----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 19:15:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Ibam (72) Number of symmetry operations in supercell: 64 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.590637835000000 5.180644265000000 6.938891444999999 b 2.590637835000000 -5.180644265000000 6.938891444999999 c 2.590637835000000 5.180644265000000 -6.938891444999999 Atomic positions (fractional): *1 S 0.46246554298819 0.59189755642298 0.38480603073872 32.065 2 S 0.03753445701181 0.42234048775053 0.12943201343479 32.065 3 S 0.29290847431574 0.90810244357702 0.87056798656521 32.065 4 S 0.20709152568426 0.07765951224947 0.61519396926128 32.065 5 S 0.70709152568426 0.09189755642298 0.12943201343479 32.065 6 S 0.79290847431574 0.92234048775053 0.38480603073872 32.065 7 S 0.96246554298819 0.57765951224947 0.87056798656521 32.065 8 S 0.53753445701181 0.40810244357702 0.61519396926128 32.065 *9 Mn 0.25000000000000 0.75000000000000 0.50000000000000 54.938 10 Mn 0.75000000000000 0.25000000000000 0.50000000000000 54.938 *11 Mn 0.49875787109785 0.25000000000000 0.24875787109785 54.938 12 Mn 0.00124212890215 0.25000000000000 0.75124212890215 54.938 13 Mn 0.99875787109785 0.75000000000000 0.24875787109785 54.938 14 Mn 0.50124212890215 0.75000000000000 0.75124212890215 54.938 *15 Cs 0.12403221880892 0.24799346792515 0.37202568673406 132.905 16 Cs 0.37596778119108 0.74799346792514 0.12396124911623 132.905 17 Cs 0.62403221880892 0.25200653207486 0.87603875088377 132.905 18 Cs 0.87596778119108 0.75200653207486 0.62797431326594 132.905 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.181275670000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.361288529999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.877782889999999 Atomic positions (fractional): *1 S 0.75711902208675 0.62768700865197 0.83477853433623 32.065 > 1 2 S 0.75711902208675 0.37231299134803 0.66522146566377 32.065 > 2 3 S 0.24288097791325 0.62768700865197 0.66522146566377 32.065 > 3 4 S 0.24288097791325 0.37231299134803 0.83477853433623 32.065 > 4 5 S 0.75711902208675 0.37231299134803 0.33477853433623 32.065 > 5 6 S 0.75711902208675 0.62768700865197 0.16522146566377 32.065 > 6 7 S 0.24288097791325 0.62768700865197 0.33477853433623 32.065 > 7 8 S 0.24288097791325 0.37231299134803 0.16522146566377 32.065 > 8 9 S 0.25711902208676 0.12768700865197 0.33477853433623 32.065 > 1 10 S 0.25711902208676 0.87231299134803 0.16522146566377 32.065 > 2 11 S 0.74288097791325 0.12768700865197 0.16522146566377 32.065 > 3 12 S 0.74288097791325 0.87231299134803 0.33477853433623 32.065 > 4 13 S 0.25711902208676 0.87231299134803 0.83477853433623 32.065 > 5 14 S 0.25711902208676 0.12768700865197 0.66522146566377 32.065 > 6 15 S 0.74288097791325 0.12768700865197 0.83477853433623 32.065 > 7 16 S 0.74288097791325 0.87231299134803 0.66522146566377 32.065 > 8 *17 Mn 0.00000000000000 0.50000000000000 0.75000000000000 54.938 > 9 18 Mn 0.00000000000000 0.50000000000000 0.25000000000000 54.938 > 10 *19 Mn 0.50000000000000 0.74875787109785 0.75000000000000 54.938 > 11 20 Mn 0.50000000000000 0.25124212890215 0.75000000000000 54.938 > 12 21 Mn 0.50000000000000 0.74875787109785 0.25000000000000 54.938 > 13 22 Mn 0.50000000000000 0.25124212890215 0.25000000000000 54.938 > 14 23 Mn 0.50000000000000 0.00000000000000 0.25000000000000 54.938 > 9 24 Mn 0.50000000000000 0.00000000000000 0.75000000000000 54.938 > 10 25 Mn 0.00000000000000 0.24875787109785 0.25000000000000 54.938 > 11 26 Mn 0.00000000000000 0.75124212890215 0.25000000000000 54.938 > 12 27 Mn 0.00000000000000 0.24875787109785 0.75000000000000 54.938 > 13 28 Mn 0.00000000000000 0.75124212890215 0.75000000000000 54.938 > 14 *29 Cs 0.24799346792515 0.12403221880892 0.00000000000000 132.905 > 15 30 Cs 0.74799346792514 0.37596778119108 0.00000000000000 132.905 > 16 31 Cs 0.25200653207486 0.62403221880892 0.00000000000000 132.905 > 17 32 Cs 0.75200653207486 0.87596778119108 0.00000000000000 132.905 > 18 33 Cs 0.74799346792514 0.62403221880892 0.50000000000000 132.905 > 15 34 Cs 0.24799346792515 0.87596778119108 0.50000000000000 132.905 > 16 35 Cs 0.75200653207486 0.12403221880892 0.50000000000000 132.905 > 17 36 Cs 0.25200653207486 0.37596778119108 0.50000000000000 132.905 > 18 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.362551340000000 0.000000000000000 0.000000000000000 b 0.000000000000000 20.722577059999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.877782889999999 Atomic positions (fractional): *1 S 0.37855951104338 0.31384350432598 0.83477853433623 32.065 > 1 2 S 0.87855951104338 0.31384350432598 0.83477853433623 32.065 > 1 3 S 0.37855951104338 0.81384350432598 0.83477853433623 32.065 > 1 4 S 0.87855951104338 0.81384350432598 0.83477853433623 32.065 > 1 5 S 0.37855951104338 0.18615649567402 0.66522146566377 32.065 > 2 6 S 0.87855951104338 0.18615649567402 0.66522146566377 32.065 > 2 7 S 0.37855951104338 0.68615649567402 0.66522146566377 32.065 > 2 8 S 0.87855951104338 0.68615649567402 0.66522146566377 32.065 > 2 9 S 0.12144048895662 0.31384350432598 0.66522146566377 32.065 > 3 10 S 0.62144048895662 0.31384350432598 0.66522146566377 32.065 > 3 11 S 0.12144048895662 0.81384350432598 0.66522146566377 32.065 > 3 12 S 0.62144048895662 0.81384350432598 0.66522146566377 32.065 > 3 13 S 0.12144048895662 0.18615649567402 0.83477853433623 32.065 > 4 14 S 0.62144048895662 0.18615649567402 0.83477853433623 32.065 > 4 15 S 0.12144048895662 0.68615649567402 0.83477853433623 32.065 > 4 16 S 0.62144048895662 0.68615649567402 0.83477853433623 32.065 > 4 17 S 0.37855951104338 0.18615649567402 0.33477853433623 32.065 > 5 18 S 0.87855951104338 0.18615649567402 0.33477853433623 32.065 > 5 19 S 0.37855951104338 0.68615649567402 0.33477853433623 32.065 > 5 20 S 0.87855951104338 0.68615649567402 0.33477853433623 32.065 > 5 21 S 0.37855951104338 0.31384350432598 0.16522146566377 32.065 > 6 22 S 0.87855951104338 0.31384350432598 0.16522146566377 32.065 > 6 23 S 0.37855951104338 0.81384350432598 0.16522146566377 32.065 > 6 24 S 0.87855951104338 0.81384350432598 0.16522146566377 32.065 > 6 25 S 0.12144048895662 0.31384350432598 0.33477853433623 32.065 > 7 26 S 0.62144048895662 0.31384350432598 0.33477853433623 32.065 > 7 27 S 0.12144048895662 0.81384350432598 0.33477853433623 32.065 > 7 28 S 0.62144048895662 0.81384350432598 0.33477853433623 32.065 > 7 29 S 0.12144048895662 0.18615649567402 0.16522146566377 32.065 > 8 30 S 0.62144048895662 0.18615649567402 0.16522146566377 32.065 > 8 31 S 0.12144048895662 0.68615649567402 0.16522146566377 32.065 > 8 32 S 0.62144048895662 0.68615649567402 0.16522146566377 32.065 > 8 33 S 0.12855951104338 0.06384350432598 0.33477853433623 32.065 > 1 34 S 0.62855951104338 0.06384350432598 0.33477853433623 32.065 > 1 35 S 0.12855951104338 0.56384350432598 0.33477853433623 32.065 > 1 36 S 0.62855951104338 0.56384350432598 0.33477853433623 32.065 > 1 37 S 0.12855951104338 0.43615649567402 0.16522146566377 32.065 > 2 38 S 0.62855951104338 0.43615649567402 0.16522146566377 32.065 > 2 39 S 0.12855951104338 0.93615649567402 0.16522146566377 32.065 > 2 40 S 0.62855951104338 0.93615649567402 0.16522146566377 32.065 > 2 41 S 0.37144048895662 0.06384350432598 0.16522146566377 32.065 > 3 42 S 0.87144048895662 0.06384350432598 0.16522146566377 32.065 > 3 43 S 0.37144048895662 0.56384350432598 0.16522146566377 32.065 > 3 44 S 0.87144048895662 0.56384350432598 0.16522146566377 32.065 > 3 45 S 0.37144048895662 0.43615649567402 0.33477853433623 32.065 > 4 46 S 0.87144048895662 0.43615649567402 0.33477853433623 32.065 > 4 47 S 0.37144048895662 0.93615649567402 0.33477853433623 32.065 > 4 48 S 0.87144048895662 0.93615649567402 0.33477853433623 32.065 > 4 49 S 0.12855951104338 0.43615649567402 0.83477853433623 32.065 > 5 50 S 0.62855951104338 0.43615649567402 0.83477853433623 32.065 > 5 51 S 0.12855951104338 0.93615649567402 0.83477853433623 32.065 > 5 52 S 0.62855951104338 0.93615649567402 0.83477853433623 32.065 > 5 53 S 0.12855951104338 0.06384350432598 0.66522146566377 32.065 > 6 54 S 0.62855951104338 0.06384350432598 0.66522146566377 32.065 > 6 55 S 0.12855951104338 0.56384350432598 0.66522146566377 32.065 > 6 56 S 0.62855951104338 0.56384350432598 0.66522146566377 32.065 > 6 57 S 0.37144048895662 0.06384350432598 0.83477853433623 32.065 > 7 58 S 0.87144048895662 0.06384350432598 0.83477853433623 32.065 > 7 59 S 0.37144048895662 0.56384350432598 0.83477853433623 32.065 > 7 60 S 0.87144048895662 0.56384350432598 0.83477853433623 32.065 > 7 61 S 0.37144048895662 0.43615649567402 0.66522146566377 32.065 > 8 62 S 0.87144048895662 0.43615649567402 0.66522146566377 32.065 > 8 63 S 0.37144048895662 0.93615649567402 0.66522146566377 32.065 > 8 64 S 0.87144048895662 0.93615649567402 0.66522146566377 32.065 > 8 *65 Mn 0.00000000000000 0.25000000000000 0.75000000000000 54.938 > 9 66 Mn 0.50000000000000 0.25000000000000 0.75000000000000 54.938 > 9 67 Mn 0.00000000000000 0.75000000000000 0.75000000000000 54.938 > 9 68 Mn 0.50000000000000 0.75000000000000 0.75000000000000 54.938 > 9 69 Mn 0.00000000000000 0.25000000000000 0.25000000000000 54.938 > 10 70 Mn 0.50000000000000 0.25000000000000 0.25000000000000 54.938 > 10 71 Mn 0.00000000000000 0.75000000000000 0.25000000000000 54.938 > 10 72 Mn 0.50000000000000 0.75000000000000 0.25000000000000 54.938 > 10 *73 Mn 0.25000000000000 0.37437893554892 0.75000000000000 54.938 > 11 74 Mn 0.75000000000000 0.37437893554892 0.75000000000000 54.938 > 11 75 Mn 0.25000000000000 0.87437893554892 0.75000000000000 54.938 > 11 76 Mn 0.75000000000000 0.87437893554892 0.75000000000000 54.938 > 11 77 Mn 0.25000000000000 0.12562106445108 0.75000000000000 54.938 > 12 78 Mn 0.75000000000000 0.12562106445108 0.75000000000000 54.938 > 12 79 Mn 0.25000000000000 0.62562106445108 0.75000000000000 54.938 > 12 80 Mn 0.75000000000000 0.62562106445108 0.75000000000000 54.938 > 12 81 Mn 0.25000000000000 0.37437893554892 0.25000000000000 54.938 > 13 82 Mn 0.75000000000000 0.37437893554892 0.25000000000000 54.938 > 13 83 Mn 0.25000000000000 0.87437893554892 0.25000000000000 54.938 > 13 84 Mn 0.75000000000000 0.87437893554892 0.25000000000000 54.938 > 13 85 Mn 0.25000000000000 0.12562106445108 0.25000000000000 54.938 > 14 86 Mn 0.75000000000000 0.12562106445108 0.25000000000000 54.938 > 14 87 Mn 0.25000000000000 0.62562106445108 0.25000000000000 54.938 > 14 88 Mn 0.75000000000000 0.62562106445108 0.25000000000000 54.938 > 14 89 Mn 0.25000000000000 0.00000000000000 0.25000000000000 54.938 > 9 90 Mn 0.75000000000000 0.00000000000000 0.25000000000000 54.938 > 9 91 Mn 0.25000000000000 0.50000000000000 0.25000000000000 54.938 > 9 92 Mn 0.75000000000000 0.50000000000000 0.25000000000000 54.938 > 9 93 Mn 0.25000000000000 0.00000000000000 0.75000000000000 54.938 > 10 94 Mn 0.75000000000000 0.00000000000000 0.75000000000000 54.938 > 10 95 Mn 0.25000000000000 0.50000000000000 0.75000000000000 54.938 > 10 96 Mn 0.75000000000000 0.50000000000000 0.75000000000000 54.938 > 10 97 Mn 0.00000000000000 0.12437893554892 0.25000000000000 54.938 > 11 98 Mn 0.50000000000000 0.12437893554892 0.25000000000000 54.938 > 11 99 Mn 0.00000000000000 0.62437893554892 0.25000000000000 54.938 > 11 100 Mn 0.50000000000000 0.62437893554892 0.25000000000000 54.938 > 11 101 Mn 0.00000000000000 0.37562106445108 0.25000000000000 54.938 > 12 102 Mn 0.50000000000000 0.37562106445108 0.25000000000000 54.938 > 12 103 Mn 0.00000000000000 0.87562106445108 0.25000000000000 54.938 > 12 104 Mn 0.50000000000000 0.87562106445108 0.25000000000000 54.938 > 12 105 Mn 0.00000000000000 0.12437893554892 0.75000000000000 54.938 > 13 106 Mn 0.50000000000000 0.12437893554892 0.75000000000000 54.938 > 13 107 Mn 0.00000000000000 0.62437893554892 0.75000000000000 54.938 > 13 108 Mn 0.50000000000000 0.62437893554892 0.75000000000000 54.938 > 13 109 Mn 0.00000000000000 0.37562106445108 0.75000000000000 54.938 > 14 110 Mn 0.50000000000000 0.37562106445108 0.75000000000000 54.938 > 14 111 Mn 0.00000000000000 0.87562106445108 0.75000000000000 54.938 > 14 112 Mn 0.50000000000000 0.87562106445108 0.75000000000000 54.938 > 14 *113 Cs 0.12399673396257 0.06201610940446 0.00000000000000 132.905 > 15 114 Cs 0.62399673396257 0.06201610940446 0.00000000000000 132.905 > 15 115 Cs 0.12399673396257 0.56201610940446 0.00000000000000 132.905 > 15 116 Cs 0.62399673396257 0.56201610940446 0.00000000000000 132.905 > 15 117 Cs 0.37399673396257 0.18798389059554 0.00000000000000 132.905 > 16 118 Cs 0.87399673396257 0.18798389059554 0.00000000000000 132.905 > 16 119 Cs 0.37399673396257 0.68798389059554 0.00000000000000 132.905 > 16 120 Cs 0.87399673396257 0.68798389059554 0.00000000000000 132.905 > 16 121 Cs 0.12600326603743 0.31201610940446 0.00000000000000 132.905 > 17 122 Cs 0.62600326603743 0.31201610940446 0.00000000000000 132.905 > 17 123 Cs 0.12600326603743 0.81201610940446 0.00000000000000 132.905 > 17 124 Cs 0.62600326603743 0.81201610940446 0.00000000000000 132.905 > 17 125 Cs 0.37600326603743 0.43798389059554 0.00000000000000 132.905 > 18 126 Cs 0.87600326603743 0.43798389059554 0.00000000000000 132.905 > 18 127 Cs 0.37600326603743 0.93798389059554 0.00000000000000 132.905 > 18 128 Cs 0.87600326603743 0.93798389059554 0.00000000000000 132.905 > 18 129 Cs 0.37399673396257 0.31201610940446 0.50000000000000 132.905 > 15 130 Cs 0.87399673396257 0.31201610940446 0.50000000000000 132.905 > 15 131 Cs 0.37399673396257 0.81201610940446 0.50000000000000 132.905 > 15 132 Cs 0.87399673396257 0.81201610940446 0.50000000000000 132.905 > 15 133 Cs 0.12399673396257 0.43798389059554 0.50000000000000 132.905 > 16 134 Cs 0.62399673396257 0.43798389059554 0.50000000000000 132.905 > 16 135 Cs 0.12399673396257 0.93798389059554 0.50000000000000 132.905 > 16 136 Cs 0.62399673396257 0.93798389059554 0.50000000000000 132.905 > 16 137 Cs 0.37600326603743 0.06201610940446 0.50000000000000 132.905 > 17 138 Cs 0.87600326603743 0.06201610940446 0.50000000000000 132.905 > 17 139 Cs 0.37600326603743 0.56201610940446 0.50000000000000 132.905 > 17 140 Cs 0.87600326603743 0.56201610940446 0.50000000000000 132.905 > 17 141 Cs 0.12600326603743 0.18798389059554 0.50000000000000 132.905 > 18 142 Cs 0.62600326603743 0.18798389059554 0.50000000000000 132.905 > 18 143 Cs 0.12600326603743 0.68798389059554 0.50000000000000 132.905 > 18 144 Cs 0.62600326603743 0.68798389059554 0.50000000000000 132.905 > 18 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 157.4665295 0.0000000 0.0000000 0.0000000 485.1662849 0.0000000 0.0000000 0.0000000 84.4963028 -------------------------- Born effective charges -------------------------- 1 S 3.5695179 0.5455584 -1.8326503 -2.4645763 0.9710753 -6.0362335 0.6783921 0.0857361 -0.0481047 2 S 3.5695179 -0.5455584 1.8326503 2.4645763 0.9710753 -6.0362335 -0.6783921 0.0857361 -0.0481047 3 S 3.5695179 -0.5455584 -1.8326503 2.4645763 0.9710753 6.0362335 0.6783921 -0.0857361 -0.0481047 4 S 3.5695179 0.5455584 1.8326503 -2.4645763 0.9710753 6.0362335 -0.6783921 -0.0857361 -0.0481047 5 S 3.5695179 -0.5455584 -1.8326503 2.4645763 0.9710753 6.0362335 0.6783921 -0.0857361 -0.0481047 6 S 3.5695179 0.5455584 1.8326503 -2.4645763 0.9710753 6.0362335 -0.6783921 -0.0857361 -0.0481047 7 S 3.5695179 -0.5455584 1.8326503 2.4645763 0.9710753 -6.0362335 -0.6783921 0.0857361 -0.0481047 8 S 3.5695179 0.5455584 -1.8326503 -2.4645763 0.9710753 -6.0362335 0.6783921 0.0857361 -0.0481047 9 Mn -4.2188287 0.0000000 0.0000000 0.0000000 11.4476096 0.0000000 0.0000000 0.0000000 -2.4814467 10 Mn -4.2188287 0.0000000 0.0000000 0.0000000 11.4476096 0.0000000 0.0000000 0.0000000 -2.4814467 11 Mn -4.5345234 0.0000000 2.2591723 0.0000000 -8.2537893 0.0000000 -0.8340380 0.0000000 -0.8333294 12 Mn -4.5345234 0.0000000 -2.2591723 0.0000000 -8.2537893 0.0000000 0.8340380 0.0000000 -0.8333294 13 Mn -4.5345234 0.0000000 -2.2591723 0.0000000 -8.2537893 0.0000000 0.8340380 0.0000000 -0.8333294 14 Mn -4.5345234 0.0000000 2.2591723 0.0000000 -8.2537893 0.0000000 -0.8340380 0.0000000 -0.8333294 15 Cs -0.4950980 0.3179183 0.0000000 -0.7812271 0.5878339 0.0000000 0.0000000 0.0000000 2.1702622 16 Cs -0.4950980 -0.3179183 0.0000000 0.7812271 0.5878339 0.0000000 0.0000000 0.0000000 2.1702622 17 Cs -0.4950980 -0.3179183 0.0000000 0.7812271 0.5878339 0.0000000 0.0000000 0.0000000 2.1702622 18 Cs -0.4950980 0.3179183 0.0000000 -0.7812271 0.5878339 0.0000000 0.0000000 0.0000000 2.1702622 ---------------------------------------------------------------------------- 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: 432/432 Permutation basis: 13968/13968 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1612 Number of blocks in projector: 1612 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: 322 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 322 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 290 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 226 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 226 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 226 Use standard eigh solver. Tree of FC basis block matrices: - (1612, 1590), data: False |-- (226, 222), data: True |-- (226, 222), data: True |-- (226, 222), data: True |-- (290, 288), data: True |-- (322, 318), data: True |-- (322, 318), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 320 - Time: 2.953 Solver_block: 200 / 320 - Time: 3.012 Solver_block: 300 / 320 - Time: 3.013 Solver_block: 320 / 320 - Time: 0.688 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 9.705 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 432/432 Permutation basis: 13968/13968 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1612 Number of blocks in projector: 1612 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: 322 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 322 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 290 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 226 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 226 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 226 Use standard eigh solver. Tree of FC basis block matrices: - (1612, 1590), data: False |-- (226, 222), data: True |-- (226, 222), data: True |-- (226, 222), data: True |-- (290, 288), data: True |-- (322, 318), data: True |-- (322, 318), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 19:16:16]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:16:17]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Ibam (72) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.590637835000000 5.180644265000000 6.938891444999999 b 2.590637835000000 -5.180644265000000 6.938891444999999 c 2.590637835000000 5.180644265000000 -6.938891444999999 Atomic positions (fractional): 1 S 0.46246554298819 0.59189755642298 0.38480603073872 32.065 2 S 0.03753445701181 0.42234048775053 0.12943201343479 32.065 3 S 0.29290847431574 0.90810244357702 0.87056798656521 32.065 4 S 0.20709152568426 0.07765951224947 0.61519396926128 32.065 5 S 0.70709152568426 0.09189755642298 0.12943201343479 32.065 6 S 0.79290847431574 0.92234048775053 0.38480603073872 32.065 7 S 0.96246554298819 0.57765951224947 0.87056798656521 32.065 8 S 0.53753445701181 0.40810244357702 0.61519396926128 32.065 9 Mn 0.25000000000000 0.75000000000000 0.50000000000000 54.938 10 Mn 0.75000000000000 0.25000000000000 0.50000000000000 54.938 11 Mn 0.49875787109785 0.25000000000000 0.24875787109785 54.938 12 Mn 0.00124212890215 0.25000000000000 0.75124212890215 54.938 13 Mn 0.99875787109785 0.75000000000000 0.24875787109785 54.938 14 Mn 0.50124212890215 0.75000000000000 0.75124212890215 54.938 15 Cs 0.12403221880892 0.24799346792515 0.37202568673406 132.905 16 Cs 0.37596778119108 0.74799346792514 0.12396124911623 132.905 17 Cs 0.62403221880892 0.25200653207486 0.87603875088377 132.905 18 Cs 0.87596778119108 0.75200653207486 0.62797431326594 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.362551340000000 0.000000000000000 0.000000000000000 b 0.000000000000000 20.722577059999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.877782889999999 Atomic positions (fractional): 1 S 0.37855951104338 0.31384350432598 0.83477853433623 32.065 > 1 2 S 0.87855951104338 0.31384350432598 0.83477853433623 32.065 > 1 3 S 0.37855951104338 0.81384350432598 0.83477853433623 32.065 > 1 4 S 0.87855951104338 0.81384350432598 0.83477853433623 32.065 > 1 5 S 0.37855951104338 0.18615649567402 0.66522146566377 32.065 > 5 6 S 0.87855951104338 0.18615649567402 0.66522146566377 32.065 > 5 7 S 0.37855951104338 0.68615649567402 0.66522146566377 32.065 > 5 8 S 0.87855951104338 0.68615649567402 0.66522146566377 32.065 > 5 9 S 0.12144048895662 0.31384350432598 0.66522146566377 32.065 > 9 10 S 0.62144048895662 0.31384350432598 0.66522146566377 32.065 > 9 11 S 0.12144048895662 0.81384350432598 0.66522146566377 32.065 > 9 12 S 0.62144048895662 0.81384350432598 0.66522146566377 32.065 > 9 13 S 0.12144048895662 0.18615649567402 0.83477853433623 32.065 > 13 14 S 0.62144048895662 0.18615649567402 0.83477853433623 32.065 > 13 15 S 0.12144048895662 0.68615649567402 0.83477853433623 32.065 > 13 16 S 0.62144048895662 0.68615649567402 0.83477853433623 32.065 > 13 17 S 0.37855951104338 0.18615649567402 0.33477853433623 32.065 > 17 18 S 0.87855951104338 0.18615649567402 0.33477853433623 32.065 > 17 19 S 0.37855951104338 0.68615649567402 0.33477853433623 32.065 > 17 20 S 0.87855951104338 0.68615649567402 0.33477853433623 32.065 > 17 21 S 0.37855951104338 0.31384350432598 0.16522146566377 32.065 > 21 22 S 0.87855951104338 0.31384350432598 0.16522146566377 32.065 > 21 23 S 0.37855951104338 0.81384350432598 0.16522146566377 32.065 > 21 24 S 0.87855951104338 0.81384350432598 0.16522146566377 32.065 > 21 25 S 0.12144048895662 0.31384350432598 0.33477853433623 32.065 > 25 26 S 0.62144048895662 0.31384350432598 0.33477853433623 32.065 > 25 27 S 0.12144048895662 0.81384350432598 0.33477853433623 32.065 > 25 28 S 0.62144048895662 0.81384350432598 0.33477853433623 32.065 > 25 29 S 0.12144048895662 0.18615649567402 0.16522146566377 32.065 > 29 30 S 0.62144048895662 0.18615649567402 0.16522146566377 32.065 > 29 31 S 0.12144048895662 0.68615649567402 0.16522146566377 32.065 > 29 32 S 0.62144048895662 0.68615649567402 0.16522146566377 32.065 > 29 33 S 0.12855951104338 0.06384350432598 0.33477853433623 32.065 > 1 34 S 0.62855951104338 0.06384350432598 0.33477853433623 32.065 > 1 35 S 0.12855951104338 0.56384350432598 0.33477853433623 32.065 > 1 36 S 0.62855951104338 0.56384350432598 0.33477853433623 32.065 > 1 37 S 0.12855951104338 0.43615649567402 0.16522146566377 32.065 > 5 38 S 0.62855951104338 0.43615649567402 0.16522146566377 32.065 > 5 39 S 0.12855951104338 0.93615649567402 0.16522146566377 32.065 > 5 40 S 0.62855951104338 0.93615649567402 0.16522146566377 32.065 > 5 41 S 0.37144048895662 0.06384350432598 0.16522146566377 32.065 > 9 42 S 0.87144048895662 0.06384350432598 0.16522146566377 32.065 > 9 43 S 0.37144048895662 0.56384350432598 0.16522146566377 32.065 > 9 44 S 0.87144048895662 0.56384350432598 0.16522146566377 32.065 > 9 45 S 0.37144048895662 0.43615649567402 0.33477853433623 32.065 > 13 46 S 0.87144048895662 0.43615649567402 0.33477853433623 32.065 > 13 47 S 0.37144048895662 0.93615649567402 0.33477853433623 32.065 > 13 48 S 0.87144048895662 0.93615649567402 0.33477853433623 32.065 > 13 49 S 0.12855951104338 0.43615649567402 0.83477853433623 32.065 > 17 50 S 0.62855951104338 0.43615649567402 0.83477853433623 32.065 > 17 51 S 0.12855951104338 0.93615649567402 0.83477853433623 32.065 > 17 52 S 0.62855951104338 0.93615649567402 0.83477853433623 32.065 > 17 53 S 0.12855951104338 0.06384350432598 0.66522146566377 32.065 > 21 54 S 0.62855951104338 0.06384350432598 0.66522146566377 32.065 > 21 55 S 0.12855951104338 0.56384350432598 0.66522146566377 32.065 > 21 56 S 0.62855951104338 0.56384350432598 0.66522146566377 32.065 > 21 57 S 0.37144048895662 0.06384350432598 0.83477853433623 32.065 > 25 58 S 0.87144048895662 0.06384350432598 0.83477853433623 32.065 > 25 59 S 0.37144048895662 0.56384350432598 0.83477853433623 32.065 > 25 60 S 0.87144048895662 0.56384350432598 0.83477853433623 32.065 > 25 61 S 0.37144048895662 0.43615649567402 0.66522146566377 32.065 > 29 62 S 0.87144048895662 0.43615649567402 0.66522146566377 32.065 > 29 63 S 0.37144048895662 0.93615649567402 0.66522146566377 32.065 > 29 64 S 0.87144048895662 0.93615649567402 0.66522146566377 32.065 > 29 65 Mn 0.00000000000000 0.25000000000000 0.75000000000000 54.938 > 65 66 Mn 0.50000000000000 0.25000000000000 0.75000000000000 54.938 > 65 67 Mn 0.00000000000000 0.75000000000000 0.75000000000000 54.938 > 65 68 Mn 0.50000000000000 0.75000000000000 0.75000000000000 54.938 > 65 69 Mn 0.00000000000000 0.25000000000000 0.25000000000000 54.938 > 69 70 Mn 0.50000000000000 0.25000000000000 0.25000000000000 54.938 > 69 71 Mn 0.00000000000000 0.75000000000000 0.25000000000000 54.938 > 69 72 Mn 0.50000000000000 0.75000000000000 0.25000000000000 54.938 > 69 73 Mn 0.25000000000000 0.37437893554892 0.75000000000000 54.938 > 73 74 Mn 0.75000000000000 0.37437893554892 0.75000000000000 54.938 > 73 75 Mn 0.25000000000000 0.87437893554892 0.75000000000000 54.938 > 73 76 Mn 0.75000000000000 0.87437893554892 0.75000000000000 54.938 > 73 77 Mn 0.25000000000000 0.12562106445108 0.75000000000000 54.938 > 77 78 Mn 0.75000000000000 0.12562106445108 0.75000000000000 54.938 > 77 79 Mn 0.25000000000000 0.62562106445108 0.75000000000000 54.938 > 77 80 Mn 0.75000000000000 0.62562106445108 0.75000000000000 54.938 > 77 81 Mn 0.25000000000000 0.37437893554892 0.25000000000000 54.938 > 81 82 Mn 0.75000000000000 0.37437893554892 0.25000000000000 54.938 > 81 83 Mn 0.25000000000000 0.87437893554892 0.25000000000000 54.938 > 81 84 Mn 0.75000000000000 0.87437893554892 0.25000000000000 54.938 > 81 85 Mn 0.25000000000000 0.12562106445108 0.25000000000000 54.938 > 85 86 Mn 0.75000000000000 0.12562106445108 0.25000000000000 54.938 > 85 87 Mn 0.25000000000000 0.62562106445108 0.25000000000000 54.938 > 85 88 Mn 0.75000000000000 0.62562106445108 0.25000000000000 54.938 > 85 89 Mn 0.25000000000000 0.00000000000000 0.25000000000000 54.938 > 65 90 Mn 0.75000000000000 0.00000000000000 0.25000000000000 54.938 > 65 91 Mn 0.25000000000000 0.50000000000000 0.25000000000000 54.938 > 65 92 Mn 0.75000000000000 0.50000000000000 0.25000000000000 54.938 > 65 93 Mn 0.25000000000000 0.00000000000000 0.75000000000000 54.938 > 69 94 Mn 0.75000000000000 0.00000000000000 0.75000000000000 54.938 > 69 95 Mn 0.25000000000000 0.50000000000000 0.75000000000000 54.938 > 69 96 Mn 0.75000000000000 0.50000000000000 0.75000000000000 54.938 > 69 97 Mn 0.00000000000000 0.12437893554892 0.25000000000000 54.938 > 73 98 Mn 0.50000000000000 0.12437893554892 0.25000000000000 54.938 > 73 99 Mn 0.00000000000000 0.62437893554892 0.25000000000000 54.938 > 73 100 Mn 0.50000000000000 0.62437893554892 0.25000000000000 54.938 > 73 101 Mn 0.00000000000000 0.37562106445108 0.25000000000000 54.938 > 77 102 Mn 0.50000000000000 0.37562106445108 0.25000000000000 54.938 > 77 103 Mn 0.00000000000000 0.87562106445108 0.25000000000000 54.938 > 77 104 Mn 0.50000000000000 0.87562106445108 0.25000000000000 54.938 > 77 105 Mn 0.00000000000000 0.12437893554892 0.75000000000000 54.938 > 81 106 Mn 0.50000000000000 0.12437893554892 0.75000000000000 54.938 > 81 107 Mn 0.00000000000000 0.62437893554892 0.75000000000000 54.938 > 81 108 Mn 0.50000000000000 0.62437893554892 0.75000000000000 54.938 > 81 109 Mn 0.00000000000000 0.37562106445108 0.75000000000000 54.938 > 85 110 Mn 0.50000000000000 0.37562106445108 0.75000000000000 54.938 > 85 111 Mn 0.00000000000000 0.87562106445108 0.75000000000000 54.938 > 85 112 Mn 0.50000000000000 0.87562106445108 0.75000000000000 54.938 > 85 113 Cs 0.12399673396257 0.06201610940446 0.00000000000000 132.905 > 113 114 Cs 0.62399673396257 0.06201610940446 0.00000000000000 132.905 > 113 115 Cs 0.12399673396257 0.56201610940446 0.00000000000000 132.905 > 113 116 Cs 0.62399673396257 0.56201610940446 0.00000000000000 