----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 20:33:34]------------------------- 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: [1 1 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Ccce (68) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.093353275000000 -13.907064440000001 0.000000000000000 b 4.093353275000000 13.907064440000001 0.000000000000000 c 0.000000000000000 0.000000000000000 8.158868000000000 Atomic positions (fractional): *1 K 0.10546345079834 0.89453654920166 0.00000000000000 39.098 2 K 0.89453654920166 0.10546345079834 0.00000000000000 39.098 3 K 0.39453654920166 0.60546345079834 0.50000000000000 39.098 4 K 0.60546345079834 0.39453654920166 0.50000000000000 39.098 *5 K 0.76596968405056 0.23403031594944 0.00000000000000 39.098 6 K 0.23403031594944 0.76596968405056 0.00000000000000 39.098 7 K 0.73403031594944 0.26596968405056 0.50000000000000 39.098 8 K 0.26596968405056 0.73403031594944 0.50000000000000 39.098 *9 Se 0.77333399357381 0.89545038141422 0.66546699381519 78.960 10 Se 0.89545038141422 0.77333399357381 0.33453300618481 78.960 11 Se 0.27333399357381 0.39545038141423 0.83453300618481 78.960 12 Se 0.10454961858577 0.22666600642619 0.33453300618481 78.960 13 Se 0.39545038141423 0.27333399357381 0.16546699381519 78.960 14 Se 0.60454961858578 0.72666600642619 0.16546699381519 78.960 *15 Se 0.98794235395218 0.64237294936146 0.68510154704392 78.960 16 Se 0.01205764604782 0.35762705063854 0.68510154704392 78.960 17 Se 0.64237294936146 0.98794235395218 0.31489845295608 78.960 18 Se 0.35762705063854 0.01205764604782 0.31489845295608 78.960 19 Se 0.51205764604782 0.85762705063854 0.81489845295608 78.960 20 Se 0.48794235395218 0.14237294936146 0.81489845295608 78.960 21 Se 0.85762705063854 0.51205764604782 0.18510154704392 78.960 22 Se 0.14237294936147 0.48794235395218 0.18510154704392 78.960 23 Se 0.72666600642619 0.60454961858578 0.83453300618481 78.960 24 Se 0.22666600642619 0.10454961858578 0.66546699381519 78.960 *25 Sn 0.62612959480565 0.37387040519435 0.00000000000000 118.710 26 Sn 0.37387040519435 0.62612959480565 0.00000000000000 118.710 27 Sn 0.87387040519435 0.12612959480565 0.50000000000000 118.710 28 Sn 0.12612959480565 0.87387040519435 0.50000000000000 118.710 *29 Sn 0.50000000000000 0.50000000000000 0.00000000000000 118.710 30 Sn 0.00000000000000 0.00000000000000 0.50000000000000 118.710 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.186706550000000 0.000000000000000 0.000000000000000 b 0.000000000000000 27.814128880000002 0.000000000000000 c 0.000000000000000 0.000000000000000 8.158868000000000 Atomic positions (fractional): *1 K 0.50000000000000 0.39453654920166 0.00000000000000 39.098 > 1 2 K 0.00000000000000 0.10546345079834 0.00000000000000 39.098 > 2 3 K 0.50000000000000 0.10546345079834 0.50000000000000 39.098 > 3 4 K 0.00000000000000 0.39453654920166 0.50000000000000 39.098 > 4 *5 K 0.00000000000000 0.23403031594944 0.00000000000000 39.098 > 5 6 K 0.50000000000000 0.26596968405056 0.00000000000000 39.098 > 6 7 K 0.00000000000000 0.26596968405056 0.50000000000000 39.098 > 7 8 K 0.50000000000000 0.23403031594944 0.50000000000000 39.098 > 8 9 K 0.00000000000000 0.89453654920166 0.00000000000000 39.098 > 1 10 K 0.50000000000000 0.60546345079834 0.00000000000000 39.098 > 2 11 K 0.00000000000000 0.60546345079834 0.50000000000000 39.098 > 3 12 K 0.50000000000000 0.89453654920166 0.50000000000000 39.098 > 4 13 K 0.50000000000000 0.73403031594944 0.00000000000000 39.098 > 5 14 K 0.00000000000000 0.76596968405056 0.00000000000000 39.098 > 6 15 K 0.50000000000000 0.76596968405056 0.50000000000000 39.098 > 7 16 K 0.00000000000000 0.73403031594944 0.50000000000000 39.098 > 8 *17 Se 0.83439218749402 0.06105819392021 0.66546699381519 78.960 > 9 18 Se 0.33439218749402 0.43894180607979 0.33453300618481 78.960 > 10 19 Se 0.33439218749402 0.06105819392021 0.83453300618481 78.960 > 11 20 Se 0.16560781250598 0.06105819392021 0.33453300618481 78.960 > 12 21 Se 0.83439218749402 0.43894180607979 0.16546699381519 78.960 > 13 22 Se 0.66560781250598 0.06105819392021 0.16546699381519 78.960 > 14 *23 Se 0.31515765165682 0.32721529770464 0.68510154704392 78.960 > 15 24 Se 0.18484234834318 0.17278470229536 0.68510154704392 78.960 > 16 25 Se 0.81515765165682 0.17278470229536 0.31489845295608 78.960 > 17 26 Se 0.68484234834318 0.32721529770464 0.31489845295608 78.960 > 18 27 Se 0.68484234834318 0.17278470229536 0.81489845295608 78.960 > 19 28 Se 0.81515765165682 0.32721529770464 0.81489845295608 78.960 > 20 29 Se 0.18484234834318 0.32721529770464 0.18510154704392 78.960 > 21 30 Se 0.31515765165682 0.17278470229536 0.18510154704392 78.960 > 22 31 Se 0.16560781250598 0.43894180607979 0.83453300618481 78.960 > 23 32 Se 0.66560781250598 0.43894180607979 0.66546699381519 78.960 > 24 33 Se 0.33439218749402 0.56105819392021 0.66546699381519 78.960 > 9 34 Se 0.83439218749402 0.93894180607979 0.33453300618481 78.960 > 10 35 Se 0.83439218749402 0.56105819392021 0.83453300618481 78.960 > 11 36 Se 0.66560781250598 0.56105819392021 0.33453300618481 78.960 > 12 37 Se 0.33439218749402 0.93894180607979 0.16546699381519 78.960 > 13 38 Se 0.16560781250598 0.56105819392021 0.16546699381519 78.960 > 14 39 Se 0.81515765165682 0.82721529770464 0.68510154704392 78.960 > 15 40 Se 0.68484234834318 0.67278470229536 0.68510154704392 78.960 > 16 41 Se 0.31515765165682 0.67278470229536 0.31489845295608 78.960 > 17 42 Se 0.18484234834318 0.82721529770464 0.31489845295608 78.960 > 18 43 Se 0.18484234834318 0.67278470229536 0.81489845295608 78.960 > 19 44 Se 0.31515765165682 0.82721529770464 0.81489845295608 78.960 > 20 45 Se 0.68484234834318 0.82721529770464 0.18510154704392 78.960 > 21 46 Se 0.81515765165682 0.67278470229536 0.18510154704392 78.960 > 22 47 Se 0.66560781250598 0.93894180607979 0.83453300618481 78.960 > 23 48 Se 0.16560781250598 0.93894180607979 0.66546699381519 78.960 > 24 *49 Sn 0.00000000000000 0.37387040519435 0.00000000000000 118.710 > 25 50 Sn 0.50000000000000 0.12612959480565 0.00000000000000 118.710 > 26 51 Sn 0.00000000000000 0.12612959480565 0.50000000000000 118.710 > 27 52 Sn 0.50000000000000 0.37387040519435 0.50000000000000 118.710 > 28 *53 Sn 0.50000000000000 0.00000000000000 0.00000000000000 118.710 > 29 54 Sn 0.00000000000000 0.00000000000000 0.50000000000000 118.710 > 30 55 Sn 0.50000000000000 0.87387040519435 0.00000000000000 118.710 > 25 56 Sn 0.00000000000000 0.62612959480565 0.00000000000000 118.710 > 26 57 Sn 0.50000000000000 0.62612959480565 0.50000000000000 118.710 > 27 58 Sn 0.00000000000000 0.87387040519435 0.50000000000000 118.710 > 28 59 Sn 0.00000000000000 0.50000000000000 0.00000000000000 118.710 > 29 60 Sn 0.50000000000000 0.50000000000000 0.50000000000000 118.710 > 30 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.186706550000000 0.000000000000000 0.000000000000000 b 0.000000000000000 27.814128880000002 0.000000000000000 c 0.000000000000000 0.000000000000000 16.317736000000000 Atomic positions (fractional): *1 K 0.50000000000000 0.39453654920166 0.00000000000000 39.098 > 1 2 K 0.50000000000000 0.39453654920166 0.50000000000000 39.098 > 1 3 K 0.00000000000000 0.10546345079834 0.00000000000000 39.098 > 2 4 K 0.00000000000000 0.10546345079834 0.50000000000000 39.098 > 2 5 K 0.50000000000000 0.10546345079834 0.25000000000000 39.098 > 3 6 K 0.50000000000000 0.10546345079834 0.75000000000000 39.098 > 3 7 K 0.00000000000000 0.39453654920166 0.25000000000000 39.098 > 4 8 K 0.00000000000000 0.39453654920166 0.75000000000000 39.098 > 4 *9 K 0.00000000000000 0.23403031594944 0.00000000000000 39.098 > 5 10 K 0.00000000000000 0.23403031594944 0.50000000000000 39.098 > 5 11 K 0.50000000000000 0.26596968405056 0.00000000000000 39.098 > 6 12 K 0.50000000000000 0.26596968405056 0.50000000000000 39.098 > 6 13 K 0.00000000000000 0.26596968405056 0.25000000000000 39.098 > 7 14 K 0.00000000000000 0.26596968405056 0.75000000000000 39.098 > 7 15 K 0.50000000000000 0.23403031594944 0.25000000000000 39.098 > 8 16 K 0.50000000000000 0.23403031594944 0.75000000000000 39.098 > 8 17 K 0.00000000000000 0.89453654920166 0.00000000000000 39.098 > 1 18 K 0.00000000000000 0.89453654920166 0.50000000000000 39.098 > 1 19 K 0.50000000000000 0.60546345079834 0.00000000000000 39.098 > 2 20 K 0.50000000000000 0.60546345079834 0.50000000000000 39.098 > 2 21 K 0.00000000000000 0.60546345079834 0.25000000000000 39.098 > 3 22 K 0.00000000000000 0.60546345079834 0.75000000000000 39.098 > 3 23 K 0.50000000000000 0.89453654920166 0.25000000000000 39.098 > 4 24 K 0.50000000000000 0.89453654920166 0.75000000000000 39.098 > 4 25 K 0.50000000000000 0.73403031594944 0.00000000000000 39.098 > 5 26 K 0.50000000000000 0.73403031594944 0.50000000000000 39.098 > 5 27 K 0.00000000000000 0.76596968405056 0.00000000000000 39.098 > 6 28 K 0.00000000000000 0.76596968405056 0.50000000000000 39.098 > 6 29 K 0.50000000000000 0.76596968405056 0.25000000000000 39.098 > 7 30 K 0.50000000000000 0.76596968405056 0.75000000000000 39.098 > 7 31 K 0.00000000000000 0.73403031594944 0.25000000000000 39.098 > 8 32 K 0.00000000000000 0.73403031594944 0.75000000000000 39.098 > 8 *33 Se 0.83439218749402 0.06105819392021 0.33273349690760 78.960 > 9 34 Se 0.83439218749402 0.06105819392021 0.83273349690760 78.960 > 9 35 Se 0.33439218749402 0.43894180607979 0.16726650309240 78.960 > 10 36 Se 0.33439218749402 0.43894180607979 0.66726650309240 78.960 > 10 37 Se 0.33439218749402 0.06105819392021 0.41726650309240 78.960 > 11 38 Se 0.33439218749402 0.06105819392021 0.91726650309240 78.960 > 11 39 Se 0.16560781250598 0.06105819392021 0.16726650309240 78.960 > 12 40 Se 0.16560781250598 0.06105819392021 0.66726650309240 78.960 > 12 41 Se 0.83439218749402 0.43894180607979 0.08273349690760 78.960 > 13 42 Se 0.83439218749402 0.43894180607979 0.58273349690760 78.960 > 13 43 Se 0.66560781250598 0.06105819392021 0.08273349690760 78.960 > 14 44 Se 0.66560781250598 0.06105819392021 0.58273349690760 78.960 > 14 *45 Se 0.31515765165682 0.32721529770464 0.34255077352196 78.960 > 15 46 Se 0.31515765165682 0.32721529770464 0.84255077352196 78.960 > 15 47 Se 0.18484234834318 0.17278470229536 0.34255077352196 78.960 > 16 48 Se 0.18484234834318 0.17278470229536 0.84255077352196 78.960 > 16 49 Se 0.81515765165682 0.17278470229536 0.15744922647804 78.960 > 17 50 Se 0.81515765165682 0.17278470229536 0.65744922647804 78.960 > 17 51 Se 0.68484234834318 0.32721529770464 0.15744922647804 78.960 > 18 52 Se 0.68484234834318 0.32721529770464 0.65744922647804 78.960 > 18 53 Se 0.68484234834318 0.17278470229536 0.40744922647804 78.960 > 19 54 Se 0.68484234834318 0.17278470229536 0.90744922647804 78.960 > 19 55 Se 0.81515765165682 0.32721529770464 0.40744922647804 78.960 > 20 56 Se 0.81515765165682 0.32721529770464 0.90744922647804 78.960 > 20 57 Se 0.18484234834318 0.32721529770464 0.09255077352196 78.960 > 21 58 Se 0.18484234834318 0.32721529770464 0.59255077352196 78.960 > 21 59 Se 0.31515765165682 0.17278470229536 0.09255077352196 78.960 > 22 60 Se 0.31515765165682 0.17278470229536 0.59255077352196 78.960 > 22 61 Se 0.16560781250598 0.43894180607979 0.41726650309240 78.960 > 23 62 Se 0.16560781250598 0.43894180607979 0.91726650309240 78.960 > 23 63 Se 0.66560781250598 0.43894180607979 0.33273349690760 78.960 > 24 64 Se 0.66560781250598 0.43894180607979 0.83273349690760 78.960 > 24 65 Se 0.33439218749402 0.56105819392021 0.33273349690760 78.960 > 9 66 Se 0.33439218749402 0.56105819392021 0.83273349690760 78.960 > 9 67 Se 0.83439218749402 0.93894180607979 0.16726650309240 78.960 > 10 68 Se 0.83439218749402 0.93894180607979 0.66726650309240 78.960 > 10 69 Se 0.83439218749402 0.56105819392021 0.41726650309240 78.960 > 11 70 Se 0.83439218749402 0.56105819392021 0.91726650309240 78.960 > 11 71 Se 0.66560781250598 0.56105819392021 0.16726650309240 78.960 > 12 72 Se 0.66560781250598 0.56105819392021 0.66726650309240 78.960 > 12 73 Se 0.33439218749402 0.93894180607979 0.08273349690760 78.960 > 13 74 Se 0.33439218749402 0.93894180607979 0.58273349690760 78.960 > 13 75 Se 0.16560781250598 0.56105819392021 0.08273349690760 78.960 > 14 76 Se 0.16560781250598 0.56105819392021 0.58273349690760 78.960 > 14 77 Se 0.81515765165682 0.82721529770464 0.34255077352196 78.960 > 15 78 Se 0.81515765165682 0.82721529770464 0.84255077352196 78.960 > 15 79 Se 0.68484234834318 0.67278470229536 0.34255077352196 78.960 > 16 80 Se 0.68484234834318 0.67278470229536 0.84255077352196 78.960 > 16 81 Se 0.31515765165682 0.67278470229536 0.15744922647804 78.960 > 17 82 Se 0.31515765165682 0.67278470229536 0.65744922647804 78.960 > 17 83 Se 0.18484234834318 0.82721529770464 0.15744922647804 78.960 > 18 84 Se 0.18484234834318 0.82721529770464 0.65744922647804 78.960 > 18 85 Se 0.18484234834318 0.67278470229536 0.40744922647804 78.960 > 19 86 Se 0.18484234834318 0.67278470229536 0.90744922647804 78.960 > 19 87 Se 0.31515765165682 0.82721529770464 0.40744922647804 78.960 > 20 88 Se 0.31515765165682 0.82721529770464 0.90744922647804 78.960 > 20 89 Se 0.68484234834318 0.82721529770464 0.09255077352196 78.960 > 21 90 Se 0.68484234834318 0.82721529770464 0.59255077352196 78.960 > 21 91 Se 0.81515765165682 0.67278470229536 0.09255077352196 78.960 > 22 92 Se 0.81515765165682 0.67278470229536 0.59255077352196 78.960 > 22 93 Se 0.66560781250598 0.93894180607979 0.41726650309240 78.960 > 23 94 Se 0.66560781250598 0.93894180607979 0.91726650309240 78.960 > 23 95 Se 0.16560781250598 0.93894180607979 0.33273349690760 78.960 > 24 96 Se 0.16560781250598 0.93894180607979 0.83273349690760 78.960 > 24 *97 Sn 0.00000000000000 0.37387040519435 0.00000000000000 118.710 > 25 98 Sn 0.00000000000000 0.37387040519435 0.50000000000000 118.710 > 25 99 Sn 0.50000000000000 0.12612959480565 0.00000000000000 118.710 > 26 100 Sn 0.50000000000000 0.12612959480565 0.50000000000000 118.710 > 26 101 Sn 0.00000000000000 0.12612959480565 0.25000000000000 118.710 > 27 102 Sn 0.00000000000000 0.12612959480565 0.75000000000000 118.710 > 27 103 Sn 0.50000000000000 0.37387040519435 0.25000000000000 118.710 > 28 104 Sn 0.50000000000000 0.37387040519435 0.75000000000000 118.710 > 28 *105 Sn 0.50000000000000 0.00000000000000 0.00000000000000 118.710 > 29 106 Sn 0.50000000000000 0.00000000000000 0.50000000000000 118.710 > 29 107 Sn 0.00000000000000 0.00000000000000 0.25000000000000 118.710 > 30 108 Sn 0.00000000000000 0.00000000000000 0.75000000000000 118.710 > 30 109 Sn 0.50000000000000 0.87387040519435 0.00000000000000 118.710 > 25 110 Sn 0.50000000000000 0.87387040519435 0.50000000000000 118.710 > 25 111 Sn 0.00000000000000 0.62612959480565 0.00000000000000 118.710 > 26 112 Sn 0.00000000000000 0.62612959480565 0.50000000000000 118.710 > 26 113 Sn 0.50000000000000 0.62612959480565 0.25000000000000 118.710 > 27 114 Sn 0.50000000000000 0.62612959480565 0.75000000000000 118.710 > 27 115 Sn 0.00000000000000 0.87387040519435 0.25000000000000 118.710 > 28 116 Sn 0.00000000000000 0.87387040519435 0.75000000000000 118.710 > 28 117 Sn 0.00000000000000 0.50000000000000 0.00000000000000 118.710 > 29 118 Sn 0.00000000000000 0.50000000000000 0.50000000000000 118.710 > 29 119 Sn 0.50000000000000 0.50000000000000 0.25000000000000 118.710 > 30 120 Sn 0.50000000000000 0.50000000000000 0.75000000000000 118.710 > 30 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.6859112 0.0000000 0.0000000 0.0000000 6.3284885 0.0000000 0.0000000 0.0000000 5.6623236 -------------------------- Born effective charges -------------------------- 1 K 1.3941680 0.0000000 0.1421396 0.0000000 0.5745501 0.0000000 -0.1303549 0.0000000 1.3990603 2 K 1.3941680 0.0000000 -0.1421396 0.0000000 0.5745501 0.0000000 0.1303549 0.0000000 1.3990603 3 K 1.3941680 0.0000000 0.1421396 0.0000000 0.5745501 0.0000000 -0.1303549 0.0000000 1.3990603 4 K 1.3941680 0.0000000 -0.1421396 0.0000000 0.5745501 0.0000000 0.1303549 0.0000000 1.3990603 5 K 1.1139570 0.0000000 0.1304534 0.0000000 2.0859292 0.0000000 -0.1905037 0.0000000 1.1060461 6 K 1.1139570 0.0000000 -0.1304534 0.0000000 2.0859292 0.0000000 0.1905037 0.0000000 1.1060461 7 K 1.1139570 0.0000000 0.1304534 0.0000000 2.0859292 0.0000000 -0.1905037 0.0000000 1.1060461 8 K 1.1139570 0.0000000 -0.1304534 0.0000000 2.0859292 0.0000000 0.1905037 0.0000000 1.1060461 9 Se -1.2174945 -0.5054148 0.0310500 -0.2994562 -1.3298049 0.2906694 0.0365334 0.5000542 -1.2049618 10 Se -1.2174945 0.5054148 -0.0310500 0.2994562 -1.3298049 0.2906694 -0.0365334 0.5000542 -1.2049618 11 Se -1.2174945 -0.5054148 -0.0310500 -0.2994562 -1.3298049 -0.2906694 -0.0365334 -0.5000542 -1.2049618 12 Se -1.2174945 0.5054148 0.0310500 0.2994562 -1.3298049 -0.2906694 0.0365334 -0.5000542 -1.2049618 13 Se -1.2174945 0.5054148 0.0310500 0.2994562 -1.3298049 -0.2906694 0.0365334 -0.5000542 -1.2049618 14 Se -1.2174945 0.5054148 -0.0310500 0.2994562 -1.3298049 0.2906694 -0.0365334 0.5000542 -1.2049618 15 Se -1.9219972 -0.0583243 0.4608521 -0.2121969 -1.9972938 0.2695522 0.4241445 0.0563649 -1.8969674 16 Se -1.9219972 -0.0583243 -0.4608521 -0.2121969 -1.9972938 -0.2695522 -0.4241445 -0.0563649 -1.8969674 17 Se -1.9219972 0.0583243 -0.4608521 0.2121969 -1.9972938 0.2695522 -0.4241445 0.0563649 -1.8969674 18 Se -1.9219972 0.0583243 0.4608521 0.2121969 -1.9972938 -0.2695522 0.4241445 -0.0563649 -1.8969674 19 Se -1.9219972 -0.0583243 0.4608521 -0.2121969 -1.9972938 0.2695522 0.4241445 0.0563649 -1.8969674 20 Se -1.9219972 -0.0583243 -0.4608521 -0.2121969 -1.9972938 -0.2695522 -0.4241445 -0.0563649 -1.8969674 21 Se -1.9219972 0.0583243 -0.4608521 0.2121969 -1.9972938 0.2695522 -0.4241445 0.0563649 -1.8969674 22 Se -1.9219972 0.0583243 0.4608521 0.2121969 -1.9972938 -0.2695522 0.4241445 -0.0563649 -1.8969674 23 Se -1.2174945 -0.5054148 0.0310500 -0.2994562 -1.3298049 0.2906694 0.0365334 0.5000542 -1.2049618 24 Se -1.2174945 -0.5054148 -0.0310500 -0.2994562 -1.3298049 -0.2906694 -0.0365334 -0.5000542 -1.2049618 25 Sn 2.8725581 0.0000000 0.3902003 0.0000000 2.4886000 0.0000000 0.3176093 0.0000000 2.7972823 26 Sn 2.8725581 0.0000000 -0.3902003 0.0000000 2.4886000 0.0000000 -0.3176093 0.0000000 2.7972823 27 Sn 2.8725581 0.0000000 0.3902003 0.0000000 2.4886000 0.0000000 0.3176093 0.0000000 2.7972823 28 Sn 2.8725581 0.0000000 -0.3902003 0.0000000 2.4886000 0.0000000 -0.3176093 0.0000000 2.7972823 29 Sn 1.7966003 0.0000000 0.0000000 0.0000000 3.0102367 0.0000000 0.0000000 0.0000000 1.8029399 30 Sn 1.7966003 0.0000000 0.0000000 0.0000000 3.0102367 0.0000000 0.0000000 0.0000000 1.8029399 ---------------------------------------------------------------------------- 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: 360/360 Permutation basis: 19494/19494 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2186 Number of blocks in projector: 2186 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: 496 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 402 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 400 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 296 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 296 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 296 Use standard eigh solver. Tree of FC basis block matrices: - (2186, 2150), data: False |-- (296, 290), data: True |-- (296, 290), data: True |-- (296, 290), data: True |-- (400, 396), data: True |-- (402, 398), data: True |-- (496, 486), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 480 - Time: 0.701 Solver_block: 200 / 480 - Time: 0.659 Solver_block: 300 / 480 - Time: 0.656 Solver_block: 400 / 480 - Time: 0.647 Solver_block: 480 / 480 - Time: 0.547 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.288 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 360/360 Permutation basis: 19494/19494 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2186 Number of blocks in projector: 2186 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: 496 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 402 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 400 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 296 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 296 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 296 Use standard eigh solver. Tree of FC basis block matrices: - (2186, 2150), data: False |-- (296, 290), data: True |-- (296, 290), data: True |-- (296, 290), data: True |-- (400, 396), data: True |-- (402, 398), data: True |-- (496, 486), 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 20:33:59]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:33:59]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Ccce (68) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.093353275000000 -13.907064440000001 0.000000000000000 b 4.093353275000000 13.907064440000001 0.000000000000000 c 0.000000000000000 0.000000000000000 8.158868000000000 Atomic positions (fractional): 1 K 0.10546345079834 0.89453654920166 0.00000000000000 39.098 2 K 0.89453654920166 0.10546345079834 0.00000000000000 39.098 3 K 0.39453654920166 0.60546345079834 0.50000000000000 39.098 4 K 0.60546345079834 0.39453654920166 0.50000000000000 39.098 5 K 0.76596968405056 0.23403031594944 0.00000000000000 39.098 6 K 0.23403031594944 0.76596968405056 0.00000000000000 39.098 7 K 0.73403031594944 0.26596968405056 0.50000000000000 39.098 8 K 0.26596968405056 0.73403031594944 0.50000000000000 39.098 9 Se 0.77333399357381 0.89545038141422 0.66546699381519 78.960 10 Se 0.89545038141422 0.77333399357381 0.33453300618481 78.960 11 Se 0.27333399357381 0.39545038141423 0.83453300618481 78.960 12 Se 0.10454961858577 0.22666600642619 0.33453300618481 78.960 13 Se 0.39545038141423 0.27333399357381 0.16546699381519 78.960 14 Se 0.60454961858578 0.72666600642619 0.16546699381519 78.960 15 Se 0.98794235395218 0.64237294936146 0.68510154704392 78.960 16 Se 0.01205764604782 0.35762705063854 0.68510154704392 78.960 17 Se 0.64237294936146 0.98794235395218 0.31489845295608 78.960 18 Se 0.35762705063854 0.01205764604782 0.31489845295608 78.960 19 Se 0.51205764604782 0.85762705063854 0.81489845295608 78.960 20 Se 0.48794235395218 0.14237294936146 0.81489845295608 78.960 21 Se 0.85762705063854 0.51205764604782 0.18510154704392 78.960 22 Se 0.14237294936147 0.48794235395218 0.18510154704392 78.960 23 Se 0.72666600642619 0.60454961858578 0.83453300618481 78.960 24 Se 0.22666600642619 0.10454961858578 0.66546699381519 78.960 25 Sn 0.62612959480565 0.37387040519435 0.00000000000000 118.710 26 Sn 0.37387040519435 0.62612959480565 0.00000000000000 118.710 27 Sn 0.87387040519435 0.12612959480565 0.50000000000000 118.710 28 Sn 0.12612959480565 0.87387040519435 0.50000000000000 118.710 29 Sn 0.50000000000000 0.50000000000000 0.00000000000000 118.710 30 Sn 0.00000000000000 0.00000000000000 0.50000000000000 118.710 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.186706550000000 0.000000000000000 0.000000000000000 b 0.000000000000000 27.814128880000002 0.000000000000000 c 0.000000000000000 0.000000000000000 16.317736000000000 Atomic positions (fractional): 1 K 0.50000000000000 0.39453654920166 0.00000000000000 39.098 > 1 2 K 0.50000000000000 0.39453654920166 0.50000000000000 39.098 > 1 3 K 0.00000000000000 0.10546345079834 0.00000000000000 39.098 > 3 4 K 0.00000000000000 0.10546345079834 0.50000000000000 39.098 > 3 5 K 0.50000000000000 0.10546345079834 0.25000000000000 39.098 > 5 6 K 0.50000000000000 0.10546345079834 0.75000000000000 39.098 > 5 7 K 0.00000000000000 0.39453654920166 0.25000000000000 39.098 > 7 8 K 0.00000000000000 0.39453654920166 0.75000000000000 39.098 > 7 9 K 0.00000000000000 0.23403031594944 0.00000000000000 39.098 > 9 10 K 0.00000000000000 0.23403031594944 0.50000000000000 39.098 > 9 11 K 0.50000000000000 0.26596968405056 0.00000000000000 39.098 > 11 12 K 0.50000000000000 0.26596968405056 0.50000000000000 39.098 > 11 13 K 0.00000000000000 0.26596968405056 0.25000000000000 39.098 > 13 14 K 0.00000000000000 0.26596968405056 0.75000000000000 39.098 > 13 15 K 0.50000000000000 0.23403031594944 0.25000000000000 39.098 > 15 16 K 0.50000000000000 0.23403031594944 0.75000000000000 39.098 > 15 17 K 0.00000000000000 0.89453654920166 0.00000000000000 39.098 > 1 18 K 0.00000000000000 0.89453654920166 0.50000000000000 39.098 > 1 19 K 0.50000000000000 0.60546345079834 0.00000000000000 39.098 > 3 20 K 0.50000000000000 0.60546345079834 0.50000000000000 39.098 > 3 21 K 0.00000000000000 0.60546345079834 0.25000000000000 39.098 > 5 22 K 0.00000000000000 0.60546345079834 0.75000000000000 39.098 > 5 23 K 0.50000000000000 0.89453654920166 0.25000000000000 39.098 > 7 24 K 0.50000000000000 0.89453654920166 0.75000000000000 39.098 > 7 25 K 0.50000000000000 0.73403031594944 0.00000000000000 39.098 > 9 26 K 0.50000000000000 0.73403031594944 0.50000000000000 39.098 > 9 27 K 0.00000000000000 0.76596968405056 0.00000000000000 39.098 > 11 28 K 0.00000000000000 0.76596968405056 0.50000000000000 39.098 > 11 29 K 0.50000000000000 0.76596968405056 0.25000000000000 39.098 > 13 30 K 0.50000000000000 0.76596968405056 0.75000000000000 39.098 > 13 31 K 0.00000000000000 0.73403031594944 0.25000000000000 39.098 > 15 32 K 0.00000000000000 0.73403031594944 0.75000000000000 39.098 > 15 33 Se 0.83439218749402 0.06105819392021 0.33273349690760 78.960 > 33 34 Se 0.83439218749402 0.06105819392021 0.83273349690760 78.960 > 33 35 Se 0.33439218749402 0.43894180607979 0.16726650309240 78.960 > 35 36 Se 0.33439218749402 0.43894180607979 0.66726650309240 78.960 > 35 37 Se 0.33439218749402 0.06105819392021 0.41726650309240 78.960 > 37 38 Se 0.33439218749402 0.06105819392021 0.91726650309240 78.960 > 37 39 Se 0.16560781250598 0.06105819392021 0.16726650309240 78.960 > 39 40 Se 0.16560781250598 0.06105819392021 0.66726650309240 78.960 > 39 41 Se 0.83439218749402 0.43894180607979 0.08273349690760 78.960 > 41 42 Se 0.83439218749402 0.43894180607979 0.58273349690760 78.960 > 41 43 Se 0.66560781250598 0.06105819392021 0.08273349690760 78.960 > 43 44 Se 0.66560781250598 0.06105819392021 0.58273349690760 78.960 > 43 45 Se 0.31515765165682 0.32721529770464 0.34255077352196 78.960 > 45 46 Se 0.31515765165682 0.32721529770464 0.84255077352196 78.960 > 45 47 Se 0.18484234834318 0.17278470229536 0.34255077352196 78.960 > 47 48 Se 0.18484234834318 0.17278470229536 0.84255077352196 78.960 > 47 49 Se 0.81515765165682 0.17278470229536 0.15744922647804 78.960 > 49 50 Se 0.81515765165682 0.17278470229536 0.65744922647804 78.960 > 49 51 Se 0.68484234834318 0.32721529770464 0.15744922647804 78.960 > 51 52 Se 0.68484234834318 0.32721529770464 0.65744922647804 78.960 > 51 53 Se 0.68484234834318 0.17278470229536 0.40744922647804 78.960 > 53 54 Se 0.68484234834318 0.17278470229536 0.90744922647804 78.960 > 53 55 Se 0.81515765165682 0.32721529770464 0.40744922647804 78.960 > 55 56 Se 0.81515765165682 0.32721529770464 0.90744922647804 78.960 > 55 57 Se 0.18484234834318 0.32721529770464 0.09255077352196 78.960 > 57 58 Se 0.18484234834318 0.32721529770464 0.59255077352196 78.960 > 57 59 Se 0.31515765165682 0.17278470229536 0.09255077352196 78.960 > 59 60 Se 0.31515765165682 0.17278470229536 0.59255077352196 78.960 > 59 61 Se 0.16560781250598 0.43894180607979 0.41726650309240 78.960 > 61 62 Se 0.16560781250598 0.43894180607979 0.91726650309240 78.960 > 61 63 Se 0.66560781250598 0.43894180607979 0.33273349690760 78.960 > 63 64 Se 0.66560781250598 0.43894180607979 0.83273349690760 78.960 > 63 65 Se 0.33439218749402 0.56105819392021 0.33273349690760 78.960 > 33 66 Se 0.33439218749402 0.56105819392021 0.83273349690760 78.960 > 33 67 Se 0.83439218749402 0.93894180607979 0.16726650309240 78.960 > 35 68 Se 0.83439218749402 0.93894180607979 0.66726650309240 78.960 > 35 69 Se 0.83439218749402 0.56105819392021 0.41726650309240 