.102 2.577 ( 4.744 0.887 -8.101) 9.430 2.647 ( 1.407 1.731 0.955) 2.426 2.676 ( 1.359 3.747 -2.437) 4.672 2.893 ( -6.206 1.355 4.540) 7.808 2.914 ( -1.726 0.358 1.446) 2.280 2.935 ( -1.373 -0.768 -1.383) 2.095 2.994 ( -3.033 1.114 -3.944) 5.099 3.074 ( -1.138 0.862 1.533) 2.095 3.109 ( -2.373 1.143 -1.609) 3.087 3.253 ( -1.592 0.025 1.494) 2.183 3.260 ( -1.537 -0.644 0.914) 1.901 3.298 ( -0.904 3.089 0.350) 3.238 3.309 ( -1.399 3.347 -0.203) 3.633 3.487 ( 0.008 1.095 0.394) 1.163 3.511 ( -1.186 0.643 -1.889) 2.321 3.579 ( 2.135 -3.115 2.164) 4.352 3.618 ( 1.632 -4.750 -1.600) 5.271 3.661 ( -1.420 -3.287 1.656) 3.945 3.693 ( -1.476 -2.370 -1.477) 3.158 3.796 ( 3.416 4.366 3.073) 6.338 3.846 ( 2.621 4.042 -1.515) 5.050 3.910 ( 1.149 4.571 4.790) 6.720 3.975 ( 0.827 3.820 -0.979) 4.030 4.114 ( 5.107 -1.306 6.221) 8.154 4.267 ( 8.217 -3.339 -8.816) 12.506 4.456 ( -8.773 -5.974 11.960) 15.991 4.694 ( -9.359 -6.461 -12.283) 16.739 12.687 ( 1.061 -0.581 1.073) 1.618 12.706 ( 0.579 -0.776 -0.790) 1.250 12.799 ( 0.387 -1.770 1.353) 2.261 12.819 ( -0.256 -1.304 -0.669) 1.488 12.828 ( 1.016 2.154 0.244) 2.394 12.833 ( 1.010 1.826 -0.350) 2.116 12.889 ( -1.096 1.845 0.237) 2.159 12.895 ( -1.251 2.057 -0.312) 2.428 17.344 ( 0.764 -2.188 0.586) 2.391 17.360 ( 0.397 -2.606 -0.960) 2.806 17.413 ( -0.882 -0.960 1.397) 1.911 17.435 ( -1.425 -1.139 -0.814) 1.997 17.520 ( -1.199 0.474 0.314) 1.327 17.524 ( -1.182 0.808 0.008) 1.432 17.539 ( -0.556 1.219 0.197) 1.354 17.544 ( -0.857 1.051 -0.252) 1.380 17.691 ( 1.511 3.382 -0.101) 3.706 17.703 ( 1.005 3.015 -1.363) 3.458 17.786 ( 0.095 -1.234 0.288) 1.271 17.798 ( -0.462 -1.214 -0.945) 1.606 27.840 ( 0.045 -0.025 0.116) 0.127 27.842 ( 0.007 -0.067 -0.068) 0.096 27.846 ( -0.066 -0.045 -0.013) 0.081 27.847 ( -0.057 -0.060 -0.111) 0.138 31.313 ( 2.648 -1.556 4.721) 5.632 31.380 ( 0.067 -2.000 -1.507) 2.505 31.488 ( -0.809 -1.006 1.158) 1.734 31.490 ( -0.782 0.066 0.566) 0.967 31.536 ( 0.991 4.756 -0.282) 4.866 31.551 ( 1.384 6.483 -2.238) 6.996 31.901 ( -3.197 5.725 7.264) 9.786 32.054 ( -7.073 4.331 -8.137) 11.619 32.899 ( 4.063 -4.347 6.145) 8.554 32.995 ( -0.342 -5.468 -0.523) 5.503 33.066 ( 6.252 -4.271 2.162) 7.874 33.205 ( 1.168 -4.766 -8.744) 10.026 ======================= Grid point 136 (48/60) ======================= q-point: (-0.50 0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.192 ( -5.697 3.311 0.344) 6.598 1.192 ( 5.697 3.311 0.344) 6.598 1.423 ( -7.468 5.413 4.938) 10.462 1.423 ( 7.468 5.413 4.938) 10.462 1.561 ( -0.921 3.125 -4.004) 5.162 1.561 ( 0.921 3.125 -4.004) 5.162 1.654 ( -3.472 5.414 -5.028) 8.164 1.654 ( 3.472 5.414 -5.028) 8.164 1.979 ( -1.561 1.123 0.334) 1.952 1.979 ( 1.561 1.123 0.334) 1.952 2.124 ( -0.771 -2.883 2.215) 3.716 2.124 ( 0.771 -2.883 2.215) 3.716 2.197 ( -1.994 2.492 2.185) 3.868 2.197 ( 1.994 2.492 2.185) 3.868 2.248 ( -0.667 2.552 -2.611) 3.712 2.248 ( 0.667 2.552 -2.611) 3.712 2.346 ( -1.751 1.294 3.934) 4.496 2.346 ( 1.751 1.294 3.934) 4.496 2.440 ( -1.367 -2.625 -3.038) 4.241 2.440 ( 1.367 -2.625 -3.038) 4.241 2.589 ( -8.064 1.134 6.449) 10.388 2.589 ( 8.064 1.134 6.449) 10.388 2.668 ( -2.143 3.084 -0.116) 3.757 2.668 ( 2.143 3.084 -0.116) 3.757 2.862 ( -6.760 2.706 -5.852) 9.342 2.862 ( 6.760 2.706 -5.852) 9.342 2.911 ( -1.008 -0.864 -1.595) 2.075 2.911 ( 1.008 -0.864 -1.595) 2.075 3.073 ( -0.852 2.954 0.706) 3.155 3.073 ( 0.852 2.954 0.706) 3.155 3.241 ( -0.228 -1.269 0.896) 1.571 3.241 ( 0.228 -1.269 0.896) 1.571 3.291 ( -0.298 3.331 0.230) 3.353 3.291 ( 0.298 3.331 0.230) 3.353 3.489 ( -0.530 0.826 -1.049) 1.437 3.489 ( 0.530 0.826 -1.049) 1.437 3.624 ( -1.743 -3.563 1.664) 4.301 3.624 ( 1.743 -3.563 1.664) 4.301 3.661 ( -1.657 -3.719 -1.459) 4.325 3.661 ( 1.657 -3.719 -1.459) 4.325 3.851 ( -1.552 5.454 1.698) 5.919 3.851 ( 1.552 5.454 1.698) 5.919 3.961 ( -2.220 3.696 2.440) 4.954 3.961 ( 2.220 3.696 2.440) 4.954 4.258 ( -8.483 -3.982 9.192) 13.127 4.258 ( 8.483 -3.982 9.192) 13.127 4.476 ( -10.467 -5.196 -11.482) 16.383 4.476 ( 10.467 -5.196 -11.482) 16.383 12.706 ( -0.567 -0.497 0.404) 0.855 12.706 ( 0.567 -0.497 0.404) 0.855 12.808 ( -0.551 -1.494 0.014) 1.592 12.808 ( 0.551 -1.494 0.014) 1.592 12.850 ( -0.367 2.067 0.130) 2.103 12.850 ( 0.367 2.067 0.130) 2.103 12.872 ( -0.334 1.670 -0.061) 1.704 12.872 ( 0.334 1.670 -0.061) 1.704 17.361 ( -0.533 -2.637 0.062) 2.691 17.361 ( 0.533 -2.637 0.062) 2.691 17.410 ( -0.670 -0.497 0.114) 0.842 17.410 ( 0.670 -0.497 0.114) 0.842 17.508 ( -0.146 0.115 -0.023) 0.187 17.508 ( 0.146 0.115 -0.023) 0.187 17.534 ( -0.091 1.030 -0.021) 1.034 17.534 ( 0.091 1.030 -0.021) 1.034 17.712 ( -0.315 3.562 -0.784) 3.661 17.712 ( 0.315 3.562 -0.784) 3.661 17.789 ( -0.329 -1.353 -0.315) 1.427 17.789 ( 0.329 -1.353 -0.315) 1.427 27.842 ( -0.069 -0.074 0.024) 0.104 27.842 ( 0.069 -0.074 0.024) 0.104 27.845 ( -0.042 -0.029 -0.083) 0.098 27.845 ( 0.042 -0.029 -0.083) 0.098 31.363 ( -1.739 -1.886 2.450) 3.547 31.363 ( 1.739 -1.886 2.450) 3.547 31.479 ( -0.093 -1.245 0.880) 1.527 31.479 ( 0.093 -1.245 0.880) 1.527 31.560 ( -0.882 6.614 -0.450) 6.688 31.560 ( 0.882 6.614 -0.450) 6.688 31.917 ( -4.599 5.203 -2.167) 7.274 31.917 ( 4.599 5.203 -2.167) 7.274 32.966 ( -2.228 -5.272 4.201) 7.100 32.966 ( 2.228 -5.272 4.201) 7.100 33.180 ( -3.562 -4.346 -4.529) 7.217 33.180 ( 3.562 -4.346 -4.529) 7.217 ======================= Grid point 140 (49/60) ======================= q-point: ( 0.00 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.077 ( 0.000 13.415 7.983) 15.611 1.100 ( 0.000 12.839 10.248) 16.427 1.225 ( 0.000 8.837 -4.186) 9.778 1.333 ( 0.000 9.457 -11.078) 14.566 1.649 ( 0.000 5.314 3.136) 6.171 1.695 ( 0.000 1.243 -1.948) 2.311 1.719 ( 0.000 1.462 5.947) 6.124 1.825 ( 0.000 -1.084 -3.993) 4.137 1.917 ( 0.000 0.479 6.805) 6.822 1.993 ( 0.000 -1.643 -2.136) 2.695 2.030 ( 0.000 3.791 7.902) 8.764 2.075 ( 0.000 -3.062 -0.764) 3.156 2.097 ( 0.000 -0.125 0.119) 0.173 2.194 ( 0.000 -0.969 0.316) 1.019 2.199 ( 0.000 2.712 2.638) 3.783 2.234 ( 0.000 -3.745 1.952) 4.223 2.252 ( 0.000 2.554 -4.690) 5.340 2.304 ( 0.000 0.407 -5.032) 5.048 2.370 ( 0.000 0.633 0.182) 0.659 2.395 ( 0.000 -0.476 -2.545) 2.589 2.434 ( 0.000 0.883 -0.800) 1.192 2.472 ( 0.000 2.832 -6.137) 6.759 2.751 ( 0.000 7.099 3.104) 7.748 2.833 ( 0.000 7.243 -4.751) 8.662 2.883 ( 0.000 -0.470 -0.189) 0.507 2.898 ( 0.000 -0.112 -0.974) 0.980 2.991 ( 0.000 0.787 0.332) 0.855 3.009 ( 0.000 -1.277 -1.630) 2.070 3.190 ( 0.000 2.031 0.715) 2.153 3.218 ( 0.000 2.529 -2.251) 3.385 3.327 ( 0.000 -1.243 6.388) 6.508 3.362 ( 0.000 -0.375 6.412) 6.423 3.417 ( 0.000 -1.508 -2.013) 2.515 3.431 ( 0.000 3.436 -0.632) 3.494 3.454 ( 0.000 -3.111 -1.527) 3.465 3.465 ( 0.000 1.637 2.051) 2.624 3.488 ( 0.000 -3.091 -4.855) 5.756 3.505 ( 0.000 -1.126 -2.939) 3.147 3.639 ( 0.000 1.088 1.929) 2.215 3.656 ( 0.000 0.824 -0.195) 0.847 3.814 ( 0.000 3.470 0.708) 3.542 3.839 ( 0.000 1.739 -1.689) 2.424 3.956 ( 0.000 2.694 2.705) 3.817 3.976 ( 0.000 3.180 0.199) 3.186 4.044 ( 0.000 2.146 1.493) 2.615 4.101 ( 0.000 0.955 -3.449) 3.579 4.469 ( 0.000 -10.171 13.152) 16.626 4.706 ( 0.000 -10.833 -11.117) 15.522 12.643 ( 0.000 -0.284 0.624) 0.685 12.658 ( 0.000 -0.570 -0.836) 1.012 12.741 ( 0.000 -1.706 1.009) 1.982 12.762 ( 0.000 -1.968 -1.037) 2.225 12.870 ( 0.000 3.065 0.624) 3.128 12.881 ( 0.000 3.256 -0.517) 3.296 12.958 ( 0.000 1.818 0.810) 1.991 12.972 ( 0.000 1.822 -0.494) 1.888 17.304 ( 0.000 0.484 -0.118) 0.498 17.314 ( 0.000 -0.195 -0.910) 0.930 17.459 ( 0.000 -0.048 0.256) 0.260 17.462 ( 0.000 -0.081 0.072) 0.109 17.569 ( 0.000 -0.371 1.061) 1.124 17.585 ( 0.000 -0.819 -0.220) 0.848 17.610 ( 0.000 1.118 -0.204) 1.136 17.621 ( 0.000 0.642 -1.048) 1.229 17.674 ( 0.000 1.936 0.759) 2.079 17.685 ( 0.000 0.999 -0.298) 1.042 17.753 ( 0.000 -0.802 1.484) 1.687 17.780 ( 0.000 -1.474 -1.125) 1.854 27.840 ( 0.000 0.021 0.162) 0.163 27.843 ( 0.000 -0.027 -0.055) 0.061 27.844 ( 0.000 -0.087 0.143) 0.167 27.847 ( 0.000 0.000 -0.113) 0.113 31.211 ( 0.000 -1.449 4.051) 4.302 31.304 ( 0.000 -2.890 -5.341) 6.073 31.474 ( 0.000 -2.436 2.832) 3.736 31.506 ( 0.000 -1.793 -0.686) 1.920 31.667 ( 0.000 6.904 0.552) 6.926 31.674 ( 0.000 6.250 -0.158) 6.252 32.148 ( 0.000 1.898 3.838) 4.282 32.226 ( 0.000 0.738 -4.356) 4.418 32.639 ( 0.000 -5.434 5.316) 7.601 32.734 ( 0.000 -6.412 -4.631) 7.910 32.979 ( 0.000 -1.110 3.498) 3.670 33.064 ( 0.000 0.160 -5.353) 5.355 ======================= Grid point 141 (50/60) ======================= q-point: ( 0.17 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.087 ( 2.473 12.351 9.651) 15.869 1.166 ( 5.225 12.400 6.602) 14.988 1.310 ( 6.169 7.575 -4.409) 10.718 1.406 ( 6.286 8.530 -9.797) 14.431 1.667 ( 0.785 2.918 0.543) 3.070 1.674 ( 0.133 2.626 0.243) 2.641 1.781 ( 2.525 1.554 2.972) 4.198 1.852 ( 1.436 -0.050 -3.476) 3.762 1.929 ( 1.283 -0.409 6.209) 6.353 2.011 ( 0.733 -0.860 -1.949) 2.253 2.031 ( 0.288 1.045 4.074) 4.216 2.090 ( -1.175 -0.710 -0.925) 1.655 2.126 ( 2.075 -0.419 0.876) 2.291 2.142 ( 0.716 4.080 0.871) 4.233 2.205 ( 1.025 2.994 3.550) 4.756 2.240 ( 1.432 -0.167 0.604) 1.563 2.292 ( 2.015 -2.402 -0.230) 3.144 2.327 ( 2.202 -1.245 -2.319) 3.432 2.365 ( -0.109 1.254 0.367) 1.311 2.416 ( 0.442 2.200 -2.960) 3.714 2.442 ( -0.036 0.855 -0.805) 1.175 2.503 ( 4.432 0.444 -6.967) 8.269 2.728 ( -1.419 7.312 1.235) 7.550 2.781 ( -2.813 6.170 -3.270) 7.528 2.901 ( -0.087 -0.530 -0.226) 0.583 2.915 ( 0.703 -1.175 -1.068) 1.736 3.002 ( 0.296 -0.012 0.794) 0.847 3.018 ( 0.823 0.506 -0.861) 1.294 3.152 ( -3.531 2.313 0.994) 4.337 3.165 ( -2.036 0.647 -0.400) 2.173 3.297 ( -2.973 0.216 4.117) 5.083 3.339 ( -3.499 1.228 0.322) 3.722 3.364 ( 0.228 0.704 1.833) 1.977 3.419 ( -0.152 3.391 -2.147) 4.017 3.475 ( 0.822 1.678 0.991) 2.115 3.491 ( 1.975 -2.273 -1.009) 3.176 3.524 ( 1.696 -2.413 0.397) 2.977 3.551 ( 1.223 -2.189 -1.307) 2.828 3.630 ( -1.932 -0.052 0.422) 1.978 3.650 ( -0.341 -1.938 -1.503) 2.476 3.824 ( 1.529 3.369 1.392) 3.953 3.849 ( 2.146 4.280 -0.566) 4.821 3.970 ( 0.815 2.151 2.204) 3.186 4.006 ( 2.214 2.519 -1.472) 3.662 4.056 ( 1.309 1.502 2.445) 3.154 4.117 ( 1.592 -0.298 -3.548) 3.901 4.426 ( -3.949 -9.296 12.733) 16.253 4.661 ( -4.258 -10.199 -11.256) 15.775 12.653 ( 0.872 -0.374 0.727) 1.196 12.669 ( 0.925 -0.685 -0.844) 1.427 12.748 ( 0.478 -1.840 1.121) 2.207 12.768 ( 0.511 -2.100 -0.976) 2.372 12.873 ( 0.302 3.053 0.549) 3.117 12.883 ( 0.199 3.226 -0.459) 3.265 12.952 ( -0.595 1.925 0.557) 2.090 12.963 ( -0.776 1.888 -0.426) 2.085 17.307 ( 0.234 0.240 0.163) 0.373 17.320 ( 0.426 -0.186 -1.036) 1.135 17.436 ( -1.619 0.202 1.051) 1.941 17.451 ( -1.079 -0.037 -0.477) 1.181 17.557 ( -1.136 -0.363 0.682) 1.374 17.562 ( -1.772 -0.233 0.322) 1.816 17.591 ( -1.324 0.925 -0.241) 1.633 17.594 ( -1.527 1.339 -0.462) 2.083 17.704 ( 1.950 1.394 0.275) 2.412 17.708 ( 1.445 0.338 0.012) 1.484 17.759 ( 0.361 -0.724 0.470) 0.935 17.778 ( 0.020 -1.136 -1.194) 1.648 27.840 ( -0.008 0.019 0.142) 0.143 27.841 ( -0.061 -0.036 0.042) 0.083 27.845 ( 0.022 -0.075 0.042) 0.089 27.846 ( -0.007 0.014 -0.107) 0.108 31.231 ( 1.787 -1.432 4.094) 4.691 31.318 ( 1.109 -2.634 -4.558) 5.380 31.466 ( -0.782 -2.653 2.476) 3.713 31.494 ( -1.031 -2.067 -0.531) 2.370 31.648 ( -0.757 6.239 0.808) 6.336 31.669 ( -0.041 6.180 -1.335) 6.322 32.125 ( -2.523 5.461 5.699) 8.286 32.241 ( -0.175 3.985 -6.369) 7.515 32.682 ( 3.311 -7.762 4.864) 9.740 32.776 ( 4.384 -7.749 -4.690) 10.063 32.957 ( -1.420 -1.165 6.042) 6.315 33.082 ( 1.413 -1.628 -6.715) 7.053 ======================= Grid point 142 (51/60) ======================= q-point: ( 0.33 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.186 ( 6.466 10.856 7.529) 14.708 1.301 ( 6.192 10.130 -1.246) 11.938 1.432 ( 4.818 5.965 2.174) 7.970 1.551 ( 5.765 5.198 -7.395) 10.721 1.650 ( -1.071 5.642 1.322) 5.893 1.682 ( -1.893 3.795 -0.954) 4.347 1.775 ( -2.051 3.693 0.311) 4.236 1.826 ( -3.169 3.488 -3.489) 5.863 1.980 ( 2.908 -3.318 1.563) 4.681 2.008 ( 0.084 -3.142 -0.934) 3.279 2.019 ( -0.451 0.617 2.207) 2.336 2.080 ( 0.186 1.389 -3.081) 3.385 2.183 ( 1.040 -0.409 1.293) 1.709 2.208 ( 3.623 0.815 -1.055) 3.860 2.258 ( -0.323 0.485 4.296) 4.335 2.276 ( 4.495 0.864 2.630) 5.279 2.325 ( 1.647 -2.728 -2.338) 3.953 2.341 ( -0.990 -0.700 -1.462) 1.899 2.425 ( 4.726 5.828 1.634) 7.679 2.431 ( 1.216 2.236 -1.477) 2.943 2.475 ( 4.817 0.660 4.769) 6.811 2.615 ( 4.922 1.721 -6.023) 7.967 2.701 ( -1.233 5.917 2.169) 6.421 2.759 ( 0.363 3.490 -3.302) 4.818 2.878 ( -1.689 -1.338 0.211) 2.165 2.908 ( 0.027 -0.790 -3.048) 3.149 2.964 ( -3.968 2.420 3.119) 5.597 3.025 ( -0.924 1.871 -2.777) 3.474 3.114 ( -0.120 2.065 1.218) 2.401 3.137 ( -0.931 1.331 -0.930) 1.872 3.245 ( -1.577 1.740 2.768) 3.630 3.265 ( -2.456 1.327 0.543) 2.844 3.390 ( 0.866 3.827 1.302) 4.134 3.412 ( -0.774 5.113 -0.146) 5.173 3.493 ( 1.020 -1.540 1.349) 2.288 3.515 ( 0.268 -3.803 -0.905) 3.918 3.528 ( -1.003 -0.842 0.169) 1.321 3.550 ( -1.114 -0.120 -1.092) 1.565 3.588 ( -0.823 -2.570 1.523) 3.098 3.624 ( -1.639 -3.181 -2.355) 4.284 3.887 ( 3.947 3.650 2.824) 6.072 3.928 ( 3.980 4.206 -0.511) 5.813 3.987 ( 0.983 2.388 3.329) 4.213 4.041 ( 1.086 2.002 -1.444) 2.697 4.097 ( 2.005 0.158 3.504) 4.040 4.182 ( 4.914 -4.280 -5.954) 8.827 4.310 ( -6.579 -7.182 10.628) 14.416 4.528 ( -8.052 -8.732 -11.061) 16.231 12.675 ( 1.139 -0.460 0.769) 1.449 12.690 ( 0.852 -0.677 -0.672) 1.279 12.756 ( 0.307 -2.077 1.106) 2.373 12.775 ( -0.081 -2.271 -0.783) 2.404 12.884 ( 0.765 2.935 0.459) 3.068 12.892 ( 0.762 3.057 -0.402) 3.176 12.933 ( -1.173 2.132 0.423) 2.470 12.942 ( -1.145 2.158 -0.441) 2.482 17.314 ( 0.453 -0.223 0.338) 0.608 17.327 ( 0.138 -0.379 -0.893) 0.979 17.409 ( -0.698 0.353 1.232) 1.459 17.425 ( -1.130 0.036 -0.474) 1.226 17.528 ( -1.172 0.399 0.343) 1.285 17.530 ( -1.137 0.135 0.147) 1.154 17.565 ( -0.979 0.813 -0.023) 1.272 17.566 ( -1.088 1.042 -0.103) 1.510 17.733 ( 0.998 -0.535 0.535) 1.253 17.745 ( 1.645 0.696 -0.685) 1.913 17.760 ( -0.166 -0.530 0.408) 0.690 17.782 ( 0.108 0.098 -1.635) 1.642 27.840 ( -0.000 0.022 0.116) 0.118 27.841 ( -0.017 -0.051 0.059) 0.079 27.845 ( -0.012 -0.035 -0.000) 0.036 27.846 ( -0.044 0.008 -0.105) 0.114 31.280 ( 2.647 -1.374 3.772) 4.809 31.340 ( 0.643 -1.860 -1.766) 2.644 31.442 ( -1.276 -2.920 1.825) 3.672 31.463 ( -1.758 -2.433 -0.183) 3.007 31.662 ( 2.093 6.402 0.587) 6.761 31.697 ( 2.474 6.774 -3.201) 7.891 32.047 ( -3.741 7.040 5.482) 9.675 32.172 ( -6.024 6.130 -7.566) 11.450 32.767 ( 4.354 -7.516 5.316) 10.184 32.861 ( 1.278 -6.747 -2.678) 7.370 32.974 ( 4.177 -3.498 5.196) 7.529 33.103 ( 0.098 -4.376 -6.634) 7.948 ======================= Grid point 143 (52/60) ======================= q-point: (-0.50 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.324 ( -4.794 8.740 1.046) 10.024 1.324 ( 4.794 8.740 1.046) 10.024 1.547 ( -6.458 6.183 2.979) 9.423 1.547 ( 6.458 6.183 2.979) 9.423 1.640 ( -1.865 4.440 -1.323) 4.994 1.640 ( 1.865 4.440 -1.323) 4.994 1.774 ( -1.945 5.427 -4.595) 7.372 1.774 ( 1.945 5.427 -4.595) 7.372 2.010 ( -0.596 -1.850 1.306) 2.341 2.010 ( 0.596 -1.850 1.306) 2.341 2.047 ( -2.573 -0.485 -2.429) 3.572 2.047 ( 2.573 -0.485 -2.429) 3.572 2.213 ( -1.880 -0.713 3.091) 3.687 2.213 ( 1.880 -0.713 3.091) 3.687 2.282 ( -2.810 -3.508 -1.461) 4.726 2.282 ( 2.810 -3.508 -1.461) 4.726 2.359 ( -0.665 1.940 -0.051) 2.051 2.359 ( 0.665 1.940 -0.051) 2.051 2.446 ( -0.637 2.343 -1.431) 2.818 2.446 ( 0.637 2.343 -1.431) 2.818 2.640 ( -5.402 4.840 4.123) 8.343 2.640 ( 5.402 4.840 4.123) 8.343 2.715 ( -4.767 0.422 -0.705) 4.838 2.715 ( 4.767 0.422 -0.705) 4.838 2.874 ( -2.730 1.428 2.690) 4.090 2.874 ( 2.730 1.428 2.690) 4.090 2.968 ( -4.093 3.291 -5.934) 7.924 2.968 ( 4.093 3.291 -5.934) 7.924 3.119 ( -0.567 1.705 0.523) 1.871 3.119 ( 0.567 1.705 0.523) 1.871 3.235 ( -0.490 1.844 1.658) 2.528 3.235 ( 0.490 1.844 1.658) 2.528 3.398 ( -0.287 5.884 0.222) 5.895 3.398 ( 0.287 5.884 0.222) 5.895 3.506 ( -0.578 -3.376 0.659) 3.488 3.506 ( 0.578 -3.376 0.659) 3.488 3.527 ( -0.966 -1.794 -1.138) 2.334 3.527 ( 0.966 -1.794 -1.138) 2.334 3.595 ( -1.010 -2.649 -0.112) 2.837 3.595 ( 1.010 -2.649 -0.112) 2.838 3.954 ( -1.464 4.008 1.286) 4.456 3.954 ( 1.464 4.008 1.286) 4.456 4.035 ( -2.261 2.834 2.941) 4.669 4.035 ( 2.261 2.834 2.941) 4.669 4.164 ( -5.171 -4.280 6.338) 9.232 4.164 ( 5.171 -4.280 6.338) 9.232 4.341 ( -8.701 -7.005 -9.686) 14.785 4.341 ( 8.701 -7.005 -9.686) 14.785 12.695 ( -0.481 -0.491 0.277) 0.741 12.695 ( 0.481 -0.491 0.277) 0.741 12.765 ( -0.594 -2.245 -0.023) 2.322 12.765 ( 0.594 -2.245 -0.023) 2.322 12.905 ( -0.984 2.726 0.400) 2.925 12.905 ( 0.984 2.726 0.400) 2.925 12.916 ( -1.019 2.400 -0.369) 2.633 12.916 ( 1.019 2.400 -0.369) 2.633 17.324 ( -0.373 -0.527 -0.172) 0.668 17.324 ( 0.373 -0.527 -0.172) 0.668 17.408 ( -0.468 0.175 0.382) 0.629 17.408 ( 0.468 0.175 0.382) 0.629 17.516 ( -0.090 0.623 0.150) 0.647 17.516 ( 0.090 0.623 0.150) 0.647 17.553 ( -0.003 0.728 -0.055) 0.730 17.553 ( 0.003 0.728 -0.055) 0.730 17.750 ( -0.587 -1.203 0.329) 1.378 17.750 ( 0.587 -1.203 0.329) 1.378 17.775 ( -0.849 1.095 -1.130) 1.788 17.775 ( 0.849 1.095 -1.130) 1.788 27.840 ( -0.016 -0.018 0.082) 0.086 27.840 ( 0.016 -0.018 0.082) 0.086 27.845 ( -0.041 -0.005 -0.063) 0.075 27.845 ( 0.041 -0.005 -0.063) 0.075 31.331 ( -1.700 -1.217 2.110) 2.971 31.331 ( 1.700 -1.217 2.110) 2.971 31.432 ( -0.736 -2.945 0.284) 3.049 31.432 ( 0.736 -2.945 0.284) 3.049 31.716 ( -1.757 7.711 -0.760) 7.945 31.716 ( 1.757 7.711 -0.760) 7.945 32.042 ( -4.290 5.432 -2.350) 7.310 32.042 ( 4.290 5.432 -2.350) 7.310 32.843 ( -2.395 -5.306 3.947) 7.034 32.843 ( 2.395 -5.306 3.947) 7.034 33.070 ( -3.406 -5.630 -3.082) 7.266 33.070 ( 3.406 -5.630 -3.082) 7.266 ======================= Grid point 147 (53/60) ======================= q-point: ( 0.00 0.38 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.308 ( 0.000 5.019 6.028) 7.844 1.332 ( 0.000 8.305 3.552) 9.033 