----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 02:08:48]------------------------- 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: [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mcm (193) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.870792686572059 0.000000000000000 0.000000000000000 b -4.935396343286030 8.548357222061052 0.000000000000000 c 0.000000000000000 0.000000000000000 14.367390970000001 Atomic positions (fractional): *1 O 0.40931488878048 0.40931488878048 0.75000000000000 15.999 2 O 0.00000000000000 0.40931488878048 0.25000000000000 15.999 3 O 0.40931488878048 0.00000000000000 0.25000000000000 15.999 4 O 0.59068511121952 0.00000000000000 0.75000000000000 15.999 5 O 0.00000000000000 0.59068511121952 0.75000000000000 15.999 6 O 0.59068511121952 0.59068511121952 0.25000000000000 15.999 *7 O 0.00000000000000 0.82344643350799 0.85162496378111 15.999 8 O 0.17655356649201 0.17655356649201 0.85162496378111 15.999 9 O 0.82344643350799 0.00000000000000 0.85162496378111 15.999 10 O 0.17655356649201 0.00000000000000 0.35162496378111 15.999 11 O 0.17655356649201 0.17655356649201 0.64837503621889 15.999 12 O 0.00000000000000 0.17655356649201 0.35162496378111 15.999 13 O 0.82344643350799 0.82344643350799 0.35162496378111 15.999 14 O 0.00000000000000 0.17655356649201 0.14837503621889 15.999 15 O 0.17655356649201 0.00000000000000 0.14837503621889 15.999 16 O 0.82344643350799 0.00000000000000 0.64837503621889 15.999 17 O 0.00000000000000 0.82344643350799 0.64837503621889 15.999 18 O 0.82344643350799 0.82344643350799 0.14837503621889 15.999 *19 O 0.47802996679974 0.32197072272366 0.90878567292730 15.999 20 O 0.67802927727634 0.15605924407607 0.90878567292730 15.999 21 O 0.84394075592393 0.52197003320026 0.90878567292730 15.999 22 O 0.15605924407607 0.47802996679974 0.40878567292730 15.999 23 O 0.15605924407607 0.67802927727634 0.59121432707270 15.999 24 O 0.52197003320026 0.67802927727634 0.40878567292730 15.999 25 O 0.32197072272366 0.84394075592393 0.40878567292730 15.999 26 O 0.47802996679974 0.15605924407607 0.09121432707270 15.999 27 O 0.67802927727634 0.52197003320026 0.09121432707270 15.999 28 O 0.32197072272366 0.47802996679974 0.59121432707270 15.999 29 O 0.52197003320026 0.84394075592393 0.59121432707270 15.999 30 O 0.84394075592393 0.32197072272366 0.09121432707270 15.999 31 O 0.52197003320026 0.67802927727634 0.09121432707270 15.999 32 O 0.32197072272366 0.84394075592393 0.09121432707270 15.999 33 O 0.15605924407607 0.47802996679974 0.09121432707270 15.999 34 O 0.84394075592393 0.52197003320026 0.59121432707270 15.999 35 O 0.84394075592393 0.32197072272366 0.40878567292730 15.999 36 O 0.47802996679974 0.32197072272366 0.59121432707270 15.999 37 O 0.15605924407607 0.67802927727634 0.90878567292730 15.999 38 O 0.47802996679974 0.15605924407607 0.40878567292730 15.999 39 O 0.67802927727634 0.52197003320026 0.40878567292730 15.999 40 O 0.32197072272366 0.47802996679974 0.90878567292730 15.999 41 O 0.52197003320026 0.84394075592393 0.90878567292730 15.999 42 O 0.67802927727634 0.15605924407607 0.59121432707270 15.999 *43 Si 0.00000000000000 0.65834323156382 0.85725465325088 28.085 44 Si 0.34165676843618 0.34165676843618 0.85725465325088 28.085 45 Si 0.65834323156382 0.00000000000000 0.85725465325088 28.085 46 Si 0.34165676843618 0.00000000000000 0.35725465325088 28.085 47 Si 0.34165676843618 0.34165676843618 0.64274534674912 28.085 48 Si 0.00000000000000 0.34165676843618 0.35725465325088 28.085 49 Si 0.65834323156382 0.65834323156382 0.35725465325088 28.085 50 Si 0.00000000000000 0.34165676843618 0.14274534674912 28.085 51 Si 0.34165676843618 0.00000000000000 0.14274534674912 28.085 52 Si 0.65834323156382 0.00000000000000 0.64274534674912 28.085 53 Si 0.00000000000000 0.65834323156382 0.64274534674912 28.085 54 Si 0.65834323156382 0.65834323156382 0.14274534674912 28.085 *55 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 *56 K 0.33269139456788 0.33269139456788 0.09093552827692 39.098 57 K 0.00000000000000 0.33269139456788 0.59093552827692 39.098 58 K 0.33269139456788 0.00000000000000 0.59093552827692 39.098 59 K 0.66730860543212 0.00000000000000 0.09093552827692 39.098 60 K 0.00000000000000 0.66730860543212 0.09093552827692 39.098 61 K 0.33269139456788 0.33269139456788 0.40906447172308 39.098 62 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 *63 K 0.66666666666667 0.33333333333333 0.75000000000000 39.098 64 K 0.33333333333333 0.66666666666667 0.25000000000000 39.098 65 K 0.33333333333333 0.66666666666667 0.75000000000000 39.098 66 K 0.66666666666667 0.33333333333333 0.25000000000000 39.098 67 K 0.00000000000000 0.66730860543212 0.40906447172308 39.098 68 K 0.66730860543212 0.66730860543212 0.90906447172308 39.098 69 K 0.33269139456788 0.00000000000000 0.90906447172308 39.098 70 K 0.66730860543212 0.00000000000000 0.40906447172308 39.098 71 K 0.66730860543212 0.66730860543212 0.59093552827692 39.098 72 K 0.00000000000000 0.33269139456788 0.90906447172308 39.098 *73 Dy 0.00000000000000 0.00000000000000 0.75000000000000 162.500 *74 Dy 0.66666666666667 0.33333333333333 0.00000000000000 162.500 75 Dy 0.33333333333333 0.66666666666667 0.50000000000000 162.500 76 Dy 0.33333333333333 0.66666666666667 0.00000000000000 162.500 77 Dy 0.66666666666667 0.33333333333333 0.50000000000000 162.500 78 Dy 0.00000000000000 0.00000000000000 0.25000000000000 162.500 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.870792686572059 0.000000000000000 0.000000000000000 b -4.935396343286030 8.548357222061052 0.000000000000000 c 0.000000000000000 0.000000000000000 14.367390970000001 Atomic positions (fractional): *1 O 0.40931488878048 0.40931488878048 0.75000000000000 15.999 > 1 2 O 0.00000000000000 0.40931488878048 0.25000000000000 15.999 > 2 3 O 0.40931488878048 0.00000000000000 0.25000000000000 15.999 > 3 4 O 0.59068511121952 0.00000000000000 0.75000000000000 15.999 > 4 5 O 0.00000000000000 0.59068511121952 0.75000000000000 15.999 > 5 6 O 0.59068511121952 0.59068511121952 0.25000000000000 15.999 > 6 *7 O 0.00000000000000 0.82344643350799 0.85162496378111 15.999 > 7 8 O 0.17655356649201 0.17655356649201 0.85162496378111 15.999 > 8 9 O 0.82344643350799 0.00000000000000 0.85162496378111 15.999 > 9 10 O 0.17655356649201 0.00000000000000 0.35162496378111 15.999 > 10 11 O 0.17655356649201 0.17655356649201 0.64837503621889 15.999 > 11 12 O 0.00000000000000 0.17655356649201 0.35162496378111 15.999 > 12 13 O 0.82344643350799 0.82344643350799 0.35162496378111 15.999 > 13 14 O 0.00000000000000 0.17655356649201 0.14837503621889 15.999 > 14 15 O 0.17655356649201 0.00000000000000 0.14837503621889 15.999 > 15 16 O 0.82344643350799 0.00000000000000 0.64837503621889 15.999 > 16 17 O 0.00000000000000 0.82344643350799 0.64837503621889 15.999 > 17 18 O 0.82344643350799 0.82344643350799 0.14837503621889 15.999 > 18 *19 O 0.47802996679974 0.32197072272366 0.90878567292730 15.999 > 19 20 O 0.67802927727634 0.15605924407607 0.90878567292730 15.999 > 20 21 O 0.84394075592393 0.52197003320026 0.90878567292730 15.999 > 21 22 O 0.15605924407607 0.47802996679974 0.40878567292730 15.999 > 22 23 O 0.15605924407607 0.67802927727634 0.59121432707270 15.999 > 23 24 O 0.52197003320026 0.67802927727634 0.40878567292730 15.999 > 24 25 O 0.32197072272366 0.84394075592393 0.40878567292730 15.999 > 25 26 O 0.47802996679974 0.15605924407607 0.09121432707270 15.999 > 26 27 O 0.67802927727634 0.52197003320026 0.09121432707270 15.999 > 27 28 O 0.32197072272366 0.47802996679974 0.59121432707270 15.999 > 28 29 O 0.52197003320026 0.84394075592393 0.59121432707270 15.999 > 29 30 O 0.84394075592393 0.32197072272366 0.09121432707270 15.999 > 30 31 O 0.52197003320026 0.67802927727634 0.09121432707270 15.999 > 31 32 O 0.32197072272366 0.84394075592393 0.09121432707270 15.999 > 32 33 O 0.15605924407607 0.47802996679974 0.09121432707270 15.999 > 33 34 O 0.84394075592393 0.52197003320026 0.59121432707270 15.999 > 34 35 O 0.84394075592393 0.32197072272366 0.40878567292730 15.999 > 35 36 O 0.47802996679974 0.32197072272366 0.59121432707270 15.999 > 36 37 O 0.15605924407607 0.67802927727634 0.90878567292730 15.999 > 37 38 O 0.47802996679974 0.15605924407607 0.40878567292730 15.999 > 38 39 O 0.67802927727634 0.52197003320026 0.40878567292730 15.999 > 39 40 O 0.32197072272366 0.47802996679974 0.90878567292730 15.999 > 40 41 O 0.52197003320026 0.84394075592393 0.90878567292730 15.999 > 41 42 O 0.67802927727634 0.15605924407607 0.59121432707270 15.999 > 42 *43 Si 0.00000000000000 0.65834323156382 0.85725465325088 28.085 > 43 44 Si 0.34165676843618 0.34165676843618 0.85725465325088 28.085 > 44 45 Si 0.65834323156382 0.00000000000000 0.85725465325088 28.085 > 45 46 Si 0.34165676843618 0.00000000000000 0.35725465325088 28.085 > 46 47 Si 0.34165676843618 0.34165676843618 0.64274534674912 28.085 > 47 48 Si 0.00000000000000 0.34165676843618 0.35725465325088 28.085 > 48 49 Si 0.65834323156382 0.65834323156382 0.35725465325088 28.085 > 49 50 Si 0.00000000000000 0.34165676843618 0.14274534674912 28.085 > 50 51 Si 0.34165676843618 0.00000000000000 0.14274534674912 28.085 > 51 52 Si 0.65834323156382 0.00000000000000 0.64274534674912 28.085 > 52 53 Si 0.00000000000000 0.65834323156382 0.64274534674912 28.085 > 53 54 Si 0.65834323156382 0.65834323156382 0.14274534674912 28.085 > 54 *55 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 55 *56 K 0.33269139456788 0.33269139456788 0.09093552827692 39.098 > 56 57 K 0.00000000000000 0.33269139456788 0.59093552827692 39.098 > 57 58 K 0.33269139456788 0.00000000000000 0.59093552827692 39.098 > 58 59 K 0.66730860543212 0.00000000000000 0.09093552827692 39.098 > 59 60 K 0.00000000000000 0.66730860543212 0.09093552827692 39.098 > 60 61 K 0.33269139456788 0.33269139456788 0.40906447172308 39.098 > 61 62 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 62 *63 K 0.66666666666667 0.33333333333333 0.75000000000000 39.098 > 63 64 K 0.33333333333333 0.66666666666667 0.25000000000000 39.098 > 64 65 K 0.33333333333333 0.66666666666667 0.75000000000000 39.098 > 65 66 K 0.66666666666667 0.33333333333333 0.25000000000000 39.098 > 66 67 K 0.00000000000000 0.66730860543212 0.40906447172308 39.098 > 67 68 K 0.66730860543212 0.66730860543212 0.90906447172308 39.098 > 68 69 K 0.33269139456788 0.00000000000000 0.90906447172308 39.098 > 69 70 K 0.66730860543212 0.00000000000000 0.40906447172308 39.098 > 70 71 K 0.66730860543212 0.66730860543212 0.59093552827692 39.098 > 71 72 K 0.00000000000000 0.33269139456788 0.90906447172308 39.098 > 72 *73 Dy 0.00000000000000 0.00000000000000 0.75000000000000 162.500 > 73 *74 Dy 0.66666666666667 0.33333333333333 0.00000000000000 162.500 > 74 75 Dy 0.33333333333333 0.66666666666667 0.50000000000000 162.500 > 75 76 Dy 0.33333333333333 0.66666666666667 0.00000000000000 162.500 > 76 77 Dy 0.66666666666667 0.33333333333333 0.50000000000000 162.500 > 77 78 Dy 0.00000000000000 0.00000000000000 0.25000000000000 162.500 > 78 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.870792686572059 0.000000000000000 0.000000000000000 b -4.935396343286030 8.548357222061052 0.000000000000000 c 0.000000000000000 0.000000000000000 14.367390970000001 Atomic positions (fractional): *1 O 0.40931488878048 0.40931488878048 0.75000000000000 15.999 > 1 2 O 0.00000000000000 0.40931488878048 0.25000000000000 15.999 > 2 3 O 0.40931488878048 0.00000000000000 0.25000000000000 15.999 > 3 4 O 0.59068511121952 0.00000000000000 0.75000000000000 15.999 > 4 5 O 0.00000000000000 0.59068511121952 0.75000000000000 15.999 > 5 6 O 0.59068511121952 0.59068511121952 0.25000000000000 15.999 > 6 *7 O 0.00000000000000 0.82344643350799 0.85162496378111 15.999 > 7 8 O 0.17655356649201 0.17655356649201 0.85162496378111 15.999 > 8 9 O 0.82344643350799 0.00000000000000 0.85162496378111 15.999 > 9 10 O 0.17655356649201 0.00000000000000 0.35162496378111 15.999 > 10 11 O 0.17655356649201 0.17655356649201 0.64837503621889 15.999 > 11 12 O 0.00000000000000 0.17655356649201 0.35162496378111 15.999 > 12 13 O 0.82344643350799 0.82344643350799 0.35162496378111 15.999 > 13 14 O 0.00000000000000 0.17655356649201 0.14837503621889 15.999 > 14 15 O 0.17655356649201 0.00000000000000 0.14837503621889 15.999 > 15 16 O 0.82344643350799 0.00000000000000 0.64837503621889 15.999 > 16 17 O 0.00000000000000 0.82344643350799 0.64837503621889 15.999 > 17 18 O 0.82344643350799 0.82344643350799 0.14837503621889 15.999 > 18 *19 O 0.47802996679974 0.32197072272366 0.90878567292730 15.999 > 19 20 O 0.67802927727634 0.15605924407607 0.90878567292730 15.999 > 20 21 O 0.84394075592393 0.52197003320026 0.90878567292730 15.999 > 21 22 O 0.15605924407607 0.47802996679974 0.40878567292730 15.999 > 22 23 O 0.15605924407607 0.67802927727634 0.59121432707270 15.999 > 23 24 O 0.52197003320026 0.67802927727634 0.40878567292730 15.999 > 24 25 O 0.32197072272366 0.84394075592393 0.40878567292730 15.999 > 25 26 O 0.47802996679974 0.15605924407607 0.09121432707270 15.999 > 26 27 O 0.67802927727634 0.52197003320026 0.09121432707270 15.999 > 27 28 O 0.32197072272366 0.47802996679974 0.59121432707270 15.999 > 28 29 O 0.52197003320026 0.84394075592393 0.59121432707270 15.999 > 29 30 O 0.84394075592393 0.32197072272366 0.09121432707270 15.999 > 30 31 O 0.52197003320026 0.67802927727634 0.09121432707270 15.999 > 31 32 O 0.32197072272366 0.84394075592393 0.09121432707270 15.999 > 32 33 O 0.15605924407607 0.47802996679974 0.09121432707270 15.999 > 33 34 O 0.84394075592393 0.52197003320026 0.59121432707270 15.999 > 34 35 O 0.84394075592393 0.32197072272366 0.40878567292730 15.999 > 35 36 O 0.47802996679974 0.32197072272366 0.59121432707270 15.999 > 36 37 O 0.15605924407607 0.67802927727634 0.90878567292730 15.999 > 37 38 O 0.47802996679974 0.15605924407607 0.40878567292730 15.999 > 38 39 O 0.67802927727634 0.52197003320026 0.40878567292730 15.999 > 39 40 O 0.32197072272366 0.47802996679974 0.90878567292730 15.999 > 40 41 O 0.52197003320026 0.84394075592393 0.90878567292730 15.999 > 41 42 O 0.67802927727634 0.15605924407607 0.59121432707270 15.999 > 42 *43 Si 0.00000000000000 0.65834323156382 0.85725465325088 28.085 > 43 44 Si 0.34165676843618 0.34165676843618 0.85725465325088 28.085 > 44 45 Si 0.65834323156382 0.00000000000000 0.85725465325088 28.085 > 45 46 Si 0.34165676843618 0.00000000000000 0.35725465325088 28.085 > 46 47 Si 0.34165676843618 0.34165676843618 0.64274534674912 28.085 > 47 48 Si 0.00000000000000 0.34165676843618 0.35725465325088 28.085 > 48 49 Si 0.65834323156382 0.65834323156382 0.35725465325088 28.085 > 49 50 Si 0.00000000000000 0.34165676843618 0.14274534674912 28.085 > 50 51 Si 0.34165676843618 0.00000000000000 0.14274534674912 28.085 > 51 52 Si 0.65834323156382 0.00000000000000 0.64274534674912 28.085 > 52 53 Si 0.00000000000000 0.65834323156382 0.64274534674912 28.085 > 53 54 Si 0.65834323156382 0.65834323156382 0.14274534674912 28.085 > 54 *55 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 55 *56 K 0.33269139456788 0.33269139456788 0.09093552827692 39.098 > 56 57 K 0.00000000000000 0.33269139456788 0.59093552827692 39.098 > 57 58 K 0.33269139456788 0.00000000000000 0.59093552827692 39.098 > 58 59 K 0.66730860543212 0.00000000000000 0.09093552827692 39.098 > 59 60 K 0.00000000000000 0.66730860543212 0.09093552827692 39.098 > 60 61 K 0.33269139456788 0.33269139456788 0.40906447172308 39.098 > 61 62 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 62 *63 K 0.66666666666667 0.33333333333333 0.75000000000000 39.098 > 63 64 K 0.33333333333333 0.66666666666667 0.25000000000000 39.098 > 64 65 K 0.33333333333333 0.66666666666667 0.75000000000000 39.098 > 65 66 K 0.66666666666667 0.33333333333333 0.25000000000000 39.098 > 66 67 K 0.00000000000000 0.66730860543212 0.40906447172308 39.098 > 67 68 K 0.66730860543212 0.66730860543212 0.90906447172308 39.098 > 68 69 K 0.33269139456788 0.00000000000000 0.90906447172308 39.098 > 69 70 K 0.66730860543212 0.00000000000000 0.40906447172308 39.098 > 70 71 K 0.66730860543212 0.66730860543212 0.59093552827692 39.098 > 71 72 K 0.00000000000000 0.33269139456788 0.90906447172308 39.098 > 72 *73 Dy 0.00000000000000 0.00000000000000 0.75000000000000 162.500 > 73 *74 Dy 0.66666666666667 0.33333333333333 0.00000000000000 162.500 > 74 75 Dy 0.33333333333333 0.66666666666667 0.50000000000000 162.500 > 75 76 Dy 0.33333333333333 0.66666666666667 0.00000000000000 162.500 > 76 77 Dy 0.66666666666667 0.33333333333333 0.50000000000000 162.500 > 77 78 Dy 0.00000000000000 0.00000000000000 0.25000000000000 162.500 > 78 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.8095998 -0.0000000 0.0000000 0.0000000 2.8095998 0.0000000 0.0000000 0.0000000 2.8081763 -------------------------- Born effective charges -------------------------- 1 O -1.2423368 -0.0527197 0.0000000 -0.0527197 -1.3032123 0.0000000 0.0000000 -0.0000000 -3.0136047 2 O -1.2423368 0.0527197 0.0000000 0.0527197 -1.3032123 0.0000000 0.0000000 -0.0000000 -3.0136047 3 O -1.3336500 0.0000000 0.0000000 0.0000000 -1.2118991 0.0000000 0.0000000 -0.0000000 -3.0136047 4 O -1.3336500 0.0000000 0.0000000 0.0000000 -1.2118991 0.0000000 0.0000000 -0.0000000 -3.0136047 5 O -1.2423368 0.0527197 0.0000000 0.0527197 -1.3032123 0.0000000 0.0000000 -0.0000000 -3.0136047 6 O -1.2423368 -0.0527197 0.0000000 -0.0527197 -1.3032123 0.0000000 0.0000000 -0.0000000 -3.0136047 7 O -1.6445574 0.6061229 -0.2486048 0.6061229 -2.3444478 0.4305962 -0.2435868 0.4219047 -1.6951816 8 O -1.6445574 -0.6061229 -0.2486048 -0.6061229 -2.3444478 -0.4305962 -0.2435868 -0.4219047 -1.6951816 9 O -2.6943930 0.0000000 0.4972097 -0.0000000 -1.2946122 0.0000000 0.4871736 -0.0000000 -1.6951816 10 O -2.6943930 0.0000000 -0.4972097 -0.0000000 -1.2946122 0.0000000 -0.4871736 0.0000000 -1.6951816 11 O -1.6445574 -0.6061229 0.2486048 -0.6061229 -2.3444478 0.4305962 0.2435868 0.4219047 -1.6951816 12 O -1.6445574 0.6061229 0.2486048 0.6061229 -2.3444478 -0.4305962 0.2435868 -0.4219047 -1.6951816 13 O -1.6445574 -0.6061229 