78.960 > 37 70 Se 0.83439218749402 0.56105819392021 0.91726650309240 78.960 > 37 71 Se 0.66560781250598 0.56105819392021 0.16726650309240 78.960 > 39 72 Se 0.66560781250598 0.56105819392021 0.66726650309240 78.960 > 39 73 Se 0.33439218749402 0.93894180607979 0.08273349690760 78.960 > 41 74 Se 0.33439218749402 0.93894180607979 0.58273349690760 78.960 > 41 75 Se 0.16560781250598 0.56105819392021 0.08273349690760 78.960 > 43 76 Se 0.16560781250598 0.56105819392021 0.58273349690760 78.960 > 43 77 Se 0.81515765165682 0.82721529770464 0.34255077352196 78.960 > 45 78 Se 0.81515765165682 0.82721529770464 0.84255077352196 78.960 > 45 79 Se 0.68484234834318 0.67278470229536 0.34255077352196 78.960 > 47 80 Se 0.68484234834318 0.67278470229536 0.84255077352196 78.960 > 47 81 Se 0.31515765165682 0.67278470229536 0.15744922647804 78.960 > 49 82 Se 0.31515765165682 0.67278470229536 0.65744922647804 78.960 > 49 83 Se 0.18484234834318 0.82721529770464 0.15744922647804 78.960 > 51 84 Se 0.18484234834318 0.82721529770464 0.65744922647804 78.960 > 51 85 Se 0.18484234834318 0.67278470229536 0.40744922647804 78.960 > 53 86 Se 0.18484234834318 0.67278470229536 0.90744922647804 78.960 > 53 87 Se 0.31515765165682 0.82721529770464 0.40744922647804 78.960 > 55 88 Se 0.31515765165682 0.82721529770464 0.90744922647804 78.960 > 55 89 Se 0.68484234834318 0.82721529770464 0.09255077352196 78.960 > 57 90 Se 0.68484234834318 0.82721529770464 0.59255077352196 78.960 > 57 91 Se 0.81515765165682 0.67278470229536 0.09255077352196 78.960 > 59 92 Se 0.81515765165682 0.67278470229536 0.59255077352196 78.960 > 59 93 Se 0.66560781250598 0.93894180607979 0.41726650309240 78.960 > 61 94 Se 0.66560781250598 0.93894180607979 0.91726650309240 78.960 > 61 95 Se 0.16560781250598 0.93894180607979 0.33273349690760 78.960 > 63 96 Se 0.16560781250598 0.93894180607979 0.83273349690760 78.960 > 63 97 Sn 0.00000000000000 0.37387040519435 0.00000000000000 118.710 > 97 98 Sn 0.00000000000000 0.37387040519435 0.50000000000000 118.710 > 97 99 Sn 0.50000000000000 0.12612959480565 0.00000000000000 118.710 > 99 100 Sn 0.50000000000000 0.12612959480565 0.50000000000000 118.710 > 99 101 Sn 0.00000000000000 0.12612959480565 0.25000000000000 118.710 > 101 102 Sn 0.00000000000000 0.12612959480565 0.75000000000000 118.710 > 101 103 Sn 0.50000000000000 0.37387040519435 0.25000000000000 118.710 > 103 104 Sn 0.50000000000000 0.37387040519435 0.75000000000000 118.710 > 103 105 Sn 0.50000000000000 0.00000000000000 0.00000000000000 118.710 > 105 106 Sn 0.50000000000000 0.00000000000000 0.50000000000000 118.710 > 105 107 Sn 0.00000000000000 0.00000000000000 0.25000000000000 118.710 > 107 108 Sn 0.00000000000000 0.00000000000000 0.75000000000000 118.710 > 107 109 Sn 0.50000000000000 0.87387040519435 0.00000000000000 118.710 > 97 110 Sn 0.50000000000000 0.87387040519435 0.50000000000000 118.710 > 97 111 Sn 0.00000000000000 0.62612959480565 0.00000000000000 118.710 > 99 112 Sn 0.00000000000000 0.62612959480565 0.50000000000000 118.710 > 99 113 Sn 0.50000000000000 0.62612959480565 0.25000000000000 118.710 > 101 114 Sn 0.50000000000000 0.62612959480565 0.75000000000000 118.710 > 101 115 Sn 0.00000000000000 0.87387040519435 0.25000000000000 118.710 > 103 116 Sn 0.00000000000000 0.87387040519435 0.75000000000000 118.710 > 103 117 Sn 0.00000000000000 0.50000000000000 0.00000000000000 118.710 > 105 118 Sn 0.00000000000000 0.50000000000000 0.50000000000000 118.710 > 105 119 Sn 0.50000000000000 0.50000000000000 0.25000000000000 118.710 > 107 120 Sn 0.50000000000000 0.50000000000000 0.75000000000000 118.710 > 107 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.6859112 0.0000000 0.0000000 0.0000000 6.3284885 0.0000000 0.0000000 0.0000000 5.6623236 -------------------------- Born effective charges -------------------------- 1 K 1.3941680 0.0000000 0.1421396 0.0000000 0.5745501 0.0000000 -0.1303549 0.0000000 1.3990603 2 K 1.3941680 0.0000000 -0.1421396 0.0000000 0.5745501 0.0000000 0.1303549 0.0000000 1.3990603 3 K 1.3941680 0.0000000 0.1421396 0.0000000 0.5745501 0.0000000 -0.1303549 0.0000000 1.3990603 4 K 1.3941680 0.0000000 -0.1421396 0.0000000 0.5745501 0.0000000 0.1303549 0.0000000 1.3990603 5 K 1.1139570 0.0000000 0.1304534 0.0000000 2.0859292 0.0000000 -0.1905037 0.0000000 1.1060461 6 K 1.1139570 0.0000000 -0.1304534 0.0000000 2.0859292 0.0000000 0.1905037 0.0000000 1.1060461 7 K 1.1139570 0.0000000 0.1304534 0.0000000 2.0859292 0.0000000 -0.1905037 0.0000000 1.1060461 8 K 1.1139570 0.0000000 -0.1304534 0.0000000 2.0859292 0.0000000 0.1905037 0.0000000 1.1060461 9 Se -1.2174945 -0.5054148 0.0310500 -0.2994562 -1.3298049 0.2906694 0.0365334 0.5000542 -1.2049618 10 Se -1.2174945 0.5054148 -0.0310500 0.2994562 -1.3298049 0.2906694 -0.0365334 0.5000542 -1.2049618 11 Se -1.2174945 -0.5054148 -0.0310500 -0.2994562 -1.3298049 -0.2906694 -0.0365334 -0.5000542 -1.2049618 12 Se -1.2174945 0.5054148 0.0310500 0.2994562 -1.3298049 -0.2906694 0.0365334 -0.5000542 -1.2049618 13 Se -1.2174945 0.5054148 0.0310500 0.2994562 -1.3298049 -0.2906694 0.0365334 -0.5000542 -1.2049618 14 Se -1.2174945 0.5054148 -0.0310500 0.2994562 -1.3298049 0.2906694 -0.0365334 0.5000542 -1.2049618 15 Se -1.9219972 -0.0583243 0.4608521 -0.2121969 -1.9972938 0.2695522 0.4241445 0.0563649 -1.8969674 16 Se -1.9219972 -0.0583243 -0.4608521 -0.2121969 -1.9972938 -0.2695522 -0.4241445 -0.0563649 -1.8969674 17 Se -1.9219972 0.0583243 -0.4608521 0.2121969 -1.9972938 0.2695522 -0.4241445 0.0563649 -1.8969674 18 Se -1.9219972 0.0583243 0.4608521 0.2121969 -1.9972938 -0.2695522 0.4241445 -0.0563649 -1.8969674 19 Se -1.9219972 -0.0583243 0.4608521 -0.2121969 -1.9972938 0.2695522 0.4241445 0.0563649 -1.8969674 20 Se -1.9219972 -0.0583243 -0.4608521 -0.2121969 -1.9972938 -0.2695522 -0.4241445 -0.0563649 -1.8969674 21 Se -1.9219972 0.0583243 -0.4608521 0.2121969 -1.9972938 0.2695522 -0.4241445 0.0563649 -1.8969674 22 Se -1.9219972 0.0583243 0.4608521 0.2121969 -1.9972938 -0.2695522 0.4241445 -0.0563649 -1.8969674 23 Se -1.2174945 -0.5054148 0.0310500 -0.2994562 -1.3298049 0.2906694 0.0365334 0.5000542 -1.2049618 24 Se -1.2174945 -0.5054148 -0.0310500 -0.2994562 -1.3298049 -0.2906694 -0.0365334 -0.5000542 -1.2049618 25 Sn 2.8725581 0.0000000 0.3902003 0.0000000 2.4886000 0.0000000 0.3176093 0.0000000 2.7972823 26 Sn 2.8725581 0.0000000 -0.3902003 0.0000000 2.4886000 0.0000000 -0.3176093 0.0000000 2.7972823 27 Sn 2.8725581 0.0000000 0.3902003 0.0000000 2.4886000 0.0000000 0.3176093 0.0000000 2.7972823 28 Sn 2.8725581 0.0000000 -0.3902003 0.0000000 2.4886000 0.0000000 -0.3176093 0.0000000 2.7972823 29 Sn 1.7966003 0.0000000 0.0000000 0.0000000 3.0102367 0.0000000 0.0000000 0.0000000 1.8029399 30 Sn 1.7966003 0.0000000 0.0000000 0.0000000 3.0102367 0.0000000 0.0000000 0.0000000 1.8029399 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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[ 45, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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] Computing fc3[ 105, 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: -0.00000003 (yyy) -0.00000003 (yyy) -0.00000003 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zx) -0.00000000 (zx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 20:34:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:34:27]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Ccce (68) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.093353275000000 -13.907064440000001 0.000000000000000 b 4.093353275000000 13.907064440000001 0.000000000000000 c 0.000000000000000 0.000000000000000 8.158868000000000 Atomic positions (fractional): 1 K 0.10546345079834 0.89453654920166 0.00000000000000 39.098 2 K 0.89453654920166 0.10546345079834 0.00000000000000 39.098 3 K 0.39453654920166 0.60546345079834 0.50000000000000 39.098 4 K 0.60546345079834 0.39453654920166 0.50000000000000 39.098 5 K 0.76596968405056 0.23403031594944 0.00000000000000 39.098 6 K 0.23403031594944 0.76596968405056 0.00000000000000 39.098 7 K 0.73403031594944 0.26596968405056 0.50000000000000 39.098 8 K 0.26596968405056 0.73403031594944 0.50000000000000 39.098 9 Se 0.77333399357381 0.89545038141422 0.66546699381519 78.960 10 Se 0.89545038141422 0.77333399357381 0.33453300618481 78.960 11 Se 0.27333399357381 0.39545038141423 0.83453300618481 78.960 12 Se 0.10454961858577 0.22666600642619 0.33453300618481 78.960 13 Se 0.39545038141423 0.27333399357381 0.16546699381519 78.960 14 Se 0.60454961858578 0.72666600642619 0.16546699381519 78.960 15 Se 0.98794235395218 0.64237294936146 0.68510154704392 78.960 16 Se 0.01205764604782 0.35762705063854 0.68510154704392 78.960 17 Se 0.64237294936146 0.98794235395218 0.31489845295608 78.960 18 Se 0.35762705063854 0.01205764604782 0.31489845295608 78.960 19 Se 0.51205764604782 0.85762705063854 0.81489845295608 78.960 20 Se 0.48794235395218 0.14237294936146 0.81489845295608 78.960 21 Se 0.85762705063854 0.51205764604782 0.18510154704392 78.960 22 Se 0.14237294936147 0.48794235395218 0.18510154704392 78.960 23 Se 0.72666600642619 0.60454961858578 0.83453300618481 78.960 24 Se 0.22666600642619 0.10454961858578 0.66546699381519 78.960 25 Sn 0.62612959480565 0.37387040519435 0.00000000000000 118.710 26 Sn 0.37387040519435 0.62612959480565 0.00000000000000 118.710 27 Sn 0.87387040519435 0.12612959480565 0.50000000000000 118.710 28 Sn 0.12612959480565 0.87387040519435 0.50000000000000 118.710 29 Sn 0.50000000000000 0.50000000000000 0.00000000000000 118.710 30 Sn 0.00000000000000 0.00000000000000 0.50000000000000 118.710 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.186706550000000 0.000000000000000 0.000000000000000 b 0.000000000000000 27.814128880000002 0.000000000000000 c 0.000000000000000 0.000000000000000 16.317736000000000 Atomic positions (fractional): 1 K 0.50000000000000 0.39453654920166 0.00000000000000 39.098 > 1 2 K 0.50000000000000 0.39453654920166 0.50000000000000 39.098 > 1 3 K 0.00000000000000 0.10546345079834 0.00000000000000 39.098 > 3 4 K 0.00000000000000 0.10546345079834 0.50000000000000 39.098 > 3 5 K 0.50000000000000 0.10546345079834 0.25000000000000 39.098 > 5 6 K 0.50000000000000 0.10546345079834 0.75000000000000 39.098 > 5 7 K 0.00000000000000 0.39453654920166 0.25000000000000 39.098 > 7 8 K 0.00000000000000 0.39453654920166 0.75000000000000 39.098 > 7 9 K 0.00000000000000 0.23403031594944 0.00000000000000 39.098 > 9 10 K 0.00000000000000 0.23403031594944 0.50000000000000 39.098 > 9 11 K 0.50000000000000 0.26596968405056 0.00000000000000 39.098 > 11 12 K 0.50000000000000 0.26596968405056 0.50000000000000 39.098 > 11 13 K 0.00000000000000 0.26596968405056 0.25000000000000 39.098 > 13 14 K 0.00000000000000 0.26596968405056 0.75000000000000 39.098 > 13 15 K 0.50000000000000 0.23403031594944 0.25000000000000 39.098 > 15 16 K 0.50000000000000 0.23403031594944 0.75000000000000 39.098 > 15 17 K 0.00000000000000 0.89453654920166 0.00000000000000 39.098 > 1 18 K 0.00000000000000 0.89453654920166 0.50000000000000 39.098 > 1 19 K 0.50000000000000 0.60546345079834 0.00000000000000 39.098 > 3 20 K 0.50000000000000 0.60546345079834 0.50000000000000 39.098 > 3 21 K 0.00000000000000 0.60546345079834 0.25000000000000 39.098 > 5 22 K 0.00000000000000 0.60546345079834 0.75000000000000 39.098 > 5 23 K 0.50000000000000 0.89453654920166 0.25000000000000 39.098 > 7 24 K 0.50000000000000 0.89453654920166 0.75000000000000 39.098 > 7 25 K 0.50000000000000 0.73403031594944 0.00000000000000 39.098 > 9 26 K 0.50000000000000 0.73403031594944 0.50000000000000 39.098 > 9 27 K 0.00000000000000 0.76596968405056 0.00000000000000 39.098 > 11 28 K 0.00000000000000 0.76596968405056 0.50000000000000 39.098 > 11 29 K 0.50000000000000 0.76596968405056 0.25000000000000 39.098 > 13 30 K 0.50000000000000 0.76596968405056 0.75000000000000 39.098 > 13 31 K 0.00000000000000 0.73403031594944 0.25000000000000 39.098 > 15 32 K 0.00000000000000 0.73403031594944 0.75000000000000 39.098 > 15 33 Se 0.83439218749402 0.06105819392021 0.33273349690760 78.960 > 33 34 Se 0.83439218749402 0.06105819392021 0.83273349690760 78.960 > 33 35 Se 0.33439218749402 0.43894180607979 0.16726650309240 78.960 > 35 36 Se 0.33439218749402 0.43894180607979 0.66726650309240 78.960 > 35 37 Se 0.33439218749402 0.06105819392021 0.41726650309240 78.960 > 37 38 Se 0.33439218749402 0.06105819392021 0.91726650309240 78.960 > 37 39 Se 0.16560781250598 0.06105819392021 0.16726650309240 78.960 > 39 40 Se 0.16560781250598 0.06105819392021 0.66726650309240 78.960 > 39 41 Se 0.83439218749402 0.43894180607979 0.08273349690760 78.960 > 41 42 Se 0.83439218749402 0.43894180607979 0.58273349690760 78.960 > 41 43 Se 0.66560781250598 0.06105819392021 0.08273349690760 78.960 > 43 44 Se 0.66560781250598 0.06105819392021 0.58273349690760 78.960 > 43 45 Se 0.31515765165682 0.32721529770464 0.34255077352196 78.960 > 45 46 Se 0.31515765165682 0.32721529770464 0.84255077352196 78.960 > 45 47 Se 0.18484234834318 0.17278470229536 0.34255077352196 78.960 > 47 48 Se 0.18484234834318 0.17278470229536 0.84255077352196 78.960 > 47 49 Se 0.81515765165682 0.17278470229536 0.15744922647804 78.960 > 49 50 Se 0.81515765165682 0.17278470229536 0.65744922647804 78.960 > 49 51 Se 0.68484234834318 0.32721529770464 0.15744922647804 78.960 > 51 52 Se 0.68484234834318 0.32721529770464 0.65744922647804 78.960 > 51 53 Se 0.68484234834318 0.17278470229536 0.40744922647804 78.960 > 53 54 Se 0.68484234834318 0.17278470229536 0.90744922647804 78.960 > 53 55 Se 0.81515765165682 0.32721529770464 0.40744922647804 78.960 > 55 56 Se 0.81515765165682 0.32721529770464 0.90744922647804 78.960 > 55 57 Se 0.18484234834318 0.32721529770464 0.09255077352196 78.960 > 57 58 Se 0.18484234834318 0.32721529770464 0.59255077352196 78.960 > 57 59 Se 0.31515765165682 0.17278470229536 0.09255077352196 78.960 > 59 60 Se 0.31515765165682 0.17278470229536 0.59255077352196 78.960 > 59 61 Se 0.16560781250598 0.43894180607979 0.41726650309240 78.960 > 61 62 Se 0.16560781250598 0.43894180607979 0.91726650309240 78.960 > 61 63 Se 0.66560781250598 0.43894180607979 0.33273349690760 78.960 > 63 64 Se 0.66560781250598 0.43894180607979 0.83273349690760 78.960 > 63 65 Se 0.33439218749402 0.56105819392021 0.33273349690760 78.960 > 33 66 Se 0.33439218749402 0.56105819392021 0.83273349690760 78.960 > 33 67 Se 0.83439218749402 0.93894180607979 0.16726650309240 78.960 > 35 68 Se 0.83439218749402 0.93894180607979 0.66726650309240 78.960 > 35 69 Se 0.83439218749402 0.56105819392021 0.41726650309240 78.960 > 37 70 Se 0.83439218749402 0.56105819392021 0.91726650309240 78.960 > 37 71 Se 0.66560781250598 0.56105819392021 0.16726650309240 78.960 > 39 72 Se 0.66560781250598 0.56105819392021 0.66726650309240 78.960 > 39 73 Se 0.33439218749402 0.93894180607979 0.08273349690760 78.960 > 41 74 Se 0.33439218749402 0.93894180607979 0.58273349690760 78.960 > 41 75 Se 0.16560781250598 0.56105819392021 0.08273349690760 78.960 > 43 76 Se 0.16560781250598 0.56105819392021 0.58273349690760 78.960 > 43 77 Se 0.81515765165682 0.82721529770464 0.34255077352196 78.960 > 45 78 Se 0.81515765165682 0.82721529770464 0.84255077352196 78.960 > 45 79 Se 0.68484234834318 0.67278470229536 0.34255077352196 78.960 > 47 80 Se 0.68484234834318 0.67278470229536 0.84255077352196 78.960 > 47 81 Se 0.31515765165682 0.67278470229536 0.15744922647804 78.960 > 49 82 Se 0.31515765165682 0.67278470229536 0.65744922647804 78.960 > 49 83 Se 0.18484234834318 0.82721529770464 0.15744922647804 78.960 > 51 84 Se 0.18484234834318 0.82721529770464 0.65744922647804 78.960 > 51 85 Se 0.18484234834318 0.67278470229536 0.40744922647804 78.960 > 53 86 Se 0.18484234834318 0.67278470229536 0.90744922647804 78.960 > 53 87 Se 0.31515765165682 0.82721529770464 0.40744922647804 78.960 > 55 88 Se 0.31515765165682 0.82721529770464 0.90744922647804 78.960 > 55 89 Se 0.68484234834318 0.82721529770464 0.09255077352196 78.960 > 57 90 Se 0.68484234834318 0.82721529770464 0.59255077352196 78.960 > 57 91 Se 0.81515765165682 0.67278470229536 0.09255077352196 78.960 > 59 92 Se 0.81515765165682 0.67278470229536 0.59255077352196 78.960 > 59 93 Se 0.66560781250598 0.93894180607979 0.41726650309240 78.960 > 61 94 Se 0.66560781250598 0.93894180607979 0.91726650309240 78.960 > 61 95 Se 0.16560781250598 0.93894180607979 0.33273349690760 78.960 > 63 96 Se 0.16560781250598 0.93894180607979 0.83273349690760 78.960 > 63 97 Sn 0.00000000000000 0.37387040519435 0.00000000000000 118.710 > 97 98 Sn 0.00000000000000 0.37387040519435 0.50000000000000 118.710 > 97 99 Sn 0.50000000000000 0.12612959480565 0.00000000000000 118.710 > 99 100 Sn 0.50000000000000 0.12612959480565 0.50000000000000 118.710 > 99 101 Sn 0.00000000000000 0.12612959480565 0.25000000000000 118.710 > 101 102 Sn 0.00000000000000 0.12612959480565 0.75000000000000 118.710 > 101 103 Sn 0.50000000000000 0.37387040519435 0.25000000000000 118.710 > 103 104 Sn 0.50000000000000 0.37387040519435 0.75000000000000 118.710 > 103 105 Sn 0.50000000000000 0.00000000000000 0.00000000000000 118.710 > 105 106 Sn 0.50000000000000 0.00000000000000 0.50000000000000 118.710 > 105 107 Sn 0.00000000000000 0.00000000000000 0.25000000000000 118.710 > 107 108 Sn 0.00000000000000 0.00000000000000 0.75000000000000 118.710 > 107 109 Sn 0.50000000000000 0.87387040519435 0.00000000000000 118.710 > 97 110 Sn 0.50000000000000 0.87387040519435 0.50000000000000 118.710 > 97 111 Sn 0.00000000000000 0.62612959480565 0.00000000000000 118.710 > 99 112 Sn 0.00000000000000 0.62612959480565 0.50000000000000 118.710 > 99 113 Sn 0.50000000000000 0.62612959480565 0.25000000000000 118.710 > 101 114 Sn 0.50000000000000 0.62612959480565 0.75000000000000 118.710 > 101 115 Sn 0.00000000000000 0.87387040519435 0.25000000000000 118.710 > 103 116 Sn 0.00000000000000 0.87387040519435 0.75000000000000 118.710 > 103 117 Sn 0.00000000000000 0.50000000000000 0.00000000000000 118.710 > 105 118 Sn 0.00000000000000 0.50000000000000 0.50000000000000 118.710 > 105 119 Sn 0.50000000000000 0.50000000000000 0.25000000000000 118.710 > 107 120 Sn 0.50000000000000 0.50000000000000 0.75000000000000 118.710 > 107 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.6859112 0.0000000 0.0000000 0.0000000 6.3284885 0.0000000 0.0000000 0.0000000 5.6623236 -------------------------- Born effective charges -------------------------- 1 K 1.3941680 0.0000000 0.1421396 0.0000000 0.5745501 0.0000000 -0.1303549 0.0000000 1.3990603 2 K 1.3941680 0.0000000 -0.1421396 0.0000000 0.5745501 0.0000000 0.1303549 0.0000000 1.3990603 3 K 1.3941680 0.0000000 0.1421396 0.0000000 0.5745501 0.0000000 -0.1303549 0.0000000 1.3990603 4 K 1.3941680 0.0000000 -0.1421396 0.0000000 0.5745501 0.0000000 0.1303549 0.0000000 1.3990603 5 K 1.1139570 0.0000000 0.1304534 0.0000000 2.0859292 0.0000000 -0.1905037 0.0000000 1.1060461 6 K 1.1139570 0.0000000 -0.1304534 0.0000000 2.0859292 0.0000000 0.1905037 0.0000000 1.1060461 7 K 1.1139570 0.0000000 0.1304534 0.0000000 2.0859292 0.0000000 -0.1905037 0.0000000 1.1060461 8 K 1.1139570 0.0000000 -0.1304534 0.0000000 2.0859292 0.0000000 0.1905037 0.0000000 1.1060461 9 Se -1.2174945 -0.5054148 0.0310500 -0.2994562 -1.3298049 0.2906694 0.0365334 0.5000542 -1.2049618 10 Se -1.2174945 0.5054148 -0.0310500 0.2994562 -1.3298049 0.2906694 -0.0365334 0.5000542 -1.2049618 11 Se -1.2174945 -0.5054148 -0.0310500 -0.2994562 -1.3298049 -0.2906694 -0.0365334 -0.5000542 -1.2049618 12 Se -1.2174945 0.5054148 0.0310500 0.2994562 -1.3298049 -0.2906694 0.0365334 -0.5000542 -1.2049618 13 Se -1.2174945 0.5054148 0.0310500 0.2994562 -1.3298049 -0.2906694 0.0365334 -0.5000542 -1.2049618 14 Se -1.2174945 0.5054148 -0.0310500 0.2994562 -1.3298049 0.2906694 -0.0365334 0.5000542 -1.2049618 15 Se -1.9219972 -0.0583243 0.4608521 -0.2121969 -1.9972938 0.2695522 0.4241445 0.0563649 -1.8969674 16 Se -1.9219972 -0.0583243 -0.4608521 -0.2121969 -1.9972938 -0.2695522 -0.4241445 -0.0563649 -1.8969674 17 Se -1.9219972 0.0583243 -0.4608521 0.2121969 -1.9972938 0.2695522 -0.4241445 0.0563649 -1.8969674 18 Se -1.9219972 0.0583243 0.4608521 0.2121969 -1.9972938 -0.2695522 0.4241445 -0.0563649 -1.8969674 19 Se -1.9219972 -0.0583243 0.4608521 -0.2121969 -1.9972938 0.2695522 0.4241445 0.0563649 -1.8969674 20 Se -1.9219972 -0.0583243 -0.4608521 -0.2121969 -1.9972938 -0.2695522 -0.4241445 -0.0563649 -1.8969674 21 Se -1.9219972 0.0583243 -0.4608521 0.2121969 -1.9972938 0.2695522 -0.4241445 0.0563649 -1.8969674 22 Se -1.9219972 0.0583243 0.4608521 0.2121969 -1.9972938 -0.2695522 0.4241445 -0.0563649 -1.8969674 23 Se -1.2174945 -0.5054148 0.0310500 -0.2994562 -1.3298049 0.2906694 0.0365334 0.5000542 -1.2049618 24 Se -1.2174945 -0.5054148 -0.0310500 -0.2994562 -1.3298049 -0.2906694 -0.0365334 -0.5000542 -1.2049618 25 Sn 2.8725581 0.0000000 0.3902003 0.0000000 2.4886000 0.0000000 0.3176093 0.0000000 2.7972823 26 Sn 2.8725581 0.0000000 -0.3902003 0.0000000 2.4886000 0.0000000 -0.3176093 0.0000000 2.7972823 27 Sn 2.8725581 0.0000000 0.3902003 0.0000000 2.4886000 0.0000000 0.3176093 0.0000000 2.7972823 28 Sn 2.8725581 0.0000000 -0.3902003 0.0000000 2.4886000 0.0000000 -0.3176093 0.0000000 2.7972823 29 Sn 1.7966003 0.0000000 0.0000000 0.0000000 3.0102367 0.0000000 0.0000000 0.0000000 1.8029399 30 Sn 1.7966003 0.0000000 0.0000000 0.0000000 3.0102367 0.0000000 0.0000000 0.0000000 1.8029399 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000003 (yyy) -0.00000003 (yyy) -0.00000003 (yyy) 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 6 6 ] 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: 0.43, Number of G-points: 291, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/52) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.679 ( 0.000 0.000 0.000) 0.000 0.799 ( 0.000 0.000 0.000) 0.000 0.943 ( 0.000 0.000 0.000) 0.000 0.958 ( 0.000 0.000 0.000) 0.000 1.075 ( 0.000 0.000 0.000) 0.000 1.161 ( 0.000 0.000 0.000) 0.000 1.205 ( 0.000 0.000 0.000) 0.000 1.256 ( 0.000 0.000 0.000) 0.000 1.345 ( 0.000 0.000 0.000) 0.000 1.475 ( 0.000 0.000 0.000) 0.000 1.631 ( 0.000 0.000 0.000) 0.000 1.678 ( 0.000 0.000 0.000) 0.000 1.710 ( 0.000 0.000 0.000) 0.000 1.830 ( 0.000 0.000 0.000) 0.000 1.888 ( 0.000 0.000 0.000) 0.000 1.906 ( 0.000 0.000 0.000) 0.000 1.952 ( 0.000 0.000 0.000) 0.000 2.016 ( 0.000 0.000 0.000) 0.000 2.021 ( 0.000 0.000 0.000) 0.000 2.032 ( 0.000 0.000 0.000) 0.000 2.085 ( 0.000 0.000 0.000) 0.000 2.101 ( 0.000 0.000 0.000) 0.000 2.168 ( 0.000 0.000 0.000) 0.000 2.198 ( 0.000 0.000 0.000) 0.000 2.223 ( 0.000 0.000 0.000) 0.000 2.395 ( 0.000 0.000 0.000) 0.000 2.455 ( 0.000 0.000 0.000) 0.000 2.476 ( 0.000 0.000 0.000) 0.000 2.485 ( 0.000 0.000 0.000) 0.000 2.504 ( 0.000 0.000 0.000) 0.000 2.517 ( 0.000 0.000 0.000) 0.000 2.524 ( 0.000 0.000 0.000) 0.000 2.560 ( 0.000 0.000 0.000) 0.000 2.644 ( 0.000 0.000 0.000) 0.000 2.710 ( 0.000 0.000 0.000) 0.000 2.724 ( 0.000 0.000 0.000) 0.000 2.732 ( 0.000 0.000 0.000) 0.000 2.818 ( 0.000 0.000 0.000) 0.000 2.930 ( 0.000 0.000 0.000) 0.000 2.972 ( 0.000 0.000 0.000) 0.000 3.060 ( 0.000 0.000 0.000) 0.000 3.096 ( 0.000 0.000 0.000) 0.000 3.121 ( 0.000 0.000 0.000) 0.000 3.143 ( 0.000 0.000 0.000) 0.000 3.171 ( 0.000 0.000 0.000) 0.000 3.275 ( 0.000 0.000 0.000) 0.000 3.508 ( 0.000 0.000 0.000) 0.000 3.560 ( 0.000 0.000 0.000) 0.000 3.577 ( 0.000 0.000 0.000) 0.000 3.655 ( 0.000 0.000 0.000) 0.000 3.656 ( 0.000 0.000 0.000) 0.000 3.669 ( 0.000 0.000 0.000) 0.000 3.677 ( 0.000 0.000 0.000) 0.000 3.706 ( 0.000 0.000 0.000) 0.000 3.806 ( 0.000 0.000 0.000) 0.000 3.818 ( 0.000 0.000 0.000) 0.000 3.830 ( 0.000 0.000 0.000) 0.000 3.831 ( 0.000 0.000 0.000) 0.000 4.116 ( 0.000 0.000 0.000) 0.000 4.211 ( 0.000 0.000 0.000) 0.000 4.216 ( 0.000 0.000 0.000) 0.000 4.222 ( 0.000 0.000 0.000) 0.000 4.231 ( 0.000 0.000 0.000) 0.000 5.021 ( 0.000 0.000 0.000) 0.000 5.040 ( 0.000 0.000 0.000) 0.000 5.214 ( 0.000 0.000 0.000) 0.000 5.347 ( 0.000 0.000 0.000) 0.000 5.350 ( 0.000 0.000 0.000) 0.000 5.369 ( 0.000 0.000 0.000) 0.000 5.377 ( 0.000 0.000 0.000) 0.000 5.470 ( 0.000 0.000 0.000) 0.000 5.722 ( 0.000 0.000 0.000) 0.000 5.728 ( 0.000 0.000 0.000) 0.000 6.423 ( 0.000 0.000 0.000) 0.000 6.570 ( 0.000 0.000 0.000) 0.000 6.819 ( 0.000 0.000 0.000) 0.000 6.892 ( 0.000 0.000 0.000) 0.000 6.902 ( 0.000 0.000 0.000) 0.000 7.042 ( 0.000 0.000 0.000) 0.000 7.045 ( 0.000 0.000 0.000) 0.000 7.099 ( 0.000 0.000 0.000) 0.000 7.398 ( 0.000 0.000 0.000) 0.000 7.424 ( 0.000 0.000 0.000) 0.000 7.522 ( 0.000 0.000 0.000) 0.000 7.537 ( 0.000 0.000 0.000) 0.000 7.542 ( 0.000 0.000 0.000) 0.000 7.684 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/52) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.270 ( 11.947 -3.788 0.000) 12.533 0.289 ( 12.218 -3.940 0.000) 12.837 0.541 ( 22.048 -9.180 0.000) 23.883 0.759 ( 7.310 3.002 0.000) 7.902 0.862 ( 5.943 3.579 0.000) 6.937 0.943 ( -0.201 1.709 0.000) 1.721 0.989 ( 4.300 -0.239 0.000) 4.306 1.137 ( 2.314 -4.186 0.000) 4.783 1.145 ( -5.798 -1.517 0.000) 5.994 1.178 ( 0.414 -4.396 0.000) 4.416 1.286 ( -0.297 -1.665 0.000) 1.692 1.334 ( -0.043 1.740 0.000) 1.740 1.499 ( 1.135 -1.249 0.000) 1.687 1.621 ( -0.242 3.221 0.000) 3.230 1.659 ( -1.164 1.126 0.000) 1.619 1.736 ( 1.603 2.528 0.000) 2.993 1.782 ( -6.052 0.284 0.000) 6.058 1.839 ( 0.354 -1.685 0.000) 1.722 1.921 ( -1.577 2.453 0.000) 2.917 1.927 ( -6.391 3.780 0.000) 7.425 1.942 ( 1.042 -1.178 0.000) 1.573 2.021 ( -0.913 -0.588 0.000) 1.086 2.030 ( -6.531 -1.452 0.000) 6.690 2.067 ( 4.199 0.382 0.000) 4.216 2.143 ( 3.007 0.200 0.000) 3.013 2.153 ( -1.355 9.171 0.000) 9.271 2.188 ( -2.594 0.707 0.000) 2.689 2.200 ( 2.700 -1.028 0.000) 2.890 2.418 ( 1.115 -1.905 0.000) 2.207 2.424 ( -0.951 1.129 0.000) 1.476 2.452 ( -3.192 -3.601 0.000) 4.812 2.545 ( 3.270 1.825 0.000) 3.745 2.559 ( 1.126 1.503 0.000) 1.877 2.561 ( 4.042 -1.045 0.000) 4.175 2.566 ( 5.576 0.017 0.000) 5.576 2.605 ( 2.822 -1.914 0.000) 3.410 2.641 ( 0.780 -1.471 0.000) 1.666 2.653 ( -2.680 2.788 0.000) 3.867 2.739 ( 0.664 0.440 0.000) 0.796 2.771 ( 3.125 -3.090 0.000) 4.394 2.858 ( 3.547 0.625 0.000) 3.601 2.918 ( -2.159 -2.102 0.000) 3.014 2.962 ( -0.919 0.896 0.000) 1.284 3.047 ( -1.189 0.423 0.000) 1.262 3.098 ( -3.806 -0.373 0.000) 3.825 3.105 ( -0.353 -2.225 0.000) 2.253 3.158 ( -1.286 -1.188 0.000) 1.751 3.192 ( -6.597 0.150 0.000) 6.599 3.318 ( 2.527 4.347 0.000) 5.028 3.516 ( 0.912 0.211 0.000) 0.936 3.531 ( -3.154 0.016 0.000) 3.154 3.587 ( 0.870 0.541 0.000) 1.024 3.611 ( -3.517 -3.042 0.000) 4.650 3.718 ( 2.187 -0.351 0.000) 2.215 3.719 ( 2.727 -0.615 0.000) 2.795 3.744 ( 4.321 1.474 0.000) 4.565 3.756 ( 3.304 -0.445 0.000) 3.334 3.810 ( -1.234 0.485 0.000) 1.326 3.818 ( 0.109 -0.440 0.000) 0.453 3.828 ( 3.601 0.344 0.000) 3.617 3.873 ( 4.731 -0.071 0.000) 4.731 4.069 ( -4.361 -0.099 0.000) 4.362 4.189 ( -2.601 -0.056 0.000) 2.602 4.202 ( -2.805 0.064 0.000) 2.805 4.237 ( 1.193 0.073 0.000) 1.195 4.488 ( -4.321 -1.127 0.000) 4.465 5.023 ( 0.185 -0.170 0.000) 0.251 5.040 ( -0.030 0.119 0.000) 0.123 5.218 ( 0.498 0.212 0.000) 0.541 5.352 ( 0.419 -0.027 0.000) 0.420 5.354 ( -1.369 -0.012 0.000) 1.369 5.379 ( 0.268 -0.004 0.000) 0.268 5.434 ( 0.320 2.540 0.000) 2.560 5.452 ( -1.364 1.057 0.000) 1.726 5.725 ( 0.256 -0.020 0.000) 0.257 5.730 ( 0.223 0.182 0.000) 0.288 6.431 ( 0.652 -0.541 0.000) 0.847 6.575 ( -3.084 -5.958 0.000) 6.709 6.818 ( 0.116 0.460 0.000) 0.475 6.904 ( 1.169 -0.026 0.000) 1.170 6.985 ( -1.099 2.259 0.000) 2.512 7.041 ( -0.537 -0.853 0.000) 1.008 7.045 ( -0.059 -0.135 0.000) 0.147 7.067 ( -2.148 0.812 0.000) 2.296 7.428 ( 0.520 0.350 0.000) 0.627 7.522 ( -1.539 0.360 0.000) 1.581 7.523 ( 0.031 -0.375 0.000) 0.376 7.545 ( 0.805 0.028 0.000) 0.805 7.612 ( 0.647 4.965 0.000) 5.007 7.675 ( -0.958 0.100 0.000) 0.963 ======================= Grid point 2 (3/52) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.523 ( 10.626 -2.500 0.000) 10.916 0.529 ( 8.528 -4.443 0.000) 9.616 0.858 ( -2.865 1.430 0.000) 3.202 0.885 ( 6.890 5.634 0.000) 8.900 0.953 ( 11.569 -4.437 0.000) 12.390 0.992 ( -6.818 0.743 0.000) 6.858 1.038 ( 8.625 3.035 0.000) 9.143 1.113 ( 3.608 -3.330 0.000) 4.910 1.153 ( -1.920 -4.797 0.000) 5.167 1.234 ( 1.228 -5.746 0.000) 5.876 1.334 ( 1.250 1.346 0.000) 1.837 1.342 ( 2.460 -5.494 0.000) 6.019 1.519 ( 0.624 0.016 0.000) 0.624 1.578 ( -0.851 6.672 0.000) 6.726 1.613 ( -1.672 2.409 0.000) 2.932 1.705 ( -2.316 -4.439 0.000) 5.007 1.738 ( -3.386 7.522 0.000) 8.249 1.798 ( 0.670 -1.966 0.000) 2.077 1.834 ( -3.610 2.829 0.000) 4.587 1.884 ( 0.261 2.081 0.000) 2.097 1.925 ( -1.474 -2.652 0.000) 3.034 1.976 ( 0.338 2.625 0.000) 2.647 2.014 ( -0.099 -3.706 0.000) 3.707 2.065 ( -2.366 5.346 0.000) 5.847 2.105 ( -0.403 1.931 0.000) 1.973 2.130 ( -2.297 1.088 0.000) 2.541 2.200 ( 3.764 -0.140 0.000) 3.767 2.268 ( 1.513 -3.835 0.000) 4.122 2.371 ( -4.380 -1.111 0.000) 4.519 2.419 ( 2.168 3.595 0.000) 4.198 2.443 ( -5.506 4.122 0.000) 6.879 2.481 ( -0.869 -4.340 0.000) 4.426 2.597 ( 1.046 -0.907 0.000) 1.384 2.603 ( 0.739 -3.153 0.000) 3.239 2.635 ( 4.801 4.366 0.000) 6.490 2.696 ( 5.068 0.521 0.000) 5.095 2.737 ( 4.300 -0.435 0.000) 4.322 2.741 ( 2.430 -1.245 0.000) 2.730 2.749 ( 4.278 -0.869 0.000) 4.366 2.827 ( 1.769 0.606 0.000) 1.870 2.893 ( -1.356 -2.778 0.000) 3.091 2.916 ( 1.035 1.782 0.000) 2.061 2.939 ( -0.672 -0.631 0.000) 0.922 3.003 ( -2.655 2.202 0.000) 3.449 3.035 ( -1.924 -2.992 0.000) 3.557 3.070 ( -3.252 0.351 0.000) 3.271 3.075 ( -2.665 1.726 0.000) 3.175 3.150 ( -1.820 -4.772 0.000) 5.107 3.336 ( 1.015 1.834 0.000) 2.097 3.442 ( -4.938 -0.066 0.000) 4.939 3.544 ( 1.963 0.976 0.000) 2.193 3.559 ( -2.471 -1.918 0.000) 3.128 3.593 ( 0.381 1.873 0.000) 1.911 3.705 ( -3.449 0.595 0.000) 3.500 3.755 ( 0.710 -3.876 0.000) 3.941 3.794 ( 0.658 3.411 0.000) 3.474 3.796 ( 1.380 -0.725 0.000) 1.559 3.849 ( 5.548 1.180 0.000) 5.672 3.876 ( 5.130 -0.924 0.000) 5.212 3.968 ( 8.751 0.628 0.000) 8.774 3.977 ( -3.355 2.224 0.000) 4.026 4.016 ( 8.074 0.162 0.000) 8.075 4.116 ( -4.656 0.134 0.000) 4.658 4.121 ( -4.482 -0.161 0.000) 4.485 4.228 ( -2.714 -0.819 0.000) 2.835 4.373 ( -7.110 0.039 0.000) 7.110 5.029 ( 0.190 -0.264 0.000) 0.325 5.038 ( -0.086 0.222 0.000) 0.239 5.235 ( 1.328 0.152 0.000) 1.337 5.317 ( -2.217 0.026 0.000) 2.217 5.363 ( 0.630 -0.306 0.000) 0.700 5.389 ( 0.606 -0.137 0.000) 0.622 5.412 ( -1.301 1.642 0.000) 2.095 5.423 ( -0.576 0.958 0.000) 1.118 5.731 ( 0.283 -0.030 0.000) 0.285 5.734 ( 0.210 0.209 0.000) 0.296 6.456 ( 1.387 -0.677 0.000) 1.543 6.539 ( -2.755 -2.245 0.000) 3.554 6.823 ( 0.681 0.040 0.000) 0.682 6.921 ( -3.117 2.879 0.000) 4.243 6.938 ( 2.049 -0.069 0.000) 2.050 7.023 ( -1.616 -0.399 0.000) 1.665 7.037 ( -0.339 0.462 0.000) 0.573 7.042 ( -0.261 -0.136 0.000) 0.295 7.441 ( 1.115 0.905 0.000) 1.436 7.488 ( -1.726 -0.615 0.000) 1.832 7.531 ( 0.402 -1.085 0.000) 1.157 7.568 ( 1.495 -0.017 0.000) 1.496 7.587 ( -0.769 2.690 0.000) 2.798 7.645 ( -1.794 0.270 0.000) 1.814 ======================= Grid point 3 (4/52) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.665 ( 0.086 -4.209 0.000) 4.210 0.665 ( -0.086 4.209 0.000) 4.210 0.830 ( 3.650 -2.872 0.000) 4.644 0.830 ( -3.650 2.872 0.000) 4.644 1.002 ( -5.381 -4.305 0.000) 6.891 1.002 ( 5.381 4.305 0.000) 6.891 1.140 ( -3.625 -3.449 0.000) 5.004 1.140 ( 3.625 3.449 0.000) 5.004 1.231 ( 2.982 -2.445 0.000) 3.856 1.231 ( -2.982 2.445 0.000) 3.856 1.377 ( -1.949 -1.239 0.000) 2.309 1.377 ( 1.949 1.239 0.000) 2.309 1.533 ( -0.311 -4.709 0.000) 4.719 1.533 ( 0.311 4.709 0.000) 4.719 1.621 ( -3.294 1.146 0.000) 3.487 1.621 ( 3.294 -1.146 0.000) 3.487 1.730 ( 1.776 -6.016 0.000) 6.273 1.730 ( -1.776 6.016 0.000) 6.273 1.880 ( -2.843 1.004 0.000) 3.015 1.880 ( 2.843 -1.004 0.000) 3.015 1.929 ( -0.517 -3.427 0.000) 3.466 1.929 ( 0.517 3.427 0.000) 3.466 2.035 ( -0.880 -1.452 0.000) 1.698 2.035 ( 0.880 1.452 0.000) 1.698 2.088 ( 0.726 -0.787 0.000) 1.071 2.088 ( -0.726 0.787 0.000) 1.071 2.286 ( -4.251 -0.705 0.000) 4.309 2.286 ( 4.251 0.705 0.000) 4.309 2.318 ( 2.903 -4.188 0.000) 5.096 2.318 ( -2.903 4.188 0.000) 5.096 2.468 ( -3.507 -3.293 0.000) 4.811 2.468 ( 3.507 3.293 0.000) 4.811 2.621 ( -1.009 -2.397 0.000) 2.601 2.621 ( 1.009 2.397 0.000) 2.601 2.695 ( -2.865 -1.593 0.000) 3.278 2.695 ( 2.865 1.593 0.000) 3.278 2.775 ( -0.297 -2.275 0.000) 2.295 2.775 ( 0.297 2.275 0.000) 2.295 2.858 ( -1.575 -0.341 0.000) 1.612 2.858 ( 1.575 0.341 0.000) 1.612 2.880 ( 0.651 -1.516 0.000) 1.650 2.880 ( -0.651 1.516 0.000) 1.650 2.956 ( 0.821 -1.430 0.000) 1.649 2.956 ( -0.821 1.430 0.000) 1.649 3.011 ( 0.447 -2.060 0.000) 2.108 3.011 ( -0.447 2.060 0.000) 2.108 3.111 ( -4.112 -1.961 0.000) 4.556 3.111 ( 4.112 1.961 0.000) 4.556 3.359 ( -2.843 -0.857 0.000) 2.969 3.359 ( 2.843 0.857 0.000) 2.969 3.549 ( -0.156 -2.898 0.000) 2.903 3.549 ( 0.156 2.898 0.000) 2.903 3.626 ( -3.452 0.243 0.000) 3.461 3.626 ( 3.452 -0.243 0.000) 3.461 3.782 ( -0.401 -4.034 0.000) 4.054 3.782 ( 0.401 4.034 0.000) 4.054 3.855 ( 2.815 -3.263 0.000) 4.309 3.855 ( -2.815 3.263 0.000) 4.309 3.996 ( -6.175 0.326 0.000) 6.183 3.996 ( 6.175 -0.326 0.000) 6.183 4.005 ( -5.278 0.280 0.000) 5.285 4.005 ( 5.278 -0.280 0.000) 5.285 4.132 ( -7.138 -1.105 0.000) 7.223 4.132 ( 7.138 1.105 0.000) 7.223 4.208 ( -8.631 0.354 0.000) 8.638 4.208 ( 8.631 -0.354 0.000) 8.638 5.034 ( 0.138 -0.276 0.000) 0.309 5.034 ( -0.138 0.276 0.000) 0.309 5.270 ( -2.151 0.040 0.000) 2.152 5.270 ( 2.151 -0.040 0.000) 2.152 5.382 ( 0.855 -0.954 0.000) 1.281 5.382 ( -0.855 0.954 0.000) 1.281 5.405 ( 0.787 -0.440 0.000) 0.902 5.405 ( -0.787 0.440 0.000) 0.902 5.735 ( 0.051 -0.117 0.000) 0.127 5.735 ( -0.051 0.117 0.000) 0.127 6.495 ( -2.203 -0.175 0.000) 2.210 6.495 ( 2.203 0.175 0.000) 2.210 6.853 ( 1.996 -1.504 0.000) 2.499 6.853 ( -1.996 1.504 0.000) 2.499 6.983 ( -2.266 -0.039 0.000) 2.266 6.983 ( 2.266 0.039 0.000) 2.266 7.037 ( -0.313 -0.224 0.000) 0.385 7.037 ( 0.313 0.224 0.000) 0.385 7.461 ( -1.495 -1.272 0.000) 1.963 7.461 ( 1.495 1.272 0.000) 1.963 7.554 ( 0.917 -1.945 0.000) 2.150 7.554 ( -0.917 1.945 0.000) 2.150 7.605 ( -1.942 0.167 0.000) 1.950 7.605 ( 1.942 -0.167 0.000) 1.950 ======================= Grid point 8 (5/52) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.500 ( 8.801 -0.000 0.000) 8.801 0.513 ( 12.057 -0.000 0.000) 12.057 0.868 ( -3.414 0.000 0.000) 3.414 0.919 ( 14.525 -0.000 0.000) 14.525 0.930 ( 7.706 -0.000 0.000) 7.706 0.997 ( -7.191 0.000 0.000) 7.191 1.064 ( 7.946 -0.000 0.000) 7.946 1.085 ( 3.700 -0.000 0.000) 3.700 1.121 ( -2.631 0.000 0.000) 2.631 1.190 ( 1.897 -0.000 0.000) 1.897 1.305 ( 3.008 -0.000 0.000) 3.008 1.347 ( 1.539 -0.000 0.000) 1.539 1.520 ( 0.482 -0.000 0.000) 0.482 1.622 ( -0.813 0.000 0.000) 0.813 1.637 ( -1.492 0.000 0.000) 1.492 1.664 ( -4.315 0.000 0.000) 4.315 1.785 ( 1.928 -0.000 0.000) 1.928 1.809 ( -6.285 0.000 0.000) 6.285 1.824 ( -3.510 0.000 0.000) 3.510 1.901 ( -0.816 0.000 0.000) 0.816 1.910 ( 0.608 -0.000 0.000) 0.608 1.976 ( 0.847 -0.000 0.000) 0.847 2.000 ( 0.044 -0.000 0.000) 0.044 2.110 ( -4.594 0.000 0.000) 4.594 2.114 ( -1.476 0.000 0.000) 1.476 2.138 ( -2.286 0.000 0.000) 2.286 2.197 ( 3.921 -0.000 0.000) 3.921 2.243 ( 1.233 -0.000 0.000) 1.233 2.360 ( -4.404 0.000 0.000) 4.404 2.446 ( 1.440 -0.000 0.000) 1.440 2.451 ( 3.213 -0.000 0.000) 3.213 2.482 ( -7.259 0.000 0.000) 7.259 2.575 ( 0.270 -0.000 0.000) 0.270 2.582 ( 0.529 -0.000 0.000) 0.529 2.672 ( 5.975 -0.000 0.000) 5.975 2.699 ( 3.490 -0.000 0.000) 3.490 2.726 ( 8.241 -0.000 0.000) 8.241 2.743 ( 5.499 -0.000 0.000) 5.499 2.751 ( 0.405 -0.000 0.000) 0.405 2.809 ( -0.627 0.000 0.000) 0.627 2.876 ( 0.102 -0.000 0.000) 0.102 2.933 ( 1.437 -0.000 0.000) 1.437 2.939 ( -1.069 0.000 0.000) 1.069 3.007 ( -2.777 0.000 0.000) 2.777 3.022 ( -2.738 0.000 0.000) 2.738 3.071 ( -2.825 0.000 0.000) 2.825 3.102 ( -3.510 0.000 0.000) 3.510 3.104 ( -0.019 0.000 0.000) 0.019 3.348 ( 0.481 -0.000 0.000) 0.481 3.442 ( -5.050 0.000 0.000) 5.050 3.544 ( -2.127 0.000 0.000) 2.127 3.550 ( 2.467 -0.000 0.000) 2.467 3.609 ( 0.603 -0.000 0.000) 0.603 3.709 ( -3.575 0.000 0.000) 3.575 3.726 ( -0.460 0.000 0.000) 0.460 3.791 ( 1.244 -0.000 0.000) 1.244 3.818 ( 0.249 -0.000 0.000) 0.249 3.857 ( 5.520 -0.000 0.000) 5.520 3.870 ( 6.225 -0.000 0.000) 6.225 3.973 ( 8.936 -0.000 0.000) 8.936 3.992 ( -3.811 0.000 0.000) 3.811 4.017 ( 8.058 -0.000 0.000) 8.058 4.117 ( -4.102 0.000 0.000) 4.102 4.120 ( -5.138 0.000 0.000) 5.138 4.224 ( -2.833 0.000 0.000) 2.833 4.371 ( -6.979 0.000 0.000) 6.979 5.027 ( 0.195 -0.000 0.000) 0.195 5.039 ( -0.083 0.000 0.000) 0.083 5.235 ( 1.248 -0.000 0.000) 1.248 5.317 ( -2.203 0.000 0.000) 2.203 5.361 ( 0.514 -0.000 0.000) 0.514 5.388 ( 0.548 -0.000 0.000) 0.548 5.423 ( -1.631 0.000 0.000) 1.631 5.430 ( -0.852 0.000 0.000) 0.852 5.730 ( 0.272 -0.000 0.000) 0.272 5.735 ( 0.174 -0.000 0.000) 0.174 6.452 ( 1.537 -0.000 0.000) 1.537 6.525 ( -1.655 0.000 0.000) 1.655 6.823 ( 0.336 -0.000 0.000) 0.336 6.937 ( 2.055 -0.000 0.000) 2.055 6.940 ( -3.605 0.000 0.000) 3.605 7.020 ( -1.390 0.000 0.000) 1.390 7.041 ( -0.490 0.000 0.000) 0.490 7.042 ( -0.244 0.000 0.000) 0.244 7.448 ( 1.306 -0.000 0.000) 1.306 7.484 ( -1.963 0.000 0.000) 1.963 7.524 ( 0.145 -0.000 0.000) 0.145 7.568 ( 1.462 -0.000 0.000) 1.462 7.605 ( -1.434 0.000 0.000) 1.434 7.647 ( -1.817 0.000 0.000) 1.817 ======================= Grid point 9 (6/52) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.626 ( 2.415 -1.851 0.000) 3.042 0.711 ( 2.668 2.601 0.000) 3.726 0.811 ( 3.004 -0.527 0.000) 3.049 0.875 ( -3.168 3.417 0.000) 4.660 0.961 ( -6.727 -2.125 0.000) 7.054 1.047 ( 1.806 1.757 0.000) 2.519 1.105 ( -0.392 -0.964 0.000) 1.040 1.164 ( 2.984 0.109 0.000) 2.986 1.203 ( 5.144 -0.719 0.000) 5.194 1.220 ( -0.692 -3.363 0.000) 3.433 1.364 ( 1.548 -0.789 0.000) 1.737 1.408 ( 4.396 3.410 0.000) 5.564 1.505 ( -1.633 -0.513 0.000) 1.712 1.592 ( -1.090 3.096 0.000) 3.283 1.605 ( -0.294 -0.883 0.000) 0.930 1.633 ( -7.455 1.241 0.000) 7.558 1.647 ( -0.139 -5.856 0.000) 5.857 1.760 ( -1.474 -0.575 0.000) 1.582 1.875 ( 4.344 -0.087 0.000) 4.345 1.915 ( -1.326 4.484 0.000) 4.676 1.933 ( 0.992 3.455 0.000) 3.595 1.964 ( -1.076 -1.239 0.000) 1.641 2.013 ( 0.499 0.948 0.000) 1.071 2.020 ( -2.496 -3.093 0.000) 3.974 2.067 ( -0.926 -2.667 0.000) 2.823 2.098 ( -1.602 0.689 0.000) 1.744 2.270 ( -4.646 -1.215 0.000) 4.803 2.273 ( 2.575 -1.585 0.000) 3.023 2.296 ( 5.016 -0.143 0.000) 5.018 2.369 ( -2.166 3.119 0.000) 3.798 2.448 ( -2.133 -0.519 0.000) 2.195 2.520 ( 3.883 4.061 0.000) 5.619 2.585 ( -0.226 -2.464 0.000) 2.475 2.620 ( 1.584 -1.970 0.000) 2.528 2.698 ( -2.968 1.170 0.000) 3.190 2.732 ( -0.578 3.993 0.000) 4.035 2.745 ( -0.423 -2.009 0.000) 2.053 2.791 ( 0.030 0.426 0.000) 0.427 2.810 ( 0.876 -4.961 0.000) 5.037 2.851 ( -2.200 -0.258 0.000) 2.215 2.897 ( 1.076 1.393 0.000) 1.760 2.913 ( 4.153 2.692 0.000) 4.949 2.951 ( 1.435 0.743 0.000) 1.616 2.956 ( -2.567 -2.216 0.000) 3.391 2.998 ( 0.900 0.514 0.000) 1.036 3.022 ( -2.376 -0.258 0.000) 2.390 3.091 ( -2.009 -0.933 0.000) 2.215 3.128 ( 5.549 0.740 0.000) 5.598 3.351 ( -3.362 -0.399 0.000) 3.385 3.368 ( 2.313 0.464 0.000) 2.359 3.525 ( -0.207 -1.077 0.000) 1.096 3.589 ( -0.470 3.205 0.000) 3.239 3.621 ( 3.234 -0.761 0.000) 3.322 3.628 ( -3.691 0.108 0.000) 3.692 3.729 ( -0.109 -3.561 0.000) 3.563 3.814 ( -0.082 1.256 0.000) 1.259 3.828 ( 1.976 -1.131 0.000) 2.277 3.893 ( -3.587 2.227 0.000) 4.222 3.994 ( 6.156 0.039 0.000) 6.156 3.999 ( 5.584 -0.571 0.000) 5.613 4.000 ( -6.125 0.244 0.000) 6.130 4.006 ( -5.325 -0.047 0.000) 5.326 4.123 ( -6.948 -0.354 0.000) 6.957 4.145 ( 7.454 0.869 0.000) 7.505 4.201 ( 8.393 -0.533 0.000) 8.410 4.209 ( -8.618 -0.064 0.000) 8.618 5.031 ( 0.146 -0.145 0.000) 0.206 5.036 ( -0.132 0.132 0.000) 0.186 5.270 ( 2.060 -0.054 0.000) 2.061 5.270 ( -2.213 -0.006 0.000) 2.213 5.373 ( 0.515 -0.436 0.000) 0.675 5.391 ( -1.234 0.510 0.000) 1.336 5.401 ( 0.588 -0.228 0.000) 0.630 5.409 ( -0.979 0.212 0.000) 1.002 5.734 ( 0.000 -0.053 0.000) 0.053 5.736 ( -0.102 0.063 0.000) 0.120 6.493 ( -1.486 -0.057 0.000) 1.487 6.497 ( 2.995 0.122 0.000) 2.997 6.837 ( 1.046 -0.792 0.000) 1.312 6.867 ( -2.887 0.715 0.000) 2.974 6.983 ( -2.141 -0.020 0.000) 2.141 6.984 ( 2.384 0.020 0.000) 2.384 7.035 ( -0.404 -0.103 0.000) 0.417 7.039 ( 0.225 0.123 0.000) 0.256 7.450 ( -1.446 -0.482 0.000) 1.524 7.477 ( 1.769 1.140 0.000) 2.105 7.531 ( 0.252 -1.467 0.000) 1.489 7.572 ( -1.369 0.835 0.000) 1.603 7.603 ( 1.853 -0.089 0.000) 1.856 7.606 ( -2.028 0.072 0.000) 2.029 ======================= Grid point 10 (7/52) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.580 ( -5.599 6.004 0.000) 8.210 0.591 ( -7.726 5.239 0.000) 9.335 0.819 ( -8.029 -5.019 0.000) 9.469 0.847 ( 0.475 0.498 0.000) 0.689 0.951 ( -8.091 -4.904 0.000) 9.461 0.991 ( 8.894 0.629 0.000) 8.916 1.064 ( -7.063 7.356 0.000) 10.198 1.138 ( -4.257 0.552 0.000) 4.293 1.216 ( 1.761 4.013 0.000) 4.382 1.273 ( 1.679 0.285 0.000) 1.703 1.357 ( -1.253 5.294 0.000) 5.440 1.423 ( -0.761 7.581 0.000) 7.619 1.490 ( 0.192 -6.050 0.000) 6.053 1.511 ( -2.421 -2.034 0.000) 3.163 1.590 ( 0.837 -0.851 0.000) 1.193 1.644 ( 0.506 -7.607 0.000) 7.623 1.732 ( 2.528 -12.384 0.000) 12.640 1.747 ( 0.616 2.055 0.000) 2.146 1.835 ( -0.569 3.294 0.000) 3.343 1.886 ( -0.979 2.694 0.000) 2.866 1.930 ( -2.939 -1.730 0.000) 3.411 1.949 ( 1.685 -1.437 0.000) 2.215 2.042 ( 3.161 1.346 0.000) 3.436 2.045 ( 0.209 -0.655 0.000) 0.687 2.070 ( -0.624 -1.942 0.000) 2.039 2.117 ( 3.004 -0.950 0.000) 3.151 2.191 ( -3.832 -1.511 0.000) 4.119 2.325 ( -2.713 5.041 0.000) 5.725 2.377 ( 5.140 -0.505 0.000) 5.165 2.393 ( -0.887 -0.704 0.000) 1.132 2.397 ( 5.287 -2.542 0.000) 5.867 2.536 ( -0.023 3.528 0.000) 3.528 2.586 ( -1.006 -2.383 0.000) 2.587 2.593 ( -4.901 -2.118 0.000) 5.339 2.639 ( -1.428 2.602 0.000) 2.968 2.691 ( -4.273 -0.121 0.000) 4.274 2.732 ( -2.292 -1.184 0.000) 2.580 2.759 ( -2.541 2.882 0.000) 3.842 2.790 ( -4.638 4.225 0.000) 6.274 2.800 ( 1.317 -2.887 0.000) 3.173 2.892 ( -1.505 -2.311 0.000) 2.758 2.895 ( -1.436 -2.255 0.000) 2.673 2.972 ( -0.405 3.245 0.000) 3.270 2.983 ( 3.323 -0.104 0.000) 3.325 3.048 ( 1.141 -1.670 0.000) 2.023 3.060 ( 4.406 -0.764 0.000) 4.472 3.077 ( 3.714 1.924 0.000) 4.182 3.213 ( 3.593 5.156 0.000) 6.284 3.313 ( -1.756 -1.622 0.000) 2.391 3.443 ( 4.702 0.094 0.000) 4.703 3.530 ( -0.696 -1.086 0.000) 1.290 3.571 ( 0.779 -0.492 0.000) 0.921 3.577 ( -1.057 -0.736 0.000) 1.288 3.696 ( 2.788 -0.584 0.000) 2.849 3.756 ( 0.891 -2.136 0.000) 2.314 3.798 ( -1.543 2.511 0.000) 2.948 3.807 ( -2.393 1.059 0.000) 2.616 3.834 ( -4.292 -1.155 0.000) 4.445 3.891 ( -3.699 1.517 0.000) 3.998 3.945 ( 1.579 -2.828 0.000) 3.239 3.962 ( -8.348 -0.251 0.000) 8.352 4.012 ( -8.068 -0.509 0.000) 8.084 4.114 ( 5.034 -0.071 0.000) 5.034 4.123 ( 3.924 0.092 0.000) 3.925 4.243 ( 2.565 1.490 0.000) 2.966 4.364 ( 6.759 -1.282 0.000) 6.880 5.032 ( -0.149 0.271 0.000) 0.309 5.035 ( 0.100 -0.225 0.000) 0.246 5.232 ( -1.476 -0.166 0.000) 1.486 5.316 ( 2.258 -0.125 0.000) 2.261 5.368 ( -0.876 0.324 0.000) 0.934 5.390 ( -0.720 0.133 0.000) 0.732 5.391 ( 0.829 -1.469 0.000) 1.687 5.411 ( -0.034 -0.954 0.000) 0.954 5.731 ( -0.308 0.036 0.000) 0.310 5.731 ( -0.282 -0.200 0.000) 0.346 6.465 ( -1.083 0.689 0.000) 1.284 6.571 ( 4.929 2.555 0.000) 5.551 6.822 ( -1.369 -0.070 0.000) 1.371 6.882 ( 2.120 -3.197 0.000) 3.836 6.939 ( -2.044 0.060 0.000) 2.045 7.027 ( 1.449 0.204 0.000) 1.463 7.032 ( 0.459 -0.366 0.000) 0.587 7.044 ( 0.294 0.157 0.000) 0.333 7.430 ( -0.887 -0.708 0.000) 1.135 7.499 ( 1.036 1.230 0.000) 1.608 7.544 ( -0.762 0.905 0.000) 1.183 7.550 ( -0.015 -3.084 0.000) 3.084 7.569 ( -1.562 0.003 0.000) 1.562 7.642 ( 1.722 -0.302 0.000) 1.748 ======================= Grid point 11 (8/52) ======================= q-point: (-0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.367 ( -9.799 8.111 0.000) 12.721 0.375 ( -7.863 12.493 0.000) 14.761 0.698 ( -6.844 -6.472 0.000) 9.420 0.708 ( -12.754 13.870 0.000) 18.842 0.800 ( -9.593 -2.569 0.000) 9.931 0.919 ( 0.949 -1.872 0.000) 2.099 0.999 ( -4.608 1.461 0.000) 4.834 1.170 ( 6.222 2.107 0.000) 6.569 1.210 ( -0.325 6.958 0.000) 6.966 1.261 ( -0.284 8.311 0.000) 8.315 1.305 ( -1.167 -2.182 0.000) 2.474 1.337 ( -1.663 6.789 0.000) 6.990 1.515 ( 0.740 0.425 0.000) 0.853 1.553 ( 0.576 -7.410 0.000) 7.432 1.638 ( 1.870 -1.956 0.000) 2.706 1.679 ( -1.730 -7.122 0.000) 7.329 1.773 ( 2.696 -1.042 0.000) 2.890 1.846 ( 2.840 -9.518 0.000) 9.933 1.873 ( 1.574 -0.133 0.000) 1.580 1.892 ( 1.943 -1.736 0.000) 2.605 1.949 ( 2.611 -11.374 0.000) 11.669 1.956 ( -0.461 1.292 0.000) 1.372 2.033 ( -0.558 1.088 0.000) 1.223 2.055 ( -2.739 -1.529 0.000) 3.137 2.092 ( 1.872 1.030 0.000) 2.136 2.133 ( -3.338 -1.543 0.000) 3.678 2.178 ( 2.467 -0.709 0.000) 2.567 2.220 ( -3.451 2.018 0.000) 3.997 2.411 ( 1.334 -0.595 0.000) 1.461 2.439 ( 0.791 1.303 0.000) 1.524 2.487 ( 0.425 0.688 0.000) 0.809 2.521 ( -2.203 -1.937 0.000) 2.934 2.550 ( 1.195 -0.260 0.000) 1.223 2.565 ( -3.722 -0.216 0.000) 3.729 2.582 ( -3.348 1.990 0.000) 3.895 2.604 ( 2.047 -1.052 0.000) 2.302 2.657 ( -3.422 4.209 0.000) 5.425 2.659 ( -3.212 0.768 0.000) 3.303 2.732 ( -0.711 -0.447 0.000) 0.840 2.815 ( -2.050 3.448 0.000) 4.012 2.850 ( -2.601 -0.327 0.000) 2.622 2.923 ( 2.481 -1.761 0.000) 3.042 2.949 ( 0.325 -1.089 0.000) 1.136 3.039 ( 1.446 -0.803 0.000) 1.654 3.104 ( 3.457 0.411 0.000) 3.481 3.135 ( 2.947 1.394 0.000) 3.260 3.190 ( 6.336 -0.211 0.000) 6.339 3.201 ( -1.222 5.552 0.000) 5.685 3.267 ( -4.139 -2.143 0.000) 4.661 3.512 ( -0.878 -0.366 0.000) 0.951 3.530 ( 3.207 -0.053 0.000) 3.207 3.577 ( -0.083 -0.874 0.000) 0.878 3.624 ( 2.422 -2.727 0.000) 3.647 3.696 ( -3.003 -3.137 0.000) 4.342 3.723 ( -3.803 0.383 0.000) 3.823 3.734 ( -3.998 0.483 0.000) 4.027 3.765 ( -3.369 0.832 0.000) 3.471 3.803 ( 1.970 -0.534 0.000) 2.041 3.825 ( -3.741 0.068 0.000) 3.741 3.858 ( 2.233 5.286 0.000) 5.738 3.872 ( -4.396 -0.470 0.000) 4.421 4.061 ( 7.635 -1.577 0.000) 7.796 4.191 ( 2.619 0.166 0.000) 2.624 4.200 ( 2.792 -0.185 0.000) 2.799 4.240 ( -1.616 0.522 0.000) 1.698 4.484 ( 3.927 -2.305 0.000) 4.553 5.028 ( -0.015 0.519 0.000) 0.519 5.038 ( 0.042 -0.230 0.000) 0.233 5.213 ( -0.594 -0.428 0.000) 0.732 5.352 ( -0.510 0.055 0.000) 0.513 5.355 ( 1.375 0.016 0.000) 1.375 5.379 ( -0.317 0.007 0.000) 0.317 5.401 ( -1.909 -2.324 0.000) 3.007 5.427 ( 1.022 -2.664 0.000) 2.854 5.725 ( -0.219 0.054 0.000) 0.225 5.727 ( -0.270 -0.354 0.000) 0.445 6.442 ( -0.575 1.113 0.000) 1.253 6.669 ( 8.390 7.740 0.000) 11.414 6.809 ( -0.396 -0.959 0.000) 1.038 6.905 ( -1.195 0.042 0.000) 1.196 6.944 ( 1.041 -4.184 0.000) 4.312 7.047 ( 0.124 0.280 0.000) 0.307 7.051 ( 0.637 0.229 0.000) 0.677 7.052 ( 1.516 -1.098 0.000) 1.872 7.421 ( -0.411 -0.615 0.000) 0.739 7.506 ( -1.330 -2.904 0.000) 3.194 7.530 ( -0.191 0.669 0.000) 0.696 7.544 ( -0.824 -0.062 0.000) 0.827 7.551 ( -2.001 -2.915 0.000) 3.536 7.672 ( 0.969 -0.397 0.000) 1.047 ======================= Grid point 12 (9/52) ======================= q-point: (-0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.160 ( 0.000 13.027 0.000) 13.027 0.178 ( 0.000 14.485 0.000) 14.485 0.365 ( 0.000 31.367 0.000) 31.367 0.651 ( -0.000 -4.603 0.000) 4.603 0.742 ( -0.000 -8.193 0.000) 8.193 0.943 ( -0.000 -1.984 0.000) 1.984 0.943 ( 0.000 0.347 0.000) 0.347 1.139 ( 0.000 8.741 0.000) 8.741 1.208 ( 0.000 7.037 0.000) 7.037 1.225 ( 0.000 2.925 0.000) 2.925 1.282 ( 0.000 4.303 0.000) 4.303 1.314 ( -0.000 -3.786 0.000) 3.786 1.509 ( 0.000 3.883 0.000) 3.883 1.593 ( -0.000 -5.815 0.000) 5.815 1.665 ( -0.000 -1.542 0.000) 1.542 1.686 ( -0.000 -3.864 0.000) 3.864 1.848 ( -0.000 -6.461 0.000) 6.461 1.848 ( 0.000 2.391 0.000) 2.391 1.911 ( 0.000 3.008 0.000) 3.008 1.983 ( 0.000 2.460 0.000) 2.460 1.991 ( -0.000 -4.138 0.000) 4.138 1.993 ( -0.000 -3.145 0.000) 3.145 2.031 ( -0.000 -0.143 0.000) 0.143 2.054 ( -0.000 -21.148 0.000) 21.148 2.081 ( -0.000 -0.671 0.000) 0.671 2.106 ( 0.000 0.840 0.000) 0.840 2.180 ( 0.000 1.542 0.000) 1.542 2.215 ( -0.000 -1.108 0.000) 1.108 2.416 ( 0.000 2.907 0.000) 2.907 2.443 ( -0.000 -1.637 0.000) 1.637 2.492 ( -0.000 -2.013 0.000) 2.013 2.493 ( 0.000 1.770 0.000) 1.770 2.521 ( -0.000 -0.736 0.000) 0.736 2.527 ( 0.000 2.892 0.000) 2.892 2.549 ( -0.000 -1.376 0.000) 1.376 2.563 ( 0.000 7.882 0.000) 7.882 2.643 ( -0.000 -0.646 0.000) 0.646 2.712 ( 0.000 0.195 0.000) 0.195 2.727 ( -0.000 -0.810 0.000) 0.810 2.729 ( 0.000 0.746 0.000) 0.746 2.819 ( 0.000 0.443 0.000) 0.443 2.971 ( -0.000 -0.125 0.000) 0.125 2.999 ( -0.000 -4.630 0.000) 4.630 3.057 ( -0.000 -0.522 0.000) 0.522 3.117 ( -0.000 -0.735 0.000) 0.735 3.145 ( 0.000 0.252 0.000) 0.252 3.171 ( -0.000 -0.025 0.000) 0.025 3.172 ( 0.000 8.918 0.000) 8.918 3.272 ( -0.000 -0.417 0.000) 0.417 3.505 ( -0.000 -0.397 0.000) 0.397 3.561 ( 0.000 0.132 0.000) 0.132 3.578 ( 0.000 0.136 0.000) 0.136 3.649 ( -0.000 -0.612 0.000) 0.612 3.671 ( -0.000 -0.877 0.000) 0.877 3.680 ( 0.000 1.249 0.000) 1.249 3.709 ( 0.000 0.314 0.000) 0.314 3.710 ( -0.000 -7.889 0.000) 7.889 3.799 ( -0.000 -0.641 0.000) 0.641 3.828 ( -0.000 -0.326 0.000) 0.326 3.836 ( 0.000 0.339 0.000) 0.339 3.871 ( 0.000 4.879 0.000) 4.879 4.211 ( 0.000 0.007 0.000) 0.007 4.217 ( 0.000 0.123 0.000) 0.123 4.222 ( 0.000 0.004 0.000) 0.004 4.230 ( -0.000 -0.133 0.000) 0.133 4.566 ( -0.000 -6.400 0.000) 6.400 5.027 ( 0.000 0.782 0.000) 0.782 5.039 ( -0.000 -0.191 0.000) 0.191 5.211 ( -0.000 -0.459 0.000) 0.459 5.347 ( -0.000 -0.031 0.000) 0.031 5.350 ( -0.000 -0.022 0.000) 0.022 5.369 ( 0.000 0.053 0.000) 0.053 5.377 ( -0.000 -0.037 0.000) 0.037 5.457 ( -0.000 -2.631 0.000) 2.631 5.722 ( 0.000 0.106 0.000) 0.106 5.726 ( -0.000 -0.355 0.000) 0.355 6.430 ( 0.000 1.010 0.000) 1.010 6.812 ( -0.000 -1.055 0.000) 1.055 6.892 ( 0.000 0.012 0.000) 0.012 6.901 ( -0.000 -0.145 0.000) 0.145 6.923 ( -0.000 -1.161 0.000) 1.161 7.041 ( -0.000 -0.144 0.000) 0.144 7.047 ( 0.000 0.305 0.000) 0.305 7.088 ( -0.000 -1.654 0.000) 1.654 7.400 ( 0.000 0.396 0.000) 0.396 7.421 ( -0.000 -0.480 0.000) 0.480 7.526 ( 0.000 0.477 0.000) 0.477 7.536 ( -0.000 -0.068 0.000) 0.068 7.540 ( -0.000 -0.362 0.000) 0.362 7.684 ( -0.000 -0.343 0.000) 0.343 ======================= Grid point 15 (10/52) ======================= q-point: (-0.67 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.624 ( -1.465 0.000 0.000) 1.465 0.630 ( -6.795 0.000 0.000) 6.795 0.782 ( -9.243 0.000 0.000) 9.243 0.878 ( 1.025 -0.000 0.000) 1.025 0.889 ( -11.466 0.000 0.000) 11.466 0.997 ( 10.330 -0.000 0.000) 10.330 1.137 ( -4.858 0.000 0.000) 4.858 1.140 ( -5.303 0.000 0.000) 5.303 1.215 ( 5.331 -0.000 0.000) 5.331 1.273 ( 1.864 -0.000 0.000) 1.864 1.405 ( 2.772 -0.000 0.000) 2.772 1.470 ( -1.522 0.000 0.000) 1.522 1.484 ( -6.304 0.000 0.000) 6.304 1.491 ( 0.640 -0.000 0.000) 0.640 1.589 ( 0.386 -0.000 0.000) 0.386 1.601 ( -2.560 0.000 0.000) 2.560 1.603 ( 0.739 -0.000 0.000) 0.739 1.756 ( 0.312 -0.000 0.000) 0.312 1.864 ( -1.908 0.000 0.000) 1.908 1.910 ( -2.191 0.000 0.000) 2.191 1.921 ( -2.742 0.000 0.000) 2.742 1.942 ( 1.892 -0.000 0.000) 1.892 2.008 ( 2.044 -0.000 0.000) 2.044 2.057 ( 2.179 -0.000 0.000) 2.179 2.073 ( -0.989 0.000 0.000) 0.989 2.110 ( 4.417 -0.000 0.000) 4.417 2.179 ( -3.703 0.000 0.000) 3.703 2.365 ( 6.644 -0.000 0.000) 6.644 2.366 ( -5.773 0.000 0.000) 5.773 2.387 ( 1.709 -0.000 0.000) 1.709 2.388 ( 3.791 -0.000 0.000) 3.791 2.556 ( -1.651 0.000 0.000) 1.651 2.565 ( -0.953 0.000 0.000) 0.953 2.580 ( -4.854 0.000 0.000) 4.854 2.660 ( -1.063 0.000 0.000) 1.063 2.692 ( -2.127 0.000 0.000) 2.127 2.723 ( -4.406 0.000 0.000) 4.406 2.776 ( -0.258 0.000 0.000) 0.258 2.787 ( 2.171 -0.000 0.000) 2.171 2.829 ( -5.751 0.000 0.000) 5.751 2.868 ( 0.590 -0.000 0.000) 0.590 2.869 ( -2.839 0.000 0.000) 2.839 2.992 ( -2.103 0.000 0.000) 2.103 2.993 ( 1.678 -0.000 0.000) 1.678 3.028 ( 3.181 -0.000 0.000) 3.181 3.056 ( 5.696 -0.000 0.000) 5.696 3.090 ( 2.865 -0.000 0.000) 2.865 3.250 ( 5.346 -0.000 0.000) 5.346 3.302 ( -2.061 0.000 0.000) 2.061 3.444 ( 4.578 -0.000 0.000) 4.578 3.523 ( -0.168 0.000 0.000) 0.168 3.560 ( -2.061 0.000 0.000) 2.061 3.573 ( -1.426 0.000 0.000) 1.426 3.694 ( 2.920 -0.000 0.000) 2.920 3.745 ( 2.605 -0.000 0.000) 2.605 3.809 ( -0.750 0.000 0.000) 0.750 3.818 ( -4.046 0.000 0.000) 4.046 3.826 ( -3.439 0.000 0.000) 3.439 3.913 ( -0.574 0.000 0.000) 0.574 3.914 ( -2.053 0.000 0.000) 2.053 3.961 ( -8.078 0.000 0.000) 8.078 4.008 ( -8.072 0.000 0.000) 8.072 4.114 ( 5.174 -0.000 0.000) 5.174 4.123 ( 3.705 -0.000 0.000) 3.705 4.255 ( 2.497 -0.000 0.000) 2.497 4.353 ( 6.388 -0.000 0.000) 6.388 5.033 ( 0.110 -0.000 0.000) 0.110 5.034 ( -0.119 0.000 0.000) 0.119 5.231 ( -1.545 0.000 0.000) 1.545 5.315 ( 2.277 -0.000 0.000) 2.277 5.370 ( -1.007 0.000 0.000) 1.007 5.382 ( 0.614 -0.000 0.000) 0.614 5.391 ( -0.774 0.000 0.000) 0.774 5.404 ( -0.298 0.000 0.000) 0.298 5.730 ( -0.318 0.000 0.000) 0.318 5.731 ( -0.321 0.000 0.000) 0.321 6.470 ( -0.928 0.000 0.000) 0.928 6.588 ( 6.112 -0.000 0.000) 6.112 6.822 ( -1.714 0.000 0.000) 1.714 6.860 ( 1.454 -0.000 0.000) 1.454 6.939 ( -2.045 0.000 0.000) 2.045 7.028 ( -0.109 0.000 0.000) 0.109 7.030 ( 1.956 -0.000 0.000) 1.956 7.045 ( 0.309 -0.000 0.000) 0.309 7.426 ( -0.809 0.000 0.000) 0.809 7.518 ( -1.152 0.000 0.000) 1.152 7.519 ( 1.568 -0.000 0.000) 1.568 7.550 ( -0.905 0.000 0.000) 0.905 7.569 ( -1.596 0.000 0.000) 1.596 7.639 ( 1.682 -0.000 0.000) 1.682 ======================= Grid point 17 (11/52) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.461 ( -7.526 6.435 0.000) 9.902 0.525 ( -6.344 10.955 0.000) 12.659 0.619 ( -7.485 -5.678 0.000) 9.395 0.672 ( -9.697 -8.393 0.000) 12.825 0.897 ( 0.292 -0.346 0.000) 0.453 0.980 ( -5.171 16.516 0.000) 17.307 1.017 ( -5.129 1.041 0.000) 5.234 1.184 ( 7.242 0.279 0.000) 7.248 1.281 ( -0.940 -0.791 0.000) 1.229 1.285 ( 1.538 4.114 0.000) 4.393 1.367 ( -1.608 7.275 0.000) 7.451 1.431 ( -1.776 6.235 0.000) 6.483 1.473 ( -0.154 -3.042 0.000) 3.045 1.491 ( 2.442 -4.084 0.000) 4.758 1.570 ( -1.350 -9.754 0.000) 9.847 1.626 ( 2.849 -0.034 0.000) 2.849 1.631 ( -2.751 -16.222 0.000) 16.454 1.764 ( 0.484 -0.402 0.000) 0.629 1.883 ( -0.364 -0.089 0.000) 0.374 1.885 ( -0.580 0.249 0.000) 0.631 1.902 ( 4.076 -0.148 0.000) 4.078 1.970 ( 1.028 0.726 0.000) 1.258 2.025 ( -1.200 -1.709 0.000) 2.088 2.052 ( -1.120 0.718 0.000) 1.330 2.102 ( 2.056 0.370 0.000) 2.089 2.116 ( -3.226 -0.888 0.000) 3.346 2.174 ( 1.816 0.025 0.000) 1.816 2.240 ( -4.710 0.999 0.000) 4.814 2.410 ( 0.731 0.214 0.000) 0.762 2.446 ( 1.745 0.087 0.000) 1.748 2.485 ( -2.026 -0.528 0.000) 2.094 2.510 ( -0.474 0.426 0.000) 0.637 2.529 ( 3.639 -2.118 0.000) 4.211 2.555 ( -0.436 -0.957 0.000) 1.052 2.611 ( -4.490 2.552 0.000) 5.165 2.613 ( -0.903 0.973 0.000) 1.327 2.652 ( -3.523 -1.672 0.000) 3.900 2.714 ( -2.073 3.912 0.000) 4.427 2.733 ( -2.385 0.321 0.000) 2.407 2.838 ( -1.890 0.081 0.000) 1.892 2.850 ( -1.074 0.166 0.000) 1.087 2.904 ( 4.435 -0.401 0.000) 4.453 2.931 ( -1.803 -1.520 0.000) 2.358 3.032 ( 1.452 -0.264 0.000) 1.476 3.105 ( 3.604 -0.081 0.000) 3.605 3.143 ( 2.838 0.239 0.000) 2.848 3.189 ( 5.836 -0.007 0.000) 5.836 3.218 ( -6.859 -0.815 0.000) 6.907 3.310 ( 1.950 5.345 0.000) 5.690 3.509 ( -0.891 -0.165 0.000) 0.906 3.530 ( 3.292 -0.019 0.000) 3.292 3.558 ( 0.457 -5.337 0.000) 5.356 3.569 ( 0.430 -0.378 0.000) 0.572 3.684 ( -3.124 0.003 0.000) 3.124 3.726 ( -4.984 0.086 0.000) 4.985 3.738 ( -3.672 0.252 0.000) 3.681 3.772 ( -3.507 0.300 0.000) 3.520 3.797 ( 2.156 -0.304 0.000) 2.177 3.832 ( -3.611 0.795 0.000) 3.698 3.862 ( -4.420 -0.856 0.000) 4.502 3.918 ( 1.923 3.797 0.000) 4.257 4.034 ( 11.007 -2.275 0.000) 11.239 