1.440 ( 0.000 12.804 -0.742) 12.825 1.499 ( 0.000 6.961 -6.949) 9.835 1.708 ( 0.000 1.877 -0.037) 1.877 1.714 ( 0.000 3.974 -0.438) 3.998 1.792 ( 0.000 1.820 3.962) 4.361 1.857 ( 0.000 3.084 -1.227) 3.319 1.881 ( 0.000 -2.100 2.085) 2.959 1.921 ( 0.000 -5.594 -2.667) 6.197 2.012 ( 0.000 -2.222 -0.939) 2.413 2.014 ( 0.000 -2.387 -1.201) 2.672 2.103 ( 0.000 -3.637 3.965) 5.381 2.112 ( 0.000 -6.051 0.551) 6.076 2.152 ( 0.000 -0.095 2.672) 2.674 2.248 ( 0.000 -0.579 0.139) 0.596 2.300 ( 0.000 -0.541 -4.113) 4.149 2.316 ( 0.000 1.296 -1.684) 2.125 2.362 ( 0.000 1.353 -1.213) 1.817 2.387 ( 0.000 -2.239 -4.118) 4.687 2.493 ( 0.000 5.304 2.534) 5.878 2.530 ( 0.000 4.127 -0.949) 4.234 2.835 ( 0.000 -4.898 -0.256) 4.905 2.852 ( 0.000 -5.755 -1.409) 5.925 2.907 ( 0.000 6.388 3.746) 7.405 2.974 ( 0.000 3.884 -1.620) 4.208 3.022 ( 0.000 4.872 1.620) 5.134 3.085 ( 0.000 6.400 -3.702) 7.394 3.184 ( 0.000 -1.456 1.779) 2.299 3.197 ( 0.000 -1.740 -0.062) 1.741 3.320 ( 0.000 -2.715 -0.414) 2.747 3.330 ( 0.000 -0.436 -1.534) 1.595 3.370 ( 0.000 -0.887 3.111) 3.235 3.428 ( 0.000 3.013 2.359) 3.827 3.445 ( 0.000 -2.152 -3.665) 4.250 3.488 ( 0.000 1.172 -3.206) 3.413 3.533 ( 0.000 2.973 1.274) 3.235 3.547 ( 0.000 2.703 -0.450) 2.740 3.665 ( 0.000 1.127 1.504) 1.879 3.675 ( 0.000 0.633 0.349) 0.723 3.865 ( 0.000 1.484 -0.348) 1.524 3.872 ( 0.000 1.301 -1.010) 1.647 4.026 ( 0.000 3.668 3.321) 4.948 4.051 ( 0.000 4.737 0.633) 4.779 4.084 ( 0.000 1.959 -0.251) 1.975 4.108 ( 0.000 -0.277 -2.268) 2.285 4.276 ( 0.000 -7.803 10.111) 12.772 4.462 ( 0.000 -12.275 -8.717) 15.055 12.642 ( 0.000 0.192 0.411) 0.454 12.651 ( 0.000 -0.121 -0.419) 0.436 12.711 ( 0.000 -1.059 0.469) 1.158 12.724 ( 0.000 -1.514 -0.803) 1.713 12.932 ( 0.000 2.648 0.762) 2.755 12.945 ( 0.000 2.668 -0.597) 2.734 12.984 ( 0.000 0.517 0.840) 0.987 12.997 ( 0.000 0.496 -0.454) 0.673 17.331 ( 0.000 1.450 -0.323) 1.485 17.332 ( 0.000 1.693 -0.508) 1.768 17.464 ( 0.000 0.232 0.181) 0.295 17.465 ( 0.000 0.040 0.250) 0.253 17.563 ( 0.000 0.200 0.220) 0.298 17.570 ( 0.000 -0.292 -0.299) 0.418 17.617 ( 0.000 -0.450 -0.428) 0.621 17.620 ( 0.000 -0.849 -0.567) 1.021 17.687 ( 0.000 -0.326 0.464) 0.567 17.689 ( 0.000 -0.206 0.255) 0.328 17.749 ( 0.000 0.177 0.791) 0.811 17.759 ( 0.000 -0.446 -0.277) 0.525 27.840 ( 0.000 -0.037 0.111) 0.117 27.841 ( 0.000 -0.081 -0.021) 0.084 27.845 ( 0.000 0.110 0.187) 0.217 27.847 ( 0.000 0.024 -0.057) 0.061 31.194 ( 0.000 -0.028 1.784) 1.784 31.248 ( 0.000 -2.324 -3.601) 4.286 31.419 ( 0.000 -2.272 2.526) 3.398 31.447 ( 0.000 -3.211 -0.497) 3.249 31.789 ( 0.000 4.346 0.227) 4.352 31.790 ( 0.000 4.470 0.079) 4.471 32.187 ( 0.000 1.952 2.875) 3.476 32.240 ( 0.000 0.322 -2.508) 2.529 32.532 ( 0.000 -4.007 3.021) 5.018 32.596 ( 0.000 -6.193 -3.576) 7.151 32.999 ( 0.000 2.321 3.298) 4.032 33.069 ( 0.000 -0.127 -3.891) 3.893 ======================= Grid point 148 (54/60) ======================= q-point: ( 0.17 0.38 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.318 ( 2.999 8.024 6.026) 10.474 1.418 ( 5.492 5.270 3.178) 8.249 1.449 ( 2.035 10.688 -1.523) 10.986 1.568 ( 4.210 7.936 -6.751) 11.238 1.728 ( 1.764 3.008 0.885) 3.598 1.750 ( 2.460 4.364 -1.312) 5.179 1.794 ( 0.571 -0.319 4.000) 4.054 1.861 ( 1.000 1.322 -2.009) 2.605 1.904 ( 1.315 -2.229 1.462) 2.973 1.952 ( 1.921 -4.429 -3.389) 5.898 2.036 ( 1.023 -0.134 0.790) 1.299 2.057 ( 2.200 -1.668 -1.262) 3.036 2.097 ( 0.925 -3.094 3.626) 4.855 2.143 ( 1.979 -6.690 -0.848) 7.027 2.169 ( 2.631 -0.620 2.418) 3.627 2.246 ( 0.074 1.865 -1.736) 2.549 2.289 ( -0.369 -1.571 -1.332) 2.092 2.317 ( 0.432 0.785 -3.215) 3.337 2.400 ( -0.163 -1.379 0.287) 1.418 2.412 ( 2.956 -0.137 -0.541) 3.008 2.490 ( 0.590 5.407 1.876) 5.753 2.550 ( 3.794 4.618 -2.900) 6.643 2.831 ( -0.722 -4.814 0.502) 4.894 2.846 ( 0.216 -4.671 -1.022) 4.787 2.895 ( -1.295 5.698 2.459) 6.340 2.960 ( -1.612 7.321 -3.327) 8.202 3.025 ( 0.348 3.150 3.191) 4.497 3.088 ( 0.131 4.668 -2.841) 5.466 3.166 ( -1.316 0.586 0.162) 1.449 3.170 ( -0.944 -0.019 -0.079) 0.947 3.323 ( -0.765 -0.598 0.890) 1.317 3.340 ( -0.483 -1.132 -0.386) 1.290 3.369 ( 0.524 -0.740 3.485) 3.601 3.408 ( -0.910 -1.022 2.599) 2.937 3.449 ( 0.031 -0.233 -3.477) 3.484 3.481 ( 0.271 -2.108 -4.032) 4.557 3.533 ( -0.503 1.633 1.169) 2.070 3.535 ( -1.270 1.705 0.761) 2.258 3.651 ( -1.384 1.465 0.417) 2.058 3.657 ( -1.520 1.224 0.094) 1.954 3.886 ( 2.440 2.578 1.223) 3.755 3.921 ( 3.691 1.761 -1.900) 4.509 4.017 ( -0.209 2.795 3.288) 4.320 4.059 ( 0.316 3.180 -1.000) 3.348 4.088 ( 0.436 1.727 0.300) 1.806 4.111 ( 0.025 -0.305 -2.030) 2.053 4.253 ( -2.246 -6.877 9.911) 12.270 4.436 ( -2.654 -11.169 -8.596) 14.342 12.650 ( 0.714 0.101 0.448) 0.849 12.659 ( 0.744 -0.243 -0.434) 0.895 12.716 ( 0.325 -1.108 0.560) 1.284 12.729 ( 0.336 -1.574 -0.739) 1.771 12.934 ( 0.215 2.591 0.658) 2.682 12.946 ( 0.056 2.583 -0.517) 2.635 12.981 ( -0.317 0.643 0.586) 0.925 12.990 ( -0.576 0.624 -0.332) 0.911 17.330 ( 0.029 1.622 -0.113) 1.626 17.336 ( 0.253 1.397 -0.667) 1.569 17.445 ( -1.423 0.300 0.768) 1.645 17.454 ( -1.116 0.012 -0.228) 1.139 17.551 ( -0.920 0.130 0.392) 1.009 17.559 ( -0.853 0.292 -0.305) 0.952 17.598 ( -1.238 -0.358 0.296) 1.323 17.607 ( -1.209 -0.171 -0.660) 1.388 17.698 ( 0.970 -0.460 0.637) 1.248 17.709 ( 1.261 -0.641 -0.470) 1.491 17.752 ( 0.243 -0.055 0.585) 0.636 17.764 ( 0.479 -0.533 -0.500) 0.874 27.840 ( -0.000 -0.021 0.110) 0.112 27.841 ( -0.002 -0.043 -0.021) 0.048 27.845 ( -0.003 0.083 0.167) 0.186 27.847 ( -0.014 0.017 -0.056) 0.061 31.213 ( 1.677 -0.156 1.994) 2.611 31.265 ( 1.448 -2.310 -3.226) 4.223 31.410 ( -0.798 -2.183 2.306) 3.274 31.434 ( -1.036 -3.013 -0.305) 3.200 31.761 ( -1.038 4.218 0.386) 4.361 31.777 ( -0.371 3.697 -1.219) 3.910 32.233 ( 1.295 5.058 5.102) 7.300 32.334 ( 4.885 4.639 -5.042) 8.415 32.510 ( -0.257 -7.850 4.161) 8.889 32.606 ( 2.683 -7.886 -5.404) 9.929 32.976 ( -1.695 2.321 4.792) 5.588 33.059 ( -0.851 -0.998 -3.738) 3.961 ======================= Grid