----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 04:19:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/mnm (136) Number of symmetry operations in supercell: 64 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.592792409999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.592792409999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.472814789999999 Atomic positions (fractional): *1 K 0.00000000000000 0.50000000000000 0.75000000000000 39.098 2 K 0.50000000000000 0.00000000000000 0.75000000000000 39.098 3 K 0.50000000000000 0.00000000000000 0.25000000000000 39.098 4 K 0.00000000000000 0.50000000000000 0.25000000000000 39.098 *5 P 0.74904005442875 0.74904005442875 0.00000000000000 30.974 6 P 0.25095994557125 0.25095994557125 0.00000000000000 30.974 7 P 0.24904005442875 0.75095994557125 0.50000000000000 30.974 8 P 0.75095994557125 0.24904005442875 0.50000000000000 30.974 *9 Pd 0.50000000000000 0.50000000000000 0.50000000000000 106.420 10 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 *11 Pd 0.50000000000000 0.50000000000000 0.00000000000000 106.420 12 Pd 0.00000000000000 0.00000000000000 0.50000000000000 106.420 *13 S 0.35893587026682 0.35893587026682 0.14958913847987 32.065 14 S 0.64106412973318 0.64106412973318 0.14958913847987 32.065 15 S 0.14106412973318 0.85893587026682 0.35041086152013 32.065 16 S 0.85893587026682 0.14106412973318 0.35041086152013 32.065 17 S 0.64106412973318 0.64106412973318 0.85041086152013 32.065 18 S 0.35893587026682 0.35893587026682 0.85041086152013 32.065 19 S 0.14106412973318 0.85893587026682 0.64958913847987 32.065 20 S 0.85893587026682 0.14106412973318 0.64958913847987 32.065 *21 S 0.51290359968819 0.23141014232543 0.50000000000000 32.065 22 S 0.48709640031181 0.76858985767457 0.50000000000000 32.065 23 S 0.98709640031181 0.73141014232543 0.00000000000000 32.065 24 S 0.01290359968819 0.26858985767457 0.00000000000000 32.065 25 S 0.76858985767457 0.48709640031181 0.50000000000000 32.065 26 S 0.23141014232543 0.51290359968819 0.50000000000000 32.065 27 S 0.26858985767457 0.01290359968819 0.00000000000000 32.065 28 S 0.73141014232543 0.98709640031181 0.00000000000000 32.065 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.592792409999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.592792409999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.472814789999999 Atomic positions (fractional): *1 K 0.00000000000000 0.50000000000000 0.75000000000000 39.098 > 1 2 K 0.50000000000000 0.00000000000000 0.75000000000000 39.098 > 2 3 K 0.50000000000000 0.00000000000000 0.25000000000000 39.098 > 3 4 K 0.00000000000000 0.50000000000000 0.25000000000000 39.098 > 4 *5 P 0.74904005442875 0.74904005442875 0.00000000000000 30.974 > 5 6 P 0.25095994557125 0.25095994557125 0.00000000000000 30.974 > 6 7 P 0.24904005442875 0.75095994557125 0.50000000000000 30.974 > 7 8 P 0.75095994557125 0.24904005442875 0.50000000000000 30.974 > 8 *9 Pd 0.50000000000000 0.50000000000000 0.50000000000000 106.420 > 9 10 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 > 10 *11 Pd 0.50000000000000 0.50000000000000 0.00000000000000 106.420 > 11 12 Pd 0.00000000000000 0.00000000000000 0.50000000000000 106.420 > 12 *13 S 0.35893587026682 0.35893587026682 0.14958913847987 32.065 > 13 14 S 0.64106412973318 0.64106412973318 0.14958913847987 32.065 > 14 15 S 0.14106412973318 0.85893587026682 0.35041086152013 32.065 > 15 16 S 0.85893587026682 0.14106412973318 0.35041086152013 32.065 > 16 17 S 0.64106412973318 0.64106412973318 0.85041086152013 32.065 > 17 18 S 0.35893587026682 0.35893587026682 0.85041086152013 32.065 > 18 19 S 0.14106412973318 0.85893587026682 0.64958913847987 32.065 > 19 20 S 0.85893587026682 0.14106412973318 0.64958913847987 32.065 > 20 *21 S 0.51290359968819 0.23141014232543 0.50000000000000 32.065 > 21 22 S 0.48709640031181 0.76858985767457 0.50000000000000 32.065 > 22 23 S 0.98709640031181 0.73141014232543 0.00000000000000 32.065 > 23 24 S 0.01290359968819 0.26858985767457 0.00000000000000 32.065 > 24 25 S 0.76858985767457 0.48709640031181 0.50000000000000 32.065 > 25 26 S 0.23141014232543 0.51290359968819 0.50000000000000 32.065 > 26 27 S 0.26858985767457 0.01290359968819 0.00000000000000 32.065 > 27 28 S 0.73141014232543 0.98709640031181 0.00000000000000 32.065 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 17.185584819999999 0.000000000000000 0.000000000000000 b 0.000000000000000 17.185584819999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.472814789999999 Atomic positions (fractional): *1 K 0.00000000000000 0.25000000000000 0.75000000000000 39.098 > 1 2 K 0.50000000000000 0.25000000000000 0.75000000000000 39.098 > 1 3 K 0.00000000000000 0.75000000000000 0.75000000000000 39.098 > 1 4 K 0.50000000000000 0.75000000000000 0.75000000000000 39.098 > 1 5 K 0.25000000000000 0.00000000000000 0.75000000000000 39.098 > 2 6 K 0.75000000000000 0.00000000000000 0.75000000000000 39.098 > 2 7 K 0.25000000000000 0.50000000000000 0.75000000000000 39.098 > 2 8 K 0.75000000000000 0.50000000000000 0.75000000000000 39.098 > 2 9 K 0.25000000000000 0.00000000000000 0.25000000000000 39.098 > 3 10 K 0.75000000000000 0.00000000000000 0.25000000000000 39.098 > 3 11 K 0.25000000000000 0.50000000000000 0.25000000000000 39.098 > 3 12 K 0.75000000000000 0.50000000000000 0.25000000000000 39.098 > 3 13 K 0.00000000000000 0.25000000000000 0.25000000000000 39.098 > 4 14 K 0.50000000000000 0.25000000000000 0.25000000000000 39.098 > 4 15 K 0.00000000000000 0.75000000000000 0.25000000000000 39.098 > 4 16 K 0.50000000000000 0.75000000000000 0.25000000000000 39.098 > 4 *17 P 0.37452002721437 0.37452002721437 0.00000000000000 30.974 > 5 18 P 0.87452002721437 0.37452002721437 0.00000000000000 30.974 > 5 19 P 0.37452002721437 0.87452002721437 0.00000000000000 30.974 > 5 20 P 0.87452002721437 0.87452002721437 0.00000000000000 30.974 > 5 21 P 0.12547997278563 0.12547997278563 0.00000000000000 30.974 > 6 22 P 0.62547997278563 0.12547997278563 0.00000000000000 30.974 > 6 23 P 0.12547997278563 0.62547997278563 0.00000000000000 30.974 > 6 24 P 0.62547997278563 0.62547997278563 0.00000000000000 30.974 > 6 25 P 0.12452002721437 0.37547997278563 0.50000000000000 30.974 > 7 26 P 0.62452002721437 0.37547997278563 0.50000000000000 30.974 > 7 27 P 0.12452002721437 0.87547997278563 0.50000000000000 30.974 > 7 28 P 0.62452002721437 0.87547997278563 0.50000000000000 30.974 > 7 29 P 0.37547997278563 0.12452002721437 0.50000000000000 30.974 > 8 30 P 0.87547997278563 0.12452002721437 0.50000000000000 30.974 > 8 31 P 0.37547997278563 0.62452002721437 0.50000000000000 30.974 > 8 32 P 0.87547997278563 0.62452002721437 0.50000000000000 30.974 > 8 *33 Pd 0.25000000000000 0.25000000000000 0.50000000000000 106.420 > 9 34 Pd 0.75000000000000 0.25000000000000 0.50000000000000 106.420 > 9 35 Pd 0.25000000000000 0.75000000000000 0.50000000000000 106.420 > 9 36 Pd 0.75000000000000 0.75000000000000 0.50000000000000 106.420 > 9 37 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 > 10 38 Pd 0.50000000000000 0.00000000000000 0.00000000000000 106.420 > 10 39 Pd 0.00000000000000 0.50000000000000 0.00000000000000 106.420 > 10 40 Pd 0.50000000000000 0.50000000000000 0.00000000000000 106.420 > 10 *41 Pd 0.25000000000000 0.25000000000000 0.00000000000000 106.420 > 11 42 Pd 0.75000000000000 0.25000000000000 0.00000000000000 106.420 > 11 43 Pd 0.25000000000000 0.75000000000000 0.00000000000000 106.420 > 11 44 Pd 0.75000000000000 0.75000000000000 0.00000000000000 106.420 > 11 45 Pd 0.00000000000000 0.00000000000000 0.50000000000000 106.420 > 12 46 Pd 0.50000000000000 0.00000000000000 0.50000000000000 106.420 > 12 47 Pd 0.00000000000000 0.50000000000000 0.50000000000000 106.420 > 12 48 Pd 0.50000000000000 0.50000000000000 0.50000000000000 106.420 > 12 *49 S 0.17946793513341 0.17946793513341 0.14958913847987 32.065 > 13 50 S 0.67946793513341 0.17946793513341 0.14958913847987 32.065 > 13 51 S 0.17946793513341 0.67946793513341 0.14958913847987 32.065 > 13 52 S 0.67946793513341 0.67946793513341 0.14958913847987 32.065 > 13 53 S 0.32053206486659 0.32053206486659 0.14958913847987 32.065 > 14 54 S 0.82053206486659 0.32053206486659 0.14958913847987 32.065 > 14 55 S 0.32053206486659 0.82053206486659 0.14958913847987 32.065 > 14 56 S 0.82053206486659 0.82053206486659 0.14958913847987 32.065 > 14 57 S 0.07053206486659 0.42946793513341 0.35041086152013 32.065 > 15 58 S 0.57053206486659 0.42946793513341 0.35041086152013 32.065 > 15 59 S 0.07053206486659 0.92946793513341 0.35041086152013 32.065 > 15 60 S 0.57053206486659 0.92946793513341 0.35041086152013 32.065 > 15 61 S 0.42946793513341 0.07053206486659 0.35041086152013 32.065 > 16 62 S 0.92946793513341 0.07053206486659 0.35041086152013 32.065 > 16 63 S 0.42946793513341 0.57053206486659 0.35041086152013 32.065 > 16 64 S 0.92946793513341 0.57053206486659 0.35041086152013 32.065 > 16 65 S 0.32053206486659 0.32053206486659 0.85041086152013 32.065 > 17 66 S 0.82053206486659 0.32053206486659 0.85041086152013 32.065 > 17 67 S 0.32053206486659 0.82053206486659 0.85041086152013 32.065 > 17 68 S 0.82053206486659 0.82053206486659 0.85041086152013 32.065 > 17 69 S 0.17946793513341 0.17946793513341 0.85041086152013 32.065 > 18 70 S 0.67946793513341 0.17946793513341 0.85041086152013 32.065 > 18 71 S 0.17946793513341 0.67946793513341 0.85041086152013 32.065 > 18 72 S 0.67946793513341 0.67946793513341 0.85041086152013 32.065 > 18 73 S 0.07053206486659 0.42946793513341 0.64958913847987 32.065 > 19 74 S 0.57053206486659 0.42946793513341 0.64958913847987 32.065 > 19 75 S 0.07053206486659 0.92946793513341 0.64958913847987 32.065 > 19 76 S 0.57053206486659 0.92946793513341 0.64958913847987 32.065 > 19 77 S 0.42946793513341 0.07053206486659 0.64958913847987 32.065 > 20 78 S 0.92946793513341 0.07053206486659 0.64958913847987 32.065 > 20 79 S 0.42946793513341 0.57053206486659 0.64958913847987 32.065 > 20 80 S 0.92946793513341 0.57053206486659 0.64958913847987 32.065 > 20 *81 S 0.25645179984410 0.11570507116272 0.50000000000000 32.065 > 21 82 S 0.75645179984410 0.11570507116272 0.50000000000000 32.065 > 21 83 S 0.25645179984410 0.61570507116272 0.50000000000000 32.065 > 21 84 S 0.75645179984410 0.61570507116272 0.50000000000000 32.065 > 21 85 S 0.24354820015590 0.38429492883728 0.50000000000000 32.065 > 22 86 S 0.74354820015590 0.38429492883728 0.50000000000000 32.065 > 22 87 S 0.24354820015590 0.88429492883728 0.50000000000000 32.065 > 22 88 S 0.74354820015590 0.88429492883728 0.50000000000000 32.065 > 22 89 S 0.49354820015590 0.36570507116272 0.00000000000000 32.065 > 23 90 S 0.99354820015590 0.36570507116272 0.00000000000000 32.065 > 23 91 S 0.49354820015590 0.86570507116272 0.00000000000000 32.065 > 23 92 S 0.99354820015590 0.86570507116272 0.00000000000000 32.065 > 23 93 S 0.00645179984410 0.13429492883728 0.00000000000000 32.065 > 24 94 S 0.50645179984410 0.13429492883728 0.00000000000000 32.065 > 24 95 S 0.00645179984410 0.63429492883728 0.00000000000000 32.065 > 24 96 S 0.50645179984410 0.63429492883728 0.00000000000000 32.065 > 24 97 S 0.38429492883728 0.24354820015590 0.50000000000000 32.065 > 25 98 S 0.88429492883728 0.24354820015590 0.50000000000000 32.065 > 25 99 S 0.38429492883728 0.74354820015590 0.50000000000000 32.065 > 25 100 S 0.88429492883728 0.74354820015590 0.50000000000000 32.065 > 25 101 S 0.11570507116272 0.25645179984410 0.50000000000000 32.065 > 26 102 S 0.61570507116272 0.25645179984410 0.50000000000000 32.065 > 26 103 S 0.11570507116272 0.75645179984410 0.50000000000000 32.065 > 26 104 S 0.61570507116272 0.75645179984410 0.50000000000000 32.065 > 26 105 S 0.13429492883728 0.00645179984410 0.00000000000000 32.065 > 27 106 S 0.63429492883728 0.00645179984410 0.00000000000000 32.065 > 27 107 S 0.13429492883728 0.50645179984410 0.00000000000000 32.065 > 27 108 S 0.63429492883728 0.50645179984410 0.00000000000000 32.065 > 27 109 S 0.36570507116272 0.49354820015590 0.00000000000000 32.065 > 28 110 S 0.86570507116272 0.49354820015590 0.00000000000000 32.065 > 28 111 S 0.36570507116272 0.99354820015590 0.00000000000000 32.065 > 28 112 S 0.86570507116272 0.99354820015590 0.00000000000000 32.065 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.9785203 0.0000000 0.0000000 0.0000000 4.9785203 0.0000000 0.0000000 0.0000000 3.3561007 -------------------------- Born effective charges -------------------------- 1 K 1.2591318 -0.1349279 0.0000000 0.1349279 1.2591318 0.0000000 0.0000000 0.0000000 1.3130270 2 K 1.2591318 0.1349279 0.0000000 -0.1349279 1.2591318 0.0000000 0.0000000 0.0000000 1.3130270 3 K 1.2591318 0.1349279 0.0000000 -0.1349279 1.2591318 0.0000000 0.0000000 0.0000000 1.3130270 4 K 1.2591318 -0.1349279 0.0000000 0.1349279 1.2591318 0.0000000 0.0000000 0.0000000 1.3130270 5 P 3.2941801 2.2169739 0.0000000 2.2169739 3.2941801 0.0000000 0.0000000 0.0000000 1.0807655 6 P 3.2941801 2.2169739 0.0000000 2.2169739 3.2941801 0.0000000 0.0000000 0.0000000 1.0807655 7 P 3.2941801 -2.2169739 0.0000000 -2.2169739 3.2941801 0.0000000 0.0000000 0.0000000 1.0807655 8 P 3.2941801 -2.2169739 0.0000000 -2.2169739 3.2941801 0.0000000 0.0000000 0.0000000 1.0807655 9 Pd 0.3002034 -0.4793717 0.0000000 -0.4793717 0.3002034 0.0000000 0.0000000 0.0000000 -0.2883885 10 Pd 0.3002034 0.4793717 0.0000000 0.4793717 0.3002034 0.0000000 0.0000000 0.0000000 -0.2883885 11 Pd 0.0143756 0.3914300 0.0000000 0.3914300 0.0143756 0.0000000 0.0000000 0.0000000 -0.1999965 12 Pd 0.0143756 -0.3914300 0.0000000 -0.3914300 0.0143756 0.0000000 0.0000000 0.0000000 -0.1999965 13 S -1.0134744 -0.6540783 0.0437966 -0.6540783 -1.0134744 0.0437966 -0.1062811 -0.1062811 -0.6496090 14 S -1.0134744 -0.6540783 -0.0437966 -0.6540783 -1.0134744 -0.0437966 0.1062811 0.1062811 -0.6496090 15 S -1.0134744 0.6540783 0.0437966 0.6540783 -1.0134744 -0.0437966 -0.1062811 0.1062811 -0.6496090 16 S -1.0134744 0.6540783 -0.0437966 0.6540783 -1.0134744 0.0437966 0.1062811 -0.1062811 -0.6496090 17 S -1.0134744 -0.6540783 0.0437966 -0.6540783 -1.0134744 0.0437966 -0.1062811 -0.1062811 -0.6496090 18 S -1.0134744 -0.6540783 -0.0437966 -0.6540783 -1.0134744 -0.0437966 0.1062811 0.1062811 -0.6496090 19 S -1.0134744 0.6540783 -0.0437966 0.6540783 -1.0134744 0.0437966 0.1062811 -0.1062811 -0.6496090 20 S -1.0134744 0.6540783 0.0437966 0.6540783 -1.0134744 -0.0437966 -0.1062811 0.1062811 -0.6496090 21 S -1.2210835 0.6162072 0.0000000 0.4291788 -1.4625690 0.0000000 0.0000000 0.0000000 -0.4251910 22 S -1.2210835 0.6162072 0.0000000 0.4291788 -1.4625690 0.0000000 0.0000000 0.0000000 -0.4251910 23 S -1.2210835 -0.6162072 0.0000000 -0.4291788 -1.4625690 0.0000000 0.0000000 0.0000000 -0.4251910 24 S -1.2210835 -0.6162072 0.0000000 -0.4291788 -1.4625690 0.0000000 0.0000000 0.0000000 -0.4251910 25 S -1.4625690 0.4291788 0.0000000 0.6162072 -1.2210835 0.0000000 0.0000000 0.0000000 -0.4251910 26 S -1.4625690 0.4291788 0.0000000 0.6162072 -1.2210835 0.0000000 0.0000000 0.0000000 -0.4251910 27 S -1.4625690 -0.4291788 0.0000000 -0.6162072 -1.2210835 0.0000000 0.0000000 0.0000000 -0.4251910 28 S -1.4625690 -0.4291788 0.0000000 -0.6162072 -1.2210835 0.0000000 0.0000000 0.0000000 -0.4251910 ---------------------------------------------------------------------------- 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: 1005 Number of blocks in projector: 1005 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 294 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 278 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 260 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 173 Use standard eigh solver. Tree of FC basis block matrices: - (1005, 983), data: False |-- (173, 167), data: True |-- (260, 258), data: True |-- (278, 271), data: True |-- (294, 287), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 240 - Time: 1.040 Solver_block: 200 / 240 - Time: 1.027 Solver_block: 240 / 240 - Time: 0.470 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.554 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) 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: 1005 Number of blocks in projector: 1005 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 294 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 278 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 260 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 173 Use standard eigh solver. Tree of FC basis block matrices: - (1005, 983), data: False |-- (173, 167), data: True |-- (260, 258), data: True |-- (278, 271), data: True |-- (294, 287), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-09 04:20:01]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:20:02]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/mnm (136) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.592792409999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.592792409999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.472814789999999 Atomic positions (fractional): 1 K 0.00000000000000 0.50000000000000 0.75000000000000 39.098 2 K 0.50000000000000 0.00000000000000 0.75000000000000 39.098 3 K 0.50000000000000 0.00000000000000 0.25000000000000 39.098 4 K 0.00000000000000 0.50000000000000 0.25000000000000 39.098 5 P 0.74904005442875 0.74904005442875 0.00000000000000 30.974 6 P 0.25095994557125 0.25095994557125 0.00000000000000 30.974 7 P 0.24904005442875 0.75095994557125 0.50000000000000 30.974 8 P 0.75095994557125 0.24904005442875 0.50000000000000 30.974 9 Pd 