----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:49:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbcm (57) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.651519850000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.475821660000001 0.000000000000000 c 0.000000000000000 0.000000000000000 7.214773250000000 Atomic positions (fractional): *1 H 0.44792449055343 0.58932351869514 0.75000000000000 1.008 2 H 0.44792449055343 0.91067648130486 0.25000000000000 1.008 3 H 0.55207550944657 0.41067648130486 0.25000000000000 1.008 4 H 0.55207550944657 0.08932351869514 0.75000000000000 1.008 *5 O 0.42943529067040 0.16235769198238 0.75000000000000 15.999 6 O 0.42943529067040 0.33764230801762 0.25000000000000 15.999 7 O 0.57056470932960 0.83764230801762 0.25000000000000 15.999 8 O 0.57056470932960 0.66235769198238 0.75000000000000 15.999 *9 O 0.94634919068848 0.13202740306908 0.41776440390576 15.999 10 O 0.94634919068848 0.36797259693092 0.58223559609424 15.999 11 O 0.05365080931152 0.86797259693092 0.91776440390576 15.999 12 O 0.05365080931152 0.63202740306908 0.08223559609424 15.999 *13 O 0.33300508026762 0.45644935962947 0.75000000000000 15.999 14 O 0.33300508026762 0.04355064037053 0.25000000000000 15.999 15 O 0.66699491973238 0.54355064037053 0.25000000000000 15.999 16 O 0.66699491973238 0.95644935962947 0.75000000000000 15.999 17 O 0.94634919068848 0.36797259693092 0.91776440390576 15.999 18 O 0.94634919068848 0.13202740306908 0.08223559609424 15.999 19 O 0.05365080931152 0.63202740306908 0.41776440390576 15.999 20 O 0.05365080931152 0.86797259693092 0.58223559609424 15.999 *21 Cl 0.99192971987818 0.94033865824029 0.75000000000000 35.453 22 Cl 0.99192971987818 0.55966134175971 0.25000000000000 35.453 23 Cl 0.00807028012182 0.05966134175971 0.25000000000000 35.453 24 Cl 0.00807028012182 0.44033865824029 0.75000000000000 35.453 *25 Hg 0.44517692444106 0.25000000000000 0.50000000000000 200.590 26 Hg 0.55482307555894 0.75000000000000 0.00000000000000 200.590 27 Hg 0.55482307555894 0.75000000000000 0.50000000000000 200.590 28 Hg 0.44517692444106 0.25000000000000 0.00000000000000 200.590 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.651519850000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.475821660000001 0.000000000000000 c 0.000000000000000 0.000000000000000 7.214773250000000 Atomic positions (fractional): *1 H 0.44792449055343 0.58932351869514 0.75000000000000 1.008 > 1 2 H 0.44792449055343 0.91067648130486 0.25000000000000 1.008 > 2 3 H 0.55207550944657 0.41067648130486 0.25000000000000 1.008 > 3 4 H 0.55207550944657 0.08932351869514 0.75000000000000 1.008 > 4 *5 O 0.42943529067040 0.16235769198238 0.75000000000000 15.999 > 5 6 O 0.42943529067040 0.33764230801762 0.25000000000000 15.999 > 6 7 O 0.57056470932960 0.83764230801762 0.25000000000000 15.999 > 7 8 O 0.57056470932960 0.66235769198238 0.75000000000000 15.999 > 8 *9 O 0.94634919068848 0.13202740306908 0.41776440390576 15.999 > 9 10 O 0.94634919068848 0.36797259693092 0.58223559609424 15.999 > 10 11 O 0.05365080931152 0.86797259693092 0.91776440390576 15.999 > 11 12 O 0.05365080931152 0.63202740306908 0.08223559609424 15.999 > 12 *13 O 0.33300508026762 0.45644935962947 0.75000000000000 15.999 > 13 14 O 0.33300508026762 0.04355064037053 0.25000000000000 15.999 > 14 15 O 0.66699491973238 0.54355064037053 0.25000000000000 15.999 > 15 16 O 0.66699491973238 0.95644935962947 0.75000000000000 15.999 > 16 17 O 0.94634919068848 0.36797259693092 0.91776440390576 15.999 > 17 18 O 0.94634919068848 0.13202740306908 0.08223559609424 15.999 > 18 19 O 0.05365080931152 0.63202740306908 0.41776440390576 15.999 > 19 20 O 0.05365080931152 0.86797259693092 0.58223559609424 15.999 > 20 *21 Cl 0.99192971987818 0.94033865824029 0.75000000000000 35.453 > 21 22 Cl 0.99192971987818 0.55966134175971 0.25000000000000 35.453 > 22 23 Cl 0.00807028012182 0.05966134175971 0.25000000000000 35.453 > 23 24 Cl 0.00807028012182 0.44033865824029 0.75000000000000 35.453 > 24 *25 Hg 0.44517692444106 0.25000000000000 0.50000000000000 200.590 > 25 26 Hg 0.55482307555894 0.75000000000000 0.00000000000000 200.590 > 26 27 Hg 0.55482307555894 0.75000000000000 0.50000000000000 200.590 > 27 28 Hg 0.44517692444106 0.25000000000000 0.00000000000000 200.590 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.303039699999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.475821660000001 0.000000000000000 c 0.000000000000000 0.000000000000000 14.429546500000001 Atomic positions (fractional): *1 H 0.22396224527671 0.58932351869514 0.37500000000000 1.008 > 1 2 H 0.72396224527671 0.58932351869514 0.37500000000000 1.008 > 1 3 H 0.22396224527671 0.58932351869514 0.87500000000000 1.008 > 1 4 H 0.72396224527671 0.58932351869514 0.87500000000000 1.008 > 1 5 H 0.22396224527671 0.91067648130486 0.12500000000000 1.008 > 2 6 H 0.72396224527671 0.91067648130486 0.12500000000000 1.008 > 2 7 H 0.22396224527671 0.91067648130486 0.62500000000000 1.008 > 2 8 H 0.72396224527671 0.91067648130486 0.62500000000000 1.008 > 2 9 H 0.27603775472329 0.41067648130486 0.12500000000000 1.008 > 3 10 H 0.77603775472329 0.41067648130486 0.12500000000000 1.008 > 3 11 H 0.27603775472329 0.41067648130486 0.62500000000000 1.008 > 3 12 H 0.77603775472329 0.41067648130486 0.62500000000000 1.008 > 3 13 H 0.27603775472329 0.08932351869514 0.37500000000000 1.008 > 4 14 H 0.77603775472329 0.08932351869514 0.37500000000000 1.008 > 4 15 H 0.27603775472329 0.08932351869514 0.87500000000000 1.008 > 4 16 H 0.77603775472329 0.08932351869514 0.87500000000000 1.008 > 4 *17 O 0.21471764533520 0.16235769198238 0.37500000000000 15.999 > 5 18 O 0.71471764533520 0.16235769198238 0.37500000000000 15.999 > 5 19 O 0.21471764533520 0.16235769198238 0.87500000000000 15.999 > 5 20 O 0.71471764533520 0.16235769198238 0.87500000000000 15.999 > 5 21 O 0.21471764533520 0.33764230801762 0.12500000000000 15.999 > 6 22 O 0.71471764533520 0.33764230801762 0.12500000000000 15.999 > 6 23 O 0.21471764533520 0.33764230801762 0.62500000000000 15.999 > 6 24 O 0.71471764533520 0.33764230801762 0.62500000000000 15.999 > 6 25 O 0.28528235466480 0.83764230801762 0.12500000000000 15.999 > 7 26 O 0.78528235466480 0.83764230801762 0.12500000000000 15.999 > 7 27 O 0.28528235466480 0.83764230801762 0.62500000000000 15.999 > 7 28 O 0.78528235466480 0.83764230801762 0.62500000000000 15.999 > 7 29 O 0.28528235466480 0.66235769198238 0.37500000000000 15.999 > 8 30 O 0.78528235466480 0.66235769198238 0.37500000000000 15.999 > 8 31 O 0.28528235466480 0.66235769198238 0.87500000000000 15.999 > 8 32 O 0.78528235466480 0.66235769198238 0.87500000000000 15.999 > 8 *33 O 0.47317459534424 0.13202740306908 0.20888220195288 15.999 > 9 34 O 0.97317459534424 0.13202740306908 0.20888220195288 15.999 > 9 35 O 0.47317459534424 0.13202740306908 0.70888220195288 15.999 > 9 36 O 0.97317459534424 0.13202740306908 0.70888220195288 15.999 > 9 37 O 0.47317459534424 0.36797259693092 0.29111779804712 15.999 > 10 38 O 0.97317459534424 0.36797259693092 0.29111779804712 15.999 > 10 39 O 0.47317459534424 0.36797259693092 0.79111779804712 15.999 > 10 40 O 0.97317459534424 0.36797259693092 0.79111779804712 15.999 > 10 41 O 0.02682540465576 0.86797259693092 0.45888220195288 15.999 > 11 42 O 0.52682540465576 0.86797259693092 0.45888220195288 15.999 > 11 43 O 0.02682540465576 0.86797259693092 0.95888220195288 15.999 > 11 44 O 0.52682540465576 0.86797259693092 0.95888220195288 15.999 > 11 45 O 0.02682540465576 0.63202740306908 0.04111779804712 15.999 > 12 46 O 0.52682540465576 0.63202740306908 0.04111779804712 15.999 > 12 47 O 0.02682540465576 0.63202740306908 0.54111779804712 15.999 > 12 48 O 0.52682540465576 0.63202740306908 0.54111779804712 15.999 > 12 *49 O 0.16650254013381 0.45644935962947 0.37500000000000 15.999 > 13 50 O 0.66650254013381 0.45644935962947 0.37500000000000 15.999 > 13 51 O 0.16650254013381 0.45644935962947 0.87500000000000 15.999 > 13 52 O 0.66650254013381 0.45644935962947 0.87500000000000 15.999 > 13 53 O 0.16650254013381 0.04355064037053 0.12500000000000 15.999 > 14 54 O 0.66650254013381 0.04355064037053 0.12500000000000 15.999 > 14 55 O 0.16650254013381 0.04355064037053 0.62500000000000 15.999 > 14 56 O 0.66650254013381 0.04355064037053 0.62500000000000 15.999 > 14 57 O 0.33349745986619 0.54355064037053 0.12500000000000 15.999 > 15 58 O 0.83349745986619 0.54355064037053 0.12500000000000 15.999 > 15 59 O 0.33349745986619 0.54355064037053 0.62500000000000 15.999 > 15 60 O 0.83349745986619 0.54355064037053 0.62500000000000 15.999 > 15 61 O 0.33349745986619 0.95644935962947 0.37500000000000 15.999 > 16 62 O 0.83349745986619 0.95644935962947 0.37500000000000 15.999 > 16 63 O 0.33349745986619 0.95644935962947 0.87500000000000 15.999 > 16 64 O 0.83349745986619 0.95644935962947 0.87500000000000 15.999 > 16 65 O 0.47317459534424 0.36797259693092 0.45888220195288 15.999 > 17 66 O 0.97317459534424 0.36797259693092 0.45888220195288 15.999 > 17 67 O 0.47317459534424 0.36797259693092 0.95888220195288 15.999 > 17 68 O 0.97317459534424 0.36797259693092 0.95888220195288 15.999 > 17 69 O 0.47317459534424 0.13202740306908 0.04111779804712 15.999 > 18 70 O 0.97317459534424 0.13202740306908 0.04111779804712 15.999 > 18 71 O 0.47317459534424 0.13202740306908 0.54111779804712 15.999 > 18 72 O 0.97317459534424 0.13202740306908 0.54111779804712 15.999 > 18 73 O 0.02682540465576 0.63202740306908 0.20888220195288 15.999 > 19 74 O 0.52682540465576 0.63202740306908 0.20888220195288 15.999 > 19 75 O 0.02682540465576 0.63202740306908 0.70888220195288 15.999 > 19 76 O 0.52682540465576 0.63202740306908 0.70888220195288 15.999 > 19 77 O 0.02682540465576 0.86797259693092 0.29111779804712 15.999 > 20 78 O 0.52682540465576 0.86797259693092 0.29111779804712 15.999 > 20 79 O 0.02682540465576 0.86797259693092 0.79111779804712 15.999 > 20 80 O 0.52682540465576 0.86797259693092 0.79111779804712 15.999 > 20 *81 Cl 0.49596485993909 0.94033865824029 0.37500000000000 35.453 > 21 82 Cl 0.99596485993909 0.94033865824029 0.37500000000000 35.453 > 21 83 Cl 0.49596485993909 0.94033865824029 0.87500000000000 35.453 > 21 84 Cl 0.99596485993909 0.94033865824029 0.87500000000000 35.453 > 21 85 Cl 0.49596485993909 0.55966134175971 0.12500000000000 35.453 > 22 86 Cl 0.99596485993909 0.55966134175971 0.12500000000000 35.453 > 22 87 Cl 0.49596485993909 0.55966134175971 0.62500000000000 35.453 > 22 88 Cl 0.99596485993909 0.55966134175971 0.62500000000000 35.453 > 22 89 Cl 0.00403514006091 0.05966134175971 0.12500000000000 35.453 > 23 90 Cl 0.50403514006091 0.05966134175971 0.12500000000000 35.453 > 23 91 Cl 0.00403514006091 0.05966134175971 0.62500000000000 35.453 > 23 92 Cl 0.50403514006091 0.05966134175971 0.62500000000000 35.453 > 23 93 Cl 0.00403514006091 0.44033865824029 0.37500000000000 35.453 > 24 94 Cl 0.50403514006091 0.44033865824029 0.37500000000000 35.453 > 24 95 Cl 0.00403514006091 0.44033865824029 0.87500000000000 35.453 > 24 96 Cl 0.50403514006091 0.44033865824029 0.87500000000000 35.453 > 24 *97 Hg 0.22258846222053 0.25000000000000 0.25000000000000 200.590 > 25 98 Hg 0.72258846222053 0.25000000000000 0.25000000000000 200.590 > 25 99 Hg 0.22258846222053 0.25000000000000 0.75000000000000 200.590 > 25 100 Hg 0.72258846222053 0.25000000000000 0.75000000000000 200.590 > 25 101 Hg 0.27741153777947 0.75000000000000 0.00000000000000 200.590 > 26 102 Hg 0.77741153777947 0.75000000000000 0.00000000000000 200.590 > 26 103 Hg 0.27741153777947 0.75000000000000 0.50000000000000 200.590 > 26 104 Hg 0.77741153777947 0.75000000000000 0.50000000000000 200.590 > 26 105 Hg 0.27741153777947 0.75000000000000 0.25000000000000 200.590 > 27 106 Hg 0.77741153777947 0.75000000000000 0.25000000000000 200.590 > 27 107 Hg 0.27741153777947 0.75000000000000 0.75000000000000 200.590 > 27 108 Hg 0.77741153777947 0.75000000000000 0.75000000000000 200.590 > 27 109 Hg 0.22258846222053 0.25000000000000 0.00000000000000 200.590 > 28 110 Hg 0.72258846222053 0.25000000000000 0.00000000000000 200.590 > 28 111 Hg 0.22258846222053 0.25000000000000 0.50000000000000 200.590 > 28 112 Hg 0.72258846222053 0.25000000000000 0.50000000000000 200.590 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.1270732 0.0000000 0.0000000 0.0000000 3.0393845 0.0000000 0.0000000 0.0000000 3.7492551 -------------------------- Born effective charges -------------------------- 1 H 0.6262564 0.5458908 0.0000000 0.7754145 1.6714037 0.0000000 0.0000000 0.0000000 0.0164262 2 H 0.6262564 -0.5458908 0.0000000 -0.7754145 1.6714037 0.0000000 0.0000000 0.0000000 0.0164262 3 H 0.6262564 0.5458908 0.0000000 0.7754145 1.6714037 0.0000000 0.0000000 0.0000000 0.0164262 4 H 0.6262564 -0.5458908 0.0000000 -0.7754145 1.6714037 0.0000000 0.0000000 0.0000000 0.0164262 5 O -0.8514104 0.3105248 0.0000000 0.4757596 -1.6412658 0.0000000 0.0000000 0.0000000 -1.6768244 6 O -0.8514104 -0.3105248 0.0000000 -0.4757596 -1.6412658 0.0000000 0.0000000 0.0000000 -1.6768244 7 O -0.8514104 0.3105248 0.0000000 0.4757596 -1.6412658 0.0000000 0.0000000 0.0000000 -1.6768244 8 O -0.8514104 -0.3105248 0.0000000 -0.4757596 -1.6412658 0.0000000 0.0000000 0.0000000 -1.6768244 9 O -1.0376461 0.3858641 0.4352350 0.1035668 -0.9356184 -0.4431697 0.0676648 -0.9302905 -1.8367226 10 O -1.0376461 -0.3858641 -0.4352350 -0.1035668 -0.9356184 -0.4431697 -0.0676648 -0.9302905 -1.8367226 11 O -1.0376461 0.3858641 -0.4352350 0.1035668 -0.9356184 0.4431697 -0.0676648 0.9302905 -1.8367226 12 O -1.0376461 -0.3858641 0.4352350 -0.1035668 -0.9356184 0.4431697 0.0676648 0.9302905 -1.8367226 13 O -2.0847752 -0.3067827 0.0000000 -1.0609340 -1.3038684 0.0000000 0.0000000 0.0000000 -0.8737571 14 O -2.0847752 0.3067827 0.0000000 1.0609340 -1.3038684 0.0000000 0.0000000 0.0000000 -0.8737571 15 O -2.0847752 -0.3067827 0.0000000 -1.0609340 -1.3038684 0.0000000 0.0000000 0.0000000 -0.8737571 16 O -2.0847752 0.3067827 0.0000000 1.0609340 -1.3038684 0.0000000 0.0000000 0.0000000 -0.8737571 17 O -1.0376461 -0.3858641 0.4352350 -0.1035668 -0.9356184 0.4431697 0.0676648 0.9302905 -1.8367226 18 O -1.0376461 0.3858641 -0.4352350 0.1035668 -0.9356184 0.4431697 -0.0676648 0.9302905 -1.8367226 19 O -1.0376461 -0.3858641 -0.4352350 -0.1035668 -0.9356184 -0.4431697 -0.0676648 -0.9302905 -1.8367226 20 O -1.0376461 0.3858641 0.4352350 0.1035668 -0.9356184 -0.4431697 0.0676648 -0.9302905 -1.8367226 21 Cl 2.2926630 -0.8225325 0.0000000 -1.0474457 1.3392918 0.0000000 0.0000000 0.0000000 3.4878878 22 Cl 2.2926630 0.8225325 0.0000000 1.0474457 1.3392918 0.0000000 0.0000000 0.0000000 3.4878878 23 Cl 2.2926630 -0.8225325 0.0000000 -1.0474457 1.3392918 0.0000000 0.0000000 0.0000000 3.4878878 24 Cl 2.2926630 0.8225325 0.0000000 1.0474457 1.3392918 0.0000000 0.0000000 0.0000000 3.4878878 25 Hg 2.0925582 0.0000000 0.0000000 0.0000000 1.8056754 -0.1567455 0.0000000 -0.3119897 2.7197128 26 Hg 2.0925582 0.0000000 0.0000000 0.0000000 1.8056754 0.1567455 0.0000000 0.3119897 2.7197128 27 Hg 2.0925582 0.0000000 0.0000000 0.0000000 1.8056754 -0.1567455 0.0000000 -0.3119897 2.7197128 28 Hg 2.0925582 0.0000000 0.0000000 0.0000000 1.8056754 0.1567455 0.0000000 0.3119897 2.7197128 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1924 Number of blocks in projector: 1924 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: 452 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 332 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 324 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 272 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 272 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 272 Use standard eigh solver. Tree of FC basis block matrices: - (1924, 1890), data: False |-- (272, 266), data: True |-- (272, 266), data: True |-- (272, 266), data: True |-- (324, 322), data: True |-- (332, 328), data: True |-- (452, 442), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 480 - Time: 3.508 Solver_block: 200 / 480 - Time: 3.439 Solver_block: 300 / 480 - Time: 3.459 Solver_block: 400 / 480 - Time: 3.233 Solver_block: 480 / 480 - Time: 2.571 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 16.431 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1924 Number of blocks in projector: 1924 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: 452 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 332 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 324 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 272 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 272 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 272 Use standard eigh solver. Tree of FC basis block matrices: - (1924, 1890), data: False |-- (272, 266), data: True |-- (272, 266), data: True |-- (272, 266), data: True |-- (324, 322), data: True |-- (332, 328), data: True |-- (452, 442), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 05:50:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:50:24]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbcm (57) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.651519850000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.475821660000001 0.000000000000000 c 0.000000000000000 0.000000000000000 7.214773250000000 Atomic positions (fractional): 1 H 0.44792449055343 0.58932351869514 0.75000000000000 1.008 2 H 0.44792449055343 0.91067648130486 0.25000000000000 1.008 3 H 0.55207550944657 0.41067648130486 0.25000000000000 1.008 4 H 0.55207550944657 0.08932351869514 0.75000000000000 1.008 5 O 0.42943529067040 0.16235769198238 0.75000000000000 15.999 6 O 0.42943529067040 0.33764230801762 0.25000000000000 15.999 7 O 0.57056470932960 0.83764230801762 0.25000000000000 15.999 8 O 0.57056470932960 0.66235769198238 0.75000000000000 15.999 9 O 0.94634919068848 0.13202740306908 0.41776440390576 15.999 10 O 0.94634919068848 0.36797259693092 0.58223559609424 15.999 11 O 0.05365080931152 0.86797259693092 0.91776440390576 15.999 12 O 0.05365080931152 0.63202740306908 0.08223559609424 15.999 13 O 0.33300508026762 0.45644935962947 0.75000000000000 15.999 14 O 0.33300508026762 0.04355064037053 0.25000000000000 15.999 15 O 0.66699491973238 0.54355064037053 0.25000000000000 15.999 16 O 0.66699491973238 0.95644935962947 0.75000000000000 15.999 17 O 0.94634919068848 0.36797259693092 0.91776440390576 15.999 18 O 0.94634919068848 0.13202740306908 0.08223559609424 15.999 19 O 0.05365080931152 0.63202740306908 0.41776440390576 15.999 20 O 0.05365080931152 0.86797259693092 0.58223559609424 15.999 21 Cl 0.99192971987818 0.94033865824029 0.75000000000000 35.453 22 Cl 0.99192971987818 0.55966134175971 0.25000000000000 35.453 23 Cl 0.00807028012182 0.05966134175971 0.25000000000000 35.453 24 Cl 0.00807028012182 0.44033865824029 0.75000000000000 35.453 25 Hg 0.44517692444106 0.25000000000000 0.50000000000000 200.590 26 Hg 0.55482307555894 0.75000000000000 0.00000000000000 200.590 27 Hg 0.55482307555894 0.75000000000000 0.50000000000000 200.590 28 Hg 0.44517692444106 0.25000000000000 0.00000000000000 200.590 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.303039699999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.475821660000001 0.000000000000000 c 0.000000000000000 0.000000000000000 14.429546500000001 Atomic positions (fractional): 1 H 0.22396224527671 0.58932351869514 0.37500000000000 1.008 > 1 2 H 0.72396224527671 0.58932351869514 0.37500000000000 1.008 > 1 3 H 0.22396224527671 0.58932351869514 0.87500000000000 1.008 > 1 4 H 0.72396224527671 0.58932351869514 0.87500000000000 1.008 > 1 5 H 0.22396224527671 0.91067648130486 0.12500000000000 1.008 > 5 6 H 0.72396224527671 0.91067648130486 0.12500000000000 1.008 > 5 7 H 0.22396224527671 0.91067648130486 0.62500000000000 1.008 > 5 8 H 0.72396224527671 0.91067648130486 0.62500000000000 1.008 > 5 9 H 0.27603775472329 0.41067648130486 0.12500000000000 1.008 > 9 10 H 0.77603775472329 0.41067648130486 0.12500000000000 1.008 > 9 11 H 0.27603775472329 0.41067648130486 0.62500000000000 1.008 > 9 12 H 0.77603775472329 0.41067648130486 0.62500000000000 1.008 > 9 13 H 0.27603775472329 0.08932351869514 0.37500000000000 1.008 > 13 14 H 0.77603775472329 0.08932351869514 0.37500000000000 1.008 > 13 15 H 0.27603775472329 0.08932351869514 0.87500000000000 1.008 > 13 16 H 0.77603775472329 0.08932351869514 0.87500000000000 1.008 > 13 17 O 0.21471764533520 0.16235769198238 0.37500000000000 15.999 > 17 18 O 0.71471764533520 0.16235769198238 0.37500000000000 15.999 > 17 19 O 0.21471764533520 0.16235769198238 0.87500000000000 15.999 > 17 20 O 0.71471764533520 0.16235769198238 0.87500000000000 15.999 > 17 21 O 0.21471764533520 0.33764230801762 0.12500000000000 15.999 > 21 22 O 0.71471764533520 0.33764230801762 0.12500000000000 15.999 > 21 23 O 0.21471764533520 0.33764230801762 0.62500000000000 15.999 > 21 24 O 0.71471764533520 0.33764230801762 0.62500000000000 15.999 > 21 25 O 0.28528235466480 0.83764230801762 0.12500000000000 15.999 > 25 26 O 0.78528235466480 0.83764230801762 0.12500000000000 15.999 > 25 27 O 0.28528235466480 0.83764230801762 0.62500000000000 15.999 > 25 28 O 0.78528235466480 0.83764230801762 0.62500000000000 15.999 > 25 29 O 0.28528235466480 0.66235769198238 0.37500000000000 15.999 > 29 30 O 0.78528235466480 0.66235769198238 0.37500000000000 15.999 > 29 31 O 0.28528235466480 0.66235769198238 0.87500000000000 15.999 > 29 32 O 0.78528235466480 0.66235769198238 0.87500000000000 15.999 > 29 33 O 0.47317459534424 0.13202740306908 0.20888220195288 15.999 > 33 34 O 0.97317459534424 0.13202740306908 0.20888220195288 15.999 > 33 35 O 0.47317459534424 0.13202740306908 0.70888220195288 15.999 > 33 36 O 0.97317459534424 0.13202740306908 0.70888220195288 15.999 > 33 37 O 0.47317459534424 0.36797259693092 0.29111779804712 15.999 > 37 38 O 0.97317459534424 0.36797259693092 0.29111779804712 15.999 > 37 39 O 0.47317459534424 0.36797259693092 0.79111779804712 15.999 > 37 40 O 0.97317459534424 0.36797259693092 0.79111779804712 15.999 > 37 41 O 0.02682540465576 0.86797259693092 0.45888220195288 15.999 > 41 42 O 0.52682540465576 0.86797259693092 0.45888220195288 15.999 > 41 43 O 0.02682540465576 0.86797259693092 0.95888220195288 15.999 > 41 44 O 0.52682540465576 0.86797259693092 0.95888220195288 15.999 > 41 45 O 0.02682540465576 0.63202740306908 0.04111779804712 15.999 > 45 46 O 0.52682540465576 0.63202740306908 0.04111779804712 15.999 > 45 47 O 0.02682540465576 0.63202740306908 0.54111779804712 15.999 > 45 48 O 0.52682540465576 0.63202740306908 0.54111779804712 15.999 > 45 49 O 0.16650254013381 0.45644935962947 0.37500000000000 15.999 > 49 50 O 0.66650254013381 0.45644935962947 0.37500000000000 15.999 > 49 51 O 0.16650254013381 0.45644935962947 0.87500000000000 15.999 > 49 52 O 0.66650254013381 0.45644935962947 0.87500000000000 15.999 > 49 53 O 0.16650254013381 0.04355064037053 0.12500000000000 15.999 > 53 54 O 0.66650254013381 0.04355064037053 0.12500000000000 15.999 > 53 55 O 0.16650254013381 0.04355064037053 0.62500000000000 15.999 > 53 56 O 0.66650254013381 0.04355064037053 0.62500000000000 15.999 > 53 57 O 0.33349745986619 0.54355064037053 0.12500000000000 15.999 > 57 58 O 0.83349745986619 0.54355064037053 0.12500000000000 15.999 > 57 59 O 0.33349745986619 0.54355064037053 0.62500000000000 15.999 > 57 60 O 0.83349745986619 0.54355064037053 0.62500000000000 15.999 > 57 61 O 0.33349745986619 0.95644935962947 0.37500000000000 15.999 > 61 62 O 0.83349745986619 0.95644935962947 0.37500000000000 15.999 > 61 63 O 0.33349745986619 0.95644935962947 0.87500000000000 15.999 > 61 64 O 0.83349745986619 0.95644935962947 0.87500000000000 15.999 > 61 65 O 0.47317459534424 0.36797259693092 0.45888220195288 15.999 > 65 66 O 0.97317459534424 0.36797259693092 0.45888220195288 15.999 > 65 67 O 0.47317459534424 0.36797259693092 0.95888220195288 15.999 > 65 68 O 0.97317459534424 0.36797259693092 0.95888220195288 15.999 > 65 69 O 0.47317459534424 0.13202740306908 0.04111779804712 15.999 > 69 70 O 0.97317459534424 0.13202740306908 0.04111779804712 15.999 > 69 71 O 0.47317459534424 0.13202740306908 0.54111779804712 15.999 > 69 72 O 0.97317459534424 0.13202740306908 0.54111779804712 15.999 > 69 73 O 0.02682540465576 0.63202740306908 0.20888220195288 15.999 > 73 74 O 0.52682540465576 0.63202740306908 0.20888220195288 15.999 > 73 75 O 0.02682540465576 0.63202740306908 0.70888220195288 15.999 > 73 76 O 0.52682540465576 0.63202740306908 0.70888220195288 15.999 > 73 77 O 0.02682540465576 0.86797259693092 0.29111779804712 15.999 > 77 78 O 0.52682540465576 0.86797259693092 0.29111779804712 15.999 > 77 79 O 0.02682540465576 0.86797259693092 0.79111779804712 15.999 > 77 80 O 0.52682540465576 0.86797259693092 0.79111779804712 15.999 > 77 81 Cl 0.49596485993909 0.94033865824029 0.37500000000000 35.453 > 81 82 Cl 0.99596485993909 0.94033865824029 0.37500000000000 35.453 > 81 83 Cl 0.49596485993909 0.94033865824029 0.87500000000000 35.453 > 81 84 Cl 0.99596485993909 0.94033865824029 0.87500000000000 35.453 > 81 85 Cl 0.49596485993909 0.55966134175971 0.12500000000000 35.453 > 85 86 Cl 0.99596485993909 0.55966134175971 0.12500000000000 35.453 > 85 87 Cl 0.49596485993909 0.55966134175971 0.62500000000000 35.453 > 85 88 Cl 0.99596485993909 0.55966134175971 0.62500000000000 35.453 > 85 89 Cl 0.00403514006091 0.05966134175971 0.12500000000000 35.453 > 89 90 Cl 0.50403514006091 0.05966134175971 0.12500000000000 35.453 > 89 91 Cl 0.00403514006091 0.05966134175971 0.62500000000000 35.453 > 89 92 Cl 0.50403514006091 0.05966134175971 0.62500000000000 35.453 > 89 93 Cl 0.00403514006091 0.44033865824029 0.37500000000000 35.453 > 93 94 Cl 0.50403514006091 0.44033865824029 0.37500000000000 35.453 > 93 95 Cl 0.00403514006091 0.44033865824029 0.87500000000000 35.453 > 93 96 Cl 0.50403514006091 0.44033865824029 0.87500000000000 35.453 > 93 97 Hg 0.22258846222053 0.25000000000000 0.25000000000000 200.590 > 97 98 Hg 0.72258846222053 0.25000000000000 0.25000000000000 200.590 > 97 99 Hg 0.22258846222053 0.25000000000000 0.75000000000000 200.590 > 97 100 Hg 0.72258846222053 0.25000000000000 0.75000000000000 200.590 > 97 101 Hg 0.27741153777947 0.75000000000000 0.00000000000000 200.590 > 101 102 Hg 0.77741153777947 0.75000000000000 0.00000000000000 200.590 > 101 103 Hg 0.27741153777947 0.75000000000000 0.50000000000000 200.590 > 101 104 Hg 0.77741153777947 0.75000000000000 0.50000000000000 200.590 > 101 105 Hg 0.27741153777947 0.75000000000000 0.25000000000000 200.590 > 105 106 Hg 0.77741153777947 0.75000000000000 0.25000000000000 200.590 > 105 107 Hg 0.27741153777947 0.75000000000000 0.75000000000000 200.590 > 105 108 Hg 0.77741153777947 0.75000000000000 0.75000000000000 200.590 > 105 109 Hg 0.22258846222053 0.25000000000000 0.00000000000000 200.590 > 109 110 Hg 0.72258846222053 0.25000000000000 0.00000000000000 200.590 > 109 111 Hg 0.22258846222053 0.25000000000000 0.50000000000000 200.590 > 109 112 Hg 0.72258846222053 0.25000000000000 0.50000000000000 200.590 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.1270732 0.0000000 0.0000000 0.0000000 3.0393845 0.0000000 0.0000000 0.0000000 3.7492551 -------------------------- Born effective charges -------------------------- 1 H 0.6262564 0.5458908 0.0000000 0.7754145 1.6714037 0.0000000 0.0000000 0.0000000 0.0164262 2 H 0.6262564 -0.5458908 0.0000000 -0.7754145 1.6714037 0.0000000 0.0000000 0.0000000 0.0164262 3 H 0.6262564 0.5458908 0.0000000 0.7754145 1.6714037 0.0000000 0.0000000 0.0000000 0.0164262 4 H 0.6262564 -0.5458908 0.0000000 -0.7754145 1.6714037 0.0000000 0.0000000 0.0000000 0.0164262 5 O -0.8514104 0.3105248 0.0000000 0.4757596 -1.6412658 0.0000000 0.0000000 0.0000000 -1.6768244 6 O -0.8514104 -0.3105248 0.0000000 -0.4757596 -1.6412658 0.0000000 0.0000000 0.0000000 -1.6768244 7 O -0.8514104 0.3105248 0.0000000 0.4757596 -1.6412658 0.0000000 0.0000000 0.0000000 -1.6768244 8 O -0.8514104 -0.3105248 0.0000000 -0.4757596 -1.6412658 0.0000000 0.0000000 0.0000000 -1.6768244 9 O -1.0376461 0.3858641 0.4352350 0.1035668 -0.9356184 -0.4431697 0.0676648 -0.9302905 -1.8367226 10 O -1.0376461 -0.3858641 -0.4352350 -0.1035668 -0.9356184 -0.4431697 -0.0676648 -0.9302905 -1.8367226 11 O -1.0376461 0.3858641 -0.4352350 0.1035668 -0.9356184 0.4431697 -0.0676648 0.9302905 -1.8367226 12 O -1.0376461 -0.3858641 0.4352350 -0.1035668 -0.9356184 0.4431697 0.0676648 0.9302905 -1.8367226 13 O -2.0847752 -0.3067827 0.0000000 -1.0609340 -1.3038684 0.0000000 0.0000000 0.0000000 -0.8737571 14 O -2.0847752 0.3067827 0.0000000 1.0609340 -1.3038684 0.0000000 0.0000000 0.0000000 -0.8737571 15 O -2.0847752 -0.3067827 0.0000000 -1.0609340 -1.3038684 0.0000000 0.0000000 0.0000000 -0.8737571 16 O -2.0847752 0.3067827 0.0000000 1.0609340 -1.3038684 0.0000000 0.0000000 0.0000000 -0.8737571 17 O -1.0376461 -0.3858641 0.4352350 -0.1035668 -0.9356184 0.4431697 0.0676648 0.9302905 -1.8367226 18 O -1.0376461 0.3858641 -0.4352350 0.1035668 -0.9356184 0.4431697 -0.0676648 0.9302905 -1.8367226 19 O -1.0376461 -0.3858641 -0.4352350 -0.1035668 -0.9356184 -0.4431697 -0.0676648 -0.9302905 -1.8367226 20 O -1.0376461 0.3858641 0.4352350 0.1035668 -0.9356184 -0.4431697 0.0676648 -0.9302905 -1.8367226 21 Cl 2.2926630 -0.8225325 0.0000000 -1.0474457 1.3392918 0.0000000 0.0000000 0.0000000 3.4878878 22 Cl 2.2926630 0.8225325 0.0000000 1.0474457 1.3392918 0.0000000 0.0000000 0.0000000 3.4878878 23 Cl 2.2926630 -0.8225325 0.0000000 -1.0474457 1.3392918 0.0000000 0.0000000 0.0000000 3.4878878 24 Cl 2.2926630 0.8225325 0.0000000 1.0474457 1.3392918 0.0000000 0.0000000 0.0000000 3.4878878 25 Hg 2.0925582 0.0000000 0.0000000 0.0000000 1.8056754 -0.1567455 0.0000000 -0.3119897 2.7197128 26 Hg 2.0925582 0.0000000 0.0000000 0.0000000 1.8056754 0.1567455 0.0000000 0.3119897 2.7197128 27 Hg 2.0925582 0.0000000 0.0000000 0.0000000 1.8056754 -0.1567455 0.0000000 -0.3119897 2.7197128 28 Hg 2.0925582 0.0000000 0.0000000 0.0000000 1.8056754 0.1567455 0.0000000 0.3119897 2.7197128 ---------------------------------------------------------------------------- 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[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000009 (xxx) -0.00000009 (xxx) -0.00000009 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000005 (yz) 0.00000005 (yz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:50:49]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:50:50]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbcm (57) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.651519850000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.475821660000001 0.000000000000000 c 0.000000000000000 0.000000000000000 7.214773250000000 Atomic positions (fractional): 1 H 0.44792449055343 0.58932351869514 0.75000000000000 1.008 2 H 0.44792449055343 0.91067648130486 0.25000000000000 1.008 3 H 0.55207550944657 0.41067648130486 0.25000000000000 1.008 4 H 0.55207550944657 0.08932351869514 0.75000000000000 1.008 5 O 0.42943529067040 0.16235769198238 0.75000000000000 15.999 6 O 0.42943529067040 0.33764230801762 0.25000000000000 15.999 7 O 0.57056470932960 0.83764230801762 0.25000000000000 15.999 8 O 0.57056470932960 0.66235769198238 0.75000000000000 15.999 9 O 0.94634919068848 0.13202740306908 0.41776440390576 15.999 10 O 0.94634919068848 0.36797259693092 0.58223559609424 15.999 11 O 0.05365080931152 0.86797259693092 0.91776440390576 15.999 12 O 0.05365080931152 0.63202740306908 0.08223559609424 15.999 13 O 0.33300508026762 0.45644935962947 0.75000000000000 15.999 14 O 0.33300508026762 0.04355064037053 0.25000000000000 15.999 15 O 0.66699491973238 0.54355064037053 0.25000000000000 15.999 16 O 0.66699491973238 0.95644935962947 0.75000000000000 15.999 17 O 0.94634919068848 0.36797259693092 0.91776440390576 15.999 18 O 0.94634919068848 0.13202740306908 0.08223559609424 15.999 19 O 0.05365080931152 0.63202740306908 0.41776440390576 15.999 20 O 0.05365080931152 0.86797259693092 0.58223559609424 15.999 21 Cl 0.99192971987818 0.94033865824029 0.75000000000000 35.453 22 Cl 0.99192971987818 0.55966134175971 0.25000000000000 35.453 23 Cl 0.00807028012182 0.05966134175971 0.25000000000000 35.453 24 Cl 0.00807028012182 0.44033865824029 0.75000000000000 35.453 25 Hg 0.44517692444106 0.25000000000000 0.50000000000000 200.590 26 Hg 0.55482307555894 0.75000000000000 0.00000000000000 200.590 27 Hg 0.55482307555894 0.75000000000000 0.50000000000000 200.590 28 Hg 0.44517692444106 0.25000000000000 0.00000000000000 200.590 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.303039699999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.475821660000001 0.000000000000000 c 0.000000000000000 0.000000000000000 14.429546500000001 Atomic positions (fractional): 1 H 0.22396224527671 0.58932351869514 0.37500000000000 1.008 > 1 2 H 0.72396224527671 0.58932351869514 0.37500000000000 1.008 > 1 3 H 0.22396224527671 0.58932351869514 0.87500000000000 1.008 > 1 4 H 0.72396224527671 0.58932351869514 0.87500000000000 1.008 > 1 5 H 0.22396224527671 0.91067648130486 0.12500000000000 1.008 > 5 6 H 0.72396224527671 0.91067648130486 0.12500000000000 1.008 > 5 7 H 0.22396224527671 0.91067648130486 0.62500000000000 1.008 > 5 8 H 0.72396224527671 0.91067648130486 0.62500000000000 1.008 > 5 9 H 0.27603775472329 0.41067648130486 0.12500000000000 1.008 > 9 10 H 0.77603775472329 0.41067648130486 0.12500000000000 1.008 > 9 11 H 0.27603775472329 0.41067648130486 0.62500000000000 1.008 > 9 12 H 0.77603775472329 0.41067648130486 0.62500000000000 1.008 > 9 13 H 0.27603775472329 0.08932351869514 0.37500000000000 1.008 > 13 14 H 0.77603775472329 0.08932351869514 0.37500000000000 1.008 > 13 15 H 0.27603775472329 0.08932351869514 0.87500000000000 1.008 > 13 16 H 0.77603775472329 0.08932351869514 0.87500000000000 1.008 > 13 17 O 0.21471764533520 0.16235769198238 0.37500000000000 15.999 > 17 18 O 0.71471764533520 0.16235769198238 0.37500000000000 15.999 > 17 19 O 0.21471764533520 0.16235769198238 0.87500000000000 15.999 > 17 20 O 0.71471764533520 0.16235769198238 