132.905 > 113 117 Cs 0.37399673396257 0.18798389059554 0.00000000000000 132.905 > 117 118 Cs 0.87399673396257 0.18798389059554 0.00000000000000 132.905 > 117 119 Cs 0.37399673396257 0.68798389059554 0.00000000000000 132.905 > 117 120 Cs 0.87399673396257 0.68798389059554 0.00000000000000 132.905 > 117 121 Cs 0.12600326603743 0.31201610940446 0.00000000000000 132.905 > 121 122 Cs 0.62600326603743 0.31201610940446 0.00000000000000 132.905 > 121 123 Cs 0.12600326603743 0.81201610940446 0.00000000000000 132.905 > 121 124 Cs 0.62600326603743 0.81201610940446 0.00000000000000 132.905 > 121 125 Cs 0.37600326603743 0.43798389059554 0.00000000000000 132.905 > 125 126 Cs 0.87600326603743 0.43798389059554 0.00000000000000 132.905 > 125 127 Cs 0.37600326603743 0.93798389059554 0.00000000000000 132.905 > 125 128 Cs 0.87600326603743 0.93798389059554 0.00000000000000 132.905 > 125 129 Cs 0.37399673396257 0.31201610940446 0.50000000000000 132.905 > 113 130 Cs 0.87399673396257 0.31201610940446 0.50000000000000 132.905 > 113 131 Cs 0.37399673396257 0.81201610940446 0.50000000000000 132.905 > 113 132 Cs 0.87399673396257 0.81201610940446 0.50000000000000 132.905 > 113 133 Cs 0.12399673396257 0.43798389059554 0.50000000000000 132.905 > 117 134 Cs 0.62399673396257 0.43798389059554 0.50000000000000 132.905 > 117 135 Cs 0.12399673396257 0.93798389059554 0.50000000000000 132.905 > 117 136 Cs 0.62399673396257 0.93798389059554 0.50000000000000 132.905 > 117 137 Cs 0.37600326603743 0.06201610940446 0.50000000000000 132.905 > 121 138 Cs 0.87600326603743 0.06201610940446 0.50000000000000 132.905 > 121 139 Cs 0.37600326603743 0.56201610940446 0.50000000000000 132.905 > 121 140 Cs 0.87600326603743 0.56201610940446 0.50000000000000 132.905 > 121 141 Cs 0.12600326603743 0.18798389059554 0.50000000000000 132.905 > 125 142 Cs 0.62600326603743 0.18798389059554 0.50000000000000 132.905 > 125 143 Cs 0.12600326603743 0.68798389059554 0.50000000000000 132.905 > 125 144 Cs 0.62600326603743 0.68798389059554 0.50000000000000 132.905 > 125 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 157.4665295 0.0000000 0.0000000 0.0000000 485.1662849 0.0000000 0.0000000 0.0000000 84.4963028 -------------------------- Born effective charges -------------------------- 1 S 3.5695179 0.5455584 -1.8326503 -2.4645763 0.9710753 -6.0362335 0.6783921 0.0857361 -0.0481047 2 S 3.5695179 -0.5455584 1.8326503 2.4645763 0.9710753 -6.0362335 -0.6783921 0.0857361 -0.0481047 3 S 3.5695179 -0.5455584 -1.8326503 2.4645763 0.9710753 6.0362335 0.6783921 -0.0857361 -0.0481047 4 S 3.5695179 0.5455584 1.8326503 -2.4645763 0.9710753 6.0362335 -0.6783921 -0.0857361 -0.0481047 5 S 3.5695179 -0.5455584 -1.8326503 2.4645763 0.9710753 6.0362335 0.6783921 -0.0857361 -0.0481047 6 S 3.5695179 0.5455584 1.8326503 -2.4645763 0.9710753 6.0362335 -0.6783921 -0.0857361 -0.0481047 7 S 3.5695179 -0.5455584 1.8326503 2.4645763 0.9710753 -6.0362335 -0.6783921 0.0857361 -0.0481047 8 S 3.5695179 0.5455584 -1.8326503 -2.4645763 0.9710753 -6.0362335 0.6783921 0.0857361 -0.0481047 9 Mn -4.2188287 0.0000000 0.0000000 0.0000000 11.4476096 0.0000000 0.0000000 0.0000000 -2.4814467 10 Mn -4.2188287 0.0000000 0.0000000 0.0000000 11.4476096 0.0000000 0.0000000 0.0000000 -2.4814467 11 Mn -4.5345234 0.0000000 2.2591723 0.0000000 -8.2537893 0.0000000 -0.8340380 0.0000000 -0.8333294 12 Mn -4.5345234 0.0000000 -2.2591723 0.0000000 -8.2537893 0.0000000 0.8340380 0.0000000 -0.8333294 13 Mn -4.5345234 0.0000000 -2.2591723 0.0000000 -8.2537893 0.0000000 0.8340380 0.0000000 -0.8333294 14 Mn -4.5345234 0.0000000 2.2591723 0.0000000 -8.2537893 0.0000000 -0.8340380 0.0000000 -0.8333294 15 Cs -0.4950980 0.3179183 0.0000000 -0.7812271 0.5878339 0.0000000 0.0000000 0.0000000 2.1702622 16 Cs -0.4950980 -0.3179183 0.0000000 0.7812271 0.5878339 0.0000000 0.0000000 0.0000000 2.1702622 17 Cs -0.4950980 -0.3179183 0.0000000 0.7812271 0.5878339 0.0000000 0.0000000 0.0000000 2.1702622 18 Cs -0.4950980 0.3179183 0.0000000 -0.7812271 0.5878339 0.0000000 0.0000000 0.0000000 2.1702622 ---------------------------------------------------------------------------- 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[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 113, 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 (xyz) 0.00000003 (xyz) 0.00000003 (xzy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000001 (xz) -0.00000001 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:16:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:16:39]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Ibam (72) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.590637835000000 5.180644265000000 6.938891444999999 b 2.590637835000000 -5.180644265000000 6.938891444999999 c 2.590637835000000 5.180644265000000 -6.938891444999999 Atomic positions (fractional): 1 S 0.46246554298819 0.59189755642298 0.38480603073872 32.065 2 S 0.03753445701181 0.42234048775053 0.12943201343479 32.065 3 S 0.29290847431574 0.90810244357702 0.87056798656521 32.065 4 S 0.20709152568426 0.07765951224947 0.61519396926128 32.065 5 S 0.70709152568426 0.09189755642298 0.12943201343479 32.065 6 S 0.79290847431574 0.92234048775053 0.38480603073872 32.065 7 S 0.96246554298819 0.57765951224947 0.87056798656521 32.065 8 S 0.53753445701181 0.40810244357702 0.61519396926128 32.065 9 Mn 0.25000000000000 0.75000000000000 0.50000000000000 54.938 10 Mn 0.75000000000000 0.25000000000000 0.50000000000000 54.938 11 Mn 0.49875787109785 0.25000000000000 0.24875787109785 54.938 12 Mn 0.00124212890215 0.25000000000000 0.75124212890215 54.938 13 Mn 0.99875787109785 0.75000000000000 0.24875787109785 54.938 14 Mn 0.50124212890215 0.75000000000000 0.75124212890215 54.938 15 Cs 0.12403221880892 0.24799346792515 0.37202568673406 132.905 16 Cs 0.37596778119108 0.74799346792514 0.12396124911623 132.905 17 Cs 0.62403221880892 0.25200653207486 0.87603875088377 132.905 18 Cs 0.87596778119108 0.75200653207486 0.62797431326594 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.362551340000000 0.000000000000000 0.000000000000000 b 0.000000000000000 20.722577059999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.877782889999999 Atomic positions (fractional): 1 S 0.37855951104338 0.31384350432598 0.83477853433623 32.065 > 1 2 S 0.87855951104338 0.31384350432598 0.83477853433623 32.065 > 1 3 S 0.37855951104338 0.81384350432598 0.83477853433623 32.065 > 1 4 S 0.87855951104338 0.81384350432598 0.83477853433623 32.065 > 1 5 S 0.37855951104338 0.18615649567402 0.66522146566377 32.065 > 5 6 S 0.87855951104338 0.18615649567402 0.66522146566377 32.065 > 5 7 S 0.37855951104338 0.68615649567402 0.66522146566377 32.065 > 5 8 S 0.87855951104338 0.68615649567402 0.66522146566377 32.065 > 5 9 S 0.12144048895662 0.31384350432598 0.66522146566377 32.065 > 9 10 S 0.62144048895662 0.31384350432598 0.66522146566377 32.065 > 9 11 S 0.12144048895662 0.81384350432598 0.66522146566377 32.065 > 9 12 S 0.62144048895662 0.81384350432598 0.66522146566377 32.065 > 9 13 S 0.12144048895662 0.18615649567402 0.83477853433623 32.065 > 13 14 S 0.62144048895662 0.18615649567402 0.83477853433623 32.065 > 13 15 S 0.12144048895662 0.68615649567402 0.83477853433623 32.065 > 13 16 S 0.62144048895662 0.68615649567402 0.83477853433623 32.065 > 13 17 S 0.37855951104338 0.18615649567402 0.33477853433623 32.065 > 17 18 S 0.87855951104338 0.18615649567402 0.33477853433623 32.065 > 17 19 S 0.37855951104338 0.68615649567402 0.33477853433623 32.065 > 17 20 S 0.87855951104338 0.68615649567402 0.33477853433623 32.065 > 17 21 S 0.37855951104338 0.31384350432598 0.16522146566377 32.065 > 21 22 S 0.87855951104338 0.31384350432598 0.16522146566377 32.065 > 21 23 S 0.37855951104338 0.81384350432598 0.16522146566377 32.065 > 21 24 S 0.87855951104338 0.81384350432598 0.16522146566377 32.065 > 21 25 S 0.12144048895662 0.31384350432598 0.33477853433623 32.065 > 25 26 S 0.62144048895662 0.31384350432598 0.33477853433623 32.065 > 25 27 S 0.12144048895662 0.81384350432598 0.33477853433623 32.065 > 25 28 S 0.62144048895662 0.81384350432598 0.33477853433623 32.065 > 25 29 S 0.12144048895662 0.18615649567402 0.16522146566377 32.065 > 29 30 S 0.62144048895662 0.18615649567402 0.16522146566377 32.065 > 29 31 S 0.12144048895662 0.68615649567402 0.16522146566377 32.065 > 29 32 S 0.62144048895662 0.68615649567402 0.16522146566377 32.065 > 29 33 S 0.12855951104338 0.06384350432598 0.33477853433623 32.065 > 1 34 S 0.62855951104338 0.06384350432598 0.33477853433623 32.065 > 1 35 S 0.12855951104338 0.56384350432598 0.33477853433623 32.065 > 1 36 S 0.62855951104338 0.56384350432598 0.33477853433623 32.065 > 1 37 S 0.12855951104338 0.43615649567402 0.16522146566377 32.065 > 5 38 S 0.62855951104338 0.43615649567402 0.16522146566377 32.065 > 5 39 S 0.12855951104338 0.93615649567402 0.16522146566377 32.065 > 5 40 S 0.62855951104338 0.93615649567402 0.16522146566377 32.065 > 5 41 S 0.37144048895662 0.06384350432598 0.16522146566377 32.065 > 9 42 S 0.87144048895662 0.06384350432598 0.16522146566377 32.065 > 9 43 S 0.37144048895662 0.56384350432598 0.16522146566377 32.065 > 9 44 S 0.87144048895662 0.56384350432598 0.16522146566377 32.065 > 9 45 S 0.37144048895662 0.43615649567402 0.33477853433623 32.065 > 13 46 S 0.87144048895662 0.43615649567402 0.33477853433623 32.065 > 13 47 S 0.37144048895662 0.93615649567402 0.33477853433623 32.065 > 13 48 S 0.87144048895662 0.93615649567402 0.33477853433623 32.065 > 13 49 S 0.12855951104338 0.43615649567402 0.83477853433623 32.065 > 17 50 S 0.62855951104338 0.43615649567402 0.83477853433623 32.065 > 17 51 S 0.12855951104338 0.93615649567402 0.83477853433623 32.065 > 17 52 S 0.62855951104338 0.93615649567402 0.83477853433623 32.065 > 17 53 S 0.12855951104338 0.06384350432598 0.66522146566377 32.065 > 21 54 S 0.62855951104338 0.06384350432598 0.66522146566377 32.065 > 21 55 S 0.12855951104338 0.56384350432598 0.66522146566377 32.065 > 21 56 S 0.62855951104338 0.56384350432598 0.66522146566377 32.065 > 21 57 S 0.37144048895662 0.06384350432598 0.83477853433623 32.065 > 25 58 S 0.87144048895662 0.06384350432598 0.83477853433623 32.065 > 25 59 S 0.37144048895662 0.56384350432598 0.83477853433623 32.065 > 25 60 S 0.87144048895662 0.56384350432598 0.83477853433623 32.065 > 25 61 S 0.37144048895662 0.43615649567402 0.66522146566377 32.065 > 29 62 S 0.87144048895662 0.43615649567402 0.66522146566377 32.065 > 29 63 S 0.37144048895662 0.93615649567402 0.66522146566377 32.065 > 29 64 S 0.87144048895662 0.93615649567402 0.66522146566377 32.065 > 29 65 Mn 0.00000000000000 0.25000000000000 0.75000000000000 54.938 > 65 66 Mn 0.50000000000000 0.25000000000000 0.75000000000000 54.938 > 65 67 Mn 0.00000000000000 0.75000000000000 0.75000000000000 54.938 > 65 68 Mn 0.50000000000000 0.75000000000000 0.75000000000000 54.938 > 65 69 Mn 0.00000000000000 0.25000000000000 0.25000000000000 54.938 > 69 70 Mn 0.50000000000000 0.25000000000000 0.25000000000000 54.938 > 69 71 Mn 0.00000000000000 0.75000000000000 0.25000000000000 54.938 > 69 72 Mn 0.50000000000000 0.75000000000000 0.25000000000000 54.938 > 69 73 Mn 0.25000000000000 0.37437893554892 0.75000000000000 54.938 > 73 74 Mn 0.75000000000000 0.37437893554892 0.75000000000000 54.938 > 73 75 Mn 0.25000000000000 0.87437893554892 0.75000000000000 54.938 > 73 76 Mn 0.75000000000000 0.87437893554892 0.75000000000000 54.938 > 73 77 Mn 0.25000000000000 0.12562106445108 0.75000000000000 54.938 > 77 78 Mn 0.75000000000000 0.12562106445108 0.75000000000000 54.938 > 77 79 Mn 0.25000000000000 0.62562106445108 0.75000000000000 54.938 > 77 80 Mn 0.75000000000000 0.62562106445108 0.75000000000000 54.938 > 77 81 Mn 0.25000000000000 0.37437893554892 0.25000000000000 54.938 > 81 82 Mn 0.75000000000000 0.37437893554892 0.25000000000000 54.938 > 81 83 Mn 0.25000000000000 0.87437893554892 0.25000000000000 54.938 > 81 84 Mn 0.75000000000000 0.87437893554892 0.25000000000000 54.938 > 81 85 Mn 0.25000000000000 0.12562106445108 0.25000000000000 54.938 > 85 86 Mn 0.75000000000000 0.12562106445108 0.25000000000000 54.938 > 85 87 Mn 0.25000000000000 0.62562106445108 0.25000000000000 54.938 > 85 88 Mn 0.75000000000000 0.62562106445108 0.25000000000000 54.938 > 85 89 Mn 0.25000000000000 0.00000000000000 0.25000000000000 54.938 > 65 90 Mn 0.75000000000000 0.00000000000000 0.25000000000000 54.938 > 65 91 Mn 0.25000000000000 0.50000000000000 0.25000000000000 54.938 > 65 92 Mn 0.75000000000000 0.50000000000000 0.25000000000000 54.938 > 65 93 Mn 0.25000000000000 0.00000000000000 0.75000000000000 54.938 > 69 94 Mn 0.75000000000000 0.00000000000000 0.75000000000000 54.938 > 69 95 Mn 0.25000000000000 0.50000000000000 0.75000000000000 54.938 > 69 96 Mn 0.75000000000000 0.50000000000000 0.75000000000000 54.938 > 69 97 Mn 0.00000000000000 0.12437893554892 0.25000000000000 54.938 > 73 98 Mn 0.50000000000000 0.12437893554892 0.25000000000000 54.938 > 73 99 Mn 0.00000000000000 0.62437893554892 0.25000000000000 54.938 > 73 100 Mn 0.50000000000000 0.62437893554892 0.25000000000000 54.938 > 73 101 Mn 0.00000000000000 0.37562106445108 0.25000000000000 54.938 > 77 102 Mn 0.50000000000000 0.37562106445108 0.25000000000000 54.938 > 77 103 Mn 0.00000000000000 0.87562106445108 0.25000000000000 54.938 > 77 104 Mn 0.50000000000000 0.87562106445108 0.25000000000000 54.938 > 77 105 Mn 0.00000000000000 0.12437893554892 0.75000000000000 54.938 > 81 106 Mn 0.50000000000000 0.12437893554892 0.75000000000000 54.938 > 81 107 Mn 0.00000000000000 0.62437893554892 0.75000000000000 54.938 > 81 108 Mn 0.50000000000000 0.62437893554892 0.75000000000000 54.938 > 81 109 Mn 0.00000000000000 0.37562106445108 0.75000000000000 54.938 > 85 110 Mn 0.50000000000000 0.37562106445108 0.75000000000000 54.938 > 85 111 Mn 0.00000000000000 0.87562106445108 0.75000000000000 54.938 > 85 112 Mn 0.50000000000000 0.87562106445108 0.75000000000000 54.938 > 85 113 Cs 0.12399673396257 0.06201610940446 0.00000000000000 132.905 > 113 114 Cs 0.62399673396257 0.06201610940446 0.00000000000000 132.905 > 113 115 Cs 0.12399673396257 0.56201610940446 0.00000000000000 132.905 > 113 116 Cs 0.62399673396257 0.56201610940446 0.00000000000000 132.905 > 113 117 Cs 0.37399673396257 0.18798389059554 0.00000000000000 132.905 > 117 118 Cs 0.87399673396257 0.18798389059554 0.00000000000000 132.905 > 117 119 Cs 0.37399673396257 0.68798389059554 0.00000000000000 132.905 > 117 120 Cs 0.87399673396257 0.68798389059554 0.00000000000000 132.905 > 117 121 Cs 0.12600326603743 0.31201610940446 0.00000000000000 132.905 > 121 122 Cs 0.62600326603743 0.31201610940446 0.00000000000000 132.905 > 121 123 Cs 0.12600326603743 0.81201610940446 0.00000000000000 132.905 > 121 124 Cs 0.62600326603743 0.81201610940446 0.00000000000000 132.905 > 121 125 Cs 0.37600326603743 0.43798389059554 0.00000000000000 132.905 > 125 126 Cs 0.87600326603743 0.43798389059554 0.00000000000000 132.905 > 125 127 Cs 0.37600326603743 0.93798389059554 0.00000000000000 132.905 > 125 128 Cs 0.87600326603743 0.93798389059554 0.00000000000000 132.905 > 125 129 Cs 0.37399673396257 0.31201610940446 0.50000000000000 132.905 > 113 130 Cs 0.87399673396257 0.31201610940446 0.50000000000000 132.905 > 113 131 Cs 0.37399673396257 0.81201610940446 0.50000000000000 132.905 > 113 132 Cs 0.87399673396257 0.81201610940446 0.50000000000000 132.905 > 113 133 Cs 0.12399673396257 0.43798389059554 0.50000000000000 132.905 > 117 134 Cs 0.62399673396257 0.43798389059554 0.50000000000000 132.905 > 117 135 Cs 0.12399673396257 0.93798389059554 0.50000000000000 132.905 > 117 136 Cs 0.62399673396257 0.93798389059554 0.50000000000000 132.905 > 117 137 Cs 0.37600326603743 0.06201610940446 0.50000000000000 132.905 > 121 138 Cs 0.87600326603743 0.06201610940446 0.50000000000000 132.905 > 121 139 Cs 0.37600326603743 0.56201610940446 0.50000000000000 132.905 > 121 140 Cs 0.87600326603743 0.56201610940446 0.50000000000000 132.905 > 121 141 Cs 0.12600326603743 0.18798389059554 0.50000000000000 132.905 > 125 142 Cs 0.62600326603743 0.18798389059554 0.50000000000000 132.905 > 125 143 Cs 0.12600326603743 0.68798389059554 0.50000000000000 132.905 > 125 144 Cs 0.62600326603743 0.68798389059554 0.50000000000000 132.905 > 125 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 157.4665295 0.0000000 0.0000000 0.0000000 485.1662849 0.0000000 0.0000000 0.0000000 84.4963028 -------------------------- Born effective charges -------------------------- 1 S 3.5695179 0.5455584 -1.8326503 -2.4645763 0.9710753 -6.0362335 0.6783921 0.0857361 -0.0481047 2 S 3.5695179 -0.5455584 1.8326503 2.4645763 0.9710753 -6.0362335 -0.6783921 0.0857361 -0.0481047 3 S 3.5695179 -0.5455584 -1.8326503 2.4645763 0.9710753 6.0362335 0.6783921 -0.0857361 -0.0481047 4 S 3.5695179 0.5455584 1.8326503 -2.4645763 0.9710753 6.0362335 -0.6783921 -0.0857361 -0.0481047 5 S 3.5695179 -0.5455584 -1.8326503 2.4645763 0.9710753 6.0362335 0.6783921 -0.0857361 -0.0481047 6 S 3.5695179 0.5455584 1.8326503 -2.4645763 0.9710753 6.0362335 -0.6783921 -0.0857361 -0.0481047 7 S 3.5695179 -0.5455584 1.8326503 2.4645763 0.9710753 -6.0362335 -0.6783921 0.0857361 -0.0481047 8 S 3.5695179 0.5455584 -1.8326503 -2.4645763 0.9710753 -6.0362335 0.6783921 0.0857361 -0.0481047 9 Mn -4.2188287 0.0000000 0.0000000 0.0000000 11.4476096 0.0000000 0.0000000 0.0000000 -2.4814467 10 Mn -4.2188287 0.0000000 0.0000000 0.0000000 11.4476096 0.0000000 0.0000000 0.0000000 -2.4814467 11 Mn -4.5345234 0.0000000 2.2591723 0.0000000 -8.2537893 0.0000000 -0.8340380 0.0000000 -0.8333294 12 Mn -4.5345234 0.0000000 -2.2591723 0.0000000 -8.2537893 0.0000000 0.8340380 0.0000000 -0.8333294 13 Mn -4.5345234 0.0000000 -2.2591723 0.0000000 -8.2537893 0.0000000 0.8340380 0.0000000 -0.8333294 14 Mn -4.5345234 0.0000000 2.2591723 0.0000000 -8.2537893 0.0000000 -0.8340380 0.0000000 -0.8333294 15 Cs -0.4950980 0.3179183 0.0000000 -0.7812271 0.5878339 0.0000000 0.0000000 0.0000000 2.1702622 16 Cs -0.4950980 -0.3179183 0.0000000 0.7812271 0.5878339 0.0000000 0.0000000 0.0000000 2.1702622 17 Cs -0.4950980 -0.3179183 0.0000000 0.7812271 0.5878339 0.0000000 0.0000000 0.0000000 2.1702622 18 Cs -0.4950980 0.3179183 0.0000000 -0.7812271 0.5878339 0.0000000 0.0000000 0.0000000 2.1702622 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000003 (xyz) 0.00000003 (xyz) 0.00000003 (xzy) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 10 40 ] Grid generation matrix: [ 0 10 10 ] [ 5 0 5 ] [ 4 4 0 ] 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: 0.58, Number of G-points: 291, Lambda: 0.94 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/84) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.916 ( 0.000 0.000 0.000) 0.000 1.935 ( 0.000 0.000 0.000) 0.000 2.063 ( 0.000 0.000 0.000) 0.000 2.153 ( 0.000 0.000 0.000) 0.000 2.226 ( 0.000 0.000 0.000) 0.000 2.266 ( 0.000 0.000 0.000) 0.000 2.316 ( 0.000 0.000 0.000) 0.000 2.318 ( 0.000 0.000 0.000) 0.000 2.344 ( 0.000 0.000 0.000) 0.000 2.773 ( 0.000 0.000 0.000) 0.000 2.805 ( 0.000 0.000 0.000) 0.000 2.850 ( 0.000 0.000 0.000) 0.000 3.166 ( 0.000 0.000 0.000) 0.000 3.227 ( 0.000 0.000 0.000) 0.000 3.356 ( 0.000 0.000 0.000) 0.000 3.509 ( 0.000 0.000 0.000) 0.000 4.168 ( 0.000 0.000 0.000) 0.000 4.670 ( 0.000 0.000 0.000) 0.000 4.795 ( 0.000 0.000 0.000) 0.000 4.950 ( 0.000 0.000 0.000) 0.000 4.969 ( 0.000 0.000 0.000) 0.000 5.157 ( 0.000 0.000 0.000) 0.000 6.005 ( 0.000 0.000 0.000) 0.000 6.671 ( 0.000 0.000 0.000) 0.000 6.970 ( 0.000 0.000 0.000) 0.000 7.419 ( 0.000 0.000 0.000) 0.000 7.799 ( 0.000 0.000 0.000) 0.000 7.961 ( 0.000 0.000 0.000) 0.000 8.792 ( 0.000 0.000 0.000) 0.000 8.819 ( 0.000 0.000 0.000) 0.000 9.172 ( 0.000 0.000 0.000) 0.000 9.342 ( 0.000 0.000 0.000) 0.000 9.898 ( 0.000 0.000 0.000) 0.000 10.202 ( 0.000 0.000 0.000) 0.000 10.412 ( 0.000 0.000 0.000) 0.000 11.357 ( 0.000 0.000 0.000) 0.000 11.417 ( 0.000 0.000 0.000) 0.000 11.552 ( 0.000 0.000 0.000) 0.000 11.865 ( 0.000 0.000 0.000) 0.000 12.132 ( 0.000 0.000 0.000) 0.000 12.143 ( 0.000 0.000 0.000) 0.000 12.197 ( 0.000 0.000 0.000) 0.000 12.220 ( 0.000 0.000 0.000) 0.000 12.240 ( 0.000 0.000 0.000) 0.000 12.626 ( 0.000 0.000 0.000) 0.000 12.700 ( 0.000 0.000 0.000) 0.000 12.723 ( 0.000 0.000 0.000) 0.000 12.898 ( 0.000 0.000 0.000) 0.000 12.935 ( 0.000 0.000 0.000) 0.000 12.998 ( 0.000 0.000 0.000) 0.000 13.068 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/84) ======================= q-point: (-0.50 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.247 ( 4.898 -13.919 -13.418) 19.944 1.333 ( 5.524 -12.844 -10.554) 17.518 1.536 ( 2.984 14.074 7.313) 16.138 1.589 ( -1.441 12.293 6.988) 14.214 1.955 ( 5.112 -4.990 -3.086) 7.782 1.982 ( 3.967 -3.578 -2.035) 5.716 2.004 ( 3.148 -1.887 -1.459) 3.949 2.141 ( 8.227 6.133 0.053) 10.262 2.391 ( -2.318 -8.623 2.840) 9.370 2.434 ( 5.678 -9.630 4.278) 11.970 2.548 ( -6.419 3.730 -0.613) 7.449 2.675 ( 9.957 6.563 -1.884) 12.073 2.723 ( 5.705 3.589 -2.002) 7.031 2.744 ( 3.449 -0.906 0.611) 3.618 2.843 ( 2.345 -13.611 2.138) 13.976 2.967 ( 1.086 3.214 -2.960) 4.503 3.053 ( 2.161 -5.400 3.403) 6.739 3.370 ( 0.205 20.204 1.577) 20.267 3.872 ( 1.382 -11.054 2.344) 11.384 3.916 ( 2.434 -5.310 -1.959) 6.161 4.514 ( -3.437 4.780 1.751) 6.142 4.572 ( -3.896 9.810 -2.058) 10.754 5.090 ( -6.656 -4.270 0.696) 7.938 5.127 ( -6.565 -2.970 -1.429) 7.346 5.175 ( -1.086 -8.357 0.400) 8.437 5.426 ( -1.184 13.955 0.355) 14.009 6.902 ( -2.338 -5.179 2.717) 6.299 6.917 ( -1.500 -3.790 2.750) 4.917 7.425 ( -15.561 -14.864 1.128) 21.549 7.676 ( -14.532 9.546 0.849) 17.407 8.078 ( 14.390 -8.064 0.313) 16.498 8.284 ( 11.279 12.513 2.870) 17.089 9.087 ( 1.370 -2.032 0.592) 2.521 9.129 ( -0.385 2.248 -1.196) 2.575 9.485 ( -4.036 -7.365 -0.871) 8.443 9.637 ( -4.040 8.041 0.480) 9.012 10.320 ( -2.445 -2.435 -0.519) 3.489 10.358 ( -1.277 1.573 0.280) 2.045 11.365 ( 0.980 -0.582 0.478) 1.236 11.376 ( 1.730 0.462 1.054) 2.078 11.565 ( -1.699 -8.106 0.339) 8.289 11.738 ( -3.067 9.374 1.599) 9.992 12.086 ( 1.547 -3.880 -0.621) 4.223 12.136 ( 1.477 1.080 -0.193) 1.840 12.268 ( 0.653 -0.441 -0.426) 0.896 12.271 ( 1.123 0.023 0.006) 1.123 12.517 ( -1.959 -7.020 1.486) 7.438 12.597 ( -0.084 2.470 -0.066) 2.473 12.620 ( 0.270 0.172 -0.702) 0.772 12.699 ( -2.151 6.869 -1.006) 7.268 12.849 ( -0.853 -4.314 -0.804) 4.471 12.923 ( -1.389 2.907 2.270) 3.941 12.986 ( -1.069 -0.574 -0.265) 1.242 12.998 ( -0.568 0.545 -0.284) 0.837 ======================= Grid point 2 (3/84) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.976 ( 20.235 10.984 -0.000) 23.024 1.063 ( 14.654 11.741 -0.000) 18.777 1.741 ( -0.310 -1.737 -0.000) 1.765 1.790 ( 14.268 9.038 -0.000) 16.889 1.910 ( -0.059 -0.177 -0.000) 0.187 1.957 ( 1.079 1.351 0.000) 1.729 2.049 ( 0.297 -1.323 -0.000) 1.356 2.069 ( -6.041 2.774 0.000) 6.647 2.154 ( -1.880 -4.426 -0.000) 4.809 2.529 ( 0.180 0.442 0.000) 0.477 2.588 ( 7.743 0.131 -0.000) 7.744 2.663 ( 0.487 6.176 0.000) 6.195 2.793 ( -0.980 2.304 0.000) 2.503 2.968 ( 24.570 7.755 -0.000) 25.765 3.072 ( -5.572 -2.081 0.000) 5.948 3.144 ( 5.874 -7.300 -0.000) 9.370 3.244 ( 10.254 -16.013 -0.000) 19.015 3.654 ( 10.837 -0.696 -0.000) 10.859 3.705 ( 4.635 14.594 0.000) 15.312 3.919 ( 2.287 -2.261 -0.000) 3.216 4.547 ( -9.846 -6.086 0.000) 11.575 4.599 ( -7.779 0.036 0.000) 7.779 4.827 ( -7.464 6.157 0.000) 9.676 4.853 ( -7.828 -0.998 0.000) 7.891 5.069 ( 0.121 2.327 0.000) 2.331 5.697 ( -4.380 -14.466 -0.000) 15.114 6.714 ( -10.410 6.488 0.000) 12.266 6.931 ( -15.517 -3.680 0.000) 15.947 7.146 ( 2.137 4.940 0.000) 5.382 7.511 ( -11.578 1.831 0.000) 11.722 8.258 ( 13.951 3.495 -0.000) 14.382 8.692 ( 0.217 -6.067 -0.000) 6.071 9.146 ( 0.075 -2.277 -0.000) 2.278 9.201 ( 8.467 -3.464 -0.000) 9.149 9.253 ( -5.739 3.724 0.000) 6.841 9.679 ( -7.382 -7.593 -0.000) 10.591 10.120 ( -6.474 6.515 0.000) 9.185 10.377 ( -2.240 -2.046 -0.000) 3.034 11.392 ( 1.366 0.126 -0.000) 1.372 11.466 ( 2.642 -0.583 -0.000) 2.706 11.527 ( -0.125 -0.341 -0.000) 0.363 11.856 ( -5.339 -7.971 -0.000) 9.593 12.009 ( 2.205 4.301 0.000) 4.833 12.179 ( 2.208 -0.559 -0.000) 2.278 12.253 ( 0.803 1.014 0.000) 1.293 12.297 ( 0.371 1.215 0.000) 1.271 12.334 ( -1.360 6.612 0.000) 6.750 12.670 ( 2.452 -3.319 -0.000) 4.127 12.721 ( -3.144 0.256 0.000) 3.154 12.723 ( -3.793 -7.452 -0.000) 8.362 12.772 ( 1.819 -3.076 -0.000) 3.574 12.908 ( -3.675 1.298 0.000) 3.898 12.933 ( -0.045 1.806 0.000) 1.807 13.010 ( -2.208 0.323 0.000) 2.232 ======================= Grid point 3 (4/84) ======================= q-point: (-0.50 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.512 ( 10.178 1.142 -4.318) 11.115 1.525 ( 15.194 -1.339 -9.019) 17.720 1.592 ( -1.937 3.392 0.688) 3.966 1.843 ( -7.803 -9.289 1.355) 12.207 1.937 ( 4.018 4.215 -0.793) 5.877 1.984 ( 1.078 -0.647 -0.799) 1.489 2.060 ( 0.337 1.446 -0.476) 1.560 2.135 ( 5.718 -8.419 0.631) 10.197 2.362 ( 1.454 4.304 -3.980) 6.040 2.435 ( -4.140 5.784 -0.863) 7.165 2.652 ( 8.132 -4.439 2.049) 9.489 2.715 ( -3.446 -3.496 0.927) 4.996 2.792 ( 3.964 -1.741 -1.843) 4.705 2.919 ( 2.202 -1.340 2.086) 3.315 3.145 ( 3.213 2.787 4.341) 6.077 3.268 ( -2.170 11.217 0.004) 11.425 3.475 ( 13.686 0.346 0.134) 13.691 3.682 ( -1.875 -2.235 1.335) 3.208 3.826 ( 10.568 -13.731 -0.303) 17.330 4.170 ( 9.513 2.003 1.003) 9.774 4.308 ( -14.443 1.533 -0.166) 14.525 4.456 ( 7.066 -4.079 1.983) 8.397 4.660 ( -11.370 0.451 -0.797) 11.407 4.754 ( 2.154 -0.182 0.942) 2.358 5.124 ( 3.505 -0.252 -0.283) 3.526 5.577 ( -3.186 9.490 1.181) 10.080 6.416 ( -17.703 -1.645 0.531) 17.787 6.516 ( -18.849 1.524 2.522) 19.078 7.011 ( 7.840 -9.557 9.283) 15.459 7.399 ( -4.656 -0.652 -1.559) 4.953 8.522 ( 13.387 -0.763 -0.132) 13.410 8.613 ( 2.135 1.997 3.176) 4.316 9.098 ( -7.442 -2.197 -0.292) 7.765 9.194 ( 1.463 1.039 0.334) 1.825 9.346 ( 6.407 6.099 -0.051) 8.846 9.506 ( -10.051 7.807 0.148) 12.727 10.031 ( -6.403 -6.266 -1.750) 9.128 10.266 ( -5.882 1.666 1.615) 6.323 11.405 ( 1.118 -0.830 0.817) 1.614 11.478 ( 3.671 -1.093 2.520) 4.585 11.523 ( 3.380 0.161 -0.207) 3.390 11.762 ( -1.552 8.356 0.528) 8.516 12.016 ( -3.954 -2.426 -0.319) 4.650 12.212 ( 1.771 1.221 0.467) 2.201 12.245 ( -2.539 0.155 0.019) 2.544 12.311 ( 1.700 -4.240 -0.412) 4.587 12.350 ( 1.073 1.668 -0.588) 2.068 12.614 ( -4.160 5.043 -0.081) 6.538 12.663 ( -2.891 -2.140 0.014) 3.597 12.731 ( 2.151 3.627 -0.118) 4.218 12.779 ( -1.457 0.347 1.157) 1.893 12.821 ( -2.687 0.776 0.516) 2.844 12.947 ( 0.877 -3.547 0.315) 3.667 12.988 ( 0.641 -0.907 -0.755) 1.343 ======================= Grid point 4 (5/84) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.562 ( 8.779 -0.587 -0.000) 8.799 1.628 ( 4.644 2.148 -0.000) 5.117 1.842 ( 10.541 5.909 -0.000) 12.084 1.861 ( -8.555 6.797 0.000) 10.926 1.912 ( 1.068 -0.651 -0.000) 1.251 2.023 ( 0.779 1.113 0.000) 1.359 2.062 ( -8.532 -9.583 -0.000) 12.830 2.078 ( 1.756 -0.040 -0.000) 1.756 2.262 ( 11.398 -3.537 -0.000) 11.934 2.533 ( 6.906 10.735 0.000) 12.765 2.702 ( -7.150 3.033 0.000) 7.766 2.782 ( -2.879 -8.450 -0.000) 8.927 2.819 ( 0.936 -3.393 -0.000) 3.520 2.914 ( 1.463 3.104 0.000) 3.431 3.101 ( 4.400 -0.902 -0.000) 4.491 3.270 ( 6.486 -5.492 -0.000) 8.499 3.548 ( -9.227 2.591 0.000) 9.583 3.595 ( -11.148 -2.195 0.000) 11.362 4.185 ( -0.858 5.556 0.000) 5.622 4.219 ( -1.621 -2.184 -0.000) 2.719 4.278 ( 3.641 10.359 0.000) 10.980 4.389 ( -4.008 -0.116 0.000) 4.010 4.865 ( 16.937 -2.799 -0.000) 17.167 4.895 ( 13.760 -3.771 -0.000) 14.267 5.206 ( 6.835 3.950 -0.000) 7.894 5.354 ( 2.296 -8.602 -0.000) 8.903 6.035 ( -22.439 0.438 0.000) 22.443 6.079 ( -22.389 -4.481 0.000) 22.833 7.315 ( 2.159 1.577 -0.000) 2.674 7.364 ( -1.284 0.553 0.000) 1.399 8.700 ( 4.795 1.275 -0.000) 4.961 8.716 ( 8.839 -3.380 -0.000) 9.463 8.991 ( -9.179 4.692 0.000) 10.309 9.148 ( -10.617 -7.691 0.000) 13.110 9.239 ( 1.379 -6.972 -0.000) 7.107 9.261 ( 4.262 0.109 -0.000) 4.264 10.025 ( -3.581 4.640 0.000) 5.861 10.134 ( -5.629 -2.321 0.000) 6.089 11.460 ( 0.376 1.376 0.000) 1.426 11.490 ( -2.686 -0.856 0.000) 2.819 11.616 ( 5.835 0.599 -0.000) 5.866 11.653 ( 5.110 -6.294 -0.000) 8.107 11.966 ( -6.656 3.518 0.000) 7.529 12.057 ( -7.495 -5.250 0.000) 9.151 12.255 ( 0.614 -0.711 -0.000) 0.939 12.255 ( -1.103 -2.549 -0.000) 2.777 12.467 ( 1.810 3.721 0.000) 4.137 12.474 ( -0.881 -2.084 -0.000) 2.262 12.665 ( 0.321 1.586 0.000) 1.618 12.719 ( 2.195 -2.648 -0.000) 3.440 12.757 ( -0.865 -1.244 -0.000) 1.515 12.769 ( -3.481 0.865 0.000) 3.587 13.003 ( 0.904 1.246 0.000) 1.539 13.058 ( 1.804 1.671 0.000) 2.459 ======================= Grid point 5 (6/84) ======================= q-point: ( 0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.547 ( -0.144 0.000 -0.627) 0.644 1.547 ( 0.144 -0.000 0.627) 0.644 1.956 ( 2.667 0.000 -1.055) 2.868 1.956 ( -2.666 -0.000 1.055) 2.867 2.004 ( -1.466 -0.000 -0.122) 1.471 2.004 ( 1.466 0.000 0.122) 1.472 2.133 ( -6.328 -0.000 1.623) 6.533 2.133 ( 6.328 0.000 -1.623) 6.533 2.348 ( -7.166 -0.000 -2.185) 7.492 2.348 ( 7.166 0.000 2.185) 7.492 2.746 ( -1.010 -0.000 -0.678) 1.216 2.746 ( 1.010 0.000 0.678) 1.216 3.090 ( -7.796 -0.000 -2.278) 8.123 3.090 ( 7.796 0.000 2.278) 8.122 3.245 ( -9.633 -0.000 0.843) 9.670 3.245 ( 9.634 0.000 -0.844) 9.671 3.366 ( -4.684 -0.000 -2.074) 5.123 3.366 ( 4.685 0.000 2.074) 5.123 3.895 ( 3.179 0.000 -5.437) 6.298 3.895 ( -3.179 -0.000 5.437) 6.298 4.208 ( -9.988 -0.000 -2.162) 10.219 4.208 ( 9.988 0.000 2.162) 10.219 5.216 ( -3.777 -0.000 0.660) 3.834 5.216 ( 3.778 0.000 -0.660) 3.835 5.525 ( -26.751 -0.000 -0.383) 26.754 5.525 ( 26.752 0.000 0.383) 26.754 5.790 ( -17.032 -0.000 0.444) 17.038 5.790 ( 17.032 0.000 -0.444) 17.038 7.221 ( -5.297 0.000 -6.110) 8.086 7.221 ( 5.297 -0.000 6.110) 8.086 8.742 ( -3.764 -0.000 -0.143) 3.767 8.742 ( 3.764 0.000 0.143) 3.767 9.148 ( -12.447 -0.000 0.085) 12.448 9.148 ( 12.447 0.000 -0.085) 12.448 9.380 ( -6.108 -0.000 -1.190) 6.223 9.380 ( 6.108 0.000 1.190) 6.223 9.990 ( -7.523 -0.000 1.789) 7.733 9.990 ( 7.524 0.000 -1.789) 7.733 11.484 ( -2.767 0.000 -2.367) 3.641 11.484 ( 2.768 -0.000 2.367) 3.642 11.730 ( -7.776 -0.000 -0.589) 7.799 11.730 ( 7.776 0.000 0.589) 7.799 12.014 ( -7.638 -0.000 0.808) 7.681 12.014 ( 7.638 0.000 -0.808) 7.681 12.368 ( -1.879 -0.000 -0.786) 2.037 12.368 ( 1.879 0.000 0.786) 2.037 12.501 ( -0.995 -0.000 -0.556) 1.140 12.501 ( 0.995 0.000 0.556) 1.140 12.561 ( 2.728 0.000 -2.001) 3.383 12.561 ( -2.728 -0.000 2.001) 3.383 12.813 ( -0.050 0.000 -0.294) 0.299 12.813 ( 0.051 -0.000 0.294) 0.298 12.978 ( -1.554 -0.000 -0.462) 1.621 12.978 ( 1.554 0.000 0.462) 1.621 ======================= Grid point 11 (7/84) ======================= q-point: (-0.23 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.599 ( -0.000 -17.096 -16.154) 23.521 0.604 ( -0.000 -20.243 -13.669) 24.426 1.172 ( -0.000 -32.584 -20.420) 38.454 1.855 ( 0.000 6.667 6.046) 9.000 1.925 ( -0.000 -0.185 0.414) 0.454 2.001 ( 0.000 3.084 -0.539) 3.131 2.039 ( 0.000 10.283 5.269) 11.554 2.100 ( 0.000 3.317 -3.616) 4.907 2.277 ( -0.000 -4.860 3.564) 6.027 2.393 ( -0.000 -9.040 3.218) 9.596 2.418 ( -0.000 -12.248 3.504) 12.740 2.491 ( -0.000 -8.711 0.734) 8.742 2.732 ( 0.000 9.757 -3.645) 10.416 2.745 ( 0.000 2.853 -0.156) 2.857 2.792 ( 0.000 4.913 -1.624) 5.175 3.001 ( 0.000 8.262 -0.426) 8.273 3.172 ( 0.000 2.761 3.586) 4.526 3.595 ( -0.000 -17.428 1.806) 17.522 3.655 ( -0.000 -10.603 -1.937) 10.779 3.878 ( 0.000 22.779 1.130) 22.807 4.707 ( 0.000 7.345 0.237) 7.349 4.820 ( 0.000 11.810 -0.892) 11.843 4.877 ( -0.000 -15.631 -0.023) 15.631 5.066 ( -0.000 -5.938 -1.290) 6.077 5.186 ( -0.000 -0.941 -0.736) 1.195 5.765 ( 0.000 15.956 2.699) 16.182 6.850 ( -0.000 -10.306 2.203) 10.538 6.915 ( -0.000 -5.703 10.683) 12.110 7.457 ( -0.000 -7.271 1.986) 7.537 7.803 ( -0.000 -1.578 0.910) 1.822 7.949 ( 0.000 1.929 -0.566) 2.010 8.552 ( 0.000 15.722 4.847) 16.452 8.995 ( -0.000 -6.170 1.187) 6.283 9.155 ( 0.000 1.975 -0.696) 2.094 9.391 ( -0.000 -4.375 -0.650) 4.423 9.822 ( 0.000 6.315 0.156) 6.317 10.273 ( -0.000 -3.803 -1.351) 4.036 10.396 ( 0.000 1.246 0.298) 1.281 11.368 ( -0.000 -0.325 -0.040) 0.328 11.396 ( 0.000 0.509 1.537) 1.619 11.510 ( -0.000 -2.039 3.876) 4.379 11.945 ( -0.000 -5.118 -1.973) 5.485 11.998 ( 0.000 8.658 2.327) 8.965 12.128 ( 0.000 0.309 0.009) 0.309 12.223 ( -0.000 -1.536 -0.825) 1.744 12.246 ( -0.000 -0.477 -0.095) 0.487 12.387 ( -0.000 -9.424 0.434) 9.434 12.620 ( 0.000 1.758 -1.229) 2.145 12.658 ( 0.000 1.991 1.756) 2.654 12.795 ( -0.000 -2.798 1.068) 2.995 12.832 ( 0.000 6.901 -1.575) 7.078 12.958 ( -0.000 -1.408 -0.369) 1.456 12.998 ( 0.000 0.114 -0.267) 0.290 13.049 ( 0.000 1.461 1.563) 2.140 ======================= Grid point 12 (8/84) ======================= q-point: ( 0.28 -0.03 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.065 ( 8.012 19.620 6.293) 22.107 1.169 ( 10.024 15.806 6.938) 19.961 1.675 ( -1.026 -8.379 -6.191) 10.469 1.734 ( -2.889 -9.705 -9.672) 14.003 1.838 ( 13.726 17.484 6.761) 23.233 1.969 ( 0.553 1.846 0.340) 1.957 1.990 ( 0.876 -1.082 0.548) 1.497 2.091 ( 3.418 -3.597 5.732) 7.581 2.428 ( -5.856 6.892 -1.524) 9.172 2.497 ( 6.221 6.304 -2.287) 9.147 2.545 ( -5.702 -1.620 -0.161) 5.930 2.604 ( 14.382 -14.899 3.942) 21.080 2.708 ( 5.486 1.796 0.154) 5.774 2.770 ( 4.450 -0.319 -1.169) 4.612 2.884 ( 2.938 11.902 -1.442) 12.343 2.936 ( 4.167 1.395 0.159) 4.397 3.101 ( -1.433 -0.305 -1.823) 2.339 3.389 ( 0.457 -22.079 -0.629) 22.092 3.883 ( 3.002 5.242 1.471) 6.217 3.910 ( 1.176 10.620 -1.641) 10.811 4.539 ( -3.420 -10.428 1.341) 11.056 4.542 ( -3.651 -3.909 -1.109) 5.463 5.100 ( -6.527 4.685 0.153) 8.036 5.105 ( -7.069 2.805 0.387) 7.615 5.180 ( -0.658 9.829 -0.161) 9.853 5.432 ( -1.237 -15.660 -0.192) 15.710 6.945 ( -3.779 1.866 -1.890) 4.619 6.961 ( -1.690 -2.400 -1.868) 3.480 7.445 ( -14.859 11.869 -0.970) 19.042 7.688 ( -14.182 -9.153 -0.424) 16.885 8.083 ( 14.195 6.808 -0.220) 15.744 8.330 ( 11.001 -16.320 -1.952) 19.778 9.098 ( 0.729 2.292 -0.521) 2.461 9.110 ( 0.117 -1.781 0.797) 1.955 9.471 ( -3.943 7.501 0.631) 8.498 9.644 ( -4.124 -7.629 -0.296) 8.677 10.311 ( -2.586 3.100 0.367) 4.054 10.362 ( -1.027 -1.746 -0.185) 2.034 11.371 ( 0.950 -0.496 -0.186) 1.088 11.393 ( 1.415 -1.488 -0.745) 2.185 11.572 ( -1.621 5.602 -0.373) 5.844 11.765 ( -3.539 -10.457 -1.225) 11.107 12.076 ( 1.776 5.190 0.467) 5.505 12.132 ( 1.441 -1.032 0.131) 1.777 12.262 ( 0.849 1.030 0.272) 1.362 12.271 ( 1.127 0.046 0.034) 1.129 12.543 ( -2.056 7.655 -1.269) 8.027 12.600 ( -0.079 -1.154 0.303) 1.195 12.611 ( -0.174 -2.687 -0.486) 2.736 12.673 ( -1.338 -5.993 1.729) 6.380 12.837 ( -1.095 2.843 0.500) 3.088 12.958 ( -1.819 -2.696 -1.383) 3.534 12.982 ( -0.823 1.162 0.072) 1.426 12.995 ( -0.440 -1.189 0.072) 1.270 ======================= Grid point 13 (9/84) ======================= q-point: (-0.23 -0.03 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.986 ( 18.806 0.000 -11.885) 22.247 1.016 ( 19.873 0.000 -10.742) 22.591 1.674 ( 20.670 0.000 -4.888) 21.240 1.871 ( -9.219 -0.000 0.613) 9.239 1.897 ( -2.068 -0.000 1.550) 2.585 1.934 ( -4.224 -0.000 1.003) 4.342 1.947 ( 0.957 0.000 -0.436) 1.052 2.064 ( 0.238 0.000 -0.204) 0.314 2.359 ( 4.317 0.000 2.326) 4.904 2.366 ( 3.969 0.000 -3.478) 5.278 2.600 ( 8.862 0.000 -0.509) 8.876 2.681 ( -5.192 -0.000 0.672) 5.235 2.742 ( -1.928 -0.000 0.564) 2.009 2.836 ( 23.289 0.000 4.063) 23.641 3.085 ( -2.034 -0.000 1.153) 2.338 3.234 ( 5.394 0.000 1.475) 5.592 3.450 ( -1.078 -0.000 0.668) 1.268 3.516 ( 5.234 0.000 0.238) 5.239 3.595 ( 26.807 0.000 -0.008) 26.807 3.992 ( -5.910 -0.000 -1.081) 6.008 4.503 ( -8.502 -0.000 2.482) 8.857 4.647 ( -16.187 -0.000 -1.699) 16.276 4.736 ( -1.475 -0.000 0.377) 1.522 4.932 ( -10.797 -0.000 -0.185) 10.799 5.031 ( 4.266 0.000 -0.333) 4.279 5.832 ( -5.746 -0.000 3.423) 6.688 6.615 ( -6.207 -0.000 0.473) 6.225 6.937 ( -16.598 -0.000 3.251) 16.913 6.989 ( 6.562 -0.000 11.381) 13.137 7.506 ( -13.387 -0.000 -2.695) 13.655 8.222 ( 14.684 0.000 -0.078) 14.684 8.713 ( -1.119 -0.000 4.087) 4.238 9.180 ( 0.725 0.000 -0.178) 0.746 9.209 ( -2.927 -0.000 0.144) 2.930 9.224 ( 8.878 0.000 0.198) 8.881 9.772 ( -6.718 -0.000 0.548) 6.741 10.054 ( -7.654 -0.000 -2.241) 7.976 10.389 ( -2.153 -0.000 1.001) 2.374 11.389 ( 1.402 0.000 0.293) 1.432 11.464 ( 2.825 0.000 0.651) 2.899 11.492 ( 0.724 -0.000 4.228) 4.289 11.955 ( -5.558 -0.000 1.388) 5.729 11.972 ( 2.841 0.000 -1.616) 3.269 12.180 ( 2.369 0.000 0.555) 2.433 12.210 ( -0.582 0.000 -0.568) 0.813 12.250 ( 0.821 0.000 -0.922) 1.234 12.325 ( 2.185 0.000 -0.362) 2.214 12.676 ( -2.487 -0.000 0.131) 2.490 12.719 ( 3.971 0.000 -0.707) 4.033 12.765 ( -1.746 -0.000 3.042) 3.508 12.880 ( -5.119 -0.000 0.892) 5.197 12.890 ( -1.696 0.000 -1.259) 2.113 12.914 ( -0.796 -0.000 0.033) 0.797 12.989 ( -2.824 -0.000 0.487) 2.865 ======================= Grid point 14 (10/84) ======================= q-point: ( 0.28 -0.03 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.491 ( 1.821 3.044 1.719) 3.942 1.557 ( 4.616 0.662 -2.130) 5.127 1.742 ( 8.256 -2.388 -7.968) 11.720 1.797 ( 10.477 9.743 -1.098) 14.349 2.011 ( -1.380 -1.987 0.734) 2.528 2.020 ( 0.353 -1.618 0.094) 1.658 2.035 ( -5.275 -5.316 -0.238) 7.493 2.127 ( -1.063 0.331 6.379) 6.476 2.271 ( -6.048 5.669 2.245) 8.589 2.515 ( 4.356 1.526 -6.660) 8.103 2.664 ( 4.765 -6.186 2.311) 8.143 2.737 ( -1.554 -0.074 0.515) 1.639 2.843 ( 0.702 -1.440 0.690) 1.744 2.982 ( 2.335 -1.195 -1.690) 3.121 3.029 ( 3.106 1.641 2.054) 4.069 3.060 ( 1.895 5.854 -0.316) 6.162 3.555 ( 9.008 -8.277 0.346) 12.238 3.659 ( 5.357 2.751 0.854) 6.083 4.093 ( 14.246 -11.927 -0.023) 18.580 4.165 ( 10.621 -1.193 0.153) 10.689 4.254 ( -6.831 2.425 0.434) 7.262 4.364 ( -1.638 7.215 -0.193) 7.401 4.731 ( -4.318 -2.179 0.437) 4.857 4.773 ( -7.178 -2.319 -0.238) 7.547 5.172 ( 1.529 -5.842 -0.239) 6.044 5.352 ( -1.661 11.774 0.224) 11.893 6.437 ( -19.592 -2.059 0.397) 19.704 6.468 ( -19.872 0.518 0.522) 19.885 7.190 ( 3.562 -15.674 1.427) 16.137 7.358 ( -1.042 4.443 0.658) 4.611 8.542 ( 6.434 -0.423 1.078) 6.537 8.551 ( 9.328 -1.793 0.246) 9.502 9.135 ( 0.158 -0.102 0.078) 0.204 9.219 ( -8.401 -5.438 -0.174) 10.009 9.226 ( 4.631 6.053 -0.689) 7.652 9.341 ( -10.170 8.419 0.229) 13.205 10.162 ( -5.572 -4.811 -0.709) 7.396 10.206 ( -5.920 2.549 0.748) 6.489 11.455 ( 1.994 -4.789 -0.135) 5.189 11.485 ( 1.022 -2.817 0.793) 3.099 11.519 ( 5.225 0.758 -0.203) 5.284 11.580 ( -2.349 8.029 0.482) 8.379 12.081 ( -4.490 -3.960 -0.009) 5.987 12.162 ( -3.017 3.625 -0.030) 4.717 12.249 ( -1.577 -0.971 0.132) 1.857 12.288 ( -0.245 2.646 -0.102) 2.659 12.419 ( -0.099 -4.683 0.554) 4.717 12.538 ( -2.758 4.031 -0.672) 4.931 12.661 ( 1.011 0.853 -0.141) 1.330 12.669 ( 1.747 2.196 0.069) 2.807 12.793 ( -2.877 -0.209 0.803) 2.994 12.809 ( -1.816 -1.621 -0.417) 2.469 12.993 ( 0.826 -1.296 0.263) 1.559 13.012 ( 1.970 -0.557 -0.371) 2.081 ======================= Grid point 15 (11/84) ======================= q-point: (-0.23 -0.03 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.562 ( 0.114 -0.014 0.398) 0.414 1.672 ( 11.227 -3.708 -3.199) 12.248 1.716 ( -5.538 6.605 0.784) 8.655 1.760 ( 14.698 3.204 -2.022) 15.178 1.955 ( 1.175 -1.502 -1.654) 2.525 2.001 ( 1.115 0.551 0.249) 1.269 2.069 ( 0.724 -0.201 0.533) 0.922 2.220 ( -6.561 -4.511 1.274) 8.064 2.312 ( 6.362 3.027 -0.470) 7.061 2.443 ( 8.702 -5.360 -3.036) 10.662 2.608 ( -7.368 5.904 -0.441) 9.452 2.782 ( 1.975 6.019 0.002) 6.335 2.918 ( 8.144 -4.790 2.220) 9.705 2.973 ( 3.375 -5.393 -1.504) 6.538 3.150 ( -5.010 -6.500 1.453) 8.334 3.329 ( 4.138 -2.485 1.745) 5.133 3.505 ( -9.512 0.662 1.829) 9.708 3.588 ( -8.870 3.269 -1.449) 9.564 3.941 ( 2.837 15.324 -2.293) 15.752 4.146 ( -2.176 4.684 2.482) 5.730 4.175 ( -3.376 3.536 1.526) 5.121 4.403 ( -12.359 -0.519 -1.159) 12.424 4.911 ( 25.496 -3.030 1.577) 25.723 4.984 ( 16.840 -4.358 -0.029) 17.395 5.201 ( 5.506 -1.121 -0.287) 5.626 5.533 ( -0.730 -8.625 -0.212) 8.658 6.022 ( -22.217 0.962 0.180) 22.239 6.161 ( -21.682 -3.883 1.223) 22.061 7.254 ( 4.220 2.140 4.120) 6.274 7.294 ( -3.614 5.324 -1.741) 6.666 8.687 ( 2.254 -0.650 0.918) 2.519 8.744 ( 8.264 0.274 -0.312) 8.275 8.973 ( -3.356 -1.542 0.131) 3.696 9.272 ( 5.103 -1.329 0.753) 5.327 9.299 ( -11.336 -7.748 0.120) 13.731 9.400 ( -0.686 -6.525 -0.648) 6.593 9.926 ( -0.786 5.652 -1.048) 5.801 10.162 ( -7.455 -1.616 1.256) 7.731 11.455 ( 2.134 -0.903 0.997) 2.523 11.500 ( -2.510 0.025 -0.948) 2.683 11.611 ( 5.463 -0.344 0.833) 5.537 11.791 ( 2.680 -6.893 -0.085) 7.396 11.911 ( -5.036 2.059 -0.037) 5.441 12.137 ( -7.040 -2.953 0.313) 7.640 12.288 ( 3.244 -2.405 0.700) 4.098 12.336 ( -0.038 -4.191 -0.621) 4.237 12.382 ( 4.137 3.392 -0.028) 5.350 12.532 ( -4.077 -3.736 -0.169) 5.532 12.615 ( -1.274 4.420 -0.455) 4.622 12.732 ( -4.254 2.509 0.928) 5.026 12.776 ( 1.210 -3.544 0.744) 3.818 12.798 ( -0.411 -2.716 -0.182) 2.753 12.978 ( 1.442 2.318 -0.504) 2.776 12.994 ( 1.228 3.413 -0.107) 3.629 ======================= Grid point 16 (12/84) ======================= q-point: ( 0.28 -0.03 -0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.589 ( 1.507 -4.904 0.180) 5.134 1.595 ( -0.020 -3.870 -0.103) 3.871 1.920 ( -10.087 5.736 1.043) 11.650 1.946 ( -4.054 0.357 0.689) 4.127 1.968 ( -1.115 1.713 0.388) 2.080 2.004 ( 3.798 1.445 -1.904) 4.488 2.056 ( 4.990 5.262 0.522) 7.270 2.086 ( -0.758 0.663 -0.841) 1.312 2.407 ( 10.099 -6.571 1.645) 12.160 2.464 ( -6.842 -6.223 -0.789) 9.282 2.654 ( -10.097 4.027 2.301) 11.111 2.775 ( 3.678 1.380 -3.439) 5.221 2.939 ( 6.389 7.628 3.700) 10.616 3.061 ( -5.336 8.222 -2.282) 10.064 3.221 ( -11.693 -1.454 -0.227) 11.785 3.251 ( 12.333 -1.241 -1.763) 12.520 3.376 ( 8.731 -1.719 2.351) 9.204 3.448 ( -5.102 -1.120 -1.250) 5.371 3.958 ( -0.883 -13.599 3.034) 13.962 4.090 ( 1.885 -9.441 -2.711) 10.001 4.187 ( 9.317 -2.184 1.802) 9.738 4.261 ( -8.551 -2.134 -1.446) 8.931 5.147 ( 1.178 5.410 0.207) 5.540 5.165 ( 1.502 6.345 -0.498) 6.539 5.488 ( 16.460 2.549 0.377) 16.661 5.504 ( -20.528 2.326 -0.290) 20.661 5.768 ( 14.252 3.012 -0.084) 14.567 5.771 ( -10.509 1.817 -0.192) 10.667 7.199 ( 6.174 -7.334 2.977) 10.038 7.326 ( -2.770 -0.950 -2.559) 3.889 8.744 ( 5.074 -0.920 0.238) 5.162 8.753 ( -4.342 -1.317 -0.173) 4.541 9.073 ( -10.731 6.617 0.138) 12.608 9.079 ( 11.048 6.145 -0.138) 12.643 9.334 ( 5.044 3.436 0.923) 6.172 9.379 ( -5.154 2.674 -1.018) 5.895 9.976 ( -5.388 -1.597 1.061) 5.719 10.027 ( 5.745 -0.837 -1.140) 5.916 11.444 ( 2.697 -0.177 1.353) 3.023 11.501 ( -2.593 1.713 -1.143) 3.312 11.717 ( 7.757 0.550 0.404) 7.787 11.733 ( -6.741 0.679 -0.315) 6.782 11.965 ( -7.728 3.058 0.387) 8.320 11.984 ( 8.060 3.708 -0.467) 8.884 12.312 ( 2.242 4.415 0.627) 4.991 12.347 ( -2.486 4.695 -0.917) 5.391 12.455 ( 3.900 0.464 0.206) 3.933 12.464 ( -3.975 -0.866 -0.139) 4.070 12.624 ( -2.218 -4.534 0.744) 5.102 12.657 ( 2.889 -3.449 -0.620) 4.542 12.784 ( 0.737 2.334 0.097) 2.449 12.798 ( -0.600 2.173 -0.647) 2.345 12.987 ( 0.456 -1.952 0.901) 2.198 13.018 ( -0.845 -2.983 -0.491) 3.139 ======================= Grid point 17 (13/84) ======================= q-point: (-0.23 -0.03 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.558 ( -5.085 1.471 -1.127) 5.412 1.685 ( -8.236 -4.742 1.590) 9.636 1.858 ( 5.663 7.610 0.804) 9.520 1.898 ( -3.055 2.493 0.908) 4.046 1.954 ( -4.208 -3.928 0.308) 5.765 1.993 ( 5.978 -4.748 -0.794) 7.675 2.036 ( 2.069 -2.310 0.652) 3.169 2.060 ( -1.205 -1.070 1.355) 2.106 2.291 ( -7.730 1.650 -5.742) 9.770 2.592 ( -4.752 -0.710 6.678) 8.226 2.680 ( 4.605 2.457 -0.518) 5.245 2.743 ( -1.466 -3.929 -0.319) 4.205 2.813 ( 2.519 1.466 -2.216) 3.661 2.976 ( 1.791 -5.279 1.819) 5.864 3.132 ( -7.630 2.268 -0.931) 8.014 3.158 ( -7.657 -0.068 -1.279) 7.763 3.522 ( 10.049 4.427 0.004) 10.981 3.600 ( 8.992 -2.009 -0.365) 9.221 4.147 ( 0.283 4.355 -0.766) 4.431 4.180 ( 1.759 4.284 -0.670) 4.679 4.304 ( -2.178 9.595 0.607) 9.858 4.427 ( 3.140 -3.553 0.749) 4.801 4.847 ( -16.333 0.648 0.045) 16.346 4.873 ( -14.912 -2.988 -0.948) 15.238 5.235 ( -6.308 2.658 0.487) 6.862 5.354 ( -3.462 -9.921 -0.048) 10.508 6.024 ( 22.497 1.251 -0.195) 22.532 6.062 ( 21.591 -2.467 -0.297) 21.734 7.267 ( -3.927 9.593 -0.871) 10.403 7.354 ( 0.012 -1.624 -0.237) 1.641 8.657 ( -6.402 2.278 -0.811) 6.843 8.731 ( -8.720 -1.956 0.209) 8.939 9.015 ( 8.984 4.923 0.423) 10.253 9.132 ( 10.977 -8.386 -0.277) 13.816 9.197 ( -2.825 -1.026 -1.083) 3.194 9.304 ( -2.626 -5.785 1.167) 6.459 10.067 ( 3.568 4.101 0.769) 5.490 10.089 ( 5.618 -1.468 -0.823) 5.864 11.446 ( 0.438 3.075 -0.299) 3.121 11.509 ( 2.353 -2.628 0.278) 3.538 11.585 ( -6.337 1.449 -0.615) 6.529 11.662 ( -6.667 -5.236 0.258) 8.481 11.965 ( 6.460 3.745 -0.008) 7.467 12.047 ( 7.759 -4.621 -0.164) 9.032 12.236 ( 0.047 -0.180 -0.308) 0.360 12.278 ( 0.707 -3.382 0.409) 3.480 12.438 ( -1.577 2.671 -0.533) 3.147 12.507 ( 0.778 -1.326 0.575) 1.642 12.678 ( -0.850 1.574 0.280) 1.810 12.701 ( -1.036 -2.171 -0.272) 2.421 12.741 ( 2.038 1.113 -0.524) 2.381 12.780 ( 1.250 -0.876 0.459) 1.594 13.012 ( -0.960 1.354 -0.827) 1.854 13.051 ( -1.723 1.241 0.809) 2.272 ======================= Grid point 18 (14/84) ======================= q-point: ( 0.28 -0.03 -0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.369 ( -20.256 -0.000 6.041) 21.137 1.392 ( -18.745 -0.000 7.163) 20.067 1.707 ( 7.439 0.000 -0.483) 7.454 1.732 ( 7.044 0.000 -2.944) 7.634 1.938 ( -1.826 -0.000 1.174) 2.171 1.971 ( -1.244 -0.000 0.330) 1.287 2.008 ( -10.765 -0.000 1.815) 10.917 2.067 ( -0.167 -0.000 0.488) 0.516 2.450 ( -5.513 -0.000 3.836) 6.716 2.452 ( -4.741 -0.000 -0.170) 4.744 2.550 ( 7.936 0.000 -0.492) 7.951 2.684 ( 3.042 0.000 -1.041) 3.215 2.784 ( -9.435 -0.000 -0.516) 9.449 2.973 ( 1.071 0.000 -3.121) 3.299 3.252 ( -6.135 -0.000 -3.865) 7.251 3.409 ( 2.406 0.000 -0.495) 2.456 3.477 ( -20.483 -0.000 3.322) 20.751 3.629 ( -4.430 -0.000 -1.069) 4.557 3.688 ( 11.597 0.000 -0.192) 11.598 4.300 ( -30.378 -0.000 0.639) 30.385 4.304 ( 14.332 0.000 -0.367) 14.336 4.317 ( 13.574 0.000 -2.123) 13.739 4.703 ( 11.340 0.000 0.063) 11.340 4.771 ( -6.655 -0.000 -0.702) 6.692 5.124 ( -5.100 -0.000 -0.222) 5.105 5.714 ( 6.053 0.000 -1.662) 6.277 6.397 ( 16.477 0.000 -0.063) 16.477 6.592 ( 19.047 0.000 -3.085) 19.295 7.120 ( -6.693 0.000 -8.806) 11.061 7.318 ( 6.221 0.000 3.265) 7.026 8.504 ( -14.233 -0.000 0.507) 14.242 8.694 ( 0.623 0.000 -2.474) 2.551 9.083 ( 6.584 0.000 -0.343) 6.593 9.210 ( -2.596 -0.000 -0.110) 2.598 9.413 ( -7.008 -0.000 -0.248) 7.013 9.611 ( 9.905 0.000 -0.445) 9.915 9.908 ( 6.405 0.000 1.934) 6.691 10.316 ( 5.542 0.000 -1.412) 5.719 11.423 ( -2.050 -0.000 -0.952) 2.260 11.508 ( -1.382 -0.000 -0.398) 1.438 11.532 ( -3.220 -0.000 -1.845) 3.711 11.868 ( 2.593 0.000 -0.331) 2.614 11.983 ( 2.734 0.000 0.415) 2.765 12.226 ( -3.185 -0.000 0.716) 3.265 12.236 ( -3.519 -0.000 -0.731) 3.594 12.245 ( 1.949 0.000 0.244) 1.964 12.372 ( -2.755 -0.000 0.704) 2.843 12.612 ( 4.038 0.000 0.147) 4.041 12.700 ( 4.548 0.000 -0.361) 4.562 12.777 ( 5.134 0.000 -1.420) 5.326 12.804 ( -3.648 -0.000 -0.761) 3.726 12.870 ( -0.253 -0.000 1.161) 1.188 12.888 ( 2.457 0.000 -1.825) 3.061 12.954 ( 0.037 -0.000 1.548) 1.548 ======================= Grid point 19 (15/84) ======================= q-point: (-0.23 -0.03 -0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.278 ( -13.083 -15.377 -3.423) 20.478 1.320 ( -6.774 -8.765 -4.271) 11.872 1.608 ( 3.959 5.703 2.718) 7.455 1.749 ( -3.381 8.070 8.301) 12.061 1.980 ( -0.736 -1.603 -0.218) 1.777 2.008 ( -1.194 1.013 -0.256) 1.587 2.098 ( -2.769 -4.663 -6.683) 8.606 2.156 ( -9.855 -8.122 -4.478) 13.533 2.283 ( 7.400 -7.773 -0.840) 10.765 2.408 ( 7.146 8.360 -0.150) 10.999 2.647 ( -6.067 -7.306 1.318) 9.587 2.797 ( -2.150 0.760 0.914) 2.457 2.830 ( -2.782 -5.302 1.276) 6.122 2.900 ( -8.338 14.535 -1.483) 16.822 2.992 ( -3.300 0.130 4.439) 5.533 3.005 ( -5.059 5.899 0.559) 7.791 3.202 ( -17.339 -10.940 -1.849) 20.585 3.490 ( -11.789 12.651 1.006) 17.321 3.952 ( -3.761 -9.684 1.222) 10.460 3.965 ( -5.981 -3.127 -0.820) 6.798 4.437 ( 7.181 2.976 0.921) 7.828 4.449 ( 5.614 9.678 -0.815) 11.218 4.923 ( 10.978 -2.361 -0.420) 11.237 4.932 ( 9.969 -3.315 -0.038) 10.506 5.165 ( 0.746 -9.348 0.105) 9.378 5.399 ( 2.012 14.441 0.149) 14.581 6.789 ( 13.085 -2.197 0.988) 13.305 6.832 ( 13.345 4.228 0.873) 14.026 7.252 ( 3.577 -9.981 1.744) 10.745 7.466 ( 7.626 8.087 0.635) 11.134 8.336 ( -11.847 -4.604 0.016) 12.710 8.505 ( -6.908 9.626 1.764) 11.979 9.115 ( -1.091 0.600 -0.209) 1.262 9.133 ( -2.535 2.292 -0.147) 3.421 9.361 ( 7.206 -7.017 -0.500) 10.070 9.528 ( 7.799 7.773 0.229) 11.013 10.238 ( 4.927 -4.525 -0.526) 6.710 10.324 ( 3.146 2.769 0.452) 4.216 11.402 ( -2.334 -1.011 0.102) 2.546 11.437 ( -3.192 1.885 0.381) 3.727 11.536 ( 1.809 -3.584 0.535) 4.050 11.681 ( 4.734 8.906 0.738) 10.113 12.109 ( -0.987 -4.682 -0.186) 4.788 12.163 ( -1.366 1.372 -0.108) 1.939 12.272 ( 0.148 -0.687 -0.119) 0.713 12.286 ( -0.203 0.938 -0.117) 0.967 12.485 ( 3.350 -7.461 0.852) 8.223 12.570 ( 3.063 6.427 -0.160) 7.122 12.625 ( -1.642 1.116 -0.378) 2.021 12.657 ( 0.060 3.431 -0.339) 3.449 12.810 ( 1.549 -2.422 -0.659) 2.949 12.906 ( 3.357 1.654 0.989) 3.871 12.974 ( -0.128 -1.761 0.056) 1.766 12.993 ( -0.417 0.824 0.070) 0.926 ======================= Grid point 20 (16/84) ======================= q-point: ( 0.28 -0.03 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.728 ( -12.722 13.332 12.249) 22.128 0.876 ( -16.525 13.962 9.914) 23.797 1.400 ( -22.576 24.553 15.165) 36.640 1.852 ( 0.662 -7.239 -4.431) 8.513 1.887 ( 5.778 -6.157 -3.303) 9.067 1.944 ( 0.261 0.509 0.179) 0.599 2.028 ( -0.248 -2.875 -0.425) 2.917 2.161 ( -0.799 -3.012 3.619) 4.776 2.278 ( 6.691 7.356 -1.100) 10.004 2.365 ( -8.225 2.476 -3.146) 9.148 2.466 ( -5.423 12.680 -2.913) 14.095 2.623 ( -9.328 7.268 -0.965) 11.864 2.706 ( 2.877 -2.786 -0.610) 4.051 2.789 ( -1.181 -0.189 -0.527) 1.307 2.905 ( -14.674 -13.771 1.701) 20.195 3.050 ( -5.361 -8.586 0.928) 10.164 3.139 ( 3.170 -2.262 -3.118) 4.989 3.606 ( 1.191 8.878 -0.508) 8.972 3.627 ( -0.751 12.558 -0.317) 12.584 3.900 ( -1.355 -14.379 -0.520) 14.452 4.670 ( 3.873 -7.498 -0.262) 8.443 4.737 ( 6.438 -2.457 0.077) 6.891 4.911 ( -1.066 5.050 0.526) 5.188 4.995 ( 6.978 6.426 1.157) 9.557 5.134 ( 4.679 1.286 0.564) 4.885 5.742 ( 2.288 -15.218 -2.459) 15.585 6.821 ( 3.191 9.615 -1.971) 10.320 6.944 ( -2.652 4.302 -9.706) 10.943 7.266 ( 14.486 5.037 -2.432) 15.528 7.784 ( 13.834 -2.010 0.664) 13.995 7.984 ( -13.615 3.472 -0.615) 14.065 8.613 ( -3.939 -11.235 -4.527) 12.737 9.050 ( -5.760 3.132 -0.671) 6.590 9.152 ( 0.183 -2.062 0.655) 2.171 9.354 ( 3.722 4.322 0.569) 5.733 9.786 ( 3.737 -6.732 -0.135) 7.701 10.235 ( 3.844 4.438 1.331) 6.021 10.394 ( 0.416 -1.391 -0.444) 1.519 11.373 ( -0.533 0.235 -0.064) 0.586 11.412 ( -1.708 -0.591 -1.295) 2.224 11.504 ( 0.514 1.695 -3.610) 4.021 11.938 ( 3.304 -4.829 -0.724) 5.895 11.979 ( -1.102 1.554 0.708) 2.032 12.142 ( -1.376 -0.185 -0.098) 1.392 12.235 ( -1.109 1.447 0.675) 1.944 12.273 ( -1.946 -0.270 0.055) 1.966 12.369 ( 1.665 9.287 -0.250) 9.439 12.633 ( -1.430 -2.176 0.881) 2.749 12.685 ( -1.911 -4.396 -2.256) 5.298 12.774 ( 1.887 3.476 -0.630) 4.005 12.815 ( 1.638 -7.292 1.705) 7.666 12.949 ( 0.814 1.388 0.390) 1.656 12.971 ( 2.605 0.320 0.132) 2.628 13.035 ( 1.412 -1.079 -1.409) 2.267 ======================= Grid point 21 (17/84) ======================= q-point: (-0.45 -0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.208 ( -0.000 -14.824 -14.997) 21.087 1.246 ( -0.000 -17.900 -14.607) 23.104 1.511 ( 0.000 14.368 8.370) 16.628 1.595 ( 0.000 16.549 10.299) 19.492 1.856 ( -0.000 -10.866 -8.121) 13.565 1.970 ( -0.000 -1.891 0.109) 1.894 1.976 ( 0.000 2.108 0.197) 2.117 2.048 ( 0.000 5.878 0.952) 5.955 2.324 ( -0.000 -9.782 7.089) 12.081 2.469 ( -0.000 -0.224 -1.212) 1.232 2.598 ( -0.000 -4.848 1.389) 5.043 2.644 ( 0.000 3.201 -4.499) 5.522 2.648 ( -0.000 -0.947 -0.055) 0.949 2.677 ( 0.000 4.383 -0.144) 4.385 2.824 ( -0.000 -15.769 2.583) 15.980 2.956 ( 0.000 1.633 -4.987) 5.248 3.041 ( -0.000 -2.284 5.367) 5.833 3.377 ( 0.000 24.427 1.436) 24.469 3.860 ( -0.000 -11.201 2.444) 11.465 3.891 ( -0.000 -7.178 -2.320) 7.544 4.547 ( 0.000 4.934 1.897) 5.286 4.611 ( 0.000 10.636 -2.345) 10.892 5.150 ( -0.000 -8.929 0.652) 8.953 5.180 ( -0.000 -8.348 0.453) 8.360 5.206 ( 0.000 1.116 -1.476) 1.850 5.438 ( 0.000 14.143 0.394) 14.149 6.908 ( -0.000 -7.495 3.535) 8.287 6.935 ( -0.000 -3.779 2.825) 4.718 7.682 ( -0.000 -19.544 0.708) 19.557 7.837 ( -0.000 -3.212 0.479) 3.248 7.905 ( 0.000 3.273 -0.322) 3.289 8.095 ( 0.000 20.686 4.035) 21.076 9.075 ( -0.000 -3.780 0.963) 3.901 9.134 ( 0.000 2.467 -1.464) 2.869 9.524 ( -0.000 -7.408 -0.923) 7.466 9.676 ( 0.000 7.955 0.541) 7.973 10.343 ( -0.000 -1.664 -0.432) 1.719 10.369 ( 0.000 1.097 0.122) 1.103 11.356 ( -0.000 -0.259 0.485) 0.550 11.359 ( 0.000 0.046 1.258) 1.259 11.583 ( -0.000 -8.941 0.308) 8.946 11.770 ( 0.000 9.973 1.879) 10.149 12.069 ( -0.000 -3.940 -0.754) 4.012 12.120 ( 0.000 1.180 -0.149) 1.190 12.258 ( -0.000 -0.459 -0.029) 0.460 12.261 ( -0.000 -0.369 -0.578) 0.685 12.536 ( -0.000 -6.691 1.448) 6.846 12.596 ( 0.000 1.891 0.312) 1.917 12.619 ( -0.000 -0.800 -0.815) 1.141 12.721 ( 0.000 7.252 -1.345) 7.376 12.857 ( -0.000 -4.396 -0.672) 4.447 12.935 ( 0.000 3.110 2.311) 3.875 13.000 ( 0.000 0.173 0.021) 0.174 13.005 ( 0.000 0.249 -0.596) 0.646 ======================= Grid point 22 (18/84) ======================= q-point: ( 0.05 -0.05 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.624 ( 15.259 17.460 0.000) 23.188 0.774 ( 16.783 18.112 0.000) 24.693 1.248 ( 28.711 27.872 0.000) 40.015 1.901 ( -6.917 -9.247 -0.000) 11.548 1.920 ( -0.800 0.199 0.000) 0.824 1.941 ( 0.462 1.388 0.000) 1.462 2.046 ( 0.006 -1.699 -0.000) 1.699 2.101 ( 0.111 -9.356 -0.000) 9.356 2.292 ( -8.596 7.979 0.000) 11.728 2.393 ( 7.821 2.992 -0.000) 8.374 2.492 ( 4.043 11.780 0.000) 12.454 2.632 ( 9.406 6.940 -0.000) 11.689 2.712 ( -2.095 -1.995 -0.000) 2.893 2.796 ( 0.519 0.026 -0.000) 0.519 2.888 ( 19.227 -15.367 -0.000) 24.614 3.043 ( 4.219 -8.703 -0.000) 9.672 3.167 ( -3.691 -1.977 0.000) 4.187 3.604 ( -2.195 5.940 0.000) 6.332 3.636 ( 2.429 16.738 0.000) 16.913 3.905 ( 0.994 -15.040 -0.000) 15.073 4.673 ( -3.842 -7.229 -0.000) 8.186 4.736 ( -6.075 -3.458 0.000) 6.991 4.906 ( 1.033 5.407 0.000) 5.505 4.983 ( -6.889 7.042 0.000) 9.851 5.129 ( -4.551 1.233 0.000) 4.715 5.765 ( -2.498 -16.663 -0.000) 16.849 6.840 ( -3.460 10.172 0.000) 10.744 7.035 ( 1.557 0.589 -0.000) 1.664 7.291 ( -13.858 4.981 0.000) 14.726 7.777 ( -14.070 -1.417 0.000) 14.141 7.989 ( 13.435 3.452 -0.000) 13.871 8.656 ( 3.701 -11.990 -0.000) 12.548 9.057 ( 5.414 2.795 -0.000) 6.093 9.146 ( -0.159 -2.324 -0.000) 2.329 9.348 ( -3.636 4.247 0.000) 5.591 9.787 ( -3.760 -6.826 -0.000) 7.793 10.222 ( -3.828 5.066 0.000) 6.350 10.398 ( -0.277 -1.492 -0.000) 1.517 11.373 ( 0.644 0.499 -0.000) 0.814 11.424 ( 1.484 -0.734 -0.000) 1.655 11.539 ( -0.782 0.034 0.000) 0.783 11.937 ( -0.660 0.985 0.000) 1.186 11.979 ( -1.735 -3.797 -0.000) 4.175 12.143 ( 1.462 -0.355 -0.000) 1.504 12.229 ( 1.247 1.566 0.000) 2.002 12.272 ( 1.866 -0.258 -0.000) 1.884 12.372 ( -1.830 9.688 0.000) 9.859 12.624 ( 1.710 -2.051 -0.000) 2.671 12.718 ( 2.983 -4.884 -0.000) 5.723 12.781 ( -2.322 2.569 0.000) 3.463 12.788 ( -2.394 -7.527 -0.000) 7.898 12.944 ( -0.824 1.767 0.000) 1.950 12.970 ( -2.489 0.150 0.000) 2.493 13.049 ( -1.556 -1.097 0.000) 1.904 ======================= Grid point 23 (19/84) ======================= q-point: (-0.45 -0.05 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 202 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.242 ( 13.169 -3.942 -14.341) 19.866 1.312 ( 10.198 -4.269 -9.331) 14.467 1.681 ( -5.837 6.629 2.867) 9.286 1.840 ( 4.372 7.425 1.284) 8.712 1.946 ( 4.945 -8.290 -3.309) 10.205 1.967 ( 1.728 -3.500 -1.314) 4.118 2.036 ( -1.120 -2.793 -0.837) 3.124 2.062 ( -2.436 -4.785 0.181) 5.373 2.306 ( 3.189 -2.622 -1.158) 4.288 2.475 ( 6.523 -0.351 0.379) 6.544 2.563 ( -1.359 4.763 0.626) 4.992 2.687 ( 6.222 -6.342 -2.099) 9.129 2.762 ( 0.412 -2.210 2.370) 3.267 2.831 ( 10.994 -4.908 3.655) 12.582 3.041 ( 5.279 -0.024 3.099) 6.121 3.116 ( 9.949 5.102 0.325) 11.185 3.287 ( 7.512 14.161 -1.572) 16.107 3.612 ( 6.940 3.223 2.284) 7.985 3.658 ( 5.875 -14.347 2.147) 15.651 3.934 ( 4.255 1.194 -0.710) 4.476 4.544 ( -9.117 5.273 0.055) 