point 149 (55/60) ======================= q-point: ( 0.33 0.38 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.419 ( 5.545 9.899 5.207) 12.484 1.513 ( 2.748 7.248 -3.666) 8.574 1.543 ( 6.231 6.357 5.215) 10.317 1.653 ( 3.597 5.437 -5.272) 8.384 1.755 ( 0.163 2.721 1.172) 2.967 1.788 ( -0.175 6.000 1.061) 6.096 1.810 ( 1.501 0.056 -0.480) 1.577 1.870 ( -0.750 0.539 -3.388) 3.512 1.929 ( 0.946 -1.298 0.487) 1.678 1.970 ( -0.062 -0.656 -3.304) 3.369 2.047 ( 0.796 0.390 1.164) 1.463 2.078 ( 0.269 -1.688 -1.662) 2.384 2.127 ( 1.305 -3.539 1.373) 4.014 2.150 ( -0.758 -5.446 -0.518) 5.523 2.247 ( -2.826 -1.402 0.478) 3.191 2.252 ( -1.874 -0.060 -0.283) 1.896 2.286 ( 5.653 -0.376 1.393) 5.835 2.346 ( 2.777 0.430 -3.924) 4.826 2.413 ( 2.874 -2.848 1.228) 4.229 2.447 ( 1.836 -1.620 -1.903) 3.101 2.597 ( 6.789 4.776 3.787) 9.124 2.655 ( 4.745 4.744 -1.652) 6.910 2.812 ( -2.957 -0.345 1.038) 3.152 2.847 ( -1.313 -1.312 -2.411) 3.042 2.870 ( 2.402 2.061 1.445) 3.479 2.921 ( -1.076 9.674 -2.718) 10.106 3.021 ( -1.316 1.508 2.174) 2.955 3.078 ( -1.528 2.998 -3.010) 4.514 3.156 ( 0.395 2.387 0.897) 2.580 3.171 ( 0.839 2.355 -0.477) 2.545 3.301 ( -0.790 1.411 2.041) 2.604 3.309 ( -1.087 1.689 1.373) 2.433 3.380 ( -1.492 -4.421 2.336) 5.218 3.393 ( 0.257 -4.464 1.891) 4.855 3.468 ( 1.462 -1.957 -2.087) 3.213 3.474 ( -0.482 -3.225 -2.738) 4.258 3.510 ( -0.459 2.239 1.456) 2.710 3.521 ( -0.401 0.553 0.897) 1.127 3.604 ( -2.587 2.015 0.396) 3.302 3.618 ( -2.326 1.346 -0.786) 2.800 3.954 ( 3.559 2.783 2.877) 5.356 4.010 ( 3.704 2.781 -1.274) 4.804 4.024 ( 1.005 1.940 2.545) 3.354 4.065 ( 0.413 0.811 -1.685) 1.915 4.105 ( 0.718 -0.068 -0.575) 0.922 4.110 ( 0.837 -1.839 -2.263) 3.034 4.182 ( -4.145 -4.631 8.264) 10.340 4.345 ( -5.777 -8.498 -7.906) 12.965 12.670 ( 1.062 -0.028 0.471) 1.163 12.679 ( 0.999 -0.320 -0.478) 1.153 12.720 ( -0.002 -1.287 0.690) 1.460 12.732 ( -0.152 -1.682 -0.584) 1.787 12.941 ( 0.450 2.344 0.478) 2.434 12.949 ( 0.342 2.207 -0.368) 2.264 12.970 ( -0.713 1.172 0.354) 1.417 12.976 ( -0.695 0.952 -0.263) 1.207 17.333 ( 0.228 1.700 0.065) 1.717 17.341 ( 0.100 1.415 -0.649) 1.560 17.416 ( -1.015 0.031 0.768) 1.273 17.425 ( -1.324 -0.329 -0.227) 1.383 17.535 ( -0.466 0.597 0.479) 0.896 17.541 ( -0.668 0.812 -0.104) 1.057 17.573 ( -0.994 -0.103 0.335) 1.054 17.579 ( -1.289 0.033 -0.232) 1.310 17.718 ( 0.768 -0.223 0.384) 0.887 17.728 ( 0.426 -0.634 -0.668) 1.015 17.763 ( 0.783 -0.446 0.374) 0.975 17.776 ( 0.450 -0.997 -0.883) 1.406 27.840 ( 0.039 0.024 0.105) 0.114 27.841 ( 0.017 0.039 0.003) 0.043 27.844 ( -0.029 0.019 0.105) 0.111 27.846 ( -0.068 -0.004 -0.058) 0.089 31.261 ( 2.680 -0.344 2.247) 3.514 31.302 ( 1.768 -1.779 -1.707) 3.034 31.385 ( -1.530 -2.048 2.026) 3.262 31.406 ( -1.704 -2.612 -0.064) 3.119 31.783 ( 3.287 4.814 0.263) 5.835 31.814 ( 4.003 4.002 -3.081) 6.444 32.163 ( -6.586 3.922 3.998) 8.645 32.261 ( -8.735 1.218 -6.235) 10.801 32.642 ( 9.112 -3.074 4.622) 10.669 32.732 ( 7.236 -5.189 -4.488) 9.971 32.941 ( -1.457 0.269 5.644) 5.835 33.028 ( -2.335 -2.990 -3.277) 5.013 ======================= Grid point 150 (56/60) ======================= q-point: (-0.50 0.38 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.516 ( -2.742 8.569 1.419) 9.109 1.516 ( 2.742 8.569 1.419) 9.109 1.666 ( -4.136 4.158 1.382) 6.026 1.666 ( 4.136 4.158 1.382) 6.026 1.752 ( -1.716 6.318 1.026) 6.627 1.752 ( 1.716 6.318 1.026) 6.627 1.846 ( -1.259 1.192 -4.088) 4.441 1.846 ( 1.259 1.192 -4.088) 4.441 1.961 ( -1.550 -0.058 -1.731) 2.325 1.961 ( 1.550 -0.058 -1.731) 2.325 2.060 ( -1.462 -1.737 -1.143) 2.542 2.060 ( 1.462 -1.737 -1.143) 2.542 2.149 ( -0.444 -3.625 0.291) 3.663 2.149 ( 0.444 -3.625 0.291) 3.663 2.205 ( -0.479 -2.924 -0.106) 2.964 2.205 ( 0.479 -2.924 -0.106) 2.964 2.371 ( -1.539 -0.137 0.260) 1.567 2.371 ( 1.539 -0.137 0.260) 1.567 2.470 ( -0.749 -1.542 -0.020) 1.715 2.470 ( 0.749 -1.542 -0.020) 1.715 2.693 ( -2.688 1.272 -0.578) 3.029 2.693 ( 2.688 1.272 -0.578) 3.029 2.797 ( -2.484 6.270 0.490) 6.762 2.797 ( 2.484 6.270 0.490) 6.762 2.924 ( -0.913 1.991 1.720) 2.785 2.924 ( 0.913 1.991 1.720) 2.785 3.014 ( -3.257 1.856 -2.957) 4.775 3.014 ( 3.257 1.856 -2.957) 4.775 3.177 ( -0.812 4.153 -0.058) 4.232 3.177 ( 0.812 4.153 -0.058) 4.232 3.297 ( -0.247 2.435 2.338) 3.385 3.297 ( 0.247 2.435 2.338) 3.385 3.372 ( -1.077 -5.289 0.952) 5.481 3.372 ( 1.077 -5.289 0.952) 5.481 3.482 ( -0.576 -4.439 0.238) 4.483 3.482 ( 0.576 -4.439 0.238) 4.483 3.518 ( -0.490 3.599 -0.157) 3.636 3.518 ( 0.490 3.599 -0.157) 3.636 3.573 ( -0.806 0.630 -0.224) 1.047 3.573 ( 0.806 0.630 -0.224) 1.047 4.018 ( -1.500 2.382 2.603) 3.834 4.018 ( 1.500 2.382 2.603) 3.834 4.070 ( -1.799 0.768 1.715) 2.602 4.070 ( 1.799 0.768 1.715) 2.602 4.103 ( -1.001 -1.528 1.713) 2.504 4.103 ( 1.001 -1.528 1.713) 2.504 4.207 ( -6.491 -5.490 -6.298) 10.580 4.207 ( 6.491 -5.490 -6.298) 10.580 12.689 ( -0.419 -0.020 0.133) 0.440 12.689 ( 0.419 -0.020 0.133) 0.440 12.723 ( -0.504 -1.720 -0.042) 1.793 12.723 ( 0.504 -1.720 -0.042) 1.793 12.954 ( -0.697 1.810 0.406) 1.982 12.954 ( 0.697 1.810 0.406) 1.982 12.961 ( -0.682 1.580 -0.323) 1.751 12.961 ( 0.682 1.580 -0.323) 1.751 17.339 ( -0.250 1.723 -0.211) 1.753 17.339 ( 0.250 1.723 -0.211) 1.753 17.407 ( -0.233 -0.495 0.204) 0.583 17.407 ( 0.233 -0.495 0.204) 0.583 17.533 ( -0.177 0.923 0.310) 0.990 17.533 ( 0.177 0.923 0.310) 0.990 17.562 ( -0.117 0.001 0.047) 0.126 17.562 ( 0.117 0.001 0.047) 0.126 17.729 ( -0.282 -0.222 -0.103) 0.373 17.729 ( 0.282 -0.222 -0.103) 0.373 17.777 ( -0.373 -0.986 -0.457) 1.149 17.777 ( 0.373 -0.986 -0.457) 1.149 27.841 ( -0.044 0.085 0.092) 0.133 27.841 ( 0.044 0.085 0.092) 0.133 27.845 ( -0.061 -0.035 -0.025) 0.075 27.845 ( 0.061 -0.035 -0.025) 0.075 31.314 ( -1.658 -0.269 1.585) 2.310 31.314 ( 1.658 -0.269 1.585) 2.310 31.369 ( -1.146 -2.796 0.204) 3.029 31.369 ( 1.146 -2.796 0.204) 3.029 31.870 ( -2.333 6.978 -1.171) 7.450 31.870 ( 2.333 6.978 -1.171) 7.450 