0.50000000000000 0.50000000000000 0.50000000000000 106.420 10 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 11 Pd 0.50000000000000 0.50000000000000 0.00000000000000 106.420 12 Pd 0.00000000000000 0.00000000000000 0.50000000000000 106.420 13 S 0.35893587026682 0.35893587026682 0.14958913847987 32.065 14 S 0.64106412973318 0.64106412973318 0.14958913847987 32.065 15 S 0.14106412973318 0.85893587026682 0.35041086152013 32.065 16 S 0.85893587026682 0.14106412973318 0.35041086152013 32.065 17 S 0.64106412973318 0.64106412973318 0.85041086152013 32.065 18 S 0.35893587026682 0.35893587026682 0.85041086152013 32.065 19 S 0.14106412973318 0.85893587026682 0.64958913847987 32.065 20 S 0.85893587026682 0.14106412973318 0.64958913847987 32.065 21 S 0.51290359968819 0.23141014232543 0.50000000000000 32.065 22 S 0.48709640031181 0.76858985767457 0.50000000000000 32.065 23 S 0.98709640031181 0.73141014232543 0.00000000000000 32.065 24 S 0.01290359968819 0.26858985767457 0.00000000000000 32.065 25 S 0.76858985767457 0.48709640031181 0.50000000000000 32.065 26 S 0.23141014232543 0.51290359968819 0.50000000000000 32.065 27 S 0.26858985767457 0.01290359968819 0.00000000000000 32.065 28 S 0.73141014232543 0.98709640031181 0.00000000000000 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.185584819999999 0.000000000000000 0.000000000000000 b 0.000000000000000 17.185584819999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.472814789999999 Atomic positions (fractional): 1 K 0.00000000000000 0.25000000000000 0.75000000000000 39.098 > 1 2 K 0.50000000000000 0.25000000000000 0.75000000000000 39.098 > 1 3 K 0.00000000000000 0.75000000000000 0.75000000000000 39.098 > 1 4 K 0.50000000000000 0.75000000000000 0.75000000000000 39.098 > 1 5 K 0.25000000000000 0.00000000000000 0.75000000000000 39.098 > 5 6 K 0.75000000000000 0.00000000000000 0.75000000000000 39.098 > 5 7 K 0.25000000000000 0.50000000000000 0.75000000000000 39.098 > 5 8 K 0.75000000000000 0.50000000000000 0.75000000000000 39.098 > 5 9 K 0.25000000000000 0.00000000000000 0.25000000000000 39.098 > 9 10 K 0.75000000000000 0.00000000000000 0.25000000000000 39.098 > 9 11 K 0.25000000000000 0.50000000000000 0.25000000000000 39.098 > 9 12 K 0.75000000000000 0.50000000000000 0.25000000000000 39.098 > 9 13 K 0.00000000000000 0.25000000000000 0.25000000000000 39.098 > 13 14 K 0.50000000000000 0.25000000000000 0.25000000000000 39.098 > 13 15 K 0.00000000000000 0.75000000000000 0.25000000000000 39.098 > 13 16 K 0.50000000000000 0.75000000000000 0.25000000000000 39.098 > 13 17 P 0.37452002721437 0.37452002721437 0.00000000000000 30.974 > 17 18 P 0.87452002721437 0.37452002721437 0.00000000000000 30.974 > 17 19 P 0.37452002721437 0.87452002721437 0.00000000000000 30.974 > 17 20 P 0.87452002721437 0.87452002721437 0.00000000000000 30.974 > 17 21 P 0.12547997278563 0.12547997278563 0.00000000000000 30.974 > 21 22 P 0.62547997278563 0.12547997278563 0.00000000000000 30.974 > 21 23 P 0.12547997278563 0.62547997278563 0.00000000000000 30.974 > 21 24 P 0.62547997278563 0.62547997278563 0.00000000000000 30.974 > 21 25 P 0.12452002721437 0.37547997278563 0.50000000000000 30.974 > 25 26 P 0.62452002721437 0.37547997278563 0.50000000000000 30.974 > 25 27 P 0.12452002721437 0.87547997278563 0.50000000000000 30.974 > 25 28 P 0.62452002721437 0.87547997278563 0.50000000000000 30.974 > 25 29 P 0.37547997278563 0.12452002721437 0.50000000000000 30.974 > 29 30 P 0.87547997278563 0.12452002721437 0.50000000000000 30.974 > 29 31 P 0.37547997278563 0.62452002721437 0.50000000000000 30.974 > 29 32 P 0.87547997278563 0.62452002721437 0.50000000000000 30.974 > 29 33 Pd 0.25000000000000 0.25000000000000 0.50000000000000 106.420 > 33 34 Pd 0.75000000000000 0.25000000000000 0.50000000000000 106.420 > 33 35 Pd 0.25000000000000 0.75000000000000 0.50000000000000 106.420 > 33 36 Pd 0.75000000000000 0.75000000000000 0.50000000000000 106.420 > 33 37 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 > 37 38 Pd 0.50000000000000 0.00000000000000 0.00000000000000 106.420 > 37 39 Pd 0.00000000000000 0.50000000000000 0.00000000000000 106.420 > 37 40 Pd 0.50000000000000 0.50000000000000 0.00000000000000 106.420 > 37 41 Pd 0.25000000000000 0.25000000000000 0.00000000000000 106.420 > 41 42 Pd 0.75000000000000 0.25000000000000 0.00000000000000 106.420 > 41 43 Pd 0.25000000000000 0.75000000000000 0.00000000000000 106.420 > 41 44 Pd 0.75000000000000 0.75000000000000 0.00000000000000 106.420 > 41 45 Pd 0.00000000000000 0.00000000000000 0.50000000000000 106.420 > 45 46 Pd 0.50000000000000 0.00000000000000 0.50000000000000 106.420 > 45 47 Pd 0.00000000000000 0.50000000000000 0.50000000000000 106.420 > 45 48 Pd 0.50000000000000 0.50000000000000 0.50000000000000 106.420 > 45 49 S 0.17946793513341 0.17946793513341 0.14958913847987 32.065 > 49 50 S 0.67946793513341 0.17946793513341 0.14958913847987 32.065 > 49 51 S 0.17946793513341 0.67946793513341 0.14958913847987 32.065 > 49 52 S 0.67946793513341 0.67946793513341 0.14958913847987 32.065 > 49 53 S 0.32053206486659 0.32053206486659 0.14958913847987 32.065 > 53 54 S 0.82053206486659 0.32053206486659 0.14958913847987 32.065 > 53 55 S 0.32053206486659 0.82053206486659 0.14958913847987 32.065 > 53 56 S 0.82053206486659 0.82053206486659 0.14958913847987 32.065 > 53 57 S 0.07053206486659 0.42946793513341 0.35041086152013 32.065 > 57 58 S 0.57053206486659 0.42946793513341 0.35041086152013 32.065 > 57 59 S 0.07053206486659 0.92946793513341 0.35041086152013 32.065 > 57 60 S 0.57053206486659 0.92946793513341 0.35041086152013 32.065 > 57 61 S 0.42946793513341 0.07053206486659 0.35041086152013 32.065 > 61 62 S 0.92946793513341 0.07053206486659 0.35041086152013 32.065 > 61 63 S 0.42946793513341 0.57053206486659 0.35041086152013 32.065 > 61 64 S 0.92946793513341 0.57053206486659 0.35041086152013 32.065 > 61 65 S 0.32053206486659 0.32053206486659 0.85041086152013 32.065 > 65 66 S 0.82053206486659 0.32053206486659 0.85041086152013 32.065 > 65 67 S 0.32053206486659 0.82053206486659 0.85041086152013 32.065 > 65 68 S 0.82053206486659 0.82053206486659 0.85041086152013 32.065 > 65 69 S 0.17946793513341 0.17946793513341 0.85041086152013 32.065 > 69 70 S 0.67946793513341 0.17946793513341 0.85041086152013 32.065 > 69 71 S 0.17946793513341 0.67946793513341 0.85041086152013 32.065 > 69 72 S 0.67946793513341 0.67946793513341 0.85041086152013 32.065 > 69 73 S 0.07053206486659 0.42946793513341 0.64958913847987 32.065 > 73 74 S 0.57053206486659 0.42946793513341 0.64958913847987 32.065 > 73 75 S 0.07053206486659 0.92946793513341 0.64958913847987 32.065 > 73 76 S 0.57053206486659 0.92946793513341 0.64958913847987 32.065 > 73 77 S 0.42946793513341 0.07053206486659 0.64958913847987 32.065 > 77 78 S 0.92946793513341 0.07053206486659 0.64958913847987 32.065 > 77 79 S 0.42946793513341 0.57053206486659 0.64958913847987 32.065 > 77 80 S 0.92946793513341 0.57053206486659 0.64958913847987 32.065 > 77 81 S 0.25645179984410 0.11570507116272 0.50000000000000 32.065 > 81 82 S 0.75645179984410 0.11570507116272 0.50000000000000 32.065 > 81 83 S 0.25645179984410 0.61570507116272 0.50000000000000 32.065 > 81 84 S 0.75645179984410 0.61570507116272 0.50000000000000 32.065 > 81 85 S 0.24354820015590 0.38429492883728 0.50000000000000 32.065 > 85 86 S 0.74354820015590 0.38429492883728 0.50000000000000 32.065 > 85 87 S 0.24354820015590 0.88429492883728 0.50000000000000 32.065 > 85 88 S 0.74354820015590 0.88429492883728 0.50000000000000 32.065 > 85 89 S 0.49354820015590 0.36570507116272 0.00000000000000 32.065 > 89 90 S 0.99354820015590 0.36570507116272 0.00000000000000 32.065 > 89 91 S 0.49354820015590 0.86570507116272 0.00000000000000 32.065 > 89 92 S 0.99354820015590 0.86570507116272 0.00000000000000 32.065 > 89 93 S 0.00645179984410 0.13429492883728 0.00000000000000 32.065 > 93 94 S 0.50645179984410 0.13429492883728 0.00000000000000 32.065 > 93 95 S 0.00645179984410 0.63429492883728 0.00000000000000 32.065 > 93 96 S 0.50645179984410 0.63429492883728 0.00000000000000 32.065 > 93 97 S 0.38429492883728 0.24354820015590 0.50000000000000 32.065 > 97 98 S 0.88429492883728 0.24354820015590 0.50000000000000 32.065 > 97 99 S 0.38429492883728 0.74354820015590 0.50000000000000 32.065 > 97 100 S 0.88429492883728 0.74354820015590 0.50000000000000 32.065 > 97 101 S 0.11570507116272 0.25645179984410 0.50000000000000 32.065 > 101 102 S 0.61570507116272 0.25645179984410 0.50000000000000 32.065 > 101 103 S 0.11570507116272 0.75645179984410 0.50000000000000 32.065 > 101 104 S 0.61570507116272 0.75645179984410 0.50000000000000 32.065 > 101 105 S 0.13429492883728 0.00645179984410 0.00000000000000 32.065 > 105 106 S 0.63429492883728 0.00645179984410 0.00000000000000 32.065 > 105 107 S 0.13429492883728 0.50645179984410 0.00000000000000 32.065 > 105 108 S 0.63429492883728 0.50645179984410 0.00000000000000 32.065 > 105 109 S 0.36570507116272 0.49354820015590 0.00000000000000 32.065 > 109 110 S 0.86570507116272 0.49354820015590 0.00000000000000 32.065 > 109 111 S 0.36570507116272 0.99354820015590 0.00000000000000 32.065 > 109 112 S 0.86570507116272 0.99354820015590 0.00000000000000 32.065 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.9785203 0.0000000 0.0000000 0.0000000 4.9785203 0.0000000 0.0000000 0.0000000 3.3561007 -------------------------- Born effective charges -------------------------- 1 K 1.2591318 -0.1349279 0.0000000 0.1349279 1.2591318 0.0000000 0.0000000 0.0000000 1.3130270 2 K 1.2591318 0.1349279 0.0000000 -0.1349279 1.2591318 0.0000000 0.0000000 0.0000000 1.3130270 3 K 1.2591318 0.1349279 0.0000000 -0.1349279 1.2591318 0.0000000 0.0000000 0.0000000 1.3130270 4 K 1.2591318 -0.1349279 0.0000000 0.1349279 1.2591318 0.0000000 0.0000000 0.0000000 1.3130270 5 P 3.2941801 2.2169739 0.0000000 2.2169739 3.2941801 0.0000000 0.0000000 0.0000000 1.0807655 6 P 3.2941801 2.2169739 0.0000000 2.2169739 3.2941801 0.0000000 0.0000000 0.0000000 1.0807655 7 P 3.2941801 -2.2169739 0.0000000 -2.2169739 3.2941801 0.0000000 0.0000000 0.0000000 1.0807655 8 P 3.2941801 -2.2169739 0.0000000 -2.2169739 3.2941801 0.0000000 0.0000000 0.0000000 1.0807655 9 Pd 0.3002034 -0.4793717 0.0000000 -0.4793717 0.3002034 0.0000000 0.0000000 0.0000000 -0.2883885 10 Pd 0.3002034 0.4793717 0.0000000 0.4793717 0.3002034 0.0000000 0.0000000 0.0000000 -0.2883885 11 Pd 0.0143756 0.3914300 0.0000000 0.3914300 0.0143756 0.0000000 0.0000000 0.0000000 -0.1999965 12 Pd 0.0143756 -0.3914300 0.0000000 -0.3914300 0.0143756 0.0000000 0.0000000 0.0000000 -0.1999965 13 S -1.0134744 -0.6540783 0.0437966 -0.6540783 -1.0134744 0.0437966 -0.1062811 -0.1062811 -0.6496090 14 S -1.0134744 -0.6540783 -0.0437966 -0.6540783 -1.0134744 -0.0437966 0.1062811 0.1062811 -0.6496090 15 S -1.0134744 0.6540783 0.0437966 0.6540783 -1.0134744 -0.0437966 -0.1062811 0.1062811 -0.6496090 16 S -1.0134744 0.6540783 -0.0437966 0.6540783 -1.0134744 0.0437966 0.1062811 -0.1062811 -0.6496090 17 S -1.0134744 -0.6540783 0.0437966 -0.6540783 -1.0134744 0.0437966 -0.1062811 -0.1062811 -0.6496090 18 S -1.0134744 -0.6540783 -0.0437966 -0.6540783 -1.0134744 -0.0437966 0.1062811 0.1062811 -0.6496090 19 S -1.0134744 0.6540783 -0.0437966 0.6540783 -1.0134744 0.0437966 0.1062811 -0.1062811 -0.6496090 20 S -1.0134744 0.6540783 0.0437966 0.6540783 -1.0134744 -0.0437966 -0.1062811 0.1062811 -0.6496090 21 S -1.2210835 0.6162072 0.0000000 0.4291788 -1.4625690 0.0000000 0.0000000 0.0000000 -0.4251910 22 S -1.2210835 0.6162072 0.0000000 0.4291788 -1.4625690 0.0000000 0.0000000 0.0000000 -0.4251910 23 S -1.2210835 -0.6162072 0.0000000 -0.4291788 -1.4625690 0.0000000 0.0000000 0.0000000 -0.4251910 24 S -1.2210835 -0.6162072 0.0000000 -0.4291788 -1.4625690 0.0000000 0.0000000 0.0000000 -0.4251910 25 S -1.4625690 0.4291788 0.0000000 0.6162072 -1.2210835 0.0000000 0.0000000 0.0000000 -0.4251910 26 S -1.4625690 0.4291788 0.0000000 0.6162072 -1.2210835 0.0000000 0.0000000 0.0000000 -0.4251910 27 S -1.4625690 -0.4291788 0.0000000 -0.6162072 -1.2210835 0.0000000 0.0000000 0.0000000 -0.4251910 28 S -1.4625690 -0.4291788 0.0000000 -0.6162072 -1.2210835 0.0000000 0.0000000 0.0000000 -0.4251910 ---------------------------------------------------------------------------- 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 0.0000 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 0.0000 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 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 0.0000 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] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000001 (yyy) -0.00000001 (yyy) -0.00000001 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xy) -0.00000000 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 04:20:18]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:20:18]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/mnm (136) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.592792409999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.592792409999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.472814789999999 Atomic positions (fractional): 1 K 0.00000000000000 0.50000000000000 0.75000000000000 39.098 2 K 0.50000000000000 0.00000000000000 0.75000000000000 39.098 3 K 0.50000000000000 0.00000000000000 0.25000000000000 39.098 4 K 0.00000000000000 0.50000000000000 0.25000000000000 39.098 5 P 0.74904005442875 0.74904005442875 0.00000000000000 30.974 6 P 0.25095994557125 0.25095994557125 0.00000000000000 30.974 7 P 0.24904005442875 0.75095994557125 0.50000000000000 30.974 8 P 0.75095994557125 0.24904005442875 0.50000000000000 30.974 9 Pd 0.50000000000000 0.50000000000000 0.50000000000000 106.420 10 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 11 Pd 0.50000000000000 0.50000000000000 0.00000000000000 106.420 12 Pd 0.00000000000000 0.00000000000000 0.50000000000000 106.420 13 S 0.35893587026682 0.35893587026682 0.14958913847987 32.065 14 S 0.64106412973318 0.64106412973318 0.14958913847987 32.065 15 S 0.14106412973318 0.85893587026682 0.35041086152013 32.065 16 S 0.85893587026682 0.14106412973318 0.35041086152013 32.065 17 S 0.64106412973318 0.64106412973318 0.85041086152013 32.065 18 S 0.35893587026682 0.35893587026682 0.85041086152013 32.065 19 S 0.14106412973318 0.85893587026682 0.64958913847987 32.065 20 S 0.85893587026682 0.14106412973318 0.64958913847987 32.065 21 S 0.51290359968819 0.23141014232543 0.50000000000000 32.065 22 S 0.48709640031181 0.76858985767457 0.50000000000000 32.065 23 S 0.98709640031181 0.73141014232543 0.00000000000000 32.065 24 S 0.01290359968819 0.26858985767457 0.00000000000000 32.065 25 S 0.76858985767457 0.48709640031181 0.50000000000000 32.065 26 S 0.23141014232543 0.51290359968819 0.50000000000000 32.065 27 S 0.26858985767457 0.01290359968819 0.00000000000000 32.065 28 S 0.73141014232543 0.98709640031181 0.00000000000000 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.185584819999999 0.000000000000000 0.000000000000000 b 0.000000000000000 17.185584819999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.472814789999999 Atomic positions (fractional): 1 K 0.00000000000000 0.25000000000000 0.75000000000000 39.098 > 1 2 K 0.50000000000000 0.25000000000000 0.75000000000000 39.098 > 1 3 K 0.00000000000000 0.75000000000000 0.75000000000000 39.098 > 1 4 K 0.50000000000000 0.75000000000000 0.75000000000000 39.098 > 1 5 K 0.25000000000000 0.00000000000000 0.75000000000000 39.098 > 5 6 K 0.75000000000000 0.00000000000000 0.75000000000000 39.098 > 5 7 K 0.25000000000000 0.50000000000000 0.75000000000000 39.098 > 5 8 K 0.75000000000000 0.50000000000000 0.75000000000000 39.098 > 5 9 K 0.25000000000000 0.00000000000000 0.25000000000000 39.098 > 9 10 K 0.75000000000000 0.00000000000000 0.25000000000000 39.098 > 9 11 K 0.25000000000000 0.50000000000000 0.25000000000000 39.098 > 9 12 K 0.75000000000000 0.50000000000000 0.25000000000000 39.098 > 9 13 K 0.00000000000000 0.25000000000000 0.25000000000000 39.098 > 13 14 K 0.50000000000000 0.25000000000000 0.25000000000000 39.098 > 13 15 K 0.00000000000000 0.75000000000000 0.25000000000000 39.098 > 13 16 K 0.50000000000000 0.75000000000000 0.25000000000000 39.098 > 13 17 P 0.37452002721437 0.37452002721437 0.00000000000000 30.974 > 17 18 P 0.87452002721437 0.37452002721437 0.00000000000000 30.974 > 17 19 P 0.37452002721437 0.87452002721437 0.00000000000000 30.974 > 17 20 P 0.87452002721437 0.87452002721437 0.00000000000000 30.974 > 17 21 P 0.12547997278563 0.12547997278563 0.00000000000000 30.974 > 21 22 P 0.62547997278563 0.12547997278563 0.00000000000000 30.974 > 21 23 P 0.12547997278563 0.62547997278563 0.00000000000000 30.974 > 21 24 P 0.62547997278563 0.62547997278563 0.00000000000000 30.974 > 21 25 P 0.12452002721437 0.37547997278563 0.50000000000000 30.974 > 25 26 P 0.62452002721437 0.37547997278563 0.50000000000000 30.974 > 25 27 P 0.12452002721437 0.87547997278563 0.50000000000000 30.974 > 25 28 P 0.62452002721437 0.87547997278563 0.50000000000000 30.974 > 25 29 P 0.37547997278563 0.12452002721437 0.50000000000000 30.974 > 29 30 P 0.87547997278563 0.12452002721437 0.50000000000000 30.974 > 29 31 P 0.37547997278563 0.62452002721437 0.50000000000000 30.974 > 29 32 P 0.87547997278563 0.62452002721437 0.50000000000000 30.974 > 29 33 Pd 0.25000000000000 0.25000000000000 0.50000000000000 106.420 > 33 34 Pd 0.75000000000000 0.25000000000000 0.50000000000000 106.420 > 33 35 Pd 0.25000000000000 0.75000000000000 0.50000000000000 106.420 > 33 36 Pd 0.75000000000000 0.75000000000000 0.50000000000000 106.420 > 33 37 Pd 0.00000000000000 0.00000000000000 0.00000000000000 106.420 > 37 38 Pd 0.50000000000000 0.00000000000000 0.00000000000000 106.420 > 37 39 Pd 0.00000000000000 0.50000000000000 0.00000000000000 106.420 > 37 40 Pd 0.50000000000000 0.50000000000000 0.00000000000000 106.420 > 37 41 Pd 0.25000000000000 0.25000000000000 0.00000000000000 106.420 > 41 42 Pd 0.75000000000000 0.25000000000000 0.00000000000000 106.420 > 41 43 Pd 0.25000000000000 0.75000000000000 0.00000000000000 106.420 > 41 44 Pd 0.75000000000000 0.75000000000000 0.00000000000000 106.420 > 41 45 Pd 0.00000000000000 0.00000000000000 0.50000000000000 106.420 > 45 46 Pd 0.50000000000000 0.00000000000000 0.50000000000000 106.420 > 45 47 Pd 0.00000000000000 0.50000000000000 0.50000000000000 106.420 > 45 48 Pd 0.50000000000000 0.50000000000000 0.50000000000000 106.420 > 45 49 S 0.17946793513341 0.17946793513341 0.14958913847987 32.065 > 49 50 S 0.67946793513341 0.17946793513341 0.14958913847987 32.065 > 49 51 S 0.17946793513341 0.67946793513341 0.14958913847987 32.065 > 49 52 S 0.67946793513341 0.67946793513341 0.14958913847987 32.065 > 49 53 S 0.32053206486659 0.32053206486659 0.14958913847987 32.065 > 53 54 S 0.82053206486659 0.32053206486659 0.14958913847987 32.065 > 53 55 S 0.32053206486659 0.82053206486659 0.14958913847987 32.065 > 53 56 S 0.82053206486659 0.82053206486659 0.14958913847987 32.065 > 53 57 S 0.07053206486659 0.42946793513341 0.35041086152013 32.065 > 57 58 S 0.57053206486659 0.42946793513341 0.35041086152013 32.065 > 57 59 S 0.07053206486659 0.92946793513341 0.35041086152013 32.065 > 57 60 S 0.57053206486659 0.92946793513341 0.35041086152013 32.065 > 57 61 S 0.42946793513341 0.07053206486659 0.35041086152013 32.065 > 61 62 S 0.92946793513341 0.07053206486659 0.35041086152013 32.065 > 61 63 S 0.42946793513341 0.57053206486659 0.35041086152013 32.065 > 61 64 S 0.92946793513341 0.57053206486659 0.35041086152013 32.065 > 61 65 S 0.32053206486659 0.32053206486659 0.85041086152013 32.065 > 65 66 S 0.82053206486659 0.32053206486659 0.85041086152013 32.065 > 65 67 S 0.32053206486659 0.82053206486659 0.85041086152013 32.065 > 65 68 S 0.82053206486659 0.82053206486659 0.85041086152013 32.065 > 65 69 S 0.17946793513341 0.17946793513341 0.85041086152013 32.065 > 69 70 S 0.67946793513341 0.17946793513341 0.85041086152013 32.065 > 69 71 S 0.17946793513341 0.67946793513341 0.85041086152013 32.065 > 69 72 S 0.67946793513341 0.67946793513341 0.85041086152013 32.065 > 69 73 S 0.07053206486659 0.42946793513341 0.64958913847987 32.065 > 73 74 S 0.57053206486659 0.42946793513341 0.64958913847987 32.065 > 73 75 S 0.07053206486659 0.92946793513341 0.64958913847987 32.065 > 73 76 S 0.57053206486659 0.92946793513341 0.64958913847987 32.065 > 73 77 S 0.42946793513341 0.07053206486659 0.64958913847987 32.065 > 77 78 S 0.92946793513341 0.07053206486659 0.64958913847987 32.065 > 77 79 S 0.42946793513341 0.57053206486659 0.64958913847987 32.065 > 77 80 S 0.92946793513341 0.57053206486659 0.64958913847987 32.065 > 77 81 S 0.25645179984410 0.11570507116272 0.50000000000000 32.065 > 81 82 S 0.75645179984410 0.11570507116272 0.50000000000000 32.065 > 81 83 S 0.25645179984410 0.61570507116272 0.50000000000000 32.065 > 81 84 S 0.75645179984410 0.61570507116272 0.50000000000000 32.065 > 81 85 S 0.24354820015590 0.38429492883728 0.50000000000000 32.065 > 85 86 S 0.74354820015590 0.38429492883728 0.50000000000000 32.065 > 85 87 S 0.24354820015590 0.88429492883728 0.50000000000000 32.065 > 85 88 S 0.74354820015590 0.88429492883728 0.50000000000000 32.065 > 85 89 S 0.49354820015590 0.36570507116272 0.00000000000000 32.065 > 89 90 S 0.99354820015590 0.36570507116272 0.00000000000000 32.065 > 89 91 S 0.49354820015590 0.86570507116272 0.00000000000000 32.065 > 89 92 S 0.99354820015590 0.86570507116272 0.00000000000000 32.065 > 89 93 S 0.00645179984410 0.13429492883728 0.00000000000000 32.065 > 93 94 S 0.50645179984410 0.13429492883728 0.00000000000000 32.065 > 93 95 S 0.00645179984410 0.63429492883728 0.00000000000000 32.065 > 93 96 S 0.50645179984410 0.63429492883728 0.00000000000000 32.065 > 93 97 S 0.38429492883728 0.24354820015590 0.50000000000000 32.065 > 97 98 S 0.88429492883728 0.24354820015590 0.50000000000000 32.065 > 97 99 S 0.38429492883728 0.74354820015590 0.50000000000000 32.065 > 97 100 S 0.88429492883728 0.74354820015590 0.50000000000000 32.065 > 97 101 S 0.11570507116272 0.25645179984410 0.50000000000000 32.065 > 101 102 S 0.61570507116272 0.25645179984410 0.50000000000000 32.065 > 101 103 S 0.11570507116272 0.75645179984410 0.50000000000000 32.065 > 101 104 S 0.61570507116272 0.75645179984410 0.50000000000000 32.065 > 101 105 S 0.13429492883728 0.00645179984410 0.00000000000000 32.065 > 105 106 S 0.63429492883728 0.00645179984410 0.00000000000000 32.065 > 105 107 S 0.13429492883728 0.50645179984410 0.00000000000000 32.065 > 105 108 S 0.63429492883728 0.50645179984410 0.00000000000000 32.065 > 105 109 S 0.36570507116272 0.49354820015590 0.00000000000000 32.065 > 109 110 S 0.86570507116272 0.49354820015590 0.00000000000000 32.065 > 109 111 S 0.36570507116272 0.99354820015590 0.00000000000000 32.065 > 109 112 S 0.86570507116272 0.99354820015590 0.00000000000000 32.065 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.9785203 0.0000000 0.0000000 0.0000000 4.9785203 0.0000000 0.0000000 0.0000000 3.3561007 -------------------------- Born effective charges -------------------------- 1 K 1.2591318 -0.1349279 0.0000000 0.1349279 1.2591318 0.0000000 0.0000000 0.0000000 1.3130270 2 K 1.2591318 0.1349279 0.0000000 -0.1349279 1.2591318 0.0000000 0.0000000 0.0000000 1.3130270 3 K 1.2591318 0.1349279 0.0000000 -0.1349279 1.2591318 0.0000000 0.0000000 0.0000000 1.3130270 4 K 1.2591318 -0.1349279 0.0000000 0.1349279 1.2591318 0.0000000 0.0000000 0.0000000 1.3130270 5 P 3.2941801 2.2169739 0.0000000 2.2169739 3.2941801 0.0000000 0.0000000 0.0000000 1.0807655 6 P 3.2941801 2.2169739 0.0000000 2.2169739 3.2941801 0.0000000 0.0000000 0.0000000 1.0807655 7 P 3.2941801 -2.2169739 0.0000000 -2.2169739 3.2941801 0.0000000 0.0000000 0.0000000 1.0807655 8 P 3.2941801 -2.2169739 0.0000000 -2.2169739 3.2941801 0.0000000 0.0000000 0.0000000 1.0807655 9 Pd 0.3002034 -0.4793717 0.0000000 -0.4793717 0.3002034 0.0000000 0.0000000 0.0000000 -0.2883885 10 Pd 0.3002034 0.4793717 0.0000000 0.4793717 0.3002034 0.0000000 0.0000000 0.0000000 -0.2883885 11 Pd 0.0143756 0.3914300 0.0000000 0.3914300 0.0143756 0.0000000 0.0000000 0.0000000 -0.1999965 12 Pd 0.0143756 -0.3914300 0.0000000 -0.3914300 0.0143756 0.0000000 0.0000000 0.0000000 -0.1999965 13 S -1.0134744 -0.6540783 0.0437966 -0.6540783 -1.0134744 0.0437966 -0.1062811 -0.1062811 -0.6496090 14 S -1.0134744 -0.6540783 -0.0437966 -0.6540783 -1.0134744 -0.0437966 0.1062811 0.1062811 -0.6496090 15 S -1.0134744 0.6540783 0.0437966 0.6540783 -1.0134744 -0.0437966 -0.1062811 0.1062811 -0.6496090 16 S -1.0134744 0.6540783 -0.0437966 0.6540783 -1.0134744 0.0437966 0.1062811 -0.1062811 -0.6496090 17 S -1.0134744 -0.6540783 0.0437966 -0.6540783 -1.0134744 0.0437966 -0.1062811 -0.1062811 -0.6496090 18 S -1.0134744 -0.6540783 -0.0437966 -0.6540783 -1.0134744 -0.0437966 0.1062811 0.1062811 -0.6496090 19 S -1.0134744 0.6540783 -0.0437966 0.6540783 -1.0134744 0.0437966 0.1062811 -0.1062811 -0.6496090 20 S -1.0134744 0.6540783 0.0437966 0.6540783 -1.0134744 -0.0437966 -0.1062811 0.1062811 -0.6496090 21 S -1.2210835 0.6162072 0.0000000 0.4291788 -1.4625690 0.0000000 0.0000000 0.0000000 -0.4251910 22 S -1.2210835 0.6162072 0.0000000 0.4291788 -1.4625690 0.0000000 0.0000000 0.0000000 -0.4251910 23 S -1.2210835 -0.6162072 0.0000000 -0.4291788 -1.4625690 0.0000000 0.0000000 0.0000000 -0.4251910 24 S -1.2210835 -0.6162072 0.0000000 -0.4291788 -1.4625690 0.0000000 0.0000000 0.0000000 -0.4251910 25 S -1.4625690 0.4291788 0.0000000 0.6162072 -1.2210835 0.0000000 0.0000000 0.0000000 -0.4251910 26 S -1.4625690 0.4291788 0.0000000 0.6162072 -1.2210835 0.0000000 0.0000000 0.0000000 -0.4251910 27 S -1.4625690 -0.4291788 0.0000000 -0.6162072 -1.2210835 0.0000000 0.0000000 0.0000000 -0.4251910 28 S -1.4625690 -0.4291788 0.0000000 -0.6162072 -1.2210835 0.0000000 0.0000000 0.0000000 -0.4251910 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (yyy) -0.00000001 (yyy) -0.00000001 (yyy) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 6 5 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.45, Number of G-points: 293, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/30) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 30 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 0.785 ( 0.000 0.000 0.000) 0.000 0.785 ( 0.000 0.000 0.000) 0.000 1.173 ( 0.000 0.000 0.000) 0.000 1.173 ( 0.000 0.000 0.000) 0.000 1.316 ( 0.000 0.000 0.000) 0.000 1.494 ( 0.000 0.000 0.000) 0.000 1.630 ( 0.000 0.000 0.000) 0.000 1.653 ( 0.000 0.000 0.000) 0.000 1.695 ( 0.000 0.000 0.000) 0.000 1.695 ( 0.000 0.000 0.000) 0.000 1.898 ( 0.000 0.000 0.000) 0.000 1.899 ( 0.000 0.000 0.000) 0.000 1.899 ( 0.000 0.000 0.000) 0.000 2.289 ( 0.000 0.000 0.000) 0.000 2.310 ( 0.000 0.000 0.000) 0.000 2.310 ( 0.000 0.000 0.000) 0.000 2.360 ( 0.000 0.000 0.000) 0.000 2.360 ( 0.000 0.000 0.000) 0.000 2.592 ( 0.000 0.000 0.000) 0.000 2.592 ( 0.000 0.000 0.000) 0.000 2.867 ( 0.000 0.000 0.000) 0.000 3.025 ( 0.000 0.000 0.000) 0.000 3.025 ( 0.000 0.000 0.000) 0.000 3.324 ( 0.000 0.000 0.000) 0.000 3.342 ( 0.000 0.000 0.000) 0.000 3.608 ( 0.000 0.000 0.000) 0.000 3.743 ( 0.000 0.000 0.000) 0.000 3.917 ( 0.000 0.000 0.000) 0.000 3.917 ( 0.000 0.000 0.000) 0.000 3.994 ( 0.000 0.000 0.000) 0.000 4.178 ( 0.000 0.000 0.000) 0.000 4.178 ( 0.000 0.000 0.000) 0.000 4.384 ( 0.000 0.000 0.000) 0.000 4.391 ( 0.000 0.000 0.000) 0.000 4.391 ( 0.000 0.000 0.000) 0.000 4.512 ( 0.000 0.000 0.000) 0.000 4.846 ( 0.000 0.000 0.000) 0.000 5.848 ( 0.000 0.000 0.000) 0.000 5.897 ( 0.000 0.000 0.000) 0.000 5.902 ( 0.000 0.000 0.000) 0.000 5.959 ( 0.000 0.000 0.000) 0.000 5.959 ( 0.000 0.000 0.000) 0.000 5.971 ( 0.000 0.000 0.000) 0.000 6.747 ( 0.000 0.000 0.000) 0.000 6.768 ( 0.000 0.000 0.000) 0.000 6.768 ( 0.000 0.000 0.000) 0.000 6.838 ( 0.000 0.000 0.000) 0.000 7.712 ( 0.000 0.000 0.000) 0.000 7.712 ( 0.000 0.000 0.000) 0.000 8.566 ( 0.000 0.000 0.000) 0.000 8.566 ( 0.000 0.000 0.000) 0.000 8.992 ( 0.000 0.000 0.000) 0.000 9.006 ( 0.000 0.000 0.000) 0.000 9.371 ( 0.000 0.000 0.000) 0.000 9.371 ( 0.000 0.000 0.000) 0.000 9.595 ( 0.000 0.000 0.000) 0.000 9.601 ( 0.000 0.000 0.000) 0.000 9.723 ( 0.000 0.000 0.000) 0.000 9.725 ( 0.000 0.000 0.000) 0.000 9.743 ( 0.000 0.000 0.000) 0.000 9.743 ( 0.000 0.000 0.000) 0.000 9.922 ( 0.000 0.000 0.000) 0.000 9.922 ( 0.000 0.000 0.000) 0.000 10.225 ( 0.000 0.000 0.000) 0.000 10.288 ( 0.000 0.000 0.000) 0.000 12.205 ( 0.000 0.000 0.000) 0.000 12.205 ( 0.000 0.000 0.000) 0.000 12.328 ( 0.000 0.000 0.000) 0.000 12.339 ( 0.000 0.000 0.000) 0.000 16.044 ( 0.000 0.000 0.000) 0.000 16.044 ( 0.000 0.000 0.000) 0.000 16.062 ( 0.000 0.000 0.000) 0.000 16.092 ( 0.000 0.000 0.000) 0.000 16.366 ( 0.000 0.000 0.000) 0.000 16.366 ( 0.000 0.000 0.000) 0.000 16.376 ( 0.000 0.000 0.000) 0.000 16.471 ( 0.000 0.000 0.000) 0.000 17.256 ( 0.000 0.000 0.000) 0.000 17.256 ( 0.000 0.000 0.000) 0.000 17.539 ( 0.000 0.000 0.000) 0.000 17.960 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/30) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.205 ( 11.610 0.000 0.000) 11.610 0.462 ( 12.590 0.000 0.000) 12.590 0.544 ( 17.557 0.000 0.000) 17.557 1.096 ( 31.457 0.000 0.000) 31.457 1.098 ( 31.776 0.000 0.000) 31.776 1.134 ( -4.635 0.000 0.000) 4.635 1.185 ( 0.816 0.000 0.000) 0.816 1.239 ( -14.654 0.000 0.000) 14.654 1.298 ( -1.673 0.000 0.000) 1.673 1.468 ( -9.681 0.000 0.000) 9.681 1.670 ( 2.367 0.000 0.000) 2.367 1.762 ( -5.160 0.000 0.000) 5.160 1.854 ( 9.501 0.000 0.000) 9.501 1.917 ( 0.954 0.000 0.000) 0.954 1.978 ( 17.859 0.000 0.000) 17.859 2.063 ( 8.918 0.000 0.000) 8.918 2.147 ( -5.987 0.000 0.000) 5.987 2.387 ( 7.691 0.000 0.000) 7.691 2.406 ( 3.973 0.000 0.000) 3.973 2.473 ( -0.596 0.000 0.000) 0.596 2.490 ( 9.284 0.000 0.000) 9.284 2.633 ( 4.322 0.000 0.000) 4.322 2.689 ( -2.356 0.000 0.000) 2.356 2.774 ( -7.462 0.000 0.000) 7.462 3.080 ( 5.073 0.000 0.000) 5.073 3.089 ( 4.428 0.000 0.000) 4.428 3.293 ( -4.177 0.000 0.000) 4.177 3.331 ( 0.500 0.000 0.000) 0.500 3.561 ( -3.788 0.000 0.000) 3.788 3.689 ( -5.782 0.000 0.000) 5.782 3.838 ( -7.459 0.000 0.000) 7.459 3.857 ( -6.269 0.000 0.000) 6.269 3.906 ( -8.454 0.000 0.000) 8.454 4.089 ( -26.702 0.000 0.000) 26.702 4.090 ( -26.819 0.000 0.000) 26.819 4.188 ( -1.605 0.000 0.000) 1.605 4.219 ( 3.631 0.000 0.000) 3.631 4.342 ( -2.039 0.000 0.000) 2.039 4.510 ( 0.097 0.000 0.000) 0.097 4.819 ( -2.735 0.000 0.000) 2.735 5.955 ( 5.029 0.000 0.000) 5.029 6.007 ( 4.492 0.000 0.000) 4.492 6.013 ( 5.001 0.000 0.000) 5.001 6.014 ( 4.083 0.000 0.000) 4.083 6.100 ( 21.876 0.000 0.000) 21.876 6.156 ( 22.503 0.000 0.000) 22.503 6.725 ( -1.991 0.000 0.000) 1.991 6.748 ( -2.183 0.000 0.000) 2.183 6.749 ( -1.918 0.000 0.000) 1.918 6.811 ( -2.667 0.000 0.000) 2.667 7.644 ( -7.300 0.000 0.000) 7.300 7.912 ( -12.481 0.000 0.000) 12.481 8.567 ( 0.144 0.000 0.000) 0.144 8.571 ( 0.404 0.000 0.000) 0.404 8.986 ( -1.675 0.000 0.000) 1.675 8.989 ( -0.345 0.000 0.000) 0.345 9.378 ( 0.889 0.000 0.000) 0.889 9.511 ( -0.693 0.000 0.000) 0.693 9.595 ( -0.008 0.000 0.000) 0.008 9.600 ( -0.113 0.000 0.000) 0.113 9.729 ( 1.234 0.000 0.000) 1.234 9.757 ( 2.949 0.000 0.000) 2.949 9.789 ( 3.238 0.000 0.000) 3.238 9.839 ( 0.021 0.000 0.000) 0.021 9.935 ( 1.266 0.000 0.000) 1.266 9.955 ( 0.461 0.000 0.000) 0.461 10.224 ( -0.211 0.000 0.000) 0.211 10.270 ( -1.654 0.000 0.000) 1.654 12.212 ( 0.728 0.000 0.000) 0.728 12.214 ( 0.941 0.000 0.000) 0.941 12.318 ( -0.945 0.000 0.000) 0.945 12.330 ( -0.884 0.000 0.000) 0.884 16.031 ( -0.841 0.000 0.000) 0.841 16.065 ( -1.512 0.000 0.000) 1.512 16.073 ( 0.727 0.000 0.000) 0.727 16.104 ( 0.306 0.000 0.000) 0.306 16.354 ( -0.514 0.000 0.000) 0.514 16.364 ( -0.168 0.000 0.000) 0.168 16.397 ( 1.393 0.000 0.000) 1.393 16.468 ( -0.347 0.000 0.000) 0.347 17.294 ( 3.591 0.000 0.000) 3.591 17.531 ( -0.812 0.000 0.000) 0.812 17.897 ( 0.466 0.000 0.000) 0.466 17.954 ( -0.572 0.000 0.000) 0.572 ======================= Grid point 2 (3/30) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.453 ( 13.726 0.000 0.000) 13.726 0.617 ( 6.202 0.000 0.000) 6.202 0.810 ( 11.802 0.000 0.000) 11.802 0.962 ( -11.698 0.000 0.000) 11.698 0.978 ( -11.202 0.000 0.000) 11.202 1.194 ( 0.311 0.000 0.000) 0.311 1.254 ( -2.673 0.000 0.000) 2.673 1.271 ( -10.428 0.000 0.000) 10.428 1.726 ( 1.136 0.000 0.000) 1.136 1.743 ( 3.954 0.000 0.000) 3.954 1.822 ( 38.786 0.000 0.000) 38.786 1.840 ( 39.381 0.000 0.000) 39.381 1.924 ( 0.376 0.000 0.000) 0.376 2.035 ( 8.965 0.000 0.000) 8.965 2.052 ( -4.332 0.000 0.000) 4.332 2.244 ( 9.585 0.000 0.000) 9.585 2.249 ( 7.126 0.000 0.000) 7.126 2.478 ( 1.592 0.000 0.000) 1.592 2.486 ( 4.262 0.000 0.000) 4.262 2.577 ( 10.349 0.000 0.000) 10.349 2.612 ( -8.906 0.000 0.000) 8.906 2.643 ( 6.332 0.000 0.000) 6.332 2.664 ( 1.820 0.000 0.000) 1.820 2.745 ( 6.039 0.000 0.000) 6.039 3.120 ( -2.614 0.000 0.000) 2.614 3.152 ( -0.127 0.000 0.000) 0.127 3.269 ( 4.234 0.000 0.000) 4.234 3.291 ( -11.726 0.000 0.000) 11.726 3.390 ( -31.669 0.000 0.000) 31.669 3.524 ( -22.665 0.000 0.000) 22.665 3.524 ( 0.292 0.000 0.000) 0.292 3.609 ( -14.165 0.000 0.000) 14.165 3.690 ( -5.861 0.000 0.000) 5.861 3.715 ( -7.154 0.000 0.000) 7.154 3.717 ( -7.875 0.000 0.000) 7.875 4.039 ( -11.886 0.000 0.000) 11.886 4.295 ( 3.762 0.000 0.000) 3.762 4.361 ( 1.514 0.000 0.000) 1.514 4.536 ( 3.254 0.000 0.000) 3.254 4.743 ( -4.980 0.000 0.000) 4.980 6.069 ( 5.772 0.000 0.000) 5.772 6.103 ( 4.220 0.000 0.000) 4.220 6.107 ( 5.050 0.000 0.000) 5.050 6.120 ( 5.020 0.000 0.000) 5.020 6.573 ( 25.125 0.000 0.000) 25.125 6.642 ( 24.857 0.000 0.000) 24.857 6.684 ( -1.766 0.000 0.000) 1.766 6.697 ( -2.648 0.000 0.000) 2.648 6.703 ( -1.346 0.000 0.000) 1.346 6.743 ( -3.960 0.000 0.000) 3.960 7.421 ( -15.669 0.000 0.000) 15.669 7.587 ( -20.256 0.000 0.000) 20.256 8.571 ( 0.265 0.000 0.000) 0.265 8.577 ( 0.165 0.000 0.000) 0.165 8.959 ( -0.735 0.000 0.000) 0.735 8.977 ( -0.887 0.000 0.000) 0.887 9.408 ( 2.149 0.000 0.000) 2.149 9.490 ( -1.505 0.000 0.000) 1.505 9.595 ( 0.007 0.000 0.000) 0.007 9.597 ( -0.112 0.000 0.000) 0.112 9.763 ( 1.828 0.000 0.000) 1.828 9.798 ( 0.540 0.000 0.000) 0.540 9.846 ( 2.399 0.000 0.000) 2.399 9.854 ( 1.615 0.000 0.000) 1.615 9.965 ( 1.471 0.000 0.000) 1.471 9.969 ( 0.867 0.000 0.000) 0.867 10.216 ( -0.534 0.000 0.000) 0.534 10.233 ( -1.825 0.000 0.000) 1.825 12.232 ( 1.326 0.000 0.000) 1.326 12.239 ( 1.578 0.000 0.000) 1.578 12.293 ( -1.540 0.000 0.000) 1.540 12.306 ( -1.548 0.000 0.000) 1.548 16.019 ( -0.392 0.000 0.000) 0.392 16.037 ( -1.274 0.000 0.000) 1.274 16.086 ( 0.578 0.000 0.000) 0.578 16.104 ( -0.284 0.000 0.000) 0.284 16.349 ( 0.025 0.000 0.000) 0.025 16.359 ( -0.308 0.000 0.000) 0.308 16.424 ( 1.263 0.000 0.000) 1.263 16.459 ( -0.578 0.000 0.000) 0.578 17.377 ( 4.499 0.000 0.000) 4.499 17.505 ( -1.904 0.000 0.000) 1.904 17.909 ( 0.733 0.000 0.000) 0.733 17.940 ( -0.804 0.000 0.000) 0.804 ======================= Grid point 3 (4/30) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.726 ( -14.038 0.000 0.000) 14.038 0.726 ( 14.038 0.000 