10.532 4.575 ( -9.351 -0.031 1.222) 9.430 4.827 ( -9.468 -5.375 0.083) 10.887 4.880 ( -8.123 -0.398 -1.141) 8.213 5.080 ( 0.158 -1.993 -0.228) 2.012 5.638 ( -2.881 10.719 2.658) 11.413 6.675 ( -8.892 -5.380 1.624) 10.519 6.802 ( -1.446 -3.748 8.747) 9.625 6.926 ( -8.758 -9.966 6.582) 14.810 7.546 ( -10.966 2.242 -1.230) 11.260 8.251 ( 14.543 -2.826 0.267) 14.818 8.574 ( 2.366 4.269 5.217) 7.144 9.158 ( 0.466 2.061 -0.565) 2.188 9.195 ( 7.992 2.132 0.246) 8.275 9.262 ( -6.457 -4.169 -0.393) 7.696 9.675 ( -7.272 7.194 0.229) 10.232 10.162 ( -6.520 -4.704 -1.801) 8.239 10.351 ( -2.888 1.423 1.160) 3.422 11.379 ( 1.485 -0.259 1.187) 1.919 11.437 ( 0.662 -3.169 2.966) 4.391 11.445 ( 3.978 0.339 0.993) 4.114 11.827 ( -4.298 7.917 1.278) 9.099 12.041 ( 0.981 -3.122 -1.336) 3.534 12.171 ( 1.938 -0.223 0.306) 1.975 12.265 ( 0.246 -0.898 -0.657) 1.139 12.304 ( 0.581 -0.567 -0.220) 0.841 12.337 ( -0.599 -4.910 -0.042) 4.946 12.666 ( -0.302 4.234 0.278) 4.254 12.689 ( 1.507 3.621 -0.698) 3.984 12.726 ( -2.853 -2.147 0.102) 3.572 12.792 ( -1.286 4.183 0.729) 4.436 12.892 ( -3.845 -0.587 1.328) 4.110 12.945 ( -0.623 -1.871 -0.321) 1.998 12.991 ( -0.866 -0.234 0.051) 0.899 ======================= Grid point 24 (20/84) ======================= q-point: ( 0.05 -0.05 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.406 ( 7.185 3.328 -0.000) 7.918 1.567 ( 16.409 11.804 -0.000) 20.213 1.582 ( -0.185 -1.175 -0.000) 1.189 1.901 ( 0.244 -0.775 -0.000) 0.812 1.979 ( 0.330 -1.274 -0.000) 1.316 2.007 ( 0.887 1.622 0.000) 1.849 2.045 ( 1.624 -0.739 -0.000) 1.784 2.117 ( -3.778 4.529 0.000) 5.898 2.253 ( -7.351 -9.523 -0.000) 12.030 2.371 ( 9.701 12.989 0.000) 16.212 2.742 ( 2.850 -0.676 -0.000) 2.929 2.818 ( -1.296 2.640 0.000) 2.941 2.860 ( -4.929 -9.883 -0.000) 11.044 2.886 ( 1.820 7.425 0.000) 7.644 3.060 ( 1.162 -6.740 -0.000) 6.840 3.143 ( 6.758 -6.234 -0.000) 9.194 3.555 ( 11.991 6.515 -0.000) 13.646 3.697 ( 2.539 -4.937 -0.000) 5.552 4.092 ( 10.770 11.754 0.000) 15.942 4.174 ( 13.141 0.892 -0.000) 13.171 4.285 ( -7.875 -0.724 0.000) 7.908 4.358 ( -0.376 -11.620 -0.000) 11.626 4.727 ( -6.349 3.100 0.000) 7.065 4.780 ( -3.486 1.040 0.000) 3.637 5.157 ( 0.277 6.532 0.000) 6.538 5.361 ( -1.761 -12.306 -0.000) 12.432 6.459 ( -20.628 0.783 0.000) 20.642 6.497 ( -20.422 -4.207 0.000) 20.851 7.271 ( 2.023 3.569 0.000) 4.102 7.390 ( -1.941 -3.714 -0.000) 4.190 8.539 ( 9.577 0.005 -0.000) 9.577 8.620 ( 3.971 -3.762 -0.000) 5.470 9.138 ( -1.712 3.900 0.000) 4.259 9.189 ( 3.209 -6.708 -0.000) 7.436 9.218 ( -4.062 3.103 0.000) 5.112 9.353 ( -10.175 -7.667 0.000) 12.741 10.123 ( -5.938 5.557 0.000) 8.132 10.246 ( -5.392 -3.374 0.000) 6.361 11.448 ( 1.603 3.406 0.000) 3.765 11.506 ( 2.843 -0.997 -0.000) 3.012 11.534 ( 1.816 -0.431 -0.000) 1.867 11.605 ( -2.441 -8.489 -0.000) 8.833 12.083 ( -4.184 4.279 0.000) 5.985 12.162 ( -2.450 -4.009 -0.000) 4.698 12.254 ( -0.929 0.845 0.000) 1.255 12.276 ( -0.917 -1.981 -0.000) 2.183 12.448 ( -0.508 6.188 0.000) 6.209 12.505 ( -2.559 -5.207 -0.000) 5.801 12.660 ( 0.310 -0.951 -0.000) 1.000 12.669 ( 2.715 -2.022 -0.000) 3.385 12.776 ( -1.220 0.575 0.000) 1.349 12.843 ( -3.924 -0.594 0.000) 3.969 12.984 ( 0.899 1.621 0.000) 1.853 13.018 ( 1.918 0.662 -0.000) 2.029 ======================= Grid point 25 (21/84) ======================= q-point: (-0.45 -0.05 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.579 ( -3.235 -0.000 2.144) 3.881 1.587 ( -3.936 -0.000 0.215) 3.942 1.797 ( 13.119 0.000 -4.615) 13.907 1.829 ( 12.511 0.000 -5.938) 13.849 1.994 ( 0.386 0.000 -0.024) 0.387 2.002 ( 1.079 0.000 -1.992) 2.265 2.078 ( 0.235 0.000 -0.129) 0.268 2.144 ( 4.693 0.000 2.710) 5.419 2.373 ( -8.195 -0.000 1.517) 8.334 2.489 ( -5.016 -0.000 -0.977) 5.110 2.662 ( 6.191 0.000 -4.561) 7.690 2.677 ( 6.372 0.000 -0.977) 6.446 2.928 ( 7.476 0.000 2.824) 7.992 3.002 ( 8.086 0.000 0.526) 8.104 3.218 ( 0.538 -0.000 4.496) 4.528 3.351 ( -3.007 -0.000 -0.539) 3.054 3.446 ( -11.046 -0.000 -0.075) 11.046 3.580 ( -9.552 -0.000 0.833) 9.589 3.827 ( 6.368 0.000 -4.772) 7.957 4.006 ( -9.202 -0.000 5.308) 10.623 4.104 ( -1.959 -0.000 2.149) 2.908 4.429 ( -11.963 -0.000 -1.302) 12.033 4.929 ( 26.211 0.000 0.380) 26.214 5.029 ( 21.342 0.000 0.643) 21.351 5.198 ( 3.397 0.000 0.948) 3.527 5.628 ( 0.363 0.000 0.232) 0.431 6.011 ( -23.197 -0.000 -0.376) 23.200 6.167 ( -19.782 -0.000 1.769) 19.861 7.090 ( 8.213 -0.000 9.310) 12.415 7.302 ( -3.573 0.000 -4.307) 5.596 8.676 ( 2.744 0.000 1.349) 3.058 8.750 ( 6.958 0.000 -0.796) 7.004 8.983 ( 0.631 -0.000 0.882) 1.085 9.273 ( 4.592 0.000 0.683) 4.642 9.389 ( -11.988 -0.000 0.413) 11.995 9.472 ( -1.749 -0.000 -0.849) 1.944 9.889 ( 1.619 0.000 -1.833) 2.445 10.146 ( -8.032 -0.000 2.086) 8.299 11.435 ( 2.212 -0.000 2.157) 3.090 11.525 ( -0.548 0.000 -1.426) 1.528 11.593 ( 5.915 0.000 1.261) 6.048 11.880 ( -7.305 -0.000 -0.188) 7.307 11.888 ( 4.655 0.000 -0.312) 4.665 12.157 ( -6.605 -0.000 0.550) 6.628 12.296 ( 4.325 0.000 1.083) 4.459 12.325 ( 4.677 0.000 -0.503) 4.704 12.457 ( 3.861 0.000 -1.577) 4.170 12.536 ( -4.039 -0.000 -0.480) 4.068 12.613 ( -5.063 -0.000 -0.847) 5.133 12.641 ( -4.618 -0.000 2.770) 5.385 12.816 ( -0.087 -0.000 0.158) 0.181 12.823 ( -1.305 -0.000 0.668) 1.466 12.929 ( 3.304 0.000 -0.004) 3.304 12.989 ( 0.248 0.000 -1.022) 1.052 ======================= Grid point 26 (22/84) ======================= q-point: ( 0.05 -0.05 -0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.668 ( 5.982 -3.397 -0.000) 6.879 1.717 ( -7.075 -7.313 -0.000) 10.175 1.804 ( -8.163 3.604 0.000) 8.923 1.883 ( 9.378 8.391 0.000) 12.584 1.911 ( -0.248 1.232 0.000) 1.257 1.976 ( -2.177 -1.078 0.000) 2.430 2.037 ( -0.597 -0.222 0.000) 0.637 2.102 ( -0.261 -0.047 0.000) 0.265 2.481 ( 13.064 -2.338 -0.000) 13.272 2.513 ( -11.965 0.815 0.000) 11.993 2.668 ( -5.930 -7.030 -0.000) 9.197 2.729 ( 3.157 4.677 0.000) 5.643 2.807 ( 2.229 4.869 0.000) 5.355 2.951 ( -2.249 3.192 0.000) 3.904 3.270 ( -12.704 -2.903 0.000) 13.032 3.317 ( 8.429 -3.450 -0.000) 9.108 3.338 ( 13.717 2.603 -0.000) 13.961 3.430 ( -6.319 3.225 0.000) 7.095 4.173 ( 0.972 -6.935 -0.000) 7.003 4.180 ( 2.886 -0.863 -0.000) 3.012 4.318 ( 1.393 -7.279 -0.000) 7.411 4.339 ( -4.526 -4.106 -0.000) 6.111 5.029 ( 0.386 5.701 0.000) 5.714 5.052 ( 1.057 3.301 0.000) 3.467 5.441 ( 5.420 1.305 -0.000) 5.575 5.470 ( -9.054 1.104 0.000) 9.121 5.703 ( 6.682 2.520 -0.000) 7.141 5.724 ( -3.281 2.400 0.000) 4.066 7.327 ( 2.717 -5.297 -0.000) 5.953 7.346 ( -0.931 0.100 0.000) 0.936 8.787 ( 6.554 -3.836 -0.000) 7.594 8.806 ( -4.864 -3.471 0.000) 5.976 8.930 ( -8.321 6.846 0.000) 10.775 8.960 ( 7.201 5.345 -0.000) 8.968 9.235 ( 1.779 3.924 0.000) 4.308 9.326 ( -1.805 2.626 0.000) 3.186 10.005 ( -1.703 -1.552 -0.000) 2.304 10.055 ( 1.838 -0.771 -0.000) 1.993 11.449 ( 1.284 -0.955 -0.000) 1.600 11.475 ( -1.309 1.224 0.000) 1.792 11.691 ( 3.437 1.297 -0.000) 3.673 11.723 ( -3.338 0.445 0.000) 3.367 11.914 ( -3.683 1.384 0.000) 3.934 11.921 ( 4.482 2.336 -0.000) 5.054 12.238 ( 0.604 1.968 0.000) 2.059 12.269 ( -0.758 2.773 0.000) 2.875 12.459 ( 0.985 -0.439 -0.000) 1.078 12.498 ( -1.107 -1.196 -0.000) 1.630 12.681 ( -1.382 -1.983 -0.000) 2.418 12.708 ( 2.106 -1.672 -0.000) 2.689 12.739 ( 1.007 1.716 0.000) 1.990 12.759 ( -1.422 2.033 0.000) 2.482 13.013 ( 0.012 -1.183 -0.000) 1.183 13.077 ( -0.049 -1.742 -0.000) 1.743 ======================= Grid point 27 (23/84) ======================= q-point: ( 0.55 -0.05 -0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 202 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.550 ( -0.424 0.297 -0.882) 1.022 1.696 ( 6.094 7.443 -1.178) 9.691 1.747 ( -10.917 -5.793 4.419) 13.125 1.814 ( -12.599 1.572 3.895) 13.281 1.995 ( -1.551 -1.309 1.594) 2.581 1.996 ( 0.017 0.349 0.774) 0.849 2.060 ( 0.193 -1.215 -0.425) 1.302 2.182 ( 4.488 -2.705 -2.776) 5.930 2.307 ( -1.796 1.152 -1.333) 2.516 2.517 ( -7.214 -3.052 4.596) 9.082 2.619 ( 5.283 3.760 0.906) 6.548 2.784 ( -1.773 4.402 -0.012) 4.746 2.871 ( -6.431 -5.117 -2.589) 8.616 3.003 ( -6.550 -1.148 1.579) 6.834 3.126 ( 3.601 -5.392 -0.880) 6.543 3.285 ( -3.985 -3.640 -2.953) 6.153 3.477 ( 9.545 0.767 -1.018) 9.630 3.604 ( 8.067 2.332 0.111) 8.399 3.993 ( -4.059 13.191 3.127) 14.151 4.088 ( 5.300 7.065 -3.642) 9.553 4.139 ( 2.287 3.643 -2.187) 4.825 4.429 ( 11.625 -0.246 1.581) 11.735 4.884 ( -24.455 -3.203 -1.131) 24.690 4.977 ( -17.879 -4.476 -0.862) 18.451 5.208 ( -5.981 0.205 0.418) 5.999 5.537 ( -0.333 -8.303 0.191) 8.312 6.018 ( 22.450 0.457 -0.161) 22.455 6.136 ( 20.501 -3.047 -1.376) 20.771 7.155 ( -6.788 6.158 -6.303) 11.123 7.334 ( 2.925 2.518 2.293) 4.489 8.665 ( -3.562 -0.605 -1.331) 3.850 8.751 ( -8.309 -0.230 0.426) 8.323 8.970 ( 3.411 -0.537 -0.213) 3.460 9.256 ( -4.561 -1.788 -0.955) 4.991 9.297 ( 11.433 -7.746 -0.198) 13.811 9.415 ( -0.056 -6.090 0.930) 6.161 9.950 ( 0.971 5.242 1.537) 5.548 10.133 ( 7.411 -1.072 -1.738) 7.687 11.431 ( -1.742 0.010 -1.527) 2.317 11.520 ( 1.376 -0.484 1.201) 1.889 11.592 ( -5.904 -0.019 -1.137) 6.012 11.793 ( -3.141 -7.051 0.129) 7.720 11.912 ( 4.798 1.842 0.092) 5.140 12.130 ( 7.444 -2.839 -0.458) 7.981 12.273 ( -3.022 -2.078 -0.878) 3.771 12.350 ( -0.380 -3.471 0.946) 3.618 12.383 ( -3.433 1.696 0.127) 3.831 12.535 ( 3.858 -3.178 0.160) 5.001 12.623 ( 0.848 4.134 0.444) 4.243 12.711 ( 4.143 3.039 -1.217) 5.280 12.766 ( -1.340 -3.228 -0.277) 3.506 12.801 ( 0.490 -2.116 0.124) 2.176 12.977 ( -1.859 3.425 -0.515) 3.931 13.005 ( -0.688 1.465 0.914) 1.858 ======================= Grid point 28 (24/84) ======================= q-point: ( 0.05 -0.05 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.349 ( -14.833 -2.371 0.000) 15.021 1.380 ( -20.862 -6.986 0.000) 22.000 1.628 ( 4.681 3.815 0.000) 6.039 1.887 ( 8.983 -7.963 -0.000) 12.004 1.918 ( -0.857 0.828 0.000) 1.192 1.980 ( -1.209 -1.136 -0.000) 1.659 2.058 ( -0.679 0.517 0.000) 0.853 2.102 ( -11.654 -10.063 -0.000) 15.398 2.207 ( -5.645 9.319 0.000) 10.895 2.440 ( 6.727 7.874 0.000) 10.357 2.685 ( -0.393 -10.737 -0.000) 10.745 2.755 ( -2.368 -2.956 -0.000) 3.788 2.775 ( -5.442 -0.494 0.000) 5.464 2.975 ( 3.701 3.104 0.000) 4.831 3.253 ( -5.391 4.496 0.000) 7.020 3.265 ( 3.761 12.092 0.000) 12.663 3.447 ( -18.508 -3.331 0.000) 18.805 3.727 ( 5.277 -1.466 -0.000) 5.477 3.814 ( -6.661 -14.390 -0.000) 15.857 4.191 ( -15.618 3.325 0.000) 15.968 4.306 ( 12.964 0.177 -0.000) 12.965 4.502 ( -4.871 -4.010 -0.000) 6.309 4.642 ( 12.708 1.754 -0.000) 12.829 4.772 ( -3.514 0.291 0.000) 3.526 5.115 ( -3.742 0.586 0.000) 3.787 5.603 ( 4.977 11.396 0.000) 12.435 6.427 ( 18.773 -2.243 -0.000) 18.907 6.582 ( 19.865 3.945 -0.000) 20.253 7.219 ( -4.310 -1.776 0.000) 4.661 7.355 ( 5.152 -5.202 -0.000) 7.321 8.519 ( -12.982 -1.668 0.000) 13.089 8.685 ( 0.344 2.913 0.000) 2.933 9.092 ( 6.532 -0.911 -0.000) 6.595 9.204 ( -2.011 0.534 0.000) 2.081 9.345 ( -5.610 7.209 0.000) 9.134 9.509 ( 9.994 8.109 -0.000) 12.870 9.991 ( 6.206 -7.583 -0.000) 9.799 10.303 ( 5.465 2.441 -0.000) 5.985 11.424 ( -1.904 0.320 0.000) 1.931 11.511 ( -1.256 -0.208 0.000) 1.273 11.546 ( -2.308 0.683 0.000) 2.407 11.772 ( 2.280 8.163 0.000) 8.475 12.010 ( 3.015 -3.005 -0.000) 4.257 12.221 ( -0.647 1.945 0.000) 2.050 12.247 ( 0.378 -0.112 -0.000) 0.395 12.303 ( -1.658 -4.609 -0.000) 4.898 12.334 ( -0.736 0.235 0.000) 0.773 12.619 ( 4.937 6.251 0.000) 7.966 12.658 ( 3.164 -2.552 -0.000) 4.065 12.740 ( -2.742 4.895 0.000) 5.611 12.794 ( -0.499 3.334 0.000) 3.371 12.832 ( 4.200 -1.754 -0.000) 4.552 12.946 ( -1.226 -1.768 -0.000) 2.152 12.980 ( 0.481 -3.358 -0.000) 3.392 ======================= Grid point 29 (25/84) ======================= q-point: ( 0.55 -0.05 -0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 202 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.393 ( -9.886 10.932 9.174) 17.361 1.415 ( -3.753 6.288 5.870) 9.385 1.547 ( 2.081 -6.929 -3.523) 8.047 1.634 ( -7.020 -12.652 -4.344) 15.107 1.983 ( -1.022 1.443 0.208) 1.781 2.013 ( -0.910 -1.577 0.318) 1.848 2.159 ( -3.383 8.512 -0.221) 9.162 2.211 ( 1.659 5.136 0.610) 5.432 2.326 ( -0.954 0.398 3.422) 3.574 2.417 ( 6.578 -6.903 0.863) 9.574 2.610 ( -6.799 10.828 -2.715) 13.071 2.772 ( -0.042 -2.087 -1.941) 2.850 2.807 ( -4.187 3.695 -1.005) 5.674 2.914 ( -3.697 1.348 -1.115) 4.090 2.943 ( -9.737 -8.214 1.098) 12.786 3.005 ( -3.317 -7.709 0.671) 8.419 3.222 ( -17.677 11.608 0.238) 21.149 3.463 ( -11.580 -11.043 -2.015) 16.128 3.924 ( -4.571 10.538 -1.781) 11.624 3.984 ( -5.139 3.045 1.101) 6.074 4.415 ( 6.742 -4.012 -1.301) 7.953 4.469 ( 6.492 -8.181 1.257) 10.519 4.914 ( 10.557 3.613 -0.863) 11.191 4.950 ( 10.779 1.200 1.374) 10.932 5.162 ( 0.353 9.093 -0.218) 9.103 5.395 ( 1.967 -13.355 -0.286) 13.502 6.766 ( 12.108 3.570 -1.370) 12.698 6.811 ( 12.248 -1.207 -1.406) 12.388 7.214 ( 4.117 15.664 -2.264) 16.354 7.450 ( 7.710 -8.301 -1.058) 11.379 8.335 ( -12.106 5.878 -0.055) 13.458 8.464 ( -7.241 -6.769 -2.610) 10.251 9.121 ( -0.813 -1.085 0.448) 1.427 9.137 ( -2.808 -2.691 0.250) 3.897 9.373 ( 7.420 7.014 0.703) 10.235 9.522 ( 7.723 -8.191 -0.362) 11.264 10.250 ( 4.706 4.055 0.748) 6.257 10.313 ( 3.500 -2.517 -0.666) 4.362 11.398 ( -2.560 1.557 -0.351) 3.017 11.428 ( -3.747 -1.282 -0.523) 3.995 11.525 ( 2.139 5.867 -0.531) 6.267 11.664 ( 4.214 -8.309 -1.031) 9.374 12.113 ( -0.624 3.831 0.279) 3.892 12.166 ( -1.282 -1.262 0.206) 1.811 12.275 ( 0.349 0.383 0.134) 0.535 12.288 ( -0.330 -1.001 0.029) 1.055 12.466 ( 2.861 6.689 -1.178) 7.370 12.579 ( 2.323 -4.822 0.896) 5.427 12.633 ( -1.139 -1.247 0.488) 1.758 12.660 ( 0.870 -4.195 -0.067) 4.285 12.825 ( 1.558 3.503 0.936) 3.946 12.880 ( 2.960 -1.935 -1.786) 3.962 12.976 ( -0.225 1.304 0.218) 1.341 12.992 ( -0.179 -0.310 0.011) 0.359 ======================= Grid point 30 (26/84) ======================= q-point: ( 0.05 -0.05 -0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.427 ( -22.305 -0.000 0.000) 22.305 0.466 ( -23.790 -0.000 0.000) 23.790 0.947 ( -44.369 -0.000 0.000) 44.369 1.921 ( 0.946 0.000 -0.000) 0.946 1.923 ( -0.729 -0.000 0.000) 0.729 2.063 ( 0.007 0.000 -0.000) 0.007 2.065 ( 9.683 0.000 -0.000) 9.683 2.107 ( 6.345 0.000 -0.000) 6.345 2.278 ( -1.702 -0.000 0.000) 1.702 2.326 ( -1.799 -0.000 0.000) 1.799 2.424 ( -8.629 -0.000 0.000) 8.629 2.492 ( -12.049 -0.000 0.000) 12.049 2.769 ( 0.545 0.000 -0.000) 0.545 2.777 ( 2.929 0.000 -0.000) 2.929 3.073 ( -21.530 -0.000 0.000) 21.530 3.187 ( 3.892 0.000 -0.000) 3.892 3.190 ( -2.326 -0.000 0.000) 2.326 3.403 ( -4.630 -0.000 0.000) 4.630 3.493 ( 1.574 0.000 -0.000) 1.574 4.116 ( 5.258 0.000 -0.000) 5.258 4.640 ( 3.397 0.000 -0.000) 3.397 4.776 ( 1.836 0.000 -0.000) 1.836 4.878 ( 9.270 0.000 -0.000) 9.270 4.966 ( -1.856 -0.000 0.000) 1.856 5.096 ( 6.132 0.000 -0.000) 6.132 5.967 ( 3.818 0.000 -0.000) 3.818 6.671 ( 0.430 0.000 -0.000) 0.430 7.005 ( -3.495 -0.000 0.000) 3.495 7.258 ( 13.176 0.000 -0.000) 13.176 7.782 ( 15.356 0.000 -0.000) 15.356 7.956 ( -12.607 -0.000 0.000) 12.607 8.781 ( 1.138 0.000 -0.000) 1.138 8.972 ( -12.820 -0.000 0.000) 12.820 9.172 ( -0.015 -0.000 0.000) 0.015 9.306 ( 3.615 0.000 -0.000) 3.615 9.875 ( 3.294 0.000 -0.000) 3.294 10.155 ( 4.701 0.000 -0.000) 4.701 10.414 ( 0.047 0.000 -0.000) 0.047 11.366 ( -0.958 -0.000 0.000) 0.958 11.431 ( -1.468 -0.000 0.000) 1.468 11.544 ( 0.729 0.000 -0.000) 0.729 11.892 ( -2.639 -0.000 0.000) 2.639 12.084 ( 5.193 0.000 -0.000) 5.193 12.147 ( -1.464 -0.000 0.000) 1.464 12.212 ( -1.401 -0.000 0.000) 1.401 12.218 ( 0.334 0.000 -0.000) 0.334 12.285 ( -1.866 -0.000 0.000) 1.866 12.648 ( -2.264 -0.000 0.000) 2.264 12.712 ( 1.119 0.000 -0.000) 1.119 12.869 ( 0.220 0.000 -0.000) 0.220 12.875 ( 2.318 0.000 -0.000) 2.318 12.926 ( 0.799 0.000 -0.000) 0.799 12.967 ( 3.105 0.000 -0.000) 3.105 13.049 ( 1.957 0.000 -0.000) 1.957 ======================= Grid point 31 (27/84) ======================= q-point: ( 0.32 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.990 ( 0.000 21.541 8.223) 23.057 1.020 ( 0.000 21.725 9.559) 23.735 1.681 ( -0.000 -9.634 -9.642) 13.630 1.694 ( 0.000 19.558 7.595) 20.981 1.792 ( -0.000 -11.731 -9.590) 15.152 1.967 ( 0.000 1.267 0.457) 1.347 1.974 ( -0.000 -0.663 0.500) 0.830 2.035 ( -0.000 -3.761 2.491) 4.511 2.416 ( -0.000 -11.553 4.551) 12.417 2.419 ( 0.000 8.627 -3.405) 9.275 2.578 ( 0.000 2.927 2.065) 3.582 2.613 ( 0.000 3.074 -0.146) 3.078 2.652 ( 0.000 0.834 -0.186) 0.855 2.681 ( -0.000 -2.282 -0.480) 2.332 2.870 ( 0.000 18.539 -2.143) 18.662 2.886 ( -0.000 -3.702 2.554) 4.498 3.120 ( -0.000 -1.944 -3.137) 3.690 3.395 ( -0.000 -26.531 -0.592) 26.537 3.852 ( 0.000 7.409 1.740) 7.611 3.899 ( 0.000 10.973 -1.720) 11.107 4.573 ( -0.000 -11.301 1.683) 11.426 4.578 ( -0.000 -3.678 -1.315) 3.906 5.163 ( 0.000 10.012 -0.750) 10.040 5.182 ( 0.000 9.140 0.186) 9.142 5.183 ( -0.000 -1.075 0.972) 1.449 5.444 ( -0.000 -16.068 -0.215) 16.069 6.965 ( -0.000 -1.195 -2.471) 2.745 6.980 ( 0.000 1.531 -1.963) 2.489 7.696 ( 0.000 16.356 -0.755) 16.374 7.845 ( 0.000 2.769 -0.323) 2.788 7.898 ( -0.000 -3.136 0.337) 3.154 8.157 ( -0.000 -24.489 -2.598) 24.627 9.092 ( 0.000 4.203 -0.815) 4.281 9.110 ( -0.000 -2.383 1.022) 2.593 9.509 ( 0.000 7.564 0.671) 7.594 9.684 ( -0.000 -7.556 -0.331) 7.564 10.336 ( 0.000 2.423 0.309) 2.443 10.371 ( -0.000 -1.246 -0.079) 1.249 11.362 ( -0.000 -0.961 -0.187) 0.979 11.379 ( -0.000 -1.233 -0.881) 1.515 11.589 ( 0.000 6.287 -0.342) 6.296 11.802 ( -0.000 -11.371 -1.482) 11.467 12.057 ( 0.000 5.387 0.570) 5.417 12.117 ( -0.000 -1.060 0.120) 1.066 12.252 ( 0.000 1.086 0.353) 1.142 12.257 ( 0.000 0.649 0.046) 0.650 12.561 ( 0.000 6.018 -1.260) 6.149 12.602 ( 0.000 2.477 1.066) 2.697 12.612 ( -0.000 -2.801 -1.486) 3.170 12.689 ( -0.000 -6.826 2.163) 7.161 12.848 ( 0.000 2.784 0.333) 2.804 12.974 ( -0.000 -2.845 -1.748) 3.339 12.995 ( -0.000 -0.085 0.439) 0.447 13.000 ( -0.000 -0.548 0.050) 0.550 ======================= Grid point 32 (28/84) ======================= q-point: (-0.18 -0.08 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.649 ( 17.053 0.000 -17.188) 24.212 0.656 ( 15.850 0.000 -17.981) 23.970 1.104 ( 34.978 0.000 -17.495) 39.109 1.901 ( -0.236 -0.000 1.924) 1.938 1.925 ( 0.663 0.000 -0.171) 0.685 2.049 ( -3.154 -0.000 0.629) 3.216 2.073 ( -6.340 -0.000 -0.091) 6.340 2.073 ( -7.106 -0.000 3.767) 8.042 2.271 ( 5.151 0.000 0.935) 5.235 2.295 ( 2.311 -0.000 3.950) 4.576 2.433 ( 8.413 0.000 -1.455) 8.538 2.467 ( 11.933 0.000 2.507) 12.194 2.767 ( -0.733 -0.000 0.205) 0.761 2.768 ( -2.584 -0.000 0.873) 2.728 3.073 ( 14.653 0.000 0.197) 14.655 3.169 ( -3.386 -0.000 2.029) 3.948 3.197 ( 5.629 0.000 -0.563) 5.657 3.389 ( 4.151 0.000 1.412) 4.384 3.510 ( -1.629 0.000 -1.756) 2.395 4.120 ( -5.180 -0.000 -0.353) 5.192 4.623 ( -3.815 -0.000 1.650) 4.157 4.777 ( -1.979 -0.000 -0.065) 1.980 4.898 ( -9.248 -0.000 -1.988) 9.459 4.970 ( 1.855 0.000 -0.514) 1.925 5.101 ( -6.315 -0.000 -0.405) 6.328 5.923 ( -3.380 -0.000 4.745) 5.825 6.671 ( -0.712 -0.000 0.003) 0.712 6.881 ( 4.217 -0.000 13.395) 14.044 7.230 ( -13.473 -0.000 2.872) 13.776 7.796 ( -14.736 -0.000 -1.476) 14.810 7.949 ( 13.055 0.000 0.702) 13.074 8.732 ( -0.735 -0.000 5.257) 5.308 8.971 ( 12.490 0.000 0.057) 12.490 9.175 ( -0.017 0.000 -0.308) 0.308 9.311 ( -3.713 -0.000 -0.470) 3.743 9.868 ( -3.147 -0.000 0.628) 3.209 10.177 ( -4.707 -0.000 -2.293) 5.235 10.410 ( -0.494 -0.000 0.481) 0.689 11.369 ( 0.722 0.000 -0.315) 0.788 11.418 ( 1.734 -0.000 1.419) 2.241 11.491 ( -0.251 -0.000 5.479) 5.485 11.915 ( 2.386 0.000 -2.430) 3.406 12.057 ( -4.499 -0.000 2.615) 5.203 12.144 ( 1.228 0.000 0.280) 1.259 12.212 ( 0.628 0.000 -0.497) 0.801 12.236 ( 0.222 0.000 -1.511) 1.527 12.283 ( 2.291 0.000 0.165) 2.297 12.659 ( 2.021 0.000 -1.100) 2.301 12.709 ( -1.062 -0.000 0.322) 1.109 12.767 ( 2.109 -0.000 5.538) 5.926 12.917 ( -0.667 0.000 -1.050) 1.244 12.929 ( -0.903 -0.000 -0.262) 0.940 12.966 ( -3.198 -0.000 0.156) 3.201 13.037 ( -1.856 -0.000 1.238) 2.231 ======================= Grid point 33 (29/84) ======================= q-point: ( 0.32 -0.08 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.474 ( 0.674 6.553 2.190) 6.942 1.513 ( 0.270 -3.743 -4.347) 5.742 1.586 ( 9.170 13.812 0.078) 16.579 1.619 ( 5.302 -3.050 -12.129) 13.584 1.987 ( 1.369 -1.147 -0.190) 1.796 2.015 ( 0.537 1.707 0.824) 1.970 2.084 ( 2.178 -2.559 7.358) 8.089 2.206 ( -7.076 -9.329 0.471) 11.718 2.365 ( 8.143 7.016 -0.750) 10.774 2.431 ( -6.103 6.631 -0.455) 9.024 2.558 ( 7.938 -15.474 2.665) 17.594 2.742 ( 1.202 0.227 0.923) 1.533 2.796 ( 3.783 -1.139 0.331) 3.964 2.910 ( 4.477 -3.961 -0.767) 6.026 2.984 ( 4.669 5.336 -2.765) 7.610 3.024 ( 2.357 8.950 -1.034) 9.313 3.214 ( 20.045 -13.684 0.861) 24.286 3.423 ( 12.080 9.880 2.142) 15.753 3.894 ( 5.489 -11.302 1.282) 12.630 4.001 ( 4.279 -3.181 -0.712) 5.379 4.394 ( -6.230 5.088 0.915) 8.095 4.490 ( -7.333 6.659 -0.977) 9.953 4.899 ( -10.646 -2.994 0.690) 11.081 4.972 ( -11.173 -1.029 -0.948) 11.260 5.158 ( 0.128 -9.144 0.213) 9.147 5.390 ( -1.917 12.142 0.258) 12.295 6.744 ( -11.211 -4.830 0.918) 12.242 6.787 ( -10.890 -2.384 1.148) 11.207 7.179 ( -4.858 -20.755 1.466) 21.366 7.432 ( -7.725 8.328 0.857) 11.392 8.334 ( 12.317 -6.939 0.046) 14.137 8.421 ( 7.595 4.030 1.920) 8.810 9.131 ( 0.697 1.654 -0.523) 1.870 9.141 ( 2.881 2.773 -0.094) 4.000 9.384 ( -7.613 -6.973 -0.495) 10.336 9.516 ( -7.624 8.568 0.286) 11.473 10.262 ( -4.484 -3.578 -0.540) 5.762 10.302 ( -3.855 2.219 0.499) 4.476 11.391 ( 2.764 -2.632 0.409) 3.838 11.420 ( 4.302 0.693 0.356) 4.372 11.519 ( -2.407 -7.511 0.201) 7.890 11.648 ( -3.764 7.744 0.721) 8.641 12.118 ( 0.322 -3.060 -0.213) 3.084 12.169 ( 1.224 1.108 -0.177) 1.660 12.277 ( -0.623 0.075 -0.082) 0.633 12.287 ( 0.402 1.027 0.057) 1.104 12.447 ( -2.454 -6.158 0.849) 6.683 12.601 ( -2.222 4.304 -1.484) 5.066 12.640 ( 1.046 1.609 -0.218) 1.931 12.653 ( -1.296 4.021 0.679) 4.279 12.840 ( -1.715 -4.050 -0.499) 4.426 12.849 ( -2.287 0.898 1.274) 2.768 12.981 ( 0.242 -0.462 -0.367) 0.638 12.992 ( -0.119 0.028 0.046) 0.131 ======================= Grid point 34 (30/84) ======================= q-point: (-0.18 -0.08 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.391 ( 16.192 2.045 -4.893) 17.038 1.427 ( 16.972 4.266 -4.529) 18.076 1.616 ( -4.238 -3.761 1.240) 5.800 1.871 ( -8.161 8.299 1.507) 11.736 1.924 ( 1.634 -1.995 -0.560) 2.639 1.978 ( 1.184 0.567 0.038) 1.314 2.055 ( 0.946 -0.749 0.033) 1.207 2.121 ( 9.846 9.847 -1.573) 14.013 2.264 ( 4.095 -7.164 -5.469) 9.899 2.435 ( -6.453 -7.632 0.411) 10.003 2.683 ( 2.420 10.172 0.576) 10.471 2.738 ( 1.471 1.850 1.617) 2.864 2.773 ( 4.495 1.188 -0.140) 4.652 2.958 ( -1.828 -1.687 1.778) 3.058 3.215 ( 2.858 -5.150 3.306) 6.755 3.270 ( -1.018 -10.512 0.050) 10.561 3.462 ( 16.882 1.778 -1.286) 17.024 3.710 ( -4.156 2.153 1.580) 4.940 3.819 ( 7.440 13.766 -0.439) 15.654 4.185 ( 13.994 -3.055 0.599) 14.336 4.306 ( -13.465 -0.597 -0.027) 13.478 4.488 ( 5.325 4.120 1.397) 6.876 4.647 ( -12.420 -1.410 -0.537) 12.511 4.767 ( 3.235 -0.123 0.536) 3.281 5.118 ( 3.638 -0.305 -0.307) 3.664 5.596 ( -4.448 -10.799 0.811) 11.707 6.424 ( -18.458 2.063 0.351) 18.577 6.561 ( -19.579 -3.075 2.114) 19.932 7.159 ( 5.320 3.920 6.374) 9.181 7.370 ( -4.995 3.764 -1.433) 6.416 8.520 ( 13.114 1.397 -0.082) 13.188 8.664 ( 0.372 -2.655 2.211) 3.475 9.094 ( -6.791 1.282 -0.207) 6.914 9.200 ( 1.843 -0.681 0.305) 1.988 9.345 ( 5.847 -6.886 -0.060) 9.034 9.508 ( -10.029 -8.031 0.063) 12.848 10.002 ( -6.273 7.195 -1.231) 9.624 10.292 ( -5.595 -2.205 1.137) 6.121 11.418 ( 1.689 0.011 0.582) 1.787 11.510 ( 1.589 0.191 0.409) 1.652 11.530 ( 3.032 -0.220 1.367) 3.333 11.770 ( -2.065 -8.229 0.296) 8.490 12.011 ( -3.312 2.828 -0.197) 4.360 12.219 ( 1.135 -1.816 0.246) 2.156 12.246 ( -1.148 0.124 0.115) 1.160 12.305 ( 1.670 4.599 -0.229) 4.898 12.339 ( 0.787 -0.727 -0.541) 1.201 12.616 ( -4.542 -5.759 0.242) 7.338 12.661 ( -3.128 2.323 -0.197) 3.901 12.734 ( 2.585 -4.148 0.436) 4.907 12.795 ( -0.046 -3.020 0.306) 3.036 12.827 ( -4.021 1.189 0.373) 4.209 12.949 ( 1.161 2.422 -0.170) 2.692 12.980 ( -0.070 2.479 -0.146) 2.484 ======================= Grid point 35 (31/84) ======================= q-point: (-0.68 -0.08 0.48) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.534 ( 1.234 -0.591 0.722) 1.547 1.676 ( -4.474 -7.291 0.919) 8.603 1.814 ( 9.215 6.141 -2.755) 11.411 1.897 ( 7.113 0.936 -4.909) 8.693 1.991 ( 0.381 0.333 0.209) 0.548 2.037 ( 0.168 1.296 -1.262) 1.816 2.063 ( -0.755 0.498 -1.351) 1.626 2.124 ( -0.484 0.915 3.588) 3.734 2.266 ( -1.628 1.666 2.789) 3.634 2.579 ( -0.553 -3.383 -1.848) 3.895 2.646 ( 4.384 1.084 -1.807) 4.864 2.777 ( 1.809 -2.272 0.662) 2.979 2.839 ( 1.197 4.198 0.846) 4.446 3.031 ( 8.259 -1.261 -1.607) 8.507 3.119 ( 1.572 2.828 0.050) 3.236 3.230 ( 1.452 6.609 2.917) 7.369 3.474 ( -8.192 -0.129 -0.664) 8.220 3.591 ( -7.002 -3.005 1.400) 7.747 4.027 ( -6.388 -9.275 2.571) 11.552 4.040 ( 4.335 -9.932 -1.474) 10.937 4.107 ( -3.072 -5.463 1.027) 6.351 4.455 ( -11.061 0.038 -1.146) 11.120 4.875 ( 24.510 3.946 -0.068) 24.826 4.955 ( 18.169 4.407 1.316) 18.742 5.214 ( 6.443 -1.276 -0.264) 6.573 5.540 ( 1.350 8.066 -0.068) 8.179 6.017 ( -22.481 0.073 0.034) 22.481 6.116 ( -19.514 2.550 0.774) 19.695 7.050 ( 9.140 -10.728 4.696) 14.855 7.369 ( -1.969 0.086 -1.437) 2.439 8.643 ( 4.847 0.550 0.967) 4.973 8.757 ( 8.358 0.746 -0.290) 8.396 8.966 ( -3.478 -0.447 0.175) 3.511 9.241 ( 4.017 2.230 0.600) 4.634 9.293 ( -11.475 7.693 0.155) 13.815 9.430 ( 0.807 5.655 -0.665) 5.751 9.976 ( -1.136 -4.793 -1.124) 5.052 10.105 ( -7.338 0.588 1.205) 7.459 11.405 ( 1.276 -0.998 1.162) 1.993 11.540 ( 0.651 0.694 -0.958) 1.350 11.573 ( 5.229 0.008 1.014) 5.327 11.795 ( 3.651 7.146 -0.130) 8.026 11.914 ( -4.578 -1.608 -0.097) 4.854 12.123 ( -7.783 2.697 0.332) 8.244 12.259 ( 2.864 1.750 0.564) 3.404 12.366 ( 1.394 1.472 -0.694) 2.143 12.386 ( 2.306 1.533 -0.240) 2.779 12.535 ( -3.613 2.283 0.178) 4.278 12.630 ( -0.508 -3.973 -0.329) 4.018 12.693 ( -4.145 -3.114 0.737) 5.237 12.765 ( 1.137 3.349 -0.072) 3.537 12.804 ( 0.027 1.587 -0.244) 1.606 12.965 ( 1.584 -3.090 0.645) 3.532 13.019 ( 0.634 -1.548 -0.597) 1.776 ======================= Grid point 36 (32/84) ======================= q-point: (-0.18 -0.08 0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.678 ( -6.435 4.157 -1.004) 7.726 1.713 ( 7.137 7.141 0.478) 10.107 1.809 ( 8.830 -4.525 -0.641) 9.942 1.859 ( -8.749 -7.160 1.759) 11.441 1.947 ( -1.068 -1.507 -2.990) 3.514 1.983 ( 2.026 1.041 -0.668) 2.374 2.027 ( 0.426 0.003 0.942) 1.034 2.077 ( 0.024 -0.402 2.537) 2.569 2.501 ( -10.731 2.468 -2.043) 11.199 2.540 ( 9.352 0.744 -2.516) 9.713 2.632 ( 6.591 1.584 2.568) 7.249 2.711 ( -4.586 -1.391 2.877) 5.590 2.834 ( -1.682 -5.079 -2.853) 6.063 2.935 ( 2.284 -3.186 1.767) 4.300 3.278 ( 12.137 3.936 -0.804) 12.785 3.307 ( -9.188 3.862 0.767) 9.996 3.355 ( -12.204 -3.155 -1.594) 12.706 3.419 ( 7.054 -3.301 1.251) 7.888 4.176 ( -0.659 5.362 -0.263) 5.409 4.182 ( -2.106 1.133 -0.080) 2.393 4.319 ( -1.921 7.390 -0.088) 7.636 4.334 ( 4.177 4.938 0.523) 6.489 5.033 ( -0.268 -5.283 -0.457) 5.309 5.050 ( -0.749 -3.636 0.259) 3.721 5.446 ( -5.880 -1.288 -0.457) 6.037 5.466 ( 8.438 -1.162 0.417) 8.528 5.706 ( -6.079 -2.428 -0.297) 6.553 5.721 ( 3.683 -2.350 0.353) 4.383 7.330 ( -2.445 4.461 -0.318) 5.097 7.344 ( 1.181 0.646 0.265) 1.372 8.790 ( -6.287 3.777 -0.308) 7.340 8.803 ( 5.091 3.516 0.273) 6.193 8.934 ( 8.129 -6.629 -0.478) 10.500 8.956 ( -7.333 -5.564 0.457) 9.216 9.248 ( -1.801 -3.708 -1.385) 4.349 9.313 ( 1.817 -2.789 1.420) 3.619 10.013 ( 1.729 1.452 -0.769) 2.385 10.048 ( -1.825 0.901 0.770) 2.176 11.454 ( -1.303 0.593 -0.443) 1.499 11.472 ( 1.316 -0.942 0.359) 1.658 11.696 ( -3.384 -1.171 -0.514) 3.618 11.718 ( 3.324 -0.568 0.452) 3.402 11.915 ( 3.732 -1.512 -0.068) 4.027 11.919 ( -4.302 -2.179 0.131) 4.825 12.242 ( -0.624 -2.052 -0.415) 2.184 12.264 ( 0.733 -2.614 0.521) 2.765 12.465 ( -1.005 0.544 -0.599) 1.290 12.492 ( 1.092 1.078 0.590) 1.644 12.685 ( 1.457 1.892 -0.413) 2.423 12.704 ( -1.981 1.655 0.414) 2.615 12.742 ( -1.032 -1.692 -0.271) 2.000 12.756 ( 1.338 -1.890 0.367) 2.345 13.023 ( -0.023 1.218 -1.034) 1.598 13.068 ( 0.049 1.627 0.958) 1.888 ======================= Grid point 37 (33/84) ======================= q-point: ( 0.32 -0.08 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.589 ( 4.288 0.000 -0.071) 4.289 1.612 ( 4.780 0.000 -1.421) 4.987 1.730 ( -15.741 -0.000 2.734) 15.977 1.734 ( -16.056 -0.000 4.148) 16.583 1.974 ( -1.903 -0.000 1.092) 2.193 1.991 ( -0.756 -0.000 0.245) 0.795 2.073 ( -0.501 -0.000 0.280) 0.574 2.178 ( -6.470 -0.000 -1.091) 6.562 2.389 ( 7.796 0.000 -0.355) 7.805 2.473 ( 4.909 0.000 0.780) 4.970 2.589 ( -8.579 -0.000 3.031) 9.099 2.662 ( -2.614 -0.000 0.581) 2.678 2.974 ( -10.072 -0.000 -2.053) 10.279 3.015 ( -6.554 -0.000 -0.727) 6.594 3.303 ( 2.241 0.000 -4.638) 5.151 3.353 ( 3.857 0.000 -0.507) 3.890 3.431 ( 10.883 0.000 1.610) 11.001 3.583 ( 11.111 0.000 0.310) 11.116 3.746 ( -5.953 -0.000 3.721) 7.020 4.091 ( 6.332 0.000 -3.752) 7.360 4.136 ( 2.785 0.000 -1.163) 3.018 4.408 ( 12.719 0.000 0.919) 12.752 4.947 ( -28.093 -0.000 -1.391) 28.128 5.031 ( -18.869 -0.000 0.296) 18.872 5.215 ( -3.827 -0.000 -0.800) 3.910 5.632 ( 0.738 0.000 -0.201) 0.765 6.005 ( 23.303 0.000 0.216) 23.304 6.201 ( 21.417 0.000 -1.748) 21.489 7.227 ( 4.421 -0.000 3.558) 5.675 7.236 ( -5.139 0.000 -6.145) 8.010 8.697 ( -1.179 0.000 -0.923) 1.498 8.737 ( -7.490 -0.000 0.580) 7.512 8.997 ( -0.221 0.000 -0.632) 0.670 9.284 ( -5.117 -0.000 -0.541) 5.145 9.396 ( 12.201 0.000 -0.284) 12.204 9.457 ( 2.655 0.000 0.651) 2.734 9.860 ( -2.205 -0.000 1.225) 2.523 10.180 ( 8.126 0.000 -1.535) 8.270 11.468 ( -2.621 -0.000 -1.406) 2.975 11.500 ( 2.245 0.000 1.222) 2.557 11.615 ( -5.494 -0.000 -1.046) 5.593 11.877 ( 7.384 0.000 0.099) 7.385 11.882 ( -4.055 -0.000 0.254) 4.063 12.166 ( 6.062 0.000 -0.367) 6.073 12.314 ( -4.368 -0.000 -0.818) 4.444 12.318 ( -5.221 -0.000 0.224) 5.226 12.433 ( -3.536 -0.000 0.934) 3.658 12.529 ( 4.047 0.000 0.325) 4.060 12.600 ( 5.440 0.000 0.532) 5.466 12.684 ( 4.773 0.000 -1.700) 5.067 12.824 ( 0.534 0.000 -0.564) 0.777 12.842 ( 1.756 0.000 -1.322) 2.199 12.923 ( -3.820 -0.000 0.619) 3.870 12.967 ( -0.687 -0.000 1.319) 1.487 ======================= Grid point 38 (34/84) ======================= q-point: (-0.18 -0.08 -0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.434 ( -6.824 -2.589 -2.976) 7.882 1.567 ( -1.515 0.246 1.382) 2.066 1.578 ( -14.434 -9.298 -1.085) 17.203 1.840 ( -5.431 5.644 3.871) 8.737 1.990 ( 0.098 -1.308 -0.528) 1.414 2.029 ( 3.338 -4.257 -0.721) 5.458 2.039 ( 2.071 -1.571 0.367) 2.625 2.187 ( 1.800 1.149 -5.915) 6.289 2.254 ( 5.022 6.411 -1.019) 8.207 2.371 ( -7.301 -9.966 0.476) 12.363 2.733 ( -2.648 0.331 1.151) 2.906 2.788 ( 1.770 0.827 2.135) 2.894 2.871 ( -0.459 -6.146 0.658) 6.198 2.900 ( 1.680 3.909 -2.376) 4.873 3.052 ( -1.970 6.011 0.698) 6.364 3.126 ( -6.532 6.115 1.725) 9.112 3.558 ( -11.177 -6.647 -0.244) 13.007 3.691 ( -3.037 4.400 0.601) 5.381 4.092 ( -11.412 -11.779 0.002) 16.401 4.172 ( -12.707 -0.989 0.154) 12.746 4.279 ( 7.801 1.019 0.645) 7.893 4.358 ( 0.555 10.990 -0.072) 11.004 4.731 ( 6.551 -3.535 -0.395) 7.454 4.776 ( 3.573 -0.714 0.333) 3.658 5.160 ( -0.497 -6.354 -0.295) 6.381 5.360 ( 1.746 12.255 0.121) 12.379 6.455 ( 20.449 -1.003 0.371) 20.477 6.492 ( 20.348 3.525 0.526) 20.658 7.257 ( -2.309 -5.686 1.503) 6.318 7.385 ( 1.799 3.943 0.517) 4.365 8.542 ( -9.666 -0.488 -0.212) 9.681 8.607 ( -4.256 3.127 1.325) 5.445 9.138 ( 1.160 -3.213 0.015) 3.416 9.195 ( -3.418 6.584 -0.658) 7.447 9.217 ( 4.983 -3.480 0.075) 6.078 9.351 ( 10.183 7.806 0.209) 12.832 10.130 ( 5.877 -5.437 -0.692) 8.036 10.239 ( 5.486 3.242 0.709) 6.411 11.449 ( -1.565 -3.679 -0.133) 4.000 11.508 ( -3.120 0.792 -0.204) 3.226 11.525 ( -1.899 0.017 0.870) 2.089 11.601 ( 2.389 8.446 0.420) 8.787 12.082 ( 4.230 -4.223 0.072) 5.977 12.162 ( 2.523 3.953 0.034) 4.689 12.254 ( 1.075 -0.901 0.057) 1.404 12.279 ( 0.822 2.111 -0.285) 2.283 12.443 ( 0.444 -5.904 0.506) 5.942 12.510 ( 2.491 4.897 -0.538) 5.520 12.659 ( -0.828 0.943 0.110) 1.260 12.671 ( -2.068 2.115 -0.099) 2.960 12.781 ( 1.330 -0.889 -0.524) 1.684 12.835 ( 3.812 0.611 0.810) 3.944 12.988 ( -1.168 -1.554 -0.400) 1.985 13.014 ( -1.719 -0.666 0.410) 1.888 ======================= Grid point 39 (35/84) ======================= q-point: ( 0.32 -0.08 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.035 ( -18.189 8.314 7.523) 21.367 1.150 ( -13.372 8.853 8.013) 17.928 1.727 ( 5.876 -5.810 -1.873) 8.473 1.842 ( -16.321 12.856 5.659) 21.533 1.879 ( -1.788 -4.006 -2.626) 5.113 1.956 ( -1.041 0.944 0.198) 1.420 2.035 ( 0.334 -1.223 -0.330) 1.310 2.071 ( 6.970 7.032 -0.624) 9.920 2.222 ( -0.244 -3.918 6.013) 7.180 2.511 ( -2.691 1.755 -2.036) 3.804 2.578 ( -4.574 -1.685 -0.924) 4.961 2.665 ( -1.979 6.207 0.447) 6.530 2.787 ( 1.110 2.319 -0.693) 2.663 2.916 ( -17.678 5.824 -4.719) 19.201 3.078 ( -1.877 -0.293 -0.463) 1.955 3.126 ( -6.802 -7.351 -1.179) 10.085 3.260 ( -9.056 -15.010 1.423) 17.588 3.644 ( -9.532 -1.499 -1.181) 9.721 3.692 ( -4.981 14.465 -1.394) 15.362 3.923 ( -2.969 -1.920 0.440) 3.563 4.545 ( 9.523 -5.925 -0.126) 11.217 4.593 ( 8.296 0.025 -0.655) 8.321 4.827 ( 8.071 5.924 0.034) 10.011 4.861 ( 7.933 -0.552 0.833) 7.996 5.073 ( -0.117 2.249 0.416) 2.290 5.680 ( 3.972 -13.350 -1.802) 14.045 6.702 ( 9.946 6.221 -1.244) 11.797 6.903 ( 13.967 -2.910 -3.168) 14.614 7.072 ( -1.435 7.699 -7.553) 10.880 7.523 ( 11.350 0.583 1.141) 11.423 8.256 ( -14.125 3.282 -0.224) 14.503 8.658 ( -0.835 -5.567 -3.621) 6.693 9.149 ( -0.169 -2.232 0.374) 2.269 9.199 ( -8.315 -3.009 -0.198) 8.845 9.256 ( 5.906 3.813 0.280) 7.036 9.678 ( 7.358 -7.491 -0.073) 10.501 10.132 ( 6.495 5.969 1.302) 8.917 10.369 ( 2.433 -1.861 -0.794) 3.164 11.390 ( -1.227 0.190 -0.256) 1.268 11.459 ( -3.033 -0.554 -0.652) 3.151 11.498 ( -0.282 0.783 -2.979) 3.093 11.848 ( 5.037 -8.004 -0.877) 9.497 12.019 ( -1.865 3.968 0.997) 4.497 12.177 ( -2.125 -0.309 -0.261) 2.163 12.256 ( -0.638 1.047 0.337) 1.272 12.300 ( -0.391 1.076 0.273) 1.177 12.336 ( 1.064 6.011 0.113) 6.105 12.675 ( -2.594 -3.387 0.500) 4.296 12.688 ( 2.015 -5.626 -1.900) 6.271 12.727 ( 3.144 1.695 -0.046) 3.572 12.790 ( 0.144 -5.175 0.937) 5.261 12.906 ( 3.868 1.233 -0.313) 4.072 12.938 ( 0.115 1.626 0.445) 1.690 13.001 ( 1.802 0.381 -0.823) 2.017 ======================= Grid point 41 (36/84) ======================= q-point: ( 0.10 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.455 ( 0.000 23.921 0.000) 23.921 0.467 ( 0.000 24.233 0.000) 24.233 0.952 ( 0.000 43.525 0.000) 43.525 1.927 ( 0.000 1.043 0.000) 1.043 1.942 ( 0.000 0.667 0.000) 0.667 1.983 ( -0.000 -11.235 -0.000) 11.235 2.047 ( -0.000 -1.648 -0.000) 1.648 2.091 ( -0.000 -9.087 -0.000) 9.087 2.308 ( 0.000 5.311 0.000) 5.311 2.430 ( 0.000 8.292 0.000) 8.292 2.451 ( 0.000 12.003 0.000) 12.003 2.499 ( 0.000 8.797 0.000) 8.797 2.680 ( -0.000 -14.930 -0.000) 14.930 2.743 ( -0.000 -2.963 -0.000) 2.963 2.785 ( -0.000 -1.591 -0.000) 1.591 2.999 ( -0.000 -9.291 -0.000) 9.291 3.204 ( -0.000 -2.195 -0.000) 2.195 3.612 ( 0.000 17.710 0.000) 17.710 3.637 ( 0.000 10.664 0.000) 10.664 3.889 ( -0.000 -22.578 -0.000) 22.578 4.709 ( -0.000 -6.909 -0.000) 6.909 4.811 ( -0.000 -12.188 -0.000) 12.188 4.877 ( 0.000 15.465 0.000) 15.465 5.053 ( 0.000 6.571 0.000) 6.571 5.179 ( 0.000 0.807 0.000) 0.807 5.790 ( -0.000 -17.539 -0.000) 17.539 6.871 ( 0.000 10.644 0.000) 10.644 7.015 ( 0.000 2.221 0.000) 2.221 7.477 ( 0.000 7.168 0.000) 7.168 7.811 ( 0.000 1.258 0.000) 1.258 7.943 ( -0.000 -1.810 -0.000) 1.810 8.598 ( -0.000 -16.541 -0.000) 16.541 9.007 ( 0.000 5.263 0.000) 5.263 9.148 ( -0.000 -2.259 -0.000) 2.259 9.384 ( 0.000 4.321 0.000) 4.321 9.823 ( -0.000 -6.375 -0.000) 6.375 10.260 ( 0.000 4.463 0.000) 4.463 10.399 ( -0.000 -1.267 -0.000) 1.267 11.366 ( 0.000 0.709 0.000) 0.709 11.410 ( -0.000 -0.689 -0.000) 0.689 11.548 ( 0.000 0.162 0.000) 0.162 11.926 ( 0.000 5.759 0.000) 5.759 12.021 ( -0.000 -9.003 -0.000) 9.003 12.128 ( -0.000 -0.370 -0.000) 0.370 12.215 ( 0.000 1.690 0.000) 1.690 12.245 ( 0.000 0.479 0.000) 0.479 12.392 ( 0.000 9.599 0.000) 9.599 12.608 ( -0.000 -1.604 -0.000) 1.604 12.680 ( -0.000 -1.803 -0.000) 1.803 12.806 ( 0.000 1.740 0.000) 1.740 12.811 ( -0.000 -7.543 -0.000) 7.543 12.954 ( 0.000 1.783 0.000) 1.783 12.995 ( -0.000 -0.297 -0.000) 0.297 13.064 ( -0.000 -1.432 -0.000) 1.432 ======================= Grid point 42 (37/84) ======================= q-point: (-0.40 -0.10 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.031 ( 8.480 -7.437 -19.436) 22.472 1.100 ( 12.134 -10.054 -14.517) 21.426 1.710 ( 11.270 -13.699 -16.093) 23.951 1.776 ( 2.169 9.177 3.555) 10.078 1.816 ( -4.306 8.836 3.221) 10.343 1.946 ( 0.458 -0.900 0.021) 1.009 2.029 ( 0.900 1.955 -0.292) 2.172 2.180 ( -1.624 -4.948 1.624) 5.455 2.251 ( -1.180 -8.230 3.729) 9.112 2.301 ( 9.970 3.574 2.008) 10.779 2.394 ( 9.186 -15.036 4.462) 18.176 2.605 ( 8.553 -6.589 0.794) 10.826 2.694 ( -3.683 3.415 0.703) 5.072 2.782 ( 0.902 -0.252 0.342) 0.998 2.942 ( 7.541 10.103 -2.000) 12.765 3.056 ( -0.972 3.085 5.211) 6.133 3.078 ( 6.487 8.214 -1.631) 10.593 3.576 ( 1.745 -14.677 2.141) 14.935 3.633 ( -4.187 -2.782 -0.275) 5.035 3.889 ( 2.476 11.873 0.588) 12.143 4.665 ( -3.838 8.495 0.233) 9.324 4.738 ( -7.406 -0.018 0.005) 7.406 4.924 ( 1.328 -4.117 -0.868) 4.412 5.016 ( -7.314 -5.125 -0.978) 8.985 5.146 ( -5.141 -1.534 -0.671) 5.407 5.683 ( -1.655 11.598 3.819) 12.322 6.708 ( 4.359 -13.013 14.552) 20.002 6.783 ( -2.248 -8.340 2.635) 9.030 7.215 ( -15.332 -5.818 2.990) 16.669 7.798 ( -13.437 3.572 -0.745) 13.924 7.969 ( 14.141 -3.594 0.867) 14.616 8.507 ( 4.657 9.351 6.646) 12.381 9.038 ( 6.324 -3.635 0.570) 7.317 9.167 ( -0.325 1.496 -0.892) 1.771 9.367 ( -3.909 -4.527 -0.780) 6.032 9.782 ( -3.676 6.482 0.338) 7.460 10.265 ( -3.862 -3.014 -1.802) 5.220 10.383 ( -0.735 1.074 0.674) 1.466 11.358 ( 0.641 0.043 2.233) 2.324 11.382 ( 2.273 0.250 1.884) 2.963 11.437 ( -0.242 -4.959 2.576) 5.594 11.907 ( -3.619 7.601 2.124) 8.682 12.009 ( 1.741 -3.377 -2.122) 4.352 12.140 ( 1.263 -0.215 0.162) 1.292 12.252 ( 0.780 -1.131 -1.129) 1.778 12.273 ( 2.026 0.208 0.052) 2.037 12.365 ( -1.410 -7.989 0.203) 8.115 12.647 ( 0.971 2.505 -0.362) 2.711 12.664 ( 1.622 3.286 -0.115) 3.667 12.762 ( -1.256 -4.305 0.632) 4.529 12.831 ( -1.904 6.072 -0.087) 6.365 12.946 ( -1.354 -0.263 1.250) 1.862 12.976 ( -2.353 -0.757 -0.496) 2.521 13.012 ( -0.981 0.739 0.667) 1.398 ======================= Grid point 43 (38/84) ======================= q-point: ( 0.10 -0.10 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.255 ( 15.099 16.826 0.000) 22.607 1.276 ( 6.823 9.963 0.000) 12.075 1.634 ( -4.720 -5.093 -0.000) 6.943 1.903 ( -0.461 -0.680 -0.000) 0.822 1.932 ( 2.034 -5.791 -0.000) 6.138 1.990 ( 0.906 1.887 0.000) 2.094 2.018 ( 1.139 -1.596 -0.000) 1.961 2.108 ( 15.446 15.063 0.000) 21.575 2.278 ( -8.622 8.407 0.000) 12.042 2.408 ( -7.246 -8.830 -0.000) 11.423 2.658 ( 5.699 6.247 0.000) 8.456 2.806 ( 3.437 0.712 -0.000) 3.510 2.844 ( 2.146 6.573 0.000) 6.914 2.883 ( 8.336 -18.175 -0.000) 19.995 3.009 ( 7.011 -5.282 -0.000) 8.778 3.047 ( -2.234 -2.466 -0.000) 3.328 3.175 ( 20.232 12.418 -0.000) 23.740 3.499 ( 11.981 -13.397 -0.000) 17.974 3.957 ( 6.416 3.000 -0.000) 7.083 3.964 ( 3.362 9.514 0.000) 10.091 4.441 ( -5.215 -10.362 -0.000) 11.600 4.446 ( -7.366 -2.479 0.000) 7.772 4.916 ( -10.666 1.507 0.000) 10.772 4.935 ( -10.145 4.552 0.000) 11.120 5.166 ( -0.886 9.525 0.000) 9.566 5.400 ( -2.030 -14.858 -0.000) 14.996 6.798 ( -13.507 1.643 0.000) 13.606 6.840 ( -13.725 -5.374 0.000) 14.739 7.269 ( -3.412 7.455 0.000) 8.199 7.472 ( -7.580 -7.920 -0.000) 10.963 8.336 ( 11.725 4.012 -0.000) 12.392 8.522 ( 6.781 -10.840 -0.000) 12.786 9.114 ( 1.308 -0.410 -0.000) 1.371 9.132 ( 2.308 -2.048 -0.000) 3.085 9.356 ( -7.110 7.005 0.000) 9.981 9.530 ( -7.823 -7.587 -0.000) 10.898 10.233 ( -5.017 4.719 0.000) 6.888 10.328 ( -3.001 -2.862 -0.000) 4.147 11.403 ( 2.248 0.891 -0.000) 2.419 11.440 ( 2.964 -2.136 -0.000) 3.653 11.541 ( -1.667 2.499 0.000) 3.004 11.688 ( -4.973 -9.164 -0.000) 10.427 12.107 ( 1.157 5.059 0.000) 5.190 12.162 ( 1.409 -1.410 -0.000) 1.993 12.271 ( -0.085 0.774 0.000) 0.779 12.285 ( 0.133 -0.890 -0.000) 0.900 12.494 ( -3.600 7.904 0.000) 8.685 12.569 ( -3.631 -7.555 -0.000) 8.382 12.621 ( 2.046 -1.209 -0.000) 2.376 12.653 ( 0.408 -2.675 -0.000) 2.706 12.804 ( -1.552 1.997 0.000) 2.529 12.914 ( -3.354 -1.234 0.000) 3.574 12.975 ( -0.082 1.987 0.000) 1.988 12.994 ( 0.523 -1.362 -0.000) 1.459 ======================= Grid point 44 (39/84) ======================= q-point: (-0.40 -0.10 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.501 ( 15.295 0.000 -7.326) 16.959 1.558 ( 15.131 0.000 -10.358) 18.336 1.671 ( -5.195 -0.000 2.818) 5.910 1.696 ( -7.256 -0.000 0.630) 7.284 1.968 ( 2.449 0.000 -2.022) 3.176 1.977 ( 1.177 0.000 -0.296) 1.214 2.036 ( 6.690 0.000 -0.750) 6.731 2.079 ( 0.058 0.000 -0.625) 0.628 2.433 ( 8.451 0.000 2.215) 8.736 2.520 ( -3.036 -0.000 -0.844) 3.152 2.566 ( 0.042 0.000 -4.993) 4.994 2.657 ( -3.078 -0.000 1.711) 3.521 2.787 ( 7.207 0.000 -1.147) 7.298 2.906 ( 2.588 -0.000 3.834) 4.626 3.164 ( 5.117 -0.000 5.481) 7.498 3.403 ( -2.592 -0.000 0.065) 2.593 3.547 ( 20.457 0.000 -4.059) 20.856 3.595 ( 4.892 0.000 2.655) 5.566 3.678 ( -8.911 -0.000 0.946) 8.961 4.240 ( -11.853 -0.000 4.735) 12.763 4.318 ( 28.973 0.000 -1.269) 29.001 4.320 ( -18.587 -0.000 -0.819) 18.605 4.701 ( -9.765 -0.000 0.305) 9.770 4.756 ( 4.860 0.000 0.959) 4.953 5.120 ( 4.347 0.000 0.223) 4.353 5.677 ( -3.985 -0.000 2.177) 4.541 6.395 ( -15.790 -0.000 0.134) 15.790 6.531 ( -18.153 -0.000 3.286) 18.448 6.911 ( 10.077 -0.000 13.363) 16.737 7.386 ( -5.998 -0.000 -3.751) 7.074 8.515 ( 14.561 0.000 -0.685) 14.577 8.637 ( 1.411 -0.000 3.587) 3.854 9.076 ( -7.196 -0.000 0.431) 7.208 9.208 ( 2.169 0.000 0.118) 2.172 9.407 ( 7.767 0.000 0.408) 7.778 9.601 ( -9.739 -0.000 0.645) 9.761 9.952 ( -6.968 -0.000 -2.650) 7.455 10.283 ( -5.871 -0.000 1.969) 6.192 11.401 ( 1.285 -0.000 1.363) 1.873 11.466 ( 4.418 0.000 3.229) 5.473 11.525 ( 3.282 0.000 -0.365) 3.303 11.859 ( -1.689 -0.000 0.583) 1.787 11.992 ( -3.659 -0.000 -0.602) 3.708 12.220 ( 3.330 0.000 0.925) 3.456 12.243 ( 2.183 0.000 -0.990) 2.398 12.250 ( -1.987 -0.000 -0.391) 2.026 12.387 ( 3.227 0.000 -0.901) 3.350 12.615 ( -3.722 -0.000 -0.211) 3.728 12.698 ( -3.255 -0.000 -0.422) 3.282 12.739 ( -5.595 -0.000 2.717) 6.220 12.801 ( 2.369 0.000 -0.263) 2.383 12.863 ( -2.616 -0.000 0.918) 2.772 12.876 ( 1.091 0.000 0.553) 1.223 12.980 ( 0.342 0.000 -1.298) 1.342 ======================= Grid point 45 (40/84) ======================= q-point: ( 0.10 -0.10 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.547 ( 5.321 -0.952 -0.000) 5.406 1.699 ( 8.129 4.513 -0.000) 9.297 1.868 ( -7.499 -9.397 -0.000) 12.022 1.906 ( 0.863 1.661 0.000) 1.871 1.956 ( 4.224 3.550 0.000) 5.518 1.986 ( -7.868 5.914 0.000) 9.843 2.044 ( 0.054 0.811 0.000) 0.813 2.080 ( 2.179 0.517 -0.000) 2.240 2.228 ( 10.012 -0.834 -0.000) 10.047 2.668 ( 2.688 -3.135 -0.000) 4.129 2.674 ( -4.774 -2.471 0.000) 5.376 2.731 ( 5.189 6.565 0.000) 8.368 2.792 ( -5.134 -0.176 0.000) 5.138 2.993 ( -1.882 5.536 0.000) 5.847 3.110 ( 8.935 1.351 -0.000) 9.037 3.157 ( 7.055 -5.018 -0.000) 8.657 3.523 ( -10.258 -4.060 0.000) 11.033 3.596 ( -8.332 1.422 0.000) 8.453 4.139 ( -0.312 -4.719 -0.000) 4.729 4.174 ( -1.838 -5.453 -0.000) 5.755 4.309 ( 2.020 -8.991 -0.000) 9.215 4.434 ( -2.956 4.106 0.000) 5.059 4.851 ( 16.314 -1.060 -0.000) 16.348 4.860 ( 14.967 2.793 -0.000) 15.225 5.240 ( 6.233 -2.495 -0.000) 6.714 5.353 ( 3.685 10.095 0.000) 10.747 6.022 ( -22.481 -1.340 0.000) 22.521 6.059 ( -21.452 2.188 0.000) 21.563 7.259 ( 4.209 -11.010 -0.000) 11.787 7.352 ( 0.219 1.935 0.000) 1.947 8.649 ( 6.678 -2.433 -0.000) 7.108 8.733 ( 8.732 1.735 -0.000) 8.903 9.019 ( -8.974 -4.994 0.000) 10.270 9.129 ( -11.037 8.496 0.000) 13.928 9.187 ( 2.563 1.265 -0.000) 2.858 9.315 ( 2.839 5.578 0.000) 6.259 10.075 ( -3.569 -3.990 -0.000) 5.353 10.081 ( -5.608 1.327 0.000) 5.763 11.443 ( -0.565 -3.369 -0.000) 3.416 11.511 ( -2.354 3.036 0.000) 3.842 11.578 ( 6.477 -1.757 -0.000) 6.711 11.665 ( 6.861 5.075 -0.000) 8.534 11.965 ( -6.433 -3.774 0.000) 7.459 12.045 ( -7.798 4.512 0.000) 9.009 12.233 ( -0.119 0.132 0.000) 0.178 12.282 ( -0.576 3.548 0.000) 3.594 12.433 ( 1.551 -2.474 -0.000) 2.920 12.513 ( -0.765 1.154 0.000) 1.384 12.681 ( 0.882 -1.610 -0.000) 1.835 12.698 ( 0.833 2.075 0.000) 2.236 12.735 ( -1.772 -1.098 0.000) 2.085 12.784 ( -1.274 0.884 0.000) 1.551 13.004 ( 0.767 -1.308 -0.000) 1.516 13.059 ( 1.863 -1.313 -0.000) 2.279 ======================= Grid point 46 (41/84) ======================= q-point: (-0.40 -0.10 0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.593 ( -3.928 4.432 -0.067) 5.922 1.593 ( 3.928 4.432 0.067) 5.922 1.944 ( -5.150 -3.884 0.125) 6.452 1.944 ( 5.151 -3.884 -0.125) 6.452 1.977 ( -3.172 -0.606 0.894) 3.351 1.977 ( 3.171 -0.606 -0.893) 3.349 2.068 ( -2.281 -3.323 -0.907) 4.132 2.068 ( 2.281 -3.323 0.908) 4.132 2.440 ( -8.958 6.519 -1.729) 11.213 2.440 ( 8.958 6.519 1.729) 11.213 2.709 ( 5.667 -3.463 -3.147) 7.349 2.709 ( -5.667 -3.463 3.147) 7.349 3.007 ( -5.508 -7.100 -3.495) 9.642 3.007 ( 5.507 -7.100 3.496) 9.641 3.226 ( -12.626 1.478 0.858) 12.741 3.226 ( 12.626 1.479 -0.858) 12.741 3.417 ( -8.051 1.202 -1.917) 8.364 3.417 ( 8.051 1.202 1.918) 8.363 4.026 ( 1.391 11.385 -4.059) 12.166 4.026 ( -1.391 11.384 4.059) 12.166 4.226 ( -8.866 2.087 -2.265) 9.386 4.226 ( 8.865 2.088 2.266) 9.385 5.154 ( -1.900 -5.630 -0.400) 5.956 5.154 ( 1.900 -5.630 0.400) 5.956 5.496 ( -19.192 -2.429 -0.495) 19.352 5.496 ( 19.192 -2.429 0.496) 19.351 5.768 ( -12.585 -2.391 -0.097) 12.810 5.768 ( 12.585 -2.391 0.097) 12.811 7.265 ( -4.488 3.975 -3.895) 7.150 7.265 ( 4.488 3.975 3.895) 7.150 8.749 ( -4.707 1.104 -0.293) 4.844 8.749 ( 4.707 1.104 0.293) 4.844 9.076 ( -10.889 -6.367 0.196) 12.615 9.076 ( 10.889 -6.367 -0.196) 12.615 9.356 ( -5.128 -3.051 -1.373) 6.123 9.356 ( 5.128 -3.051 1.373) 6.123 10.001 ( -5.569 1.243 1.553) 5.914 10.001 ( 5.569 1.242 -1.553) 5.914 11.474 ( -2.623 -0.798 -1.754) 3.254 11.474 ( 2.622 -0.798 1.754) 3.254 11.725 ( -7.212 -0.626 -0.492) 7.256 11.725 ( 7.212 -0.626 0.492) 7.256 11.974 ( -7.919 -3.392 0.598) 8.636 11.974 ( 7.919 -3.392 -0.598) 8.636 12.328 ( -2.330 -4.517 -1.074) 5.195 12.328 ( 2.330 -4.517 1.074) 5.195 12.460 ( -4.037 0.187 -0.290) 4.051 12.460 ( 4.037 0.186 0.290) 4.051 12.641 ( 0.335 4.005 -0.551) 4.056 12.641 ( -0.335 4.005 0.552) 4.056 12.788 ( -0.795 -2.086 -0.391) 2.266 12.788 ( 0.795 -2.087 0.392) 2.267 13.005 ( -0.704 2.309 -0.907) 2.578 13.005 ( 0.704 2.309 0.907) 2.579 ======================= Grid point 48 (42/84) ======================= q-point: ( 0.10 -0.10 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.564 ( -0.764 0.363 0.000) 0.846 1.642 ( -11.759 3.014 0.000) 12.139 1.724 ( 6.509 -6.727 -0.000) 9.360 1.742 ( -15.380 -3.849 0.000) 15.854 1.940 ( -1.263 1.763 0.000) 2.169 2.003 ( -1.230 -0.996 0.000) 1.583 2.075 ( -1.062 -0.358 0.000) 1.121 2.230 ( 6.989 5.752 0.000) 9.052 2.305 ( -8.752 -3.317 0.000) 9.359 2.416 ( -8.504 5.044 0.000) 9.887 2.603 ( 7.766 -6.423 -0.000) 10.078 2.783 ( -2.185 -6.930 -0.000) 7.266 2.940 ( -8.443 4.521 0.000) 9.577 2.958 ( -1.819 7.533 0.000) 7.750 3.165 ( 5.312 7.068 0.000) 8.842 3.345 ( -3.969 2.201 0.000) 4.539 3.529 ( 7.850 1.252 -0.000) 7.949 3.567 ( 10.463 -5.742 -0.000) 11.935 3.919 ( -2.337 -16.174 -0.000) 16.342 4.169 ( -0.579 -3.503 -0.000) 3.550 4.189 ( 5.435 -3.888 -0.000) 6.683 4.392 ( 12.719 0.653 -0.000) 12.736 4.928 ( -27.206 3.156 0.000) 27.388 4.981 ( -15.239 4.192 0.000) 15.805 5.198 ( -5.287 1.770 0.000) 5.575 5.531 ( 1.185 8.781 0.000) 8.861 6.024 ( 22.072 -1.162 -0.000) 22.103 6.173 ( 22.227 4.366 -0.000) 22.652 7.274 ( 4.189 -6.780 -0.000) 7.970 7.296 ( -3.471 -0.422 0.000) 3.497 8.695 ( -1.693 0.664 0.000) 1.819 8.741 ( -8.259 -0.478 0.000) 8.273 8.974 ( 3.338 1.963 -0.000) 3.872 9.279 ( -5.325 1.135 0.000) 5.445 9.301 ( 11.267 7.727 -0.000) 13.662 9.394 ( 1.000 6.714 0.000) 6.788 9.916 ( 0.706 -5.809 -0.000) 5.852 10.174 ( 7.464 1.860 -0.000) 7.693 11.464 ( -2.277 1.259 0.000) 2.602 11.491 ( 2.901 -0.273 -0.000) 2.914 11.619 ( -5.126 0.525 0.000) 5.153 11.790 ( -2.519 6.804 0.000) 7.256 11.911 ( 5.150 -2.147 -0.000) 5.580 12.140 ( 6.850 2.994 -0.000) 7.476 12.295 ( -3.356 2.530 0.000) 4.203 12.330 ( 0.111 4.371 0.000) 4.372 12.381 ( -4.375 -3.908 -0.000) 5.866 12.530 ( 4.199 4.002 0.000) 5.801 12.610 ( 1.450 -4.614 -0.000) 4.837 12.741 ( 4.328 -2.240 -0.000) 4.874 12.786 ( -1.240 4.170 0.000) 4.350 12.795 ( 0.367 2.651 0.000) 2.676 12.971 ( -1.045 -1.668 -0.000) 1.968 12.994 ( -1.608 -4.608 -0.000) 4.881 ======================= Grid point 49 (43/84) ======================= q-point: ( 0.60 -0.10 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.500 ( -5.419 0.691 3.773) 6.639 1.531 ( -1.385 -2.253 -2.185) 3.431 1.624 ( -13.073 7.411 4.469) 15.678 1.795 ( -9.076 -9.184 -1.006) 12.951 2.001 ( -0.522 1.352 0.745) 1.630 2.028 ( 0.034 -0.156 -0.343) 0.378 2.036 ( 8.011 8.231 -0.168) 11.488 2.206 ( 6.400 -6.544 -2.168) 9.406 2.326 ( -1.899 4.171 -1.860) 4.946 2.377 ( -1.781 -1.141 7.157) 7.463 2.703 ( -3.555 2.820 -1.966) 4.945 2.754 ( 1.469 -0.642 -1.444) 2.158 2.857 ( -1.019 4.507 -0.792) 4.688 2.944 ( -0.217 -1.070 2.363) 2.603 3.044 ( -2.543 -4.685 -0.018) 5.331 3.085 ( -5.450 -5.603 -2.619) 8.244 3.560 ( -9.675 7.263 -0.131) 12.098 3.677 ( -4.287 -3.384 -0.985) 5.550 4.092 ( -12.897 11.866 0.016) 17.526 4.169 ( -11.662 1.146 -0.217) 11.720 4.266 ( 7.459 -1.730 -0.760) 7.694 4.361 ( 1.045 -9.261 0.181) 9.321 4.736 ( 6.048 3.818 0.033) 7.152 4.771 ( 4.767 0.617 -0.130) 4.809 5.167 ( -1.018 6.022 0.380) 6.119 5.357 ( 1.707 -12.064 -0.244) 12.186 6.446 ( 20.015 1.535 -0.546) 20.081 6.480 ( 20.139 -1.967 -0.737) 20.249 7.223 ( -2.964 10.689 -2.057) 11.281 7.372 ( 1.438 -4.272 -0.850) 4.587 8.546 ( -9.816 1.559 0.188) 9.940 8.576 ( -5.025 -1.659 -1.913) 5.627 9.137 ( 0.201 1.567 -0.089) 1.582 9.210 ( -3.621 -5.928 0.943) 7.010 9.216 ( 6.569 4.100 0.103) 7.744 9.347 ( 10.187 -8.123 -0.308) 13.032 10.146 ( 5.726 5.135 0.988) 7.755 10.223 ( 5.707 -2.909 -1.027) 6.487 11.452 ( -1.574 4.307 0.204) 4.590 11.504 ( -1.471 1.565 -1.104) 2.415 11.515 ( -4.353 -0.941 0.213) 4.459 11.591 ( 2.333 -8.285 -0.652) 8.632 12.081 ( 4.351 4.091 -0.039) 5.973 12.162 ( 2.747 -3.804 -0.007) 4.693 12.252 ( 1.352 0.978 -0.135) 1.674 12.284 ( 0.563 -2.387 0.264) 2.467 12.432 ( 0.279 5.290 -0.737) 5.348 12.523 ( 2.489 -4.379 0.853) 5.109 12.658 ( -0.963 -0.891 0.092) 1.316 12.671 ( -1.744 -2.235 -0.079) 2.836 12.793 ( 1.631 1.644 0.697) 2.418 12.817 ( 3.368 -0.622 -1.140) 3.610 12.995 ( -1.636 1.589 0.234) 2.292 13.007 ( -1.286 0.462 -0.166) 1.377 ======================= Grid point 50 (44/84) ======================= q-point: ( 0.10 -0.10 -0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.865 ( -23.103 -0.000 0.000) 23.103 0.912 ( -22.348 -0.000 0.000) 22.348 1.626 ( -25.066 -0.000 0.000) 25.066 1.877 ( 9.438 0.000 -0.000) 9.438 1.912 ( -0.161 -0.000 0.000) 0.161 1.943 ( -1.217 -0.000 0.000) 1.217 1.947 ( 9.038 0.000 -0.000) 9.038 2.062 ( 0.022 0.000 -0.000) 0.022 2.333 ( -3.288 -0.000 0.000) 3.288 2.377 ( -3.445 -0.000 0.000) 3.445 2.598 ( -9.455 -0.000 0.000) 9.455 2.688 ( 5.431 0.000 -0.000) 5.431 2.747 ( 1.810 0.000 -0.000) 1.810 2.876 ( -26.434 -0.000 0.000) 26.434 3.092 ( 5.419 0.000 -0.000) 5.419 3.251 ( -4.023 -0.000 0.000) 4.023 3.455 ( 2.098 0.000 -0.000) 2.098 3.518 ( -6.835 -0.000 0.000) 6.835 3.594 ( -28.950 -0.000 0.000) 28.950 3.981 ( 6.908 0.000 -0.000) 6.908 4.529 ( 8.064 0.000 -0.000) 8.064 4.628 ( 15.950 0.000 -0.000) 15.950 4.740 ( 1.221 0.000 -0.000) 1.221 4.930 ( 10.743 0.000 -0.000) 10.743 5.028 ( -4.462 -0.000 0.000) 4.462 5.865 ( 6.539 0.000 -0.000) 6.539 6.620 ( 6.155 0.000 -0.000) 6.155 6.969 ( 16.427 0.000 -0.000) 16.427 7.095 ( -5.442 -0.000 0.000) 5.442 7.479 ( 13.974 0.000 -0.000) 13.974 8.221 ( -14.382 -0.000 0.000) 14.382 8.751 ( 1.830 0.000 -0.000) 1.830 9.178 ( -0.824 -0.000 0.000) 0.824 9.210 ( 6.036 0.000 -0.000) 6.036 9.226 ( -12.271 -0.000 0.000) 12.271 9.778 ( 6.757 0.000 -0.000) 6.757 10.032 ( 7.582 0.000 -0.000) 7.582 10.398 ( 1.905 0.000 -0.000) 1.905 11.392 ( -1.735 -0.000 0.000) 1.735 11.470 ( -2.370 -0.000 0.000) 2.370 11.533 ( 0.021 0.000 -0.000) 0.021 11.956 ( -3.407 -0.000 0.000) 3.407 11.969 ( 6.210 0.000 -0.000) 6.210 12.185 ( -2.483 -0.000 0.000) 2.483 12.205 ( 0.771 0.000 -0.000) 0.771 12.241 ( -1.256 -0.000 0.000) 1.256 12.321 ( -1.984 -0.000 0.000) 1.984 12.677 ( 2.615 0.000 -0.000) 2.615 12.711 ( -3.976 -0.000 0.000) 3.976 12.813 ( 3.822 0.000 -0.000) 3.822 12.862 ( 0.514 0.000 -0.000) 0.514 12.887 ( 4.938 0.000 -0.000) 4.938 12.914 ( 0.103 0.000 -0.000) 0.103 12.995 ( 3.541 0.000 -0.000) 3.541 ======================= Grid point 52 (45/84) ======================= q-point: (-0.13 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.354 ( 0.000 0.000 -20.155) 20.155 0.452 ( 0.000 0.000 -24.728) 24.728 0.698 ( 0.000 0.000 -38.019) 38.019 1.906 ( -0.000 -0.000 2.738) 2.738 1.918 ( 0.000 0.000 -0.199) 0.199 2.054 ( -0.000 -0.000 0.716) 0.716 2.146 ( -0.000 -0.000 1.331) 1.331 2.216 ( -0.000 -0.000 1.019) 1.019 2.253 ( -0.000 -0.000 6.277) 6.277 2.274 ( -0.000 -0.000 4.865) 4.865 2.297 ( 0.000 0.000 -3.033) 3.033 2.315 ( -0.000 -0.000 3.087) 3.087 2.773 ( 0.000 0.000 -0.004) 0.004 2.787 ( -0.000 -0.000 1.098) 1.098 2.915 ( 0.000 0.000 -5.039) 5.039 3.151 ( -0.000 -0.000 1.310) 1.310 3.242 ( -0.000 -0.000 4.363) 4.363 3.346 ( -0.000 -0.000 1.023) 1.023 3.528 ( 0.000 0.000 -1.984) 1.984 4.171 ( 0.000 0.000 -0.287) 0.287 4.657 ( -0.000 -0.000 1.204) 1.204 4.797 ( 0.000 0.000 -0.245) 0.245 4.954 ( 0.000 0.000 -0.427) 0.427 4.990 ( 0.000 0.000 -2.023) 2.023 5.165 ( 0.000 0.000 -0.411) 0.411 5.956 ( -0.000 -0.000 5.201) 5.201 6.674 ( 0.000 0.000 -0.298) 0.298 6.838 ( -0.000 -0.000 14.249) 14.249 7.396 ( -0.000 -0.000 2.363) 2.363 7.786 ( -0.000 -0.000 1.388) 1.388 7.968 ( 0.000 0.000 -0.723) 0.723 8.739 ( -0.000 -0.000 5.675) 5.675 8.823 ( 0.000 0.000 -0.446) 0.446 9.175 ( 0.000 0.000 -0.337) 0.337 9.348 ( 0.000 0.000 -0.565) 0.565 9.894 ( -0.000 -0.000 0.424) 0.424 10.224 ( 0.000 0.000 -2.289) 2.289 10.421 ( -0.000 -0.000 0.726) 0.726 11.362 ( 0.000 0.000 -0.566) 0.566 11.401 ( -0.000 -0.000 1.697) 1.697 11.494 ( -0.000 -0.000 6.009) 6.009 11.891 ( 0.000 0.000 -2.685) 2.685 12.105 ( -0.000 -0.000 3.009) 3.009 12.138 ( -0.000 -0.000 0.408) 0.408 12.203 ( 0.000 0.000 -0.759) 0.759 12.235 ( 0.000 0.000 -1.483) 1.483 12.241 ( 0.000 0.000 -0.093) 0.093 12.641 ( 0.000 0.000 -1.421) 1.421 12.679 ( -0.000 -0.000 1.695) 1.695 12.719 ( -0.000 -0.000 0.377) 0.377 12.915 ( 0.000 0.000 -1.244) 1.244 12.939 ( 0.000 0.000 -0.365) 0.365 12.998 ( -0.000 -0.000 0.056) 0.056 13.055 ( -0.000 -0.000 1.338) 1.338 ======================= Grid point 53 (46/84) ======================= q-point: ( 0.38 -0.12 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.434 ( 4.580 15.095 2.199) 15.927 1.446 ( 3.484 11.098 1.305) 11.705 1.522 ( -0.474 -7.993 -8.467) 11.654 1.561 ( 1.973 -2.851 -12.447) 12.921 1.966 ( 0.772 -1.237 0.073) 1.460 1.999 ( 1.281 1.143 1.003) 1.989 2.015 ( 4.691 -3.636 2.387) 6.397 2.112 ( 11.165 9.856 2.356) 15.078 2.310 ( 12.525 -12.484 4.963) 18.368 2.382 ( -5.960 -8.982 1.534) 10.888 2.566 ( -6.172 4.807 -1.020) 7.889 2.673 ( 6.593 -3.204 0.623) 7.357 2.714 ( 3.359 2.387 0.483) 4.149 2.802 ( 7.083 5.265 -2.652) 9.216 2.833 ( 3.874 -7.897 -1.629) 8.946 2.975 ( 4.790 -11.570 4.253) 13.225 3.035 ( -1.015 0.071 -3.244) 3.400 3.335 ( -0.175 18.869 2.074) 18.984 3.834 ( 1.579 -11.472 1.698) 11.704 3.947 ( 1.880 -5.424 -1.310) 5.888 4.485 ( -3.179 6.031 1.259) 6.933 4.606 ( -4.327 8.926 -1.472) 10.028 5.079 ( -6.961 -2.755 0.435) 7.499 5.147 ( -3.945 -8.541 -0.439) 9.418 5.170 ( -3.459 -3.086 -0.082) 4.636 5.420 ( -1.119 12.092 0.316) 12.148 6.857 ( -0.440 -11.848 1.910) 12.009 6.872 ( -1.880 -6.951 2.020) 7.479 7.409 ( -16.195 -17.316 0.669) 23.719 7.660 ( -14.752 9.658 0.820) 17.652 8.073 ( 14.598 -9.170 0.208) 17.240 8.237 ( 11.472 8.724 2.064) 14.559 9.079 ( 1.946 -1.439 0.302) 2.440 9.148 ( -0.827 2.354 -0.872) 2.643 9.499 ( -4.121 -7.205 -0.605) 8.323 9.629 ( -3.939 8.396 0.388) 9.282 