0.2486048 -0.6061229 -2.3444478 0.4305962 0.2435868 0.4219047 -1.6951816 14 O -1.6445574 0.6061229 -0.2486048 0.6061229 -2.3444478 0.4305962 -0.2435868 0.4219047 -1.6951816 15 O -2.6943930 0.0000000 0.4972097 -0.0000000 -1.2946122 0.0000000 0.4871736 -0.0000000 -1.6951816 16 O -2.6943930 0.0000000 -0.4972097 -0.0000000 -1.2946122 0.0000000 -0.4871736 0.0000000 -1.6951816 17 O -1.6445574 0.6061229 0.2486048 0.6061229 -2.3444478 -0.4305962 0.2435868 -0.4219047 -1.6951816 18 O -1.6445574 -0.6061229 -0.2486048 -0.6061229 -2.3444478 -0.4305962 -0.2435868 -0.4219047 -1.6951816 19 O -2.7031794 0.0386435 -0.8229449 0.0914781 -1.4255157 -0.0031232 -0.8139308 -0.0390492 -1.8291006 20 O -1.6885873 0.4942969 0.4141772 0.5471315 -2.4401077 -0.7111295 0.4407830 -0.6853601 -1.8291006 21 O -1.8012759 -0.6121923 0.4087676 -0.5593577 -2.3274192 0.7142528 0.3731478 0.7244093 -1.8291006 22 O -1.8012759 -0.6121923 -0.4087676 -0.5593577 -2.3274192 -0.7142528 -0.3731478 -0.7244093 -1.8291006 23 O -2.7031794 -0.0386435 0.8229449 -0.0914781 -1.4255157 -0.0031232 0.8139308 -0.0390492 -1.8291006 24 O -2.7031794 0.0386435 0.8229449 0.0914781 -1.4255157 0.0031232 0.8139308 0.0390492 -1.8291006 25 O -1.6885873 0.4942969 -0.4141772 0.5471315 -2.4401077 0.7111295 -0.4407830 0.6853601 -1.8291006 26 O -1.6885873 -0.4942969 0.4141772 -0.5471315 -2.4401077 0.7111295 0.4407830 0.6853601 -1.8291006 27 O -1.8012759 0.6121923 0.4087676 0.5593577 -2.3274192 -0.7142528 0.3731478 -0.7244093 -1.8291006 28 O -1.8012759 0.6121923 -0.4087676 0.5593577 -2.3274192 0.7142528 -0.3731478 0.7244093 -1.8291006 29 O -1.6885873 -0.4942969 -0.4141772 -0.5471315 -2.4401077 -0.7111295 -0.4407830 -0.6853601 -1.8291006 30 O -2.7031794 -0.0386435 -0.8229449 -0.0914781 -1.4255157 0.0031232 -0.8139308 0.0390492 -1.8291006 31 O -2.7031794 0.0386435 -0.8229449 0.0914781 -1.4255157 -0.0031232 -0.8139308 -0.0390492 -1.8291006 32 O -1.6885873 0.4942969 0.4141772 0.5471315 -2.4401077 -0.7111295 0.4407830 -0.6853601 -1.8291006 33 O -1.8012759 -0.6121923 0.4087676 -0.5593577 -2.3274192 0.7142528 0.3731478 0.7244093 -1.8291006 34 O -1.8012759 -0.6121923 -0.4087676 -0.5593577 -2.3274192 -0.7142528 -0.3731478 -0.7244093 -1.8291006 35 O -2.7031794 -0.0386435 0.8229449 -0.0914781 -1.4255157 -0.0031232 0.8139308 -0.0390492 -1.8291006 36 O -2.7031794 0.0386435 0.8229449 0.0914781 -1.4255157 0.0031232 0.8139308 0.0390492 -1.8291006 37 O -2.7031794 -0.0386435 -0.8229449 -0.0914781 -1.4255157 0.0031232 -0.8139308 0.0390492 -1.8291006 38 O -1.6885873 -0.4942969 -0.4141772 -0.5471315 -2.4401077 -0.7111295 -0.4407830 -0.6853601 -1.8291006 39 O -1.8012759 0.6121923 -0.4087676 0.5593577 -2.3274192 0.7142528 -0.3731478 0.7244093 -1.8291006 40 O -1.8012759 0.6121923 0.4087676 0.5593577 -2.3274192 -0.7142528 0.3731478 -0.7244093 -1.8291006 41 O -1.6885873 -0.4942969 0.4141772 -0.5471315 -2.4401077 0.7111295 0.4407830 0.6853601 -1.8291006 42 O -1.6885873 0.4942969 -0.4141772 0.5471315 -2.4401077 0.7111295 -0.4407830 0.6853601 -1.8291006 43 Si 3.0357953 0.0211823 0.1723551 0.0211823 3.0113362 -0.2985279 0.1433306 -0.2482558 3.1546103 44 Si 3.0357953 -0.0211823 0.1723551 -0.0211823 3.0113362 0.2985279 0.1433306 0.2482558 3.1546103 45 Si 2.9991066 0.0000000 -0.3447103 0.0000000 3.0480249 0.0000000 -0.2866611 0.0000000 3.1546103 46 Si 2.9991066 0.0000000 0.3447103 0.0000000 3.0480249 0.0000000 0.2866611 -0.0000000 3.1546103 47 Si 3.0357953 -0.0211823 -0.1723551 -0.0211823 3.0113362 -0.2985279 -0.1433306 -0.2482558 3.1546103 48 Si 3.0357953 0.0211823 -0.1723551 0.0211823 3.0113362 0.2985279 -0.1433306 0.2482558 3.1546103 49 Si 3.0357953 -0.0211823 -0.1723551 -0.0211823 3.0113362 -0.2985279 -0.1433306 -0.2482558 3.1546103 50 Si 3.0357953 0.0211823 0.1723551 0.0211823 3.0113362 -0.2985279 0.1433306 -0.2482558 3.1546103 51 Si 2.9991066 0.0000000 -0.3447103 0.0000000 3.0480249 0.0000000 -0.2866611 0.0000000 3.1546103 52 Si 2.9991066 0.0000000 0.3447103 0.0000000 3.0480249 0.0000000 0.2866611 -0.0000000 3.1546103 53 Si 3.0357953 0.0211823 -0.1723551 0.0211823 3.0113362 0.2985279 -0.1433306 0.2482558 3.1546103 54 Si 3.0357953 -0.0211823 0.1723551 -0.0211823 3.0113362 0.2985279 0.1433306 0.2482558 3.1546103 55 K 1.0846143 -0.0000000 0.0000000 0.0000000 1.0846143 0.0000000 0.0000000 -0.0000000 1.4520892 56 K 1.2794244 -0.0430872 -0.0429003 -0.0430872 1.2296715 -0.0743055 -0.0449202 -0.0778040 1.0140094 57 K 1.2794244 0.0430872 0.0429003 0.0430872 1.2296715 -0.0743055 0.0449202 -0.0778040 1.0140094 58 K 1.2047951 0.0000000 -0.0858006 0.0000000 1.3043008 0.0000000 -0.0898403 0.0000000 1.0140094 59 K 1.2047951 0.0000000 0.0858006 0.0000000 1.3043008 0.0000000 0.0898403 -0.0000000 1.0140094 60 K 1.2794244 0.0430872 -0.0429003 0.0430872 1.2296715 0.0743055 -0.0449202 0.0778040 1.0140094 61 K 1.2794244 -0.0430872 0.0429003 -0.0430872 1.2296715 0.0743055 0.0449202 0.0778040 1.0140094 62 K 1.0846143 -0.0000000 0.0000000 0.0000000 1.0846143 0.0000000 0.0000000 -0.0000000 1.4520892 63 K 1.0936443 -0.0119530 0.0000000 0.0119530 1.0936443 0.0000000 0.0000000 -0.0000000 1.3450250 64 K 1.0936443 -0.0119530 0.0000000 0.0119530 1.0936443 0.0000000 0.0000000 -0.0000000 1.3450250 65 K 1.0936443 0.0119530 0.0000000 -0.0119530 1.0936443 0.0000000 0.0000000 -0.0000000 1.3450250 66 K 1.0936443 0.0119530 0.0000000 -0.0119530 1.0936443 0.0000000 0.0000000 -0.0000000 1.3450250 67 K 1.2794244 0.0430872 0.0429003 0.0430872 1.2296715 -0.0743055 0.0449202 -0.0778040 1.0140094 68 K 1.2794244 -0.0430872 -0.0429003 -0.0430872 1.2296715 -0.0743055 -0.0449202 -0.0778040 1.0140094 69 K 1.2047951 0.0000000 0.0858006 0.0000000 1.3043008 0.0000000 0.0898403 -0.0000000 1.0140094 70 K 1.2047951 0.0000000 -0.0858006 0.0000000 1.3043008 0.0000000 -0.0898403 0.0000000 1.0140094 71 K 1.2794244 -0.0430872 0.0429003 -0.0430872 1.2296715 0.0743055 0.0449202 0.0778040 1.0140094 72 K 1.2794244 0.0430872 -0.0429003 0.0430872 1.2296715 0.0743055 -0.0449202 0.0778040 1.0140094 73 Dy 3.4067038 -0.0000000 0.0000000 -0.0000000 3.4067038 0.0000000 0.0000000 -0.0000000 4.1345561 74 Dy 4.1051105 -0.0000000 0.0000000 0.0000000 4.1051105 0.0000000 0.0000000 -0.0000000 3.9363494 75 Dy 4.1051105 -0.0000000 0.0000000 0.0000000 4.1051105 0.0000000 0.0000000 -0.0000000 3.9363494 76 Dy 4.1051105 -0.0000000 0.0000000 0.0000000 4.1051105 0.0000000 0.0000000 -0.0000000 3.9363494 77 Dy 4.1051105 -0.0000000 0.0000000 0.0000000 4.1051105 0.0000000 0.0000000 -0.0000000 3.9363494 78 Dy 3.4067038 -0.0000000 0.0000000 -0.0000000 3.4067038 0.0000000 0.0000000 -0.0000000 4.1345561 ---------------------------------------------------------------------------- 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: 234/234 Permutation basis: 27261/27261 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1252 Number of blocks in projector: 694 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 577 Use submatrix version of eigh solver. (1) Block: 577 / 577 (2) Block: 250 / 577 (2) 233 eigenvectors found. (2) Block: 500 / 577 (2) 235 eigenvectors found. (2) Block: 577 / 577 (2) 66 eigenvectors found. (2) Complementary block size: 43 (2) Compute compressed projector. (2) Use standard solver. (2) 26 eigenvectors found. (1) 560 eigenvectors found. (1) Complementary block size: 16 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 486 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 189 Use standard eigh solver. Tree of FC basis block matrices: - (1252, 1216), data: False |-- (189, 180), data: True |-- (486, 476), data: True |-- (577, 560), data: False |-- (577, 560), data: False |-- (577, 26), data: (577, 43) @ (43, 26) |-- (77, 66), data: True |-- (250, 235), data: True |-- (250, 233), data: True ----- Solver_atoms: 1 -- 78 / 78 Time (Solver_compr_matrix_reshape): 0.010 Solver_block: 100 / 400 - Time: 1.069 Solver_block: 200 / 400 - Time: 1.081 Solver_block: 300 / 400 - Time: 1.073 Solver_block: 400 / 400 - Time: 1.049 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 4.467 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 234/234 Permutation basis: 27261/27261 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1252 Number of blocks in projector: 694 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 577 Use submatrix version of eigh solver. (1) Block: 577 / 577 (2) Block: 250 / 577 (2) 233 eigenvectors found. (2) Block: 500 / 577 (2) 235 eigenvectors found. (2) Block: 577 / 577 (2) 66 eigenvectors found. (2) Complementary block size: 43 (2) Compute compressed projector. (2) Use standard solver. (2) 26 eigenvectors found. (1) 560 eigenvectors found. (1) Complementary block size: 16 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 486 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 189 Use standard eigh solver. Tree of FC basis block matrices: - (1252, 1216), data: False |-- (189, 180), data: True |-- (486, 476), data: True |-- (577, 560), data: False |-- (577, 560), data: False |-- (577, 26), data: (577, 43) @ (43, 26) |-- (77, 66), data: True |-- (250, 235), data: True |-- (250, 233), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 02:09:15]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 02:09:16]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mcm (193) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.870792686572059 0.000000000000000 0.000000000000000 b -4.935396343286030 8.548357222061052 0.000000000000000 c 0.000000000000000 0.000000000000000 14.367390970000001 Atomic positions (fractional): 1 O 0.40931488878048 0.40931488878048 0.75000000000000 15.999 2 O 0.00000000000000 0.40931488878048 0.25000000000000 15.999 3 O 0.40931488878048 0.00000000000000 0.25000000000000 15.999 4 O 0.59068511121952 0.00000000000000 0.75000000000000 15.999 5 O 0.00000000000000 0.59068511121952 0.75000000000000 15.999 6 O 0.59068511121952 0.59068511121952 0.25000000000000 15.999 7 O 0.00000000000000 0.82344643350799 0.85162496378111 15.999 8 O 0.17655356649201 0.17655356649201 0.85162496378111 15.999 9 O 0.82344643350799 0.00000000000000 0.85162496378111 15.999 10 O 0.17655356649201 0.00000000000000 0.35162496378111 15.999 11 O 0.17655356649201 0.17655356649201 0.64837503621889 15.999 12 O 0.00000000000000 0.17655356649201 0.35162496378111 15.999 13 O 0.82344643350799 0.82344643350799 0.35162496378111 15.999 14 O 0.00000000000000 0.17655356649201 0.14837503621889 15.999 15 O 0.17655356649201 0.00000000000000 0.14837503621889 15.999 16 O 0.82344643350799 0.00000000000000 0.64837503621889 15.999 17 O 0.00000000000000 0.82344643350799 0.64837503621889 15.999 18 O 0.82344643350799 0.82344643350799 0.14837503621889 15.999 19 O 0.47802996679974 0.32197072272366 0.90878567292730 15.999 20 O 0.67802927727634 0.15605924407607 0.90878567292730 15.999 21 O 0.84394075592393 0.52197003320026 0.90878567292730 15.999 22 O 0.15605924407607 0.47802996679974 0.40878567292730 15.999 23 O 0.15605924407607 0.67802927727634 0.59121432707270 15.999 24 O 0.52197003320026 0.67802927727634 0.40878567292730 15.999 25 O 0.32197072272366 0.84394075592393 0.40878567292730 15.999 26 O 0.47802996679974 0.15605924407607 0.09121432707270 15.999 27 O 0.67802927727634 0.52197003320026 0.09121432707270 15.999 28 O 0.32197072272366 0.47802996679974 0.59121432707270 15.999 29 O 0.52197003320026 0.84394075592393 0.59121432707270 15.999 30 O 0.84394075592393 0.32197072272366 0.09121432707270 15.999 31 O 0.52197003320026 0.67802927727634 0.09121432707270 15.999 32 O 0.32197072272366 0.84394075592393 0.09121432707270 15.999 33 O 0.15605924407607 0.47802996679974 0.09121432707270 15.999 34 O 0.84394075592393 0.52197003320026 0.59121432707270 15.999 35 O 0.84394075592393 0.32197072272366 0.40878567292730 15.999 36 O 0.47802996679974 0.32197072272366 0.59121432707270 15.999 37 O 0.15605924407607 0.67802927727634 0.90878567292730 15.999 38 O 0.47802996679974 0.15605924407607 0.40878567292730 15.999 39 O 0.67802927727634 0.52197003320026 0.40878567292730 15.999 40 O 0.32197072272366 0.47802996679974 0.90878567292730 15.999 41 O 0.52197003320026 0.84394075592393 0.90878567292730 15.999 42 O 0.67802927727634 0.15605924407607 0.59121432707270 15.999 43 Si 0.00000000000000 0.65834323156382 0.85725465325088 28.085 44 Si 0.34165676843618 0.34165676843618 0.85725465325088 28.085 45 Si 0.65834323156382 0.00000000000000 0.85725465325088 28.085 46 Si 0.34165676843618 0.00000000000000 0.35725465325088 28.085 47 Si 0.34165676843618 0.34165676843618 0.64274534674912 28.085 48 Si 0.00000000000000 0.34165676843618 0.35725465325088 28.085 49 Si 0.65834323156382 0.65834323156382 0.35725465325088 28.085 50 Si 0.00000000000000 0.34165676843618 0.14274534674912 28.085 51 Si 0.34165676843618 0.00000000000000 0.14274534674912 28.085 52 Si 0.65834323156382 0.00000000000000 0.64274534674912 28.085 53 Si 0.00000000000000 0.65834323156382 0.64274534674912 28.085 54 Si 0.65834323156382 0.65834323156382 0.14274534674912 28.085 55 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 56 K 0.33269139456788 0.33269139456788 0.09093552827692 39.098 57 K 0.00000000000000 0.33269139456788 0.59093552827692 39.098 58 K 0.33269139456788 0.00000000000000 0.59093552827692 39.098 59 K 0.66730860543212 0.00000000000000 0.09093552827692 39.098 60 K 0.00000000000000 0.66730860543212 0.09093552827692 39.098 61 K 0.33269139456788 0.33269139456788 0.40906447172308 39.098 62 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 63 K 0.66666666666667 0.33333333333333 0.75000000000000 39.098 64 K 0.33333333333333 0.66666666666667 0.25000000000000 39.098 65 K 0.33333333333333 0.66666666666667 0.75000000000000 39.098 66 K 0.66666666666667 0.33333333333333 0.25000000000000 39.098 67 K 0.00000000000000 0.66730860543212 0.40906447172308 39.098 68 K 0.66730860543212 0.66730860543212 0.90906447172308 39.098 69 K 0.33269139456788 0.00000000000000 0.90906447172308 39.098 70 K 0.66730860543212 0.00000000000000 0.40906447172308 39.098 71 K 0.66730860543212 0.66730860543212 0.59093552827692 39.098 72 K 0.00000000000000 0.33269139456788 0.90906447172308 39.098 73 Dy 0.00000000000000 0.00000000000000 0.75000000000000 162.500 74 Dy 0.66666666666667 0.33333333333333 0.00000000000000 162.500 75 Dy 0.33333333333333 0.66666666666667 0.50000000000000 162.500 76 Dy 0.33333333333333 0.66666666666667 0.00000000000000 162.500 77 Dy 0.66666666666667 0.33333333333333 0.50000000000000 162.500 78 Dy 0.00000000000000 0.00000000000000 0.25000000000000 162.500 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.870792686572059 0.000000000000000 0.000000000000000 b -4.935396343286030 8.548357222061052 0.000000000000000 c 0.000000000000000 0.000000000000000 14.367390970000001 Atomic positions (fractional): 1 O 0.40931488878048 0.40931488878048 0.75000000000000 15.999 > 1 2 O 0.00000000000000 0.40931488878048 0.25000000000000 15.999 > 2 3 O 0.40931488878048 0.00000000000000 0.25000000000000 15.999 > 3 4 O 0.59068511121952 0.00000000000000 0.75000000000000 15.999 > 4 5 O 0.00000000000000 0.59068511121952 0.75000000000000 15.999 > 5 6 O 0.59068511121952 0.59068511121952 0.25000000000000 15.999 > 6 7 O 0.00000000000000 0.82344643350799 0.85162496378111 15.999 > 7 8 O 0.17655356649201 0.17655356649201 0.85162496378111 15.999 > 8 9 O 0.82344643350799 0.00000000000000 0.85162496378111 15.999 > 9 10 O 0.17655356649201 0.00000000000000 0.35162496378111 15.999 > 10 11 O 0.17655356649201 0.17655356649201 0.64837503621889 15.999 > 11 12 O 0.00000000000000 0.17655356649201 0.35162496378111 15.999 > 12 13 O 0.82344643350799 0.82344643350799 0.35162496378111 15.999 > 13 14 O 0.00000000000000 0.17655356649201 0.14837503621889 15.999 > 14 15 O 0.17655356649201 0.00000000000000 0.14837503621889 15.999 > 15 16 O 0.82344643350799 0.00000000000000 0.64837503621889 15.999 > 16 17 O 0.00000000000000 0.82344643350799 0.64837503621889 15.999 > 17 18 O 0.82344643350799 0.82344643350799 0.14837503621889 15.999 > 18 19 O 0.47802996679974 0.32197072272366 0.90878567292730 15.999 > 19 20 O 0.67802927727634 0.15605924407607 0.90878567292730 15.999 > 20 21 O 0.84394075592393 0.52197003320026 0.90878567292730 15.999 > 21 22 O 0.15605924407607 0.47802996679974 0.40878567292730 15.999 > 22 23 O 0.15605924407607 0.67802927727634 0.59121432707270 15.999 > 23 24 O 0.52197003320026 0.67802927727634 0.40878567292730 15.999 > 24 25 O 0.32197072272366 0.84394075592393 0.40878567292730 15.999 > 25 26 O 0.47802996679974 0.15605924407607 0.09121432707270 15.999 > 26 27 O 0.67802927727634 0.52197003320026 0.09121432707270 15.999 > 27 28 O 0.32197072272366 0.47802996679974 0.59121432707270 15.999 > 28 29 O 0.52197003320026 0.84394075592393 0.59121432707270 15.999 > 29 30 O 0.84394075592393 0.32197072272366 0.09121432707270 15.999 > 30 31 O 0.52197003320026 0.67802927727634 0.09121432707270 15.999 > 31 32 O 0.32197072272366 0.84394075592393 0.09121432707270 15.999 > 32 33 O 0.15605924407607 0.47802996679974 0.09121432707270 15.999 > 33 34 O 0.84394075592393 0.52197003320026 0.59121432707270 15.999 > 34 35 O 0.84394075592393 0.32197072272366 0.40878567292730 15.999 > 35 36 O 0.47802996679974 0.32197072272366 0.59121432707270 15.999 > 36 37 O 0.15605924407607 0.67802927727634 0.90878567292730 15.999 > 37 38 O 0.47802996679974 0.15605924407607 0.40878567292730 15.999 > 38 39 O 0.67802927727634 0.52197003320026 0.40878567292730 15.999 > 39 40 O 0.32197072272366 0.47802996679974 0.90878567292730 15.999 > 40 41 O 0.52197003320026 0.84394075592393 0.90878567292730 15.999 > 41 42 O 0.67802927727634 0.15605924407607 0.59121432707270 15.999 > 42 43 Si 0.00000000000000 0.65834323156382 0.85725465325088 28.085 > 43 44 Si 0.34165676843618 0.34165676843618 0.85725465325088 28.085 > 44 45 Si 0.65834323156382 0.00000000000000 0.85725465325088 28.085 > 45 46 Si 0.34165676843618 0.00000000000000 0.35725465325088 28.085 > 46 47 Si 0.34165676843618 0.34165676843618 0.64274534674912 28.085 > 47 48 Si 0.00000000000000 0.34165676843618 0.35725465325088 28.085 > 48 49 Si 0.65834323156382 0.65834323156382 0.35725465325088 28.085 > 49 50 Si 