0.87500000000000 15.999 > 17 21 O 0.21471764533520 0.33764230801762 0.12500000000000 15.999 > 21 22 O 0.71471764533520 0.33764230801762 0.12500000000000 15.999 > 21 23 O 0.21471764533520 0.33764230801762 0.62500000000000 15.999 > 21 24 O 0.71471764533520 0.33764230801762 0.62500000000000 15.999 > 21 25 O 0.28528235466480 0.83764230801762 0.12500000000000 15.999 > 25 26 O 0.78528235466480 0.83764230801762 0.12500000000000 15.999 > 25 27 O 0.28528235466480 0.83764230801762 0.62500000000000 15.999 > 25 28 O 0.78528235466480 0.83764230801762 0.62500000000000 15.999 > 25 29 O 0.28528235466480 0.66235769198238 0.37500000000000 15.999 > 29 30 O 0.78528235466480 0.66235769198238 0.37500000000000 15.999 > 29 31 O 0.28528235466480 0.66235769198238 0.87500000000000 15.999 > 29 32 O 0.78528235466480 0.66235769198238 0.87500000000000 15.999 > 29 33 O 0.47317459534424 0.13202740306908 0.20888220195288 15.999 > 33 34 O 0.97317459534424 0.13202740306908 0.20888220195288 15.999 > 33 35 O 0.47317459534424 0.13202740306908 0.70888220195288 15.999 > 33 36 O 0.97317459534424 0.13202740306908 0.70888220195288 15.999 > 33 37 O 0.47317459534424 0.36797259693092 0.29111779804712 15.999 > 37 38 O 0.97317459534424 0.36797259693092 0.29111779804712 15.999 > 37 39 O 0.47317459534424 0.36797259693092 0.79111779804712 15.999 > 37 40 O 0.97317459534424 0.36797259693092 0.79111779804712 15.999 > 37 41 O 0.02682540465576 0.86797259693092 0.45888220195288 15.999 > 41 42 O 0.52682540465576 0.86797259693092 0.45888220195288 15.999 > 41 43 O 0.02682540465576 0.86797259693092 0.95888220195288 15.999 > 41 44 O 0.52682540465576 0.86797259693092 0.95888220195288 15.999 > 41 45 O 0.02682540465576 0.63202740306908 0.04111779804712 15.999 > 45 46 O 0.52682540465576 0.63202740306908 0.04111779804712 15.999 > 45 47 O 0.02682540465576 0.63202740306908 0.54111779804712 15.999 > 45 48 O 0.52682540465576 0.63202740306908 0.54111779804712 15.999 > 45 49 O 0.16650254013381 0.45644935962947 0.37500000000000 15.999 > 49 50 O 0.66650254013381 0.45644935962947 0.37500000000000 15.999 > 49 51 O 0.16650254013381 0.45644935962947 0.87500000000000 15.999 > 49 52 O 0.66650254013381 0.45644935962947 0.87500000000000 15.999 > 49 53 O 0.16650254013381 0.04355064037053 0.12500000000000 15.999 > 53 54 O 0.66650254013381 0.04355064037053 0.12500000000000 15.999 > 53 55 O 0.16650254013381 0.04355064037053 0.62500000000000 15.999 > 53 56 O 0.66650254013381 0.04355064037053 0.62500000000000 15.999 > 53 57 O 0.33349745986619 0.54355064037053 0.12500000000000 15.999 > 57 58 O 0.83349745986619 0.54355064037053 0.12500000000000 15.999 > 57 59 O 0.33349745986619 0.54355064037053 0.62500000000000 15.999 > 57 60 O 0.83349745986619 0.54355064037053 0.62500000000000 15.999 > 57 61 O 0.33349745986619 0.95644935962947 0.37500000000000 15.999 > 61 62 O 0.83349745986619 0.95644935962947 0.37500000000000 15.999 > 61 63 O 0.33349745986619 0.95644935962947 0.87500000000000 15.999 > 61 64 O 0.83349745986619 0.95644935962947 0.87500000000000 15.999 > 61 65 O 0.47317459534424 0.36797259693092 0.45888220195288 15.999 > 65 66 O 0.97317459534424 0.36797259693092 0.45888220195288 15.999 > 65 67 O 0.47317459534424 0.36797259693092 0.95888220195288 15.999 > 65 68 O 0.97317459534424 0.36797259693092 0.95888220195288 15.999 > 65 69 O 0.47317459534424 0.13202740306908 0.04111779804712 15.999 > 69 70 O 0.97317459534424 0.13202740306908 0.04111779804712 15.999 > 69 71 O 0.47317459534424 0.13202740306908 0.54111779804712 15.999 > 69 72 O 0.97317459534424 0.13202740306908 0.54111779804712 15.999 > 69 73 O 0.02682540465576 0.63202740306908 0.20888220195288 15.999 > 73 74 O 0.52682540465576 0.63202740306908 0.20888220195288 15.999 > 73 75 O 0.02682540465576 0.63202740306908 0.70888220195288 15.999 > 73 76 O 0.52682540465576 0.63202740306908 0.70888220195288 15.999 > 73 77 O 0.02682540465576 0.86797259693092 0.29111779804712 15.999 > 77 78 O 0.52682540465576 0.86797259693092 0.29111779804712 15.999 > 77 79 O 0.02682540465576 0.86797259693092 0.79111779804712 15.999 > 77 80 O 0.52682540465576 0.86797259693092 0.79111779804712 15.999 > 77 81 Cl 0.49596485993909 0.94033865824029 0.37500000000000 35.453 > 81 82 Cl 0.99596485993909 0.94033865824029 0.37500000000000 35.453 > 81 83 Cl 0.49596485993909 0.94033865824029 0.87500000000000 35.453 > 81 84 Cl 0.99596485993909 0.94033865824029 0.87500000000000 35.453 > 81 85 Cl 0.49596485993909 0.55966134175971 0.12500000000000 35.453 > 85 86 Cl 0.99596485993909 0.55966134175971 0.12500000000000 35.453 > 85 87 Cl 0.49596485993909 0.55966134175971 0.62500000000000 35.453 > 85 88 Cl 0.99596485993909 0.55966134175971 0.62500000000000 35.453 > 85 89 Cl 0.00403514006091 0.05966134175971 0.12500000000000 35.453 > 89 90 Cl 0.50403514006091 0.05966134175971 0.12500000000000 35.453 > 89 91 Cl 0.00403514006091 0.05966134175971 0.62500000000000 35.453 > 89 92 Cl 0.50403514006091 0.05966134175971 0.62500000000000 35.453 > 89 93 Cl 0.00403514006091 0.44033865824029 0.37500000000000 35.453 > 93 94 Cl 0.50403514006091 0.44033865824029 0.37500000000000 35.453 > 93 95 Cl 0.00403514006091 0.44033865824029 0.87500000000000 35.453 > 93 96 Cl 0.50403514006091 0.44033865824029 0.87500000000000 35.453 > 93 97 Hg 0.22258846222053 0.25000000000000 0.25000000000000 200.590 > 97 98 Hg 0.72258846222053 0.25000000000000 0.25000000000000 200.590 > 97 99 Hg 0.22258846222053 0.25000000000000 0.75000000000000 200.590 > 97 100 Hg 0.72258846222053 0.25000000000000 0.75000000000000 200.590 > 97 101 Hg 0.27741153777947 0.75000000000000 0.00000000000000 200.590 > 101 102 Hg 0.77741153777947 0.75000000000000 0.00000000000000 200.590 > 101 103 Hg 0.27741153777947 0.75000000000000 0.50000000000000 200.590 > 101 104 Hg 0.77741153777947 0.75000000000000 0.50000000000000 200.590 > 101 105 Hg 0.27741153777947 0.75000000000000 0.25000000000000 200.590 > 105 106 Hg 0.77741153777947 0.75000000000000 0.25000000000000 200.590 > 105 107 Hg 0.27741153777947 0.75000000000000 0.75000000000000 200.590 > 105 108 Hg 0.77741153777947 0.75000000000000 0.75000000000000 200.590 > 105 109 Hg 0.22258846222053 0.25000000000000 0.00000000000000 200.590 > 109 110 Hg 0.72258846222053 0.25000000000000 0.00000000000000 200.590 > 109 111 Hg 0.22258846222053 0.25000000000000 0.50000000000000 200.590 > 109 112 Hg 0.72258846222053 0.25000000000000 0.50000000000000 200.590 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.1270732 0.0000000 0.0000000 0.0000000 3.0393845 0.0000000 0.0000000 0.0000000 3.7492551 -------------------------- Born effective charges -------------------------- 1 H 0.6262564 0.5458908 0.0000000 0.7754145 1.6714037 0.0000000 0.0000000 0.0000000 0.0164262 2 H 0.6262564 -0.5458908 0.0000000 -0.7754145 1.6714037 0.0000000 0.0000000 0.0000000 0.0164262 3 H 0.6262564 0.5458908 0.0000000 0.7754145 1.6714037 0.0000000 0.0000000 0.0000000 0.0164262 4 H 0.6262564 -0.5458908 0.0000000 -0.7754145 1.6714037 0.0000000 0.0000000 0.0000000 0.0164262 5 O -0.8514104 0.3105248 0.0000000 0.4757596 -1.6412658 0.0000000 0.0000000 0.0000000 -1.6768244 6 O -0.8514104 -0.3105248 0.0000000 -0.4757596 -1.6412658 0.0000000 0.0000000 0.0000000 -1.6768244 7 O -0.8514104 0.3105248 0.0000000 0.4757596 -1.6412658 0.0000000 0.0000000 0.0000000 -1.6768244 8 O -0.8514104 -0.3105248 0.0000000 -0.4757596 -1.6412658 0.0000000 0.0000000 0.0000000 -1.6768244 9 O -1.0376461 0.3858641 0.4352350 0.1035668 -0.9356184 -0.4431697 0.0676648 -0.9302905 -1.8367226 10 O -1.0376461 -0.3858641 -0.4352350 -0.1035668 -0.9356184 -0.4431697 -0.0676648 -0.9302905 -1.8367226 11 O -1.0376461 0.3858641 -0.4352350 0.1035668 -0.9356184 0.4431697 -0.0676648 0.9302905 -1.8367226 12 O -1.0376461 -0.3858641 0.4352350 -0.1035668 -0.9356184 0.4431697 0.0676648 0.9302905 -1.8367226 13 O -2.0847752 -0.3067827 0.0000000 -1.0609340 -1.3038684 0.0000000 0.0000000 0.0000000 -0.8737571 14 O -2.0847752 0.3067827 0.0000000 1.0609340 -1.3038684 0.0000000 0.0000000 0.0000000 -0.8737571 15 O -2.0847752 -0.3067827 0.0000000 -1.0609340 -1.3038684 0.0000000 0.0000000 0.0000000 -0.8737571 16 O -2.0847752 0.3067827 0.0000000 1.0609340 -1.3038684 0.0000000 0.0000000 0.0000000 -0.8737571 17 O -1.0376461 -0.3858641 0.4352350 -0.1035668 -0.9356184 0.4431697 0.0676648 0.9302905 -1.8367226 18 O -1.0376461 0.3858641 -0.4352350 0.1035668 -0.9356184 0.4431697 -0.0676648 0.9302905 -1.8367226 19 O -1.0376461 -0.3858641 -0.4352350 -0.1035668 -0.9356184 -0.4431697 -0.0676648 -0.9302905 -1.8367226 20 O -1.0376461 0.3858641 0.4352350 0.1035668 -0.9356184 -0.4431697 0.0676648 -0.9302905 -1.8367226 21 Cl 2.2926630 -0.8225325 0.0000000 -1.0474457 1.3392918 0.0000000 0.0000000 0.0000000 3.4878878 22 Cl 2.2926630 0.8225325 0.0000000 1.0474457 1.3392918 0.0000000 0.0000000 0.0000000 3.4878878 23 Cl 2.2926630 -0.8225325 0.0000000 -1.0474457 1.3392918 0.0000000 0.0000000 0.0000000 3.4878878 24 Cl 2.2926630 0.8225325 0.0000000 1.0474457 1.3392918 0.0000000 0.0000000 0.0000000 3.4878878 25 Hg 2.0925582 0.0000000 0.0000000 0.0000000 1.8056754 -0.1567455 0.0000000 -0.3119897 2.7197128 26 Hg 2.0925582 0.0000000 0.0000000 0.0000000 1.8056754 0.1567455 0.0000000 0.3119897 2.7197128 27 Hg 2.0925582 0.0000000 0.0000000 0.0000000 1.8056754 -0.1567455 0.0000000 -0.3119897 2.7197128 28 Hg 2.0925582 0.0000000 0.0000000 0.0000000 1.8056754 0.1567455 0.0000000 0.3119897 2.7197128 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000009 (xxx) -0.00000009 (xxx) -0.00000009 (xxx) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 11 4 7 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.57, Number of G-points: 301, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/72) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.647 ( 0.000 0.000 0.000) 0.000 1.037 ( 0.000 0.000 0.000) 0.000 1.331 ( 0.000 0.000 0.000) 0.000 1.352 ( 0.000 0.000 0.000) 0.000 1.372 ( 0.000 0.000 0.000) 0.000 1.442 ( 0.000 0.000 0.000) 0.000 1.551 ( 0.000 0.000 0.000) 0.000 1.564 ( 0.000 0.000 0.000) 0.000 1.791 ( 0.000 0.000 0.000) 0.000 2.182 ( 0.000 0.000 0.000) 0.000 2.185 ( 0.000 0.000 0.000) 0.000 2.191 ( 0.000 0.000 0.000) 0.000 2.287 ( 0.000 0.000 0.000) 0.000 2.334 ( 0.000 0.000 0.000) 0.000 2.342 ( 0.000 0.000 0.000) 0.000 2.650 ( 0.000 0.000 0.000) 0.000 2.690 ( 0.000 0.000 0.000) 0.000 2.934 ( 0.000 0.000 0.000) 0.000 3.125 ( 0.000 0.000 0.000) 0.000 3.255 ( 0.000 0.000 0.000) 0.000 3.330 ( 0.000 0.000 0.000) 0.000 3.482 ( 0.000 0.000 0.000) 0.000 3.549 ( 0.000 0.000 0.000) 0.000 3.568 ( 0.000 0.000 0.000) 0.000 3.639 ( 0.000 0.000 0.000) 0.000 3.707 ( 0.000 0.000 0.000) 0.000 3.766 ( 0.000 0.000 0.000) 0.000 4.169 ( 0.000 0.000 0.000) 0.000 4.318 ( 0.000 0.000 0.000) 0.000 4.344 ( 0.000 0.000 0.000) 0.000 4.443 ( 0.000 0.000 0.000) 0.000 4.592 ( 0.000 0.000 0.000) 0.000 5.014 ( 0.000 0.000 0.000) 0.000 5.343 ( 0.000 0.000 0.000) 0.000 5.384 ( 0.000 0.000 0.000) 0.000 6.215 ( 0.000 0.000 0.000) 0.000 6.497 ( 0.000 0.000 0.000) 0.000 11.752 ( 0.000 0.000 0.000) 0.000 11.792 ( 0.000 0.000 0.000) 0.000 13.251 ( 0.000 0.000 0.000) 0.000 13.368 ( 0.000 0.000 0.000) 0.000 13.386 ( 0.000 0.000 0.000) 0.000 13.450 ( 0.000 0.000 0.000) 0.000 13.490 ( 0.000 0.000 0.000) 0.000 13.530 ( 0.000 0.000 0.000) 0.000 13.799 ( 0.000 0.000 0.000) 0.000 13.855 ( 0.000 0.000 0.000) 0.000 14.230 ( 0.000 0.000 0.000) 0.000 14.304 ( 0.000 0.000 0.000) 0.000 15.161 ( 0.000 0.000 0.000) 0.000 15.254 ( 0.000 0.000 0.000) 0.000 17.682 ( 0.000 0.000 0.000) 0.000 17.713 ( 0.000 0.000 0.000) 0.000 17.821 ( 0.000 0.000 0.000) 0.000 17.828 ( 0.000 0.000 0.000) 0.000 17.828 ( 0.000 0.000 0.000) 0.000 17.963 ( 0.000 0.000 0.000) 0.000 23.559 ( 0.000 0.000 0.000) 0.000 23.726 ( 0.000 0.000 0.000) 0.000 24.019 ( 0.000 0.000 0.000) 0.000 24.849 ( 0.000 0.000 0.000) 0.000 25.804 ( 0.000 0.000 0.000) 0.000 25.998 ( 0.000 0.000 0.000) 0.000 26.060 ( 0.000 0.000 0.000) 0.000 26.130 ( 0.000 0.000 0.000) 0.000 26.594 ( 0.000 0.000 0.000) 0.000 26.715 ( 0.000 0.000 0.000) 0.000 26.844 ( 0.000 0.000 0.000) 0.000 27.000 ( 0.000 0.000 0.000) 0.000 27.260 ( 0.000 0.000 0.000) 0.000 27.403 ( 0.000 0.000 0.000) 0.000 27.806 ( 0.000 0.000 0.000) 0.000 28.124 ( 0.000 0.000 0.000) 0.000 34.981 ( 0.000 0.000 0.000) 0.000 35.033 ( 0.000 0.000 0.000) 0.000 35.228 ( 0.000 0.000 0.000) 0.000 35.250 ( 0.000 0.000 0.000) 0.000 88.696 ( 0.000 0.000 0.000) 0.000 88.863 ( 0.000 0.000 0.000) 0.000 89.279 ( 0.000 0.000 0.000) 0.000 91.517 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/72) ======================= q-point: ( 0.09 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.249 ( 12.240 0.000 0.000) 12.240 0.282 ( 14.705 0.000 0.000) 14.705 0.537 ( 27.040 0.000 0.000) 27.040 0.658 ( 1.108 0.000 0.000) 1.108 1.133 ( 8.735 0.000 0.000) 8.735 1.330 ( -0.117 0.000 0.000) 0.117 1.361 ( 0.502 0.000 0.000) 0.502 1.375 ( 0.498 0.000 0.000) 0.498 1.426 ( -10.830 0.000 0.000) 10.830 1.438 ( -0.147 0.000 0.000) 0.147 1.565 ( 0.079 0.000 0.000) 0.079 1.777 ( -1.292 0.000 0.000) 1.292 2.185 ( 0.311 0.000 0.000) 0.311 2.203 ( 1.709 0.000 0.000) 1.709 2.222 ( 1.772 0.000 0.000) 1.772 2.303 ( 1.624 0.000 0.000) 1.624 2.373 ( 3.472 0.000 0.000) 3.472 2.657 ( 0.410 0.000 0.000) 0.410 2.703 ( 1.170 0.000 0.000) 1.170 2.942 ( 0.918 0.000 0.000) 0.918 3.124 ( -0.199 0.000 0.000) 0.199 3.170 ( -1.131 0.000 0.000) 1.131 3.242 ( -0.992 0.000 0.000) 0.992 3.311 ( -1.936 0.000 0.000) 1.936 3.484 ( 0.144 0.000 0.000) 0.144 3.493 ( -3.487 0.000 0.000) 3.487 3.529 ( -3.881 0.000 0.000) 3.881 3.672 ( -3.383 0.000 0.000) 3.383 3.754 ( -0.986 0.000 0.000) 0.986 3.803 ( 5.030 0.000 0.000) 5.030 4.138 ( -3.072 0.000 0.000) 3.072 4.313 ( -0.453 0.000 0.000) 0.453 4.315 ( -2.874 0.000 0.000) 2.874 4.402 ( -3.761 0.000 0.000) 3.761 4.614 ( 1.545 0.000 0.000) 1.545 5.332 ( -1.096 0.000 0.000) 1.096 5.378 ( -0.676 0.000 0.000) 0.676 5.410 ( -1.609 0.000 0.000) 1.609 6.232 ( 1.542 0.000 0.000) 1.542 6.505 ( -0.376 0.000 0.000) 0.376 11.711 ( -3.205 0.000 0.000) 3.205 11.964 ( 1.791 0.000 0.000) 1.791 13.244 ( -0.675 0.000 0.000) 0.675 13.362 ( -1.969 0.000 0.000) 1.969 13.365 ( -0.383 0.000 0.000) 0.383 13.449 ( -0.075 0.000 0.000) 0.075 13.499 ( 0.496 0.000 0.000) 0.496 13.530 ( 0.072 0.000 0.000) 0.072 13.837 ( 0.126 0.000 0.000) 0.126 13.874 ( 1.544 0.000 0.000) 1.544 14.223 ( -0.359 0.000 0.000) 0.359 14.330 ( 2.275 0.000 0.000) 2.275 15.180 ( 1.958 0.000 0.000) 1.958 15.272 ( 1.837 0.000 0.000) 1.837 17.682 ( 0.007 0.000 0.000) 0.007 17.714 ( 0.044 0.000 0.000) 0.044 17.779 ( -3.152 0.000 0.000) 3.152 17.810 ( -1.706 0.000 0.000) 1.706 17.825 ( -1.241 0.000 0.000) 1.241 17.999 ( -1.759 0.000 0.000) 1.759 23.564 ( 0.499 0.000 0.000) 0.499 23.717 ( -0.918 0.000 0.000) 0.918 24.042 ( 1.935 0.000 0.000) 1.935 25.156 ( -8.453 0.000 0.000) 8.453 26.056 ( 5.649 0.000 0.000) 5.649 26.098 ( 3.812 0.000 0.000) 3.812 26.205 ( 6.962 0.000 0.000) 6.962 26.599 ( 0.505 0.000 0.000) 0.505 26.704 ( -3.379 0.000 0.000) 3.379 26.721 ( 0.635 0.000 0.000) 0.635 26.901 ( 4.044 0.000 0.000) 4.044 27.021 ( 2.061 0.000 0.000) 2.061 27.267 ( 0.653 0.000 0.000) 0.653 27.375 ( -2.712 0.000 0.000) 2.712 28.088 ( -7.130 0.000 0.000) 7.130 28.092 ( -3.115 0.000 0.000) 3.115 34.978 ( -0.349 0.000 0.000) 0.349 35.033 ( 0.006 0.000 0.000) 0.006 35.227 ( -0.023 0.000 0.000) 0.023 35.257 ( 0.740 0.000 0.000) 0.740 88.700 ( 0.403 0.000 0.000) 0.403 88.883 ( 1.959 0.000 0.000) 1.959 89.243 ( -3.424 0.000 0.000) 3.424 91.852 ( -18.561 0.000 0.000) 18.561 ======================= Grid point 2 (3/72) ======================= q-point: ( 0.18 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.468 ( 9.816 0.000 0.000) 9.816 0.573 ( 14.921 0.000 0.000) 14.921 0.689 ( 1.983 0.000 0.000) 1.983 1.034 ( 22.684 0.000 0.000) 22.684 1.203 ( -10.494 0.000 0.000) 10.494 1.328 ( -0.119 0.000 0.000) 0.119 1.328 ( 10.496 0.000 0.000) 10.496 1.350 ( -1.444 0.000 0.000) 1.444 1.404 ( 2.066 0.000 0.000) 2.066 1.446 ( 1.023 0.000 0.000) 1.023 1.567 ( 0.154 0.000 0.000) 0.154 1.744 ( -2.027 0.000 0.000) 2.027 2.195 ( 0.662 0.000 0.000) 0.662 2.241 ( 0.288 0.000 0.000) 0.288 2.243 ( 2.103 0.000 0.000) 2.103 2.347 ( 2.803 0.000 0.000) 2.803 2.425 ( 0.904 0.000 0.000) 0.904 2.651 ( -0.999 0.000 0.000) 0.999 2.723 ( 0.438 0.000 0.000) 0.438 2.973 ( 2.254 0.000 0.000) 2.254 3.113 ( -1.098 0.000 0.000) 1.098 3.138 ( -1.937 0.000 0.000) 1.937 3.234 ( 0.533 0.000 0.000) 0.533 3.252 ( -4.177 0.000 0.000) 4.177 3.425 ( -6.377 0.000 0.000) 6.377 3.469 ( 1.338 0.000 0.000) 1.338 3.486 ( 0.122 0.000 0.000) 0.122 3.592 ( -4.264 0.000 0.000) 4.264 3.741 ( -0.118 0.000 0.000) 0.118 3.911 ( 6.125 0.000 0.000) 6.125 4.059 ( -4.573 0.000 0.000) 4.573 4.239 ( -4.639 0.000 0.000) 4.639 4.303 ( -0.478 0.000 0.000) 0.478 4.311 ( -5.243 0.000 0.000) 5.243 4.633 ( 0.237 0.000 0.000) 0.237 5.302 ( -1.960 0.000 0.000) 1.960 5.358 ( -1.264 0.000 0.000) 1.264 5.363 ( -3.234 0.000 0.000) 3.234 6.266 ( 1.742 0.000 0.000) 1.742 6.496 ( -0.476 0.000 0.000) 0.476 11.658 ( -1.724 0.000 0.000) 1.724 11.984 ( 0.080 0.000 0.000) 0.080 13.227 ( -1.030 0.000 0.000) 1.030 13.323 ( -1.865 0.000 0.000) 1.865 13.354 ( -0.678 0.000 0.000) 0.678 13.447 ( -0.146 0.000 0.000) 0.146 13.496 ( -0.877 0.000 0.000) 0.877 13.532 ( 0.120 0.000 0.000) 0.120 13.846 ( 0.666 0.000 0.000) 0.666 13.908 ( 1.807 0.000 0.000) 1.807 14.223 ( 0.339 0.000 0.000) 0.339 14.382 ( 2.857 0.000 0.000) 2.857 15.233 ( 3.302 0.000 0.000) 3.302 15.321 ( 2.999 0.000 0.000) 2.999 17.682 ( 0.054 0.000 0.000) 0.054 17.712 ( -3.450 0.000 0.000) 3.450 17.715 ( 0.033 0.000 0.000) 0.033 17.767 ( -2.569 0.000 0.000) 2.569 17.782 ( -2.967 0.000 0.000) 2.967 17.948 ( -3.488 0.000 0.000) 3.488 23.577 ( 0.777 0.000 0.000) 0.777 23.692 ( -1.550 0.000 0.000) 1.550 24.074 ( 0.875 0.000 0.000) 0.875 24.946 ( -12.383 0.000 0.000) 12.383 26.190 ( 7.009 0.000 0.000) 7.009 26.214 ( 8.290 0.000 0.000) 8.290 26.372 ( 9.509 0.000 0.000) 9.509 26.613 ( 0.858 0.000 0.000) 0.858 26.648 ( -2.180 0.000 0.000) 2.180 26.738 ( 1.086 0.000 0.000) 1.086 26.976 ( 3.400 0.000 0.000) 3.400 27.075 ( 3.325 0.000 0.000) 3.325 27.285 ( 1.105 0.000 0.000) 1.105 27.302 ( -4.582 0.000 0.000) 4.582 27.907 ( -10.736 0.000 0.000) 10.736 28.009 ( -5.187 0.000 0.000) 5.187 34.968 ( -0.581 0.000 0.000) 0.581 35.033 ( 0.001 0.000 0.000) 0.001 35.227 ( -0.045 0.000 0.000) 0.045 35.277 ( 1.246 0.000 0.000) 1.246 88.713 ( 0.987 0.000 0.000) 0.987 88.935 ( 3.183 0.000 0.000) 3.183 89.157 ( -5.060 0.000 0.000) 5.060 91.382 ( -27.645 0.000 0.000) 27.645 ======================= Grid point 3 (4/72) ======================= q-point: ( 0.27 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.624 ( 6.023 0.000 0.000) 6.023 0.734 ( 2.587 0.000 0.000) 2.587 0.852 ( 13.043 0.000 0.000) 13.043 1.052 ( -4.518 0.000 0.000) 4.518 1.317 ( -1.635 0.000 0.000) 1.635 1.328 ( 0.339 0.000 0.000) 0.339 1.339 ( 7.122 0.000 0.000) 7.122 1.443 ( 1.668 0.000 0.000) 1.668 1.478 ( 2.223 0.000 0.000) 2.223 1.568 ( 14.506 0.000 0.000) 14.506 1.569 ( -0.096 0.000 0.000) 0.096 1.699 ( -2.550 0.000 0.000) 2.550 2.209 ( 0.659 0.000 0.000) 0.659 2.237 ( -0.627 0.000 0.000) 0.627 2.278 ( 1.396 0.000 0.000) 1.396 2.402 ( -2.706 0.000 0.000) 2.706 2.408 ( 3.299 0.000 0.000) 3.299 2.642 ( 0.786 0.000 0.000) 0.786 2.709 ( -2.023 0.000 0.000) 2.023 3.021 ( 2.246 0.000 0.000) 2.246 3.077 ( -2.573 0.000 0.000) 2.573 3.105 ( -1.341 0.000 0.000) 1.341 3.149 ( -6.095 0.000 0.000) 6.095 3.272 ( 3.582 0.000 0.000) 3.582 3.295 ( -6.574 0.000 0.000) 6.574 3.490 ( 0.429 0.000 0.000) 0.429 3.526 ( 3.711 0.000 0.000) 3.711 3.528 ( -1.903 0.000 0.000) 1.903 3.749 ( 0.789 0.000 0.000) 0.789 3.974 ( -3.855 0.000 0.000) 3.855 4.047 ( 6.659 0.000 0.000) 6.659 4.150 ( -2.915 0.000 0.000) 2.915 4.204 ( -5.527 0.000 0.000) 5.527 4.296 ( -0.188 0.000 0.000) 0.188 4.620 ( -1.563 0.000 0.000) 1.563 5.257 ( -2.484 0.000 0.000) 2.484 5.281 ( -5.218 0.000 0.000) 5.218 5.333 ( -1.229 0.000 0.000) 1.229 6.291 ( 0.672 0.000 0.000) 0.672 6.490 ( -0.087 0.000 0.000) 0.087 11.651 ( 1.032 0.000 0.000) 1.032 11.966 ( -1.822 0.000 0.000) 1.822 13.206 ( -0.991 0.000 0.000) 0.991 13.292 ( -1.254 0.000 0.000) 1.254 13.339 ( -0.781 0.000 0.000) 0.781 13.443 ( -0.200 0.000 0.000) 0.200 13.469 ( -1.765 0.000 0.000) 1.765 13.535 ( 0.142 0.000 0.000) 0.142 13.859 ( 0.552 0.000 0.000) 0.552 13.943 ( 1.711 0.000 0.000) 1.711 14.235 ( 0.853 0.000 0.000) 0.853 14.435 ( 2.403 0.000 0.000) 2.403 15.303 ( 3.614 0.000 0.000) 3.614 15.383 ( 3.139 0.000 0.000) 3.139 17.652 ( -2.607 0.000 0.000) 2.607 17.684 ( 0.122 0.000 0.000) 0.122 17.715 ( -0.026 0.000 0.000) 0.026 17.717 ( -2.345 0.000 0.000) 2.345 17.718 ( -3.396 0.000 0.000) 3.396 17.868 ( -4.522 0.000 0.000) 4.522 23.594 ( 0.988 0.000 0.000) 0.988 23.660 ( -1.636 0.000 0.000) 1.636 24.070 ( -1.159 0.000 0.000) 1.159 24.695 ( -12.822 0.000 0.000) 12.822 26.330 ( 7.241 0.000 0.000) 7.241 26.383 ( 8.114 0.000 0.000) 8.114 26.549 ( 6.991 0.000 0.000) 6.991 26.630 ( 1.587 0.000 0.000) 1.587 26.631 ( 0.943 0.000 0.000) 0.943 26.762 ( 1.293 0.000 0.000) 1.293 27.029 ( 1.944 0.000 0.000) 1.944 27.143 ( 3.454 0.000 0.000) 3.454 27.206 ( -5.017 0.000 0.000) 5.017 27.308 ( 1.211 0.000 0.000) 1.211 27.695 ( -10.347 0.000 0.000) 10.347 27.901 ( -5.568 0.000 0.000) 5.568 34.956 ( -0.623 0.000 0.000) 0.623 35.033 ( -0.014 0.000 0.000) 0.014 35.226 ( -0.056 0.000 0.000) 0.056 35.303 ( 1.359 0.000 0.000) 1.359 88.739 ( 1.680 0.000 0.000) 1.680 89.000 ( 3.338 0.000 0.000) 3.338 89.057 ( -4.991 0.000 0.000) 4.991 90.842 ( -26.089 0.000 0.000) 26.089 ======================= Grid point 4 (5/72) ======================= q-point: ( 0.36 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.710 ( 3.172 0.000 0.000) 3.172 0.779 ( 1.610 0.000 0.000) 1.610 0.984 ( -0.093 0.000 0.000) 0.093 1.100 ( 8.878 0.000 0.000) 8.878 1.291 ( -0.940 0.000 0.000) 0.940 1.347 ( 1.692 0.000 0.000) 1.692 1.387 ( -0.359 0.000 0.000) 0.359 1.466 ( 0.709 0.000 0.000) 0.709 1.525 ( 2.309 0.000 0.000) 2.309 1.554 ( -1.782 0.000 0.000) 1.782 1.650 ( -2.131 0.000 0.000) 2.131 1.817 ( 9.646 0.000 0.000) 9.646 2.216 ( -1.501 0.000 0.000) 1.501 2.220 ( 0.489 0.000 0.000) 0.489 2.297 ( 0.573 0.000 0.000) 0.573 2.345 ( -2.556 0.000 0.000) 2.556 2.470 ( 2.769 0.000 0.000) 2.769 2.651 ( -3.391 0.000 0.000) 3.391 2.691 ( 3.901 0.000 0.000) 3.901 3.020 ( -2.775 0.000 0.000) 2.775 3.030 ( -5.558 0.000 0.000) 5.558 3.049 ( 0.604 0.000 0.000) 0.604 3.083 ( -1.072 0.000 0.000) 1.072 3.181 ( -4.881 0.000 0.000) 4.881 3.367 ( 5.217 0.000 0.000) 5.217 3.512 ( 2.223 0.000 0.000) 2.223 3.516 ( 0.336 0.000 0.000) 0.336 3.597 ( 3.460 0.000 0.000) 3.460 3.756 ( -0.607 0.000 0.000) 0.607 3.916 ( -2.025 0.000 0.000) 2.025 4.016 ( -4.944 0.000 0.000) 4.944 4.104 ( -4.464 0.000 0.000) 4.464 4.285 ( 11.611 0.000 0.000) 11.611 4.295 ( 0.026 0.000 0.000) 0.026 4.579 ( -2.343 0.000 0.000) 2.343 5.157 ( -7.384 0.000 0.000) 7.384 5.211 ( -1.977 0.000 0.000) 1.977 5.312 ( -0.888 0.000 0.000) 0.888 6.293 ( -0.345 0.000 0.000) 0.345 6.493 ( 0.322 0.000 0.000) 0.322 11.695 ( 3.193 0.000 0.000) 3.193 11.917 ( -3.124 0.000 0.000) 3.124 13.190 ( -0.676 0.000 0.000) 0.676 13.274 ( -0.643 0.000 0.000) 0.643 13.325 ( -0.627 0.000 0.000) 0.627 13.435 ( -1.571 0.000 0.000) 1.571 13.439 ( -0.188 0.000 0.000) 0.188 13.538 ( 0.123 0.000 0.000) 0.123 13.866 ( 0.215 0.000 0.000) 0.215 13.972 ( 1.250 0.000 0.000) 1.250 14.253 ( 0.860 0.000 0.000) 0.860 14.473 ( 1.434 0.000 0.000) 1.434 15.367 ( 2.787 0.000 0.000) 2.787 15.437 ( 2.308 0.000 0.000) 2.308 17.612 ( -1.467 0.000 0.000) 1.467 17.657 ( -2.623 0.000 0.000) 2.623 17.681 ( -1.172 0.000 0.000) 1.172 17.687 ( 0.152 0.000 0.000) 0.152 17.714 ( -0.077 0.000 0.000) 0.077 17.780 ( -4.236 0.000 0.000) 4.236 23.616 ( 1.203 0.000 0.000) 1.203 23.632 ( -1.141 0.000 0.000) 1.141 24.038 ( -1.858 0.000 0.000) 1.858 24.465 ( -10.107 0.000 0.000) 10.107 26.460 ( 5.667 0.000 0.000) 5.667 26.513 ( 4.929 0.000 0.000) 4.929 26.589 ( 0.080 0.000 0.000) 0.080 26.648 ( 0.727 0.000 0.000) 0.727 26.753 ( 7.694 0.000 0.000) 7.694 26.787 ( 1.241 0.000 0.000) 1.241 27.049 ( -0.005 0.000 0.000) 0.005 27.116 ( -3.854 0.000 0.000) 3.854 27.204 ( 2.538 0.000 0.000) 2.538 27.329 ( 0.931 0.000 0.000) 0.931 27.520 ( -7.289 0.000 0.000) 7.289 27.803 ( -4.200 0.000 0.000) 4.200 34.945 ( -0.471 0.000 0.000) 0.471 35.032 ( -0.020 0.000 0.000) 0.020 35.225 ( -0.048 0.000 0.000) 0.048 35.327 ( 1.039 0.000 0.000) 1.039 88.778 ( 2.274 0.000 0.000) 2.274 88.967 ( -4.193 0.000 0.000) 4.193 89.059 ( 2.503 0.000 0.000) 2.503 90.406 ( -17.755 0.000 0.000) 17.755 ======================= Grid point 5 (6/72) ======================= q-point: ( 0.45 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.758 ( 1.801 0.000 0.000) 1.801 0.790 ( -0.366 0.000 0.000) 0.366 0.981 ( -0.045 0.000 0.000) 0.045 1.229 ( 3.615 0.000 0.000) 3.615 1.280 ( -0.251 0.000 0.000) 0.251 1.370 ( -0.738 0.000 0.000) 0.738 1.395 ( 2.915 0.000 0.000) 2.915 1.473 ( 0.133 0.000 0.000) 0.133 1.496 ( -3.459 0.000 0.000) 3.459 1.559 ( 0.961 0.000 0.000) 0.961 1.626 ( -0.458 0.000 0.000) 0.458 1.937 ( 2.911 0.000 0.000) 2.911 2.187 ( -1.021 0.000 0.000) 1.021 2.227 ( 0.234 0.000 0.000) 0.234 2.303 ( 0.136 0.000 0.000) 0.136 2.314 ( -0.698 0.000 0.000) 0.698 2.509 ( 1.075 0.000 0.000) 1.075 2.597 ( -1.671 0.000 0.000) 1.671 2.763 ( 2.521 0.000 0.000) 2.521 2.951 ( -2.233 0.000 0.000) 2.233 2.982 ( -0.961 0.000 0.000) 0.961 3.053 ( 0.002 0.000 0.000) 0.002 3.061 ( -0.869 0.000 0.000) 0.869 3.111 ( -1.981 0.000 0.000) 1.981 3.432 ( 1.309 0.000 0.000) 1.309 3.526 ( 0.433 0.000 0.000) 0.433 3.598 ( 6.094 0.000 0.000) 6.094 3.656 ( 2.077 0.000 0.000) 2.077 3.710 ( -4.260 0.000 0.000) 4.260 3.892 ( -0.551 0.000 0.000) 0.551 3.934 ( -2.755 0.000 0.000) 2.755 4.042 ( -1.681 0.000 0.000) 1.681 4.296 ( 0.037 0.000 0.000) 0.037 4.495 ( 7.819 0.000 0.000) 7.819 4.541 ( -1.177 0.000 0.000) 1.177 5.014 ( -5.821 0.000 0.000) 5.821 5.185 ( -0.692 0.000 0.000) 0.692 5.299 ( -0.352 0.000 0.000) 0.352 6.285 ( -0.297 0.000 0.000) 0.297 6.499 ( 0.193 0.000 0.000) 0.193 11.768 ( 4.077 0.000 0.000) 4.077 11.847 ( -3.906 0.000 0.000) 3.906 13.181 ( -0.235 0.000 0.000) 0.235 13.266 ( -0.182 0.000 0.000) 0.182 13.316 ( -0.240 0.000 0.000) 0.240 13.412 ( -0.615 0.000 0.000) 0.615 13.437 ( -0.079 0.000 0.000) 0.079 13.539 ( 0.050 0.000 0.000) 0.050 13.868 ( 0.036 0.000 0.000) 0.036 13.989 ( 0.458 0.000 0.000) 0.458 14.265 ( 0.363 0.000 0.000) 0.363 14.491 ( 0.450 0.000 0.000) 0.450 15.406 ( 1.049 0.000 0.000) 1.049 15.469 ( 0.839 0.000 0.000) 0.839 17.594 ( -0.425 0.000 0.000) 0.425 17.621 ( -1.013 0.000 0.000) 1.013 17.675 ( 0.612 0.000 0.000) 0.612 17.689 ( 0.077 0.000 0.000) 0.077 17.710 ( -2.660 0.000 0.000) 2.660 17.712 ( -0.048 0.000 0.000) 0.048 23.617 ( -0.386 0.000 0.000) 0.386 23.637 ( 0.693 0.000 0.000) 0.693 24.009 ( -0.865 0.000 0.000) 0.865 24.322 ( -4.015 0.000 0.000) 4.015 26.541 ( 2.375 0.000 0.000) 2.375 26.572 ( 1.262 0.000 0.000) 1.262 26.589 ( 0.016 0.000 0.000) 0.016 26.658 ( 0.272 0.000 0.000) 0.272 26.806 ( 0.590 0.000 0.000) 0.590 26.878 ( 4.357 0.000 0.000) 4.357 27.030 ( -1.496 0.000 0.000) 1.496 27.063 ( -1.442 0.000 0.000) 1.442 27.238 ( 0.926 0.000 0.000) 0.926 27.342 ( 0.349 0.000 0.000) 0.349 27.421 ( -2.618 0.000 0.000) 2.618 27.745 ( -1.554 0.000 0.000) 1.554 34.939 ( -0.174 0.000 0.000) 0.174 35.032 ( -0.010 0.000 0.000) 0.010 35.224 ( -0.019 0.000 0.000) 0.019 35.342 ( 0.388 0.000 0.000) 0.388 88.826 ( 2.526 0.000 0.000) 2.526 88.894 ( -3.129 0.000 0.000) 3.129 89.093 ( 0.938 0.000 0.000) 0.938 90.168 ( -6.230 0.000 0.000) 6.230 ======================= Grid point 11 (7/72) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.260 ( 0.000 11.119 0.000) 11.119 0.335 ( 0.000 14.860 0.000) 14.860 0.518 ( 0.000 20.129 0.000) 20.129 0.603 ( 0.000 -4.071 0.000) 4.071 0.976 ( 0.000 -3.824 0.000) 3.824 1.334 ( 0.000 0.288 0.000) 0.288 1.351 ( 0.000 -0.156 0.000) 0.156 1.374 ( 0.000 0.207 0.000) 0.207 1.413 ( 0.000 -1.777 0.000) 1.777 1.431 ( 0.000 -10.666 0.000) 10.666 1.615 ( 0.000 3.801 0.000) 3.801 1.771 ( 0.000 -1.991 0.000) 1.991 2.140 ( 0.000 -1.645 0.000) 1.645 2.168 ( 0.000 -1.414 0.000) 1.414 2.245 ( 0.000 1.746 0.000) 1.746 2.323 ( 0.000 -1.096 0.000) 1.096 2.376 ( 0.000 5.998 0.000) 5.998 2.392 ( 0.000 4.360 0.000) 4.360 2.610 ( 0.000 -3.501 0.000) 3.501 2.635 ( 0.000 -4.571 0.000) 4.571 3.163 ( 0.000 3.004 0.000) 3.004 3.263 ( 0.000 0.681 0.000) 0.681 3.297 ( 0.000 -0.798 0.000) 0.798 3.301 ( 0.000 -2.379 0.000) 2.379 3.591 ( 0.000 1.909 0.000) 1.909 3.595 ( 0.000 3.322 0.000) 3.322 3.642 ( 0.000 0.310 0.000) 0.310 3.687 ( 0.000 -1.720 0.000) 1.720 3.752 ( 0.000 -1.222 0.000) 1.222 3.762 ( 0.000 -0.601 0.000) 0.601 4.194 ( 0.000 2.103 0.000) 2.103 4.298 ( 0.000 -1.714 0.000) 1.714 4.417 ( 0.000 6.160 0.000) 6.160 4.523 ( 0.000 3.314 0.000) 3.314 4.583 ( 0.000 -1.003 0.000) 1.003 4.902 ( 0.000 -9.216 0.000) 9.216 5.404 ( 0.000 5.411 0.000) 5.411 5.813 ( 0.000 -11.359 0.000) 11.359 6.336 ( 0.000 6.728 0.000) 6.728 6.492 ( 0.000 -0.754 0.000) 0.754 11.764 ( 0.000 0.915 0.000) 0.915 11.792 ( 0.000 -0.101 0.000) 0.101 13.263 ( 0.000 1.095 0.000) 1.095 13.341 ( 0.000 -2.000 0.000) 2.000 13.393 ( 0.000 0.631 0.000) 0.631 13.466 ( 0.000 -1.987 0.000) 1.987 13.472 ( 0.000 1.534 0.000) 1.534 13.523 ( 0.000 -0.602 0.000) 0.602 13.801 ( 0.000 0.343 0.000) 0.343 13.843 ( 0.000 -1.005 0.000) 1.005 14.255 ( 0.000 1.941 0.000) 1.941 14.319 ( 0.000 -0.566 0.000) 0.566 15.174 ( 0.000 1.148 0.000) 1.148 15.240 ( 0.000 -1.223 0.000) 1.223 17.686 ( 0.000 0.425 0.000) 0.425 17.709 ( 0.000 -0.384 0.000) 0.384 17.828 ( 0.000 0.007 0.000) 0.007 17.828 ( 0.000 0.007 0.000) 0.007 17.935 ( 0.000 0.362 0.000) 0.362 17.958 ( 0.000 -0.449 0.000) 0.449 23.584 ( 0.000 2.140 0.000) 2.140 23.702 ( 0.000 -2.119 0.000) 2.119 24.775 ( 0.000 0.963 0.000) 0.963 24.834 ( 0.000 -1.207 0.000) 1.207 25.833 ( 0.000 2.573 0.000) 2.573 25.996 ( 0.000 -3.662 0.000) 3.662 26.079 ( 0.000 1.584 0.000) 1.584 26.136 ( 0.000 -0.087 0.000) 0.087 26.649 ( 0.000 4.988 0.000) 4.988 26.730 ( 0.000 1.374 0.000) 1.374 26.820 ( 0.000 -1.963 0.000) 1.963 27.039 ( 0.000 -11.872 0.000) 11.872 27.632 ( 0.000 12.552 0.000) 12.552 27.656 ( 0.000 2.543 0.000) 2.543 27.782 ( 0.000 -2.068 0.000) 2.068 28.060 ( 0.000 -5.700 0.000) 5.700 34.989 ( 0.000 0.631 0.000) 0.631 35.025 ( 0.000 -0.678 0.000) 0.678 35.231 ( 0.000 0.309 0.000) 0.309 35.247 ( 0.000 -0.253 0.000) 0.253 88.923 ( 0.000 5.260 0.000) 5.260 89.217 ( 0.000 -5.342 0.000) 5.342 91.519 ( 0.000 0.149 0.000) 0.149 91.522 ( 0.000 0.018 0.000) 0.018 ======================= Grid point 12 (8/72) ======================= q-point: ( 0.09 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.339 ( 6.170 10.321 0.000) 12.024 0.352 ( 7.789 7.432 0.000) 10.766 0.621 ( 1.755 -3.426 0.000) 3.849 0.744 ( 15.288 8.340 0.000) 17.415 1.046 ( 6.858 -2.882 0.000) 7.439 1.334 ( -0.020 0.395 0.000) 0.395 1.360 ( 0.704 -0.264 0.000) 0.752 1.378 ( 0.415 0.322 0.000) 0.526 1.390 ( -2.016 -4.579 0.000) 5.003 1.416 ( 0.405 -1.447 0.000) 1.502 1.610 ( -0.514 3.466 0.000) 3.504 1.758 ( -1.237 -1.935 0.000) 2.297 2.144 ( 0.390 -1.587 0.000) 1.635 2.183 ( 1.387 -1.720 0.000) 2.210 2.284 ( 3.561 3.436 0.000) 4.948 2.365 ( -1.247 -0.008 0.000) 1.247 2.393 ( 1.667 6.105 0.000) 6.328 2.443 ( 6.052 -8.534 0.000) 10.463 2.651 ( 1.497 -4.392 0.000) 4.640 2.694 ( 6.233 -6.752 0.000) 9.189 3.156 ( -0.709 2.641 0.000) 2.735 3.225 ( -2.570 2.014 0.000) 3.265 3.284 ( -1.863 -2.283 0.000) 2.946 3.315 ( 0.729 -0.428 0.000) 0.845 3.524 ( -4.098 2.256 0.000) 4.678 3.553 ( -3.802 1.968 0.000) 4.281 3.571 ( -6.729 2.502 0.000) 7.179 3.651 ( -3.496 -1.771 0.000) 3.919 3.745 ( 1.194 0.434 0.000) 1.270 3.807 ( 3.455 -0.464 0.000) 3.486 4.167 ( -2.576 2.497 0.000) 3.587 4.290 ( -0.757 -2.003 0.000) 2.142 4.372 ( -4.171 5.039 0.000) 6.541 4.454 ( -4.467 2.751 0.000) 5.246 4.628 ( 2.284 1.410 0.000) 2.684 4.969 ( 4.049 -13.982 0.000) 14.556 5.410 ( 0.290 4.878 0.000) 4.886 5.678 ( -9.280 -0.855 0.000) 9.319 6.314 ( -0.580 6.605 0.000) 6.630 6.490 ( -0.359 -1.310 0.000) 1.359 11.714 ( -2.193 1.484 0.000) 2.648 11.870 ( 3.226 -4.673 0.000) 5.678 13.256 ( -0.638 1.129 0.000) 1.297 13.336 ( -0.436 -2.047 0.000) 2.093 13.392 ( -0.224 1.944 0.000) 1.956 13.472 ( -0.044 1.559 0.000) 1.560 13.506 ( 1.798 -1.403 0.000) 2.281 13.524 ( 0.057 -0.616 0.000) 0.619 13.806 ( 0.365 -0.722 0.000) 0.810 13.854 ( 1.134 -1.381 0.000) 1.787 14.252 ( -0.014 2.278 0.000) 2.278 14.328 ( 1.376 -0.538 0.000) 1.477 15.193 ( 1.943 1.135 0.000) 2.250 15.258 ( 1.857 -1.207 0.000) 2.215 17.687 ( 0.011 0.430 0.000) 0.430 17.709 ( 0.037 -0.391 0.000) 0.392 17.775 ( -3.847 0.432 0.000) 3.872 17.806 ( -2.141 -0.447 0.000) 2.187 17.882 ( -2.921 2.616 0.000) 3.921 17.971 ( -0.977 -1.897 0.000) 2.134 23.587 ( 0.323 1.986 0.000) 2.012 23.696 ( -0.596 -1.921 0.000) 2.011 24.386 ( -11.359 19.456 0.000) 22.529 25.015 ( -3.364 -11.176 0.000) 11.671 26.000 ( 7.593 -3.448 0.000) 8.339 26.064 ( 4.739 -3.523 0.000) 5.905 26.210 ( 8.317 0.210 0.000) 8.319 26.298 ( 17.406 -8.855 0.000) 19.529 26.653 ( 0.417 4.911 0.000) 4.928 26.739 ( 0.879 1.559 0.000) 1.790 26.843 ( 2.355 -2.386 0.000) 3.353 27.038 ( -0.141 -11.779 0.000) 11.780 27.420 ( -11.647 13.977 0.000) 18.194 27.611 ( -1.996 12.390 0.000) 12.549 27.872 ( -0.810 -11.397 0.000) 11.426 28.031 ( -2.943 -5.549 0.000) 6.281 34.985 ( -0.318 0.661 0.000) 0.734 35.024 ( -0.074 -0.742 0.000) 0.745 35.232 ( 0.116 0.424 0.000) 0.439 35.253 ( 0.648 -0.336 0.000) 0.730 88.890 ( -3.237 4.952 0.000) 5.916 89.148 ( -6.547 -3.951 0.000) 7.647 90.230 ( -54.809 64.020 0.000) 84.277 91.635 ( -16.950 -17.070 0.000) 24.057 ======================= Grid point 13 (9/72) ======================= q-point: ( 0.18 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.514 ( 7.991 3.682 0.000) 8.799 0.552 ( 13.538 0.855 0.000) 13.565 0.666 ( 2.723 -2.082 0.000) 3.428 0.919 ( 1.533 -11.083 0.000) 11.189 1.258 ( 14.848 8.577 0.000) 17.148 1.335 ( 0.186 0.764 0.000) 0.787 1.362 ( -0.642 0.752 0.000) 0.989 1.398 ( 