32.090 ( -3.967 -1.339 -2.380) 4.817 32.090 ( 3.967 -1.339 -2.380) 4.817 32.791 ( -3.546 0.820 3.017) 4.728 32.791 ( 3.546 0.820 3.017) 4.728 32.957 ( -3.684 -5.121 -1.249) 6.431 32.957 ( 3.684 -5.121 -1.249) 6.431 ======================= Grid point 154 (57/60) ======================= q-point: ( 0.00 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.369 ( 0.000 -1.836 -0.263) 1.855 1.369 ( 0.000 1.836 -0.263) 1.855 1.664 ( 0.000 -1.490 6.397) 6.568 1.664 ( 0.000 1.490 6.397) 6.568 1.714 ( 0.000 -1.172 -1.184) 1.666 1.714 ( 0.000 1.172 -1.184) 1.666 1.803 ( 0.000 -3.050 -4.238) 5.221 1.803 ( 0.000 3.050 -4.238) 5.221 1.894 ( 0.000 -0.261 -0.079) 0.273 1.894 ( 0.000 0.261 -0.079) 0.273 1.986 ( 0.000 -0.287 0.368) 0.467 1.986 ( 0.000 0.287 0.368) 0.467 2.028 ( 0.000 -0.231 -0.418) 0.477 2.028 ( 0.000 0.231 -0.418) 0.477 2.198 ( 0.000 -3.041 5.043) 5.889 2.198 ( 0.000 3.041 5.043) 5.889 2.313 ( 0.000 -0.549 -5.822) 5.848 2.313 ( 0.000 0.549 -5.822) 5.848 2.356 ( 0.000 -0.281 -3.258) 3.270 2.356 ( 0.000 0.281 -3.258) 3.270 2.618 ( 0.000 -0.477 0.714) 0.859 2.618 ( 0.000 0.477 0.714) 0.859 2.721 ( 0.000 -0.003 0.217) 0.217 2.721 ( 0.000 0.003 0.217) 0.217 2.996 ( 0.000 -1.701 3.078) 3.516 2.996 ( 0.000 1.701 3.078) 3.517 3.139 ( 0.000 -3.505 -0.529) 3.545 3.139 ( 0.000 3.505 -0.529) 3.545 3.178 ( 0.000 -0.935 -1.832) 2.057 3.178 ( 0.000 0.935 -1.832) 2.057 3.300 ( 0.000 -0.399 -0.814) 0.906 3.300 ( 0.000 0.399 -0.814) 0.906 3.388 ( 0.000 -2.303 1.182) 2.589 3.388 ( 0.000 2.303 1.182) 2.589 3.485 ( 0.000 -1.588 -0.497) 1.664 3.485 ( 0.000 1.588 -0.497) 1.664 3.574 ( 0.000 -0.529 0.695) 0.874 3.574 ( 0.000 0.529 0.695) 0.874 3.679 ( 0.000 -0.179 0.663) 0.687 3.679 ( 0.000 0.179 0.663) 0.687 3.883 ( 0.000 -0.245 -0.918) 0.950 3.883 ( 0.000 0.245 -0.918) 0.950 4.085 ( 0.000 -1.695 1.673) 2.382 4.085 ( 0.000 1.695 1.673) 2.382 4.148 ( 0.000 -4.359 2.092) 4.835 4.148 ( 0.000 4.359 2.092) 4.835 4.215 ( 0.000 -10.399 -3.149) 10.865 4.215 ( 0.000 10.399 -3.149) 10.865 12.648 ( 0.000 -0.256 0.151) 0.297 12.648 ( 0.000 0.256 0.151) 0.297 12.703 ( 0.000 -0.371 -0.328) 0.496 12.703 ( 0.000 0.371 -0.328) 0.496 12.972 ( 0.000 -0.965 0.624) 1.149 12.972 ( 0.000 0.965 0.624) 1.149 12.991 ( 0.000 -0.939 -0.339) 0.998 12.991 ( 0.000 0.939 -0.339) 0.998 17.353 ( 0.000 -0.113 -0.222) 0.249 17.353 ( 0.000 0.113 -0.222) 0.249 17.463 ( 0.000 -0.080 0.121) 0.145 17.463 ( 0.000 0.080 0.121) 0.145 17.575 ( 0.000 -0.000 -0.127) 0.127 17.575 ( 0.000 0.000 -0.127) 0.127 17.601 ( 0.000 -0.106 -0.484) 0.496 17.601 ( 0.000 0.106 -0.484) 0.496 17.684 ( 0.000 -0.089 0.185) 0.206 17.684 ( 0.000 0.089 0.185) 0.206 17.754 ( 0.000 -0.229 0.428) 0.485 17.754 ( 0.000 0.229 0.428) 0.485 27.840 ( 0.000 -0.040 0.047) 0.062 27.840 ( 0.000 0.040 0.047) 0.062 27.847 ( 0.000 -0.064 0.075) 0.098 27.847 ( 0.000 0.064 0.075) 0.098 31.209 ( 0.000 -1.369 -1.054) 1.728 31.209 ( 0.000 1.369 -1.054) 1.728 31.400 ( 0.000 -0.775 0.956) 1.231 31.400 ( 0.000 0.775 0.956) 1.231 31.839 ( 0.000 -0.088 0.130) 0.157 31.839 ( 0.000 0.088 0.130) 0.157 32.227 ( 0.000 -1.575 0.931) 1.830 32.227 ( 0.000 1.575 0.931) 1.830 32.505 ( 0.000 -1.844 -0.978) 2.087 32.505 ( 0.000 1.844 -0.978) 2.087 33.048 ( 0.000 -1.886 -0.097) 1.888 33.048 ( 0.000 1.886 -0.097) 1.888 ======================= Grid point 156 (58/60) ======================= q-point: ( 0.17 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.418 ( 4.674 -2.575 -0.191) 5.340 1.418 ( 4.674 2.575 -0.191) 5.340 1.687 ( 0.579 -8.910 4.432) 9.968 1.687 ( 0.579 8.910 4.432) 9.968 1.743 ( 3.037 -4.965 1.216) 5.946 1.743 ( 3.037 4.965 1.216) 5.946 1.839 ( 2.912 -3.536 -4.879) 6.693 1.839 ( 2.912 3.536 -4.879) 6.693 1.884 ( -0.067 -1.114 -0.773) 1.357 1.884 ( -0.067 1.114 -0.773) 1.357 2.028 ( -0.020 -0.058 -0.485) 0.489 2.028 ( -0.020 0.058 -0.485) 0.489 2.046 ( 4.185 -0.717 0.101) 4.247 2.046 ( 4.185 0.717 0.101) 4.247 2.211 ( 1.706 -3.247 4.313) 5.662 2.211 ( 1.706 3.247 4.313) 5.662 2.309 ( 0.287 -1.578 -4.764) 5.027 2.309 ( 0.287 1.578 -4.764) 5.027 2.387 ( 0.356 -0.983 -1.977) 2.236 2.387 ( 0.356 0.983 -1.977) 2.236 2.620 ( 1.942 -3.717 0.062) 4.194 2.620 ( 1.942 3.717 0.062) 4.194 2.732 ( 1.042 -2.556 -0.715) 2.851 2.732 ( 1.042 2.556 -0.715) 2.851 2.998 ( -0.060 -2.512 3.632) 4.417 2.998 ( -0.060 2.512 3.632) 4.417 3.129 ( -0.473 -3.090 -0.884) 3.249 3.129 ( -0.473 3.090 -0.884) 3.249 3.176 ( -0.226 -1.403 -1.113) 1.805 3.176 ( -0.226 1.403 -1.113) 1.805 3.290 ( -1.009 -0.359 -0.433) 1.155 3.290 ( -1.009 0.359 -0.433) 1.155 3.394 ( -0.365 -1.976 2.132) 2.930 3.394 ( -0.365 1.976 2.132) 2.930 3.453 ( -1.727 -1.110 -2.174) 2.989 3.453 ( -1.727 1.110 -2.174) 2.989 3.555 ( -1.381 -0.221 1.290) 1.903 3.555 ( -1.381 0.221 1.290) 1.903 3.671 ( -1.056 -0.156 0.361) 1.127 3.671 ( -1.056 0.156 0.361) 1.127 3.924 ( 3.402 -1.019 -0.537) 3.592 3.924 ( 3.402 1.019 -0.537) 3.592 4.073 ( -0.651 -2.000 1.104) 2.375 4.073 ( -0.651 2.000 1.104) 2.375 4.135 ( -1.267 -3.388 2.091) 4.178 4.135 ( -1.267 3.388 2.091) 4.178 4.215 ( -0.334 -8.701 -2.924) 9.186 4.215 ( -0.334 8.701 -2.924) 9.186 12.655 ( 0.633 -0.258 0.129) 0.696 12.655 ( 0.633 0.258 0.129) 0.696 12.707 ( 0.286 -0.366 -0.240) 0.523 12.707 ( 0.286 0.366 -0.240) 0.523 12.974 ( 0.094 -0.972 0.521) 1.106 12.974 ( 0.094 0.972 0.521) 1.106 12.987 ( -0.350 -0.894 -0.297) 1.005 12.987 ( -0.350 0.894 -0.297) 1.005 17.355 ( 0.163 -0.193 -0.246) 0.352 17.355 ( 0.163 0.193 -0.246) 0.352 17.448 ( -1.361 -0.292 0.135) 1.399 17.448 ( -1.361 0.292 0.135) 1.399 17.565 ( -0.731 -0.639 0.155) 0.984 17.565 ( -0.731 0.639 0.155) 0.984 17.592 ( -0.876 -0.725 -0.353) 1.191 17.592 ( -0.876 0.726 -0.353) 1.191 17.697 ( 1.154 -0.322 -0.067) 1.200 17.697 ( 1.154 0.322 -0.067) 1.200 17.754 ( 0.018 -0.302 0.275) 0.409 17.754 ( 0.018 0.302 0.275) 0.409 27.840 ( 0.023 -0.044 0.042) 0.065 27.840 ( 0.023 0.044 0.042) 0.065 27.847 ( -0.022 -0.063 0.069) 0.096 27.847 ( -0.022 0.063 0.069) 0.096 31.226 ( 1.496 -1.356 -0.768) 