0.00000000000000 0.34165676843618 0.14274534674912 28.085 > 50 51 Si 0.34165676843618 0.00000000000000 0.14274534674912 28.085 > 51 52 Si 0.65834323156382 0.00000000000000 0.64274534674912 28.085 > 52 53 Si 0.00000000000000 0.65834323156382 0.64274534674912 28.085 > 53 54 Si 0.65834323156382 0.65834323156382 0.14274534674912 28.085 > 54 55 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 55 56 K 0.33269139456788 0.33269139456788 0.09093552827692 39.098 > 56 57 K 0.00000000000000 0.33269139456788 0.59093552827692 39.098 > 57 58 K 0.33269139456788 0.00000000000000 0.59093552827692 39.098 > 58 59 K 0.66730860543212 0.00000000000000 0.09093552827692 39.098 > 59 60 K 0.00000000000000 0.66730860543212 0.09093552827692 39.098 > 60 61 K 0.33269139456788 0.33269139456788 0.40906447172308 39.098 > 61 62 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 62 63 K 0.66666666666667 0.33333333333333 0.75000000000000 39.098 > 63 64 K 0.33333333333333 0.66666666666667 0.25000000000000 39.098 > 64 65 K 0.33333333333333 0.66666666666667 0.75000000000000 39.098 > 65 66 K 0.66666666666667 0.33333333333333 0.25000000000000 39.098 > 66 67 K 0.00000000000000 0.66730860543212 0.40906447172308 39.098 > 67 68 K 0.66730860543212 0.66730860543212 0.90906447172308 39.098 > 68 69 K 0.33269139456788 0.00000000000000 0.90906447172308 39.098 > 69 70 K 0.66730860543212 0.00000000000000 0.40906447172308 39.098 > 70 71 K 0.66730860543212 0.66730860543212 0.59093552827692 39.098 > 71 72 K 0.00000000000000 0.33269139456788 0.90906447172308 39.098 > 72 73 Dy 0.00000000000000 0.00000000000000 0.75000000000000 162.500 > 73 74 Dy 0.66666666666667 0.33333333333333 0.00000000000000 162.500 > 74 75 Dy 0.33333333333333 0.66666666666667 0.50000000000000 162.500 > 75 76 Dy 0.33333333333333 0.66666666666667 0.00000000000000 162.500 > 76 77 Dy 0.66666666666667 0.33333333333333 0.50000000000000 162.500 > 77 78 Dy 0.00000000000000 0.00000000000000 0.25000000000000 162.500 > 78 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.8095998 -0.0000000 0.0000000 0.0000000 2.8095998 0.0000000 0.0000000 0.0000000 2.8081763 -------------------------- Born effective charges -------------------------- 1 O -1.2423368 -0.0527197 0.0000000 -0.0527197 -1.3032123 0.0000000 0.0000000 -0.0000000 -3.0136047 2 O -1.2423368 0.0527197 0.0000000 0.0527197 -1.3032123 0.0000000 0.0000000 -0.0000000 -3.0136047 3 O -1.3336500 0.0000000 0.0000000 0.0000000 -1.2118991 0.0000000 0.0000000 -0.0000000 -3.0136047 4 O -1.3336500 0.0000000 0.0000000 0.0000000 -1.2118991 0.0000000 0.0000000 -0.0000000 -3.0136047 5 O -1.2423368 0.0527197 0.0000000 0.0527197 -1.3032123 0.0000000 0.0000000 -0.0000000 -3.0136047 6 O -1.2423368 -0.0527197 0.0000000 -0.0527197 -1.3032123 0.0000000 0.0000000 -0.0000000 -3.0136047 7 O -1.6445574 0.6061229 -0.2486048 0.6061229 -2.3444478 0.4305962 -0.2435868 0.4219047 -1.6951816 8 O -1.6445574 -0.6061229 -0.2486048 -0.6061229 -2.3444478 -0.4305962 -0.2435868 -0.4219047 -1.6951816 9 O -2.6943930 0.0000000 0.4972097 -0.0000000 -1.2946122 0.0000000 0.4871736 -0.0000000 -1.6951816 10 O -2.6943930 0.0000000 -0.4972097 -0.0000000 -1.2946122 0.0000000 -0.4871736 0.0000000 -1.6951816 11 O -1.6445574 -0.6061229 0.2486048 -0.6061229 -2.3444478 0.4305962 0.2435868 0.4219047 -1.6951816 12 O -1.6445574 0.6061229 0.2486048 0.6061229 -2.3444478 -0.4305962 0.2435868 -0.4219047 -1.6951816 13 O -1.6445574 -0.6061229 0.2486048 -0.6061229 -2.3444478 0.4305962 0.2435868 0.4219047 -1.6951816 14 O -1.6445574 0.6061229 -0.2486048 0.6061229 -2.3444478 0.4305962 -0.2435868 0.4219047 -1.6951816 15 O -2.6943930 0.0000000 0.4972097 -0.0000000 -1.2946122 0.0000000 0.4871736 -0.0000000 -1.6951816 16 O -2.6943930 0.0000000 -0.4972097 -0.0000000 -1.2946122 0.0000000 -0.4871736 0.0000000 -1.6951816 17 O -1.6445574 0.6061229 0.2486048 0.6061229 -2.3444478 -0.4305962 0.2435868 -0.4219047 -1.6951816 18 O -1.6445574 -0.6061229 -0.2486048 -0.6061229 -2.3444478 -0.4305962 -0.2435868 -0.4219047 -1.6951816 19 O -2.7031794 0.0386435 -0.8229449 0.0914781 -1.4255157 -0.0031232 -0.8139308 -0.0390492 -1.8291006 20 O -1.6885873 0.4942969 0.4141772 0.5471315 -2.4401077 -0.7111295 0.4407830 -0.6853601 -1.8291006 21 O -1.8012759 -0.6121923 0.4087676 -0.5593577 -2.3274192 0.7142528 0.3731478 0.7244093 -1.8291006 22 O -1.8012759 -0.6121923 -0.4087676 -0.5593577 -2.3274192 -0.7142528 -0.3731478 -0.7244093 -1.8291006 23 O -2.7031794 -0.0386435 0.8229449 -0.0914781 -1.4255157 -0.0031232 0.8139308 -0.0390492 -1.8291006 24 O -2.7031794 0.0386435 0.8229449 0.0914781 -1.4255157 0.0031232 0.8139308 0.0390492 -1.8291006 25 O -1.6885873 0.4942969 -0.4141772 0.5471315 -2.4401077 0.7111295 -0.4407830 0.6853601 -1.8291006 26 O -1.6885873 -0.4942969 0.4141772 -0.5471315 -2.4401077 0.7111295 0.4407830 0.6853601 -1.8291006 27 O -1.8012759 0.6121923 0.4087676 0.5593577 -2.3274192 -0.7142528 0.3731478 -0.7244093 -1.8291006 28 O -1.8012759 0.6121923 -0.4087676 0.5593577 -2.3274192 0.7142528 -0.3731478 0.7244093 -1.8291006 29 O -1.6885873 -0.4942969 -0.4141772 -0.5471315 -2.4401077 -0.7111295 -0.4407830 -0.6853601 -1.8291006 30 O -2.7031794 -0.0386435 -0.8229449 -0.0914781 -1.4255157 0.0031232 -0.8139308 0.0390492 -1.8291006 31 O -2.7031794 0.0386435 -0.8229449 0.0914781 -1.4255157 -0.0031232 -0.8139308 -0.0390492 -1.8291006 32 O -1.6885873 0.4942969 0.4141772 0.5471315 -2.4401077 -0.7111295 0.4407830 -0.6853601 -1.8291006 33 O -1.8012759 -0.6121923 0.4087676 -0.5593577 -2.3274192 0.7142528 0.3731478 0.7244093 -1.8291006 34 O -1.8012759 -0.6121923 -0.4087676 -0.5593577 -2.3274192 -0.7142528 -0.3731478 -0.7244093 -1.8291006 35 O -2.7031794 -0.0386435 0.8229449 -0.0914781 -1.4255157 -0.0031232 0.8139308 -0.0390492 -1.8291006 36 O -2.7031794 0.0386435 0.8229449 0.0914781 -1.4255157 0.0031232 0.8139308 0.0390492 -1.8291006 37 O -2.7031794 -0.0386435 -0.8229449 -0.0914781 -1.4255157 0.0031232 -0.8139308 0.0390492 -1.8291006 38 O -1.6885873 -0.4942969 -0.4141772 -0.5471315 -2.4401077 -0.7111295 -0.4407830 -0.6853601 -1.8291006 39 O -1.8012759 0.6121923 -0.4087676 0.5593577 -2.3274192 0.7142528 -0.3731478 0.7244093 -1.8291006 40 O -1.8012759 0.6121923 0.4087676 0.5593577 -2.3274192 -0.7142528 0.3731478 -0.7244093 -1.8291006 41 O -1.6885873 -0.4942969 0.4141772 -0.5471315 -2.4401077 0.7111295 0.4407830 0.6853601 -1.8291006 42 O -1.6885873 0.4942969 -0.4141772 0.5471315 -2.4401077 0.7111295 -0.4407830 0.6853601 -1.8291006 43 Si 3.0357953 0.0211823 0.1723551 0.0211823 3.0113362 -0.2985279 0.1433306 -0.2482558 3.1546103 44 Si 3.0357953 -0.0211823 0.1723551 -0.0211823 3.0113362 0.2985279 0.1433306 0.2482558 3.1546103 45 Si 2.9991066 0.0000000 -0.3447103 0.0000000 3.0480249 0.0000000 -0.2866611 0.0000000 3.1546103 46 Si 2.9991066 0.0000000 0.3447103 0.0000000 3.0480249 0.0000000 0.2866611 -0.0000000 3.1546103 47 Si 3.0357953 -0.0211823 -0.1723551 -0.0211823 3.0113362 -0.2985279 -0.1433306 -0.2482558 3.1546103 48 Si 3.0357953 0.0211823 -0.1723551 0.0211823 3.0113362 0.2985279 -0.1433306 0.2482558 3.1546103 49 Si 3.0357953 -0.0211823 -0.1723551 -0.0211823 3.0113362 -0.2985279 -0.1433306 -0.2482558 3.1546103 50 Si 3.0357953 0.0211823 0.1723551 0.0211823 3.0113362 -0.2985279 0.1433306 -0.2482558 3.1546103 51 Si 2.9991066 0.0000000 -0.3447103 0.0000000 3.0480249 0.0000000 -0.2866611 0.0000000 3.1546103 52 Si 2.9991066 0.0000000 0.3447103 0.0000000 3.0480249 0.0000000 0.2866611 -0.0000000 3.1546103 53 Si 3.0357953 0.0211823 -0.1723551 0.0211823 3.0113362 0.2985279 -0.1433306 0.2482558 3.1546103 54 Si 3.0357953 -0.0211823 0.1723551 -0.0211823 3.0113362 0.2985279 0.1433306 0.2482558 3.1546103 55 K 1.0846143 -0.0000000 0.0000000 0.0000000 1.0846143 0.0000000 0.0000000 -0.0000000 1.4520892 56 K 1.2794244 -0.0430872 -0.0429003 -0.0430872 1.2296715 -0.0743055 -0.0449202 -0.0778040 1.0140094 57 K 1.2794244 0.0430872 0.0429003 0.0430872 1.2296715 -0.0743055 0.0449202 -0.0778040 1.0140094 58 K 1.2047951 0.0000000 -0.0858006 0.0000000 1.3043008 0.0000000 -0.0898403 0.0000000 1.0140094 59 K 1.2047951 0.0000000 0.0858006 0.0000000 1.3043008 0.0000000 0.0898403 -0.0000000 1.0140094 60 K 1.2794244 0.0430872 -0.0429003 0.0430872 1.2296715 0.0743055 -0.0449202 0.0778040 1.0140094 61 K 1.2794244 -0.0430872 0.0429003 -0.0430872 1.2296715 0.0743055 0.0449202 0.0778040 1.0140094 62 K 1.0846143 -0.0000000 0.0000000 0.0000000 1.0846143 0.0000000 0.0000000 -0.0000000 1.4520892 63 K 1.0936443 -0.0119530 0.0000000 0.0119530 1.0936443 0.0000000 0.0000000 -0.0000000 1.3450250 64 K 1.0936443 -0.0119530 0.0000000 0.0119530 1.0936443 0.0000000 0.0000000 -0.0000000 1.3450250 65 K 1.0936443 0.0119530 0.0000000 -0.0119530 1.0936443 0.0000000 0.0000000 -0.0000000 1.3450250 66 K 1.0936443 0.0119530 0.0000000 -0.0119530 1.0936443 0.0000000 0.0000000 -0.0000000 1.3450250 67 K 1.2794244 0.0430872 0.0429003 0.0430872 1.2296715 -0.0743055 0.0449202 -0.0778040 1.0140094 68 K 1.2794244 -0.0430872 -0.0429003 -0.0430872 1.2296715 -0.0743055 -0.0449202 -0.0778040 1.0140094 69 K 1.2047951 0.0000000 0.0858006 0.0000000 1.3043008 0.0000000 0.0898403 -0.0000000 1.0140094 70 K 1.2047951 0.0000000 -0.0858006 0.0000000 1.3043008 0.0000000 -0.0898403 0.0000000 1.0140094 71 K 1.2794244 -0.0430872 0.0429003 -0.0430872 1.2296715 0.0743055 0.0449202 0.0778040 1.0140094 72 K 1.2794244 0.0430872 -0.0429003 0.0430872 1.2296715 0.0743055 -0.0449202 0.0778040 1.0140094 73 Dy 3.4067038 -0.0000000 0.0000000 -0.0000000 3.4067038 0.0000000 0.0000000 -0.0000000 4.1345561 74 Dy 4.1051105 -0.0000000 0.0000000 0.0000000 4.1051105 0.0000000 0.0000000 -0.0000000 3.9363494 75 Dy 4.1051105 -0.0000000 0.0000000 0.0000000 4.1051105 0.0000000 0.0000000 -0.0000000 3.9363494 76 Dy 4.1051105 -0.0000000 0.0000000 0.0000000 4.1051105 0.0000000 0.0000000 -0.0000000 3.9363494 77 Dy 4.1051105 -0.0000000 0.0000000 0.0000000 4.1051105 0.0000000 0.0000000 -0.0000000 3.9363494 78 Dy 3.4067038 -0.0000000 0.0000000 -0.0000000 3.4067038 0.0000000 0.0000000 -0.0000000 4.1345561 ---------------------------------------------------------------------------- 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[ 7, 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[ 19, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 43, 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[ 55, 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[ 56, 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[ 63, 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[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 74, 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] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 02:09:35]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 02:09:35]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mcm (193) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.870792686572059 0.000000000000000 0.000000000000000 b -4.935396343286030 8.548357222061052 0.000000000000000 c 0.000000000000000 0.000000000000000 14.367390970000001 Atomic positions (fractional): 1 O 0.40931488878048 0.40931488878048 0.75000000000000 15.999 2 O 0.00000000000000 0.40931488878048 0.25000000000000 15.999 3 O 0.40931488878048 0.00000000000000 0.25000000000000 15.999 4 O 0.59068511121952 0.00000000000000 0.75000000000000 15.999 5 O 0.00000000000000 0.59068511121952 0.75000000000000 15.999 6 O 0.59068511121952 0.59068511121952 0.25000000000000 15.999 7 O 0.00000000000000 0.82344643350799 0.85162496378111 15.999 8 O 0.17655356649201 0.17655356649201 0.85162496378111 15.999 9 O 0.82344643350799 0.00000000000000 0.85162496378111 15.999 10 O 0.17655356649201 0.00000000000000 0.35162496378111 15.999 11 O 0.17655356649201 0.17655356649201 0.64837503621889 15.999 12 O 0.00000000000000 0.17655356649201 0.35162496378111 15.999 13 O 0.82344643350799 0.82344643350799 0.35162496378111 15.999 14 O 0.00000000000000 0.17655356649201 0.14837503621889 15.999 15 O 0.17655356649201 0.00000000000000 0.14837503621889 15.999 16 O 0.82344643350799 0.00000000000000 0.64837503621889 15.999 17 O 0.00000000000000 0.82344643350799 0.64837503621889 15.999 18 O 0.82344643350799 0.82344643350799 0.14837503621889 15.999 19 O 0.47802996679974 0.32197072272366 0.90878567292730 15.999 20 O 0.67802927727634 0.15605924407607 0.90878567292730 15.999 21 O 0.84394075592393 0.52197003320026 0.90878567292730 15.999 22 O 0.15605924407607 0.47802996679974 0.40878567292730 15.999 23 O 0.15605924407607 0.67802927727634 0.59121432707270 15.999 24 O 0.52197003320026 0.67802927727634 0.40878567292730 15.999 25 O 0.32197072272366 0.84394075592393 0.40878567292730 15.999 26 O 0.47802996679974 0.15605924407607 0.09121432707270 15.999 27 O 0.67802927727634 0.52197003320026 0.09121432707270 15.999 28 O 0.32197072272366 0.47802996679974 0.59121432707270 15.999 29 O 0.52197003320026 0.84394075592393 0.59121432707270 15.999 30 O 0.84394075592393 0.32197072272366 0.09121432707270 15.999 31 O 0.52197003320026 0.67802927727634 0.09121432707270 15.999 32 O 0.32197072272366 0.84394075592393 0.09121432707270 15.999 33 O 0.15605924407607 0.47802996679974 0.09121432707270 15.999 34 O 0.84394075592393 0.52197003320026 0.59121432707270 15.999 35 O 0.84394075592393 0.32197072272366 0.40878567292730 15.999 36 O 0.47802996679974 0.32197072272366 0.59121432707270 15.999 37 O 0.15605924407607 0.67802927727634 0.90878567292730 15.999 38 O 0.47802996679974 0.15605924407607 0.40878567292730 15.999 39 O 0.67802927727634 0.52197003320026 0.40878567292730 15.999 40 O 0.32197072272366 0.47802996679974 0.90878567292730 15.999 41 O 0.52197003320026 0.84394075592393 0.90878567292730 15.999 42 O 0.67802927727634 0.15605924407607 0.59121432707270 15.999 43 Si 0.00000000000000 0.65834323156382 0.85725465325088 28.085 44 Si 0.34165676843618 0.34165676843618 0.85725465325088 28.085 45 Si 0.65834323156382 0.00000000000000 0.85725465325088 28.085 46 Si 0.34165676843618 0.00000000000000 0.35725465325088 28.085 47 Si 0.34165676843618 0.34165676843618 0.64274534674912 28.085 48 Si 0.00000000000000 0.34165676843618 0.35725465325088 28.085 49 Si 0.65834323156382 0.65834323156382 0.35725465325088 28.085 50 Si 0.00000000000000 0.34165676843618 0.14274534674912 28.085 51 Si 0.34165676843618 0.00000000000000 0.14274534674912 28.085 52 Si 0.65834323156382 0.00000000000000 0.64274534674912 28.085 53 Si 0.00000000000000 0.65834323156382 0.64274534674912 28.085 54 Si 0.65834323156382 0.65834323156382 0.14274534674912 28.085 55 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 56 K 0.33269139456788 0.33269139456788 0.09093552827692 39.098 57 K 0.00000000000000 0.33269139456788 0.59093552827692 39.098 58 K 0.33269139456788 0.00000000000000 0.59093552827692 39.098 59 K 0.66730860543212 0.00000000000000 0.09093552827692 39.098 60 K 0.00000000000000 0.66730860543212 0.09093552827692 39.098 61 K 0.33269139456788 0.33269139456788 0.40906447172308 39.098 62 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 63 K 0.66666666666667 0.33333333333333 0.75000000000000 39.098 64 K 0.33333333333333 0.66666666666667 0.25000000000000 39.098 65 K 0.33333333333333 0.66666666666667 0.75000000000000 39.098 66 K 0.66666666666667 0.33333333333333 0.25000000000000 39.098 67 K 0.00000000000000 0.66730860543212 0.40906447172308 39.098 68 K 0.66730860543212 0.66730860543212 0.90906447172308 39.098 69 K 0.33269139456788 0.00000000000000 0.90906447172308 39.098 70 K 0.66730860543212 0.00000000000000 0.40906447172308 39.098 71 K 0.66730860543212 0.66730860543212 0.59093552827692 39.098 72 K 0.00000000000000 0.33269139456788 0.90906447172308 39.098 73 Dy 0.00000000000000 0.00000000000000 0.75000000000000 162.500 74 Dy 0.66666666666667 0.33333333333333 0.00000000000000 162.500 75 Dy 0.33333333333333 0.66666666666667 0.50000000000000 162.500 76 Dy 0.33333333333333 0.66666666666667 0.00000000000000 162.500 77 Dy 0.66666666666667 0.33333333333333 0.50000000000000 162.500 78 Dy 0.00000000000000 0.00000000000000 0.25000000000000 162.500 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.870792686572059 0.000000000000000 0.000000000000000 b -4.935396343286030 8.548357222061052 0.000000000000000 c 0.000000000000000 0.000000000000000 14.367390970000001 Atomic positions (fractional): 1 O 0.40931488878048 0.40931488878048 0.75000000000000 15.999 > 1 2 O 0.00000000000000 0.40931488878048 0.25000000000000 15.999 > 2 3 O 0.40931488878048 0.00000000000000 0.25000000000000 15.999 > 3 4 O 0.59068511121952 0.00000000000000 0.75000000000000 15.999 > 4 5 O 0.00000000000000 0.59068511121952 0.75000000000000 15.999 > 5 6 O 0.59068511121952 0.59068511121952 0.25000000000000 15.999 > 6 7 O 0.00000000000000 0.82344643350799 0.85162496378111 15.999 > 7 8 O 0.17655356649201 0.17655356649201 0.85162496378111 15.999 > 8 9 O 0.82344643350799 0.00000000000000 0.85162496378111 15.999 > 9 10 O 0.17655356649201 0.00000000000000 0.35162496378111 15.999 > 10 11 O 0.17655356649201 0.17655356649201 0.64837503621889 15.999 > 11 12 O 0.00000000000000 0.17655356649201 0.35162496378111 15.999 > 12 13 O 0.82344643350799 0.82344643350799 0.35162496378111 15.999 > 13 14 O 0.00000000000000 0.17655356649201 0.14837503621889 15.999 > 14 15 O 0.17655356649201 0.00000000000000 0.14837503621889 15.999 > 15 16 O 0.82344643350799 0.00000000000000 0.64837503621889 15.999 > 16 17 O 0.00000000000000 0.82344643350799 0.64837503621889 15.999 > 17 18 O 0.82344643350799 0.82344643350799 0.14837503621889 15.999 > 18 19 O 0.47802996679974 0.32197072272366 0.90878567292730 15.999 > 19 20 O 0.67802927727634 0.15605924407607 0.90878567292730 15.999 > 20 21 O 0.84394075592393 0.52197003320026 0.90878567292730 15.999 > 21 22 O 0.15605924407607 0.47802996679974 0.40878567292730 15.999 > 22 23 O 0.15605924407607 0.67802927727634 0.59121432707270 15.999 > 23 24 O 0.52197003320026 0.67802927727634 0.40878567292730 15.999 > 24 25 O 0.32197072272366 0.84394075592393 0.40878567292730 15.999 > 25 26 O 0.47802996679974 0.15605924407607 0.09121432707270 15.999 > 26 27 O 0.67802927727634 0.52197003320026 0.09121432707270 15.999 > 27 28 O 0.32197072272366 0.47802996679974 0.59121432707270 15.999 > 28 29 O 0.52197003320026 0.84394075592393 0.59121432707270 15.999 > 29 30 O 0.84394075592393 0.32197072272366 0.09121432707270 15.999 > 30 31 O 0.52197003320026 0.67802927727634 0.09121432707270 15.999 > 31 32 O 0.32197072272366 0.84394075592393 0.09121432707270 15.999 > 32 33 O 0.15605924407607 0.47802996679974 0.09121432707270 15.999 > 33 34 O 0.84394075592393 0.52197003320026 0.59121432707270 15.999 > 34 35 O 0.84394075592393 0.32197072272366 0.40878567292730 15.999 > 35 36 O 0.47802996679974 0.32197072272366 0.59121432707270 15.999 > 36 37 O 0.15605924407607 0.67802927727634 0.90878567292730 15.999 > 37 38 O 0.47802996679974 0.15605924407607 0.40878567292730 15.999 > 38 39 O 0.67802927727634 0.52197003320026 0.40878567292730 15.999 > 39 40 O 0.32197072272366 0.47802996679974 0.90878567292730 15.999 > 40 41 O 0.52197003320026 0.84394075592393 0.90878567292730 15.999 > 41 42 O 0.67802927727634 0.15605924407607 0.59121432707270 15.999 > 42 43 Si 0.00000000000000 0.65834323156382 0.85725465325088 28.085 > 43 44 Si 0.34165676843618 0.34165676843618 0.85725465325088 28.085 > 44 45 Si 0.65834323156382 0.00000000000000 0.85725465325088 28.085 > 45 46 Si 0.34165676843618 0.00000000000000 0.35725465325088 28.085 > 46 47 Si 0.34165676843618 0.34165676843618 0.64274534674912 28.085 > 47 48 Si 0.00000000000000 0.34165676843618 0.35725465325088 28.085 > 48 49 Si 0.65834323156382 0.65834323156382 0.35725465325088 28.085 > 49 50 Si 0.00000000000000 0.34165676843618 0.14274534674912 28.085 > 50 51 Si 0.34165676843618 0.00000000000000 0.14274534674912 28.085 > 51 52 Si 0.65834323156382 0.00000000000000 0.64274534674912 28.085 > 52 53 Si 0.00000000000000 0.65834323156382 0.64274534674912 28.085 > 53 54 Si 0.65834323156382 0.65834323156382 0.14274534674912 28.085 > 54 55 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 55 56 K 0.33269139456788 0.33269139456788 0.09093552827692 39.098 > 56 57 K 0.00000000000000 0.33269139456788 0.59093552827692 39.098 > 57 58 K 0.33269139456788 0.00000000000000 0.59093552827692 39.098 > 58 59 K 0.66730860543212 0.00000000000000 0.09093552827692 39.098 > 59 60 K 0.00000000000000 0.66730860543212 0.09093552827692 39.098 > 60 61 K 0.33269139456788 0.33269139456788 0.40906447172308 39.098 > 61 62 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 62 63 K 0.66666666666667 0.33333333333333 0.75000000000000 39.098 > 63 64 K 0.33333333333333 0.66666666666667 0.25000000000000 39.098 > 64 65 K 0.33333333333333 0.66666666666667 0.75000000000000 39.098 > 65 66 K 0.66666666666667 0.33333333333333 0.25000000000000 39.098 > 66 67 K 0.00000000000000 0.66730860543212 0.40906447172308 39.098 > 67 68 K 0.66730860543212 0.66730860543212 0.90906447172308 39.098 > 68 69 K 0.33269139456788 0.00000000000000 0.90906447172308 39.098 > 69 70 K 0.66730860543212 0.00000000000000 0.40906447172308 39.098 > 70 71 K 0.66730860543212 0.66730860543212 0.59093552827692 39.098 > 71 72 K 0.00000000000000 0.33269139456788 0.90906447172308 39.098 > 72 73 Dy 0.00000000000000 0.00000000000000 0.75000000000000 162.500 > 73 74 Dy 0.66666666666667 0.33333333333333 0.00000000000000 162.500 > 74 75 Dy 0.33333333333333 0.66666666666667 0.50000000000000 162.500 > 75 76 Dy 0.33333333333333 0.66666666666667 0.00000000000000 162.500 > 76 77 Dy 0.66666666666667 0.33333333333333 0.50000000000000 162.500 > 77 78 Dy 0.00000000000000 0.00000000000000 0.25000000000000 162.500 > 78 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.8095998 -0.0000000 0.0000000 0.0000000 2.8095998 0.0000000 0.0000000 0.0000000 2.8081763 -------------------------- Born effective charges -------------------------- 1 O -1.2423368 -0.0527197 0.0000000 -0.0527197 -1.3032123 0.0000000 0.0000000 -0.0000000 -3.0136047 2 O -1.2423368 0.0527197 0.0000000 0.0527197 -1.3032123 0.0000000 0.0000000 -0.0000000 -3.0136047 3 O -1.3336500 0.0000000 0.0000000 0.0000000 -1.2118991 0.0000000 0.0000000 -0.0000000 -3.0136047 4 O -1.3336500 0.0000000 0.0000000 0.0000000 -1.2118991 0.0000000 0.0000000 -0.0000000 -3.0136047 5 O -1.2423368 0.0527197 0.0000000 0.0527197 -1.3032123 0.0000000 0.0000000 -0.0000000 -3.0136047 6 O -1.2423368 -0.0527197 0.0000000 -0.0527197 -1.3032123 0.0000000 0.0000000 -0.0000000 -3.0136047 7 O -1.6445574 0.6061229 -0.2486048 0.6061229 -2.3444478 0.4305962 -0.2435868 0.4219047 -1.6951816 8 O -1.6445574 -0.6061229 -0.2486048 -0.6061229 -2.3444478 -0.4305962 -0.2435868 -0.4219047 -1.6951816 9 O -2.6943930 0.0000000 0.4972097 -0.0000000 -1.2946122 0.0000000 0.4871736 -0.0000000 -1.6951816 10 O -2.6943930 0.0000000 -0.4972097 -0.0000000 -1.2946122 0.0000000 -0.4871736 0.0000000 -1.6951816 11 O -1.6445574 -0.6061229 0.2486048 -0.6061229 -2.3444478 0.4305962 0.2435868 0.4219047 -1.6951816 12 O -1.6445574 0.6061229 0.2486048 0.6061229 -2.3444478 -0.4305962 0.2435868 -0.4219047 -1.6951816 13 O -1.6445574 -0.6061229 0.2486048 -0.6061229 -2.3444478 0.4305962 0.2435868 0.4219047 -1.6951816 14 O -1.6445574 0.6061229 -0.2486048 0.6061229 -2.3444478 0.4305962 -0.2435868 0.4219047 -1.6951816 15 O -2.6943930 0.0000000 0.4972097 -0.0000000 -1.2946122 0.0000000 0.4871736 -0.0000000 -1.6951816 16 O -2.6943930 0.0000000 -0.4972097 -0.0000000 -1.2946122 0.0000000 -0.4871736 0.0000000 -1.6951816 17 O -1.6445574 0.6061229 0.2486048 0.6061229 -2.3444478 -0.4305962 0.2435868 -0.4219047 -1.6951816 18 O -1.6445574 -0.6061229 -0.2486048 -0.6061229 -2.3444478 -0.4305962 -0.2435868 -0.4219047 -1.6951816 19 O -2.7031794 0.0386435 -0.8229449 0.0914781 -1.4255157 -0.0031232 -0.8139308 -0.0390492 -1.8291006 20 O -1.6885873 0.4942969 0.4141772 0.5471315 -2.4401077 -0.7111295 0.4407830 -0.6853601 -1.8291006 21 O -1.8012759 -0.6121923 0.4087676 -0.5593577 -2.3274192 0.7142528 0.3731478 0.7244093 -1.8291006 22 O -1.8012759 -0.6121923 -0.4087676 -0.5593577 -2.3274192 -0.7142528 -0.3731478 -0.7244093 -1.8291006 23 O -2.7031794 -0.0386435 0.8229449 -0.0914781 -1.4255157 -0.0031232 0.8139308 -0.0390492 -1.8291006 24 O -2.7031794 0.0386435 0.8229449 0.0914781 -1.4255157 0.0031232 0.8139308 0.0390492 -1.8291006 25 O -1.6885873 0.4942969 -0.4141772 0.5471315 -2.4401077 0.7111295 -0.4407830 0.6853601 -1.8291006 26 O -1.6885873 -0.4942969 0.4141772 -0.5471315 -2.4401077 0.7111295 0.4407830 0.6853601 -1.8291006 27 O -1.8012759 0.6121923 0.4087676 0.5593577 -2.3274192 -0.7142528 0.3731478 -0.7244093 -1.8291006 28 O -1.8012759 0.6121923 -0.4087676 0.5593577 -2.3274192 0.7142528 -0.3731478 0.7244093 -1.8291006 29 O -1.6885873 -0.4942969 -0.4141772 -0.5471315 -2.4401077 -0.7111295 -0.4407830 -0.6853601 -1.8291006 30 O -2.7031794 -0.0386435 -0.8229449 -0.0914781 -1.4255157 0.0031232 -0.8139308 0.0390492 -1.8291006 31 O -2.7031794 0.0386435 -0.8229449 0.0914781 -1.4255157 -0.0031232 -0.8139308 -0.0390492 -1.8291006 32 O -1.6885873 0.4942969 0.4141772 0.5471315 -2.4401077 -0.7111295 0.4407830 -0.6853601 -1.8291006 33 O -1.8012759 -0.6121923 0.4087676 -0.5593577 -2.3274192 0.7142528 0.3731478 0.7244093 -1.8291006 34 O -1.8012759 -0.6121923 -0.4087676 -0.5593577 -2.3274192 -0.7142528 -0.3731478 -0.7244093 -1.8291006 35 O -2.7031794 -0.0386435 0.8229449 -0.0914781 -1.4255157 -0.0031232 0.8139308 -0.0390492 -1.8291006 36 O -2.7031794 0.0386435 0.8229449 0.0914781 -1.4255157 0.0031232 0.8139308 0.0390492 -1.8291006 37 O -2.7031794 -0.0386435 -0.8229449 -0.0914781 -1.4255157 0.0031232 -0.8139308 0.0390492 -1.8291006 38 O -1.6885873 -0.4942969 -0.4141772 -0.5471315 -2.4401077 -0.7111295 -0.4407830 -0.6853601 -1.8291006 39 O -1.8012759 0.6121923 -0.4087676 0.5593577 -2.3274192 0.7142528 -0.3731478 0.7244093 -1.8291006 40 O -1.8012759 0.6121923 0.4087676 0.5593577 -2.3274192 -0.7142528 0.3731478 -0.7244093 -1.8291006 41 O -1.6885873 -0.4942969 0.4141772 -0.5471315 -2.4401077 0.7111295 0.4407830 0.6853601 -1.8291006 42 O -1.6885873 0.4942969 -0.4141772 0.5471315 -2.4401077 0.7111295 -0.4407830 0.6853601 -1.8291006 43 Si 3.0357953 0.0211823 0.1723551 0.0211823 3.0113362 -0.2985279 0.1433306 -0.2482558 3.1546103 44 Si 3.0357953 -0.0211823 0.1723551 -0.0211823 3.0113362 0.2985279 0.1433306 0.2482558 3.1546103 45 Si 2.9991066 0.0000000 -0.3447103 0.0000000 3.0480249 0.0000000 -0.2866611 0.0000000 3.1546103 46 Si 2.9991066 0.0000000 0.3447103 0.0000000 3.0480249 0.0000000 0.2866611 -0.0000000 3.1546103 47 Si 3.0357953 -0.0211823 -0.1723551 -0.0211823 3.0113362 -0.2985279 -0.1433306 -0.2482558 3.1546103 48 Si 3.0357953 0.0211823 -0.1723551 0.0211823 3.0113362 0.2985279 -0.1433306 0.2482558 3.1546103 49 Si 3.0357953 -0.0211823 -0.1723551 -0.0211823 3.0113362 -0.2985279 -0.1433306 -0.2482558 3.1546103 50 Si 3.0357953 0.0211823 0.1723551 0.0211823 3.0113362 -0.2985279 0.1433306 -0.2482558 3.1546103 51 Si 2.9991066 0.0000000 -0.3447103 0.0000000 3.0480249 0.0000000 -0.2866611 0.0000000 3.1546103 52 Si 2.9991066 0.0000000 0.3447103 0.0000000 3.0480249 0.0000000 0.2866611 -0.0000000 3.1546103 53 Si 3.0357953 0.0211823 -0.1723551 0.0211823 3.0113362 0.2985279 -0.1433306 0.2482558 3.1546103 54 Si 3.0357953 -0.0211823 0.1723551 -0.0211823 3.0113362 0.2985279 0.1433306 0.2482558 3.1546103 55 K 1.0846143 -0.0000000 0.0000000 0.0000000 1.0846143 0.0000000 0.0000000 -0.0000000 1.4520892 56 K 1.2794244 -0.0430872 -0.0429003 -0.0430872 1.2296715 -0.0743055 -0.0449202 -0.0778040 1.0140094 57 K 1.2794244 0.0430872 0.0429003 0.0430872 1.2296715 -0.0743055 0.0449202 -0.0778040 1.0140094 58 K 1.2047951 0.0000000 -0.0858006 0.0000000 1.3043008 0.0000000 -0.0898403 0.0000000 1.0140094 59 K 1.2047951 0.0000000 0.0858006 0.0000000 1.3043008 0.0000000 0.0898403 -0.0000000 1.0140094 60 K 1.2794244 0.0430872 -0.0429003 0.0430872 1.2296715 0.0743055 -0.0449202 0.0778040 1.0140094 61 K 1.2794244 -0.0430872 0.0429003 -0.0430872 1.2296715 0.0743055 0.0449202 0.0778040 1.0140094 62 K 1.0846143 -0.0000000 0.0000000 0.0000000 1.0846143 0.0000000 0.0000000 -0.0000000 1.4520892 63 K 1.0936443 -0.0119530 0.0000000 0.0119530 1.0936443 0.0000000 0.0000000 -0.0000000 1.3450250 64 K 1.0936443 -0.0119530 0.0000000 0.0119530 1.0936443 0.0000000 0.0000000 -0.0000000 1.3450250 65 K 1.0936443 0.0119530 0.0000000 -0.0119530 1.0936443 0.0000000 0.0000000 -0.0000000 1.3450250 66 K 1.0936443 0.0119530 0.0000000 -0.0119530 1.0936443 0.0000000 0.0000000 -0.0000000 1.3450250 67 K 1.2794244 0.0430872 0.0429003 0.0430872 1.2296715 -0.0743055 0.0449202 -0.0778040 1.0140094 68 K 1.2794244 -0.0430872 -0.0429003 -0.0430872 1.2296715 -0.0743055 -0.0449202 -0.0778040 1.0140094 69 K 1.2047951 0.0000000 0.0858006 0.0000000 1.3043008 0.0000000 0.0898403 -0.0000000 1.0140094 70 K 1.2047951 0.0000000 -0.0858006 0.0000000 1.3043008 0.0000000 -0.0898403 0.0000000 1.0140094 71 K 1.2794244 -0.0430872 0.0429003 -0.0430872 1.2296715 0.0743055 0.0449202 0.0778040 1.0140094 72 K 1.2794244 0.0430872 -0.0429003 0.0430872 1.2296715 0.0743055 -0.0449202 0.0778040 1.0140094 73 Dy 3.4067038 -0.0000000 0.0000000 -0.0000000 3.4067038 0.0000000 0.0000000 -0.0000000 4.1345561 74 Dy 4.1051105 -0.0000000 0.0000000 0.0000000 4.1051105 0.0000000 0.0000000 -0.0000000 3.9363494 75 Dy 4.1051105 -0.0000000 0.0000000 0.0000000 4.1051105 0.0000000 0.0000000 -0.0000000 3.9363494 76 Dy 4.1051105 -0.0000000 0.0000000 0.0000000 4.1051105 0.0000000 0.0000000 -0.0000000 3.9363494 77 Dy 4.1051105 -0.0000000 0.0000000 0.0000000 4.1051105 0.0000000 0.0000000 -0.0000000 3.9363494 78 Dy 3.4067038 -0.0000000 0.0000000 -0.0000000 3.4067038 0.0000000 0.0000000 -0.0000000 4.1345561 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 6 3 ] 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: 0.39, Number of G-points: 299, Lambda: 0.07 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/14) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 Number of triplets: 14 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.588 ( 0.000 0.000 0.000) 0.000 1.734 ( 0.000 0.000 0.000) 0.000 1.734 ( 0.000 0.000 0.000) 0.000 1.829 ( 0.000 0.000 0.000) 0.000 1.829 ( 0.000 0.000 0.000) 0.000 1.921 ( 0.000 0.000 0.000) 0.000 2.151 ( 0.000 0.000 0.000) 0.000 2.151 ( 0.000 0.000 0.000) 0.000 2.380 ( 0.000 0.000 0.000) 0.000 2.380 ( 0.000 0.000 0.000) 0.000 2.422 ( 0.000 0.000 0.000) 0.000 2.422 ( 0.000 0.000 0.000) 0.000 2.545 ( 0.000 0.000 0.000) 0.000 2.674 ( 0.000 0.000 0.000) 0.000 2.674 ( 0.000 0.000 0.000) 0.000 2.729 ( 0.000 0.000 0.000) 0.000 2.730 ( 0.000 0.000 0.000) 0.000 2.795 ( 0.000 0.000 0.000) 0.000 2.795 ( 0.000 0.000 0.000) 0.000 2.832 ( 0.000 0.000 0.000) 0.000 2.949 ( 0.000 0.000 0.000) 0.000 3.051 ( 0.000 0.000 0.000) 0.000 3.051 ( 0.000 0.000 0.000) 0.000 3.082 ( 0.000 0.000 0.000) 0.000 3.085 ( 0.000 0.000 0.000) 0.000 3.085 ( 0.000 0.000 0.000) 0.000 3.119 ( 0.000 0.000 0.000) 0.000 3.119 ( 0.000 0.000 0.000) 0.000 3.133 ( 0.000 0.000 0.000) 0.000 3.133 ( 0.000 0.000 0.000) 0.000 3.262 ( 0.000 0.000 0.000) 0.000 3.262 ( 0.000 0.000 0.000) 0.000 3.315 ( 0.000 0.000 0.000) 0.000 3.333 ( 0.000 0.000 0.000) 0.000 3.333 ( 0.000 0.000 0.000) 0.000 3.341 ( 0.000 0.000 0.000) 0.000 3.341 ( 0.000 0.000 0.000) 0.000 3.365 ( 0.000 0.000 0.000) 0.000 3.391 ( 0.000 0.000 0.000) 0.000 3.427 ( 0.000 0.000 0.000) 0.000 3.453 ( 0.000 0.000 0.000) 0.000 3.523 ( 0.000 0.000 0.000) 0.000 3.523 ( 0.000 0.000 0.000) 0.000 3.566 ( 0.000 0.000 0.000) 0.000 3.566 ( 0.000 0.000 0.000) 0.000 3.570 ( 0.000 0.000 0.000) 0.000 3.570 ( 0.000 0.000 0.000) 0.000 3.606 ( 0.000 0.000 0.000) 0.000 3.760 ( 0.000 0.000 0.000) 0.000 3.819 ( 0.000 0.000 0.000) 0.000 3.819 ( 0.000 0.000 0.000) 0.000 3.908 ( 0.000 0.000 0.000) 0.000 3.908 ( 0.000 0.000 0.000) 0.000 3.930 ( 0.000 0.000 0.000) 0.000 4.092 ( 0.000 0.000 0.000) 0.000 4.159 ( 0.000 0.000 0.000) 0.000 4.197 ( 0.000 0.000 0.000) 0.000 4.197 ( 0.000 0.000 0.000) 0.000 4.204 ( 0.000 0.000 0.000) 0.000 4.204 ( 0.000 0.000 0.000) 0.000 4.216 ( 0.000 0.000 0.000) 0.000 4.239 ( 0.000 0.000 0.000) 0.000 4.239 ( 0.000 0.000 0.000) 0.000 4.291 ( 0.000 0.000 0.000) 0.000 4.291 ( 0.000 0.000 0.000) 0.000 4.302 ( 0.000 0.000 0.000) 0.000 4.390 ( 0.000 0.000 0.000) 0.000 4.611 ( 0.000 0.000 0.000) 0.000 4.611 ( 0.000 0.000 0.000) 0.000 4.684 ( 0.000 0.000 0.000) 0.000 4.685 ( 0.000 0.000 0.000) 0.000 4.792 ( 0.000 0.000 0.000) 0.000 4.851 ( 0.000 0.000 0.000) 0.000 4.862 ( 0.000 0.000 0.000) 0.000 4.862 ( 0.000 0.000 0.000) 0.000 4.945 ( 0.000 0.000 0.000) 0.000 4.957 ( 0.000 0.000 0.000) 0.000 5.009 ( 0.000 0.000 0.000) 0.000 5.042 ( 0.000 0.000 0.000) 0.000 5.042 ( 0.000 0.000 0.000) 0.000 5.078 ( 0.000 0.000 0.000) 0.000 5.078 ( 0.000 0.000 0.000) 0.000 5.170 ( 0.000 0.000 0.000) 0.000 5.306 ( 0.000 0.000 0.000) 0.000 5.306 ( 0.000 0.000 0.000) 0.000 5.356 ( 0.000 0.000 0.000) 0.000 5.356 ( 0.000 0.000 0.000) 0.000 5.521 ( 0.000 0.000 0.000) 0.000 5.521 ( 0.000 0.000 0.000) 0.000 5.567 ( 0.000 0.000 0.000) 0.000 5.595 ( 0.000 0.000 0.000) 0.000 5.595 ( 0.000 0.000 0.000) 0.000 5.610 ( 0.000 0.000 0.000) 0.000 5.734 ( 0.000 0.000 0.000) 0.000 5.734 ( 0.000 0.000 0.000) 0.000 5.764 ( 0.000 0.000 0.000) 0.000 5.764 ( 0.000 0.000 0.000) 0.000 5.807 ( 0.000 0.000 0.000) 0.000 5.834 ( 0.000 0.000 0.000) 0.000 5.834 ( 0.000 0.000 0.000) 0.000 5.875 ( 0.000 0.000 0.000) 0.000 5.914 ( 0.000 0.000 0.000) 0.000 5.937 ( 0.000 0.000 0.000) 0.000 6.055 ( 0.000 0.000 0.000) 0.000 6.110 ( 0.000 0.000 0.000) 0.000 6.110 ( 0.000 0.000 0.000) 0.000 6.145 ( 0.000 0.000 0.000) 0.000 6.239 ( 0.000 0.000 0.000) 0.000 6.239 ( 0.000 0.000 0.000) 0.000 6.504 ( 0.000 0.000 0.000) 0.000 6.615 ( 0.000 0.000 0.000) 0.000 6.615 ( 0.000 0.000 0.000) 0.000 6.660 ( 0.000 0.000 0.000) 0.000 6.660 ( 0.000 0.000 0.000) 0.000 6.728 ( 0.000 0.000 0.000) 0.000 6.728 ( 0.000 0.000 0.000) 0.000 7.293 ( 0.000 0.000 0.000) 0.000 7.293 ( 0.000 0.000 0.000) 0.000 7.646 ( 0.000 0.000 0.000) 0.000 7.646 ( 0.000 0.000 0.000) 0.000 7.756 ( 0.000 0.000 0.000) 0.000 7.862 ( 0.000 0.000 0.000) 0.000 8.227 ( 0.000 0.000 0.000) 0.000 8.227 ( 0.000 0.000 0.000) 0.000 8.377 ( 0.000 0.000 0.000) 0.000 8.431 ( 0.000 0.000 0.000) 0.000 8.553 ( 0.000 0.000 0.000) 0.000 8.553 ( 0.000 0.000 0.000) 0.000 8.800 ( 0.000 0.000 0.000) 0.000 8.800 ( 0.000 0.000 0.000) 0.000 8.818 ( 0.000 0.000 0.000) 0.000 8.847 ( 0.000 0.000 0.000) 0.000 8.847 ( 0.000 0.000 0.000) 0.000 9.147 ( 0.000 0.000 0.000) 0.000 9.222 ( 0.000 0.000 0.000) 0.000 9.222 ( 0.000 0.000 0.000) 0.000 9.241 ( 0.000 0.000 0.000) 0.000 9.241 ( 0.000 0.000 0.000) 0.000 9.290 ( 0.000 0.000 0.000) 0.000 10.132 ( 0.000 0.000 0.000) 0.000 10.264 ( 0.000 0.000 0.000) 0.000 10.291 ( 0.000 0.000 0.000) 0.000 10.291 ( 0.000 0.000 0.000) 0.000 10.509 ( 0.000 0.000 0.000) 0.000 10.509 ( 0.000 0.000 0.000) 0.000 10.524 ( 0.000 0.000 0.000) 0.000 10.547 ( 0.000 0.000 0.000) 0.000 12.384 ( 0.000 0.000 0.000) 0.000 12.384 ( 0.000 0.000 0.000) 0.000 12.423 ( 0.000 0.000 0.000) 0.000 12.423 ( 0.000 0.000 0.000) 0.000 12.670 ( 0.000 0.000 0.000) 0.000 12.670 ( 0.000 0.000 0.000) 0.000 12.697 ( 0.000 0.000 0.000) 0.000 12.760 ( 0.000 0.000 0.000) 0.000 12.982 ( 0.000 0.000 0.000) 0.000 13.296 ( 0.000 0.000 0.000) 0.000 13.315 ( 0.000 0.000 0.000) 0.000 13.315 ( 0.000 0.000 0.000) 0.000 14.065 ( 0.000 0.000 0.000) 0.000 14.065 ( 0.000 0.000 0.000) 0.000 14.074 ( 0.000 0.000 0.000) 0.000 14.077 ( 0.000 0.000 0.000) 0.000 14.121 ( 0.000 0.000 0.000) 0.000 14.121 ( 0.000 0.000 0.000) 0.000 14.352 ( 0.000 0.000 0.000) 0.000 14.352 ( 0.000 0.000 0.000) 0.000 14.400 ( 0.000 0.000 0.000) 0.000 14.710 ( 0.000 0.000 0.000) 0.000 14.710 ( 0.000 0.000 0.000) 0.000 14.974 ( 0.000 0.000 0.000) 0.000 14.974 ( 0.000 0.000 0.000) 0.000 15.044 ( 0.000 0.000 0.000) 0.000 15.044 ( 0.000 0.000 0.000) 0.000 15.064 ( 0.000 0.000 0.000) 0.000 15.185 ( 0.000 0.000 0.000) 0.000 15.255 ( 0.000 0.000 0.000) 0.000 15.255 ( 0.000 0.000 0.000) 0.000 15.287 ( 0.000 0.000 0.000) 0.000 15.350 ( 0.000 0.000 0.000) 0.000 15.485 ( 0.000 0.000 0.000) 0.000 15.485 ( 0.000 0.000 0.000) 0.000 15.506 ( 0.000 0.000 0.000) 0.000 19.744 ( 0.000 0.000 0.000) 0.000 19.744 ( 0.000 0.000 0.000) 