0.000) 14.038 0.752 ( -8.284 0.000 0.000) 8.284 0.752 ( 8.284 0.000 0.000) 8.284 1.056 ( -11.730 0.000 0.000) 11.730 1.056 ( 11.730 0.000 0.000) 11.730 1.210 ( -1.551 0.000 0.000) 1.551 1.210 ( 1.551 0.000 0.000) 1.551 1.766 ( -1.665 0.000 0.000) 1.665 1.766 ( 1.665 0.000 0.000) 1.665 1.968 ( -4.086 0.000 0.000) 4.086 1.968 ( 4.086 0.000 0.000) 4.086 2.182 ( -4.968 0.000 0.000) 4.968 2.182 ( 4.968 0.000 0.000) 4.968 2.410 ( -10.676 0.000 0.000) 10.676 2.410 ( 10.676 0.000 0.000) 10.676 2.431 ( -9.562 0.000 0.000) 9.562 2.431 ( 9.562 0.000 0.000) 9.562 2.634 ( -11.113 0.000 0.000) 11.113 2.634 ( 11.113 0.000 0.000) 11.113 2.709 ( -1.173 0.000 0.000) 1.173 2.709 ( 1.173 0.000 0.000) 1.173 2.722 ( -7.604 0.000 0.000) 7.604 2.722 ( 7.604 0.000 0.000) 7.604 2.823 ( -6.289 0.000 0.000) 6.289 2.823 ( 6.289 0.000 0.000) 6.289 3.097 ( -2.335 0.000 0.000) 2.335 3.097 ( 2.335 0.000 0.000) 2.335 3.412 ( -9.295 0.000 0.000) 9.295 3.412 ( 9.295 0.000 0.000) 9.295 3.435 ( -3.856 0.000 0.000) 3.856 3.435 ( 3.856 0.000 0.000) 3.856 3.634 ( -0.411 0.000 0.000) 0.411 3.634 ( 0.411 0.000 0.000) 0.411 3.793 ( -11.944 0.000 0.000) 11.944 3.793 ( 11.944 0.000 0.000) 11.944 4.354 ( -2.016 0.000 0.000) 2.016 4.354 ( 2.016 0.000 0.000) 2.016 4.633 ( -5.952 0.000 0.000) 5.952 4.633 ( 5.952 0.000 0.000) 5.952 6.142 ( -0.965 0.000 0.000) 0.965 6.142 ( 0.965 0.000 0.000) 0.965 6.169 ( -0.543 0.000 0.000) 0.543 6.169 ( 0.543 0.000 0.000) 0.543 6.666 ( -0.155 0.000 0.000) 0.155 6.666 ( 0.155 0.000 0.000) 0.155 6.681 ( -1.824 0.000 0.000) 1.824 6.681 ( 1.824 0.000 0.000) 1.824 7.029 ( -17.093 0.000 0.000) 17.093 7.029 ( 17.093 0.000 0.000) 17.093 7.160 ( -19.312 0.000 0.000) 19.312 7.160 ( 19.312 0.000 0.000) 19.312 8.576 ( -0.200 0.000 0.000) 0.200 8.576 ( 0.200 0.000 0.000) 0.200 8.960 ( -0.654 0.000 0.000) 0.654 8.960 ( 0.654 0.000 0.000) 0.654 9.453 ( -2.237 0.000 0.000) 2.237 9.453 ( 2.237 0.000 0.000) 2.237 9.596 ( -0.053 0.000 0.000) 0.053 9.596 ( 0.053 0.000 0.000) 0.053 9.790 ( -0.995 0.000 0.000) 0.995 9.790 ( 0.995 0.000 0.000) 0.995 9.873 ( -0.141 0.000 0.000) 0.141 9.873 ( 0.141 0.000 0.000) 0.141 9.980 ( -0.003 0.000 0.000) 0.003 9.980 ( 0.003 0.000 0.000) 0.003 10.211 ( -0.325 0.000 0.000) 0.325 10.211 ( 0.325 0.000 0.000) 0.325 12.262 ( -1.644 0.000 0.000) 1.644 12.262 ( 1.644 0.000 0.000) 1.644 12.273 ( -1.796 0.000 0.000) 1.796 12.273 ( 1.796 0.000 0.000) 1.796 16.019 ( -0.475 0.000 0.000) 0.475 16.019 ( 0.475 0.000 0.000) 0.475 16.096 ( -0.496 0.000 0.000) 0.496 16.096 ( 0.496 0.000 0.000) 0.496 16.353 ( -0.306 0.000 0.000) 0.306 16.353 ( 0.306 0.000 0.000) 0.306 16.445 ( -0.884 0.000 0.000) 0.884 16.445 ( 0.884 0.000 0.000) 0.884 17.455 ( -3.360 0.000 0.000) 3.360 17.455 ( 3.360 0.000 0.000) 3.360 17.925 ( -0.811 0.000 0.000) 0.811 17.925 ( 0.811 0.000 0.000) 0.811 ======================= Grid point 8 (5/30) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.201 ( 6.592 6.592 0.000) 9.322 0.294 ( 8.447 8.447 0.000) 11.946 0.707 ( 8.616 8.616 0.000) 12.184 0.797 ( 0.700 0.700 0.000) 0.991 1.102 ( -2.950 -2.950 0.000) 4.172 1.127 ( -8.737 -8.737 0.000) 12.356 1.207 ( 0.629 0.629 0.000) 0.890 1.277 ( -1.948 -1.948 0.000) 2.755 1.463 ( -6.375 -6.375 0.000) 9.015 1.674 ( 1.096 1.096 0.000) 1.550 1.729 ( 7.084 7.084 0.000) 10.019 1.734 ( -2.739 -2.739 0.000) 3.873 1.835 ( 34.117 34.117 0.000) 48.249 1.907 ( 0.050 0.050 0.000) 0.071 2.069 ( -4.867 -4.867 0.000) 6.883 2.129 ( 5.641 5.641 0.000) 7.978 2.155 ( 6.733 6.733 0.000) 9.522 2.392 ( 4.188 4.188 0.000) 5.923 2.458 ( 4.618 4.618 0.000) 6.530 2.546 ( 4.692 4.692 0.000) 6.635 2.547 ( 3.476 3.476 0.000) 4.915 2.642 ( 3.177 3.177 0.000) 4.493 2.727 ( -4.198 -4.198 0.000) 5.936 2.728 ( 0.259 0.259 0.000) 0.367 3.046 ( 0.980 0.980 0.000) 1.386 3.225 ( 8.646 8.646 0.000) 12.227 3.248 ( -2.820 -2.820 0.000) 3.988 3.334 ( 0.198 0.198 0.000) 0.280 3.431 ( -33.960 -33.960 0.000) 48.026 3.556 ( -1.111 -1.111 0.000) 1.572 3.681 ( -4.954 -4.954 0.000) 7.006 3.694 ( -7.851 -7.851 0.000) 11.103 3.818 ( -7.910 -7.910 0.000) 11.186 3.913 ( -0.551 -0.551 0.000) 0.780 4.147 ( -1.860 -1.860 0.000) 2.631 4.292 ( 3.881 3.881 0.000) 5.489 4.340 ( -0.228 -0.228 0.000) 0.322 4.405 ( 0.642 0.642 0.000) 0.907 4.507 ( 0.009 0.009 0.000) 0.012 4.793 ( -2.640 -2.640 0.000) 3.734 5.869 ( -0.064 -0.064 0.000) 0.090 5.938 ( 0.530 0.530 0.000) 0.750 5.962 ( 0.109 0.109 0.000) 0.154 6.085 ( 4.604 4.604 0.000) 6.511 6.113 ( 5.080 5.080 0.000) 7.184 6.596 ( 24.452 24.452 0.000) 34.580 6.696 ( -2.238 -2.238 0.000) 3.165 6.701 ( -2.524 -2.524 0.000) 3.569 6.772 ( 0.090 0.090 0.000) 0.128 6.810 ( -0.637 -0.637 0.000) 0.901 7.623 ( -19.506 -19.506 0.000) 27.586 7.718 ( 0.092 0.092 0.000) 0.130 8.567 ( 0.072 0.072 0.000) 0.102 8.575 ( 0.284 0.284 0.000) 0.402 8.964 ( -1.330 -1.330 0.000) 1.881 8.972 ( -1.152 -1.152 0.000) 1.629 9.382 ( 0.366 0.366 0.000) 0.518 9.498 ( -1.316 -1.316 0.000) 1.861 9.595 ( -0.026 -0.026 0.000) 0.036 9.599 ( -0.097 -0.097 0.000) 0.138 9.724 ( -0.043 -0.043 0.000) 0.061 9.795 ( 2.298 2.298 0.000) 3.251 9.822 ( 2.635 2.635 0.000) 3.726 9.867 ( 1.469 1.469 0.000) 2.077 9.945 ( 0.959 0.959 0.000) 1.356 9.953 ( 0.203 0.203 0.000) 0.287 10.209 ( -0.915 -0.915 0.000) 1.294 10.275 ( 0.101 0.101 0.000) 0.143 12.207 ( 0.099 0.099 0.000) 0.139 12.234 ( 1.384 1.384 0.000) 1.958 12.303 ( -1.326 -1.326 0.000) 1.876 12.332 ( -0.160 -0.160 0.000) 0.227 16.009 ( -1.188 -1.188 0.000) 1.680 16.049 ( -1.324 -1.324 0.000) 1.872 16.097 ( 0.459 0.459 0.000) 0.649 16.104 ( 0.557 0.557 0.000) 0.788 16.350 ( -0.194 -0.194 0.000) 0.275 16.364 ( -0.070 -0.070 0.000) 0.098 16.407 ( 0.913 0.913 0.000) 1.291 16.465 ( -0.289 -0.289 0.000) 0.409 17.260 ( -0.108 -0.108 0.000) 0.152 17.505 ( -2.517 -2.517 0.000) 3.559 17.949 ( 1.218 1.218 0.000) 1.722 17.964 ( 1.379 1.379 0.000) 1.950 ======================= Grid point 9 (6/30) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.505 ( 12.670 5.322 0.000) 13.742 0.573 ( 13.647 -4.294 0.000) 14.307 0.871 ( 8.054 4.738 0.000) 9.344 0.947 ( -8.625 -1.521 0.000) 8.758 0.992 ( -9.135 1.145 0.000) 9.206 1.120 ( 31.187 -29.888 0.000) 43.197 1.193 ( -1.032 -0.418 0.000) 1.114 1.232 ( -2.512 -2.110 0.000) 3.280 1.275 ( -9.336 -2.103 0.000) 9.570 1.710 ( 1.029 -1.894 0.000) 2.155 1.722 ( 3.090 -1.776 0.000) 3.564 1.897 ( 10.402 -8.295 0.000) 13.304 1.912 ( 0.222 -1.182 0.000) 1.203 1.994 ( -3.140 -4.154 0.000) 5.207 2.185 ( -2.478 -5.122 0.000) 5.690 2.258 ( 7.361 1.770 0.000) 7.571 2.443 ( 8.697 11.425 0.000) 14.359 2.534 ( 7.099 3.911 0.000) 8.105 2.541 ( 1.739 -2.694 0.000) 3.206 2.574 ( -1.778 -1.546 0.000) 2.356 2.576 ( -3.408 -2.698 0.000) 4.346 2.641 ( -0.266 -3.686 0.000) 3.696 2.698 ( -7.153 -7.209 0.000) 10.156 2.775 ( 2.590 1.657 0.000) 3.075 2.831 ( 0.803 4.267 0.000) 4.342 3.098 ( 3.702 0.583 0.000) 3.747 3.192 ( -1.654 5.987 0.000) 6.212 3.344 ( 1.161 0.797 0.000) 1.408 3.404 ( 5.476 7.900 0.000) 9.612 3.519 ( -2.517 -0.488 0.000) 2.564 3.572 ( -3.990 0.821 0.000) 4.074 3.621 ( -1.225 -1.344 0.000) 1.819 3.686 ( -1.141 -1.236 0.000) 1.682 3.833 ( -7.156 5.987 0.000) 9.330 4.064 ( -8.102 1.796 0.000) 8.299 4.109 ( -26.458 27.842 0.000) 38.408 4.326 ( 1.382 2.543 0.000) 2.895 4.366 ( 1.345 0.441 0.000) 1.416 4.532 ( 3.029 -0.264 0.000) 3.041 4.720 ( -4.679 -2.249 0.000) 5.191 5.992 ( 4.674 -4.032 0.000) 6.173 6.012 ( 4.633 -4.514 0.000) 6.469 6.134 ( 22.060 -21.331 0.000) 30.686 6.141 ( 1.512 -1.113 0.000) 1.878 6.169 ( -0.021 -0.040 0.000) 0.045 6.670 ( -0.156 0.079 0.000) 0.175 6.673 ( 0.550 0.490 0.000) 0.736 6.748 ( -2.141 2.165 0.000) 3.045 6.778 ( -2.619 2.067 0.000) 3.336 7.042 ( 17.938 17.254 0.000) 24.889 7.173 ( -21.863 -18.417 0.000) 28.587 7.664 ( -7.602 4.323 0.000) 8.745 8.571 ( 0.254 -0.034 0.000) 0.256 8.578 ( 0.027 0.065 0.000) 0.070 8.944 ( -0.591 -1.343 0.000) 1.467 8.955 ( -0.689 -1.527 0.000) 1.675 9.393 ( 0.994 -0.688 0.000) 1.209 9.464 ( -2.083 -2.294 0.000) 3.099 9.594 ( -0.009 -0.062 0.000) 0.062 9.596 ( -0.105 -0.075 0.000) 0.129 9.750 ( 2.524 -2.304 0.000) 3.418 9.832 ( 0.538 2.508 0.000) 2.565 9.842 ( 0.497 1.424 0.000) 1.508 9.882 ( -0.185 0.935 0.000) 0.953 9.965 ( 1.092 0.077 0.000) 1.095 9.970 ( 1.079 0.161 0.000) 1.091 10.205 ( 0.730 0.461 0.000) 0.863 10.265 ( -1.178 1.668 0.000) 2.042 12.217 ( 0.901 -0.637 0.000) 1.103 12.265 ( 1.663 1.592 0.000) 2.302 12.272 ( -1.696 -1.420 0.000) 2.212 12.321 ( -0.955 0.726 0.000) 1.200 15.993 ( -0.408 -1.758 0.000) 1.805 16.019 ( -1.548 -1.703 0.000) 2.302 16.102 ( 0.256 0.985 0.000) 1.018 16.111 ( 0.007 0.521 0.000) 0.521 16.350 ( 0.136 0.063 0.000) 0.150 16.361 ( -0.281 0.087 0.000) 0.294 16.427 ( 1.032 0.345 0.000) 1.088 16.457 ( -0.500 -0.159 0.000) 0.524 17.297 ( 3.258 -5.367 0.000) 6.279 17.443 ( -3.678 -5.564 0.000) 6.670 17.959 ( 0.350 1.722 0.000) 1.758 17.975 ( -0.189 3.766 0.000) 3.770 ======================= Grid point 10 (7/30) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.764 ( -13.383 3.734 0.000) 13.894 0.764 ( 13.383 3.734 0.000) 13.894 0.767 ( -8.636 1.582 0.000) 8.780 0.767 ( 8.636 1.582 0.000) 8.780 1.062 ( -10.188 0.397 0.000) 10.195 1.062 ( 10.188 0.397 0.000) 10.195 1.194 ( -1.149 -1.753 0.000) 2.096 1.194 ( 1.149 -1.753 0.000) 2.096 1.745 ( -1.201 -2.388 0.000) 2.673 1.745 ( 1.201 -2.388 0.000) 2.673 1.864 ( -39.329 -37.755 0.000) 54.518 1.864 ( 39.329 -37.755 0.000) 54.518 1.936 ( -2.584 -2.429 0.000) 3.546 1.936 ( 2.584 -2.429 0.000) 3.546 2.086 ( -8.561 -9.378 0.000) 12.698 2.086 ( 8.561 -9.378 0.000) 12.698 2.410 ( -8.241 -1.520 0.000) 8.380 2.410 ( 8.241 -1.520 0.000) 8.380 2.580 ( -2.787 5.662 0.000) 6.311 2.580 ( 2.787 5.662 0.000) 6.311 2.624 ( -2.475 -7.613 0.000) 8.006 2.624 ( 2.475 -7.613 0.000) 8.006 2.739 ( -5.248 -2.587 0.000) 5.851 2.739 ( 5.248 -2.587 0.000) 5.851 3.164 ( -2.295 6.221 0.000) 6.631 3.164 ( 2.295 6.221 0.000) 6.631 3.305 ( -16.254 18.214 0.000) 24.412 3.305 ( 16.254 18.214 0.000) 24.412 3.444 ( -2.821 1.910 0.000) 3.407 3.444 ( 2.821 1.910 0.000) 3.407 3.575 ( -11.431 19.088 0.000) 22.249 3.575 ( 11.431 19.088 0.000) 22.249 3.696 ( -5.155 7.002 0.000) 8.694 3.696 ( 5.155 7.002 0.000) 8.694 3.849 ( -12.682 5.548 0.000) 13.843 3.849 ( 12.682 5.548 0.000) 13.843 4.360 ( -1.527 0.613 0.000) 1.645 4.360 ( 1.527 0.613 0.000) 1.645 4.620 ( -5.372 -1.320 0.000) 5.532 4.620 ( 5.372 -1.320 0.000) 5.532 6.092 ( -4.716 -4.504 0.000) 6.522 6.092 ( 4.716 -4.504 0.000) 6.522 6.114 ( -4.955 -4.958 0.000) 7.010 6.114 ( 4.955 -4.958 0.000) 7.010 6.641 ( -26.940 -24.743 0.000) 36.578 6.641 ( 26.940 -24.743 0.000) 36.578 6.698 ( -2.353 2.345 0.000) 3.322 6.698 ( 2.353 2.345 0.000) 3.322 6.716 ( -3.304 3.059 0.000) 4.503 6.716 ( 3.304 3.059 0.000) 4.503 7.428 ( -16.193 13.315 0.000) 20.964 7.428 ( 16.193 13.315 0.000) 20.964 8.576 ( -0.249 -0.052 0.000) 0.255 8.576 ( 0.249 -0.052 0.000) 0.255 8.943 ( -0.445 -1.362 0.000) 1.433 8.943 ( 0.445 -1.362 0.000) 1.433 9.423 ( -1.991 -2.196 0.000) 2.965 9.423 ( 1.991 -2.196 0.000) 2.965 9.595 ( -0.055 -0.074 0.000) 0.093 9.595 ( 0.055 -0.074 0.000) 0.093 9.804 ( -2.569 -1.169 0.000) 2.822 9.804 ( 2.569 -1.169 0.000) 2.822 9.865 ( -1.215 1.159 0.000) 1.679 9.865 ( 1.215 1.159 0.000) 1.679 9.980 ( -0.204 0.033 0.000) 0.207 9.980 ( 0.204 0.033 0.000) 0.207 10.234 ( -1.859 1.899 0.000) 2.657 10.234 ( 1.859 1.899 0.000) 2.657 12.240 ( -1.507 -1.184 0.000) 1.917 12.240 ( 1.507 -1.184 0.000) 1.917 12.296 ( -1.511 1.365 0.000) 2.037 12.296 ( 1.511 1.365 0.000) 2.037 15.996 ( -0.690 -1.893 0.000) 2.015 15.996 ( 0.690 -1.893 0.000) 2.015 16.107 ( -0.302 0.763 0.000) 0.821 16.107 ( 0.302 0.763 0.000) 0.821 16.355 ( -0.328 0.136 0.000) 0.355 16.355 ( 0.328 0.136 0.000) 0.355 16.445 ( -0.765 0.023 0.000) 0.766 16.445 ( 0.765 0.023 0.000) 0.766 17.368 ( -3.865 -6.986 0.000) 7.984 17.368 ( 3.865 -6.986 0.000) 7.984 17.967 ( -0.501 2.898 0.000) 2.941 17.967 ( 0.501 2.898 0.000) 2.941 ======================= Grid point 16 (8/30) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.503 ( 8.145 8.145 0.000) 11.518 0.654 ( 9.764 9.764 0.000) 13.808 0.837 ( 1.141 1.141 0.000) 1.614 0.911 ( -2.380 -2.380 0.000) 3.366 0.961 ( 4.180 4.180 0.000) 5.912 0.995 ( -2.206 -2.206 0.000) 3.119 1.157 ( -3.074 -3.074 0.000) 4.347 1.181 ( -2.787 -2.787 0.000) 3.942 1.200 ( -6.352 -6.352 0.000) 8.982 1.663 ( -1.013 -1.013 0.000) 1.432 1.701 ( -0.709 -0.709 0.000) 1.003 1.803 ( -9.385 -9.385 0.000) 13.272 1.894 ( -0.207 -0.207 0.000) 0.292 1.907 ( -28.233 -28.233 0.000) 39.927 1.939 ( -1.880 -1.880 0.000) 2.658 2.072 ( -6.635 -6.635 0.000) 9.383 2.307 ( 2.950 2.950 0.000) 4.172 2.496 ( -6.042 -6.042 0.000) 8.544 2.500 ( -1.741 -1.741 0.000) 2.462 2.524 ( -4.929 -4.929 0.000) 6.971 2.562 ( 2.253 2.253 0.000) 3.187 2.689 ( 5.330 5.330 0.000) 7.538 2.693 ( -3.291 -3.291 0.000) 4.654 2.756 ( 1.751 1.751 0.000) 2.476 3.183 ( 6.405 6.405 0.000) 9.059 3.300 ( 4.084 4.084 0.000) 5.776 3.325 ( 20.206 20.206 0.000) 28.576 3.391 ( 3.192 3.192 0.000) 4.515 3.443 ( -2.156 -2.156 0.000) 3.049 3.514 ( -1.664 -1.664 0.000) 2.353 3.660 ( 12.669 12.669 0.000) 17.916 3.661 ( 6.707 6.707 0.000) 9.485 3.774 ( 10.162 10.162 0.000) 14.371 3.891 ( -0.505 -0.505 0.000) 0.714 4.077 ( -1.446 -1.446 0.000) 2.045 4.360 ( 0.651 0.651 0.000) 0.921 4.376 ( 0.358 0.358 0.000) 0.506 4.433 ( 0.672 0.672 0.000) 0.950 4.540 ( 1.521 1.521 0.000) 2.151 4.661 ( -3.603 -3.603 0.000) 5.095 5.868 ( 0.029 0.029 0.000) 0.041 5.951 ( 0.216 0.216 0.000) 0.306 5.965 ( 0.042 0.042 0.000) 0.060 6.093 ( -4.455 -4.455 0.000) 6.300 6.113 ( -4.947 -4.947 0.000) 6.996 6.669 ( -27.395 -27.395 0.000) 38.742 6.700 ( 2.591 2.591 0.000) 3.665 6.715 ( 3.224 3.224 0.000) 4.560 6.771 ( -0.112 -0.112 0.000) 0.159 6.799 ( -0.067 -0.067 0.000) 0.095 7.400 ( 14.863 14.863 0.000) 21.020 7.707 ( -0.579 -0.579 0.000) 0.819 8.571 ( 0.121 0.121 0.000) 0.171 8.578 ( -0.107 -0.107 0.000) 0.152 8.923 ( -0.589 -0.589 0.000) 0.833 8.931 ( -0.860 -0.860 0.000) 1.216 9.389 ( -0.014 -0.014 0.000) 0.019 9.418 ( -2.057 -2.057 0.000) 2.909 9.593 ( -0.043 -0.043 0.000) 0.061 9.595 ( -0.096 -0.096 0.000) 0.136 9.717 ( -0.309 -0.309 0.000) 0.437 9.813 ( -3.294 -3.294 0.000) 4.658 9.885 ( 1.927 1.927 0.000) 2.725 9.905 ( 0.853 0.853 0.000) 1.206 9.972 ( 0.696 0.696 0.000) 0.985 9.978 ( 0.605 0.605 0.000) 0.856 10.233 ( 1.915 1.915 0.000) 2.708 10.283 ( 0.018 0.018 0.000) 0.025 12.211 ( 0.120 0.120 0.000) 0.170 12.244 ( -1.391 -1.391 0.000) 1.967 12.295 ( 1.462 1.462 0.000) 2.068 12.328 ( -0.047 -0.047 0.000) 0.067 15.966 ( -0.945 -0.945 0.000) 1.337 15.983 ( -1.688 -1.688 0.000) 2.387 16.113 ( 0.281 0.281 0.000) 0.398 16.118 ( 0.122 0.122 0.000) 0.172 16.353 ( 0.226 0.226 0.000) 0.320 16.361 ( -0.091 -0.091 0.000) 0.129 16.436 ( 0.510 0.510 0.000) 0.721 16.453 ( -0.295 -0.295 0.000) 0.418 17.230 ( -1.266 -1.266 0.000) 1.790 17.328 ( -5.550 -5.550 0.000) 7.849 17.985 ( 1.004 1.004 0.000) 1.420 18.013 ( 0.209 0.209 0.000) 0.295 ======================= Grid point 17 (9/30) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.812 ( -9.063 2.420 0.000) 9.380 0.812 ( 9.063 2.420 0.000) 9.380 0.861 ( -10.469 5.875 0.000) 12.005 0.861 ( 10.469 5.875 0.000) 12.005 1.046 ( -3.189 -5.567 0.000) 6.415 1.046 ( 3.189 -5.567 0.000) 6.415 1.137 ( -1.261 -4.126 0.000) 4.315 1.137 ( 1.261 -4.126 0.000) 4.315 1.156 ( -27.711 -28.707 0.000) 39.900 1.156 ( 27.711 -28.707 0.000) 39.900 1.680 ( -1.630 -3.417 0.000) 3.785 1.680 ( 1.630 -3.417 0.000) 3.785 1.907 ( -1.395 -0.485 0.000) 1.477 1.907 ( 1.395 -0.485 0.000) 1.477 1.933 ( -7.069 -6.174 0.000) 9.385 1.933 ( 7.069 -6.174 0.000) 9.385 2.376 ( -4.751 -2.571 0.000) 5.403 2.376 ( 4.751 -2.571 0.000) 5.403 2.483 ( -0.158 -4.901 0.000) 4.904 2.483 ( 0.158 -4.901 0.000) 4.904 2.617 ( -3.542 -1.022 0.000) 3.686 2.617 ( 3.542 -1.022 0.000) 3.686 2.760 ( -1.808 3.598 0.000) 4.027 2.760 ( 1.808 3.598 0.000) 4.027 3.296 ( -4.370 6.557 0.000) 7.880 3.296 ( 4.370 6.557 0.000) 7.880 3.437 ( -0.969 2.012 0.000) 2.233 3.437 ( 0.969 2.012 0.000) 2.233 3.453 ( -3.491 -1.090 0.000) 3.658 3.453 ( 3.491 -1.090 0.000) 3.658 3.810 ( -7.078 6.421 0.000) 9.557 3.810 ( 7.078 6.421 0.000) 9.557 3.977 ( -8.835 6.351 0.000) 10.881 3.977 ( 8.835 6.351 0.000) 10.881 4.134 ( -26.221 27.143 0.000) 37.740 4.134 ( 26.221 27.143 0.000) 37.740 4.371 ( -0.661 0.282 0.000) 0.718 4.371 ( 0.661 0.282 0.000) 0.718 4.591 ( -3.404 -1.356 0.000) 3.664 4.591 ( 3.404 -1.356 0.000) 3.664 5.999 ( -4.351 -4.177 0.000) 6.031 5.999 ( 4.351 -4.177 0.000) 6.031 6.013 ( -4.515 -4.511 0.000) 6.382 6.013 ( 4.515 -4.511 0.000) 6.382 6.148 ( -24.248 -23.732 0.000) 33.929 6.148 ( 24.248 -23.732 0.000) 33.929 6.749 ( -2.065 2.130 0.000) 2.967 6.749 ( 2.065 2.130 0.000) 2.967 6.774 ( -2.435 2.396 0.000) 3.416 6.774 ( 2.435 2.396 0.000) 3.416 7.625 ( -8.068 6.871 0.000) 10.598 7.625 ( 8.068 6.871 0.000) 10.598 8.575 ( -0.204 -0.052 0.000) 0.210 8.575 ( 0.204 -0.052 0.000) 0.210 8.921 ( -0.282 -0.788 0.000) 0.837 8.921 ( 0.282 -0.788 0.000) 0.837 9.392 ( -0.614 -0.804 0.000) 1.011 9.392 ( 0.614 -0.804 0.000) 1.011 9.593 ( -0.044 -0.077 0.000) 0.089 9.593 ( 0.044 -0.077 0.000) 0.089 9.746 ( -3.005 -3.327 0.000) 4.483 9.746 ( 3.005 -3.327 0.000) 4.483 9.907 ( -0.507 1.872 0.000) 1.939 9.907 ( 0.507 1.872 0.000) 1.939 9.984 ( -0.222 0.387 0.000) 0.446 9.984 ( 0.222 0.387 0.000) 0.446 10.267 ( -1.455 1.303 0.000) 1.953 10.267 ( 1.455 1.303 0.000) 1.953 12.221 ( -0.898 -0.724 0.000) 1.154 12.221 ( 0.898 -0.724 0.000) 1.154 12.318 ( -0.882 0.852 0.000) 1.226 12.318 ( 0.882 0.852 0.000) 1.226 15.961 ( -0.495 -1.470 0.000) 