1.636 -0.359 0.000) 1.675 1.431 ( 1.154 -1.085 0.000) 1.584 1.438 ( 6.484 3.752 0.000) 7.491 1.600 ( -0.409 2.669 0.000) 2.700 1.726 ( -1.890 -1.760 0.000) 2.583 2.156 ( 0.767 -1.511 0.000) 1.694 2.215 ( 1.710 -2.330 0.000) 2.890 2.288 ( -1.649 3.280 0.000) 3.671 2.392 ( 1.619 -2.869 0.000) 3.295 2.437 ( 2.725 6.231 0.000) 6.801 2.523 ( 2.818 -6.385 0.000) 6.979 2.683 ( 1.429 -3.577 0.000) 3.851 2.794 ( 3.858 -9.714 0.000) 10.452 3.130 ( -2.052 1.580 0.000) 2.590 3.181 ( -1.899 3.651 0.000) 4.116 3.226 ( -4.027 -2.036 0.000) 4.512 3.324 ( 0.628 1.449 0.000) 1.579 3.451 ( -6.321 2.088 0.000) 6.657 3.474 ( -0.830 0.136 0.000) 0.841 3.479 ( -2.269 0.051 0.000) 2.270 3.563 ( -5.023 -2.289 0.000) 5.520 3.767 ( 1.446 2.532 0.000) 2.916 3.897 ( 5.364 -1.575 0.000) 5.590 4.104 ( -3.534 3.671 0.000) 5.096 4.273 ( -0.828 -2.629 0.000) 2.756 4.274 ( -5.356 3.747 0.000) 6.536 4.359 ( -5.224 2.618 0.000) 5.844 4.655 ( 0.279 2.170 0.000) 2.188 5.017 ( 0.921 -14.257 0.000) 14.287 5.406 ( -0.747 4.018 0.000) 4.087 5.526 ( -6.370 2.992 0.000) 7.037 6.318 ( 0.645 4.394 0.000) 4.442 6.480 ( -0.594 -1.624 0.000) 1.729 11.682 ( -0.967 2.488 0.000) 2.669 11.903 ( 0.464 -5.970 0.000) 5.988 13.240 ( -0.990 1.200 0.000) 1.556 13.324 ( -0.746 -2.153 0.000) 2.278 13.378 ( -1.147 3.936 0.000) 4.100 13.470 ( -0.091 1.630 0.000) 1.633 13.512 ( -0.906 0.182 0.000) 0.924 13.525 ( 0.092 -0.655 0.000) 0.661 13.813 ( 0.395 -1.544 0.000) 1.594 13.880 ( 1.280 -2.285 0.000) 2.619 14.262 ( 1.058 3.067 0.000) 3.245 14.371 ( 2.712 -1.120 0.000) 2.934 15.246 ( 3.261 1.088 0.000) 3.438 15.308 ( 3.047 -1.151 0.000) 3.257 17.687 ( 0.048 0.432 0.000) 0.434 17.706 ( -3.182 0.155 0.000) 3.186 17.710 ( 0.033 -0.397 0.000) 0.398 17.754 ( -2.958 -1.089 0.000) 3.153 17.819 ( -3.496 2.502 0.000) 4.299 17.926 ( -3.361 -1.852 0.000) 3.838 23.595 ( 0.483 1.572 0.000) 1.644 23.679 ( -1.140 -1.336 0.000) 1.756 24.259 ( -4.117 14.522 0.000) 15.094 24.853 ( -11.068 -8.427 0.000) 13.911 26.151 ( 7.819 -2.556 0.000) 8.226 26.180 ( 7.420 -2.644 0.000) 7.877 26.397 ( 10.301 2.029 0.000) 10.499 26.544 ( 7.594 -5.600 0.000) 9.435 26.664 ( 0.679 4.674 0.000) 4.723 26.763 ( 1.567 2.118 0.000) 2.635 26.909 ( 4.063 -3.695 0.000) 5.492 27.031 ( -0.606 -11.326 0.000) 11.342 27.267 ( -4.509 11.791 0.000) 12.624 27.560 ( -2.993 11.759 0.000) 12.134 27.768 ( -8.148 -10.497 0.000) 13.289 27.952 ( -4.880 -5.127 0.000) 7.078 34.977 ( -0.538 0.733 0.000) 0.909 35.022 ( -0.150 -0.919 0.000) 0.932 35.236 ( 0.209 0.743 0.000) 0.772 35.271 ( 1.099 -0.552 0.000) 1.230 88.817 ( -3.394 4.856 0.000) 5.924 89.017 ( -5.574 -1.878 0.000) 5.882 89.619 ( -15.537 43.917 0.000) 46.584 91.165 ( -27.606 -19.428 0.000) 33.758 ======================= Grid point 14 (10/72) ======================= q-point: ( 0.27 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.646 ( 5.298 1.793 0.000) 5.594 0.722 ( 2.949 -1.067 0.000) 3.136 0.819 ( 13.090 -1.989 0.000) 13.240 0.926 ( 1.125 -7.190 0.000) 7.278 1.339 ( -1.044 1.408 0.000) 1.753 1.346 ( 0.474 1.734 0.000) 1.797 1.431 ( 1.347 -0.986 0.000) 1.669 1.461 ( 1.979 -1.290 0.000) 2.362 1.485 ( 5.253 8.532 0.000) 10.019 1.594 ( -0.284 1.959 0.000) 1.979 1.610 ( 11.090 2.525 0.000) 11.374 1.686 ( -2.197 -1.314 0.000) 2.560 2.171 ( 0.727 -1.535 0.000) 1.698 2.243 ( 1.033 -2.864 0.000) 3.044 2.264 ( -0.698 2.180 0.000) 2.289 2.390 ( -1.295 -1.642 0.000) 2.091 2.495 ( 3.007 6.069 0.000) 6.773 2.577 ( 3.229 -3.096 0.000) 4.473 2.695 ( -0.388 -1.629 0.000) 1.675 2.855 ( 2.659 -10.721 0.000) 11.046 3.076 ( -3.376 0.162 0.000) 3.380 3.128 ( -5.774 -1.613 0.000) 5.994 3.150 ( -1.246 4.529 0.000) 4.697 3.321 ( -6.575 2.209 0.000) 6.937 3.362 ( 3.569 2.863 0.000) 4.575 3.435 ( -1.781 -3.067 0.000) 3.547 3.474 ( -3.779 -4.045 0.000) 5.535 3.512 ( 3.340 -1.492 0.000) 3.658 3.802 ( 1.758 4.221 0.000) 4.572 3.999 ( 3.542 -3.647 0.000) 5.084 4.042 ( -2.519 5.323 0.000) 5.889 4.189 ( -1.766 3.702 0.000) 4.102 4.255 ( -5.111 2.735 0.000) 5.797 4.261 ( -0.373 -3.137 0.000) 3.159 4.640 ( -1.570 2.318 0.000) 2.800 5.013 ( -1.195 -12.970 0.000) 13.025 5.372 ( -3.050 3.847 0.000) 4.909 5.427 ( -3.537 3.488 0.000) 4.968 6.329 ( 0.283 3.218 0.000) 3.230 6.471 ( -0.227 -1.817 0.000) 1.831 11.680 ( 0.846 2.729 0.000) 2.857 11.897 ( -1.016 -5.479 0.000) 5.573 13.220 ( -0.976 1.252 0.000) 1.587 13.309 ( -0.833 -2.253 0.000) 2.402 13.352 ( -1.343 4.591 0.000) 4.783 13.468 ( -0.130 1.734 0.000) 1.739 13.483 ( -1.811 0.538 0.000) 1.889 13.527 ( 0.106 -0.712 0.000) 0.720 13.822 ( 0.468 -2.147 0.000) 2.197 13.898 ( 0.507 -3.468 0.000) 3.505 14.291 ( 1.748 4.114 0.000) 4.470 14.424 ( 2.516 -1.177 0.000) 2.777 15.314 ( 3.549 0.995 0.000) 3.686 15.371 ( 3.213 -1.047 0.000) 3.379 17.652 ( -2.317 0.261 0.000) 2.332 17.688 ( 0.097 0.407 0.000) 0.419 17.696 ( -2.847 -1.182 0.000) 3.083 17.710 ( -0.007 -0.380 0.000) 0.380 17.750 ( -3.312 2.056 0.000) 3.899 17.848 ( -4.345 -1.687 0.000) 4.661 23.606 ( 0.620 0.997 0.000) 1.174 23.654 ( -1.261 -0.627 0.000) 1.408 24.183 ( -3.926 9.489 0.000) 10.269 24.623 ( -11.836 -6.499 0.000) 13.503 26.296 ( 6.999 -1.974 0.000) 7.272 26.339 ( 8.012 -3.119 0.000) 8.598 26.586 ( 8.120 2.617 0.000) 8.531 26.644 ( 4.117 0.503 0.000) 4.148 26.678 ( 0.698 4.289 0.000) 4.346 26.795 ( 1.559 3.026 0.000) 3.404 26.983 ( 3.070 -3.712 0.000) 4.817 27.012 ( -1.333 -10.148 0.000) 10.236 27.223 ( -0.444 6.503 0.000) 6.518 27.504 ( -2.590 10.372 0.000) 10.690 27.598 ( -8.563 -7.979 0.000) 11.704 27.851 ( -5.200 -4.523 0.000) 6.892 34.965 ( -0.589 0.808 0.000) 1.000 35.018 ( -0.196 -1.167 0.000) 1.184 35.240 ( 0.243 1.183 0.000) 1.208 35.294 ( 1.206 -0.822 0.000) 1.459 88.778 ( -0.633 3.031 0.000) 3.096 88.937 ( -2.979 -3.169 0.000) 4.349 89.426 ( -6.302 28.109 0.000) 28.807 90.644 ( -24.377 -17.783 0.000) 30.174 ======================= Grid point 15 (11/72) ======================= q-point: ( 0.36 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.723 ( 2.879 1.102 0.000) 3.083 0.772 ( 1.803 -0.673 0.000) 1.924 0.968 ( 3.208 -0.594 0.000) 3.263 1.049 ( 9.395 -3.292 0.000) 9.955 1.312 ( -1.249 1.795 0.000) 2.187 1.371 ( 1.805 1.557 0.000) 2.384 1.446 ( 0.362 -1.117 0.000) 1.174 1.506 ( 2.420 -1.345 0.000) 2.769 1.509 ( -1.132 8.642 0.000) 8.715 1.579 ( -1.538 1.630 0.000) 2.241 1.645 ( -1.827 -0.676 0.000) 1.948 1.787 ( 6.002 -2.847 0.000) 6.643 2.182 ( 0.417 -1.724 0.000) 1.773 2.255 ( 0.227 -3.278 0.000) 3.286 2.259 ( 0.055 3.524 0.000) 3.525 2.360 ( -1.365 0.869 0.000) 1.618 2.549 ( 2.391 5.535 0.000) 6.029 2.659 ( 4.909 -1.726 0.000) 5.204 2.669 ( -2.063 0.868 0.000) 2.238 2.903 ( 2.319 -10.314 0.000) 10.571 3.009 ( -3.328 -0.852 0.000) 3.435 3.017 ( -4.889 -0.985 0.000) 4.987 3.129 ( -0.913 4.618 0.000) 4.708 3.207 ( -4.809 2.405 0.000) 5.376 3.402 ( -1.415 -3.239 0.000) 3.535 3.422 ( -1.529 -6.622 0.000) 6.796 3.460 ( 5.939 1.152 0.000) 6.050 3.585 ( 3.843 -1.673 0.000) 4.191 3.818 ( -0.515 4.416 0.000) 4.446 3.970 ( -4.587 -2.840 0.000) 5.395 4.009 ( -0.980 6.708 0.000) 6.779 4.156 ( -3.868 3.426 0.000) 5.167 4.258 ( -0.003 -3.335 0.000) 3.335 4.278 ( 7.492 -0.994 0.000) 7.558 4.609 ( -1.052 3.276 0.000) 3.440 4.972 ( -3.043 -11.073 0.000) 11.484 5.301 ( -3.422 4.918 0.000) 5.991 5.378 ( -1.945 2.854 0.000) 3.453 6.328 ( -0.292 3.001 0.000) 3.016 6.471 ( 0.170 -2.048 0.000) 2.056 11.712 ( 2.306 1.738 0.000) 2.888 11.866 ( -2.006 -4.031 0.000) 4.502 13.204 ( -0.683 1.260 0.000) 1.433 13.294 ( -0.653 -2.314 0.000) 2.404 13.330 ( -0.862 4.489 0.000) 4.571 13.449 ( -1.527 0.713 0.000) 1.685 13.466 ( -0.124 1.847 0.000) 1.851 13.529 ( 0.090 -0.775 0.000) 0.780 13.831 ( 0.417 -2.427 0.000) 2.463 13.901 ( -0.046 -4.815 0.000) 4.815 14.324 ( 1.514 4.905 0.000) 5.133 14.465 ( 1.580 -0.982 0.000) 1.861 15.377 ( 2.720 0.877 0.000) 2.858 15.427 ( 2.382 -0.917 0.000) 2.553 17.616 ( -1.356 0.387 0.000) 1.410 17.647 ( -2.103 -0.777 0.000) 2.242 17.691 ( 0.116 0.353 0.000) 0.371 17.697 ( -1.984 1.247 0.000) 2.343 17.710 ( -0.046 -0.335 0.000) 0.338 17.765 ( -3.920 -1.260 0.000) 4.118 23.620 ( 0.806 0.348 0.000) 0.878 23.633 ( -0.871 -0.018 0.000) 0.871 24.109 ( -3.385 6.118 0.000) 6.992 24.412 ( -9.245 -4.764 0.000) 10.401 26.414 ( 4.802 -1.845 0.000) 5.144 26.472 ( 5.223 -3.072 0.000) 6.059 26.677 ( 2.798 5.107 0.000) 5.823 26.690 ( 0.492 3.842 0.000) 3.873 26.761 ( 6.539 0.271 0.000) 6.544 26.819 ( 0.824 3.253 0.000) 3.356 26.982 ( -1.570 -8.427 0.000) 8.572 27.020 ( 0.612 -2.759 0.000) 2.826 27.233 ( 1.032 2.704 0.000) 2.894 27.453 ( -5.956 -5.495 0.000) 8.104 27.464 ( -1.432 8.480 0.000) 8.600 27.759 ( -3.882 -3.899 0.000) 5.502 34.955 ( -0.451 0.863 0.000) 0.973 35.015 ( -0.172 -1.405 0.000) 1.416 35.245 ( 0.196 1.605 0.000) 1.617 35.315 ( 0.926 -1.063 0.000) 1.409 88.784 ( 1.022 0.978 0.000) 1.415 88.888 ( -2.157 -3.258 0.000) 3.907 89.340 ( -2.839 19.950 0.000) 20.151 90.246 ( -15.871 -14.236 0.000) 21.320 ======================= Grid point 16 (12/72) ======================= q-point: ( 0.45 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.765 ( 1.476 0.591 0.000) 1.590 0.788 ( -0.044 -0.216 0.000) 0.221 1.022 ( 1.794 3.272 0.000) 3.732 1.175 ( 3.171 -3.307 0.000) 4.582 1.295 ( -0.461 1.491 0.000) 1.560 1.406 ( 1.226 -1.727 0.000) 2.118 1.455 ( 0.888 2.072 0.000) 2.254 1.483 ( -0.890 8.155 0.000) 8.204 1.530 ( -1.920 1.627 0.000) 2.517 1.552 ( 0.998 -0.539 0.000) 1.134 1.618 ( -0.891 -1.002 0.000) 1.341 1.850 ( 1.120 -6.739 0.000) 6.831 2.188 ( 0.147 -1.974 0.000) 1.980 2.256 ( -0.038 -3.551 0.000) 3.552 2.260 ( -0.018 5.128 0.000) 5.128 2.345 ( -0.288 2.179 0.000) 2.198 2.582 ( 0.908 4.931 0.000) 5.014 2.632 ( -1.242 2.331 0.000) 2.641 2.741 ( 2.605 -1.281 0.000) 2.903 2.939 ( 1.036 -8.529 0.000) 8.591 2.942 ( -2.037 -0.541 0.000) 2.108 2.970 ( -1.018 -1.059 0.000) 1.469 3.116 ( -0.372 4.666 0.000) 4.681 3.140 ( -1.866 2.714 0.000) 3.294 3.381 ( -0.645 -4.950 0.000) 4.992 3.407 ( -0.268 -8.325 0.000) 8.329 3.575 ( 4.772 0.319 0.000) 4.783 3.650 ( 2.217 -1.139 0.000) 2.492 3.775 ( -3.133 3.458 0.000) 4.666 3.892 ( -2.524 -2.891 0.000) 3.838 3.999 ( -0.174 7.384 0.000) 7.386 4.103 ( -1.362 5.217 0.000) 5.391 4.259 ( 0.047 -3.350 0.000) 3.350 4.394 ( 3.019 -6.196 0.000) 6.893 4.622 ( 2.113 4.601 0.000) 5.063 4.901 ( -3.347 -7.799 0.000) 8.487 5.256 ( -1.095 5.165 0.000) 5.280 5.348 ( -0.928 2.344 0.000) 2.521 6.322 ( -0.216 3.163 0.000) 3.170 6.475 ( 0.127 -2.243 0.000) 2.247 11.765 ( 2.880 -0.055 0.000) 2.881 11.820 ( -2.673 -2.111 0.000) 3.406 13.194 ( -0.242 1.247 0.000) 1.270 13.285 ( -0.248 -2.336 0.000) 2.349 13.319 ( -0.271 4.318 0.000) 4.327 13.427 ( -0.582 0.852 0.000) 1.032 13.464 ( -0.052 1.923 0.000) 1.923 13.531 ( 0.036 -0.818 0.000) 0.819 13.837 ( 0.178 -2.333 0.000) 2.340 13.899 ( -0.095 -5.840 0.000) 5.840 14.346 ( 0.587 5.256 0.000) 5.289 14.485 ( 0.514 -0.809 0.000) 0.958 15.415 ( 1.019 0.790 0.000) 1.290 15.459 ( 0.871 -0.822 0.000) 1.198 17.599 ( -0.437 0.407 0.000) 0.598 17.617 ( -0.799 -0.287 0.000) 0.849 17.678 ( 0.074 0.246 0.000) 0.257 17.693 ( 0.057 0.301 0.000) 0.306 17.703 ( -2.268 -0.628 0.000) 2.354 17.709 ( -0.031 -0.289 0.000) 0.291 23.621 ( -0.285 0.340 0.000) 0.443 23.634 ( 0.484 -0.179 0.000) 0.516 24.061 ( -1.359 4.424 0.000) 4.628 24.282 ( -3.627 -3.567 0.000) 5.087 26.477 ( 1.591 -1.753 0.000) 2.367 26.537 ( 1.594 -2.702 0.000) 3.137 26.697 ( 0.172 3.522 0.000) 3.527 26.723 ( 1.594 7.552 0.000) 7.718 26.820 ( -0.027 1.436 0.000) 1.436 26.870 ( 3.522 -0.741 0.000) 3.599 26.958 ( -0.709 -7.185 0.000) 7.220 27.011 ( -1.113 -2.173 0.000) 2.442 27.250 ( 0.558 1.157 0.000) 1.284 27.373 ( -2.042 -3.772 0.000) 4.290 27.447 ( -0.412 7.146 0.000) 7.158 27.706 ( -1.426 -3.485 0.000) 3.765 34.949 ( -0.168 0.889 0.000) 0.905 35.012 ( -0.069 -1.550 0.000) 1.551 35.247 ( 0.075 1.862 0.000) 1.864 35.328 ( 0.346 -1.203 0.000) 1.251 88.811 ( 1.659 -0.757 0.000) 1.824 88.848 ( -1.935 -2.032 0.000) 2.806 89.306 ( -0.767 15.889 0.000) 15.907 90.035 ( -5.457 -11.741 0.000) 12.947 ======================= Grid point 22 (13/72) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.471 ( 0.000 -7.978 0.000) 7.978 0.471 ( 0.000 7.978 0.000) 7.978 0.620 ( 0.000 -9.699 0.000) 9.699 0.620 ( 0.000 9.699 0.000) 9.699 1.121 ( 0.000 -16.028 0.000) 16.028 1.121 ( 0.000 16.028 0.000) 16.028 1.344 ( 0.000 -0.495 0.000) 0.495 1.344 ( 0.000 0.495 0.000) 0.495 1.384 ( 0.000 -0.791 0.000) 0.791 1.384 ( 0.000 0.791 0.000) 0.791 1.704 ( 0.000 -3.916 0.000) 3.916 1.704 ( 0.000 3.916 0.000) 3.916 2.137 ( 0.000 -1.063 0.000) 1.063 2.137 ( 0.000 1.063 0.000) 1.063 2.288 ( 0.000 -1.962 0.000) 1.962 2.288 ( 0.000 1.962 0.000) 1.962 2.507 ( 0.000 -5.557 0.000) 5.557 2.507 ( 0.000 5.557 0.000) 5.557 2.513 ( 0.000 -6.245 0.000) 6.245 2.513 ( 0.000 6.245 0.000) 6.245 3.236 ( 0.000 -3.415 0.000) 3.415 3.236 ( 0.000 3.415 0.000) 3.415 3.280 ( 0.000 -0.774 0.000) 0.774 3.280 ( 0.000 0.774 0.000) 0.774 3.640 ( 0.000 -2.396 0.000) 2.396 3.640 ( 0.000 2.396 0.000) 2.396 3.646 ( 0.000 -0.617 0.000) 0.617 3.646 ( 0.000 0.617 0.000) 0.617 3.741 ( 0.000 -0.714 0.000) 0.714 3.741 ( 0.000 0.714 0.000) 0.714 4.249 ( 0.000 -2.647 0.000) 2.647 4.249 ( 0.000 2.647 0.000) 2.647 4.538 ( 0.000 -3.475 0.000) 3.475 4.538 ( 0.000 3.475 0.000) 3.475 4.670 ( 0.000 -10.428 0.000) 10.428 4.670 ( 0.000 10.428 0.000) 10.428 5.573 ( 0.000 -9.880 0.000) 9.880 5.573 ( 0.000 9.880 0.000) 9.880 6.449 ( 0.000 -3.454 0.000) 3.454 6.449 ( 0.000 3.454 0.000) 3.454 11.783 ( 0.000 -0.727 0.000) 0.727 11.783 ( 0.000 0.727 0.000) 0.727 13.296 ( 0.000 -1.894 0.000) 1.894 13.296 ( 0.000 1.894 0.000) 1.894 13.420 ( 0.000 -1.833 0.000) 1.833 13.420 ( 0.000 1.833 0.000) 1.833 13.503 ( 0.000 -1.217 0.000) 1.217 13.503 ( 0.000 1.217 0.000) 1.217 13.817 ( 0.000 -1.118 0.000) 1.118 13.817 ( 0.000 1.118 0.000) 1.118 14.296 ( 0.000 -1.595 0.000) 1.595 14.296 ( 0.000 1.595 0.000) 1.595 15.206 ( 0.000 -1.676 0.000) 1.676 15.206 ( 0.000 1.676 0.000) 1.676 17.698 ( 0.000 -0.571 0.000) 0.571 17.698 ( 0.000 0.571 0.000) 0.571 17.828 ( 0.000 -0.003 0.000) 0.003 17.828 ( 0.000 0.003 0.000) 0.003 17.946 ( 0.000 -0.584 0.000) 0.584 17.946 ( 0.000 0.584 0.000) 0.584 23.643 ( 0.000 -3.009 0.000) 3.009 23.643 ( 0.000 3.009 0.000) 3.009 24.803 ( 0.000 -1.517 0.000) 1.517 24.803 ( 0.000 1.517 0.000) 1.517 25.908 ( 0.000 -4.043 0.000) 4.043 25.908 ( 0.000 4.043 0.000) 4.043 26.117 ( 0.000 -1.541 0.000) 1.541 26.117 ( 0.000 1.541 0.000) 1.541 26.771 ( 0.000 -2.285 0.000) 2.285 26.771 ( 0.000 2.285 0.000) 2.285 26.806 ( 0.000 -9.198 0.000) 9.198 26.806 ( 0.000 9.198 0.000) 9.198 27.722 ( 0.000 -3.199 0.000) 3.199 27.722 ( 0.000 3.199 0.000) 3.199 27.884 ( 0.000 -10.182 0.000) 10.182 27.884 ( 0.000 10.182 0.000) 10.182 35.006 ( 0.000 -0.919 0.000) 0.919 35.006 ( 0.000 0.919 0.000) 0.919 35.239 ( 0.000 -0.391 0.000) 0.391 35.239 ( 0.000 0.391 0.000) 0.391 89.070 ( 0.000 -7.486 0.000) 7.486 89.070 ( 0.000 7.486 0.000) 7.486 91.522 ( 0.000 -0.083 0.000) 0.083 91.522 ( 0.000 0.083 0.000) 0.083 ======================= Grid point 24 (14/72) ======================= q-point: ( 0.09 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.511 ( 3.792 -6.501 0.000) 7.526 0.511 ( 3.792 6.501 0.000) 7.526 0.626 ( 0.697 -13.215 0.000) 13.233 0.626 ( 0.697 13.215 0.000) 13.233 1.208 ( 8.822 -11.393 0.000) 14.409 1.208 ( 8.822 11.393 0.000) 14.409 1.347 ( 0.381 -0.751 0.000) 0.842 1.347 ( 0.381 0.751 0.000) 0.842 1.391 ( 0.635 -0.826 0.000) 1.041 1.391 ( 0.635 0.826 0.000) 1.041 1.693 ( -1.026 -3.772 0.000) 3.909 1.693 ( -1.026 3.772 0.000) 3.909 2.144 ( 0.729 -1.359 0.000) 1.543 2.144 ( 0.729 1.359 0.000) 1.543 2.311 ( 1.438 -1.436 0.000) 2.032 2.311 ( 1.438 1.436 0.000) 2.032 2.530 ( 2.264 -8.289 0.000) 8.593 2.530 ( 2.264 8.289 0.000) 8.593 2.532 ( 1.775 -6.240 0.000) 6.488 2.532 ( 1.775 6.240 0.000) 6.488 3.222 ( -1.461 -3.132 0.000) 3.456 3.222 ( -1.461 3.132 0.000) 3.456 3.276 ( -0.271 -2.461 0.000) 2.476 3.276 ( -0.271 2.461 0.000) 2.476 3.570 ( -5.581 -1.637 0.000) 5.816 3.570 ( -5.581 1.637 0.000) 5.816 3.603 ( -3.671 -2.450 0.000) 4.414 3.603 ( -3.671 2.450 0.000) 4.414 3.778 ( 2.670 -1.942 0.000) 3.301 3.778 ( 2.670 1.942 0.000) 3.301 4.232 ( -1.578 -3.114 0.000) 3.491 4.232 ( -1.578 3.114 0.000) 3.491 4.473 ( -5.124 -2.123 0.000) 5.546 4.473 ( -5.124 2.123 0.000) 5.546 4.717 ( 3.066 -8.255 0.000) 8.805 4.717 ( 3.066 8.255 0.000) 8.805 5.550 ( -2.119 -7.595 0.000) 7.885 5.550 ( -2.119 7.595 0.000) 7.885 6.436 ( -1.009 -3.986 0.000) 4.112 6.436 ( -1.009 3.986 0.000) 4.112 11.778 ( -0.405 -3.894 0.000) 3.915 11.778 ( -0.405 3.894 0.000) 3.915 13.291 ( -0.545 -1.947 0.000) 2.022 13.291 ( -0.545 1.947 0.000) 2.022 13.447 ( 1.914 -3.079 0.000) 3.626 13.447 ( 1.914 3.079 0.000) 3.626 13.503 ( 0.014 -1.241 0.000) 1.241 13.503 ( 0.014 1.241 0.000) 1.241 13.820 ( 0.257 -1.475 0.000) 1.497 13.820 ( 0.257 1.475 0.000) 1.497 14.302 ( 0.726 -1.887 0.000) 2.021 14.302 ( 0.726 1.887 0.000) 2.021 15.225 ( 1.902 -1.657 0.000) 2.522 15.225 ( 1.902 1.657 0.000) 2.522 17.698 ( 0.023 -0.579 0.000) 0.580 17.698 ( 0.023 0.579 0.000) 0.580 17.791 ( -3.207 -0.830 0.000) 3.312 17.791 ( -3.207 0.830 0.000) 3.312 17.929 ( -1.829 -1.948 0.000) 2.672 17.929 ( -1.829 1.948 0.000) 2.672 23.642 ( -0.109 -2.788 0.000) 2.790 23.642 ( -0.109 2.788 0.000) 2.790 24.740 ( -5.901 -13.795 0.000) 15.004 24.740 ( -5.901 13.795 0.000) 15.004 25.988 ( 6.516 -2.274 0.000) 6.902 25.988 ( 6.516 2.274 0.000) 6.902 26.227 ( 10.427 -1.379 0.000) 10.518 26.227 ( 10.427 1.379 0.000) 10.518 26.786 ( 1.462 -2.623 0.000) 3.002 26.786 ( 1.462 2.623 0.000) 3.002 26.807 ( 0.170 -9.063 0.000) 9.064 26.807 ( 0.170 9.063 0.000) 9.064 27.657 ( -5.999 -9.306 0.000) 11.072 27.657 ( -5.999 9.306 0.000) 11.072 27.859 ( -2.499 -9.945 0.000) 10.255 27.859 ( -2.499 9.945 0.000) 10.255 35.004 ( -0.219 -0.980 0.000) 1.005 35.004 ( -0.219 0.980 0.000) 1.005 35.243 ( 0.405 -0.526 0.000) 0.664 35.243 ( 0.405 0.526 0.000) 0.664 89.022 ( -4.359 -6.627 0.000) 7.932 89.022 ( -4.359 6.627 0.000) 7.932 91.157 ( -30.942 -28.145 0.000) 41.828 91.157 ( -30.942 28.145 0.000) 41.828 ======================= Grid point 26 (15/72) ======================= q-point: ( 0.18 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.600 ( 4.896 -3.785 0.000) 6.188 0.600 ( 4.896 3.785 0.000) 6.188 0.675 ( 5.003 -9.799 0.000) 11.002 0.675 ( 5.003 9.799 0.000) 11.002 1.358 ( 0.617 -1.070 0.000) 1.235 1.358 ( 0.617 1.070 0.000) 1.235 1.407 ( 0.939 -1.064 0.000) 1.419 1.407 ( 0.939 1.064 0.000) 1.419 1.425 ( 11.770 -4.897 0.000) 12.748 1.425 ( 11.770 4.897 0.000) 12.748 1.668 ( -1.351 -3.284 0.000) 3.551 1.668 ( -1.351 3.284 0.000) 3.551 2.162 ( 1.035 -1.909 0.000) 2.171 2.162 ( 1.035 1.909 0.000) 2.171 2.322 ( -0.188 -1.721 0.000) 1.731 2.322 ( -0.188 1.721 0.000) 1.731 2.576 ( 2.531 -6.000 0.000) 6.512 2.576 ( 2.531 6.000 0.000) 6.512 2.585 ( 2.945 -8.957 0.000) 9.429 2.585 ( 2.945 8.957 0.000) 9.429 3.176 ( -3.372 -2.396 0.000) 4.137 3.176 ( -3.372 2.396 0.000) 4.137 3.275 ( 0.219 -4.359 0.000) 4.364 3.275 ( 0.219 4.359 0.000) 4.364 3.480 ( -2.981 -0.372 0.000) 3.004 3.480 ( -2.981 0.372 0.000) 3.004 3.506 ( -5.973 -2.772 0.000) 6.585 3.506 ( -5.973 2.772 0.000) 6.585 3.839 ( 3.588 -3.476 0.000) 4.995 3.839 ( 3.588 3.476 0.000) 4.995 4.196 ( -1.894 -4.258 0.000) 4.660 4.196 ( -1.894 4.258 0.000) 4.660 4.365 ( -5.604 -2.775 0.000) 6.253 4.365 ( -5.604 2.775 0.000) 6.253 4.758 ( 0.957 -8.350 0.000) 8.405 4.758 ( 0.957 8.350 0.000) 8.405 5.499 ( -2.916 -3.858 0.000) 4.835 5.499 ( -2.916 3.858 0.000) 4.835 6.419 ( -0.672 -4.022 0.000) 4.078 6.419 ( -0.672 4.022 0.000) 4.078 11.772 ( -0.221 -5.513 0.000) 5.517 11.772 ( -0.221 5.513 0.000) 5.517 13.276 ( -0.883 -2.064 0.000) 2.245 13.276 ( -0.883 2.064 0.000) 2.245 13.467 ( -0.068 -3.793 0.000) 3.793 13.467 ( -0.068 3.793 0.000) 3.793 13.504 ( 0.015 -1.309 0.000) 1.309 13.504 ( 0.015 1.309 0.000) 1.309 13.825 ( 0.118 -2.250 0.000) 2.253 13.825 ( 0.118 2.250 0.000) 2.253 14.330 ( 2.095 -2.687 0.000) 3.407 14.330 ( 2.095 2.687 0.000) 3.407 15.276 ( 3.158 -1.583 0.000) 3.533 15.276 ( 3.158 1.583 0.000) 3.533 17.699 ( 0.039 -0.585 0.000) 0.586 17.699 ( 0.039 0.585 0.000) 0.586 17.725 ( -3.266 -1.361 0.000) 3.538 17.725 ( -3.266 1.361 0.000) 3.538 17.875 ( -3.463 -2.578 0.000) 4.317 17.875 ( -3.463 2.578 0.000) 4.317 23.638 ( -0.270 -2.160 0.000) 2.176 23.638 ( -0.270 2.160 0.000) 2.176 24.595 ( -8.464 -14.639 0.000) 16.910 24.595 ( -8.464 14.639 0.000) 16.910 26.130 ( 7.848 -1.104 0.000) 7.925 26.130 ( 7.848 1.104 0.000) 7.925 26.454 ( 11.177 -3.134 0.000) 11.608 26.454 ( 11.177 3.134 0.000) 11.608 26.811 ( 0.167 -8.632 0.000) 8.633 26.811 ( 0.167 8.632 0.000) 8.633 26.827 ( 2.689 -3.589 0.000) 4.485 26.827 ( 2.689 3.589 0.000) 4.485 27.522 ( -7.042 -11.555 0.000) 13.532 27.522 ( -7.042 11.555 0.000) 13.532 27.793 ( -4.064 -9.258 0.000) 10.111 27.793 ( -4.064 9.258 0.000) 10.111 34.998 ( -0.393 -1.137 0.000) 1.203 34.998 ( -0.393 1.137 0.000) 1.203 35.255 ( 0.702 -0.884 0.000) 1.129 35.255 ( 0.702 0.884 0.000) 1.129 88.928 ( -4.627 -5.149 0.000) 6.922 88.928 ( -4.627 5.149 0.000) 6.922 90.552 ( -27.847 -36.710 0.000) 46.077 90.552 ( -27.847 36.710 0.000) 46.077 ======================= Grid point 28 (16/72) ======================= q-point: ( 0.27 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.689 ( 3.950 -1.925 0.000) 4.394 0.689 ( 3.950 1.925 0.000) 4.394 0.816 ( 8.695 -2.413 0.000) 9.024 0.816 ( 8.695 2.413 0.000) 9.024 1.367 ( 0.160 -0.754 0.000) 0.771 1.367 ( 0.160 0.754 0.000) 0.771 1.428 ( 1.380 -1.367 0.000) 1.943 1.428 ( 1.380 1.367 0.000) 1.943 1.616 ( 6.875 -2.832 0.000) 7.436 1.616 ( 6.875 2.832 0.000) 7.436 1.643 ( -1.234 -2.375 0.000) 2.676 1.643 ( -1.234 2.375 0.000) 2.676 2.180 ( 0.672 -2.219 0.000) 2.318 2.180 ( 0.672 2.219 0.000) 2.318 2.321 ( 0.456 -3.315 0.000) 3.347 2.321 ( 0.456 3.315 0.000) 3.347 2.623 ( 2.091 -5.013 0.000) 5.431 2.623 ( 2.091 5.013 0.000) 5.431 2.639 ( 2.748 -8.082 0.000) 8.536 2.639 ( 2.748 8.082 0.000) 8.536 3.093 ( -4.895 -1.388 0.000) 5.088 3.093 ( -4.895 1.388 0.000) 5.088 3.278 ( -0.263 -6.509 0.000) 6.514 3.278 ( -0.263 6.509 0.000) 6.514 3.385 ( -5.906 -3.668 0.000) 6.953 3.385 ( -5.906 3.668 0.000) 6.953 3.466 ( 1.594 -2.623 0.000) 3.069 3.466 ( 1.594 2.623 0.000) 3.069 3.905 ( 2.511 -4.812 0.000) 5.428 3.905 ( 2.511 4.812 0.000) 5.428 4.166 ( -1.057 -5.405 0.000) 5.507 4.166 ( -1.057 5.405 0.000) 5.507 4.268 ( -3.918 -2.150 0.000) 4.469 4.268 ( -3.918 2.150 0.000) 4.469 4.758 ( -0.728 -9.101 0.000) 9.130 4.758 ( -0.728 9.101 0.000) 9.130 5.441 ( -2.968 -1.781 0.000) 3.461 5.441 ( -2.968 1.781 0.000) 3.461 6.410 ( -0.288 -3.656 0.000) 3.667 6.410 ( -0.288 3.656 0.000) 3.667 11.770 ( 0.086 -5.377 0.000) 5.378 11.770 ( 0.086 5.377 0.000) 5.378 13.258 ( -0.923 -2.160 0.000) 2.349 13.258 ( -0.923 2.160 0.000) 2.349 13.451 ( -1.260 -3.637 0.000) 3.849 13.451 ( -1.260 3.637 0.000) 3.849 13.504 ( 0.005 -1.412 0.000) 1.412 13.504 ( 0.005 1.412 0.000) 1.412 13.823 ( -0.253 -2.503 0.000) 2.516 13.823 ( -0.253 2.503 0.000) 2.516 14.376 ( 2.469 -3.237 0.000) 4.071 14.376 ( 2.469 3.237 0.000) 4.071 15.342 ( 3.385 -1.444 0.000) 3.680 15.342 ( 3.385 1.444 0.000) 3.680 17.668 ( -2.480 -1.178 0.000) 2.745 17.668 ( -2.480 1.178 0.000) 2.745 17.700 ( 0.042 -0.556 0.000) 0.558 17.700 ( 0.042 0.556 0.000) 0.558 17.801 ( -3.924 -2.428 0.000) 4.614 17.801 ( -3.924 2.428 0.000) 4.614 23.632 ( -0.291 -1.280 0.000) 1.312 23.632 ( -0.291 1.280 0.000) 1.312 24.424 ( -8.677 -11.178 0.000) 14.151 24.424 ( -8.677 11.178 0.000) 14.151 26.285 ( 7.600 -1.221 0.000) 7.698 26.285 ( 7.600 1.221 0.000) 7.698 26.634 ( 7.247 -1.454 0.000) 7.391 26.634 ( 7.247 1.454 0.000) 7.391 26.813 ( -0.034 -7.886 0.000) 7.886 26.813 ( -0.034 7.886 0.000) 7.886 26.885 ( 2.956 -4.822 0.000) 5.656 26.885 ( 2.956 4.822 0.000) 5.656 27.400 ( -5.241 -9.235 0.000) 10.618 27.400 ( -5.241 9.235 0.000) 10.618 27.710 ( -4.176 -8.209 0.000) 9.210 27.710 ( -4.176 8.209 0.000) 9.210 34.989 ( -0.455 -1.325 0.000) 1.401 34.989 ( -0.455 1.325 0.000) 1.401 35.270 ( 0.786 -1.346 0.000) 1.558 35.270 ( 0.786 1.346 0.000) 1.558 88.857 ( -2.533 -3.939 0.000) 4.683 88.857 ( -2.533 3.939 0.000) 4.683 90.104 ( -18.217 -30.401 0.000) 35.441 90.104 ( -18.217 30.401 0.000) 35.441 ======================= Grid point 30 (17/72) ======================= q-point: ( 0.36 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.750 ( 2.292 -1.237 0.000) 2.604 0.750 ( 2.292 1.237 0.000) 2.604 0.985 ( 7.905 -2.184 0.000) 8.202 0.985 ( 7.905 2.184 0.000) 8.202 1.360 ( -0.788 -2.212 0.000) 2.348 1.360 ( -0.788 2.212 0.000) 2.348 1.465 ( 2.458 -2.279 0.000) 3.352 1.465 ( 2.458 2.279 0.000) 3.352 1.617 ( -1.609 -1.722 0.000) 2.356 1.617 ( -1.609 1.722 0.000) 2.356 1.685 ( 0.697 -6.635 0.000) 6.672 1.685 ( 0.697 6.635 0.000) 6.672 2.187 ( 0.102 -2.180 0.000) 2.183 2.187 ( 0.102 2.180 0.000) 2.183 2.340 ( 1.122 -3.055 0.000) 3.255 2.340 ( 1.122 3.055 0.000) 3.255 2.651 ( 0.779 -2.982 0.000) 3.082 2.651 ( 0.779 2.982 0.000) 3.082 2.703 ( 3.842 -6.600 0.000) 7.637 2.703 ( 3.842 6.600 0.000) 7.637 3.000 ( -4.154 -0.284 0.000) 4.164 3.000 ( -4.154 0.284 0.000) 4.164 3.263 ( -1.016 -7.095 0.000) 7.167 3.263 ( -1.016 7.095 0.000) 7.167 3.288 ( -3.871 -5.095 0.000) 6.399 3.288 ( -3.871 5.095 0.000) 6.399 3.529 ( 4.248 -3.235 0.000) 5.340 3.529 ( 4.248 3.235 0.000) 5.340 3.906 ( -2.651 -3.328 0.000) 4.255 3.906 ( -2.651 3.328 0.000) 4.255 4.154 ( -0.219 -6.043 0.000) 6.047 4.154 ( -0.219 6.043 0.000) 6.047 4.231 ( 0.129 -3.154 0.000) 3.156 4.231 ( 0.129 3.154 0.000) 3.156 4.743 ( -0.538 -8.969 0.000) 8.985 4.743 ( -0.538 8.969 0.000) 8.985 5.387 ( -2.508 -2.136 0.000) 3.294 5.387 ( -2.508 2.136 0.000) 3.294 6.406 ( -0.123 -3.687 0.000) 3.689 6.406 ( -0.123 3.687 0.000) 3.689 11.774 ( 0.222 -3.855 0.000) 3.861 11.774 ( 0.222 3.855 0.000) 3.861 13.242 ( -0.684 -2.197 0.000) 2.301 13.242 ( -0.684 2.197 0.000) 2.301 13.427 ( -1.090 -3.262 0.000) 3.440 13.427 ( -1.090 3.262 0.000) 3.440 13.504 ( -0.002 -1.524 0.000) 1.524 13.504 ( -0.002 1.524 0.000) 1.524 13.817 ( -0.333 -1.996 0.000) 2.023 13.817 ( -0.333 1.996 0.000) 2.023 14.419 ( 1.771 -3.334 0.000) 3.775 14.419 ( 1.771 3.334 0.000) 3.775 15.402 ( 2.555 -1.269 0.000) 2.853 15.402 ( 2.555 1.269 0.000) 2.853 17.629 ( -1.536 -0.767 0.000) 1.717 17.629 ( -1.536 0.767 0.000) 1.717 17.700 ( 0.032 -0.486 0.000) 0.487 17.700 ( 0.032 0.486 0.000) 0.487 17.731 ( -3.082 -1.722 0.000) 3.530 17.731 ( -3.082 1.722 0.000) 3.530 23.629 ( -0.070 -0.362 0.000) 0.369 23.629 ( -0.070 0.362 0.000) 0.369 24.270 ( -6.660 -7.737 0.000) 10.209 24.270 ( -6.660 7.737 0.000) 10.209 26.413 ( 5.198 -1.687 0.000) 5.465 26.413 ( 5.198 1.687 0.000) 5.465 26.749 ( 4.892 -1.585 0.000) 5.142 26.749 ( 4.892 1.585 0.000) 5.142 26.810 ( -0.223 -6.972 0.000) 6.976 26.810 ( -0.223 6.972 0.000) 6.976 26.927 ( 0.956 -5.533 0.000) 5.615 26.927 ( 0.956 5.533 0.000) 5.615 27.323 ( -2.618 -5.507 0.000) 6.098 27.323 ( -2.618 5.507 0.000) 6.098 27.638 ( -2.971 -7.050 0.000) 7.650 27.638 ( -2.971 7.050 0.000) 7.650 34.981 ( -0.363 -1.480 0.000) 1.524 34.981 ( -0.363 1.480 0.000) 1.524 35.284 ( 0.612 -1.763 0.000) 1.866 35.284 ( 0.612 1.763 0.000) 1.866 88.825 ( -0.929 -2.577 0.000) 2.739 88.825 ( -0.929 2.577 0.000) 2.739 89.827 ( -10.288 -22.688 0.000) 24.911 89.827 ( -10.288 22.688 0.000) 24.911 ======================= Grid point 32 (18/72) ======================= q-point: ( 0.45 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.779 ( 0.714 -0.576 0.000) 0.917 0.779 ( 0.714 0.576 0.000) 0.917 1.101 ( 3.346 -3.594 0.000) 4.911 1.101 ( 3.346 3.594 0.000) 4.911 1.345 ( -0.525 -2.912 0.000) 2.959 1.345 ( -0.525 2.912 0.000) 2.959 1.520 ( 2.893 -2.299 0.000) 3.695 1.520 ( 2.893 2.299 0.000) 3.695 1.577 ( -2.441 -2.364 0.000) 3.399 1.577 ( -2.441 2.364 0.000) 3.399 1.676 ( -0.780 -8.902 0.000) 8.936 1.676 ( -0.780 8.902 0.000) 8.936 2.187 ( -0.054 -2.013 0.000) 2.013 2.187 ( -0.054 2.013 0.000) 2.013 2.354 ( 0.331 -2.360 0.000) 2.383 2.354 ( 0.331 2.360 0.000) 2.383 2.656 ( -0.089 -0.980 0.000) 0.984 2.656 ( -0.089 0.980 0.000) 0.984 2.770 ( 2.262 -5.152 0.000) 5.627 2.770 ( 2.262 5.152 0.000) 5.627 2.944 ( -1.415 -0.960 0.000) 1.710 2.944 ( -1.415 0.960 0.000) 1.710 3.238 ( -1.277 -6.389 0.000) 6.516 3.238 ( -1.277 6.389 0.000) 6.516 3.246 ( -0.534 -6.692 0.000) 6.714 3.246 ( -0.534 6.692 0.000) 6.714 3.608 ( 3.074 -2.206 0.000) 3.784 3.608 ( 3.074 2.206 0.000) 3.784 3.834 ( -3.247 -2.373 0.000) 4.022 3.834 ( -3.247 2.373 0.000) 4.022 4.153 ( 0.026 -6.240 0.000) 6.240 4.153 ( 0.026 6.240 0.000) 6.240 4.245 ( 0.651 -7.185 0.000) 7.215 4.245 ( 0.651 7.185 0.000) 7.215 4.740 ( 0.065 -6.432 0.000) 6.432 4.740 ( 0.065 6.432 0.000) 6.432 5.350 ( -1.074 -2.471 0.000) 2.694 5.350 ( -1.074 2.471 0.000) 2.694 6.405 ( -0.037 -3.929 0.000) 3.930 6.405 ( -0.037 3.929 0.000) 3.930 11.777 ( 0.112 -1.398 0.000) 1.402 11.777 ( 0.112 1.398 0.000) 1.402 13.233 ( -0.251 -2.197 0.000) 2.212 13.233 ( -0.251 2.197 0.000) 2.212 13.412 ( -0.395 -2.956 0.000) 2.983 13.412 ( -0.395 2.956 0.000) 2.983 13.504 ( -0.002 -1.601 0.000) 1.601 13.504 ( -0.002 1.601 0.000) 1.601 13.812 ( -0.142 -1.220 0.000) 1.228 13.812 ( -0.142 1.220 0.000) 1.228 14.443 ( 0.624 -3.255 0.000) 3.314 14.443 ( 0.624 3.255 0.000) 3.314 15.437 ( 0.947 -1.140 0.000) 1.482 15.437 ( 0.947 1.140 0.000) 1.482 17.609 ( -0.506 -0.476 0.000) 0.695 17.609 ( -0.506 0.476 0.000) 0.695 17.688 ( -1.182 -0.650 0.000) 1.349 17.688 ( -1.182 0.650 0.000) 1.349 17.701 ( 0.012 -0.417 0.000) 0.417 17.701 ( 0.012 0.417 0.000) 0.417 23.629 ( 0.055 -0.320 0.000) 0.325 23.629 ( 0.055 0.320 0.000) 0.325 24.177 ( -2.554 -5.628 0.000) 6.181 24.177 ( -2.554 5.628 0.000) 6.181 26.481 ( 1.730 -1.857 0.000) 2.538 26.481 ( 1.730 1.857 0.000) 2.538 26.806 ( -0.136 -6.306 0.000) 6.308 26.806 ( -0.136 6.306 0.000) 6.308 26.830 ( 3.058 -1.967 0.000) 3.636 26.830 ( 3.058 1.967 0.000) 3.636 26.920 ( -1.214 -5.821 0.000) 5.946 26.920 ( -1.214 5.821 0.000) 5.946 27.293 ( -0.605 -2.943 0.000) 3.005 27.293 ( -0.605 2.943 0.000) 3.005 27.598 ( -1.051 -6.253 0.000) 6.341 27.598 ( -1.051 6.253 0.000) 6.341 34.976 ( -0.138 -1.565 0.000) 1.572 34.976 ( -0.138 1.565 0.000) 1.572 35.292 ( 0.231 -2.008 0.000) 2.021 35.292 ( 0.231 2.008 0.000) 2.021 88.815 ( -0.215 -1.026 0.000) 1.048 88.815 ( -0.215 1.026 0.000) 1.048 89.695 ( -3.335 -18.234 0.000) 18.536 89.695 ( -3.335 18.234 0.000) 18.536 ======================= Grid point 55 (19/72) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.233 ( 0.000 0.000 11.821) 11.821 0.237 ( 0.000 0.000 12.001) 12.001 0.615 ( 0.000 0.000 30.303) 30.303 0.871 ( 0.000 0.000 19.906) 19.906 1.047 ( 0.000 0.000 1.266) 1.266 1.292 ( 0.000 0.000 -6.262) 6.262 1.335 ( 0.000 0.000 -3.383) 3.383 1.449 ( 0.000 0.000 1.462) 1.462 1.497 ( 0.000 0.000 -7.356) 7.356 1.535 ( 0.000 0.000 -2.618) 2.618 1.551 ( 0.000 0.000 0.080) 0.080 2.171 ( 0.000 0.000 -1.516) 1.516 2.173 ( 0.000 0.000 -0.786) 0.786 2.232 ( 0.000 0.000 3.558) 3.558 2.279 ( 0.000 0.000 2.099) 2.099 2.327 ( 0.000 0.000 -0.560) 0.560 2.332 ( 0.000 0.000 -0.663) 0.663 2.339 ( 0.000 0.000 -0.320) 0.320 2.658 ( 0.000 0.000 0.790) 0.790 2.722 ( 0.000 0.000 2.945) 2.945 2.913 ( 0.000 0.000 -2.020) 2.020 3.116 ( 0.000 0.000 -0.943) 0.943 3.185 ( 0.000 0.000 -7.043) 7.043 3.325 ( 0.000 0.000 -1.297) 1.297 3.394 ( 0.000 0.000 -8.067) 8.067 3.471 ( 0.000 0.000 -3.398) 3.398 3.617 ( 0.000 0.000 -2.188) 2.188 3.693 ( 0.000 0.000 7.762) 7.762 3.700 ( 0.000 0.000 -4.190) 4.190 3.775 ( 0.000 0.000 4.057) 4.057 4.168 ( 0.000 0.000 -0.258) 0.258 4.303 ( 0.000 0.000 -1.511) 1.511 4.380 ( 0.000 0.000 3.534) 3.534 4.511 ( 0.000 0.000 6.391) 6.391 4.622 ( 0.000 0.000 3.110) 3.110 5.003 ( 0.000 0.000 -1.179) 1.179 5.348 ( 0.000 0.000 -3.140) 3.140 5.391 ( 0.000 0.000 4.960) 4.960 6.151 ( 0.000 0.000 -6.413) 6.413 6.448 ( 0.000 0.000 -5.011) 5.011 11.838 ( 0.000 0.000 8.468) 8.468 11.863 ( 0.000 0.000 7.194) 7.194 13.257 ( 0.000 0.000 -8.063) 8.063 13.298 ( 0.000 0.000 4.171) 4.171 13.434 ( 0.000 0.000 -6.218) 6.218 13.448 ( 0.000 0.000 2.919) 2.919 13.534 ( 0.000 0.000 0.405) 0.405 13.632 ( 0.000 0.000 -0.576) 0.576 13.790 ( 0.000 0.000 -0.785) 0.785 13.858 ( 0.000 0.000 0.399) 0.399 14.075 ( 0.000 0.000 -11.727) 11.727 14.206 ( 0.000 0.000 -7.892) 7.892 15.409 ( 0.000 0.000 21.775) 21.775 15.482 ( 0.000 0.000 20.751) 20.751 17.606 ( 0.000 0.000 -9.642) 9.642 17.820 ( 0.000 0.000 -0.151) 0.151 17.826 ( 0.000 0.000 -0.223) 0.223 17.828 ( 0.000 0.000 0.061) 0.061 17.987 ( 0.000 0.000 1.195) 1.195 18.099 ( 0.000 0.000 -12.105) 12.105 23.581 ( 0.000 0.000 2.167) 2.167 23.756 ( 0.000 0.000 3.095) 3.095 23.996 ( 0.000 0.000 -2.283) 2.283 24.777 ( 0.000 0.000 -7.218) 7.218 25.809 ( 0.000 0.000 0.508) 0.508 26.001 ( 0.000 0.000 0.350) 0.350 26.042 ( 0.000 0.000 -1.788) 1.788 26.121 ( 0.000 0.000 -0.882) 0.882 26.685 ( 0.000 0.000 -2.162) 2.162 26.840 ( 0.000 0.000 -0.403) 0.403 26.971 ( 0.000 0.000 -2.686) 2.686 27.087 ( 0.000 0.000 -12.920) 12.920 27.529 ( 0.000 0.000 11.255) 11.255 27.946 ( 0.000 0.000 9.813) 9.813 28.168 ( 0.000 0.000 4.224) 4.224 28.580 ( 0.000 0.000 -1.130) 1.130 35.018 ( 0.000 0.000 1.527) 1.527 35.047 ( 0.000 0.000 1.410) 1.410 35.225 ( 0.000 0.000 -0.316) 0.316 35.240 ( 0.000 0.000 -0.938) 0.938 88.705 ( 0.000 0.000 0.834) 0.834 88.855 ( 0.000 0.000 -0.844) 0.844 89.291 ( 0.000 0.000 1.756) 1.756 91.283 ( 0.000 0.000 -22.245) 22.245 ======================= Grid point 56 (20/72) ======================= q-point: ( 0.09 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.359 ( 10.824 0.000 7.021) 12.902 0.380 ( 11.620 0.000 7.973) 14.092 0.767 ( 13.837 0.000 20.360) 24.617 0.890 ( 1.691 0.000 19.839) 19.911 1.122 ( 7.303 0.000 0.202) 7.306 1.306 ( 1.362 0.000 -6.066) 6.217 1.341 ( 0.419 0.000 -3.099) 3.127 1.429 ( -9.586 0.000 -0.818) 9.621 1.431 ( -4.405 0.000 0.940) 4.504 1.445 ( -1.385 0.000 2.856) 3.174 1.540 ( 0.220 0.000 -2.497) 2.507 1.821 ( -10.368 0.000 5.794) 11.877 2.151 ( -2.120 0.000 -2.476) 3.259 2.183 ( 1.008 0.000 -2.044) 2.279 2.249 ( 2.234 0.000 1.661) 2.784 2.320 ( 0.916 0.000 1.329) 1.614 2.374 ( 3.042 0.000 0.367) 3.064 2.651 ( 0.424 