4.193 ( 2.616 0.205 0.000) 2.624 4.197 ( 2.800 -0.215 0.000) 2.808 4.247 ( -2.255 0.535 0.000) 2.318 4.450 ( 2.154 -2.224 0.000) 3.096 5.033 ( 0.134 0.251 0.000) 0.284 5.035 ( 0.058 -0.110 0.000) 0.124 5.209 ( -0.689 -0.216 0.000) 0.722 5.353 ( -0.604 0.028 0.000) 0.605 5.355 ( 1.448 0.010 0.000) 1.448 5.380 ( -0.364 0.004 0.000) 0.364 5.383 ( -1.964 -0.669 0.000) 2.075 5.400 ( 0.734 -1.377 0.000) 1.560 5.723 ( -0.316 -0.173 0.000) 0.360 5.726 ( -0.186 0.028 0.000) 0.188 6.454 ( -0.487 0.576 0.000) 0.754 6.740 ( 9.512 3.696 0.000) 10.205 6.799 ( -0.685 -0.503 0.000) 0.850 6.897 ( 1.147 -2.887 0.000) 3.106 6.905 ( -1.214 0.018 0.000) 1.215 7.039 ( 1.131 -0.647 0.000) 1.303 7.050 ( 0.181 0.145 0.000) 0.232 7.055 ( 0.272 0.115 0.000) 0.295 7.416 ( -0.334 -0.277 0.000) 0.434 7.473 ( -3.708 -1.586 0.000) 4.032 7.537 ( -0.327 0.318 0.000) 0.456 7.537 ( -0.030 -0.270 0.000) 0.272 7.544 ( -0.840 -0.045 0.000) 0.841 7.668 ( 0.972 -0.208 0.000) 0.994 ======================= Grid point 18 (12/52) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.307 ( 0.000 11.237 0.000) 11.237 0.344 ( 0.000 13.150 0.000) 13.150 0.576 ( -0.000 -7.351 0.000) 7.351 0.627 ( -0.000 -10.515 0.000) 10.515 0.748 ( 0.000 31.492 0.000) 31.492 0.919 ( -0.000 -1.643 0.000) 1.643 0.954 ( 0.000 1.127 0.000) 1.127 1.249 ( 0.000 8.625 0.000) 8.625 1.260 ( 0.000 2.188 0.000) 2.188 1.273 ( -0.000 -2.290 0.000) 2.290 1.308 ( 0.000 8.082 0.000) 8.082 1.358 ( 0.000 8.185 0.000) 8.185 1.509 ( -0.000 -7.554 0.000) 7.554 1.534 ( -0.000 -0.547 0.000) 0.547 1.616 ( -0.000 -7.697 0.000) 7.697 1.659 ( 0.000 0.926 0.000) 0.926 1.746 ( -0.000 -28.116 0.000) 28.116 1.784 ( -0.000 -3.422 0.000) 3.422 1.873 ( 0.000 1.573 0.000) 1.573 1.909 ( -0.000 -4.373 0.000) 4.373 1.960 ( -0.000 -1.947 0.000) 1.947 1.974 ( 0.000 2.540 0.000) 2.540 2.001 ( 0.000 0.660 0.000) 0.660 2.030 ( -0.000 -0.102 0.000) 0.102 2.070 ( -0.000 -0.963 0.000) 0.963 2.119 ( 0.000 1.198 0.000) 1.198 2.194 ( 0.000 0.546 0.000) 0.546 2.198 ( -0.000 -1.429 0.000) 1.429 2.425 ( -0.000 -1.018 0.000) 1.018 2.450 ( 0.000 2.102 0.000) 2.102 2.466 ( -0.000 -1.831 0.000) 1.831 2.506 ( -0.000 -1.179 0.000) 1.179 2.525 ( 0.000 3.194 0.000) 3.194 2.538 ( -0.000 -0.516 0.000) 0.516 2.557 ( 0.000 1.663 0.000) 1.663 2.622 ( -0.000 -2.479 0.000) 2.479 2.658 ( 0.000 7.048 0.000) 7.048 2.714 ( 0.000 0.189 0.000) 0.189 2.715 ( -0.000 -0.976 0.000) 0.976 2.739 ( 0.000 0.663 0.000) 0.663 2.833 ( 0.000 1.619 0.000) 1.619 2.946 ( -0.000 -4.015 0.000) 4.015 2.970 ( -0.000 -0.128 0.000) 0.128 3.049 ( -0.000 -0.584 0.000) 0.584 3.107 ( -0.000 -0.760 0.000) 0.760 3.148 ( 0.000 0.208 0.000) 0.208 3.171 ( -0.000 -0.035 0.000) 0.035 3.266 ( -0.000 -0.484 0.000) 0.484 3.282 ( 0.000 8.715 0.000) 8.715 3.500 ( -0.000 -0.385 0.000) 0.385 3.563 ( 0.000 0.106 0.000) 0.106 3.580 ( 0.000 0.089 0.000) 0.089 3.611 ( -0.000 -8.106 0.000) 8.106 3.643 ( -0.000 -0.296 0.000) 0.296 3.660 ( -0.000 -0.766 0.000) 0.766 3.694 ( 0.000 0.971 0.000) 0.971 3.712 ( 0.000 0.207 0.000) 0.207 3.798 ( 0.000 0.512 0.000) 0.512 3.823 ( -0.000 -0.379 0.000) 0.379 3.834 ( -0.000 -0.770 0.000) 0.770 3.921 ( 0.000 3.294 0.000) 3.294 4.211 ( 0.000 0.016 0.000) 0.016 4.219 ( 0.000 0.204 0.000) 0.204 4.222 ( -0.000 -0.002 0.000) 0.002 4.228 ( -0.000 -0.217 0.000) 0.217 4.480 ( -0.000 -6.672 0.000) 6.672 5.035 ( 0.000 0.502 0.000) 0.502 5.037 ( -0.000 -0.178 0.000) 0.178 5.205 ( -0.000 -0.464 0.000) 0.464 5.346 ( -0.000 -0.032 0.000) 0.032 5.349 ( -0.000 -0.020 0.000) 0.020 5.370 ( 0.000 0.053 0.000) 0.053 5.376 ( -0.000 -0.036 0.000) 0.036 5.422 ( -0.000 -2.620 0.000) 2.620 5.721 ( -0.000 -0.346 0.000) 0.346 5.724 ( 0.000 0.084 0.000) 0.084 6.443 ( 0.000 1.056 0.000) 1.056 6.798 ( -0.000 -1.110 0.000) 1.110 6.892 ( 0.000 0.014 0.000) 0.014 6.899 ( -0.000 -0.145 0.000) 0.145 6.908 ( -0.000 -1.154 0.000) 1.154 7.039 ( -0.000 -0.141 0.000) 0.141 7.051 ( 0.000 0.306 0.000) 0.306 7.066 ( -0.000 -1.658 0.000) 1.658 7.406 ( 0.000 0.417 0.000) 0.417 7.415 ( -0.000 -0.437 0.000) 0.437 7.532 ( 0.000 0.432 0.000) 0.432 7.535 ( -0.000 -0.387 0.000) 0.387 7.535 ( -0.000 -0.068 0.000) 0.068 7.680 ( -0.000 -0.340 0.000) 0.340 ======================= Grid point 24 (13/52) ======================= q-point: ( 0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.400 ( 0.000 0.000 0.000) 0.000 0.488 ( -0.000 -0.000 0.000) 0.000 0.498 ( 0.000 0.000 0.000) 0.000 0.507 ( 0.000 0.000 0.000) 0.000 0.909 ( 0.000 0.000 0.000) 0.000 0.962 ( 0.000 0.000 0.000) 0.000 1.008 ( 0.000 0.000 0.000) 0.000 1.257 ( 0.000 0.000 0.000) 0.000 1.272 ( 0.000 0.000 0.000) 0.000 1.316 ( 0.000 0.000 0.000) 0.000 1.372 ( 0.000 0.000 0.000) 0.000 1.441 ( 0.000 0.000 0.000) 0.000 1.445 ( 0.000 0.000 0.000) 0.000 1.506 ( 0.000 0.000 0.000) 0.000 1.515 ( -0.000 -0.000 0.000) 0.000 1.538 ( 0.000 0.000 0.000) 0.000 1.672 ( 0.000 0.000 0.000) 0.000 1.766 ( 0.000 0.000 0.000) 0.000 1.873 ( 0.000 0.000 0.000) 0.000 1.883 ( 0.000 0.000 0.000) 0.000 1.949 ( 0.000 0.000 0.000) 0.000 1.995 ( 0.000 0.000 0.000) 0.000 2.004 ( 0.000 0.000 0.000) 0.000 2.029 ( 0.000 0.000 0.000) 0.000 2.064 ( 0.000 0.000 0.000) 0.000 2.128 ( 0.000 0.000 0.000) 0.000 2.188 ( 0.000 0.000 0.000) 0.000 2.196 ( 0.000 0.000 0.000) 0.000 2.420 ( 0.000 0.000 0.000) 0.000 2.454 ( 0.000 0.000 0.000) 0.000 2.460 ( 0.000 0.000 0.000) 0.000 2.501 ( 0.000 0.000 0.000) 0.000 2.534 ( 0.000 0.000 0.000) 0.000 2.555 ( 0.000 0.000 0.000) 0.000 2.560 ( -0.000 -0.000 0.000) 0.000 2.603 ( 0.000 0.000 0.000) 0.000 2.707 ( 0.000 0.000 0.000) 0.000 2.708 ( 0.000 0.000 0.000) 0.000 2.715 ( -0.000 -0.000 0.000) 0.000 2.743 ( 0.000 0.000 0.000) 0.000 2.845 ( 0.000 0.000 0.000) 0.000 2.916 ( 0.000 0.000 0.000) 0.000 2.969 ( 0.000 0.000 0.000) 0.000 3.045 ( 0.000 0.000 0.000) 0.000 3.102 ( 0.000 0.000 0.000) 0.000 3.149 ( 0.000 0.000 0.000) 0.000 3.170 ( 0.000 0.000 0.000) 0.000 3.263 ( 0.000 0.000 0.000) 0.000 3.349 ( 0.000 0.000 0.000) 0.000 3.498 ( 0.000 0.000 0.000) 0.000 3.548 ( 0.000 0.000 0.000) 0.000 3.563 ( 0.000 0.000 0.000) 0.000 3.580 ( 0.000 0.000 0.000) 0.000 3.642 ( 0.000 0.000 0.000) 0.000 3.655 ( 0.000 0.000 0.000) 0.000 3.700 ( 0.000 0.000 0.000) 0.000 3.713 ( 0.000 0.000 0.000) 0.000 3.804 ( 0.000 0.000 0.000) 0.000 3.820 ( 0.000 0.000 0.000) 0.000 3.825 ( -0.000 -0.000 0.000) 0.000 3.943 ( 0.000 0.000 0.000) 0.000 4.211 ( 0.000 0.000 0.000) 0.000 4.221 ( 0.000 0.000 0.000) 0.000 4.222 ( 0.000 0.000 0.000) 0.000 4.226 ( 0.000 0.000 0.000) 0.000 4.435 ( 0.000 0.000 0.000) 0.000 5.036 ( 0.000 0.000 0.000) 0.000 5.038 ( 0.000 0.000 0.000) 0.000 5.202 ( 0.000 0.000 0.000) 0.000 5.346 ( 0.000 0.000 0.000) 0.000 5.349 ( 0.000 0.000 0.000) 0.000 5.370 ( 0.000 0.000 0.000) 0.000 5.376 ( 0.000 0.000 0.000) 0.000 5.405 ( 0.000 0.000 0.000) 0.000 5.719 ( 0.000 0.000 0.000) 0.000 5.724 ( 0.000 0.000 0.000) 0.000 6.451 ( 0.000 0.000 0.000) 0.000 6.790 ( 0.000 0.000 0.000) 0.000 6.892 ( 0.000 0.000 0.000) 0.000 6.898 ( 0.000 0.000 0.000) 0.000 6.900 ( 0.000 0.000 0.000) 0.000 7.038 ( 0.000 0.000 0.000) 0.000 7.053 ( 0.000 0.000 0.000) 0.000 7.055 ( 0.000 0.000 0.000) 0.000 7.408 ( 0.000 0.000 0.000) 0.000 7.412 ( 0.000 0.000 0.000) 0.000 7.532 ( 0.000 0.000 0.000) 0.000 7.534 ( 0.000 0.000 0.000) 0.000 7.535 ( 0.000 0.000 0.000) 0.000 7.677 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 41 (14/52) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.250 ( 0.000 0.000 12.411) 12.411 0.268 ( 0.000 0.000 12.489) 12.489 0.542 ( 0.000 0.000 24.601) 24.601 0.790 ( 0.000 0.000 7.553) 7.553 0.860 ( 0.000 0.000 5.017) 5.017 0.941 ( 0.000 0.000 1.364) 1.364 1.007 ( 0.000 0.000 4.795) 4.795 1.028 ( 0.000 0.000 -3.979) 3.979 1.208 ( 0.000 0.000 0.095) 0.095 1.227 ( 0.000 0.000 2.422) 2.422 1.279 ( 0.000 0.000 2.170) 2.170 1.330 ( 0.000 0.000 -1.783) 1.783 1.458 ( 0.000 0.000 -1.562) 1.562 1.607 ( 0.000 0.000 -2.055) 2.055 1.685 ( 0.000 0.000 0.624) 0.624 1.728 ( 0.000 0.000 1.315) 1.315 1.821 ( 0.000 0.000 -0.405) 0.405 1.892 ( 0.000 0.000 -1.449) 1.449 1.912 ( 0.000 0.000 -6.893) 6.893 1.916 ( 0.000 0.000 1.709) 1.709 1.935 ( 0.000 0.000 -3.202) 3.202 2.017 ( 0.000 0.000 0.671) 0.671 2.019 ( 0.000 0.000 0.182) 0.182 2.025 ( 0.000 0.000 -4.049) 4.049 2.180 ( 0.000 0.000 -1.638) 1.638 2.195 ( 0.000 0.000 2.262) 2.262 2.241 ( 0.000 0.000 4.077) 4.077 2.303 ( 0.000 0.000 3.235) 3.235 2.413 ( 0.000 0.000 -0.580) 0.580 2.424 ( 0.000 0.000 -2.523) 2.523 2.455 ( 0.000 0.000 1.893) 1.893 2.460 ( 0.000 0.000 -0.698) 0.698 2.521 ( 0.000 0.000 -1.287) 1.287 2.538 ( 0.000 0.000 0.934) 0.934 2.570 ( 0.000 0.000 1.044) 1.044 2.578 ( 0.000 0.000 -1.233) 1.233 2.581 ( 0.000 0.000 4.169) 4.169 2.660 ( 0.000 0.000 1.424) 1.424 2.717 ( 0.000 0.000 -0.333) 0.333 2.818 ( 0.000 0.000 0.203) 0.203 2.873 ( 0.000 0.000 1.024) 1.024 2.907 ( 0.000 0.000 -5.640) 5.640 2.915 ( 0.000 0.000 2.915) 2.915 3.041 ( 0.000 0.000 -4.424) 4.424 3.102 ( 0.000 0.000 -2.933) 2.933 3.111 ( 0.000 0.000 -1.255) 1.255 3.111 ( 0.000 0.000 -5.572) 5.572 3.221 ( 0.000 0.000 -4.259) 4.259 3.257 ( 0.000 0.000 -0.451) 0.451 3.463 ( 0.000 0.000 -4.518) 4.518 3.555 ( 0.000 0.000 -0.945) 0.945 3.565 ( 0.000 0.000 -4.207) 4.207 3.601 ( 0.000 0.000 2.881) 2.881 3.679 ( 0.000 0.000 1.038) 1.038 3.749 ( 0.000 0.000 5.005) 5.005 3.751 ( 0.000 0.000 2.942) 2.942 3.765 ( 0.000 0.000 4.462) 4.462 3.810 ( 0.000 0.000 -0.617) 0.617 3.818 ( 0.000 0.000 2.266) 2.266 3.820 ( 0.000 0.000 -0.563) 0.563 3.880 ( 0.000 0.000 4.716) 4.716 4.076 ( 0.000 0.000 -3.446) 3.446 4.181 ( 0.000 0.000 -2.828) 2.828 4.196 ( 0.000 0.000 -2.509) 2.509 4.230 ( 0.000 0.000 0.542) 0.542 4.494 ( 0.000 0.000 -4.404) 4.404 5.022 ( 0.000 0.000 0.121) 0.121 5.040 ( 0.000 0.000 -0.081) 0.081 5.210 ( 0.000 0.000 -0.179) 0.179 5.352 ( 0.000 0.000 0.096) 0.096 5.365 ( 0.000 0.000 -0.988) 0.988 5.373 ( 0.000 0.000 0.416) 0.416 5.438 ( 0.000 0.000 -2.998) 2.998 5.438 ( 0.000 0.000 -0.504) 0.504 5.723 ( 0.000 0.000 0.115) 0.115 5.728 ( 0.000 0.000 -0.019) 0.019 6.418 ( 0.000 0.000 -0.380) 0.380 6.538 ( 0.000 0.000 -2.827) 2.827 6.824 ( 0.000 0.000 0.548) 0.548 6.920 ( 0.000 0.000 1.642) 1.642 6.989 ( 0.000 0.000 -1.412) 1.412 7.044 ( 0.000 0.000 0.149) 0.149 7.049 ( 0.000 0.000 0.255) 0.255 7.077 ( 0.000 0.000 -1.561) 1.561 7.400 ( 0.000 0.000 0.181) 0.181 7.419 ( 0.000 0.000 -0.380) 0.380 7.539 ( 0.000 0.000 0.236) 0.236 7.556 ( 0.000 0.000 1.292) 1.292 7.665 ( 0.000 0.000 -1.749) 1.749 7.718 ( 0.000 0.000 -1.037) 1.037 ======================= Grid point 42 (15/52) ======================= q-point: ( 0.17 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.377 ( 8.987 -3.286 9.014) 13.146 0.490 ( 10.889 -3.001 10.470) 15.402 0.671 ( 11.718 -6.035 13.540) 18.897 0.853 ( 5.302 2.171 7.883) 9.745 0.914 ( 5.915 3.334 1.483) 6.950 0.972 ( 1.487 1.458 4.159) 4.651 0.997 ( 1.607 0.807 2.100) 2.765 1.044 ( -1.656 -5.148 -4.339) 6.934 1.188 ( -2.794 -2.897 1.762) 4.394 1.218 ( 1.010 -2.409 2.180) 3.402 1.288 ( -0.221 -1.192 -0.081) 1.215 1.338 ( 0.986 0.749 0.893) 1.526 1.470 ( -0.144 -1.794 -2.319) 2.936 1.611 ( 0.947 2.786 -0.938) 3.088 1.677 ( -0.750 -0.444 1.013) 1.336 1.734 ( 1.482 3.459 0.262) 3.772 1.789 ( -4.942 -0.483 0.162) 4.968 1.834 ( -0.119 -0.743 -1.471) 1.652 1.862 ( -3.995 5.015 -3.969) 7.541 1.897 ( -1.975 0.421 -2.613) 3.302 1.952 ( -3.130 -1.353 -2.015) 3.961 1.963 ( -1.767 0.991 0.338) 2.054 2.007 ( -1.357 -1.099 -1.155) 2.094 2.044 ( 2.847 -0.944 -2.497) 3.902 2.130 ( -1.757 9.082 -1.247) 9.334 2.189 ( -0.300 -0.726 1.497) 1.690 2.227 ( -1.359 0.360 2.365) 2.751 2.303 ( -0.336 -0.788 5.559) 5.624 2.373 ( -2.216 -1.172 -2.886) 3.823 2.446 ( 2.021 -0.945 -0.511) 2.289 2.496 ( 2.323 0.562 -0.418) 2.426 2.502 ( -0.621 -0.130 0.510) 0.814 2.510 ( 0.720 -1.847 1.475) 2.471 2.570 ( 2.507 1.012 0.678) 2.787 2.579 ( 3.415 -0.835 -0.786) 3.602 2.619 ( 2.196 -0.567 1.502) 2.720 2.658 ( 1.983 0.547 1.882) 2.788 2.687 ( 2.528 1.397 2.536) 3.843 2.713 ( 3.598 -2.449 1.256) 4.530 2.824 ( -0.331 1.050 -0.757) 1.336 2.857 ( -0.794 0.714 -4.792) 4.910 2.886 ( 0.410 -1.739 -2.139) 2.787 2.905 ( -0.031 -0.153 3.801) 3.804 3.024 ( -1.754 -3.512 -2.595) 4.706 3.091 ( -1.324 0.910 -3.892) 4.211 3.126 ( 0.552 -2.144 -0.841) 2.368 3.154 ( 1.289 -0.217 1.626) 2.086 3.201 ( -2.128 0.176 -0.207) 2.145 3.280 ( 1.951 2.244 -2.378) 3.808 3.475 ( 1.172 0.127 -4.086) 4.253 3.539 ( -2.353 0.403 -0.702) 2.489 3.550 ( -1.427 -1.500 -2.394) 3.165 3.576 ( -0.629 0.092 -0.063) 0.639 3.706 ( 1.203 -0.488 -1.234) 1.791 3.738 ( -0.036 1.725 1.608) 2.358 3.762 ( 0.625 -0.266 2.278) 2.377 3.791 ( 1.207 -0.439 1.171) 1.738 3.811 ( 0.229 0.296 -0.407) 0.553 3.819 ( -0.023 0.265 0.106) 0.287 3.875 ( 5.653 -0.168 4.844) 7.447 3.916 ( 3.836 -0.121 4.163) 5.662 4.036 ( -2.808 1.171 -2.451) 3.907 4.200 ( -1.514 -0.389 -1.775) 2.365 4.206 ( -0.140 0.091 -0.780) 0.798 4.210 ( -0.574 -0.012 -0.934) 1.096 4.423 ( -5.698 -1.043 -5.161) 7.758 5.025 ( 0.236 -0.183 0.193) 0.356 5.040 ( 0.039 -0.031 0.031) 0.059 5.215 ( 0.570 0.021 -0.073) 0.575 5.352 ( 0.093 0.006 -0.049) 0.105 5.357 ( -1.437 -0.001 0.201) 1.451 5.368 ( 0.173 -0.017 -0.956) 0.971 5.419 ( -0.671 1.378 -1.428) 2.095 5.424 ( -1.035 0.699 -2.173) 2.506 5.726 ( 0.253 -0.001 0.103) 0.273 5.730 ( 0.221 0.120 -0.014) 0.252 6.432 ( 0.872 -0.558 -0.084) 1.038 6.541 ( -1.308 -3.598 -2.745) 4.711 6.824 ( 0.138 0.414 0.570) 0.718 6.916 ( 0.465 0.055 1.226) 1.312 6.975 ( -1.238 2.028 -1.280) 2.699 7.040 ( -0.503 -0.428 -0.027) 0.661 7.048 ( -0.348 -0.381 0.115) 0.529 7.058 ( -1.244 0.427 -0.582) 1.438 7.425 ( 0.553 -0.013 -0.250) 0.607 7.453 ( 3.023 -0.101 -2.577) 3.973 7.535 ( -1.672 0.146 1.100) 2.007 7.545 ( 0.641 -0.050 0.164) 0.663 7.653 ( -1.757 2.151 -0.288) 2.792 7.664 ( -2.023 0.369 -0.292) 2.077 ======================= Grid point 43 (16/52) ======================= q-point: ( 0.33 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.590 ( 9.373 -2.038 6.483) 11.577 0.674 ( 6.446 -3.104 10.760) 12.921 0.910 ( -2.683 1.514 4.013) 5.059 0.930 ( 5.779 3.229 3.337) 7.414 0.968 ( 2.046 -0.206 0.475) 2.110 0.982 ( 2.183 -3.960 1.986) 4.938 1.067 ( 5.805 -0.663 1.770) 6.105 1.093 ( 3.439 -0.944 -0.309) 3.580 1.154 ( -1.016 -3.848 0.615) 4.027 1.268 ( 0.822 -0.350 1.227) 1.517 1.301 ( 1.523 -2.044 -1.809) 3.126 1.367 ( 0.585 -3.963 2.226) 4.583 1.474 ( 0.766 0.332 -2.511) 2.647 1.592 ( -1.445 4.100 0.878) 4.435 1.653 ( -0.790 1.922 1.140) 2.370 1.702 ( -3.139 0.150 -1.196) 3.362 1.730 ( -3.515 1.496 -0.107) 3.822 1.781 ( 3.608 1.395 -1.252) 4.065 1.821 ( -3.964 2.907 -1.418) 5.116 1.864 ( 1.286 0.213 -1.072) 1.688 1.882 ( -2.227 -0.196 -1.962) 2.975 1.941 ( -1.494 0.324 -3.246) 3.588 2.009 ( 0.013 -1.444 -0.024) 1.445 2.039 ( -0.176 2.835 -2.489) 3.777 2.088 ( -1.187 1.119 -1.434) 2.172 2.167 ( -0.991 2.380 1.938) 3.225 2.222 ( 1.081 -1.651 -0.505) 2.037 2.317 ( -0.017 -3.711 2.820) 4.661 2.337 ( -2.322 -0.406 -2.101) 3.157 2.411 ( -4.306 3.441 -0.801) 5.569 2.486 ( -0.211 -1.159 3.815) 3.992 2.518 ( 1.363 1.528 3.628) 4.166 2.528 ( -0.091 -3.898 -2.044) 4.402 2.597 ( -0.070 0.976 0.767) 1.244 2.642 ( 3.605 1.911 -0.273) 4.089 2.717 ( 3.828 1.274 0.522) 4.068 2.733 ( 4.328 -2.118 -1.448) 5.031 2.737 ( 3.759 2.130 1.064) 4.450 2.802 ( 0.480 0.626 1.116) 1.366 2.833 ( 4.906 -1.701 3.310) 6.158 2.865 ( 1.802 -0.450 -1.826) 2.605 2.901 ( -0.300 -4.470 1.107) 4.615 2.957 ( 3.597 1.601 1.198) 4.115 2.997 ( -2.710 -1.155 -1.906) 3.509 3.052 ( -1.919 0.420 -0.042) 1.965 3.123 ( -3.116 -0.644 4.173) 5.248 3.143 ( -2.414 -0.509 4.582) 5.204 3.156 ( 0.098 -2.220 1.686) 2.790 3.295 ( 0.689 1.225 -3.275) 3.564 3.447 ( -5.608 0.461 0.700) 5.670 3.509 ( 2.152 0.043 -3.028) 3.715 3.540 ( -0.455 -2.062 -1.963) 2.883 3.581 ( 0.581 2.784 -1.085) 3.044 3.679 ( -3.592 0.492 -1.998) 4.139 3.747 ( 0.429 -3.321 -1.237) 3.569 3.782 ( 1.406 4.369 -0.120) 4.592 3.812 ( 0.998 -1.292 0.717) 1.783 3.849 ( 4.639 0.868 -0.186) 4.723 3.866 ( 4.737 -0.561 -0.802) 4.837 3.959 ( -2.052 1.856 -1.417) 3.108 4.008 ( 6.504 0.072 3.194) 7.246 4.032 ( 5.767 0.190 1.835) 6.054 4.125 ( -4.702 -0.665 -0.121) 4.751 4.145 ( -5.525 -0.131 1.873) 5.835 4.202 ( -1.843 -0.377 -1.984) 2.734 4.304 ( -6.220 -0.352 -6.297) 8.858 5.032 ( 0.282 -0.292 0.353) 0.538 5.041 ( -0.016 0.023 0.289) 0.290 5.234 ( 1.312 -0.078 0.058) 1.315 5.317 ( -2.260 0.158 0.051) 2.266 5.357 ( 0.341 -0.169 -0.640) 0.745 5.375 ( 0.424 -0.075 -1.262) 1.333 5.392 ( -1.029 1.152 -1.804) 2.375 5.404 ( -0.628 0.605 -1.568) 1.794 5.732 ( 0.281 -0.007 0.085) 0.294 5.734 ( 0.205 0.113 0.019) 0.235 6.458 ( 1.297 -0.722 0.145) 1.491 6.524 ( -1.902 -2.055 -1.335) 3.102 6.829 ( 0.633 0.015 0.560) 0.846 6.915 ( -2.641 2.516 -0.699) 3.714 6.941 ( 1.686 -0.010 0.450) 1.745 7.021 ( -1.655 -0.404 -0.259) 1.724 7.041 ( -0.244 0.288 0.277) 0.468 7.044 ( -0.236 -0.101 0.113) 0.281 7.441 ( 1.128 0.261 0.046) 1.159 7.496 ( -0.907 -0.151 0.453) 1.026 7.502 ( 0.880 -0.545 -1.646) 1.944 7.566 ( 1.307 -0.094 -0.142) 1.318 7.591 ( -2.257 1.802 -0.125) 2.891 7.634 ( -1.612 0.118 -1.007) 1.905 ======================= Grid point 44 (17/52) ======================= q-point: (-0.50 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.747 ( -3.720 -1.953 6.554) 7.786 0.747 ( 3.720 1.953 6.554) 7.786 0.873 ( -2.096 -0.400 4.244) 4.751 0.873 ( 2.096 0.400 4.244) 4.750 1.020 ( -4.319 -3.426 1.836) 5.811 1.020 ( 4.319 3.426 1.836) 5.811 1.128 ( -2.576 -3.586 -0.986) 4.524 1.128 ( 2.576 3.586 -0.986) 4.524 1.233 ( 1.764 -3.658 0.418) 4.082 1.233 ( -1.764 3.658 0.418) 4.082 1.364 ( -2.835 -2.866 -1.283) 4.231 1.364 ( 2.835 2.866 -1.283) 4.231 1.515 ( -0.647 -5.413 -0.846) 5.517 1.515 ( 0.647 5.413 -0.846) 5.517 1.650 ( -0.823 -1.656 1.971) 2.702 1.650 ( 0.823 1.656 1.971) 2.702 1.731 ( 1.155 -5.344 -0.449) 5.486 1.731 ( -1.155 5.344 -0.449) 5.486 1.852 ( -2.435 -1.301 -3.030) 4.099 1.852 ( 2.435 1.301 -3.030) 4.099 1.891 ( -0.320 -1.021 -1.487) 1.832 1.891 ( 0.320 1.021 -1.487) 1.832 2.019 ( -1.480 -1.329 -0.873) 2.172 2.019 ( 1.480 1.329 -0.873) 2.172 2.110 ( 3.327 -3.134 -0.640) 4.615 2.110 ( -3.327 3.134 -0.640) 4.615 2.277 ( -1.405 -1.921 -2.075) 3.158 2.277 ( 1.405 1.921 -2.075) 3.158 2.336 ( -0.063 -3.961 2.878) 4.897 2.336 ( 0.063 3.961 2.878) 4.897 2.518 ( -0.488 -2.451 3.369) 4.195 2.518 ( 0.488 2.451 3.369) 4.195 2.555 ( 0.718 -4.524 -1.261) 4.751 2.555 ( -0.718 4.524 -1.261) 4.751 2.700 ( -2.037 -2.747 -0.362) 3.438 2.700 ( 2.037 2.747 -0.362) 3.438 2.785 ( -2.475 -1.193 0.129) 2.750 2.785 ( 2.475 1.193 0.129) 2.750 2.871 ( -4.854 -1.070 -0.135) 4.972 2.871 ( 4.854 1.070 -0.135) 4.972 2.928 ( -2.750 -0.879 -0.154) 2.891 2.928 ( 2.750 0.879 -0.154) 2.891 2.949 ( -1.441 -4.744 4.595) 6.760 2.949 ( 1.441 4.744 4.595) 6.760 3.054 ( -3.341 -3.944 2.501) 5.742 3.054 ( 3.341 3.944 2.501) 5.742 3.147 ( -1.038 -1.896 3.774) 4.349 3.147 ( 1.038 1.896 3.774) 4.349 3.335 ( -4.291 0.025 -1.804) 4.654 3.335 ( 4.291 -0.025 -1.804) 4.654 3.545 ( 0.034 -2.782 -0.380) 2.808 3.545 ( -0.034 2.782 -0.380) 2.808 3.596 ( -2.831 0.194 -2.713) 3.925 3.596 ( 2.831 -0.194 -2.713) 3.925 3.772 ( -0.582 -4.877 -0.753) 4.969 3.772 ( 0.582 4.877 -0.753) 4.969 3.862 ( 1.978 -3.072 0.109) 3.655 3.862 ( -1.978 3.072 0.109) 3.655 3.985 ( -1.111 -0.311 -1.188) 1.656 3.985 ( 1.111 0.311 -1.188) 1.656 4.017 ( -0.944 0.033 0.328) 1.000 4.017 ( 0.944 -0.033 0.328) 1.000 4.130 ( -5.168 -0.468 0.324) 5.199 4.130 ( 5.168 0.468 0.324) 5.199 4.175 ( -6.419 0.205 -2.601) 6.929 4.175 ( 6.419 -0.205 -2.600) 6.929 5.039 ( 0.138 -0.192 0.441) 0.501 5.039 ( -0.138 0.192 0.441) 0.501 5.270 ( -2.078 0.235 0.041) 2.091 5.270 ( 2.078 -0.235 0.041) 2.091 5.368 ( 0.565 -0.619 -1.288) 1.536 5.368 ( -0.565 0.619 -1.288) 1.536 5.388 ( -0.616 0.271 -1.418) 1.569 5.388 ( 0.616 -0.271 -1.418) 1.569 5.735 ( 0.042 -0.052 0.059) 0.089 5.735 ( -0.042 0.052 0.059) 0.089 6.492 ( -1.772 -0.156 -0.252) 1.796 6.492 ( 1.772 0.156 -0.252) 1.796 6.856 ( 1.514 -1.282 0.252) 2.000 6.856 ( -1.514 1.282 0.252) 2.000 6.982 ( -2.150 -0.094 -0.123) 2.155 6.982 ( 2.150 0.094 -0.123) 2.155 7.040 ( -0.194 -0.170 0.244) 0.355 7.040 ( 0.194 0.170 0.244) 0.355 7.466 ( -1.549 -0.701 0.452) 1.759 7.466 ( 1.549 0.701 0.452) 1.759 7.541 ( -0.144 -0.961 -1.120) 1.482 7.541 ( 0.144 0.961 -1.120) 1.482 7.598 ( -1.740 0.156 -0.572) 1.838 7.598 ( 1.740 -0.156 -0.572) 1.838 ======================= Grid point 49 (18/52) ======================= q-point: ( 0.17 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.582 ( 10.837 -0.000 6.052) 12.412 0.653 ( 6.204 -0.000 11.632) 13.183 0.928 ( -3.051 0.000 4.992) 5.850 0.931 ( 11.295 -0.000 1.369) 11.377 0.955 ( -4.056 0.000 -2.367) 4.696 0.974 ( 5.158 -0.000 3.608) 6.295 1.055 ( 4.720 -0.000 -0.319) 4.731 1.110 ( 6.105 -0.000 2.413) 6.564 1.122 ( -2.923 0.000 0.755) 3.019 1.257 ( 2.407 -0.000 4.157) 4.803 1.283 ( 1.396 -0.000 -1.072) 1.760 1.353 ( 0.660 -0.000 0.397) 0.770 1.471 ( 0.413 -0.000 -3.247) 3.274 1.641 ( 0.069 -0.000 1.469) 1.471 1.655 ( -1.138 0.000 1.208) 1.659 1.669 ( -4.521 0.000 -1.717) 4.836 1.781 ( -6.745 0.000 -2.313) 7.131 1.783 ( 0.185 -0.000 -0.468) 0.503 1.831 ( 0.193 -0.000 0.952) 0.972 1.854 ( 2.206 -0.000 -1.951) 2.945 1.882 ( -1.894 0.000 -2.071) 2.806 1.945 ( -2.586 0.000 -3.594) 4.428 1.988 ( 1.513 -0.000 0.520) 1.600 2.081 ( -0.478 0.000 -3.348) 3.382 2.086 ( -4.252 0.000 -2.320) 4.844 2.184 ( -0.811 0.000 2.415) 2.548 2.213 ( 1.345 -0.000 -0.757) 1.543 2.289 ( -0.667 0.000 3.644) 3.704 2.337 ( -1.323 0.000 -3.509) 3.750 2.444 ( -5.344 0.000 -1.597) 5.578 2.462 ( 0.040 -0.000 1.547) 1.547 2.495 ( 1.021 -0.000 3.135) 3.297 2.546 ( 1.243 -0.000 2.163) 2.495 2.597 ( 0.051 -0.000 1.479) 1.480 2.652 ( 4.052 -0.000 -1.046) 4.185 2.718 ( 8.279 -0.000 -1.417) 8.399 2.731 ( 2.851 -0.000 0.984) 3.016 2.780 ( 5.391 -0.000 3.540) 6.449 2.792 ( 0.111 -0.000 0.730) 0.738 2.807 ( -1.354 0.000 -0.692) 1.521 2.860 ( 1.782 -0.000 -2.403) 2.992 2.869 ( 1.467 -0.000 2.596) 2.982 2.967 ( 4.160 -0.000 1.472) 4.413 2.989 ( -1.565 0.000 -1.662) 2.283 3.056 ( -1.882 0.000 -2.329) 2.994 3.130 ( -4.183 0.000 3.625) 5.535 3.131 ( -2.100 0.000 5.707) 6.081 3.142 ( 1.017 -0.000 2.613) 2.803 3.303 ( 0.194 -0.000 -3.485) 3.490 3.450 ( -5.718 0.000 1.048) 5.813 3.509 ( 1.794 -0.000 -2.949) 3.452 3.526 ( 0.096 -0.000 -2.543) 2.545 3.604 ( 1.486 -0.000 -1.103) 1.850 3.681 ( -3.768 0.000 -1.490) 4.051 3.722 ( -0.828 0.000 -0.956) 1.265 3.798 ( 1.336 -0.000 0.776) 1.545 3.814 ( 0.350 -0.000 -0.212) 0.409 3.857 ( 5.680 -0.000 -1.084) 5.783 3.862 ( 4.988 -0.000 -0.027) 4.988 3.972 ( -2.571 0.000 -1.823) 3.152 4.008 ( 6.817 -0.000 3.085) 7.483 4.033 ( 5.573 -0.000 1.883) 5.883 4.121 ( -4.678 0.000 -0.483) 4.703 4.143 ( -5.673 0.000 1.816) 5.957 4.200 ( -1.916 0.000 -1.735) 2.585 4.300 ( -5.954 0.000 -6.465) 8.788 5.030 ( 0.308 -0.000 0.331) 0.452 5.041 ( 0.018 -0.000 0.172) 0.173 5.234 ( 1.262 -0.000 -0.068) 1.264 5.318 ( -2.227 0.000 0.128) 2.231 5.355 ( 0.256 -0.000 -0.565) 0.621 5.374 ( 0.407 -0.000 -1.215) 1.281 5.400 ( -1.276 0.000 -2.126) 2.480 5.408 ( -0.800 0.000 -1.727) 1.904 5.732 ( 0.275 -0.000 0.096) 0.291 5.735 ( 0.179 -0.000 -0.030) 0.182 6.454 ( 1.452 -0.000 0.112) 1.456 6.510 ( -1.018 0.000 -1.267) 1.626 6.829 ( 0.324 -0.000 0.565) 0.651 6.931 ( -2.965 0.000 -0.950) 3.113 6.941 ( 1.581 -0.000 0.485) 1.654 7.018 ( -1.483 0.000 -0.235) 1.502 7.043 ( -0.313 0.000 0.189) 0.366 7.043 ( -0.225 0.000 0.132) 0.261 7.443 ( 1.279 -0.000 -0.327) 1.320 7.495 ( -1.989 0.000 1.027) 2.238 7.499 ( 1.640 -0.000 -1.896) 2.506 7.565 ( 1.295 -0.000 -0.184) 1.308 7.603 ( -2.733 0.000 -0.359) 2.757 7.635 ( -1.558 0.000 -1.083) 1.897 ======================= Grid point 50 (19/52) ======================= q-point: ( 0.33 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.730 ( -0.051 -0.720 7.990) 8.023 0.775 ( 5.405 2.057 5.250) 7.811 0.866 ( 0.333 -0.075 5.163) 5.175 0.884 ( -0.999 0.139 2.293) 2.504 0.992 ( -5.051 -0.825 2.600) 5.741 1.048 ( -0.499 -0.035 -0.099) 0.510 1.098 ( 1.832 0.199 -0.110) 1.846 1.141 ( 2.684 -1.144 -1.429) 3.249 1.212 ( 3.719 0.297 1.036) 3.872 1.266 ( -1.143 0.247 2.881) 3.109 1.338 ( -0.132 -0.424 -1.596) 1.657 1.393 ( 5.619 1.535 -1.574) 6.034 1.465 ( -1.672 -2.227 -2.722) 3.894 1.581 ( -1.365 5.036 -0.272) 5.225 1.627 ( -3.260 -1.413 0.266) 3.563 1.649 ( -1.611 -4.104 2.200) 4.927 1.675 ( -0.714 -0.982 2.260) 2.566 1.770 ( -0.653 0.620 0.669) 1.122 1.854 ( -2.501 2.203 -4.638) 5.711 1.875 ( 2.151 1.697 -3.645) 4.560 1.887 ( 0.465 0.681 -1.409) 1.633 1.899 ( 0.203 -1.066 -2.529) 2.752 1.993 ( -3.189 -1.980 -1.973) 4.241 2.038 ( 0.315 2.033 0.366) 2.090 2.071 ( 2.566 -3.179 -0.381) 4.103 2.138 ( -3.202 1.291 0.518) 3.491 2.261 ( 1.183 -0.128 -1.808) 2.165 2.293 ( 0.671 -2.500 2.482) 3.586 2.306 ( 0.462 1.768 -1.986) 2.699 2.376 ( 0.111 2.181 2.604) 3.399 2.494 ( -0.335 -1.089 4.353) 4.500 2.500 ( 0.444 -3.055 -3.480) 4.652 2.552 ( 0.528 1.833 4.226) 4.636 2.601 ( 0.802 2.262 -0.562) 2.465 2.678 ( -2.373 -0.561 -0.615) 2.515 2.734 ( -1.756 2.077 -0.769) 2.827 2.768 ( -2.444 -1.274 -0.113) 2.759 2.793 ( 2.872 0.095 -0.044) 2.874 2.855 ( -0.256 -1.285 2.059) 2.441 2.881 ( 6.464 0.667 -1.134) 6.596 2.902 ( -0.998 -1.870 3.548) 4.133 2.912 ( -0.461 -1.037 0.228) 1.157 2.942 ( -0.019 0.814 -0.381) 0.899 2.989 ( -2.915 -0.260 4.207) 5.125 3.032 ( 0.827 2.156 3.087) 3.855 3.092 ( 0.706 0.626 4.398) 4.498 3.119 ( 2.060 -1.173 1.275) 2.692 3.159 ( 0.463 0.019 4.520) 4.544 3.333 ( 0.565 -0.133 -1.883) 1.970 3.337 ( -1.539 0.109 -1.742) 2.327 3.521 ( 0.220 -1.026 -0.322) 1.097 3.577 ( 1.921 1.604 -2.078) 3.253 3.592 ( -1.080 0.519 -2.723) 2.975 3.608 ( -1.613 0.816 -0.677) 1.930 3.713 ( -1.001 -3.779 -1.500) 4.188 3.813 ( 0.096 1.574 -0.016) 1.577 3.834 ( 1.752 -1.154 0.318) 2.121 3.899 ( -2.964 2.375 -0.082) 3.799 3.975 ( -0.781 -0.909 -1.860) 2.213 3.986 ( 0.564 -0.025 -0.973) 1.125 4.015 ( 1.085 -0.090 0.370) 1.149 4.020 ( -0.171 0.160 0.375) 0.442 4.126 ( -5.083 -0.142 0.680) 5.130 4.136 ( 5.282 0.396 -0.224) 5.302 4.171 ( 6.354 -0.308 -2.398) 6.798 4.176 ( -6.095 -0.039 -2.604) 6.629 5.037 ( 0.228 -0.110 0.507) 0.566 5.040 ( -0.075 0.086 0.370) 0.387 5.268 ( 2.008 -0.141 -0.116) 2.017 5.272 ( -2.111 0.096 0.212) 2.124 5.362 ( 0.351 -0.294 -1.020) 1.118 5.374 ( -0.800 0.290 -1.579) 1.793 5.386 ( 0.425 -0.086 -1.283) 1.354 5.391 ( -0.750 0.147 -1.534) 1.714 5.735 ( 0.020 -0.024 0.105) 0.109 5.736 ( -0.076 0.031 0.010) 0.083 6.491 ( -1.014 -0.054 -0.241) 1.043 6.494 ( 2.528 0.106 -0.277) 2.545 6.842 ( 0.901 -0.706 0.415) 1.218 6.869 ( -2.470 0.647 0.107) 2.555 6.981 ( -2.036 -0.043 -0.150) 2.042 6.983 ( 2.261 0.052 -0.089) 2.263 7.038 ( -0.249 -0.083 0.281) 0.385 7.041 ( 0.138 0.089 0.196) 0.256 7.460 ( -1.384 -0.268 0.897) 1.671 7.475 ( 1.750 0.559 -0.192) 1.847 7.526 ( 0.657 -0.880 -0.517) 1.214 7.553 ( -1.647 0.583 -1.533) 2.325 7.597 ( 1.722 -0.071 -0.570) 1.815 7.600 ( -1.754 0.080 -0.567) 1.845 ======================= Grid point 51 (20/52) ======================= q-point: (-0.50 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.641 ( -5.634 6.000 6.127) 10.261 0.716 ( -5.911 3.325 9.432) 11.617 0.877 ( -5.828 -3.938 5.872) 9.163 0.901 ( 0.777 -0.724 4.437) 4.562 0.951 ( -6.154 -3.579 0.129) 7.120 1.007 ( 6.112 0.931 1.512) 6.365 1.108 ( -3.593 5.961 2.861) 7.525 1.126 ( -4.249 2.570 -0.438) 4.985 1.203 ( 0.569 3.647 -0.321) 3.705 1.264 ( 0.920 0.360 -0.994) 1.402 1.328 ( -0.021 1.912 -2.594) 3.222 1.428 ( 0.509 1.153 -0.704) 1.444 1.462 ( -2.116 3.125 1.260) 3.979 1.561 ( 1.305 -1.640 1.499) 2.577 1.609 ( 0.037 -4.566 1.743) 4.887 1.647 ( 0.102 -5.534 0.485) 5.556 1.742 ( 2.878 -8.891 0.786) 9.378 1.751 ( -0.146 1.212 -1.216) 1.723 1.790 ( -1.094 1.787 -2.608) 3.345 1.836 ( -1.231 -0.515 -2.969) 3.256 1.897 ( -1.616 1.002 -2.784) 3.372 1.944 ( 2.403 -0.097 -2.152) 3.228 1.981 ( 0.901 -2.882 -2.567) 3.964 2.059 ( -0.217 1.197 0.119) 1.223 2.073 ( -0.681 0.386 -0.024) 0.783 2.139 ( 1.950 -1.818 