1.551 15.961 ( 0.495 -1.470 0.000) 1.551 16.117 ( -0.176 0.216 0.000) 0.279 16.117 ( 0.176 0.216 0.000) 0.279 16.358 ( -0.248 0.135 0.000) 0.282 16.358 ( 0.248 0.135 0.000) 0.282 16.445 ( -0.442 0.027 0.000) 0.443 16.445 ( 0.442 0.027 0.000) 0.443 17.245 ( -2.679 -4.838 0.000) 5.530 17.245 ( 2.679 -4.838 0.000) 5.530 18.003 ( -0.904 0.729 0.000) 1.162 18.003 ( 0.904 0.729 0.000) 1.162 ======================= Grid point 27 (10/30) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.703 ( 0.000 0.000 0.000) 0.000 0.703 ( 0.000 0.000 0.000) 0.000 0.879 ( -0.000 -0.000 0.000) 0.000 0.879 ( 0.000 0.000 0.000) 0.000 0.949 ( -0.000 -0.000 0.000) 0.000 0.949 ( 0.000 0.000 0.000) 0.000 1.049 ( 0.000 0.000 0.000) 0.000 1.049 ( 0.000 0.000 0.000) 0.000 1.066 ( 0.000 0.000 0.000) 0.000 1.066 ( 0.000 0.000 0.000) 0.000 1.644 ( 0.000 0.000 0.000) 0.000 1.644 ( 0.000 0.000 0.000) 0.000 1.869 ( 0.000 0.000 0.000) 0.000 1.869 ( 0.000 0.000 0.000) 0.000 1.905 ( 0.000 0.000 0.000) 0.000 1.905 ( 0.000 0.000 0.000) 0.000 2.334 ( 0.000 0.000 0.000) 0.000 2.334 ( 0.000 0.000 0.000) 0.000 2.447 ( 0.000 0.000 0.000) 0.000 2.447 ( 0.000 0.000 0.000) 0.000 2.604 ( 0.000 0.000 0.000) 0.000 2.604 ( 0.000 0.000 0.000) 0.000 2.801 ( 0.000 0.000 0.000) 0.000 2.801 ( 0.000 0.000 0.000) 0.000 3.389 ( 0.000 0.000 0.000) 0.000 3.389 ( 0.000 0.000 0.000) 0.000 3.415 ( -0.000 -0.000 0.000) 0.000 3.415 ( 0.000 0.000 0.000) 0.000 3.453 ( 0.000 0.000 0.000) 0.000 3.453 ( 0.000 0.000 0.000) 0.000 3.878 ( 0.000 0.000 0.000) 0.000 3.878 ( 0.000 0.000 0.000) 0.000 4.047 ( 0.000 0.000 0.000) 0.000 4.047 ( 0.000 0.000 0.000) 0.000 4.372 ( 0.000 0.000 0.000) 0.000 4.372 ( 0.000 0.000 0.000) 0.000 4.447 ( 0.000 0.000 0.000) 0.000 4.447 ( 0.000 0.000 0.000) 0.000 4.576 ( 0.000 0.000 0.000) 0.000 4.576 ( 0.000 0.000 0.000) 0.000 5.869 ( 0.000 0.000 0.000) 0.000 5.869 ( 0.000 0.000 0.000) 0.000 5.955 ( 0.000 0.000 0.000) 0.000 5.955 ( 0.000 0.000 0.000) 0.000 5.965 ( 0.000 0.000 0.000) 0.000 5.965 ( 0.000 0.000 0.000) 0.000 6.771 ( 0.000 0.000 0.000) 0.000 6.771 ( 0.000 0.000 0.000) 0.000 6.798 ( 0.000 0.000 0.000) 0.000 6.798 ( 0.000 0.000 0.000) 0.000 7.692 ( 0.000 0.000 0.000) 0.000 7.692 ( 0.000 0.000 0.000) 0.000 8.574 ( 0.000 0.000 0.000) 0.000 8.574 ( 0.000 0.000 0.000) 0.000 8.913 ( 0.000 0.000 0.000) 0.000 8.913 ( 0.000 0.000 0.000) 0.000 9.387 ( 0.000 0.000 0.000) 0.000 9.387 ( 0.000 0.000 0.000) 0.000 9.592 ( 0.000 0.000 0.000) 0.000 9.592 ( 0.000 0.000 0.000) 0.000 9.708 ( 0.000 0.000 0.000) 0.000 9.708 ( 0.000 0.000 0.000) 0.000 9.925 ( 0.000 0.000 0.000) 0.000 9.925 ( 0.000 0.000 0.000) 0.000 9.990 ( 0.000 0.000 0.000) 0.000 9.990 ( 0.000 0.000 0.000) 0.000 10.280 ( 0.000 0.000 0.000) 0.000 10.280 ( 0.000 0.000 0.000) 0.000 12.214 ( 0.000 0.000 0.000) 0.000 12.214 ( 0.000 0.000 0.000) 0.000 12.327 ( 0.000 0.000 0.000) 0.000 12.327 ( 0.000 0.000 0.000) 0.000 15.946 ( 0.000 0.000 0.000) 0.000 15.946 ( 0.000 0.000 0.000) 0.000 16.118 ( 0.000 0.000 0.000) 0.000 16.118 ( 0.000 0.000 0.000) 0.000 16.359 ( 0.000 0.000 0.000) 0.000 16.359 ( 0.000 0.000 0.000) 0.000 16.446 ( 0.000 0.000 0.000) 0.000 16.446 ( 0.000 0.000 0.000) 0.000 17.197 ( 0.000 0.000 0.000) 0.000 17.197 ( 0.000 0.000 0.000) 0.000 18.007 ( 0.000 0.000 0.000) 0.000 18.007 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 49 (11/30) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.163 ( 0.000 0.000 8.796) 8.796 0.163 ( -0.000 0.000 8.796) 8.796 0.477 ( 0.000 0.000 23.684) 23.684 0.714 ( 0.000 0.000 -6.622) 6.622 0.714 ( 0.000 -0.000 -6.622) 6.622 1.224 ( -0.000 0.000 4.393) 4.393 1.224 ( 0.000 0.000 4.393) 4.393 1.280 ( 0.000 0.000 -3.942) 3.942 1.503 ( 0.000 0.000 0.929) 0.929 1.609 ( 0.000 0.000 -1.913) 1.913 1.704 ( -0.000 -0.000 1.133) 1.133 1.706 ( 0.000 0.000 1.316) 1.316 1.706 ( 0.000 0.000 1.316) 1.316 1.870 ( 0.000 0.000 -2.811) 2.811 1.900 ( -0.000 0.000 -0.679) 0.679 1.900 ( -0.000 0.000 -0.679) 0.679 2.186 ( -0.000 -0.000 -6.234) 6.234 2.186 ( 0.000 0.000 -6.234) 6.234 2.370 ( -0.000 0.000 8.099) 8.099 2.453 ( -0.000 0.000 2.802) 2.802 2.453 ( -0.000 0.000 2.802) 2.802 2.631 ( 0.000 0.000 4.767) 4.767 2.631 ( 0.000 0.000 4.767) 4.767 2.993 ( 0.000 0.000 -3.211) 3.211 2.993 ( 0.000 0.000 -3.211) 3.211 3.110 ( 0.000 0.000 -13.194) 13.194 3.138 ( 0.000 0.000 2.933) 2.933 3.482 ( -0.000 0.000 5.786) 5.786 3.591 ( -0.000 0.000 -11.301) 11.301 3.606 ( -0.000 0.000 -0.276) 0.276 3.918 ( 0.000 0.000 0.120) 0.120 3.918 ( 0.000 -0.000 0.120) 0.120 4.130 ( 0.000 0.000 9.783) 9.783 4.179 ( 0.000 0.000 0.056) 0.056 4.179 ( 0.000 0.000 0.056) 0.056 4.391 ( 0.000 -0.000 -0.015) 0.015 4.391 ( 0.000 0.000 -0.015) 0.015 4.521 ( -0.000 0.000 -2.870) 2.870 4.550 ( 0.000 0.000 3.791) 3.791 4.818 ( 0.000 0.000 -2.788) 2.788 5.854 ( -0.000 0.000 0.534) 0.534 5.893 ( 0.000 0.000 -0.415) 0.415 5.910 ( -0.000 -0.000 0.774) 0.774 5.958 ( 0.000 0.000 -0.058) 0.058 5.958 ( -0.000 0.000 -0.058) 0.058 5.965 ( -0.000 -0.000 -0.572) 0.572 6.761 ( 0.000 0.000 1.445) 1.445 6.768 ( 0.000 0.000 0.013) 0.013 6.768 ( 0.000 0.000 0.013) 0.013 6.877 ( 0.000 0.000 -1.330) 1.330 7.713 ( 0.000 0.000 0.006) 0.006 7.713 ( 0.000 0.000 0.006) 0.006 8.566 ( 0.000 0.000 0.040) 0.040 8.566 ( 0.000 0.000 0.040) 0.040 8.993 ( 0.000 -0.000 0.115) 0.115 9.004 ( 0.000 0.000 -0.157) 0.157 9.371 ( 0.000 0.000 -0.004) 0.004 9.371 ( 0.000 0.000 -0.004) 0.004 9.600 ( -0.000 0.000 -0.002) 0.002 9.601 ( 0.000 0.000 -0.017) 0.017 9.723 ( 0.000 0.000 0.033) 0.033 9.725 ( 0.000 0.000 -0.008) 0.008 9.743 ( 0.000 0.000 -0.003) 0.003 9.743 ( 0.000 0.000 -0.003) 0.003 9.922 ( 0.000 0.000 -0.005) 0.005 9.922 ( 0.000 0.000 -0.005) 0.005 10.231 ( 0.000 -0.000 0.628) 0.628 10.282 ( 0.000 -0.000 -0.578) 0.578 12.205 ( 0.000 0.000 0.011) 0.011 12.205 ( 0.000 -0.000 0.011) 0.011 12.329 ( 0.000 0.000 0.107) 0.107 12.338 ( 0.000 0.000 -0.102) 0.102 16.044 ( 0.000 0.000 0.014) 0.014 16.044 ( -0.000 -0.000 0.014) 0.014 16.065 ( -0.000 0.000 0.288) 0.288 16.089 ( -0.000 0.000 -0.297) 0.297 16.367 ( 0.000 0.000 0.075) 0.075 16.367 ( 0.000 0.000 0.075) 0.075 16.475 ( 0.000 0.000 0.363) 0.363 16.507 ( 0.000 0.000 -0.401) 0.401 17.255 ( -0.000 0.000 -0.093) 0.093 17.255 ( 0.000 0.000 -0.093) 0.093 17.578 ( 0.000 0.000 4.035) 4.035 17.919 ( 0.000 0.000 -4.122) 4.122 ======================= Grid point 50 (12/30) ======================= q-point: ( 0.17 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.412 ( 7.363 0.000 7.330) 10.389 0.447 ( 9.772 0.000 -1.309) 9.859 0.595 ( 10.167 0.000 10.360) 14.515 1.047 ( 30.049 0.000 -3.350) 30.235 1.067 ( 34.300 0.000 -2.048) 34.361 1.181 ( -3.814 0.000 2.063) 4.337 1.227 ( -3.008 0.000 2.903) 4.181 1.258 ( -11.708 0.000 2.366) 11.945 1.297 ( 2.554 0.000 0.148) 2.558 1.429 ( -11.483 0.000 -3.445) 11.988 1.709 ( 2.415 0.000 3.146) 3.966 1.772 ( -1.082 0.000 0.982) 1.461 1.860 ( 7.807 0.000 -0.085) 7.808 1.926 ( 2.258 0.000 0.620) 2.342 1.982 ( 16.722 0.000 -0.047) 16.722 2.077 ( 10.487 0.000 1.463) 10.588 2.180 ( -2.457 0.000 1.055) 2.674 2.262 ( 6.015 0.000 -6.633) 8.954 2.332 ( 1.550 0.000 -1.858) 2.419 2.531 ( 2.674 0.000 -2.354) 3.563 2.537 ( 4.960 0.000 1.403) 5.155 2.649 ( 1.725 0.000 4.098) 4.446 2.675 ( 4.229 0.000 4.576) 6.232 2.840 ( -11.570 0.000 1.503) 11.667 3.051 ( 5.236 0.000 -2.971) 6.020 3.095 ( 0.488 0.000 -6.426) 6.444 3.129 ( 0.615 0.000 -2.251) 2.333 3.458 ( -1.802 0.000 5.616) 5.898 3.526 ( -6.384 0.000 -9.198) 11.196 3.572 ( -2.335 0.000 -1.892) 3.006 3.838 ( -7.798 0.000 0.255) 7.802 3.855 ( -6.308 0.000 -0.202) 6.311 4.033 ( -9.495 0.000 8.121) 12.494 4.089 ( -26.912 0.000 -0.089) 26.913 4.089 ( -26.142 0.000 0.135) 26.142 4.187 ( -1.785 0.000 -0.162) 1.793 4.230 ( 4.068 0.000 1.298) 4.270 4.375 ( -5.521 0.000 1.443) 5.706 4.547 ( -0.219 0.000 3.526) 3.533 4.794 ( -2.495 0.000 -2.550) 3.567 5.961 ( 4.862 0.000 0.563) 4.895 6.004 ( 4.264 0.000 -0.452) 4.288 6.013 ( 5.067 0.000 0.029) 5.067 6.014 ( 4.520 0.000 0.056) 4.521 6.106 ( 21.842 0.000 0.566) 21.849 6.151 ( 22.400 0.000 -0.499) 22.405 6.736 ( -2.255 0.000 0.999) 2.467 6.748 ( -2.093 0.000 -0.037) 2.093 6.750 ( -1.908 0.000 0.158) 1.915 6.813 ( -3.613 0.000 -0.180) 3.617 7.649 ( -6.988 0.000 0.497) 7.006 7.813 ( -5.099 0.000 -7.081) 8.726 8.572 ( 0.500 0.000 0.162) 0.526 8.574 ( 0.277 0.000 0.405) 0.490 8.985 ( -1.611 0.000 -0.077) 1.612 8.986 ( -0.494 0.000 -0.233) 0.546 9.380 ( 1.085 0.000 0.259) 1.116 9.463 ( 2.951 0.000 -3.566) 4.629 9.596 ( -0.156 0.000 0.077) 0.174 9.599 ( -0.119 0.000 -0.028) 0.122 9.728 ( 1.176 0.000 -0.065) 1.178 9.743 ( 2.532 0.000 -1.122) 2.770 9.790 ( 3.261 0.000 0.035) 3.262 9.809 ( 2.966 0.000 -1.483) 3.316 9.934 ( 1.233 0.000 -0.044) 1.234 9.939 ( 1.378 0.000 -0.643) 1.521 10.226 ( -0.479 0.000 0.346) 0.591 10.265 ( -1.585 0.000 -0.501) 1.662 12.212 ( 0.750 0.000 0.030) 0.750 12.214 ( 0.920 0.000 -0.009) 0.920 12.319 ( -0.941 0.000 0.112) 0.948 12.329 ( -0.892 0.000 -0.113) 0.899 16.033 ( -0.803 0.000 0.149) 0.816 16.055 ( -0.635 0.000 -0.758) 0.989 16.074 ( 0.646 0.000 0.125) 0.658 16.093 ( 0.550 0.000 -0.643) 0.846 16.366 ( -0.092 0.000 0.147) 0.174 16.366 ( -0.327 0.000 0.444) 0.551 16.426 ( -1.578 0.000 2.343) 2.825 16.469 ( -0.559 0.000 0.073) 0.564 17.304 ( 4.534 0.000 1.111) 4.668 17.570 ( -0.826 0.000 3.874) 3.961 17.650 ( 15.548 0.000 -15.909) 22.245 17.913 ( -0.647 0.000 -4.182) 4.231 ======================= Grid point 51 (13/30) ======================= q-point: ( 0.33 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.566 ( 9.384 0.000 6.634) 11.492 0.583 ( 6.265 0.000 -2.614) 6.789 0.794 ( 10.331 0.000 1.407) 10.427 0.975 ( -12.237 0.000 1.565) 12.337 1.039 ( -9.779 0.000 5.075) 11.017 1.173 ( -8.959 0.000 -5.834) 10.691 1.237 ( 0.183 0.000 3.307) 3.312 1.285 ( -2.208 0.000 -0.271) 2.224 1.764 ( 14.468 0.000 1.221) 14.520 1.771 ( 6.945 0.000 3.673) 7.857 1.826 ( 32.811 0.000 0.605) 32.817 1.835 ( 24.994 0.000 1.453) 25.037 1.965 ( 5.503 0.000 2.792) 6.171 2.031 ( 8.967 0.000 -0.754) 8.999 2.099 ( -4.785 0.000 4.593) 6.633 2.233 ( 7.029 0.000 -2.178) 7.359 2.270 ( 9.413 0.000 3.006) 9.881 2.390 ( 4.535 0.000 -4.408) 6.325 2.415 ( 5.236 0.000 -6.003) 7.966 2.567 ( 4.790 0.000 -4.482) 6.560 2.630 ( -10.055 0.000 0.738) 10.082 2.636 ( 5.254 0.000 -1.554) 5.479 2.709 ( 4.601 0.000 5.220) 6.958 2.767 ( 4.411 0.000 2.012) 4.848 3.098 ( -1.509 0.000 -4.807) 5.038 3.130 ( 0.691 0.000 -2.256) 2.360 3.144 ( 0.100 0.000 -2.822) 2.824 3.330 ( -20.329 0.000 -6.042) 21.208 3.402 ( -12.931 0.000 4.778) 13.786 3.500 ( -19.403 0.000 -1.548) 19.465 3.527 ( -17.754 0.000 0.380) 17.758 3.576 ( -1.292 0.000 -1.331) 1.855 3.668 ( -7.565 0.000 0.398) 7.575 3.712 ( -6.854 0.000 -0.296) 6.860 3.837 ( -10.525 0.000 6.760) 12.509 4.031 ( -12.152 0.000 -0.881) 12.184 4.312 ( 3.970 0.000 1.648) 4.298 4.372 ( 1.834 0.000 0.867) 2.028 4.557 ( 1.883 0.000 2.065) 2.795 4.725 ( -4.485 0.000 -1.836) 4.847 6.071 ( 5.645 0.000 0.283) 5.652 6.098 ( 4.556 0.000 -0.406) 4.574 6.112 ( 4.842 0.000 0.344) 4.854 6.121 ( 5.018 0.000 0.050) 5.019 6.578 ( 24.991 0.000 0.555) 24.997 6.634 ( 24.515 0.000 -0.781) 24.528 6.689 ( -1.899 0.000 0.498) 1.963 6.697 ( -2.644 0.000 0.021) 2.644 6.704 ( -1.352 0.000 0.145) 1.360 6.740 ( -3.716 0.000 -0.406) 3.738 7.429 ( -15.609 0.000 0.868) 15.634 7.558 ( -18.686 0.000 -2.690) 18.878 8.577 ( 0.157 0.000 0.515) 0.538 8.580 ( 0.215 0.000 0.290) 0.361 8.959 ( -0.771 0.000 -0.011) 0.771 8.972 ( -0.840 0.000 -0.387) 0.925 9.413 ( 2.124 0.000 0.493) 2.180 9.478 ( -0.592 0.000 -1.124) 1.270 9.595 ( 0.007 0.000 0.023) 0.024 9.597 ( -0.097 0.000 -0.019) 0.099 9.760 ( 1.701 0.000 -0.220) 1.715 9.783 ( 0.989 0.000 -1.270) 1.610 9.847 ( 2.392 0.000 0.053) 2.393 9.852 ( 1.943 0.000 -0.116) 1.947 9.964 ( 1.475 0.000 -0.078) 1.477 9.965 ( 1.221 0.000 -0.279) 1.252 10.214 ( -0.649 0.000 -0.097) 0.656 10.230 ( -1.765 0.000 -0.346) 1.799 12.233 ( 1.343 0.000 0.068) 1.345 12.239 ( 1.549 0.000 -0.060) 1.551 12.295 ( -1.543 0.000 0.116) 1.548 12.305 ( -1.546 0.000 -0.123) 1.551 16.020 ( -0.436 0.000 0.138) 0.457 16.034 ( -1.107 0.000 -0.227) 1.130 16.085 ( 0.492 0.000 -0.020) 0.493 16.098 ( -0.053 0.000 -0.494) 0.497 16.359 ( -0.180 0.000 0.783) 0.804 16.363 ( -0.184 0.000 0.332) 0.379 16.427 ( 0.771 0.000 0.383) 0.861 16.456 ( -0.654 0.000 -0.237) 0.696 17.404 ( 5.171 0.000 2.859) 5.909 17.543 ( -1.983 0.000 3.846) 4.327 17.815 ( 4.290 0.000 -8.615) 9.623 17.896 ( -1.098 0.000 -4.473) 4.605 ======================= Grid point 52 (14/30) ======================= q-point: (-0.50 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.699 ( -2.545 0.000 -0.905) 2.701 0.699 ( 2.545 0.000 -0.905) 2.701 0.847 ( -5.556 0.000 6.075) 8.232 0.847 ( 5.556 0.000 6.075) 8.232 0.992 ( -9.733 0.000 -3.753) 10.432 0.992 ( 9.733 0.000 -3.753) 10.432 1.251 ( -1.367 0.000 2.458) 2.812 1.251 ( 1.367 0.000 2.458) 2.812 1.818 ( -1.197 0.000 4.950) 5.093 1.818 ( 1.197 0.000 4.950) 5.093 2.002 ( -4.945 0.000 3.356) 5.976 2.002 ( 4.945 0.000 3.356) 5.976 2.179 ( -4.809 0.000 -0.507) 4.835 2.179 ( 4.809 0.000 -0.507) 4.835 2.348 ( -7.778 0.000 -5.714) 9.651 2.348 ( 7.778 0.000 -5.714) 9.651 2.438 ( -7.980 0.000 0.597) 8.002 2.438 ( 7.980 0.000 0.597) 8.002 2.635 ( -6.897 0.000 0.159) 6.898 2.635 ( 6.897 0.000 0.159) 6.898 2.690 ( -4.936 0.000 -2.243) 5.422 2.690 ( 4.936 0.000 -2.243) 5.422 2.721 ( -1.007 0.000 0.052) 1.009 2.721 ( 1.007 0.000 0.052) 1.009 2.823 ( -3.609 0.000 -0.087) 3.610 2.823 ( 3.609 0.000 -0.087) 3.610 3.095 ( -2.066 0.000 -0.207) 2.077 3.095 ( 2.066 0.000 -0.207) 2.077 3.298 ( -5.919 0.000 -6.185) 8.560 3.298 ( 5.919 0.000 -6.185) 8.560 3.505 ( -3.392 0.000 2.597) 4.272 3.505 ( 3.392 0.000 2.597) 4.272 3.667 ( -2.889 0.000 2.800) 4.023 3.667 ( 2.889 0.000 2.800) 4.023 3.787 ( -11.245 0.000 -0.663) 11.264 3.787 ( 11.245 0.000 -0.663) 11.264 4.372 ( -1.907 0.000 1.686) 2.546 4.372 ( 1.907 0.000 1.686) 2.546 4.629 ( -4.991 0.000 -0.438) 5.010 4.629 ( 4.991 0.000 -0.438) 5.010 6.142 ( -0.790 0.000 0.012) 0.790 6.142 ( 0.790 0.000 0.012) 0.790 6.170 ( -0.441 0.000 0.132) 0.460 6.170 ( 0.441 0.000 0.132) 0.460 6.666 ( -0.129 0.000 0.015) 0.129 6.666 ( 0.129 0.000 0.015) 0.129 6.680 ( -1.465 0.000 -0.087) 1.467 6.680 ( 1.465 0.000 -0.087) 1.467 7.033 ( -15.109 0.000 0.380) 15.114 7.033 ( 15.109 0.000 0.380) 15.114 7.152 ( -16.851 0.000 -0.769) 16.868 7.152 ( 16.851 0.000 -0.769) 16.868 8.581 ( -0.127 0.000 0.379) 0.400 8.581 ( 0.127 0.000 0.379) 0.400 8.958 ( -0.520 0.000 -0.199) 0.557 8.958 ( 0.520 0.000 -0.199) 0.557 9.453 ( -1.837 0.000 0.042) 1.838 9.453 ( 1.837 0.000 0.042) 1.838 9.596 ( -0.039 0.000 0.015) 0.042 9.596 ( 0.039 0.000 0.015) 0.042 9.784 ( -0.693 0.000 -0.573) 0.899 9.784 ( 0.693 0.000 -0.573) 0.899 9.873 ( -0.114 0.000 0.014) 0.115 9.873 ( 0.114 0.000 0.014) 0.115 9.979 ( -0.024 0.000 -0.064) 0.068 9.979 ( 0.024 0.000 -0.064) 0.068 10.208 ( -0.305 0.000 -0.257) 0.399 10.208 ( 0.305 0.000 -0.257) 0.399 12.263 ( -1.655 0.000 0.099) 1.658 12.263 ( 1.655 0.000 0.099) 1.658 12.272 ( -1.776 0.000 -0.106) 1.779 12.272 ( 1.776 0.000 -0.106) 1.779 16.019 ( -0.383 0.000 -0.000) 0.383 16.019 ( 0.383 0.000 -0.000) 0.383 16.094 ( -0.359 0.000 -0.214) 0.417 16.094 ( 0.359 0.000 -0.214) 0.417 16.359 ( -0.151 0.000 0.567) 0.587 16.359 ( 0.151 0.000 0.567) 0.587 16.443 ( -0.757 0.000 -0.166) 0.775 16.443 ( 0.757 0.000 -0.166) 0.775 17.490 ( -3.586 0.000 3.638) 5.108 17.490 ( 3.586 0.000 3.638) 5.108 17.869 ( -1.827 0.000 -5.484) 5.781 17.869 ( 1.827 0.000 -5.484) 5.781 ======================= Grid point 57 (15/30) ======================= q-point: ( 0.17 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.236 ( 4.427 4.427 3.633) 7.239 0.491 ( 4.509 4.509 11.589) 13.227 0.707 ( 7.655 7.655 3.077) 11.254 0.714 ( 0.092 0.092 -7.323) 7.324 1.132 ( -3.383 -3.383 1.940) 5.163 1.141 ( -8.462 -8.462 1.429) 12.052 1.267 ( -0.403 -0.403 -0.893) 1.059 1.286 ( 1.499 1.499 6.515) 6.852 1.404 ( -6.730 -6.730 -4.965) 10.735 1.697 ( 1.214 1.214 1.443) 2.243 1.720 ( 5.087 5.087 -0.417) 7.206 1.756 ( 3.053 3.053 2.003) 4.759 1.837 ( 29.935 29.935 0.382) 42.337 1.985 ( 1.770 1.770 6.431) 6.901 2.088 ( 0.075 0.075 0.102) 0.147 2.125 ( 6.041 6.041 -0.916) 8.592 2.167 ( 0.262 0.262 2.969) 2.992 2.350 ( 6.143 6.143 -6.260) 10.708 2.354 ( 6.697 6.697 -3.292) 10.027 2.515 ( 1.300 1.300 -1.652) 2.472 2.635 ( 3.700 3.700 1.954) 5.586 2.663 ( 1.167 1.167 -1.208) 2.045 2.696 ( 1.877 1.877 3.382) 4.299 2.779 ( -6.869 -6.869 3.125) 10.205 2.982 ( 0.228 0.228 -6.604) 6.612 3.153 ( 2.852 2.852 -5.061) 6.471 3.223 ( 5.796 5.796 -0.573) 8.216 3.409 ( -2.909 -2.909 3.840) 5.627 3.414 ( -25.669 -25.669 -2.350) 36.377 3.549 ( -11.189 -11.189 -7.154) 17.366 3.561 ( -1.730 -1.730 0.389) 2.477 3.701 ( -6.850 -6.850 0.615) 9.707 3.911 ( -0.954 -0.954 0.304) 1.382 3.957 ( -7.464 -7.464 8.169) 13.348 4.147 ( -2.108 -2.108 -0.086) 2.983 4.293 ( 3.988 3.988 0.121) 5.641 4.360 ( -0.973 -0.973 1.386) 1.953 4.403 ( 0.563 0.563 -0.143) 0.810 4.540 ( -0.349 -0.349 3.244) 3.281 4.770 ( -2.423 -2.423 -2.338) 4.149 5.868 ( -0.108 -0.108 -0.032) 0.156 5.940 ( 0.434 0.434 0.197) 0.645 5.960 ( 0.108 0.108 -0.157) 0.219 6.085 ( 4.664 4.664 0.010) 6.596 6.117 ( 5.128 5.128 0.335) 7.260 6.596 ( 24.464 24.464 -0.027) 34.597 6.701 ( -2.517 -2.517 0.031) 3.560 6.702 ( -2.576 -2.576 0.549) 3.684 6.771 ( 0.107 0.107 0.018) 0.153 6.808 ( -0.744 -0.744 -0.180) 1.067 7.577 ( -16.882 -16.882 -3.661) 24.154 7.718 ( 0.096 0.096 0.008) 0.136 8.568 ( 0.090 0.090 0.072) 0.146 8.583 ( 0.290 0.290 0.662) 0.779 8.964 ( -1.342 -1.342 -0.026) 1.898 8.972 ( -1.144 -1.144 -0.023) 1.617 9.381 ( 0.360 0.360 -0.015) 0.510 9.480 ( 0.023 0.023 -1.653) 1.654 9.595 ( -0.057 -0.057 0.026) 0.085 9.598 ( -0.094 -0.094 -0.033) 0.138 9.724 ( -0.049 -0.049 -0.008) 0.070 9.795 ( 2.295 2.295 -0.015) 3.246 9.796 ( 3.008 3.008 -2.369) 4.869 9.857 ( 2.449 2.449 -0.468) 3.495 9.943 ( 0.639 0.639 -0.592) 1.080 9.945 ( 0.954 0.954 -0.010) 1.349 10.206 ( -1.165 -1.165 -0.149) 1.654 10.273 ( 0.179 0.179 -0.237) 0.347 12.207 ( 0.098 0.098 0.010) 0.138 12.234 ( 1.381 1.381 0.007) 1.953 12.303 ( -1.344 -1.344 0.011) 1.900 12.331 ( -0.149 -0.149 -0.041) 0.215 16.010 ( -1.196 -1.196 0.055) 1.692 16.049 ( -1.356 -1.356 -0.035) 1.918 16.092 ( 1.008 1.008 -0.908) 1.690 16.097 ( 0.489 0.489 -0.033) 0.693 16.363 ( -0.281 -0.281 0.787) 0.882 16.366 ( -0.044 -0.044 0.119) 0.135 16.422 ( 0.043 0.043 1.364) 1.365 16.464 ( -0.405 -0.405 -0.036) 0.574 17.258 ( -0.125 -0.125 -0.124) 0.216 17.539 ( -2.955 -2.955 3.406) 5.391 17.816 ( 8.753 8.753 -10.710) 16.368 17.919 ( 0.554 0.554 -3.716) 3.798 ======================= Grid point 58 (16/30) ======================= q-point: ( 0.33 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.530 ( 11.818 -2.875 -3.271) 12.595 0.620 ( 8.214 4.020 7.426) 11.780 0.854 ( 7.414 4.622 0.402) 8.746 0.955 ( -8.522 -2.930 0.906) 9.057 1.011 ( 2.663 -9.215 1.013) 9.645 1.095 ( 19.214 -19.828 -1.312) 27.641 1.171 ( -7.435 -3.424 -3.831) 9.038 1.259 ( -0.424 0.464 3.586) 3.641 1.328 ( -0.035 1.192 4.507) 4.662 1.737 ( 2.780 -3.795 2.284) 5.230 1.769 ( 3.757 -2.372 4.533) 6.348 1.866 ( 6.346 -4.998 -0.439) 8.090 2.006 ( 2.265 -1.973 5.987) 6.699 2.033 ( -4.020 -5.501 4.094) 7.949 2.179 ( -0.539 -3.341 -0.616) 3.440 2.259 ( 7.496 0.913 0.037) 7.552 2.354 ( 5.355 6.592 -6.691) 10.812 2.494 ( 1.251 4.733 -3.581) 6.065 2.511 ( 6.634 -0.155 -4.605) 8.077 2.563 ( 4.294 5.030 0.574) 6.639 2.619 ( -15.584 -18.977 2.025) 24.639 2.641 ( 0.750 2.048 1.361) 2.570 2.721 ( -4.065 -6.580 0.449) 7.748 2.740 ( 5.886 5.308 -3.207) 8.550 2.823 ( -0.861 1.352 -0.881) 1.829 3.048 ( 5.127 1.362 -4.045) 6.671 3.188 ( 0.152 6.594 -0.199) 6.599 3.322 ( 1.048 6.159 -2.119) 6.597 3.375 ( -2.036 -0.831 -3.997) 4.562 3.482 ( -1.277 2.270 -0.268) 2.618 3.568 ( 6.771 2.818 -0.224) 7.338 3.639 ( 1.052 0.620 2.007) 2.349 3.770 ( -9.150 -2.111 4.821) 10.555 3.842 ( -6.563 4.560 1.308) 8.098 4.060 ( -8.179 2.072 -0.449) 8.449 4.104 ( -26.652 27.702 -0.387) 38.443 4.340 ( 1.585 2.321 1.337) 3.113 4.377 ( 1.709 0.467 0.857) 1.968 4.549 ( 1.806 -0.583 1.771) 2.595 4.704 ( -4.221 -2.080 -1.677) 4.996 5.993 ( 4.632 -4.054 0.079) 6.156 6.011 ( 4.680 -4.574 -0.099) 6.545 6.127 ( 19.940 -19.690 -0.508) 28.028 6.141 ( 0.498 -0.049 0.040) 0.502 6.178 ( 2.967 -2.728 0.697) 4.090 6.670 ( -0.172 0.088 0.026) 0.195 6.674 ( 0.398 0.338 0.112) 0.534 6.749 ( -2.103 2.188 0.091) 3.036 6.776 ( -2.585 2.103 -0.192) 3.338 7.040 ( 17.086 16.491 -0.224) 23.747 7.166 ( -20.167 -17.587 -0.688) 26.767 7.661 ( -7.520 4.914 -0.292) 8.988 8.573 ( 0.336 -0.145 0.195) 0.414 8.585 ( -0.125 0.105 0.562) 0.585 8.943 ( -0.599 -1.335 -0.022) 1.464 8.954 ( -0.743 -1.385 -0.141) 1.578 9.394 ( 1.029 -0.845 0.078) 1.334 9.460 ( -1.721 -1.975 -0.416) 2.652 9.595 ( 0.001 -0.055 0.021) 0.059 9.596 ( -0.084 -0.061 -0.005) 0.104 9.749 ( 2.473 -2.234 -0.059) 3.333 9.824 ( 0.231 2.631 -0.983) 2.818 9.839 ( 1.469 1.911 -0.177) 2.417 9.881 ( -0.135 0.684 -0.099) 0.704 9.962 ( 1.251 0.034 -0.233) 1.273 9.969 ( 1.162 0.267 -0.078) 1.195 10.201 ( 0.765 0.326 -0.408) 0.926 10.263 ( -1.210 1.667 -0.210) 2.070 12.217 ( 0.899 -0.642 0.009) 1.105 12.265 ( 1.653 1.592 -0.006) 2.295 12.272 ( -1.692 -1.441 0.002) 2.223 12.320 ( -0.952 0.733 -0.031) 1.202 15.994 ( -0.425 -1.770 0.032) 1.820 16.018 ( -1.529 -1.677 -0.053) 2.270 16.100 ( 0.285 1.035 -0.156) 1.085 16.107 ( 0.170 0.559 -0.345) 0.679 16.359 ( -0.060 -0.005 0.777) 0.779 16.364 ( -0.162 0.039 0.258) 0.307 16.431 ( 0.692 0.311 0.338) 0.831 16.455 ( -0.529 -0.135 -0.207) 0.584 17.303 ( 3.815 -6.334 0.591) 7.418 17.468 ( -4.148 -6.489 2.426) 8.074 17.914 ( 2.196 5.947 -5.021) 8.087 17.930 ( 0.442 2.705 -3.206) 4.218 ======================= Grid point 59 (17/30) ======================= q-point: (-0.50 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.712 ( -5.684 1.631 -2.118) 6.281 0.712 ( 5.684 1.631 -2.118) 6.281 0.862 ( -6.507 1.532 5.138) 8.431 0.862 ( 6.507 1.532 5.138) 8.431 1.000 ( -7.516 0.530 -3.304) 8.227 1.000 ( 7.516 0.530 -3.304) 8.227 1.267 ( -1.278 1.208 5.139) 5.432 1.267 ( 1.278 1.208 5.139) 5.432 1.759 ( -9.923 -13.144 0.877) 16.492 1.759 ( 9.923 -13.144 0.877) 16.492 1.881 ( -24.114 -22.268 2.636) 32.929 1.881 ( 24.114 -22.268 2.636) 32.929 1.966 ( -7.936 -9.954 2.099) 12.902 1.966 ( 7.936 -9.954 2.099) 12.902 2.111 ( -6.435 -6.204 2.665) 9.327 2.111 ( 6.435 -6.204 2.665) 9.327 2.405 ( -6.648 -2.654 -1.683) 7.354 2.405 ( 6.648 -2.654 -1.683) 7.354 2.478 ( -3.936 1.785 -5.795) 7.230 2.478 ( 3.936 1.785 -5.795) 7.230 2.650 ( -3.815 -3.295 -1.068) 5.153 2.650 ( 3.815 -3.295 -1.068) 5.153 2.727 ( -2.249 -3.984 -0.596) 4.614 2.727 ( 2.249 -3.984 -0.596) 4.614 3.141 ( -2.959 5.382 -2.617) 6.676 3.141 ( 2.959 5.382 -2.617) 6.676 3.263 ( -10.033 12.602 -2.106) 16.246 3.263 ( 10.033 12.602 -2.106) 16.246 3.473 ( -15.704 17.797 1.590) 23.789 3.473 ( 15.704 17.797 1.590) 23.789 3.587 ( -2.673 11.932 1.011) 12.270 3.587 ( 2.673 11.932 1.011) 12.270 3.709 ( -3.283 5.191 1.278) 6.274 3.709 ( 3.283 5.191 1.278) 6.274 3.846 ( -12.280 5.886 -0.303) 13.621 3.846 ( 12.280 5.886 -0.303) 13.621 4.377 ( -1.507 0.412 1.484) 2.155 4.377 ( 1.507 0.412 1.484) 2.155 4.615 ( -4.539 -1.281 -0.412) 4.734 4.615 ( 4.539 -1.281 -0.412) 4.734 6.091 ( -4.423 -4.518 -0.015) 6.323 6.091 ( 4.423 -4.518 -0.015) 6.323 6.114 ( -4.716 -5.035 0.067) 6.900 6.114 ( 4.716 -5.035 0.067) 6.900 6.637 ( -26.151 -24.148 -0.349) 35.597 6.637 ( 26.151 -24.148 -0.349) 35.597 6.696 ( -2.043 2.661 -0.147) 3.358 6.696 ( 2.043 2.661 -0.147) 3.358 6.721 ( -3.359 2.211 0.342) 4.036 6.721 ( 3.359 2.211 0.342) 4.036 7.427 ( -16.095 13.451 -0.113) 20.976 7.427 ( 16.095 13.451 -0.113) 20.976 8.580 ( -0.337 -0.090 0.344) 0.490 8.580 ( 0.337 -0.090 0.344) 0.490 8.942 ( -0.380 -1.290 -0.110) 1.350 8.942 ( 0.380 -1.290 -0.110) 1.350 9.423 ( -1.866 -2.230 -0.004) 2.908 9.423 ( 1.866 -2.230 -0.004) 2.908 9.595 ( -0.046 -0.063 0.025) 0.082 9.595 ( 0.046 -0.063 0.025) 0.082 9.801 ( -2.328 -0.835 -0.278) 2.489 9.801 ( 2.328 -0.835 -0.278) 2.489 9.863 ( -1.196 0.973 -0.124) 1.547 9.863 ( 1.196 0.973 -0.124) 1.547 9.979 ( -0.240 0.025 -0.071) 0.252 9.979 ( 0.240 0.025 -0.071) 0.252 10.230 ( -1.939 1.859 -0.309) 2.703 10.230 ( 1.939 1.859 -0.309) 2.703 12.241 ( -1.505 -1.196 0.006) 1.923 12.241 ( 1.505 -1.196 0.006) 1.923 12.296 ( -1.504 1.371 -0.022) 2.035 12.296 ( 1.504 1.371 -0.022) 2.035 15.996 ( -0.663 -1.894 -0.007) 2.007 15.996 ( 0.663 -1.894 -0.007) 2.007 16.105 ( -0.209 0.792 -0.184) 0.839 16.105 ( 0.209 0.792 -0.184) 0.839 16.360 ( -0.164 0.075 0.508) 0.539 16.360 ( 0.164 0.075 0.508) 0.539 16.444 ( -0.638 0.090 -0.096) 0.651 16.444 ( 0.638 0.090 -0.096) 0.651 17.385 ( -4.335 -8.122 1.550) 9.336 17.385 ( 4.335 -8.122 1.550) 9.336 17.933 ( -0.245 4.259 -3.180) 5.321 17.933 ( 0.245 4.259 -3.180) 5.321 ======================= Grid point 65 (18/30) ======================= q-point: ( 0.33 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.495 ( 7.806 7.806 -0.460) 11.049 0.732 ( 1.236 1.236 -8.130) 8.316 0.733 ( 7.250 7.250 5.664) 11.714 0.913 ( -3.440 -3.440 0.623) 4.904 0.936 ( 3.488 3.488 -0.548) 4.963 1.018 ( -2.147 -2.147 1.832) 3.547 1.097 ( -6.218 -6.218 -4.224) 9.756 1.249 ( -0.027 -0.027 5.672) 5.672 1.365 ( -0.591 -0.591 12.318) 12.346 1.670 ( -1.541 -1.541 0.594) 2.259 1.722 ( -4.505 -4.505 1.824) 6.627 1.798 ( -9.431 -9.431 -0.461) 13.345 1.931 ( -3.107 -3.107 2.259) 4.941 1.933 ( -23.700 -23.700 2.899) 33.642 1.984 ( -1.101 -1.101 4.935) 5.175 2.102 ( -4.826 -4.826 3.320) 7.590 2.294 ( 1.261 1.261 -2.086) 2.744 2.428 ( -5.524 -5.524 -6.263) 10.013 2.459 ( 0.612 0.612 -3.681) 3.782 2.519 ( 1.531 1.531 -4.433) 4.933 2.527 ( -4.166 -4.166 1.114) 5.996 2.672 ( -4.429 -4.429 -2.371) 6.697 2.693 ( 2.579 2.579 -0.125) 3.650 2.724 ( 1.542 1.542 -2.963) 3.679 3.140 ( 6.039 6.039 -3.456) 9.214 3.237 ( 8.561 8.561 -6.234) 13.618 3.311 ( 4.512 4.512 1.059) 6.468 3.388 ( 1.493 1.493 -0.100) 2.113 3.482 ( 18.370 18.370 1.867) 26.047 3.534 ( 2.420 2.420 1.367) 3.686 3.682 ( 4.962 4.962 1.938) 7.280 3.690 ( 5.535 5.535 2.573) 8.239 3.771 ( 8.487 8.487 -0.175) 12.003 3.897 ( -0.196 -0.196 0.515) 0.584 4.076 ( -1.335 -1.335 -0.072) 1.890 4.370 ( 0.572 0.572 0.888) 1.202 4.378 ( 0.128 0.128 0.170) 0.248 4.435 ( 0.913 0.913 0.283) 1.322 4.549 ( 0.931 0.931 0.954) 1.626 4.650 ( -3.230 -3.230 -1.123) 4.704 5.866 ( 0.035 0.035 -0.130) 0.139 5.952 ( 0.200 0.200 0.045) 0.287 5.963 ( 0.046 0.046 -0.141) 0.155 6.094 ( -4.459 -4.459 0.055) 6.307 6.116 ( -5.037 -5.037 0.239) 7.128 6.661 ( -26.440 -26.440 -0.668) 37.398 6.701 ( 2.596 2.596 0.039) 3.671 6.715 ( 2.925 2.925 0.011) 4.137 6.772 ( 0.031 0.031 0.117) 0.125 6.801 ( -0.473 -0.473 0.163) 0.688 7.400 ( 14.858 14.858 0.013) 21.012 7.708 ( -0.580 -0.580 0.023) 0.821 8.573 ( 0.150 0.150 0.161) 0.266 8.583 ( -0.221 -0.221 0.452) 0.550 8.923 ( -0.586 -0.586 -0.002) 0.829 8.931 ( -0.850 -0.850 -0.036) 1.203 9.388 ( -0.021 -0.021 -0.040) 0.050 9.417 ( -1.986 -1.986 -0.108) 2.811 9.594 ( -0.034 -0.034 0.039) 0.062 9.595 ( -0.081 -0.081 0.024) 0.116 9.716 ( -0.308 -0.308 -0.021) 0.436 9.811 ( -3.121 -3.121 -0.182) 4.417 9.885 ( 1.925 1.925 -0.023) 2.723 9.902 ( 1.007 1.007 -0.334) 1.463 9.970 ( 0.765 0.765 -0.190) 1.099 9.978 ( 0.588 0.588 -0.053) 0.833 10.227 ( 1.978 1.978 -0.484) 2.839 10.280 ( -0.023 -0.023 -0.253) 0.256 12.211 ( 0.117 0.117 0.002) 0.165 12.244 ( -1.390 -1.390 -0.012) 1.965 12.295 ( 1.458 1.458 -0.010) 2.062 12.327 ( -0.044 -0.044 -0.026) 0.068 15.966 ( -0.955 -0.955 0.017) 1.351 15.983 ( -1.676 -1.676 -0.030) 2.370 16.112 ( 0.263 0.263 -0.050) 0.375 16.115 ( 0.235 0.235 -0.285) 0.438 16.360 ( 0.082 0.082 0.620) 0.631 16.364 ( -0.056 -0.056 0.236) 0.249 16.438 ( 0.429 0.429 0.210) 0.642 16.451 ( -0.235 -0.235 -0.122) 0.354 17.228 ( -1.287 -1.287 -0.198) 1.831 17.338 ( -6.147 -6.147 0.944) 8.744 17.967 ( 1.460 1.460 -1.650) 2.643 17.987 ( 1.294 1.294 -2.360) 2.987 ======================= Grid point 66 (19/30) ======================= q-point: (-0.50 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.770 ( -8.365 3.913 -3.217) 9.779 0.770 ( 8.365 3.913 -3.217) 9.779 0.894 ( -4.999 0.549 1.929) 5.387 0.894 ( 4.999 0.549 1.929) 5.387 0.996 ( -3.063 -1.817 -2.316) 4.248 0.996 ( 3.063 -1.817 -2.316) 4.248 1.106 ( -28.359 -28.515 -0.565) 40.220 1.106 ( 28.359 -28.515 -0.565) 40.220 1.312 ( -0.980 -2.865 10.307) 10.743 1.312 ( 0.980 -2.865 10.307) 10.743 1.712 ( -2.788 -5.383 3.294) 6.899 1.712 ( 2.788 -5.383 3.294) 6.899 1.891 ( -1.970 -1.542 -0.292) 2.519 1.891 ( 1.970 -1.542 -0.292) 2.519 2.004 ( -4.013 -4.134 5.578) 8.019 2.004 ( 4.013 -4.134 5.578) 8.019 2.332 ( -3.360 -4.950 -5.283) 7.981 2.332 ( 3.360 -4.950 -5.283) 7.981 2.473 ( -1.541 -0.769 -0.043) 1.723 2.473 ( 1.541 -0.769 -0.043) 1.723 2.581 ( -4.168 -2.691 -3.564) 6.109 2.581 ( 4.168 -2.691 -3.564) 6.109 2.733 ( -1.048 2.724 -2.654) 3.945 2.733 ( 1.048 2.724 -2.654) 3.945 3.236 ( -3.469 3.701 -5.139) 7.220 3.236 ( 3.469 3.701 -5.139) 7.220 3.384 ( -2.345 3.668 -0.309) 4.364 3.384 ( 2.345 3.668 -0.309) 4.364 3.569 ( -1.820 0.319 5.756) 6.045 3.569 ( 1.820 0.319 5.756) 6.045 3.812 ( -6.494 6.248 0.228) 9.014 3.812 ( 6.494 6.248 0.228) 9.014 3.977 ( -8.329 6.494 0.038) 10.562 3.977 ( 8.329 6.494 0.038) 10.562 4.124 ( -26.050 26.851 -0.980) 37.424 4.124 ( 26.050 26.851 -0.980) 37.424 4.384 ( -1.061 0.376 1.166) 1.620 4.384 ( 1.061 0.376 1.166) 1.620 4.588 ( -2.895 -1.227 -0.227) 3.153 4.588 ( 2.895 -1.227 -0.227) 3.153 5.999 ( -3.967 -4.165 -0.020) 5.752 5.999 ( 3.967 -4.165 -0.020) 5.752 6.012 ( -3.833 -4.678 -0.122) 6.049 6.012 ( 3.833 -4.678 -0.122) 6.049 6.148 ( -23.725 -23.497 0.008) 33.392 6.148 ( 23.725 -23.497 0.008) 33.392 6.749 ( -1.850 2.225 -0.026) 2.894 6.749 ( 1.850 2.225 -0.026) 2.894 6.776 ( -2.206 2.330 0.152) 3.212 6.776 ( 2.206 2.330 0.152) 3.212 7.625 ( -8.070 6.887 0.005) 10.609 7.625 ( 8.070 6.887 0.005) 10.609 8.578 ( -0.291 -0.093 0.266) 0.405 8.578 ( 0.291 -0.093 0.266) 0.405 8.920 ( -0.267 -0.761 -0.019) 0.807 8.920 ( 0.267 -0.761 -0.019) 0.807 9.392 ( -0.603 -0.816 -0.046) 1.016 9.392 ( 0.603 -0.816 -0.046) 1.016 9.594 ( -0.038 -0.071 0.044) 0.091 9.594 ( 0.038 -0.071 0.044) 0.091 9.745 ( -2.977 -3.293 -0.041) 4.439 9.745 ( 2.977 -3.293 -0.041) 4.439 9.906 ( -0.420 1.959 -0.102) 2.006 9.906 ( 0.420 1.959 -0.102) 2.006 9.983 ( -0.261 0.376 -0.094) 0.467 9.983 ( 0.261 0.376 -0.094) 0.467 10.263 ( -1.530 1.297 -0.354) 2.037 10.263 ( 1.530 1.297 -0.354) 2.037 12.221 ( -0.893 -0.727 -0.006) 1.152 12.221 ( 0.893 -0.727 -0.006) 1.152 12.318 ( -0.877 0.853 -0.018) 1.224 12.318 ( 0.877 0.853 -0.018) 1.224 15.961 ( -0.480 -1.468 -0.005) 1.544 15.961 ( 0.480 -1.468 -0.005) 1.544 16.116 ( -0.105 0.251 -0.126) 0.299 16.116 ( 0.105 0.251 -0.126) 0.299 16.362 ( -0.124 0.064 0.380) 0.404 16.362 ( 0.124 0.064 0.380) 0.404 16.446 ( -0.348 0.090 0.034) 0.361 16.446 ( 0.348 0.090 0.034) 0.361 17.247 ( -3.007 -5.274 0.122) 6.073 17.247 ( 3.007 -5.274 0.122) 6.073 17.988 ( -0.737 1.364 -1.353) 2.058 17.988 ( 0.737 1.364 -1.353) 2.058 ======================= Grid point 76 (20/30) ======================= q-point: (-0.50 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.668 ( 0.000 0.000 -2.694) 2.694 0.668 ( 0.000 0.000 -2.694) 2.694 0.839 ( -0.000 -0.000 -3.528) 3.528 0.839 ( 0.000 0.000 -3.528) 3.528 0.947 ( -0.000 -0.000 -3.081) 3.081 0.947 ( 0.000 0.000 -3.081) 3.081 0.976 ( 0.000 0.000 2.377) 2.377 0.976 ( 0.000 0.000 2.377) 2.377 1.290 ( 0.000 0.000 14.165) 14.165 1.290 ( 0.000 0.000 14.165) 14.165 1.657 ( 0.000 0.000 1.141) 1.141 1.657 ( 0.000 0.000 1.141) 1.141 1.876 ( 0.000 0.000 0.906) 0.906 1.876 ( 0.000 0.000 0.906) 0.906 1.967 ( 0.000 0.000 5.840) 5.840 1.967 ( 0.000 0.000 5.840) 5.840 2.270 ( 0.000 0.000 -6.650) 6.650 2.270 ( 0.000 0.000 -6.650) 6.650 2.467 ( 0.000 0.000 2.082) 2.082 2.467 ( 0.000 0.000 2.082) 2.082 2.557 ( 0.000 0.000 -4.489) 4.489 2.557 ( 0.000 0.000 -4.489) 4.489 2.765 ( 0.000 0.000 -3.532) 3.532 2.765 ( 0.000 0.000 -3.532) 3.532 3.271 ( 0.000 0.000 -6.493) 6.493 3.271 ( 0.000 0.000 -6.493) 6.493 3.425 ( -0.000 -0.000 0.945) 0.945 3.425 ( 0.000 0.000 0.945) 0.945 3.565 ( 0.000 0.000 5.984) 5.984 3.565 ( 0.000 0.000 5.984) 5.984 3.880 ( 0.000 0.000 0.128) 0.128 3.880 ( 0.000 0.000 0.128) 0.128 4.048 ( 0.000 0.000 0.073) 0.073 4.048 ( 0.000 0.000 0.073) 0.073 4.366 ( 0.000 0.000 -0.512) 0.512 4.366 ( 0.000 0.000 -0.512) 0.512 4.453 ( 0.000 0.000 0.483) 0.483 4.453 ( 0.000 0.000 0.483) 0.483 4.576 ( 0.000 0.000 -0.078) 0.078 4.576 ( 0.000 0.000 -0.078) 0.078 5.870 ( 0.000 0.000 0.088) 0.088 5.870 ( 0.000 0.000 0.088) 0.088 5.955 ( 0.000 0.000 0.019) 0.019 5.955 ( 0.000 0.000 0.019) 0.019 5.964 ( 0.000 0.000 -0.120) 0.120 5.964 ( 0.000 0.000 -0.120) 0.120 6.772 ( 0.000 0.000 0.067) 0.067 6.772 ( 0.000 0.000 0.067) 0.067 6.799 ( 0.000 0.000 0.092) 0.092 6.799 ( 0.000 0.000 0.092) 0.092 7.692 ( 0.000 0.000 0.006) 0.006 7.692 ( 0.000 0.000 0.006) 0.006 8.577 ( 0.000 0.000 0.226) 0.226 8.577 ( 0.000 0.000 0.226) 0.226 8.913 ( 0.000 0.000 0.001) 0.001 8.913 ( 0.000 0.000 0.001) 0.001 9.386 ( 0.000 0.000 -0.055) 0.055 9.386 ( 0.000 0.000 -0.055) 0.055 9.593 ( 0.000 0.000 0.048) 0.048 9.593 ( 0.000 0.000 0.048) 0.048 9.708 ( 0.000 0.000 -0.013) 0.013 9.708 ( 0.000 0.000 -0.013) 0.013 9.925 ( 0.000 0.000 -0.021) 0.021 9.925 ( 0.000 0.000 -0.021) 0.021 9.989 ( 0.000 0.000 -0.100) 0.100 9.989 ( 0.000 0.000 -0.100) 0.100 10.276 ( 0.000 0.000 -0.356) 0.356 10.276 ( 0.000 0.000 -0.356) 0.356 12.214 ( 0.000 0.000 -0.007) 0.007 12.214 ( 0.000 0.000 -0.007) 0.007 12.327 ( 0.000 0.000 -0.017) 0.017 12.327 ( 0.000 0.000 -0.017) 0.017 15.946 ( 0.000 0.000 -0.003) 0.003 15.946 ( 0.000 0.000 -0.003) 0.003 16.117 ( 0.000 0.000 -0.092) 0.092 16.117 ( 0.000 0.000 -0.092) 0.092 16.362 ( 0.000 0.000 0.310) 0.310 16.362 ( 0.000 0.000 0.310) 0.310 16.447 ( 0.000 0.000 0.094) 0.094 16.447 ( 0.000 0.000 0.094) 0.094 17.194 ( 0.000 0.000 -0.242) 0.242 17.194 ( 0.000 0.000 -0.242) 0.242 17.998 ( 0.000 0.000 -0.806) 0.806 17.998 ( 0.000 0.000 -0.806) 0.806 ======================= Grid point 98 (21/30) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.329 ( -0.000 0.000 7.720) 7.720 0.329 ( 0.000 0.000 7.720) 7.720 0.568 ( 0.000 0.000 -7.352) 7.352 0.568 ( 0.000 0.000 -7.352) 7.352 0.880 ( -0.000 -0.000 17.988) 17.988 1.150 ( 0.000 0.000 -10.176) 10.176 1.299 ( -0.000 -0.000 2.534) 2.534 1.299 ( 0.000 0.000 2.534) 2.534 1.529 ( 0.000 0.000 1.733) 1.733 1.567 ( 0.000 0.000 -2.233) 2.233 1.739 ( 0.000 0.000 2.608) 2.608 1.753 ( 0.000 0.000 3.782) 3.782 1.753 ( -0.000 -0.000 3.782) 3.782 1.803 ( 0.000 0.000 -3.798) 3.798 1.844 ( 0.000 0.000 -4.883) 4.883 1.844 ( -0.000 0.000 -4.883) 4.883 2.121 ( 0.000 0.000 -0.925) 0.925 2.121 ( 0.000 0.000 -0.925) 0.925 2.465 ( 0.000 0.000 -0.325) 0.325 2.465 ( 0.000 0.000 -0.325) 0.325 2.576 ( 0.000 0.000 12.900) 12.900 2.751 ( -0.000 0.000 6.225) 6.225 2.751 ( 0.000 0.000 6.225) 6.225 2.842 ( 0.000 0.000 -14.427) 14.427 2.911 ( 0.000 0.000 -4.852) 4.852 2.911 ( -0.000 -0.000 -4.852) 4.852 3.226 ( -0.000 -0.000 6.379) 6.379 3.383 ( -0.000 -0.000 -9.877) 9.877 