10.328 ( -2.296 -1.778 -0.374) 2.928 10.353 ( -1.539 1.369 0.219) 2.071 11.355 ( 1.037 -2.312 0.482) 2.580 11.358 ( 2.038 -0.645 0.743) 2.263 11.561 ( -1.750 -9.865 0.110) 10.020 11.713 ( -2.696 8.486 1.053) 8.966 12.096 ( 1.347 -2.680 -0.413) 3.028 12.139 ( 1.550 1.081 -0.138) 1.894 12.271 ( 1.075 0.056 0.032) 1.077 12.276 ( 0.397 0.314 -0.355) 0.618 12.493 ( -1.884 -6.861 1.064) 7.194 12.605 ( 0.563 2.330 -0.664) 2.487 12.630 ( 0.094 0.748 -0.348) 0.830 12.709 ( -2.713 6.731 -0.159) 7.259 12.863 ( -0.729 -5.846 -0.620) 5.924 12.886 ( -1.343 2.143 1.628) 3.008 12.990 ( -0.844 0.531 -0.129) 1.005 13.004 ( -0.840 0.230 -0.322) 0.929 ======================= Grid point 55 (47/84) ======================= q-point: (-0.62 -0.12 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.527 ( 1.365 1.069 1.099) 2.053 1.614 ( 5.149 4.540 -2.196) 7.207 1.719 ( 9.589 0.445 -11.296) 14.824 1.831 ( -7.154 -9.054 -0.129) 11.540 1.948 ( 4.508 4.599 -0.421) 6.454 2.004 ( 2.374 -0.221 -1.121) 2.635 2.059 ( 0.839 0.861 2.574) 2.841 2.089 ( 1.651 -3.298 2.740) 4.594 2.392 ( -2.970 3.989 -0.408) 4.990 2.440 ( 3.856 -1.798 1.248) 4.434 2.653 ( 5.524 0.905 -1.821) 5.886 2.704 ( -1.667 -3.138 0.033) 3.554 2.820 ( 2.679 -0.706 -0.724) 2.864 2.908 ( 4.787 -3.704 -1.340) 6.199 3.063 ( 3.190 0.802 4.523) 5.592 3.271 ( -3.688 11.847 -0.381) 12.413 3.457 ( 11.642 0.274 1.536) 11.746 3.664 ( -0.810 -1.498 0.672) 1.830 3.832 ( 14.761 -13.819 -0.406) 20.225 4.152 ( 4.207 0.086 0.910) 4.305 4.311 ( -15.062 2.404 -0.205) 15.254 4.424 ( 9.789 -3.383 1.357) 10.446 4.677 ( -9.810 -0.700 -1.145) 9.902 4.734 ( 0.503 -0.271 1.278) 1.400 5.126 ( 3.590 -0.690 -0.001) 3.655 5.557 ( -1.947 8.378 0.857) 8.644 6.407 ( -17.092 -1.205 0.353) 17.138 6.478 ( -17.867 0.488 1.565) 17.943 6.857 ( 10.327 -15.884 6.810) 20.133 7.422 ( -4.310 2.141 -0.911) 4.898 8.525 ( 13.546 -0.158 -0.124) 13.547 8.561 ( 4.000 1.297 2.303) 4.795 9.103 ( -8.118 -3.135 -0.193) 8.705 9.190 ( 1.108 1.403 0.164) 1.795 9.347 ( 6.962 5.303 -0.017) 8.751 9.503 ( -9.998 7.541 0.142) 12.524 10.059 ( -6.486 -5.366 -1.239) 8.509 10.239 ( -6.129 1.172 1.150) 6.346 11.392 ( 0.482 -1.685 0.576) 1.845 11.437 ( 5.074 -2.078 1.712) 5.744 11.527 ( 4.207 0.323 -0.178) 4.223 11.753 ( -1.030 8.460 0.408) 8.532 12.022 ( -4.511 -2.046 -0.254) 4.960 12.204 ( 1.889 0.587 0.352) 2.009 12.245 ( -3.463 0.449 0.004) 3.492 12.319 ( 1.730 -3.664 -0.386) 4.070 12.359 ( 1.545 2.574 -0.323) 3.020 12.616 ( -4.805 4.338 0.014) 6.474 12.661 ( -2.296 -2.127 0.024) 3.129 12.736 ( 1.892 4.137 -0.434) 4.570 12.765 ( -2.133 -1.342 0.223) 2.529 12.805 ( -1.106 1.033 1.208) 1.936 12.941 ( 0.501 -3.914 0.269) 3.955 13.002 ( 0.846 -0.287 -0.618) 1.087 ======================= Grid point 56 (48/84) ======================= q-point: (-0.13 -0.12 0.53) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.578 ( 7.564 0.232 -1.431) 7.701 1.623 ( 5.757 0.402 0.209) 5.775 1.847 ( 8.061 5.465 -0.291) 9.744 1.863 ( -5.727 7.570 -0.386) 9.500 1.920 ( 2.125 -1.899 -0.951) 3.004 2.010 ( 1.014 0.634 0.858) 1.472 2.058 ( -6.174 -6.885 0.980) 9.299 2.065 ( -1.424 -3.018 0.947) 3.469 2.320 ( 9.708 -2.141 -5.771) 11.495 2.499 ( 6.267 7.978 3.641) 10.779 2.689 ( -6.287 1.361 0.622) 6.463 2.784 ( -1.359 -5.097 1.090) 5.387 2.844 ( -0.577 -3.258 -2.771) 4.315 2.904 ( 0.824 2.101 0.676) 2.356 3.108 ( 5.126 0.631 -0.687) 5.210 3.253 ( 6.710 -5.294 1.800) 8.735 3.540 ( -9.543 3.251 0.735) 10.108 3.600 ( -10.749 -2.472 -0.370) 11.036 4.179 ( -0.672 4.742 0.642) 4.833 4.212 ( -1.578 -1.139 0.707) 2.071 4.281 ( 3.298 10.795 -0.359) 11.294 4.395 ( -3.887 -0.736 -0.662) 4.011 4.860 ( 16.829 -1.730 0.469) 16.925 4.894 ( 14.001 -4.025 0.134) 14.569 5.211 ( 6.734 3.684 -0.561) 7.696 5.354 ( 2.481 -8.866 -0.023) 9.206 6.033 ( -22.468 0.606 0.217) 22.477 6.076 ( -22.253 -4.083 0.324) 22.627 7.307 ( 2.478 2.966 0.869) 3.961 7.363 ( -1.077 0.089 0.146) 1.090 8.692 ( 5.088 1.459 0.756) 5.347 8.719 ( 8.779 -3.119 -0.313) 9.321 8.995 ( -9.134 4.716 -0.413) 10.288 9.145 ( -10.677 -7.817 0.288) 13.236 9.249 ( 3.460 -1.639 0.630) 3.880 9.251 ( 2.161 -5.188 -0.613) 5.653 10.032 ( -3.577 4.563 -0.752) 5.846 10.126 ( -5.632 -2.172 0.803) 6.090 11.458 ( 0.233 1.663 0.232) 1.695 11.494 ( -2.634 -1.139 -0.384) 2.896 11.610 ( 5.941 0.704 0.542) 6.007 11.654 ( 5.408 -6.115 -0.118) 8.164 11.965 ( -6.613 3.562 0.031) 7.511 12.055 ( -7.547 -5.145 0.179) 9.136 12.251 ( 0.390 -0.658 0.333) 0.835 12.260 ( -0.999 -2.606 -0.396) 2.819 12.462 ( 1.729 3.477 0.522) 3.918 12.480 ( -0.824 -1.893 -0.600) 2.150 12.667 ( 0.441 1.536 -0.212) 1.612 12.715 ( 1.996 -2.585 0.351) 3.285 12.759 ( -1.227 -0.567 -0.145) 1.359 12.765 ( -2.966 0.404 0.287) 3.007 13.012 ( 1.074 1.227 -0.866) 1.847 13.050 ( 1.662 1.575 0.802) 2.426 ======================= Grid point 57 (49/84) ======================= q-point: ( 0.38 -0.12 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.537 ( 1.109 0.000 0.459) 1.200 1.557 ( 0.794 0.000 -0.429) 0.902 1.938 ( -5.789 -0.000 0.879) 5.855 1.976 ( -3.029 -0.000 -1.176) 3.249 2.007 ( -1.159 -0.000 -0.350) 1.211 2.009 ( -4.241 -0.000 -0.127) 4.243 2.101 ( -3.566 -0.000 1.722) 3.960 2.154 ( 7.934 0.000 -0.682) 7.964 2.308 ( 9.486 0.000 2.025) 9.699 2.379 ( -6.334 -0.000 -1.136) 6.435 2.729 ( -2.544 -0.000 0.964) 2.721 2.749 ( -6.509 -0.000 0.253) 6.514 3.065 ( 15.310 0.000 0.653) 15.324 3.148 ( -3.908 0.000 -3.900) 5.521 3.239 ( -14.254 -0.000 -0.182) 14.255 3.259 ( 4.487 0.000 -0.327) 4.499 3.321 ( 9.750 0.000 2.680) 10.111 3.393 ( -2.049 -0.000 -0.875) 2.227 3.803 ( -2.707 -0.000 4.159) 4.963 3.980 ( 3.904 0.000 -3.585) 5.300 4.170 ( 10.768 0.000 1.767) 10.912 4.241 ( -9.602 -0.000 -1.302) 9.690 5.210 ( -2.362 -0.000 0.066) 2.363 5.232 ( 4.370 0.000 -0.969) 4.476 5.518 ( 26.869 0.000 0.299) 26.871 5.531 ( -27.256 -0.000 -0.279) 27.258 5.784 ( -16.474 -0.000 0.222) 16.476 5.799 ( 17.813 0.000 -0.466) 17.819 7.117 ( 7.442 0.000 4.773) 8.841 7.315 ( -3.163 0.000 -3.950) 5.060 8.739 ( 4.067 0.000 0.149) 4.069 8.743 ( -3.414 -0.000 -0.050) 3.414 9.147 ( -11.991 -0.000 0.042) 11.991 9.150 ( 12.849 0.000 -0.078) 12.849 9.361 ( 5.838 0.000 0.797) 5.893 9.400 ( -6.319 -0.000 -0.886) 6.381 9.962 ( -7.226 -0.000 1.203) 7.325 10.020 ( 7.822 0.000 -1.334) 7.934 11.444 ( 2.939 0.000 1.818) 3.455 11.521 ( -2.691 -0.000 -1.555) 3.108 11.720 ( 8.470 0.000 0.494) 8.485 11.740 ( -7.209 -0.000 -0.387) 7.219 12.001 ( -7.517 -0.000 0.557) 7.538 12.027 ( 7.732 0.000 -0.603) 7.755 12.357 ( 2.612 0.000 0.469) 2.654 12.383 ( -1.310 -0.000 -0.794) 1.531 12.495 ( -1.198 -0.000 0.102) 1.202 12.513 ( -3.323 -0.000 -0.657) 3.387 12.525 ( -0.835 -0.000 1.784) 1.970 12.590 ( 4.478 0.000 -1.132) 4.618 12.812 ( 0.398 0.000 -0.124) 0.417 12.824 ( 0.326 0.000 -0.875) 0.934 12.965 ( 1.107 -0.000 0.887) 1.419 12.982 ( -2.092 -0.000 -0.004) 2.092 ======================= Grid point 62 (50/84) ======================= q-point: (-0.35 -0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.908 ( -0.000 -15.565 -19.154) 24.681 0.966 ( -0.000 -8.944 -22.418) 24.137 1.578 ( -0.000 -17.036 -22.630) 28.325 1.756 ( 0.000 9.857 4.626) 10.889 1.882 ( 0.000 10.460 5.502) 11.819 1.955 ( 0.000 2.514 2.136) 3.299 2.007 ( 0.000 1.758 -0.054) 1.758 2.129 ( -0.000 -0.115 1.544) 1.548 2.185 ( -0.000 -1.204 5.509) 5.639 2.310 ( -0.000 -16.298 6.137) 17.415 2.358 ( -0.000 -9.391 2.430) 9.700 2.478 ( -0.000 -7.505 0.592) 7.529 2.747 ( 0.000 2.600 -0.102) 2.602 2.754 ( 0.000 1.611 0.198) 1.623 2.864 ( 0.000 11.250 -4.487) 12.112 3.024 ( 0.000 5.762 -2.235) 6.180 3.075 ( 0.000 3.304 6.839) 7.595 3.556 ( -0.000 -16.758 2.185) 16.900 3.698 ( -0.000 -10.483 -2.523) 10.783 3.848 ( 0.000 23.477 2.155) 23.576 4.702 ( 0.000 8.530 0.229) 8.533 4.840 ( 0.000 10.878 -1.223) 10.947 4.877 ( -0.000 -15.792 0.040) 15.792 5.091 ( -0.000 -4.503 -1.234) 4.669 5.203 ( -0.000 -1.409 -1.071) 1.770 5.699 ( 0.000 11.944 4.280) 12.687 6.662 ( -0.000 -14.877 16.089) 21.913 6.803 ( -0.000 -8.622 2.650) 9.020 7.414 ( -0.000 -7.880 2.465) 8.256 7.781 ( -0.000 -2.415 1.344) 2.763 7.961 ( 0.000 2.301 -0.763) 2.424 8.437 ( 0.000 14.168 7.318) 15.946 8.974 ( -0.000 -7.192 0.961) 7.256 9.171 ( 0.000 1.322 -0.998) 1.656 9.405 ( -0.000 -4.537 -0.876) 4.621 9.817 ( 0.000 6.151 0.374) 6.163 10.303 ( -0.000 -2.331 -1.807) 2.949 10.389 ( 0.000 0.992 0.480) 1.102 11.353 ( 0.000 0.059 2.518) 2.519 11.360 ( 0.000 0.066 2.249) 2.250 11.440 ( -0.000 -5.547 2.517) 6.091 11.948 ( 0.000 7.995 2.828) 8.480 11.989 ( -0.000 -3.668 -2.572) 4.480 12.127 ( -0.000 -0.015 0.137) 0.138 12.243 ( -0.000 -1.184 -1.344) 1.791 12.248 ( -0.000 -0.493 -0.051) 0.496 12.379 ( -0.000 -8.379 0.352) 8.387 12.637 ( 0.000 1.994 0.351) 2.025 12.644 ( 0.000 2.022 -1.230) 2.367 12.775 ( -0.000 -4.191 0.995) 4.307 12.850 ( 0.000 5.711 -0.348) 5.722 12.958 ( -0.000 -0.308 0.884) 0.936 13.003 ( -0.000 -0.386 -0.308) 0.494 13.021 ( 0.000 1.271 0.924) 1.571 ======================= Grid point 63 (51/84) ======================= q-point: ( 0.15 -0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.013 ( 9.322 21.433 0.000) 23.373 1.104 ( 11.885 16.792 0.000) 20.573 1.724 ( 0.256 0.596 0.000) 0.648 1.776 ( 9.668 13.894 0.000) 16.927 1.920 ( 1.021 -8.354 -0.000) 8.416 1.921 ( -1.428 -0.508 0.000) 1.516 1.973 ( 0.837 1.798 0.000) 1.983 2.002 ( 0.456 -2.503 -0.000) 2.544 2.443 ( -7.879 6.954 0.000) 10.509 2.516 ( 3.823 2.408 -0.000) 4.518 2.549 ( -3.591 1.641 0.000) 3.948 2.565 ( 18.409 -16.980 -0.000) 25.044 2.707 ( 5.609 1.207 -0.000) 5.738 2.781 ( 4.867 0.308 -0.000) 4.877 2.892 ( 3.623 3.246 0.000) 4.864 2.943 ( 5.524 11.464 0.000) 12.726 3.117 ( -3.179 -2.878 -0.000) 4.288 3.395 ( 0.531 -22.904 -0.000) 22.911 3.869 ( 3.244 5.219 0.000) 6.145 3.925 ( 1.086 10.426 0.000) 10.483 4.525 ( -3.169 -11.146 -0.000) 11.588 4.554 ( -3.770 -3.112 -0.000) 4.889 5.092 ( -6.948 2.549 0.000) 7.401 5.108 ( -6.789 5.270 0.000) 8.594 5.182 ( -0.494 10.343 0.000) 10.354 5.433 ( -1.257 -16.327 -0.000) 16.375 6.963 ( -4.263 1.301 0.000) 4.457 6.979 ( -1.914 -5.598 -0.000) 5.916 7.455 ( -14.551 10.404 0.000) 17.887 7.692 ( -14.020 -8.928 0.000) 16.621 8.085 ( 14.120 6.239 -0.000) 15.437 8.348 ( 10.877 -17.869 -0.000) 20.919 9.101 ( 0.169 -1.861 -0.000) 1.869 9.105 ( 0.622 2.675 0.000) 2.746 9.465 ( -3.901 7.549 0.000) 8.498 9.647 ( -4.154 -7.439 -0.000) 8.520 10.308 ( -2.643 3.379 0.000) 4.290 10.364 ( -0.926 -1.810 -0.000) 2.033 11.372 ( 0.943 -0.756 -0.000) 1.208 11.400 ( 1.289 -1.897 -0.000) 2.294 11.576 ( -1.584 4.368 0.000) 4.647 11.777 ( -3.769 -10.975 -0.000) 11.604 12.071 ( 1.877 5.762 0.000) 6.060 12.131 ( 1.439 -0.998 -0.000) 1.751 12.259 ( 0.916 1.236 0.000) 1.539 12.271 ( 1.114 0.088 -0.000) 1.117 12.557 ( -2.450 9.049 0.000) 9.375 12.591 ( 0.912 -0.816 -0.000) 1.224 12.629 ( -2.161 -8.051 -0.000) 8.336 12.647 ( 0.238 -2.275 -0.000) 2.287 12.832 ( -1.234 2.257 0.000) 2.572 12.968 ( -2.105 -1.241 0.000) 2.444 12.985 ( -0.691 2.005 0.000) 2.121 12.994 ( -0.312 -3.396 -0.000) 3.410 ======================= Grid point 64 (52/84) ======================= q-point: (-0.35 -0.15 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.225 ( 13.121 0.000 -13.084) 18.529 1.260 ( 15.232 0.000 -15.237) 21.545 1.746 ( 1.707 0.000 -0.867) 1.915 1.858 ( -9.119 -0.000 0.788) 9.153 1.898 ( 4.521 0.000 -3.479) 5.704 1.922 ( 1.714 0.000 0.175) 1.723 1.955 ( 0.860 0.000 -0.283) 0.905 2.071 ( 0.731 0.000 -0.552) 0.916 2.279 ( 6.771 -0.000 6.582) 9.443 2.453 ( 6.485 0.000 -6.014) 8.844 2.627 ( 7.321 0.000 -2.460) 7.723 2.664 ( -3.295 -0.000 1.288) 3.538 2.729 ( -1.988 -0.000 0.655) 2.094 2.748 ( 18.038 0.000 4.921) 18.698 3.038 ( 2.189 -0.000 4.103) 4.650 3.216 ( 8.665 0.000 0.262) 8.669 3.430 ( 1.903 -0.000 1.508) 2.428 3.511 ( 0.799 0.000 0.292) 0.851 3.590 ( 22.684 0.000 0.630) 22.693 4.015 ( -3.561 -0.000 -1.226) 3.766 4.451 ( -9.538 -0.000 3.094) 10.027 4.679 ( -16.853 -0.000 -1.658) 16.935 4.726 ( -2.185 -0.000 0.668) 2.284 4.934 ( -10.882 -0.000 -0.023) 10.882 5.039 ( 3.806 0.000 -0.533) 3.843 5.754 ( -3.699 -0.000 4.747) 6.018 6.607 ( -6.450 -0.000 0.349) 6.459 6.716 ( 9.659 -0.000 17.558) 20.039 6.867 ( -16.505 -0.000 4.093) 17.005 7.562 ( -12.403 -0.000 -3.252) 12.822 8.224 ( 15.387 0.000 -0.102) 15.387 8.617 ( 0.670 -0.000 5.986) 6.024 9.184 ( 0.484 0.000 -0.269) 0.554 9.204 ( 6.042 0.000 0.397) 6.055 9.221 ( -0.750 -0.000 0.082) 0.755 9.760 ( -6.645 -0.000 0.788) 6.692 10.103 ( -7.765 -0.000 -2.925) 8.297 10.366 ( -2.694 -0.000 1.448) 3.059 11.384 ( 0.564 0.000 0.320) 0.648 11.400 ( 2.390 -0.000 5.441) 5.943 11.449 ( 4.001 0.000 0.942) 4.111 11.925 ( -4.285 -0.000 1.796) 4.647 12.007 ( 1.549 0.000 -2.020) 2.546 12.168 ( 2.118 0.000 0.636) 2.212 12.227 ( -0.472 0.000 -1.293) 1.376 12.268 ( 0.125 0.000 -0.937) 0.946 12.331 ( 2.722 0.000 -0.198) 2.730 12.673 ( -2.181 -0.000 0.181) 2.188 12.718 ( 1.709 0.000 0.591) 1.808 12.745 ( 1.886 0.000 -0.806) 2.051 12.851 ( -5.574 -0.000 2.209) 5.995 12.890 ( -1.691 -0.000 1.240) 2.097 12.912 ( -2.341 -0.000 0.196) 2.349 12.988 ( -1.256 -0.000 -0.562) 1.376 ======================= Grid point 65 (53/84) ======================= q-point: ( 0.15 -0.15 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.475 ( 2.166 3.530 0.000) 4.142 1.577 ( 3.939 0.851 -0.000) 4.030 1.796 ( 10.555 10.717 0.000) 15.042 1.898 ( 0.925 0.794 0.000) 1.219 1.937 ( 4.999 -2.326 -0.000) 5.514 2.024 ( 1.870 -0.464 -0.000) 1.927 2.047 ( -6.884 -10.462 -0.000) 12.524 2.050 ( 0.835 1.779 0.000) 1.965 2.252 ( -8.629 7.492 0.000) 11.428 2.594 ( 8.983 8.312 0.000) 12.239 2.626 ( 2.417 -12.587 -0.000) 12.817 2.733 ( -1.658 -0.501 0.000) 1.732 2.836 ( 0.537 -0.421 -0.000) 0.682 2.999 ( 2.744 -1.115 -0.000) 2.962 3.006 ( 1.875 -0.250 -0.000) 1.891 3.065 ( 1.204 5.335 0.000) 5.469 3.551 ( 9.088 -8.814 -0.000) 12.660 3.650 ( 5.653 2.596 -0.000) 6.221 4.093 ( 14.745 -11.919 -0.000) 18.960 4.164 ( 10.198 -1.183 -0.000) 10.266 4.251 ( -6.473 2.704 0.000) 7.015 4.366 ( -1.919 6.267 0.000) 6.554 4.727 ( -3.758 -1.350 0.000) 3.993 4.776 ( -8.016 -3.133 0.000) 8.607 5.175 ( 1.740 -5.819 -0.000) 6.074 5.350 ( -1.639 11.625 0.000) 11.740 6.434 ( -19.427 -2.268 0.000) 19.559 6.463 ( -19.736 -0.056 0.000) 19.736 7.177 ( 3.790 -17.749 -0.000) 18.149 7.352 ( -0.864 4.491 0.000) 4.574 8.530 ( 5.959 -0.342 -0.000) 5.969 8.550 ( 10.180 -2.771 -0.000) 10.550 9.135 ( 0.148 0.424 0.000) 0.449 9.221 ( -8.869 -5.753 0.000) 10.572 9.233 ( 4.909 5.910 0.000) 7.683 9.339 ( -10.156 8.537 0.000) 13.268 10.169 ( -5.510 -4.674 -0.000) 7.226 10.199 ( -6.004 2.396 0.000) 6.464 11.456 ( 2.565 -4.823 -0.000) 5.462 11.478 ( 0.445 -3.498 -0.000) 3.527 11.521 ( 5.589 0.736 -0.000) 5.637 11.576 ( -2.378 7.884 0.000) 8.234 12.081 ( -4.555 -3.905 -0.000) 6.000 12.162 ( -3.139 3.538 0.000) 4.730 12.248 ( -1.662 -0.945 0.000) 1.912 12.288 ( -0.097 2.759 0.000) 2.761 12.414 ( -0.019 -4.437 -0.000) 4.437 12.544 ( -2.960 3.907 0.000) 4.901 12.662 ( 1.178 0.871 -0.000) 1.465 12.669 ( 1.692 2.163 0.000) 2.746 12.784 ( -2.741 -0.003 0.000) 2.741 12.814 ( -1.787 -2.217 -0.000) 2.848 12.990 ( 0.455 -1.180 -0.000) 1.264 13.015 ( 2.249 -0.581 -0.000) 2.323 ======================= Grid point 67 (54/84) ======================= q-point: ( 0.15 -0.15 -0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.587 ( 1.790 -5.071 -0.000) 5.377 1.596 ( 0.299 -3.615 -0.000) 3.627 1.911 ( -12.409 6.647 0.000) 14.077 1.938 ( -4.592 -0.156 0.000) 4.595 1.963 ( -1.481 1.419 0.000) 2.051 2.029 ( -1.480 -0.640 0.000) 1.613 2.046 ( 10.246 8.179 -0.000) 13.110 2.094 ( -0.641 -0.745 -0.000) 0.983 2.390 ( 11.154 -6.574 -0.000) 12.948 2.470 ( -6.451 -5.814 -0.000) 8.684 2.633 ( -10.946 3.787 0.000) 11.583 2.817 ( -1.040 -2.766 -0.000) 2.955 2.894 ( 9.976 11.285 0.000) 15.062 3.082 ( -5.750 8.899 0.000) 10.595 3.225 ( -10.833 -1.417 0.000) 10.925 3.274 ( 11.372 -0.453 -0.000) 11.381 3.348 ( 10.184 -2.640 -0.000) 10.520 3.460 ( -4.511 -1.140 0.000) 4.653 3.929 ( -0.626 -14.624 -0.000) 14.638 4.115 ( 2.103 -8.690 -0.000) 8.941 4.169 ( 9.618 -2.272 -0.000) 9.883 4.274 ( -8.546 -2.199 0.000) 8.824 5.146 ( 1.311 5.389 0.000) 5.546 5.170 ( 2.496 6.860 0.000) 7.300 5.484 ( 16.461 2.607 -0.000) 16.666 5.507 ( -22.214 2.284 0.000) 22.331 5.769 ( 15.265 3.302 -0.000) 15.619 5.773 ( -9.982 1.578 0.000) 10.106 7.170 ( 6.878 -8.843 -0.000) 11.203 7.350 ( -2.073 0.221 0.000) 2.084 8.742 ( 5.227 -0.852 -0.000) 5.296 8.755 ( -4.190 -1.415 0.000) 4.423 9.071 ( -10.671 6.729 0.000) 12.616 9.080 ( 11.120 6.064 -0.000) 12.666 9.326 ( 4.997 3.596 -0.000) 6.156 9.388 ( -5.154 2.522 0.000) 5.738 9.966 ( -5.311 -1.730 0.000) 5.586 10.038 ( 5.816 -0.653 -0.000) 5.853 11.431 ( 2.733 -0.600 -0.000) 2.798 11.512 ( -2.614 2.081 0.000) 3.341 11.713 ( 8.048 0.499 -0.000) 8.064 11.736 ( -6.577 0.706 0.000) 6.615 11.961 ( -7.652 2.910 0.000) 8.187 11.989 ( 8.112 3.840 -0.000) 8.975 12.306 ( 2.227 4.379 0.000) 4.913 12.356 ( -2.591 4.829 0.000) 5.480 12.453 ( 3.841 0.787 -0.000) 3.920 12.465 ( -3.867 -1.250 0.000) 4.065 12.617 ( -2.296 -4.702 -0.000) 5.232 12.662 ( 3.190 -3.254 -0.000) 4.557 12.783 ( 0.794 2.493 0.000) 2.617 12.805 ( -0.605 2.399 0.000) 2.474 12.978 ( 0.382 -1.961 -0.000) 1.998 13.022 ( -0.928 -3.330 -0.000) 3.457 ======================= Grid point 68 (55/84) ======================= q-point: ( 0.65 -0.15 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 202 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.581 ( -4.700 2.606 -1.128) 5.492 1.645 ( -8.474 -4.190 2.478) 9.773 1.849 ( 0.913 6.126 0.172) 6.196 1.878 ( -2.617 6.621 1.134) 7.210 1.941 ( -4.160 -4.079 1.109) 5.931 2.004 ( 1.606 -0.553 -0.041) 1.699 2.032 ( 0.622 -1.817 -1.005) 2.168 2.053 ( 6.002 -6.516 -0.431) 8.869 2.397 ( -5.690 4.771 -4.333) 8.598 2.461 ( -7.379 -2.330 6.239) 9.940 2.685 ( 4.869 2.500 -0.052) 5.473 2.756 ( 1.046 -5.218 -1.433) 5.511 2.853 ( -0.002 3.204 -1.764) 3.658 2.930 ( 1.439 -4.523 3.078) 5.657 3.123 ( -6.331 3.499 0.946) 7.295 3.208 ( -7.386 -4.572 -3.069) 9.213 3.527 ( 9.852 4.291 -0.580) 10.762 3.604 ( 10.001 -2.613 0.029) 10.336 4.164 ( 0.364 3.992 -1.019) 4.136 4.196 ( 1.614 1.514 -0.975) 2.418 4.291 ( -2.645 10.679 0.718) 11.025 4.410 ( 3.545 -2.177 0.989) 4.276 4.851 ( -16.627 -0.061 -0.444) 16.633 4.888 ( -14.460 -3.884 -0.616) 14.985 5.224 ( -6.507 3.120 0.741) 7.254 5.354 ( -2.953 -9.438 -0.020) 9.889 6.028 ( 22.504 0.968 -0.292) 22.527 6.069 ( 21.924 -3.215 -0.439) 22.163 7.287 ( -3.222 6.248 -1.214) 7.134 7.359 ( 0.557 -0.827 -0.289) 1.038 8.675 ( -5.742 1.887 -1.106) 6.144 8.725 ( -8.725 -2.522 0.371) 9.089 9.005 ( 9.042 4.796 0.594) 10.252 9.138 ( 10.828 -8.109 -0.399) 13.534 9.223 ( -3.444 -0.500 -1.608) 3.834 9.277 ( -2.108 -6.283 1.650) 6.829 10.050 ( 3.570 4.351 1.075) 5.730 10.108 ( 5.631 -1.817 -1.148) 6.027 11.452 ( 0.111 2.366 -0.374) 2.398 11.502 ( 2.482 -1.839 0.443) 3.120 11.598 ( -6.131 0.993 -0.792) 6.261 11.657 ( -6.095 -5.668 0.266) 8.328 11.965 ( 6.528 3.662 -0.027) 7.485 12.051 ( 7.660 -4.885 -0.247) 9.088 12.243 ( -0.179 -0.336 -0.459) 0.596 12.269 ( 0.951 -3.021 0.576) 3.219 12.450 ( -1.657 3.122 -0.741) 3.612 12.494 ( 0.809 -1.671 0.830) 2.033 12.672 ( -0.689 1.505 0.315) 1.685 12.708 ( -1.514 -2.401 -0.439) 2.872 12.752 ( 2.565 1.147 -0.667) 2.888 12.770 ( 1.215 -0.981 0.550) 1.656 13.028 ( -1.522 1.620 -0.088) 2.224 13.034 ( -1.228 1.010 0.118) 1.594 ======================= Grid point 69 (56/84) ======================= q-point: ( 0.15 -0.15 -0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.311 ( -22.640 -0.000 0.000) 22.640 1.324 ( -20.217 -0.000 0.000) 20.217 1.711 ( 7.516 0.000 -0.000) 7.516 1.760 ( 8.047 0.000 -0.000) 8.047 1.928 ( -1.409 -0.000 0.000) 1.409 1.967 ( -1.257 -0.000 0.000) 1.257 1.989 ( -12.776 -0.000 0.000) 12.776 2.063 ( -0.156 -0.000 0.000) 0.156 2.414 ( -5.553 -0.000 0.000) 5.553 2.452 ( -3.846 -0.000 0.000) 3.846 2.555 ( 7.894 0.000 -0.000) 7.894 2.693 ( 3.287 0.000 -0.000) 3.287 2.791 ( -10.155 -0.000 0.000) 10.155 3.004 ( 2.807 0.000 -0.000) 2.807 3.289 ( -6.558 -0.000 0.000) 6.558 3.415 ( 2.191 0.000 -0.000) 2.191 3.444 ( -20.786 -0.000 0.000) 20.786 3.637 ( -4.116 -0.000 0.000) 4.116 3.689 ( 12.757 0.000 -0.000) 12.757 4.295 ( -31.107 -0.000 0.000) 31.107 4.301 ( 16.092 0.000 -0.000) 16.092 4.342 ( 10.743 0.000 -0.000) 10.743 4.702 ( 11.531 0.000 -0.000) 11.531 4.778 ( -6.947 -0.000 0.000) 6.947 5.126 ( -5.420 -0.000 0.000) 5.420 5.730 ( 6.920 0.000 -0.000) 6.920 6.398 ( 16.795 0.000 -0.000) 16.795 6.624 ( 19.437 0.000 -0.000) 19.437 7.202 ( -5.391 -0.000 0.000) 5.391 7.286 ( 6.284 0.000 -0.000) 6.284 8.499 ( -14.098 -0.000 0.000) 14.098 8.717 ( 1.443 0.000 -0.000) 1.443 9.087 ( 6.337 0.000 -0.000) 6.337 9.211 ( -2.784 -0.000 0.000) 2.784 9.416 ( -6.676 -0.000 0.000) 6.676 9.615 ( 9.973 0.000 -0.000) 9.973 9.890 ( 6.112 0.000 -0.000) 6.112 10.329 ( 5.391 0.000 -0.000) 5.391 11.432 ( -2.328 -0.000 0.000) 2.328 11.508 ( -0.923 -0.000 0.000) 0.923 11.554 ( -2.320 -0.000 0.000) 2.320 11.871 ( 2.997 0.000 -0.000) 2.997 11.979 ( 2.282 0.000 -0.000) 2.282 12.220 ( -3.262 -0.000 0.000) 3.262 12.242 ( 1.617 0.000 -0.000) 1.617 12.243 ( -3.570 -0.000 0.000) 3.570 12.365 ( -2.650 -0.000 0.000) 2.650 12.611 ( 4.166 0.000 -0.000) 4.166 12.704 ( 5.122 0.000 -0.000) 5.122 12.790 ( 4.868 0.000 -0.000) 4.868 12.821 ( -4.910 -0.000 0.000) 4.910 12.849 ( 0.837 0.000 -0.000) 0.837 12.920 ( 3.930 0.000 -0.000) 3.930 12.927 ( -1.254 -0.000 0.000) 1.254 ======================= Grid point 72 (57/84) ======================= q-point: ( 0.42 -0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.386 ( 0.000 18.374 3.886) 18.781 1.402 ( 0.000 13.674 2.911) 13.981 1.528 ( -0.000 -13.512 -14.476) 19.802 1.528 ( -0.000 -2.212 -11.472) 11.683 1.950 ( -0.000 -4.006 -0.944) 4.116 1.961 ( -0.000 -1.438 0.280) 1.465 1.963 ( 0.000 4.829 1.318) 5.005 2.015 ( 0.000 6.146 2.634) 6.686 2.175 ( -0.000 -10.780 8.447) 13.695 2.476 ( -0.000 -5.193 0.071) 5.193 2.572 ( -0.000 -4.753 1.252) 4.915 2.649 ( -0.000 -2.180 -0.588) 2.258 2.682 ( 0.000 4.267 -0.356) 4.282 2.718 ( 0.000 6.519 -2.681) 7.049 2.797 ( -0.000 -11.982 -0.272) 11.985 2.936 ( -0.000 -9.434 5.964) 11.161 3.048 ( -0.000 -0.389 -4.533) 4.549 3.345 ( 0.000 22.857 1.904) 22.936 3.820 ( -0.000 -11.384 1.765) 11.520 3.927 ( -0.000 -7.044 -1.561) 7.215 4.516 ( 0.000 6.276 1.367) 6.424 4.649 ( 0.000 10.014 -1.638) 10.147 5.143 ( -0.000 -7.510 0.048) 7.510 5.166 ( -0.000 -8.490 0.955) 8.543 5.231 ( 0.000 1.215 -1.127) 1.657 5.431 ( 0.000 12.049 0.354) 12.054 6.851 ( -0.000 -16.325 2.476) 16.512 6.888 ( -0.000 -5.971 2.045) 6.312 7.673 ( -0.000 -22.418 0.329) 22.421 7.829 ( -0.000 -3.704 0.352) 3.721 7.909 ( 0.000 3.554 -0.171) 3.558 8.026 ( 0.000 16.552 3.112) 16.842 9.061 ( -0.000 -3.185 0.554) 3.233 9.158 ( 0.000 2.475 -1.053) 2.690 9.539 ( -0.000 -7.233 -0.638) 7.261 9.667 ( 0.000 8.290 0.439) 8.302 10.350 ( -0.000 -0.925 -0.302) 0.973 10.367 ( 0.000 0.937 0.094) 0.941 11.339 ( -0.000 -1.202 0.889) 1.495 11.346 ( -0.000 -2.235 0.494) 2.288 11.579 ( -0.000 -10.833 0.101) 10.834 11.741 ( 0.000 8.876 1.205) 8.958 12.081 ( -0.000 -2.615 -0.495) 2.662 12.122 ( 0.000 1.242 -0.092) 1.246 12.258 ( -0.000 -0.313 -0.007) 0.313 12.271 ( 0.000 0.503 -0.490) 0.702 12.512 ( -0.000 -7.031 1.092) 7.116 12.598 ( 0.000 2.037 -0.376) 2.072 12.630 ( 0.000 0.353 -0.409) 0.540 12.736 ( 0.000 6.945 -0.324) 6.952 12.870 ( -0.000 -6.038 -0.594) 6.067 12.899 ( 0.000 2.304 1.536) 2.769 13.000 ( 0.000 0.729 -0.011) 0.729 13.014 ( 0.000 0.397 -0.402) 0.565 ======================= Grid point 74 (58/84) ======================= q-point: (-0.58 -0.18 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.440 ( 5.012 -2.971 -5.589) 8.074 1.527 ( 7.596 -0.154 -13.418) 15.420 1.652 ( -3.558 6.485 -1.579) 7.563 1.831 ( 6.310 8.941 0.009) 10.943 1.965 ( 0.936 -2.189 -0.439) 2.421 1.970 ( -3.071 -6.491 1.470) 7.330 2.040 ( -1.695 -5.980 3.288) 7.032 2.064 ( 1.211 1.170 -0.987) 1.951 2.255 ( 7.746 -11.622 4.266) 14.604 2.506 ( 9.372 4.975 -1.979) 10.793 2.557 ( -5.685 5.808 0.197) 8.130 2.714 ( 3.600 -2.230 1.899) 4.641 2.743 ( 7.502 -4.760 -3.486) 9.544 2.805 ( 6.477 -5.768 -0.822) 8.711 2.975 ( 7.776 -3.493 4.285) 9.541 3.110 ( 10.823 5.104 0.255) 11.969 3.313 ( 6.198 14.199 -1.178) 15.538 3.570 ( 5.733 4.785 2.040) 7.741 3.621 ( 6.540 -14.713 1.775) 16.199 3.945 ( 5.095 0.459 -0.451) 5.136 4.542 ( -10.003 0.079 0.244) 10.006 4.555 ( -9.362 4.033 0.780) 10.223 4.825 ( -10.634 -4.767 0.088) 11.655 4.898 ( -8.363 -1.223 -0.787) 8.489 5.079 ( 0.364 -1.739 0.305) 1.803 5.594 ( -1.638 8.224 1.950) 8.609 6.620 ( 6.948 -14.923 7.521) 18.098 6.659 ( -6.669 -5.792 1.897) 9.034 6.849 ( -15.850 -7.024 2.636) 17.535 7.563 ( -10.635 4.958 -0.676) 11.754 8.247 ( 14.962 -2.444 0.152) 15.161 8.488 ( 3.929 2.833 3.747) 6.124 9.168 ( 0.611 1.736 -0.549) 1.921 9.190 ( 7.810 1.496 0.298) 7.957 9.269 ( -7.036 -4.602 -0.293) 8.412 9.671 ( -7.156 6.857 0.237) 9.914 10.191 ( -6.508 -3.538 -1.241) 7.511 10.331 ( -3.333 1.005 0.852) 3.584 11.343 ( 3.173 -2.290 2.227) 4.502 11.408 ( -0.511 -3.483 0.516) 3.558 11.430 ( 5.005 0.346 0.662) 5.061 11.806 ( -3.614 7.738 0.901) 8.588 12.062 ( 0.133 -2.334 -0.881) 2.498 12.167 ( 1.764 -0.690 0.190) 1.903 12.277 ( -0.245 -0.391 -0.626) 0.777 12.307 ( 0.980 -0.032 -0.070) 0.983 12.337 ( -0.362 -4.093 0.084) 4.110 12.675 ( -0.241 3.274 -1.114) 3.467 12.699 ( 1.552 3.421 -0.394) 3.778 12.725 ( -3.423 -0.183 -0.041) 3.428 12.771 ( -0.941 1.260 1.356) 2.076 12.861 ( -3.270 -0.299 1.862) 3.775 12.951 ( -1.342 -2.723 -0.255) 3.047 12.997 ( -0.398 0.532 -0.488) 0.825 ======================= Grid point 76 (59/84) ======================= q-point: (-0.58 -0.18 0.58) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.542 ( -1.362 -0.000 1.671) 2.156 1.583 ( -3.391 -0.000 0.190) 3.396 1.889 ( 10.182 0.000 -5.368) 11.511 1.930 ( 8.841 0.000 -4.853) 10.085 1.992 ( -0.060 -0.000 0.124) 0.138 2.037 ( 1.079 0.000 -0.953) 1.439 2.071 ( -0.391 -0.000 0.917) 0.997 2.088 ( 3.534 -0.000 2.789) 4.502 2.335 ( -9.590 -0.000 2.491) 9.908 2.505 ( -5.491 -0.000 -0.740) 5.540 2.693 ( 13.546 0.000 -0.697) 13.564 2.731 ( 2.182 0.000 -2.668) 3.447 2.883 ( 1.816 -0.000 1.971) 2.680 3.010 ( 9.548 0.000 -1.847) 9.725 3.145 ( 4.950 -0.000 3.794) 6.237 3.375 ( -1.543 0.000 -2.022) 2.544 3.438 ( -11.515 -0.000 0.689) 11.536 3.551 ( -7.700 -0.000 2.261) 8.025 3.901 ( 6.708 0.000 -3.093) 7.387 3.918 ( -10.020 -0.000 3.907) 10.755 4.068 ( -3.718 -0.000 1.584) 4.041 4.451 ( -11.507 -0.000 -1.001) 11.551 4.937 ( 26.610 0.000 -1.208) 26.637 5.009 ( 22.008 0.000 1.499) 22.059 5.184 ( 3.126 0.000 0.563) 3.177 5.624 ( 1.393 0.000 0.121) 1.399 6.017 ( -22.854 -0.000 -0.317) 22.856 6.143 ( -18.600 -0.000 0.905) 18.622 6.934 ( 11.437 0.000 7.092) 13.457 7.367 ( -2.657 0.000 -2.669) 3.766 8.654 ( 4.311 0.000 0.984) 4.422 8.763 ( 6.300 0.000 -0.540) 6.323 8.969 ( 1.135 0.000 0.617) 1.291 9.262 ( 4.098 0.000 0.426) 4.120 9.382 ( -11.772 -0.000 0.301) 11.775 9.485 ( -0.741 0.000 -0.557) 0.927 9.920 ( 1.067 0.000 -1.361) 1.730 10.113 ( -7.910 -0.000 1.420) 8.036 11.398 ( 1.704 -0.000 1.643) 2.368 11.544 ( 4.345 0.000 -0.469) 4.370 11.576 ( 2.858 0.000 0.455) 2.894 11.883 ( -7.299 -0.000 -0.170) 7.301 11.893 ( 5.356 0.000 -0.237) 5.361 12.148 ( -7.077 -0.000 0.415) 7.090 12.279 ( 4.328 0.000 0.731) 4.389 12.335 ( 4.271 0.000 -0.577) 4.310 12.485 ( 4.580 0.000 -1.344) 4.773 12.545 ( -4.016 -0.000 -0.372) 4.033 12.594 ( -4.336 -0.000 2.190) 4.858 12.626 ( -5.463 -0.000 -0.558) 5.491 12.817 ( -1.050 -0.000 0.113) 1.056 12.819 ( 0.359 0.000 -0.448) 0.575 12.923 ( 3.214 0.000 0.658) 3.281 13.003 ( -0.215 0.000 -0.479) 0.525 ======================= Grid point 82 (60/84) ======================= q-point: ( 0.20 -0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.919 ( 0.000 23.722 0.000) 23.722 0.929 ( 0.000 23.350 0.000) 23.350 1.614 ( 0.000 24.929 0.000) 24.929 1.798 ( -0.000 -7.616 -0.000) 7.616 1.908 ( -0.000 -9.666 -0.000) 9.666 1.950 ( 0.000 1.097 0.000) 1.097 1.955 ( 0.000 0.504 0.000) 0.504 1.999 ( -0.000 -3.185 -0.000) 3.185 2.358 ( -0.000 -16.992 -0.000) 16.992 2.449 ( 0.000 8.109 0.000) 8.109 2.562 ( 0.000 5.526 0.000) 5.526 2.612 ( 0.000 1.563 0.000) 1.563 2.653 ( 0.000 0.321 0.000) 0.321 2.686 ( -0.000 -0.681 -0.000) 0.681 2.864 ( -0.000 -4.572 -0.000) 4.572 2.891 ( 0.000 19.228 0.000) 19.228 3.149 ( -0.000 -3.219 -0.000) 3.219 3.400 ( -0.000 -27.441 -0.000) 27.441 3.835 ( 0.000 7.536 0.000) 7.536 3.916 ( 0.000 10.852 0.000) 10.852 4.556 ( -0.000 -11.586 -0.000) 11.586 4.590 ( -0.000 -3.180 -0.000) 3.180 5.174 ( -0.000 -1.077 -0.000) 1.077 5.175 ( 0.000 14.709 0.000) 14.709 5.176 ( 0.000 5.373 0.000) 5.373 5.446 ( -0.000 -16.823 -0.000) 16.823 6.989 ( -0.000 -4.678 -0.000) 4.678 6.999 ( 0.000 0.580 0.000) 0.580 7.704 ( 0.000 14.875 0.000) 14.875 7.848 ( 0.000 2.602 0.000) 2.602 7.895 ( -0.000 -3.105 -0.000) 3.105 8.181 ( -0.000 -25.963 -0.000) 25.963 9.100 ( 0.000 4.321 0.000) 4.321 9.100 ( -0.000 -2.325 -0.000) 2.325 9.503 ( 0.000 7.621 0.000) 7.621 9.687 ( -0.000 -7.370 -0.000) 7.370 10.333 ( 0.000 2.744 0.000) 2.744 10.372 ( -0.000 -1.305 -0.000) 1.305 11.364 ( -0.000 -1.258 -0.000) 1.258 11.388 ( -0.000 -1.702 -0.000) 1.702 11.592 ( 0.000 4.984 0.000) 4.984 11.816 ( -0.000 -12.064 -0.000) 12.064 12.051 ( 0.000 6.019 0.000) 6.019 12.116 ( -0.000 -0.988 -0.000) 0.988 12.249 ( 0.000 1.346 0.000) 1.346 12.257 ( 0.000 0.747 0.000) 0.747 12.581 ( 0.000 9.391 0.000) 9.391 12.583 ( -0.000 -0.435 -0.000) 0.435 12.644 ( -0.000 -1.576 -0.000) 1.576 12.651 ( -0.000 -8.347 -0.000) 8.347 12.845 ( 0.000 2.142 0.000) 2.142 12.991 ( -0.000 -0.010 -0.000) 0.010 12.993 ( 0.000 1.938 0.000) 1.938 12.997 ( -0.000 -5.344 -0.000) 5.344 ======================= Grid point 83 (61/84) ======================= q-point: (-0.30 -0.20 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.964 ( 15.409 0.000 -16.589) 22.642 0.998 ( 10.865 0.000 -20.339) 23.059 1.517 ( 15.496 0.000 -25.300) 29.669 1.864 ( 1.197 -0.000 1.912) 2.256 1.927 ( 0.642 0.000 0.071) 0.646 1.983 ( -6.285 -0.000 5.458) 8.324 2.043 ( -3.735 -0.000 0.125) 3.737 2.067 ( -5.149 -0.000 0.592) 5.183 2.181 ( 3.376 -0.000 8.359) 9.015 2.229 ( 12.206 0.000 3.983) 12.840 2.414 ( 11.995 0.000 3.008) 12.367 2.476 ( 8.047 0.000 -2.900) 8.554 2.749 ( -2.376 -0.000 1.097) 2.617 2.762 ( -1.131 -0.000 0.312) 1.173 3.049 ( 1.349 -0.000 4.188) 4.400 3.117 ( 1.497 -0.000 1.671) 2.244 3.218 ( 10.865 0.000 -1.529) 10.972 3.358 ( 3.436 0.000 1.872) 3.913 3.547 ( -2.329 0.000 -2.050) 3.103 4.125 ( -4.911 -0.000 -0.047) 4.911 4.590 ( -4.708 -0.000 1.773) 5.030 4.779 ( -2.449 -0.000 -0.149) 2.454 4.936 ( -9.215 -0.000 -2.006) 9.431 4.983 ( 1.706 0.000 -0.796) 1.883 5.108 ( -6.622 -0.000 -0.340) 6.631 5.812 ( -2.161 -0.000 6.910) 7.240 6.557 ( 6.309 -0.000 21.084) 22.007 6.673 ( -1.245 -0.000 -0.176) 1.257 7.166 ( -14.159 -0.000 3.837) 14.669 7.829 ( -13.427 -0.000 -1.987) 13.574 7.933 ( 14.123 0.000 0.965) 14.155 8.608 ( 0.283 -0.000 7.757) 7.762 8.970 ( 11.690 0.000 0.060) 11.690 9.182 ( -0.109 0.000 -0.467) 0.480 9.321 ( -3.925 -0.000 -0.608) 3.972 9.855 ( -3.170 -0.000 0.789) 3.267 10.227 ( -4.693 -0.000 -2.929) 5.532 10.396 ( -0.819 -0.000 0.948) 1.252 11.370 ( 0.850 -0.000 6.974) 7.026 11.377 ( 0.170 0.000 -0.545) 0.571 11.385 ( 2.380 -0.000 2.155) 3.210 11.969 ( 1.773 0.000 -3.117) 3.586 12.004 ( -3.491 -0.000 3.003) 4.605 12.137 ( 1.042 0.000 0.444) 1.133 12.230 ( 0.337 0.000 -1.441) 1.479 12.265 ( -0.003 0.000 -1.493) 1.493 12.279 ( 2.688 0.000 0.297) 2.705 12.677 ( 1.618 0.000 -0.539) 1.705 12.702 ( -0.917 -0.000 0.458) 1.025 12.707 ( 2.751 0.000 0.948) 2.910 12.917 ( -0.797 -0.000 1.080) 1.342 12.926 ( -1.860 -0.000 0.977) 2.101 12.964 ( -2.974 -0.000 -0.062) 2.974 13.018 ( -1.388 -0.000 0.450) 1.459 ======================= Grid point 84 (62/84) ======================= q-point: ( 0.20 -0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.450 ( 0.936 7.938 0.000) 7.993 1.555 ( -1.428 -2.847 -0.000) 3.185 1.581 ( 10.670 15.890 0.000) 19.140 1.845 ( 3.613 -3.297 -0.000) 4.891 1.884 ( 0.464 -0.922 -0.000) 1.032 1.989 ( 1.563 -1.044 -0.000) 1.879 2.033 ( 1.017 2.193 0.000) 2.418 2.201 ( -7.769 -10.405 -0.000) 12.985 2.368 ( 10.666 10.262 0.000) 14.801 2.434 ( -6.029 6.840 0.000) 9.118 2.530 ( 8.909 -17.851 -0.000) 19.951 2.736 ( 1.478 -0.551 -0.000) 1.577 2.793 ( 3.469 -0.489 -0.000) 3.503 2.921 ( 4.345 -3.030 -0.000) 5.297 3.020 ( -2.509 -0.708 0.000) 2.607 3.030 ( 5.994 13.214 0.000) 14.510 3.203 ( 21.742 -15.307 -0.000) 26.590 3.400 ( 12.785 9.694 -0.000) 16.044 3.882 ( 5.892 -11.638 -0.000) 13.045 4.007 ( 3.930 -3.267 -0.000) 5.111 4.386 ( -6.002 5.527 0.000) 8.159 4.499 ( -7.665 6.053 0.000) 9.766 4.893 ( -10.718 -2.739 0.000) 11.062 4.981 ( -11.332 -0.979 0.000) 11.374 5.156 ( 0.356 -9.274 -0.000) 9.281 5.387 ( -1.894 11.599 0.000) 11.753 6.736 ( -10.888 -5.220 0.000) 12.075 6.775 ( -10.234 -4.149 0.000) 11.043 7.165 ( -5.218 -22.680 -0.000) 23.272 7.424 ( -7.702 8.293 0.000) 11.318 8.334 ( 12.399 -7.321 -0.000) 14.399 8.402 ( 7.733 2.937 -0.000) 8.272 9.137 ( -0.752 1.899 0.000) 2.042 9.140 ( 4.304 2.731 -0.000) 5.097 9.389 ( -7.688 -6.947 -0.000) 10.362 9.513 ( -7.575 8.715 0.000) 11.547 10.267 ( -4.392 -3.385 0.000) 5.545 10.297 ( -4.001 2.087 0.000) 4.513 11.386 ( 2.832 -3.248 -0.000) 4.309 11.416 ( 4.529 0.455 -0.000) 4.552 11.517 ( -2.490 -7.990 -0.000) 8.369 11.641 ( -3.595 7.519 0.000) 8.334 12.120 ( 0.214 -2.762 -0.000) 2.770 12.171 ( 1.209 1.026 0.000) 1.585 12.278 ( -0.759 0.321 0.000) 0.824 12.287 ( 0.414 1.036 0.000) 1.116 12.439 ( -2.291 -5.999 -0.000) 6.422 12.623 ( -3.845 5.235 0.000) 6.496 12.636 ( 1.420 2.486 0.000) 2.863 12.646 ( -0.183 2.187 0.000) 2.195 12.834 ( -2.296 1.128 0.000) 2.559 12.847 ( -1.507 -5.114 -0.000) 5.331 12.986 ( 0.557 0.489 0.000) 0.741 12.991 ( -0.549 -0.593 -0.000) 0.809 ======================= Grid point 86 (63/84) ======================= q-point: ( 0.20 0.80 -0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.527 ( 1.622 -0.770 -0.000) 1.795 1.667 ( -3.873 -7.218 -0.000) 8.192 1.840 ( 8.837 6.431 -0.000) 10.929 1.955 ( 0.531 3.121 0.000) 3.166 1.989 ( 0.182 0.341 0.000) 0.386 2.055 ( -0.688 0.361 0.000) 0.777 2.066 ( 4.261 -0.105 -0.000) 4.263 2.089 ( 1.231 -0.157 -0.000) 1.241 2.233 ( -3.485 3.126 0.000) 4.681 2.593 ( -5.609 -5.235 -0.000) 7.672 2.663 ( 12.845 2.162 -0.000) 13.026 2.770 ( -0.707 -1.330 -0.000) 1.506 2.834 ( -1.775 3.140 0.000) 3.606 3.051 ( 7.605 -0.356 -0.000) 7.614 3.117 ( 8.949 -1.285 -0.000) 9.041 3.198 ( -3.298 9.970 0.000) 10.501 3.487 ( -7.441 1.073 0.000) 7.518 3.572 ( -6.179 -4.437 0.000) 7.607 4.001 ( -7.446 -10.409 -0.000) 12.798 4.050 ( 3.759 -6.563 -0.000) 7.563 4.102 ( -2.389 -8.111 -0.000) 8.456 4.466 ( -10.879 -0.017 0.000) 10.879 4.879 ( 25.066 4.550 -0.000) 25.476 4.940 ( 17.843 4.221 -0.000) 18.335 5.216 ( 6.657 -1.663 -0.000) 6.862 5.540 ( 1.760 7.996 0.000) 8.188 6.016 ( -22.426 0.298 0.000) 22.428 6.109 ( -19.164 2.416 0.000) 19.315 7.005 ( 10.118 -12.752 -0.000) 16.278 7.382 ( -1.573 1.082 0.000) 1.909 8.634 ( 5.376 0.526 -0.000) 5.402 8.760 ( 8.377 0.964 -0.000) 8.432 8.964 ( -3.508 -0.847 0.000) 3.608 9.236 ( 3.792 2.406 -0.000) 4.491 9.292 ( -11.482 7.660 0.000) 13.803 9.436 ( 1.126 5.471 0.000) 5.586 9.986 ( -1.197 -4.596 -0.000) 4.750 10.094 ( -7.299 0.405 0.000) 7.311 11.394 ( 1.061 -1.428 -0.000) 1.779 11.556 ( 7.813 -0.885 -0.000) 7.863 11.556 ( -1.430 1.669 0.000) 2.198 11.796 ( 3.861 7.172 0.000) 8.146 11.915 ( -4.484 -1.504 0.000) 4.730 12.119 ( -7.906 2.628 0.000) 8.331 12.254 ( 2.821 1.610 -0.000) 3.248 12.373 ( 2.129 -0.157 -0.000) 2.135 12.389 ( 1.580 3.785 0.000) 4.101 12.532 ( -3.454 1.623 0.000) 3.817 12.634 ( -0.364 -3.831 -0.000) 3.848 12.686 ( -4.296 -3.001 0.000) 5.240 12.766 ( 0.952 3.535 0.000) 3.661 12.807 ( 0.471 1.436 0.000) 1.511 12.958 ( 1.407 -3.062 -0.000) 3.369 13.025 ( 0.593 -1.669 -0.000) 1.771 ======================= Grid point 88 (64/84) ======================= q-point: (-0.30 -0.20 0.70) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.699 ( -7.178 5.945 -1.090) 9.383 1.699 ( 7.178 5.945 1.090) 9.384 1.828 ( -9.494 -6.215 1.456) 11.441 1.828 ( 9.494 -6.215 -1.456) 11.440 1.993 ( -2.578 1.376 -0.355) 2.944 1.993 ( 2.577 1.376 0.356) 2.943 2.024 ( 1.155 -1.771 -2.275) 3.106 2.024 ( -1.155 -1.771 2.276) 3.106 2.546 ( -8.008 3.697 -2.296) 9.114 2.546 ( 8.008 3.698 2.297) 9.114 2.641 ( 0.876 -2.682 -2.509) 3.776 2.641 ( -0.876 -2.683 2.509) 3.776 2.891 ( -2.213 -3.773 -2.989) 5.298 2.891 ( 2.213 -3.773 2.989) 5.297 3.293 ( -10.422 4.608 0.756) 11.420 3.293 ( 10.422 4.608 -0.756) 11.420 3.389 ( -9.729 -3.540 -1.892) 10.525 3.389 ( 9.728 -3.540 1.893) 10.524 4.181 ( -0.443 2.588 -0.043) 2.626 4.181 ( 0.442 2.588 0.043) 2.626 4.324 ( -3.222 6.645 -0.468) 7.399 4.324 ( 3.222 6.644 0.468) 7.399 5.043 ( -0.376 -4.417 -0.430) 4.453 5.043 ( 0.376 -4.417 0.430) 4.454 5.456 ( -7.102 -1.246 -0.623) 7.237 5.456 ( 7.100 -1.246 0.623) 7.235 5.713 ( -4.851 -2.318 -0.460) 5.396 5.713 ( 4.852 -2.318 0.460) 5.397 7.337 ( -1.841 2.508 -0.409) 3.138 7.337 ( 1.841 2.508 0.409) 3.138 8.797 ( -5.668 3.639 -0.411) 6.748 8.797 ( 5.668 3.639 0.411) 6.748 8.945 ( -7.705 -6.097 0.669) 9.848 8.945 ( 7.705 -6.097 -0.669) 9.848 9.280 ( -1.826 -3.222 -1.991) 4.205 9.280 ( 1.826 -3.222 1.991) 4.205 10.030 ( 1.783 1.191 -1.088) 2.404 10.030 ( -1.783 1.191 1.088) 2.405 11.463 ( -1.323 -0.215 -0.563) 1.454 11.463 ( 1.323 -0.216 0.563) 1.454 11.708 ( -3.321 -0.868 -0.687) 3.500 11.708 ( 3.320 -0.868 0.687) 3.500 11.917 ( -4.076 -1.831 0.139) 4.470 11.917 ( 4.076 -1.831 -0.139) 4.470 12.252 ( -0.689 -2.295 -0.675) 2.490 12.252 ( 0.689 -2.295 0.675) 2.490 12.478 ( -1.064 0.805 -0.847) 1.580 12.478 ( 1.063 0.805 0.847) 1.580 12.694 ( 0.250 1.721 -0.167) 1.747 12.694 ( -0.249 1.720 0.167) 1.746 12.748 ( -1.156 -1.710 -0.427) 2.108 12.748 ( 1.156 -1.711 0.428) 2.108 13.046 ( -0.046 1.384 -1.397) 1.967 13.046 ( 0.046 1.384 1.397) 1.967 ======================= Grid point 90 (65/84) ======================= q-point: ( 0.20 -0.20 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.590 ( 4.111 0.000 -0.000) 4.111 1.626 ( 5.396 0.000 -0.000) 5.396 1.694 ( -17.186 -0.000 0.000) 17.186 1.704 ( -16.857 -0.000 0.000) 16.857 1.964 ( -2.286 -0.000 0.000) 2.286 1.988 ( -0.832 -0.000 0.000) 0.832 2.070 ( -0.608 -0.000 0.000) 0.608 2.187 ( -7.462 -0.000 0.000) 7.462 2.391 ( 7.714 0.000 -0.000) 7.714 2.465 ( 4.833 0.000 -0.000) 4.833 2.561 ( -9.051 -0.000 0.000) 9.051 2.657 ( -1.458 -0.000 0.000) 1.458 2.994 ( -10.743 -0.000 0.000) 10.743 3.022 ( -5.789 -0.000 0.000) 5.789 3.359 ( 4.080 0.000 -0.000) 4.080 3.365 ( -2.754 -0.000 0.000) 2.754 3.398 ( 16.613 0.000 -0.000) 16.613 3.578 ( 11.667 0.000 -0.000) 11.667 3.709 ( -5.820 -0.000 0.000) 5.820 4.131 ( -0.698 -0.000 0.000) 0.698 4.142 ( 9.112 0.000 -0.000) 9.112 4.399 ( 13.089 0.000 -0.000) 13.089 4.964 ( -30.866 -0.000 0.000) 30.866 5.026 ( -15.959 -0.000 0.000) 15.959 5.223 ( -4.053 -0.000 0.000) 4.053 5.634 ( 1.224 0.000 -0.000) 1.224 6.003 ( 23.282 0.000 -0.000) 23.282 6.219 ( 22.257 0.000 -0.000) 22.257 7.192 ( 4.718 0.000 -0.000) 4.718 7.294 ( -3.909 -0.000 0.000) 3.909 8.706 ( -0.532 -0.000 0.000) 0.532 8.732 ( -7.683 -0.000 0.000) 7.683 9.003 ( -0.067 -0.000 0.000) 0.067 9.290 ( -5.343 -0.000 0.000) 5.343 9.399 ( 12.288 0.000 -0.000) 12.288 9.451 ( 2.994 0.000 -0.000) 2.994 9.849 ( -2.451 -0.000 0.000) 2.451 10.195 ( 8.156 0.000 -0.000) 8.156 11.481 ( -2.762 -0.000 0.000) 2.762 11.488 ( 2.759 0.000 -0.000) 2.759 11.625 ( -5.040 -0.000 0.000) 5.040 11.876 ( 7.444 0.000 -0.000) 7.444 11.880 ( -3.846 -0.000 0.000) 3.846 12.169 ( 5.816 0.000 -0.000) 5.816 12.316 ( -5.477 -0.000 0.000) 5.477 12.322 ( -4.404 -0.000 0.000) 4.404 12.425 ( -3.476 -0.000 0.000) 3.476 12.526 ( 4.037 0.000 -0.000) 4.037 12.595 ( 5.761 0.000 -0.000) 5.761 12.699 ( 4.766 0.000 -0.000) 4.766 12.830 ( 1.002 0.000 -0.000) 1.002 12.858 ( 2.195 0.000 -0.000) 2.195 12.915 ( -4.409 -0.000 0.000) 4.409 12.952 ( -1.029 -0.000 0.000) 1.029 ======================= Grid point 95 (66/84) ======================= q-point: (-0.53 -0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.344 ( 5.501 -8.117 -13.833) 16.955 1.403 ( 4.738 -4.082 -18.084) 19.135 1.727 ( 1.147 10.695 1.851) 10.914 1.735 ( -1.272 10.923 1.954) 11.169 1.927 ( 3.333 -2.524 1.715) 4.519 1.942 ( 1.508 -2.502 -2.005) 3.544 2.031 ( 2.901 1.222 0.352) 3.167 2.105 ( 5.868 -7.587 5.535) 11.074 2.182 ( -6.050 -8.332 2.228) 10.536 2.282 ( 10.818 3.961 0.586) 11.535 2.371 ( 14.649 -17.079 -4.438) 22.935 2.596 ( 7.921 -4.766 0.236) 9.247 2.682 ( -3.934 3.264 0.689) 5.158 2.772 ( 0.489 -0.456 1.030) 1.228 2.890 ( 2.283 1.197 7.371) 7.809 3.036 ( 2.987 7.325 -3.182) 8.527 3.103 ( 6.424 8.511 -0.687) 10.686 3.542 ( 1.901 -15.184 1.343) 15.361 3.628 ( -6.716 3.410 0.679) 7.562 3.881 ( 3.654 7.877 0.214) 8.686 4.662 ( -3.799 9.722 0.094) 10.438 4.737 ( -8.320 -2.681 0.117) 8.742 4.938 ( 2.001 -3.063 -0.598) 3.707 5.027 ( -7.848 -3.775 -0.191) 8.710 5.156 ( -5.944 -2.076 -0.323) 6.304 5.618 ( -0.813 7.848 2.949) 8.423 6.462 ( 6.635 -23.450 10.988) 26.733 6.747 ( -2.041 -6.003 1.420) 6.497 7.168 ( -15.936 -7.005 1.997) 17.521 7.808 ( -13.181 5.396 -0.331) 14.246 7.956 ( 14.743 -3.776 0.593) 15.230 8.398 ( 5.586 7.250 4.814) 10.341 9.031 ( 6.588 -3.900 0.211) 7.659 9.181 ( -0.533 0.984 -0.618) 1.278 9.379 ( -4.068 -4.765 -0.534) 6.288 9.775 ( -3.608 6.228 0.327) 7.205 10.294 ( -3.850 -1.737 -1.216) 4.396 10.372 ( -1.058 0.720 0.504) 1.376 11.300 ( 1.304 -3.260 3.109) 4.690 11.351 ( 2.885 -0.119 1.361) 3.192 11.420 ( -0.543 -4.114 0.031) 4.150 11.873 ( -2.957 7.366 1.443) 8.068 12.043 ( 1.255 -2.385 -1.428) 3.050 12.137 ( 1.239 -0.609 0.127) 1.386 12.271 ( 1.613 -0.132 -0.189) 1.629 12.273 ( 0.829 -0.462 -0.719) 1.191 12.361 ( -1.257 -6.481 0.199) 6.605 12.658 ( 1.153 2.668 -0.989) 3.070 12.673 ( 1.226 2.964 -0.440) 3.238 12.753 ( -0.750 -4.919 0.288) 4.984 12.822 ( -2.450 4.695 0.935) 5.378 12.911 ( -1.779 0.301 1.964) 2.667 12.986 ( -1.946 -1.356 -0.424) 2.409 13.012 ( -0.864 0.924 -0.378) 1.320 ======================= Grid point 97 (67/84) ======================= q-point: (-0.53 -0.23 0.53) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.544 ( 4.045 0.000 2.012) 4.517 1.680 ( -5.329 -0.000 0.139) 5.330 1.713 ( 3.369 0.000 -6.698) 7.498 1.742 ( 8.749 0.000 -8.295) 12.056 1.981 ( 1.113 0.000 -0.135) 1.121 2.004 ( 2.673 0.000 -1.394) 3.015 2.025 ( 3.459 0.000 1.611) 3.816 2.084 ( -0.296 -0.000 0.219) 0.368 2.378 ( 14.375 0.000 3.329) 14.755 2.510 ( -7.805 -0.000 0.925) 7.859 2.630 ( -4.256 -0.000 1.151) 4.409 2.670 ( 3.535 0.000 -4.304) 5.570 2.820 ( 5.174 0.000 -1.953) 5.531 2.866 ( 5.681 0.000 -0.657) 5.719 3.064 ( 4.318 -0.000 5.609) 7.078 3.411 ( -2.319 -0.000 -1.036) 2.540 3.538 ( 5.077 0.000 3.418) 6.120 3.610 ( 17.796 0.000 -2.668) 17.994 3.657 ( -3.696 -0.000 1.166) 3.875 4.159 ( -13.335 -0.000 3.686) 13.835 4.335 ( -19.599 -0.000 -0.667) 19.610 4.340 ( 28.571 0.000 -1.052) 28.590 4.697 ( -7.502 -0.000 -0.074) 7.503 4.737 ( 2.247 0.000 1.145) 2.522 5.117 ( 3.629 0.000 0.119) 3.631 5.643 ( -1.982 -0.000 1.410) 2.432 6.394 ( -15.447 -0.000 0.031) 15.447 6.483 ( -16.961 -0.000 1.913) 17.068 6.686 ( 13.831 0.000 10.180) 17.173 7.442 ( -5.819 -0.000 -2.287) 6.252 8.526 ( 14.889 0.000 -0.463) 14.896 8.578 ( 3.521 0.000 2.598) 4.376 9.069 ( -7.823 -0.000 0.277) 7.828 9.206 ( 1.774 0.000 0.056) 1.775 9.400 ( 8.485 0.000 0.321) 8.491 9.590 ( -9.567 -0.000 0.470) 9.579 9.994 ( -7.355 -0.000 -1.812) 7.575 10.252 ( -6.148 -0.000 1.372) 6.299 11.379 ( 0.397 -0.000 0.984) 1.061 11.415 ( 6.279 0.000 2.137) 6.632 11.531 ( 4.242 0.000 -0.277) 4.251 11.849 ( -0.849 -0.000 0.444) 0.958 12.002 ( -4.406 -0.000 -0.448) 4.428 12.206 ( 3.093 0.000 0.614) 3.153 12.250 ( -3.015 -0.000 -0.081) 3.016 12.266 ( 2.164 0.000 -0.950) 2.364 12.401 ( 3.934 0.000 -0.599) 3.980 12.619 ( -3.405 -0.000 -0.212) 3.412 12.690 ( -5.815 -0.000 2.280) 6.246 12.717 ( -3.270 -0.000 -1.506) 3.600 12.806 ( 1.189 0.000 -0.134) 1.197 12.853 ( -2.604 -0.000 0.254) 2.616 12.854 ( 3.010 0.000 1.506) 3.366 13.000 ( 0.232 0.000 -0.825) 0.857 ======================= Grid point 104 (68/84) ======================= q-point: (-0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.733 ( 0.000 0.000 -21.979) 21.979 0.885 ( 0.000 0.000 -23.170) 23.170 1.354 ( 0.000 0.000 -34.376) 34.376 1.853 ( -0.000 -0.000 2.827) 2.827 1.920 ( -0.000 -0.000 0.282) 0.282 2.045 ( -0.000 -0.000 0.199) 0.199 2.079 ( -0.000 -0.000 6.707) 6.707 2.122 ( -0.000 -0.000 7.468) 7.468 2.148 ( -0.000 -0.000 8.684) 8.684 2.193 ( -0.000 -0.000 1.514) 1.514 2.246 ( -0.000 -0.000 4.193) 4.193 2.359 ( 0.000 0.000 -3.452) 3.452 2.770 ( -0.000 -0.000 0.873) 0.873 2.773 ( -0.000 -0.000 0.076) 0.076 3.002 ( 0.000 0.000 -3.198) 3.198 3.133 ( -0.000 -0.000 6.855) 6.855 3.138 ( 0.000 0.000 -0.280) 0.280 3.323 ( -0.000 -0.000 1.385) 1.385 3.572 ( 0.000 0.000 -2.572) 2.572 4.174 ( -0.000 -0.000 0.109) 0.109 4.634 ( -0.000 -0.000 1.184) 1.184 4.804 ( 0.000 0.000 -0.506) 0.506 4.964 ( 0.000 0.000 -0.594) 0.594 5.030 ( 0.000 0.000 -2.217) 2.217 5.175 ( 0.000 0.000 -0.593) 0.593 5.834 ( -0.000 -0.000 7.750) 7.750 6.492 ( -0.000 -0.000 22.559) 22.559 6.681 ( 0.000 0.000 -0.436) 0.436 7.345 ( -0.000 -0.000 3.024) 3.024 7.754 ( -0.000 -0.000 1.967) 1.967 7.985 ( 0.000 0.000 -1.043) 1.043 8.606 ( -0.000 -0.000 8.402) 8.402 8.834 ( 0.000 0.000 -0.650) 0.650 9.184 ( 0.000 0.000 -0.525) 0.525 9.360 ( 0.000 0.000 -0.718) 0.718 9.884 ( -0.000 -0.000 0.664) 0.664 10.274 ( 0.000 0.000 -2.906) 2.906 10.405 ( -0.000 -0.000 0.958) 0.958 11.361 ( -0.000 -0.000 2.482) 2.482 11.363 ( -0.000 -0.000 7.662) 7.662 11.376 ( 0.000 0.000 -0.879) 0.879 11.950 ( 0.000 0.000 -3.478) 3.478 12.042 ( -0.000 -0.000 3.568) 3.568 12.129 ( -0.000 -0.000 0.578) 0.578 12.225 ( 0.000 0.000 -1.596) 1.596 12.242 ( 0.000 0.000 -0.037) 0.037 12.266 ( 0.000 0.000 -1.661) 1.661 12.659 ( -0.000 -0.000 0.351) 0.351 12.668 ( 0.000 0.000 -1.422) 1.422 12.710 ( -0.000 -0.000 0.548) 0.548 12.922 ( -0.000 -0.000 0.627) 0.627 12.942 ( -0.000 -0.000 0.335) 0.335 12.997 ( -0.000 -0.000 0.099) 0.099 13.032 ( -0.000 -0.000 0.748) 0.748 ======================= Grid point 105 (69/84) ======================= q-point: ( 0.25 -0.25 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.412 ( 3.654 14.376 0.000) 14.833 1.412 ( 6.334 19.101 0.000) 20.124 1.612 ( -4.035 -5.809 -0.000) 7.073 1.785 ( 3.340 -5.089 -0.000) 6.087 1.883 ( -0.498 -3.316 -0.000) 3.353 1.965 ( 0.975 -1.250 -0.000) 1.585 2.009 ( 1.728 1.635 0.000) 2.378 2.085 ( 12.333 11.858 0.000) 17.109 2.260 ( 16.219 -14.129 -0.000) 21.510 2.368 ( -7.456 -9.073 -0.000) 11.744 2.575 ( -6.242 5.442 0.000) 8.281 2.669 ( 5.957 -3.213 -0.000) 6.769 2.713 ( 3.523 4.193 0.000) 5.477 2.820 ( 6.421 2.297 -0.000) 6.820 2.879 ( 4.572 5.504 0.000) 7.155 2.909 ( 7.806 -25.792 -0.000) 26.947 3.071 ( -2.259 -1.462 0.000) 2.690 3.311 ( -0.364 19.033 0.000) 19.036 3.817 ( 1.661 -11.653 -0.000) 11.771 3.959 ( 1.651 -5.489 -0.000) 5.731 4.473 ( -3.069 6.566 0.000) 7.248 4.620 ( -4.479 8.588 0.000) 9.685 5.075 ( -7.202 -1.927 0.000) 7.455 5.148 ( -1.442 -12.369 -0.000) 12.452 5.174 ( -5.754 0.242 0.000) 5.759 5.417 ( -1.087 11.268 0.000) 11.320 6.839 ( 0.595 -16.063 -0.000) 16.074 6.852 ( -2.319 -6.831 -0.000) 7.214 7.402 ( -16.438 -18.226 -0.000) 24.544 7.652 ( -14.780 9.589 0.000) 17.618 8.071 ( 14.685 -9.588 -0.000) 17.538 8.218 ( 11.505 7.203 -0.000) 13.574 9.077 ( 2.175 -1.169 -0.000) 2.470 9.157 ( -1.003 2.360 0.000) 2.564 9.505 ( -4.154 -7.134 -0.000) 8.256 9.625 ( -3.892 8.528 0.000) 9.374 10.332 ( -2.228 -1.509 0.000) 2.691 10.351 ( -1.655 1.276 0.000) 2.090 11.350 ( 1.023 -3.273 -0.000) 3.429 11.351 ( 2.208 -1.062 -0.000) 2.450 11.560 ( -1.762 -10.381 -0.000) 10.530 11.703 ( -2.566 8.164 0.000) 8.558 12.100 ( 1.273 -2.217 -0.000) 2.557 12.140 ( 1.589 1.068 -0.000) 1.914 12.271 ( 1.044 0.068 -0.000) 1.046 12.279 ( 0.270 0.688 0.000) 0.739 12.483 ( -1.831 -6.857 -0.000) 7.097 12.612 ( 0.940 2.547 0.000) 2.715 12.633 ( -0.007 0.973 0.000) 0.973 12.709 ( -2.948 6.503 0.000) 7.140 12.869 ( -0.704 -6.498 -0.000) 6.536 12.870 ( -1.408 1.702 0.000) 2.209 12.991 ( -0.740 1.051 0.000) 1.285 13.007 ( -0.933 0.117 0.000) 0.940 ======================= Grid point 107 (70/84) ======================= q-point: ( 0.25 0.75 -0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.515 ( 0.652 0.570 0.000) 0.866 1.634 ( 4.268 4.517 0.000) 6.214 1.832 ( -5.301 -7.086 -0.000) 8.849 1.911 ( 6.434 -4.429 -0.000) 7.811 1.931 ( 2.247 3.705 0.000) 4.333 1.954 ( 3.633 4.010 0.000) 5.411 2.017 ( 3.321 0.137 -0.000) 3.324 2.082 ( -0.083 0.908 0.000) 0.912 2.397 ( -9.161 7.358 0.000) 11.750 2.420 ( 11.973 -7.938 -0.000) 14.366 2.671 ( 0.056 -0.893 -0.000) 0.895 2.711 ( 3.237 -1.132 -0.000) 3.429 2.825 ( 3.048 0.165 -0.000) 3.053 2.940 ( 4.183 -2.262 -0.000) 4.755 3.004 ( 2.952 -0.938 -0.000) 3.097 3.276 ( -4.670 12.375 0.000) 13.227 3.439 ( 11.949 -0.676 -0.000) 11.968 3.658 ( -1.120 -1.194 -0.000) 1.637 3.837 ( 16.667 -13.647 -0.000) 21.541 4.143 ( 1.804 -1.035 -0.000) 2.080 4.313 ( -15.227 2.764 0.000) 15.476 4.412 ( 11.200 -2.888 -0.000) 11.566 4.695 ( -11.635 -1.582 0.000) 11.742 4.714 ( 2.277 0.163 -0.000) 2.283 5.126 ( 3.713 -0.860 -0.000) 3.811 5.549 ( -1.440 7.977 0.000) 8.106 6.404 ( -16.966 -0.986 0.000) 16.995 6.463 ( -17.265 0.134 0.000) 17.266 6.792 ( 11.306 -18.705 -0.000) 21.857 7.430 ( -4.167 3.228 0.000) 5.272 8.526 ( 13.815 0.016 -0.000) 13.815 8.539 ( 4.563 1.064 -0.000) 4.686 9.105 ( -8.400 -3.525 0.000) 9.109 9.188 ( 0.961 1.550 0.000) 1.824 9.347 ( 7.193 4.971 -0.000) 8.743 9.502 ( -9.958 7.420 0.000) 12.419 10.071 ( -6.506 -5.007 0.000) 8.210 10.228 ( -6.220 0.983 0.000) 6.297 11.386 ( 0.200 -2.052 -0.000) 2.062 11.421 ( 5.583 -2.443 -0.000) 6.094 11.529 ( 4.559 0.381 -0.000) 4.575 11.749 ( -0.805 8.501 0.000) 8.539 12.024 ( -4.722 -1.892 0.000) 5.087 12.200 ( 1.868 0.343 -0.000) 1.900 12.244 ( -3.779 0.535 0.000) 3.817 12.323 ( 1.739 -3.379 -0.000) 3.800 12.362 ( 1.794 2.974 0.000) 3.473 12.614 ( -5.291 3.669 0.000) 6.438 12.662 ( -1.976 -2.067 -0.000) 2.860 12.741 ( 1.717 4.950 0.000) 5.240 12.769 ( -4.069 -1.653 0.000) 4.391 12.787 ( 1.573 0.462 -0.000) 1.640 12.939 ( 0.240 -3.991 -0.000) 3.999 13.008 ( 0.849 -0.118 -0.000) 0.858 ======================= Grid point 110 (71/84) ======================= q-point: ( 0.25 -0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.532 ( 1.523 0.000 -0.000) 1.523 1.561 ( 1.180 0.000 -0.000) 1.180 1.929 ( -6.576 -0.000 0.000) 6.576 1.998 ( -0.231 -0.000 0.000) 0.231 1.999 ( -13.094 -0.000 0.000) 13.094 2.011 ( -2.489 -0.000 0.000) 2.489 2.084 ( -0.595 -0.000 0.000) 0.595 2.160 ( 8.628 0.000 -0.000) 8.628 2.287 ( 11.175 0.000 -0.000) 11.175 2.389 ( -6.238 -0.000 0.000) 6.238 2.719 ( -3.388 -0.000 0.000) 3.388 2.745 ( -8.966 -0.000 0.000) 8.966 3.060 ( 18.270 0.000 -0.000) 18.270 3.205 ( -10.915 -0.000 0.000) 10.915 3.243 ( -16.063 -0.000 0.000) 16.063 3.244 ( 7.720 0.000 -0.000) 7.720 3.295 ( 14.520 0.000 -0.000) 14.520 3.400 ( -0.776 -0.000 0.000) 0.776 3.763 ( -2.621 -0.000 0.000) 2.621 4.014 ( 4.296 0.000 -0.000) 4.296 4.153 ( 11.195 0.000 -0.000) 11.195 4.253 ( -9.594 -0.000 0.000) 9.594 5.210 ( -1.582 -0.000 0.000) 1.582 5.242 ( 4.289 0.000 -0.000) 4.289 5.515 ( 27.168 0.000 -0.000) 27.168 5.534 ( -27.612 -0.000 0.000) 27.612 5.782 ( -16.291 -0.000 0.000) 16.291 5.804 ( 18.228 0.000 -0.000) 18.228 7.070 ( 8.324 0.000 -0.000) 8.324 7.352 ( -2.288 -0.000 0.000) 2.288 8.737 ( 4.179 0.000 -0.000) 4.179 8.744 ( -3.254 -0.000 0.000) 3.254 9.147 ( -11.787 -0.000 0.000) 11.787 9.151 ( 12.998 0.000 -0.000) 12.998 9.354 ( 5.711 0.000 -0.000) 5.711 9.408 ( -6.388 -0.000 0.000) 6.388 9.951 ( -7.102 -0.000 0.000) 7.102 10.033 ( 7.946 0.000 -0.000) 7.946 11.427 ( 3.021 0.000 -0.000) 3.021 11.536 ( -2.725 -0.000 0.000) 2.725 11.715 ( 8.836 0.000 -0.000) 8.836 11.743 ( -6.988 -0.000 0.000) 6.988 11.995 ( -7.467 -0.000 0.000) 7.467 12.033 ( 7.756 0.000 -0.000) 7.756 12.352 ( 2.927 0.000 -0.000) 2.927 12.392 ( -1.211 -0.000 0.000) 1.211 12.496 ( -3.856 -0.000 0.000) 3.856 12.505 ( 1.873 0.000 -0.000) 1.873 12.520 ( -4.498 -0.000 0.000) 4.498 12.600 ( 5.371 0.000 -0.000) 5.371 12.814 ( 0.555 0.000 -0.000) 0.555 12.835 ( 0.525 0.000 -0.000) 0.525 12.955 ( 0.915 0.000 -0.000) 0.915 12.981 ( -2.364 -0.000 0.000) 2.364 ======================= Grid point 115 (72/84) ======================= q-point: (-0.48 -0.28 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.265 ( -0.000 -11.690 -19.601) 22.822 1.355 ( -0.000 -5.951 -19.793) 20.668 1.694 ( 0.000 11.777 2.239) 11.988 1.777 ( 0.000 14.744 4.547) 15.429 1.881 ( -0.000 -1.820 -2.719) 3.272 1.942 ( -0.000 -0.752 -3.072) 3.162 1.949 ( -0.000 -3.817 9.571) 10.304 2.053 ( -0.000 -1.590 1.575) 2.238 2.133 ( 0.000 4.148 1.912) 4.567 2.242 ( -0.000 -22.626 -2.776) 22.796 2.326 ( -0.000 -9.887 1.166) 9.956 2.471 ( -0.000 -5.132 0.199) 5.136 2.743 ( 0.000 0.902 1.227) 1.523 2.748 ( 0.000 2.337 -0.049) 2.337 2.861 ( 0.000 4.306 6.886) 8.122 2.994 ( 0.000 8.896 -0.419) 8.906 3.072 ( 0.000 3.648 -2.618) 4.490 3.525 ( -0.000 -16.003 1.165) 16.046 3.737 ( -0.000 -10.394 -1.659) 10.525 3.807 ( 0.000 24.573 2.078) 24.661 4.699 ( 0.000 9.873 0.042) 9.873 4.860 ( 0.000 9.938 -0.847) 9.974 4.873 ( -0.000 -15.859 0.442) 15.865 5.106 ( -0.000 -3.047 -0.483) 3.085 5.221 ( -0.000 -2.024 -0.787) 2.172 5.626 ( 0.000 7.657 3.387) 8.373 6.394 ( -0.000 -25.741 11.919) 28.367 6.763 ( -0.000 -6.262 1.626) 6.470 7.376 ( -0.000 -8.664 1.618) 8.814 7.759 ( -0.000 -3.270 0.963) 3.408 7.974 ( 0.000 2.729 -0.548) 2.783 8.314 ( 0.000 12.727 5.573) 13.894 8.962 ( -0.000 -7.314 0.318) 7.321 9.187 ( 0.000 0.706 -0.714) 1.004 9.419 ( -0.000 -4.745 -0.590) 4.781 9.810 ( 0.000 5.986 0.355) 5.996 10.332 ( -0.000 -1.024 -1.203) 1.580 10.381 ( 0.000 0.637 0.355) 0.730 11.288 ( -0.000 -3.644 3.410) 4.991 11.323 ( -0.000 -0.400 1.631) 1.680 11.426 ( -0.000 -4.372 -0.103) 4.374 11.905 ( 0.000 7.406 1.763) 7.613 12.029 ( -0.000 -2.364 -1.652) 2.885 12.124 ( -0.000 -0.424 0.145) 0.448 12.248 ( -0.000 -0.530 -0.002) 0.530 12.267 ( -0.000 -0.756 -1.150) 1.376 12.374 ( -0.000 -6.874 0.266) 6.879 12.644 ( 0.000 2.158 -0.842) 2.316 12.661 ( 0.000 2.187 -0.656) 2.284 12.761 ( -0.000 -4.962 0.511) 4.988 12.845 ( 0.000 4.358 0.724) 4.418 12.928 ( 0.000 0.562 1.773) 1.860 13.008 ( -0.000 -0.892 -0.188) 0.911 13.021 ( 0.000 1.162 -0.465) 1.251 ======================= Grid point 117 (73/84) ======================= q-point: (-0.48 -0.28 0.48) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.408 ( 7.600 0.000 -5.960) 9.658 1.533 ( 10.270 0.000 -14.144) 17.480 1.753 ( -4.575 -0.000 -2.421) 5.176 1.846 ( -9.031 -0.000 0.400) 9.040 1.923 ( 4.807 0.000 -0.222) 4.812 1.954 ( 1.585 0.000 0.555) 1.679 1.969 ( 2.562 0.000 -1.864) 3.169 2.078 ( 0.865 0.000 0.422) 0.962 2.138 ( 9.606 -0.000 7.759) 12.348 2.562 ( 6.424 0.000 -3.945) 7.539 2.633 ( 3.400 0.000 1.133) 3.584 2.671 ( 4.520 0.000 -1.744) 4.845 2.704 ( 11.940 0.000 -1.490) 12.033 2.724 ( 0.083 0.000 -0.293) 0.305 2.944 ( 5.764 -0.000 6.162) 8.438 3.221 ( 10.794 0.000 -0.581) 10.809 3.400 ( 4.295 0.000 1.518) 4.556 3.506 ( -3.206 -0.000 0.241) 3.215 3.576 ( 19.524 0.000 0.729) 19.538 4.028 ( -1.292 -0.000 -0.195) 1.306 4.401 ( -11.016 -0.000 2.205) 11.235 4.703 ( -17.191 -0.000 -1.010) 17.221 4.716 ( -2.946 -0.000 0.353) 2.967 4.931 ( -10.924 -0.000 0.343) 10.929 5.048 ( 3.382 0.000 -0.386) 3.404 5.679 ( -1.487 -0.000 3.240) 3.565 6.418 ( 13.358 -0.000 13.583) 19.051 6.605 ( -6.739 -0.000 -0.159) 6.740 6.802 ( -16.086 -0.000 2.908) 16.346 7.613 ( -11.767 -0.000 -2.088) 11.950 8.225 ( 16.057 0.000 -0.067) 16.057 8.518 ( 2.581 -0.000 4.389) 5.092 9.188 ( 0.245 0.000 -0.204) 0.319 9.197 ( 10.846 0.000 0.372) 10.852 9.220 ( -6.185 -0.000 -0.026) 6.185 9.747 ( -6.582 -0.000 0.576) 6.608 10.149 ( -7.796 -0.000 -1.913) 8.027 10.342 ( -3.188 -0.000 1.039) 3.353 11.316 ( 3.969 -0.000 3.485) 5.282 11.379 ( -0.320 -0.000 0.176) 0.365 11.433 ( 5.135 0.000 0.687) 5.181 11.897 ( -3.288 -0.000 1.182) 3.494 12.038 ( 0.397 0.000 -1.267) 1.328 12.159 ( 1.900 0.000 0.397) 1.941 12.252 ( -0.634 0.000 -1.333) 1.476 12.280 ( -0.301 0.000 -0.324) 0.442 12.332 ( 3.277 0.000 -0.014) 3.277 12.670 ( -1.865 -0.000 0.086) 1.867 12.727 ( 1.824 0.000 -1.546) 2.391 12.761 ( 2.802 0.000 -0.661) 2.879 12.810 ( -5.999 -0.000 1.992) 6.321 12.851 ( -1.868 -0.000 2.752) 3.326 