0.000 -0.594) 0.730 2.746 ( 2.001 0.000 3.792) 4.288 2.882 ( 13.016 0.000 -17.078) 21.473 2.925 ( 1.260 0.000 -1.641) 2.069 3.114 ( -0.261 0.000 -1.115) 1.145 3.165 ( -1.682 0.000 -7.319) 7.510 3.318 ( -1.021 0.000 0.079) 1.024 3.388 ( -0.410 0.000 -9.394) 9.403 3.429 ( -3.046 0.000 -2.992) 4.269 3.592 ( -2.480 0.000 2.223) 3.330 3.691 ( -0.911 0.000 -2.593) 2.748 3.748 ( -2.436 0.000 3.395) 4.178 3.784 ( 6.463 0.000 1.522) 6.640 4.140 ( -2.836 0.000 0.065) 2.837 4.300 ( -0.237 0.000 -1.318) 1.339 4.352 ( -2.753 0.000 3.596) 4.529 4.465 ( -3.972 0.000 5.980) 7.179 4.645 ( 1.523 0.000 3.239) 3.579 5.150 ( 8.446 0.000 -11.477) 14.250 5.340 ( -0.847 0.000 -2.768) 2.894 5.382 ( -0.840 0.000 4.719) 4.793 6.165 ( 1.407 0.000 -6.430) 6.583 6.447 ( -0.187 0.000 -5.368) 5.371 11.801 ( -2.669 0.000 8.912) 9.303 11.938 ( 4.648 0.000 3.269) 5.682 13.232 ( -2.145 0.000 -7.174) 7.488 13.301 ( 0.065 0.000 3.158) 3.158 13.425 ( -0.552 0.000 -0.632) 0.839 13.454 ( 0.170 0.000 -2.423) 2.429 13.523 ( -1.507 0.000 1.109) 1.871 13.574 ( -2.638 0.000 3.799) 4.625 13.815 ( 1.115 0.000 -1.735) 2.062 13.860 ( 0.958 0.000 -0.388) 1.033 14.075 ( 0.084 0.000 -11.491) 11.492 14.224 ( 1.768 0.000 -8.297) 8.483 15.425 ( 1.590 0.000 21.465) 21.524 15.497 ( 1.530 0.000 20.459) 20.516 17.604 ( -0.243 0.000 -9.810) 9.813 17.779 ( -3.043 0.000 0.029) 3.043 17.782 ( -5.892 0.000 0.237) 5.897 17.826 ( -1.128 0.000 0.104) 1.133 17.858 ( -6.898 0.000 1.415) 7.041 18.028 ( -2.434 0.000 -0.433) 2.473 23.585 ( 0.483 0.000 2.147) 2.201 23.748 ( -0.829 0.000 3.182) 3.289 24.017 ( 1.720 0.000 -2.523) 3.054 24.903 ( 3.003 0.000 -16.280) 16.555 25.952 ( 12.401 0.000 -10.049) 15.961 26.057 ( 5.289 0.000 0.004) 5.289 26.081 ( 4.116 0.000 -1.492) 4.378 26.195 ( 7.072 0.000 -1.118) 7.160 26.690 ( 0.443 0.000 -2.299) 2.341 26.848 ( 0.653 0.000 -0.382) 0.756 26.990 ( 1.855 0.000 -2.868) 3.415 27.084 ( -0.376 0.000 -11.941) 11.947 27.498 ( -3.019 0.000 10.922) 11.331 27.717 ( -19.255 0.000 24.984) 31.543 28.133 ( -3.476 0.000 3.844) 5.183 28.275 ( -16.696 0.000 10.881) 19.929 35.005 ( -0.820 0.000 2.120) 2.274 35.047 ( -0.008 0.000 1.394) 1.394 35.224 ( -0.060 0.000 -0.349) 0.355 35.247 ( 0.670 0.000 -1.007) 1.210 88.711 ( 0.621 0.000 1.045) 1.216 88.873 ( 1.844 0.000 -0.952) 2.075 89.257 ( -3.284 0.000 1.876) 3.782 91.349 ( -3.288 0.000 -33.509) 33.670 ======================= Grid point 57 (21/72) ======================= q-point: ( 0.18 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.602 ( 13.372 0.000 2.970) 13.698 0.608 ( 10.640 0.000 10.042) 14.630 0.919 ( 2.024 0.000 20.176) 20.278 1.093 ( 16.792 0.000 6.006) 17.834 1.199 ( -10.468 0.000 -0.072) 10.468 1.286 ( 7.683 0.000 -2.183) 7.987 1.349 ( 1.910 0.000 -4.812) 5.178 1.357 ( 0.807 0.000 -2.003) 2.159 1.384 ( 0.199 0.000 3.543) 3.548 1.436 ( -0.013 0.000 1.484) 1.484 1.549 ( 1.061 0.000 -2.022) 2.284 1.722 ( -2.485 0.000 -1.159) 2.742 2.122 ( -0.588 0.000 -4.523) 4.561 2.206 ( 1.251 0.000 -3.411) 3.633 2.281 ( 0.665 0.000 1.476) 1.619 2.344 ( 1.410 0.000 -0.679) 1.565 2.415 ( 0.914 0.000 -0.634) 1.112 2.650 ( -0.250 0.000 0.168) 0.301 2.771 ( -0.119 0.000 4.112) 4.114 2.961 ( 2.306 0.000 -1.192) 2.596 3.004 ( 2.401 0.000 -10.560) 10.829 3.100 ( -1.257 0.000 -1.488) 1.948 3.137 ( -0.850 0.000 -7.669) 7.716 3.277 ( -3.080 0.000 0.636) 3.145 3.369 ( -3.552 0.000 -2.740) 4.486 3.387 ( 0.501 0.000 -9.498) 9.511 3.549 ( -0.840 0.000 4.559) 4.636 3.653 ( -3.082 0.000 4.065) 5.102 3.714 ( -0.243 0.000 -1.546) 1.565 3.901 ( 5.550 0.000 -0.330) 5.560 4.068 ( -3.930 0.000 0.898) 4.031 4.280 ( -4.487 0.000 3.732) 5.837 4.296 ( -0.218 0.000 -0.807) 0.836 4.373 ( -5.220 0.000 5.757) 7.771 4.662 ( 0.022 0.000 2.876) 2.876 5.236 ( 0.854 0.000 -9.856) 9.893 5.312 ( -2.087 0.000 -1.292) 2.454 5.364 ( -0.792 0.000 3.798) 3.880 6.199 ( 1.790 0.000 -6.529) 6.769 6.440 ( -0.397 0.000 -5.525) 5.539 11.755 ( -1.571 0.000 9.554) 9.683 12.000 ( 1.543 0.000 3.046) 3.415 13.185 ( -2.503 0.000 -7.015) 7.448 13.301 ( -0.011 0.000 2.728) 2.728 13.413 ( -0.757 0.000 2.888) 2.985 13.446 ( -0.961 0.000 -5.262) 5.349 13.487 ( -1.603 0.000 2.442) 2.921 13.554 ( -0.219 0.000 2.143) 2.154 13.831 ( 0.878 0.000 -1.363) 1.622 13.892 ( 1.874 0.000 -1.152) 2.200 14.080 ( 0.426 0.000 -11.348) 11.356 14.269 ( 2.676 0.000 -8.852) 9.247 15.468 ( 2.719 0.000 20.661) 20.839 15.538 ( 2.479 0.000 19.680) 19.836 17.597 ( -0.472 0.000 -10.225) 10.236 17.666 ( -4.213 0.000 -2.471) 4.884 17.714 ( -3.358 0.000 0.219) 3.366 17.785 ( -2.831 0.000 0.351) 2.852 17.788 ( -2.607 0.000 0.332) 2.628 17.976 ( -3.141 0.000 0.955) 3.283 23.598 ( 0.773 0.000 2.123) 2.260 23.724 ( -1.489 0.000 3.315) 3.635 24.045 ( 0.841 0.000 -2.782) 2.907 24.826 ( -8.771 0.000 -10.934) 14.017 26.174 ( 6.582 0.000 -1.607) 6.776 26.177 ( 9.425 0.000 -13.483) 16.450 26.213 ( 8.714 0.000 0.055) 8.714 26.376 ( 10.739 0.000 -1.886) 10.904 26.701 ( 0.678 0.000 -2.706) 2.789 26.852 ( -0.553 0.000 0.860) 1.022 27.038 ( 2.942 0.000 -3.389) 4.487 27.070 ( -0.946 0.000 -7.719) 7.776 27.417 ( -9.789 0.000 22.111) 24.181 27.418 ( -4.965 0.000 10.129) 11.281 28.006 ( -12.425 0.000 7.133) 14.327 28.041 ( -5.705 0.000 2.916) 6.407 34.991 ( -0.688 0.000 2.103) 2.213 35.046 ( -0.025 0.000 1.351) 1.352 35.223 ( -0.107 0.000 -0.439) 0.452 35.265 ( 1.127 0.000 -1.195) 1.643 88.729 ( 1.242 0.000 1.497) 1.945 88.922 ( 3.003 0.000 -1.236) 3.248 89.173 ( -4.958 0.000 2.053) 5.366 91.091 ( -20.231 0.000 -25.540) 32.582 ======================= Grid point 58 (22/72) ======================= q-point: ( 0.27 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.780 ( 6.900 0.000 12.962) 14.684 0.859 ( 12.286 0.000 0.931) 12.321 0.961 ( 2.231 0.000 20.180) 20.303 1.048 ( -4.557 0.000 -0.008) 4.557 1.325 ( 5.259 0.000 -1.359) 5.432 1.344 ( 0.563 0.000 0.537) 0.778 1.353 ( -0.497 0.000 2.037) 2.097 1.400 ( 2.413 0.000 -4.163) 4.812 1.452 ( 1.655 0.000 -0.941) 1.904 1.480 ( 5.097 0.000 -3.042) 5.936 1.613 ( 7.193 0.000 -0.334) 7.200 1.689 ( -0.860 0.000 -0.171) 0.877 2.127 ( 0.961 0.000 -4.822) 4.917 2.227 ( 0.791 0.000 -4.795) 4.860 2.276 ( -0.995 0.000 1.034) 1.435 2.379 ( 2.406 0.000 -2.795) 3.687 2.409 ( -1.358 0.000 0.507) 1.450 2.658 ( 1.420 0.000 1.427) 2.013 2.737 ( -3.098 0.000 2.402) 3.921 3.005 ( 1.781 0.000 -1.685) 2.452 3.031 ( 0.942 0.000 -5.974) 6.048 3.061 ( -2.665 0.000 -1.666) 3.143 3.108 ( -3.529 0.000 -4.812) 5.968 3.234 ( 0.328 0.000 -3.044) 3.061 3.280 ( -5.215 0.000 -1.109) 5.331 3.411 ( 1.970 0.000 -7.022) 7.293 3.572 ( 2.548 0.000 3.727) 4.515 3.595 ( -2.397 0.000 4.905) 5.459 3.727 ( 1.006 0.000 -2.073) 2.305 3.951 ( -2.246 0.000 -2.009) 3.013 4.060 ( 4.325 0.000 1.286) 4.512 4.194 ( -2.881 0.000 4.051) 4.971 4.268 ( -5.098 0.000 6.086) 7.940 4.293 ( -0.381 0.000 -0.691) 0.789 4.645 ( -1.633 0.000 2.531) 3.012 5.207 ( -3.484 0.000 -6.684) 7.537 5.262 ( -2.808 0.000 -0.129) 2.811 5.353 ( -0.364 0.000 3.645) 3.664 6.225 ( 0.709 0.000 -6.518) 6.557 6.435 ( -0.011 0.000 -5.496) 5.496 11.747 ( 0.779 0.000 9.424) 9.456 12.004 ( -0.930 0.000 4.275) 4.375 13.138 ( -2.162 0.000 -7.192) 7.510 13.303 ( 0.257 0.000 2.572) 2.584 13.391 ( -1.587 0.000 2.791) 3.211 13.425 ( -0.944 0.000 -4.121) 4.227 13.464 ( -0.807 0.000 1.723) 1.903 13.553 ( -0.009 0.000 1.565) 1.565 13.850 ( 0.990 0.000 -0.817) 1.283 13.926 ( 1.579 0.000 -1.395) 2.107 14.091 ( 0.672 0.000 -11.628) 11.648 14.321 ( 2.462 0.000 -9.077) 9.405 15.526 ( 3.043 0.000 19.682) 19.916 15.588 ( 2.568 0.000 18.661) 18.837 17.586 ( -0.719 0.000 -10.649) 10.673 17.609 ( -1.995 0.000 -5.752) 6.088 17.655 ( -2.590 0.000 0.306) 2.608 17.723 ( -3.298 0.000 0.580) 3.348 17.743 ( -1.896 0.000 0.117) 1.900 17.906 ( -3.875 0.000 1.490) 4.152 23.615 ( 0.939 0.000 2.064) 2.268 23.693 ( -1.667 0.000 3.308) 3.705 24.043 ( -0.970 0.000 -2.617) 2.791 24.621 ( -11.261 0.000 -7.153) 13.341 26.312 ( 7.190 0.000 -1.759) 7.402 26.326 ( 6.121 0.000 -10.384) 12.054 26.386 ( 8.328 0.000 0.351) 8.335 26.582 ( 9.695 0.000 -1.514) 9.812 26.714 ( 0.630 0.000 -3.391) 3.449 26.825 ( -1.767 0.000 3.814) 4.203 27.059 ( -0.037 0.000 -3.464) 3.464 27.097 ( 2.940 0.000 -4.161) 5.095 27.305 ( -3.072 0.000 8.349) 8.896 27.316 ( -5.153 0.000 9.338) 10.666 27.778 ( -10.591 0.000 5.810) 12.080 27.923 ( -5.974 0.000 1.930) 6.278 34.978 ( -0.614 0.000 2.114) 2.202 35.046 ( -0.043 0.000 1.294) 1.295 35.220 ( -0.125 0.000 -0.558) 0.572 35.289 ( 1.228 0.000 -1.443) 1.895 88.759 ( 1.809 0.000 1.842) 2.582 88.984 ( 3.145 0.000 -1.596) 3.527 89.074 ( -4.988 0.000 2.081) 5.404 90.659 ( -22.107 0.000 -17.194) 28.006 ======================= Grid point 59 (23/72) ======================= q-point: ( 0.36 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.884 ( 3.974 0.000 15.019) 15.536 0.983 ( -0.267 0.000 0.101) 0.286 0.998 ( 1.321 0.000 19.832) 19.876 1.089 ( 8.199 0.000 -0.584) 8.220 1.342 ( -0.515 0.000 3.953) 3.987 1.350 ( 0.651 0.000 -0.505) 0.823 1.369 ( 0.244 0.000 -1.150) 1.175 1.440 ( 1.648 0.000 -2.340) 2.862 1.492 ( 2.137 0.000 -2.288) 3.131 1.504 ( -0.812 0.000 -4.607) 4.678 1.648 ( -1.898 0.000 0.828) 2.071 1.809 ( 8.405 0.000 -1.236) 8.496 2.153 ( 1.472 0.000 -3.706) 3.988 2.238 ( 0.382 0.000 -5.575) 5.588 2.250 ( -1.425 0.000 0.886) 1.678 2.375 ( -1.737 0.000 2.496) 3.041 2.437 ( 3.215 0.000 -2.895) 4.326 2.666 ( -3.744 0.000 1.234) 3.942 2.706 ( 3.139 0.000 0.949) 3.279 3.005 ( -2.747 0.000 -1.448) 3.105 3.011 ( -5.109 0.000 -1.969) 5.475 3.025 ( 0.385 0.000 -2.426) 2.457 3.048 ( 0.683 0.000 -2.979) 3.057 3.184 ( -4.214 0.000 0.543) 4.249 3.279 ( 2.864 0.000 -7.679) 8.196 3.472 ( 4.459 0.000 -3.739) 5.819 3.564 ( -0.758 0.000 3.303) 3.389 3.624 ( 2.511 0.000 2.259) 3.378 3.737 ( -0.397 0.000 -1.864) 1.906 3.901 ( -2.007 0.000 -1.440) 2.470 4.039 ( -4.714 0.000 1.808) 5.049 4.177 ( -3.867 0.000 6.767) 7.794 4.284 ( -0.615 0.000 -1.275) 1.415 4.295 ( 10.632 0.000 1.314) 10.713 4.607 ( -2.061 0.000 2.692) 3.390 5.107 ( -6.572 0.000 -4.795) 8.135 5.210 ( -2.290 0.000 0.143) 2.294 5.349 ( -0.133 0.000 4.410) 4.412 6.227 ( -0.365 0.000 -6.559) 6.569 6.440 ( 0.406 0.000 -5.364) 5.379 11.782 ( 2.632 0.000 8.581) 8.975 11.970 ( -2.388 0.000 5.577) 6.067 13.103 ( -1.418 0.000 -7.526) 7.658 13.310 ( 0.388 0.000 2.083) 2.118 13.357 ( -1.617 0.000 0.973) 1.887 13.411 ( -0.544 0.000 -0.698) 0.885 13.452 ( -0.389 0.000 1.255) 1.314 13.553 ( 0.016 0.000 1.297) 1.297 13.866 ( 0.611 0.000 0.054) 0.613 13.953 ( 1.102 0.000 -1.811) 2.120 14.105 ( 0.630 0.000 -12.079) 12.095 14.361 ( 1.551 0.000 -9.091) 9.222 15.581 ( 2.412 0.000 18.898) 19.051 15.633 ( 1.855 0.000 17.691) 17.788 17.568 ( -1.075 0.000 -10.280) 10.336 17.582 ( -0.865 0.000 -7.727) 7.775 17.615 ( -1.470 0.000 0.309) 1.502 17.664 ( -2.597 0.000 0.693) 2.687 17.717 ( -0.633 0.000 -0.121) 0.645 17.832 ( -3.450 0.000 1.668) 3.832 23.635 ( 1.112 0.000 1.915) 2.214 23.663 ( -1.225 0.000 3.151) 3.381 24.015 ( -1.634 0.000 -2.205) 2.745 24.414 ( -9.249 0.000 -5.009) 10.518 26.422 ( 3.744 0.000 -7.753) 8.610 26.441 ( 5.643 0.000 -1.835) 5.934 26.521 ( 5.170 0.000 0.824) 5.235 26.711 ( 1.967 0.000 0.277) 1.987 26.725 ( 0.433 0.000 -4.313) 4.335 26.835 ( 4.477 0.000 3.291) 5.557 27.063 ( 0.150 0.000 -0.493) 0.516 27.147 ( 2.016 0.000 -4.847) 5.250 27.228 ( -3.597 0.000 8.768) 9.477 27.256 ( -2.486 0.000 -0.312) 2.506 27.607 ( -6.588 0.000 5.451) 8.550 27.820 ( -4.350 0.000 1.309) 4.542 34.968 ( -0.440 0.000 2.184) 2.228 35.045 ( -0.045 0.000 1.238) 1.239 35.218 ( -0.101 0.000 -0.670) 0.677 35.311 ( 0.940 0.000 -1.670) 1.916 88.799 ( 2.287 0.000 1.906) 2.977 88.983 ( -4.235 0.000 2.023) 4.693 89.039 ( 2.358 0.000 -1.925) 3.043 90.280 ( -15.705 0.000 -12.055) 19.798 ======================= Grid point 60 (24/72) ======================= q-point: ( 0.45 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.940 ( 1.714 0.000 16.116) 16.207 0.978 ( -0.083 0.000 -0.131) 0.155 1.009 ( -0.029 0.000 19.768) 19.768 1.203 ( 2.967 0.000 -1.705) 3.422 1.336 ( -0.052 0.000 4.277) 4.277 1.354 ( -0.281 0.000 -1.372) 1.400 1.381 ( 1.191 0.000 -1.386) 1.827 1.463 ( 0.577 0.000 -0.790) 0.979 1.478 ( -1.408 0.000 -3.118) 3.421 1.525 ( 0.996 0.000 -2.526) 2.715 1.613 ( -1.172 0.000 0.705) 1.368 1.919 ( 2.801 0.000 -2.036) 3.462 2.176 ( 0.749 0.000 -2.306) 2.424 2.229 ( -0.578 0.000 1.468) 1.578 2.242 ( 0.089 0.000 -5.810) 5.811 2.350 ( -0.711 0.000 3.235) 3.312 2.486 ( 1.414 0.000 -1.968) 2.423 2.608 ( -1.744 0.000 0.978) 1.999 2.760 ( 1.828 0.000 -0.612) 1.927 2.936 ( -2.148 0.000 -1.556) 2.653 2.966 ( -1.021 0.000 -1.434) 1.760 3.028 ( 0.008 0.000 -2.370) 2.370 3.055 ( 0.072 0.000 -0.845) 0.848 3.125 ( -1.626 0.000 1.786) 2.415 3.317 ( 0.954 0.000 -9.536) 9.584 3.541 ( 0.564 0.000 -0.425) 0.706 3.598 ( 5.399 0.000 -0.231) 5.404 3.665 ( 1.376 0.000 0.680) 1.535 3.697 ( -3.788 0.000 -1.316) 4.010 3.877 ( -0.520 0.000 -1.472) 1.561 3.959 ( -2.666 0.000 2.182) 3.445 4.125 ( -1.378 0.000 7.611) 7.735 4.271 ( -0.465 0.000 -2.421) 2.465 4.496 ( 7.709 0.000 0.215) 7.712 4.575 ( -0.910 0.000 3.178) 3.306 4.973 ( -5.680 0.000 -4.015) 6.956 5.178 ( -0.852 0.000 0.071) 0.855 5.347 ( -0.037 0.000 5.082) 5.082 6.218 ( -0.313 0.000 -6.622) 6.629 6.447 ( 0.229 0.000 -5.250) 5.255 11.841 ( 3.083 0.000 7.038) 7.683 11.916 ( -2.893 0.000 7.193) 7.753 13.084 ( -0.486 0.000 -7.782) 7.797 13.316 ( 0.181 0.000 -0.654) 0.678 13.334 ( -0.632 0.000 3.038) 3.103 13.404 ( -0.207 0.000 0.734) 0.763 13.448 ( -0.119 0.000 1.099) 1.106 13.553 ( 0.009 0.000 1.163) 1.163 13.874 ( 0.185 0.000 0.650) 0.676 13.968 ( 0.405 0.000 -2.101) 2.140 14.114 ( 0.262 0.000 -12.395) 12.397 14.381 ( 0.506 0.000 -9.056) 9.070 15.615 ( 0.932 0.000 18.531) 18.554 15.658 ( 0.657 0.000 17.056) 17.069 17.551 ( -0.517 0.000 -9.993) 10.007 17.571 ( -0.264 0.000 -8.388) 8.392 17.597 ( -0.406 0.000 0.341) 0.530 17.627 ( -1.035 0.000 0.670) 1.233 17.716 ( 0.255 0.000 -0.179) 0.311 17.779 ( -1.682 0.000 1.447) 2.218 23.647 ( -0.431 0.000 2.994) 3.024 23.654 ( 0.640 0.000 1.755) 1.868 23.990 ( -0.769 0.000 -1.888) 2.038 24.282 ( -3.712 0.000 -3.906) 5.389 26.472 ( 1.282 0.000 -6.237) 6.367 26.521 ( 2.297 0.000 -1.931) 3.001 26.584 ( 1.394 0.000 1.227) 1.857 26.712 ( -0.398 0.000 1.830) 1.873 26.731 ( 0.204 0.000 -5.022) 5.026 26.944 ( 4.695 0.000 -1.425) 4.907 27.054 ( -1.131 0.000 7.499) 7.584 27.172 ( 0.364 0.000 0.227) 0.429 27.182 ( -0.885 0.000 3.044) 3.170 27.207 ( -1.907 0.000 -7.504) 7.743 27.525 ( -1.928 0.000 5.348) 5.685 27.761 ( -1.559 0.000 1.109) 1.914 34.962 ( -0.160 0.000 2.238) 2.244 35.044 ( -0.019 0.000 1.203) 1.203 35.217 ( -0.039 0.000 -0.737) 0.738 35.324 ( 0.351 0.000 -1.804) 1.838 88.848 ( 2.743 0.000 1.680) 3.217 88.909 ( -3.380 0.000 2.134) 3.997 89.071 ( 0.884 0.000 -2.117) 2.294 90.069 ( -5.595 0.000 -9.671) 11.173 ======================= Grid point 66 (25/72) ======================= q-point: ( 0.00 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.413 ( 0.000 12.209 7.103) 14.125 0.545 ( 0.000 16.503 6.801) 17.850 0.677 ( 0.000 5.610 24.875) 25.500 0.840 ( 0.000 -2.775 20.609) 20.795 0.988 ( 0.000 -3.748 1.833) 4.172 1.299 ( 0.000 -0.075 -5.518) 5.518 1.337 ( 0.000 0.106 -3.538) 3.540 1.412 ( 0.000 -3.359 -0.461) 3.390 1.431 ( 0.000 -3.561 -0.041) 3.561 1.446 ( 0.000 -7.746 2.107) 8.027 1.590 ( 0.000 4.045 -1.839) 4.444 1.858 ( 0.000 -11.241 7.921) 13.751 2.135 ( 0.000 -2.000 -0.141) 2.005 2.153 ( 0.000 -1.435 -1.482) 2.063 2.292 ( 0.000 0.733 4.002) 4.069 2.326 ( 0.000 -0.479 0.323) 0.578 2.386 ( 0.000 4.357 -0.589) 4.397 2.400 ( 0.000 6.113 2.103) 6.465 2.617 ( 0.000 -3.455 0.589) 3.505 2.672 ( 0.000 -4.235 3.427) 5.448 3.146 ( 0.000 2.335 -1.679) 2.876 3.201 ( 0.000 3.128 -7.565) 8.187 3.204 ( 0.000 1.683 -6.192) 6.417 3.303 ( 0.000 -1.914 -2.125) 2.860 3.479 ( 0.000 4.275 -8.992) 9.956 3.547 ( 0.000 5.575 -10.084) 11.523 3.600 ( 0.000 -1.348 -3.565) 3.811 3.674 ( 0.000 -2.296 -4.245) 4.826 3.717 ( 0.000 1.885 6.630) 6.893 3.775 ( 0.000 -0.141 3.738) 3.740 4.193 ( 0.000 2.025 -0.246) 2.040 4.287 ( 0.000 -1.397 -1.179) 1.828 4.448 ( 0.000 5.567 2.952) 6.301 4.574 ( 0.000 4.443 5.663) 7.198 4.612 ( 0.000 -1.123 2.939) 3.146 4.918 ( 0.000 -7.375 1.346) 7.497 5.419 ( 0.000 2.855 1.921) 3.441 5.546 ( 0.000 5.275 -14.585) 15.510 6.217 ( 0.000 6.611 -8.086) 10.444 6.433 ( 0.000 -1.575 -5.829) 6.038 11.830 ( 0.000 0.087 7.717) 7.717 11.859 ( 0.000 -0.408 6.931) 6.943 13.274 ( 0.000 1.500 -8.117) 8.254 13.317 ( 0.000 1.668 4.739) 5.024 13.396 ( 0.000 -2.960 -7.270) 7.849 13.440 ( 0.000 -1.572 3.687) 4.008 13.530 ( 0.000 -0.337 0.545) 0.641 13.548 ( 0.000 -3.631 3.823) 5.272 13.798 ( 0.000 0.781 -0.182) 0.802 13.843 ( 0.000 -0.899 0.226) 0.927 14.112 ( 0.000 2.830 -10.973) 11.333 14.209 ( 0.000 -0.585 -8.595) 8.615 15.419 ( 0.000 0.847 21.582) 21.599 15.471 ( 0.000 -0.994 20.884) 20.908 17.603 ( 0.000 -0.209 -9.217) 9.219 17.692 ( 0.000 -6.783 -1.647) 6.981 17.831 ( 0.000 0.278 0.024) 0.279 17.836 ( 0.000 0.135 -0.442) 0.462 17.985 ( 0.000 -0.189 1.340) 1.354 18.003 ( 0.000 -2.543 0.268) 2.557 23.607 ( 0.000 2.283 2.362) 3.285 23.731 ( 0.000 -2.179 3.018) 3.723 24.352 ( 0.000 18.767 -19.466) 27.039 24.744 ( 0.000 -3.063 -8.663) 9.189 25.836 ( 0.000 2.399 0.392) 2.431 25.972 ( 0.000 -2.505 -0.136) 2.508 26.062 ( 0.000 1.638 -1.727) 2.380 26.121 ( 0.000 -0.280 -1.187) 1.219 26.692 ( 0.000 0.607 -2.374) 2.450 26.784 ( 0.000 -4.425 0.825) 4.502 26.924 ( 0.000 -2.308 2.890) 3.698 27.003 ( 0.000 -5.560 -5.387) 7.742 27.633 ( 0.000 7.331 6.107) 9.541 27.958 ( 0.000 1.446 10.841) 10.937 28.016 ( 0.000 -16.133 14.676) 21.809 28.178 ( 0.000 -9.792 13.784) 16.908 35.013 ( 0.000 0.102 2.002) 2.005 35.040 ( 0.000 -0.610 1.479) 1.600 35.228 ( 0.000 0.218 -0.416) 0.470 35.238 ( 0.000 -0.175 -0.854) 0.871 88.889 ( 0.000 6.129 -2.885) 6.774 89.222 ( 0.000 -5.984 1.048) 6.075 90.149 ( 0.000 64.191 -68.132) 93.608 91.225 ( 0.000 -5.741 -26.944) 27.549 ======================= Grid point 67 (26/72) ======================= q-point: ( 0.09 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.357 ( 1.224 10.420 6.727) 12.463 0.629 ( 5.640 9.853 13.345) 17.521 0.813 ( 8.270 0.333 12.248) 14.782 0.868 ( 4.109 -1.207 18.725) 19.209 1.052 ( 6.532 -2.102 2.030) 7.155 1.308 ( 0.827 -0.724 -5.353) 5.464 1.346 ( 0.963 0.345 -3.364) 3.516 1.386 ( -1.696 -2.830 -0.841) 3.405 1.403 ( -2.737 -1.997 2.734) 4.354 1.432 ( 0.076 -1.717 1.572) 2.329 1.584 ( -0.504 3.696 -1.931) 4.200 1.778 ( -4.849 -3.615 3.768) 7.126 2.101 ( -1.800 -2.171 -3.354) 4.382 2.158 ( 0.526 -2.210 -2.239) 3.190 2.297 ( 2.626 2.866 0.896) 3.989 2.364 ( -1.020 2.824 -0.914) 3.138 2.391 ( 1.024 0.172 0.625) 1.212 2.495 ( 6.349 -2.461 4.508) 8.166 2.668 ( 3.916 -5.943 -1.340) 7.242 2.704 ( 3.217 -4.054 3.634) 6.324 3.131 ( -1.497 1.730 -2.749) 3.576 3.176 ( -1.327 4.282 -4.631) 6.445 3.204 ( -0.914 1.011 -7.244) 7.371 3.307 ( 0.365 -1.445 -1.945) 2.450 3.428 ( -4.388 3.731 -8.610) 10.359 3.475 ( -3.984 2.669 -4.868) 6.833 3.592 ( -2.359 0.023 -0.942) 2.540 3.663 ( -1.417 -2.456 -2.125) 3.543 3.744 ( 0.202 0.883 2.800) 2.943 3.798 ( 3.952 0.249 1.971) 4.423 4.169 ( -2.373 2.370 0.026) 3.354 4.279 ( -0.767 -1.684 -1.051) 2.128 4.412 ( -3.346 4.833 3.496) 6.840 4.503 ( -4.600 2.203 5.090) 7.206 4.661 ( 2.264 1.637 3.315) 4.335 4.968 ( 3.555 -10.427 -0.120) 11.017 5.411 ( -0.742 3.075 0.601) 3.220 5.515 ( -2.747 4.590 -10.237) 11.551 6.226 ( 0.828 5.671 -7.547) 9.476 6.430 ( -0.384 -1.768 -5.925) 6.195 11.800 ( -1.741 0.748 8.631) 8.837 11.906 ( 2.762 -2.515 5.059) 6.289 13.266 ( -0.952 2.789 -7.420) 7.984 13.313 ( -0.215 1.100 3.606) 3.776 13.397 ( -0.100 -2.109 -1.529) 2.607 13.442 ( 0.023 -2.015 -2.124) 2.927 13.519 ( -0.802 -0.123 1.555) 1.754 13.554 ( 0.131 -1.524 2.325) 2.783 13.801 ( 0.251 0.086 -0.334) 0.427 13.850 ( 0.823 -0.906 -0.143) 1.232 14.113 ( 0.278 2.898 -10.772) 11.159 14.217 ( 1.060 -0.938 -8.715) 8.830 15.435 ( 1.604 0.857 21.278) 21.356 15.486 ( 1.540 -0.973 20.585) 20.665 17.600 ( -0.216 -0.200 -9.364) 9.369 17.671 ( -1.969 -5.137 -2.548) 6.063 17.792 ( -3.794 0.497 0.155) 3.830 17.811 ( -2.002 -0.198 0.238) 2.026 17.919 ( -4.079 2.300 1.374) 4.880 18.000 ( -1.370 -1.822 0.762) 2.403 23.610 ( 0.316 2.144 2.351) 3.198 23.726 ( -0.537 -1.994 3.072) 3.701 24.267 ( -4.473 17.064 -9.361) 19.970 24.821 ( 1.271 -7.246 -14.176) 15.971 25.941 ( 8.781 0.015 -4.273) 9.765 26.031 ( 5.591 -2.516 -0.516) 6.153 26.122 ( 6.266 3.133 -3.827) 7.982 26.201 ( 7.707 0.106 -1.817) 7.919 26.697 ( 0.516 0.664 -2.527) 2.663 26.789 ( 0.497 -4.387 1.016) 4.530 26.942 ( 1.736 -2.442 2.342) 3.803 27.009 ( 0.603 -5.265 -4.914) 7.227 27.586 ( -5.222 6.299 7.829) 11.324 27.749 ( -13.099 2.363 18.314) 22.640 28.023 ( -3.076 -9.171 8.375) 12.795 28.116 ( -5.627 -6.440 9.046) 12.449 35.008 ( -0.447 0.355 1.997) 2.077 35.039 ( -0.079 -0.666 1.474) 1.619 35.228 ( 0.071 0.326 -0.459) 0.567 35.244 ( 0.580 -0.255 -0.920) 1.117 88.863 ( -2.393 5.902 -2.087) 6.702 89.157 ( -5.963 -3.830 1.402) 7.225 89.794 ( -21.801 56.775 -30.316) 67.954 91.207 ( -8.186 -13.104 -32.508) 35.993 ======================= Grid point 68 (27/72) ======================= q-point: ( 0.18 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.513 ( 12.344 0.958 2.374) 12.607 0.752 ( 6.671 5.557 14.005) 16.478 0.882 ( 1.875 -5.323 15.607) 16.596 0.951 ( 0.828 -8.014 6.690) 10.472 1.243 ( 11.526 4.977 -0.583) 12.568 1.337 ( 1.764 0.280 -3.420) 3.858 1.368 ( 0.843 0.452 -1.949) 2.171 1.381 ( 0.899 1.559 0.221) 1.813 1.405 ( 3.984 1.548 -0.511) 4.305 1.442 ( 1.423 1.179 1.738) 2.537 1.577 ( 0.202 2.578 -1.919) 3.220 1.711 ( -2.498 -1.321 -0.425) 2.858 2.083 ( 0.055 -2.163 -5.433) 5.848 2.171 ( 0.664 -3.135 -3.869) 5.023 2.312 ( -1.012 3.349 0.893) 3.611 2.362 ( 0.548 -1.664 -2.492) 3.046 2.421 ( 1.897 1.890 -0.790) 2.792 2.578 ( 2.671 -1.763 4.146) 5.237 2.723 ( 1.584 -5.463 1.980) 6.023 2.782 ( 3.988 -6.028 0.442) 7.242 3.095 ( -2.011 1.073 -3.525) 4.197 3.150 ( -1.432 4.810 -3.183) 5.943 3.172 ( -2.345 -0.126 -5.685) 6.151 3.312 ( -0.459 2.024 -0.390) 2.111 3.350 ( -2.521 -0.605 -8.480) 8.867 3.405 ( -3.525 0.933 -3.888) 5.330 3.538 ( -2.095 -0.563 2.117) 3.031 3.614 ( -3.313 -3.046 2.200) 5.009 3.752 ( 1.300 3.282 -0.127) 3.532 3.892 ( 5.093 -1.275 0.336) 5.261 4.108 ( -3.466 3.279 0.396) 4.788 4.256 ( -1.718 -1.937 -0.636) 2.666 4.335 ( -4.015 3.290 4.165) 6.655 4.408 ( -5.030 2.213 5.033) 7.452 4.684 ( 0.074 2.219 2.833) 3.599 5.017 ( 1.181 -12.074 -0.436) 12.140 5.390 ( -1.500 3.307 -1.439) 3.906 5.455 ( -3.037 3.487 -4.253) 6.283 6.246 ( 1.074 4.136 -6.922) 8.135 6.420 ( -0.511 -1.967 -5.914) 6.253 11.773 ( -0.847 1.900 9.065) 9.301 11.944 ( 1.026 -4.365 4.783) 6.556 13.234 ( -2.230 3.792 -5.665) 7.172 13.313 ( 0.114 1.018 1.527) 1.839 13.387 ( -0.928 -1.781 3.191) 3.770 13.436 ( -0.511 -1.575 -7.064) 7.255 13.503 ( -0.742 1.200 1.885) 2.354 13.552 ( -0.226 -0.455 1.680) 1.755 13.808 ( 0.405 -0.740 -0.473) 0.967 13.872 ( 1.182 -1.725 -0.560) 2.165 14.126 ( 1.079 3.430 -10.760) 11.345 14.253 ( 2.475 -1.518 -9.252) 9.697 15.478 ( 2.706 0.855 20.493) 20.689 15.527 ( 2.531 -0.911 19.804) 19.986 17.594 ( -0.434 -0.180 -9.758) 9.770 17.629 ( -1.995 -2.276 -4.881) 5.744 17.718 ( -3.476 0.665 0.369) 3.558 17.762 ( -2.822 -0.899 0.494) 3.003 17.844 ( -3.618 2.947 0.899) 4.752 17.955 ( -3.091 -1.772 1.131) 3.738 23.618 ( 0.471 1.733 2.329) 2.941 23.710 ( -1.098 -1.459 3.162) 3.651 24.203 ( -2.736 12.698 -5.184) 13.986 24.741 ( -8.085 -7.692 -10.273) 15.168 26.108 ( 8.039 -1.625 -4.288) 9.255 26.170 ( 8.245 -2.970 -0.322) 8.769 26.281 ( 8.755 4.924 -7.769) 12.698 26.393 ( 10.938 0.660 -3.100) 11.388 26.710 ( 0.751 0.778 -2.922) 3.115 26.798 ( 0.240 -3.755 1.538) 4.065 26.982 ( 2.057 -2.625 0.472) 3.368 27.029 ( 1.637 -4.460 -2.975) 5.605 27.424 ( -9.251 5.409 14.635) 18.139 27.569 ( -6.477 6.282 6.818) 11.309 27.901 ( -8.600 -6.500 8.344) 13.632 27.997 ( -6.056 -4.214 4.147) 8.463 34.997 ( -0.574 0.592 1.972) 2.137 35.037 ( -0.157 -0.824 1.460) 1.684 35.230 ( 0.132 0.628 -0.573) 0.860 35.260 ( 0.984 -0.464 -1.100) 1.547 88.814 ( -2.127 5.080 -0.008) 5.507 89.039 ( -5.133 -1.673 2.464) 5.935 89.501 ( -9.546 36.529 -10.121) 39.089 90.897 ( -20.936 -17.703 -23.966) 36.416 ======================= Grid point 69 (28/72) ======================= q-point: ( 0.27 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.754 ( 10.557 -1.029 5.299) 11.857 0.878 ( 5.434 -0.583 8.145) 9.808 0.920 ( 3.748 -3.901 9.257) 10.722 0.968 ( 1.759 -1.938 13.406) 13.659 1.357 ( 0.631 1.226 0.353) 1.423 1.366 ( 0.415 1.520 0.472) 1.645 1.393 ( 2.521 0.032 -3.304) 4.156 1.420 ( 2.224 0.384 -2.574) 3.423 1.482 ( 2.114 5.738 -0.470) 6.134 1.517 ( 3.810 2.557 -3.395) 5.708 1.628 ( 6.259 0.957 -1.047) 6.418 1.669 ( -1.647 -1.745 -0.445) 2.440 2.103 ( 1.778 -1.381 -5.183) 5.651 2.184 ( 0.758 -3.332 -4.926) 5.995 2.290 ( -0.986 1.814 0.866) 2.239 2.368 ( 0.167 -1.828 -2.184) 2.853 2.454 ( 1.520 3.323 -2.280) 4.308 2.622 ( 2.167 -1.634 2.103) 3.433 2.728 ( -0.967 -1.407 2.916) 3.379 2.852 ( 3.221 -7.150 0.158) 7.844 3.051 ( -2.629 0.089 -2.643) 3.729 3.104 ( -4.583 -1.073 -2.893) 5.525 3.122 ( -1.377 4.456 -2.986) 5.538 3.280 ( -1.928 2.209 -5.646) 6.362 3.310 ( -3.727 2.215 -1.883) 4.727 3.369 ( 1.624 -3.353 -4.071) 5.519 3.532 ( 0.945 -2.224 1.925) 3.090 3.555 ( -1.910 -3.176 3.823) 5.325 3.788 ( 1.944 4.763 -0.894) 5.221 3.974 ( 1.572 -0.624 -1.461) 2.235 4.059 ( -0.711 2.046 0.839) 2.322 4.210 ( -1.966 0.217 1.074) 2.251 4.279 ( -1.579 0.363 2.846) 3.275 4.314 ( -4.255 2.522 5.207) 7.182 4.667 ( -1.582 2.392 2.514) 3.814 5.015 ( -1.245 -11.490 -0.340) 11.562 5.345 ( -3.106 3.991 -2.206) 5.518 5.409 ( -1.675 2.358 -0.281) 2.906 6.262 ( 0.427 3.196 -6.604) 7.349 6.413 ( -0.133 -2.081 -5.797) 6.160 11.771 ( 0.677 2.250 8.973) 9.275 11.948 ( -0.491 -4.436 5.451) 7.045 13.187 ( -2.355 3.789 -5.718) 7.252 13.313 ( -0.309 0.192 1.219) 1.273 13.365 ( -1.066 -1.052 1.874) 2.399 13.425 ( -0.567 -0.508 -4.969) 5.027 13.490 ( -0.581 1.765 1.642) 2.480 13.548 ( -0.164 -0.524 1.491) 1.589 13.818 ( 0.620 -1.601 -0.409) 1.765 13.888 ( 0.354 -2.867 -0.773) 2.991 14.155 ( 1.734 4.440 -10.935) 11.928 14.304 ( 2.547 -1.620 -9.545) 10.011 15.535 ( 2.992 0.794 19.530) 19.773 15.579 ( 2.656 -0.793 18.808) 19.011 17.583 ( -0.715 -0.173 -10.188) 10.215 17.596 ( -1.433 -0.896 -6.824) 7.030 17.660 ( -2.408 0.611 0.255) 2.497 17.706 ( -2.791 -1.062 0.576) 3.041 17.779 ( -2.919 2.502 0.644) 3.898 17.886 ( -3.759 -1.715 1.461) 4.382 23.628 ( 0.563 1.149 2.251) 2.590 23.685 ( -1.301 -0.781 3.129) 3.478 24.145 ( -3.284 8.585 -3.699) 9.908 24.553 ( -10.329 -6.174 -6.828) 13.836 26.258 ( 7.131 -1.208 -3.471) 8.023 26.335 ( 8.165 -3.350 -0.234) 8.828 26.435 ( 6.776 5.713 -6.963) 11.271 26.595 ( 9.084 0.130 -2.819) 9.512 26.725 ( 0.795 0.986 -3.299) 3.534 26.798 ( -0.017 -1.917 1.992) 2.765 27.016 ( 1.436 -2.251 -0.919) 2.824 27.070 ( 2.107 -4.020 -0.336) 4.552 27.280 ( -5.362 4.411 9.874) 12.070 27.450 ( -5.824 4.102 2.088) 7.424 27.730 ( -8.041 -2.351 7.309) 11.118 27.881 ( -5.740 -3.808 2.514) 7.333 34.986 ( -0.569 0.706 2.007) 2.202 35.033 ( -0.205 -1.043 1.442) 1.792 35.233 ( 0.158 1.044 -0.725) 1.281 35.281 ( 1.080 -0.726 -1.337) 1.866 88.792 ( -0.138 3.022 1.426) 3.345 88.962 ( -2.959 -2.892 2.804) 4.998 89.366 ( -4.945 24.793 -5.551) 25.884 90.476 ( -20.606 -16.451 -15.824) 30.751 ======================= Grid point 70 (29/72) ======================= q-point: ( 0.36 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.891 ( 4.248 0.628 13.286) 13.963 0.947 ( 2.792 -1.969 5.943) 6.855 1.007 ( 1.966 0.386 13.753) 13.898 1.060 ( 7.824 -1.849 2.621) 8.456 1.353 ( -0.797 1.258 2.792) 3.164 1.379 ( 1.359 2.130 0.390) 2.557 1.430 ( 1.233 -0.544 -1.576) 2.074 1.457 ( 1.346 2.096 -3.730) 4.485 1.497 ( 0.067 4.548 -1.648) 4.838 1.534 ( -0.631 2.084 -3.642) 4.244 1.633 ( -1.852 -1.570 0.335) 2.451 1.766 ( 5.511 -3.662 -2.293) 7.002 2.139 ( 1.611 -1.092 -3.620) 4.110 2.199 ( 0.639 -2.765 -4.932) 5.690 2.276 ( -0.320 2.728 0.811) 2.864 2.369 ( -0.163 -0.505 0.568) 0.777 2.493 ( 2.509 3.523 -4.002) 5.892 2.650 ( -0.387 -2.171 -1.087) 2.459 2.714 ( 0.972 1.692 3.195) 3.744 2.908 ( 2.267 -7.028 0.459) 7.399 2.996 ( -2.683 -0.398 -1.544) 3.121 3.012 ( -4.102 -0.546 -0.899) 4.234 3.096 ( -1.354 3.442 -3.305) 4.960 3.213 ( -3.650 2.790 0.847) 4.672 3.279 ( -0.400 -1.725 -8.254) 8.442 3.422 ( 2.656 -4.382 -1.470) 5.331 3.526 ( 0.571 -1.571 3.325) 3.722 3.583 ( 2.750 -2.466 -0.200) 3.699 3.810 ( -0.123 4.853 -0.743) 4.911 3.953 ( -2.076 1.468 -1.149) 2.790 4.022 ( -3.703 1.279 0.627) 3.967 4.204 ( -1.228 -0.254 2.394) 2.702 4.254 ( -1.688 -0.318 2.044) 2.670 4.308 ( 5.811 0.168 2.638) 6.384 4.637 ( -1.016 3.216 2.593) 4.254 4.969 ( -3.422 -9.490 -0.790) 10.119 5.283 ( -2.812 4.768 -1.002) 5.625 5.383 ( -1.128 1.407 1.375) 2.268 6.262 ( -0.266 3.071 -6.515) 7.207 6.415 ( 0.252 -2.293 -5.642) 6.096 11.797 ( 1.907 1.482 8.367) 8.708 11.928 ( -1.517 -3.397 6.282) 7.301 13.147 ( -1.629 3.572 -6.347) 7.463 13.299 ( -0.937 -2.005 -0.400) 2.249 13.353 ( -0.233 1.043 1.988) 2.257 13.415 ( -0.435 0.085 -1.994) 2.043 13.481 ( -0.334 1.954 1.355) 2.401 13.546 ( -0.064 -0.700 1.306) 1.484 13.831 ( 0.719 -2.265 -0.068) 2.377 13.887 ( -0.336 -3.923 -1.162) 4.105 14.188 ( 1.519 5.284 -10.982) 12.281 14.346 ( 1.681 -1.463 -9.587) 9.843 15.589 ( 2.343 0.682 18.737) 18.895 15.625 ( 1.950 -0.636 17.885) 18.002 17.566 ( -1.002 -0.131 -9.946) 9.997 17.573 ( -0.925 -0.541 -7.755) 7.829 17.624 ( -1.220 0.685 -0.090) 1.403 17.657 ( -2.154 -0.590 0.496) 2.287 17.736 ( -1.419 1.564 0.316) 2.135 17.816 ( -3.197 -1.386 1.521) 3.802 23.641 ( 0.721 0.494 2.090) 2.265 23.662 ( -0.964 -0.182 2.960) 3.118 24.081 ( -2.989 5.633 -2.776) 6.955 24.364 ( -8.410 -4.518 -4.750) 10.663 26.378 ( 4.992 -0.657 -3.081) 5.903 26.473 ( 5.596 -3.388 0.068) 6.542 26.543 ( 4.175 5.475 -5.230) 8.646 26.706 ( 1.671 -1.074 -3.534) 4.054 26.747 ( 0.924 2.006 -1.986) 2.970 26.831 ( 4.597 -0.633 1.224) 4.799 27.040 ( 0.971 -1.510 0.361) 1.832 27.095 ( 0.120 -4.197 3.689) 5.589 27.209 ( -1.947 2.975 2.148) 4.154 27.343 ( -4.949 1.502 -0.810) 5.234 27.605 ( -4.610 1.252 6.099) 7.747 27.782 ( -4.090 -3.336 1.754) 5.562 34.976 ( -0.422 0.762 2.074) 2.249 35.029 ( -0.180 -1.254 1.425) 1.907 35.236 ( 0.130 1.445 -0.867) 1.690 35.300 ( 0.830 -0.959 -1.555) 2.007 88.802 ( 1.060 1.019 1.773) 2.303 88.913 ( -2.186 -3.011 2.768) 4.638 89.296 ( -2.407 18.180 -4.224) 18.819 90.131 ( -13.985 -13.236 -10.988) 22.170 ======================= Grid point 71 (30/72) ======================= q-point: ( 0.45 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.948 ( 1.728 0.752 15.675) 15.788 0.980 ( 0.514 -0.195 11.089) 11.103 1.041 ( 1.189 2.752 8.356) 8.877 1.166 ( 2.613 -2.394 -0.123) 3.546 1.340 ( -0.413 1.028 3.442) 3.616 1.413 ( 1.940 1.535 -0.717) 2.576 1.440 ( -0.345 0.152 -0.745) 0.835 1.464 ( -0.107 6.799 -1.884) 7.056 1.496 ( -0.523 1.286 -3.220) 3.506 1.527 ( 0.336 0.346 -1.862) 1.924 1.599 ( -1.243 -1.400 0.021) 1.872 1.832 ( 1.505 -6.807 -1.972) 7.245 2.159 ( 0.429 -1.720 -2.799) 3.313 2.205 ( 0.017 -2.813 -4.877) 5.630 2.279 ( 0.328 4.488 1.702) 4.812 2.365 ( -0.125 1.024 1.906) 2.167 2.534 ( 1.240 3.103 -3.926) 5.156 2.623 ( -1.199 0.262 -1.006) 1.587 2.751 ( 1.503 0.245 0.763) 1.703 2.913 ( -1.106 -2.923 -1.206) 3.350 2.962 ( -1.029 -0.353 -0.730) 1.310 2.980 ( 0.696 -3.379 1.662) 3.830 3.074 ( -0.699 2.802 -3.487) 4.528 3.164 ( -1.311 3.821 2.031) 4.522 3.273 ( -0.210 -4.077 -8.301) 9.250 3.442 ( -0.031 -7.046 1.191) 7.146 3.580 ( 3.526 -0.433 0.143) 3.555 3.630 ( 1.464 -1.539 -2.189) 3.050 3.780 ( -2.203 3.955 0.350) 4.540 3.914 ( -1.521 -2.327 1.779) 3.300 3.964 ( -1.502 5.641 -2.332) 6.286 4.180 ( -0.619 4.330 6.274) 7.649 4.229 ( -0.768 -3.554 -2.410) 4.362 4.421 ( 3.592 -4.900 2.404) 6.534 4.644 ( 1.570 4.430 2.020) 5.116 4.892 ( -3.581 -6.125 -1.350) 7.222 5.245 ( -0.977 4.990 -0.329) 5.096 5.366 ( -0.507 0.677 2.491) 2.631 6.256 ( -0.217 3.275 -6.519) 7.298 6.420 ( 0.159 -2.494 -5.536) 6.074 11.840 ( 2.168 0.041 7.258) 7.575 11.892 ( -1.958 -1.884 7.393) 7.877 13.126 ( -0.566 3.411 -6.778) 7.609 13.284 ( -0.458 -2.775 -1.779) 3.328 13.352 ( 0.024 1.764 2.880) 3.377 13.409 ( -0.174 0.328 -0.511) 0.632 13.477 ( -0.105 2.021 1.217) 2.362 13.545 ( -0.014 -0.783 1.184) 1.420 13.844 ( 0.450 -2.298 0.642) 2.428 13.879 ( -0.358 -4.825 -1.868) 5.186 14.209 ( 0.586 5.682 -10.980) 12.377 14.369 ( 0.563 -1.314 -9.562) 9.668 15.622 ( 0.896 0.582 18.341) 18.372 15.652 ( 0.702 -0.510 17.300) 17.322 17.550 ( -0.497 -0.046 -9.564) 9.577 17.560 ( -0.336 -0.608 -7.718) 7.749 17.610 ( -0.339 0.756 -0.504) 0.970 17.627 ( -0.840 -0.078 0.400) 0.934 17.723 ( -0.109 0.665 0.066) 0.677 17.769 ( -1.471 -0.929 1.234) 2.133 23.649 ( -0.303 0.171 2.779) 2.800 23.654 ( 0.405 -0.028 1.949) 1.991 24.038 ( -1.216 4.099 -2.268) 4.840 24.244 ( -3.338 -3.368 -3.691) 6.009 26.446 ( 1.781 -0.220 -2.721) 3.259 26.546 ( 1.800 -3.080 0.780) 3.652 26.598 ( 1.471 4.438 -4.526) 6.507 26.717 ( 0.177 -1.101 -5.154) 5.273 26.750 ( -0.148 3.364 -0.361) 3.386 26.933 ( 4.300 -1.712 -1.810) 4.970 27.047 ( -0.597 -0.570 6.236) 6.291 27.077 ( -1.131 -3.940 6.075) 7.329 27.194 ( -0.085 1.516 -3.882) 4.169 27.270 ( -2.127 0.685 -2.957) 3.706 27.548 ( -1.331 2.763 5.169) 6.010 27.727 ( -1.450 -3.004 1.495) 3.655 34.970 ( -0.156 0.784 2.122) 2.267 35.027 ( -0.072 -1.382 1.414) 1.978 35.238 ( 0.051 1.690 -0.953) 1.940 35.311 ( 0.311 -1.094 -1.684) 2.032 88.827 ( 1.267 -0.691 1.421) 2.026 88.875 ( -1.586 -1.811 3.008) 3.853 89.267 ( -0.659 14.661 -3.787) 15.157 89.945 ( -4.887 -10.957 -8.818) 14.889 ======================= Grid point 77 (31/72) ======================= q-point: ( 0.00 -0.50 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.667 ( 0.000 -9.112 4.537) 10.179 0.667 ( 0.000 9.112 4.537) 10.179 0.753 ( 0.000 -5.077 22.150) 22.724 0.753 ( 0.000 5.077 22.150) 22.724 1.119 ( 0.000 -14.533 0.822) 14.557 1.119 ( 0.000 14.533 0.822) 14.557 1.340 ( 0.000 -0.180 -3.966) 3.970 1.340 ( 0.000 0.180 -3.966) 3.970 1.394 ( 0.000 -0.089 2.366) 2.368 1.394 ( 0.000 0.089 2.366) 2.368 1.696 ( 0.000 -5.652 0.389) 5.665 1.696 ( 0.000 5.652 0.389) 5.665 2.124 ( 0.000 -0.829 -1.054) 1.341 2.124 ( 0.000 0.829 -1.054) 1.341 2.311 ( 0.000 -0.857 1.994) 2.171 2.311 ( 0.000 0.857 1.994) 2.171 2.491 ( 0.000 -3.077 -0.673) 3.150 2.491 ( 0.000 3.077 -0.673) 3.150 2.563 ( 0.000 -3.845 3.820) 5.420 2.563 ( 0.000 3.845 3.820) 5.420 3.196 ( 0.000 -1.851 -3.713) 4.148 3.196 ( 0.000 1.851 -3.713) 4.148 3.252 ( 0.000 -2.520 -3.796) 4.556 3.252 ( 0.000 2.520 -3.796) 4.556 3.556 ( 0.000 -2.895 -5.746) 6.434 3.556 ( 0.000 2.895 -5.746) 6.434 3.621 ( 0.000 -2.229 -6.876) 7.228 3.621 ( 0.000 2.229 -6.876) 7.228 3.758 ( 0.000 -1.507 4.704) 4.939 3.758 ( 0.000 1.507 4.704) 4.939 4.244 ( 0.000 -2.399 -0.607) 2.475 4.244 ( 0.000 2.399 -0.607) 2.475 4.562 ( 0.000 -3.760 2.437) 4.481 4.562 ( 0.000 3.760 2.437) 4.481 4.722 ( 0.000 -9.226 4.934) 10.463 4.722 ( 0.000 9.226 4.934) 10.463 5.512 ( 0.000 -4.922 -4.807) 6.880 5.512 ( 0.000 4.922 -4.807) 6.880 6.363 ( 0.000 -5.204 -7.978) 9.525 6.363 ( 0.000 5.204 -7.978) 9.525 11.844 ( 0.000 -0.893 6.692) 6.752 11.844 ( 0.000 0.893 6.692) 6.752 13.321 ( 0.000 -2.662 -6.303) 6.842 13.321 ( 0.000 2.662 -6.303) 6.842 13.378 ( 0.000 -2.960 3.543) 4.617 13.378 ( 0.000 2.960 3.543) 4.617 13.523 ( 0.000 -0.156 1.331) 1.340 13.523 ( 0.000 0.156 1.331) 1.340 13.821 ( 0.000 -1.133 0.324) 1.178 13.821 ( 0.000 1.133 0.324) 1.178 14.174 ( 0.000 -2.484 -9.550) 9.868 14.174 ( 0.000 2.484 -9.550) 9.868 15.444 ( 0.000 -1.323 21.196) 21.237 15.444 ( 0.000 1.323 21.196) 21.237 17.610 ( 0.000 -1.377 -7.011) 7.145 17.610 ( 0.000 1.377 -7.011) 7.145 17.836 ( 0.000 -0.119 -0.173) 0.210 17.836 ( 0.000 0.119 -0.173) 0.210 17.983 ( 0.000 -0.134 1.579) 1.584 17.983 ( 0.000 0.134 1.579) 1.584 23.670 ( 0.000 -3.153 2.750) 4.184 23.670 ( 0.000 3.153 2.750) 4.184 24.631 ( 0.000 -7.946 -13.921) 16.029 24.631 ( 0.000 7.946 -13.921) 16.029 25.904 ( 0.000 -3.477 0.018) 3.477 25.904 ( 0.000 3.477 0.018) 3.477 26.100 ( 0.000 -1.576 -1.570) 2.225 26.100 ( 0.000 1.576 -1.570) 2.225 26.713 ( 0.000 -1.647 -1.049) 1.952 26.713 ( 0.000 1.647 -1.049) 1.952 26.915 ( 0.000 -1.810 2.211) 2.858 26.915 ( 0.000 1.810 2.211) 2.858 27.783 ( 0.000 -6.679 8.035) 10.448 27.783 ( 0.000 6.679 8.035) 10.448 28.032 ( 0.000 -5.455 10.783) 12.085 28.032 ( 0.000 5.455 10.783) 12.085 35.024 ( 0.000 -0.749 1.684) 1.843 35.024 ( 0.000 0.749 1.684) 1.843 35.233 ( 0.000 -0.274 -0.643) 0.699 35.233 ( 0.000 0.274 -0.643) 0.699 89.056 ( 0.000 -8.467 -0.776) 8.502 89.056 ( 0.000 8.467 -0.776) 8.502 90.977 ( 0.000 -19.589 -44.051) 48.210 90.977 ( 0.000 19.589 -44.051) 48.210 ======================= Grid point 79 (32/72) ======================= q-point: ( 0.09 -0.50 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.644 ( -1.352 -12.847 5.327) 13.973 0.644 ( -1.352 12.847 5.327) 13.973 0.788 ( 2.890 -5.303 19.216) 20.143 0.788 ( 2.890 5.303 19.216) 20.143 1.188 ( 6.733 -9.546 -0.913) 11.717 1.188 ( 6.733 9.546 -0.913) 11.717 1.352 ( 1.163 -0.159 -2.972) 3.195 1.352 ( 1.163 0.159 -2.972) 3.195 1.396 ( 0.416 -1.077 2.131) 2.424 1.396 ( 0.416 1.077 2.131) 2.424 1.681 ( -1.315 -4.876 -0.068) 5.051 1.681 ( -1.315 4.876 -0.068) 5.051 2.104 ( -1.269 -2.054 -3.009) 3.858 2.104 ( -1.269 2.054 -3.009) 3.858 2.334 ( 1.146 -2.179 1.456) 2.860 2.334 ( 1.146 2.179 1.456) 2.860 2.511 ( 1.392 -7.879 -1.198) 8.090 2.511 ( 1.392 7.879 -1.198) 8.090 2.589 ( 2.998 -5.910 4.739) 8.147 2.589 ( 2.998 5.910 4.739) 8.147 3.178 ( -1.639 -2.208 -3.960) 4.821 3.178 ( -1.639 2.208 -3.960) 4.821 3.254 ( 0.139 -3.138 -3.520) 4.718 3.254 ( 0.139 3.138 -3.520) 4.718 3.490 ( -5.061 -1.414 -5.135) 7.347 3.490 ( -5.061 1.414 -5.135) 7.347 3.609 ( -1.945 -1.869 -3.426) 4.361 3.609 ( -1.945 1.869 -3.426) 4.361 3.780 ( 2.113 -1.734 2.602) 3.774 3.780 ( 2.113 1.734 2.602) 3.774 4.229 ( -1.503 -2.795 -0.475) 3.208 4.229 ( -1.503 2.795 -0.475) 3.208 4.509 ( -4.435 -2.465 3.482) 6.154 4.509 ( -4.435 2.465 3.482) 6.154 4.755 ( 2.343 -7.848 3.695) 8.985 4.755 ( 2.343 7.848 3.695) 8.985 5.496 ( -1.525 -4.012 -4.290) 6.068 5.496 ( -1.525 4.012 -4.290) 6.068 6.357 ( -0.459 -5.061 -7.514) 9.071 6.357 ( -0.459 5.061 -7.514) 9.071 11.843 ( -0.064 -2.871 6.927) 7.499 11.843 ( -0.064 2.871 6.927) 7.499 13.331 ( 0.337 -1.707 -2.875) 3.360 13.331 ( 0.337 1.707 -2.875) 3.360 13.372 ( -0.256 -2.270 -0.809) 2.423 13.372 ( -0.256 2.270 -0.809) 2.423 13.528 ( 0.373 -0.852 1.434) 1.709 13.528 ( 0.373 0.852 1.434) 1.709 13.823 ( 0.215 -1.408 0.277) 1.451 13.823 ( 0.215 1.408 0.277) 1.451 14.178 ( 0.558 -2.601 -9.686) 10.045 14.178 ( 0.558 2.601 -9.686) 10.045 15.460 ( 1.594 -1.304 20.898) 20.999 15.460 ( 1.594 1.304 20.898) 20.999 17.607 ( -0.360 -1.142 -7.323) 7.421 17.607 ( -0.360 1.142 -7.323) 7.421 17.804 ( -2.945 -0.491 0.205) 2.993 17.804 ( -2.945 0.491 0.205) 2.993 17.961 ( -2.113 -1.788 1.400) 3.102 17.961 ( -2.113 1.788 1.400) 3.102 23.669 ( -0.091 -2.950 2.766) 4.045 23.669 ( -0.091 2.950 2.766) 4.045 24.601 ( -3.212 -12.815 -11.873) 17.763 24.601 ( -3.212 12.815 -11.873) 17.763 25.971 ( 6.070 -2.512 -0.962) 6.640 25.971 ( 6.070 2.512 -0.962) 6.640 26.182 ( 7.935 -1.977 -3.231) 8.793 26.182 ( 7.935 1.977 -3.231) 8.793 26.719 ( 0.616 -1.682 -1.119) 2.112 26.719 ( 0.616 1.682 -1.119) 2.112 26.926 ( 1.155 -1.465 2.331) 2.986 26.926 ( 1.155 1.465 2.331) 2.986 27.720 ( -6.153 -5.335 8.067) 11.463 27.720 ( -6.153 5.335 8.067) 11.463 27.984 ( -4.368 -5.047 9.405) 11.533 27.984 ( -4.368 5.047 9.405) 11.533 35.022 ( -0.220 -0.826 1.687) 1.891 35.022 ( -0.220 0.826 1.687) 1.891 35.237 ( 0.346 -0.403 -0.700) 0.879 35.237 ( 0.346 0.403 -0.700) 0.879 89.017 ( -3.596 -7.600 -0.033) 8.408 89.017 ( -3.596 7.600 -0.033) 8.408 90.750 ( -20.024 -30.365 -34.191) 49.920 90.750 ( -20.024 30.365 -34.191) 49.920 ======================= Grid point 81 (33/72) ======================= q-point: ( 0.18 -0.50 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.659 ( 3.657 -10.684 3.043) 11.695 0.659 ( 3.657 10.684 3.043) 11.695 0.855 ( 3.861 -3.798 17.766) 18.573 0.855 ( 3.861 3.798 17.766) 18.573 1.328 ( 5.401 -1.948 -5.175) 7.730 1.328 ( 5.401 1.948 -5.175) 7.730 1.376 ( 0.877 -1.040 0.321) 1.398 1.376 ( 0.877 1.040 0.321) 1.398 1.443 ( 5.780 -1.779 0.666) 6.084 1.443 ( 5.780 1.779 0.666) 6.084 1.653 ( -1.431 -3.730 -0.671) 4.051 1.653 ( -1.431 3.730 -0.671) 4.051 2.092 ( 0.170 -3.055 -5.401) 6.207 2.092 ( 0.170 3.055 -5.401) 6.207 2.338 ( -0.511 -0.324 0.630) 0.874 2.338 ( -0.511 0.324 0.630) 0.874 2.531 ( 0.871 -7.575 -2.547) 8.039 2.531 ( 0.871 7.575 -2.547) 8.039 2.669 ( 4.272 -4.535 5.835) 8.536 2.669 ( 4.272 4.535 5.835) 8.536 3.136 ( -2.684 -2.221 -3.657) 5.051 3.136 ( -2.684 2.221 -3.657) 5.051 3.255 ( -0.208 -4.506 -4.044) 6.058 3.255 ( -0.208 4.506 -4.044) 6.058 3.397 ( -4.058 -1.892 -3.176) 5.489 3.397 ( -4.058 1.892 -3.176) 5.489 3.552 ( -3.322 -2.024 0.090) 3.891 3.552 ( -3.322 2.024 0.090) 3.891 3.836 ( 3.407 -3.711 0.716) 5.088 3.836 ( 3.407 3.711 0.716) 5.088 4.190 ( -2.229 -3.806 -0.511) 4.441 4.190 ( -2.229 3.806 -0.511) 4.441 4.414 ( -4.987 -2.384 4.535) 7.150 4.414 ( -4.987 2.384 4.535) 7.150 4.786 ( 0.632 -7.914 2.570) 8.344 4.786 ( 0.632 7.914 2.570) 8.344 5.458 ( -2.198 -2.362 -3.153) 4.511 5.458 ( -2.198 2.362 -3.153) 4.511 6.349 ( -0.298 -4.472 -6.822) 8.163 6.349 ( -0.298 4.472 -6.822) 8.163 11.843 ( 0.033 -4.322 7.307) 8.489 11.843 ( 0.033 4.322 7.307) 8.489 13.313 ( -1.867 -2.428 1.085) 3.249 13.313 ( -1.867 2.428 1.085) 3.249 13.379 ( 0.693 -2.350 -5.590) 6.103 13.379 ( 0.693 2.350 -5.590) 6.103 13.531 ( -0.098 -1.256 1.441) 1.914 13.531 ( -0.098 1.256 1.441) 1.914 13.827 ( 0.091 -2.044 0.204) 2.056 13.827 ( 0.091 2.044 0.204) 2.056 14.202 ( 1.928 -3.126 -10.072) 10.721 14.202 ( 1.928 3.126 -10.072) 10.721 15.502 ( 2.642 -1.245 20.127) 20.338 15.502 ( 2.642 1.245 20.127) 20.338 17.597 ( -0.624 -0.650 -8.066) 8.116 17.597 ( -0.624 0.650 -8.066) 8.116 17.739 ( -3.341 -1.150 0.500) 3.569 17.739 ( -3.341 1.150 0.500) 3.569 17.906 ( -3.353 -2.625 1.247) 4.437 17.906 ( -3.353 2.625 1.247) 4.437 23.665 ( -0.273 -2.353 2.774) 3.648 23.665 ( -0.273 2.353 2.774) 3.648 24.505 ( -6.405 -13.370 -8.306) 16.994 24.505 ( -6.405 13.370 -8.306) 16.994 26.112 ( 7.970 -1.816 -1.336) 8.282 26.112 ( 7.970 1.816 -1.336) 8.282 26.372 ( 10.340 -2.836 -5.814) 12.197 26.372 ( 10.340 2.836 -5.814) 12.197 26.735 ( 0.929 -1.758 -1.273) 2.361 26.735 ( 0.929 1.758 -1.273) 2.361 26.958 ( 2.000 -1.004 2.582) 3.416 26.958 ( 2.000 1.004 2.582) 3.416 27.569 ( -8.488 -6.089 6.890) 12.514 27.569 ( -8.488 6.089 6.890) 12.514 27.883 ( -5.669 -4.948 6.872) 10.190 27.883 ( -5.669 4.948 6.872) 10.190 35.016 ( -0.382 -0.997 1.705) 2.012 35.016 ( -0.382 0.997 1.705) 2.012 35.246 ( 0.601 -0.746 -0.855) 1.284 35.246 ( 0.601 0.746 -0.855) 1.284 88.938 ( -3.884 -5.946 1.373) 7.234 88.938 ( -3.884 5.946 1.373) 7.234 90.330 ( -20.755 -33.928 -19.922) 44.483 90.330 ( -20.755 33.928 -19.922) 44.483 ======================= Grid point 83 (34/72) ======================= q-point: ( 0.27 -0.50 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.779 ( 7.682 -3.744 2.960) 9.044 0.779 ( 7.682 3.744 2.960) 9.044 0.934 ( 4.227 -1.693 15.791) 16.435 0.934 ( 4.227 1.693 15.791) 16.435 1.386 ( 0.409 -0.855 0.455) 1.051 1.386 ( 0.409 0.855 0.455) 1.051 1.397 ( 2.505 -1.321 -2.973) 4.106 1.397 ( 2.505 1.321 -2.973) 4.106 1.567 ( 4.173 -0.618 -2.176) 4.747 1.567 ( 4.173 0.618 -2.176) 4.747 1.633 ( 0.029 -0.759 -1.599) 1.771 1.633 ( 0.029 0.759 -1.599) 1.771 2.112 ( 1.732 -2.479 -5.612) 6.375 2.112 ( 1.732 2.479 -5.612) 6.375 2.328 ( -0.153 -1.471 0.143) 1.486 2.328 ( -0.153 1.471 0.143) 1.486 2.551 ( 1.158 -5.620 -3.625) 6.787 2.551 ( 1.158 5.620 -3.625) 6.787 2.737 ( 2.714 -3.521 5.651) 7.190 2.737 ( 2.714 3.521 5.651) 7.190 3.072 ( -3.833 -1.540 -2.215) 4.687 3.072 ( -3.833 1.540 -2.215) 4.687 3.236 ( -1.847 -5.460 -5.955) 8.288 3.236 ( -1.847 5.460 -5.955) 8.288 3.339 ( -2.005 -0.564 -0.737) 2.209 3.339 ( -2.005 0.564 -0.737) 2.209 3.507 ( -0.586 -0.481 1.550) 1.726 3.507 ( -0.586 0.481 1.550) 1.726 3.900 ( 2.516 -4.903 -0.191) 5.514 3.900 ( 2.516 4.903 -0.191) 5.514 4.149 ( -1.832 -4.564 -1.210) 5.064 4.149 ( -1.832 4.564 -1.210) 5.064 4.327 ( -3.521 -1.805 5.239) 6.565 4.327 ( -3.521 1.805 5.239) 6.565 4.782 ( -0.854 -8.615 2.048) 8.896 4.782 ( -0.854 8.615 2.048) 8.896 5.414 ( -2.291 -1.818 -1.879) 3.476 5.414 ( -2.291 1.818 -1.879) 3.476 6.346 ( -0.109 -3.922 -6.403) 7.510 6.346 ( -0.109 3.922 -6.403) 7.510 11.845 ( 0.188 -4.408 7.520) 8.718 11.845 ( 0.188 4.408 7.520) 8.718 13.271 ( -2.239 -3.404 -1.089) 4.217 13.271 ( -2.239 3.404 -1.089) 4.217 13.390 ( 0.386 -2.334 -3.441) 4.175 13.390 ( 0.386 2.334 -3.441) 4.175 13.526 ( -0.315 -1.424 1.413) 2.031 13.526 ( -0.315 1.424 1.413) 2.031 13.825 ( -0.238 -2.232 0.200) 2.254 13.825 ( -0.238 2.232 0.200) 2.254 14.247 ( 2.461 -3.625 -10.366) 11.253 14.247 ( 2.461 3.625 -10.366) 11.253 15.557 ( 2.843 -1.116 19.167) 19.408 15.557 ( 2.843 1.116 19.167) 19.408 17.583 ( -0.831 -0.250 -8.772) 8.814 17.583 ( -0.831 0.250 -8.772) 8.814 17.681 ( -2.557 -1.187 0.417) 2.850 17.681 ( -2.557 1.187 0.417) 2.850 17.837 ( -3.473 -2.631 1.231) 4.528 17.837 ( -3.473 2.631 1.231) 4.528 23.659 ( -0.350 -1.490 2.692) 3.097 23.659 ( -0.350 1.490 2.692) 3.097 24.365 ( -7.453 -10.371 -5.609) 13.949 24.365 ( -7.453 10.371 -5.609) 13.949 26.269 ( 7.742 -2.138 -1.234) 8.126 26.269 ( 7.742 2.138 -1.234) 8.126 26.552 ( 7.507 -4.196 -6.106) 10.547 26.552 ( 7.507 4.196 -6.106) 10.547 26.756 ( 1.354 -1.798 -1.385) 2.643 26.756 ( 1.354 1.798 -1.385) 2.643 27.000 ( 2.115 -1.393 2.926) 3.870 27.000 ( 2.115 1.393 2.926) 3.870 27.412 ( -7.211 -6.054 4.229) 10.321 27.412 ( -7.211 6.054 4.229) 10.321 27.773 ( -5.255 -5.212 4.806) 8.825 27.773 ( -5.255 5.212 4.806) 8.825 35.007 ( -0.436 -1.178 1.742) 2.147 35.007 ( -0.436 1.178 1.742) 2.147 35.259 ( 0.676 -1.189 -1.059) 1.730 35.259 ( 0.676 1.189 -1.059) 1.730 88.878 ( -2.241 -4.398 2.230) 5.416 88.878 ( -2.241 4.398 2.230) 5.416 89.978 ( -15.033 -27.834 -11.825) 33.772 89.978 ( -15.033 27.834 -11.825) 33.772 ======================= Grid point 85 (35/72) ======================= q-point: ( 0.36 -0.50 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.912 ( 4.904 -1.298 9.455) 10.730 0.912 ( 4.904 1.298 9.455) 10.730 1.024 ( 5.024 -1.275 8.753) 10.173 1.024 ( 5.024 1.275 8.753) 10.173 1.387 ( -0.264 -1.493 1.428) 2.083 1.387 ( -0.264 1.493 1.428) 2.083 1.444 ( 2.367 -1.582 -2.040) 3.502 1.444 ( 2.367 1.582 -2.040) 3.502 1.580 ( -1.053 -2.772 -1.781) 3.459 1.580 ( -1.053 2.772 -1.781) 3.459 1.655 ( 0.752 -6.481 -2.986) 7.176 1.655 ( 0.752 6.481 -2.986) 7.176 2.143 ( 1.040 -1.749 -4.157) 4.628 2.143 ( 1.040 1.749 -4.157) 4.628 2.339 ( 1.253 -2.338 -0.050) 2.653 2.339 ( 1.253 2.338 -0.050) 2.653 2.576 ( 1.248 -4.232 -4.358) 6.201 2.576 ( 1.248 4.232 -4.358) 6.201 2.780 ( 1.862 -4.350 4.182) 6.315 2.780 ( 1.862 4.350 4.182) 6.315 2.997 ( -3.324 -0.542 -0.369) 3.388 2.997 ( -3.324 0.542 -0.369) 3.388 3.193 ( -2.122 -4.979 -6.113) 8.164 3.193 ( -2.122 4.979 -6.113) 8.164 3.306 ( -1.472 -5.339 1.238) 5.675 3.306 ( -1.472 5.339 1.238) 5.675 3.534 ( 2.913 -1.816 0.090) 3.434 3.534 ( 2.913 1.816 0.090) 3.434 3.907 ( -1.920 -3.739 0.151) 4.206 3.907 ( -1.920 3.739 0.151) 4.206 4.123 ( -0.953 -5.380 -2.387) 5.962 4.123 ( -0.953 5.380 -2.387) 5.962 4.290 ( -0.125 -1.776 5.094) 5.397 4.290 ( -0.125 1.776 5.094) 5.397 4.764 ( -0.776 -8.328 1.674) 8.530 4.764 ( -0.776 8.328 1.674) 8.530 5.371 ( -1.964 -2.591 -0.717) 3.330 5.371 ( -1.964 2.591 -0.717) 3.330 6.344 ( -0.046 -3.938 -6.202) 7.347 6.344 ( -0.046 3.938 -6.202) 7.347 11.849 ( 0.236 -3.256 7.559) 8.234 11.849 ( 0.236 3.256 7.559) 8.234 13.232 ( -1.646 -3.759 -2.959) 5.059 13.232 ( -1.646 3.759 -2.959) 5.059 13.395 ( 0.136 -1.985 -1.266) 2.358 13.395 ( 0.136 1.985 -1.266) 2.358 13.521 ( -0.203 -1.552 1.298) 2.033 13.521 ( -0.203 1.552 1.298) 2.033 13.819 ( -0.294 -1.663 0.268) 1.710 13.819 ( -0.294 1.663 0.268) 1.710 14.290 ( 1.823 -3.759 -10.448) 11.253 14.290 ( 1.823 3.759 -10.448) 11.253 15.608 ( 2.159 -0.927 18.327) 18.477 15.608 ( 2.159 0.927 18.327) 18.477 17.565 ( -0.902 -0.132 -8.892) 8.939 17.565 ( -0.902 0.132 -8.892) 8.939 17.641 ( -1.480 -0.795 0.118) 1.685 17.641 ( -1.480 0.795 0.118) 1.685 17.777 ( -2.493 -2.030 1.044) 3.380 17.777 ( -2.493 2.030 1.044) 3.380 23.654 ( -0.161 -0.577 2.514) 2.585 23.654 ( -0.161 0.577 2.514) 2.585 24.230 ( -5.974 -7.225 -3.914) 10.160 24.230 ( -5.974 7.225 -3.914) 10.160 26.401 ( 5.503 -2.574 -0.970) 6.152 26.401 ( 5.503 2.574 -0.970) 6.152 26.652 ( 2.749 -3.996 -5.475) 7.314 26.652 ( 2.749 3.996 -5.475) 7.314 26.797 ( 2.882 -2.281 -1.556) 3.991 26.797 ( 2.882 2.281 -1.556) 3.991 27.033 ( 1.039 -1.341 4.165) 4.497 27.033 ( 1.039 1.341 4.165) 4.497 27.296 ( -4.484 -4.269 0.875) 6.253 27.296 ( -4.484 4.269 0.875) 6.253 27.686 ( -3.539 -5.031 3.478) 7.066 27.686 ( -3.539 5.031 3.478) 7.066 34.999 ( -0.347 -1.315 1.782) 2.242 34.999 ( -0.347 1.315 1.782) 2.242 35.271 ( 0.528 -1.589 -1.248) 2.088 35.271 ( 0.528 1.589 -1.248) 2.088 88.848 ( -0.906 -2.862 2.417) 3.854 88.848 ( -0.906 2.862 2.417) 3.854 89.744 ( -8.938 -20.956 -8.055) 24.164 89.744 ( -8.938 20.956 -8.055) 24.164 ======================= Grid point 87 (36/72) ======================= q-point: ( 0.45 -0.50 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.968 ( 1.235 -0.867 15.281) 15.355 0.968 ( 1.235 0.867 15.281) 15.355 1.108 ( 2.644 -3.015 2.545) 4.750 1.108 ( 2.644 3.015 2.545) 4.750 1.380 ( -0.321 -2.312 2.375) 3.330 1.380 ( -0.321 2.312 2.375) 3.330 1.487 ( 1.738 -1.447 -3.286) 3.989 1.487 ( 1.738 1.447 -3.286) 3.989 1.554 ( -1.344 -2.239 -0.780) 2.726 1.554 ( -1.344 2.239 -0.780) 2.726 1.656 ( -0.228 -8.861 -1.980) 9.083 1.656 ( -0.228 8.861 -1.980) 9.083 2.152 ( 0.074 -1.392 -3.461) 3.731 2.152 ( 0.074 1.392 -3.461) 3.731 2.362 ( 0.727 -2.088 0.812) 2.355 2.362 ( 0.727 2.088 0.812) 2.356 2.592 ( 0.332 -2.354 -4.604) 5.181 2.592 ( 0.332 2.354 -4.604) 5.181 2.810 ( 0.909 -4.721 2.114) 5.252 2.810 ( 0.909 4.722 2.114) 5.252 2.955 ( -0.925 -0.142 1.001) 1.370 2.955 ( -0.925 0.142 1.001) 1.370 3.163 ( -0.838 -5.152 -5.686) 7.719 3.163 ( -0.838 5.152 -5.686) 7.719 3.285 ( -0.595 -6.858 2.095) 7.195 3.285 ( -0.595 6.858 2.095) 7.195 3.594 ( 2.369 -1.482 -1.537) 3.189 3.594 ( 2.369 1.482 -1.537) 3.189 3.852 ( -2.541 -2.903 1.480) 4.132 3.852 ( -2.541 2.903 1.480) 4.132 4.108 ( -0.440 -6.539 -3.456) 7.409 4.108 ( -0.440 6.539 -3.456) 7.409 4.303 ( 0.728 -5.768 4.769) 7.520 4.303 ( 0.728 5.768 4.769) 7.520 4.755 ( -0.164 -5.833 1.129) 5.944 4.755 ( -0.164 5.833 1.129) 5.944 5.342 ( -0.840 -3.070 0.063) 3.184 5.342 ( -0.840 3.070 0.063) 3.184 6.344 ( -0.017 -4.201 -6.124) 7.426 6.344 ( -0.017 4.201 -6.124) 7.426 11.853 ( 0.107 -1.323 7.534) 7.650 11.853 ( 0.107 1.323 7.534) 7.650 13.210 ( -0.591 -3.877 -3.887) 5.521 13.210 ( -0.591 3.877 -3.887) 5.521 13.396 ( 0.029 -1.717 -0.103) 1.720 13.396 ( 0.029 1.717 -0.103) 1.720 13.519 ( -0.061 -1.630 1.198) 2.023 13.519 ( -0.061 1.630 1.198) 2.023 13.815 ( -0.121 -0.650 0.341) 0.744 13.815 ( -0.121 0.650 0.341) 0.744 14.315 ( 0.649 -3.720 -10.450) 11.111 14.315 ( 0.649 3.720 -10.450) 11.111 15.637 ( 0.804 -0.769 17.848) 17.883 15.637 ( 0.804 0.769 17.848) 17.883 17.551 ( -0.424 -0.225 -8.574) 8.587 17.551 ( -0.424 0.225 -8.574) 8.587 17.622 ( -0.468 -0.358 -0.132) 0.604 17.622 ( -0.468 0.358 -0.132) 0.604 17.744 ( -0.877 -1.197 0.671) 1.628 17.744 ( -0.877 1.197 0.671) 1.628 23.653 ( 0.007 -0.109 2.352) 2.355 23.653 ( 0.007 0.109 2.352) 2.355 24.146 ( -2.322 -5.261 -3.061) 6.515 24.146 ( -2.322 5.261 -3.061) 6.515 26.476 ( 1.972 -2.744 -0.518) 3.419 26.476 ( 1.972 2.744 -0.518) 3.419 26.677 ( 0.335 -2.660 -5.321) 5.958 26.677 ( 0.335 2.660 -5.321) 5.958 26.851 ( 1.904 -5.145 -2.366) 5.974 26.851 ( 1.904 5.145 -2.366) 5.974 27.039 ( -0.194 -0.196 6.844) 6.849 27.039 ( -0.194 0.196 6.844) 6.849 27.240 ( -1.367 -2.395 -2.264) 3.568 27.240 ( -1.367 2.395 -2.264) 3.568 27.639 ( -1.206 -4.732 2.887) 5.673 27.639 ( -1.206 4.732 2.887) 5.673 34.995 ( -0.132 -1.387 1.808) 2.283 34.995 ( -0.132 1.387 1.808) 2.283 35.278 ( 0.199 -1.825 -1.360) 2.284 35.278 ( 0.199 1.825 -1.360) 2.284 88.838 ( -0.232 -1.418 2.371) 2.772 88.838 ( -0.232 1.418 2.371) 2.772 89.628 ( -2.956 -16.951 -6.558) 18.414 89.628 ( -2.956 16.951 -6.558) 18.414 ======================= Grid point 110 (37/72) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.469 ( 0.000 0.000 12.046) 12.046 0.474 ( 0.000 0.000 11.921) 11.921 1.015 ( 0.000 0.000 2.921) 2.921 1.131 ( 0.000 0.000 -9.394) 9.394 1.180 ( 0.000 0.000 6.837) 6.837 1.257 ( 0.000 0.000 -4.160) 4.160 1.338 ( 0.000 0.000 24.641) 24.641 1.399 ( 0.000 0.000 10.343) 10.343 1.454 ( 0.000 0.000 -1.577) 1.577 1.482 ( 0.000 0.000 -1.202) 1.202 1.607 ( 0.000 0.000 6.282) 6.282 2.119 ( 0.000 0.000 -3.765) 3.765 2.152 ( 0.000 0.000 -1.350) 1.350 2.303 ( 0.000 0.000 -0.055) 0.055 2.311 ( 0.000 0.000 3.937) 3.937 2.318 ( 0.000 0.000 -0.267) 0.267 2.331 ( 0.000 0.000 -0.436) 0.436 2.351 ( 0.000 0.000 2.889) 2.889 2.679 ( 0.000 0.000 1.429) 1.429 2.775 ( 0.000 0.000 -0.353) 0.353 2.856 ( 0.000 0.000 -3.844) 3.844 2.984 ( 0.000 0.000 -11.194) 11.194 3.087 ( 0.000 0.000 -1.978) 1.978 3.100 ( 0.000 0.000 -18.024) 18.024 3.345 ( 0.000 0.000 0.309) 0.309 3.417 ( 0.000 0.000 -2.183) 2.183 3.560 ( 0.000 0.000 -3.193) 3.193 3.590 ( 0.000 0.000 -5.471) 5.471 3.858 ( 0.000 0.000 8.529) 8.529 3.883 ( 0.000 0.000 5.957) 5.957 4.149 ( 0.000 0.000 -1.833) 1.833 4.253 ( 0.000 0.000 -3.629) 3.629 4.477 ( 0.000 0.000 5.951) 5.951 4.657 ( 0.000 0.000 6.520) 6.520 4.709 ( 0.000 0.000 5.206) 5.206 4.965 ( 0.000 0.000 -2.628) 2.628 5.304 ( 0.000 0.000 0.430) 0.430 5.543 ( 0.000 0.000 10.376) 10.376 5.967 ( 0.000 0.000 -11.876) 11.876 6.299 ( 0.000 0.000 -9.891) 9.891 12.073 ( 0.000 0.000 14.764) 14.764 12.076 ( 0.000 0.000 14.155) 14.155 13.047 ( 0.000 0.000 -13.102) 13.102 13.198 ( 0.000 0.000 -16.295) 16.295 13.406 ( 0.000 0.000 4.878) 4.878 13.501 ( 0.000 0.000 2.513) 2.513 13.542 ( 0.000 0.000 0.215) 0.215 13.615 ( 0.000 0.000 -1.161) 1.161 13.774 ( 0.000 0.000 -0.645) 0.645 13.872 ( 0.000 0.000 0.977) 0.977 13.883 ( 0.000 0.000 -6.637) 6.637 14.056 ( 0.000 0.000 -6.500) 6.500 15.921 ( 0.000 0.000 28.319) 28.319 15.995 ( 0.000 0.000 29.700) 29.700 17.354 ( 0.000 0.000 -15.763) 15.763 17.752 ( 0.000 0.000 -22.283) 22.283 17.816 ( 0.000 0.000 -0.173) 0.173 17.821 ( 0.000 0.000 -0.424) 0.424 17.837 ( 0.000 0.000 1.018) 1.018 17.983 ( 0.000 0.000 -1.668) 1.668 23.643 ( 0.000 0.000 3.984) 3.984 23.855 ( 0.000 0.000 7.075) 7.075 23.932 ( 0.000 0.000 -4.155) 4.155 24.572 ( 0.000 0.000 -12.881) 12.881 25.828 ( 0.000 0.000 1.543) 1.543 25.993 ( 0.000 0.000 -2.969) 2.969 26.013 ( 0.000 0.000 0.832) 0.832 26.097 ( 0.000 0.000 -1.492) 1.492 26.655 ( 0.000 0.000 -0.625) 0.625 26.832 ( 0.000 0.000 -0.297) 0.297 26.856 ( 0.000 0.000 -9.407) 9.407 26.909 ( 0.000 0.000 -3.127) 3.127 27.781 ( 0.000 0.000 12.866) 12.866 28.097 ( 0.000 0.000 4.548) 4.548 28.273 ( 0.000 0.000 5.905) 5.905 28.545 ( 0.000 0.000 -2.454) 2.454 35.060 ( 0.000 0.000 2.561) 2.561 35.086 ( 0.000 0.000 2.405) 2.405 35.213 ( 0.000 0.000 -1.013) 1.013 35.213 ( 0.000 0.000 -1.826) 1.826 88.728 ( 0.000 0.000 1.477) 1.477 88.831 ( 0.000 0.000 -1.486) 1.486 89.382 ( 0.000 0.000 8.411) 8.411 90.725 ( 0.000 0.000 -31.532) 31.532 ======================= Grid point 111 (38/72) ======================= q-point: ( 0.09 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.532 ( 6.092 0.000 9.955) 11.671 0.549 ( 7.677 0.000 9.201) 11.983 1.061 ( 4.467 0.000 2.433) 5.087 1.149 ( 1.849 0.000 -9.278) 9.461 1.194 ( 1.710 0.000 2.715) 3.209 1.267 ( 1.033 0.000 -3.905) 4.039 1.358 ( 1.704 0.000 24.424) 24.483 1.398 ( -6.884 0.000 -1.511) 7.048 1.429 ( 2.914 0.000 10.847) 11.231 1.480 ( -0.011 0.000 -1.347) 1.347 1.555 ( -3.005 0.000 7.596) 8.169 1.960 ( -14.293 0.000 6.390) 15.656 2.100 ( -4.279 0.000 -2.738) 5.080 2.127 ( -0.378 0.000 -2.988) 3.012 2.268 ( 0.533 0.000 0.089) 0.540 2.333 ( -0.607 0.000 -0.223) 0.647 2.395 ( 2.170 0.000 1.827) 2.836 2.637 ( 10.189 0.000 -2.154) 10.415 2.682 ( 1.695 0.000 -2.497) 3.018 2.814 ( 3.398 0.000 0.154) 3.401 2.878 ( 1.924 0.000 -3.566) 4.052 2.960 ( -2.220 0.000 -11.135) 11.354 3.082 ( -0.573 0.000 -2.069) 2.147 3.101 ( 0.167 0.000 -17.899) 17.900 3.331 ( -1.356 0.000 0.451) 1.429 3.383 ( -2.552 0.000 -1.767) 3.103 3.588 ( 1.602 0.000 -1.884) 2.473 3.600 ( 1.030 0.000 -4.623) 4.736 3.856 ( -2.567 0.000 6.114) 6.631 3.878 ( 1.956 0.000 6.723) 7.002 4.131 ( -1.866 0.000 -1.215) 2.227 4.255 ( 0.195 0.000 -3.377) 3.382 4.448 ( -2.803 0.000 5.854) 6.491 4.604 ( -4.199 0.000 6.700) 7.907 4.729 ( 0.851 0.000 4.337) 4.420 5.001 ( 3.016 0.000 -5.427) 6.209 5.306 ( 0.176 0.000 1.208) 1.220 5.533 ( -0.970 0.000 10.389) 10.435 5.983 ( 1.468 0.000 -11.762) 11.853 6.294 ( -0.501 0.000 -10.033) 10.046 12.050 ( -1.623 0.000 15.777) 15.861 12.102 ( 1.940 0.000 12.473) 12.623 13.023 ( -2.100 0.000 -13.261) 13.426 13.216 ( 1.436 0.000 -16.012) 16.076 13.399 ( -0.667 0.000 4.953) 4.997 13.495 ( -0.581 0.000 2.668) 2.730 13.536 ( -0.600 0.000 0.348) 0.694 13.606 ( -0.764 0.000 -0.106) 0.771 13.786 ( 0.796 0.000 -1.144) 1.394 13.866 ( -0.036 0.000 1.002) 1.002 13.883 ( -0.015 0.000 -6.762) 6.762 14.069 ( 1.268 0.000 -6.728) 6.847 15.930 ( 0.866 0.000 27.928) 27.941 16.002 ( 0.733 0.000 29.162) 29.171 17.350 ( -0.428 0.000 -15.780) 15.786 17.662 ( -7.344 0.000 -16.905) 18.431 17.781 ( -2.811 0.000 0.201) 2.818 17.802 ( -1.649 0.000 -1.309) 2.105 17.834 ( -0.891 0.000 0.908) 1.272 17.987 ( -0.351 0.000 -2.573) 2.596 23.647 ( 0.475 0.000 4.015) 4.043 23.848 ( -0.733 0.000 6.957) 6.995 23.947 ( 1.349 0.000 -4.207) 4.418 24.599 ( 1.068 0.000 -15.181) 15.218 25.884 ( 5.699 0.000 0.033) 5.700 26.028 ( 3.619 0.000 -2.803) 4.577 26.072 ( 5.736 0.000 0.676) 5.776 26.165 ( 6.590 0.000 -1.802) 6.832 26.657 ( 0.233 0.000 -0.688) 0.726 26.838 ( 0.599 0.000 -0.812) 1.009 26.863 ( 0.566 0.000 -8.858) 8.876 26.924 ( 1.419 0.000 -3.358) 3.645 27.742 ( -3.845 0.000 12.394) 12.977 28.002 ( -9.214 0.000 7.332) 11.775 28.227 ( -4.597 0.000 5.116) 6.878 28.392 ( -13.256 0.000 1.855) 13.385 35.054 ( -0.459 0.000 2.796) 2.834 35.085 ( -0.060 0.000 2.367) 2.368 35.211 ( -0.129 0.000 -1.041) 1.049 35.218 ( 0.478 0.000 -1.946) 2.004 88.739 ( 1.031 0.000 1.661) 1.955 88.847 ( 1.589 0.000 -1.616) 2.267 89.350 ( -3.189 0.000 8.393) 8.978 90.688 ( -4.808 0.000 -32.977) 33.326 ======================= Grid point 112 (39/72) ======================= q-point: ( 0.18 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.692 ( 9.907 0.000 6.027) 11.596 0.766 ( 13.420 0.000 6.048) 14.719 1.174 ( 6.690 0.000 -0.278) 6.696 1.203 ( 1.941 0.000 -6.471) 6.755 1.214 ( -7.907 0.000 -0.737) 7.942 1.240 ( 2.450 0.000 -3.645) 4.392 1.295 ( 1.679 0.000 -3.113) 3.537 1.395 ( 1.890 0.000 23.858) 23.933 1.467 ( -0.036 0.000 -0.811) 0.812 1.526 ( -0.177 0.000 6.770) 6.773 1.526 ( 5.165 0.000 9.755) 11.038 1.773 ( -5.174 0.000 7.112) 8.795 2.040 ( -1.443 0.000 -3.880) 4.140 2.121 ( -0.421 0.000 -4.631) 4.650 2.284 ( 0.257 0.000 -1.089) 1.118 2.316 ( -0.873 0.000 -1.625) 1.845 2.412 ( 0.298 0.000 0.461) 0.549 2.666 ( -0.047 0.000 0.576) 0.578 2.822 ( 6.498 0.000 -5.897) 8.774 2.848 ( -2.157 0.000 2.193) 3.076 2.907 ( 0.649 0.000 -9.765) 9.787 2.939 ( 2.051 0.000 -7.387) 7.667 3.062 ( -1.533 0.000 -2.285) 2.752 3.107 ( 0.210 0.000 -16.035) 16.036 3.300 ( -1.406 0.000 0.621) 1.537 3.330 ( -2.991 0.000 -1.230) 3.234 3.610 ( 1.004 0.000 1.181) 1.550 3.629 ( 1.817 0.000 -3.021) 3.525 3.790 ( -3.929 0.000 6.032) 7.198 3.920 ( 1.620 0.000 2.244) 2.768 4.087 ( -1.855 0.000 0.806) 2.023 4.261 ( 0.300 0.000 -2.823) 2.839 4.375 ( -4.464 0.000 5.651) 7.202 4.510 ( -5.232 0.000 6.755) 8.544 4.729 ( -0.807 0.000 3.048) 3.153 5.052 ( 1.585 0.000 -8.296) 8.446 5.307 ( -0.120 0.000 3.153) 3.155 5.510 ( -1.161 0.000 10.383) 10.448 6.017 ( 1.792 0.000 -11.625) 11.762 6.282 ( -0.581 0.000 -10.316) 10.332 12.019 ( -1.336 0.000 16.349) 16.404 12.139 ( 1.479 0.000 11.118) 11.216 12.978 ( -2.286 0.000 -13.182) 13.379 13.235 ( 0.204 0.000 -15.477) 15.478 13.387 ( -0.318 0.000 4.934) 4.944 13.481 ( -0.708 0.000 3.191) 3.268 13.520 ( -1.011 0.000 1.031) 1.443 13.590 ( -0.758 0.000 0.788) 1.093 13.799 ( 0.863 0.000 -1.667) 1.877 13.882 ( 1.393 0.000 0.470) 1.471 13.882 ( -0.078 0.000 -7.281) 7.281 14.104 ( 2.216 0.000 -7.176) 7.511 15.954 ( 1.537 0.000 26.873) 26.916 16.022 ( 1.184 0.000 27.792) 27.817 17.339 ( -0.709 0.000 -15.801) 15.817 17.525 ( -6.042 0.000 -13.429) 14.725 17.720 ( -3.204 0.000 0.398) 3.228 17.762 ( -2.301 0.000 -1.698) 2.860 17.800 ( -2.493 0.000 1.234) 2.781 17.959 ( -2.367 0.000 -2.314) 3.311 23.660 ( 0.717 0.000 3.997) 4.061 23.826 ( -1.504 0.000 6.868) 7.030 23.971 ( 0.786 0.000 -4.387) 4.456 24.564 ( -4.820 0.000 -14.615) 15.390 26.033 ( 8.648 0.000 -2.664) 9.049 26.129 ( 6.457 0.000 -2.771) 7.027 26.221 ( 8.914 0.000 0.744) 8.945 26.335 ( 10.247 0.000 -2.361) 10.516 26.663 ( 0.306 0.000 -0.822) 0.877 26.850 ( 0.385 0.000 -0.544) 0.666 26.877 ( 0.907 0.000 -8.820) 8.867 26.960 ( 2.105 0.000 -4.054) 4.568 27.641 ( -6.156 0.000 11.248) 12.822 27.779 ( -12.188 0.000 12.297) 17.313 28.106 ( -7.335 0.000 3.197) 8.001 28.117 ( -13.851 0.000 3.601) 14.312 35.044 ( -0.532 0.000 3.140) 3.184 35.083 ( -0.109 0.000 2.273) 2.276 35.208 ( -0.226 0.000 -1.122) 1.144 35.230 ( 0.802 0.000 -2.271) 2.408 88.766 ( 1.697 0.000 2.034) 2.649 88.889 ( 2.569 0.000 -1.991) 3.250 89.267 ( -5.033 0.000 8.191) 9.614 90.515 ( -12.583 0.000 -30.321) 32.828 ======================= Grid point 113 (40/72) ======================= q-point: ( 0.27 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.899 ( 10.464 0.000 3.322) 10.979 1.009 ( 10.209 0.000 7.953) 12.942 1.068 ( -4.559 0.000 2.251) 5.084 1.278 ( 1.846 0.000 -3.856) 4.275 1.292 ( 4.841 0.000 -6.071) 7.765 1.301 ( 5.104 0.000 -3.871) 6.406 1.333 ( 2.231 0.000 -2.317) 3.217 1.426 ( 0.799 0.000 16.239) 16.259 1.462 ( 0.108 0.000 5.695) 5.696 1.521 ( -0.136 0.000 6.491) 6.492 1.645 ( 6.062 0.000 8.299) 10.277 1.733 ( 0.401 0.000 5.612) 5.626 2.041 ( 1.354 0.000 -3.893) 4.122 2.108 ( -0.789 0.000 -6.293) 6.342 2.273 ( -1.043 0.000 -1.089) 1.508 2.316 ( 1.384 0.000 -2.944) 3.253 2.420 ( 0.525 0.000 0.656) 0.841 2.674 ( 1.005 0.000 -0.823) 1.299 2.765 ( -5.048 0.000 -1.830) 5.370 2.915 ( -0.180 0.000 -10.366) 10.367 2.926 ( 4.433 0.000 -3.025) 5.367 2.988 ( 1.876 0.000 -4.190) 4.591 3.022 ( -2.524 0.000 -2.241) 3.375 3.094 ( -1.612 0.000 -11.343) 11.456 3.265 ( -3.437 0.000 -0.167) 3.441 3.304 ( 2.420 0.000 -1.734) 2.977 3.637 ( 1.632 0.000 2.131) 2.685 3.657 ( 0.219 0.000 -1.031) 1.054 3.719 ( -2.671 0.000 3.893) 4.721 3.911 ( -2.367 0.000 -1.738) 2.936 4.091 ( 1.596 0.000 1.671) 2.311 4.260 ( -0.631 0.000 -2.603) 2.679 4.295 ( -2.510 0.000 5.849) 6.365 4.411 ( -4.531 0.000 6.997) 8.336 4.701 ( -1.883 0.000 2.443) 3.085 5.052 ( -1.743 0.000 -8.378) 8.557 5.295 ( -1.251 0.000 5.275) 5.421 5.495 ( -0.250 0.000 10.370) 10.373 6.042 ( 0.624 0.000 -11.650) 11.667 6.276 ( 0.034 0.000 -10.463) 10.463 12.004 ( -0.109 0.000 15.707) 15.708 12.155 ( 0.206 0.000 11.394) 11.396 12.936 ( -1.985 0.000 -12.871) 13.023 13.223 ( -1.291 0.000 -14.087) 14.146 13.390 ( 0.567 0.000 4.360) 4.397 13.470 ( -0.349 0.000 3.714) 3.730 13.500 ( -0.934 0.000 1.720) 1.957 13.579 ( -0.443 0.000 0.527) 0.689 13.825 ( 1.700 0.000 -1.859) 2.519 13.881 ( -0.001 0.000 -8.027) 8.027 13.908 ( 1.101 0.000 0.177) 1.115 14.148 ( 2.168 0.000 -7.618) 7.920 15.987 ( 1.856 0.000 25.511) 25.578 16.045 ( 1.175 0.000 26.109) 26.135 17.324 ( -0.750 0.000 -15.730) 15.748 17.431 ( -3.689 0.000 -13.244) 13.748 17.663 ( -2.558 0.000 0.485) 2.603 17.720 ( -1.885 0.000 -1.745) 2.569 17.743 ( -3.086 0.000 1.526) 3.442 17.900 ( -3.513 0.000 -1.885) 3.987 23.674 ( 0.758 0.000 3.831) 3.906 23.791 ( -1.936 0.000 6.567) 6.846 23.973 ( -0.554 0.000 -4.220) 4.256 24.431 ( -8.027 0.000 -11.398) 13.941 26.195 ( 7.556 0.000 -3.275) 8.235 26.266 ( 7.138 0.000 -2.723) 7.640 26.399 ( 8.737 0.000 0.997) 8.793 26.540 ( 10.061 0.000 -2.670) 10.409 26.667 ( 0.117 0.000 -0.942) 0.949 26.845 ( -0.814 0.000 0.025) 0.814 26.902 ( 1.686 0.000 -8.754) 8.915 27.000 ( 1.856 0.000 -5.150) 5.474 27.517 ( -6.152 0.000 10.004) 11.744 27.567 ( -9.038 0.000 12.980) 15.816 27.867 ( -11.393 0.000 2.813) 11.735 27.958 ( -7.359 0.000 1.103) 7.441 35.035 ( -0.451 0.000 3.433) 3.463 35.081 ( -0.134 0.000 2.158) 2.162 35.203 ( -0.260 0.000 -1.236) 1.263 35.247 ( 0.874 0.000 -2.698) 2.836 88.802 ( 1.943 0.000 2.235) 2.961 88.942 ( 2.670 0.000 -2.504) 3.661 89.164 ( -5.218 0.000 7.719) 9.318 90.234 ( -15.009 0.000 -23.903) 28.225 ======================= Grid point 114 (41/72) ======================= q-point: ( 0.36 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.002 ( -0.891 0.000 2.154) 2.331 1.087 ( 6.257 0.000 0.488) 6.275 1.152 ( 4.714 0.000 6.403) 7.951 1.312 ( 1.870 0.000 -3.324) 3.814 1.361 ( 0.955 0.000 -0.869) 1.291 1.368 ( 2.221 0.000 -1.747) 2.825 1.394 ( 4.259 0.000 -1.598) 4.549 1.420 ( -0.437 0.000 4.253) 4.275 1.478 ( 0.669 0.000 22.664) 22.673 1.522 ( 0.256 0.000 6.013) 6.018 1.712 ( -0.173 0.000 6.608) 6.610 1.789 ( 5.166 0.000 0.937) 5.251 2.079 ( 2.012 0.000 -3.824) 4.321 2.096 ( -0.390 0.000 -8.044) 8.054 2.259 ( -0.072 0.000 0.032) 0.079 2.376 ( 4.210 0.000 -2.842) 5.080 2.428 ( 0.174 0.000 2.676) 2.681 2.672 ( -4.113 0.000 -2.225) 4.676 2.702 ( 1.592 0.000 -1.945) 2.513 2.895 ( -1.838 0.000 -10.011) 10.178 2.970 ( -2.449 0.000 -1.849) 3.069 2.996 ( -0.688 0.000 -0.941) 1.166 2.998 ( 2.793 0.000 -1.401) 3.125 3.074 ( 0.083 0.000 -11.711) 11.712 3.208 ( -2.189 0.000 1.851) 2.866 3.390 ( 5.741 0.000 -3.940) 6.963 3.620 ( -2.808 0.000 1.720) 3.292 3.663 ( 0.816 0.000 1.125) 1.390 3.701 ( -0.376 0.000 -0.555) 0.670 3.861 ( -2.169 0.000 -2.569) 3.362 4.072 ( -3.513 0.000 1.500) 3.819 4.232 ( -1.892 0.000 -2.900) 3.463 4.342 ( -2.518 0.000 7.898) 8.290 4.345 ( 7.377 0.000 3.606) 8.211 4.663 ( -1.867 0.000 2.195) 2.881 4.982 ( -5.301 0.000 -7.415) 9.115 5.263 ( -1.725 0.000 6.573) 6.796 5.499 ( 0.451 0.000 10.635) 10.644 6.042 ( -0.528 0.000 -11.858) 11.870 6.283 ( 0.577 0.000 -10.356) 10.372 12.012 ( 0.803 0.000 13.862) 13.885 12.150 ( -0.620 0.000 12.885) 12.900 12.903 ( -1.398 0.000 -12.583) 12.660 13.195 ( -1.373 0.000 -12.894) 12.966 13.404 ( 0.738 0.000 4.156) 4.221 13.467 ( -0.039 0.000 4.036) 4.036 13.485 ( -0.530 0.000 1.933) 2.004 13.573 ( -0.189 0.000 0.249) 0.313 13.861 ( 1.865 0.000 -1.407) 2.336 13.883 ( 0.110 0.000 -8.628) 8.629 13.921 ( 0.222 0.000 -0.187) 0.290 14.184 ( 1.376 0.000 -7.994) 8.112 16.023 ( 1.676 0.000 24.353) 24.411 16.064 ( 0.701 0.000 24.582) 24.592 17.311 ( -0.539 0.000 -15.424) 15.433 17.376 ( -2.088 0.000 -13.828) 13.985 17.624 ( -1.422 0.000 0.556) 1.527 17.686 ( -2.604 0.000 1.577) 3.045 17.694 ( -0.680 0.000 -1.783) 1.909 17.830 ( -3.442 0.000 -1.631) 3.809 23.690 ( 0.836 0.000 3.507) 3.605 23.755 ( -1.588 0.000 6.049) 6.254 23.955 ( -1.121 0.000 -3.749) 3.913 24.277 ( -7.139 0.000 -8.500) 11.100 26.319 ( 4.998 0.000 -2.787) 5.722 26.393 ( 5.506 0.000 -2.809) 6.181 26.544 ( 5.871 0.000 1.514) 6.063 26.666 ( -0.233 0.000 -1.034) 1.060 26.700 ( 5.419 0.000 -1.601) 5.651 26.831 ( -0.061 0.000 -1.289) 1.291 26.943 ( 2.643 0.000 -8.414) 8.819 27.029 ( 1.084 0.000 -6.368) 6.459 27.414 ( -4.171 0.000 9.109) 10.019 27.422 ( -6.173 0.000 11.961) 13.460 27.685 ( -6.980 0.000 2.105) 7.290 27.833 ( -5.090 0.000 -0.392) 5.105 35.027 ( -0.301 0.000 3.681) 3.693 35.078 ( -0.116 0.000 2.055) 2.058 35.198 ( -0.208 0.000 -1.349) 1.365 35.263 ( 0.671 0.000 -3.088) 3.160 88.840 ( 1.906 0.000 1.962) 2.736 88.988 ( 1.997 0.000 -2.984) 3.590 89.071 ( -4.198 0.000 7.360) 8.473 89.968 ( -11.360 0.000 -18.299) 21.538 ======================= Grid point 115 (42/72) ======================= q-point: ( 0.45 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.988 ( -0.374 0.000 1.448) 1.495 1.168 ( 1.931 0.000 -1.721) 2.586 1.209 ( 1.371 0.000 2.054) 2.470 1.345 ( 1.124 0.000 -5.183) 5.303 1.359 ( -0.473 0.000 -2.619) 2.662 1.394 ( 0.547 0.000 0.026) 0.547 1.429 ( 1.462 0.000 15.202) 15.272 1.461 ( 1.945 0.000 