0.000 19.883 ( 0.000 0.000 0.000) 0.000 19.903 ( 0.000 0.000 0.000) 0.000 19.903 ( 0.000 0.000 0.000) 0.000 20.045 ( 0.000 0.000 0.000) 0.000 25.348 ( 0.000 0.000 0.000) 0.000 25.348 ( 0.000 0.000 0.000) 0.000 25.469 ( 0.000 0.000 0.000) 0.000 25.494 ( 0.000 0.000 0.000) 0.000 25.494 ( 0.000 0.000 0.000) 0.000 26.344 ( 0.000 0.000 0.000) 0.000 27.182 ( 0.000 0.000 0.000) 0.000 27.182 ( 0.000 0.000 0.000) 0.000 27.206 ( 0.000 0.000 0.000) 0.000 27.206 ( 0.000 0.000 0.000) 0.000 27.333 ( 0.000 0.000 0.000) 0.000 27.333 ( 0.000 0.000 0.000) 0.000 27.395 ( 0.000 0.000 0.000) 0.000 27.395 ( 0.000 0.000 0.000) 0.000 27.397 ( 0.000 0.000 0.000) 0.000 27.397 ( 0.000 0.000 0.000) 0.000 27.401 ( 0.000 0.000 0.000) 0.000 27.401 ( 0.000 0.000 0.000) 0.000 27.493 ( 0.000 0.000 0.000) 0.000 27.583 ( 0.000 0.000 0.000) 0.000 27.583 ( 0.000 0.000 0.000) 0.000 27.666 ( 0.000 0.000 0.000) 0.000 27.667 ( 0.000 0.000 0.000) 0.000 27.667 ( 0.000 0.000 0.000) 0.000 27.669 ( 0.000 0.000 0.000) 0.000 27.790 ( 0.000 0.000 0.000) 0.000 27.790 ( 0.000 0.000 0.000) 0.000 27.857 ( 0.000 0.000 0.000) 0.000 27.931 ( 0.000 0.000 0.000) 0.000 27.931 ( 0.000 0.000 0.000) 0.000 28.185 ( 0.000 0.000 0.000) 0.000 28.185 ( 0.000 0.000 0.000) 0.000 28.200 ( 0.000 0.000 0.000) 0.000 28.207 ( 0.000 0.000 0.000) 0.000 28.207 ( 0.000 0.000 0.000) 0.000 28.337 ( 0.000 0.000 0.000) 0.000 28.744 ( 0.000 0.000 0.000) 0.000 29.905 ( 0.000 0.000 0.000) 0.000 30.440 ( 0.000 0.000 0.000) 0.000 30.663 ( 0.000 0.000 0.000) 0.000 30.978 ( 0.000 0.000 0.000) 0.000 30.994 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/14) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.578 ( 26.438 15.264 0.000) 30.528 0.772 ( 33.799 19.514 0.000) 39.027 1.175 ( 50.524 29.170 0.000) 58.340 1.683 ( 7.168 4.139 0.000) 8.277 1.824 ( 7.346 4.241 0.000) 8.483 1.925 ( 14.825 8.559 0.000) 17.119 1.959 ( 11.063 6.387 0.000) 12.774 1.997 ( 11.760 6.790 0.000) 13.579 2.090 ( 11.894 6.867 0.000) 13.733 2.214 ( 4.970 2.869 0.000) 5.738 2.215 ( 3.992 2.305 0.000) 4.610 2.369 ( 0.383 0.221 0.000) 0.442 2.419 ( 2.073 1.197 0.000) 2.394 2.437 ( 1.340 0.774 0.000) 1.548 2.441 ( 1.546 0.893 0.000) 1.786 2.616 ( -1.728 -0.997 0.000) 1.995 2.670 ( -0.469 -0.271 0.000) 0.542 2.691 ( 5.811 3.355 0.000) 6.709 2.711 ( -0.688 -0.397 0.000) 0.795 2.720 ( -0.945 -0.546 0.000) 1.091 2.793 ( -1.161 -0.670 0.000) 1.340 2.798 ( -0.208 -0.120 0.000) 0.240 2.850 ( -7.983 -4.609 0.000) 9.219 2.855 ( 2.676 1.545 0.000) 3.090 2.891 ( -9.363 -5.406 0.000) 10.812 2.943 ( -6.970 -4.024 0.000) 8.048 2.981 ( -6.384 -3.686 0.000) 7.372 3.035 ( -5.189 -2.996 0.000) 5.992 3.048 ( -6.101 -3.522 0.000) 7.045 3.054 ( -5.370 -3.100 0.000) 6.201 3.055 ( -2.222 -1.283 0.000) 2.565 3.171 ( 3.314 1.913 0.000) 3.827 3.197 ( 2.543 1.468 0.000) 2.937 3.252 ( 6.130 3.539 0.000) 7.078 3.282 ( -1.021 -0.589 0.000) 1.179 3.317 ( -2.283 -1.318 0.000) 2.636 3.341 ( 0.158 0.091 0.000) 0.182 3.353 ( 1.515 0.875 0.000) 1.749 3.359 ( 0.833 0.481 0.000) 0.962 3.363 ( 1.534 0.886 0.000) 1.772 3.390 ( 0.744 0.430 0.000) 0.859 3.405 ( -0.829 -0.479 0.000) 0.957 3.445 ( -2.901 -1.675 0.000) 3.349 3.465 ( -1.881 -1.086 0.000) 2.172 3.529 ( 7.312 4.222 0.000) 8.443 3.532 ( -0.459 -0.265 0.000) 0.529 3.540 ( 0.040 0.023 0.000) 0.046 3.584 ( 1.519 0.877 0.000) 1.754 3.592 ( 1.124 0.649 0.000) 1.298 3.666 ( 4.761 2.748 0.000) 5.497 3.756 ( 10.918 6.303 0.000) 12.607 3.773 ( 1.223 0.706 0.000) 1.412 3.798 ( -1.682 -0.971 0.000) 1.942 3.808 ( -6.862 -3.962 0.000) 7.924 3.860 ( -4.680 -2.702 0.000) 5.404 3.861 ( 3.976 2.296 0.000) 4.592 3.966 ( 3.367 1.944 0.000) 3.888 4.037 ( -7.711 -4.452 0.000) 8.904 4.106 ( 1.102 0.636 0.000) 1.273 4.158 ( -2.284 -1.318 0.000) 2.637 4.186 ( -3.144 -1.815 0.000) 3.631 4.187 ( 0.939 0.542 0.000) 1.084 4.203 ( -3.462 -1.999 0.000) 3.998 4.215 ( -0.853 -0.493 0.000) 0.985 4.222 ( -0.588 -0.339 0.000) 0.678 4.263 ( -2.261 -1.305 0.000) 2.611 4.326 ( -2.154 -1.244 0.000) 2.487 4.332 ( 8.563 4.944 0.000) 9.887 4.427 ( 2.666 1.539 0.000) 3.079 4.468 ( 4.101 2.368 0.000) 4.735 4.498 ( -6.692 -3.864 0.000) 7.728 4.504 ( -7.134 -4.119 0.000) 8.238 4.567 ( -5.020 -2.898 0.000) 5.796 4.684 ( -14.420 -8.325 0.000) 16.650 4.692 ( -5.689 -3.285 0.000) 6.569 4.716 ( 0.510 0.295 0.000) 0.589 4.762 ( -7.805 -4.506 0.000) 9.012 4.892 ( -1.749 -1.010 0.000) 2.020 4.924 ( -7.749 -4.474 0.000) 8.948 4.943 ( -0.132 -0.076 0.000) 0.152 4.965 ( 3.922 2.264 0.000) 4.528 5.048 ( 9.078 5.241 0.000) 10.483 5.057 ( 0.826 0.477 0.000) 0.954 5.090 ( -5.923 -3.420 0.000) 6.839 5.113 ( -14.083 -8.131 0.000) 16.262 5.130 ( 1.050 0.606 0.000) 1.212 5.182 ( -9.798 -5.657 0.000) 11.313 5.212 ( -7.804 -4.506 0.000) 9.011 5.322 ( 9.041 5.220 0.000) 10.440 5.382 ( 1.608 0.928 0.000) 1.856 5.444 ( -11.327 -6.539 0.000) 13.079 5.482 ( -5.098 -2.943 0.000) 5.886 5.507 ( -3.475 -2.006 0.000) 4.012 5.529 ( -3.096 -1.788 0.000) 3.575 5.555 ( 2.637 1.522 0.000) 3.045 5.617 ( 0.483 0.279 0.000) 0.558 5.721 ( -3.106 -1.793 0.000) 3.586 5.768 ( 2.417 1.395 0.000) 2.790 5.778 ( 1.968 1.136 0.000) 2.272 5.851 ( 2.568 1.482 0.000) 2.965 5.858 ( 0.813 0.469 0.000) 0.938 5.896 ( 2.120 1.224 0.000) 2.448 5.940 ( 1.935 1.117 0.000) 2.234 5.951 ( 1.004 0.580 0.000) 1.160 5.976 ( 6.645 3.836 0.000) 7.673 5.999 ( 1.973 1.139 0.000) 2.278 6.118 ( 0.986 0.569 0.000) 1.138 6.151 ( 3.012 1.739 0.000) 3.478 6.205 ( 1.027 0.593 0.000) 1.186 6.249 ( 0.854 0.493 0.000) 0.986 6.253 ( 9.167 5.292 0.000) 10.585 6.491 ( -0.602 -0.348 0.000) 0.695 6.546 ( -4.429 -2.557 0.000) 5.115 6.600 ( -1.745 -1.008 0.000) 2.015 6.686 ( -1.501 -0.866 0.000) 1.733 6.687 ( 2.633 1.520 0.000) 3.040 6.745 ( 4.213 2.433 0.000) 4.865 6.829 ( 6.261 3.615 0.000) 7.230 6.885 ( -2.031 -1.173 0.000) 2.345 7.199 ( -5.952 -3.437 0.000) 6.873 7.315 ( 2.023 1.168 0.000) 2.336 7.597 ( -9.262 -5.348 0.000) 10.695 7.612 ( -3.187 -1.840 0.000) 3.680 7.931 ( 4.540 2.621 0.000) 5.242 8.123 ( -5.678 -3.278 0.000) 6.557 8.258 ( -8.511 -4.914 0.000) 9.828 8.325 ( 5.122 2.957 0.000) 5.914 8.436 ( -3.732 -2.155 0.000) 4.310 8.481 ( -4.337 -2.504 0.000) 5.007 8.535 ( 0.955 0.551 0.000) 1.102 8.799 ( 5.690 3.285 0.000) 6.570 8.823 ( 0.512 0.296 0.000) 0.592 8.827 ( 3.072 1.773 0.000) 3.547 8.897 ( 2.758 1.592 0.000) 3.184 8.922 ( 5.413 3.125 0.000) 6.251 9.148 ( -0.137 -0.079 0.000) 0.158 9.210 ( -4.088 -2.360 0.000) 4.721 9.224 ( 0.020 0.012 0.000) 0.023 9.233 ( -3.360 -1.940 0.000) 3.879 9.270 ( 2.358 1.362 0.000) 2.723 9.287 ( 2.565 1.481 0.000) 2.961 9.294 ( 4.824 2.785 0.000) 5.571 10.056 ( -6.409 -3.700 0.000) 7.401 10.060 ( -10.585 -6.111 0.000) 12.222 10.335 ( -5.465 -3.155 0.000) 6.310 10.398 ( -4.497 -2.596 0.000) 5.192 10.424 ( 2.253 1.301 0.000) 2.602 10.492 ( 6.082 3.512 0.000) 7.023 10.569 ( 1.283 0.741 0.000) 1.481 10.655 ( 6.689 3.862 0.000) 7.724 12.320 ( -4.859 -2.805 0.000) 5.611 12.381 ( -0.267 -0.154 0.000) 0.308 12.432 ( 0.453 0.261 0.000) 0.523 12.432 ( -1.074 -0.620 0.000) 1.240 12.659 ( -0.902 -0.521 0.000) 1.042 12.677 ( -1.544 -0.891 0.000) 1.783 12.681 ( 0.961 0.555 0.000) 1.109 12.771 ( 1.017 0.587 0.000) 1.174 12.977 ( -0.347 -0.200 0.000) 0.400 13.298 ( -0.066 -0.038 0.000) 0.076 13.321 ( 0.490 0.283 0.000) 0.565 13.334 ( 1.807 1.043 0.000) 2.087 14.012 ( -1.804 -1.041 0.000) 2.083 14.074 ( 0.166 0.096 0.000) 0.192 14.082 ( -0.551 -0.318 0.000) 0.636 14.123 ( 0.555 0.320 0.000) 0.641 14.132 ( 1.031 0.595 0.000) 1.191 14.167 ( 4.069 2.349 0.000) 4.698 14.247 ( -3.569 -2.061 0.000) 4.121 14.347 ( -0.014 -0.008 0.000) 0.016 14.466 ( 1.855 1.071 0.000) 2.142 14.691 ( -1.400 -0.808 0.000) 1.617 14.708 ( -0.262 -0.151 0.000) 0.303 14.929 ( -3.740 -2.159 0.000) 4.318 14.982 ( 0.407 0.235 0.000) 0.470 15.011 ( -1.169 -0.675 0.000) 1.350 15.059 ( -1.011 -0.584 0.000) 1.168 15.173 ( 2.512 1.450 0.000) 2.900 15.208 ( 1.543 0.891 0.000) 1.781 15.243 ( -0.345 -0.199 0.000) 0.398 15.299 ( 0.882 0.509 0.000) 1.018 15.331 ( 3.478 2.008 0.000) 4.016 15.379 ( 2.475 1.429 0.000) 2.858 15.389 ( -3.775 -2.180 0.000) 4.360 15.516 ( 2.522 1.456 0.000) 2.912 15.581 ( 2.710 1.564 0.000) 3.129 19.665 ( -5.291 -3.055 0.000) 6.110 19.767 ( 1.890 1.091 0.000) 2.182 19.898 ( 0.154 0.089 0.000) 0.177 19.923 ( 1.689 0.975 0.000) 1.950 19.949 ( -1.950 -1.126 0.000) 2.252 20.060 ( 0.773 0.446 0.000) 0.892 25.293 ( -3.487 -2.013 0.000) 4.027 25.354 ( -0.577 -0.333 0.000) 0.666 25.481 ( 0.301 0.174 0.000) 0.347 25.504 ( 1.834 1.059 0.000) 2.118 25.533 ( 2.919 1.685 0.000) 3.371 26.177 ( -11.052 -6.381 0.000) 12.762 27.163 ( -1.279 -0.738 0.000) 1.477 27.197 ( 1.022 0.590 0.000) 1.180 27.243 ( 2.760 1.594 0.000) 3.187 27.262 ( -4.595 -2.653 0.000) 5.306 27.285 ( 3.095 1.787 0.000) 3.573 27.330 ( -1.951 -1.127 0.000) 2.253 27.350 ( -0.610 -0.352 0.000) 0.705 27.358 ( -2.878 -1.662 0.000) 3.323 27.382 ( 1.116 0.644 0.000) 1.289 27.472 ( 0.474 0.274 0.000) 0.548 27.525 ( 2.905 1.677 0.000) 3.354 27.589 ( 10.528 6.078 0.000) 12.157 27.596 ( 1.260 0.727 0.000) 1.455 27.603 ( -4.378 -2.527 0.000) 5.055 27.688 ( 1.333 0.769 0.000) 1.539 27.694 ( 10.848 6.263 0.000) 12.526 27.694 ( 2.431 1.403 0.000) 2.807 27.702 ( 0.431 0.249 0.000) 0.498 27.796 ( 0.600 0.346 0.000) 0.693 27.825 ( 2.223 1.283 0.000) 2.567 27.828 ( 2.996 1.730 0.000) 3.460 27.918 ( 4.032 2.328 0.000) 4.656 27.976 ( 3.644 2.104 0.000) 4.207 28.174 ( -1.989 -1.148 0.000) 2.297 28.189 ( 0.496 0.286 0.000) 0.572 28.190 ( 0.558 0.322 0.000) 0.645 28.222 ( 1.039 0.600 0.000) 1.200 28.235 ( 2.477 1.430 0.000) 2.861 28.325 ( -1.004 -0.580 0.000) 1.159 28.709 ( -3.066 -1.770 0.000) 3.541 29.879 ( -2.102 -1.214 0.000) 2.427 30.338 ( -8.003 -4.621 0.000) 9.241 30.413 ( 2.793 1.613 0.000) 3.225 30.590 ( -6.168 -3.561 0.000) 7.122 30.935 ( -4.931 -2.847 0.000) 5.694 30.935 ( -3.572 -2.063 0.000) 4.125 ======================= Grid point 2 (3/14) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.179 ( 26.131 15.086 0.000) 30.173 1.485 ( 28.287 16.332 0.000) 32.663 1.886 ( 10.600 6.120 0.000) 12.240 1.978 ( 9.209 5.317 0.000) 10.633 2.157 ( -8.433 -4.869 0.000) 9.738 2.184 ( 3.019 1.743 0.000) 3.486 2.206 ( 5.963 3.442 0.000) 6.885 2.224 ( 7.484 4.321 0.000) 8.642 2.249 ( 36.481 21.063 0.000) 42.125 2.326 ( 3.438 1.985 0.000) 3.970 2.340 ( 7.857 4.536 0.000) 9.072 2.416 ( -2.871 -1.658 0.000) 3.315 2.474 ( 1.044 0.603 0.000) 1.206 2.480 ( 4.728 2.730 0.000) 5.459 2.481 ( -4.736 -2.735 0.000) 5.469 2.537 ( 7.667 4.426 0.000) 8.853 2.609 ( -5.536 -3.196 0.000) 6.393 2.610 ( -7.153 -4.130 0.000) 8.259 2.625 ( -6.593 -3.807 0.000) 7.613 2.705 ( -0.929 -0.536 0.000) 1.072 2.720 ( -3.884 -2.242 0.000) 4.485 2.752 ( -1.115 -0.644 0.000) 1.288 2.766 ( -0.792 -0.457 0.000) 0.914 2.810 ( -3.114 -1.798 0.000) 3.595 2.832 ( 2.504 1.446 0.000) 2.891 2.840 ( -5.131 -2.962 0.000) 5.925 2.841 ( -4.071 -2.350 0.000) 4.701 2.885 ( -6.545 -3.779 0.000) 7.557 3.063 ( 8.104 4.679 0.000) 9.357 3.110 ( 9.884 5.707 0.000) 11.413 3.160 ( 6.327 3.653 0.000) 7.305 3.241 ( 1.540 0.889 0.000) 1.778 3.256 ( 4.040 2.333 0.000) 4.665 3.273 ( 0.802 0.463 0.000) 0.927 3.281 ( 0.901 0.520 0.000) 1.040 3.344 ( -0.037 -0.022 0.000) 0.043 3.361 ( 1.437 0.830 0.000) 1.660 3.365 ( 0.487 0.281 0.000) 0.562 3.367 ( 1.366 0.789 0.000) 1.578 3.398 ( 4.045 2.336 0.000) 4.671 3.418 ( 1.287 0.743 0.000) 1.486 3.448 ( 3.771 2.177 0.000) 4.354 3.457 ( -0.609 -0.352 0.000) 0.704 3.479 ( 5.968 3.446 0.000) 6.891 3.512 ( -1.806 -1.043 0.000) 2.086 3.514 ( -1.042 -0.601 0.000) 1.203 3.600 ( -1.411 -0.815 0.000) 1.629 3.604 ( 0.003 0.002 0.000) 0.004 3.607 ( 0.640 0.370 0.000) 0.740 3.693 ( -1.730 -0.999 0.000) 1.998 3.701 ( -1.327 -0.766 0.000) 1.532 3.743 ( -4.652 -2.686 0.000) 5.372 3.819 ( 2.686 1.551 0.000) 3.101 3.879 ( 7.617 4.398 0.000) 8.795 3.900 ( -5.430 -3.135 0.000) 6.270 3.923 ( 0.192 0.111 0.000) 0.221 3.976 ( -0.048 -0.028 0.000) 0.055 4.057 ( -7.219 -4.168 0.000) 8.336 4.061 ( -6.155 -3.554 0.000) 7.107 4.067 ( 0.377 0.218 0.000) 0.435 4.092 ( -3.836 -2.215 0.000) 4.429 4.143 ( 1.375 0.794 0.000) 1.588 4.148 ( 5.655 3.265 0.000) 6.530 4.161 ( -3.501 -2.021 0.000) 4.042 4.193 ( -2.355 -1.360 0.000) 2.719 4.269 ( -11.984 -6.919 0.000) 13.838 4.286 ( 7.348 4.243 0.000) 8.485 4.313 ( -2.159 -1.247 0.000) 2.493 4.392 ( -0.076 -0.044 0.000) 0.088 4.410 ( -6.700 -3.868 0.000) 7.736 4.429 ( -1.133 -0.654 0.000) 1.308 4.452 ( -4.283 -2.473 0.000) 4.945 4.520 ( 2.535 1.464 0.000) 2.927 4.556 ( -7.275 -4.200 0.000) 8.400 4.558 ( -1.772 -1.023 0.000) 2.046 4.633 ( 3.085 1.781 0.000) 3.563 4.763 ( 0.314 0.181 0.000) 0.362 4.768 ( -10.927 -6.309 0.000) 12.617 4.791 ( -6.338 -3.659 0.000) 7.318 4.823 ( -3.051 -1.761 0.000) 3.523 4.857 ( -5.789 -3.342 0.000) 6.685 4.883 ( -9.988 -5.766 0.000) 11.533 4.999 ( -2.410 -1.392 0.000) 2.783 5.007 ( -3.190 -1.842 0.000) 3.684 5.033 ( 0.946 0.546 0.000) 1.092 5.086 ( 0.146 0.084 0.000) 0.168 5.127 ( -14.217 -8.208 0.000) 16.416 5.213 ( 3.983 2.300 0.000) 4.599 5.270 ( 4.224 2.439 0.000) 4.878 5.319 ( -13.258 -7.654 0.000) 15.309 5.357 ( -5.505 -3.178 0.000) 6.356 5.362 ( -1.328 -0.766 0.000) 1.533 5.495 ( 5.553 3.206 0.000) 6.412 5.547 ( 3.346 1.932 0.000) 3.864 5.598 ( 0.021 0.012 0.000) 0.024 5.634 ( 1.520 0.878 0.000) 1.755 5.644 ( -2.502 -1.445 0.000) 2.889 5.813 ( 0.468 0.270 0.000) 0.541 5.829 ( -2.920 -1.686 0.000) 3.372 5.834 ( 3.014 1.740 0.000) 3.480 5.889 ( 1.600 0.924 0.000) 1.847 5.917 ( -0.014 -0.008 0.000) 0.017 5.986 ( 1.682 0.971 0.000) 1.942 5.992 ( 2.317 1.337 0.000) 2.675 6.019 ( -0.775 -0.447 0.000) 0.895 6.075 ( -5.233 -3.021 0.000) 6.043 6.091 ( 3.170 1.830 0.000) 3.660 6.162 ( 2.559 1.478 0.000) 2.955 6.274 ( 1.136 0.656 0.000) 1.312 6.280 ( 4.410 2.546 0.000) 5.093 6.435 ( -0.552 -0.318 0.000) 0.637 6.491 ( 0.687 0.397 0.000) 0.793 6.523 ( -4.665 -2.693 0.000) 5.387 6.576 ( 10.150 5.860 0.000) 11.720 6.615 ( -3.859 -2.228 0.000) 4.456 6.766 ( 3.806 2.197 0.000) 4.395 6.828 ( -2.697 -1.557 0.000) 3.114 6.855 ( 4.221 2.437 0.000) 4.874 6.897 ( -0.651 -0.376 0.000) 0.752 7.113 ( -1.187 -0.685 0.000) 1.371 7.397 ( 5.539 3.198 0.000) 6.396 7.484 ( -0.536 -0.309 0.000) 0.618 7.517 ( -4.442 -2.565 0.000) 5.129 8.014 ( 2.504 1.446 0.000) 2.891 8.039 ( -10.434 -6.024 0.000) 12.048 8.058 ( 0.467 0.270 0.000) 0.539 8.295 ( -7.409 -4.278 0.000) 8.555 8.344 ( -2.312 -1.335 0.000) 2.670 8.466 ( 2.454 1.417 0.000) 2.833 8.562 ( 0.695 0.401 0.000) 0.802 8.841 ( 0.910 0.525 0.000) 1.050 8.888 ( 1.208 0.697 0.000) 1.395 8.942 ( 1.535 0.886 0.000) 1.772 8.966 ( 9.191 5.306 0.000) 10.613 9.042 ( 4.541 2.622 0.000) 5.244 9.100 ( -4.884 -2.820 0.000) 5.639 9.124 ( -1.881 -1.086 0.000) 2.172 9.168 ( -0.642 -0.371 0.000) 0.741 9.216 ( -0.796 -0.460 0.000) 0.919 9.332 ( 2.666 1.539 0.000) 3.078 9.370 ( 4.143 2.392 0.000) 4.784 9.427 ( 5.392 3.113 0.000) 6.226 9.796 ( -15.933 -9.199 0.000) 18.398 9.836 ( -8.669 -5.005 0.000) 10.010 10.181 ( -4.288 -2.476 0.000) 4.952 10.320 ( -2.364 -1.365 0.000) 2.729 10.506 ( 1.645 0.949 0.000) 1.899 10.576 ( 1.847 1.067 0.000) 2.133 10.636 ( 4.310 2.488 0.000) 4.977 10.803 ( 5.504 3.178 0.000) 6.356 12.206 ( -4.314 -2.491 0.000) 4.982 12.374 ( -0.258 -0.149 0.000) 0.297 12.402 ( -1.393 -0.804 0.000) 1.608 12.441 ( 0.368 0.212 0.000) 0.425 12.630 ( -1.478 -0.854 0.000) 1.707 12.646 ( -0.849 -0.490 0.000) 0.981 12.706 ( 1.029 0.594 0.000) 1.188 12.800 ( 1.317 0.761 0.000) 1.521 12.972 ( -0.076 -0.044 0.000) 0.088 13.294 ( -0.213 -0.123 0.000) 0.246 13.336 ( 0.736 0.425 0.000) 0.850 13.387 ( 2.436 1.406 0.000) 2.813 13.979 ( -1.172 -0.677 0.000) 1.353 13.992 ( -5.301 -3.061 0.000) 6.121 14.090 ( 1.293 0.746 0.000) 1.493 14.126 ( -0.063 -0.037 0.000) 0.073 14.149 ( 0.180 0.104 0.000) 0.208 14.220 ( 0.531 0.307 0.000) 0.614 14.286 ( 4.809 2.776 0.000) 5.553 14.381 ( 2.928 1.690 0.000) 3.381 14.463 ( -1.896 -1.094 0.000) 2.189 14.663 ( -0.846 -0.489 0.000) 0.977 14.694 ( -0.914 -0.527 0.000) 1.055 14.883 ( -0.571 -0.330 0.000) 0.659 14.991 ( -0.782 -0.451 0.000) 0.903 14.996 ( 0.709 0.409 0.000) 0.818 15.039 ( -0.566 -0.327 0.000) 0.654 15.158 ( -2.074 -1.197 0.000) 2.395 15.218 ( -0.312 -0.180 0.000) 0.360 15.253 ( 0.342 0.198 0.000) 0.395 15.307 ( -2.000 -1.154 0.000) 2.309 15.315 ( 0.418 0.242 0.000) 0.483 15.449 ( 3.198 1.846 0.000) 3.693 15.454 ( 5.286 3.052 0.000) 6.104 15.572 ( 1.762 1.017 0.000) 2.035 15.613 ( 0.010 0.006 0.000) 0.011 19.557 ( -3.712 -2.143 0.000) 4.286 19.817 ( 2.123 1.226 0.000) 2.451 19.896 ( -0.206 -0.119 0.000) 0.237 19.909 ( -1.389 -0.802 0.000) 1.603 19.954 ( 0.936 0.540 0.000) 1.081 20.068 ( -0.035 -0.020 0.000) 0.041 25.224 ( -2.354 -1.359 0.000) 2.718 25.302 ( -3.084 -1.780 0.000) 3.561 25.486 ( 0.152 0.088 0.000) 0.175 25.591 ( 1.936 1.118 0.000) 2.235 25.595 ( 5.470 3.158 0.000) 6.317 25.955 ( -8.023 -4.632 0.000) 9.264 27.144 ( 0.080 0.046 0.000) 0.092 27.168 ( -3.196 -1.845 0.000) 3.690 27.258 ( 3.889 2.245 0.000) 4.491 27.273 ( -4.016 -2.319 0.000) 4.637 27.319 ( 0.835 0.482 0.000) 0.965 27.319 ( 3.492 2.016 0.000) 4.032 27.346 ( 0.120 0.069 0.000) 0.139 27.349 ( 2.735 1.579 0.000) 3.158 27.396 ( 0.264 0.153 0.000) 0.305 27.429 ( -2.992 -1.728 0.000) 3.455 27.503 ( -4.311 -2.489 0.000) 4.978 27.579 ( 0.799 0.462 0.000) 0.923 27.613 ( -6.374 -3.680 0.000) 7.360 27.646 ( 3.030 1.749 0.000) 3.499 27.715 ( 0.878 0.507 0.000) 1.014 27.752 ( 2.090 1.207 0.000) 2.413 27.797 ( 8.437 4.871 0.000) 9.743 27.849 ( 2.704 1.561 0.000) 3.123 27.899 ( 2.793 1.613 0.000) 3.225 27.907 ( 2.826 1.632 0.000) 3.264 27.950 ( 7.722 4.458 0.000) 8.917 28.011 ( 3.744 2.161 0.000) 4.323 28.058 ( 2.922 1.687 0.000) 3.374 28.143 ( 0.203 0.117 0.000) 0.235 28.209 ( 1.282 0.740 0.000) 1.481 28.216 ( 1.835 1.060 0.000) 2.119 28.244 ( 0.770 0.445 0.000) 0.889 28.295 ( -1.574 -0.909 0.000) 1.817 28.320 ( 4.832 2.790 0.000) 5.579 28.616 ( -4.780 -2.760 0.000) 5.520 29.827 ( -2.073 -1.197 0.000) 2.394 30.157 ( -6.150 -3.551 0.000) 7.102 30.413 ( -8.543 -4.932 0.000) 9.865 30.502 ( 5.006 2.890 0.000) 5.780 30.795 ( -6.836 -3.947 0.000) 7.893 30.837 ( -4.469 -2.580 0.000) 5.160 ======================= Grid point 3 (4/14) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.627 ( 0.000 0.000 0.000) 0.000 1.893 ( 0.000 0.000 0.000) 0.000 1.942 ( -0.000 -0.000 0.000) 0.000 2.066 ( 0.000 0.000 0.000) 0.000 2.085 ( 0.000 0.000 0.000) 0.000 2.146 ( 0.000 0.000 0.000) 0.000 2.150 ( -0.000 -0.000 0.000) 0.000 2.283 ( 0.000 0.000 0.000) 0.000 2.287 ( 0.000 0.000 0.000) 0.000 2.349 ( 0.000 0.000 0.000) 0.000 2.469 ( 0.000 0.000 0.000) 0.000 2.494 ( 0.000 0.000 0.000) 0.000 2.495 ( -0.000 -0.000 0.000) 0.000 2.499 ( 0.000 0.000 0.000) 0.000 2.504 ( 0.000 0.000 0.000) 0.000 2.525 ( 0.000 0.000 0.000) 0.000 2.572 ( 0.000 0.000 0.000) 0.000 2.594 ( 0.000 0.000 0.000) 0.000 2.645 ( 0.000 0.000 0.000) 0.000 2.669 ( 0.000 0.000 0.000) 0.000 2.699 ( -0.000 -0.000 0.000) 0.000 2.754 ( 0.000 0.000 0.000) 0.000 2.778 ( 0.000 0.000 0.000) 0.000 2.791 ( 0.000 0.000 0.000) 0.000 2.801 ( 0.000 0.000 0.000) 0.000 2.809 ( 0.000 0.000 0.000) 0.000 2.857 ( 0.000 0.000 0.000) 0.000 3.000 ( 0.000 0.000 0.000) 0.000 3.199 ( 0.000 0.000 0.000) 0.000 3.231 ( -0.000 -0.000 0.000) 0.000 3.248 ( 0.000 0.000 0.000) 0.000 3.265 ( 0.000 0.000 0.000) 0.000 3.282 ( 0.000 0.000 0.000) 0.000 3.304 ( -0.000 -0.000 0.000) 0.000 3.321 ( 0.000 0.000 0.000) 0.000 3.342 ( -0.000 -0.000 0.000) 0.000 3.358 ( 0.000 0.000 0.000) 0.000 3.363 ( 0.000 0.000 0.000) 0.000 3.390 ( 0.000 0.000 0.000) 0.000 3.444 ( 0.000 0.000 0.000) 0.000 3.461 ( 0.000 0.000 0.000) 0.000 3.467 ( -0.000 -0.000 0.000) 0.000 3.476 ( 0.000 0.000 0.000) 0.000 3.488 ( 0.000 0.000 0.000) 0.000 3.548 ( 0.000 0.000 0.000) 0.000 3.565 ( 0.000 0.000 0.000) 0.000 3.565 ( 0.000 0.000 0.000) 0.000 3.598 ( 0.000 0.000 0.000) 0.000 3.652 ( 0.000 0.000 0.000) 0.000 3.660 ( -0.000 -0.000 0.000) 0.000 3.678 ( 0.000 0.000 0.000) 0.000 3.689 ( 0.000 0.000 0.000) 0.000 3.742 ( 0.000 0.000 0.000) 0.000 3.808 ( 0.000 0.000 0.000) 0.000 3.872 ( 0.000 0.000 0.000) 0.000 3.924 ( 0.000 0.000 0.000) 0.000 3.971 ( 0.000 0.000 0.000) 0.000 4.029 ( -0.000 -0.000 0.000) 0.000 4.051 ( 0.000 0.000 0.000) 0.000 4.052 ( -0.000 -0.000 0.000) 0.000 4.063 ( 0.000 0.000 0.000) 0.000 4.101 ( 0.000 0.000 0.000) 0.000 4.115 ( 0.000 0.000 0.000) 0.000 4.143 ( -0.000 -0.000 0.000) 0.000 4.161 ( 0.000 0.000 0.000) 0.000 4.180 ( 0.000 0.000 0.000) 0.000 4.247 ( 0.000 0.000 0.000) 0.000 4.320 ( 0.000 0.000 0.000) 0.000 4.356 ( 0.000 0.000 0.000) 0.000 4.420 ( 0.000 0.000 0.000) 0.000 4.421 ( 0.000 0.000 0.000) 0.000 4.422 ( 0.000 0.000 0.000) 0.000 4.497 ( 0.000 0.000 0.000) 0.000 4.514 ( 0.000 0.000 0.000) 0.000 4.645 ( 0.000 0.000 0.000) 0.000 4.647 ( -0.000 -0.000 0.000) 0.000 4.699 ( 0.000 0.000 0.000) 0.000 4.707 ( -0.000 -0.000 0.000) 0.000 4.712 ( -0.000 -0.000 0.000) 0.000 4.738 ( 0.000 0.000 0.000) 0.000 4.760 ( 0.000 0.000 0.000) 0.000 4.845 ( 0.000 0.000 0.000) 0.000 4.926 ( 0.000 0.000 0.000) 0.000 4.935 ( 0.000 0.000 0.000) 0.000 5.001 ( -0.000 -0.000 0.000) 0.000 5.068 ( 0.000 0.000 0.000) 0.000 5.073 ( 0.000 0.000 0.000) 0.000 5.080 ( 0.000 0.000 0.000) 0.000 5.257 ( 0.000 0.000 0.000) 0.000 5.286 ( 0.000 0.000 0.000) 0.000 5.324 ( 0.000 0.000 0.000) 0.000 5.343 ( 0.000 0.000 0.000) 0.000 5.575 ( 0.000 0.000 0.000) 0.000 5.577 ( 0.000 0.000 0.000) 0.000 5.587 ( 0.000 0.000 0.000) 0.000 5.622 ( 0.000 0.000 0.000) 0.000 5.662 ( 0.000 0.000 0.000) 0.000 5.782 ( 0.000 0.000 0.000) 0.000 5.814 ( 0.000 0.000 0.000) 0.000 5.878 ( 0.000 0.000 0.000) 0.000 5.913 ( 0.000 0.000 0.000) 0.000 5.913 ( 0.000 0.000 0.000) 0.000 5.991 ( -0.000 -0.000 0.000) 0.000 6.006 ( 0.000 0.000 0.000) 0.000 6.012 ( 0.000 0.000 0.000) 0.000 6.023 ( 0.000 0.000 0.000) 0.000 6.123 ( 0.000 0.000 0.000) 0.000 6.202 ( 0.000 0.000 0.000) 0.000 6.288 ( 0.000 0.000 0.000) 0.000 6.374 ( 0.000 0.000 0.000) 0.000 6.381 ( -0.000 -0.000 0.000) 0.000 6.452 ( 0.000 0.000 0.000) 0.000 6.517 ( 0.000 0.000 0.000) 0.000 6.548 ( 0.000 0.000 0.000) 0.000 6.735 ( 0.000 0.000 0.000) 0.000 6.772 ( 0.000 0.000 0.000) 0.000 6.830 ( 0.000 0.000 0.000) 0.000 6.862 ( -0.000 -0.000 0.000) 0.000 6.906 ( 0.000 0.000 0.000) 0.000 7.112 ( 0.000 0.000 0.000) 0.000 7.457 ( 0.000 0.000 0.000) 0.000 7.494 ( 0.000 0.000 0.000) 0.000 7.505 ( 0.000 0.000 0.000) 0.000 7.873 ( 0.000 0.000 0.000) 0.000 8.042 ( 0.000 0.000 0.000) 0.000 8.136 ( 0.000 0.000 0.000) 0.000 8.138 ( -0.000 -0.000 0.000) 0.000 8.315 ( 0.000 0.000 0.000) 0.000 8.500 ( 0.000 0.000 0.000) 0.000 8.568 ( 0.000 0.000 0.000) 0.000 8.853 ( 0.000 0.000 0.000) 0.000 8.884 ( 0.000 0.000 0.000) 0.000 8.982 ( -0.000 -0.000 0.000) 0.000 9.008 ( 0.000 0.000 0.000) 0.000 9.102 ( 0.000 0.000 0.000) 0.000 9.119 ( 0.000 0.000 0.000) 0.000 9.143 ( 0.000 0.000 0.000) 0.000 9.165 ( 0.000 0.000 0.000) 0.000 9.199 ( 0.000 0.000 0.000) 0.000 9.371 ( 0.000 0.000 0.000) 0.000 9.432 ( 0.000 0.000 0.000) 0.000 9.493 ( 0.000 0.000 0.000) 0.000 9.522 ( 0.000 0.000 0.000) 0.000 9.720 ( 0.000 0.000 0.000) 0.000 10.135 ( 0.000 0.000 0.000) 0.000 10.293 ( 0.000 0.000 0.000) 0.000 10.519 ( 0.000 0.000 0.000) 0.000 10.595 ( 0.000 0.000 0.000) 0.000 10.694 ( 0.000 0.000 0.000) 0.000 10.869 ( 0.000 0.000 0.000) 0.000 12.155 ( 0.000 0.000 0.000) 0.000 12.372 ( 0.000 0.000 0.000) 0.000 12.383 ( 0.000 0.000 0.000) 0.000 12.446 ( 0.000 0.000 0.000) 0.000 12.611 ( 0.000 0.000 0.000) 0.000 12.637 ( 0.000 0.000 0.000) 0.000 12.719 ( 0.000 0.000 0.000) 0.000 12.817 ( 0.000 0.000 0.000) 0.000 12.971 ( 0.000 0.000 0.000) 0.000 13.291 ( 0.000 0.000 0.000) 0.000 13.346 ( 0.000 0.000 0.000) 0.000 13.419 ( 0.000 0.000 0.000) 0.000 13.923 ( 0.000 0.000 0.000) 0.000 13.965 ( 0.000 0.000 0.000) 0.000 14.117 ( 0.000 0.000 0.000) 0.000 14.126 ( 0.000 0.000 0.000) 0.000 14.139 ( -0.000 -0.000 0.000) 0.000 14.223 ( 0.000 0.000 0.000) 0.000 14.391 ( -0.000 -0.000 0.000) 0.000 14.394 ( 0.000 0.000 0.000) 0.000 14.425 ( 0.000 0.000 0.000) 0.000 14.654 ( 0.000 0.000 0.000) 0.000 14.679 ( 0.000 0.000 0.000) 0.000 14.881 ( 0.000 0.000 0.000) 0.000 14.981 ( 0.000 0.000 0.000) 0.000 15.006 ( 0.000 0.000 0.000) 0.000 15.031 ( 0.000 0.000 0.000) 0.000 15.128 ( 0.000 0.000 0.000) 0.000 15.219 ( 0.000 0.000 0.000) 0.000 15.255 ( 0.000 0.000 0.000) 0.000 15.280 ( 0.000 0.000 0.000) 0.000 15.319 ( 0.000 0.000 0.000) 0.000 15.492 ( 0.000 0.000 0.000) 0.000 15.537 ( 0.000 0.000 0.000) 0.000 15.588 ( 0.000 0.000 0.000) 0.000 15.595 ( 0.000 0.000 0.000) 0.000 19.513 ( 0.000 0.000 0.000) 0.000 19.844 ( 0.000 0.000 0.000) 0.000 19.892 ( 0.000 0.000 0.000) 0.000 19.893 ( 0.000 0.000 0.000) 0.000 19.965 ( 0.000 0.000 0.000) 0.000 20.066 ( 0.000 0.000 0.000) 0.000 25.196 ( 0.000 0.000 0.000) 0.000 25.261 ( 0.000 0.000 0.000) 0.000 25.487 ( 0.000 0.000 0.000) 0.000 25.614 ( 0.000 0.000 0.000) 0.000 25.689 ( 0.000 0.000 0.000) 0.000 25.839 ( 0.000 0.000 0.000) 0.000 27.131 ( 0.000 0.000 0.000) 0.000 27.168 ( 0.000 0.000 0.000) 0.000 27.199 ( 0.000 0.000 0.000) 0.000 27.315 ( 0.000 0.000 0.000) 0.000 27.348 ( 0.000 0.000 0.000) 0.000 27.357 ( -0.000 -0.000 0.000) 0.000 27.365 ( 0.000 0.000 0.000) 0.000 27.397 ( 0.000 0.000 0.000) 0.000 27.398 ( 0.000 0.000 0.000) 0.000 27.418 ( -0.000 -0.000 0.000) 0.000 27.419 ( 0.000 0.000 0.000) 0.000 27.488 ( 0.000 0.000 0.000) 0.000 27.584 ( 0.000 0.000 0.000) 0.000 27.687 ( 0.000 0.000 0.000) 0.000 27.725 ( 0.000 0.000 0.000) 0.000 27.776 ( 0.000 0.000 0.000) 0.000 27.901 ( -0.000 -0.000 0.000) 0.000 27.910 ( 0.000 0.000 0.000) 0.000 27.916 ( 0.000 0.000 0.000) 0.000 27.934 ( -0.000 -0.000 0.000) 0.000 28.015 ( 0.000 0.000 0.000) 0.000 28.059 ( 0.000 0.000 0.000) 0.000 28.092 ( 0.000 0.000 0.000) 0.000 28.164 ( 0.000 0.000 0.000) 0.000 28.238 ( 0.000 0.000 0.000) 0.000 28.245 ( -0.000 -0.000 0.000) 0.000 28.249 ( 0.000 0.000 0.000) 0.000 28.271 ( 0.000 0.000 0.000) 0.000 28.398 ( 0.000 0.000 0.000) 0.000 28.538 ( 0.000 0.000 0.000) 0.000 29.801 ( 0.000 0.000 0.000) 0.000 30.098 ( 0.000 0.000 0.000) 0.000 30.289 ( 0.000 0.000 0.000) 0.000 30.608 ( -0.000 -0.000 0.000) 0.000 30.669 ( 0.000 0.000 0.000) 0.000 30.777 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 8 (5/14) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.022 ( 15.624 27.061 0.000) 31.248 1.287 ( 16.604 28.758 0.000) 33.207 1.755 ( 3.183 5.514 0.000) 6.367 1.969 ( 24.766 42.897 0.000) 49.533 2.000 ( 4.988 8.640 0.000) 9.976 2.119 ( 4.087 7.079 0.000) 8.175 2.178 ( 4.574 7.923 0.000) 9.149 2.218 ( 10.935 18.940 0.000) 21.870 2.241 ( 2.423 4.196 0.000) 4.845 2.269 ( 0.411 0.711 0.000) 0.822 2.287 ( 2.486 4.306 0.000) 4.972 2.376 ( 0.100 0.173 0.000) 0.200 2.435 ( -0.649 -1.125 0.000) 1.299 2.444 ( -0.353 -0.612 0.000) 0.706 2.509 ( 4.266 7.389 0.000) 8.532 2.584 ( -3.414 -5.913 0.000) 6.827 2.595 ( -2.130 -3.689 0.000) 4.260 2.646 ( -5.364 -9.291 0.000) 10.729 2.708 ( 0.159 0.275 0.000) 0.317 2.715 ( -3.734 -6.467 0.000) 7.468 2.720 ( -3.475 -6.020 0.000) 6.951 2.769 ( 0.320 0.553 0.000) 0.639 2.773 ( 1.717 2.974 0.000) 3.434 2.826 ( 0.321 0.556 0.000) 0.642 2.838 ( -3.455 -5.984 0.000) 6.909 2.861 ( -3.512 -6.083 0.000) 7.024 2.897 ( 1.188 2.058 0.000) 2.377 2.929 ( -4.464 -7.732 0.000) 8.928 3.011 ( 4.031 6.983 0.000) 8.063 3.101 ( 0.986 1.707 0.000) 1.971 3.131 ( 6.326 10.956 0.000) 12.651 3.174 ( 1.902 3.295 0.000) 3.805 3.206 ( 1.708 2.958 0.000) 3.415 3.287 ( -0.639 -1.107 0.000) 1.278 3.339 ( 0.937 1.623 0.000) 1.874 3.342 ( 0.497 0.861 0.000) 0.994 3.352 ( 0.461 0.799 0.000) 0.922 3.352 ( -0.993 -1.720 0.000) 1.987 3.366 ( 0.357 0.618 0.000) 0.714 3.370 ( 3.002 5.200 0.000) 6.005 3.370 ( -0.032 -0.055 0.000) 0.064 3.429 ( 0.785 1.360 0.000) 1.570 3.456 ( 2.275 3.941 0.000) 4.551 3.464 ( -0.513 -0.888 0.000) 1.026 3.515 ( -0.997 -1.726 0.000) 1.993 3.548 ( 0.406 0.704 0.000) 0.813 3.561 ( 0.702 1.216 0.000) 1.404 3.605 ( 1.064 1.843 0.000) 2.129 3.661 ( 1.100 1.906 0.000) 2.201 3.683 ( -3.083 -5.341 0.000) 6.167 3.742 ( 2.390 4.140 0.000) 4.780 3.785 ( -2.050 -3.550 0.000) 4.100 3.789 ( 0.866 1.500 0.000) 1.732 3.839 ( 1.752 3.035 0.000) 3.505 3.857 ( -1.554 -2.692 0.000) 3.109 3.933 ( -3.477 -6.022 0.000) 6.954 3.956 ( 6.642 11.504 0.000) 13.283 4.007 ( 1.477 2.558 0.000) 2.954 4.039 ( -5.808 -10.060 0.000) 11.616 4.106 ( -0.883 -1.529 0.000) 1.765 4.129 ( -1.554 -2.691 0.000) 3.108 4.150 ( -2.134 -3.696 0.000) 4.268 4.188 ( -2.603 -4.508 0.000) 5.206 4.201 ( -1.426 -2.470 0.000) 2.852 4.230 ( 2.702 4.680 0.000) 5.404 4.270 ( -0.461 -0.798 0.000) 0.921 4.281 ( 0.434 0.751 0.000) 0.867 4.353 ( -4.118 -7.132 0.000) 8.236 4.387 ( -3.891 -6.739 0.000) 7.781 4.451 ( 2.753 4.769 0.000) 5.507 4.470 ( -3.144 -5.445 0.000) 6.287 4.478 ( 1.232 2.134 0.000) 2.464 4.511 ( 0.476 0.824 0.000) 0.951 4.543 ( -6.193 -10.726 0.000) 12.385 4.606 ( -5.270 -9.128 0.000) 10.540 4.611 ( 2.112 3.658 0.000) 4.224 4.751 ( 1.104 1.912 0.000) 2.207 4.804 ( -3.598 -6.231 0.000) 7.195 4.831 ( -9.264 -16.046 0.000) 18.528 4.852 ( -1.674 -2.899 0.000) 3.348 4.936 ( -5.794 -10.036 0.000) 11.589 4.967 ( 0.148 0.257 0.000) 0.296 5.023 ( -2.329 -4.034 0.000) 4.658 5.034 ( -1.025 -1.776 0.000) 2.051 5.042 ( -5.260 -9.111 0.000) 10.521 5.067 ( -0.138 -0.239 0.000) 0.276 5.082 ( -0.806 -1.397 0.000) 1.613 5.261 ( -0.588 -1.018 0.000) 1.175 5.346 ( 2.392 4.143 0.000) 4.784 5.371 ( -4.282 -7.416 0.000) 8.563 5.375 ( -4.314 -7.471 0.000) 8.627 5.400 ( -6.242 -10.811 0.000) 12.484 5.422 ( -0.036 -0.062 0.000) 0.072 5.482 ( 3.929 6.806 0.000) 7.859 5.498 ( -1.516 -2.626 0.000) 3.032 5.610 ( -1.662 -2.879 0.000) 3.325 5.710 ( 1.172 2.029 0.000) 2.343 5.806 ( 1.676 2.904 0.000) 3.353 5.821 ( 1.588 2.751 0.000) 3.176 5.872 ( 1.490 2.580 0.000) 2.979 5.897 ( -1.870 -3.239 0.000) 3.740 5.905 ( 1.239 2.145 0.000) 2.477 5.951 ( 0.118 0.204 0.000) 0.235 6.011 ( 1.056 1.829 0.000) 2.112 6.038 ( 2.431 4.210 0.000) 4.861 6.041 ( 0.865 1.498 0.000) 1.729 6.112 ( 0.809 1.401 0.000) 1.618 6.177 ( -1.352 -2.341 0.000) 2.704 6.221 ( -0.932 -1.614 0.000) 1.864 6.328 ( 3.470 6.010 0.000) 6.940 6.374 ( 3.409 5.904 0.000) 6.817 6.489 ( 0.022 0.037 0.000) 0.043 6.524 ( -2.236 -3.872 0.000) 4.471 6.532 ( 2.041 3.535 0.000) 4.081 6.623 ( -2.218 -3.842 0.000) 4.437 6.766 ( 2.073 3.591 0.000) 4.146 6.810 ( 2.651 4.592 0.000) 5.303 6.861 ( -1.333 -2.309 0.000) 2.666 6.903 ( 0.976 1.690 0.000) 1.951 7.132 ( -0.589 -1.020 0.000) 1.178 7.363 ( 2.618 4.535 0.000) 5.237 7.497 ( -1.244 -2.155 0.000) 2.488 7.563 ( -2.325 -4.027 0.000) 4.650 7.968 ( 0.383 0.663 0.000) 0.766 8.064 ( -0.592 -1.026 0.000) 1.185 8.107 ( -5.621 -9.737 0.000) 11.243 8.363 ( -2.251 -3.898 0.000) 4.501 8.387 ( 0.942 1.632 0.000) 1.885 8.450 ( -1.630 -2.823 0.000) 3.260 8.487 ( -1.538 -2.664 0.000) 3.076 8.837 ( 0.564 0.977 0.000) 1.128 8.875 ( 1.675 2.902 0.000) 3.351 8.910 ( 4.406 7.631 0.000) 8.811 8.965 ( 1.445 2.503 0.000) 2.890 8.980 ( 2.160 3.740 0.000) 4.319 9.134 ( -3.016 -5.224 0.000) 6.032 9.142 ( -0.438 -0.759 0.000) 0.877 9.150 ( -1.652 -2.861 0.000) 3.303 9.293 ( 1.691 2.929 0.000) 3.382 9.323 ( 1.824 3.159 0.000) 3.647 9.345 ( 2.904 5.031 0.000) 5.809 9.362 ( 2.927 5.069 0.000) 5.853 9.878 ( -6.426 -11.129 0.000) 12.851 9.966 ( -3.802 -6.585 0.000) 7.604 10.095 ( -9.392 -16.268 0.000) 18.784 10.282 ( -3.398 -5.886 0.000) 6.796 10.520 ( 4.281 7.415 0.000) 8.562 10.614 ( 1.434 2.483 0.000) 2.868 10.653 ( 3.934 6.813 0.000) 7.867 10.742 ( 3.032 5.251 0.000) 6.063 12.261 ( -2.369 -4.103 0.000) 4.738 12.335 ( -1.109 -1.921 0.000) 2.218 12.414 ( -0.651 -1.127 0.000) 1.302 12.441 ( 0.039 0.067 0.000) 0.078 12.645 ( -0.486 -0.841 0.000) 0.971 12.648 ( -0.958 -1.659 0.000) 1.915 12.698 ( 0.583 1.010 0.000) 1.166 12.801 ( 1.213 2.101 0.000) 2.426 12.973 ( -0.061 -0.106 0.000) 0.122 13.298 ( 0.119 0.207 0.000) 0.239 13.346 ( 0.619 1.073 0.000) 1.239 13.354 ( 1.003 1.737 0.000) 2.006 13.960 ( -2.911 -5.043 0.000) 5.823 14.047 ( -0.361 -0.625 0.000) 0.722 14.086 ( -0.774 -1.341 0.000) 1.548 14.136 ( -0.417 -0.722 0.000) 0.834 14.150 ( 1.127 1.952 0.000) 2.254 14.189 ( 1.975 3.420 0.000) 3.949 14.303 ( 2.842 4.923 0.000) 5.685 14.329 ( -0.333 -0.578 0.000) 0.667 14.483 ( -0.002 -0.003 0.000) 0.004 14.667 ( -0.738 -1.278 0.000) 1.476 14.698 ( -0.561 -0.971 0.000) 1.122 14.900 ( -0.141 -0.244 0.000) 0.282 14.985 ( 0.087 0.150 0.000) 0.174 15.006 ( -1.028 -1.781 0.000) 2.056 15.007 ( -0.931 -1.613 0.000) 1.862 15.214 ( 0.799 1.384 0.000) 1.598 15.228 ( -0.346 -0.600 0.000) 0.693 15.254 ( 1.360 2.355 0.000) 2.720 15.301 ( -2.717 -4.706 0.000) 5.434 15.312 ( 0.333 0.578 0.000) 0.667 15.385 ( 1.728 2.993 0.000) 3.455 15.434 ( 2.307 3.996 0.000) 4.614 15.581 ( 2.047 3.545 0.000) 4.094 15.601 ( 0.019 0.033 0.000) 0.038 19.580 ( -2.713 -4.699 0.000) 5.426 19.801 ( 1.382 2.394 0.000) 2.765 19.911 ( -0.431 -0.747 0.000) 0.862 19.921 ( -0.716 -1.241 0.000) 1.432 19.936 ( 0.939 1.627 0.000) 1.879 20.067 ( -0.030 -0.053 0.000) 0.061 25.203 ( -3.100 -5.369 0.000) 6.199 25.403 ( 1.549 2.683 0.000) 3.098 25.436 ( -0.947 -1.641 0.000) 1.894 25.556 ( 1.063 1.840 0.000) 2.125 25.588 ( 2.395 4.148 0.000) 4.790 26.006 ( -5.321 -9.217 0.000) 10.642 27.169 ( -0.041 -0.071 0.000) 0.082 27.188 ( -2.389 -4.137 0.000) 4.777 27.190 ( 0.236 0.409 0.000) 0.472 27.232 ( 0.044 0.075 0.000) 0.087 27.283 ( -1.111 -1.925 0.000) 2.222 27.320 ( -1.020 -1.767 0.000) 2.040 27.352 ( 0.791 1.370 0.000) 1.582 27.353 ( 0.146 0.253 0.000) 0.292 27.436 ( 1.450 2.511 0.000) 2.899 27.518 ( 0.584 1.012 0.000) 1.168 27.544 ( -1.546 -2.677 0.000) 3.091 27.552 ( 0.029 0.050 0.000) 0.058 27.590 ( 2.809 4.865 0.000) 5.617 27.651 ( 0.932 1.615 0.000) 1.864 27.716 ( -2.693 -4.665 0.000) 5.387 27.721 ( 1.669 2.891 0.000) 3.338 27.787 ( 4.168 7.219 0.000) 8.336 27.841 ( 2.369 4.103 0.000) 4.738 27.868 ( 0.990 1.714 0.000) 1.979 27.877 ( 6.141 10.636 0.000) 12.282 27.910 ( 3.470 6.009 0.000) 6.939 27.981 ( 1.872 3.242 0.000) 3.743 28.023 ( 2.009 3.480 0.000) 4.019 28.142 ( -0.825 -1.428 0.000) 1.649 28.198 ( 0.380 0.658 0.000) 0.760 28.204 ( 0.655 1.135 0.000) 1.310 28.254 ( 1.266 2.193 0.000) 2.532 28.280 ( 1.910 3.308 0.000) 3.820 28.305 ( -0.663 -1.149 0.000) 1.327 28.644 ( -2.642 -4.575 0.000) 5.283 29.840 ( -1.330 -2.303 0.000) 2.660 30.199 ( -4.485 -7.768 0.000) 8.970 30.463 ( -5.155 -8.929 0.000) 10.310 30.473 ( 2.567 4.445 0.000) 5.133 30.836 ( -3.822 -6.620 0.000) 7.644 30.861 ( -2.933 -5.080 0.000) 5.866 ======================= Grid point 9 (6/14) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.548 ( 16.259 20.969 0.000) 26.534 1.742 ( 13.175 5.213 0.000) 14.169 1.943 ( 12.073 5.354 0.000) 13.207 2.047 ( -14.695 -5.035 0.000) 15.533 2.091 ( 1.128 2.790 0.000) 3.009 2.200 ( -7.587 -12.893 0.000) 14.959 2.234 ( 3.469 -2.789 0.000) 4.451 2.259 ( -10.285 0.476 0.000) 10.296 2.270 ( 1.534 0.099 0.000) 1.537 2.298 ( 3.376 -4.398 0.000) 5.544 2.327 ( 2.755 -4.753 0.000) 5.494 2.412 ( -0.859 -4.207 0.000) 4.294 2.469 ( 5.114 1.590 0.000) 5.355 2.496 ( -0.042 1.797 0.000) 1.798 2.525 ( -0.981 0.185 0.000) 0.999 2.585 ( -1.258 4.899 0.000) 5.058 2.588 ( 1.086 0.116 0.000) 1.092 2.607 ( 1.650 1.996 0.000) 2.590 2.711 ( 0.502 1.238 0.000) 1.336 2.733 ( -0.192 -4.274 0.000) 4.278 2.741 ( -0.730 1.222 0.000) 1.424 2.762 ( -4.429 -3.915 0.000) 5.911 2.769 ( 3.823 5.638 0.000) 6.812 2.792 ( 0.748 2.129 0.000) 2.257 2.838 ( 1.381 0.141 0.000) 1.388 2.844 ( -0.839 2.501 0.000) 2.638 2.886 ( -6.737 6.593 0.000) 9.426 2.969 ( 14.949 26.528 0.000) 30.450 3.164 ( 0.672 3.931 0.000) 3.988 3.249 ( 0.056 3.262 0.000) 3.263 3.254 ( 6.271 6.846 0.000) 9.284 3.269 ( -0.879 0.798 0.000) 1.187 3.272 ( 6.553 6.825 0.000) 9.461 3.293 ( 0.180 0.986 0.000) 1.002 3.342 ( -0.276 -0.592 0.000) 0.653 3.357 ( -1.660 4.999 0.000) 5.267 3.363 ( -0.554 -0.195 0.000) 0.587 3.373 ( 4.299 0.647 0.000) 4.347 3.386 ( 1.503 0.201 0.000) 1.516 3.427 ( 0.676 -1.734 0.000) 1.861 3.440 ( -1.115 2.731 0.000) 2.950 3.458 ( 3.489 0.020 0.000) 3.489 3.480 ( -0.626 2.352 0.000) 2.433 3.515 ( 4.382 1.443 0.000) 4.613 3.548 ( -2.928 5.008 0.000) 5.802 3.564 ( 4.865 2.966 0.000) 5.698 3.589 ( 1.924 2.484 0.000) 3.142 3.610 ( 1.654 1.152 0.000) 2.015 3.634 ( 0.303 -1.507 0.000) 1.537 3.685 ( -0.245 2.497 0.000) 2.509 3.715 ( -9.073 -1.542 0.000) 9.203 3.715 ( -3.376 2.905 0.000) 4.454 3.770 ( -5.110 -8.941 0.000) 