2.134) 3.415 2.247 ( -0.317 1.916 0.835) 2.114 2.345 ( 1.911 1.117 -2.125) 3.069 2.358 ( 2.574 -0.346 0.540) 2.652 2.381 ( 2.106 1.909 1.783) 3.355 2.475 ( -0.270 -2.515 4.846) 5.466 2.506 ( -0.828 -0.415 -0.105) 0.933 2.580 ( 0.691 -1.617 0.107) 1.762 2.587 ( -1.877 3.458 -0.417) 3.957 2.615 ( -1.690 -0.761 0.312) 1.880 2.708 ( -1.721 -0.311 -0.724) 1.893 2.718 ( -3.407 -0.981 0.601) 3.596 2.775 ( -4.685 3.074 -0.317) 5.612 2.796 ( -2.091 0.363 1.795) 2.779 2.842 ( -3.967 0.295 2.690) 4.802 2.865 ( -1.653 -0.326 -0.123) 1.689 2.922 ( -2.650 -3.061 1.206) 4.225 2.950 ( -1.250 2.068 0.276) 2.432 3.009 ( 4.439 0.611 -2.266) 5.021 3.054 ( 2.029 0.991 3.784) 4.406 3.140 ( 2.933 -0.778 4.999) 5.848 3.145 ( 1.520 2.132 4.354) 5.081 3.191 ( 2.307 3.225 -1.204) 4.144 3.278 ( -1.555 -1.268 -2.972) 3.586 3.440 ( 5.406 -0.544 0.149) 5.435 3.507 ( -2.093 -0.192 -2.523) 3.283 3.553 ( 0.081 -1.291 -1.087) 1.689 3.567 ( -0.521 1.760 -1.049) 2.114 3.670 ( 3.168 -1.133 -2.265) 4.056 3.719 ( -0.811 -4.537 -1.857) 4.969 3.786 ( -2.381 2.549 -1.293) 3.720 3.825 ( -1.920 0.484 0.404) 2.021 3.841 ( -3.106 -0.250 0.854) 3.231 3.878 ( -3.002 1.591 -0.912) 3.518 3.933 ( 0.784 -2.393 -0.748) 2.627 4.007 ( -6.253 -0.001 3.472) 7.152 4.029 ( -5.911 -0.246 1.867) 6.204 4.134 ( 4.892 0.769 0.796) 5.015 4.145 ( 5.317 -0.095 1.877) 5.639 4.209 ( 1.810 0.852 -2.778) 3.424 4.302 ( 6.141 -0.675 -5.763) 8.448 5.036 ( -0.197 0.307 0.403) 0.543 5.041 ( 0.084 -0.058 0.498) 0.508 5.235 ( -1.404 0.075 0.322) 1.442 5.314 ( 2.308 -0.290 -0.129) 2.330 5.359 ( -0.510 0.180 -0.789) 0.956 5.374 ( 0.030 -0.514 -1.551) 1.634 5.380 ( 0.121 -0.416 -1.000) 1.090 5.396 ( 0.280 -0.567 -1.214) 1.369 5.732 ( -0.293 0.013 0.069) 0.301 5.733 ( -0.265 -0.115 0.108) 0.308 6.469 ( -0.903 0.845 0.309) 1.274 6.552 ( 3.678 2.234 -1.579) 4.584 6.829 ( -1.223 0.032 0.579) 1.354 6.880 ( 1.729 -2.836 -0.226) 3.330 6.941 ( -1.716 0.007 0.404) 1.763 7.026 ( 1.816 0.353 -0.228) 1.864 7.037 ( 0.154 -0.311 0.425) 0.549 7.045 ( 0.260 0.115 0.061) 0.291 7.439 ( -0.850 -0.150 0.724) 1.127 7.498 ( -1.077 0.044 -0.628) 1.247 7.510 ( 0.588 0.637 -0.960) 1.294 7.567 ( -0.619 -0.388 0.069) 0.734 7.568 ( 0.699 -1.298 -0.020) 1.474 7.633 ( 1.632 -0.148 -0.869) 1.855 ======================= Grid point 52 (21/52) ======================= q-point: (-0.33 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.462 ( -6.406 10.151 7.983) 14.415 0.545 ( -7.542 5.651 11.587) 14.936 0.764 ( -7.648 2.535 7.995) 11.350 0.812 ( -5.787 -4.344 6.649) 9.827 0.880 ( -7.831 4.015 6.488) 10.933 0.960 ( -0.377 0.196 3.723) 3.747 0.994 ( -3.379 0.461 0.837) 3.511 1.124 ( 3.537 6.878 -2.801) 8.226 1.230 ( 2.484 2.837 0.662) 3.829 1.268 ( 0.530 3.484 -0.243) 3.533 1.287 ( -1.541 1.736 -0.905) 2.491 1.369 ( -2.082 5.749 2.816) 6.732 1.482 ( 2.286 -1.288 -1.703) 3.128 1.574 ( -0.849 -2.329 0.721) 2.582 1.654 ( 1.068 -4.483 1.483) 4.841 1.683 ( -1.273 -5.383 0.363) 5.543 1.776 ( 2.028 -1.764 -0.305) 2.706 1.814 ( 4.104 -2.872 -3.531) 6.129 1.840 ( -0.138 -4.713 -1.903) 5.085 1.865 ( 0.764 -3.746 -2.287) 4.455 1.904 ( 3.928 -5.862 -1.825) 7.288 1.973 ( 0.523 1.334 -3.807) 4.067 2.010 ( 0.412 -3.920 0.940) 4.052 2.030 ( -0.495 1.618 -0.183) 1.702 2.058 ( -1.843 -0.607 0.132) 1.945 2.197 ( 1.939 -1.435 2.605) 3.551 2.223 ( -0.489 2.037 1.770) 2.742 2.314 ( -1.058 0.794 5.517) 5.673 2.393 ( 1.925 2.113 -0.973) 3.019 2.451 ( -0.247 -0.799 -4.096) 4.180 2.477 ( -0.995 -1.000 1.499) 2.058 2.504 ( 0.774 -0.259 2.563) 2.690 2.543 ( -2.389 0.252 1.075) 2.632 2.549 ( -0.636 -0.287 0.382) 0.795 2.605 ( -1.226 3.717 -1.108) 4.068 2.633 ( -3.730 1.372 0.379) 3.992 2.651 ( -1.942 -0.333 2.478) 3.166 2.682 ( -2.282 -0.072 2.337) 3.267 2.740 ( -3.008 2.079 1.051) 3.804 2.816 ( 1.215 0.512 -2.074) 2.457 2.846 ( -0.994 -1.280 -1.784) 2.411 2.902 ( 0.948 -0.490 1.524) 1.860 2.904 ( -1.720 0.730 -0.891) 2.070 3.072 ( 2.610 2.747 -1.034) 3.928 3.082 ( 1.057 -0.403 -2.159) 2.438 3.158 ( -0.565 1.173 1.079) 1.691 3.180 ( 0.736 5.636 -2.464) 6.195 3.198 ( 0.951 0.541 -0.190) 1.110 3.244 ( -3.336 -3.119 -1.027) 4.681 3.472 ( -1.292 -0.264 -4.003) 4.214 3.533 ( 2.880 -0.959 -0.347) 3.055 3.555 ( 0.340 -0.644 -1.616) 1.772 3.585 ( 2.093 0.769 -0.701) 2.338 3.697 ( -1.055 -3.556 0.057) 3.710 3.722 ( -0.770 0.254 -0.137) 0.822 3.745 ( -0.594 -1.186 1.140) 1.749 3.796 ( -1.630 0.404 1.607) 2.324 3.807 ( 0.015 -0.932 0.157) 0.945 3.844 ( 0.827 4.095 -0.202) 4.183 3.880 ( -4.988 0.919 4.847) 7.016 3.916 ( -3.544 -0.060 4.094) 5.415 4.012 ( 3.349 -2.734 -2.723) 5.110 4.204 ( -0.975 0.040 -2.256) 2.459 4.209 ( 0.786 0.156 -0.891) 1.199 4.212 ( 2.330 1.096 0.185) 2.581 4.428 ( 5.469 -0.867 -4.834) 7.351 5.030 ( -0.186 0.500 0.259) 0.593 5.041 ( -0.014 0.054 0.284) 0.290 5.215 ( -0.614 -0.050 0.233) 0.658 5.351 ( -0.090 -0.003 -0.062) 0.109 5.357 ( 1.484 -0.048 0.159) 1.493 5.368 ( -0.209 -0.007 -1.001) 1.022 5.399 ( 0.141 -1.660 -0.892) 1.890 5.407 ( 0.493 -1.832 -1.274) 2.285 5.726 ( -0.239 0.019 0.079) 0.252 5.728 ( -0.284 -0.256 0.071) 0.389 6.445 ( -0.655 1.453 0.248) 1.613 6.606 ( 3.880 6.296 -4.455) 8.634 6.815 ( -0.412 -0.818 0.621) 1.106 6.914 ( -0.439 -0.546 0.756) 1.031 6.937 ( 0.891 -3.644 -0.572) 3.794 7.043 ( 0.081 0.096 -0.006) 0.125 7.050 ( 1.003 -0.714 -0.118) 1.237 7.057 ( 0.929 0.756 -0.029) 1.199 7.426 ( -0.441 0.199 0.384) 0.617 7.454 ( -2.721 -0.017 -1.806) 3.266 7.533 ( 1.153 -0.114 0.684) 1.346 7.546 ( -0.596 0.090 0.304) 0.675 7.611 ( 1.161 -3.835 1.559) 4.300 7.661 ( 1.008 -0.206 -0.949) 1.399 ======================= Grid point 53 (22/52) ======================= q-point: (-0.17 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.322 ( 0.000 8.045 10.365) 13.121 0.372 ( 0.000 14.615 10.665) 18.093 0.604 ( 0.000 10.762 19.765) 22.505 0.781 ( -0.000 -1.233 9.799) 9.876 0.801 ( -0.000 -8.010 4.872) 9.375 0.931 ( -0.000 -0.655 -0.203) 0.686 0.993 ( -0.000 -1.521 4.741) 4.979 1.098 ( 0.000 9.092 -3.218) 9.645 1.234 ( 0.000 3.530 0.297) 3.543 1.264 ( 0.000 5.640 3.069) 6.421 1.291 ( -0.000 -4.675 -2.162) 5.151 1.301 ( 0.000 3.665 1.958) 4.155 1.501 ( 0.000 4.829 -0.906) 4.914 1.578 ( -0.000 -4.225 -1.365) 4.440 1.685 ( -0.000 -0.592 1.354) 1.478 1.691 ( -0.000 -5.052 0.774) 5.111 1.831 ( -0.000 -6.075 -1.648) 6.295 1.837 ( 0.000 1.126 -1.168) 1.622 1.897 ( -0.000 -2.090 -0.671) 2.195 1.918 ( -0.000 -2.121 -7.326) 7.627 1.950 ( -0.000 -1.052 -3.237) 3.403 2.002 ( -0.000 -0.524 2.016) 2.083 2.009 ( -0.000 -2.037 -2.930) 3.569 2.030 ( -0.000 -0.328 2.006) 2.033 2.071 ( -0.000 -12.009 0.646) 12.026 2.205 ( 0.000 1.539 2.315) 2.780 2.229 ( -0.000 -1.962 2.923) 3.521 2.305 ( 0.000 0.073 5.296) 5.297 2.414 ( 0.000 0.123 -1.768) 1.773 2.425 ( 0.000 0.109 -1.646) 1.650 2.460 ( 0.000 1.161 3.047) 3.260 2.489 ( 0.000 3.509 -1.356) 3.762 2.548 ( 0.000 1.730 -3.739) 4.120 2.550 ( -0.000 -0.204 -0.189) 0.278 2.553 ( -0.000 -0.476 2.608) 2.651 2.567 ( 0.000 0.299 3.140) 3.154 2.612 ( 0.000 5.266 0.630) 5.303 2.663 ( -0.000 -0.708 2.462) 2.562 2.718 ( 0.000 0.890 -1.106) 1.419 2.824 ( 0.000 1.210 0.782) 1.441 2.846 ( -0.000 -3.409 1.139) 3.595 2.893 ( -0.000 -1.842 -3.297) 3.777 2.936 ( 0.000 2.259 0.046) 2.260 3.090 ( -0.000 -1.028 -4.236) 4.359 3.105 ( -0.000 -0.881 -1.656) 1.875 3.114 ( 0.000 9.742 -4.708) 10.820 3.129 ( 0.000 1.922 -3.718) 4.185 3.213 ( -0.000 -4.578 3.190) 5.580 3.215 ( -0.000 -0.847 -4.365) 4.447 3.461 ( -0.000 -0.310 -4.413) 4.424 3.559 ( 0.000 0.653 -0.676) 0.940 3.576 ( -0.000 -0.574 -2.268) 2.340 3.614 ( 0.000 1.613 0.337) 1.647 3.681 ( 0.000 0.359 1.285) 1.334 3.731 ( -0.000 -2.516 2.796) 3.761 3.747 ( -0.000 -0.161 4.368) 4.371 3.760 ( -0.000 -2.673 2.797) 3.869 3.815 ( -0.000 -0.498 0.222) 0.545 3.822 ( 0.000 0.471 2.304) 2.351 3.832 ( 0.000 5.352 -0.779) 5.409 3.883 ( 0.000 0.336 4.587) 4.599 4.074 ( -0.000 -0.560 -5.724) 5.751 4.182 ( 0.000 0.035 -2.818) 2.818 4.196 ( 0.000 0.021 -2.495) 2.495 4.235 ( 0.000 0.818 0.855) 1.183 4.502 ( -0.000 -0.155 -4.789) 4.791 5.024 ( 0.000 0.443 0.168) 0.473 5.040 ( 0.000 0.068 0.071) 0.099 5.209 ( -0.000 -0.076 0.023) 0.079 5.352 ( -0.000 -0.005 0.118) 0.118 5.366 ( 0.000 0.007 -0.962) 0.962 5.374 ( 0.000 0.048 0.410) 0.412 5.410 ( -0.000 -2.887 0.877) 3.017 5.428 ( -0.000 -1.999 -2.254) 3.012 5.723 ( 0.000 0.034 0.089) 0.095 5.726 ( -0.000 -0.288 0.019) 0.289 6.428 ( 0.000 1.473 -0.108) 1.477 6.608 ( 0.000 9.153 -7.505) 11.836 6.818 ( -0.000 -0.978 0.590) 1.142 6.919 ( -0.000 -0.128 1.653) 1.658 6.962 ( -0.000 -3.712 -1.005) 3.845 7.043 ( -0.000 -0.090 0.182) 0.203 7.061 ( 0.000 1.259 -0.010) 1.259 7.071 ( -0.000 -0.998 -1.169) 1.538 7.404 ( 0.000 0.735 0.364) 0.820 7.422 ( 0.000 0.382 -0.080) 0.391 7.538 ( -0.000 -0.047 0.287) 0.291 7.552 ( -0.000 -0.566 1.145) 1.277 7.652 ( -0.000 -3.743 0.173) 3.747 7.680 ( -0.000 -2.733 0.548) 2.787 ======================= Grid point 56 (23/52) ======================= q-point: (-0.67 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.694 ( -2.523 0.000 5.669) 6.205 0.735 ( -4.875 0.000 8.909) 10.156 0.851 ( -6.365 0.000 7.148) 9.571 0.897 ( -10.233 0.000 0.745) 10.260 0.915 ( 1.053 -0.000 3.308) 3.472 1.018 ( 9.137 -0.000 1.769) 9.307 1.118 ( -4.379 0.000 -1.497) 4.628 1.197 ( 4.466 -0.000 -1.165) 4.615 1.205 ( -4.543 0.000 4.993) 6.751 1.266 ( 1.258 -0.000 -0.543) 1.370 1.345 ( 1.823 -0.000 -3.655) 4.084 1.420 ( -1.300 0.000 -3.620) 3.846 1.528 ( -4.013 0.000 2.797) 4.891 1.538 ( 4.605 -0.000 1.642) 4.889 1.569 ( -2.646 0.000 1.505) 3.044 1.594 ( -0.828 0.000 0.845) 1.183 1.674 ( 0.317 -0.000 3.175) 3.191 1.762 ( -1.138 0.000 -1.289) 1.719 1.803 ( -0.485 0.000 -2.957) 2.997 1.846 ( -1.900 0.000 -4.873) 5.230 1.901 ( -3.280 0.000 -1.804) 3.743 1.944 ( 1.973 -0.000 0.822) 2.137 1.952 ( 3.576 -0.000 -6.542) 7.456 2.062 ( -0.231 0.000 0.830) 0.862 2.085 ( -1.762 0.000 0.244) 1.778 2.128 ( 3.072 -0.000 3.341) 4.539 2.260 ( 0.335 -0.000 1.065) 1.117 2.337 ( 4.350 -0.000 -1.046) 4.474 2.359 ( 1.129 -0.000 -0.970) 1.488 2.426 ( 2.824 -0.000 4.051) 4.938 2.437 ( -2.266 0.000 0.937) 2.452 2.502 ( -0.511 0.000 1.041) 1.160 2.565 ( 0.073 -0.000 0.132) 0.151 2.595 ( -4.866 0.000 1.082) 4.985 2.632 ( 0.872 -0.000 -0.336) 0.934 2.703 ( -1.539 0.000 -3.616) 3.930 2.715 ( -1.676 0.000 1.875) 2.515 2.781 ( -4.631 0.000 3.595) 5.862 2.815 ( -4.249 0.000 0.572) 4.287 2.846 ( -2.010 0.000 -1.023) 2.255 2.868 ( -0.247 0.000 -0.763) 0.802 2.886 ( -3.945 0.000 4.722) 6.153 2.963 ( -1.135 0.000 -0.197) 1.152 3.012 ( 4.738 -0.000 -1.865) 5.092 3.065 ( 0.701 -0.000 4.446) 4.501 3.132 ( 4.584 -0.000 5.451) 7.122 3.159 ( 0.012 -0.000 4.677) 4.677 3.216 ( 4.531 -0.000 -2.586) 5.217 3.270 ( -2.007 0.000 -2.959) 3.576 3.436 ( 5.201 -0.000 -0.080) 5.201 3.506 ( -1.838 0.000 -2.124) 2.808 3.546 ( -0.485 0.000 -1.804) 1.868 3.578 ( -1.822 0.000 1.458) 2.334 3.658 ( 1.832 -0.000 -3.146) 3.640 3.693 ( 1.560 -0.000 -3.060) 3.435 3.802 ( -3.573 0.000 -1.228) 3.778 3.826 ( -1.513 0.000 0.347) 1.553 3.841 ( -3.090 0.000 0.549) 3.138 3.900 ( 0.273 -0.000 -1.019) 1.055 3.906 ( -1.982 0.000 0.067) 1.984 4.007 ( -6.139 0.000 3.574) 7.104 4.027 ( -5.966 0.000 1.954) 6.278 4.142 ( 4.712 -0.000 1.048) 4.828 4.142 ( 5.537 -0.000 2.116) 5.927 4.216 ( 1.874 -0.000 -3.324) 3.816 4.296 ( 5.860 -0.000 -5.375) 7.952 5.039 ( -0.143 0.000 0.436) 0.459 5.040 ( 0.120 -0.000 0.587) 0.599 5.236 ( -1.447 0.000 0.459) 1.518 5.312 ( 2.303 -0.000 -0.226) 2.314 5.360 ( -0.599 0.000 -0.849) 1.039 5.369 ( 0.329 -0.000 -1.334) 1.374 5.379 ( -0.366 0.000 -0.978) 1.044 5.393 ( 0.122 -0.000 -1.036) 1.043 5.732 ( -0.299 0.000 0.151) 0.335 5.732 ( -0.297 0.000 0.060) 0.303 6.474 ( -0.683 0.000 0.426) 0.805 6.567 ( 4.649 -0.000 -1.766) 4.973 6.829 ( -1.487 0.000 0.655) 1.625 6.860 ( 1.116 -0.000 -0.013) 1.116 6.941 ( -1.724 0.000 0.384) 1.766 7.028 ( 1.944 -0.000 -0.238) 1.958 7.034 ( 0.017 -0.000 0.535) 0.535 7.046 ( 0.286 -0.000 0.029) 0.287 7.438 ( -0.705 0.000 1.056) 1.270 7.498 ( -2.160 0.000 -1.206) 2.473 7.514 ( 1.643 -0.000 -0.335) 1.677 7.556 ( 0.822 -0.000 -0.018) 0.822 7.568 ( -1.347 0.000 -0.041) 1.348 7.632 ( 1.629 -0.000 -0.802) 1.816 ======================= Grid point 58 (24/52) ======================= q-point: (-0.50 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.592 ( -5.834 10.279 5.812) 13.171 0.614 ( -4.863 5.040 11.294) 13.290 0.719 ( -6.043 -6.390 7.808) 11.760 0.729 ( -7.379 -6.768 6.548) 11.963 0.940 ( 0.671 0.323 3.593) 3.669 1.004 ( -4.791 0.825 -0.631) 4.902 1.063 ( -4.654 14.119 6.980) 16.424 1.176 ( 5.773 1.298 -0.929) 5.990 1.241 ( -0.259 0.272 -2.586) 2.613 1.291 ( 1.673 1.710 -0.159) 2.397 1.365 ( 0.488 7.406 -0.954) 7.483 1.430 ( 0.463 -1.798 -0.456) 1.912 1.449 ( -0.204 2.112 0.603) 2.206 1.544 ( -0.696 -3.411 3.043) 4.624 1.584 ( -0.970 -10.613 1.608) 10.778 1.593 ( -0.658 -5.563 -0.584) 5.632 1.688 ( -0.850 -5.266 2.664) 5.962 1.762 ( 0.452 -0.544 -0.542) 0.891 1.824 ( 0.851 0.841 -3.953) 4.130 1.853 ( 1.612 -0.883 -2.632) 3.210 1.886 ( 3.797 0.112 -1.285) 4.010 1.981 ( 1.025 0.262 -2.151) 2.397 1.988 ( -0.078 -0.788 -2.725) 2.838 2.044 ( -1.319 -0.768 1.180) 1.929 2.053 ( -1.283 1.034 0.615) 1.758 2.183 ( 1.940 -0.558 3.532) 4.068 2.247 ( -1.664 1.144 1.846) 2.736 2.321 ( -1.936 0.373 5.845) 6.169 2.422 ( 1.946 1.902 -1.309) 3.020 2.439 ( 1.306 0.078 -2.783) 3.075 2.463 ( -0.591 -1.999 1.150) 2.380 2.503 ( 0.582 0.312 1.700) 1.824 2.521 ( -0.925 -1.583 2.439) 3.052 2.559 ( -0.812 0.161 0.479) 0.957 2.646 ( -0.482 2.041 0.021) 2.097 2.649 ( -3.223 1.174 -1.184) 3.628 2.652 ( -1.610 0.486 1.173) 2.050 2.676 ( -3.568 -0.743 2.358) 4.341 2.763 ( -2.278 1.497 0.991) 2.901 2.827 ( -0.532 -1.161 -0.456) 1.356 2.836 ( -0.529 1.676 -1.524) 2.326 2.887 ( 3.300 -1.412 0.562) 3.633 2.911 ( -3.349 0.227 -0.008) 3.357 3.081 ( 1.674 0.124 -2.805) 3.270 3.087 ( 1.060 0.258 1.682) 2.005 3.171 ( 0.095 0.959 -0.510) 1.090 3.186 ( 0.301 -0.758 0.971) 1.268 3.217 ( -3.367 -1.168 -0.334) 3.579 3.269 ( 1.951 5.413 -3.546) 6.759 3.470 ( -1.412 -0.125 -3.919) 4.168 3.510 ( 1.388 -2.395 -0.556) 2.823 3.549 ( 0.872 -0.187 -0.747) 1.164 3.577 ( 1.715 -1.205 1.294) 2.463 3.665 ( 0.072 -0.930 -0.507) 1.061 3.729 ( -1.312 0.432 -0.011) 1.381 3.740 ( -0.096 -0.085 -0.225) 0.259 3.797 ( -0.755 -0.396 0.468) 0.973 3.800 ( -1.975 0.100 1.751) 2.641 3.881 ( -2.928 1.444 3.614) 4.870 3.899 ( -1.568 0.970 1.780) 2.563 3.922 ( -1.202 2.451 2.507) 3.706 3.972 ( 3.692 -3.768 -2.627) 5.893 4.205 ( -0.683 0.062 -1.770) 1.898 4.208 ( 0.695 -0.055 -0.765) 1.035 4.228 ( 1.981 1.027 0.138) 2.235 4.409 ( 4.553 -1.497 -3.840) 6.141 5.035 ( -0.089 0.300 0.319) 0.447 5.041 ( 0.029 0.002 0.518) 0.518 5.214 ( -0.666 -0.028 0.538) 0.857 5.352 ( -0.106 0.042 -0.062) 0.130 5.355 ( 1.625 -0.175 -0.047) 1.635 5.368 ( -0.228 -0.077 -1.162) 1.187 5.385 ( 0.343 -0.594 -0.978) 1.194 5.390 ( -0.434 -0.784 0.091) 0.901 5.725 ( -0.335 -0.127 0.144) 0.386 5.726 ( -0.224 0.012 0.063) 0.233 6.460 ( -0.448 0.801 0.645) 1.122 6.669 ( 5.627 3.337 -5.288) 8.412 6.808 ( -0.703 -0.250 0.680) 1.010 6.886 ( 0.443 -2.655 -1.007) 2.874 6.918 ( -0.402 -0.182 1.410) 1.477 7.043 ( 0.729 -0.326 0.345) 0.870 7.044 ( -0.031 0.018 -0.032) 0.048 7.064 ( 1.084 0.291 -0.027) 1.122 7.429 ( -0.171 0.271 1.115) 1.160 7.451 ( -2.376 -0.243 -0.695) 2.488 7.534 ( 0.417 0.272 0.089) 0.506 7.547 ( -0.561 0.077 0.412) 0.700 7.575 ( 0.490 -1.846 1.480) 2.416 7.659 ( 0.956 -0.091 -0.853) 1.284 ======================= Grid point 59 (25/52) ======================= q-point: (-0.33 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.436 ( 0.000 10.274 7.461) 12.697 0.517 ( 0.000 9.544 13.718) 16.711 0.688 ( -0.000 -3.002 10.673) 11.087 0.693 ( -0.000 -9.533 5.733) 11.124 0.868 ( 0.000 18.745 8.811) 20.713 0.940 ( 0.000 3.110 0.167) 3.115 0.976 ( -0.000 -1.238 5.167) 5.313 1.208 ( 0.000 7.588 -2.500) 7.989 1.242 ( -0.000 -3.031 -2.986) 4.255 1.280 ( 0.000 4.186 0.432) 4.208 1.344 ( 0.000 6.694 2.784) 7.249 1.365 ( 0.000 6.815 0.804) 6.863 1.517 ( -0.000 -5.468 0.349) 5.479 1.537 ( 0.000 0.437 0.083) 0.445 1.611 ( -0.000 -8.346 0.167) 8.348 1.678 ( 0.000 0.137 1.736) 1.741 1.725 ( -0.000 -22.922 -1.621) 22.979 1.778 ( -0.000 -3.478 -0.805) 3.569 1.832 ( -0.000 -1.364 -3.637) 3.885 1.889 ( 0.000 0.367 0.120) 0.387 1.949 ( 0.000 1.225 -5.477) 5.612 1.988 ( -0.000 -1.994 2.300) 3.044 1.993 ( -0.000 -1.315 -2.584) 2.899 2.015 ( -0.000 -0.779 0.285) 0.830 2.032 ( 0.000 1.166 3.409) 3.603 2.206 ( -0.000 -1.399 2.401) 2.779 2.221 ( 0.000 0.748 2.451) 2.562 2.304 ( -0.000 -0.224 6.382) 6.386 2.422 ( 0.000 1.464 -0.598) 1.581 2.425 ( -0.000 -0.117 -1.371) 1.376 2.473 ( 0.000 0.218 1.931) 1.943 2.525 ( -0.000 -1.359 1.287) 1.872 2.526 ( 0.000 1.924 -0.816) 2.090 2.542 ( -0.000 -0.074 -0.157) 0.173 2.573 ( 0.000 1.712 2.705) 3.202 2.604 ( 0.000 3.653 -3.373) 4.972 2.634 ( -0.000 -3.365 2.420) 4.145 2.689 ( 0.000 6.512 1.259) 6.633 2.738 ( 0.000 1.703 -0.039) 1.704 2.802 ( -0.000 -3.645 2.222) 4.269 2.845 ( 0.000 1.808 1.277) 2.214 2.865 ( -0.000 -2.745 -3.420) 4.385 2.959 ( 0.000 1.340 -0.258) 1.365 3.081 ( -0.000 -0.511 -4.462) 4.491 3.093 ( -0.000 -1.107 -2.179) 2.444 3.151 ( 0.000 1.511 -2.650) 3.051 3.168 ( -0.000 -1.793 3.394) 3.838 3.204 ( -0.000 -0.836 -4.562) 4.638 3.240 ( 0.000 9.227 -2.950) 9.687 3.457 ( -0.000 -0.311 -4.215) 4.227 3.548 ( -0.000 -4.264 -1.393) 4.486 3.568 ( 0.000 0.615 -0.141) 0.631 3.611 ( -0.000 -1.586 1.130) 1.947 3.685 ( 0.000 0.315 1.869) 1.896 3.702 ( -0.000 -1.139 3.386) 3.572 3.740 ( -0.000 -0.784 2.393) 2.518 3.747 ( 0.000 0.092 3.520) 3.521 3.805 ( -0.000 -0.989 -0.580) 1.147 3.835 ( 0.000 1.587 3.857) 4.170 3.882 ( -0.000 -0.540 4.673) 4.704 3.902 ( 0.000 5.372 -1.542) 5.589 4.059 ( -0.000 -1.828 -8.538) 8.731 4.182 ( 0.000 0.050 -2.792) 2.793 4.196 ( 0.000 0.006 -2.475) 2.475 4.248 ( 0.000 1.218 1.618) 2.025 4.478 ( -0.000 -3.178 -2.768) 4.214 5.032 ( 0.000 0.598 0.125) 0.611 5.041 ( 0.000 0.077 0.374) 0.381 5.208 ( -0.000 -0.095 0.419) 0.430 5.352 ( 0.000 0.013 0.172) 0.173 5.365 ( -0.000 -0.030 -0.961) 0.961 5.374 ( 0.000 0.051 0.398) 0.401 5.384 ( -0.000 -1.354 1.683) 2.160 5.401 ( -0.000 -2.102 -1.728) 2.721 5.722 ( -0.000 -0.277 0.098) 0.293 5.724 ( 0.000 0.052 0.035) 0.063 6.448 ( 0.000 1.547 0.465) 1.616 6.710 ( 0.000 6.974 -9.352) 11.666 6.804 ( -0.000 -1.058 0.650) 1.241 6.912 ( -0.000 -4.270 -1.131) 4.417 6.917 ( -0.000 -0.129 1.676) 1.681 7.042 ( -0.000 -0.088 0.248) 0.263 7.058 ( -0.000 -0.870 -0.423) 0.967 7.072 ( 0.000 0.595 0.157) 0.615 7.415 ( 0.000 0.827 0.799) 1.150 7.427 ( 0.000 0.464 0.785) 0.912 7.536 ( -0.000 -0.340 0.323) 0.469 7.545 ( -0.000 -0.370 0.846) 0.924 7.596 ( -0.000 -3.708 2.662) 4.565 7.670 ( -0.000 -0.239 -0.809) 0.843 ======================= Grid point 65 (26/52) ======================= q-point: ( 0.50 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.538 ( -0.000 -0.000 4.456) 4.456 0.597 ( 0.000 0.000 8.117) 8.117 0.606 ( -0.000 -0.000 15.433) 15.433 0.630 ( 0.000 0.000 10.250) 10.250 0.937 ( 0.000 0.000 -2.311) 2.311 0.968 ( 0.000 0.000 5.363) 5.363 1.076 ( -0.000 -0.000 6.227) 6.227 1.223 ( 0.000 0.000 -3.291) 3.291 1.251 ( -0.000 -0.000 -1.566) 1.566 1.319 ( -0.000 -0.000 -0.189) 0.189 1.391 ( -0.000 -0.000 1.410) 1.410 1.444 ( -0.000 -0.000 0.147) 0.147 1.466 ( 0.000 0.000 0.705) 0.705 1.524 ( 0.000 0.000 1.962) 1.962 1.528 ( -0.000 -0.000 0.836) 0.836 1.528 ( 0.000 0.000 0.577) 0.577 1.684 ( -0.000 -0.000 1.481) 1.481 1.765 ( 0.000 0.000 -0.219) 0.219 1.820 ( -0.000 -0.000 -3.643) 3.643 1.893 ( 0.000 0.000 0.671) 0.671 1.961 ( 0.000 0.000 -5.385) 5.385 1.973 ( 0.000 0.000 2.274) 2.274 1.980 ( -0.000 -0.000 -2.748) 2.748 2.011 ( 0.000 0.000 -0.167) 0.167 2.042 ( -0.000 -0.000 3.105) 3.105 2.198 ( 0.000 0.000 2.408) 2.408 2.224 ( 0.000 0.000 2.460) 2.460 2.302 ( -0.000 -0.000 6.572) 6.572 2.424 ( 0.000 0.000 -1.228) 1.228 2.439 ( -0.000 -0.000 1.435) 1.435 2.466 ( 0.000 0.000 -0.213) 0.213 2.520 ( 0.000 0.000 1.739) 1.739 2.531 ( 0.000 0.000 0.201) 0.201 2.550 ( 0.000 0.000 -1.200) 1.200 2.592 ( 0.000 0.000 5.085) 5.085 2.603 ( -0.000 -0.000 0.846) 0.846 2.631 ( 0.000 0.000 -4.475) 4.475 2.742 ( 0.000 0.000 1.294) 1.294 2.749 ( -0.000 -0.000 0.613) 0.613 2.771 ( -0.000 -0.000 3.362) 3.362 2.841 ( 0.000 0.000 -3.507) 3.507 2.857 ( 0.000 0.000 1.309) 1.309 2.967 ( -0.000 -0.000 -0.407) 0.407 3.079 ( -0.000 -0.000 -5.031) 5.031 3.083 ( 0.000 0.000 -1.921) 1.921 3.157 ( -0.000 -0.000 4.260) 4.260 3.161 ( -0.000 -0.000 -2.153) 2.153 3.199 ( -0.000 -0.000 -4.666) 4.666 3.310 ( -0.000 -0.000 -3.611) 3.611 3.455 ( -0.000 -0.000 -4.062) 4.062 3.505 ( 0.000 0.000 -0.858) 0.858 3.572 ( -0.000 -0.000 0.125) 0.125 3.600 ( 0.000 0.000 1.542) 1.542 3.687 ( -0.000 -0.000 2.198) 2.198 3.698 ( -0.000 -0.000 3.830) 3.830 3.736 ( 0.000 0.000 2.034) 2.034 3.748 ( -0.000 -0.000 3.275) 3.275 3.798 ( 0.000 0.000 -0.773) 0.773 3.850 ( -0.000 -0.000 3.838) 3.838 3.875 ( 0.000 0.000 5.069) 5.069 3.940 ( -0.000 -0.000 -0.077) 0.077 4.043 ( 0.000 0.000 -10.761) 10.761 4.183 ( -0.000 -0.000 -2.776) 2.776 4.196 ( 0.000 0.000 -2.470) 2.470 4.257 ( -0.000 -0.000 2.133) 2.133 4.453 ( 0.000 0.000 -1.608) 1.608 5.036 ( -0.000 -0.000 0.149) 0.149 5.042 ( -0.000 -0.000 0.523) 0.523 5.208 ( 0.000 0.000 0.614) 0.614 5.352 ( 0.000 0.000 0.204) 0.204 5.365 ( 0.000 0.000 -1.064) 1.064 5.375 ( -0.000 -0.000 0.392) 0.392 5.377 ( -0.000 -0.000 1.876) 1.876 5.387 ( -0.000 -0.000 -1.568) 1.568 5.721 ( 0.000 0.000 0.138) 0.138 5.724 ( -0.000 -0.000 0.016) 0.016 6.458 ( -0.000 -0.000 0.768) 0.768 6.758 ( 0.000 0.000 -9.225) 9.225 6.797 ( 0.000 0.000 0.664) 0.664 6.878 ( 0.000 0.000 -1.115) 1.115 6.916 ( -0.000 -0.000 1.687) 1.687 7.042 ( 0.000 0.000 0.281) 0.281 7.053 ( 0.000 0.000 -0.059) 0.059 7.076 ( -0.000 -0.000 0.295) 0.295 7.420 ( 0.000 0.000 1.070) 1.070 7.431 ( -0.000 -0.000 1.409) 1.409 7.533 ( -0.000 -0.000 0.226) 0.226 7.543 ( 0.000 0.000 0.760) 0.760 7.574 ( 0.000 0.000 2.080) 2.080 7.669 ( 0.000 0.000 -0.806) 0.806 ======================= Grid point 82 (27/52) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.501 ( 0.000 0.000 10.175) 10.175 0.503 ( 0.000 0.000 12.111) 12.111 0.805 ( 0.000 0.000 -4.182) 4.182 0.918 ( 0.000 0.000 -7.067) 7.067 0.944 ( 0.000 0.000 12.848) 12.848 0.966 ( 0.000 0.000 4.935) 4.935 1.097 ( 0.000 0.000 9.946) 9.946 1.130 ( 0.000 0.000 5.795) 5.795 1.210 ( 0.000 0.000 0.361) 0.361 1.252 ( 0.000 0.000 -2.489) 2.489 1.349 ( 0.000 0.000 6.966) 6.966 1.349 ( 0.000 0.000 4.507) 4.507 1.422 ( 0.000 0.000 -1.387) 1.387 1.564 ( 0.000 0.000 -1.882) 1.882 1.700 ( 0.000 0.000 0.805) 0.805 1.739 ( 0.000 0.000 -0.536) 0.536 1.789 ( 0.000 0.000 -4.430) 4.430 1.816 ( 0.000 0.000 -0.128) 0.128 1.849 ( 0.000 0.000 -5.706) 5.706 1.856 ( 0.000 0.000 -1.878) 1.878 1.934 ( 0.000 0.000 0.138) 0.138 1.962 ( 0.000 0.000 -2.041) 2.041 2.043 ( 0.000 0.000 2.139) 2.139 2.058 ( 0.000 0.000 3.174) 3.174 2.141 ( 0.000 0.000 -1.864) 1.864 2.217 ( 0.000 0.000 -4.293) 4.293 2.252 ( 0.000 0.000 3.410) 3.410 2.259 ( 0.000 0.000 -4.693) 4.693 2.339 ( 0.000 0.000 -5.744) 5.744 2.412 ( 0.000 0.000 -1.027) 1.027 2.459 ( 0.000 0.000 -1.183) 1.183 2.534 ( 0.000 0.000 4.278) 4.278 2.536 ( 0.000 0.000 -1.538) 1.538 2.537 ( 0.000 0.000 5.490) 5.490 2.608 ( 0.000 0.000 2.875) 2.875 2.647 ( 0.000 0.000 4.743) 4.743 2.682 ( 0.000 0.000 1.131) 1.131 2.694 ( 0.000 0.000 6.278) 6.278 2.741 ( 0.000 0.000 1.952) 1.952 2.778 ( 0.000 0.000 -6.047) 6.047 2.806 ( 0.000 0.000 -4.147) 4.147 2.828 ( 0.000 0.000 -0.286) 0.286 2.948 ( 0.000 0.000 -3.797) 3.797 3.003 ( 0.000 0.000 -2.567) 2.567 3.009 ( 0.000 0.000 3.233) 3.233 3.054 ( 0.000 0.000 -0.728) 0.728 3.090 ( 0.000 0.000 -0.371) 0.371 3.114 ( 0.000 0.000 -6.184) 6.184 3.203 ( 0.000 0.000 -4.890) 4.890 3.325 ( 0.000 0.000 -8.363) 8.363 3.518 ( 0.000 0.000 -0.474) 0.474 3.543 ( 0.000 0.000 -0.476) 0.476 3.645 ( 0.000 0.000 1.383) 1.383 3.680 ( 0.000 0.000 -0.527) 0.527 3.798 ( 0.000 0.000 -0.403) 0.403 3.800 ( 0.000 0.000 1.621) 1.621 3.806 ( 0.000 0.000 -0.692) 0.692 3.847 ( 0.000 0.000 2.994) 2.994 3.849 ( 0.000 0.000 6.126) 6.126 3.941 ( 0.000 0.000 7.736) 7.736 4.001 ( 0.000 0.000 -2.786) 2.786 4.015 ( 0.000 0.000 7.529) 7.529 4.103 ( 0.000 0.000 -4.277) 4.277 4.126 ( 0.000 0.000 -4.001) 4.001 4.211 ( 0.000 0.000 -2.766) 2.766 4.370 ( 0.000 0.000 -7.489) 7.489 5.025 ( 0.000 0.000 0.183) 0.183 5.036 ( 0.000 0.000 -0.269) 0.269 5.218 ( 0.000 0.000 1.224) 1.224 5.337 ( 0.000 0.000 -2.452) 2.452 5.351 ( 0.000 0.000 -0.164) 0.164 5.366 ( 0.000 0.000 -2.699) 2.699 5.386 ( 0.000 0.000 0.786) 0.786 5.424 ( 0.000 0.000 -0.883) 0.883 5.725 ( 0.000 0.000 0.118) 0.118 5.728 ( 0.000 0.000 -0.013) 0.013 6.413 ( 0.000 0.000 0.070) 0.070 6.474 ( 0.000 0.000 -2.960) 2.960 6.843 ( 0.000 0.000 1.342) 1.342 6.940 ( 0.000 0.000 -3.043) 3.043 6.964 ( 0.000 0.000 2.493) 2.493 7.045 ( 0.000 0.000 -0.850) 0.850 7.047 ( 0.000 0.000 0.160) 0.160 7.055 ( 0.000 0.000 -0.519) 0.519 7.404 ( 0.000 0.000 0.179) 0.179 7.411 ( 0.000 0.000 -0.329) 0.329 7.549 ( 0.000 0.000 0.885) 0.885 7.592 ( 0.000 0.000 2.195) 2.195 7.621 ( 0.000 0.000 -2.365) 2.365 7.687 ( 0.000 0.000 -1.979) 1.979 ======================= Grid point 83 (28/52) ======================= q-point: ( 0.17 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.581 ( 6.004 -2.960 10.101) 12.117 0.661 ( 10.826 -4.422 7.359) 13.817 0.875 ( 4.605 0.319 -3.770) 5.961 0.930 ( 1.342 -4.682 -3.715) 6.125 0.960 ( 1.321 -0.599 9.319) 9.431 0.997 ( 2.731 0.284 3.894) 4.764 1.094 ( -0.327 1.038 6.863) 6.949 1.128 ( 0.992 2.318 7.024) 7.463 1.223 ( -0.625 -2.227 -0.196) 2.321 1.256 ( 1.006 2.876 -2.012) 3.651 1.275 ( -2.447 -2.104 5.672) 6.526 1.406 ( 1.703 -1.203 4.735) 5.174 1.440 ( -0.172 -3.988 0.584) 4.034 1.569 ( 0.715 0.770 -3.660) 3.808 1.687 ( -1.546 -0.111 -0.019) 1.551 1.738 ( -1.016 3.006 -0.891) 3.296 1.746 ( -2.089 1.338 -2.137) 3.274 1.796 ( -0.660 -1.407 -1.414) 2.101 1.815 ( -3.203 4.332 -1.655) 5.636 1.848 ( 0.150 -0.423 -2.307) 2.351 1.930 ( -1.909 2.260 -2.749) 4.039 1.938 ( -0.869 3.770 -1.264) 4.070 1.986 ( -2.735 -2.698 -0.492) 3.873 2.029 ( -2.038 -3.741 2.073) 4.737 2.100 ( -2.551 4.607 -1.219) 5.405 2.190 ( -2.251 1.361 -3.756) 4.585 2.227 ( -0.926 -2.096 0.446) 2.335 2.295 ( -1.712 0.351 -4.224) 4.572 2.335 ( 0.666 -2.649 -1.136) 2.958 2.423 ( -0.101 -0.128 -0.223) 0.276 2.514 ( 3.518 -1.581 -0.697) 3.919 2.521 ( 2.922 -2.489 0.994) 3.965 2.578 ( 2.267 3.132 2.422) 4.562 2.607 ( 1.824 0.603 4.163) 4.585 2.613 ( 2.379 -1.224 3.551) 4.446 2.651 ( -1.879 -0.044 1.447) 2.372 2.707 ( 2.028 -0.573 2.268) 3.096 2.728 ( 4.900 0.461 1.628) 5.184 2.763 ( 4.767 1.953 0.532) 5.179 2.777 ( -0.486 1.068 0.764) 1.400 2.817 ( 0.785 -3.719 0.711) 3.867 2.870 ( 2.234 -3.867 0.356) 4.480 2.953 ( -0.330 -1.670 -2.946) 3.403 2.979 ( 0.417 -0.075 1.817) 1.866 2.998 ( -1.674 -0.294 -3.956) 4.305 3.104 ( 1.397 -0.641 -0.595) 1.648 3.137 ( 5.804 -0.205 -2.162) 6.197 3.169 ( 3.691 0.371 -2.670) 4.570 3.220 ( 1.331 0.635 -3.908) 4.177 3.345 ( 2.044 -0.278 -7.971) 8.233 3.509 ( -1.067 -0.679 0.109) 1.269 3.544 ( -0.231 -0.554 -0.350) 0.695 3.606 ( -3.752 0.068 1.969) 4.238 3.674 ( -0.924 -0.804 -1.596) 2.011 3.785 ( -1.305 2.949 1.922) 3.754 3.798 ( 0.364 1.595 -0.032) 1.636 3.807 ( 0.445 -0.096 0.044) 0.457 3.830 ( -0.304 -0.528 2.838) 2.903 3.841 ( -1.148 -1.844 4.504) 5.001 3.961 ( -2.246 0.426 -1.440) 2.702 3.995 ( 4.076 -0.304 6.146) 7.381 4.045 ( 1.909 0.005 5.081) 5.428 4.110 ( -0.241 -0.155 -5.160) 5.168 4.145 ( 1.405 -0.159 -4.931) 5.129 4.197 ( -1.215 -0.410 -1.849) 2.250 4.305 ( -6.145 -0.535 -6.167) 8.722 5.030 ( 0.368 -0.341 0.275) 0.572 5.040 ( 0.225 -0.325 -0.117) 0.412 5.224 ( 0.532 -0.233 1.154) 1.292 5.337 ( -0.045 0.213 -2.740) 2.748 5.348 ( -0.299 -0.059 -0.296) 0.425 5.355 ( -1.077 0.158 -1.326) 1.715 5.373 ( -1.006 -0.002 -0.090) 1.010 5.402 ( -1.540 0.348 -0.880) 1.808 5.728 ( 0.230 0.014 0.098) 0.251 5.730 ( 0.208 0.044 -0.014) 0.213 6.430 ( 1.083 -1.039 0.085) 