12.909 ( -2.994 -0.000 0.126) 2.997 13.004 ( -0.713 0.000 -0.877) 1.130 ======================= Grid point 125 (74/84) ======================= q-point: ( 0.30 -0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.350 ( 0.000 20.282 0.000) 20.282 1.352 ( 0.000 19.893 0.000) 19.893 1.692 ( -0.000 -3.181 -0.000) 3.181 1.710 ( -0.000 -10.065 -0.000) 10.065 1.913 ( -0.000 -5.078 -0.000) 5.078 1.934 ( -0.000 -5.171 -0.000) 5.171 1.966 ( 0.000 11.856 0.000) 11.856 1.969 ( 0.000 0.169 0.000) 0.169 2.090 ( -0.000 -7.652 -0.000) 7.652 2.474 ( -0.000 -6.173 -0.000) 6.173 2.560 ( -0.000 -4.672 -0.000) 4.672 2.660 ( 0.000 3.708 0.000) 3.708 2.686 ( 0.000 4.073 0.000) 4.073 2.737 ( 0.000 4.382 0.000) 4.382 2.838 ( 0.000 3.438 0.000) 3.438 2.844 ( -0.000 -29.252 -0.000) 29.252 3.094 ( -0.000 -1.915 -0.000) 1.915 3.323 ( 0.000 23.025 0.000) 23.025 3.803 ( -0.000 -11.459 -0.000) 11.459 3.942 ( -0.000 -7.015 -0.000) 7.015 4.503 ( 0.000 6.862 0.000) 6.862 4.664 ( 0.000 9.772 0.000) 9.772 5.147 ( -0.000 -1.544 -0.000) 1.544 5.152 ( -0.000 -14.124 -0.000) 14.124 5.241 ( 0.000 1.271 0.000) 1.271 5.427 ( 0.000 11.123 0.000) 11.123 6.827 ( -0.000 -19.955 -0.000) 19.955 6.869 ( -0.000 -6.868 -0.000) 6.868 7.670 ( -0.000 -23.565 -0.000) 23.565 7.826 ( -0.000 -3.919 -0.000) 3.919 7.911 ( 0.000 3.721 0.000) 3.721 7.996 ( 0.000 14.746 0.000) 14.746 9.056 ( -0.000 -2.896 -0.000) 2.896 9.168 ( 0.000 2.457 0.000) 2.457 9.545 ( -0.000 -7.156 -0.000) 7.156 9.662 ( 0.000 8.413 0.000) 8.413 10.353 ( -0.000 -0.626 -0.000) 0.626 10.366 ( 0.000 0.867 0.000) 0.867 11.330 ( -0.000 -1.732 -0.000) 1.732 11.342 ( -0.000 -3.263 -0.000) 3.263 11.578 ( -0.000 -11.399 -0.000) 11.399 11.729 ( 0.000 8.490 0.000) 8.490 12.086 ( -0.000 -2.104 -0.000) 2.104 12.123 ( 0.000 1.255 0.000) 1.255 12.258 ( -0.000 -0.259 -0.000) 0.259 12.276 ( 0.000 0.925 0.000) 0.925 12.501 ( -0.000 -7.150 -0.000) 7.150 12.603 ( 0.000 2.362 0.000) 2.362 12.634 ( 0.000 0.731 0.000) 0.731 12.737 ( 0.000 6.624 0.000) 6.624 12.875 ( -0.000 -6.715 -0.000) 6.715 12.885 ( 0.000 1.854 0.000) 1.854 13.000 ( 0.000 1.047 0.000) 1.047 13.018 ( 0.000 0.458 0.000) 0.458 ======================= Grid point 127 (75/84) ======================= q-point: ( 0.30 0.70 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.483 ( 1.312 -2.619 -0.000) 2.929 1.617 ( -0.769 6.994 0.000) 7.036 1.792 ( 3.003 -2.000 -0.000) 3.608 1.831 ( 6.782 9.183 0.000) 11.416 1.886 ( 3.731 1.553 -0.000) 4.041 1.972 ( 1.578 -0.753 -0.000) 1.748 1.996 ( -8.601 -10.038 -0.000) 13.219 2.072 ( 1.133 1.670 0.000) 2.018 2.212 ( 9.614 -14.341 -0.000) 17.265 2.522 ( 11.381 5.137 -0.000) 12.486 2.554 ( -6.998 5.958 0.000) 9.191 2.700 ( 2.567 -1.521 -0.000) 2.984 2.769 ( 2.032 -2.285 -0.000) 3.058 2.865 ( 3.503 -2.641 -0.000) 4.387 2.896 ( 18.063 -10.075 -0.000) 20.683 3.108 ( 9.518 5.118 -0.000) 10.807 3.325 ( 5.397 14.592 0.000) 15.558 3.550 ( 6.012 5.516 0.000) 8.159 3.603 ( 6.614 -15.241 -0.000) 16.614 3.949 ( 5.349 0.075 -0.000) 5.350 4.537 ( -11.539 -5.940 0.000) 12.978 4.550 ( -8.277 9.427 0.000) 12.545 4.824 ( -11.014 -4.445 0.000) 11.878 4.906 ( -8.520 -1.554 0.000) 8.660 5.074 ( 0.557 -1.703 -0.000) 1.791 5.575 ( -1.080 7.247 0.000) 7.327 6.541 ( 10.475 -20.928 -0.000) 23.403 6.647 ( -8.063 -3.687 0.000) 8.866 6.825 ( -16.514 -6.912 0.000) 17.902 7.569 ( -10.483 6.079 0.000) 12.118 8.246 ( 15.140 -2.309 -0.000) 15.315 8.453 ( 4.571 2.196 -0.000) 5.072 9.175 ( -0.505 1.510 0.000) 1.592 9.186 ( 8.882 1.326 -0.000) 8.980 9.272 ( -7.256 -4.785 0.000) 8.692 9.668 ( -7.101 6.712 0.000) 9.771 10.202 ( -6.494 -3.090 0.000) 7.192 10.323 ( -3.514 0.842 0.000) 3.613 11.320 ( 3.738 -3.334 -0.000) 5.008 11.405 ( -0.872 -3.273 -0.000) 3.387 11.423 ( 5.422 0.297 -0.000) 5.430 11.798 ( -3.352 7.655 0.000) 8.357 12.070 ( -0.191 -2.037 -0.000) 2.046 12.165 ( 1.694 -0.871 -0.000) 1.905 12.284 ( -0.538 -0.015 0.000) 0.538 12.308 ( 1.203 0.102 -0.000) 1.207 12.336 ( -0.257 -3.800 -0.000) 3.809 12.690 ( -0.427 1.324 0.000) 1.391 12.702 ( 1.874 4.211 0.000) 4.609 12.727 ( -5.575 4.438 0.000) 7.126 12.754 ( 1.280 -2.711 -0.000) 2.998 12.841 ( -3.238 -0.638 0.000) 3.300 12.953 ( -1.563 -3.037 -0.000) 3.416 13.002 ( -0.339 0.927 0.000) 0.987 ======================= Grid point 130 (76/84) ======================= q-point: ( 0.30 0.70 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.526 ( -0.487 -0.000 0.000) 0.487 1.581 ( -3.150 -0.000 0.000) 3.150 1.972 ( 12.244 0.000 -0.000) 12.244 1.985 ( 8.851 0.000 -0.000) 8.851 1.990 ( -0.677 -0.000 0.000) 0.677 1.997 ( 0.304 0.000 -0.000) 0.304 2.055 ( -1.858 -0.000 0.000) 1.858 2.081 ( 1.217 0.000 -0.000) 1.217 2.306 ( -10.803 -0.000 0.000) 10.803 2.513 ( -6.119 -0.000 0.000) 6.119 2.700 ( 18.867 0.000 -0.000) 18.867 2.754 ( 0.333 0.000 -0.000) 0.333 2.864 ( -2.506 -0.000 0.000) 2.506 3.052 ( 9.694 0.000 -0.000) 9.694 3.090 ( 7.268 0.000 -0.000) 7.268 3.402 ( -0.159 -0.000 0.000) 0.159 3.430 ( -11.649 -0.000 0.000) 11.649 3.521 ( -7.462 -0.000 0.000) 7.462 3.881 ( -9.991 -0.000 0.000) 9.991 3.930 ( 6.810 0.000 -0.000) 6.810 4.053 ( -4.920 -0.000 0.000) 4.920 4.461 ( -11.442 -0.000 0.000) 11.442 4.958 ( 30.271 0.000 -0.000) 30.271 4.986 ( 18.960 0.000 -0.000) 18.960 5.179 ( 3.059 0.000 -0.000) 3.059 5.623 ( 1.809 0.000 -0.000) 1.809 6.021 ( -22.639 -0.000 0.000) 22.639 6.135 ( -18.229 -0.000 0.000) 18.229 6.865 ( 12.817 0.000 -0.000) 12.817 7.392 ( -2.276 -0.000 0.000) 2.276 8.644 ( 4.961 0.000 -0.000) 4.961 8.768 ( 5.977 0.000 -0.000) 5.977 8.963 ( 1.385 0.000 -0.000) 1.385 9.258 ( 3.902 0.000 -0.000) 3.902 9.380 ( -11.681 -0.000 0.000) 11.681 9.490 ( -0.301 -0.000 0.000) 0.301 9.933 ( 0.857 0.000 -0.000) 0.857 10.099 ( -7.852 -0.000 0.000) 7.852 11.382 ( 1.466 0.000 -0.000) 1.466 11.546 ( 8.482 0.000 -0.000) 8.482 11.574 ( -0.595 -0.000 0.000) 0.595 11.885 ( -7.314 -0.000 0.000) 7.314 11.895 ( 5.669 0.000 -0.000) 5.669 12.144 ( -7.254 -0.000 0.000) 7.254 12.272 ( 4.338 0.000 -0.000) 4.338 12.341 ( 4.174 0.000 -0.000) 4.174 12.498 ( 5.098 0.000 -0.000) 5.098 12.548 ( -4.075 -0.000 0.000) 4.075 12.572 ( -4.165 -0.000 0.000) 4.165 12.631 ( -5.992 -0.000 0.000) 5.992 12.816 ( -0.957 -0.000 0.000) 0.957 12.825 ( 0.666 0.000 -0.000) 0.666 12.914 ( 3.219 0.000 -0.000) 3.219 13.007 ( -0.436 -0.000 0.000) 0.436 ======================= Grid point 139 (77/84) ======================= q-point: (-0.43 -0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.255 ( 8.702 0.000 -14.794) 17.163 1.356 ( 7.301 0.000 -18.892) 20.254 1.832 ( -0.512 0.000 -0.555) 0.755 1.853 ( -0.188 0.000 -1.816) 1.826 1.898 ( 2.686 -0.000 5.439) 6.066 1.940 ( -0.416 0.000 -2.678) 2.710 2.021 ( 2.326 -0.000 6.563) 6.963 2.040 ( -7.804 -0.000 0.574) 7.825 2.061 ( -0.299 -0.000 0.142) 0.331 2.184 ( 22.210 0.000 -4.650) 22.691 2.365 ( 13.623 0.000 2.270) 13.810 2.524 ( 8.375 0.000 -2.105) 8.635 2.729 ( -2.509 -0.000 1.386) 2.867 2.757 ( -1.456 -0.000 0.215) 1.472 2.909 ( 0.034 -0.000 9.627) 9.627 3.140 ( 1.401 0.000 -2.889) 3.211 3.239 ( 10.811 0.000 -0.607) 10.828 3.327 ( 2.713 0.000 1.336) 3.024 3.577 ( -3.264 -0.000 -1.241) 3.492 4.118 ( -4.537 -0.000 0.739) 4.597 4.564 ( -5.659 -0.000 1.055) 5.756 4.783 ( -3.091 -0.000 -0.307) 3.106 4.966 ( -9.065 -0.000 -1.214) 9.146 4.995 ( 1.453 0.000 -0.438) 1.517 5.111 ( -7.137 -0.000 0.026) 7.137 5.699 ( -0.630 -0.000 5.000) 5.039 6.195 ( 9.001 -0.000 16.701) 18.972 6.677 ( -1.508 -0.000 -0.280) 1.534 7.105 ( -14.954 -0.000 2.623) 15.183 7.861 ( -12.292 -0.000 -1.369) 12.368 7.918 ( 15.179 0.000 0.665) 15.194 8.480 ( 1.391 -0.000 5.746) 5.912 8.969 ( 10.880 0.000 0.026) 10.880 9.190 ( -0.216 0.000 -0.351) 0.412 9.331 ( -4.104 -0.000 -0.387) 4.122 9.842 ( -3.248 -0.000 0.568) 3.297 10.273 ( -4.653 -0.000 -1.879) 5.018 10.380 ( -1.047 -0.000 0.701) 1.260 11.261 ( 1.769 -0.000 4.531) 4.864 11.351 ( 3.108 0.000 1.495) 3.449 11.387 ( -0.362 0.000 -0.442) 0.571 11.958 ( -2.760 -0.000 1.855) 3.325 12.016 ( 1.181 0.000 -1.974) 2.301 12.130 ( 1.065 0.000 0.337) 1.117 12.259 ( 0.209 0.000 -1.512) 1.527 12.274 ( 2.697 0.000 0.213) 2.705 12.285 ( -0.374 0.000 -0.626) 0.729 12.688 ( 1.766 0.000 -1.067) 2.063 12.694 ( -0.747 -0.000 0.313) 0.810 12.710 ( 2.274 0.000 -0.396) 2.309 12.885 ( -1.240 -0.000 2.137) 2.471 12.899 ( -2.878 -0.000 1.525) 3.257 12.966 ( -2.663 -0.000 -0.023) 2.663 13.023 ( -1.022 -0.000 -0.703) 1.240 ======================= Grid point 149 (78/84) ======================= q-point: ( 0.35 0.65 -0.55) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.489 ( -1.715 -6.060 -0.000) 6.298 1.612 ( 1.070 3.519 0.000) 3.678 1.717 ( 4.424 11.640 0.000) 12.452 1.770 ( 0.310 5.572 0.000) 5.581 1.808 ( 3.617 -4.549 -0.000) 5.812 1.925 ( 6.430 -4.221 -0.000) 7.692 2.009 ( 6.009 -3.250 -0.000) 6.832 2.066 ( 2.459 -2.427 -0.000) 3.455 2.162 ( -6.788 -8.010 -0.000) 10.499 2.276 ( 10.845 4.661 -0.000) 11.804 2.481 ( 15.000 -15.778 -0.000) 21.770 2.593 ( 7.676 -3.744 -0.000) 8.541 2.664 ( -3.697 2.985 0.000) 4.752 2.738 ( 0.687 0.790 0.000) 1.047 2.814 ( 2.161 -1.074 -0.000) 2.413 3.086 ( -1.105 3.495 0.000) 3.665 3.096 ( 9.762 11.915 0.000) 15.403 3.530 ( 1.827 -15.522 -0.000) 15.630 3.619 ( -7.654 6.569 0.000) 10.086 3.880 ( 4.018 5.854 0.000) 7.101 4.662 ( -3.828 10.254 0.000) 10.946 4.735 ( -8.598 -3.926 0.000) 9.452 4.944 ( 2.563 -2.574 -0.000) 3.633 5.027 ( -8.257 -3.111 0.000) 8.824 5.158 ( -6.418 -2.483 0.000) 6.881 5.589 ( -0.393 6.280 0.000) 6.292 6.357 ( 7.486 -28.152 -0.000) 29.130 6.734 ( -1.849 -4.997 -0.000) 5.328 7.149 ( -16.177 -7.544 0.000) 17.850 7.810 ( -13.077 6.259 0.000) 14.498 7.950 ( 15.000 -3.866 -0.000) 15.490 8.352 ( 6.012 6.277 0.000) 8.692 9.029 ( 6.631 -3.978 -0.000) 7.733 9.187 ( -0.632 0.783 0.000) 1.006 9.384 ( -4.125 -4.874 -0.000) 6.385 9.772 ( -3.578 6.126 0.000) 7.095 10.305 ( -3.838 -1.255 0.000) 4.038 10.367 ( -1.198 0.578 0.000) 1.330 11.270 ( 1.593 -4.552 -0.000) 4.823 11.338 ( 3.147 -0.280 -0.000) 3.159 11.421 ( -0.679 -3.703 -0.000) 3.765 11.860 ( -2.718 7.206 0.000) 7.702 12.056 ( 1.062 -1.958 -0.000) 2.227 12.136 ( 1.246 -0.773 -0.000) 1.466 12.270 ( 1.960 0.031 -0.000) 1.960 12.283 ( 0.310 -0.402 -0.000) 0.508 12.359 ( -1.211 -5.878 -0.000) 6.002 12.672 ( 1.575 3.002 0.000) 3.390 12.675 ( 0.840 2.799 0.000) 2.922 12.751 ( -0.447 -5.220 -0.000) 5.239 12.810 ( -2.774 4.056 0.000) 4.913 12.891 ( -1.922 0.276 0.000) 1.941 12.989 ( -1.846 -1.708 -0.000) 2.515 13.016 ( -0.881 1.308 0.000) 1.577 ======================= Grid point 152 (79/84) ======================= q-point: ( 0.35 0.65 -0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.519 ( 2.382 0.000 -0.000) 2.382 1.676 ( -6.344 -0.000 0.000) 6.344 1.795 ( 4.035 0.000 -0.000) 4.035 1.831 ( 6.720 0.000 -0.000) 6.720 1.982 ( 1.144 0.000 -0.000) 1.144 1.987 ( 0.770 0.000 -0.000) 0.770 2.027 ( 4.341 0.000 -0.000) 4.341 2.076 ( -0.191 -0.000 0.000) 0.191 2.342 ( 17.685 0.000 -0.000) 17.685 2.499 ( -8.626 -0.000 0.000) 8.626 2.619 ( -4.828 -0.000 0.000) 4.828 2.700 ( 4.866 0.000 -0.000) 4.866 2.840 ( 4.359 0.000 -0.000) 4.359 2.915 ( 5.126 0.000 -0.000) 5.126 2.983 ( 4.318 0.000 -0.000) 4.318 3.429 ( -2.786 -0.000 0.000) 2.786 3.496 ( 5.856 0.000 -0.000) 5.856 3.637 ( -8.352 -0.000 0.000) 8.352 3.644 ( 23.364 0.000 -0.000) 23.364 4.123 ( -13.972 -0.000 0.000) 13.972 4.341 ( -19.999 -0.000 0.000) 19.999 4.350 ( 28.862 0.000 -0.000) 28.862 4.704 ( -11.476 -0.000 0.000) 11.476 4.719 ( 5.989 0.000 -0.000) 5.989 5.116 ( 3.342 0.000 -0.000) 3.342 5.630 ( -1.180 -0.000 0.000) 1.180 6.394 ( -15.553 -0.000 0.000) 15.553 6.465 ( -16.218 -0.000 0.000) 16.218 6.588 ( 15.502 0.000 -0.000) 15.502 7.463 ( -5.772 -0.000 0.000) 5.772 8.531 ( 15.023 0.000 -0.000) 15.023 8.553 ( 4.419 0.000 -0.000) 4.419 9.067 ( -8.086 -0.000 0.000) 8.086 9.206 ( 1.619 0.000 -0.000) 1.619 9.397 ( 8.774 0.000 -0.000) 8.774 9.586 ( -9.494 -0.000 0.000) 9.494 10.011 ( -7.471 -0.000 0.000) 7.471 10.239 ( -6.248 -0.000 0.000) 6.248 11.369 ( -0.003 -0.000 0.000) 0.003 11.395 ( 6.946 0.000 -0.000) 6.946 11.534 ( 4.659 0.000 -0.000) 4.659 11.845 ( -0.509 -0.000 0.000) 0.509 12.006 ( -4.675 -0.000 0.000) 4.675 12.200 ( 2.986 0.000 -0.000) 2.986 12.251 ( -3.437 -0.000 0.000) 3.437 12.275 ( 2.176 0.000 -0.000) 2.176 12.407 ( 4.281 0.000 -0.000) 4.281 12.622 ( -3.245 -0.000 0.000) 3.245 12.668 ( -5.911 -0.000 0.000) 5.911 12.737 ( -4.818 -0.000 0.000) 4.818 12.804 ( 1.670 0.000 -0.000) 1.670 12.838 ( 4.351 0.000 -0.000) 4.351 12.851 ( -2.572 -0.000 0.000) 2.572 13.008 ( 0.098 0.000 -0.000) 0.098 ======================= Grid point 160 (80/84) ======================= q-point: (-0.38 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.136 ( 0.000 0.000 -21.911) 21.911 1.280 ( 0.000 0.000 -20.582) 20.582 1.813 ( -0.000 -0.000 1.659) 1.659 1.867 ( -0.000 -0.000 8.390) 8.390 1.904 ( -0.000 -0.000 12.211) 12.211 1.908 ( 0.000 0.000 -25.055) 25.055 2.001 ( -0.000 -0.000 4.738) 4.738 2.010 ( -0.000 -0.000 3.479) 3.479 2.046 ( 0.000 0.000 -0.240) 0.240 2.169 ( -0.000 -0.000 1.089) 1.089 2.175 ( -0.000 -0.000 3.299) 3.299 2.410 ( 0.000 0.000 -2.024) 2.024 2.753 ( -0.000 -0.000 1.264) 1.264 2.771 ( -0.000 -0.000 0.082) 0.082 2.908 ( -0.000 -0.000 10.814) 10.814 3.113 ( 0.000 0.000 -2.492) 2.492 3.164 ( 0.000 0.000 -2.213) 2.213 3.301 ( -0.000 -0.000 0.931) 0.931 3.612 ( 0.000 0.000 -1.679) 1.679 4.164 ( -0.000 -0.000 0.899) 0.899 4.618 ( -0.000 -0.000 0.601) 0.601 4.815 ( 0.000 0.000 -0.651) 0.651 4.974 ( 0.000 0.000 -0.411) 0.411 5.062 ( 0.000 0.000 -1.223) 1.223 5.184 ( 0.000 0.000 -0.429) 0.429 5.705 ( -0.000 -0.000 5.791) 5.791 6.102 ( -0.000 -0.000 18.191) 18.191 6.688 ( 0.000 0.000 -0.320) 0.320 7.298 ( -0.000 -0.000 1.924) 1.924 7.722 ( -0.000 -0.000 1.393) 1.393 8.002 ( 0.000 0.000 -0.754) 0.754 8.466 ( -0.000 -0.000 6.248) 6.248 8.845 ( 0.000 0.000 -0.476) 0.476 9.192 ( 0.000 0.000 -0.399) 0.399 9.371 ( 0.000 0.000 -0.451) 0.451 9.873 ( -0.000 -0.000 0.513) 0.513 10.319 ( 0.000 0.000 -1.855) 1.855 10.390 ( -0.000 -0.000 0.623) 0.623 11.244 ( -0.000 -0.000 4.913) 4.913 11.320 ( -0.000 -0.000 1.806) 1.806 11.390 ( 0.000 0.000 -0.666) 0.666 11.988 ( -0.000 -0.000 2.176) 2.176 12.004 ( 0.000 0.000 -2.217) 2.217 12.119 ( -0.000 -0.000 0.432) 0.432 12.243 ( -0.000 -0.000 0.015) 0.015 12.255 ( 0.000 0.000 -1.518) 1.518 12.289 ( 0.000 0.000 -0.845) 0.845 12.666 ( 0.000 0.000 -0.984) 0.984 12.688 ( 0.000 0.000 -0.742) 0.742 12.701 ( -0.000 -0.000 0.397) 0.397 12.896 ( -0.000 -0.000 1.877) 1.877 12.925 ( -0.000 -0.000 1.183) 1.183 12.995 ( -0.000 -0.000 0.085) 0.085 13.034 ( 0.000 0.000 -0.639) 0.639 ======================= Grid point 170 (81/84) ======================= q-point: ( 0.40 0.60 -0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.519 ( -0.000 -8.973 -0.000) 8.973 1.598 ( 0.000 1.928 0.000) 1.928 1.672 ( 0.000 12.013 0.000) 12.013 1.758 ( 0.000 13.091 0.000) 13.091 1.777 ( -0.000 -9.417 -0.000) 9.417 1.783 ( -0.000 -6.503 -0.000) 6.503 1.973 ( 0.000 0.177 0.000) 0.177 2.049 ( -0.000 -0.024 -0.000) 0.024 2.112 ( 0.000 3.847 0.000) 3.847 2.312 ( -0.000 -9.804 -0.000) 9.804 2.356 ( -0.000 -17.755 -0.000) 17.755 2.469 ( -0.000 -3.959 -0.000) 3.959 2.694 ( 0.000 1.044 0.000) 1.044 2.749 ( 0.000 2.210 0.000) 2.210 2.781 ( 0.000 1.004 0.000) 1.004 3.010 ( 0.000 10.679 0.000) 10.679 3.099 ( 0.000 2.965 0.000) 2.965 3.515 ( -0.000 -15.636 -0.000) 15.636 3.753 ( -0.000 -10.364 -0.000) 10.364 3.786 ( 0.000 25.213 0.000) 25.213 4.700 ( 0.000 10.521 0.000) 10.521 4.867 ( -0.000 -16.031 -0.000) 16.031 4.868 ( 0.000 9.545 0.000) 9.545 5.110 ( -0.000 -2.414 -0.000) 2.414 5.228 ( -0.000 -2.314 -0.000) 2.314 5.593 ( 0.000 5.811 0.000) 5.811 6.280 ( -0.000 -30.868 -0.000) 30.868 6.748 ( -0.000 -5.174 -0.000) 5.174 7.361 ( -0.000 -8.986 -0.000) 8.986 7.750 ( -0.000 -3.623 -0.000) 3.623 7.979 ( 0.000 2.912 0.000) 2.912 8.260 ( 0.000 12.121 0.000) 12.121 8.960 ( -0.000 -7.233 -0.000) 7.233 9.194 ( 0.000 0.458 0.000) 0.458 9.425 ( -0.000 -4.844 -0.000) 4.844 9.806 ( 0.000 5.922 0.000) 5.922 10.343 ( -0.000 -0.528 -0.000) 0.528 10.377 ( 0.000 0.487 0.000) 0.487 11.255 ( -0.000 -5.044 -0.000) 5.044 11.307 ( -0.000 -0.602 -0.000) 0.602 11.428 ( -0.000 -3.868 -0.000) 3.868 11.889 ( 0.000 7.175 0.000) 7.175 12.044 ( -0.000 -1.870 -0.000) 1.870 12.122 ( -0.000 -0.605 -0.000) 0.605 12.248 ( -0.000 -0.550 -0.000) 0.550 12.279 ( -0.000 -0.514 -0.000) 0.514 12.371 ( -0.000 -6.214 -0.000) 6.214 12.654 ( 0.000 2.382 0.000) 2.382 12.667 ( 0.000 2.247 0.000) 2.247 12.756 ( -0.000 -5.235 -0.000) 5.235 12.836 ( 0.000 3.623 0.000) 3.623 12.910 ( 0.000 0.658 0.000) 0.658 13.010 ( -0.000 -1.097 -0.000) 1.097 13.026 ( 0.000 1.371 0.000) 1.371 ======================= Grid point 173 (82/84) ======================= q-point: ( 0.40 0.60 -0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.449 ( 3.292 0.000 -0.000) 3.292 1.698 ( 4.494 0.000 -0.000) 4.494 1.806 ( -3.443 -0.000 0.000) 3.443 1.849 ( -8.773 -0.000 0.000) 8.773 1.925 ( 5.376 0.000 -0.000) 5.376 1.927 ( 7.328 0.000 -0.000) 7.328 1.967 ( 2.034 0.000 -0.000) 2.034 2.026 ( 6.202 0.000 -0.000) 6.202 2.096 ( 3.585 0.000 -0.000) 3.585 2.570 ( 8.390 0.000 -0.000) 8.390 2.635 ( -4.546 -0.000 0.000) 4.546 2.684 ( 1.075 0.000 -0.000) 1.075 2.732 ( 3.482 0.000 -0.000) 3.482 2.792 ( 21.461 0.000 -0.000) 21.461 2.833 ( 3.263 0.000 -0.000) 3.263 3.228 ( 10.817 0.000 -0.000) 10.817 3.385 ( 4.935 0.000 -0.000) 4.935 3.504 ( -4.603 -0.000 0.000) 4.603 3.569 ( 18.434 0.000 -0.000) 18.434 4.028 ( -0.303 -0.000 0.000) 0.303 4.379 ( -11.742 -0.000 0.000) 11.742 4.713 ( -17.253 -0.000 0.000) 17.253 4.714 ( -3.224 -0.000 0.000) 3.224 4.927 ( -10.932 -0.000 0.000) 10.932 5.051 ( 3.224 0.000 -0.000) 3.224 5.648 ( -0.537 -0.000 0.000) 0.537 6.287 ( 15.088 0.000 -0.000) 15.088 6.608 ( -6.785 -0.000 0.000) 6.785 6.773 ( -15.942 -0.000 0.000) 15.942 7.632 ( -11.565 -0.000 0.000) 11.565 8.226 ( 16.326 0.000 -0.000) 16.326 8.476 ( 3.414 0.000 -0.000) 3.414 9.190 ( 0.146 0.000 -0.000) 0.146 9.193 ( 11.721 0.000 -0.000) 11.721 9.221 ( -7.315 -0.000 0.000) 7.315 9.741 ( -6.556 -0.000 0.000) 6.556 10.167 ( -7.789 -0.000 0.000) 7.789 10.332 ( -3.385 -0.000 0.000) 3.385 11.283 ( 4.578 0.000 -0.000) 4.578 11.377 ( -0.699 -0.000 0.000) 0.699 11.427 ( 5.606 0.000 -0.000) 5.606 11.885 ( -2.929 -0.000 0.000) 2.929 12.049 ( -0.031 -0.000 0.000) 0.031 12.155 ( 1.817 0.000 -0.000) 1.817 12.267 ( -0.976 -0.000 0.000) 0.976 12.281 ( -0.202 -0.000 0.000) 0.202 12.332 ( 3.500 0.000 -0.000) 3.500 12.670 ( -1.717 -0.000 0.000) 1.717 12.759 ( 3.523 0.000 -0.000) 3.523 12.761 ( 2.718 0.000 -0.000) 2.718 12.790 ( -6.182 -0.000 0.000) 6.182 12.815 ( -3.189 -0.000 0.000) 3.189 12.908 ( -3.102 -0.000 0.000) 3.102 13.012 ( -0.700 -0.000 0.000) 0.700 ======================= Grid point 195 (83/84) ======================= q-point: ( 0.45 0.55 -0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.415 ( 0.371 0.000 -0.000) 0.371 1.627 ( 2.574 0.000 -0.000) 2.574 1.731 ( 8.852 0.000 -0.000) 8.852 1.833 ( 4.298 0.000 -0.000) 4.298 1.869 ( 9.045 0.000 -0.000) 9.045 1.886 ( -4.527 -0.000 0.000) 4.527 1.979 ( 0.666 0.000 -0.000) 0.666 2.034 ( -9.593 -0.000 0.000) 9.593 2.062 ( 1.207 0.000 -0.000) 1.207 2.337 ( 14.463 0.000 -0.000) 14.463 2.337 ( 16.728 0.000 -0.000) 16.728 2.544 ( 8.671 0.000 -0.000) 8.671 2.694 ( -1.555 -0.000 0.000) 1.555 2.755 ( -1.566 -0.000 0.000) 1.566 2.797 ( 0.672 0.000 -0.000) 0.672 3.178 ( -0.800 -0.000 0.000) 0.800 3.240 ( 11.352 0.000 -0.000) 11.352 3.315 ( 2.356 0.000 -0.000) 2.356 3.589 ( -3.689 -0.000 0.000) 3.689 4.109 ( -4.345 -0.000 0.000) 4.345 4.554 ( -6.090 -0.000 0.000) 6.090 4.787 ( -3.403 -0.000 0.000) 3.403 4.978 ( -9.704 -0.000 0.000) 9.704 4.998 ( 2.080 0.000 -0.000) 2.080 5.110 ( -7.481 -0.000 0.000) 7.481 5.651 ( 0.118 0.000 -0.000) 0.118 6.032 ( 10.399 0.000 -0.000) 10.399 6.680 ( -1.511 -0.000 0.000) 1.511 7.080 ( -15.361 -0.000 0.000) 15.361 7.874 ( -11.886 -0.000 0.000) 11.886 7.911 ( 15.643 0.000 -0.000) 15.643 8.425 ( 1.883 0.000 -0.000) 1.883 8.969 ( 10.541 0.000 -0.000) 10.541 9.193 ( -0.264 -0.000 0.000) 0.264 9.334 ( -4.170 -0.000 0.000) 4.170 9.836 ( -3.277 -0.000 0.000) 3.277 10.290 ( -4.631 -0.000 0.000) 4.631 10.374 ( -1.156 -0.000 0.000) 1.156 11.219 ( 2.136 0.000 -0.000) 2.136 11.337 ( 3.406 0.000 -0.000) 3.406 11.391 ( -0.577 -0.000 0.000) 0.577 11.941 ( -2.502 -0.000 0.000) 2.502 12.035 ( 0.948 0.000 -0.000) 0.948 12.127 ( 1.102 0.000 -0.000) 1.102 12.272 ( 2.654 0.000 -0.000) 2.654 12.276 ( 0.466 0.000 -0.000) 0.466 12.288 ( -0.834 -0.000 0.000) 0.834 12.691 ( -0.661 -0.000 0.000) 0.661 12.707 ( 2.526 0.000 -0.000) 2.526 12.709 ( 1.603 0.000 -0.000) 1.603 12.860 ( -1.529 -0.000 0.000) 1.529 12.883 ( -3.132 -0.000 0.000) 3.132 12.966 ( -2.626 -0.000 0.000) 2.626 13.031 ( -0.977 -0.000 0.000) 0.977 ======================= Grid point 217 (84/84) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.417 ( 0.000 -0.000 0.000) 0.000 1.602 ( 0.000 0.000 0.000) 0.000 1.641 ( 0.000 0.000 0.000) 0.000 1.708 ( 0.000 0.000 0.000) 0.000 1.805 ( 0.000 -0.000 0.000) 0.000 1.958 ( 0.000 0.000 0.000) 0.000 1.974 ( 0.000 0.000 0.000) 0.000 2.049 ( -0.000 -0.000 0.000) 0.000 2.143 ( 0.000 0.000 0.000) 0.000 2.158 ( 0.000 -0.000 0.000) 0.000 2.206 ( 0.000 0.000 0.000) 0.000 2.428 ( -0.000 -0.000 0.000) 0.000 2.707 ( -0.000 -0.000 0.000) 0.000 2.770 ( 0.000 -0.000 0.000) 0.000 2.792 ( 0.000 -0.000 0.000) 0.000 3.139 ( 0.000 0.000 0.000) 0.000 3.190 ( -0.000 -0.000 0.000) 0.000 3.292 ( 0.000 -0.000 0.000) 0.000 3.627 ( 0.000 -0.000 0.000) 0.000 4.153 ( 0.000 0.000 0.000) 0.000 4.612 ( 0.000 0.000 0.000) 0.000 4.822 ( 0.000 0.000 0.000) 0.000 4.977 ( 0.000 -0.000 0.000) 0.000 5.073 ( 0.000 -0.000 0.000) 0.000 5.188 ( 0.000 -0.000 0.000) 0.000 5.649 ( 0.000 0.000 0.000) 0.000 5.924 ( 0.000 -0.000 0.000) 0.000 6.691 ( 0.000 0.000 0.000) 0.000 7.280 ( 0.000 -0.000 0.000) 0.000 7.709 ( 0.000 0.000 0.000) 0.000 8.009 ( 0.000 0.000 0.000) 0.000 8.406 ( -0.000 -0.000 0.000) 0.000 8.849 ( -0.000 -0.000 0.000) 0.000 9.196 ( 0.000 -0.000 0.000) 0.000 9.375 ( 0.000 0.000 0.000) 0.000 9.868 ( 0.000 0.000 0.000) 0.000 10.336 ( 0.000 0.000 0.000) 0.000 10.384 ( 0.000 0.000 0.000) 0.000 11.199 ( 0.000 -0.000 0.000) 0.000 11.303 ( 0.000 0.000 0.000) 0.000 11.397 ( 0.000 -0.000 0.000) 0.000 11.968 ( 0.000 0.000 0.000) 0.000 12.025 ( -0.000 -0.000 0.000) 0.000 12.115 ( 0.000 -0.000 0.000) 0.000 12.242 ( 0.000 0.000 0.000) 0.000 12.270 ( 0.000 0.000 0.000) 0.000 12.296 ( 0.000 -0.000 0.000) 0.000 12.679 ( 0.000 0.000 0.000) 0.000 12.695 ( 0.000 0.000 0.000) 0.000 12.698 ( 0.000 -0.000 0.000) 0.000 12.875 ( 0.000 0.000 0.000) 0.000 12.912 ( 0.000 -0.000 0.000) 0.000 12.994 ( 0.000 -0.000 0.000) 0.000 13.042 ( 0.000 0.000 0.000) 0.000 =================== 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 3/21600 10.0 298.878 286.878 243.317 -0.000 -0.000 0.000 3/21600 20.0 55.424 49.497 36.744 -0.000 -0.000 0.000 3/21600 30.0 28.117 24.853 15.606 -0.000 -0.000 0.000 3/21600 40.0 19.429 16.952 9.467 -0.000 -0.000 0.000 3/21600 50.0 15.266 13.098 6.748 -0.000 -0.000 0.000 3/21600 60.0 12.830 10.800 5.254 -0.000 -0.000 0.000 3/21600 70.0 11.206 9.257 4.317 -0.000 -0.000 0.000 3/21600 80.0 10.017 8.136 3.675 -0.000 -0.000 0.000 3/21600 90.0 9.088 7.277 3.206 -0.000 -0.000 0.000 3/21600 100.0 8.331 6.592 2.848 -0.000 -0.000 0.000 3/21600 110.0 7.695 6.032 2.564 -0.000 -0.000 0.000 3/21600 120.0 7.150 5.562 2.334 -0.000 -0.000 0.000 3/21600 130.0 6.678 5.163 2.142 -0.000 -0.000 0.000 3/21600 140.0 6.263 4.819 1.980 -0.000 -0.000 0.000 3/21600 150.0 5.895 4.519 1.842 -0.000 -0.000 0.000 3/21600 160.0 5.568 4.255 1.722 -0.000 -0.000 0.000 3/21600 170.0 5.274 4.020 1.617 -0.000 -0.000 0.000 3/21600 180.0 5.009 3.810 1.524 -0.000 -0.000 0.000 3/21600 190.0 4.769 3.622 1.441 -0.000 -0.000 0.000 3/21600 200.0 4.550 3.451 1.367 -0.000 -0.000 0.000 3/21600 210.0 4.351 3.296 1.301 -0.000 -0.000 0.000 3/21600 220.0 4.167 3.154 1.240 -0.000 -0.000 0.000 3/21600 230.0 3.998 3.024 1.185 -0.000 -0.000 0.000 3/21600 240.0 3.843 2.904 1.135 -0.000 -0.000 0.000 3/21600 250.0 3.698 2.793 1.089 -0.000 -0.000 0.000 3/21600 260.0 3.564 2.691 1.047 -0.000 -0.000 0.000 3/21600 270.0 3.439 2.596 1.007 -0.000 -0.000 0.000 3/21600 280.0 3.323 2.507 0.971 -0.000 -0.000 0.000 3/21600 290.0 3.214 2.424 0.937 -0.000 -0.000 0.000 3/21600 300.0 3.112 2.346 0.906 -0.000 -0.000 0.000 3/21600 310.0 3.016 2.273 0.876 -0.000 -0.000 0.000 3/21600 320.0 2.925 2.205 0.848 -0.000 -0.000 0.000 3/21600 330.0 2.840 2.141 0.823 -0.000 -0.000 0.000 3/21600 340.0 2.760 2.080 0.798 -0.000 -0.000 0.000 3/21600 350.0 2.684 2.022 0.775 -0.000 -0.000 0.000 3/21600 360.0 2.612 1.968 0.754 -0.000 -0.000 0.000 3/21600 370.0 2.544 1.916 0.733 -0.000 -0.000 0.000 3/21600 380.0 2.479 1.867 0.714 -0.000 -0.000 0.000 3/21600 390.0 2.417 1.821 0.695 -0.000 -0.000 0.000 3/21600 400.0 2.359 1.777 0.678 -0.000 -0.000 0.000 3/21600 410.0 2.303 1.735 0.661 -0.000 -0.000 0.000 3/21600 420.0 2.250 1.694 0.645 -0.000 -0.000 0.000 3/21600 430.0 2.199 1.656 0.630 -0.000 -0.000 0.000 3/21600 440.0 2.150 1.619 0.616 -0.000 -0.000 0.000 3/21600 450.0 2.103 1.584 0.602 -0.000 -0.000 0.000 3/21600 460.0 2.059 1.550 0.589 -0.000 -0.000 0.000 3/21600 470.0 2.016 1.518 0.577 -0.000 -0.000 0.000 3/21600 480.0 1.975 1.487 0.565 -0.000 -0.000 0.000 3/21600 490.0 1.936 1.458 0.553 -0.000 -0.000 0.000 3/21600 500.0 1.898 1.429 0.542 -0.000 -0.000 0.000 3/21600 510.0 1.861 1.402 0.531 -0.000 -0.000 0.000 3/21600 520.0 1.826 1.375 0.521 -0.000 -0.000 0.000 3/21600 530.0 1.792 1.350 0.511 -0.000 -0.000 0.000 3/21600 540.0 1.760 1.325 0.502 -0.000 -0.000 0.000 3/21600 550.0 1.728 1.302 0.493 -0.000 -0.000 0.000 3/21600 560.0 1.698 1.279 0.484 -0.000 -0.000 0.000 3/21600 570.0 1.669 1.257 0.475 -0.000 -0.000 0.000 3/21600 580.0 1.640 1.235 0.467 -0.000 -0.000 0.000 3/21600 590.0 1.613 1.215 0.459 -0.000 -0.000 0.000 3/21600 600.0 1.587 1.195 0.452 -0.000 -0.000 0.000 3/21600 610.0 1.561 1.176 0.444 -0.000 -0.000 0.000 3/21600 620.0 1.536 1.157 0.437 -0.000 -0.000 0.000 3/21600 630.0 1.512 1.139 0.430 -0.000 -0.000 0.000 3/21600 640.0 1.489 1.121 0.423 -0.000 -0.000 0.000 3/21600 650.0 1.466 1.104 0.417 -0.000 -0.000 0.000 3/21600 660.0 1.444 1.088 0.410 -0.000 -0.000 0.000 3/21600 670.0 1.423 1.072 0.404 -0.000 -0.000 0.000 3/21600 680.0 1.403 1.056 0.398 -0.000 -0.000 0.000 3/21600 690.0 1.382 1.041 0.393 -0.000 -0.000 0.000 3/21600 700.0 1.363 1.026 0.387 -0.000 -0.000 0.000 3/21600 710.0 1.344 1.012 0.382 -0.000 -0.000 0.000 3/21600 720.0 1.326 0.998 0.376 -0.000 -0.000 0.000 3/21600 730.0 1.308 0.985 0.371 -0.000 -0.000 0.000 3/21600 740.0 1.290 0.972 0.366 -0.000 -0.000 0.000 3/21600 750.0 1.273 0.959 0.361 -0.000 -0.000 0.000 3/21600 760.0 1.257 0.946 0.356 -0.000 -0.000 0.000 3/21600 770.0 1.240 0.934 0.352 -0.000 -0.000 0.000 3/21600 780.0 1.225 0.922 0.347 -0.000 -0.000 0.000 3/21600 790.0 1.209 0.911 0.343 -0.000 -0.000 0.000 3/21600 800.0 1.194 0.900 0.339 -0.000 -0.000 0.000 3/21600 810.0 1.180 0.889 0.334 -0.000 -0.000 0.000 3/21600 820.0 1.166 0.878 0.330 -0.000 -0.000 0.000 3/21600 830.0 1.152 0.867 0.326 -0.000 -0.000 0.000 3/21600 840.0 1.138 0.857 0.322 -0.000 -0.000 0.000 3/21600 850.0 1.125 0.847 0.319 -0.000 -0.000 0.000 3/21600 860.0 1.112 0.837 0.315 -0.000 -0.000 0.000 3/21600 870.0 1.099 0.828 0.311 -0.000 -0.000 0.000 3/21600 880.0 1.087 0.819 0.308 -0.000 -0.000 0.000 3/21600 890.0 1.075 0.809 0.304 -0.000 -0.000 0.000 3/21600 900.0 1.063 0.801 0.301 -0.000 -0.000 0.000 3/21600 910.0 1.051 0.792 0.298 -0.000 -0.000 0.000 3/21600 920.0 1.040 0.783 0.294 -0.000 -0.000 0.000 3/21600 930.0 1.029 0.775 0.291 -0.000 -0.000 0.000 3/21600 940.0 1.018 0.767 0.288 -0.000 -0.000 0.000 3/21600 950.0 1.007 0.759 0.285 -0.000 -0.000 0.000 3/21600 960.0 0.997 0.751 0.282 -0.000 -0.000 0.000 3/21600 970.0 0.987 0.743 0.279 -0.000 -0.000 0.000 3/21600 980.0 0.977 0.736 0.276 -0.000 -0.000 0.000 3/21600 990.0 0.967 0.728 0.274 -0.000 -0.000 0.000 3/21600 1000.0 0.957 0.721 0.271 -0.000 -0.000 0.000 3/21600 Thermal conductivity related properties were written into "kappa-m11040.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:18:03]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|