2.160 31.226 ( 1.496 1.356 -0.768) 2.160 31.392 ( -0.698 -0.679 0.958) 1.366 31.392 ( -0.698 0.679 0.958) 1.366 31.812 ( -0.870 -0.429 -0.491) 1.087 31.812 ( -0.870 0.429 -0.491) 1.087 32.345 ( 5.731 -5.495 4.896) 9.327 32.345 ( 5.731 5.495 4.896) 9.327 32.462 ( -0.772 -5.435 -5.342) 7.660 32.462 ( -0.772 5.435 -5.342) 7.660 33.027 ( -1.774 -2.138 0.656) 2.855 33.027 ( -1.774 2.138 0.656) 2.855 ======================= Grid point 158 (59/60) ======================= q-point: ( 0.33 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.547 ( 6.529 -2.205 0.330) 6.899 1.547 ( 6.529 2.205 0.330) 6.899 1.690 ( -0.365 -4.315 2.117) 4.820 1.690 ( -0.365 4.315 2.117) 4.820 1.813 ( 3.356 -3.916 1.038) 5.261 1.813 ( 3.356 3.916 1.038) 5.261 1.876 ( 0.863 -0.549 -0.428) 1.109 1.876 ( 0.863 0.549 -0.428) 1.109 1.918 ( 2.185 -3.102 -4.369) 5.787 1.918 ( 2.185 3.102 -4.369) 5.787 2.013 ( -1.390 -0.792 -0.983) 1.877 2.013 ( -1.390 0.792 -0.983) 1.877 2.108 ( 1.389 -0.223 0.020) 1.407 2.108 ( 1.389 0.223 0.020) 1.407 2.241 ( -2.797 -0.367 0.216) 2.830 2.241 ( -2.797 0.367 0.216) 2.830 2.327 ( 2.852 -4.272 2.206) 5.590 2.327 ( 2.852 4.272 2.206) 5.590 2.386 ( 2.011 -3.209 -3.493) 5.152 2.386 ( 2.011 3.209 -3.493) 5.152 2.715 ( 4.968 -6.021 0.872) 7.855 2.715 ( 4.968 6.021 0.872) 7.855 2.763 ( 1.731 -3.713 -2.028) 4.571 2.763 ( 1.731 3.713 -2.028) 4.571 2.988 ( -0.422 -4.166 3.209) 5.276 2.988 ( -0.422 4.166 3.209) 5.276 3.093 ( -3.645 -3.534 -2.818) 5.806 3.093 ( -3.645 3.534 -2.818) 5.806 3.199 ( 3.018 -1.189 0.977) 3.387 3.199 ( 3.018 1.189 0.977) 3.387 3.271 ( -0.325 -1.201 -0.248) 1.269 3.271 ( -0.325 1.201 -0.247) 1.269 3.366 ( -1.227 -0.855 2.883) 3.248 3.366 ( -1.227 0.855 2.883) 3.248 3.432 ( -1.526 -0.620 -1.605) 2.300 3.432 ( -1.526 0.620 -1.605) 2.300 3.537 ( 0.249 -0.039 1.101) 1.129 3.537 ( 0.249 0.039 1.101) 1.129 3.631 ( -2.557 -0.334 -0.023) 2.579 3.631 ( -2.557 0.334 -0.023) 2.579 4.005 ( 3.695 -2.182 0.590) 4.331 4.005 ( 3.695 2.182 0.590) 4.331 4.071 ( 0.643 -1.906 -0.204) 2.022 4.071 ( 0.643 1.906 -0.204) 2.022 4.099 ( -1.909 -1.856 1.753) 3.187 4.099 ( -1.909 1.856 1.753) 3.187 4.185 ( -2.561 -6.072 -2.671) 7.110 4.185 ( -2.561 6.072 -2.671) 7.110 12.673 ( 1.072 -0.294 0.077) 1.114 12.673 ( 1.072 0.294 0.077) 1.114 12.709 ( -0.215 -0.375 -0.084) 0.441 12.709 ( -0.215 0.375 -0.084) 0.441 12.975 ( 0.009 -0.753 0.285) 0.805 12.975 ( 0.009 0.753 0.285) 0.805 12.979 ( -0.261 -0.622 -0.144) 0.689 12.979 ( -0.261 0.622 -0.144) 0.689 17.362 ( 0.589 -0.243 -0.223) 0.675 17.362 ( 0.589 0.243 -0.223) 0.675 17.413 ( -1.720 -0.283 0.075) 1.745 17.413 ( -1.720 0.283 0.075) 1.745 17.552 ( -0.379 -0.567 0.306) 0.748 17.552 ( -0.379 0.567 0.306) 0.748 17.569 ( -1.072 -0.520 0.004) 1.192 17.569 ( -1.072 0.520 0.004) 1.192 17.725 ( 1.255 -0.296 -0.256) 1.314 17.725 ( 1.255 0.296 -0.256) 1.314 17.753 ( -0.129 -0.388 -0.023) 0.409 17.753 ( -0.129 0.388 -0.023) 0.409 27.841 ( 0.078 -0.050 0.035) 0.099 27.841 ( 0.078 0.050 0.035) 0.099 27.846 ( -0.086 -0.062 0.055) 0.119 27.846 ( -0.086 0.062 0.055) 0.119 31.269 ( 2.460 -1.116 0.047) 2.702 31.269 ( 2.460 1.116 0.047) 2.702 31.369 ( -1.548 -0.623 0.979) 1.935 31.369 ( -1.548 0.623 0.979) 1.935 31.848 ( 4.633 -0.968 -1.351) 4.922 31.848 ( 4.633 0.968 -1.351) 4.922 32.229 ( -10.263 -2.902 -0.263) 10.668 32.229 ( -10.263 2.902 -0.263) 10.668 32.648 ( 11.417 -2.752 -0.859) 11.776 32.648 ( 11.417 2.752 -0.859) 11.776 32.972 ( -3.667 -2.316 1.393) 4.555 32.972 ( -3.667 2.316 1.393) 4.555 ======================= Grid point 160 (60/60) ======================= q-point: (-0.50 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.656 ( -1.745 -4.319 1.270) 4.828 1.656 ( -0.351 -4.234 1.270) 4.434 1.656 ( 0.351 4.234 1.270) 4.434 1.656 ( 1.745 4.319 1.270) 4.828 1.873 ( -1.339 -2.441 -0.748) 2.883 1.873 ( 0.549 -2.364 -0.748) 2.540 1.873 ( -0.549 2.364 -0.748) 2.540 1.873 ( 1.339 2.441 -0.748) 2.883 1.967 ( -2.496 -1.842 -1.925) 3.650 1.967 ( 0.041 -1.355 -1.925) 2.354 1.967 ( -0.041 1.355 -1.925) 2.354 1.967 ( 2.496 1.842 -1.925) 3.650 2.150 ( -2.459 -1.412 -0.398) 2.863 2.150 ( -2.203 -1.303 -0.397) 2.590 2.150 ( 2.203 1.303 -0.397) 2.590 2.150 ( 2.459 1.412 -0.398) 2.863 2.398 ( -1.660 -3.197 0.316) 3.616 2.398 ( 0.752 -3.111 0.316) 3.216 2.398 ( -0.752 3.111 0.316) 3.216 2.398 ( 1.660 3.197 0.316) 3.616 2.780 ( -1.120 -5.309 -0.685) 5.469 2.780 ( 0.971 -5.301 -0.685) 5.433 2.780 ( -0.971 5.301 -0.685) 5.433 2.780 ( 1.120 5.309 -0.685) 5.469 3.011 ( -2.864 -3.489 0.111) 4.515 3.011 ( 2.390 -3.398 0.111) 4.156 3.011 ( -2.390 3.398 0.111) 4.156 3.011 ( 2.864 3.489 0.111) 4.515 3.262 ( -1.263 -3.330 -0.215) 3.568 3.262 ( 0.891 -3.300 -0.215) 3.424 3.262 ( -0.891 3.300 -0.215) 3.424 3.262 ( 1.263 3.330 -0.215) 3.568 3.376 ( -1.583 -3.625 1.882) 4.381 3.376 ( 0.031 -3.538 1.882) 4.007 3.376 ( -0.031 3.538 1.882) 4.007 3.376 ( 1.583 3.625 1.882) 4.381 3.572 ( -2.201 -0.832 -0.097) 2.355 3.572 ( -1.847 -0.578 -0.097) 1.938 3.572 ( 1.847 0.578 -0.097) 1.938 3.572 ( 2.201 0.832 -0.097) 2.355 4.060 ( -1.586 -1.637 2.218) 3.181 4.060 ( 0.897 -1.501 2.218) 2.824 4.060 ( -0.897 1.501 2.218) 2.824 4.060 ( 1.586 1.637 2.218) 3.181 4.117 ( -3.295 -2.974 -2.613) 5.150 4.117 ( 2.367 -2.744 -2.613) 4.468 4.117 ( -2.367 2.744 -2.613) 4.468 4.117 ( 3.295 2.974 -2.613) 5.150 12.696 ( -0.720 -0.726 0.014) 1.022 12.696 ( -0.160 -0.635 0.014) 0.655 12.696 ( 0.160 0.635 0.014) 0.655 12.696 ( 0.720 0.726 0.014) 1.022 12.976 ( -0.046 -0.215 0.060) 0.228 12.976 ( 0.003 -0.213 0.060) 0.222 12.976 ( -0.003 0.213 0.060) 0.222 12.976 ( 0.046 0.215 0.060) 0.228 17.381 ( -0.442 -1.842 -0.095) 1.897 17.381 ( -0.269 -1.834 -0.095) 1.856 17.381 ( 0.269 1.834 -0.095) 1.856 17.381 ( 0.442 1.842 -0.095) 1.897 17.552 ( -0.242 -0.808 0.251) 0.879 17.552 ( 0.065 -0.799 0.251) 0.840 17.552 ( -0.065 0.799 0.251) 0.840 17.552 ( 0.242 0.808 0.251) 0.879 17.746 ( -0.255 -1.551 -0.221) 1.587 17.746 ( 0.004 -1.545 -0.221) 1.561 17.746 ( -0.004 1.545 -0.221) 1.561 17.746 ( 0.255 1.551 -0.221) 1.587 27.843 ( -0.096 -0.090 0.040) 0.137 27.843 ( -0.003 -0.076 0.040) 0.086 27.843 ( 0.003 0.076 0.040) 0.086 27.843 ( 0.096 0.090 0.040) 0.137 31.324 ( -2.248 -1.174 0.781) 2.654 31.324 ( -1.098 -0.646 0.781) 1.494 31.324 ( 1.098 0.646 0.781) 1.494 31.324 ( 2.248 1.174 0.781) 2.654 32.006 ( -7.511 -4.922 -1.690) 9.138 32.006 ( -4.722 -3.961 -1.690) 6.391 32.006 ( 4.722 3.961 -1.690) 6.391 32.006 ( 7.511 4.922 -1.690) 9.138 32.855 ( -6.447 -3.952 0.891) 7.614 32.855 ( -2.895 -2.706 0.891) 4.062 32.855 ( 2.895 2.706 0.891) 4.062 32.855 ( 6.447 3.952 0.891) 7.614 =================== 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 3/20160 10.0 86.343 72.652 60.201 0.000 0.000 -0.000 3/20160 20.0 11.379 10.891 8.137 0.000 0.000 -0.000 3/20160 30.0 4.617 4.537 3.246 0.000 0.000 0.000 3/20160 40.0 2.790 2.808 1.952 0.000 0.000 0.000 3/20160 50.0 2.014 2.070 1.411 0.000 0.000 0.000 3/20160 60.0 1.591 1.664 1.119 0.000 0.000 0.000 3/20160 70.0 1.324 1.403 0.936 0.000 0.000 0.000 3/20160 80.0 1.138 1.220 0.808 0.000 0.000 0.000 3/20160 90.0 1.001 1.083 0.713 0.000 0.000 0.000 3/20160 100.0 0.896 0.977 0.640 0.000 0.000 0.000 3/20160 110.0 0.811 0.892 0.581 0.000 0.000 0.000 3/20160 120.0 0.743 0.823 0.533 0.000 0.000 0.000 3/20160 130.0 0.686 0.766 0.492 0.000 0.000 0.000 3/20160 140.0 0.637 0.719 0.458 0.000 0.000 0.000 3/20160 150.0 0.596 0.678 0.429 0.000 0.000 0.000 3/20160 160.0 0.561 0.643 0.403 0.000 0.000 0.000 3/20160 170.0 0.530 0.612 0.381 0.000 0.000 0.000 3/20160 180.0 0.503 0.586 0.361 0.000 0.000 0.000 3/20160 190.0 0.480 0.562 0.344 0.000 0.000 0.000 3/20160 200.0 0.459 0.542 0.329 0.000 0.000 0.000 3/20160 210.0 0.440 0.523 0.315 0.000 0.000 0.000 3/20160 220.0 0.423 0.507 0.303 0.000 0.000 0.000 3/20160 230.0 0.408 0.492 0.292 0.000 0.000 0.000 3/20160 240.0 0.395 0.479 0.281 0.000 0.000 0.000 3/20160 250.0 0.382 0.467 0.272 0.000 0.000 0.000 3/20160 260.0 0.371 0.455 0.264 0.000 0.000 0.000 3/20160 270.0 0.361 0.445 0.256 0.000 0.000 0.000 3/20160 280.0 0.352 0.436 0.250 0.000 0.000 0.000 3/20160 290.0 0.343 0.427 0.243 0.000 0.000 0.000 3/20160 300.0 0.336 0.419 0.237 0.000 0.000 0.000 3/20160 310.0 0.328 0.412 0.232 0.000 0.000 0.000 3/20160 320.0 0.322 0.405 0.227 0.000 0.000 0.000 3/20160 330.0 0.315 0.399 0.222 0.000 0.000 0.000 3/20160 340.0 0.309 0.393 0.218 0.000 0.000 0.000 3/20160 350.0 0.304 0.387 0.213 0.000 0.000 0.000 3/20160 360.0 0.299 0.381 0.209 0.000 0.000 0.000 3/20160 370.0 0.294 0.376 0.206 0.000 0.000 0.000 3/20160 380.0 0.289 0.371 0.202 0.000 0.000 0.000 3/20160 390.0 0.285 0.367 0.199 0.000 0.000 0.000 3/20160 400.0 0.281 0.362 0.196 0.000 0.000 0.000 3/20160 410.0 0.277 0.358 0.193 0.000 0.000 0.000 3/20160 420.0 0.273 0.354 0.190 0.000 0.000 0.000 3/20160 430.0 0.269 0.350 0.187 0.000 0.000 0.000 3/20160 440.0 0.266 0.346 0.185 0.000 0.000 0.000 3/20160 450.0 0.262 0.342 0.182 0.000 0.000 0.000 3/20160 460.0 0.259 0.338 0.180 0.000 0.000 0.000 3/20160 470.0 0.256 0.335 0.177 0.000 0.000 0.000 3/20160 480.0 0.253 0.331 0.175 0.000 0.000 0.000 3/20160 490.0 0.250 0.328 0.173 0.000 0.000 0.000 3/20160 500.0 0.247 0.325 0.171 0.000 0.000 0.000 3/20160 510.0 0.244 0.322 0.169 0.000 0.000 0.000 3/20160 520.0 0.242 0.319 0.167 0.000 0.000 0.000 3/20160 530.0 0.239 0.315 0.165 0.000 0.000 0.000 3/20160 540.0 0.236 0.312 0.163 0.000 0.000 0.000 3/20160 550.0 0.234 0.310 0.161 0.000 0.000 0.000 3/20160 560.0 0.231 0.307 0.159 0.000 0.000 0.000 3/20160 570.0 0.229 0.304 0.157 0.000 0.000 0.000 3/20160 580.0 0.227 0.301 0.156 0.000 0.000 0.000 3/20160 590.0 0.224 0.299 0.154 0.000 0.000 0.000 3/20160 600.0 0.222 0.296 0.152 0.000 0.000 0.000 3/20160 610.0 0.220 0.293 0.151 0.000 0.000 0.000 3/20160 620.0 0.218 0.291 0.149 0.000 0.000 0.000 3/20160 630.0 0.216 0.288 0.148 0.000 0.000 0.000 3/20160 640.0 0.214 0.286 0.146 0.000 0.000 0.000 3/20160 650.0 0.212 0.283 0.145 0.000 0.000 0.000 3/20160 660.0 0.210 0.281 0.143 0.000 0.000 0.000 3/20160 670.0 0.208 0.279 0.142 0.000 0.000 -0.000 3/20160 680.0 0.206 0.276 0.140 0.000 0.000 -0.000 3/20160 690.0 0.204 0.274 0.139 0.000 0.000 -0.000 3/20160 700.0 0.202 0.272 0.138 0.000 0.000 -0.000 3/20160 710.0 0.200 0.270 0.137 0.000 0.000 -0.000 3/20160 720.0 0.199 0.268 0.135 0.000 0.000 -0.000 3/20160 730.0 0.197 0.265 0.134 0.000 0.000 -0.000 3/20160 740.0 0.195 0.263 0.133 0.000 0.000 -0.000 3/20160 750.0 0.194 0.261 0.132 0.000 0.000 -0.000 3/20160 760.0 0.192 0.259 0.130 0.000 0.000 -0.000 3/20160 770.0 0.190 0.257 0.129 0.000 0.000 -0.000 3/20160 780.0 0.189 0.255 0.128 0.000 0.000 -0.000 3/20160 790.0 0.187 0.253 0.127 0.000 0.000 -0.000 3/20160 800.0 0.186 0.252 0.126 0.000 0.000 -0.000 3/20160 810.0 0.184 0.250 0.125 0.000 0.000 -0.000 3/20160 820.0 0.183 0.248 0.124 0.000 0.000 -0.000 3/20160 830.0 0.181 0.246 0.123 0.000 0.000 -0.000 3/20160 840.0 0.180 0.244 0.122 0.000 0.000 -0.000 3/20160 850.0 0.178 0.242 0.121 0.000 0.000 -0.000 3/20160 860.0 0.177 0.241 0.120 0.000 0.000 -0.000 3/20160 870.0 0.176 0.239 0.119 0.000 0.000 -0.000 3/20160 880.0 0.174 0.237 0.118 0.000 0.000 -0.000 3/20160 890.0 0.173 0.236 0.117 0.000 0.000 -0.000 3/20160 900.0 0.172 0.234 0.116 0.000 0.000 -0.000 3/20160 910.0 0.170 0.232 0.115 0.000 0.000 -0.000 3/20160 920.0 0.169 0.231 0.114 0.000 0.000 -0.000 3/20160 930.0 0.168 0.229 0.113 0.000 0.000 -0.000 3/20160 940.0 0.167 0.228 0.112 0.000 0.000 -0.000 3/20160 950.0 0.165 0.226 0.111 0.000 0.000 -0.000 3/20160 960.0 0.164 0.225 0.111 0.000 0.000 -0.000 3/20160 970.0 0.163 0.223 0.110 0.000 0.000 -0.000 3/20160 980.0 0.162 0.222 0.109 0.000 0.000 -0.000 3/20160 990.0 0.161 0.220 0.108 0.000 0.000 -0.000 3/20160 1000.0 0.160 0.219 0.107 0.000 0.000 -0.000 3/20160 Thermal conductivity related properties were written into "kappa-m685.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:36:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|