1.503 6.483 ( 0.093 -2.160 -2.561) 3.352 6.842 ( 0.072 0.436 1.229) 1.306 6.923 ( -0.846 1.154 -2.081) 2.525 6.962 ( -0.323 0.189 1.687) 1.728 7.034 ( -0.970 -0.339 -0.841) 1.328 7.049 ( -0.061 -0.021 0.056) 0.085 7.051 ( -0.296 0.030 -0.120) 0.321 7.420 ( 0.639 -0.587 -0.193) 0.889 7.425 ( 1.671 -0.537 -0.542) 1.837 7.553 ( 0.314 -0.047 0.686) 0.756 7.565 ( -1.948 0.296 1.624) 2.553 7.621 ( -0.312 0.335 -1.752) 1.811 7.651 ( -2.723 0.990 -1.362) 3.201 ======================= Grid point 84 (29/52) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.740 ( 7.035 -2.360 7.222) 10.355 0.873 ( 5.349 -3.115 6.794) 9.191 0.919 ( 1.247 -1.256 -0.933) 2.001 0.995 ( 0.952 -2.171 2.794) 3.664 1.020 ( 3.305 -2.877 1.416) 4.605 1.064 ( 0.480 0.013 1.476) 1.552 1.083 ( 1.995 -0.151 4.966) 5.354 1.150 ( 0.993 1.289 3.297) 3.676 1.192 ( -0.170 -1.296 3.107) 3.371 1.263 ( 1.120 2.802 -1.188) 3.243 1.284 ( 1.056 -0.234 1.282) 1.678 1.430 ( -2.559 -3.697 3.380) 5.625 1.464 ( 1.896 -2.112 2.001) 3.473 1.571 ( -4.508 -1.763 -5.883) 7.618 1.596 ( 0.564 4.106 -1.769) 4.507 1.700 ( -0.686 2.304 -0.824) 2.541 1.724 ( -1.701 -0.528 -0.241) 1.797 1.752 ( 1.213 4.374 -0.943) 4.636 1.803 ( -3.816 6.002 -2.659) 7.593 1.818 ( 0.675 -0.626 -1.338) 1.624 1.889 ( -0.097 -1.823 1.911) 2.643 1.901 ( 0.302 0.838 -0.599) 1.073 1.967 ( -1.494 -0.478 -3.545) 3.877 2.014 ( -1.319 -1.125 0.393) 1.778 2.050 ( -0.992 -2.380 -1.687) 3.082 2.111 ( -3.117 2.552 -4.766) 6.240 2.203 ( -3.711 -1.811 -3.525) 5.430 2.257 ( -1.911 1.210 -4.579) 5.107 2.349 ( 1.163 -3.285 2.201) 4.121 2.427 ( 0.366 1.095 0.319) 1.198 2.536 ( -0.107 -1.936 3.824) 4.288 2.595 ( 0.847 2.823 4.627) 5.486 2.610 ( 1.445 -0.562 4.803) 5.047 2.644 ( 2.464 0.606 1.669) 3.037 2.684 ( 4.870 -0.691 3.193) 5.864 2.692 ( 3.179 -1.954 0.569) 3.775 2.729 ( -0.184 0.673 1.039) 1.251 2.762 ( 1.427 2.540 1.643) 3.345 2.818 ( 1.433 -1.558 -1.236) 2.451 2.832 ( 2.937 -1.204 0.672) 3.245 2.882 ( 2.428 1.181 -0.825) 2.823 2.923 ( -0.457 -3.622 -0.466) 3.681 2.964 ( 1.596 -1.181 0.120) 1.990 2.968 ( -0.550 -2.059 -3.360) 3.979 3.050 ( 4.877 -0.288 3.801) 6.190 3.166 ( 4.455 -0.213 0.653) 4.508 3.205 ( -0.151 -0.015 -0.124) 0.196 3.215 ( 1.185 -1.734 1.885) 2.822 3.243 ( 0.667 0.913 -0.089) 1.134 3.414 ( 4.124 -0.697 -5.933) 7.259 3.474 ( -4.429 1.258 1.322) 4.790 3.523 ( -2.160 -2.432 1.203) 3.468 3.551 ( 1.324 1.632 -1.828) 2.786 3.637 ( -3.343 0.024 -1.874) 3.833 3.734 ( -1.380 0.669 0.907) 1.781 3.789 ( 0.289 4.108 0.659) 4.170 3.827 ( 0.686 -1.137 0.748) 1.524 3.844 ( 1.727 -0.478 -0.641) 1.903 3.849 ( 1.646 -0.598 0.491) 1.819 3.926 ( -0.785 -0.109 -1.396) 1.606 4.062 ( -3.455 -0.327 -3.632) 5.024 4.084 ( 2.967 -0.534 2.595) 3.978 4.092 ( 2.442 -0.046 2.797) 3.713 4.137 ( -6.863 -0.929 -7.954) 10.546 4.174 ( -1.361 0.032 -0.325) 1.400 4.183 ( -1.181 -0.197 -0.512) 1.302 5.041 ( 0.429 -0.378 0.447) 0.726 5.047 ( 0.206 -0.351 0.246) 0.475 5.243 ( 1.120 -0.426 0.922) 1.512 5.318 ( -1.885 0.543 -0.381) 1.998 5.336 ( -0.262 0.120 -2.023) 2.044 5.341 ( -0.413 -0.049 -0.998) 1.081 5.358 ( -0.377 -0.090 -1.008) 1.080 5.373 ( -1.020 0.209 -1.296) 1.663 5.733 ( 0.258 0.006 0.066) 0.266 5.734 ( 0.208 -0.006 0.002) 0.208 6.461 ( 1.168 -1.025 0.143) 1.560 6.494 ( -0.388 -1.893 -1.332) 2.347 6.844 ( 0.453 0.205 0.893) 1.022 6.894 ( -1.238 1.518 -1.224) 2.310 6.959 ( 0.415 0.011 1.239) 1.307 7.010 ( -1.533 -0.309 -0.842) 1.776 7.046 ( -0.140 0.082 0.212) 0.267 7.047 ( -0.133 -0.035 0.166) 0.216 7.443 ( 1.200 -0.726 0.111) 1.407 7.467 ( 1.957 -0.528 -1.189) 2.350 7.520 ( -2.000 0.286 1.332) 2.420 7.564 ( 0.396 -0.138 -0.110) 0.434 7.580 ( -2.520 1.401 -0.678) 2.962 7.608 ( -1.137 0.011 -1.404) 1.806 ======================= Grid point 85 (30/52) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.864 ( -4.073 -2.497 4.009) 6.237 0.864 ( 4.073 2.497 4.009) 6.237 0.989 ( -2.472 -0.365 5.999) 6.499 0.989 ( 2.472 0.365 5.999) 6.499 1.065 ( -1.185 -1.860 1.482) 2.657 1.065 ( 1.185 1.860 1.482) 2.657 1.122 ( -0.238 -1.746 1.203) 2.134 1.122 ( 0.238 1.746 1.203) 2.134 1.248 ( 0.331 -2.961 1.000) 3.143 1.248 ( -0.331 2.961 1.000) 3.143 1.343 ( -5.427 -1.023 -0.276) 5.529 1.343 ( 5.427 1.023 -0.276) 5.529 1.509 ( -2.660 -6.414 0.325) 6.952 1.509 ( 2.660 6.414 0.325) 6.952 1.653 ( 3.153 -2.872 -3.945) 5.810 1.653 ( -3.153 2.872 -3.945) 5.810 1.708 ( -0.981 -0.803 0.690) 1.444 1.708 ( 0.981 0.803 0.690) 1.444 1.795 ( 2.315 -2.044 -2.174) 3.777 1.795 ( -2.315 2.044 -2.174) 3.777 1.900 ( -1.249 -3.412 1.524) 3.940 1.900 ( 1.249 3.412 1.524) 3.940 1.994 ( -0.929 -2.190 -1.573) 2.852 1.994 ( 0.929 2.190 -1.573) 2.852 2.046 ( 1.967 -3.399 -3.293) 5.125 2.046 ( -1.967 3.399 -3.293) 5.125 2.194 ( 2.000 -3.303 -5.805) 6.972 2.194 ( -2.000 3.303 -5.805) 6.972 2.407 ( 0.606 -3.443 2.643) 4.382 2.407 ( -0.606 3.443 2.643) 4.382 2.560 ( -0.125 -4.146 5.235) 6.679 2.560 ( 0.125 4.146 5.235) 6.679 2.664 ( -2.920 0.420 5.359) 6.118 2.664 ( 2.920 -0.420 5.359) 6.118 2.698 ( -0.834 -1.347 1.765) 2.371 2.698 ( 0.834 1.347 1.765) 2.371 2.794 ( -3.256 -1.686 0.966) 3.792 2.794 ( 3.256 1.686 0.966) 3.792 2.827 ( -4.720 -0.338 -3.598) 5.944 2.827 ( 4.720 0.338 -3.598) 5.944 2.925 ( -3.010 -1.213 -2.078) 3.853 2.925 ( 3.010 1.213 -2.078) 3.853 2.977 ( -1.802 -3.498 -0.504) 3.966 2.977 ( 1.802 3.498 -0.504) 3.966 3.153 ( -4.347 -1.535 5.247) 6.984 3.153 ( 4.347 1.535 5.247) 6.984 3.222 ( -0.709 -1.413 2.504) 2.961 3.222 ( 0.709 1.413 2.504) 2.961 3.325 ( -7.052 1.038 1.893) 7.375 3.325 ( 7.052 -1.038 1.893) 7.375 3.515 ( -2.290 0.703 -3.550) 4.282 3.515 ( 2.290 -0.703 -3.550) 4.282 3.556 ( -0.416 -2.099 0.515) 2.200 3.556 ( 0.416 2.099 0.515) 2.200 3.756 ( -0.020 -5.959 -1.048) 6.051 3.756 ( 0.020 5.959 -1.048) 6.051 3.848 ( -0.398 -1.907 -1.096) 2.235 3.848 ( 0.398 1.907 -1.096) 2.235 3.936 ( -2.822 -1.877 -3.252) 4.697 3.936 ( 2.822 1.877 -3.252) 4.697 3.990 ( -1.048 0.154 -2.895) 3.082 3.990 ( 1.048 -0.154 -2.895) 3.082 4.145 ( -1.392 0.027 0.361) 1.438 4.145 ( 1.392 -0.027 0.361) 1.438 4.152 ( -1.702 -0.055 1.166) 2.064 4.152 ( 1.702 0.055 1.166) 2.064 5.049 ( -0.078 0.003 0.488) 0.494 5.049 ( 0.078 -0.003 0.488) 0.494 5.275 ( -1.762 0.539 0.531) 1.918 5.275 ( 1.762 -0.539 0.531) 1.918 5.334 ( -0.178 -0.053 -1.838) 1.847 5.334 ( 0.178 0.053 -1.838) 1.847 5.358 ( -0.307 0.109 -1.274) 1.315 5.358 ( 0.307 -0.109 -1.274) 1.315 5.737 ( -0.032 -0.015 0.035) 0.050 5.737 ( 0.032 0.015 0.035) 0.050 6.486 ( -0.948 -0.093 -0.249) 0.985 6.486 ( 0.948 0.093 -0.249) 0.985 6.861 ( 0.551 -0.700 0.246) 0.924 6.861 ( -0.551 0.700 0.246) 0.924 6.979 ( -1.443 -0.093 -0.117) 1.451 6.979 ( 1.443 0.093 -0.117) 1.451 7.045 ( -0.046 -0.082 0.219) 0.238 7.045 ( 0.046 0.082 0.219) 0.238 7.476 ( -1.568 0.490 0.382) 1.686 7.476 ( 1.568 -0.490 0.382) 1.686 7.519 ( -2.205 0.844 -0.854) 2.510 7.519 ( 2.205 -0.844 -0.854) 2.510 7.585 ( -1.043 0.143 -0.601) 1.212 7.585 ( 1.043 -0.143 -0.601) 1.212 ======================= Grid point 90 (31/52) ======================= q-point: ( 0.17 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.725 ( 8.178 -0.000 7.082) 10.818 0.850 ( 5.239 -0.000 5.363) 7.497 0.918 ( 2.252 -0.000 -0.814) 2.395 0.971 ( 2.648 -0.000 -0.664) 2.730 0.995 ( 2.751 -0.000 4.639) 5.393 1.063 ( 0.642 -0.000 1.397) 1.538 1.087 ( 1.264 -0.000 5.313) 5.461 1.164 ( -3.019 0.000 2.455) 3.891 1.187 ( 3.387 -0.000 4.594) 5.707 1.263 ( 1.624 -0.000 -0.203) 1.637 1.307 ( 2.086 -0.000 1.094) 2.356 1.403 ( -1.537 0.000 4.527) 4.781 1.441 ( 1.135 -0.000 1.350) 1.764 1.554 ( -3.240 0.000 -7.646) 8.304 1.665 ( -0.878 0.000 -0.839) 1.214 1.667 ( -0.659 0.000 -0.494) 0.823 1.748 ( -3.085 0.000 -1.143) 3.290 1.780 ( 0.748 -0.000 0.773) 1.076 1.818 ( 0.349 -0.000 -0.692) 0.775 1.841 ( 2.581 -0.000 -0.981) 2.761 1.866 ( -4.276 0.000 -3.827) 5.739 1.888 ( -4.306 0.000 2.309) 4.886 1.984 ( 1.051 -0.000 -5.828) 5.922 1.998 ( 0.285 -0.000 0.608) 0.672 2.034 ( -4.522 0.000 -1.837) 4.880 2.132 ( -1.890 0.000 -5.391) 5.713 2.190 ( -3.905 0.000 -2.765) 4.785 2.264 ( -1.372 0.000 -3.998) 4.227 2.325 ( 1.162 -0.000 2.803) 3.034 2.434 ( 0.724 -0.000 -1.777) 1.918 2.522 ( -0.081 0.000 6.792) 6.793 2.604 ( 1.148 -0.000 4.971) 5.102 2.637 ( 3.089 -0.000 -0.069) 3.090 2.650 ( -0.696 0.000 3.900) 3.961 2.655 ( 2.492 -0.000 4.955) 5.546 2.680 ( 7.175 -0.000 -1.133) 7.264 2.750 ( 1.840 -0.000 1.359) 2.288 2.778 ( -0.898 0.000 -0.595) 1.078 2.808 ( 3.117 -0.000 -0.403) 3.143 2.816 ( 0.538 -0.000 1.557) 1.648 2.887 ( 3.733 -0.000 1.844) 4.164 2.890 ( 0.838 -0.000 -1.163) 1.434 2.956 ( 0.554 -0.000 -1.177) 1.301 2.961 ( 0.700 -0.000 -4.721) 4.772 3.050 ( 5.321 -0.000 4.805) 7.169 3.165 ( 5.215 -0.000 0.248) 5.221 3.202 ( 0.659 -0.000 -0.021) 0.659 3.204 ( -0.793 0.000 2.070) 2.216 3.250 ( 0.749 -0.000 -0.240) 0.787 3.409 ( 3.886 -0.000 -6.153) 7.277 3.494 ( 0.158 -0.000 -0.257) 0.302 3.495 ( -6.819 0.000 2.875) 7.401 3.564 ( 2.480 -0.000 -2.070) 3.230 3.636 ( -2.775 0.000 -3.068) 4.137 3.736 ( -4.097 0.000 3.291) 5.255 3.814 ( 0.383 -0.000 0.434) 0.579 3.820 ( 0.873 -0.000 0.753) 1.153 3.845 ( 2.112 -0.000 0.799) 2.258 3.846 ( 3.239 -0.000 -1.176) 3.446 3.924 ( -1.549 0.000 -2.621) 3.045 4.060 ( -4.164 0.000 -4.587) 6.195 4.080 ( 3.554 -0.000 3.099) 4.716 4.093 ( 2.677 -0.000 3.253) 4.213 4.130 ( -7.116 0.000 -7.888) 10.623 4.174 ( -1.514 0.000 -0.260) 1.536 4.181 ( -0.677 0.000 -0.623) 0.920 5.039 ( 0.523 -0.000 0.430) 0.677 5.045 ( 0.307 -0.000 0.132) 0.334 5.240 ( 1.105 -0.000 0.868) 1.405 5.321 ( -1.982 0.000 -0.154) 1.988 5.337 ( -0.160 0.000 -2.513) 2.518 5.340 ( -0.413 0.000 -0.827) 0.925 5.357 ( -0.407 0.000 -1.151) 1.221 5.374 ( -1.090 0.000 -1.374) 1.754 5.733 ( 0.258 -0.000 0.063) 0.265 5.734 ( 0.195 -0.000 -0.021) 0.196 6.455 ( 1.462 -0.000 0.062) 1.463 6.481 ( 0.246 -0.000 -1.359) 1.381 6.845 ( 0.202 -0.000 1.042) 1.061 6.904 ( -1.468 0.000 -1.603) 2.173 6.959 ( 0.382 -0.000 1.216) 1.275 7.008 ( -1.436 0.000 -0.781) 1.635 7.046 ( -0.152 0.000 0.172) 0.229 7.047 ( -0.131 0.000 0.176) 0.220 7.438 ( 1.324 -0.000 -0.056) 1.325 7.464 ( 2.071 -0.000 -1.361) 2.478 7.522 ( -2.127 0.000 1.493) 2.599 7.563 ( 0.554 -0.000 -0.066) 0.558 7.590 ( -3.065 0.000 -0.832) 3.176 7.608 ( -0.984 0.000 -1.380) 1.695 ======================= Grid point 91 (32/52) ======================= q-point: ( 0.33 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.851 ( -1.128 0.673 3.425) 3.668 0.886 ( 5.689 -0.479 4.630) 7.350 0.981 ( -0.933 0.269 3.697) 3.822 0.988 ( 2.612 -0.421 6.573) 7.086 1.041 ( -3.095 -0.757 1.239) 3.419 1.056 ( 0.302 -1.962 2.007) 2.823 1.122 ( 2.002 0.905 2.054) 3.007 1.127 ( 0.074 -1.101 0.897) 1.423 1.242 ( 1.436 0.928 1.752) 2.448 1.291 ( -0.745 2.483 -0.549) 2.650 1.342 ( -1.576 0.816 2.476) 3.047 1.367 ( 4.565 2.798 -0.385) 5.368 1.429 ( -2.895 -5.770 -0.757) 6.499 1.549 ( 2.674 -0.191 -2.018) 3.356 1.649 ( 0.934 2.812 -0.116) 2.966 1.677 ( -3.033 0.827 -1.379) 3.433 1.706 ( 0.336 -1.637 0.139) 1.677 1.741 ( -4.328 4.116 -2.788) 6.591 1.779 ( 0.293 0.394 -1.599) 1.672 1.806 ( -2.153 -0.743 -0.439) 2.319 1.847 ( -1.983 -3.995 -0.638) 4.505 1.916 ( 3.116 -0.171 1.122) 3.316 1.951 ( -3.584 -3.070 -1.811) 5.054 2.014 ( 2.199 1.150 -2.518) 3.536 2.033 ( 3.838 0.340 -2.039) 4.359 2.091 ( -2.855 2.669 -2.928) 4.883 2.155 ( 2.324 -2.453 -7.213) 7.965 2.223 ( -1.941 1.351 -5.033) 5.561 2.374 ( 1.676 -1.544 4.085) 4.678 2.442 ( -0.029 1.720 -0.090) 1.722 2.522 ( 0.241 -1.857 8.147) 8.359 2.612 ( 0.379 3.792 5.222) 6.464 2.649 ( 1.132 -1.871 5.459) 5.881 2.669 ( -1.286 0.427 1.324) 1.895 2.687 ( 0.143 -0.417 5.452) 5.470 2.715 ( -2.178 0.598 -0.029) 2.258 2.779 ( -2.093 -0.240 1.244) 2.447 2.804 ( 2.874 -0.014 1.047) 3.059 2.831 ( 1.978 0.738 -3.705) 4.264 2.837 ( 1.498 1.018 -2.620) 3.185 2.885 ( -1.306 -3.776 -3.207) 5.123 2.928 ( -2.611 -0.324 -1.352) 2.958 2.958 ( 2.325 -0.093 0.998) 2.532 3.019 ( 3.518 2.387 -2.402) 4.883 3.136 ( -2.433 -0.768 6.374) 6.866 3.172 ( 3.165 1.138 4.344) 5.494 3.200 ( -1.099 -1.504 3.191) 3.695 3.233 ( -0.939 0.334 1.495) 1.797 3.312 ( 6.597 -0.530 1.900) 6.886 3.345 ( -5.843 1.160 2.925) 6.636 3.493 ( 3.074 -1.331 -4.434) 5.557 3.515 ( 0.282 -0.630 -1.358) 1.523 3.552 ( -3.097 0.470 -1.018) 3.294 3.599 ( 0.560 3.920 -0.231) 3.967 3.686 ( -1.381 -4.958 -0.471) 5.168 3.818 ( -0.325 3.371 0.006) 3.387 3.829 ( -0.125 -0.729 -0.735) 1.043 3.871 ( -0.333 2.056 -2.528) 3.276 3.905 ( -2.554 -3.148 -4.050) 5.730 3.950 ( 1.662 0.487 -2.449) 3.000 3.989 ( 2.455 -0.034 -3.094) 3.950 3.992 ( -0.060 0.106 -2.836) 2.839 4.144 ( 1.554 -0.018 0.397) 1.604 4.145 ( -1.222 0.007 0.325) 1.265 4.152 ( -1.804 -0.029 1.268) 2.205 4.153 ( 1.604 0.026 1.077) 1.932 5.049 ( 0.320 -0.032 0.550) 0.638 5.050 ( 0.114 0.020 0.443) 0.457 5.270 ( 1.746 -0.274 0.466) 1.828 5.281 ( -1.771 0.268 0.619) 1.895 5.333 ( -0.190 -0.028 -1.609) 1.620 5.335 ( 0.066 0.034 -2.090) 2.091 5.357 ( 0.338 -0.063 -1.263) 1.309 5.360 ( -0.345 0.070 -1.296) 1.343 5.736 ( -0.021 -0.006 0.022) 0.032 5.737 ( 0.036 0.010 0.047) 0.060 6.485 ( -0.017 -0.040 -0.217) 0.222 6.487 ( 1.687 0.059 -0.296) 1.714 6.853 ( 0.454 -0.429 0.598) 0.865 6.870 ( -1.492 0.414 -0.084) 1.550 6.979 ( -1.350 -0.041 -0.087) 1.353 6.980 ( 1.543 0.053 -0.151) 1.551 7.044 ( -0.061 -0.044 0.259) 0.270 7.046 ( 0.024 0.038 0.177) 0.183 7.472 ( 1.837 -0.160 0.086) 1.846 7.483 ( -1.444 0.506 1.018) 1.838 7.508 ( 1.986 -0.699 -1.159) 2.403 7.526 ( -2.561 0.326 -0.907) 2.736 7.584 ( 1.056 -0.057 -0.561) 1.198 7.587 ( -1.024 0.082 -0.624) 1.202 ======================= Grid point 92 (33/52) ======================= q-point: (-0.50 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.780 ( -4.183 4.428 6.335) 8.789 0.908 ( -5.032 2.370 7.796) 9.576 0.950 ( -1.713 2.717 0.538) 3.257 0.974 ( -2.616 -5.074 3.478) 6.685 1.036 ( 0.654 0.443 3.003) 3.105 1.060 ( 0.880 -0.498 4.944) 5.046 1.101 ( -3.090 0.508 0.576) 3.184 1.169 ( 1.220 2.851 1.231) 3.337 1.213 ( -1.481 3.390 0.833) 3.792 1.244 ( -0.384 1.485 -0.223) 1.550 1.306 ( 0.108 2.448 1.331) 2.788 1.427 ( 0.282 -5.211 1.736) 5.500 1.499 ( 4.053 4.621 0.582) 6.174 1.562 ( 0.798 0.195 -0.045) 0.823 1.618 ( -1.070 2.942 -4.536) 5.511 1.667 ( -0.415 -5.643 2.128) 6.045 1.680 ( 0.251 -1.687 -1.947) 2.588 1.729 ( 1.794 -3.550 -1.628) 4.298 1.759 ( -0.475 0.479 -1.666) 1.797 1.813 ( -0.099 -2.051 -3.119) 3.734 1.833 ( -1.708 -3.601 -0.043) 3.986 1.915 ( -0.654 -1.632 0.846) 1.951 1.981 ( 2.562 -0.932 1.198) 2.978 2.024 ( 0.812 3.256 -2.071) 3.943 2.076 ( 0.348 1.164 0.040) 1.216 2.107 ( 3.727 1.877 -3.776) 5.628 2.218 ( 2.716 -1.132 -3.937) 4.915 2.240 ( 3.862 -0.041 -7.699) 8.614 2.381 ( -0.980 0.955 3.228) 3.506 2.419 ( -0.263 0.617 1.285) 1.449 2.545 ( -0.060 -0.165 2.672) 2.678 2.605 ( 0.552 3.728 5.992) 7.078 2.617 ( -1.345 0.040 6.310) 6.452 2.626 ( -3.037 -1.174 1.237) 3.483 2.666 ( -3.913 -2.204 2.974) 5.387 2.713 ( -0.643 -2.475 2.718) 3.732 2.740 ( -3.884 2.613 -2.012) 5.096 2.752 ( 0.456 2.638 2.303) 3.531 2.818 ( -4.782 -0.712 -1.374) 5.026 2.849 ( -1.022 -0.173 -1.178) 1.570 2.865 ( -1.215 -0.674 1.108) 1.778 2.936 ( 2.839 -0.120 -4.235) 5.099 2.981 ( -0.786 1.401 1.408) 2.136 3.008 ( -3.373 2.233 3.713) 5.491 3.074 ( -0.686 4.271 -0.094) 4.327 3.164 ( -3.032 -1.137 1.154) 3.437 3.198 ( -1.219 -0.770 -2.207) 2.636 3.235 ( -1.322 0.396 1.696) 2.187 3.238 ( -1.208 0.984 1.560) 2.205 3.423 ( -4.515 0.614 -5.634) 7.246 3.464 ( 5.354 -0.363 1.851) 5.676 3.527 ( 0.844 -1.153 -0.847) 1.661 3.561 ( 0.256 3.065 0.045) 3.076 3.632 ( 4.053 -0.944 -0.355) 4.176 3.699 ( -0.721 -4.952 -0.342) 5.016 3.758 ( -1.091 -0.460 -0.894) 1.484 3.837 ( -2.145 0.226 -0.655) 2.255 3.850 ( 0.493 0.763 2.255) 2.431 3.866 ( 0.314 1.585 -0.308) 1.644 3.924 ( -0.247 -0.454 0.176) 0.546 4.067 ( 2.299 0.364 -2.134) 3.158 4.087 ( -3.305 0.025 3.613) 4.896 4.098 ( -0.793 0.818 0.197) 1.157 4.146 ( 6.762 0.406 -7.950) 10.445 4.173 ( 1.450 0.011 -0.237) 1.470 4.184 ( 1.431 -0.018 -0.384) 1.482 5.047 ( -0.222 0.444 0.522) 0.721 5.051 ( -0.012 0.264 0.448) 0.520 5.248 ( -1.151 0.444 1.034) 1.610 5.310 ( 1.675 -0.601 -0.558) 1.865 5.335 ( 0.426 -0.009 -1.605) 1.660 5.341 ( 0.455 -0.029 -0.964) 1.066 5.359 ( 0.333 0.114 -0.825) 0.897 5.370 ( 0.883 -0.201 -1.162) 1.473 5.733 ( -0.255 0.008 0.074) 0.265 5.734 ( -0.241 -0.006 0.046) 0.246 6.476 ( -0.460 1.338 0.461) 1.488 6.518 ( 1.677 1.780 -1.475) 2.856 6.842 ( -0.925 -0.045 0.634) 1.123 6.872 ( 0.604 -1.854 -0.477) 2.007 6.959 ( -0.459 -0.008 1.277) 1.357 7.014 ( 1.694 0.303 -0.948) 1.964 7.045 ( 0.137 -0.091 0.315) 0.355 7.047 ( 0.118 0.029 0.128) 0.176 7.454 ( -0.897 1.018 0.620) 1.492 7.475 ( -1.771 0.784 -0.766) 2.083 7.515 ( 1.805 -0.507 0.784) 2.033 7.557 ( 2.055 -1.577 -0.925) 2.751 7.569 ( -0.558 0.022 0.280) 0.625 7.608 ( 1.241 -0.028 -1.409) 1.878 ======================= Grid point 93 (34/52) ======================= q-point: (-0.33 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.638 ( -5.771 6.058 8.288) 11.777 0.750 ( -6.501 8.691 8.705) 13.913 0.878 ( -3.612 -0.077 -1.825) 4.047 0.945 ( -5.652 -2.265 2.623) 6.630 0.966 ( -2.344 -0.796 8.327) 8.687 1.045 ( 1.034 7.083 -0.559) 7.179 1.096 ( 0.845 2.647 4.398) 5.202 1.113 ( -1.332 1.834 6.849) 7.214 1.207 ( -1.387 -3.868 -2.361) 4.739 1.254 ( 0.923 2.352 -0.891) 2.679 1.314 ( 3.007 3.972 4.284) 6.570 1.443 ( -2.405 3.904 3.900) 6.020 1.475 ( 1.954 -0.145 1.407) 2.412 1.563 ( -1.413 0.888 -2.098) 2.681 1.685 ( 1.991 -4.463 0.641) 4.929 1.691 ( 0.367 -1.695 0.145) 1.740 1.717 ( 3.348 -2.929 -2.258) 4.989 1.763 ( 1.306 -3.136 -2.519) 4.229 1.808 ( -0.249 -5.737 -2.888) 6.428 1.812 ( -0.648 -0.286 -1.726) 1.865 1.866 ( 3.432 -5.153 -1.801) 6.448 1.928 ( 1.295 0.005 0.031) 1.295 2.024 ( 1.725 1.956 0.562) 2.668 2.051 ( 2.041 -0.773 1.856) 2.866 2.059 ( 0.115 0.385 -0.220) 0.458 2.170 ( 1.469 -0.989 -3.399) 3.832 2.256 ( 0.768 0.980 0.084) 1.248 2.299 ( 1.984 1.507 -5.742) 6.259 2.362 ( 0.187 1.941 -0.828) 2.118 2.438 ( 1.802 1.441 1.443) 2.722 2.527 ( -2.399 -0.851 1.771) 3.101 2.547 ( -2.404 1.347 -1.792) 3.287 2.568 ( -2.539 2.661 3.217) 4.887 2.591 ( -3.055 -1.587 2.599) 4.314 2.616 ( -0.295 -0.480 4.820) 4.853 2.657 ( -2.210 1.675 0.915) 2.920 2.711 ( -2.027 -1.150 2.421) 3.360 2.729 ( -1.321 1.709 2.184) 3.072 2.758 ( -0.556 -0.002 -1.340) 1.450 2.783 ( -3.131 2.103 1.814) 4.186 2.847 ( -0.792 1.384 2.402) 2.883 2.918 ( -2.614 3.535 2.355) 4.988 2.948 ( -0.507 -1.825 1.730) 2.565 2.990 ( 2.048 0.355 -3.924) 4.441 3.041 ( 0.326 6.532 -3.973) 7.652 3.116 ( -2.230 1.014 -2.313) 3.369 3.139 ( -4.628 0.341 -1.110) 4.771 3.164 ( -4.381 -0.257 -3.530) 5.632 3.210 ( -1.499 -0.791 -2.999) 3.445 3.350 ( -1.933 0.478 -7.386) 7.650 3.522 ( 1.546 1.386 0.460) 2.126 3.553 ( 1.460 0.815 0.497) 1.744 3.604 ( 3.305 -0.187 1.454) 3.615 3.683 ( 0.567 -0.341 -1.046) 1.238 3.745 ( 2.649 -2.838 1.865) 4.307 3.771 ( 0.299 -2.130 1.064) 2.400 3.805 ( -0.665 -0.071 -0.370) 0.764 3.837 ( -0.892 0.629 2.853) 3.055 3.872 ( 1.044 2.671 3.333) 4.397 3.951 ( 1.998 -1.297 -0.548) 2.444 4.002 ( -3.733 0.791 6.214) 7.292 4.045 ( -1.833 -0.128 5.784) 6.069 4.113 ( -0.270 0.393 -5.416) 5.437 4.148 ( -1.468 0.214 -4.792) 5.016 4.207 ( 1.869 1.241 -1.883) 2.929 4.310 ( 5.905 0.067 -6.298) 8.634 5.037 ( -0.271 0.754 0.417) 0.903 5.046 ( -0.168 0.616 0.144) 0.654 5.229 ( -0.531 0.462 1.257) 1.441 5.331 ( 0.187 -0.685 -2.909) 2.995 5.349 ( 0.339 0.132 -0.216) 0.423 5.353 ( 0.941 -0.066 -0.634) 1.137 5.373 ( 0.980 0.013 0.048) 0.982 5.396 ( 1.250 -0.665 -0.550) 1.519 5.728 ( -0.240 -0.011 0.092) 0.257 5.729 ( -0.271 -0.095 0.045) 0.290 6.453 ( -0.597 2.471 0.589) 2.610 6.526 ( 0.796 4.402 -3.150) 5.472 6.833 ( -0.290 -0.914 1.062) 1.431 6.897 ( 0.443 -2.874 -1.731) 3.384 6.960 ( 0.273 -0.174 2.181) 2.205 7.040 ( 0.974 0.506 -0.925) 1.435 7.049 ( 0.154 0.042 0.032) 0.163 7.051 ( 0.305 -0.030 -0.083) 0.318 7.433 ( -0.439 1.523 0.140) 1.591 7.437 ( -1.342 1.277 -0.076) 1.854 7.551 ( 0.458 -0.625 0.916) 1.200 7.561 ( 0.838 -0.110 1.295) 1.546 7.608 ( 0.971 -2.086 -1.206) 2.598 7.636 ( 1.614 -0.789 -1.505) 2.343 ======================= Grid point 94 (35/52) ======================= q-point: (-0.17 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.530 ( 0.000 4.533 9.479) 10.507 0.596 ( 0.000 13.418 11.053) 17.385 0.820 ( 0.000 2.373 -4.082) 4.721 0.896 ( -0.000 -4.549 2.768) 5.325 0.952 ( 0.000 0.800 11.368) 11.397 1.010 ( 0.000 7.933 -3.463) 8.656 1.079 ( -0.000 -1.139 10.908) 10.967 1.118 ( -0.000 -1.094 5.165) 5.279 1.220 ( -0.000 -4.978 -3.712) 6.210 1.235 ( 0.000 3.199 0.007) 3.199 1.364 ( 0.000 3.739 6.529) 7.524 1.368 ( 0.000 2.768 4.476) 5.262 1.479 ( 0.000 6.363 -0.722) 6.404 1.549 ( -0.000 -2.327 -1.196) 2.617 1.700 ( -0.000 -1.488 0.813) 1.696 1.718 ( -0.000 -1.499 0.807) 1.702 1.778 ( -0.000 -2.424 -3.398) 4.174 1.800 ( -0.000 -3.662 -1.770) 4.067 1.810 ( -0.000 -3.214 -3.404) 4.681 1.861 ( -0.000 -3.452 -5.136) 6.188 1.907 ( -0.000 -1.578 1.146) 1.950 1.955 ( -0.000 -0.679 -1.947) 2.062 2.042 ( 0.000 0.180 2.051) 2.059 2.079 ( 0.000 1.610 2.583) 3.044 2.086 ( -0.000 -5.734 0.787) 5.788 2.184 ( -0.000 -3.184 -4.368) 5.406 2.266 ( 0.000 0.986 2.726) 2.898 2.294 ( 0.000 3.243 -4.795) 5.789 2.348 ( 0.000 2.309 -3.942) 4.568 2.453 ( 0.000 4.741 0.058) 4.741 2.474 ( 0.000 2.115 -1.088) 2.378 2.529 ( -0.000 -1.116 -1.350) 1.751 2.536 ( 0.000 0.157 4.721) 4.723 2.539 ( 0.000 0.624 3.788) 3.839 2.616 ( 0.000 1.280 3.139) 3.390 2.638 ( -0.000 -4.573 2.704) 5.312 2.670 ( 0.000 2.424 3.760) 4.473 2.693 ( 0.000 1.268 -0.646) 1.423 2.739 ( 0.000 0.660 3.431) 3.494 2.786 ( 0.000 1.326 -4.777) 4.958 2.833 ( 0.000 1.599 0.516) 1.680 2.854 ( 0.000 3.582 1.560) 3.907 2.990 ( 0.000 1.491 -0.159) 1.500 2.994 ( -0.000 -1.286 -2.962) 3.229 3.010 ( 0.000 4.874 -2.961) 5.703 3.054 ( -0.000 -0.430 -1.666) 1.721 3.089 ( -0.000 -0.029 -1.844) 1.845 3.116 ( 0.000 0.524 -3.944) 3.978 3.194 ( -0.000 -1.013 -4.253) 4.372 3.330 ( 0.000 0.572 -7.949) 7.970 3.535 ( 0.000 2.226 -0.345) 2.252 3.554 ( 0.000 1.656 -0.109) 1.660 3.643 ( -0.000 -0.293 1.220) 1.255 3.683 ( 0.000 0.393 -0.679) 0.784 3.783 ( -0.000 -2.124 0.479) 2.177 3.799 ( -0.000 -0.173 1.589) 1.598 3.803 ( -0.000 -0.450 -0.523) 0.689 3.824 ( -0.000 -1.963 4.213) 4.648 3.871 ( 0.000 1.954 3.952) 4.409 3.948 ( 0.000 1.108 7.692) 7.771 3.993 ( -0.000 -1.279 -2.101) 2.459 4.017 ( 0.000 0.252 7.562) 7.566 4.103 ( -0.000 -0.023 -4.398) 4.398 4.127 ( 0.000 0.129 -3.883) 3.886 4.220 ( 0.000 1.394 -2.757) 3.089 4.374 ( 0.000 0.293 -7.599) 7.605 5.030 ( 0.000 0.707 0.299) 0.768 5.040 ( 0.000 0.588 -0.116) 0.599 5.221 ( 0.000 0.411 1.287) 1.351 5.335 ( -0.000 -0.367 -2.722) 2.746 5.352 ( 0.000 0.155 -0.095) 0.182 5.364 ( -0.000 -0.281 -1.971) 1.991 5.386 ( -0.000 -0.015 0.745) 0.746 5.417 ( -0.000 -0.950 -0.510) 1.078 5.725 ( -0.000 -0.025 0.108) 0.110 5.727 ( -0.000 -0.158 0.026) 0.160 6.430 ( 0.000 2.491 0.401) 2.523 6.504 ( 0.000 4.582 -3.633) 5.848 6.837 ( -0.000 -0.959 1.294) 1.611 6.922 ( -0.000 -2.800 -2.561) 3.794 6.963 ( -0.000 -0.065 2.525) 2.526 7.048 ( 0.000 0.040 0.205) 0.209 7.050 ( 0.000 0.615 -1.113) 1.272 7.055 ( -0.000 -0.053 -0.377) 0.381 7.412 ( 0.000 1.357 0.341) 1.399 7.420 ( 0.000 1.332 -0.107) 1.336 7.550 ( 0.000 0.119 0.934) 0.942 7.585 ( -0.000 -1.121 2.019) 2.309 7.620 ( -0.000 -0.407 -2.150) 2.189 7.671 ( -0.000 -2.320 -1.514) 2.770 ======================= Grid point 97 (36/52) ======================= q-point: (-0.67 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.825 ( -1.504 0.000 6.193) 6.373 0.915 ( -6.227 0.000 0.820) 6.281 0.925 ( -2.916 0.000 7.948) 8.466 0.972 ( -3.216 0.000 4.237) 5.319 1.052 ( 5.152 -0.000 1.179) 5.285 1.055 ( 0.976 -0.000 7.285) 7.350 1.084 ( -4.701 0.000 -0.333) 4.713 1.187 ( 3.028 -0.000 0.267) 3.040 1.256 ( -0.492 0.000 -0.519) 0.715 1.261 ( -1.291 0.000 -1.008) 1.638 1.334 ( 0.363 -0.000 4.032) 4.048 1.373 ( 0.690 -0.000 -0.093) 0.696 1.539 ( 8.386 -0.000 -0.474) 8.399 1.562 ( -2.902 0.000 0.271) 2.914 1.613 ( -1.845 0.000 0.770) 1.999 1.638 ( -2.106 0.000 0.972) 2.319 1.674 ( -2.166 0.000 -3.909) 4.470 1.705 ( 2.040 -0.000 -0.478) 2.095 1.766 ( -2.846 0.000 -1.356) 3.153 1.788 ( -1.384 0.000 -0.753) 1.576 1.836 ( 3.742 -0.000 -3.529) 5.144 1.877 ( -1.967 0.000 -0.399) 2.007 1.977 ( 2.610 -0.000 2.342) 3.507 2.059 ( -0.456 0.000 -1.545) 1.611 2.076 ( 1.043 -0.000 0.003) 1.043 2.126 ( 4.507 -0.000 -2.171) 5.002 2.198 ( 1.937 -0.000 -5.802) 6.117 2.247 ( 4.349 -0.000 -8.284) 9.356 2.381 ( 0.259 -0.000 4.069) 4.077 2.429 ( -1.788 0.000 0.339) 1.820 2.544 ( 1.690 -0.000 6.132) 6.361 2.609 ( -2.871 0.000 5.478) 6.185 2.627 ( -2.666 0.000 1.775) 3.203 2.640 ( -2.582 0.000 4.828) 5.475 2.661 ( 1.168 -0.000 3.667) 3.849 2.673 ( -1.673 0.000 1.211) 2.065 2.756 ( -3.371 0.000 0.806) 3.466 2.789 ( -1.323 0.000 -0.519) 1.421 2.809 ( -3.542 0.000 -1.017) 3.686 2.832 ( -2.528 0.000 -2.411) 3.493 2.868 ( 0.525 -0.000 2.339) 2.397 2.935 ( 2.974 -0.000 -4.312) 5.238 2.991 ( -0.343 0.000 1.778) 1.810 3.018 ( -4.394 0.000 5.254) 6.849 3.127 ( 3.231 -0.000 -3.415) 4.701 3.134 ( -3.508 0.000 3.004) 4.619 3.195 ( -3.034 0.000 -2.726) 4.078 3.235 ( 0.243 -0.000 1.262) 1.285 3.247 ( -2.897 0.000 2.442) 3.789 3.427 ( -4.996 0.000 -5.533) 7.454 3.462 ( 6.004 -0.000 2.362) 6.452 3.519 ( 1.421 -0.000 -0.845) 1.653 3.604 ( -1.708 0.000 0.677) 1.837 3.605 ( 2.738 -0.000 -1.254) 3.012 3.662 ( 2.603 -0.000 0.770) 2.715 3.758 ( -2.688 0.000 -2.443) 3.632 3.837 ( -1.928 0.000 -0.388) 1.966 3.856 ( 1.552 -0.000 2.978) 3.358 3.877 ( 0.542 -0.000 -1.250) 1.362 3.920 ( -0.890 0.000 1.146) 1.451 4.070 ( 1.944 -0.000 -1.578) 2.504 4.087 ( -3.641 0.000 3.921) 5.351 4.104 ( -0.093 0.000 -0.798) 0.803 4.148 ( 7.064 -0.000 -7.923) 10.615 4.174 ( 1.688 -0.000 -0.090) 1.691 4.183 ( 1.062 -0.000 -0.292) 1.101 5.050 ( -0.101 0.000 0.586) 0.594 5.053 ( 0.073 -0.000 0.533) 0.538 5.251 ( -1.165 0.000 1.095) 1.599 5.306 ( 1.579 -0.000 -0.544) 1.670 5.335 ( 0.491 -0.000 -1.491) 1.570 5.341 ( 0.476 -0.000 -0.931) 1.046 5.360 ( 0.319 -0.000 -0.758) 0.822 5.369 ( 0.815 -0.000 -1.110) 1.377 5.733 ( -0.250 0.000 0.075) 0.261 5.734 ( -0.262 0.000 0.071) 0.272 6.486 ( -0.060 0.000 0.688) 0.691 6.530 ( 2.365 -0.000 -1.648) 2.883 6.843 ( -1.139 0.000 0.605) 1.290 6.858 ( 0.175 -0.000 -0.172) 0.245 6.959 ( -0.474 0.000 1.293) 1.377 7.016 ( 1.763 -0.000 -1.001) 2.027 7.044 ( 0.134 -0.000 0.370) 0.393 7.047 ( 0.110 -0.000 0.110) 0.156 7.462 ( -0.706 0.000 1.064) 1.277 7.481 ( -1.802 0.000 -0.400) 1.846 7.511 ( 1.880 -0.000 0.184) 1.889 7.545 ( 1.784 -0.000 -0.889) 1.993 7.569 ( -0.658 0.000 0.275) 0.713 7.608 ( 1.274 -0.000 -1.395) 1.889 ======================= Grid point 99 (37/52) ======================= q-point: (-0.50 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.716 ( -6.620 6.268 5.787) 10.798 0.808 ( -2.494 -2.040 7.262) 7.945 0.874 ( -3.863 2.909 6.475) 8.082 0.921 ( -1.480 -3.171 5.729) 6.713 0.951 ( -6.302 0.081 2.740) 6.873 1.078 ( 0.922 0.066 5.252) 5.333 1.128 ( 1.967 0.107 -3.669) 4.164 1.198 ( -0.988 7.949 3.673) 8.813 1.201 ( -1.689 3.842 -0.500) 4.227 1.273 ( 1.898 0.146 -1.352) 2.335 1.366 ( 3.588 4.716 2.360) 6.379 1.438 ( 3.050 -4.615 1.471) 5.724 1.477 ( -3.338 1.122 1.933) 4.017 1.578 ( -2.092 0.335 -1.140) 2.405 1.610 ( -0.810 -5.974 2.193) 6.415 1.623 ( -0.865 -6.509 1.512) 6.738 1.715 ( 3.262 2.145 -1.049) 4.043 1.735 ( 0.074 -0.790 -0.660) 1.032 1.765 ( -0.831 -1.104 -1.272) 1.878 1.803 ( 4.999 -1.940 -1.859) 5.676 1.856 ( 2.232 3.146 -2.437) 4.563 1.905 ( 1.196 -3.833 -0.845) 4.103 2.024 ( 1.954 -0.546 2.896) 3.536 2.059 ( 0.573 1.384 0.336) 1.535 2.067 ( -0.774 0.196 0.715) 1.072 2.175 ( 0.409 1.025 -2.537) 2.767 2.248 ( 1.177 -1.009 -3.268) 3.617 2.315 ( 1.725 0.365 -6.150) 6.398 2.395 ( 1.663 3.327 0.793) 3.803 2.433 ( 2.317 -2.223 0.768) 3.302 2.525 ( -2.353 0.802 3.631) 4.400 2.553 ( -2.311 -0.789 2.452) 3.461 2.583 ( -3.099 0.489 1.625) 3.533 2.589 ( -2.331 0.236 2.130) 3.166 2.621 ( -2.132 