1.031) 2.201 1.469 ( -1.634 0.000 22.461) 22.521 1.530 ( 0.403 0.000 4.914) 4.930 1.694 ( -0.787 0.000 7.911) 7.950 1.868 ( 2.299 0.000 -1.892) 2.977 2.091 ( -0.112 0.000 -8.945) 8.945 2.105 ( 0.619 0.000 -4.486) 4.529 2.272 ( 0.907 0.000 2.120) 2.306 2.427 ( -0.182 0.000 4.259) 4.263 2.447 ( 2.269 0.000 -1.603) 2.779 2.613 ( -1.685 0.000 -1.901) 2.541 2.727 ( 0.768 0.000 -2.892) 2.992 2.858 ( -1.315 0.000 -7.681) 7.792 2.935 ( -0.985 0.000 -1.540) 1.828 2.986 ( -0.199 0.000 -0.829) 0.852 3.033 ( 0.820 0.000 -1.134) 1.399 3.081 ( 0.298 0.000 -13.057) 13.060 3.184 ( -0.386 0.000 3.872) 3.891 3.503 ( 5.079 0.000 -4.484) 6.775 3.571 ( -2.350 0.000 -1.214) 2.645 3.669 ( 0.018 0.000 -0.547) 0.548 3.681 ( -1.280 0.000 0.499) 1.374 3.834 ( -0.604 0.000 -2.823) 2.887 4.008 ( -2.122 0.000 2.560) 3.325 4.204 ( -0.755 0.000 -3.716) 3.792 4.306 ( -1.119 0.000 9.469) 9.535 4.509 ( 7.158 0.000 1.201) 7.258 4.636 ( -0.761 0.000 1.858) 2.008 4.862 ( -5.629 0.000 -6.894) 8.900 5.237 ( -0.762 0.000 7.014) 7.056 5.507 ( 0.262 0.000 10.975) 10.979 6.031 ( -0.388 0.000 -12.043) 12.050 6.293 ( 0.311 0.000 -10.207) 10.212 12.028 ( 0.581 0.000 11.635) 11.650 12.137 ( -0.475 0.000 14.800) 14.807 12.884 ( -0.507 0.000 -12.447) 12.457 13.175 ( -0.548 0.000 -12.343) 12.355 13.415 ( 0.321 0.000 4.197) 4.209 13.467 ( 0.020 0.000 4.286) 4.286 13.479 ( -0.157 0.000 1.967) 1.973 13.570 ( -0.049 0.000 0.170) 0.177 13.885 ( 0.070 0.000 -8.935) 8.935 13.894 ( 1.390 0.000 -0.068) 1.392 13.917 ( -0.640 0.000 -1.357) 1.500 14.201 ( 0.443 0.000 -8.227) 8.239 16.049 ( 0.831 0.000 23.870) 23.884 16.072 ( 0.071 0.000 23.517) 23.517 17.304 ( -0.184 0.000 -14.933) 14.934 17.348 ( -0.721 0.000 -14.412) 14.430 17.607 ( -0.316 0.000 0.702) 0.769 17.648 ( -1.136 0.000 1.425) 1.822 17.692 ( 0.260 0.000 -1.848) 1.866 17.776 ( -1.775 0.000 -1.535) 2.347 23.704 ( 0.489 0.000 3.202) 3.239 23.733 ( -0.601 0.000 5.637) 5.669 23.937 ( -0.544 0.000 -3.360) 3.404 24.174 ( -2.940 0.000 -6.818) 7.425 26.386 ( 1.745 0.000 -2.391) 2.960 26.470 ( 2.142 0.000 -3.026) 3.708 26.621 ( 1.896 0.000 2.287) 2.971 26.661 ( -0.199 0.000 -1.351) 1.365 26.745 ( 0.324 0.000 1.820) 1.849 26.848 ( 0.972 0.000 -5.888) 5.968 26.998 ( 2.252 0.000 -8.879) 9.160 27.043 ( 0.335 0.000 -7.201) 7.209 27.326 ( -3.078 0.000 12.791) 13.156 27.359 ( -1.398 0.000 8.694) 8.805 27.597 ( -2.089 0.000 1.768) 2.736 27.766 ( -1.753 0.000 -1.075) 2.057 35.023 ( -0.106 0.000 3.829) 3.831 35.077 ( -0.046 0.000 1.994) 1.995 35.195 ( -0.079 0.000 -1.420) 1.422 35.272 ( 0.251 0.000 -3.319) 3.328 88.872 ( 1.156 0.000 1.006) 1.533 89.007 ( -1.969 0.000 7.804) 8.048 89.016 ( 0.752 0.000 -3.266) 3.351 89.813 ( -4.169 0.000 -15.313) 15.870 ======================= Grid point 121 (43/72) ======================= q-point: ( 0.00 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.584 ( 0.000 8.681 9.649) 12.979 0.679 ( 0.000 14.664 7.664) 16.546 0.977 ( 0.000 -3.829 2.946) 4.831 1.146 ( 0.000 0.586 -6.743) 6.768 1.199 ( 0.000 2.807 7.390) 7.905 1.253 ( 0.000 -0.385 -3.466) 3.487 1.301 ( 0.000 -4.457 14.607) 15.272 1.398 ( 0.000 -0.133 10.398) 10.398 1.402 ( 0.000 -1.856 4.706) 5.059 1.463 ( 0.000 -4.590 0.788) 4.657 1.626 ( 0.000 3.645 6.477) 7.432 1.982 ( 0.000 -11.814 3.917) 12.447 2.109 ( 0.000 -0.718 -2.918) 3.005 2.145 ( 0.000 -3.962 1.296) 4.168 2.334 ( 0.000 0.735 0.478) 0.877 2.371 ( 0.000 4.086 -0.874) 4.178 2.373 ( 0.000 -0.079 3.611) 3.612 2.448 ( 0.000 5.896 2.381) 6.359 2.638 ( 0.000 -2.539 2.040) 3.257 2.747 ( 0.000 -2.676 2.568) 3.708 2.997 ( 0.000 1.290 -13.296) 13.358 3.024 ( 0.000 6.279 -10.386) 12.137 3.102 ( 0.000 0.999 -16.910) 16.940 3.106 ( 0.000 1.424 -2.923) 3.251 3.359 ( 0.000 2.058 -1.028) 2.300 3.442 ( 0.000 2.004 -3.282) 3.845 3.518 ( 0.000 -3.116 -4.040) 5.102 3.564 ( 0.000 -2.621 -5.423) 6.023 3.865 ( 0.000 0.585 7.892) 7.914 3.881 ( 0.000 -0.049 6.153) 6.154 4.174 ( 0.000 1.840 -1.956) 2.685 4.244 ( 0.000 -0.882 -3.330) 3.445 4.530 ( 0.000 4.430 5.284) 6.896 4.693 ( 0.000 -1.584 4.915) 5.164 4.712 ( 0.000 4.434 6.219) 7.637 4.931 ( 0.000 -3.230 -0.696) 3.304 5.378 ( 0.000 4.937 -2.226) 5.416 5.510 ( 0.000 -2.444 7.997) 8.362 6.020 ( 0.000 4.931 -12.057) 13.027 6.266 ( 0.000 -3.201 -10.901) 11.361 12.060 ( 0.000 -0.737 14.851) 14.869 12.069 ( 0.000 -0.599 14.084) 14.097 13.059 ( 0.000 1.090 -13.554) 13.597 13.162 ( 0.000 -2.831 -15.931) 16.181 13.421 ( 0.000 1.503 4.942) 5.165 13.498 ( 0.000 -0.487 2.450) 2.498 13.541 ( 0.000 -0.049 0.377) 0.380 13.586 ( 0.000 -2.301 0.320) 2.323 13.796 ( 0.000 1.622 -0.015) 1.622 13.856 ( 0.000 -1.064 1.066) 1.507 13.923 ( 0.000 3.275 -7.072) 7.794 14.050 ( 0.000 -1.051 -6.788) 6.869 15.929 ( 0.000 0.737 28.353) 28.362 15.981 ( 0.000 -1.140 29.274) 29.296 17.363 ( 0.000 0.994 -15.183) 15.216 17.566 ( 0.000 -9.386 -13.247) 16.235 17.822 ( 0.000 0.435 -0.520) 0.677 17.837 ( 0.000 -0.072 0.752) 0.756 17.921 ( 0.000 3.400 -5.191) 6.205 17.980 ( 0.000 -0.334 -1.856) 1.886 23.676 ( 0.000 2.902 4.588) 5.428 23.826 ( 0.000 -2.517 6.759) 7.212 24.090 ( 0.000 12.081 -9.539) 15.393 24.519 ( 0.000 -5.023 -13.356) 14.270 25.854 ( 0.000 2.256 1.502) 2.710 25.983 ( 0.000 -2.495 1.034) 2.701 26.015 ( 0.000 1.786 -2.871) 3.381 26.089 ( 0.000 -0.821 -1.892) 2.063 26.667 ( 0.000 1.231 -0.107) 1.235 26.792 ( 0.000 -3.236 0.421) 3.264 26.862 ( 0.000 0.543 -7.174) 7.195 26.902 ( 0.000 -0.766 -2.952) 3.050 27.835 ( 0.000 4.806 11.778) 12.721 28.120 ( 0.000 2.339 4.951) 5.476 28.191 ( 0.000 -7.808 7.085) 10.543 28.380 ( 0.000 -10.554 4.451) 11.455 35.060 ( 0.000 0.154 2.720) 2.725 35.080 ( 0.000 -0.469 2.490) 2.533 35.213 ( 0.000 0.012 -1.144) 1.144 35.213 ( 0.000 0.004 -1.718) 1.718 88.851 ( 0.000 8.490 0.108) 8.490 89.294 ( 0.000 -7.706 7.212) 10.554 89.353 ( 0.000 39.817 -21.586) 45.291 90.594 ( 0.000 -12.485 -33.616) 35.860 ======================= Grid point 122 (44/72) ======================= q-point: ( 0.09 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.537 ( -1.150 7.415 10.409) 12.832 0.782 ( 7.668 11.559 5.741) 15.012 1.000 ( 1.858 -5.361 3.202) 6.516 1.159 ( 1.191 -0.039 -6.021) 6.138 1.210 ( 1.333 2.261 2.925) 3.929 1.263 ( 0.768 -0.448 -3.825) 3.926 1.310 ( 0.908 -3.548 10.443) 11.067 1.397 ( -0.338 -0.571 13.700) 13.716 1.423 ( 1.429 -1.190 3.545) 4.003 1.439 ( -0.521 -2.252 3.530) 4.219 1.610 ( -1.046 4.546 6.132) 7.705 1.909 ( -7.153 -6.055 7.568) 12.046 2.041 ( -4.993 -1.924 -2.482) 5.899 2.106 ( -1.066 -1.958 -2.420) 3.291 2.303 ( 0.166 1.823 -0.452) 1.886 2.338 ( -1.690 3.466 -1.450) 4.120 2.411 ( 0.266 -0.940 1.340) 1.658 2.589 ( 9.078 -0.355 1.672) 9.238 2.634 ( -0.425 -2.636 1.359) 2.996 2.789 ( 3.521 -2.495 2.635) 5.056 2.978 ( -1.946 1.859 -12.734) 13.015 3.035 ( 0.940 4.106 -9.116) 10.042 3.078 ( -1.301 2.023 -11.027) 11.287 3.119 ( 0.296 1.091 -8.755) 8.827 3.345 ( -1.327 1.970 -0.238) 2.387 3.406 ( -2.479 1.655 -2.463) 3.867 3.537 ( 0.843 -3.071 -3.305) 4.590 3.578 ( 1.112 -2.934 -4.616) 5.581 3.854 ( -1.553 0.650 6.738) 6.945 3.890 ( 1.499 0.261 6.186) 6.370 4.157 ( -1.739 1.991 -1.571) 3.075 4.240 ( -0.363 -1.268 -3.073) 3.345 4.501 ( -2.839 4.346 5.420) 7.505 4.630 ( -4.255 0.980 6.598) 7.912 4.744 ( 0.976 1.986 3.818) 4.412 4.950 ( 1.546 -4.359 -2.164) 5.106 5.373 ( -0.424 4.536 -0.829) 4.631 5.506 ( -0.507 -2.126 7.667) 7.973 6.032 ( 1.128 4.539 -11.982) 12.863 6.261 ( -0.437 -3.113 -10.920) 11.363 12.045 ( -0.994 -0.121 15.621) 15.653 12.087 ( 1.291 -1.270 12.967) 13.093 13.046 ( -1.033 2.076 -13.867) 14.060 13.183 ( 1.580 -2.890 -15.991) 16.327 13.412 ( -0.810 1.281 5.008) 5.233 13.486 ( -1.094 -0.926 2.783) 3.131 13.538 ( -0.217 0.263 0.587) 0.679 13.585 ( -0.158 -1.737 0.470) 1.806 13.796 ( 0.007 1.288 -0.148) 1.296 13.856 ( 0.270 -0.800 0.895) 1.231 13.926 ( 0.262 3.243 -7.151) 7.856 14.055 ( 0.689 -1.451 -6.920) 7.104 15.938 ( 0.877 0.742 27.952) 27.975 15.989 ( 0.770 -1.108 28.786) 28.818 17.358 ( -0.449 0.943 -15.237) 15.272 17.532 ( -3.130 -7.555 -13.193) 15.522 17.790 ( -2.893 0.714 0.033) 2.980 17.819 ( -1.675 -0.220 0.827) 1.881 17.888 ( -2.743 3.473 -3.266) 5.501 17.976 ( -0.832 -0.931 -2.460) 2.759 23.680 ( 0.303 2.763 4.599) 5.374 23.823 ( -0.442 -2.363 6.812) 7.224 24.087 ( -0.248 11.168 -8.477) 14.023 24.534 ( 0.326 -5.975 -14.753) 15.920 25.908 ( 5.356 2.123 0.386) 5.774 26.037 ( 5.237 -2.383 0.731) 5.800 26.060 ( 4.537 2.116 -2.949) 5.810 26.158 ( 6.625 -0.942 -2.442) 7.123 26.670 ( 0.341 1.326 -0.139) 1.376 26.798 ( 0.599 -3.284 0.425) 3.366 26.868 ( 0.600 0.692 -7.028) 7.087 26.917 ( 1.477 -0.833 -3.346) 3.752 27.792 ( -4.328 4.387 11.455) 13.007 28.019 ( -9.415 0.914 8.175) 12.502 28.152 ( -4.220 -6.134 5.585) 9.308 28.277 ( -9.166 -7.451 4.951) 12.808 35.057 ( -0.333 0.254 2.835) 2.866 35.079 ( -0.098 -0.500 2.475) 2.526 35.212 ( -0.026 0.097 -1.194) 1.199 35.217 ( 0.399 -0.066 -1.828) 1.872 88.844 ( -0.623 7.882 0.901) 7.957 89.213 ( -5.678 6.706 1.442) 8.904 89.356 ( -1.230 21.527 -10.469) 23.970 90.539 ( -6.169 -13.958 -33.317) 36.646 ======================= Grid point 123 (45/72) ======================= q-point: ( 0.18 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.610 ( 8.729 0.792 7.192) 11.338 0.929 ( 5.317 1.474 4.165) 6.913 1.027 ( 2.131 -1.887 4.973) 5.730 1.193 ( 2.772 0.037 -5.351) 6.026 1.248 ( 2.228 -0.667 -3.678) 4.352 1.293 ( 2.968 2.837 -4.643) 6.198 1.341 ( 1.964 1.096 4.870) 5.364 1.379 ( -0.296 -1.785 12.817) 12.944 1.445 ( 1.357 0.486 0.232) 1.460 1.501 ( 4.770 -0.934 10.923) 11.956 1.598 ( -0.077 4.315 6.336) 7.666 1.782 ( -4.577 -0.106 8.237) 9.423 1.985 ( -0.934 -3.439 -4.135) 5.458 2.083 ( -1.161 -3.439 -4.205) 5.555 2.306 ( -0.937 3.698 -1.273) 4.022 2.313 ( -0.131 -0.262 -2.355) 2.374 2.412 ( 0.213 -0.806 -0.086) 0.838 2.620 ( -0.668 -4.613 -1.932) 5.046 2.736 ( 5.544 -1.167 2.799) 6.319 2.849 ( 1.869 -1.380 3.203) 3.957 2.931 ( -2.228 1.875 -13.960) 14.260 3.048 ( -0.354 -1.596 -8.841) 8.991 3.061 ( -0.050 5.629 -6.504) 8.602 3.114 ( -0.855 0.753 -9.589) 9.656 3.318 ( -1.000 2.163 0.794) 2.512 3.358 ( -2.572 2.129 -1.369) 3.609 3.548 ( 0.473 -3.699 -0.771) 3.808 3.595 ( 0.480 -4.135 -2.667) 4.943 3.818 ( -1.662 2.959 5.721) 6.652 3.932 ( 2.409 -0.097 3.485) 4.238 4.110 ( -2.790 2.029 -0.601) 3.502 4.229 ( -0.893 -2.372 -2.414) 3.501 4.430 ( -4.032 4.367 5.540) 8.125 4.540 ( -4.758 1.680 7.158) 8.757 4.743 ( -0.978 1.663 1.994) 2.774 4.974 ( 0.622 -6.177 -4.109) 7.445 5.363 ( -0.579 3.948 1.807) 4.380 5.492 ( -0.811 -1.618 7.580) 7.793 6.058 ( 1.351 3.682 -11.821) 12.455 6.251 ( -0.482 -2.878 -10.954) 11.336 12.027 ( -0.742 0.858 15.962) 16.002 12.111 ( 0.987 -2.207 12.180) 12.417 13.022 ( -1.506 3.620 -13.973) 14.513 13.204 ( 0.291 -2.903 -15.852) 16.118 13.397 ( -0.472 0.929 4.895) 5.005 13.462 ( -1.190 -1.493 3.621) 4.093 13.532 ( -0.414 0.891 1.006) 1.406 13.579 ( -0.419 -1.007 0.635) 1.262 13.798 ( 0.211 0.769 -0.446) 0.913 13.869 ( 0.884 -1.160 0.517) 1.548 13.933 ( 0.592 3.632 -7.627) 8.468 14.081 ( 1.910 -2.094 -7.390) 7.915 15.962 ( 1.532 0.739 26.885) 26.939 16.010 ( 1.280 -0.999 27.519) 27.567 17.346 ( -0.760 0.810 -15.345) 15.385 17.462 ( -3.561 -4.312 -13.160) 14.299 17.727 ( -3.219 0.872 0.661) 3.400 17.777 ( -2.548 -0.508 1.007) 2.787 17.827 ( -3.348 3.010 -1.982) 4.920 17.942 ( -2.619 -1.570 -2.242) 3.788 23.687 ( 0.383 2.334 4.538) 5.117 23.807 ( -1.149 -1.893 6.763) 7.116 24.077 ( -0.958 8.987 -7.109) 11.499 24.494 ( -4.520 -6.299 -13.785) 15.816 26.045 ( 8.001 1.456 -1.238) 8.226 26.168 ( 7.637 -0.096 -1.196) 7.730 26.187 ( 8.171 0.598 -1.836) 8.396 26.327 ( 10.047 -1.285 -3.511) 10.720 26.679 ( 0.533 1.598 -0.175) 1.694 26.810 ( 0.452 -3.213 0.463) 3.277 26.886 ( 1.280 1.079 -6.911) 7.111 26.954 ( 2.107 -0.944 -4.151) 4.750 27.675 ( -7.306 3.094 11.060) 13.612 27.801 ( -11.558 1.290 11.354) 16.253 28.024 ( -8.914 -5.002 4.164) 11.036 28.084 ( -9.287 -3.423 3.543) 10.513 35.049 ( -0.452 0.402 3.056) 3.115 35.076 ( -0.185 -0.589 2.441) 2.518 35.212 ( -0.037 0.338 -1.329) 1.372 35.228 ( 0.677 -0.248 -2.131) 2.249 88.834 ( -0.258 6.147 2.394) 6.601 89.116 ( -3.955 4.539 3.950) 7.200 89.306 ( -3.421 16.201 -6.538) 17.802 90.350 ( -12.548 -14.979 -28.784) 34.790 ======================= Grid point 124 (46/72) ======================= q-point: ( 0.27 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.826 ( 11.784 -2.614 4.022) 12.723 0.954 ( 0.455 -6.291 3.334) 7.135 1.140 ( 6.489 6.796 8.581) 12.725 1.268 ( 4.525 -0.284 -7.339) 8.627 1.298 ( 2.847 -0.313 -5.095) 5.845 1.349 ( 1.862 2.064 -2.665) 3.851 1.381 ( 2.448 2.532 -0.916) 3.639 1.401 ( 2.209 -3.570 18.028) 18.510 1.462 ( 0.196 3.379 0.633) 3.444 1.564 ( 0.596 2.660 8.678) 9.096 1.634 ( 4.283 -0.896 5.172) 6.774 1.731 ( -1.146 -0.473 7.739) 7.838 2.001 ( 2.347 -2.842 -4.721) 5.990 2.068 ( -0.181 -3.249 -5.918) 6.753 2.289 ( -0.697 2.512 -0.774) 2.719 2.317 ( 1.050 -0.221 -2.557) 2.773 2.422 ( 0.737 0.035 -0.986) 1.232 2.613 ( -0.083 -5.321 -2.887) 6.055 2.779 ( -1.355 0.839 0.205) 1.607 2.879 ( 2.552 0.526 1.208) 2.872 2.910 ( -0.639 -1.478 -11.579) 11.691 3.025 ( -1.779 -0.541 -5.066) 5.397 3.059 ( -0.554 2.964 -3.534) 4.645 3.087 ( -1.633 0.000 -10.374) 10.502 3.302 ( -2.756 2.951 0.359) 4.053 3.326 ( 1.814 2.040 -0.194) 2.737 3.561 ( 0.819 -4.286 0.641) 4.411 3.591 ( -0.956 -5.047 -0.194) 5.141 3.801 ( -0.060 5.372 2.712) 6.018 3.958 ( -0.498 2.145 -0.256) 2.217 4.070 ( -0.973 -0.818 0.381) 1.327 4.204 ( -1.526 -3.429 -1.740) 4.137 4.362 ( -2.220 4.364 5.396) 7.286 4.452 ( -4.073 2.480 7.512) 8.898 4.713 ( -1.838 1.552 1.159) 2.670 4.967 ( -1.527 -6.858 -4.859) 8.542 5.346 ( -1.260 3.829 4.192) 5.816 5.480 ( -0.332 -1.493 8.026) 8.170 6.077 ( 0.521 3.104 -11.732) 12.146 6.246 ( 0.007 -2.724 -10.911) 11.246 12.019 ( -0.006 1.374 15.394) 15.455 12.123 ( 0.222 -2.567 12.396) 12.661 12.988 ( -1.891 4.278 -13.470) 14.259 13.191 ( -1.418 -2.994 -14.574) 14.945 13.398 ( 0.476 0.681 4.285) 4.365 13.447 ( -0.315 -1.409 3.827) 4.091 13.523 ( -0.512 1.359 1.463) 2.061 13.571 ( -0.340 -0.692 0.494) 0.915 13.805 ( 0.508 -0.091 -0.800) 0.952 13.881 ( 0.237 -1.859 0.411) 1.919 13.954 ( 1.501 4.388 -8.094) 9.328 14.123 ( 2.170 -2.324 -7.972) 8.583 15.995 ( 1.802 0.680 25.519) 25.592 16.036 ( 1.324 -0.803 25.938) 25.984 17.330 ( -0.821 0.640 -15.369) 15.404 17.401 ( -2.608 -2.230 -13.520) 13.948 17.671 ( -2.452 0.839 0.767) 2.703 17.725 ( -2.653 -0.857 1.271) 3.064 17.763 ( -2.999 2.634 -1.686) 4.333 17.880 ( -3.507 -1.769 -1.880) 4.355 23.694 ( 0.337 1.690 4.298) 4.631 23.779 ( -1.607 -1.249 6.368) 6.685 24.047 ( -2.014 6.460 -5.855) 8.948 24.373 ( -7.246 -5.213 -10.736) 13.962 26.200 ( 7.524 1.205 -1.523) 7.771 26.319 ( 7.477 2.192 -2.681) 8.240 26.354 ( 8.289 -1.511 -0.625) 8.449 26.522 ( 9.021 -2.294 -4.150) 10.192 26.692 ( 0.917 2.168 -0.116) 2.357 26.813 ( -0.199 -2.576 0.446) 2.622 26.916 ( 1.769 1.377 -6.903) 7.258 26.994 ( 1.840 -0.954 -5.183) 5.582 27.524 ( -7.521 1.429 11.360) 13.699 27.599 ( -8.918 1.379 10.303) 13.696 27.835 ( -9.257 -1.731 3.078) 9.908 27.925 ( -7.263 -2.913 1.365) 7.944 35.040 ( -0.425 0.480 3.291) 3.352 35.072 ( -0.232 -0.717 2.409) 2.524 35.211 ( -0.031 0.676 -1.516) 1.660 35.242 ( 0.745 -0.475 -2.528) 2.678 88.837 ( 0.509 3.936 3.202) 5.099 89.055 ( -2.590 -0.290 6.007) 6.548 89.238 ( -3.249 14.829 -5.916) 16.293 90.084 ( -13.693 -13.381 -22.006) 29.169 ======================= Grid point 125 (47/72) ======================= q-point: ( 0.36 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.981 ( 2.021 -1.147 2.286) 3.259 1.026 ( 7.818 -2.929 2.088) 8.606 1.233 ( 3.249 4.466 4.504) 7.126 1.333 ( 1.459 0.514 -5.035) 5.267 1.369 ( 4.115 0.578 -1.382) 4.379 1.383 ( 1.837 1.425 -1.602) 2.824 1.420 ( 1.362 0.334 4.450) 4.666 1.445 ( 1.874 -1.571 14.639) 14.842 1.457 ( -0.235 4.610 5.770) 7.389 1.560 ( -0.514 2.922 8.441) 8.947 1.699 ( -0.745 -1.712 6.039) 6.321 1.730 ( 3.174 -4.585 1.671) 5.822 2.052 ( 2.028 -2.001 -5.383) 6.090 2.075 ( 0.706 -1.733 -6.633) 6.892 2.287 ( 0.836 2.819 0.378) 2.965 2.365 ( 3.429 -0.966 -1.369) 3.816 2.438 ( 0.886 0.837 -0.850) 1.487 2.606 ( -0.930 -4.716 -3.577) 5.992 2.748 ( -0.706 2.836 -1.578) 3.321 2.883 ( -1.878 -1.418 -9.692) 9.973 2.936 ( 2.850 -1.134 0.591) 3.124 2.982 ( -2.312 0.569 -1.628) 2.884 3.034 ( -1.620 0.507 -2.304) 2.862 3.070 ( -0.284 -0.560 -10.882) 10.900 3.253 ( -1.999 3.802 2.503) 4.971 3.390 ( 4.223 -0.255 -1.389) 4.453 3.563 ( -1.607 -3.899 0.111) 4.218 3.577 ( 0.810 -3.910 0.077) 3.994 3.802 ( -0.309 5.490 0.314) 5.508 3.926 ( -1.918 4.394 -1.785) 5.116 4.032 ( -3.399 -2.777 0.680) 4.441 4.178 ( -1.281 -4.209 -2.809) 5.220 4.375 ( 1.851 2.257 5.576) 6.294 4.388 ( -0.588 2.681 6.894) 7.420 4.681 ( -1.130 2.099 0.944) 2.564 4.913 ( -3.883 -5.684 -5.069) 8.549 5.317 ( -1.507 4.238 5.819) 7.355 5.478 ( 0.105 -1.932 8.790) 9.000 6.078 ( -0.310 3.203 -11.799) 12.230 6.251 ( 0.426 -2.873 -10.750) 11.135 12.025 ( 0.562 1.224 13.985) 14.050 12.121 ( -0.347 -2.335 13.356) 13.564 12.953 ( -1.554 4.219 -12.922) 13.682 13.160 ( -1.546 -3.208 -13.250) 13.720 13.411 ( 0.719 0.585 3.951) 4.059 13.446 ( 0.162 -0.975 3.604) 3.737 13.514 ( -0.353 1.595 1.760) 2.401 13.566 ( -0.178 -0.630 0.380) 0.757 13.816 ( 0.577 -1.000 -1.418) 1.829 13.881 ( -0.201 -2.127 0.976) 2.349 13.985 ( 1.445 4.861 -8.331) 9.753 14.159 ( 1.481 -2.237 -8.436) 8.852 16.029 ( 1.567 0.528 24.342) 24.399 16.058 ( 0.880 -0.532 24.505) 24.527 17.316 ( -0.600 0.485 -15.166) 15.186 17.360 ( -1.608 -1.203 -13.991) 14.135 17.633 ( -1.372 0.795 0.693) 1.731 17.676 ( -2.227 -0.793 1.412) 2.754 17.717 ( -1.556 1.932 -1.748) 3.034 17.812 ( -3.237 -1.559 -1.647) 3.952 23.701 ( 0.422 0.975 3.902) 4.044 23.749 ( -1.358 -0.659 5.750) 5.945 24.005 ( -2.069 4.388 -4.705) 6.758 24.234 ( -6.396 -3.803 -8.000) 10.925 26.328 ( 5.315 1.451 -1.373) 5.678 26.448 ( 5.360 3.191 -3.214) 7.017 26.493 ( 5.615 -2.925 0.319) 6.339 26.637 ( 2.180 -2.382 -2.670) 4.190 26.731 ( 2.923 1.898 -0.468) 3.516 26.812 ( 0.733 -1.651 -1.147) 2.140 26.953 ( 1.976 1.126 -7.022) 7.381 27.022 ( 1.046 -0.876 -6.253) 6.400 27.400 ( -4.964 0.401 11.288) 12.338 27.450 ( -6.327 0.489 8.959) 10.979 27.687 ( -5.624 0.822 2.051) 6.043 27.804 ( -4.866 -2.558 -0.061) 5.498 35.033 ( -0.302 0.498 3.501) 3.549 35.068 ( -0.199 -0.839 2.385) 2.536 35.211 ( -0.019 1.005 -1.697) 1.972 35.255 ( 0.575 -0.676 -2.892) 3.025 88.851 ( 0.874 2.043 3.164) 3.867 89.009 ( -2.118 -2.599 6.924) 7.693 89.188 ( -1.770 13.271 -6.044) 14.690 89.847 ( -9.978 -10.753 -16.682) 22.214 ======================= Grid point 126 (48/72) ======================= q-point: ( 0.45 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.015 ( 1.092 2.260 1.159) 2.765 1.121 ( 2.140 -2.184 0.284) 3.071 1.278 ( 1.301 3.371 -0.393) 3.635 1.348 ( 0.316 -0.085 -7.388) 7.395 1.402 ( 0.466 1.998 1.803) 2.731 1.427 ( 1.230 3.722 1.491) 4.194 1.438 ( 1.079 1.550 11.956) 12.104 1.462 ( -0.519 -0.574 22.076) 22.089 1.465 ( 0.851 0.708 0.561) 1.241 1.553 ( -0.134 2.132 6.240) 6.596 1.669 ( -1.141 -2.326 7.152) 7.607 1.787 ( 1.723 -6.460 -1.147) 6.784 2.072 ( 0.374 -1.383 -7.523) 7.658 2.085 ( 0.136 -1.767 -5.124) 5.421 2.316 ( 1.391 3.715 1.751) 4.336 2.414 ( 0.997 -0.921 2.806) 3.117 2.461 ( 1.300 0.883 -2.786) 3.198 2.581 ( -1.122 -2.960 -3.738) 4.898 2.752 ( 0.481 2.194 -1.920) 2.955 2.851 ( -1.030 -0.792 -7.372) 7.485 2.947 ( -1.025 1.020 -0.760) 1.633 2.978 ( 1.024 -0.379 -1.230) 1.645 3.016 ( 0.121 -1.081 -1.351) 1.735 3.063 ( -0.409 -1.655 -11.244) 11.373 3.226 ( -0.727 3.830 4.055) 5.625 3.461 ( 2.121 -4.416 0.653) 4.943 3.543 ( -0.054 -0.883 -4.278) 4.369 3.589 ( 0.320 -2.825 -0.840) 2.964 3.785 ( -1.026 4.785 0.215) 4.899 3.899 ( -0.662 5.107 -2.842) 5.882 3.968 ( -2.165 -3.075 2.184) 4.349 4.155 ( -0.774 -4.255 -3.889) 5.816 4.341 ( -1.189 2.916 8.559) 9.120 4.478 ( 4.038 -2.378 3.264) 5.711 4.676 ( 0.561 3.063 0.258) 3.124 4.828 ( -3.909 -2.897 -5.222) 7.137 5.295 ( -0.649 4.626 6.553) 8.048 5.481 ( 0.084 -2.418 9.438) 9.743 6.071 ( -0.250 3.531 -11.892) 12.408 6.258 ( 0.231 -3.093 -10.611) 11.055 12.036 ( 0.398 0.831 12.365) 12.399 12.113 ( -0.300 -1.953 14.608) 14.741 12.931 ( -0.587 4.049 -12.665) 13.309 13.138 ( -0.613 -3.362 -12.653) 13.107 13.422 ( 0.314 0.555 3.916) 3.968 13.449 ( 0.108 -0.666 3.572) 3.635 13.509 ( -0.114 1.665 1.902) 2.531 13.564 ( -0.052 -0.636 0.362) 0.733 13.825 ( 0.287 -1.572 -2.244) 2.755 13.876 ( -0.156 -2.224 2.012) 3.003 14.005 ( 0.559 5.139 -8.537) 9.981 14.179 ( 0.498 -2.103 -8.692) 8.956 16.053 ( 0.732 0.324 23.793) 23.807 16.069 ( 0.195 -0.260 23.546) 23.549 17.308 ( -0.210 0.388 -14.798) 14.805 17.339 ( -0.571 -0.752 -14.388) 14.419 17.616 ( -0.365 0.714 0.688) 1.057 17.644 ( -0.945 -0.366 1.254) 1.612 17.702 ( -0.156 0.962 -1.757) 2.009 17.762 ( -1.578 -1.141 -1.551) 2.489 23.709 ( 0.288 0.422 3.561) 3.597 23.730 ( -0.523 -0.307 5.276) 5.311 23.975 ( -0.867 3.245 -3.986) 5.213 24.142 ( -2.609 -2.802 -6.417) 7.472 26.400 ( 1.930 1.765 -1.284) 2.914 26.521 ( 2.008 3.696 -3.500) 5.472 26.567 ( 1.916 -4.028 1.019) 4.576 26.648 ( -0.079 -1.127 -1.264) 1.695 26.756 ( 0.094 1.074 1.104) 1.544 26.847 ( 1.590 -1.032 -5.093) 5.434 26.989 ( 1.368 -0.065 -7.504) 7.628 27.034 ( 0.239 -0.827 -6.926) 6.979 27.329 ( -2.190 0.500 12.000) 12.208 27.364 ( -2.196 -0.081 8.436) 8.717 27.616 ( -1.720 1.874 1.507) 2.957 27.740 ( -1.659 -2.291 -0.712) 2.917 35.029 ( -0.109 0.496 3.628) 3.663 35.065 ( -0.079 -0.913 2.373) 2.544 35.210 ( -0.006 1.208 -1.808) 2.174 35.263 ( 0.216 -0.795 -3.108) 3.215 88.866 ( 0.543 0.787 2.685) 2.850 88.976 ( -1.043 -2.426 7.216) 7.684 89.167 ( -0.461 11.454 -5.940) 12.911 89.711 ( -3.604 -8.944 -13.961) 16.968 ======================= Grid point 132 (49/72) ======================= q-point: ( 0.00 -0.50 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.784 ( 0.000 -7.976 6.896) 10.544 0.784 ( 0.000 7.976 6.896) 10.544 1.040 ( 0.000 -11.239 3.053) 11.646 1.040 ( 0.000 11.239 3.053) 11.646 1.233 ( 0.000 -0.236 -5.457) 5.463 1.233 ( 0.000 0.236 -5.457) 5.463 1.319 ( 0.000 -6.692 11.035) 12.906 1.319 ( 0.000 6.692 11.035) 12.906 1.394 ( 0.000 -0.077 7.919) 7.920 1.394 ( 0.000 0.077 7.919) 7.920 1.761 ( 0.000 -8.278 5.671) 10.034 1.761 ( 0.000 8.278 5.671) 10.034 2.102 ( 0.000 -0.444 -1.015) 1.108 2.102 ( 0.000 0.444 -1.015) 1.108 2.355 ( 0.000 -1.108 2.271) 2.527 2.355 ( 0.000 1.108 2.271) 2.527 2.473 ( 0.000 -4.055 -1.290) 4.255 2.473 ( 0.000 4.055 -1.290) 4.255 2.660 ( 0.000 -4.668 5.712) 7.377 2.660 ( 0.000 4.668 5.712) 7.377 3.035 ( 0.000 -1.802 -15.273) 15.379 3.035 ( 0.000 1.802 -15.273) 15.379 3.131 ( 0.000 -0.259 -6.433) 6.438 3.131 ( 0.000 0.259 -6.433) 6.438 3.438 ( 0.000 -4.191 -4.324) 6.022 3.438 ( 0.000 4.191 -4.324) 6.022 3.497 ( 0.000 -2.993 -5.012) 5.838 3.497 ( 0.000 2.993 -5.012) 5.838 3.877 ( 0.000 -0.395 6.780) 6.791 3.877 ( 0.000 0.395 6.780) 6.791 4.215 ( 0.000 -1.739 -2.608) 3.134 4.215 ( 0.000 1.739 -2.608) 3.134 4.632 ( 0.000 -4.089 4.536) 6.107 4.632 ( 0.000 4.089 4.536) 6.107 4.828 ( 0.000 -5.719 3.998) 6.978 4.828 ( 0.000 5.719 3.998) 6.978 5.458 ( 0.000 -2.496 1.334) 2.830 5.458 ( 0.000 2.496 1.334) 2.830 6.157 ( 0.000 -6.490 -12.447) 14.038 6.157 ( 0.000 6.490 -12.447) 14.038 12.056 ( 0.000 -0.376 14.336) 14.341 12.056 ( 0.000 0.376 14.336) 14.341 13.098 ( 0.000 -2.581 -14.684) 14.909 13.098 ( 0.000 2.581 -14.684) 14.909 13.467 ( 0.000 -2.284 3.807) 4.440 13.467 ( 0.000 2.284 3.807) 4.440 13.546 ( 0.000 -0.850 0.863) 1.211 13.546 ( 0.000 0.850 0.863) 1.211 13.830 ( 0.000 -1.359 0.669) 1.515 13.830 ( 0.000 1.359 0.669) 1.515 14.001 ( 0.000 -3.293 -7.071) 7.800 14.001 ( 0.000 3.293 -7.071) 7.800 15.952 ( 0.000 -1.341 28.633) 28.664 15.952 ( 0.000 1.341 28.633) 28.664 17.415 ( 0.000 -4.299 -13.660) 14.320 17.415 ( 0.000 4.299 -13.660) 14.320 17.832 ( 0.000 -0.380 0.128) 0.401 17.832 ( 0.000 0.380 0.128) 0.401 17.966 ( 0.000 -1.079 -2.831) 3.030 17.966 ( 0.000 1.079 -2.831) 3.030 23.754 ( 0.000 -3.821 5.814) 6.957 23.754 ( 0.000 3.821 5.814) 6.957 24.350 ( 0.000 -10.376 -13.573) 17.085 24.350 ( 0.000 10.376 -13.573) 17.085 25.917 ( 0.000 -3.247 1.333) 3.510 25.917 ( 0.000 3.247 1.333) 3.510 26.059 ( 0.000 -1.929 -2.528) 3.179 26.059 ( 0.000 1.929 -2.528) 3.179 26.715 ( 0.000 -3.216 0.934) 3.349 26.715 ( 0.000 3.216 0.934) 3.349 26.880 ( 0.000 -1.043 -3.958) 4.093 26.880 ( 0.000 1.043 -3.958) 4.093 27.985 ( 0.000 -8.901 10.413) 13.699 27.985 ( 0.000 8.901 10.413) 13.699 28.207 ( 0.000 -5.682 5.639) 8.005 28.207 ( 0.000 5.682 5.639) 8.005 35.068 ( 0.000 -0.537 2.673) 2.726 35.068 ( 0.000 0.537 2.673) 2.726 35.213 ( 0.000 -0.004 -1.442) 1.442 35.213 ( 0.000 0.004 -1.442) 1.442 89.077 ( 0.000 -11.246 3.922) 11.910 89.077 ( 0.000 11.246 3.922) 11.910 90.149 ( 0.000 -29.150 -35.794) 46.163 90.149 ( 0.000 29.150 -35.794) 46.163 ======================= Grid point 134 (50/72) ======================= q-point: ( 0.09 -0.50 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.763 ( -1.989 -10.788 6.877) 12.947 0.763 ( -1.989 10.788 6.877) 12.947 1.066 ( 2.891 -8.740 2.451) 9.526 1.066 ( 2.891 8.740 2.451) 9.526 1.247 ( 1.187 -2.114 -1.809) 3.025 1.247 ( 1.187 2.114 -1.809) 3.025 1.322 ( 0.754 -4.799 4.418) 6.567 1.322 ( 0.754 4.799 4.418) 6.567 1.417 ( 2.156 -0.670 9.205) 9.478 1.417 ( 2.156 0.670 9.205) 9.478 1.743 ( -1.543 -7.477 6.213) 9.843 1.743 ( -1.543 7.477 6.213) 9.843 2.054 ( -3.764 -2.191 -1.569) 4.629 2.054 ( -3.764 2.191 -1.569) 4.629 2.353 ( -0.415 -3.161 0.580) 3.240 2.353 ( -0.415 3.161 0.580) 3.240 2.476 ( -0.148 -7.287 -2.362) 7.662 2.476 ( -0.148 7.287 -2.362) 7.662 2.704 ( 4.113 -5.028 6.200) 8.980 2.704 ( 4.113 5.028 6.200) 8.980 3.021 ( -1.271 -1.888 -14.512) 14.689 3.021 ( -1.271 1.888 -14.512) 14.689 3.131 ( -0.071 -0.527 -6.402) 6.424 3.131 ( -0.071 0.527 -6.402) 6.424 3.412 ( -1.838 -2.574 -2.160) 3.831 3.412 ( -1.838 2.574 -2.160) 3.831 3.507 ( 0.456 -1.919 -5.031) 5.404 3.507 ( 0.456 1.919 -5.031) 5.404 3.879 ( 0.286 -1.152 6.332) 6.443 3.879 ( 0.286 1.152 6.332) 6.443 4.203 ( -1.208 -2.059 -2.394) 3.381 4.203 ( -1.208 2.059 -2.394) 3.381 4.599 ( -3.094 -3.652 5.302) 7.143 4.599 ( -3.094 3.652 5.302) 7.143 4.833 ( 0.244 -5.617 2.567) 6.181 4.833 ( 0.244 5.617 2.567) 6.181 5.453 ( -0.447 -2.780 1.939) 3.419 5.453 ( -0.447 2.780 1.939) 3.419 6.158 ( 0.092 -6.042 -12.254) 13.663 6.158 ( 0.092 6.042 -12.254) 13.663 12.057 ( 0.124 -1.207 14.354) 14.405 12.057 ( 0.124 1.207 14.354) 14.405 13.108 ( 0.797 -3.464 -15.083) 15.496 13.108 ( 0.797 3.464 -15.083) 15.496 13.451 ( -1.357 -2.074 4.149) 4.832 13.451 ( -1.357 2.074 4.149) 4.832 13.551 ( 0.326 -1.052 0.761) 1.339 13.551 ( 0.326 1.052 0.761) 1.339 13.831 ( 0.095 -1.528 0.572) 1.634 13.831 ( 0.095 1.528 0.572) 1.634 14.002 ( 0.230 -3.281 -7.215) 7.929 14.002 ( 0.230 3.281 -7.215) 7.929 15.961 ( 0.852 -1.311 28.203) 28.246 15.961 ( 0.852 1.311 28.203) 28.246 17.405 ( -0.928 -3.770 -13.811) 14.346 17.405 ( -0.928 3.770 -13.811) 14.346 17.807 ( -2.284 -0.793 0.519) 2.472 17.807 ( -2.284 0.793 0.519) 2.472 17.946 ( -1.972 -1.934 -2.624) 3.810 17.946 ( -1.972 1.934 -2.624) 3.810 23.754 ( -0.075 -3.651 5.828) 6.878 23.754 ( -0.075 3.651 5.828) 6.878 24.345 ( -0.879 -11.029 -13.036) 17.098 24.345 ( -0.879 11.029 -13.036) 17.098 25.969 ( 5.070 -3.275 0.866) 6.098 25.969 ( 5.070 3.275 0.866) 6.098 26.118 ( 5.852 -2.590 -3.215) 7.162 26.118 ( 5.852 2.590 -3.215) 7.162 26.721 ( 0.544 -3.287 0.923) 3.457 26.721 ( 0.544 3.287 0.923) 3.457 26.891 ( 1.080 -1.329 -4.083) 4.428 26.891 ( 1.080 1.329 -4.083) 4.428 27.925 ( -6.017 -7.504 10.572) 14.293 27.925 ( -6.017 7.504 10.572) 14.293 28.141 ( -6.066 -4.726 5.336) 9.360 28.141 ( -6.066 4.726 5.336) 9.360 35.066 ( -0.186 -0.592 2.703) 2.773 35.066 ( -0.186 0.592 2.703) 2.773 35.215 ( 0.198 -0.113 -1.528) 1.545 35.215 ( 0.198 0.113 -1.528) 1.545 89.053 ( -2.251 -10.308 4.535) 11.484 89.053 ( -2.251 10.308 4.535) 11.484 90.067 ( -7.725 -29.361 -31.359) 43.648 90.067 ( -7.725 29.361 -31.359) 43.648 ======================= Grid point 136 (51/72) ======================= q-point: ( 0.18 -0.50 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.746 ( 1.531 -9.851 5.926) 11.598 0.746 ( 1.531 9.851 5.926) 11.598 1.152 ( 5.578 -5.084 1.438) 7.683 1.152 ( 5.578 5.084 1.438) 7.683 1.268 ( 1.060 -3.780 2.727) 4.780 1.268 ( 1.060 3.780 2.727) 4.780 1.355 ( 2.185 -1.940 -1.751) 3.407 1.355 ( 2.185 1.940 -1.751) 3.407 1.477 ( 3.895 -1.368 7.382) 8.458 1.477 ( 3.895 1.368 7.382) 8.458 1.710 ( -1.669 -5.566 7.378) 9.392 1.710 ( -1.669 5.566 7.378) 9.392 1.993 ( -1.840 -3.815 -3.856) 5.727 1.993 ( -1.840 3.815 -3.856) 5.727 2.338 ( -0.942 -2.207 -0.342) 2.424 2.338 ( -0.942 2.207 -0.342) 2.424 2.470 ( -0.160 -7.499 -3.611) 8.325 2.470 ( -0.160 7.499 -3.611) 8.325 2.787 ( 3.491 -3.705 4.722) 6.944 2.787 ( 3.491 3.705 4.722) 6.944 2.992 ( -1.497 -3.108 -12.708) 13.168 2.992 ( -1.497 3.108 -12.708) 13.168 3.122 ( -0.966 -0.581 -5.918) 6.024 3.122 ( -0.966 0.581 -5.918) 6.024 3.381 ( -1.321 -1.790 0.568) 2.296 3.381 ( -1.321 1.790 0.568) 2.296 3.507 ( -0.315 -1.885 -3.370) 3.875 3.507 ( -0.315 1.885 -3.370) 3.875 3.893 ( 1.156 -3.184 4.694) 5.789 3.893 ( 1.156 3.184 4.694) 5.789 4.168 ( -2.276 -3.025 -2.018) 4.289 4.168 ( -2.276 3.025 -2.018) 4.289 4.526 ( -4.050 -3.293 6.380) 8.243 4.526 ( -4.050 3.293 6.380) 8.243 4.828 ( -0.817 -6.152 0.334) 6.215 4.828 ( -0.817 6.152 0.334) 6.215 5.442 ( -0.653 -2.974 3.347) 4.525 5.442 ( -0.653 2.974 3.347) 4.525 6.161 ( 0.184 -5.069 -11.893) 12.929 6.161 ( 0.184 5.069 -11.893) 12.929 12.060 ( 0.165 -2.139 14.349) 14.509 12.060 ( 0.165 2.139 14.349) 14.509 13.117 ( -0.210 -4.676 -15.323) 16.022 13.117 ( -0.210 4.676 -15.323) 16.022 13.426 ( -0.984 -1.614 4.524) 4.903 13.426 ( -0.984 1.614 4.524) 4.903 13.554 ( -0.063 -1.112 0.709) 1.320 13.554 ( -0.063 1.112 0.709) 1.320 13.833 ( 0.050 -1.993 0.465) 2.047 13.833 ( 0.050 1.993 0.465) 2.047 14.016 ( 1.327 -3.652 -7.763) 8.681 14.016 ( 1.327 3.652 -7.763) 8.681 15.984 ( 1.452 -1.222 27.075) 27.142 15.984 ( 1.452 1.222 27.075) 27.142 17.382 ( -1.368 -2.667 -14.145) 14.459 17.382 ( -1.368 2.667 -14.145) 14.459 17.753 ( -3.008 -1.351 1.081) 3.470 17.753 ( -3.008 1.351 1.081) 3.470 17.894 ( -3.188 -2.763 -2.249) 4.781 17.894 ( -3.188 2.763 -2.249) 4.781 23.750 ( -0.380 -3.099 5.737) 6.532 23.750 ( -0.380 3.099 5.737) 6.532 24.304 ( -3.384 -10.533 -11.174) 15.725 24.304 ( -3.384 10.533 -11.174) 15.725 26.099 ( 7.746 -3.319 0.324) 8.433 26.099 ( 7.746 3.319 0.324) 8.433 26.269 ( 8.930 -3.835 -4.592) 10.749 26.269 ( 8.930 3.835 -4.592) 10.749 26.734 ( 0.778 -3.332 0.877) 3.532 26.734 ( 0.778 3.332 0.877) 3.532 26.920 ( 1.790 -1.839 -4.461) 5.146 26.920 ( 1.790 1.839 -4.461) 5.146 27.766 ( -9.567 -4.480 10.709) 15.043 27.766 ( -9.567 4.480 10.709) 15.043 27.999 ( -7.876 -3.099 4.021) 9.371 27.999 ( -7.876 3.099 4.021) 9.371 35.061 ( -0.318 -0.707 2.785) 2.891 35.061 ( -0.318 0.707 2.785) 2.891 35.220 ( 0.350 -0.401 -1.761) 1.840 35.220 ( 0.350 0.401 -1.761) 1.840 89.002 ( -2.713 -8.265 5.549) 10.318 89.002 ( -2.713 8.265 5.549) 10.318 89.882 ( -10.383 -26.966 -23.013) 36.940 89.882 ( -10.383 26.966 -23.013) 36.940 ======================= Grid point 138 (52/72) ======================= q-point: ( 0.27 -0.50 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.837 ( 7.071 -3.517 3.971) 8.839 0.837 ( 7.071 3.517 3.971) 8.839 1.267 ( 5.291 -1.992 2.153) 6.050 1.267 ( 5.291 1.992 2.153) 6.050 1.296 ( 2.310 -3.446 0.977) 4.262 1.296 ( 2.310 3.446 0.977) 4.262 1.394 ( 1.748 -0.852 2.637) 3.277 1.394 ( 1.748 0.852 2.637) 3.277 1.552 ( 3.221 -3.473 2.334) 5.281 1.552 ( 3.221 3.473 2.334) 5.281 1.678 ( -1.760 -4.168 8.304) 9.456 1.678 ( -1.760 4.168 8.304) 9.456 1.994 ( 1.791 -2.599 -5.657) 6.478 1.994 ( 1.791 2.599 -5.657) 6.478 2.324 ( -0.244 -0.604 -0.286) 0.711 2.324 ( -0.244 0.604 -0.286) 0.711 2.475 ( 0.730 -5.869 -4.046) 7.166 2.475 ( 0.730 5.869 -4.046) 7.166 2.825 ( 0.424 -3.146 0.531) 3.218 2.825 ( 0.424 3.146 0.531) 3.218 2.970 ( -0.577 -3.846 -8.556) 9.399 2.970 ( -0.577 3.846 -8.556) 9.399 3.091 ( -2.138 -0.442 -5.366) 5.793 3.091 ( -2.138 0.442 -5.366) 5.793 3.360 ( -0.807 -0.778 2.125) 2.402 3.360 ( -0.807 0.778 2.125) 2.402 3.505 ( 0.240 -0.991 -1.458) 1.779 3.505 ( 0.240 0.991 -1.458) 1.779 3.917 ( 0.973 -4.738 2.201) 5.314 3.917 ( 0.973 4.738 2.201) 5.314 4.119 ( -2.649 -4.108 -2.084) 5.314 4.119 ( -2.649 4.108 -2.084) 5.314 4.453 ( -3.166 -2.859 7.060) 8.249 4.453 ( -3.166 2.859 7.060) 8.249 4.803 ( -1.565 -6.826 -1.036) 7.079 4.803 ( -1.565 6.826 -1.036) 7.079 5.428 ( -0.758 -3.243 4.886) 5.913 5.428 ( -0.758 3.243 4.886) 5.913 6.164 ( 0.168 -4.386 -11.611) 12.413 6.164 ( 0.168 4.386 -11.611) 12.413 12.063 ( 0.150 -2.574 14.214) 14.446 12.063 ( 0.150 2.574 14.214) 14.446 13.097 ( -1.632 -5.219 -14.405) 15.408 13.097 ( -1.632 5.219 -14.405) 15.408 13.418 ( 0.170 -1.162 4.078) 4.244 13.418 ( 0.170 1.162 4.078) 4.244 13.550 ( -0.266 -1.144 0.801) 1.422 13.550 ( -0.266 1.144 0.801) 1.422 13.832 ( -0.121 -2.211 0.589) 2.291 13.832 ( -0.121 2.211 0.589) 2.291 14.051 ( 2.018 -4.124 -8.485) 9.647 14.051 ( 2.018 4.124 -8.485) 9.647 16.015 ( 1.611 -1.043 25.648) 25.719 16.015 ( 1.611 1.043 25.648) 25.719 17.355 ( -1.299 -1.710 -14.438) 14.597 17.355 ( -1.299 1.710 -14.438) 14.597 17.697 ( -2.609 -1.440 1.232) 3.225 17.697 ( -2.609 1.440 1.232) 3.225 17.828 ( -3.403 -2.902 -1.922) 4.868 17.828 ( -3.403 2.902 -1.922) 4.868 23.739 ( -0.645 -2.225 5.382) 5.859 23.739 ( -0.645 2.225 5.382) 5.859 24.219 ( -4.989 -8.320 -8.684) 13.020 24.219 ( -4.989 8.320 -8.684) 13.020 26.255 ( 7.763 -3.591 0.158) 8.555 26.255 ( 7.763 3.591 0.158) 8.555 26.440 ( 7.956 -4.803 -5.109) 10.605 26.440 ( 7.956 4.803 -5.109) 10.605 26.750 ( 0.862 -2.943 0.638) 3.133 26.750 ( 0.862 2.943 0.638) 3.133 26.957 ( 1.885 -2.103 -5.078) 5.810 26.957 ( 1.885 2.103 -5.078) 5.810 27.579 ( -8.995 -2.866 10.229) 13.919 27.579 ( -8.995 2.866 10.229) 13.919 27.850 ( -7.018 -3.067 2.307) 7.999 27.850 ( -7.018 3.067 2.307) 7.999 35.054 ( -0.358 -0.811 2.898) 3.031 35.054 ( -0.358 0.811 2.898) 3.031 35.228 ( 0.400 -0.775 -2.071) 2.247 35.228 ( 0.400 0.775 -2.071) 2.247 88.955 ( -1.952 -6.122 5.888) 8.716 88.955 ( -1.952 6.122 5.888) 8.716 89.686 ( -9.191 -21.763 -16.318) 28.712 89.686 ( -9.191 21.763 -16.318) 28.712 ======================= Grid point 140 (53/72) ======================= q-point: ( 0.36 -0.50 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.979 ( 6.580 -1.146 2.253) 7.049 0.979 ( 6.581 1.146 2.253) 7.049 1.314 ( 1.302 -2.492 -2.208) 3.574 1.314 ( 1.302 2.492 -2.208) 3.574 1.385 ( 4.634 -1.265 4.947) 6.895 1.385 ( 4.634 1.265 4.947) 6.895 1.423 ( 1.257 -0.691 7.988) 8.116 1.423 ( 1.257 0.691 7.988) 8.116 1.594 ( 1.071 -6.415 -0.171) 6.506 1.594 ( 1.071 6.415 -0.171) 6.506 1.642 ( -1.674 -3.859 8.079) 9.108 1.642 ( -1.674 3.859 8.079) 9.108 2.038 ( 1.842 -1.032 -6.091) 6.447 2.038 ( 1.842 1.032 -6.091) 6.447 2.341 ( 2.081 -1.447 0.386) 2.564 2.341 ( 2.081 1.447 0.386) 2.564 2.493 ( 0.875 -4.723 -4.129) 6.334 2.493 ( 0.875 4.723 -4.129) 6.334 2.818 ( -0.651 -3.518 -3.190) 4.793 2.818 ( -0.651 3.518 -3.190) 4.793 2.967 ( 0.118 -2.124 -3.105) 3.764 2.967 ( 0.118 2.124 -3.105) 3.764 3.047 ( -2.035 -1.164 -5.775) 6.233 3.047 ( -2.035 1.164 -5.775) 6.233 3.347 ( -0.564 -3.966 2.970) 4.987 3.347 ( -0.564 3.966 2.970) 4.987 3.520 ( 1.295 -0.843 -1.553) 2.191 3.520 ( 1.295 0.843 -1.553) 2.191 3.916 ( -1.277 -4.619 0.881) 4.873 3.916 ( -1.277 4.619 0.881) 4.873 4.070 ( -2.274 -5.305 -2.925) 6.470 4.070 ( -2.274 5.305 -2.925) 6.470 4.413 ( -0.743 -0.689 6.962) 7.035 4.413 ( -0.743 0.689 6.962) 7.035 4.773 ( -1.426 -6.158 -1.739) 6.556 4.773 ( -1.426 6.158 -1.739) 6.556 5.413 ( -0.711 -3.985 6.219) 7.420 5.413 ( -0.711 3.985 6.219) 7.420 6.167 ( 0.083 -4.461 -11.451) 12.289 6.167 ( 0.083 4.461 -11.451) 12.289 12.066 ( 0.107 -2.396 13.959) 14.164 12.066 ( 0.107 2.396 13.959) 14.164 13.063 ( -1.673 -5.298 -13.357) 14.467 13.063 ( -1.673 5.298 -13.357) 14.467 13.427 ( 0.573 -0.843 3.568) 3.711 13.427 ( 0.573 0.843 3.568) 3.711 13.545 ( -0.216 -1.232 0.908) 1.546 13.545 ( -0.216 1.232 0.908) 1.546 13.830 ( -0.115 -1.967 0.884) 2.159 13.830 ( -0.115 1.967 0.884) 2.159 14.088 ( 1.608 -4.230 -9.021) 10.093 14.088 ( 1.608 4.230 -9.021) 10.093 16.044 ( 1.258 -0.749 24.380) 24.424 16.044 ( 1.258 0.749 24.380) 24.424 17.333 ( -0.914 -1.098 -14.548) 14.618 17.333 ( -0.914 1.098 -14.548) 14.618 17.655 ( -1.693 -1.093 1.077) 2.285 17.655 ( -1.693 1.093 1.077) 2.285 17.767 ( -2.607 -2.394 -1.709) 3.931 17.767 ( -2.607 2.394 -1.709) 3.931 23.727 ( -0.521 -1.261 4.842) 5.030 23.727 ( -0.521 1.261 4.842) 5.030 24.124 ( -4.369 -5.866 -6.546) 9.816 24.124 ( -4.369 5.866 -6.546) 9.816 26.389 ( 5.668 -3.908 0.087) 6.885 26.389 ( 5.668 3.908 0.087) 6.885 26.561 ( 4.157 -4.466 -4.150) 7.379 26.561 ( 4.157 4.466 -4.150) 7.379 26.771 ( 1.364 -1.855 -0.435) 2.343 26.771 ( 1.364 1.855 -0.435) 2.343 26.989 ( 1.372 -1.895 -5.840) 6.291 26.989 ( 1.372 1.895 -5.840) 6.291 27.430 ( -6.041 -1.828 9.756) 11.620 27.430 ( -6.041 1.828 9.756) 11.620 27.735 ( -4.565 -3.264 0.992) 5.699 27.735 ( -4.565 3.264 0.992) 5.699 35.048 ( -0.282 -0.872 3.008) 3.145 35.048 ( -0.282 0.872 3.008) 3.145 35.235 ( 0.315 -1.115 -2.360) 2.629 35.235 ( 0.315 1.115 -2.360) 2.629 88.926 ( -1.072 -4.259 5.600) 7.116 88.926 ( -1.072 4.259 5.600) 7.116 89.535 ( -6.084 -16.667 -12.251) 21.561 89.535 ( -6.084 16.667 -12.251) 21.561 ======================= Grid point 142 (54/72) ======================= q-point: ( 0.45 -0.50 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.071 ( 2.496 -2.565 0.792) 3.665 1.071 ( 2.496 2.565 0.792) 3.665 1.333 ( 0.551 -1.574 -4.830) 5.110 1.333 ( 0.551 1.574 -4.830) 5.110 1.439 ( 0.477 -1.322 9.132) 9.239 1.439 ( 0.477 1.322 9.132) 9.239 1.450 ( 1.639 -0.606 11.343) 11.477 1.450 ( 1.639 0.606 11.343) 11.477 1.588 ( -0.911 -5.851 1.328) 6.068 1.588 ( -0.911 5.851 1.328) 6.068 1.632 ( 0.278 -6.034 4.162) 7.335 1.632 ( 0.278 6.034 4.162) 7.335 2.056 ( 0.287 -0.369 -5.956) 5.974 2.056 ( 0.287 0.369 -5.956) 5.974 2.387 ( 1.803 -1.951 1.761) 3.187 2.387 ( 1.803 1.951 1.761) 3.187 2.502 ( 0.047 -3.389 -4.494) 5.628 2.502 ( 0.047 3.389 -4.494) 5.628 2.811 ( -0.076 -2.783 -3.941) 4.825 2.811 ( -0.076 2.783 -3.941) 4.825 2.971 ( 0.192 -0.923 0.137) 0.952 2.971 ( 0.192 0.923 0.137) 0.952 3.019 ( -0.816 -1.825 -7.017) 7.296 3.019 ( -0.816 1.825 -7.017) 7.296 3.338 ( -0.283 -5.992 3.378) 6.885 3.338 ( -0.283 5.992 3.378) 6.885 3.547 ( 1.102 -1.085 -2.981) 3.358 3.547 ( 1.102 1.085 -2.981) 3.358 3.881 ( -1.480 -4.146 1.426) 4.627 3.881 ( -1.480 4.146 1.426) 4.627 4.035 ( -1.043 -6.273 -3.716) 7.365 4.035 ( -1.043 6.273 -3.716) 7.365 4.414 ( 0.378 -3.386 6.205) 7.079 4.414 ( 0.378 3.386 6.205) 7.079 4.752 ( -0.620 -3.721 -2.225) 4.380 4.752 ( -0.620 3.721 -2.225) 4.380 5.403 ( -0.307 -4.622 7.070) 8.452 5.403 ( -0.307 4.622 7.070) 8.452 6.168 ( 0.020 -4.807 -11.383) 12.356 6.168 ( 0.020 4.807 -11.383) 12.356 12.067 ( 0.040 -1.960 13.752) 13.891 12.067 ( 0.040 1.960 13.752) 13.891 13.039 ( -0.660 -5.285 -12.884) 13.942 13.039 ( -0.660 5.285 -12.884) 13.942 13.436 ( 0.263 -0.672 3.437) 3.512 13.436 ( 0.263 0.672 3.437) 3.512 13.542 ( -0.076 -1.297 0.968) 1.620 13.542 ( -0.076 1.297 0.968) 1.620 13.828 ( -0.038 -1.631 1.116) 1.977 13.828 ( -0.038 1.631 1.116) 1.977 14.110 ( 0.588 -4.168 -9.281) 10.191 14.110 ( 0.588 4.168 -9.281) 10.191 16.061 ( 0.476 -0.414 23.646) 23.654 16.061 ( 0.476 0.414 23.646) 23.654 17.321 ( -0.332 -0.775 -14.527) 14.551 17.321 ( -0.332 0.775 -14.527) 14.551 17.632 ( -0.570 -0.660 0.893) 1.249 17.632 ( -0.570 0.660 0.893) 1.249 17.731 ( -0.987 -1.559 -1.619) 2.455 17.731 ( -0.987 1.559 -1.619) 2.455 23.720 ( -0.165 -0.557 4.412) 4.450 23.720 ( -0.165 0.557 4.412) 4.450 24.061 ( -1.747 -4.267 -5.309) 7.032 24.061 ( -1.747 4.267 -5.309) 7.032 26.467 ( 2.157 -4.173 0.020) 4.698 26.467 ( 2.157 4.173 0.020) 4.698 26.605 ( 0.783 -3.011 -2.619) 4.067 26.605 ( 0.783 3.011 -2.619) 4.067 26.797 ( 0.932 -2.670 -2.087) 3.514 26.797 ( 0.932 2.670 -2.087) 3.514 27.008 ( 0.516 -1.395 -6.493) 6.661 27.008 ( 0.516 1.395 -6.493) 6.661 27.348 ( -2.145 -1.075 9.839) 10.127 27.348 ( -2.145 1.075 9.839) 10.127 27.676 ( -1.515 -3.239 0.351) 3.593 27.676 ( -1.515 3.239 0.351) 3.593 35.044 ( -0.107 -0.897 3.076) 3.206 35.044 ( -0.107 0.897 3.076) 3.206 35.239 ( 0.119 -1.316 -2.534) 2.858 35.239 ( 0.119 1.316 -2.534) 2.858 88.912 ( -0.345 -2.989 5.268) 6.067 88.912 ( -0.345 2.989 5.268) 6.067 89.454 ( -2.104 -13.658 -10.384) 17.286 89.454 ( -2.104 13.658 -10.384) 17.286 ======================= Grid point 165 (55/72) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.708 ( 0.000 0.000 11.581) 11.581 0.710 ( 0.000 0.000 12.198) 12.198 0.930 ( 0.000 0.000 -10.796) 10.796 0.940 ( 0.000 0.000 -9.950) 9.950 1.140 ( 0.000 0.000 0.120) 0.120 1.182 ( 0.000 0.000 -3.238) 3.238 1.423 ( 0.000 0.000 -0.902) 0.902 1.426 ( 0.000 0.000 -1.170) 1.170 1.764 ( 0.000 0.000 8.410) 8.410 1.821 ( 0.000 0.000 12.514) 12.514 1.859 ( 0.000 0.000 22.459) 22.459 2.082 ( 0.000 0.000 7.763) 7.763 2.106 ( 0.000 0.000 -4.419) 4.419 2.315 ( 0.000 0.000 -0.231) 0.231 2.324 ( 0.000 0.000 -0.225) 0.225 2.337 ( 0.000 0.000 5.017) 5.017 2.372 ( 0.000 0.000 1.843) 1.843 2.402 ( 0.000 0.000 2.562) 2.562 2.498 ( 0.000 0.000 -22.806) 22.806 2.659 ( 0.000 0.000 -20.247) 20.247 2.722 ( 0.000 0.000 3.055) 3.055 2.803 ( 0.000 0.000 -5.660) 5.660 2.952 ( 0.000 0.000 4.059) 4.059 3.033 ( 0.000 0.000 -3.569) 3.569 3.358 ( 0.000 0.000 0.908) 0.908 3.381 ( 0.000 0.000 -1.480) 1.480 3.509 ( 0.000 0.000 -1.532) 1.532 3.513 ( 0.000 0.000 -2.085) 2.085 3.997 ( 0.000 0.000 5.451) 5.451 4.021 ( 0.000 0.000 7.755) 7.755 4.092 ( 0.000 0.000 -3.944) 3.944 4.158 ( 0.000 0.000 -5.960) 5.960 4.603 ( 0.000 0.000 6.314) 6.314 4.700 ( 0.000 0.000 -2.400) 2.400 4.812 ( 0.000 0.000 4.916) 4.916 4.900 ( 0.000 0.000 -3.921) 3.921 5.423 ( 0.000 0.000 11.447) 11.447 5.697 ( 0.000 0.000 -14.754) 14.754 5.789 ( 0.000 0.000 13.843) 13.843 6.065 ( 0.000 0.000 -13.406) 13.406 12.400 ( 0.000 0.000 17.623) 17.623 12.412 ( 0.000 0.000 19.292) 19.292 12.747 ( 0.000 0.000 -16.867) 16.867 12.816 ( 0.000 0.000 -20.841) 20.841 13.491 ( 0.000 0.000 3.346) 3.346 13.535 ( 0.000 0.000 -1.143) 1.143 13.548 ( 0.000 0.000 2.186) 2.186 13.586 ( 0.000 0.000 -1.722) 1.722 13.771 ( 0.000 0.000 0.506) 0.506 13.799 ( 0.000 0.000 -2.484) 2.484 13.900 ( 0.000 0.000 1.986) 1.986 13.955 ( 0.000 0.000 -3.784) 3.784 16.483 ( 0.000 0.000 27.443) 27.443 16.616 ( 0.000 0.000 32.107) 32.107 16.979 ( 0.000 0.000 -22.207) 22.207 17.233 ( 0.000 0.000 -29.432) 29.432 17.814 ( 0.000 0.000 -0.032) 0.032 17.816 ( 0.000 0.000 -0.177) 0.177 17.872 ( 0.000 0.000 2.516) 2.516 17.931 ( 0.000 0.000 -3.185) 3.185 23.734 ( 0.000 0.000 5.091) 5.091 23.837 ( 0.000 0.000 -5.176) 5.176 24.039 ( 0.000 0.000 11.406) 11.406 24.296 ( 0.000 0.000 -14.170) 14.170 25.870 ( 0.000 0.000 2.670) 2.670 25.930 ( 0.000 0.000 -3.246) 3.246 26.035 ( 0.000 0.000 1.357) 1.357 26.065 ( 0.000 0.000 -1.649) 1.649 26.663 ( 0.000 0.000 1.521) 1.521 26.721 ( 0.000 0.000 -4.557) 4.557 26.833 ( 0.000 0.000 0.562) 0.562 26.858 ( 0.000 0.000 -1.968) 1.968 28.001 ( 0.000 0.000 8.809) 8.809 28.116 ( 0.000 0.000 -2.550) 2.550 28.388 ( 0.000 0.000 5.419) 5.419 28.482 ( 0.000 0.000 -3.994) 3.994 35.115 ( 0.000 0.000 2.871) 2.871 35.137 ( 0.000 0.000 2.600) 2.600 35.169 ( 0.000 0.000 -2.544) 2.544 35.183 ( 0.000 0.000 -1.970) 1.970 88.761 ( 0.000 0.000 1.816) 1.816 88.798 ( 0.000 0.000 -1.819) 1.819 89.648 ( 0.000 0.000 18.703) 18.703 90.118 ( 0.000 0.000 -28.228) 28.228 ======================= Grid point 166 (56/72) ======================= q-point: ( 0.09 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.737 ( 3.516 0.000 9.424) 10.059 0.739 ( 2.998 0.000 10.430) 10.853 0.957 ( 2.915 0.000 -9.399) 9.841 0.978 ( 3.537 0.000 -9.417) 10.059 1.159 ( 1.828 0.000 0.463) 1.886 1.198 ( 1.507 0.000 -2.917) 3.284 1.384 ( -4.159 0.000 0.230) 4.165 1.409 ( -1.721 0.000 -2.214) 2.804 1.727 ( -3.306 0.000 9.010) 9.597 1.809 ( -4.846 0.000 14.371) 15.166 1.828 ( 0.774 0.000 12.195) 12.220 2.028 ( -5.818 0.000 -5.368) 7.916 2.043 ( -3.157 0.000 11.633) 12.053 2.173 ( -4.318 0.000 8.078) 9.160 2.251 ( -1.103 0.000 -2.068) 2.344 2.349 ( -1.160 0.000 4.263) 4.418 2.422 ( -0.705 0.000 -3.764) 3.829 2.536 ( 3.055 0.000 -17.751) 18.012 2.566 ( 7.423 0.000 -3.203) 8.084 2.677 ( 1.260 0.000 -19.034) 19.076 2.725 ( 1.376 0.000 4.081) 4.307 2.811 ( 1.586 0.000 -4.480) 4.752 2.964 ( 0.787 0.000 3.413) 3.502 3.032 ( -0.352 0.000 -3.042) 3.063 3.342 ( -1.388 0.000 0.604) 1.514 3.357 ( -1.904 0.000 -0.974) 2.139 3.540 ( 2.453 0.000 -1.215) 2.738 3.548 ( 3.057 0.000 -1.644) 3.471 3.971 ( -2.623 0.000 5.109) 5.743 4.006 ( -1.613 0.000 4.491) 4.772 4.096 ( 0.463 0.000 -1.032) 1.131 4.167 ( 0.879 0.000 -5.297) 5.370 4.572 ( -3.048 0.000 6.172) 6.883 4.663 ( -3.492 0.000 -1.793) 3.925 4.807 ( -0.540 0.000 4.415) 4.448 4.902 ( 0.204 0.000 -4.892) 4.896 5.438 ( 1.450 0.000 11.795) 11.884 5.715 ( 1.633 0.000 -14.698) 14.788 5.779 ( -0.890 0.000 13.912) 13.941 6.057 ( -0.724 0.000 -13.506) 13.525 12.383 ( -1.261 0.000 16.966) 17.013 12.425 ( 1.002 0.000 19.808) 19.834 12.721 ( -1.973 0.000 -16.702) 16.818 12.838 ( 1.521 0.000 -20.958) 21.013 13.485 ( -0.487 0.000 3.473) 3.507 13.531 ( -0.368 0.000 -1.118) 1.177 13.545 ( -0.245 0.000 2.347) 2.360 13.586 ( -0.088 0.000 -1.702) 1.705 13.774 ( 0.154 0.000 0.181) 0.238 13.799 ( -0.157 0.000 -2.409) 2.414 13.899 ( 0.198 0.000 2.373) 2.381 13.962 ( 0.805 0.000 -4.121) 4.199 16.484 ( 0.168 0.000 27.143) 27.143 16.609 ( -0.615 0.000 31.221) 31.227 16.976 ( -0.289 0.000 -22.051) 22.053 17.202 ( -2.840 0.000 -27.736) 27.881 17.786 ( -2.523 0.000 0.216) 2.533 17.791 ( -2.249 0.000 -0.328) 2.272 17.867 ( -0.758 0.000 2.466) 2.580 17.927 ( -0.657 0.000 -3.310) 3.375 23.740 ( 0.549 0.000 5.175) 5.204 23.845 ( 0.698 0.000 -5.275) 5.321 24.037 ( -0.326 0.000 11.460) 11.465 24.300 ( -0.129 0.000 -14.675) 14.675 25.911 ( 4.179 0.000 2.339) 4.789 25.967 ( 3.760 0.000 -3.131) 4.893 26.094 ( 5.792 0.000 1.436) 5.967 26.127 ( 6.096 0.000 -1.888) 6.382 26.665 ( 0.229 0.000 1.565) 1.582 26.725 ( 0.397 0.000 -4.642) 4.659 26.841 ( 0.723 0.000 0.613) 0.948 26.868 ( 0.983 0.000 -2.146) 2.360 27.953 ( -4.736 0.000 8.318) 9.572 28.055 ( -5.989 0.000 -1.589) 6.196 28.321 ( -6.514 0.000 4.185) 7.743 28.385 ( -9.266 0.000 -2.062) 9.493 35.113 ( -0.134 0.000 3.020) 3.023 35.135 ( -0.159 0.000 2.496) 2.501 35.171 ( 0.230 0.000 -2.627) 2.637 35.182 ( -0.144 0.000 -1.945) 1.951 88.774 ( 1.239 0.000 1.876) 2.249 88.812 ( 1.364 0.000 -1.901) 2.340 89.613 ( -3.516 0.000 18.425) 18.757 90.076 ( -4.378 0.000 -27.897) 28.238 ======================= Grid point 167 (57/72) ======================= q-point: ( 0.18 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.835 ( 7.109 0.000 7.913) 10.638 0.874 ( 10.886 0.000 4.891) 11.935 1.045 ( 5.850 0.000 -6.910) 9.054 1.058 ( 4.261 0.000 -8.560) 9.562 1.201 ( 1.960 0.000 0.046) 1.960 1.216 ( -1.760 0.000 -1.167) 2.112 1.288 ( -2.692 0.000 2.763) 3.858 1.366 ( -2.150 0.000 -4.784) 5.245 1.672 ( -1.565 0.000 7.351) 7.515 1.731 ( -1.689 0.000 5.171) 5.440 1.853 ( 1.656 0.000 9.377) 9.523 1.957 ( -1.249 0.000 -4.699) 4.862 2.006 ( -0.593 0.000 20.344) 20.352 2.127 ( -1.410 0.000 9.598) 9.701 2.247 ( 0.031 0.000 -2.650) 2.650 2.316 ( -2.064 0.000 3.531) 4.090 2.393 ( -1.207 0.000 -7.185) 7.285 2.564 ( -0.042 0.000 -18.664) 18.664 2.620 ( -0.039 0.000 -3.551) 3.551 2.674 ( -1.449 0.000 -14.120) 14.194 2.813 ( 6.208 0.000 3.111) 6.944 2.880 ( 4.707 0.000 -3.106) 5.640 2.968 ( -0.462 0.000 1.566) 1.633 3.014 ( -1.469 0.000 -2.514) 2.912 3.311 ( -1.657 0.000 0.338) 1.691 3.316 ( -2.274 0.000 -0.341) 2.299 3.595 ( 2.809 0.000 -0.322) 2.827 3.606 ( 2.721 0.000 -0.959) 2.885 3.901 ( -4.388 0.000 4.724) 6.447 3.955 ( -3.537 0.000 -0.122) 3.539 4.112 ( 1.127 0.000 2.521) 2.761 4.187 ( 0.987 0.000 -4.317) 4.429 4.493 ( -4.684 0.000 5.839) 7.486 4.576 ( -5.105 0.000 -1.221) 5.249 4.790 ( -1.146 0.000 4.392) 4.539 4.905 ( -0.066 0.000 -6.696) 6.697 5.471 ( 1.572 0.000 12.571) 12.669 5.752 ( 1.882 0.000 -14.625) 14.746 5.758 ( -1.082 0.000 14.072) 14.113 6.040 ( -0.855 0.000 -13.750) 13.777 12.355 ( -1.535 0.000 16.655) 16.726 12.446 ( 1.051 0.000 19.658) 19.686 12.682 ( -1.953 0.000 -16.210) 16.327 12.862 ( 0.807 0.000 -21.050) 21.066 13.476 ( -0.322 0.000 3.730) 3.744 13.524 ( -0.291 0.000 -0.925) 0.970 13.539 ( -0.303 0.000 2.576) 2.594 13.581 ( -0.496 0.000 -1.524) 1.603 13.775 ( 0.088 0.000 -0.472) 0.481 13.792 ( -0.463 0.000 -2.382) 2.427 13.915 ( 1.304 0.000 2.771) 3.062 13.988 ( 1.739 0.000 -4.660) 4.974 16.489 ( 0.334 0.000 26.322) 26.324 16.595 ( -0.824 0.000 29.129) 29.140 16.968 ( -0.450 0.000 -21.632) 21.637 17.137 ( -3.497 0.000 -24.629) 24.876 17.729 ( -3.045 0.000 0.450) 3.078 17.740 ( -2.738 0.000 -0.719) 2.831 17.838 ( -2.208 0.000 2.625) 3.430 17.899 ( -2.157 0.000 -3.383) 4.013 23.752 ( 0.627 0.000 5.210) 5.248 23.858 ( 0.451 0.000 -5.134) 5.154 24.019 ( -1.612 0.000 10.896) 11.015 24.273 ( -2.823 0.000 -14.248) 14.525 26.027 ( 7.269 0.000 1.428) 7.408 26.072 ( 6.666 0.000 -2.813) 7.235 26.245 ( 9.141 0.000 1.699) 9.298 26.286 ( 9.650 0.000 -2.410) 9.947 26.672 ( 0.410 0.000 1.764) 1.811 26.737 ( 0.847 0.000 -4.960) 5.031 26.855 ( 0.550 0.000 0.891) 1.047 26.891 ( 1.199 0.000 -2.731) 2.982 27.830 ( -7.353 0.000 7.249) 10.325 27.903 ( -8.855 0.000 0.666) 8.880 28.153 ( -10.053 0.000 1.351) 10.143 28.157 ( -13.043 0.000 0.859) 13.071 35.110 ( -0.142 0.000 3.379) 3.382 35.131 ( -0.230 0.000 2.355) 2.366 35.177 ( 0.356 0.000 -2.971) 2.992 35.178 ( -0.270 0.000 -1.900) 1.919 88.806 ( 1.917 0.000 2.019) 2.784 88.847 ( 2.147 0.000 -2.152) 3.040 89.518 ( -5.916 0.000 17.366) 18.346 89.949 ( -8.286 0.000 -25.821) 27.118 ======================= Grid point 168 (58/72) ======================= q-point: ( 0.27 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.998 ( 8.031 0.000 6.657) 10.432 1.099 ( 6.238 0.000 1.673) 6.459 1.133 ( -4.054 0.000 4.028) 5.714 1.161 ( 8.960 0.000 -6.099) 10.839 1.185 ( 8.775 0.000 -4.204) 9.730 1.226 ( 1.892 0.000 -4.385) 4.776 1.308 ( 2.512 0.000 0.121) 2.515 1.346 ( 0.440 0.000 -4.114) 4.138 1.663 ( 0.305 0.000 7.211) 7.218 1.748 ( 2.797 0.000 1.337) 3.100 1.886 ( 1.469 0.000 6.087) 6.261 1.964 ( 1.475 0.000 -4.059) 4.319 2.004 ( -0.128 0.000 23.713) 23.713 2.103 ( -1.308 0.000 11.858) 11.930 2.242 ( -0.388 0.000 -2.031) 2.068 2.289 ( 0.264 0.000 1.694) 1.714 2.393 ( 1.148 0.000 -8.192) 8.272 2.542 ( -1.834 0.000 -18.296) 18.387 2.618 ( 0.275 0.000 -3.514) 3.525 2.644 ( -1.245 0.000 -11.514) 11.581 2.924 ( 4.749 0.000 1.739) 5.058 2.944 ( -0.309 0.000 0.562) 0.641 2.968 ( 2.242 0.000 -2.580) 3.418 2.978 ( -2.110 0.000 -2.115) 2.987 3.273 ( -1.881 0.000 0.763) 2.030 3.289 ( -0.137 0.000 -0.696) 0.709 3.639 ( 1.419 0.000 0.033) 1.419 3.650 ( 1.612 0.000 -0.502) 1.688 3.809 ( -4.680 0.000 4.308) 6.361 3.876 ( -4.309 0.000 -2.313) 4.890 4.131 ( 0.380 0.000 2.666) 2.693 4.196 ( -0.413 0.000 -3.584) 3.607 4.412 ( -2.685 0.000 5.519) 6.137 4.484 ( -3.641 0.000 -0.600) 3.690 4.760 ( -2.027 0.000 4.763) 5.176 4.890 ( -1.714 0.000 -7.714) 7.902 5.489 ( 0.084 0.000 13.385) 13.385 5.745 ( -0.127 0.000 14.221) 14.222 5.777 ( 0.476 0.000 -14.699) 14.706 6.031 ( -0.014 0.000 -13.942) 13.942 12.327 ( -1.305 0.000 16.246) 16.298 12.464 ( 0.715 0.000 19.266) 19.279 12.646 ( -1.664 0.000 -15.854) 15.941 12.868 ( -0.036 0.000 -20.373) 20.373 13.476 ( 0.281 0.000 3.797) 3.807 13.520 ( -0.074 0.000 -0.231) 0.243 13.534 ( -0.221 0.000 2.411) 2.421 13.567 ( -0.746 0.000 -1.343) 1.537 13.785 ( -0.173 0.000 -2.069) 2.076 13.785 ( 0.984 0.000 -1.618) 1.893 13.942 ( 1.285 0.000 3.091) 3.347 14.024 ( 1.724 0.000 -5.121) 5.404 16.498 ( 0.538 0.000 25.209) 25.215 16.579 ( -0.764 0.000 26.857) 26.868 16.960 ( -0.366 0.000 -21.053) 21.056 17.074 ( -2.822 0.000 -22.304) 22.482 17.674 ( -2.434 0.000 0.651) 2.519 17.691 ( -2.135 0.000 -1.108) 2.406 17.785 ( -3.008 0.000 2.692) 4.037 17.846 ( -3.189 0.000 -3.213) 4.527 23.762 ( 0.418 0.000 4.948) 4.966 23.860 ( -0.221 0.000 -4.185) 4.191 23.975 ( -2.769 0.000 9.060) 9.474 24.193 ( -5.002 0.000 -12.084) 13.078 26.175 ( 7.423 0.000 0.824) 7.468 26.212 ( 7.204 0.000 -2.545) 7.640 26.429 ( 9.174 0.000 2.159) 9.425 26.482 ( 9.755 0.000 -3.010) 10.209 26.681 ( 0.456 0.000 2.256) 2.301 26.758 ( 1.306 0.000 -5.588) 5.738 26.857 ( -0.428 0.000 1.497) 1.557 26.909 ( 0.592 0.000 -3.753) 3.800 27.685 ( -7.065 0.000 6.398) 9.532 27.735 ( -7.740 0.000 2.736) 8.209 27.906 ( -12.052 0.000 2.206) 12.252 27.954 ( -9.731 0.000 -1.643) 9.869 35.108 ( -0.075 0.000 3.817) 3.817 35.126 ( -0.242 0.000 2.278) 2.291 35.172 ( -0.329 0.000 -1.880) 1.909 35.185 ( 0.381 0.000 -3.501) 3.521 88.844 ( 1.937 0.000 2.148) 2.892 88.891 ( 2.180 0.000 -2.526) 3.337 89.394 ( -6.411 0.000 15.531) 16.802 89.770 ( -9.538 0.000 -21.927) 23.911 ======================= Grid point 169 (59/72) ======================= q-point: ( 0.36 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.074 ( -1.876 0.000 5.073) 5.409 1.109 ( 3.171 0.000 1.670) 3.583 1.152 ( 1.373 0.000 -2.463) 2.819 1.196 ( -0.824 0.000 -6.864) 6.913 1.340 ( 1.697 0.000 -0.451) 1.756 1.341 ( 3.347 0.000 -0.565) 3.394 1.389 ( 7.841 0.000 1.402) 7.965 1.441 ( 9.710 0.000 -2.639) 10.062 1.674 ( 0.591 0.000 8.540) 8.561 1.814 ( 3.395 0.000 -1.840) 3.861 1.903 ( 0.141 0.000 4.128) 4.130 1.985 ( -1.790 0.000 22.959) 23.029 1.995 ( 1.199 0.000 -4.762) 4.910 2.072 ( -1.543 0.000 15.645) 15.721 2.248 ( 1.281 0.000 -1.860) 2.258 2.348 ( 5.152 0.000 1.413) 5.342 2.411 ( -0.254 0.000 -12.880) 12.883 2.523 ( 0.629 0.000 -8.116) 8.141 2.627 ( -0.563 0.000 -12.223) 12.235 2.632 ( 0.975 0.000 -4.320) 4.428 2.926 ( -0.962 0.000 -1.495) 1.778 2.936 ( -1.909 0.000 -1.481) 2.416 2.992 ( 2.107 0.000 0.290) 2.127 2.996 ( 0.329 0.000 -0.115) 0.348 3.254 ( 0.102 0.000 2.749) 2.751 3.316 ( 2.778 0.000 -3.508) 4.475 3.637 ( -1.788 0.000 1.002) 2.050 3.662 ( -0.477 0.000 -1.025) 1.131 3.736 ( -2.319 0.000 3.166) 3.924 3.802 ( -2.807 0.000 -3.273) 4.312 4.108 ( -2.574 0.000 2.350) 3.485 4.167 ( -2.300 0.000 -3.406) 4.110 4.423 ( 3.935 0.000 3.622) 5.348 4.452 ( 0.396 0.000 1.881) 1.922 4.708 ( -3.286 0.000 3.865) 5.073 4.829 ( -4.587 0.000 -7.562) 8.845 5.476 ( -1.109 0.000 13.960) 14.004 5.753 ( 0.717 0.000 14.350) 14.368 5.772 ( -0.795 0.000 -14.950) 14.971 6.039 ( 0.723 0.000 -13.921) 13.940 12.306 ( -0.817 0.000 15.539) 15.560 12.474 ( 0.332 0.000 19.026) 19.029 12.618 ( -1.176 0.000 -15.609) 15.653 12.864 ( -0.360 0.000 -19.328) 19.332 13.485 ( 0.545 0.000 3.655) 3.696 13.519 ( -0.019 0.000 0.961) 0.961 13.531 ( -0.045 0.000 1.871) 1.871 13.556 ( -0.387 0.000 -1.678) 1.722 13.786 ( 0.195 0.000 -1.321) 1.335 13.809 ( 1.326 0.000 -2.831) 3.126 13.961 ( 0.591 0.000 3.564) 3.613 14.051 ( 1.018 0.000 -5.534) 5.627 16.510 ( 0.731 0.000 24.155) 24.166 16.564 ( -0.724 0.000 25.078) 25.088 16.956 ( -0.031 0.000 -20.430) 20.430 17.028 ( -1.943 0.000 -21.027) 21.116 17.638 ( -1.223 0.000 0.892) 1.514 17.660 ( -0.896 0.000 -1.443) 1.699 17.727 ( -2.796 0.000 2.506) 3.755 17.782 ( -3.152 0.000 -2.880) 4.270 23.770 ( 0.385 0.000 4.450) 4.467 23.853 ( -0.340 0.000 -2.369) 2.394 23.919 ( -2.760 0.000 6.315) 6.892 24.094 ( -4.750 0.000 -9.601) 10.712 26.302 ( 5.242 0.000 0.771) 5.298 26.338 ( 5.338 0.000 -2.552) 5.917 26.583 ( 6.045 0.000 2.502) 6.543 26.645 ( 6.366 0.000 -3.483) 7.256 26.690 ( 0.607 0.000 3.308) 3.363 26.789 ( 1.982 0.000 -6.513) 6.808 26.840 ( -1.220 0.000 2.156) 2.478 26.913 ( -0.127 0.000 -5.024) 5.026 27.568 ( -4.675 0.000 6.079) 7.669 27.613 ( -4.630 0.000 4.590) 6.519 27.704 ( -8.249 0.000 1.977) 8.482 27.792 ( -6.524 0.000 -3.950) 7.627 35.107 ( -0.015 0.000 4.230) 4.230 35.122 ( -0.193 0.000 2.235) 2.243 35.165 ( -0.277 0.000 -1.908) 1.928 35.192 ( 0.298 0.000 -3.995) 4.006 88.879 ( 1.507 0.000 2.135) 2.613 88.929 ( 1.624 0.000 -2.881) 3.307 89.280 ( -4.948 0.000 13.663) 14.532 89.599 ( -7.394 0.000 -18.060) 19.516 ======================= Grid point 170 (60/72) ======================= q-point: ( 0.45 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.048 ( -0.659 0.000 4.887) 4.931 1.147 ( 0.877 0.000 -0.133) 0.887 1.169 ( 0.535 0.000 -2.749) 2.801 1.181 ( -0.521 0.000 -7.847) 7.864 1.355 ( 0.272 0.000 0.494) 0.564 1.373 ( 0.670 0.000 -1.222) 1.393 1.510 ( 3.290 0.000 3.720) 4.966 1.581 ( 3.870 0.000 -1.993) 4.353 1.683 ( 0.301 0.000 9.359) 9.364 1.856 ( 0.444 0.000 -1.684) 1.742 1.897 ( -0.097 0.000 6.647) 6.648 1.959 ( -0.526 0.000 15.456) 15.465 2.005 ( 0.079 0.000 -5.520) 5.521 2.052 ( -0.516 0.000 20.250) 20.256 2.284 ( 1.603 0.000 -2.527) 2.993 2.390 ( -1.035 0.000 -16.997) 17.028 2.441 ( 3.100 0.000 1.986) 3.682 2.547 ( 0.847 0.000 2.772) 2.898 2.625 ( 0.245 0.000 -13.884) 13.887 2.648 ( 0.477 0.000 -4.841) 4.865 2.909 ( -0.787 0.000 -1.043) 1.306 2.912 ( -0.418 0.000 -2.701) 2.733 2.993 ( -0.215 0.000 1.012) 1.034 3.013 ( 0.380 0.000 -0.913) 0.989 3.267 ( 0.728 0.000 4.498) 4.557 3.374 ( 2.260 0.000 -6.585) 6.962 3.590 ( -1.986 0.000 2.347) 3.075 3.640 ( -1.098 0.000 -2.266) 2.518 3.712 ( -0.480 0.000 2.409) 2.456 3.771 ( -0.603 0.000 -3.307) 3.362 4.060 ( -1.561 0.000 2.930) 3.320 4.127 ( -1.242 0.000 -3.768) 3.967 4.482 ( 1.850 0.000 7.451) 7.678 4.538 ( 6.723 0.000 1.120) 6.816 4.643 ( -2.717 0.000 -0.059) 2.718 4.716 ( -6.401 0.000 -7.181) 9.620 5.457 ( -0.613 0.000 14.210) 14.224 5.757 ( -0.503 0.000 -15.155) 15.163 5.765 ( 0.398 0.000 14.448) 14.454 6.051 ( 0.391 0.000 -13.832) 13.838 12.295 ( -0.272 0.000 14.984) 14.986 12.478 ( 0.086 0.000 18.917) 18.917 12.602 ( -0.430 0.000 -15.460) 15.466 12.858 ( -0.183 0.000 -18.627) 18.628 13.493 ( 0.254 0.000 3.562) 3.571 13.519 ( -0.017 0.000 1.787) 1.787 13.531 ( 0.024 0.000 1.388) 1.388 13.552 ( -0.068 0.000 -2.002) 2.004 13.790 ( 0.150 0.000 -0.684) 0.700 13.830 ( 0.631 0.000 -3.668) 3.722 13.966 ( 0.090 0.000 4.031) 4.032 14.064 ( 0.297 0.000 -5.807) 5.814 16.524 ( 0.605 0.000 23.516) 23.524 16.551 ( -0.567 0.000 24.111) 24.118 16.958 ( 0.202 0.000 -19.908) 19.909 16.999 ( -0.869 0.000 -20.574) 20.592 17.626 ( -0.131 0.000 1.171) 1.178 17.654 ( 0.105 0.000 -1.741) 1.745 17.684 ( -1.343 0.000 2.195) 2.573 17.732 ( -1.606 0.000 -2.545) 3.009 23.777 ( 0.273 0.000 4.055) 4.064 23.853 ( 0.431 0.000 0.053) 0.434 23.874 ( -1.724 0.000 3.326) 3.746 24.024 ( -2.035 0.000 -8.042) 8.295 26.372 ( 1.855 0.000 0.865) 2.046 26.411 ( 1.954 0.000 -2.729) 3.357 26.652 ( 1.251 0.000 2.162) 2.498 26.708 ( 1.008 0.000 4.912) 5.014 26.724 ( 1.950 0.000 -4.668) 5.059 26.811 ( -0.684 0.000 2.814) 2.896 26.834 ( 1.200 0.000 -6.807) 6.912 26.909 ( -0.184 0.000 -6.017) 6.019 27.507 ( -1.566 0.000 5.979) 6.181 27.553 ( -1.639 0.000 8.677) 8.830 27.595 ( -2.752 0.000 -1.187) 2.997 27.706 ( -2.198 0.000 -5.144) 5.594 35.107 ( 0.003 0.000 4.497) 4.497 35.119 ( -0.074 0.000 2.211) 2.212 35.161 ( -0.110 0.000 -1.955) 1.958 35.196 ( 0.113 0.000 -4.284) 4.285 88.901 ( 0.625 0.000 1.969) 2.065 88.951 ( 0.620 0.000 -3.073) 3.135 89.211 ( -1.907 0.000 12.623) 12.766 89.497 ( -2.776 0.000 -15.806) 16.048 ======================= Grid point 176 (61/72) ======================= q-point: ( 0.00 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.781 ( 0.000 5.982 10.020) 11.670 0.844 ( 0.000 10.505 8.819) 13.716 0.975 ( 0.000 3.595 -9.436) 10.097 0.992 ( 0.000 2.401 -3.474) 4.223 1.121 ( 0.000 0.114 -2.526) 2.528 1.163 ( 0.000 -1.508 -4.473) 4.720 1.344 ( 0.000 -6.850 0.575) 6.875 1.379 ( 0.000 -4.545 -2.868) 5.375 1.772 ( 0.000 0.894 8.599) 8.646 1.820 ( 0.000 0.502 10.905) 10.917 1.833 ( 0.000 -1.987 19.192) 19.295 2.011 ( 0.000 -6.614 -1.713) 6.832 2.100 ( 0.000 1.488 8.997) 9.119 2.220 ( 0.000 -4.869 9.031) 10.260 2.339 ( 0.000 1.525 -1.169) 1.922 2.356 ( 0.000 3.431 0.045) 3.432 2.415 ( 0.000 -0.015 -1.706) 1.706 2.477 ( 0.000 2.433 1.812) 3.033 2.532 ( 0.000 2.897 -21.403) 21.598 2.666 ( 0.000 -1.161 -17.729) 17.767 2.727 ( 0.000 2.318 3.852) 4.496 2.871 ( 0.000 5.761 -8.423) 10.205 2.926 ( 0.000 -2.602 4.842) 5.497 3.030 ( 0.000 -0.569 -4.825) 4.859 3.363 ( 0.000 0.713 0.952) 1.189 3.392 ( 0.000 0.890 -1.947) 2.140 3.465 ( 0.000 -3.126 -0.994) 3.280 3.482 ( 0.000 -2.766 -2.663) 3.840 4.004 ( 0.000 0.516 6.026) 6.048 4.019 ( 0.000 -0.141 7.479) 7.480 4.110 ( 0.000 1.295 -4.462) 4.646 4.153 ( 0.000 -0.499 -5.824) 5.846 4.647 ( 0.000 3.662 6.108) 7.122 4.746 ( 0.000 3.707 -2.835) 4.667 4.794 ( 0.000 -1.708 5.017) 5.300 4.884 ( 0.000 -1.514 -3.804) 4.095 5.476 ( 0.000 4.575 11.262) 12.156 5.732 ( 0.000 -4.858 13.605) 14.446 5.749 ( 0.000 4.647 -14.715) 15.431 6.014 ( 0.000 -4.534 -14.090) 14.801 12.392 ( 0.000 -0.497 18.013) 18.020 12.402 ( 0.000 -0.745 19.021) 19.035 12.748 ( 0.000 0.234 -17.371) 17.372 12.796 ( 0.000 -1.574 -20.062) 20.123 13.501 ( 0.000 0.883 2.966) 3.094 13.538 ( 0.000 0.298 -0.858) 0.909 13.541 ( 0.000 -0.541 1.982) 2.054 13.574 ( 0.000 -1.026 -1.253) 1.619 13.801 ( 0.000 2.250 0.626) 2.335 13.830 ( 0.000 2.702 -2.710) 3.828 13.887 ( 0.000 -1.145 2.154) 2.439 13.945 ( 0.000 -1.165 -3.922) 4.092 16.493 ( 0.000 1.027 27.651) 27.670 16.586 ( 0.000 -2.428 30.763) 30.859 16.993 ( 0.000 1.420 -22.234) 22.279 17.160 ( 0.000 -5.422 -26.154) 26.710 17.825 ( 0.000 1.085 0.817) 1.358 17.853 ( 0.000 2.492 -2.114) 3.268 17.867 ( 0.000 -0.470 2.345) 2.391 17.925 ( 0.000 -0.623 -3.226) 3.285 23.786 ( 0.000 4.386 6.357) 7.723 23.924 ( 0.000 7.184 -7.593) 10.453 24.000 ( 0.000 -3.404 10.763) 11.289 24.245 ( 0.000 -4.654 -13.598) 14.372 25.895 ( 0.000 2.154 2.608) 3.383 25.954 ( 0.000 1.982 -3.149) 3.721 26.011 ( 0.000 -2.056 1.730) 2.687 26.049 ( 0.000 -1.452 -2.076) 2.534 26.686 ( 0.000 2.042 1.985) 2.847 26.747 ( 0.000 2.186 -4.357) 4.875 26.807 ( 0.000 -2.207 1.252) 2.537 26.844 ( 0.000 -1.297 -2.501) 2.818 28.041 ( 0.000 3.641 8.266) 9.033 28.147 ( 0.000 2.901 -2.207) 3.645 28.316 ( 0.000 -6.141 5.399) 8.177 28.394 ( 0.000 -6.804 -2.138) 7.132 35.117 ( 0.000 0.220 2.895) 2.904 35.133 ( 0.000 -0.335 2.678) 2.699 35.171 ( 0.000 0.165 -2.482) 2.487 35.181 ( 0.000 -0.189 -2.072) 2.081 88.907 ( 0.000 12.508 5.421) 13.633 89.062 ( 0.000 21.450 -10.319) 23.803 89.533 ( 0.000 -10.194 17.246) 20.033 89.978 ( 0.000 -12.756 -27.425) 30.246 ======================= Grid point 177 (62/72) ======================= q-point: ( 0.09 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.749 ( -1.246 5.131 10.586) 11.830 0.886 ( 2.462 7.186 2.328) 7.945 0.997 ( 3.665 4.964 -4.698) 7.755 1.042 ( 3.593 0.629 -2.336) 4.331 1.129 ( 0.794 0.617 -2.821) 2.995 1.169 ( 0.310 -2.297 -4.391) 4.965 1.334 ( -0.730 -4.542 0.496) 4.627 1.368 ( -0.925 -3.698 -2.880) 4.777 1.740 ( -2.938 1.033 9.159) 9.674 1.791 ( -3.711 -1.442 15.090) 15.607 1.823 ( 0.194 0.194 8.470) 8.475 1.966 ( -3.694 -4.704 -3.379) 6.869 2.061 ( -3.039 1.739 11.952) 12.454 2.182 ( -2.674 -1.379 13.047) 13.390 2.280 ( -1.755 2.197 -2.220) 3.583 2.320 ( -2.184 2.035 0.628) 3.050 2.434 ( -1.154 -1.404 -1.571) 2.402 2.524 ( 2.056 -1.041 -11.915) 12.136 2.555 ( 1.549 -0.873 -12.275) 12.403 2.668 ( -0.512 -1.949 -17.528) 17.643 2.758 ( 3.857 4.237 5.884) 8.213 2.897 ( 2.585 6.175 -7.275) 9.886 2.947 ( 1.555 -1.817 4.310) 4.929 3.035 ( 0.184 -0.070 -4.077) 4.082 3.353 ( -0.909 1.263 0.739) 1.722 3.371 ( -1.483 1.265 -1.205) 2.292 3.492 ( 1.997 -3.553 -0.887) 4.172 3.507 ( 2.245 -3.557 -2.337) 4.812 3.984 ( -1.910 1.136 5.980) 6.380 4.017 ( -0.378 0.419 5.772) 5.799 4.103 ( -0.596 0.778 -3.253) 3.398 4.156 ( 0.279 -0.994 -5.302) 5.401 4.619 ( -2.770 3.899 6.091) 7.744 4.710 ( -3.321 3.534 -1.177) 4.990 4.790 ( -0.666 -1.487 3.417) 3.786 4.880 ( -0.382 -2.022 -4.551) 4.995 5.488 ( 1.107 4.259 11.581) 12.389 5.726 ( -0.540 -4.519 13.557) 14.300 5.762 ( 1.248 4.261 -14.580) 15.241 6.009 ( -0.478 -4.291 -14.113) 14.759 12.382 ( -0.754 0.031 17.526) 17.542 12.411 ( 0.738 -1.066 19.447) 19.490 12.733 ( -1.165 1.043 -17.296) 17.366 12.814 ( 1.291 -1.957 -20.308) 20.443 13.495 ( -0.495 0.866 3.210) 3.361 13.531 ( -0.510 -0.116 0.542) 0.753 13.542 ( -0.040 -0.064 0.798) 0.802 13.574 ( -0.045 -0.972 -1.347) 1.662 13.799 ( -0.166 2.094 0.617) 2.189 13.831 ( -0.045 2.637 -2.865) 3.894 13.887 ( 0.171 -1.137 2.238) 2.516 13.948 ( 0.401 -1.455 -4.059) 4.331 16.495 ( 0.153 1.002 27.331) 27.350 16.582 ( -0.376 -2.237 30.065) 30.150 16.989 ( -0.337 1.352 -22.071) 22.114 17.140 ( -1.900 -4.711 -25.233) 25.739 17.800 ( -2.340 1.303 0.974) 2.851 17.826 ( -2.292 2.385 -1.433) 3.605 17.860 ( -1.078 -0.575 1.849) 2.217 17.916 ( -1.004 -0.985 -3.309) 3.595 23.789 ( 0.315 4.208 6.387) 7.655 23.928 ( 0.215 6.810 -7.318) 9.999 23.999 ( -0.252 -3.315 10.613) 11.121 24.246 ( -0.244 -4.801 -13.890) 14.699 25.938 ( 4.295 2.321 2.385) 5.433 25.994 ( 4.123 2.323 -3.159) 5.690 26.066 ( 5.404 -2.361 1.814) 6.170 26.109 ( 5.814 -1.745 -2.408) 6.530 26.689 ( 0.378 2.159 2.037) 2.992 26.752 ( 0.540 2.305 -4.440) 5.032 26.815 ( 0.678 -2.251 1.335) 2.703 26.855 ( 0.964 -1.343 -2.700) 3.166 27.990 ( -4.990 3.402 7.855) 9.908 28.084 ( -6.125 2.721 -1.224) 6.813 28.253 ( -6.258 -5.861 4.370) 9.623 28.310 ( -8.022 -5.806 -1.059) 9.959 35.116 ( -0.114 0.237 3.011) 3.022 35.131 ( -0.132 -0.313 2.644) 2.666 35.173 ( 0.164 0.108 -2.585) 2.592 35.180 ( -0.092 -0.146 -2.083) 2.090 88.909 ( 0.135 11.701 5.497) 12.928 89.056 ( -0.488 19.847 -9.298) 21.923 89.504 ( -2.962 -9.641 16.669) 19.483 89.936 ( -4.244 -12.629 -26.671) 29.813 ======================= Grid point 178 (63/72) ======================= q-point: ( 0.18 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.782 ( 5.312 1.090 9.625) 11.047 0.954 ( 5.466 1.805 -5.071) 7.672 1.077 ( -0.695 -6.085 1.707) 6.358 1.102 ( 5.951 5.790 0.735) 8.335 1.164 ( 1.004 -2.002 -3.713) 4.336 1.181 ( 3.599 4.787 -5.744) 8.299 1.333 ( 0.713 1.239 0.025) 1.429 1.359 ( 0.440 -1.498 -2.740) 3.154 1.686 ( -1.831 1.243 7.897) 8.201 1.730 ( -1.452 -0.114 7.076) 7.225 1.833 ( 0.808 -1.172 5.810) 5.982 1.912 ( -1.204 -3.613 -3.961) 5.494 2.020 ( -1.058 1.506 18.875) 18.965 2.137 ( -2.068 -1.019 15.057) 15.232 2.270 ( 0.139 0.573 -2.074) 2.156 2.283 ( -1.430 2.440 -0.061) 2.829 2.402 ( -1.475 -1.078 -3.636) 4.070 2.544 ( 0.299 -3.339 -12.168) 12.621 2.560 ( -0.582 -2.543 -12.221) 12.496 2.639 ( -2.120 -2.666 -15.944) 16.304 2.857 ( 5.226 3.657 4.478) 7.793 2.953 ( 2.322 4.042 -3.114) 5.606 2.968 ( 0.696 0.240 1.188) 1.398 3.028 ( -0.919 0.860 -3.174) 3.415 3.333 ( -0.884 2.392 0.586) 2.617 3.342 ( -1.517 2.372 -0.429) 2.848 3.533 ( 2.059 -4.599 -0.060) 5.039 3.551 ( 1.984 -4.721 -1.661) 5.384 3.934 ( -2.963 2.824 5.416) 6.789 3.996 ( -2.015 2.561 0.910) 3.383 4.094 ( -0.208 -1.296 0.653) 1.466 4.160 ( 0.014 -2.240 -4.275) 4.826 4.548 ( -4.098 4.593 5.971) 8.576 4.630 ( -4.490 4.279 -0.316) 6.211 4.767 ( -1.551 -2.023 2.933) 3.886 4.869 ( -0.824 -3.226 -5.956) 6.824 5.513 ( 1.205 3.600 12.286) 12.859 5.714 ( -0.636 -3.824 13.750) 14.286 5.791 ( 1.460 3.517 -14.594) 15.083 5.998 ( -0.533 -3.725 -14.185) 14.676 12.365 ( -1.013 0.883 17.275) 17.327 12.427 ( 0.790 -1.504 19.397) 19.471 12.709 ( -1.289 2.245 -17.036) 17.231 12.834 ( 0.657 -2.366 -20.535) 20.681 13.485 ( -0.412 0.774 3.641) 3.745 13.521 ( -0.493 -0.370 1.517) 1.637 13.540 ( -0.136 0.198 0.264) 0.357 13.570 ( -0.388 -0.843 -1.378) 1.661 13.796 ( -0.108 2.003 0.469) 2.060 13.829 ( -0.020 2.894 -3.205) 4.318 13.898 ( 0.899 -1.546 2.404) 2.996 13.965 ( 1.337 -2.094 -4.472) 5.116 16.499 ( 0.297 0.931 26.464) 26.482 16.573 ( -0.490 -1.786 28.365) 28.425 16.980 ( -0.537 1.178 -21.631) 21.669 17.095 ( -2.485 -3.277 -23.380) 23.739 17.745 ( -2.997 1.512 1.193) 3.562 17.774 ( -2.901 2.519 -1.566) 4.149 17.824 ( -2.442 -1.140 2.229) 3.497 17.883 ( -2.389 -1.502 -3.314) 4.353 23.795 ( 0.175 3.653 6.273) 7.261 23.927 ( -0.445 5.549 -5.880) 8.097 23.985 ( -1.253 -2.738 9.185) 9.666 24.221 ( -2.549 -4.650 -13.317) 14.334 26.055 ( 7.257 2.479 1.871) 7.893 26.107 ( 7.078 2.998 -3.212) 8.331 26.207 ( 8.520 -3.102 2.094) 9.306 26.260 ( 9.106 -2.460 -3.154) 9.946 26.700 ( 0.689 2.452 2.235) 3.389 26.768 ( 1.051 2.557 -4.714) 5.465 26.829 ( 0.662 -2.212 1.604) 2.812 26.877 ( 1.238 -1.367 -3.270) 3.754 27.860 ( -7.838 2.717 7.070) 10.900 27.929 ( -9.044 2.310 1.000) 9.388 28.085 ( -10.570 -5.081 2.544) 12.000 28.117 ( -10.614 -3.758 -0.196) 11.262 