3.561 ( -0.000 -0.000 2.708) 2.708 3.594 ( 0.000 0.000 -1.013) 1.013 3.920 ( 0.000 0.000 0.073) 0.073 3.920 ( -0.000 0.000 0.073) 0.073 4.180 ( 0.000 0.000 0.035) 0.035 4.180 ( -0.000 -0.000 0.035) 0.035 4.306 ( 0.000 0.000 8.242) 8.242 4.391 ( 0.000 0.000 -0.009) 0.009 4.391 ( -0.000 -0.000 -0.009) 0.009 4.439 ( 0.000 0.000 -5.658) 5.658 4.643 ( 0.000 0.000 5.445) 5.445 4.744 ( 0.000 0.000 -4.846) 4.846 5.867 ( 0.000 0.000 0.799) 0.799 5.882 ( 0.000 0.000 -0.726) 0.726 5.929 ( 0.000 0.000 1.133) 1.133 5.950 ( 0.000 0.000 -1.010) 1.010 5.957 ( 0.000 0.000 -0.036) 0.036 5.957 ( -0.000 -0.000 -0.036) 0.036 6.768 ( -0.000 0.000 0.008) 0.008 6.768 ( 0.000 0.000 0.008) 0.008 6.798 ( -0.000 0.000 2.279) 2.279 6.842 ( -0.000 0.000 -2.208) 2.208 7.713 ( 0.000 0.000 0.004) 0.004 7.713 ( 0.000 0.000 0.004) 0.004 8.567 ( 0.000 0.000 0.025) 0.025 8.567 ( 0.000 0.000 0.025) 0.025 8.996 ( 0.000 0.000 0.207) 0.207 9.000 ( 0.000 0.000 -0.233) 0.233 9.371 ( 0.000 0.000 -0.003) 0.003 9.371 ( 0.000 0.000 -0.003) 0.003 9.600 ( 0.000 -0.000 0.008) 0.008 9.600 ( 0.000 0.000 -0.020) 0.020 9.724 ( -0.000 0.000 0.038) 0.038 9.724 ( -0.000 0.000 -0.023) 0.023 9.743 ( 0.000 0.000 -0.002) 0.002 9.743 ( 0.000 0.000 -0.002) 0.002 9.922 ( 0.000 0.000 -0.003) 0.003 9.922 ( -0.000 0.000 -0.003) 0.003 10.247 ( 0.000 0.000 0.991) 0.991 10.267 ( 0.000 0.000 -0.960) 0.960 12.205 ( 0.000 0.000 0.007) 0.007 12.205 ( 0.000 0.000 0.007) 0.007 12.332 ( 0.000 0.000 0.174) 0.174 12.335 ( -0.000 0.000 -0.171) 0.171 16.044 ( 0.000 0.000 0.008) 0.008 16.044 ( 0.000 -0.000 0.008) 0.008 16.072 ( -0.000 0.000 0.470) 0.470 16.082 ( -0.000 -0.000 -0.476) 0.476 16.368 ( 0.000 0.000 0.046) 0.046 16.368 ( 0.000 -0.000 0.046) 0.046 16.484 ( 0.000 0.000 0.601) 0.601 16.496 ( 0.000 0.000 -0.624) 0.624 17.253 ( 0.000 0.000 -0.058) 0.058 17.253 ( 0.000 0.000 -0.058) 0.058 17.683 ( 0.000 0.000 6.568) 6.568 17.813 ( 0.000 0.000 -6.622) 6.622 ======================= Grid point 99 (22/30) ======================= q-point: ( 0.17 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.426 ( 5.413 0.000 -0.497) 5.435 0.432 ( 6.173 0.000 -0.856) 6.232 0.869 ( 5.651 0.000 12.176) 13.423 0.987 ( 29.302 0.000 -2.985) 29.453 1.052 ( 33.293 0.000 1.728) 33.338 1.151 ( 3.214 0.000 -5.383) 6.270 1.275 ( -7.843 0.000 2.552) 8.248 1.310 ( 2.386 0.000 0.034) 2.386 1.318 ( -7.486 0.000 2.858) 8.013 1.362 ( -14.010 0.000 -2.865) 14.299 1.773 ( 4.717 0.000 3.429) 5.831 1.808 ( 3.053 0.000 2.857) 4.181 1.835 ( 6.729 0.000 -2.084) 7.044 1.895 ( 4.600 0.000 -4.467) 6.412 1.997 ( 13.403 0.000 2.808) 13.694 2.074 ( 14.174 0.000 -3.922) 14.707 2.161 ( 4.672 0.000 1.108) 4.801 2.191 ( 7.956 0.000 -1.537) 8.103 2.395 ( -5.744 0.000 4.246) 7.143 2.456 ( -1.833 0.000 -3.551) 3.996 2.584 ( 0.364 0.000 5.913) 5.924 2.734 ( -2.976 0.000 -2.565) 3.928 2.769 ( 1.467 0.000 4.001) 4.262 2.791 ( -2.600 0.000 -2.122) 3.356 2.954 ( 3.127 0.000 -3.115) 4.414 2.978 ( 5.703 0.000 -4.073) 7.008 3.188 ( -2.178 0.000 5.384) 5.808 3.331 ( -4.729 0.000 -9.368) 10.494 3.533 ( -1.962 0.000 2.482) 3.164 3.561 ( -2.281 0.000 -0.704) 2.387 3.844 ( -7.361 0.000 0.361) 7.370 3.850 ( -6.769 0.000 -0.262) 6.774 4.087 ( -27.045 0.000 0.039) 27.045 4.087 ( -27.054 0.000 -0.047) 27.054 4.149 ( -6.959 0.000 3.138) 7.634 4.180 ( -3.090 0.000 -0.719) 3.173 4.283 ( 1.513 0.000 4.290) 4.549 4.360 ( -3.765 0.000 -2.904) 4.755 4.632 ( -1.021 0.000 5.024) 5.127 4.725 ( -1.867 0.000 -4.469) 4.843 5.975 ( 4.508 0.000 0.849) 4.587 5.991 ( 4.254 0.000 -0.820) 4.332 6.014 ( 5.151 0.000 0.056) 5.152 6.014 ( 5.004 0.000 -0.003) 5.004 6.120 ( 21.912 0.000 0.904) 21.931 6.138 ( 22.151 0.000 -0.853) 22.167 6.747 ( -2.125 0.000 0.088) 2.127 6.747 ( -2.071 0.000 -0.014) 2.071 6.768 ( -2.706 0.000 1.634) 3.161 6.798 ( -3.544 0.000 -1.330) 3.785 7.666 ( -5.933 0.000 1.416) 6.100 7.710 ( -4.167 0.000 -3.550) 5.475 8.576 ( 0.689 0.000 0.179) 0.712 8.578 ( 0.695 0.000 0.013) 0.695 8.983 ( -1.005 0.000 -0.045) 1.006 8.983 ( -1.402 0.000 -0.074) 1.404 9.389 ( 1.751 0.000 0.715) 1.891 9.411 ( 2.972 0.000 -1.789) 3.469 9.598 ( -0.165 0.000 0.056) 0.174 9.599 ( -0.136 0.000 -0.047) 0.144 9.727 ( 1.117 0.000 -0.025) 1.117 9.729 ( 1.446 0.000 -0.336) 1.485 9.791 ( 3.321 0.000 0.103) 3.322 9.794 ( 3.374 0.000 -0.319) 3.389 9.933 ( 1.164 0.000 -0.059) 1.166 9.933 ( 1.164 0.000 -0.056) 1.166 10.237 ( -0.987 0.000 0.765) 1.248 10.252 ( -1.366 0.000 -0.801) 1.583 12.213 ( 0.803 0.000 0.038) 0.804 12.214 ( 0.868 0.000 -0.025) 0.868 12.322 ( -0.930 0.000 0.183) 0.947 12.326 ( -0.911 0.000 -0.182) 0.929 16.037 ( -0.665 0.000 0.264) 0.716 16.043 ( -0.444 0.000 -0.442) 0.626 16.078 ( 0.452 0.000 0.256) 0.519 16.084 ( 0.319 0.000 -0.377) 0.494 16.369 ( 0.059 0.000 0.129) 0.141 16.370 ( 0.110 0.000 0.037) 0.116 16.459 ( -2.125 0.000 1.003) 2.350 16.469 ( -1.203 0.000 -0.132) 1.210 17.341 ( 7.567 0.000 2.995) 8.138 17.432 ( 12.945 0.000 -7.207) 14.816 17.675 ( -0.825 0.000 6.556) 6.608 17.806 ( -0.784 0.000 -6.674) 6.720 ======================= Grid point 100 (23/30) ======================= q-point: ( 0.33 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.551 ( 7.538 0.000 -0.247) 7.542 0.577 ( 8.750 0.000 -2.487) 9.096 0.926 ( 0.649 0.000 8.501) 8.525 1.031 ( -9.881 0.000 4.508) 10.861 1.057 ( -8.272 0.000 -6.102) 10.280 1.101 ( -7.743 0.000 -0.454) 7.756 1.277 ( 0.390 0.000 0.169) 0.425 1.281 ( -0.571 0.000 0.780) 0.967 1.778 ( 31.539 0.000 0.877) 31.551 1.798 ( 33.543 0.000 -0.724) 33.551 1.886 ( 6.577 0.000 5.117) 8.333 1.906 ( 10.186 0.000 4.546) 11.155 1.981 ( 5.707 0.000 -2.028) 6.057 1.995 ( 9.096 0.000 -3.012) 9.582 2.186 ( 8.156 0.000 -0.573) 8.176 2.191 ( -1.072 0.000 2.760) 2.961 2.314 ( 1.580 0.000 -2.074) 2.607 2.348 ( -2.655 0.000 -1.797) 3.206 2.360 ( 9.512 0.000 5.509) 10.993 2.458 ( 10.166 0.000 -5.587) 11.600 2.598 ( 2.193 0.000 -1.275) 2.537 2.617 ( -6.846 0.000 -2.221) 7.198 2.787 ( 1.149 0.000 2.202) 2.484 2.798 ( 1.428 0.000 0.785) 1.630 3.022 ( 2.993 0.000 -0.294) 3.007 3.069 ( 2.110 0.000 -3.776) 4.326 3.146 ( -3.913 0.000 1.592) 4.224 3.210 ( -9.490 0.000 -5.259) 10.850 3.463 ( -26.277 0.000 1.769) 26.336 3.482 ( -30.466 0.000 -0.651) 30.473 3.540 ( -4.472 0.000 0.955) 4.573 3.559 ( 2.184 0.000 -0.864) 2.349 3.684 ( -7.102 0.000 1.047) 7.179 3.702 ( -6.589 0.000 -0.777) 6.635 3.943 ( -12.185 0.000 4.240) 12.902 4.003 ( -12.490 0.000 -2.178) 12.678 4.350 ( 3.881 0.000 2.062) 4.395 4.378 ( 2.919 0.000 -0.578) 2.975 4.610 ( -0.844 0.000 3.360) 3.465 4.675 ( -3.088 0.000 -3.209) 4.454 6.079 ( 5.323 0.000 0.485) 5.345 6.089 ( 4.920 0.000 -0.534) 4.948 6.118 ( 4.876 0.000 0.254) 4.882 6.121 ( 4.972 0.000 -0.048) 4.973 6.594 ( 24.700 0.000 1.019) 24.721 6.615 ( 24.477 0.000 -1.139) 24.503 6.696 ( -2.598 0.000 0.146) 2.602 6.697 ( -2.636 0.000 0.005) 2.636 6.712 ( -1.712 0.000 0.768) 1.876 6.728 ( -2.916 0.000 -0.779) 3.018 7.455 ( -15.659 0.000 1.889) 15.772 7.501 ( -16.505 0.000 -2.888) 16.755 8.586 ( 0.211 0.000 0.228) 0.311 8.586 ( 0.210 0.000 0.229) 0.310 8.960 ( -0.820 0.000 0.129) 0.830 8.965 ( -0.816 0.000 -0.371) 0.897 9.427 ( 1.905 0.000 1.045) 2.173 9.452 ( 1.039 0.000 -1.457) 1.789 9.596 ( -0.014 0.000 0.035) 0.037 9.597 ( -0.057 0.000 -0.032) 0.066 9.757 ( 1.491 0.000 -0.046) 1.491 9.762 ( 1.397 0.000 -0.724) 1.574 9.848 ( 2.354 0.000 0.087) 2.356 9.850 ( 2.238 0.000 -0.101) 2.241 9.962 ( 1.464 0.000 -0.069) 1.466 9.962 ( 1.486 0.000 -0.076) 1.488 10.215 ( -1.083 0.000 0.221) 1.105 10.222 ( -1.528 0.000 -0.437) 1.589 12.235 ( 1.397 0.000 0.112) 1.401 12.237 ( 1.477 0.000 -0.106) 1.481 12.298 ( -1.547 0.000 0.194) 1.559 12.302 ( -1.547 0.000 -0.197) 1.559 16.024 ( -0.566 0.000 0.245) 0.617 16.029 ( -0.796 0.000 -0.298) 0.849 16.086 ( 0.320 0.000 0.091) 0.332 16.090 ( 0.167 0.000 -0.335) 0.374 16.370 ( 0.018 0.000 0.268) 0.269 16.370 ( -0.041 0.000 0.264) 0.267 16.438 ( -0.268 0.000 0.652) 0.705 16.449 ( -0.717 0.000 -0.505) 0.877 17.488 ( 6.662 0.000 5.957) 8.937 17.620 ( 3.671 0.000 -3.795) 5.280 17.662 ( 1.727 0.000 1.381) 2.212 17.783 ( -1.590 0.000 -6.886) 7.067 ======================= Grid point 101 (24/30) ======================= q-point: (-0.50 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.693 ( -3.391 0.000 0.092) 3.392 0.693 ( 3.391 0.000 0.092) 3.392 0.859 ( -4.833 0.000 -2.237) 5.326 0.859 ( 4.833 0.000 -2.237) 5.326 1.025 ( -3.267 0.000 4.007) 5.170 1.025 ( 3.267 0.000 4.007) 5.170 1.276 ( -0.077 0.000 0.327) 0.335 1.276 ( 0.077 0.000 0.327) 0.335 1.923 ( -0.740 0.000 4.692) 4.750 1.923 ( 0.740 0.000 4.692) 4.750 2.083 ( -6.809 0.000 4.578) 8.205 2.083 ( 6.809 0.000 4.578) 8.205 2.158 ( -4.287 0.000 -1.600) 4.575 2.158 ( 4.287 0.000 -1.600) 4.575 2.223 ( -4.285 0.000 -6.180) 7.520 2.223 ( 4.285 0.000 -6.180) 7.520 2.452 ( -3.894 0.000 0.608) 3.941 2.452 ( 3.894 0.000 0.608) 3.941 2.633 ( -0.741 0.000 -0.956) 1.210 2.633 ( 0.741 0.000 -0.956) 1.210 2.652 ( -6.802 0.000 -0.482) 6.819 2.652 ( 6.802 0.000 -0.482) 6.819 2.718 ( -2.453 0.000 -0.224) 2.463 2.718 ( 2.453 0.000 -0.224) 2.463 2.815 ( -0.246 0.000 -0.521) 0.577 2.815 ( 0.246 0.000 -0.521) 0.577 3.090 ( -1.041 0.000 -0.226) 1.065 3.090 ( 1.041 0.000 -0.226) 1.065 3.215 ( -2.154 0.000 -2.227) 3.098 3.215 ( 2.154 0.000 -2.227) 3.098 3.536 ( -0.879 0.000 0.759) 1.161 3.536 ( 0.879 0.000 0.759) 1.161 3.715 ( -4.658 0.000 1.772) 4.984 3.715 ( 4.658 0.000 1.772) 4.984 3.771 ( -7.290 0.000 -0.836) 7.338 3.771 ( 7.290 0.000 -0.836) 7.338 4.403 ( -0.964 0.000 1.152) 1.502 4.403 ( 0.964 0.000 1.152) 1.502 4.620 ( -2.084 0.000 -0.391) 2.121 4.620 ( 2.084 0.000 -0.391) 2.121 6.142 ( -0.307 0.000 0.008) 0.307 6.142 ( 0.307 0.000 0.008) 0.307 6.173 ( -0.169 0.000 0.080) 0.187 6.173 ( 0.169 0.000 0.080) 0.187 6.666 ( -0.052 0.000 0.010) 0.053 6.666 ( 0.052 0.000 0.010) 0.053 6.678 ( -0.554 0.000 -0.053) 0.556 6.678 ( 0.554 0.000 -0.053) 0.556 7.040 ( -6.957 0.000 0.286) 6.963 7.040 ( 6.957 0.000 0.286) 6.963 7.138 ( -7.590 0.000 -0.521) 7.608 7.138 ( 7.590 0.000 -0.521) 7.608 8.587 ( -0.028 0.000 0.234) 0.236 8.587 ( 0.028 0.000 0.234) 0.236 8.954 ( -0.193 0.000 -0.127) 0.231 8.954 ( 0.193 0.000 -0.127) 0.231 9.454 ( -0.720 0.000 0.027) 0.720 9.454 ( 0.720 0.000 0.027) 0.720 9.596 ( -0.012 0.000 0.010) 0.016 9.596 ( 0.012 0.000 0.010) 0.016 9.774 ( -0.193 0.000 -0.354) 0.403 9.774 ( 0.193 0.000 -0.354) 0.403 9.874 ( -0.044 0.000 0.009) 0.045 9.874 ( 0.044 0.000 0.009) 0.045 9.978 ( -0.023 0.000 -0.035) 0.042 9.978 ( 0.023 0.000 -0.035) 0.042 10.204 ( -0.139 0.000 -0.148) 0.203 10.204 ( 0.139 0.000 -0.148) 0.203 12.265 ( -1.639 0.000 0.165) 1.647 12.265 ( 1.639 0.000 0.165) 1.647 12.269 ( -1.684 0.000 -0.168) 1.693 12.269 ( 1.684 0.000 -0.168) 1.693 16.019 ( -0.146 0.000 -0.000) 0.146 16.019 ( 0.146 0.000 -0.000) 0.146 16.090 ( -0.114 0.000 -0.120) 0.165 16.090 ( 0.114 0.000 -0.120) 0.165 16.370 ( -0.008 0.000 0.359) 0.359 16.370 ( 0.008 0.000 0.359) 0.359 16.440 ( -0.325 0.000 -0.126) 0.348 16.440 ( 0.325 0.000 -0.126) 0.348 17.588 ( -3.702 0.000 6.195) 7.217 17.588 ( 3.702 0.000 6.195) 7.217 17.739 ( -3.207 0.000 -7.293) 7.967 17.739 ( 3.207 0.000 -7.293) 7.967 ======================= Grid point 106 (25/30) ======================= q-point: ( 0.17 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.330 ( 1.105 1.105 5.142) 5.374 0.552 ( 6.260 6.260 -0.723) 8.883 0.567 ( 0.090 0.090 -6.614) 6.615 0.909 ( 2.013 2.013 12.730) 13.045 1.108 ( -1.391 -1.391 -5.431) 5.776 1.177 ( -7.739 -7.739 1.909) 11.110 1.264 ( -0.206 -0.206 0.663) 0.724 1.313 ( -8.676 -8.676 -3.419) 12.737 1.398 ( 3.523 3.523 3.716) 6.215 1.709 ( 3.646 3.646 -0.031) 5.156 1.718 ( 2.406 2.406 0.199) 3.409 1.783 ( 21.163 21.163 0.068) 29.930 1.875 ( 12.685 12.685 3.572) 18.291 2.052 ( 6.706 6.706 -1.494) 9.601 2.064 ( 6.255 6.255 -4.628) 9.983 2.102 ( 1.374 1.374 3.982) 4.431 2.256 ( -1.876 -1.876 3.568) 4.446 2.291 ( 8.336 8.336 -0.170) 11.791 2.293 ( 5.728 5.728 -2.467) 8.469 2.530 ( -3.018 -3.018 4.401) 6.131 2.565 ( 3.035 3.035 -3.121) 5.307 2.681 ( -3.804 -3.804 -6.545) 8.472 2.727 ( -1.894 -1.894 2.276) 3.515 2.837 ( -5.279 -5.279 2.333) 7.821 2.879 ( 4.186 4.186 -1.530) 6.115 3.087 ( 6.596 6.596 -1.933) 9.527 3.198 ( -3.716 -3.716 -1.610) 5.496 3.343 ( 1.984 1.984 -2.988) 4.099 3.455 ( -3.886 -3.886 1.082) 5.602 3.483 ( -29.591 -29.591 -0.856) 41.856 3.568 ( -2.789 -2.789 0.265) 3.953 3.711 ( -5.432 -5.432 0.352) 7.690 3.913 ( -0.462 -0.462 0.039) 0.654 4.084 ( -8.916 -8.916 4.488) 13.384 4.140 ( -2.884 -2.884 -0.836) 4.163 4.295 ( 4.117 4.117 0.054) 5.823 4.374 ( -0.219 -0.219 0.104) 0.326 4.401 ( 0.468 0.468 -0.060) 0.664 4.619 ( -1.142 -1.142 4.629) 4.902 4.707 ( -1.828 -1.828 -4.087) 4.837 5.868 ( -0.193 -0.193 0.005) 0.273 5.944 ( 0.256 0.256 0.156) 0.395 5.957 ( 0.128 0.128 -0.131) 0.223 6.085 ( 4.762 4.762 0.005) 6.734 6.122 ( 5.284 5.284 0.156) 7.474 6.595 ( 24.481 24.481 -0.011) 34.621 6.702 ( -2.506 -2.506 0.019) 3.544 6.712 ( -3.228 -3.228 0.376) 4.580 6.773 ( -0.030 -0.030 0.122) 0.129 6.803 ( -0.479 -0.479 -0.296) 0.739 7.522 ( -14.661 -14.661 -1.643) 20.799 7.718 ( 0.102 0.102 0.005) 0.145 8.569 ( 0.119 0.119 0.045) 0.175 8.593 ( 0.515 0.515 0.293) 0.785 8.963 ( -1.361 -1.361 -0.016) 1.925 8.972 ( -1.130 -1.130 -0.014) 1.599 9.381 ( 0.351 0.351 -0.009) 0.496 9.452 ( 1.485 1.485 -0.890) 2.281 9.596 ( -0.110 -0.110 0.032) 0.159 9.597 ( -0.077 -0.077 -0.037) 0.115 9.724 ( -0.063 -0.063 0.001) 0.089 9.760 ( 2.913 2.913 -0.973) 4.232 9.795 ( 2.290 2.290 -0.009) 3.239 9.853 ( 2.749 2.749 -0.071) 3.888 9.936 ( 0.643 0.643 -0.129) 0.918 9.945 ( 0.944 0.944 -0.006) 1.336 10.206 ( -1.650 -1.650 0.026) 2.334 10.268 ( 0.357 0.357 -0.159) 0.529 12.207 ( 0.096 0.096 0.006) 0.136 12.235 ( 1.376 1.376 0.005) 1.947 12.303 ( -1.384 -1.384 0.016) 1.957 12.330 ( -0.128 -0.128 -0.027) 0.183 16.011 ( -1.208 -1.208 0.036) 1.709 16.048 ( -1.410 -1.410 -0.023) 1.994 16.079 ( 1.189 1.189 -0.337) 1.714 16.096 ( 0.540 0.540 -0.020) 0.763 16.368 ( -0.003 -0.003 0.074) 0.074 16.372 ( 0.082 0.082 0.213) 0.242 16.446 ( -0.737 -0.737 0.914) 1.386 16.463 ( -0.734 -0.734 -0.183) 1.054 17.256 ( -0.152 -0.152 -0.077) 0.229 17.615 ( -4.006 -4.006 3.307) 6.561 17.664 ( 11.524 11.524 -3.841) 16.744 17.836 ( 2.121 2.121 -3.908) 4.927 ======================= Grid point 107 (26/30) ======================= q-point: ( 0.33 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.471 ( 9.772 -2.333 -1.965) 10.237 0.674 ( 6.256 5.414 -0.267) 8.278 0.933 ( 4.540 -5.863 4.011) 8.430 0.982 ( 6.691 -10.890 2.210) 12.971 1.023 ( -0.186 -7.535 1.151) 7.625 1.065 ( -3.060 -1.352 -2.131) 3.967 1.112 ( 4.635 -11.301 -2.075) 12.390 1.306 ( 4.440 -0.329 1.301) 4.638 1.409 ( -1.762 8.698 2.736) 9.287 1.781 ( 6.090 -5.777 1.763) 8.577 1.830 ( 7.783 -6.289 0.721) 10.032 1.917 ( 4.365 -2.167 5.681) 7.485 2.062 ( -0.404 1.398 -1.133) 1.844 2.125 ( -6.681 -8.173 2.998) 10.974 2.153 ( 4.774 1.970 -2.177) 5.604 2.259 ( 2.785 4.324 0.113) 5.145 2.293 ( 9.294 1.488 2.997) 9.878 2.407 ( -5.851 -1.696 -3.673) 7.114 2.426 ( 5.758 -0.355 -4.870) 7.550 2.571 ( -0.320 1.578 0.354) 1.649 2.635 ( -14.287 -14.727 -0.398) 20.523 2.653 ( -1.367 -1.219 -1.290) 2.240 2.678 ( 13.298 10.076 -1.365) 16.739 2.731 ( -3.688 -7.119 1.534) 8.163 2.794 ( -3.131 -1.984 -2.031) 4.226 2.995 ( 6.140 2.689 -1.111) 6.795 3.185 ( 1.262 6.783 -0.218) 6.902 3.260 ( 1.850 2.909 -2.619) 4.330 3.332 ( -4.114 6.428 -0.657) 7.660 3.491 ( -0.707 -0.712 0.448) 1.099 3.565 ( 11.683 3.941 -0.086) 12.330 3.673 ( 0.784 1.498 1.069) 2.000 3.814 ( -9.918 3.978 0.577) 10.701 3.887 ( -8.658 -2.471 2.122) 9.251 4.049 ( -8.123 2.813 -0.489) 8.610 4.098 ( -27.055 27.584 -0.207) 38.638 4.369 ( 2.065 1.512 1.380) 2.908 4.385 ( 2.484 0.803 -0.178) 2.616 4.596 ( -0.805 -1.237 2.955) 3.303 4.659 ( -2.897 -1.563 -2.827) 4.339 5.994 ( 4.551 -4.095 0.063) 6.122 6.009 ( 4.767 -4.654 -0.076) 6.663 6.120 ( 18.479 -18.719 -0.201) 26.305 6.142 ( 0.344 0.165 0.027) 0.383 6.189 ( 4.355 -3.884 0.316) 5.844 6.670 ( -0.191 0.092 0.021) 0.213 6.676 ( 0.145 0.097 0.066) 0.186 6.751 ( -2.077 2.176 0.093) 3.009 6.772 ( -2.498 2.213 -0.157) 3.341 7.036 ( 15.471 14.992 -0.162) 21.544 7.154 ( -17.312 -15.955 -0.370) 23.546 7.656 ( -7.456 5.741 -0.155) 9.412 8.576 ( 0.471 -0.255 0.112) 0.547 8.594 ( -0.302 0.137 0.335) 0.471 8.943 ( -0.594 -1.349 -0.008) 1.474 8.951 ( -0.856 -1.130 -0.094) 1.421 9.396 ( 1.088 -1.178 0.069) 1.605 9.452 ( -1.104 -1.359 -0.293) 1.775 9.595 ( 0.015 -0.052 0.010) 0.055 9.596 ( -0.042 -0.032 -0.002) 0.053 9.748 ( 2.381 -2.111 -0.038) 3.182 9.805 ( 1.081 3.067 -0.654) 3.317 9.837 ( 1.597 2.106 -0.048) 2.643 9.879 ( -0.132 0.430 -0.029) 0.451 9.959 ( 1.429 0.016 -0.102) 1.433 9.968 ( 1.164 0.327 -0.034) 1.209 10.194 ( 0.687 0.087 -0.191) 0.718 10.259 ( -1.262 1.668 -0.126) 2.095 12.217 ( 0.898 -0.652 0.006) 1.110 12.264 ( 1.636 1.593 -0.003) 2.284 12.272 ( -1.692 -1.477 0.005) 2.246 12.320 ( -0.946 0.745 -0.020) 1.204 15.994 ( -0.454 -1.791 0.021) 1.847 16.017 ( -1.499 -1.634 -0.034) 2.218 16.096 ( 0.529 0.993 -0.184) 1.139 16.103 ( 0.121 0.694 -0.072) 0.708 16.368 ( 0.034 -0.052 0.160) 0.172 16.371 ( -0.115 0.020 0.385) 0.402 16.439 ( -0.031 0.144 0.509) 0.530 16.449 ( -0.515 -0.034 -0.400) 0.653 17.315 ( 4.860 -8.315 0.466) 9.642 17.518 ( -5.283 -8.899 2.019) 10.544 17.825 ( 4.789 9.713 -2.958) 11.227 17.868 ( 1.052 4.871 -2.412) 5.536 ======================= Grid point 108 (27/30) ======================= q-point: (-0.50 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.682 ( -9.866 -0.057 -0.867) 9.904 0.682 ( 9.866 -0.057 -0.867) 9.904 0.883 ( -5.767 1.712 -1.302) 6.155 0.883 ( 5.767 1.712 -1.302) 6.155 1.015 ( -2.724 -0.654 2.554) 3.791 1.015 ( 2.724 -0.654 2.554) 3.791 1.345 ( -3.729 5.764 2.428) 7.282 1.345 ( 3.729 5.764 2.428) 7.282 1.767 ( -24.462 -26.701 0.107) 36.212 1.767 ( 24.462 -26.701 0.107) 36.212 1.960 ( -3.521 -8.150 3.920) 9.705 1.960 ( 3.521 -8.150 3.920) 9.705 1.996 ( -6.203 -12.512 1.286) 14.024 1.996 ( 6.203 -12.512 1.286) 14.024 2.173 ( -4.388 -2.466 2.942) 5.830 2.173 ( 4.388 -2.466 2.942) 5.830 2.291 ( -3.173 -3.388 -6.647) 8.108 2.291 ( 3.173 -3.388 -6.647) 8.108 2.454 ( -6.300 0.319 0.881) 6.370 2.454 ( 6.300 0.319 0.881) 6.370 2.597 ( -7.347 -4.203 -2.856) 8.933 2.597 ( 7.347 -4.203 -2.856) 8.933 2.716 ( -0.646 -5.505 -0.567) 5.572 2.716 ( 0.646 -5.505 -0.567) 5.572 3.089 ( -1.650 4.442 -1.762) 5.056 3.089 ( 1.650 4.442 -1.762) 5.056 3.247 ( -6.192 11.589 -0.120) 13.139 3.247 ( 6.192 11.589 -0.120) 13.139 3.490 ( -27.427 28.783 0.352) 39.760 3.490 ( 27.427 28.783 0.352) 39.760 3.602 ( -10.206 6.165 0.439) 11.932 3.602 ( 10.206 6.165 0.439) 11.932 3.734 ( -3.939 2.429 0.934) 4.721 3.734 ( 3.939 2.429 0.934) 4.721 3.839 ( -11.502 6.585 -0.299) 13.257 3.839 ( 11.502 6.585 -0.299) 13.257 4.404 ( -1.028 0.036 1.003) 1.437 4.404 ( 1.028 0.036 1.003) 1.437 4.607 ( -2.023 -1.167 -0.348) 2.361 4.607 ( 2.023 -1.167 -0.348) 2.361 6.091 ( -3.995 -4.542 -0.005) 6.049 6.091 ( 3.995 -4.542 -0.005) 6.049 6.116 ( -4.388 -5.159 0.037) 6.773 6.116 ( 4.388 -5.159 0.037) 6.773 6.631 ( -25.104 -23.382 -0.198) 34.307 6.631 ( 25.104 -23.382 -0.198) 34.307 6.694 ( -1.563 2.661 -0.052) 3.086 6.694 ( 1.563 2.661 -0.052) 3.086 6.726 ( -3.573 1.548 0.156) 3.897 6.726 ( 3.573 1.548 0.156) 3.897 7.425 ( -15.944 13.663 -0.067) 20.998 7.425 ( 15.944 13.663 -0.067) 20.998 8.586 ( -0.505 -0.152 0.212) 0.569 8.586 ( 0.505 -0.152 0.212) 0.569 8.940 ( -0.244 -1.170 -0.070) 1.198 8.940 ( 0.244 -1.170 -0.070) 1.198 9.423 ( -1.626 -2.287 -0.002) 2.806 9.423 ( 1.626 -2.287 -0.002) 2.806 9.596 ( -0.036 -0.045 0.017) 0.060 9.596 ( 0.036 -0.045 0.017) 0.060 9.796 ( -1.907 -0.290 -0.188) 1.938 9.796 ( 1.907 -0.290 -0.188) 1.938 9.861 ( -1.199 0.662 -0.065) 1.371 9.861 ( 1.199 0.662 -0.065) 1.371 9.978 ( -0.289 0.011 -0.040) 0.292 9.978 ( 0.289 0.011 -0.040) 0.292 10.225 ( -2.045 1.789 -0.181) 2.723 10.225 ( 2.045 1.789 -0.181) 2.723 12.241 ( -1.503 -1.218 0.005) 1.935 12.241 ( 1.503 -1.218 0.005) 1.935 12.295 ( -1.492 1.380 -0.014) 2.032 12.295 ( 1.492 1.380 -0.014) 2.032 15.996 ( -0.618 -1.896 -0.005) 1.994 15.996 ( 0.618 -1.896 -0.005) 1.994 16.102 ( -0.155 0.832 -0.103) 0.853 16.102 ( 0.155 0.832 -0.103) 0.853 16.369 ( -0.076 -0.034 0.313) 0.324 16.369 ( 0.076 -0.034 0.313) 0.324 16.442 ( -0.262 0.216 -0.071) 0.347 16.442 ( 0.262 0.216 -0.071) 0.347 17.416 ( -5.245 -10.635 1.199) 11.919 17.416 ( 5.245 -10.635 1.199) 11.919 17.873 ( -0.730 7.106 -2.178) 7.468 17.873 ( 0.730 7.106 -2.178) 7.468 ======================= Grid point 114 (28/30) ======================= q-point: ( 0.33 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.502 ( 7.037 7.037 1.444) 10.056 0.592 ( 1.876 1.876 -5.600) 6.196 0.782 ( 5.431 5.431 0.119) 7.682 0.941 ( -5.565 -5.565 2.239) 8.182 0.980 ( 1.151 1.151 3.273) 3.655 1.014 ( -4.916 -4.916 -3.950) 7.996 1.044 ( -1.343 -1.343 0.523) 1.970 1.348 ( 4.209 4.209 3.528) 6.919 1.577 ( 3.681 3.681 7.567) 9.185 1.680 ( -2.569 -2.569 0.350) 3.650 1.754 ( -17.532 -17.532 1.135) 24.820 1.786 ( -4.212 -4.212 -0.635) 5.990 1.961 ( -6.859 -6.859 1.019) 9.753 2.028 ( -13.438 -13.438 7.040) 20.266 2.075 ( -0.320 -0.320 2.711) 2.748 2.189 ( -4.073 -4.073 -8.256) 10.067 2.198 ( -4.705 -4.705 5.577) 8.682 2.310 ( -5.508 -5.508 -3.654) 8.604 2.404 ( 1.976 1.976 -6.777) 7.330 2.428 ( 4.688 4.688 0.305) 6.637 2.550 ( -2.833 -2.833 0.769) 4.079 2.616 ( -5.496 -5.496 -2.458) 8.152 2.668 ( 0.367 0.367 -1.413) 1.506 2.678 ( -0.680 -0.680 -1.552) 1.826 3.089 ( 5.156 5.156 -1.429) 7.430 3.144 ( 5.690 5.690 -2.747) 8.503 3.330 ( 5.169 5.169 0.688) 7.343 3.388 ( 0.758 0.758 0.008) 1.071 3.500 ( 29.040 29.040 0.338) 41.070 3.551 ( 5.501 5.501 0.406) 7.789 3.715 ( 3.478 3.478 1.076) 5.036 3.728 ( 5.165 5.165 0.943) 7.365 3.774 ( 1.602 1.602 0.402) 2.301 3.906 ( 0.051 0.051 0.294) 0.303 4.074 ( -1.121 -1.121 -0.103) 1.589 4.380 ( -0.218 -0.218 0.037) 0.310 4.385 ( 0.487 0.487 0.532) 0.870 4.441 ( 1.375 1.375 0.201) 1.956 4.576 ( -0.606 -0.606 1.631) 1.842 4.622 ( -2.147 -2.147 -1.682) 3.470 5.864 ( 0.036 0.036 -0.071) 0.088 5.953 ( 0.168 0.168 0.038) 0.240 5.961 ( 0.058 0.058 -0.097) 0.127 6.095 ( -4.468 -4.468 0.033) 6.318 6.120 ( -5.177 -5.177 0.142) 7.322 6.650 ( -25.625 -25.625 -0.369) 36.241 6.701 ( 2.603 2.603 0.024) 3.682 6.715 ( 3.063 3.063 -0.028) 4.332 6.774 ( 0.121 0.121 0.092) 0.194 6.804 ( -0.900 -0.900 0.077) 1.275 7.400 ( 14.848 14.848 0.009) 20.998 7.708 ( -0.582 -0.582 0.014) 0.823 8.576 ( 0.197 0.197 0.100) 0.296 8.591 ( -0.395 -0.395 0.276) 0.623 8.923 ( -0.581 -0.581 -0.001) 0.822 8.930 ( -0.834 -0.834 -0.023) 1.179 9.387 ( -0.032 -0.032 -0.025) 0.052 9.415 ( -1.865 -1.865 -0.070) 2.638 9.594 ( -0.015 -0.015 0.022) 0.031 9.595 ( -0.056 -0.056 0.017) 0.081 9.716 ( -0.306 -0.306 -0.014) 0.433 9.807 ( -2.769 -2.769 -0.133) 3.918 9.884 ( 1.923 1.923 -0.014) 2.719 9.896 ( 1.205 1.205 -0.206) 1.717 9.967 ( 0.833 0.833 -0.098) 1.182 9.977 ( 0.559 0.559 -0.032) 0.791 10.219 ( 2.027 2.027 -0.273) 2.879 10.275 ( -0.093 -0.093 -0.153) 0.201 12.211 ( 0.111 0.111 0.001) 0.157 12.244 ( -1.389 -1.389 -0.006) 1.965 12.295 ( 1.451 1.451 -0.006) 2.053 12.327 ( -0.039 -0.039 -0.016) 0.058 15.966 ( -0.973 -0.973 0.011) 1.375 15.982 ( -1.655 -1.655 -0.019) 2.341 16.110 ( 0.387 0.387 -0.155) 0.568 16.111 ( 0.234 0.234 -0.029) 0.332 16.368 ( 0.000 0.000 0.145) 0.145 16.370 ( -0.106 -0.106 0.362) 0.392 16.443 ( 0.216 0.216 0.263) 0.403 16.448 ( -0.062 -0.062 -0.211) 0.228 17.224 ( -1.322 -1.322 -0.123) 1.873 17.355 ( -7.244 -7.244 0.650) 10.266 17.937 ( 2.307 2.307 -1.068) 3.434 17.946 ( 2.904 2.904 -1.407) 4.342 ======================= Grid point 115 (29/30) ======================= q-point: (-0.50 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.717 ( -9.953 3.301 -1.748) 10.631 0.717 ( 9.953 3.301 -1.748) 10.631 0.903 ( -6.405 -0.700 -0.379) 6.454 0.903 ( 6.405 -0.700 -0.379) 6.454 0.990 ( -4.208 -6.563 0.607) 7.820 0.990 ( 4.208 -6.563 0.607) 7.820 1.102 ( -26.637 -26.199 0.001) 37.362 1.102 ( 26.637 -26.199 0.001) 37.362 1.476 ( -7.487 4.749 5.129) 10.243 1.476 ( 7.487 4.749 5.129) 10.243 1.793 ( -2.126 -9.558 3.683) 10.461 1.793 ( 2.126 -9.558 3.683) 10.461 1.909 ( -3.632 0.338 2.748) 4.567 1.909 ( 3.632 0.338 2.748) 4.567 2.087 ( -3.932 -3.953 -0.006) 5.576 2.087 ( 3.932 -3.953 -0.006) 5.576 2.212 ( -4.561 -6.162 -3.617) 8.477 2.212 ( 4.561 -6.162 -3.617) 8.477 2.476 ( -3.490 0.443 -1.452) 3.805 2.476 ( 3.490 0.443 -1.452) 3.805 2.516 ( -2.373 -2.013 -0.935) 3.249 2.516 ( 2.373 -2.013 -0.935) 3.249 2.676 ( -0.043 0.439 -2.431) 2.471 2.676 ( 0.043 0.439 -2.431) 2.471 3.159 ( -1.841 2.572 -2.236) 3.874 3.159 ( 1.841 2.572 -2.236) 3.874 3.390 ( -1.050 4.833 0.397) 4.962 3.390 ( 1.050 4.833 0.397) 4.962 3.645 ( -4.488 0.662 2.075) 4.989 3.645 ( 4.488 0.662 2.075) 4.989 3.818 ( -5.517 5.645 0.280) 7.899 3.818 ( 5.517 5.645 0.280) 7.899 3.978 ( -7.514 6.727 0.022) 10.085 3.978 ( 7.514 6.727 0.022) 10.085 4.106 ( -26.287 26.763 -0.644) 37.519 4.106 ( 26.287 26.763 -0.644) 37.519 4.405 ( -1.513 0.283 0.715) 1.697 4.405 ( 1.513 0.283 0.715) 1.697 4.584 ( -1.476 -0.958 -0.169) 1.768 4.584 ( 1.476 -0.958 -0.169) 1.768 5.999 ( -3.051 -4.181 -0.024) 5.176 5.999 ( 3.051 -4.181 -0.024) 5.176 6.010 ( -2.475 -4.894 -0.062) 5.485 6.010 ( 2.475 -4.894 -0.062) 5.485 6.148 ( -22.916 -23.139 0.005) 32.566 6.148 ( 22.916 -23.139 0.005) 32.566 6.749 ( -1.572 2.355 -0.011) 2.832 6.749 ( 1.572 2.355 -0.011) 2.832 6.778 ( -1.901 2.249 0.088) 2.946 6.778 ( 1.901 2.249 0.088) 2.946 7.625 ( -8.072 6.913 0.003) 10.628 7.625 ( 8.072 6.913 0.003) 10.628 8.582 ( -0.433 -0.160 0.164) 0.490 8.582 ( 0.433 -0.160 0.164) 0.490 8.920 ( -0.241 -0.716 -0.012) 0.756 8.920 ( 0.241 -0.716 -0.012) 0.756 9.391 ( -0.582 -0.837 -0.029) 1.020 9.391 ( 0.582 -0.837 -0.029) 1.020 9.594 ( -0.031 -0.060 0.028) 0.073 9.594 ( 0.031 -0.060 0.028) 0.073 9.744 ( -2.928 -3.235 -0.027) 4.363 9.744 ( 2.928 -3.235 -0.027) 4.363 9.904 ( -0.273 2.102 -0.066) 2.121 9.904 ( 0.273 2.102 -0.066) 2.121 9.981 ( -0.316 0.354 -0.055) 0.478 9.981 ( 0.316 0.354 -0.055) 0.478 10.257 ( -1.644 1.279 -0.215) 2.094 10.257 ( 1.644 1.279 -0.215) 2.094 12.221 ( -0.886 -0.731 -0.003) 1.149 12.221 ( 0.886 -0.731 -0.003) 1.149 12.318 ( -0.869 0.855 -0.011) 1.219 12.318 ( 0.869 0.855 -0.011) 1.219 15.961 ( -0.456 -1.465 -0.003) 1.534 15.961 ( 0.456 -1.465 -0.003) 1.534 16.113 ( -0.015 0.301 -0.072) 0.310 16.113 ( 0.015 0.301 -0.072) 0.310 16.368 ( -0.068 -0.048 0.230) 0.244 16.368 ( 0.068 -0.048 0.230) 0.244 16.446 ( -0.130 0.196 0.021) 0.236 16.446 ( 0.130 0.196 0.021) 0.236 17.249 ( -3.563 -6.024 0.086) 6.999 17.249 ( 3.563 -6.024 0.086) 6.999 17.963 ( -0.506 2.419 -0.839) 2.610 17.963 ( 0.506 2.419 -0.839) 2.610 ======================= Grid point 125 (30/30) ======================= q-point: (-0.50 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 3.09e-04 3.09e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.630 ( 0.000 0.000 -1.019) 1.019 0.630 ( 0.000 0.000 -1.019) 1.019 0.778 ( -0.000 -0.000 -2.074) 2.074 0.778 ( 0.000 0.000 -2.074) 2.074 0.914 ( -0.000 -0.000 -0.781) 0.781 0.914 ( 0.000 0.000 -0.781) 0.781 1.017 ( 0.000 0.000 1.373) 1.373 1.017 ( 0.000 0.000 1.373) 1.373 1.534 ( 0.000 0.000 8.750) 8.750 1.534 ( 0.000 0.000 8.750) 8.750 1.678 ( -0.000 -0.000 0.765) 0.765 1.678 ( 0.000 0.000 0.765) 0.765 1.924 ( -0.000 -0.000 5.087) 5.087 1.924 ( -0.000 -0.000 5.087) 5.087 2.085 ( -0.000 -0.000 4.887) 4.887 2.085 ( 0.000 0.000 4.887) 4.887 2.096 ( -0.000 -0.000 -10.539) 10.539 2.096 ( 0.000 0.000 -10.539) 10.539 2.461 ( 0.000 0.000 -4.174) 4.174 2.461 ( 0.000 0.000 -4.174) 4.174 2.519 ( 0.000 0.000 2.758) 2.758 2.519 ( 0.000 0.000 2.758) 2.758 2.686 ( 0.000 0.000 -3.677) 3.677 2.686 ( 0.000 0.000 -3.677) 3.677 3.183 ( 0.000 0.000 -2.409) 2.409 3.183 ( 0.000 0.000 -2.409) 2.409 3.442 ( -0.000 -0.000 0.544) 0.544 3.442 ( 0.000 0.000 0.544) 0.544 3.645 ( 0.000 0.000 2.198) 2.198 3.645 ( 0.000 0.000 2.198) 2.198 3.882 ( 0.000 0.000 0.108) 0.108 3.882 ( 0.000 0.000 0.108) 0.108 4.049 ( 0.000 0.000 0.041) 0.041 4.049 ( 0.000 0.000 0.041) 0.041 4.357 ( 0.000 0.000 -0.359) 0.359 4.357 ( 0.000 0.000 -0.359) 0.359 4.462 ( 0.000 0.000 0.326) 0.326 4.462 ( 0.000 0.000 0.326) 0.326 4.574 ( 0.000 0.000 -0.048) 0.048 4.574 ( 0.000 0.000 -0.048) 0.048 5.872 ( 0.000 0.000 0.055) 0.055 5.872 ( 0.000 0.000 0.055) 0.055 5.956 ( -0.000 -0.000 0.012) 0.012 5.956 ( 0.000 0.000 0.012) 0.012 5.962 ( 0.000 0.000 -0.075) 0.075 5.962 ( 0.000 0.000 -0.075) 0.075 6.773 ( 0.000 0.000 0.041) 0.041 6.773 ( 0.000 0.000 0.041) 0.041 6.801 ( 0.000 0.000 0.057) 0.057 6.801 ( 0.000 0.000 0.057) 0.057 7.692 ( 0.000 0.000 0.004) 0.004 7.692 ( 0.000 0.000 0.004) 0.004 8.581 ( 0.000 0.000 0.140) 0.140 8.581 ( 0.000 0.000 0.140) 0.140 8.913 ( 0.000 0.000 0.001) 0.001 8.913 ( 0.000 0.000 0.001) 0.001 9.385 ( 0.000 0.000 -0.035) 0.035 9.385 ( 0.000 0.000 -0.035) 0.035 9.594 ( 0.000 0.000 0.030) 0.030 9.594 ( 0.000 0.000 0.030) 0.030 9.708 ( 0.000 0.000 -0.008) 0.008 9.708 ( 0.000 0.000 -0.008) 0.008 9.924 ( 0.000 0.000 -0.014) 0.014 9.924 ( 0.000 0.000 -0.014) 0.014 9.987 ( 0.000 0.000 -0.061) 0.061 9.987 ( 0.000 0.000 -0.061) 0.061 10.270 ( 0.000 0.000 -0.220) 0.220 10.270 ( 0.000 0.000 -0.220) 0.220 12.214 ( 0.000 0.000 -0.004) 0.004 12.214 ( 0.000 0.000 -0.004) 0.004 12.326 ( 0.000 0.000 -0.010) 0.010 12.326 ( 0.000 0.000 -0.010) 0.010 15.946 ( 0.000 0.000 -0.002) 0.002 15.946 ( 0.000 0.000 -0.002) 0.002 16.116 ( 0.000 0.000 -0.054) 0.054 16.116 ( 0.000 0.000 -0.054) 0.054 16.368 ( 0.000 0.000 0.189) 0.189 16.368 ( 0.000 0.000 0.189) 0.189 16.449 ( 0.000 0.000 0.059) 0.059 16.449 ( 0.000 0.000 0.059) 0.059 17.190 ( 0.000 0.000 -0.151) 0.151 17.190 ( 0.000 0.000 -0.151) 0.151 17.984 ( 0.000 0.000 -0.496) 0.496 17.984 ( 0.000 0.000 -0.496) 0.496 =================== 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 3/15120 10.0 11.561 11.561 8.383 0.000 0.000 0.000 3/15120 20.0 6.067 6.067 3.387 0.000 0.000 0.000 3/15120 30.0 4.007 4.007 1.863 0.000 0.000 0.000 3/15120 40.0 3.107 3.107 1.245 0.000 0.000 0.000 3/15120 50.0 2.652 2.652 0.930 0.000 0.000 0.000 3/15120 60.0 2.388 2.388 0.743 0.000 0.000 0.000 3/15120 70.0 2.211 2.211 0.620 0.000 0.000 0.000 3/15120 80.0 2.075 2.075 0.534 0.000 0.000 0.000 3/15120 90.0 1.959 1.959 0.469 0.000 0.000 0.000 3/15120 100.0 1.855 1.855 0.419 0.000 0.000 0.000 3/15120 110.0 1.759 1.759 0.379 0.000 0.000 0.000 3/15120 120.0 1.671 1.671 0.347 0.000 0.000 0.000 3/15120 130.0 1.589 1.589 0.321 0.000 0.000 0.000 3/15120 140.0 1.513 1.513 0.298 0.000 0.000 0.000 3/15120 150.0 1.443 1.443 0.280 0.000 0.000 0.000 3/15120 160.0 1.378 1.378 0.263 0.000 0.000 0.000 3/15120 170.0 1.317 1.317 0.249 0.000 0.000 0.000 3/15120 180.0 1.262 1.262 0.237 0.000 0.000 0.000 3/15120 190.0 1.210 1.210 0.226 0.000 0.000 0.000 3/15120 200.0 1.162 1.162 0.217 0.000 0.000 0.000 3/15120 210.0 1.118 1.118 0.208 0.000 0.000 0.000 3/15120 220.0 1.076 1.076 0.200 0.000 0.000 0.000 3/15120 230.0 1.038 1.038 0.192 0.000 0.000 0.000 3/15120 240.0 1.002 1.002 0.186 0.000 0.000 0.000 3/15120 250.0 0.968 0.968 0.180 0.000 0.000 0.000 3/15120 260.0 0.936 0.936 0.174 0.000 0.000 0.000 3/15120 270.0 0.906 0.906 0.169 0.000 0.000 0.000 3/15120 280.0 0.878 0.878 0.164 0.000 0.000 0.000 3/15120 290.0 0.852 0.852 0.159 0.000 0.000 0.000 3/15120 300.0 0.827 0.827 0.154 0.000 0.000 0.000 3/15120 310.0 0.803 0.803 0.150 0.000 0.000 0.000 3/15120 320.0 0.781 0.781 0.146 0.000 0.000 0.000 3/15120 330.0 0.760 0.760 0.143 0.000 0.000 0.000 3/15120 340.0 0.740 0.740 0.139 0.000 0.000 0.000 3/15120 350.0 0.721 0.721 0.136 0.000 0.000 0.000 3/15120 360.0 0.703 0.703 0.132 0.000 0.000 0.000 3/15120 370.0 0.686 0.686 0.129 0.000 0.000 0.000 3/15120 380.0 0.669 0.669 0.126 0.000 0.000 0.000 3/15120 390.0 0.654 0.654 0.124 0.000 0.000 0.000 3/15120 400.0 0.639 0.639 0.121 0.000 0.000 0.000 3/15120 410.0 0.624 0.624 0.118 0.000 0.000 0.000 3/15120 420.0 0.611 0.611 0.116 0.000 0.000 0.000 3/15120 430.0 0.597 0.597 0.114 0.000 0.000 0.000 3/15120 440.0 0.585 0.585 0.111 0.000 0.000 0.000 3/15120 450.0 0.573 0.573 0.109 0.000 0.000 0.000 3/15120 460.0 0.561 0.561 0.107 0.000 0.000 0.000 3/15120 470.0 0.550 0.550 0.105 0.000 0.000 0.000 3/15120 480.0 0.539 0.539 0.103 0.000 0.000 0.000 3/15120 490.0 0.529 0.529 0.101 0.000 0.000 0.000 3/15120 500.0 0.519 0.519 0.099 0.000 0.000 0.000 3/15120 510.0 0.509 0.509 0.098 0.000 0.000 0.000 3/15120 520.0 0.500 0.500 0.096 0.000 0.000 0.000 3/15120 530.0 0.491 0.491 0.094 0.000 0.000 0.000 3/15120 540.0 0.483 0.483 0.093 0.000 0.000 0.000 3/15120 550.0 0.474 0.474 0.091 0.000 0.000 0.000 3/15120 560.0 0.466 0.466 0.090 0.000 0.000 0.000 3/15120 570.0 0.458 0.458 0.088 0.000 0.000 0.000 3/15120 580.0 0.451 0.451 0.087 0.000 0.000 0.000 3/15120 590.0 0.444 0.444 0.086 0.000 0.000 0.000 3/15120 600.0 0.437 0.437 0.084 -0.000 0.000 0.000 3/15120 610.0 0.430 0.430 0.083 -0.000 0.000 0.000 3/15120 620.0 0.423 0.423 0.082 -0.000 0.000 0.000 3/15120 630.0 0.417 0.417 0.080 -0.000 0.000 0.000 3/15120 640.0 0.410 0.410 0.079 -0.000 0.000 0.000 3/15120 650.0 0.404 0.404 0.078 -0.000 0.000 0.000 3/15120 660.0 0.398 0.398 0.077 -0.000 0.000 0.000 3/15120 670.0 0.393 0.393 0.076 -0.000 0.000 0.000 3/15120 680.0 0.387 0.387 0.075 -0.000 0.000 0.000 3/15120 690.0 0.382 0.382 0.074 -0.000 0.000 0.000 3/15120 700.0 0.377 0.377 0.073 -0.000 0.000 0.000 3/15120 710.0 0.371 0.371 0.072 -0.000 0.000 0.000 3/15120 720.0 0.366 0.366 0.071 -0.000 0.000 0.000 3/15120 730.0 0.362 0.362 0.070 -0.000 0.000 0.000 3/15120 740.0 0.357 0.357 0.069 -0.000 0.000 0.000 3/15120 750.0 0.352 0.352 0.068 -0.000 0.000 0.000 3/15120 760.0 0.348 0.348 0.068 -0.000 0.000 0.000 3/15120 770.0 0.343 0.343 0.067 -0.000 0.000 0.000 3/15120 780.0 0.339 0.339 0.066 -0.000 0.000 0.000 3/15120 790.0 0.335 0.335 0.065 -0.000 0.000 0.000 3/15120 800.0 0.331 0.331 0.064 -0.000 0.000 0.000 3/15120 810.0 0.327 0.327 0.064 -0.000 0.000 0.000 3/15120 820.0 0.323 0.323 0.063 -0.000 0.000 0.000 3/15120 830.0 0.319 0.319 0.062 -0.000 0.000 0.000 3/15120 840.0 0.316 0.316 0.061 -0.000 0.000 0.000 3/15120 850.0 0.312 0.312 0.061 -0.000 0.000 0.000 3/15120 860.0 0.308 0.308 0.060 -0.000 0.000 0.000 3/15120 870.0 0.305 0.305 0.059 -0.000 0.000 0.000 3/15120 880.0 0.302 0.302 0.059 -0.000 0.000 0.000 3/15120 890.0 0.298 0.298 0.058 -0.000 0.000 0.000 3/15120 900.0 0.295 0.295 0.057 -0.000 0.000 0.000 3/15120 910.0 0.292 0.292 0.057 -0.000 0.000 0.000 3/15120 920.0 0.289 0.289 0.056 -0.000 0.000 0.000 3/15120 930.0 0.286 0.286 0.056 -0.000 0.000 0.000 3/15120 940.0 0.283 0.283 0.055 -0.000 0.000 0.000 3/15120 950.0 0.280 0.280 0.055 -0.000 0.000 0.000 3/15120 960.0 0.277 0.277 0.054 -0.000 0.000 0.000 3/15120 970.0 0.274 0.274 0.053 -0.000 0.000 0.000 3/15120 980.0 0.272 0.272 0.053 -0.000 0.000 0.000 3/15120 990.0 0.269 0.269 0.052 -0.000 0.000 0.000 3/15120 1000.0 0.266 0.266 0.052 -0.000 0.000 0.000 3/15120 Thermal conductivity related properties were written into "kappa-m665.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 04:22:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|