1.288 2.343) 3.419 2.680 ( -1.966 1.499 2.495) 3.513 2.696 ( 0.719 -1.132 1.729) 2.189 2.730 ( -1.637 -0.708 1.863) 2.579 2.777 ( -0.048 1.973 0.594) 2.061 2.803 ( -1.360 0.700 -0.677) 1.673 2.855 ( -1.375 0.276 3.212) 3.505 2.929 ( -1.155 -0.765 2.867) 3.184 2.950 ( -2.497 1.328 3.685) 4.646 2.995 ( 1.080 0.460 -4.599) 4.746 3.088 ( -1.910 0.984 -1.347) 2.536 3.116 ( -3.250 -0.326 -3.630) 4.883 3.164 ( -5.837 0.188 -3.611) 6.867 3.170 ( 0.152 3.705 -3.386) 5.022 3.200 ( -0.930 -1.225 -3.058) 3.423 3.355 ( -1.823 0.281 -6.792) 7.038 3.536 ( 1.336 0.646 2.383) 2.808 3.561 ( 2.103 0.424 1.144) 2.432 3.601 ( 2.141 -0.350 1.063) 2.415 3.659 ( 1.994 -2.023 -0.548) 2.893 3.734 ( 3.358 0.240 1.020) 3.518 3.751 ( 1.008 -1.166 0.984) 1.829 3.810 ( -0.868 0.631 0.922) 1.415 3.842 ( -1.902 0.152 1.900) 2.692 3.902 ( 0.979 2.448 2.071) 3.353 3.931 ( 1.780 -2.050 0.795) 2.830 4.011 ( -3.340 0.587 6.235) 7.097 4.042 ( -1.746 -0.232 6.289) 6.531 4.117 ( -0.792 0.215 -5.576) 5.636 4.149 ( -1.517 0.069 -4.680) 4.920 4.222 ( 2.524 1.003 -2.012) 3.380 4.305 ( 5.560 -0.564 -5.907) 8.132 5.045 ( -0.177 0.441 0.571) 0.743 5.052 ( -0.066 0.261 0.385) 0.470 5.233 ( -0.548 0.232 1.364) 1.488 5.323 ( 0.247 -0.420 -2.614) 2.659 5.350 ( 0.414 0.063 -0.100) 0.430 5.354 ( 0.889 0.051 -0.365) 0.963 5.373 ( 0.932 0.013 0.095) 0.937 5.389 ( 0.977 -0.327 -0.284) 1.069 5.728 ( -0.287 -0.007 0.100) 0.304 5.728 ( -0.282 -0.040 0.094) 0.300 6.479 ( -0.193 1.392 1.196) 1.845 6.572 ( 1.975 2.448 -3.851) 4.972 6.825 ( -0.667 -0.310 0.872) 1.140 6.864 ( -0.061 -2.012 -1.012) 2.253 6.958 ( 0.249 -0.056 2.349) 2.363 7.044 ( 0.775 0.181 -0.669) 1.039 7.049 ( 0.300 -0.012 0.237) 0.382 7.051 ( 0.421 0.049 -0.536) 0.683 7.451 ( -0.148 1.079 0.815) 1.360 7.451 ( -0.946 0.865 0.408) 1.345 7.541 ( 0.709 -0.595 0.639) 1.124 7.562 ( 0.131 0.103 1.114) 1.127 7.581 ( 1.083 -1.747 -0.680) 2.165 7.633 ( 1.056 -0.068 -1.720) 2.019 ======================= Grid point 100 (38/52) ======================= q-point: (-0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.598 ( 0.000 6.155 7.755) 9.901 0.762 ( 0.000 12.188 10.331) 15.978 0.826 ( -0.000 -6.324 6.600) 9.141 0.854 ( 0.000 2.713 -3.678) 4.571 0.938 ( -0.000 -3.371 9.980) 10.534 1.087 ( 0.000 0.924 3.204) 3.335 1.122 ( 0.000 8.859 9.445) 12.950 1.146 ( 0.000 7.633 -2.917) 8.171 1.161 ( -0.000 -4.037 -3.918) 5.626 1.276 ( 0.000 3.669 -0.689) 3.733 1.404 ( 0.000 3.074 3.309) 4.517 1.415 ( 0.000 3.652 4.274) 5.622 1.513 ( -0.000 -3.671 -0.218) 3.677 1.534 ( 0.000 2.042 -0.443) 2.090 1.642 ( -0.000 -6.895 2.492) 7.332 1.689 ( -0.000 -14.937 -1.725) 15.036 1.718 ( 0.000 0.846 1.387) 1.625 1.756 ( -0.000 -0.454 -0.980) 1.080 1.763 ( -0.000 -1.577 -2.414) 2.884 1.844 ( 0.000 0.948 -4.956) 5.046 1.902 ( -0.000 -0.018 0.805) 0.805 1.948 ( -0.000 -0.700 -1.497) 1.653 2.042 ( -0.000 -2.306 2.137) 3.144 2.046 ( 0.000 0.136 3.608) 3.611 2.087 ( 0.000 0.255 1.730) 1.749 2.159 ( -0.000 -0.921 -4.046) 4.150 2.262 ( -0.000 -0.930 -0.503) 1.057 2.321 ( 0.000 1.289 -5.195) 5.352 2.397 ( 0.000 4.873 -0.377) 4.888 2.483 ( 0.000 0.432 4.702) 4.722 2.498 ( -0.000 -3.453 0.355) 3.471 2.512 ( 0.000 3.659 -2.606) 4.492 2.544 ( 0.000 0.957 2.041) 2.254 2.554 ( 0.000 1.112 1.695) 2.027 2.590 ( -0.000 -3.039 1.702) 3.483 2.640 ( 0.000 2.709 3.698) 4.584 2.695 ( -0.000 -0.878 0.947) 1.292 2.722 ( 0.000 5.232 1.606) 5.473 2.765 ( 0.000 2.767 3.318) 4.320 2.801 ( 0.000 0.427 -2.083) 2.126 2.838 ( -0.000 -0.060 2.539) 2.540 2.892 ( 0.000 1.982 3.517) 4.037 2.969 ( -0.000 -2.315 0.555) 2.380 2.981 ( -0.000 -0.370 -3.875) 3.893 3.042 ( -0.000 -1.325 -2.074) 2.461 3.086 ( -0.000 -0.541 -4.630) 4.662 3.100 ( 0.000 5.878 -6.343) 8.648 3.131 ( 0.000 1.686 -0.636) 1.802 3.193 ( 0.000 1.396 -4.159) 4.387 3.337 ( 0.000 0.528 -7.159) 7.179 3.551 ( -0.000 -0.066 1.518) 1.519 3.576 ( 0.000 1.559 0.578) 1.662 3.634 ( -0.000 -1.177 1.136) 1.636 3.688 ( 0.000 0.411 -1.063) 1.140 3.767 ( 0.000 0.161 1.651) 1.658 3.794 ( -0.000 -0.557 -0.022) 0.557 3.800 ( -0.000 -0.101 1.434) 1.437 3.803 ( -0.000 -1.644 3.542) 3.905 3.897 ( 0.000 2.365 1.896) 3.031 3.964 ( 0.000 1.321 7.499) 7.614 3.973 ( -0.000 -2.048 -0.467) 2.100 4.019 ( 0.000 0.041 7.840) 7.841 4.103 ( 0.000 0.011 -4.608) 4.608 4.128 ( 0.000 0.061 -3.753) 3.754 4.241 ( 0.000 1.905 -2.769) 3.361 4.370 ( -0.000 -0.867 -7.162) 7.215 5.040 ( 0.000 0.787 0.496) 0.931 5.048 ( 0.000 0.601 0.198) 0.633 5.226 ( 0.000 0.385 1.411) 1.463 5.329 ( -0.000 -0.635 -2.893) 2.962 5.354 ( 0.000 0.184 0.046) 0.189 5.362 ( 0.000 0.004 -0.909) 0.909 5.385 ( -0.000 -0.023 0.655) 0.655 5.405 ( -0.000 -0.894 0.098) 0.900 5.725 ( -0.000 -0.142 0.106) 0.177 5.725 ( -0.000 -0.005 0.083) 0.083 6.464 ( 0.000 2.673 1.129) 2.902 6.568 ( 0.000 5.244 -4.831) 7.130 6.823 ( -0.000 -1.144 1.132) 1.610 6.881 ( -0.000 -3.480 -1.646) 3.849 6.962 ( -0.000 -0.068 2.589) 2.589 7.048 ( 0.000 0.040 0.293) 0.296 7.054 ( -0.000 -0.018 -0.106) 0.108 7.057 ( 0.000 0.423 -1.437) 1.498 7.432 ( 0.000 1.738 0.788) 1.909 7.441 ( 0.000 1.903 0.431) 1.951 7.549 ( -0.000 -0.496 0.938) 1.061 7.571 ( -0.000 -0.886 1.644) 1.868 7.604 ( -0.000 -2.199 -1.147) 2.480 7.648 ( -0.000 -0.944 -1.488) 1.762 ======================= Grid point 106 (39/52) ======================= q-point: ( 0.50 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.648 ( -0.000 -0.000 5.931) 5.931 0.774 ( 0.000 0.000 8.546) 8.546 0.855 ( -0.000 -0.000 6.828) 6.828 0.874 ( 0.000 0.000 0.282) 0.282 0.894 ( 0.000 0.000 10.542) 10.542 1.087 ( 0.000 0.000 4.779) 4.779 1.134 ( 0.000 0.000 -4.674) 4.674 1.201 ( -0.000 -0.000 -4.094) 4.094 1.218 ( 0.000 0.000 6.232) 6.232 1.311 ( -0.000 -0.000 -0.402) 0.402 1.429 ( -0.000 -0.000 2.375) 2.375 1.453 ( -0.000 -0.000 -0.472) 0.472 1.454 ( 0.000 0.000 1.459) 1.459 1.539 ( 0.000 0.000 -0.019) 0.019 1.571 ( 0.000 0.000 2.070) 2.070 1.590 ( 0.000 0.000 3.848) 3.848 1.732 ( 0.000 0.000 2.643) 2.643 1.749 ( 0.000 0.000 -2.862) 2.862 1.759 ( 0.000 0.000 -0.121) 0.121 1.853 ( 0.000 0.000 -5.109) 5.109 1.902 ( 0.000 0.000 0.313) 0.313 1.942 ( -0.000 -0.000 -1.007) 1.007 2.026 ( 0.000 0.000 1.705) 1.705 2.045 ( 0.000 0.000 4.917) 4.917 2.090 ( 0.000 0.000 1.112) 1.112 2.155 ( 0.000 0.000 -3.545) 3.545 2.255 ( 0.000 0.000 -1.434) 1.434 2.328 ( -0.000 -0.000 -5.337) 5.337 2.443 ( 0.000 0.000 -0.074) 0.074 2.461 ( -0.000 -0.000 0.681) 0.681 2.484 ( 0.000 0.000 5.100) 5.100 2.545 ( 0.000 0.000 -3.116) 3.116 2.547 ( -0.000 -0.000 -0.170) 0.170 2.560 ( 0.000 0.000 1.724) 1.724 2.567 ( -0.000 -0.000 3.558) 3.558 2.669 ( 0.000 0.000 5.111) 5.111 2.679 ( -0.000 -0.000 1.375) 1.375 2.774 ( -0.000 -0.000 1.771) 1.771 2.784 ( 0.000 0.000 3.104) 3.104 2.786 ( 0.000 0.000 -1.229) 1.229 2.840 ( 0.000 0.000 3.273) 3.273 2.900 ( -0.000 -0.000 2.629) 2.629 2.952 ( -0.000 -0.000 -0.869) 0.869 2.984 ( 0.000 0.000 -3.342) 3.342 3.031 ( -0.000 -0.000 -1.569) 1.569 3.081 ( -0.000 -0.000 -5.365) 5.365 3.130 ( -0.000 -0.000 -5.622) 5.622 3.143 ( 0.000 0.000 -0.025) 0.025 3.213 ( 0.000 0.000 -5.604) 5.604 3.340 ( -0.000 -0.000 -6.836) 6.836 3.545 ( 0.000 0.000 3.437) 3.437 3.586 ( -0.000 -0.000 0.882) 0.882 3.625 ( 0.000 0.000 1.169) 1.169 3.691 ( -0.000 -0.000 -1.320) 1.320 3.779 ( -0.000 -0.000 1.553) 1.553 3.785 ( 0.000 0.000 3.583) 3.583 3.790 ( 0.000 0.000 0.020) 0.020 3.799 ( 0.000 0.000 1.634) 1.634 3.918 ( -0.000 -0.000 -0.822) 0.822 3.954 ( 0.000 0.000 1.852) 1.852 3.974 ( 0.000 0.000 7.272) 7.272 4.019 ( -0.000 -0.000 8.168) 8.168 4.103 ( -0.000 -0.000 -4.699) 4.699 4.128 ( 0.000 0.000 -3.741) 3.741 4.255 ( -0.000 -0.000 -2.815) 2.815 4.362 ( 0.000 0.000 -6.678) 6.678 5.045 ( 0.000 0.000 0.583) 0.583 5.052 ( 0.000 0.000 0.359) 0.359 5.228 ( 0.000 0.000 1.472) 1.472 5.324 ( -0.000 -0.000 -2.765) 2.765 5.355 ( -0.000 -0.000 0.118) 0.118 5.363 ( 0.000 0.000 -0.600) 0.600 5.385 ( 0.000 0.000 0.603) 0.603 5.399 ( -0.000 -0.000 0.343) 0.343 5.724 ( 0.000 0.000 0.146) 0.146 5.725 ( -0.000 -0.000 0.070) 0.070 6.482 ( -0.000 -0.000 1.541) 1.541 6.605 ( 0.000 0.000 -5.517) 5.517 6.815 ( 0.000 0.000 1.003) 1.003 6.856 ( 0.000 0.000 -1.024) 1.024 6.962 ( 0.000 0.000 2.619) 2.619 7.048 ( 0.000 0.000 0.337) 0.337 7.054 ( 0.000 0.000 0.088) 0.088 7.060 ( -0.000 -0.000 -1.617) 1.617 7.445 ( 0.000 0.000 1.146) 1.146 7.455 ( -0.000 -0.000 0.809) 0.809 7.543 ( -0.000 -0.000 0.753) 0.753 7.566 ( 0.000 0.000 1.511) 1.511 7.586 ( 0.000 0.000 -0.668) 0.668 7.644 ( -0.000 -0.000 -1.660) 1.660 ======================= Grid point 123 (40/52) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.681 ( 0.000 0.000 -7.100) 7.100 0.681 ( 0.000 0.000 7.100) 7.100 0.738 ( 0.000 0.000 -10.027) 10.027 0.738 ( 0.000 0.000 10.027) 10.027 1.044 ( 0.000 0.000 -1.531) 1.531 1.044 ( 0.000 0.000 1.531) 1.531 1.203 ( 0.000 0.000 -1.853) 1.853 1.203 ( 0.000 0.000 1.853) 1.853 1.214 ( 0.000 0.000 -1.217) 1.217 1.214 ( 0.000 0.000 1.217) 1.217 1.416 ( 0.000 0.000 -0.641) 0.641 1.416 ( 0.000 0.000 0.641) 0.641 1.505 ( 0.000 0.000 -5.388) 5.388 1.505 ( 0.000 0.000 5.388) 5.388 1.727 ( 0.000 0.000 -2.124) 2.124 1.727 ( 0.000 0.000 2.124) 2.124 1.743 ( 0.000 0.000 -2.691) 2.691 1.743 ( 0.000 0.000 2.691) 2.691 1.822 ( 0.000 0.000 -1.093) 1.093 1.822 ( 0.000 0.000 1.093) 1.093 1.938 ( 0.000 0.000 -0.497) 0.497 1.938 ( 0.000 0.000 0.497) 0.497 2.097 ( 0.000 0.000 -2.836) 2.836 2.097 ( 0.000 0.000 2.836) 2.836 2.132 ( 0.000 0.000 -3.886) 3.886 2.132 ( 0.000 0.000 3.886) 3.886 2.227 ( 0.000 0.000 -3.141) 3.141 2.227 ( 0.000 0.000 3.141) 3.141 2.337 ( 0.000 0.000 -4.608) 4.608 2.337 ( 0.000 0.000 4.608) 4.608 2.488 ( 0.000 0.000 -2.481) 2.481 2.488 ( 0.000 0.000 2.481) 2.481 2.601 ( 0.000 0.000 -0.947) 0.947 2.601 ( 0.000 0.000 0.947) 0.947 2.670 ( 0.000 0.000 -2.977) 2.977 2.670 ( 0.000 0.000 2.977) 2.977 2.721 ( 0.000 0.000 -0.854) 0.854 2.721 ( 0.000 0.000 0.854) 0.854 2.740 ( 0.000 0.000 -0.550) 0.550 2.740 ( 0.000 0.000 0.550) 0.550 2.790 ( 0.000 0.000 -1.823) 1.823 2.790 ( 0.000 0.000 1.823) 1.823 2.958 ( 0.000 0.000 -5.327) 5.327 2.958 ( 0.000 0.000 5.327) 5.327 3.047 ( 0.000 0.000 -0.907) 0.907 3.047 ( 0.000 0.000 0.907) 0.907 3.080 ( 0.000 0.000 -5.777) 5.777 3.080 ( 0.000 0.000 5.777) 5.777 3.156 ( 0.000 0.000 -7.090) 7.090 3.156 ( 0.000 0.000 7.090) 7.090 3.528 ( 0.000 0.000 -0.957) 0.957 3.528 ( 0.000 0.000 0.957) 0.957 3.666 ( 0.000 0.000 -0.833) 0.833 3.666 ( 0.000 0.000 0.833) 0.833 3.796 ( 0.000 0.000 -0.233) 0.233 3.796 ( 0.000 0.000 0.233) 0.233 3.845 ( 0.000 0.000 -2.427) 2.427 3.845 ( 0.000 0.000 2.427) 2.427 3.979 ( 0.000 0.000 -6.163) 6.163 3.979 ( 0.000 0.000 6.163) 6.163 4.014 ( 0.000 0.000 -2.844) 2.844 4.014 ( 0.000 0.000 2.844) 2.844 4.118 ( 0.000 0.000 -5.514) 5.514 4.118 ( 0.000 0.000 5.514) 5.514 4.201 ( 0.000 0.000 -8.724) 8.724 4.201 ( 0.000 0.000 8.724) 8.724 5.030 ( 0.000 0.000 -0.295) 0.295 5.030 ( 0.000 0.000 0.295) 0.295 5.265 ( 0.000 0.000 -3.349) 3.349 5.265 ( 0.000 0.000 3.349) 3.349 5.348 ( 0.000 0.000 -0.046) 0.046 5.348 ( 0.000 0.000 0.046) 0.046 5.404 ( 0.000 0.000 -0.980) 0.980 5.404 ( 0.000 0.000 0.980) 0.980 5.727 ( 0.000 0.000 -0.049) 0.049 5.727 ( 0.000 0.000 0.049) 0.049 6.428 ( 0.000 0.000 -1.457) 1.457 6.428 ( 0.000 0.000 1.457) 1.457 6.881 ( 0.000 0.000 -2.444) 2.444 6.881 ( 0.000 0.000 2.444) 2.444 7.013 ( 0.000 0.000 -2.163) 2.163 7.013 ( 0.000 0.000 2.163) 2.163 7.050 ( 0.000 0.000 -0.135) 0.135 7.050 ( 0.000 0.000 0.135) 0.135 7.407 ( 0.000 0.000 -0.154) 0.154 7.407 ( 0.000 0.000 0.154) 0.154 7.577 ( 0.000 0.000 -1.825) 1.825 7.577 ( 0.000 0.000 1.825) 1.825 7.641 ( 0.000 0.000 -2.440) 2.440 7.641 ( 0.000 0.000 2.440) 2.440 ======================= Grid point 125 (41/52) ======================= q-point: ( 0.17 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.752 ( 5.077 1.160 0.000) 5.208 0.777 ( 4.437 -1.527 -0.000) 4.692 0.798 ( 5.364 -4.968 0.000) 7.311 0.810 ( 6.611 -8.106 -0.000) 10.460 1.051 ( 0.926 1.114 0.000) 1.448 1.055 ( 0.942 0.060 0.000) 0.944 1.173 ( -0.752 1.730 0.000) 1.886 1.183 ( -1.335 -0.039 -0.000) 1.336 1.229 ( 1.547 2.273 0.000) 2.749 1.238 ( 0.746 0.421 0.000) 0.856 1.407 ( -1.773 -0.323 0.000) 1.802 1.426 ( -0.309 -3.058 -0.000) 3.074 1.494 ( -0.113 -1.475 0.000) 1.479 1.495 ( -0.634 -1.554 -0.000) 1.678 1.686 ( -4.279 2.104 0.000) 4.768 1.705 ( -2.210 -1.213 0.000) 2.521 1.749 ( 1.155 2.311 -0.000) 2.583 1.759 ( 1.429 1.351 0.000) 1.967 1.796 ( -0.749 3.789 0.000) 3.862 1.818 ( -1.390 -0.170 0.000) 1.400 1.892 ( -2.211 2.497 0.000) 3.335 1.915 ( -1.768 -2.742 0.000) 3.263 2.005 ( -4.140 2.267 0.000) 4.720 2.051 ( -3.606 -2.271 0.000) 4.261 2.106 ( -2.058 2.243 0.000) 3.043 2.131 ( -2.386 -0.900 0.000) 2.550 2.216 ( -1.265 0.203 0.000) 1.281 2.222 ( -1.308 -1.297 -0.000) 1.842 2.369 ( 1.541 0.416 0.000) 1.596 2.394 ( 0.549 -3.759 0.000) 3.799 2.492 ( 3.864 0.622 0.000) 3.914 2.530 ( 2.260 -5.203 0.000) 5.673 2.597 ( 0.658 5.035 0.000) 5.078 2.641 ( 4.654 -0.725 0.000) 4.710 2.679 ( 2.723 -0.689 -0.000) 2.808 2.681 ( 0.633 -1.916 0.000) 2.018 2.725 ( 2.349 4.268 0.000) 4.871 2.764 ( 1.417 1.716 0.000) 2.226 2.767 ( 4.200 1.784 0.000) 4.563 2.782 ( 0.665 -3.108 0.000) 3.179 2.844 ( 2.724 -5.505 -0.000) 6.142 2.862 ( 2.242 -6.392 0.000) 6.774 2.935 ( -1.900 0.894 -0.000) 2.100 2.944 ( -0.705 -0.602 0.000) 0.926 3.029 ( 2.541 3.120 -0.000) 4.024 3.063 ( 2.520 -2.389 0.000) 3.472 3.130 ( 3.758 2.490 0.000) 4.508 3.157 ( 3.528 -1.815 0.000) 3.968 3.178 ( 3.017 1.018 -0.000) 3.184 3.195 ( 3.727 -1.612 0.000) 4.061 3.521 ( -0.463 0.285 0.000) 0.544 3.536 ( -0.767 -1.976 0.000) 2.119 3.633 ( -2.905 1.113 0.000) 3.111 3.651 ( -1.853 -1.938 0.000) 2.681 3.796 ( 0.074 0.632 0.000) 0.636 3.797 ( 0.376 0.544 0.000) 0.661 3.818 ( -0.787 4.063 0.000) 4.138 3.860 ( 0.581 -2.515 0.000) 2.582 3.945 ( -3.006 0.603 0.000) 3.066 3.961 ( -2.086 -1.628 -0.000) 2.646 4.022 ( -0.000 0.051 -0.000) 0.051 4.026 ( 0.177 -0.495 0.000) 0.525 4.125 ( 0.792 -0.077 -0.000) 0.796 4.128 ( 0.751 -0.504 0.000) 0.904 4.172 ( -2.071 0.463 -0.000) 2.122 4.180 ( -1.822 -0.777 0.000) 1.981 5.035 ( 0.371 -0.315 0.000) 0.487 5.037 ( 0.415 -0.582 0.000) 0.715 5.267 ( 0.193 0.054 -0.000) 0.201 5.268 ( 0.237 -0.243 0.000) 0.340 5.344 ( -0.483 -0.119 0.000) 0.497 5.344 ( -0.493 -0.145 -0.000) 0.514 5.384 ( -1.631 0.207 -0.000) 1.644 5.386 ( -1.572 0.004 0.000) 1.572 5.729 ( 0.203 0.035 0.000) 0.206 5.729 ( 0.207 -0.003 -0.000) 0.207 6.439 ( 0.729 -0.994 0.000) 1.232 6.447 ( 0.951 -2.234 -0.000) 2.428 6.872 ( -0.373 1.232 0.000) 1.288 6.879 ( -0.145 0.133 0.000) 0.197 7.004 ( -0.809 -0.027 0.000) 0.809 7.005 ( -0.808 -0.160 -0.000) 0.823 7.050 ( -0.045 -0.010 0.000) 0.046 7.050 ( -0.040 -0.060 0.000) 0.072 7.418 ( 0.869 -0.536 0.000) 1.021 7.421 ( 0.988 -0.962 0.000) 1.379 7.571 ( -0.504 0.205 0.000) 0.544 7.575 ( -0.357 -0.430 -0.000) 0.559 7.615 ( -1.918 1.069 0.000) 2.196 7.618 ( -1.740 0.532 0.000) 1.820 ======================= Grid point 127 (42/52) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.848 ( 4.556 0.382 0.000) 4.572 0.868 ( 2.273 -4.687 0.000) 5.209 0.963 ( 5.656 -6.413 0.000) 8.551 0.997 ( 6.124 -4.992 0.000) 7.901 1.063 ( 0.958 1.802 0.000) 2.040 1.068 ( 0.272 -0.186 -0.000) 0.330 1.153 ( -1.086 1.035 0.000) 1.500 1.164 ( -0.440 -0.523 0.000) 0.684 1.240 ( 1.468 2.749 0.000) 3.117 1.252 ( 1.498 0.870 -0.000) 1.732 1.357 ( -1.955 1.389 0.000) 2.398 1.424 ( -2.888 -3.305 -0.000) 4.389 1.507 ( -0.125 -3.251 -0.000) 3.253 1.527 ( 0.642 -4.428 -0.000) 4.474 1.556 ( -2.219 7.135 0.000) 7.472 1.664 ( -2.562 -0.347 0.000) 2.585 1.734 ( -3.580 2.840 0.000) 4.569 1.751 ( -0.951 2.919 0.000) 3.070 1.754 ( -0.166 3.967 0.000) 3.971 1.788 ( 3.264 3.306 0.000) 4.646 1.896 ( 3.156 2.631 0.000) 4.109 1.925 ( -2.750 -3.512 0.000) 4.460 1.962 ( -2.482 -4.126 -0.000) 4.815 1.966 ( -0.348 -3.519 0.000) 3.536 2.054 ( -4.975 -2.593 -0.000) 5.610 2.059 ( -1.842 1.897 0.000) 2.644 2.162 ( -3.037 2.328 0.000) 3.826 2.175 ( -3.593 1.085 -0.000) 3.753 2.395 ( 1.595 -1.815 -0.000) 2.416 2.419 ( 0.744 -2.290 0.000) 2.408 2.592 ( 3.505 3.867 0.000) 5.219 2.620 ( 5.294 -0.814 0.000) 5.356 2.637 ( 3.945 -4.116 0.000) 5.702 2.699 ( 0.272 -0.398 0.000) 0.483 2.737 ( 3.957 1.850 -0.000) 4.368 2.747 ( 2.273 -0.222 -0.000) 2.284 2.755 ( -0.839 1.792 0.000) 1.979 2.783 ( -1.070 -1.030 -0.000) 1.485 2.783 ( 3.494 -1.590 0.000) 3.839 2.843 ( 1.142 -2.012 -0.000) 2.313 2.856 ( -1.906 1.472 0.000) 2.408 2.885 ( -0.870 2.434 -0.000) 2.585 2.915 ( 1.121 -4.443 0.000) 4.582 2.975 ( -0.054 -4.470 0.000) 4.470 3.123 ( 6.445 1.211 -0.000) 6.558 3.160 ( 4.114 -0.557 0.000) 4.152 3.194 ( 3.824 -0.311 0.000) 3.837 3.226 ( 2.231 -2.509 0.000) 3.358 3.268 ( 5.835 1.641 -0.000) 6.061 3.316 ( 6.404 -1.178 0.000) 6.511 3.492 ( -3.601 0.872 0.000) 3.705 3.521 ( 0.960 -0.638 0.000) 1.153 3.546 ( -4.377 1.172 0.000) 4.532 3.619 ( -2.849 -3.625 0.000) 4.611 3.758 ( -1.296 5.548 0.000) 5.697 3.800 ( 0.156 3.481 0.000) 3.485 3.818 ( 1.630 0.480 -0.000) 1.699 3.858 ( -3.865 -0.478 0.000) 3.895 3.887 ( -0.496 -3.453 0.000) 3.488 3.917 ( -3.420 -2.971 -0.000) 4.531 3.989 ( -2.942 -0.044 0.000) 2.942 3.996 ( -3.040 -0.382 -0.000) 3.064 4.148 ( 0.273 0.175 -0.000) 0.324 4.151 ( 1.285 -0.072 0.000) 1.287 4.152 ( 1.068 -0.135 0.000) 1.076 4.158 ( -0.420 -0.361 0.000) 0.554 5.047 ( 0.480 -0.399 0.000) 0.625 5.050 ( 0.386 -0.553 0.000) 0.675 5.274 ( 0.607 -0.139 -0.000) 0.622 5.277 ( 0.463 -0.298 0.000) 0.551 5.328 ( -1.225 0.041 -0.000) 1.225 5.328 ( -1.158 0.061 0.000) 1.160 5.352 ( -0.993 0.087 0.000) 0.996 5.355 ( -1.100 -0.060 0.000) 1.101 5.734 ( 0.232 -0.012 0.000) 0.233 5.734 ( 0.218 -0.028 -0.000) 0.220 6.464 ( 0.913 -1.188 0.000) 1.499 6.478 ( 0.485 -1.943 0.000) 2.003 6.860 ( 0.065 1.037 0.000) 1.039 6.874 ( -0.289 0.294 0.000) 0.412 6.987 ( -0.778 -0.098 0.000) 0.784 6.987 ( -0.845 -0.135 -0.000) 0.856 7.048 ( -0.094 0.008 0.000) 0.094 7.049 ( -0.109 -0.010 0.000) 0.109 7.446 ( 1.455 -0.687 0.000) 1.609 7.453 ( 1.473 -1.186 0.000) 1.891 7.547 ( -1.759 0.626 0.000) 1.867 7.549 ( -2.452 0.608 -0.000) 2.526 7.581 ( -0.335 0.379 0.000) 0.506 7.586 ( -0.823 0.148 -0.000) 0.836 ======================= Grid point 129 (43/52) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.904 ( -1.653 -3.963 0.000) 4.294 0.904 ( 1.653 3.963 0.000) 4.294 1.057 ( -0.186 -5.822 0.000) 5.825 1.057 ( 0.186 5.822 0.000) 5.825 1.079 ( -0.137 -0.172 0.000) 0.220 1.079 ( 0.137 0.172 0.000) 0.220 1.148 ( -0.825 0.318 0.000) 0.884 1.148 ( 0.825 -0.318 0.000) 0.884 1.263 ( -0.953 -1.666 0.000) 1.919 1.263 ( 0.953 1.666 0.000) 1.919 1.346 ( -2.734 -0.951 0.000) 2.895 1.346 ( 2.734 0.951 0.000) 2.895 1.540 ( -1.718 -3.494 0.000) 3.894 1.540 ( 1.718 3.494 0.000) 3.894 1.567 ( 4.226 -2.282 0.000) 4.802 1.567 ( -4.226 2.282 -0.000) 4.802 1.722 ( -0.828 -0.447 0.000) 0.941 1.722 ( 0.828 0.447 0.000) 0.941 1.770 ( 3.200 -2.730 0.000) 4.206 1.770 ( -3.200 2.730 0.000) 4.206 1.912 ( 2.209 -4.213 0.000) 4.757 1.912 ( -2.209 4.213 0.000) 4.757 1.965 ( -2.913 -1.596 0.000) 3.322 1.965 ( 2.913 1.596 0.000) 3.322 2.051 ( -1.830 -4.811 0.000) 5.148 2.051 ( 1.830 4.811 0.000) 5.148 2.095 ( -0.995 -0.482 0.000) 1.106 2.095 ( 0.995 0.482 0.000) 1.106 2.431 ( 0.275 -1.123 0.000) 1.156 2.431 ( -0.275 1.123 0.000) 1.156 2.656 ( -3.532 -1.664 0.000) 3.905 2.656 ( 3.532 1.664 0.000) 3.905 2.710 ( -2.667 -0.299 0.000) 2.684 2.710 ( 2.667 0.299 0.000) 2.684 2.733 ( -2.642 -1.200 -0.000) 2.902 2.733 ( 2.642 1.200 0.000) 2.902 2.787 ( -0.810 0.007 -0.000) 0.810 2.787 ( 0.810 -0.007 0.000) 0.810 2.814 ( -2.884 -0.453 0.000) 2.920 2.814 ( 2.884 0.453 -0.000) 2.920 2.870 ( -2.330 -2.073 0.000) 3.119 2.870 ( 2.330 2.073 -0.000) 3.119 2.963 ( -2.476 -1.340 0.000) 2.815 2.963 ( 2.476 1.340 0.000) 2.815 3.205 ( -0.760 -0.625 0.000) 0.984 3.205 ( 0.760 0.625 0.000) 0.984 3.248 ( -0.774 -0.436 0.000) 0.889 3.248 ( 0.774 0.436 0.000) 0.889 3.379 ( 3.718 -2.345 0.000) 4.395 3.379 ( -3.718 2.345 0.000) 4.395 3.453 ( 3.132 -2.441 0.000) 3.971 3.453 ( -3.132 2.441 -0.000) 3.971 3.579 ( -2.963 0.577 0.000) 3.018 3.579 ( 2.963 -0.577 0.000) 3.018 3.729 ( -2.303 0.090 0.000) 2.305 3.729 ( 2.303 -0.090 0.000) 2.305 3.850 ( -0.228 -0.033 -0.000) 0.230 3.850 ( 0.228 0.033 -0.000) 0.230 3.878 ( -0.459 0.011 0.000) 0.459 3.878 ( 0.459 -0.011 0.000) 0.459 3.954 ( -0.451 0.022 0.000) 0.451 3.954 ( 0.451 -0.022 0.000) 0.451 4.154 ( -0.183 0.008 0.000) 0.183 4.154 ( 0.183 -0.008 0.000) 0.183 4.167 ( -0.054 -0.008 0.000) 0.055 4.167 ( 0.054 0.008 0.000) 0.055 5.055 ( -0.093 -0.002 0.000) 0.093 5.055 ( 0.093 0.002 0.000) 0.093 5.288 ( -0.051 -0.055 0.000) 0.075 5.288 ( 0.051 0.055 0.000) 0.075 5.307 ( 0.058 -0.050 0.000) 0.076 5.307 ( -0.058 0.050 0.000) 0.076 5.344 ( -0.080 0.003 0.000) 0.080 5.344 ( 0.080 -0.003 0.000) 0.080 5.737 ( -0.009 -0.001 0.000) 0.009 5.737 ( 0.009 0.001 0.000) 0.009 6.483 ( -0.471 -0.005 0.000) 0.471 6.483 ( 0.471 0.005 0.000) 0.471 6.864 ( -0.491 -0.005 0.000) 0.491 6.864 ( 0.491 0.005 0.000) 0.491 6.978 ( 0.001 -0.002 0.000) 0.002 6.978 ( -0.001 0.002 0.000) 0.002 7.047 ( -0.014 0.004 0.000) 0.014 7.047 ( 0.014 -0.004 0.000) 0.014 7.480 ( -0.763 -0.063 0.000) 0.765 7.480 ( 0.763 0.063 0.000) 0.765 7.510 ( -0.521 -0.049 0.000) 0.523 7.510 ( 0.521 0.049 -0.000) 0.523 7.578 ( -0.060 -0.006 0.000) 0.060 7.578 ( 0.060 0.006 0.000) 0.060 ======================= Grid point 139 (44/52) ======================= q-point: ( 0.17 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.842 ( 3.866 -0.000 -3.948) 5.526 0.842 ( 3.866 -0.000 3.948) 5.526 0.943 ( 6.715 0.000 -1.216) 6.824 0.943 ( 6.715 0.000 1.216) 6.824 1.069 ( 0.464 -0.000 -1.525) 1.594 1.069 ( 0.464 -0.000 1.525) 1.594 1.160 ( -0.820 0.000 -2.301) 2.443 1.160 ( -0.820 0.000 2.301) 2.443 1.260 ( 1.162 -0.000 -1.800) 2.142 1.260 ( 1.162 -0.000 1.800) 2.142 1.391 ( -0.930 0.000 -7.232) 7.291 1.391 ( -0.930 0.000 7.232) 7.291 1.486 ( -0.680 0.000 -0.821) 1.066 1.486 ( -0.680 0.000 0.821) 1.066 1.631 ( -1.801 0.000 -0.323) 1.830 1.631 ( -1.801 0.000 0.323) 1.830 1.765 ( -2.167 0.000 -2.563) 3.357 1.765 ( -2.167 0.000 2.563) 3.357 1.811 ( 0.777 0.000 -0.216) 0.807 1.811 ( 0.777 0.000 0.216) 0.807 1.874 ( 1.670 -0.000 -3.704) 4.062 1.874 ( 1.670 -0.000 3.704) 4.062 1.957 ( -4.160 0.000 -3.611) 5.509 1.957 ( -4.160 0.000 3.611) 5.509 2.050 ( -3.334 0.000 -1.924) 3.849 2.050 ( -3.334 0.000 1.924) 3.849 2.179 ( -2.509 0.000 -3.033) 3.936 2.179 ( -2.509 0.000 3.033) 3.936 2.394 ( 1.446 0.000 -2.649) 3.018 2.394 ( 1.446 0.000 2.649) 3.018 2.608 ( 5.647 -0.000 -1.825) 5.935 2.608 ( 5.647 -0.000 1.825) 5.935 2.663 ( 1.809 0.000 -1.012) 2.073 2.663 ( 1.809 0.000 1.012) 2.073 2.746 ( 3.000 -0.000 -0.230) 3.009 2.746 ( 3.000 -0.000 0.230) 3.009 2.770 ( -0.313 0.000 -0.221) 0.383 2.770 ( -0.313 0.000 0.221) 0.383 2.798 ( 0.198 0.000 -2.753) 2.760 2.798 ( 0.198 0.000 2.753) 2.760 2.878 ( 0.541 0.000 -0.586) 0.797 2.878 ( 0.541 0.000 0.586) 0.797 2.925 ( 0.948 -0.000 -1.634) 1.889 2.925 ( 0.948 0.000 1.634) 1.889 3.144 ( 5.725 0.000 -2.976) 6.453 3.144 ( 5.725 -0.000 2.976) 6.453 3.200 ( 2.407 0.000 -0.962) 2.592 3.200 ( 2.407 -0.000 0.962) 2.592 3.294 ( 5.898 0.000 -4.119) 7.194 3.294 ( 5.898 -0.000 4.119) 7.194 3.507 ( -1.552 0.000 -0.875) 1.782 3.507 ( -1.552 0.000 0.875) 1.782 3.575 ( -2.974 0.000 -2.008) 3.588 3.575 ( -2.974 0.000 2.008) 3.588 3.812 ( 0.470 0.000 -0.601) 0.763 3.812 ( 0.470 0.000 0.601) 0.763 3.837 ( -0.661 0.000 -0.087) 0.667 3.837 ( -0.661 0.000 0.087) 0.667 3.878 ( -3.601 0.000 -0.874) 3.705 3.878 ( -3.601 0.000 0.874) 3.705 3.991 ( -2.811 0.000 -0.923) 2.958 3.991 ( -2.811 0.000 0.923) 2.958 4.150 ( 1.360 -0.000 -2.307) 2.679 4.150 ( 1.360 -0.000 2.307) 2.679 4.153 ( -0.168 0.000 -1.958) 1.965 4.153 ( -0.168 0.000 1.958) 1.965 5.045 ( 0.570 -0.000 -0.099) 0.578 5.045 ( 0.570 0.000 0.099) 0.578 5.274 ( 0.509 -0.000 -2.483) 2.535 5.274 ( 0.509 -0.000 2.483) 2.535 5.328 ( -1.076 0.000 -0.277) 1.111 5.328 ( -1.076 0.000 0.277) 1.111 5.354 ( -1.102 0.000 -0.598) 1.254 5.354 ( -1.102 0.000 0.598) 1.254 5.734 ( 0.222 -0.000 -0.009) 0.222 5.734 ( 0.222 -0.000 0.009) 0.222 6.461 ( 1.174 0.000 -0.501) 1.276 6.461 ( 1.174 0.000 0.501) 1.276 6.871 ( -0.313 0.000 -1.411) 1.446 6.871 ( -0.313 0.000 1.411) 1.446 6.986 ( -0.780 0.000 -1.294) 1.510 6.986 ( -0.780 0.000 1.294) 1.510 7.049 ( -0.095 0.000 -0.015) 0.096 7.049 ( -0.095 0.000 0.015) 0.096 7.444 ( 1.610 0.000 -0.561) 1.705 7.444 ( 1.610 0.000 0.561) 1.705 7.551 ( -1.926 0.000 -1.212) 2.275 7.551 ( -1.926 0.000 1.212) 2.275 7.585 ( -0.887 0.000 -0.644) 1.097 7.585 ( -0.887 0.000 0.644) 1.097 ======================= Grid point 141 (45/52) ======================= q-point: ( 0.33 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.886 ( 0.762 1.549 0.000) 1.727 0.934 ( 3.270 -3.865 0.000) 5.062 0.998 ( 0.394 2.795 0.000) 2.823 1.062 ( 1.799 -4.543 0.000) 4.887 1.077 ( 0.234 -0.048 0.000) 0.239 1.079 ( 0.185 -0.099 -0.000) 0.210 1.151 ( 0.429 0.337 0.000) 0.545 1.152 ( -0.184 0.135 0.000) 0.228 1.268 ( -0.355 1.876 0.000) 1.909 1.280 ( 0.169 0.257 0.000) 0.308 1.360 ( -1.253 2.981 0.000) 3.234 1.374 ( 1.732 2.363 0.000) 2.930 1.477 ( -1.074 -3.537 0.000) 3.697 1.496 ( 2.054 -4.951 -0.000) 5.361 1.619 ( 2.508 4.984 0.000) 5.580 1.625 ( -3.006 4.777 0.000) 5.644 1.705 ( 0.038 -3.060 0.000) 3.060 1.710 ( -3.736 -2.399 0.000) 4.440 1.780 ( -0.541 4.439 0.000) 4.472 1.824 ( -3.715 6.396 0.000) 7.397 1.848 ( -1.288 -5.647 0.000) 5.792 1.913 ( -2.524 -5.454 0.000) 6.010 1.950 ( 4.329 -0.394 -0.000) 4.347 1.965 ( 2.286 -3.301 0.000) 4.016 2.008 ( 3.596 2.922 0.000) 4.633 2.048 ( 1.641 -2.688 0.000) 3.149 2.118 ( -2.299 1.850 -0.000) 2.951 2.122 ( -2.598 1.646 0.000) 3.075 2.423 ( 1.292 0.348 -0.000) 1.337 2.434 ( 1.029 -0.775 0.000) 1.289 2.660 ( -1.278 2.101 0.000) 2.459 2.686 ( 1.271 0.847 -0.000) 1.528 2.700 ( 2.454 -1.023 -0.000) 2.659 2.703 ( -2.157 -0.427 0.000) 2.199 2.727 ( -1.671 0.712 0.000) 1.816 2.742 ( 2.002 -0.328 0.000) 2.029 2.782 ( -0.262 -0.348 0.000) 0.435 2.782 ( 0.654 -0.265 -0.000) 0.706 2.811 ( -0.439 0.186 -0.000) 0.477 2.816 ( 2.820 -0.233 0.000) 2.829 2.854 ( -2.787 0.078 0.000) 2.788 2.870 ( -1.689 -1.989 0.000) 2.609 2.964 ( 2.032 1.464 0.000) 2.505 2.975 ( 3.516 0.132 0.000) 3.519 3.206 ( -1.209 0.834 0.000) 1.468 3.215 ( -1.098 0.422 0.000) 1.176 3.234 ( 1.631 -0.971 -0.000) 1.898 3.241 ( 1.637 -1.197 0.000) 2.028 3.377 ( 2.697 1.820 0.000) 3.253 3.412 ( -0.950 -2.731 -0.000) 2.892 3.424 ( 0.153 3.105 -0.000) 3.109 3.460 ( -3.212 -1.552 0.000) 3.567 3.574 ( 3.710 0.137 -0.000) 3.713 3.580 ( 0.667 -0.445 0.000) 0.802 3.731 ( -2.990 0.307 0.000) 3.006 3.732 ( -5.227 0.218 -0.000) 5.232 3.847 ( -0.627 -0.214 0.000) 0.663 3.848 ( -0.405 -0.247 -0.000) 0.475 3.880 ( 3.531 0.167 -0.000) 3.534 3.880 ( 3.105 0.155 0.000) 3.109 3.954 ( 0.125 0.010 0.000) 0.126 3.954 ( -0.324 -0.012 -0.000) 0.324 4.154 ( -0.079 -0.008 -0.010) 0.080 4.154 ( 0.078 -0.001 0.010) 0.079 4.167 ( 0.069 -0.002 -0.009) 0.070 4.167 ( 0.097 -0.006 0.009) 0.097 5.055 ( 0.248 0.009 -0.004) 0.248 5.055 ( 0.329 0.007 0.004) 0.329 5.287 ( 0.367 -0.044 0.000) 0.370 5.288 ( 0.438 -0.098 -0.000) 0.449 5.307 ( -0.332 0.086 -0.000) 0.343 5.307 ( -0.369 0.037 0.000) 0.371 5.344 ( 0.040 0.003 -0.104) 0.111 5.344 ( 0.051 0.003 0.104) 0.116 5.737 ( 0.021 0.001 -0.018) 0.028 5.737 ( 0.022 0.001 0.018) 0.028 6.483 ( 0.711 0.001 -0.030) 0.711 6.483 ( 1.099 -0.003 0.030) 1.099 6.864 ( -0.424 0.005 -0.439) 0.610 6.864 ( -0.337 0.004 0.439) 0.553 6.978 ( 0.075 0.004 -0.050) 0.090 6.978 ( 0.075 0.004 0.050) 0.090 7.047 ( -0.009 -0.004 -0.039) 0.040 7.047 ( -0.007 -0.003 0.039) 0.040 7.480 ( 1.192 0.111 0.000) 1.197 7.481 ( 2.063 0.048 -0.000) 2.064 7.509 ( -1.898 -0.084 0.000) 1.900 7.509 ( -1.268 -0.133 -0.000) 1.275 7.578 ( -0.016 0.028 -0.092) 0.098 7.578 ( -0.011 0.027 0.092) 0.097 ======================= Grid point 143 (46/52) ======================= q-point: (-0.50 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.856 ( -2.492 2.439 0.000) 3.487 0.937 ( -3.228 5.719 0.000) 6.567 1.006 ( -0.193 -6.615 0.000) 6.618 1.027 ( -5.358 1.569 0.000) 5.583 1.049 ( -2.403 3.060 -0.000) 3.891 1.079 ( 0.045 1.181 0.000) 1.182 1.153 ( 1.198 1.291 0.000) 1.761 1.171 ( 0.315 0.417 -0.000) 0.523 1.225 ( -1.009 1.571 0.000) 1.867 1.249 ( -2.627 0.451 0.000) 2.666 1.364 ( 2.783 2.036 0.000) 3.448 1.462 ( 4.202 -5.036 0.000) 6.559 1.479 ( 0.629 3.190 0.000) 3.251 1.547 ( 0.780 2.735 0.000) 2.845 1.563 ( -0.468 0.348 0.000) 0.583 1.655 ( 3.808 0.116 0.000) 3.810 1.684 ( 0.076 -6.321 -0.000) 6.322 1.718 ( -0.616 -2.238 0.000) 2.321 1.756 ( -1.764 -1.430 0.000) 2.271 1.757 ( 0.644 4.423 -0.000) 4.470 1.831 ( -2.923 -5.690 0.000) 6.397 1.931 ( 1.331 -3.906 0.000) 4.127 2.008 ( 1.359 1.125 0.000) 1.764 2.034 ( 2.967 5.789 -0.000) 6.505 2.045 ( 1.687 3.423 0.000) 3.816 2.074 ( 1.293 -0.030 0.000) 1.293 2.129 ( 3.251 -2.640 0.000) 4.188 2.154 ( 4.902 -2.531 0.000) 5.516 2.423 ( -1.606 1.859 0.000) 2.456 2.434 ( 0.347 0.191 0.000) 0.396 2.583 ( -3.079 2.932 0.000) 4.251 2.636 ( -4.189 1.467 0.000) 4.439 2.674 ( -2.625 -2.040 0.000) 3.324 2.701 ( -1.369 3.794 0.000) 4.033 2.718 ( -0.929 -2.902 0.000) 3.047 2.735 ( -3.303 0.162 -0.000) 3.307 2.746 ( -2.444 -0.388 0.000) 2.475 2.795 ( 1.008 0.947 0.000) 1.383 2.797 ( -2.116 0.820 -0.000) 2.270 2.829 ( -3.624 -3.631 0.000) 5.130 2.853 ( 3.836 0.860 0.000) 3.931 2.871 ( 2.475 -0.227 -0.000) 2.485 2.983 ( 1.499 5.773 0.000) 5.964 3.021 ( 1.323 2.689 0.000) 2.997 3.121 ( -6.107 1.023 -0.000) 6.192 3.157 ( -3.833 -0.907 0.000) 3.939 3.199 ( -4.746 0.323 0.000) 4.757 3.228 ( -3.815 -1.940 0.000) 4.280 3.280 ( -5.495 2.943 0.000) 6.233 3.321 ( -6.143 -0.302 0.000) 6.151 3.489 ( 4.296 0.366 0.000) 4.312 3.514 ( 3.273 -1.246 0.000) 3.502 3.558 ( 0.571 2.692 0.000) 2.752 3.649 ( 2.555 -0.172 0.000) 2.561 3.698 ( 1.085 -2.768 0.000) 2.973 3.753 ( 1.287 -3.933 0.000) 4.138 3.825 ( -0.961 1.506 0.000) 1.786 3.860 ( 1.663 -0.400 0.000) 1.710 3.923 ( 1.359 2.392 0.000) 2.751 3.942 ( 2.662 1.072 0.000) 2.870 3.993 ( 3.349 0.533 -0.000) 3.391 4.000 ( 3.550 0.202 0.000) 3.556 4.148 ( -0.145 0.229 -0.000) 0.271 4.152 ( -1.035 0.057 0.000) 1.037 4.154 ( -1.017 0.175 -0.000) 1.032 4.160 ( 0.354 -0.114 0.000) 0.371 5.053 ( -0.217 0.550 0.000) 0.592 5.056 ( -0.111 0.414 0.000) 0.429 5.277 ( -0.639 0.273 0.000) 0.695 5.280 ( -0.509 0.157 0.000) 0.532 5.327 ( 1.365 -0.090 -0.000) 1.368 5.327 ( 1.442 -0.073 0.000) 1.444 5.352 ( 0.878 0.089 0.000) 0.882 5.355 ( 1.008 -0.061 -0.000) 1.010 5.734 ( -0.237 0.030 0.000) 0.239 5.735 ( -0.225 0.014 -0.000) 0.226 6.485 ( 0.072 1.966 0.000) 1.967 6.499 ( 0.567 1.307 0.000) 1.425 6.851 ( -0.568 -0.404 0.000) 0.697 6.865 ( -0.147 -1.052 0.000) 1.062 6.988 ( 0.828 0.126 0.000) 0.838 6.989 ( 0.900 0.102 -0.000) 0.905 7.048 ( 0.110 0.010 0.000) 0.111 7.049 ( 0.125 -0.014 0.000) 0.126 7.460 ( -1.082 1.526 0.000) 1.870 7.470 ( -1.239 1.313 0.000) 1.805 7.535 ( 2.451 -1.523 0.000) 2.886 7.536 ( 1.710 -1.193 -0.000) 2.085 7.580 ( 0.143 0.137 0.000) 0.198 7.584 ( 0.542 -0.135 -0.000) 0.558 ======================= Grid point 145 (47/52) ======================= q-point: (-0.33 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.765 ( -4.292 2.872 0.000) 5.164 0.809 ( -5.897 3.190 -0.000) 6.704 0.888 ( -3.847 7.895 0.000) 8.782 0.937 ( -4.071 11.153 -0.000) 11.873 1.022 ( -0.805 -3.527 0.000) 3.618 1.059 ( -1.588 1.199 0.000) 1.990 1.145 ( -0.686 -2.397 0.000) 2.493 1.182 ( 1.222 0.093 0.000) 1.225 1.198 ( -1.607 -1.659 0.000) 2.310 1.240 ( 0.757 1.391 -0.000) 1.584 1.425 ( 3.539 1.854 0.000) 3.995 1.460 ( 0.152 1.759 -0.000) 1.766 1.510 ( 0.316 -0.101 0.000) 0.332 1.521 ( -1.183 2.356 -0.000) 2.636 1.665 ( 6.936 -0.807 0.000) 6.983 1.707 ( 1.157 -2.763 0.000) 2.996 1.725 ( -0.809 -4.197 0.000) 4.274 1.737 ( -0.143 -1.732 -0.000) 1.738 1.738 ( 0.308 -1.348 0.000) 1.383 1.789 ( -0.695 -3.195 0.000) 3.270 1.845 ( 4.020 -3.441 0.000) 5.291 1.942 ( -0.645 0.168 0.000) 0.666 2.034 ( 3.076 5.205 0.000) 6.045 2.053 ( 3.160 -0.180 0.000) 3.165 2.088 ( 2.117 -0.623 0.000) 2.207 2.132 ( 1.310 0.046 0.000) 1.310 2.195 ( 1.655 -3.313 0.000) 3.703 2.236 ( 1.619 0.063 0.000) 1.620 2.383 ( -0.431 2.528 0.000) 2.565 2.449 ( 1.891 3.519 0.000) 3.995 2.511 ( -4.933 3.342 0.000) 5.958 2.550 ( -0.028 -1.591 0.000) 1.591 2.592 ( -3.150 3.564 0.000) 4.756 2.626 ( -4.215 -1.784 0.000) 4.577 2.678 ( -2.779 -0.789 0.000) 2.888 2.687 ( -2.803 0.483 0.000) 2.844 2.733 ( -0.326 2.003 -0.000) 2.029 2.747 ( -4.646 -1.013 0.000) 4.755 2.753 ( -0.557 1.287 0.000) 1.403 2.805 ( -0.217 1.029 0.000) 1.052 2.920 ( 2.569 0.878 -0.000) 2.715 2.922 ( 1.702 0.094 -0.000) 1.704 2.942 ( -0.941 7.656 0.000) 7.713 2.978 ( -3.577 6.115 0.000) 7.084 2.996 ( -3.029 -1.406 0.000) 3.339 3.082 ( -3.183 0.021 0.000) 3.183 3.098 ( -4.753 -2.089 -0.000) 5.192 3.149 ( -4.147 -2.327 0.000) 4.755 3.193 ( -1.866 2.374 0.000) 3.019 3.214 ( -3.247 1.393 -0.000) 3.533 3.533 ( 1.123 2.260 0.000) 2.523 3.559 ( 2.128 1.542 0.000) 2.628 3.621 ( 3.270 -0.810 0.000) 3.369 3.671 ( 0.092 0.578 0.000) 0.585 3.767 ( 3.121 -3.115 0.000) 4.409 3.782 ( 0.133 -1.856 0.000) 1.861 3.798 ( -0.665 0.863 0.000) 1.090 3.874 ( -1.067 -0.084 0.000) 1.071 3.950 ( 2.452 1.207 0.000) 2.733 3.976 ( 1.173 0.718 0.000) 1.375 4.025 ( -0.072 0.438 -0.000) 0.443 4.033 ( -0.435 0.522 0.000) 0.680 4.130 ( -0.386 0.735 0.000) 0.830 4.136 ( -0.361 0.945 -0.000) 1.011 4.170 ( 2.323 0.005 -0.000) 2.323 4.187 ( 1.749 0.146 0.000) 1.755 5.043 ( -0.239 0.899 0.000) 0.930 5.047 ( -0.330 0.932 0.000) 0.988 5.267 ( -0.184 0.163 -0.000) 0.246 5.271 ( -0.280 0.189 0.000) 0.338 5.346 ( 0.588 0.268 -0.021) 0.646 5.346 ( 0.573 0.286 0.021) 0.640 5.381 ( 1.591 -0.238 0.000) 1.609 5.384 ( 1.462 -0.212 -0.000) 1.478 5.729 ( -0.237 -0.020 0.000) 0.238 5.729 ( -0.246 -0.026 0.000) 0.247 6.468 ( -0.021 3.382 0.000) 3.382 6.485 ( -0.488 3.546 0.000) 3.579 6.853 ( 0.222 -1.675 0.000) 1.690 6.869 ( -0.256 -1.505 0.000) 1.526 7.005 ( 0.799 0.157 0.000) 0.814 7.007 ( 0.790 0.167 -0.000) 0.807 7.051 ( 0.099 0.075 0.000) 0.124 7.051 ( 0.091 0.069 0.000) 0.114 7.433 ( -0.532 1.870 0.000) 1.945 7.439 ( -0.807 1.908 0.000) 2.071 7.567 ( 0.750 -0.616 0.000) 0.971 7.581 ( 0.044 0.249 0.000) 0.253 7.595 ( 2.031 -2.017 0.000) 2.862 7.607 ( 1.229 -1.119 0.000) 1.662 ======================= Grid point 147 (48/52) ======================= q-point: (-0.17 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.701 ( 0.000 2.964 -7.211) 7.797 0.701 ( 0.000 2.964 7.211) 7.797 0.806 ( 0.000 10.245 -9.016) 13.647 0.806 ( 0.000 10.245 9.016) 13.647 1.033 ( -0.000 -1.623 -2.315) 2.827 1.033 ( -0.000 -1.623 2.315) 2.827 1.175 ( -0.000 -3.465 -0.536) 3.507 1.175 ( -0.000 -3.465 0.536) 3.507 1.219 ( 0.000 0.903 -2.522) 2.679 1.219 ( 0.000 0.903 2.522) 2.679 1.446 ( 0.000 3.754 -1.453) 4.025 1.446 ( 0.000 3.754 1.453) 4.025 1.510 ( 0.000 0.562 -3.573) 3.617 1.510 ( 0.000 0.562 3.573) 3.617 1.728 ( -0.000 -0.698 -1.124) 1.323 1.728 ( -0.000 -0.698 1.124) 1.323 1.734 ( -0.000 -0.025 -3.157) 3.158 1.734 ( -0.000 -0.025 3.157) 3.158 1.792 ( -0.000 -5.650 -1.110) 5.758 1.792 ( -0.000 -5.650 1.110) 5.758 1.928 ( -0.000 -0.744 -0.865) 1.141 1.928 ( -0.000 -0.744 0.865) 1.141 2.088 ( -0.000 -0.357 -1.401) 1.445 2.088 ( -0.000 -0.357 1.401) 1.445 2.124 ( -0.000 -1.016 -1.800) 2.067 2.124 ( -0.000 -1.016 1.800) 2.067 2.231 ( -0.000 -0.354 -1.171) 1.223 2.231 ( -0.000 -0.354 1.171) 1.223 2.379 ( 0.000 5.726 -4.327) 7.177 2.379 ( 0.000 5.726 4.327) 7.177 2.500 ( 0.000 1.893 -0.959) 2.123 2.500 ( 0.000 1.893 0.959) 2.123 2.596 ( -0.000 -1.614 -0.211) 1.628 2.596 ( -0.000 -1.614 0.211) 1.628 2.655 ( -0.000 -2.312 -0.939) 2.495 2.655 ( -0.000 -2.312 0.939) 2.495 2.694 ( 0.000 0.595 -0.280) 0.658 2.694 ( 0.000 0.595 0.280) 0.658 2.755 ( 0.000 2.714 -1.092) 2.925 2.755 ( 0.000 2.714 1.092) 2.925 2.878 ( 0.000 9.413 -1.356) 9.510 2.878 ( 0.000 9.413 1.356) 9.510 2.953 ( -0.000 -0.733 -4.950) 5.004 2.953 ( -0.000 -0.733 4.950) 5.004 3.018 ( -0.000 -3.901 -0.168) 3.905 3.018 ( -0.000 -3.901 0.168) 3.905 3.084 ( 0.000 0.161 -4.580) 4.583 3.084 ( 0.000 0.161 4.580) 4.583 3.169 ( 0.000 1.834 -6.689) 6.936 3.169 ( 0.000 1.834 6.689) 6.936 3.546 ( 0.000 2.593 -0.667) 2.678 3.546 ( 0.000 2.593 0.667) 2.678 3.665 ( -0.000 -0.191 -0.950) 0.969 3.665 ( -0.000 -0.191 0.950) 0.969 3.790 ( -0.000 -0.709 -0.473) 0.852 3.790 ( -0.000 -0.709 0.473) 0.852 3.839 ( -0.000 -0.850 -1.711) 1.911 3.839 ( -0.000 -0.850 1.711) 1.911 3.981 ( 0.000 0.259 -6.005) 6.010 3.981 ( 0.000 0.259 6.005) 6.010 4.016 ( 0.000 0.203 -3.062) 3.069 4.016 ( 0.000 0.203 3.062) 3.069 4.124 ( 0.000 1.040 -5.801) 5.893 4.124 ( 0.000 1.040 5.801) 5.893 4.203 ( 0.000 0.273 -8.754) 8.758 4.203 ( 0.000 0.273 8.754) 8.758 5.036 ( 0.000 0.874 -0.278) 0.917 5.036 ( 0.000 0.874 0.278) 0.917 5.266 ( 0.000 0.151 -3.126) 3.129 5.266 ( 0.000 0.151 3.126) 3.129 5.350 ( 0.000 0.310 -0.053) 0.314 5.350 ( 0.000 0.310 0.053) 0.314 5.402 ( -0.000 -0.265 -0.848) 0.888 5.402 ( -0.000 -0.265 0.848) 0.888 5.727 ( -0.000 -0.067 -0.029) 0.073 5.727 ( -0.000 -0.067 0.029) 0.073 6.450 ( 0.000 3.423 -1.708) 3.826 6.450 ( 0.000 3.423 1.708) 3.826 6.872 ( -0.000 -1.513 -2.135) 2.617 6.872 ( -0.000 -1.513 2.135) 2.617 7.014 ( 0.000 0.119 -2.268) 2.271 7.014 ( 0.000 0.119 2.268) 2.271 7.051 ( 0.000 0.129 -0.134) 0.186 7.051 ( 0.000 0.129 0.134) 0.186 7.417 ( 0.000 1.676 -0.154) 1.683 7.417 ( 0.000 1.676 0.154) 1.683 7.578 ( 0.000 0.099 -1.770) 1.773 7.578 ( 0.000 0.099 1.770) 1.773 7.630 ( -0.000 -1.640 -2.265) 2.796 7.630 ( -0.000 -1.640 2.265) 2.796 ======================= Grid point 153 (49/52) ======================= q-point: (-0.67 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.911 ( -1.526 0.000 -0.784) 1.715 0.911 ( -1.526 0.000 0.784) 1.715 1.009 ( -3.514 0.000 -0.296) 3.526 1.009 ( -3.514 0.000 0.296) 3.526 1.074 ( -0.073 0.000 -0.126) 0.145 1.074 ( -0.073 0.000 0.126) 0.145 1.170 ( 1.384 0.000 -2.832) 3.152 1.170 ( 1.384 -0.000 2.832) 3.152 1.252 ( -2.080 0.000 -0.055) 2.081 1.252 ( -2.080 0.000 0.055) 2.081 1.399 ( 2.103 0.000 -0.017) 2.103 1.399 ( 2.103 0.000 0.017) 2.103 1.534 ( 3.330 0.000 -0.780) 3.420 1.534 ( 3.330 0.000 0.780) 3.420 1.599 ( -1.744 0.000 -0.010) 1.744 1.599 ( -1.744 0.000 0.010) 1.744 1.682 ( 0.636 0.000 -0.566) 0.851 1.682 ( 0.636 0.000 0.566) 0.851 1.770 ( -1.963 0.000 -0.208) 1.974 1.770 ( -1.963 0.000 0.208) 1.974 1.844 ( 0.326 0.000 -1.376) 1.414 1.844 ( 0.326 0.000 1.376) 1.414 2.040 ( 3.629 0.000 -3.606) 5.116 2.040 ( 3.629 0.000 3.606) 5.116 2.087 ( -0.467 0.000 -3.253) 3.286 2.087 ( -0.467 0.000 3.253) 3.286 2.115 ( 4.869 0.000 -2.440) 5.446 2.115 ( 4.869 0.000 2.440) 5.446 2.434 ( -0.616 0.000 -0.675) 0.914 2.434 ( -0.616 0.000 0.675) 0.914 2.638 ( -2.993 0.000 -0.384) 3.017 2.638 ( -2.993 0.000 0.384) 3.017 2.659 ( -1.750 0.000 -3.035) 3.503 2.659 ( -1.750 0.000 3.035) 3.503 2.738 ( -2.076 0.000 -2.640) 3.358 2.738 ( -2.076 0.000 2.640) 3.358 2.774 ( -3.268 0.000 -1.445) 3.573 2.774 ( -3.268 0.000 1.445) 3.573 2.802 ( 0.030 -0.000 -3.891) 3.891 2.802 ( 0.030 -0.000 3.891) 3.891 2.865 ( 2.971 -0.000 -2.155) 3.670 2.865 ( 2.971 -0.000 2.155) 3.670 3.030 ( 2.125 0.000 -2.567) 3.332 3.030 ( 2.125 0.000 2.567) 3.332 3.141 ( -4.722 0.000 -3.061) 5.627 3.141 ( -4.722 0.000 3.061) 5.627 3.206 ( -4.856 0.000 -3.239) 5.837 3.206 ( -4.856 0.000 3.239) 5.837 3.309 ( -5.780 0.000 -4.631) 7.406 3.309 ( -5.780 0.000 4.631) 7.406 3.499 ( 4.414 0.000 -0.941) 4.513 3.499 ( 4.414 -0.000 0.941) 4.513 3.604 ( 0.518 0.000 -0.059) 0.521 3.604 ( 0.518 0.000 0.059) 0.521 3.711 ( 1.821 0.000 -2.104) 2.782 3.711 ( 1.821 -0.000 2.104) 2.782 3.846 ( 0.367 0.000 -1.145) 1.203 3.846 ( 0.367 0.000 1.145) 1.203 3.943 ( 1.906 0.000 -1.656) 2.525 3.943 ( 1.906 0.000 1.656) 2.525 3.999 ( 3.711 -0.000 -2.128) 4.278 3.999 ( 3.711 -0.000 2.128) 4.278 4.151 ( -0.439 0.000 -1.470) 1.535 4.151 ( -0.439 0.000 1.470) 1.535 4.156 ( -0.388 0.000 -1.750) 1.792 4.156 ( -0.388 0.000 1.750) 1.792 5.058 ( -0.032 0.000 -0.048) 0.058 5.058 ( -0.032 0.000 0.048) 0.058 5.280 ( -0.586 0.000 -1.625) 1.728 5.280 ( -0.586 0.000 1.625) 1.728 5.326 ( 1.495 -0.000 -0.387) 1.544 5.326 ( 1.495 -0.000 0.387) 1.544 5.354 ( 0.900 -0.000 -0.237) 0.931 5.354 ( 0.900 -0.000 0.237) 0.931 5.735 ( -0.234 0.000 -0.031) 0.236 5.735 ( -0.234 0.000 0.031) 0.236 6.503 ( 0.868 -0.000 -0.930) 1.272 6.503 ( 0.868 0.000 0.930) 1.272 6.853 ( -0.630 0.000 -0.193) 0.659 6.853 ( -0.630 0.000 0.193) 0.659 6.989 ( 0.885 -0.000 -1.523) 1.762 6.989 ( 0.885 -0.000 1.523) 1.762 7.049 ( 0.128 -0.000 -0.034) 0.132 7.049 ( 0.128 -0.000 0.034) 0.132 7.476 ( -1.044 0.000 -0.201) 1.063 7.476 ( -1.044 0.000 0.201) 1.063 7.525 ( 1.985 -0.000 -0.992) 2.219 7.525 ( 1.985 -0.000 0.992) 2.219 7.582 ( 0.345 -0.000 -0.988) 1.047 7.582 ( 0.345 0.000 0.988) 1.047 ======================= Grid point 157 (50/52) ======================= q-point: (-0.50 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.811 ( -4.357 4.087 0.000) 5.974 0.837 ( -5.994 0.551 -0.000) 6.019 0.942 ( -2.397 1.413 0.000) 2.783 0.963 ( -1.569 -3.334 0.000) 3.685 1.051 ( -0.478 5.074 0.000) 5.096 1.079 ( -0.536 0.278 0.000) 0.604 1.136 ( -2.620 1.633 -0.000) 3.087 1.164 ( -2.663 -2.262 0.000) 3.494 1.231 ( 2.267 5.606 0.000) 6.047 1.266 ( 2.261 1.339 0.000) 2.628 1.441 ( 3.069 0.824 0.000) 3.178 1.454 ( 0.781 -1.954 -0.000) 2.104 1.509 ( -0.348 1.050 -0.000) 1.107 1.534 ( -2.043 -1.121 0.000) 2.330 1.626 ( 1.314 -3.738 0.000) 3.963 1.629 ( -0.405 -5.575 0.000) 5.590 1.728 ( 3.641 3.105 0.000) 4.785 1.734 ( 2.070 0.000 0.000) 2.070 1.735 ( -0.166 1.120 0.000) 1.132 1.777 ( -0.245 -2.334 0.000) 2.347 1.833 ( 4.437 3.433 0.000) 5.610 1.901 ( 0.827 -6.040 0.000) 6.096 2.066 ( 1.027 1.852 0.000) 2.117 2.078 ( 0.783 0.751 0.000) 1.085 2.101 ( 2.619 2.625 0.000) 3.709 2.139 ( 2.838 -1.952 0.000) 3.445 2.163 ( 0.775 1.999 0.000) 2.144 2.212 ( 1.416 -3.810 -0.000) 4.065 2.418 ( 0.843 2.834 0.000) 2.956 2.448 ( 1.826 -2.120 0.000) 2.798 2.561 ( -3.662 2.555 0.000) 4.465 2.570 ( -2.285 4.802 0.000) 5.318 2.589 ( -3.306 -2.146 0.000) 3.942 2.613 ( -4.922 -1.990 0.000) 5.309 2.687 ( -2.531 1.120 0.000) 2.767 2.691 ( -2.257 0.242 0.000) 2.270 2.739 ( 1.737 0.288 -0.000) 1.761 2.741 ( -2.233 -0.196 0.000) 2.242 2.785 ( -0.158 2.313 0.000) 2.319 2.805 ( 0.462 -1.011 0.000) 1.112 2.918 ( 1.844 -0.042 0.000) 1.845 2.919 ( 1.810 -0.150 0.000) 1.816 2.991 ( -5.281 1.625 -0.000) 5.525 3.014 ( -3.130 0.873 0.000) 3.249 3.057 ( -2.209 5.033 0.000) 5.496 3.065 ( -4.647 1.581 0.000) 4.908 3.092 ( -2.576 -0.944 0.000) 2.744 3.112 ( -3.310 -3.886 0.000) 5.105 3.217 ( -2.215 1.431 0.000) 2.637 3.225 ( -2.612 0.194 -0.000) 2.619 3.565 ( 1.550 2.257 0.000) 2.738 3.572 ( 2.584 0.641 0.000) 2.662 3.618 ( 3.029 0.794 0.000) 3.131 3.649 ( 0.758 -3.520 0.000) 3.601 3.750 ( 2.946 0.017 0.000) 2.946 3.760 ( 1.349 -1.491 0.000) 2.011 3.825 ( -0.930 3.197 0.000) 3.329 3.860 ( -0.970 -2.219 0.000) 2.421 3.966 ( 1.388 1.265 0.000) 1.878 3.977 ( 0.946 -0.473 0.000) 1.058 4.031 ( -0.432 0.556 -0.000) 0.704 4.036 ( -0.631 -0.074 0.000) 0.635 4.140 ( 0.244 0.881 0.000) 0.915 4.146 ( 0.209 0.243 -0.000) 0.321 4.173 ( 2.093 0.598 -0.000) 2.177 4.183 ( 1.751 -0.784 0.000) 1.918 5.053 ( -0.137 0.616 0.000) 0.631 5.055 ( -0.185 0.317 -0.000) 0.367 5.270 ( -0.238 0.243 -0.000) 0.340 5.272 ( -0.290 -0.080 0.000) 0.301 5.349 ( 0.714 0.158 -0.000) 0.731 5.349 ( 0.683 0.138 0.000) 0.697 5.380 ( 1.469 -0.007 0.000) 1.469 5.381 ( 1.397 -0.236 -0.000) 1.417 5.729 ( -0.269 0.009 0.000) 0.269 5.729 ( -0.274 -0.023 0.000) 0.275 6.507 ( 0.563 2.599 0.000) 2.659 6.517 ( 0.321 1.195 -0.000) 1.238 6.839 ( -0.284 -0.320 0.000) 0.428 6.848 ( -0.530 -1.590 0.000) 1.676 7.007 ( 0.780 0.142 0.000) 0.793 7.008 ( 0.773 -0.002 -0.000) 0.773 7.051 ( 0.149 0.059 0.000) 0.160 7.052 ( 0.145 0.015 0.000) 0.145 7.457 ( -0.258 1.631 0.000) 1.652 7.460 ( -0.438 1.169 0.000) 1.248 7.557 ( 0.889 -0.738 0.000) 1.155 7.563 ( 0.910 -1.839 0.000) 2.052 7.591 ( 0.867 0.483 0.000) 0.992 7.597 ( 0.801 -0.552 -0.000) 0.972 ======================= Grid point 159 (51/52) ======================= q-point: (-0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.743 ( 0.000 3.437 -6.282) 7.160 0.743 ( 0.000 3.437 6.282) 7.160 0.919 ( 0.000 4.862 -0.807) 4.929 0.919 ( 0.000 4.862 0.807) 4.929 1.029 ( 0.000 2.951 -2.235) 3.702 1.029 ( 0.000 2.951 2.235) 3.702 1.137 ( -0.000 -2.756 -1.637) 3.205 1.137 ( -0.000 -2.756 1.637) 3.205 1.248 ( 0.000 4.310 -2.603) 5.035 1.248 ( 0.000 4.310 2.603) 5.035 1.477 ( 0.000 0.425 -1.353) 1.418 1.477 ( 0.000 0.425 1.353) 1.418 1.512 ( -0.000 -0.413 -0.272) 0.495 1.512 ( -0.000 -0.413 0.272) 0.495 1.670 ( -0.000 -8.569 -0.036) 8.569 1.670 ( -0.000 -8.569 0.036) 8.569 1.738 ( 0.000 1.677 -2.090) 2.680 1.738 ( 0.000 1.677 2.090) 2.680 1.760 ( 0.000 0.551 -1.533) 1.629 1.760 ( 0.000 0.551 1.533) 1.629 1.923 ( -0.000 -0.425 -1.098) 1.177 1.923 ( -0.000 -0.425 1.098) 1.177 2.084 ( -0.000 -0.989 -1.160) 1.525 2.084 ( -0.000 -0.989 1.160) 1.525 2.129 ( 0.000 2.394 -0.910) 2.561 2.129 ( 0.000 2.394 0.910) 2.561 2.211 ( -0.000 -2.761 -1.144) 2.989 2.211 ( -0.000 -2.761 1.144) 2.989 2.445 ( 0.000 4.689 -3.291) 5.729 2.445 ( 0.000 4.689 3.291) 5.729 2.517 ( 0.000 -0.287 -1.248) 1.281 2.517 ( 0.000 -0.287 1.248) 1.281 2.568 ( -0.000 -1.507 -0.908) 1.759 2.568 ( -0.000 -1.507 0.908) 1.759 2.648 ( 0.000 0.537 -2.381) 2.441 2.648 ( 0.000 0.537 2.381) 2.441 2.724 ( 0.000 3.694 -1.233) 3.894 2.724 ( 0.000 3.694 1.233) 3.894 2.791 ( 0.000 2.681 -0.358) 2.705 2.791 ( 0.000 2.681 0.358) 2.705 2.942 ( -0.000 -0.606 -6.060) 6.090 2.942 ( -0.000 -0.606 6.060) 6.090 2.966 ( -0.000 -3.620 -1.090) 3.781 2.966 ( -0.000 -3.620 1.090) 3.781 2.978 ( 0.000 5.181 -3.772) 6.409 2.978 ( 0.000 5.181 3.772) 6.409 3.085 ( 0.000 0.231 -5.019) 5.024 3.085 ( 0.000 0.231 5.019) 5.024 3.192 ( 0.000 1.665 -6.003) 6.229 3.192 ( 0.000 1.665 6.003) 6.229 3.578 ( 0.000 2.197 -0.541) 2.263 3.578 ( 0.000 2.197 0.541) 2.263 3.661 ( -0.000 -0.515 -1.411) 1.502 3.661 ( -0.000 -0.515 1.411) 1.502 3.786 ( 0.000 0.225 -0.508) 0.556 3.786 ( 0.000 0.225 0.508) 0.556 3.826 ( -0.000 -1.213 -0.484) 1.306 3.826 ( -0.000 -1.213 0.484) 1.306 3.984 ( 0.000 0.279 -5.735) 5.742 3.984 ( 0.000 0.279 5.735) 5.742 4.017 ( 0.000 0.063 -3.473) 3.473 4.017 ( 0.000 0.063 3.473) 3.473 4.141 ( 0.000 1.475 -6.269) 6.440 4.141 ( 0.000 1.475 6.269) 6.440 4.204 ( -0.000 -0.198 -8.707) 8.709 4.204 ( -0.000 -0.198 8.707) 8.709 5.048 ( 0.000 0.915 -0.231) 0.943 5.048 ( 0.000 0.915 0.231) 0.943 5.268 ( 0.000 0.117 -2.674) 2.676 5.268 ( 0.000 0.117 2.674) 2.676 5.354 ( 0.000 0.349 -0.073) 0.356 5.354 ( 0.000 0.349 0.073) 0.356 5.399 ( -0.000 -0.294 -0.584) 0.654 5.399 ( -0.000 -0.294 0.584) 0.654 5.726 ( -0.000 -0.048 -0.009) 0.049 5.726 ( -0.000 -0.048 0.009) 0.049 6.498 ( 0.000 3.835 -2.332) 4.488 6.498 ( 0.000 3.835 2.332) 4.488 6.849 ( -0.000 -1.920 -1.424) 2.390 6.849 ( -0.000 -1.920 1.424) 2.390 7.015 ( 0.000 0.098 -2.452) 2.454 7.015 ( 0.000 0.098 2.452) 2.454 7.053 ( 0.000 0.126 -0.134) 0.183 7.053 ( 0.000 0.126 0.134) 0.183 7.443 ( 0.000 2.320 -0.207) 2.330 7.443 ( 0.000 2.320 0.207) 2.330 7.574 ( -0.000 -0.956 -1.480) 1.761 7.574 ( -0.000 -0.956 1.480) 1.761 7.610 ( -0.000 -1.214 -2.063) 2.394 7.610 ( -0.000 -1.214 2.063) 2.394 ======================= Grid point 171 (52/52) ======================= q-point: ( 0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.767 ( 0.000 0.000 -5.525) 5.525 0.767 ( 0.000 0.000 5.525) 5.525 0.930 ( 0.000 0.000 -5.937) 5.937 0.930 ( -0.000 -0.000 5.937) 5.937 1.069 ( 0.000 0.000 -8.627) 8.627 1.069 ( -0.000 -0.000 8.627) 8.627 1.115 ( -0.000 -0.000 -1.795) 1.795 1.115 ( 0.000 0.000 1.795) 1.795 1.296 ( -0.000 -0.000 -1.610) 1.610 1.296 ( 0.000 0.000 1.610) 1.610 1.460 ( -0.000 -0.000 -0.119) 0.119 1.460 ( 0.000 0.000 0.119) 0.119 1.507 ( -0.000 -0.000 -2.956) 2.956 1.507 ( 0.000 0.000 2.956) 2.956 1.612 ( -0.000 -0.000 -1.939) 1.939 1.612 ( 0.000 0.000 1.939) 1.939 1.755 ( -0.000 -0.000 -3.896) 3.896 1.755 ( 0.000 0.000 3.896) 3.896 1.763 ( 0.000 0.000 -0.110) 0.110 1.763 ( -0.000 -0.000 0.110) 0.110 1.919 ( -0.000 -0.000 -1.423) 1.423 1.919 ( 0.000 0.000 1.423) 1.423 2.075 ( -0.000 -0.000 -2.359) 2.359 2.075 ( 0.000 0.000 2.359) 2.359 2.163 ( 0.000 0.000 -4.661) 4.661 2.163 ( 0.000 0.000 4.661) 4.661 2.176 ( -0.000 -0.000 -7.716) 7.716 2.176 ( -0.000 -0.000 7.716) 7.716 2.484 ( 0.000 0.000 -2.112) 2.112 2.484 ( -0.000 -0.000 2.112) 2.112 2.498 ( 0.000 0.000 -3.887) 3.887 2.498 ( 0.000 0.000 3.887) 3.887 2.563 ( 0.000 0.000 -1.961) 1.961 2.563 ( 0.000 0.000 1.961) 1.961 2.653 ( 0.000 0.000 -3.271) 3.271 2.653 ( 0.000 0.000 3.271) 3.271 2.756 ( 0.000 0.000 -2.488) 2.488 2.756 ( -0.000 -0.000 2.488) 2.488 2.807 ( 0.000 0.000 -1.079) 1.079 2.807 ( 0.000 0.000 1.079) 1.079 2.936 ( -0.000 -0.000 -0.829) 0.829 2.936 ( -0.000 -0.000 0.829) 0.829 2.938 ( 0.000 0.000 -5.232) 5.232 2.938 ( 0.000 0.000 5.232) 5.232 3.010 ( -0.000 -0.000 -3.495) 3.495 3.010 ( 0.000 0.000 3.495) 3.495 3.090 ( 0.000 0.000 -6.069) 6.069 3.090 ( -0.000 -0.000 6.069) 6.069 3.203 ( -0.000 -0.000 -5.633) 5.633 3.203 ( 0.000 0.000 5.633) 5.633 3.591 ( -0.000 -0.000 -0.736) 0.736 3.591 ( 0.000 0.000 0.736) 0.736 3.656 ( -0.000 -0.000 -1.832) 1.832 3.656 ( 0.000 0.000 1.832) 1.832 3.792 ( 0.000 0.000 -0.022) 0.022 3.792 ( -0.000 -0.000 0.022) 0.022 3.815 ( -0.000 -0.000 -0.014) 0.014 3.815 ( 0.000 0.000 0.014) 0.014 3.986 ( -0.000 -0.000 -5.604) 5.604 3.986 ( 0.000 0.000 5.604) 5.604 4.018 ( -0.000 -0.000 -3.679) 3.679 4.018 ( 0.000 0.000 3.679) 3.679 4.152 ( -0.000 -0.000 -6.459) 6.459 4.152 ( 0.000 0.000 6.459) 6.459 4.201 ( 0.000 0.000 -8.639) 8.639 4.201 ( -0.000 -0.000 8.639) 8.639 5.054 ( 0.000 0.000 -0.202) 0.202 5.054 ( 0.000 0.000 0.202) 0.202 5.269 ( -0.000 -0.000 -2.444) 2.444 5.269 ( 0.000 0.000 2.444) 2.444 5.357 ( 0.000 0.000 -0.088) 0.088 5.357 ( -0.000 -0.000 0.088) 0.088 5.397 ( -0.000 -0.000 -0.450) 0.450 5.397 ( 0.000 0.000 0.450) 0.450 5.726 ( 0.000 0.000 -0.030) 0.030 5.726 ( 0.000 0.000 0.030) 0.030 6.524 ( 0.000 0.000 -2.750) 2.750 6.524 ( 0.000 0.000 2.750) 2.750 6.836 ( -0.000 -0.000 -0.983) 0.983 6.836 ( 0.000 0.000 0.983) 0.983 7.016 ( 0.000 0.000 -2.534) 2.534 7.016 ( 0.000 0.000 2.534) 2.534 7.054 ( 0.000 0.000 -0.133) 0.133 7.054 ( 0.000 0.000 0.133) 0.133 7.461 ( -0.000 -0.000 -0.280) 0.280 7.461 ( 0.000 0.000 0.280) 0.280 7.564 ( 0.000 0.000 -1.204) 1.204 7.564 ( -0.000 -0.000 1.204) 1.204 7.604 ( -0.000 -0.000 -2.067) 2.067 7.604 ( 0.000 0.000 2.067) 2.067 =================== 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 3/19440 10.0 19.072 19.058 18.742 0.000 0.000 0.000 3/19440 20.0 5.379 5.513 5.449 0.000 0.000 0.000 3/19440 30.0 2.679 2.959 2.733 0.000 0.000 0.000 3/19440 40.0 1.737 1.986 1.779 0.000 0.000 0.000 3/19440 50.0 1.289 1.493 1.322 0.000 0.000 0.000 3/19440 60.0 1.031 1.200 1.058 0.000 0.000 0.000 3/19440 70.0 0.864 1.005 0.886 0.000 0.000 0.000 3/19440 80.0 0.747 0.867 0.764 0.000 0.000 0.000 3/19440 90.0 0.659 0.763 0.674 0.000 0.000 0.000 3/19440 100.0 0.590 0.682 0.603 0.000 0.000 0.000 3/19440 110.0 0.535 0.618 0.546 0.000 0.000 0.000 3/19440 120.0 0.490 0.565 0.500 0.000 0.000 0.000 3/19440 130.0 0.452 0.520 0.461 0.000 0.000 0.000 3/19440 140.0 0.420 0.482 0.428 0.000 0.000 0.000 3/19440 150.0 0.392 0.450 0.399 0.000 0.000 0.000 3/19440 160.0 0.367 0.421 0.374 0.000 0.000 0.000 3/19440 170.0 0.346 0.396 0.352 0.000 0.000 0.000 3/19440 180.0 0.327 0.374 0.332 0.000 0.000 0.000 3/19440 190.0 0.310 0.355 0.315 0.000 0.000 0.000 3/19440 200.0 0.295 0.337 0.299 0.000 0.000 0.000 3/19440 210.0 0.281 0.321 0.285 0.000 0.000 0.000 3/19440 220.0 0.268 0.306 0.272 0.000 0.000 0.000 3/19440 230.0 0.257 0.293 0.260 0.000 0.000 0.000 3/19440 240.0 0.246 0.281 0.250 0.000 0.000 0.000 3/19440 250.0 0.237 0.270 0.240 0.000 0.000 0.000 3/19440 260.0 0.228 0.259 0.231 0.000 0.000 0.000 3/19440 270.0 0.219 0.250 0.222 0.000 0.000 0.000 3/19440 280.0 0.212 0.241 0.214 0.000 0.000 0.000 3/19440 290.0 0.204 0.233 0.207 0.000 0.000 0.000 3/19440 300.0 0.198 0.225 0.200 0.000 0.000 0.000 3/19440 310.0 0.191 0.218 0.194 0.000 0.000 0.000 3/19440 320.0 0.186 0.211 0.188 0.000 0.000 0.000 3/19440 330.0 0.180 0.205 0.182 0.000 0.000 0.000 3/19440 340.0 0.175 0.199 0.177 0.000 0.000 0.000 3/19440 350.0 0.170 0.193 0.172 0.000 0.000 0.000 3/19440 360.0 0.165 0.188 0.167 0.000 0.000 0.000 3/19440 370.0 0.161 0.183 0.162 0.000 0.000 0.000 3/19440 380.0 0.157 0.178 0.158 0.000 0.000 0.000 3/19440 390.0 0.153 0.173 0.154 0.000 0.000 0.000 3/19440 400.0 0.149 0.169 0.150 0.000 0.000 0.000 3/19440 410.0 0.145 0.165 0.147 0.000 0.000 0.000 3/19440 420.0 0.142 0.161 0.143 0.000 0.000 0.000 3/19440 430.0 0.139 0.157 0.140 0.000 0.000 0.000 3/19440 440.0 0.136 0.154 0.137 0.000 0.000 0.000 3/19440 450.0 0.133 0.150 0.134 0.000 0.000 0.000 3/19440 460.0 0.130 0.147 0.131 0.000 0.000 0.000 3/19440 470.0 0.127 0.144 0.128 0.000 0.000 0.000 3/19440 480.0 0.124 0.141 0.126 0.000 0.000 0.000 3/19440 490.0 0.122 0.138 0.123 0.000 0.000 0.000 3/19440 500.0 0.120 0.135 0.121 0.000 0.000 0.000 3/19440 510.0 0.117 0.133 0.118 0.000 0.000 0.000 3/19440 520.0 0.115 0.130 0.116 0.000 0.000 0.000 3/19440 530.0 0.113 0.128 0.114 0.000 0.000 0.000 3/19440 540.0 0.111 0.125 0.112 0.000 0.000 0.000 3/19440 550.0 0.109 0.123 0.110 0.000 0.000 0.000 3/19440 560.0 0.107 0.121 0.108 0.000 0.000 0.000 3/19440 570.0 0.105 0.119 0.106 0.000 0.000 0.000 3/19440 580.0 0.103 0.117 0.104 0.000 0.000 0.000 3/19440 590.0 0.102 0.115 0.102 0.000 0.000 0.000 3/19440 600.0 0.100 0.113 0.101 0.000 0.000 0.000 3/19440 610.0 0.098 0.111 0.099 0.000 0.000 0.000 3/19440 620.0 0.097 0.109 0.097 0.000 0.000 0.000 3/19440 630.0 0.095 0.108 0.096 0.000 0.000 0.000 3/19440 640.0 0.094 0.106 0.094 0.000 0.000 0.000 3/19440 650.0 0.092 0.104 0.093 0.000 0.000 0.000 3/19440 660.0 0.091 0.103 0.091 0.000 0.000 0.000 3/19440 670.0 0.090 0.101 0.090 0.000 0.000 0.000 3/19440 680.0 0.088 0.100 0.089 0.000 0.000 0.000 3/19440 690.0 0.087 0.098 0.088 0.000 0.000 0.000 3/19440 700.0 0.086 0.097 0.086 0.000 0.000 0.000 3/19440 710.0 0.085 0.096 0.085 0.000 0.000 0.000 3/19440 720.0 0.083 0.094 0.084 0.000 0.000 0.000 3/19440 730.0 0.082 0.093 0.083 0.000 0.000 0.000 3/19440 740.0 0.081 0.092 0.082 0.000 0.000 0.000 3/19440 750.0 0.080 0.090 0.081 0.000 0.000 0.000 3/19440 760.0 0.079 0.089 0.080 0.000 0.000 0.000 3/19440 770.0 0.078 0.088 0.079 0.000 0.000 0.000 3/19440 780.0 0.077 0.087 0.078 0.000 0.000 0.000 3/19440 790.0 0.076 0.086 0.077 0.000 0.000 0.000 3/19440 800.0 0.075 0.085 0.076 0.000 0.000 0.000 3/19440 810.0 0.074 0.084 0.075 0.000 0.000 0.000 3/19440 820.0 0.073 0.083 0.074 0.000 0.000 0.000 3/19440 830.0 0.072 0.082 0.073 0.000 0.000 0.000 3/19440 840.0 0.072 0.081 0.072 0.000 0.000 0.000 3/19440 850.0 0.071 0.080 0.071 0.000 0.000 0.000 3/19440 860.0 0.070 0.079 0.070 0.000 0.000 0.000 3/19440 870.0 0.069 0.078 0.070 0.000 0.000 0.000 3/19440 880.0 0.068 0.077 0.069 0.000 0.000 0.000 3/19440 890.0 0.068 0.076 0.068 0.000 0.000 0.000 3/19440 900.0 0.067 0.075 0.067 0.000 0.000 0.000 3/19440 910.0 0.066 0.075 0.066 0.000 0.000 0.000 3/19440 920.0 0.065 0.074 0.066 0.000 0.000 0.000 3/19440 930.0 0.065 0.073 0.065 0.000 0.000 0.000 3/19440 940.0 0.064 0.072 0.064 0.000 0.000 0.000 3/19440 950.0 0.063 0.072 0.064 0.000 0.000 0.000 3/19440 960.0 0.063 0.071 0.063 0.000 0.000 0.000 3/19440 970.0 0.062 0.070 0.062 0.000 0.000 0.000 3/19440 980.0 0.061 0.069 0.062 0.000 0.000 0.000 3/19440 990.0 0.061 0.069 0.061 0.000 0.000 0.000 3/19440 1000.0 0.060 0.068 0.061 0.000 0.000 0.000 3/19440 Thermal conductivity related properties were written into "kappa-m666.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 20:39:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|