35.113 ( -0.144 0.248 3.304) 3.317 35.128 ( -0.214 -0.278 2.608) 2.631 35.176 ( 0.077 -0.019 -2.597) 2.598 35.178 ( 0.028 -0.020 -2.436) 2.436 88.913 ( 0.327 9.626 5.545) 11.114 89.047 ( -0.396 16.164 -7.525) 17.834 89.423 ( -5.017 -8.265 15.247) 18.054 89.818 ( -7.552 -11.759 -24.025) 27.794 ======================= Grid point 179 (64/72) ======================= q-point: ( 0.27 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.936 ( 8.993 -2.106 7.122) 11.663 1.046 ( 0.161 -5.369 5.871) 7.958 1.099 ( 5.732 -1.194 -8.846) 10.608 1.176 ( 1.100 -3.414 -6.795) 7.684 1.223 ( 6.839 6.451 2.376) 9.697 1.284 ( 5.357 5.081 -3.715) 8.265 1.363 ( 3.004 2.600 -0.104) 3.974 1.384 ( 1.717 1.863 -2.221) 3.369 1.674 ( 0.380 1.176 7.462) 7.564 1.745 ( 2.569 -0.292 3.344) 4.227 1.852 ( 1.091 -2.246 3.289) 4.129 1.921 ( 1.673 -3.608 -4.071) 5.691 2.009 ( -0.396 0.730 22.058) 22.073 2.097 ( -2.119 -1.614 16.457) 16.671 2.263 ( -0.014 2.155 -1.989) 2.933 2.286 ( 1.337 1.533 0.301) 2.056 2.390 ( 0.400 -1.135 -5.638) 5.765 2.535 ( -1.987 -2.679 -11.290) 11.772 2.552 ( 0.822 -3.054 -12.346) 12.744 2.606 ( -0.893 -2.740 -14.267) 14.555 2.940 ( 3.012 1.154 2.803) 4.274 2.955 ( -0.805 0.601 1.656) 1.937 2.992 ( -0.365 1.678 -2.651) 3.159 3.005 ( -0.363 1.694 -2.756) 3.256 3.315 ( -0.992 3.797 0.848) 4.015 3.328 ( 0.508 3.604 -0.187) 3.644 3.564 ( 0.911 -5.293 0.298) 5.379 3.578 ( 0.623 -5.461 -0.843) 5.560 3.876 ( -2.857 4.778 4.078) 6.901 3.941 ( -3.282 4.578 -2.091) 6.008 4.090 ( -0.567 -3.357 2.168) 4.036 4.150 ( -1.162 -3.587 -3.335) 5.033 4.478 ( -2.501 5.229 5.728) 8.149 4.550 ( -3.356 5.145 0.310) 6.151 4.731 ( -2.099 -2.527 3.043) 4.478 4.843 ( -1.951 -4.145 -6.834) 8.228 5.527 ( 0.128 3.287 13.028) 13.437 5.706 ( 0.012 -3.304 13.871) 14.259 5.811 ( 0.471 3.074 -14.616) 14.943 5.993 ( 0.077 -3.314 -14.225) 14.606 12.345 ( -0.982 1.595 16.904) 17.007 12.440 ( 0.496 -1.948 19.058) 19.164 12.682 ( -1.394 2.995 -16.706) 17.030 12.838 ( -0.220 -2.687 -19.976) 20.158 13.482 ( 0.153 0.582 3.772) 3.820 13.514 ( -0.216 -0.548 2.233) 2.309 13.538 ( -0.069 0.334 -0.044) 0.344 13.561 ( -0.521 -0.545 -1.362) 1.557 13.797 ( 0.220 1.912 0.392) 1.964 13.835 ( 0.734 3.403 -3.682) 5.067 13.917 ( 0.963 -2.160 2.783) 3.652 13.995 ( 1.560 -2.550 -5.075) 5.890 16.507 ( 0.459 0.808 25.301) 25.318 16.564 ( -0.437 -1.274 26.433) 26.467 16.970 ( -0.481 0.951 -21.032) 21.059 17.049 ( -2.112 -2.026 -21.793) 21.989 17.690 ( -2.502 1.452 1.217) 3.138 17.719 ( -2.526 2.276 -1.672) 3.789 17.770 ( -2.974 -1.321 2.417) 4.053 17.827 ( -3.171 -1.667 -3.096) 4.734 23.795 ( -0.146 2.799 5.804) 6.445 23.908 ( -1.398 3.270 -2.066) 4.112 23.951 ( -2.059 -1.226 5.043) 5.584 24.150 ( -4.421 -3.841 -11.290) 12.719 26.203 ( 7.445 2.567 1.603) 8.037 26.253 ( 7.391 3.476 -3.239) 8.787 26.378 ( 8.502 -3.963 2.384) 9.679 26.441 ( 8.820 -3.494 -3.793) 10.216 26.716 ( 0.995 2.801 2.552) 3.917 26.793 ( 1.419 2.701 -5.143) 5.980 26.836 ( -0.069 -1.821 2.047) 2.740 26.898 ( 0.743 -1.193 -4.156) 4.388 27.704 ( -7.635 1.744 6.678) 10.292 27.756 ( -8.083 1.689 3.146) 8.836 27.868 ( -10.702 -2.890 1.768) 11.225 27.920 ( -9.272 -2.853 -1.928) 9.891 35.110 ( -0.111 0.212 3.676) 3.683 35.123 ( -0.240 -0.256 2.625) 2.648 35.174 ( -0.193 0.175 -2.239) 2.254 35.183 ( 0.298 -0.164 -3.344) 3.361 88.921 ( 0.473 7.116 5.323) 8.899 89.042 ( -0.133 12.200 -6.313) 13.737 89.319 ( -5.422 -6.544 13.456) 15.915 89.658 ( -8.347 -9.905 -20.063) 23.881 ======================= Grid point 180 (65/72) ======================= q-point: ( 0.36 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.053 ( 0.816 -1.053 4.863) 5.042 1.077 ( 4.734 -1.707 3.455) 6.104 1.168 ( 1.791 0.246 -5.266) 5.567 1.196 ( 0.543 -0.690 -7.050) 7.104 1.358 ( 4.882 2.659 0.004) 5.559 1.362 ( 2.817 2.381 -0.505) 3.723 1.429 ( 3.605 2.134 0.595) 4.231 1.468 ( 6.682 1.236 -2.160) 7.130 1.689 ( 0.892 1.563 8.403) 8.593 1.806 ( 3.021 -1.220 2.546) 4.135 1.872 ( 0.842 -1.829 0.113) 2.017 1.946 ( 0.201 -2.578 2.733) 3.762 1.996 ( -0.771 -0.057 15.393) 15.413 2.058 ( -1.661 -1.605 17.848) 17.996 2.278 ( 1.505 2.924 -2.928) 4.403 2.345 ( 4.581 0.053 1.412) 4.794 2.403 ( 0.165 -0.727 -10.187) 10.214 2.504 ( -0.392 -2.470 -4.987) 5.579 2.578 ( 1.567 -2.403 -13.093) 13.403 2.605 ( 0.776 -2.368 -11.514) 11.781 2.938 ( -0.785 1.031 0.110) 1.301 2.960 ( -1.814 1.678 -1.631) 2.961 2.978 ( 1.029 -0.673 1.584) 2.005 3.006 ( -0.265 0.088 -1.278) 1.308 3.307 ( 0.060 4.420 2.722) 5.191 3.357 ( 2.342 3.461 -2.188) 4.717 3.562 ( -1.267 -5.268 0.593) 5.450 3.577 ( -0.390 -4.996 -0.542) 5.040 3.827 ( -2.019 5.540 2.184) 6.288 3.879 ( -2.780 5.379 -2.752) 6.651 4.059 ( -2.440 -3.988 2.200) 5.166 4.116 ( -2.155 -4.142 -3.275) 5.703 4.472 ( 2.102 3.917 4.505) 6.329 4.509 ( -0.818 4.372 2.694) 5.200 4.686 ( -2.381 -1.772 1.722) 3.431 4.787 ( -3.816 -3.691 -6.883) 8.693 5.519 ( -0.729 3.687 13.586) 14.096 5.713 ( 0.558 -3.396 14.011) 14.428 5.810 ( -0.462 3.359 -14.761) 15.146 6.000 ( 0.576 -3.403 -14.158) 14.572 12.328 ( -0.688 1.981 16.275) 16.410 12.446 ( 0.171 -2.324 18.733) 18.878 12.657 ( -1.145 3.262 -16.337) 16.699 12.829 ( -0.545 -3.006 -19.009) 19.253 13.489 ( 0.451 0.391 3.588) 3.637 13.512 ( 0.051 -0.505 2.484) 2.535 13.537 ( -0.006 0.392 0.118) 0.410 13.553 ( -0.250 -0.258 -1.566) 1.607 13.803 ( 0.352 1.902 0.752) 2.075 13.855 ( 1.118 3.483 -4.288) 5.637 13.932 ( 0.492 -2.454 3.304) 4.145 14.021 ( 1.036 -2.652 -5.646) 6.323 16.517 ( 0.592 0.601 24.213) 24.228 16.555 ( -0.427 -0.782 24.858) 24.874 16.963 ( -0.172 0.694 -20.419) 20.432 17.014 ( -1.484 -1.157 -20.807) 20.891 17.651 ( -1.409 1.170 1.169) 2.173 17.680 ( -1.401 1.651 -1.698) 2.752 17.714 ( -2.568 -1.084 2.272) 3.596 17.765 ( -2.933 -1.433 -2.732) 4.257 23.792 ( -0.136 1.872 5.113) 5.446 23.877 ( -1.618 0.590 3.453) 3.858 23.912 ( -1.786 0.843 -0.920) 2.178 24.062 ( -4.166 -2.779 -8.995) 10.295 26.331 ( 5.334 2.691 1.544) 6.171 26.380 ( 5.308 3.593 -3.219) 7.173 26.521 ( 5.757 -4.562 2.414) 7.732 26.581 ( 5.090 -4.186 -3.263) 7.354 26.742 ( 1.678 2.743 2.224) 3.910 26.822 ( 1.424 2.354 -5.521) 6.168 26.826 ( -0.708 -1.100 2.429) 2.759 26.905 ( 0.032 -0.854 -5.188) 5.258 27.578 ( -4.992 0.921 6.616) 8.339 27.624 ( -5.429 0.454 5.965) 8.079 27.692 ( -6.906 -0.531 -0.177) 6.929 27.767 ( -6.110 -2.087 -3.787) 7.485 35.109 ( -0.058 0.143 4.024) 4.027 35.119 ( -0.198 -0.243 2.668) 2.687 35.170 ( -0.157 0.382 -2.353) 2.389 35.188 ( 0.235 -0.294 -3.776) 3.795 88.930 ( 0.468 4.970 4.902) 6.997 89.041 ( 0.079 9.086 -5.814) 10.787 89.222 ( -4.176 -4.984 11.942) 13.597 89.510 ( -6.327 -7.813 -16.442) 19.272 ======================= Grid point 181 (66/72) ======================= q-point: ( 0.45 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.066 ( 0.404 1.571 4.294) 4.590 1.133 ( 1.347 -0.765 1.465) 2.132 1.187 ( 0.275 0.852 -6.700) 6.760 1.198 ( -0.011 0.912 -5.070) 5.152 1.395 ( 0.747 2.685 -0.078) 2.788 1.405 ( 0.854 3.819 -0.976) 4.034 1.503 ( 2.439 -0.852 3.196) 4.110 1.572 ( 3.072 -1.212 -2.654) 4.237 1.702 ( 0.354 1.780 9.037) 9.217 1.845 ( 0.983 -3.116 4.807) 5.812 1.875 ( -0.606 0.472 -1.232) 1.452 1.949 ( 1.076 -1.062 12.517) 12.608 1.979 ( -1.273 -1.176 2.887) 3.367 2.036 ( -0.538 -1.790 19.326) 19.416 2.313 ( 1.435 2.463 -4.562) 5.379 2.387 ( -0.875 -0.411 -15.180) 15.210 2.432 ( 2.878 -0.449 1.814) 3.432 2.513 ( 0.520 -2.808 3.164) 4.262 2.605 ( 1.006 -1.124 -14.598) 14.676 2.627 ( 0.887 -1.682 -8.047) 8.269 2.928 ( -0.261 1.411 -1.066) 1.787 2.933 ( -0.812 1.765 -0.920) 2.150 2.984 ( -0.149 -0.839 1.058) 1.359 3.004 ( 0.128 -0.872 -0.858) 1.230 3.312 ( 0.252 3.763 4.412) 5.804 3.405 ( 1.988 2.608 -5.093) 6.057 3.528 ( -1.583 -4.561 2.069) 5.252 3.568 ( -0.406 -4.066 -1.601) 4.389 3.798 ( -0.908 5.195 1.333) 5.440 3.841 ( -1.051 5.185 -2.826) 5.998 4.016 ( -1.433 -3.783 2.708) 4.868 4.079 ( -1.195 -4.127 -3.639) 5.631 4.506 ( 0.341 1.846 7.394) 7.629 4.546 ( 4.095 0.439 3.077) 5.141 4.648 ( -1.114 0.481 -2.150) 2.469 4.700 ( -4.511 -1.342 -6.871) 8.328 5.507 ( -0.413 4.207 13.860) 14.491 5.723 ( 0.300 -3.695 14.176) 14.653 5.801 ( -0.325 3.831 -14.930) 15.417 6.010 ( 0.299 -3.653 -14.082) 14.551 12.319 ( -0.243 2.118 15.777) 15.920 12.448 ( 0.023 -2.547 18.541) 18.715 12.641 ( -0.443 3.305 -16.090) 16.432 12.821 ( -0.261 -3.221 -18.347) 18.629 13.497 ( 0.223 0.286 3.425) 3.444 13.514 ( 0.067 -0.377 2.484) 2.514 13.537 ( -0.003 0.404 0.349) 0.534 13.550 ( -0.032 -0.140 -1.730) 1.736 13.809 ( 0.179 1.903 1.167) 2.239 13.873 ( 0.559 3.402 -4.950) 6.032 13.937 ( 0.074 -2.533 3.897) 4.649 14.034 ( 0.333 -2.586 -5.991) 6.534 16.528 ( 0.460 0.323 23.562) 23.569 16.547 ( -0.367 -0.354 23.983) 23.988 16.963 ( 0.093 0.437 -19.949) 19.954 16.992 ( -0.658 -0.611 -20.413) 20.432 17.635 ( -0.297 0.813 1.222) 1.497 17.665 ( -0.202 0.950 -1.775) 2.023 17.676 ( -1.156 -0.683 1.983) 2.395 17.720 ( -1.409 -1.010 -2.389) 2.952 23.791 ( 0.028 1.188 4.595) 4.746 23.853 ( -0.717 -0.846 6.565) 6.658 23.887 ( -0.680 1.950 -4.328) 4.795 24.001 ( -1.759 -1.984 -7.541) 7.993 26.403 ( 1.910 2.803 1.499) 3.708 26.452 ( 1.908 3.527 -3.245) 5.159 26.596 ( 1.844 -4.542 2.154) 5.354 26.640 ( 1.289 -3.648 -1.233) 4.061 26.775 ( 1.264 1.705 0.444) 2.169 26.809 ( -0.763 -0.301 3.168) 3.272 26.848 ( 0.851 1.339 -6.066) 6.271 26.903 ( -0.148 -0.612 -5.952) 5.986 27.513 ( -1.623 0.541 6.449) 6.672 27.547 ( -2.164 -0.594 8.935) 9.212 27.606 ( -2.032 1.131 -2.437) 3.369 27.687 ( -2.045 -1.626 -4.749) 5.420 35.108 ( -0.015 0.088 4.248) 4.249 35.116 ( -0.079 -0.236 2.691) 2.702 35.168 ( -0.060 0.516 -2.439) 2.494 35.192 ( 0.090 -0.373 -4.030) 4.048 88.938 ( 0.224 3.712 4.544) 5.872 89.043 ( 0.108 7.469 -5.900) 9.518 89.164 ( -1.624 -4.107 11.367) 12.195 89.423 ( -2.349 -6.451 -14.396) 15.949 ======================= Grid point 187 (67/72) ======================= q-point: ( 0.00 -0.50 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.924 ( 0.000 -6.099 6.906) 9.213 0.924 ( 0.000 6.099 6.906) 9.213 1.040 ( 0.000 -0.646 -3.666) 3.723 1.040 ( 0.000 0.646 -3.666) 3.723 1.159 ( 0.000 -6.957 0.710) 6.994 1.159 ( 0.000 6.957 0.710) 6.994 1.240 ( 0.000 -7.470 -5.926) 9.535 1.240 ( 0.000 7.470 -5.926) 9.535 1.794 ( 0.000 -1.284 13.635) 13.695 1.794 ( 0.000 1.284 13.635) 13.695 1.878 ( 0.000 -4.852 3.891) 6.219 1.878 ( 0.000 4.852 3.891) 6.219 2.143 ( 0.000 -2.550 10.453) 10.760 2.143 ( 0.000 2.550 10.453) 10.760 2.383 ( 0.000 -2.228 -1.731) 2.821 2.383 ( 0.000 2.228 -1.731) 2.821 2.445 ( 0.000 -4.024 -0.346) 4.039 2.445 ( 0.000 4.024 -0.346) 4.039 2.609 ( 0.000 -3.658 -18.662) 19.017 2.609 ( 0.000 3.658 -18.662) 19.017 2.832 ( 0.000 -5.734 6.012) 8.308 2.832 ( 0.000 5.734 6.012) 8.308 2.988 ( 0.000 -3.797 -8.086) 8.933 2.988 ( 0.000 3.797 -8.086) 8.933 3.398 ( 0.000 -2.579 -0.115) 2.582 3.398 ( 0.000 2.579 -0.115) 2.582 3.423 ( 0.000 -2.118 -2.481) 3.262 3.423 ( 0.000 2.118 -2.481) 3.262 4.014 ( 0.000 -0.357 6.803) 6.813 4.014 ( 0.000 0.357 6.803) 6.813 4.136 ( 0.000 -1.018 -5.257) 5.355 4.136 ( 0.000 1.018 -5.257) 5.355 4.734 ( 0.000 -3.719 5.473) 6.617 4.734 ( 0.000 3.719 5.473) 6.617 4.830 ( 0.000 -3.424 -3.390) 4.818 4.830 ( 0.000 3.424 -3.390) 4.818 5.602 ( 0.000 -6.439 12.294) 13.878 5.602 ( 0.000 6.439 12.294) 13.878 5.883 ( 0.000 -6.878 -14.818) 16.336 5.883 ( 0.000 6.878 -14.818) 16.336 12.388 ( 0.000 -0.298 18.559) 18.561 12.388 ( 0.000 0.298 18.559) 18.561 12.763 ( 0.000 -1.200 -18.590) 18.628 12.763 ( 0.000 1.200 -18.590) 18.628 13.524 ( 0.000 -1.061 2.065) 2.321 13.524 ( 0.000 1.061 2.065) 2.321 13.550 ( 0.000 -0.922 -0.557) 1.077 13.550 ( 0.000 0.922 -0.557) 1.077 13.851 ( 0.000 -2.114 1.552) 2.623 13.851 ( 0.000 2.114 1.552) 2.623 13.899 ( 0.000 -3.007 -3.504) 4.617 13.899 ( 0.000 3.007 -3.504) 4.617 16.530 ( 0.000 -2.308 28.667) 28.760 16.530 ( 0.000 2.308 28.667) 28.760 17.050 ( 0.000 -4.001 -23.005) 23.350 17.050 ( 0.000 4.001 -23.005) 23.350 17.850 ( 0.000 -1.054 1.792) 2.079 17.850 ( 0.000 1.054 1.792) 2.079 17.901 ( 0.000 -1.653 -3.184) 3.587 17.901 ( 0.000 1.653 -3.184) 3.587 23.900 ( 0.000 -5.456 8.865) 10.410 23.900 ( 0.000 5.456 8.865) 10.410 24.102 ( 0.000 -8.078 -11.457) 14.019 24.102 ( 0.000 8.078 -11.457) 14.019 25.954 ( 0.000 -2.920 2.305) 3.720 25.954 ( 0.000 2.920 2.305) 3.720 26.005 ( 0.000 -2.435 -2.760) 3.681 26.005 ( 0.000 2.435 -2.760) 3.681 26.746 ( 0.000 -3.156 2.149) 3.819 26.746 ( 0.000 3.156 2.149) 3.819 26.802 ( 0.000 -2.484 -3.525) 4.312 26.802 ( 0.000 2.484 -3.525) 4.312 28.160 ( 0.000 -7.062 6.846) 9.836 28.160 ( 0.000 7.062 6.846) 9.836 28.245 ( 0.000 -6.048 -1.501) 6.232 28.245 ( 0.000 6.048 -1.501) 6.232 35.124 ( 0.000 -0.411 2.832) 2.862 35.124 ( 0.000 0.411 2.832) 2.862 35.176 ( 0.000 -0.253 -2.296) 2.310 35.176 ( 0.000 0.253 -2.296) 2.310 89.236 ( 0.000 -15.909 12.450) 20.202 89.236 ( 0.000 15.909 12.450) 20.202 89.579 ( 0.000 -22.962 -22.475) 32.131 89.579 ( 0.000 22.962 -22.475) 32.131 ======================= Grid point 189 (68/72) ======================= q-point: ( 0.09 -0.50 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.907 ( -1.637 -7.618 7.342) 10.706 0.907 ( -1.637 7.618 7.342) 10.706 1.034 ( -0.234 -4.366 -4.687) 6.409 1.034 ( -0.234 4.366 -4.687) 6.409 1.197 ( 3.531 -6.964 0.111) 7.809 1.197 ( 3.531 6.964 0.111) 7.809 1.253 ( 1.448 -6.345 -4.761) 8.064 1.253 ( 1.448 6.345 -4.761) 8.064 1.762 ( -2.735 -1.078 12.314) 12.660 1.762 ( -2.735 1.078 12.314) 12.660 1.865 ( -1.272 -3.763 1.983) 4.439 1.865 ( -1.272 3.763 1.983) 4.439 2.117 ( -2.258 -3.240 13.246) 13.822 2.117 ( -2.258 3.240 13.246) 13.822 2.358 ( -1.827 -4.460 -1.558) 5.065 2.358 ( -1.827 4.460 -1.558) 5.065 2.428 ( -1.454 -6.018 -1.277) 6.321 2.428 ( -1.454 6.018 -1.277) 6.321 2.602 ( -0.767 -3.522 -19.795) 20.120 2.602 ( -0.767 3.522 -19.795) 20.120 2.873 ( 3.420 -4.965 6.011) 8.513 2.873 ( 3.420 4.965 6.011) 8.513 3.006 ( 1.452 -3.056 -6.663) 7.473 3.006 ( 1.452 3.056 -6.663) 7.473 3.399 ( 0.120 -1.485 0.554) 1.589 3.399 ( 0.120 1.485 0.554) 1.589 3.431 ( 0.705 -1.258 -2.700) 3.061 3.431 ( 0.705 1.258 -2.700) 3.061 4.010 ( -0.390 -1.004 6.598) 6.685 4.010 ( -0.390 1.004 6.598) 6.685 4.128 ( -0.808 -1.377 -5.073) 5.318 4.128 ( -0.808 1.377 -5.073) 5.318 4.711 ( -2.218 -3.778 5.829) 7.292 4.711 ( -2.218 3.778 5.829) 7.292 4.815 ( -1.490 -3.697 -3.964) 5.622 4.815 ( -1.490 3.697 -3.964) 5.622 5.605 ( 0.290 -5.996 12.427) 13.801 5.605 ( 0.290 5.996 12.427) 13.801 5.886 ( 0.306 -6.394 -14.751) 16.080 5.886 ( 0.306 6.394 -14.751) 16.080 12.390 ( 0.134 -0.718 18.600) 18.615 12.390 ( 0.134 0.718 18.600) 18.615 12.767 ( 0.311 -2.039 -18.797) 18.910 12.767 ( 0.311 2.039 -18.797) 18.910 13.518 ( -0.573 -1.005 2.552) 2.802 13.518 ( -0.573 1.005 2.552) 2.802 13.552 ( 0.066 -0.883 -0.834) 1.216 13.552 ( 0.066 0.883 -0.834) 1.216 13.850 ( -0.065 -2.200 1.473) 2.648 13.850 ( -0.065 2.200 1.473) 2.648 13.897 ( -0.047 -3.035 -3.568) 4.684 13.897 ( -0.047 3.035 -3.568) 4.684 16.530 ( -0.004 -2.175 28.237) 28.321 16.530 ( -0.004 2.175 28.237) 28.321 17.042 ( -0.745 -3.630 -22.708) 23.008 17.042 ( -0.745 3.630 -22.708) 23.008 17.832 ( -1.825 -1.369 1.952) 3.002 17.832 ( -1.825 1.369 1.952) 3.002 17.883 ( -1.736 -2.010 -3.154) 4.123 17.883 ( -1.736 2.010 -3.154) 4.123 23.900 ( -0.102 -5.310 8.869) 10.338 23.900 ( -0.102 5.310 8.869) 10.338 24.101 ( -0.246 -8.025 -11.386) 13.932 24.101 ( -0.246 8.025 -11.386) 13.932 26.002 ( 4.730 -3.232 2.292) 6.170 26.002 ( 4.730 3.232 2.292) 6.170 26.055 ( 4.994 -2.911 -3.033) 6.528 26.055 ( 4.994 2.911 -3.033) 6.528 26.752 ( 0.593 -3.236 2.212) 3.965 26.752 ( 0.593 3.236 2.212) 3.965 26.810 ( 0.799 -2.610 -3.658) 4.565 26.810 ( 0.799 2.610 -3.658) 4.565 28.099 ( -5.949 -6.206 6.703) 10.901 28.099 ( -5.949 6.206 6.703) 10.901 28.181 ( -6.214 -5.124 -1.277) 8.155 28.181 ( -6.214 5.124 -1.277) 8.155 35.123 ( -0.102 -0.408 2.887) 2.917 35.123 ( -0.102 0.408 2.887) 2.917 35.176 ( 0.030 -0.189 -2.374) 2.382 35.176 ( 0.030 0.189 -2.374) 2.382 89.218 ( -1.815 -14.872 12.340) 19.410 89.218 ( -1.815 14.872 12.340) 19.410 89.548 ( -3.038 -21.860 -21.208) 30.608 89.548 ( -3.038 21.860 -21.208) 30.608 ======================= Grid point 191 (69/72) ======================= q-point: ( 0.18 -0.50 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.887 ( 0.609 -7.290 8.046) 10.874 0.887 ( 0.609 7.290 8.046) 10.874 1.048 ( 1.936 -4.487 -7.649) 9.077 1.048 ( 1.936 4.487 -7.649) 9.077 1.275 ( 3.702 -5.945 -0.081) 7.004 1.275 ( 3.702 5.945 -0.081) 7.004 1.303 ( 3.794 -3.812 -2.661) 6.000 1.303 ( 3.794 3.812 -2.661) 6.000 1.717 ( -1.271 -1.209 9.746) 9.903 1.717 ( -1.271 1.209 9.746) 9.903 1.839 ( -0.955 -2.183 -1.794) 2.982 1.839 ( -0.955 2.183 -1.794) 2.982 2.074 ( -1.835 -3.328 18.058) 18.453 2.074 ( -1.835 3.328 18.058) 18.453 2.329 ( -1.046 -4.296 -1.483) 4.664 2.329 ( -1.046 4.296 -1.483) 4.664 2.404 ( -0.743 -6.901 -1.928) 7.204 2.404 ( -0.743 6.901 -1.928) 7.204 2.581 ( -1.310 -2.346 -20.591) 20.766 2.581 ( -1.310 2.346 -20.591) 20.766 2.934 ( 2.309 -2.652 4.740) 5.902 2.934 ( 2.309 2.652 4.740) 5.902 3.027 ( 0.405 -1.457 -4.527) 4.773 3.027 ( 0.405 1.457 -4.527) 4.773 3.404 ( 0.359 -0.889 1.695) 1.947 3.404 ( 0.359 0.889 1.695) 1.947 3.447 ( 0.871 -1.306 -2.617) 3.052 3.447 ( 0.871 1.306 -2.617) 3.052 4.000 ( -0.676 -2.498 5.689) 6.250 4.000 ( -0.676 2.498 5.689) 6.250 4.104 ( -1.748 -2.485 -4.472) 5.407 4.104 ( -1.748 2.485 -4.472) 5.407 4.656 ( -3.197 -4.043 6.575) 8.355 4.656 ( -3.197 4.043 6.575) 8.355 4.776 ( -2.352 -4.482 -5.065) 7.160 4.776 ( -2.352 4.482 -5.065) 7.160 5.611 ( 0.334 -5.053 12.744) 13.713 5.611 ( 0.334 5.053 12.744) 13.713 5.893 ( 0.407 -5.350 -14.628) 15.581 5.893 ( 0.407 5.350 -14.628) 15.581 12.392 ( 0.029 -1.539 18.572) 18.636 12.392 ( 0.029 1.539 18.572) 18.636 12.770 ( -0.076 -3.173 -18.982) 19.246 12.770 ( -0.076 3.173 -18.982) 19.246 13.505 ( -0.578 -0.954 3.311) 3.494 13.505 ( -0.578 0.954 3.311) 3.494 13.551 ( -0.131 -0.781 -1.191) 1.431 13.551 ( -0.131 0.781 -1.191) 1.431 13.850 ( 0.152 -2.637 1.499) 3.037 13.850 ( 0.152 2.637 1.499) 3.037 13.902 ( 0.614 -3.465 -3.952) 5.291 13.902 ( 0.614 3.465 -3.952) 5.291 16.530 ( 0.049 -1.850 27.115) 27.178 16.530 ( 0.049 1.850 27.115) 27.178 17.023 ( -1.100 -2.806 -21.990) 22.196 17.023 ( -1.100 2.806 -21.990) 22.196 17.785 ( -2.764 -1.851 2.149) 3.960 17.785 ( -2.764 1.851 2.149) 3.960 17.837 ( -2.844 -2.526 -3.005) 4.848 17.837 ( -2.844 2.526 -3.005) 4.848 23.892 ( -0.761 -4.726 8.578) 9.823 23.892 ( -0.761 4.726 8.578) 9.823 24.084 ( -1.625 -7.344 -10.668) 13.053 24.084 ( -1.625 7.344 -10.668) 13.053 26.127 ( 7.620 -3.792 2.352) 8.830 26.127 ( 7.620 3.792 2.352) 8.830 26.187 ( 8.020 -3.837 -3.666) 9.617 26.187 ( 8.020 3.837 -3.666) 9.617 26.767 ( 0.847 -3.289 2.402) 4.160 26.767 ( 0.847 3.289 2.402) 4.160 26.831 ( 1.245 -2.783 -4.050) 5.070 26.831 ( 1.245 2.783 -4.050) 5.070 27.943 ( -9.425 -4.112 6.760) 12.306 27.943 ( -9.425 4.112 6.760) 12.306 28.026 ( -9.003 -3.292 -1.443) 9.694 28.026 ( -9.003 3.292 -1.443) 9.694 35.120 ( -0.172 -0.385 3.037) 3.066 35.120 ( -0.172 0.385 3.037) 3.066 35.177 ( 0.061 -0.049 -2.590) 2.591 35.177 ( 0.061 0.049 -2.590) 2.591 89.172 ( -2.725 -12.427 11.767) 17.330 89.172 ( -2.725 12.427 11.767) 17.330 89.469 ( -4.808 -18.897 -18.175) 26.656 89.469 ( -4.808 18.897 -18.175) 26.656 ======================= Grid point 193 (70/72) ======================= q-point: ( 0.27 -0.50 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.947 ( 5.079 -2.987 7.120) 9.242 0.947 ( 5.079 2.987 7.120) 9.242 1.109 ( 3.902 -2.088 -8.871) 9.913 1.109 ( 3.902 2.088 -8.871) 9.913 1.340 ( 3.335 -3.106 1.448) 4.782 1.340 ( 3.335 3.106 1.448) 4.782 1.386 ( 4.182 -1.987 -2.884) 5.455 1.386 ( 4.182 1.987 -2.884) 5.455 1.718 ( 1.120 -2.358 8.218) 8.623 1.718 ( 1.120 2.358 8.218) 8.623 1.844 ( 1.505 -2.250 -3.491) 4.417 1.844 ( 1.505 2.250 -3.491) 4.417 2.044 ( -1.387 -2.387 20.216) 20.404 2.044 ( -1.387 2.387 20.216) 20.404 2.319 ( 0.211 -2.833 -1.215) 3.090 2.319 ( 0.211 2.833 -1.215) 3.090 2.401 ( 0.430 -6.007 -2.513) 6.526 2.401 ( 0.430 6.007 -2.513) 6.526 2.559 ( -0.652 -1.342 -20.001) 20.056 2.559 ( -0.652 1.342 -20.001) 20.056 2.959 ( 0.451 -0.400 3.148) 3.205 2.959 ( 0.451 0.400 3.148) 3.205 3.020 ( -1.041 -0.502 -2.983) 3.199 3.020 ( -1.041 0.502 -2.983) 3.199 3.411 ( 0.308 -1.281 2.765) 3.062 3.411 ( 0.308 1.281 2.765) 3.062 3.464 ( 0.814 -1.319 -2.475) 2.920 3.464 ( 0.814 1.319 -2.475) 2.920 3.982 ( -1.288 -4.119 3.968) 5.863 3.982 ( -1.288 4.119 3.968) 5.863 4.061 ( -2.579 -3.902 -3.703) 5.966 4.061 ( -2.579 3.902 -3.703) 5.966 4.596 ( -2.733 -4.050 7.225) 8.722 4.596 ( -2.733 4.050 7.225) 8.722 4.729 ( -2.292 -5.027 -5.854) 8.050 4.729 ( -2.292 5.027 -5.854) 8.050 5.617 ( 0.173 -4.534 13.131) 13.893 5.617 ( 0.173 4.534 13.131) 13.893 5.900 ( 0.305 -4.676 -14.553) 15.289 5.900 ( 0.305 4.676 -14.553) 15.289 12.390 ( -0.204 -2.390 18.263) 18.420 12.390 ( -0.204 2.390 18.263) 18.420 12.762 ( -0.745 -3.953 -18.609) 19.038 12.762 ( -0.745 3.953 -18.609) 19.038 13.498 ( -0.114 -0.795 3.558) 3.648 13.498 ( -0.114 0.795 3.558) 3.648 13.548 ( -0.159 -0.563 -1.276) 1.404 13.548 ( -0.159 0.563 -1.276) 1.404 13.856 ( 0.355 -3.079 2.016) 3.698 13.856 ( 0.355 3.079 2.016) 3.698 13.921 ( 1.209 -3.966 -4.758) 6.311 13.921 ( 1.209 3.966 -4.758) 6.311 16.532 ( 0.133 -1.443 25.704) 25.745 16.532 ( 0.133 1.443 25.704) 25.745 17.002 ( -1.020 -1.972 -21.176) 21.292 17.002 ( -1.020 1.972 -21.176) 21.292 17.730 ( -2.734 -1.955 2.076) 3.951 17.730 ( -2.734 1.955 2.076) 3.951 17.778 ( -3.034 -2.617 -2.696) 4.829 17.778 ( -3.034 2.617 -2.696) 4.829 23.870 ( -1.405 -3.670 7.740) 8.680 23.870 ( -1.405 3.670 7.740) 8.680 24.039 ( -2.829 -5.831 -9.116) 11.185 24.039 ( -2.829 5.831 -9.116) 11.185 26.281 ( 7.735 -4.269 2.480) 9.176 26.281 ( 7.735 4.269 2.480) 9.176 26.348 ( 7.910 -4.575 -4.133) 10.029 26.348 ( 7.910 4.575 -4.133) 10.029 26.782 ( 0.699 -2.936 2.645) 4.013 26.782 ( 0.699 2.936 2.645) 4.013 26.855 ( 1.160 -2.636 -4.644) 5.464 26.855 ( 1.160 2.636 -4.644) 5.464 27.757 ( -9.059 -2.562 7.139) 11.815 27.757 ( -9.059 2.562 7.139) 11.815 27.851 ( -8.342 -2.570 -2.341) 9.038 27.851 ( -8.342 2.570 -2.341) 9.038 35.117 ( -0.190 -0.330 3.245) 3.267 35.117 ( -0.190 0.330 3.245) 3.267 35.178 ( 0.076 -0.237 -2.884) 2.895 35.178 ( 0.076 0.237 -2.884) 2.895 89.118 ( -2.629 -9.646 10.591) 14.564 89.118 ( -2.629 9.646 10.591) 14.564 89.371 ( -4.875 -15.076 -14.792) 21.675 89.371 ( -4.875 15.076 -14.792) 21.675 ======================= Grid point 195 (71/72) ======================= q-point: ( 0.36 -0.50 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.049 ( 4.444 -0.698 4.963) 6.698 1.049 ( 4.444 0.698 4.963) 6.698 1.175 ( 2.380 -0.762 -7.489) 7.895 1.175 ( 2.380 0.762 -7.489) 7.895 1.409 ( 3.491 -0.682 1.745) 3.962 1.409 ( 3.491 0.682 1.745) 3.962 1.461 ( 3.402 -1.595 -3.097) 4.869 1.461 ( 3.402 1.595 -3.097) 4.869 1.745 ( 1.289 -3.390 8.132) 8.904 1.745 ( 1.289 3.390 8.132) 8.904 1.881 ( 1.830 -2.473 -3.092) 4.362 1.881 ( 1.830 2.473 -3.092) 4.362 2.016 ( -1.509 -1.757 19.816) 19.951 2.016 ( -1.509 1.757 19.816) 19.951 2.342 ( 1.782 -1.726 -3.896) 4.619 2.342 ( 1.782 1.726 -3.896) 4.619 2.417 ( 1.212 -3.729 -1.476) 4.189 2.417 ( 1.212 3.729 -1.476) 4.189 2.565 ( 1.346 -0.851 -16.669) 16.745 2.565 ( 1.346 0.851 -16.669) 16.745 2.961 ( -0.034 -0.909 1.592) 1.834 2.961 ( -0.034 0.909 1.592) 1.834 2.994 ( -1.386 -1.194 -1.626) 2.448 2.994 ( -1.386 1.194 -1.626) 2.448 3.414 ( 0.001 -3.221 3.460) 4.727 3.414 ( 0.001 3.221 3.460) 4.727 3.476 ( 0.494 -2.367 -2.741) 3.655 3.476 ( 0.494 2.367 -2.741) 3.655 3.948 ( -2.017 -5.024 2.447) 5.941 3.948 ( -2.017 5.024 2.447) 5.941 4.007 ( -2.700 -5.178 -3.280) 6.698 4.007 ( -2.700 5.178 -3.280) 6.698 4.556 ( -1.319 -2.301 7.220) 7.692 4.556 ( -1.319 2.301 7.220) 7.692 4.690 ( -1.646 -3.921 -6.031) 7.380 4.690 ( -1.646 3.921 -6.031) 7.380 5.618 ( 0.016 -4.913 13.503) 14.369 5.618 ( 0.016 4.913 13.503) 14.369 5.905 ( 0.146 -4.886 -14.535) 15.335 5.905 ( 0.146 4.886 -14.535) 15.335 12.385 ( -0.292 -2.996 17.753) 18.007 12.385 ( -0.292 2.996 17.753) 18.007 12.745 ( -0.899 -4.393 -17.892) 18.445 12.745 ( -0.899 4.393 -17.892) 18.445 13.500 ( 0.241 -0.571 3.319) 3.376 13.500 ( 0.241 0.571 3.319) 3.376 13.546 ( -0.048 -0.369 -1.104) 1.165 13.546 ( -0.048 0.369 -1.104) 1.165 13.863 ( 0.371 -3.269 2.732) 4.277 13.863 ( 0.371 3.269 2.732) 4.277 13.944 ( 1.063 -4.101 -5.558) 6.988 13.944 ( 1.063 4.101 -5.558) 6.988 16.535 ( 0.160 -0.974 24.456) 24.476 16.535 ( 0.160 0.974 24.456) 24.476 16.985 ( -0.675 -1.276 -20.504) 20.555 16.985 ( -0.675 1.276 -20.504) 20.555 17.683 ( -1.960 -1.583 1.793) 3.093 17.683 ( -1.960 1.583 1.793) 3.093 17.724 ( -2.312 -2.154 -2.314) 3.916 17.724 ( -2.312 2.154 -2.314) 3.916 23.842 ( -1.322 -2.468 6.640) 7.206 23.842 ( -1.322 2.468 6.640) 7.206 23.983 ( -2.651 -4.111 -7.386) 8.859 23.983 ( -2.651 4.111 -7.386) 8.859 26.414 ( 5.515 -4.551 2.435) 7.553 26.414 ( 5.515 4.551 2.435) 7.553 26.480 ( 5.236 -4.788 -3.982) 8.137 26.480 ( 5.236 4.788 -3.982) 8.137 26.793 ( 0.391 -1.938 2.666) 3.319 26.793 ( 0.391 1.938 2.666) 3.319 26.873 ( 0.657 -2.045 -5.273) 5.694 26.873 ( 0.657 2.045 -5.273) 5.694 27.607 ( -5.962 -1.590 7.490) 9.704 27.607 ( -5.962 1.590 7.490) 9.704 27.714 ( -5.436 -2.335 -3.227) 6.739 27.714 ( -5.436 2.335 -3.227) 6.739 35.113 ( -0.148 -0.254 3.445) 3.457 35.113 ( -0.148 0.254 3.445) 3.457 35.180 ( 0.063 -0.459 -3.163) 3.197 35.180 ( 0.063 0.459 -3.163) 3.197 89.073 ( -1.846 -7.250 9.269) 11.911 89.073 ( -1.846 7.250 9.269) 11.911 89.288 ( -3.502 -11.626 -12.107) 17.147 89.288 ( -3.502 11.626 -12.107) 17.147 ======================= Grid point 197 (72/72) ======================= q-point: ( 0.45 -0.50 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.106 ( 1.435 -1.761 3.193) 3.919 1.106 ( 1.435 1.761 3.193) 3.919 1.202 ( 0.608 -0.436 -6.303) 6.347 1.202 ( 0.608 0.436 -6.303) 6.347 1.460 ( 1.441 -2.772 1.822) 3.617 1.460 ( 1.441 2.773 1.822) 3.617 1.511 ( 1.447 -4.379 -3.016) 5.510 1.511 ( 1.447 4.379 -3.016) 5.510 1.761 ( 0.346 -3.586 8.134) 8.896 1.761 ( 0.346 3.586 8.134) 8.896 1.907 ( 0.726 -2.051 -2.860) 3.594 1.907 ( 0.727 2.051 -2.860) 3.594 1.990 ( -0.883 -1.833 19.947) 20.050 1.990 ( -0.883 1.833 19.947) 20.050 2.366 ( 0.453 -1.749 -10.754) 10.904 2.366 ( 0.453 1.749 -10.754) 10.904 2.448 ( 1.429 -2.323 3.398) 4.357 2.448 ( 1.429 2.323 3.398) 4.357 2.597 ( 1.294 -0.582 -13.002) 13.079 2.597 ( 1.294 0.582 -13.002) 13.079 2.959 ( -0.165 -1.354 0.492) 1.450 2.959 ( -0.165 1.354 0.492) 1.450 2.975 ( -0.400 -1.797 -0.669) 1.959 2.975 ( -0.400 1.797 -0.669) 1.959 3.412 ( -0.135 -4.852 3.799) 6.163 3.412 ( -0.135 4.852 3.799) 6.164 3.484 ( 0.215 -3.441 -3.412) 4.851 3.484 ( 0.215 3.441 -3.412) 4.851 3.913 ( -1.183 -5.201 2.024) 5.705 3.913 ( -1.183 5.201 2.024) 5.705 3.966 ( -1.255 -5.820 -3.206) 6.762 3.966 ( -1.255 5.820 -3.206) 6.762 4.542 ( -0.220 -1.039 6.558) 6.643 4.542 ( -0.220 1.039 6.558) 6.643 4.667 ( -0.645 -1.368 -5.777) 5.972 4.667 ( -0.645 1.368 -5.777) 5.972 5.618 ( -0.016 -5.474 13.740) 14.790 5.618 ( -0.016 5.474 13.740) 14.790 5.907 ( 0.037 -5.352 -14.538) 15.492 5.907 ( 0.037 5.352 -14.538) 15.492 12.380 ( -0.135 -3.281 17.367) 17.675 12.380 ( -0.135 3.281 17.367) 17.675 12.731 ( -0.389 -4.585 -17.383) 17.982 12.731 ( -0.389 4.585 -17.383) 17.982 13.505 ( 0.152 -0.433 3.056) 3.090 13.505 ( 0.152 0.433 3.056) 3.090 13.545 ( 0.003 -0.316 -0.905) 0.959 13.545 ( 0.003 0.316 -0.905) 0.959 13.869 ( 0.156 -3.302 3.190) 4.594 13.869 ( 0.156 3.302 3.190) 4.594 13.959 ( 0.405 -4.056 -6.003) 7.256 13.959 ( 0.405 4.056 -6.003) 7.256 16.537 ( 0.073 -0.481 23.731) 23.736 16.537 ( 0.073 0.481 23.731) 23.736 16.976 ( -0.231 -0.740 -20.122) 20.137 16.976 ( -0.231 0.740 -20.122) 20.137 17.656 ( -0.706 -1.027 1.539) 1.980 17.656 ( -0.706 1.027 1.539) 1.980 17.692 ( -0.869 -1.419 -2.037) 2.630 17.692 ( -0.869 1.419 -2.037) 2.630 23.823 ( -0.522 -1.610 5.841) 6.081 23.823 ( -0.522 1.610 5.841) 6.081 23.945 ( -1.079 -2.934 -6.245) 6.984 23.945 ( -1.079 2.934 -6.245) 6.984 26.488 ( 2.001 -4.742 2.197) 5.596 26.488 ( 2.001 4.742 2.197) 5.596 26.547 ( 1.677 -4.638 -3.332) 5.952 26.547 ( 1.677 4.638 -3.332) 5.952 26.798 ( 0.132 -0.669 2.339) 2.437 26.798 ( 0.132 0.669 2.339) 2.437 26.881 ( 0.169 -1.383 -5.705) 5.872 26.881 ( 0.169 1.383 -5.705) 5.872 27.529 ( -1.990 -0.899 7.739) 8.041 27.529 ( -1.990 0.899 7.739) 8.041 27.643 ( -1.796 -2.133 -3.702) 4.635 27.643 ( -1.796 2.133 -3.702) 4.635 35.111 ( -0.056 -0.195 3.568) 3.574 35.111 ( -0.056 0.195 3.568) 3.574 35.181 ( 0.024 -0.594 -3.333) 3.385 35.181 ( 0.024 0.594 -3.333) 3.385 89.048 ( -0.664 -5.803 8.432) 10.258 89.048 ( -0.664 5.803 8.432) 10.258 89.240 ( -1.259 -9.574 -10.673) 14.393 89.240 ( -1.259 9.574 -10.673) 14.393 =================== 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 3/25872 10.0 5.636 5.447 9.146 0.000 0.000 -0.000 3/25872 20.0 1.921 1.579 4.211 0.000 0.000 0.000 3/25872 30.0 1.071 0.883 2.724 0.000 0.000 -0.000 3/25872 40.0 0.730 0.620 2.059 0.000 0.000 -0.000 3/25872 50.0 0.554 0.486 1.678 0.000 0.000 -0.000 3/25872 60.0 0.449 0.405 1.429 0.000 0.000 -0.000 3/25872 70.0 0.378 0.349 1.255 0.000 0.000 -0.000 3/25872 80.0 0.328 0.309 1.126 0.000 0.000 -0.000 3/25872 90.0 0.289 0.278 1.029 0.000 0.000 -0.000 3/25872 100.0 0.260 0.253 0.954 0.000 0.000 -0.000 3/25872 110.0 0.236 0.233 0.895 0.000 0.000 -0.000 3/25872 120.0 0.216 0.216 0.848 0.000 0.000 -0.000 3/25872 130.0 0.199 0.202 0.809 0.000 0.000 -0.000 3/25872 140.0 0.186 0.190 0.777 0.000 0.000 -0.000 3/25872 150.0 0.174 0.179 0.750 0.000 0.000 -0.000 3/25872 160.0 0.163 0.170 0.726 0.000 0.000 -0.000 3/25872 170.0 0.154 0.162 0.705 0.000 0.000 -0.000 3/25872 180.0 0.146 0.154 0.686 0.000 0.000 -0.000 3/25872 190.0 0.139 0.148 0.669 0.000 0.000 -0.000 3/25872 200.0 0.133 0.142 0.652 0.000 0.000 -0.000 3/25872 210.0 0.127 0.136 0.637 0.000 0.000 -0.000 3/25872 220.0 0.122 0.131 0.622 0.000 0.000 -0.000 3/25872 230.0 0.118 0.127 0.609 0.000 0.000 -0.000 3/25872 240.0 0.114 0.122 0.595 0.000 0.000 -0.000 3/25872 250.0 0.110 0.119 0.582 0.000 0.000 -0.000 3/25872 260.0 0.106 0.115 0.570 0.000 0.000 -0.000 3/25872 270.0 0.103 0.112 0.558 0.000 0.000 -0.000 3/25872 280.0 0.100 0.108 0.546 0.000 0.000 -0.000 3/25872 290.0 0.097 0.105 0.535 0.000 0.000 -0.000 3/25872 300.0 0.094 0.103 0.524 0.000 0.000 -0.000 3/25872 310.0 0.092 0.100 0.514 0.000 0.000 -0.000 3/25872 320.0 0.090 0.097 0.503 0.000 0.000 -0.000 3/25872 330.0 0.087 0.095 0.493 0.000 0.000 -0.000 3/25872 340.0 0.085 0.093 0.484 0.000 0.000 -0.000 3/25872 350.0 0.083 0.091 0.474 0.000 0.000 -0.000 3/25872 360.0 0.081 0.088 0.465 0.000 0.000 -0.000 3/25872 370.0 0.080 0.087 0.457 0.000 0.000 -0.000 3/25872 380.0 0.078 0.085 0.448 0.000 0.000 -0.000 3/25872 390.0 0.076 0.083 0.440 0.000 0.000 -0.000 3/25872 400.0 0.075 0.081 0.432 0.000 0.000 -0.000 3/25872 410.0 0.073 0.080 0.424 0.000 0.000 -0.000 3/25872 420.0 0.072 0.078 0.417 0.000 0.000 -0.000 3/25872 430.0 0.070 0.076 0.409 0.000 0.000 -0.000 3/25872 440.0 0.069 0.075 0.402 0.000 0.000 -0.000 3/25872 450.0 0.068 0.074 0.395 0.000 0.000 -0.000 3/25872 460.0 0.067 0.072 0.389 0.000 0.000 -0.000 3/25872 470.0 0.065 0.071 0.382 0.000 0.000 -0.000 3/25872 480.0 0.064 0.070 0.376 0.000 0.000 -0.000 3/25872 490.0 0.063 0.068 0.370 0.000 0.000 -0.000 3/25872 500.0 0.062 0.067 0.364 0.000 0.000 -0.000 3/25872 510.0 0.061 0.066 0.358 0.000 0.000 -0.000 3/25872 520.0 0.060 0.065 0.353 0.000 0.000 -0.000 3/25872 530.0 0.059 0.064 0.347 0.000 0.000 -0.000 3/25872 540.0 0.058 0.063 0.342 0.000 0.000 -0.000 3/25872 550.0 0.057 0.062 0.337 0.000 0.000 -0.000 3/25872 560.0 0.056 0.061 0.332 0.000 0.000 -0.000 3/25872 570.0 0.056 0.060 0.327 0.000 0.000 -0.000 3/25872 580.0 0.055 0.059 0.322 0.000 0.000 -0.000 3/25872 590.0 0.054 0.058 0.318 0.000 0.000 -0.000 3/25872 600.0 0.053 0.058 0.313 0.000 0.000 -0.000 3/25872 610.0 0.052 0.057 0.309 0.000 0.000 -0.000 3/25872 620.0 0.052 0.056 0.305 0.000 0.000 -0.000 3/25872 630.0 0.051 0.055 0.300 0.000 0.000 -0.000 3/25872 640.0 0.050 0.054 0.296 0.000 0.000 -0.000 3/25872 650.0 0.050 0.054 0.292 0.000 0.000 -0.000 3/25872 660.0 0.049 0.053 0.289 0.000 0.000 -0.000 3/25872 670.0 0.048 0.052 0.285 0.000 0.000 -0.000 3/25872 680.0 0.048 0.052 0.281 0.000 0.000 -0.000 3/25872 690.0 0.047 0.051 0.278 0.000 0.000 -0.000 3/25872 700.0 0.046 0.050 0.274 0.000 0.000 -0.000 3/25872 710.0 0.046 0.050 0.271 0.000 0.000 -0.000 3/25872 720.0 0.045 0.049 0.267 0.000 0.000 -0.000 3/25872 730.0 0.045 0.048 0.264 0.000 0.000 -0.000 3/25872 740.0 0.044 0.048 0.261 0.000 0.000 -0.000 3/25872 750.0 0.044 0.047 0.258 0.000 0.000 -0.000 3/25872 760.0 0.043 0.047 0.255 0.000 0.000 -0.000 3/25872 770.0 0.043 0.046 0.252 0.000 0.000 -0.000 3/25872 780.0 0.042 0.046 0.249 0.000 0.000 -0.000 3/25872 790.0 0.042 0.045 0.246 0.000 0.000 -0.000 3/25872 800.0 0.041 0.045 0.243 0.000 0.000 -0.000 3/25872 810.0 0.041 0.044 0.241 0.000 0.000 -0.000 3/25872 820.0 0.040 0.044 0.238 0.000 0.000 -0.000 3/25872 830.0 0.040 0.043 0.235 0.000 0.000 -0.000 3/25872 840.0 0.039 0.043 0.233 0.000 0.000 -0.000 3/25872 850.0 0.039 0.042 0.230 0.000 0.000 -0.000 3/25872 860.0 0.039 0.042 0.228 0.000 0.000 -0.000 3/25872 870.0 0.038 0.042 0.226 0.000 0.000 -0.000 3/25872 880.0 0.038 0.041 0.223 0.000 0.000 -0.000 3/25872 890.0 0.037 0.041 0.221 0.000 0.000 -0.000 3/25872 900.0 0.037 0.040 0.219 0.000 0.000 -0.000 3/25872 910.0 0.037 0.040 0.217 0.000 0.000 -0.000 3/25872 920.0 0.036 0.040 0.214 0.000 0.000 -0.000 3/25872 930.0 0.036 0.039 0.212 0.000 0.000 -0.000 3/25872 940.0 0.036 0.039 0.210 0.000 0.000 -0.000 3/25872 950.0 0.035 0.038 0.208 0.000 0.000 -0.000 3/25872 960.0 0.035 0.038 0.206 0.000 0.000 -0.000 3/25872 970.0 0.035 0.038 0.204 0.000 0.000 -0.000 3/25872 980.0 0.034 0.037 0.202 0.000 0.000 -0.000 3/25872 990.0 0.034 0.037 0.200 0.000 0.000 -0.000 3/25872 1000.0 0.034 0.037 0.199 0.000 0.000 -0.000 3/25872 Thermal conductivity related properties were written into "kappa-m1147.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:56:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|