10.299 3.794 ( 0.372 -8.093 0.000) 8.102 3.865 ( 1.898 2.222 0.000) 2.922 3.895 ( 3.514 -4.103 0.000) 5.402 3.926 ( -5.029 -1.225 0.000) 5.176 3.966 ( 0.555 -6.063 0.000) 6.088 4.009 ( -3.302 -2.477 0.000) 4.128 4.063 ( -4.031 -0.079 0.000) 4.032 4.070 ( -0.182 0.314 0.000) 0.363 4.093 ( 2.494 -6.203 0.000) 6.685 4.109 ( -2.601 -3.366 0.000) 4.254 4.182 ( -0.383 -1.684 0.000) 1.727 4.249 ( -3.018 2.278 0.000) 3.781 4.274 ( -5.076 0.302 0.000) 5.085 4.298 ( 0.481 3.848 0.000) 3.878 4.312 ( -4.634 -2.587 0.000) 5.307 4.318 ( 1.717 1.940 0.000) 2.591 4.374 ( -1.556 -1.775 0.000) 2.360 4.411 ( 9.068 1.968 0.000) 9.279 4.457 ( 0.958 -6.774 0.000) 6.841 4.492 ( -2.825 -3.370 0.000) 4.398 4.500 ( -2.949 5.566 0.000) 6.299 4.557 ( -2.551 0.226 0.000) 2.561 4.614 ( 0.134 -6.384 0.000) 6.385 4.675 ( 0.196 -9.516 0.000) 9.518 4.679 ( -6.259 -11.472 0.000) 13.068 4.696 ( 6.484 1.765 0.000) 6.720 4.777 ( 0.914 3.475 0.000) 3.593 4.830 ( -4.632 3.440 0.000) 5.770 4.893 ( -4.047 3.352 0.000) 5.255 4.944 ( 0.740 -2.239 0.000) 2.358 4.997 ( 0.954 -6.761 0.000) 6.827 4.999 ( -3.550 0.156 0.000) 3.554 5.058 ( -7.592 -2.020 0.000) 7.856 5.069 ( 0.070 0.337 0.000) 0.345 5.114 ( -0.062 -4.178 0.000) 4.179 5.141 ( -6.806 -9.147 0.000) 11.402 5.233 ( -0.989 -7.371 0.000) 7.437 5.312 ( 4.060 -4.542 0.000) 6.092 5.377 ( 0.217 -5.247 0.000) 5.252 5.472 ( 2.015 -4.759 0.000) 5.168 5.513 ( 2.772 5.020 0.000) 5.734 5.548 ( 1.358 -6.569 0.000) 6.708 5.607 ( 2.869 5.825 0.000) 6.493 5.769 ( -1.178 7.427 0.000) 7.520 5.793 ( -4.637 -3.097 0.000) 5.576 5.849 ( -1.447 3.089 0.000) 3.411 5.881 ( 2.570 2.438 0.000) 3.543 5.931 ( -0.692 2.374 0.000) 2.473 5.950 ( 3.412 1.652 0.000) 3.791 5.954 ( 0.830 -1.916 0.000) 2.088 6.007 ( -2.602 1.595 0.000) 3.052 6.021 ( -2.406 -0.126 0.000) 2.409 6.086 ( -4.037 0.608 0.000) 4.083 6.098 ( 1.887 -0.594 0.000) 1.979 6.183 ( 3.610 -0.246 0.000) 3.619 6.206 ( 2.477 -4.605 0.000) 5.229 6.362 ( 0.358 -2.461 0.000) 2.487 6.417 ( 0.484 -1.452 0.000) 1.530 6.482 ( -3.228 5.317 0.000) 6.220 6.496 ( 1.111 -0.116 0.000) 1.117 6.547 ( -1.685 -3.647 0.000) 4.017 6.691 ( 5.941 4.921 0.000) 7.714 6.804 ( -2.601 -1.372 0.000) 2.941 6.829 ( 1.305 2.998 0.000) 3.269 6.867 ( 0.119 -0.623 0.000) 0.634 6.906 ( 0.165 1.057 0.000) 1.069 7.171 ( -0.231 6.863 0.000) 6.866 7.455 ( -1.503 -3.098 0.000) 3.444 7.505 ( 3.323 6.352 0.000) 7.169 7.508 ( 0.319 2.315 0.000) 2.337 7.882 ( -5.669 -9.300 0.000) 10.891 7.985 ( 1.653 -4.064 0.000) 4.388 8.112 ( 3.271 5.709 0.000) 6.579 8.256 ( -9.285 0.345 0.000) 9.292 8.341 ( -2.442 0.652 0.000) 2.528 8.451 ( 2.936 -2.976 0.000) 4.180 8.469 ( 4.752 -8.497 0.000) 9.735 8.852 ( 0.243 0.339 0.000) 0.417 8.888 ( -0.452 -0.540 0.000) 0.704 8.974 ( -0.401 0.098 0.000) 0.412 9.036 ( -1.111 -0.057 0.000) 1.112 9.075 ( 2.144 0.140 0.000) 2.149 9.113 ( 4.221 7.633 0.000) 8.723 9.121 ( -0.520 -2.263 0.000) 2.322 9.138 ( 3.315 4.409 0.000) 5.516 9.321 ( -3.503 6.974 0.000) 7.805 9.383 ( 0.939 3.181 0.000) 3.316 9.453 ( 2.123 6.314 0.000) 6.661 9.459 ( 3.714 0.131 0.000) 3.716 9.613 ( -12.768 -9.144 0.000) 15.705 9.738 ( -7.384 -5.315 0.000) 9.098 9.947 ( 6.784 -16.313 0.000) 17.668 10.204 ( 1.623 -6.914 0.000) 7.102 10.598 ( -2.979 6.439 0.000) 7.095 10.674 ( 3.002 1.399 0.000) 3.312 10.727 ( -3.253 8.178 0.000) 8.801 10.842 ( 3.441 0.941 0.000) 3.567 12.190 ( -3.028 0.798 0.000) 3.131 12.317 ( 2.187 -4.421 0.000) 4.932 12.395 ( -0.910 0.314 0.000) 0.962 12.439 ( 0.375 -0.870 0.000) 0.947 12.620 ( -0.911 -0.144 0.000) 0.922 12.634 ( 0.015 -0.637 0.000) 0.638 12.715 ( 0.458 0.295 0.000) 0.545 12.835 ( -0.033 2.090 0.000) 2.090 12.973 ( -0.021 0.171 0.000) 0.173 13.305 ( -0.387 1.308 0.000) 1.364 13.353 ( -0.343 0.791 0.000) 0.862 13.394 ( 2.007 -0.465 0.000) 2.060 13.860 ( -0.684 -5.949 0.000) 5.989 14.029 ( -2.003 2.005 0.000) 2.834 14.088 ( 1.278 -1.126 0.000) 1.703 14.139 ( 0.309 1.534 0.000) 1.565 14.168 ( -1.184 1.284 0.000) 1.746 14.226 ( -0.106 0.363 0.000) 0.378 14.350 ( 2.609 2.182 0.000) 3.401 14.393 ( 1.961 0.924 0.000) 2.167 14.460 ( -2.045 0.317 0.000) 2.069 14.651 ( -0.021 -0.505 0.000) 0.505 14.673 ( -0.471 -1.456 0.000) 1.530 14.907 ( -1.178 2.512 0.000) 2.775 14.969 ( 1.607 -2.482 0.000) 2.956 14.984 ( -0.106 -1.636 0.000) 1.640 15.010 ( 0.277 0.389 0.000) 0.477 15.197 ( -3.426 1.168 0.000) 3.620 15.214 ( 0.264 -1.348 0.000) 1.373 15.225 ( -0.638 -0.703 0.000) 0.950 15.306 ( 0.368 1.483 0.000) 1.528 15.318 ( 0.086 0.012 0.000) 0.087 15.461 ( 4.502 0.004 0.000) 4.502 15.510 ( 0.865 3.522 0.000) 3.627 15.580 ( -0.227 -2.198 0.000) 2.209 15.618 ( -0.430 0.933 0.000) 1.028 19.511 ( -1.042 -2.078 0.000) 2.324 19.847 ( 1.044 1.831 0.000) 2.108 19.891 ( -0.354 -0.785 0.000) 0.862 19.898 ( -0.909 -0.499 0.000) 1.037 19.972 ( 0.611 1.784 0.000) 1.886 20.056 ( -0.069 -1.356 0.000) 1.358 25.121 ( 0.199 -5.213 0.000) 5.217 25.376 ( -4.536 4.898 0.000) 6.675 25.477 ( 1.714 0.425 0.000) 1.766 25.587 ( 1.960 -1.108 0.000) 2.251 25.675 ( 2.943 3.930 0.000) 4.910 25.851 ( -3.940 -5.589 0.000) 6.839 27.125 ( -0.843 -2.288 0.000) 2.439 27.156 ( -0.052 -0.381 0.000) 0.385 27.217 ( 0.877 -0.352 0.000) 0.945 27.248 ( 1.941 -1.309 0.000) 2.341 27.268 ( 1.469 -2.181 0.000) 2.630 27.293 ( 0.755 -3.386 0.000) 3.469 27.314 ( -0.576 -2.029 0.000) 2.109 27.413 ( 4.277 0.462 0.000) 4.302 27.468 ( -1.718 5.022 0.000) 5.308 27.495 ( -3.826 3.901 0.000) 5.464 27.502 ( -3.049 3.328 0.000) 4.514 27.571 ( 1.236 -1.021 0.000) 1.603 27.582 ( -7.097 -1.565 0.000) 7.267 27.684 ( 2.018 2.906 0.000) 3.538 27.718 ( 1.756 1.886 0.000) 2.577 27.771 ( 1.387 0.760 0.000) 1.582 27.883 ( 1.181 -0.650 0.000) 1.348 27.906 ( 2.539 4.496 0.000) 5.164 27.918 ( 1.704 2.550 0.000) 3.067 27.961 ( -2.591 3.024 0.000) 3.982 28.010 ( 1.895 1.806 0.000) 2.618 28.048 ( 3.750 -1.254 0.000) 3.954 28.082 ( 0.028 3.174 0.000) 3.174 28.147 ( 1.665 0.084 0.000) 1.668 28.218 ( 1.455 0.074 0.000) 1.457 28.228 ( 0.848 0.611 0.000) 1.045 28.265 ( -1.431 -1.109 0.000) 1.810 28.294 ( -0.053 2.765 0.000) 2.766 28.367 ( 3.315 1.248 0.000) 3.542 28.550 ( -2.733 -3.376 0.000) 4.344 29.805 ( -0.736 -0.864 0.000) 1.135 30.105 ( -0.917 -0.636 0.000) 1.116 30.286 ( -4.091 -7.461 0.000) 8.509 30.577 ( 4.241 4.491 0.000) 6.177 30.705 ( -4.826 -4.449 0.000) 6.564 30.766 ( -1.535 -4.415 0.000) 4.674 ======================= Grid point 15 (7/14) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 Number of triplets: 14 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.751 ( -0.000 -0.000 0.000) 0.000 1.916 ( -6.782 -11.747 0.000) 13.565 1.916 ( 6.782 11.747 0.000) 13.565 2.020 ( -1.945 -3.369 0.000) 3.890 2.020 ( 1.945 3.369 0.000) 3.890 2.116 ( -0.000 -0.000 0.000) 0.000 2.125 ( -0.000 -0.000 0.000) 0.000 2.179 ( -0.000 -0.000 0.000) 0.000 2.304 ( -0.197 -0.342 0.000) 0.394 2.304 ( 0.197 0.342 0.000) 0.394 2.368 ( -0.000 -0.000 0.000) 0.000 2.380 ( -5.581 -9.666 0.000) 11.162 2.380 ( 5.581 9.666 0.000) 11.162 2.520 ( -0.000 -0.000 0.000) 0.000 2.567 ( -1.691 -2.929 0.000) 3.382 2.567 ( 1.691 2.929 0.000) 3.382 2.633 ( -1.815 -3.143 0.000) 3.629 2.633 ( 1.815 3.143 0.000) 3.629 2.683 ( -2.235 -3.871 0.000) 4.470 2.683 ( 2.235 3.871 0.000) 4.470 2.713 ( -0.000 -0.000 0.000) 0.000 2.719 ( -0.000 -0.000 0.000) 0.000 2.830 ( -0.000 -0.000 0.000) 0.000 2.871 ( -0.793 -1.373 0.000) 1.586 2.871 ( 0.793 1.373 0.000) 1.586 2.904 ( -2.341 -4.054 0.000) 4.681 2.904 ( 2.341 4.054 0.000) 4.681 3.275 ( -0.521 -0.903 0.000) 1.043 3.275 ( 0.521 0.903 0.000) 1.043 3.300 ( -1.361 -2.357 0.000) 2.722 3.300 ( 1.361 2.357 0.000) 2.722 3.306 ( -0.000 -0.000 0.000) 0.000 3.328 ( -1.773 -3.072 0.000) 3.547 3.328 ( 1.773 3.072 0.000) 3.547 3.359 ( -0.000 -0.000 0.000) 0.000 3.365 ( -0.000 -0.000 0.000) 0.000 3.376 ( -0.000 -0.000 0.000) 0.000 3.402 ( -0.000 -0.000 0.000) 0.000 3.423 ( -2.839 -4.918 0.000) 5.679 3.423 ( 2.839 4.918 0.000) 5.679 3.434 ( -0.950 -1.645 0.000) 1.900 3.434 ( 0.950 1.645 0.000) 1.900 3.539 ( 0.000 0.000 0.000) 0.000 3.553 ( -2.341 -4.054 0.000) 4.682 3.553 ( 2.341 4.054 0.000) 4.682 3.566 ( -1.289 -2.233 0.000) 2.578 3.566 ( 1.289 2.233 0.000) 2.578 3.689 ( -0.000 -0.000 0.000) 0.000 3.706 ( -0.000 -0.000 0.000) 0.000 3.728 ( 0.000 0.000 0.000) 0.000 3.749 ( -4.444 -7.697 0.000) 8.887 3.749 ( 4.444 7.697 0.000) 8.887 3.756 ( -4.045 -7.007 0.000) 8.090 3.756 ( 4.045 7.007 0.000) 8.090 3.782 ( -0.000 -0.000 0.000) 0.000 3.787 ( -1.808 -3.131 0.000) 3.615 3.787 ( 1.808 3.131 0.000) 3.615 3.913 ( -0.000 -0.000 0.000) 0.000 3.970 ( -0.000 -0.000 0.000) 0.000 4.047 ( -0.859 -1.488 0.000) 1.718 4.047 ( 0.859 1.488 0.000) 1.718 4.117 ( -2.274 -3.940 0.000) 4.549 4.117 ( 2.274 3.939 0.000) 4.549 4.144 ( -4.016 -6.956 0.000) 8.032 4.144 ( 4.016 6.956 0.000) 8.032 4.281 ( -1.238 -2.144 0.000) 2.476 4.281 ( 1.238 2.144 0.000) 2.476 4.373 ( -1.895 -3.283 0.000) 3.790 4.373 ( 1.895 3.283 0.000) 3.790 4.379 ( -0.000 -0.000 0.000) 0.000 4.405 ( -2.541 -4.402 0.000) 5.083 4.405 ( 2.541 4.402 0.000) 5.083 4.450 ( -0.000 -0.000 0.000) 0.000 4.508 ( -0.000 -0.000 0.000) 0.000 4.543 ( -0.000 -0.000 0.000) 0.000 4.560 ( -0.000 -0.000 0.000) 0.000 4.578 ( -1.339 -2.319 0.000) 2.677 4.578 ( 1.339 2.319 0.000) 2.677 4.675 ( -0.000 -0.000 0.000) 0.000 4.891 ( -2.306 -3.994 0.000) 4.612 4.891 ( 2.306 3.994 0.000) 4.612 4.911 ( -0.000 -0.000 0.000) 0.000 4.921 ( -1.860 -3.221 0.000) 3.720 4.921 ( 1.860 3.221 0.000) 3.720 4.963 ( 0.000 0.000 0.000) 0.000 5.012 ( -0.000 -0.000 0.000) 0.000 5.057 ( -1.347 -2.333 0.000) 2.693 5.057 ( 1.347 2.333 0.000) 2.693 5.078 ( -0.000 -0.000 0.000) 0.000 5.199 ( -1.722 -2.982 0.000) 3.443 5.199 ( 1.722 2.982 0.000) 3.443 5.273 ( -0.000 -0.000 0.000) 0.000 5.454 ( -1.190 -2.061 0.000) 2.380 5.454 ( 1.190 2.061 0.000) 2.380 5.646 ( -2.174 -3.766 0.000) 4.348 5.646 ( 2.174 3.766 0.000) 4.348 5.734 ( 0.000 0.000 0.000) 0.000 5.872 ( -0.000 -0.000 0.000) 0.000 5.906 ( -1.053 -1.823 0.000) 2.105 5.906 ( 1.053 1.823 0.000) 2.105 5.909 ( -0.000 -0.000 0.000) 0.000 5.943 ( -0.000 -0.000 0.000) 0.000 5.990 ( -1.271 -2.202 0.000) 2.542 5.990 ( 1.271 2.202 0.000) 2.542 6.067 ( -1.404 -2.432 0.000) 2.808 6.067 ( 1.404 2.432 0.000) 2.808 6.098 ( -0.997 -1.726 0.000) 1.993 6.098 ( 0.997 1.726 0.000) 1.993 6.250 ( -2.564 -4.441 0.000) 5.128 6.250 ( 2.564 4.441 0.000) 5.128 6.421 ( -0.000 -0.000 0.000) 0.000 6.499 ( -0.538 -0.931 0.000) 1.075 6.499 ( 0.538 0.931 0.000) 1.075 6.556 ( -0.000 -0.000 0.000) 0.000 6.768 ( -1.374 -2.380 0.000) 2.748 6.768 ( 1.374 2.380 0.000) 2.748 6.860 ( -0.128 -0.222 0.000) 0.256 6.860 ( 0.128 0.222 0.000) 0.256 6.919 ( -0.000 -0.000 0.000) 0.000 7.334 ( -4.167 -7.218 0.000) 8.335 7.334 ( 4.167 7.218 0.000) 8.335 7.538 ( -0.000 -0.000 0.000) 0.000 7.683 ( -5.278 -9.142 0.000) 10.556 7.683 ( 5.278 9.142 0.000) 10.556 7.931 ( -0.000 -0.000 0.000) 0.000 8.269 ( -0.000 -0.000 0.000) 0.000 8.274 ( -2.737 -4.741 0.000) 5.474 8.274 ( 2.737 4.741 0.000) 5.474 8.381 ( -1.643 -2.846 0.000) 3.286 8.381 ( 1.643 2.846 0.000) 3.286 8.853 ( -0.000 -0.000 0.000) 0.000 8.880 ( -0.000 -0.000 0.000) 0.000 8.960 ( -0.000 -0.000 0.000) 0.000 9.074 ( -0.584 -1.012 0.000) 1.169 9.074 ( 0.584 1.012 0.000) 1.169 9.078 ( -0.000 -0.000 0.000) 0.000 9.146 ( -0.000 -0.000 0.000) 0.000 9.353 ( -5.056 -8.757 0.000) 10.112 9.353 ( 5.056 8.757 0.000) 10.112 9.428 ( -1.763 -3.054 0.000) 3.526 9.428 ( 1.763 3.054 0.000) 3.526 9.494 ( -0.000 -0.000 0.000) 0.000 9.611 ( -4.601 -7.970 0.000) 9.203 9.611 ( 4.601 7.970 0.000) 9.203 9.728 ( -0.000 -0.000 0.000) 0.000 10.131 ( -0.000 -0.000 0.000) 0.000 10.677 ( -0.625 -1.082 0.000) 1.250 10.677 ( 0.625 1.082 0.000) 1.250 10.833 ( -1.199 -2.077 0.000) 2.398 10.833 ( 1.199 2.077 0.000) 2.398 12.235 ( -1.800 -3.117 0.000) 3.600 12.235 ( 1.800 3.117 0.000) 3.600 12.413 ( -0.699 -1.211 0.000) 1.399 12.413 ( 0.699 1.211 0.000) 1.399 12.623 ( -0.223 -0.386 0.000) 0.445 12.623 ( 0.223 0.386 0.000) 0.445 12.718 ( -0.000 -0.000 0.000) 0.000 12.858 ( -0.000 -0.000 0.000) 0.000 12.975 ( -0.000 -0.000 0.000) 0.000 13.341 ( -0.967 -1.675 0.000) 1.934 13.341 ( 0.967 1.675 0.000) 1.934 13.389 ( -0.000 -0.000 0.000) 0.000 13.795 ( -0.000 -0.000 0.000) 0.000 14.061 ( -0.737 -1.276 0.000) 1.474 14.061 ( 0.737 1.276 0.000) 1.474 14.170 ( -0.614 -1.064 0.000) 1.229 14.170 ( 0.614 1.064 0.000) 1.229 14.229 ( -0.000 -0.000 0.000) 0.000 14.388 ( -0.897 -1.554 0.000) 1.794 14.388 ( 0.897 1.554 0.000) 1.794 14.469 ( -0.000 -0.000 0.000) 0.000 14.650 ( -0.292 -0.506 0.000) 0.584 14.650 ( 0.292 0.506 0.000) 0.584 14.925 ( -0.000 -0.000 0.000) 0.000 14.972 ( -0.000 -0.000 0.000) 0.000 14.982 ( -1.518 -2.630 0.000) 3.037 14.982 ( 1.518 2.630 0.000) 3.037 15.191 ( -0.265 -0.458 0.000) 0.529 15.191 ( 0.265 0.458 0.000) 0.529 15.232 ( -0.000 -0.000 0.000) 0.000 15.317 ( -0.000 -0.000 0.000) 0.000 15.329 ( -0.000 -0.000 0.000) 0.000 15.498 ( -1.744 -3.020 0.000) 3.488 15.498 ( 1.744 3.020 0.000) 3.488 15.597 ( -1.425 -2.468 0.000) 2.850 15.597 ( 1.425 2.468 0.000) 2.850 19.489 ( -0.000 -0.000 0.000) 0.000 19.879 ( -0.657 -1.137 0.000) 1.313 19.879 ( 0.657 1.137 0.000) 1.313 19.882 ( -0.000 -0.000 0.000) 0.000 20.017 ( -1.235 -2.140 0.000) 2.471 20.017 ( 1.235 2.140 0.000) 2.471 25.067 ( -0.000 -0.000 0.000) 0.000 25.417 ( -0.000 -0.000 0.000) 0.000 25.537 ( -2.029 -3.515 0.000) 4.058 25.537 ( 2.029 3.515 0.000) 4.058 25.752 ( -2.154 -3.731 0.000) 4.309 25.752 ( 2.154 3.731 0.000) 4.309 27.099 ( -0.000 -0.000 0.000) 0.000 27.140 ( -0.000 -0.000 0.000) 0.000 27.234 ( -0.000 -0.000 0.000) 0.000 27.254 ( -0.327 -0.566 0.000) 0.654 27.254 ( 0.327 0.566 0.000) 0.654 27.256 ( -0.867 -1.501 0.000) 1.734 27.256 ( 0.867 1.501 0.000) 1.734 27.469 ( -2.204 -3.818 0.000) 4.409 27.469 ( 2.204 3.818 0.000) 4.409 27.531 ( -0.503 -0.871 0.000) 1.006 27.531 ( 0.503 0.871 0.000) 1.006 27.551 ( -0.000 -0.000 0.000) 0.000 27.570 ( -0.000 -0.000 0.000) 0.000 27.752 ( -1.503 -2.604 0.000) 3.006 27.752 ( 1.503 2.604 0.000) 3.006 27.811 ( -2.822 -4.887 0.000) 5.643 27.811 ( 2.822 4.887 0.000) 5.643 27.953 ( -0.000 -0.000 0.000) 0.000 27.983 ( -1.232 -2.133 0.000) 2.463 27.983 ( 1.232 2.133 0.000) 2.463 28.017 ( -0.000 -0.000 0.000) 0.000 28.026 ( -0.000 -0.000 0.000) 0.000 28.134 ( -0.806 -1.395 0.000) 1.611 28.134 ( 0.806 1.395 0.000) 1.611 28.225 ( -0.350 -0.607 0.000) 0.701 28.225 ( 0.350 0.607 0.000) 0.701 28.251 ( -0.000 -0.000 0.000) 0.000 28.351 ( -1.270 -2.200 0.000) 2.541 28.351 ( 1.270 2.200 0.000) 2.541 28.514 ( -0.000 -0.000 0.000) 0.000 29.796 ( -0.000 -0.000 0.000) 0.000 30.153 ( -2.649 -4.588 0.000) 5.298 30.153 ( 2.649 4.588 0.000) 5.298 30.645 ( 0.000 0.000 0.000) 0.000 30.677 ( -2.009 -3.480 0.000) 4.018 30.677 ( 2.009 3.480 0.000) 4.018 ======================= Grid point 43 (8/14) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 Number of triplets: 14 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.802 ( 0.000 0.000 32.182) 32.182 0.802 ( 0.000 0.000 32.182) 32.182 1.421 ( -0.000 0.000 -20.359) 20.359 1.421 ( 0.000 0.000 -20.359) 20.359 1.547 ( 0.000 0.000 62.463) 62.463 1.911 ( 0.000 -0.000 1.274) 1.274 1.911 ( 0.000 -0.000 1.274) 1.274 1.990 ( 0.000 0.000 -7.320) 7.320 1.990 ( -0.000 0.000 -7.320) 7.320 2.003 ( 0.000 0.000 5.971) 5.971 2.021 ( -0.000 -0.000 14.497) 14.497 2.421 ( 0.000 -0.000 0.437) 0.437 2.421 ( 0.000 0.000 0.437) 0.437 2.426 ( -0.000 0.000 0.925) 0.925 2.426 ( 0.000 0.000 0.925) 0.925 2.637 ( 0.000 0.000 -18.615) 18.615 2.645 ( 0.000 0.000 20.172) 20.172 2.689 ( 0.000 0.000 1.011) 1.011 2.689 ( -0.000 0.000 1.011) 1.011 2.726 ( 0.000 0.000 -2.653) 2.653 2.726 ( 0.000 0.000 -2.653) 2.653 2.866 ( 0.000 -0.000 3.811) 3.811 2.932 ( -0.000 -0.000 -1.260) 1.260 2.980 ( 0.000 0.000 3.342) 3.342 3.080 ( -0.000 0.000 5.401) 5.401 3.084 ( 0.000 0.000 1.254) 1.254 3.084 ( 0.000 0.000 1.254) 1.254 3.104 ( -0.000 0.000 -20.441) 20.441 3.105 ( 0.000 -0.000 -0.985) 0.985 3.105 ( 0.000 -0.000 -0.985) 0.985 3.124 ( 0.000 0.000 1.682) 1.682 3.124 ( -0.000 -0.000 1.682) 1.682 3.143 ( -0.000 0.000 0.888) 0.888 3.143 ( -0.000 0.000 0.888) 0.888 3.256 ( 0.000 -0.000 -15.440) 15.440 3.272 ( -0.000 -0.000 0.626) 0.626 3.272 ( 0.000 0.000 0.626) 0.626 3.284 ( 0.000 -0.000 -2.444) 2.444 3.284 ( 0.000 0.000 -2.444) 2.444 3.364 ( 0.000 -0.000 -10.290) 10.290 3.394 ( 0.000 -0.000 5.305) 5.305 3.427 ( 0.000 0.000 2.769) 2.769 3.516 ( 0.000 0.000 -5.861) 5.861 3.526 ( 0.000 0.000 -0.391) 0.391 3.526 ( 0.000 -0.000 -0.391) 0.391 3.539 ( 0.000 -0.000 -1.559) 1.559 3.539 ( 0.000 0.000 -1.559) 1.559 3.571 ( 0.000 0.000 -13.620) 13.620 3.629 ( 0.000 0.000 6.229) 6.229 3.629 ( -0.000 0.000 6.229) 6.229 3.717 ( -0.000 0.000 23.645) 23.645 3.717 ( 0.000 0.000 23.645) 23.645 3.809 ( -0.000 0.000 -6.467) 6.467 3.809 ( 0.000 0.000 -6.467) 6.467 3.822 ( 0.000 0.000 0.644) 0.644 3.886 ( 0.000 -0.000 -3.211) 3.211 3.895 ( 0.000 0.000 6.969) 6.969 3.895 ( -0.000 0.000 6.969) 6.969 4.013 ( 0.000 0.000 -7.741) 7.741 4.013 ( 0.000 0.000 -7.741) 7.741 4.150 ( 0.000 0.000 0.936) 0.936 4.204 ( 0.000 -0.000 -2.773) 2.773 4.204 ( 0.000 -0.000 -2.773) 2.773 4.280 ( -0.000 0.000 -0.186) 0.186 4.280 ( 0.000 0.000 -0.186) 0.186 4.356 ( -0.000 0.000 -18.817) 18.817 4.372 ( 0.000 0.000 5.721) 5.721 4.428 ( 0.000 0.000 -7.988) 7.988 4.428 ( 0.000 -0.000 -7.988) 7.988 4.499 ( 0.000 0.000 -3.566) 3.566 4.499 ( -0.000 0.000 -3.566) 3.566 4.546 ( -0.000 0.000 -8.534) 8.534 4.619 ( -0.000 0.000 -1.524) 1.524 4.619 ( 0.000 -0.000 -1.524) 1.524 4.666 ( 0.000 0.000 9.933) 9.933 4.763 ( 0.000 0.000 1.835) 1.835 4.798 ( 0.000 0.000 0.479) 0.479 4.811 ( -0.000 0.000 -0.792) 0.792 4.967 ( 0.000 -0.000 -2.382) 2.382 4.967 ( 0.000 -0.000 -0.582) 0.582 5.057 ( 0.000 -0.000 5.520) 5.520 5.100 ( 0.000 -0.000 2.455) 2.455 5.100 ( -0.000 0.000 2.455) 2.455 5.155 ( 0.000 -0.000 -2.532) 2.532 5.194 ( -0.000 -0.000 2.628) 2.628 5.194 ( -0.000 0.000 2.628) 2.628 5.232 ( -0.000 -0.000 -2.677) 2.677 5.232 ( 0.000 0.000 -2.677) 2.677 5.257 ( 0.000 0.000 -9.983) 9.983 5.257 ( 0.000 -0.000 -9.983) 9.983 5.479 ( 0.000 -0.000 5.509) 5.509 5.479 ( 0.000 0.000 5.509) 5.509 5.597 ( 0.000 -0.000 -2.353) 2.353 5.597 ( 0.000 -0.000 -2.353) 2.353 5.722 ( 0.000 -0.000 5.713) 5.713 5.733 ( 0.000 -0.000 11.587) 11.587 5.738 ( -0.000 0.000 0.564) 0.564 5.738 ( 0.000 -0.000 0.564) 0.564 5.754 ( 0.000 0.000 -0.721) 0.721 5.754 ( 0.000 0.000 -0.721) 0.721 5.802 ( 0.000 -0.000 -1.291) 1.291 5.912 ( 0.000 0.000 3.332) 3.332 5.974 ( -0.000 0.000 -7.959) 7.959 5.998 ( -0.000 0.000 5.750) 5.750 6.003 ( 0.000 0.000 7.582) 7.582 6.003 ( 0.000 0.000 7.582) 7.582 6.005 ( -0.000 0.000 -3.818) 3.818 6.108 ( -0.000 0.000 -1.677) 1.677 6.108 ( 0.000 0.000 -1.677) 1.677 6.111 ( 0.000 0.000 -3.321) 3.321 6.326 ( -0.000 -0.000 7.620) 7.620 6.326 ( 0.000 -0.000 7.620) 7.620 6.519 ( -0.000 0.000 -7.300) 7.300 6.519 ( 0.000 0.000 -7.300) 7.300 6.679 ( 0.000 0.000 1.699) 1.699 6.679 ( 0.000 0.000 1.699) 1.699 6.725 ( -0.000 0.000 -1.405) 1.405 6.725 ( -0.000 0.000 -1.405) 1.405 7.368 ( 0.000 -0.000 6.965) 6.965 7.368 ( 0.000 0.000 6.965) 6.965 7.559 ( 0.000 0.000 -7.244) 7.244 7.559 ( 0.000 -0.000 -7.244) 7.244 7.703 ( 0.000 0.000 1.826) 1.826 7.833 ( 0.000 -0.000 -6.709) 6.709 8.070 ( -0.000 0.000 11.069) 11.069 8.271 ( 0.000 0.000 3.905) 3.905 8.271 ( 0.000 0.000 3.905) 3.905 8.290 ( -0.000 -0.000 -7.137) 7.137 8.418 ( 0.000 -0.000 -8.373) 8.373 8.418 ( 0.000 0.000 -8.373) 8.373 8.610 ( 0.000 -0.000 13.692) 13.692 8.788 ( -0.000 0.000 -0.212) 0.212 8.788 ( -0.000 -0.000 -0.212) 0.212 8.806 ( 0.000 0.000 -1.920) 1.920 8.806 ( 0.000 0.000 -1.920) 1.920 8.958 ( 0.000 -0.000 -13.978) 13.978 9.033 ( 0.000 -0.000 4.887) 4.887 9.194 ( -0.000 0.000 -7.235) 7.235 9.317 ( 0.000 0.000 4.379) 4.379 9.317 ( 0.000 -0.000 4.379) 4.379 9.321 ( 0.000 0.000 3.827) 3.827 9.321 ( -0.000 0.000 3.827) 3.827 10.253 ( 0.000 -0.000 8.494) 8.494 10.325 ( 0.000 0.000 3.166) 3.166 10.325 ( 0.000 0.000 3.166) 3.166 10.363 ( 0.000 0.000 6.844) 6.844 10.434 ( 0.000 -0.000 -5.343) 5.343 10.434 ( 0.000 -0.000 -5.343) 5.343 10.442 ( -0.000 0.000 -6.594) 6.594 10.501 ( 0.000 -0.000 -4.111) 4.111 12.307 ( 0.000 0.000 -1.776) 1.776 12.307 ( 0.000 0.000 -1.776) 1.776 12.349 ( 0.000 0.000 -4.397) 4.397 12.349 ( 0.000 0.000 -4.397) 4.397 12.788 ( -0.000 -0.000 2.482) 2.482 12.878 ( 0.000 0.000 -5.087) 5.087 12.914 ( 0.000 0.000 15.004) 15.004 12.914 ( -0.000 0.000 15.004) 15.004 13.174 ( -0.000 0.000 4.988) 4.988 13.217 ( -0.000 -0.000 -9.218) 9.218 13.217 ( 0.000 0.000 -9.218) 9.218 13.265 ( 0.000 -0.000 -2.691) 2.691 14.099 ( -0.000 -0.000 2.673) 2.673 14.099 ( -0.000 -0.000 2.673) 2.673 14.152 ( 0.000 0.000 -0.212) 0.212 14.152 ( 0.000 -0.000 -0.212) 0.212 14.158 ( 0.000 0.000 6.298) 6.298 14.319 ( 0.000 -0.000 -6.296) 6.296 14.375 ( 0.000 0.000 5.387) 5.387 14.375 ( 0.000 -0.000 5.387) 5.387 14.584 ( 0.000 0.000 -9.453) 9.453 14.584 ( 0.000 0.000 -9.453) 9.453 15.007 ( 0.000 0.000 1.973) 1.973 15.007 ( 0.000 0.000 1.973) 1.973 15.040 ( -0.000 -0.000 -0.690) 0.690 15.040 ( 0.000 0.000 -0.690) 0.690 15.094 ( -0.000 -0.000 2.304) 2.304 15.152 ( 0.000 -0.000 -2.200) 2.200 15.204 ( -0.000 0.000 2.029) 2.029 15.258 ( 0.000 0.000 -2.180) 2.180 15.323 ( 0.000 0.000 5.046) 5.046 15.323 ( -0.000 0.000 5.046) 5.046 15.393 ( 0.000 -0.000 3.225) 3.225 15.438 ( -0.000 0.000 -3.958) 3.958 15.438 ( 0.000 0.000 -3.958) 3.958 15.470 ( -0.000 0.000 -2.846) 2.846 19.781 ( 0.000 -0.000 2.965) 2.965 19.781 ( 0.000 0.000 2.965) 2.965 19.861 ( 0.000 0.000 -3.247) 3.247 19.861 ( -0.000 0.000 -3.247) 3.247 19.922 ( 0.000 0.000 3.089) 3.089 20.003 ( 0.000 0.000 -3.219) 3.219 25.384 ( 0.000 0.000 2.803) 2.803 25.384 ( 0.000 0.000 2.803) 2.803 25.457 ( 0.000 -0.000 -2.900) 2.900 25.457 ( 0.000 0.000 -2.900) 2.900 26.153 ( 0.000 0.000 4.797) 4.797 26.278 ( 0.000 0.000 -5.050) 5.050 27.183 ( -0.000 -0.000 0.177) 0.177 27.183 ( 0.000 0.000 0.177) 0.177 27.194 ( 0.000 0.000 -0.720) 0.720 27.194 ( -0.000 -0.000 -0.720) 0.720 27.347 ( 0.000 -0.000 1.104) 1.104 27.347 ( 0.000 0.000 1.104) 1.104 27.377 ( 0.000 0.000 -1.288) 1.288 27.377 ( -0.000 0.000 -1.288) 1.288 27.403 ( 0.000 -0.000 0.306) 0.306 27.403 ( 0.000 0.000 0.306) 0.306 27.404 ( 0.000 -0.000 0.156) 0.156 27.404 ( -0.000 -0.000 0.156) 0.156 27.535 ( 0.000 0.000 3.319) 3.319 27.607 ( -0.000 -0.000 1.752) 1.752 27.607 ( 0.000 0.000 1.752) 1.752 27.623 ( 0.000 -0.000 -3.550) 3.550 27.649 ( 0.000 0.000 -1.503) 1.503 27.649 ( -0.000 0.000 -1.503) 1.503 27.824 ( -0.000 -0.000 2.699) 2.699 27.824 ( -0.000 0.000 2.699) 2.699 27.895 ( -0.000 0.000 -2.791) 2.791 27.895 ( 0.000 0.000 -2.791) 2.791 27.925 ( 0.000 0.000 5.331) 5.331 28.074 ( -0.000 0.000 -6.889) 6.889 28.194 ( 0.000 -0.000 0.623) 0.623 28.194 ( 0.000 -0.000 0.623) 0.623 28.205 ( 0.000 0.000 -0.246) 0.246 28.205 ( -0.000 0.000 -0.246) 0.246 28.447 ( 0.000 -0.000 8.432) 8.432 28.644 ( 0.000 0.000 -7.613) 7.613 29.805 ( -0.000 0.000 1.725) 1.725 29.859 ( 0.000 -0.000 -2.774) 2.774 30.605 ( -0.000 0.000 11.767) 11.767 30.743 ( 0.000 0.000 6.237) 6.237 30.874 ( -0.000 -0.000 -9.623) 9.623 30.901 ( 0.000 -0.000 -6.061) 6.061 ======================= Grid point 44 (9/14) ======================= q-point: ( 0.17 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.002 ( 10.757 6.210 30.241) 32.692 1.116 ( 23.562 13.604 23.153) 35.726 1.589 ( 13.126 7.578 -14.866) 21.230 1.629 ( 13.848 7.995 -19.654) 25.337 1.741 ( -8.087 -4.669 0.331) 9.344 1.820 ( 18.844 10.879 28.134) 35.566 1.871 ( 5.847 3.376 1.308) 6.877 2.047 ( 9.703 5.602 -1.284) 11.277 2.101 ( 8.592 4.961 -1.767) 10.077 2.235 ( 13.602 7.853 8.065) 17.656 2.309 ( 9.601 5.543 6.123) 12.665 2.416 ( 0.910 0.525 0.673) 1.248 2.422 ( 0.395 0.228 1.040) 1.136 2.424 ( -0.118 -0.068 0.863) 0.874 2.449 ( 2.311 1.334 -0.008) 2.669 2.634 ( -2.743 -1.584 3.713) 4.880 2.647 ( 0.877 0.506 -6.207) 6.289 2.682 ( -0.426 -0.246 1.136) 1.238 2.706 ( 4.002 2.311 -4.105) 6.181 2.721 ( -0.288 -0.166 -2.269) 2.293 2.773 ( 1.815 1.048 0.396) 2.133 2.813 ( -2.491 -1.438 1.511) 3.250 2.833 ( -5.847 -3.376 -1.480) 6.912 2.890 ( -10.159 -5.866 -1.038) 11.777 2.923 ( -5.885 -3.398 3.566) 7.674 2.937 ( -9.151 -5.283 0.602) 10.584 2.987 ( -7.162 -4.135 -2.956) 8.782 2.996 ( -4.217 -2.435 1.545) 5.109 3.024 ( -3.688 -2.129 6.162) 7.491 3.093 ( 0.605 0.349 -12.390) 12.410 3.163 ( -0.681 -0.393 -4.070) 4.145 3.180 ( 0.107 0.062 1.587) 1.592 3.200 ( -0.475 -0.274 -0.971) 1.115 3.207 ( 2.118 1.223 4.480) 5.104 3.236 ( 1.202 0.694 -4.298) 4.517 3.251 ( 1.788 1.032 -4.381) 4.844 3.290 ( 1.754 1.013 -0.343) 2.054 3.313 ( 0.837 0.483 -1.064) 1.437 3.318 ( 1.991 1.150 -0.952) 2.488 3.400 ( 1.221 0.705 -4.210) 4.439 3.410 ( -1.118 -0.646 1.925) 2.318 3.442 ( -3.922 -2.264 0.126) 4.530 3.503 ( 4.625 2.670 3.241) 6.247 3.520 ( -0.483 -0.279 -0.226) 0.601 3.521 ( -0.494 -0.285 -0.601) 0.828 3.527 ( -0.819 -0.473 -0.736) 1.198 3.556 ( 1.128 0.651 -3.072) 3.337 3.609 ( 0.782 0.452 3.645) 3.755 3.652 ( 9.084 5.244 -8.586) 13.555 3.661 ( 1.387 0.801 0.474) 1.670 3.718 ( -3.614 -2.086 -3.580) 5.498 3.729 ( -2.947 -1.701 -5.633) 6.581 3.780 ( 1.831 1.057 13.046) 13.216 3.819 ( 3.382 1.952 20.807) 21.170 3.864 ( 4.399 2.540 2.096) 5.495 3.891 ( 1.113 0.643 3.963) 4.166 3.923 ( 3.651 2.108 0.294) 4.226 3.942 ( 2.527 1.459 5.632) 6.343 4.049 ( -0.118 -0.068 -5.129) 5.131 4.108 ( 2.012 1.162 -8.269) 8.589 4.153 ( -4.044 -2.335 -2.311) 5.211 4.162 ( 1.066 0.616 1.016) 1.596 4.204 ( 2.667 1.540 -2.881) 4.217 4.222 ( -4.513 -2.606 -1.844) 5.528 4.258 ( -1.342 -0.775 -2.525) 2.962 4.259 ( -1.681 -0.971 0.326) 1.969 4.303 ( -3.852 -2.224 -0.587) 4.487 4.373 ( -5.511 -3.182 -11.106) 12.800 4.441 ( -2.886 -1.666 3.974) 5.186 4.450 ( -5.980 -3.452 -5.994) 9.144 4.539 ( 1.348 0.778 -10.292) 10.409 4.574 ( -5.323 -3.073 4.605) 7.681 4.587 ( -1.940 -1.120 -0.276) 2.258 4.632 ( -0.894 -0.516 5.193) 5.295 4.638 ( 0.582 0.336 2.953) 3.028 4.705 ( -6.129 -3.539 0.386) 7.088 4.736 ( -7.667 -4.427 0.139) 8.854 4.737 ( 4.915 2.837 -1.400) 5.845 4.777 ( -2.544 -1.469 -1.830) 3.461 4.885 ( -8.253 -4.765 -8.259) 12.610 4.958 ( -6.150 -3.551 1.954) 7.365 5.027 ( -5.774 -3.334 -2.803) 7.233 5.069 ( -2.999 -1.732 1.061) 3.622 5.080 ( -7.474 -4.315 -0.599) 8.652 5.163 ( -0.865 -0.500 -0.667) 1.202 5.237 ( 3.077 1.777 -4.650) 5.852 5.241 ( 1.112 0.642 2.517) 2.825 5.276 ( 2.411 1.392 1.096) 2.992 5.294 ( -0.684 -0.395 1.820) 1.984 5.356 ( 5.239 3.025 -4.849) 7.753 5.378 ( -3.212 -1.855 5.649) 6.758 5.444 ( -4.227 -2.440 2.087) 5.308 5.511 ( -6.328 -3.654 1.578) 7.476 5.545 ( -1.522 -0.879 -2.599) 3.137 5.640 ( -6.542 -3.777 4.651) 8.871 5.711 ( -3.307 -1.909 0.061) 3.819 5.723 ( -0.032 -0.019 0.626) 0.627 5.763 ( 1.174 0.678 0.007) 1.356 5.800 ( 2.355 1.360 -4.642) 5.380 5.817 ( 2.389 1.379 -1.509) 3.144 5.897 ( 5.908 3.411 10.438) 12.470 5.954 ( 0.812 0.469 4.473) 4.570 5.982 ( 0.439 0.254 6.646) 6.665 6.017 ( 1.587 0.916 4.646) 4.994 6.031 ( -0.255 -0.147 -1.540) 1.568 6.062 ( 4.150 2.396 5.670) 7.424 6.101 ( 5.433 3.137 -3.788) 7.328 6.145 ( 3.376 1.949 -0.976) 4.019 6.183 ( 6.602 3.812 -3.579) 8.421 6.233 ( 5.121 2.957 -7.441) 9.505 6.308 ( -1.503 -0.868 6.359) 6.591 6.319 ( 1.104 0.638 3.046) 3.302 6.474 ( -2.986 -1.724 -6.035) 6.950 6.495 ( -2.408 -1.390 -7.589) 8.082 6.702 ( 2.213 1.278 0.976) 2.736 6.704 ( 0.799 0.461 1.929) 2.138 6.731 ( 2.224 1.284 0.192) 2.575 6.788 ( 4.171 2.408 -3.398) 5.895 7.154 ( -13.812 -7.975 7.457) 17.606 7.224 ( -6.746 -3.895 0.070) 7.790 7.374 ( 0.673 0.389 5.705) 5.758 7.535 ( -2.264 -1.307 -5.813) 6.374 7.621 ( -8.660 -5.000 6.957) 12.182 7.948 ( -7.064 -4.078 -18.082) 19.836 8.137 ( 6.947 4.011 13.614) 15.802 8.195 ( -4.335 -2.503 5.694) 7.581 8.370 ( -1.934 -1.117 -5.582) 6.012 8.381 ( 4.541 2.622 2.300) 5.726 8.473 ( 10.281 5.936 -10.474) 15.832 8.549 ( 6.575 3.796 -9.711) 12.327 8.645 ( 3.754 2.167 8.402) 9.454 8.782 ( -0.525 -0.303 2.237) 2.318 8.785 ( 0.982 0.567 -0.381) 1.197 8.846 ( 3.384 1.954 -3.763) 5.425 8.865 ( 4.247 2.452 -2.558) 5.531 8.968 ( 0.025 0.014 -13.794) 13.794 8.986 ( -2.263 -1.307 1.154) 2.857 9.101 ( -5.741 -3.315 -6.843) 9.528 9.349 ( 2.179 1.258 4.895) 5.504 9.362 ( 2.620 1.513 5.262) 6.069 9.380 ( 3.977 2.296 3.382) 5.703 9.405 ( 5.646 3.259 2.806) 7.097 10.135 ( -13.181 -7.610 5.846) 16.304 10.146 ( -8.600 -4.965 5.390) 11.299 10.315 ( -7.580 -4.376 -2.625) 9.137 10.329 ( -3.201 -1.848 -4.344) 5.703 10.417 ( 2.234 1.290 0.068) 2.580 10.431 ( 3.990 2.303 1.243) 4.772 10.517 ( 3.393 1.959 -2.459) 4.626 10.581 ( 7.211 4.163 -5.300) 9.870 12.285 ( -1.859 -1.073 -0.249) 2.160 12.303 ( -0.211 -0.122 -1.167) 1.192 12.349 ( -0.320 -0.185 -4.821) 4.835 12.357 ( 0.540 0.312 -4.656) 4.698 12.713 ( -4.429 -2.557 3.267) 6.069 12.830 ( -3.344 -1.931 -6.565) 7.616 12.907 ( -0.754 -0.435 15.294) 15.318 12.985 ( 4.253 2.455 13.838) 14.684 13.042 ( -7.510 -4.336 11.882) 14.709 13.215 ( -1.018 -0.588 -8.718) 8.797 13.252 ( 0.246 0.142 -6.207) 6.214 13.280 ( 3.742 2.160 -8.177) 9.248 14.082 ( -0.644 -0.372 4.866) 4.923 14.116 ( 0.073 0.042 2.713) 2.715 14.163 ( 1.925 1.111 0.305) 2.243 14.169 ( 1.154 0.666 1.466) 1.981 14.201 ( 2.852 1.646 1.678) 3.696 14.259 ( -3.506 -2.024 0.348) 4.063 14.301 ( -5.429 -3.134 5.973) 8.659 14.397 ( 0.779 0.450 -0.665) 1.119 14.528 ( -4.360 -2.517 -10.663) 11.791 14.567 ( -1.392 -0.804 -9.542) 9.677 14.772 ( -11.887 -6.863 21.205) 25.260 14.981 ( -1.233 -0.712 0.775) 1.620 15.025 ( 1.236 0.714 2.068) 2.512 15.044 ( 0.437 0.252 0.919) 1.048 15.107 ( -1.560 -0.901 3.169) 3.646 15.142 ( 1.267 0.732 -2.704) 3.074 15.190 ( 0.995 0.574 -0.436) 1.229 15.247 ( -2.180 -1.259 -1.485) 2.922 15.300 ( -0.835 -0.482 1.697) 1.951 15.356 ( -3.683 -2.126 -1.640) 4.558 15.394 ( 3.658 2.112 3.664) 5.592 15.426 ( 2.204 1.273 4.043) 4.777 15.481 ( 3.326 1.920 -2.860) 4.789 15.533 ( 2.520 1.455 -3.976) 4.927 19.706 ( -4.862 -2.807 3.473) 6.602 19.799 ( 1.533 0.885 2.591) 3.138 19.822 ( -2.213 -1.278 -6.400) 6.891 19.872 ( 0.881 0.508 -2.927) 3.099 19.943 ( 0.819 0.473 2.590) 2.757 20.016 ( 0.468 0.270 -3.072) 3.119 25.346 ( -2.851 -1.646 3.705) 4.956 25.388 ( -1.301 -0.751 2.217) 2.678 25.458 ( 1.659 0.958 -3.146) 3.683 25.477 ( 1.242 0.717 -2.819) 3.162 25.834 ( -12.279 -7.089 15.457) 20.975 26.090 ( -11.547 -6.667 -7.280) 15.191 27.181 ( -0.232 -0.134 1.399) 1.424 27.200 ( 1.510 0.872 0.288) 1.768 27.226 ( 2.291 1.323 -0.957) 2.814 27.233 ( 0.599 0.346 -2.013) 2.129 27.288 ( -2.696 -1.556 1.192) 3.333 27.322 ( -3.087 -1.783 -1.505) 3.870 27.369 ( -0.597 -0.345 2.132) 2.241 27.389 ( 0.899 0.519 0.413) 1.117 27.410 ( 0.935 0.540 2.906) 3.100 27.469 ( 2.857 1.650 -1.504) 3.626 27.529 ( 1.215 0.702 0.304) 1.436 27.549 ( 7.037 4.063 -2.215) 8.422 27.554 ( 3.676 2.122 -0.131) 4.247 27.596 ( -1.080 -0.623 -1.508) 1.956 27.668 ( 3.432 1.982 0.426) 3.986 27.678 ( 1.944 1.122 -0.423) 2.284 27.706 ( 8.173 4.719 1.196) 9.513 27.739 ( 6.583 3.801 -1.119) 7.683 27.847 ( 0.402 0.232 2.269) 2.316 27.856 ( 3.240 1.871 1.284) 3.956 27.865 ( -0.333 -0.192 2.393) 2.423 27.919 ( 2.026 1.170 -1.958) 3.051 27.969 ( 3.578 2.066 2.286) 4.722 28.067 ( -0.272 -0.157 -5.376) 5.385 28.204 ( 0.869 0.501 0.899) 1.347 28.209 ( 1.114 0.643 1.076) 1.677 28.220 ( 1.105 0.638 -0.240) 1.298 28.230 ( 2.158 1.246 -0.494) 2.541 28.437 ( -1.554 -0.897 7.028) 7.254 28.613 ( -2.695 -1.556 -7.161) 7.808 29.861 ( 0.721 0.416 0.600) 1.026 30.009 ( 12.214 7.051 -14.772) 20.423 30.517 ( -7.021 -4.054 12.550) 14.940 30.679 ( -5.489 -3.169 6.835) 9.321 30.803 ( -5.758 -3.325 -10.242) 12.211 30.851 ( -4.199 -2.425 -6.628) 8.213 ======================= Grid point 45 (10/14) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 Number of triplets: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.215 ( 8.976 5.182 14.375) 17.722 1.627 ( 5.945 3.432 -0.108) 6.865 1.710 ( 18.360 10.600 5.422) 21.882 1.782 ( 1.730 0.999 -11.723) 11.892 1.849 ( 3.540 2.044 -25.357) 25.685 2.039 ( 15.339 8.856 -12.861) 21.889 2.252 ( 6.621 3.822 -3.899) 8.582 2.255 ( 6.438 3.717 -0.755) 7.473 2.294 ( -5.251 -3.032 0.748) 6.109 2.309 ( -2.129 -1.229 3.267) 4.089 2.383 ( 1.594 0.920 1.759) 2.546 2.405 ( -3.450 -1.992 -1.076) 4.126 2.474 ( 0.765 0.441 6.257) 6.319 2.529 ( -1.681 -0.971 1.806) 2.651 2.567 ( 2.786 1.608 0.547) 3.263 2.572 ( 13.505 7.797 8.642) 17.828 2.615 ( -1.108 -0.640 -0.575) 1.403 2.658 ( -2.134 -1.232 0.184) 2.471 2.677 ( -0.372 -0.215 2.202) 2.243 2.697 ( -3.498 -2.020 -1.365) 4.264 2.716 ( -1.519 -0.877 -1.793) 2.509 2.739 ( -6.297 -3.636 2.817) 7.798 2.759 ( -4.547 -2.625 0.841) 5.317 2.805 ( -6.446 -3.722 -1.155) 7.533 2.842 ( 4.920 2.841 4.412) 7.194 2.907 ( 6.127 3.537 0.162) 7.076 2.916 ( -0.990 -0.572 7.905) 7.987 3.007 ( 4.495 2.595 4.478) 6.855 3.010 ( 7.997 4.617 4.703) 10.363 3.108 ( 1.711 0.988 -5.137) 5.504 3.176 ( -0.492 -0.284 7.087) 7.110 3.189 ( 2.306 1.331 -6.327) 6.865 3.212 ( 2.115 1.221 0.497) 2.492 3.248 ( 8.114 4.684 -4.686) 10.475 3.285 ( 1.307 0.754 -2.171) 2.644 3.290 ( 1.273 0.735 -5.805) 5.988 3.324 ( 0.101 0.058 -2.624) 2.627 3.324 ( 0.732 0.423 -1.809) 1.997 3.336 ( 0.206 0.119 -0.079) 0.250 3.400 ( 0.985 0.569 0.939) 1.476 3.404 ( -1.545 -0.892 -4.714) 5.040 3.422 ( 4.098 2.366 -0.367) 4.746 3.479 ( -0.661 -0.381 1.219) 1.438 3.520 ( 0.268 0.155 0.324) 0.448 3.527 ( 0.422 0.244 0.602) 0.774 3.565 ( 0.113 0.066 -1.145) 1.153 3.605 ( 4.804 2.774 1.437) 5.731 3.621 ( -1.232 -0.711 -1.925) 2.394 3.645 ( -0.022 -0.013 -1.612) 1.612 3.669 ( 1.135 0.655 -3.493) 3.730 3.768 ( -2.539 -1.466 6.772) 7.379 3.798 ( 5.208 3.007 7.617) 9.705 3.826 ( 2.731 1.577 4.219) 5.267 3.907 ( -0.259 -0.149 -0.315) 0.434 3.932 ( 3.244 1.873 -0.538) 3.784 3.940 ( -0.312 -0.180 1.623) 1.663 3.988 ( 0.874 0.504 -1.742) 2.013 3.990 ( 4.362 2.519 0.708) 5.086 4.043 ( -4.265 -2.462 -2.287) 5.429 4.048 ( -2.477 -1.430 3.504) 4.523 4.058 ( -1.611 -0.930 3.868) 4.292 4.136 ( -6.068 -3.503 -0.587) 7.031 4.145 ( -2.026 -1.170 0.315) 2.360 4.198 ( -3.016 -1.741 -3.834) 5.180 4.213 ( -0.828 -0.478 4.778) 4.873 4.256 ( -1.047 -0.604 0.231) 1.231 4.273 ( -1.057 -0.610 -3.364) 3.579 4.310 ( -4.510 -2.604 0.328) 5.218 4.343 ( 2.915 1.683 -4.574) 5.679 4.372 ( -7.391 -4.267 2.870) 9.004 4.376 ( -0.145 -0.084 -2.051) 2.058 4.474 ( -5.944 -3.432 -1.078) 6.948 4.509 ( -2.117 -1.222 -0.225) 2.455 4.573 ( -4.073 -2.351 3.869) 6.090 4.610 ( -2.684 -1.550 -4.585) 5.534 4.670 ( -1.315 -0.759 2.276) 2.736 4.671 ( 0.520 0.300 -5.716) 5.747 4.691 ( -2.971 -1.715 -8.937) 9.573 4.719 ( -7.887 -4.554 -4.034) 9.961 4.762 ( -7.871 -4.544 -5.507) 10.626 4.853 ( 1.553 0.896 5.997) 6.260 4.913 ( -1.011 -0.584 8.567) 8.646 4.992 ( -3.591 -2.073 1.980) 4.595 5.004 ( -2.299 -1.328 -1.340) 2.974 5.148 ( -5.147 -2.972 5.060) 7.805 5.201 ( -2.364 -1.365 -1.536) 3.132 5.218 ( 1.017 0.587 -0.682) 1.358 5.279 ( -3.209 -1.852 6.404) 7.399 5.291 ( -2.115 -1.221 -4.266) 4.916 5.327 ( 1.258 0.726 8.042) 8.172 5.387 ( -9.496 -5.482 1.731) 11.100 5.396 ( -2.726 -1.574 4.905) 5.828 5.425 ( 1.091 0.630 -1.095) 1.670 5.492 ( 5.039 2.909 -6.406) 8.654 5.556 ( 0.964 0.557 -0.924) 1.447 5.622 ( -2.630 -1.518 -3.402) 4.560 5.695 ( -3.571 -2.062 1.495) 4.386 5.754 ( -2.957 -1.707 -3.883) 5.171 5.859 ( 3.127 1.805 -0.333) 3.626 5.875 ( 1.772 1.023 0.617) 2.137 5.939 ( -0.641 -0.370 2.578) 2.682 5.963 ( 0.753 0.435 8.832) 8.875 5.991 ( -2.651 -1.530 -1.710) 3.506 6.040 ( 4.363 2.519 6.448) 8.183 6.057 ( 0.704 0.406 2.474) 2.604 6.118 ( -3.128 -1.806 2.528) 4.409 6.152 ( 2.968 1.714 6.709) 7.534 6.223 ( 2.302 1.329 -0.477) 2.701 6.237 ( 2.982 1.722 -2.687) 4.368 6.258 ( -2.868 -1.656 3.323) 4.691 6.369 ( 4.596 2.653 -7.475) 9.167 6.385 ( 2.456 1.418 -7.212) 7.749 6.421 ( -3.166 -1.828 -5.586) 6.676 6.426 ( -1.224 -0.707 -6.467) 6.620 6.717 ( 1.540 0.889 4.173) 4.536 6.776 ( 3.832 2.213 -0.366) 4.440 6.793 ( 0.966 0.558 0.692) 1.313 6.846 ( 0.865 0.499 -3.564) 3.701 7.014 ( 0.012 0.007 8.243) 8.243 7.185 ( 2.223 1.284 -2.918) 3.887 7.400 ( -8.254 -4.765 6.922) 11.779 7.409 ( 2.477 1.430 1.990) 3.485 7.493 ( -1.937 -1.119 -3.880) 4.479 7.750 ( -8.783 -5.071 -17.696) 20.397 8.155 ( 1.462 0.844 7.592) 7.777 8.281 ( 4.350 2.512 18.314) 18.991 8.330 ( -0.245 -0.142 -4.167) 4.176 8.434 ( -7.311 -4.221 6.782) 10.828 8.454 ( 1.521 0.878 0.577) 1.849 8.704 ( 4.736 2.734 -2.094) 5.856 8.744 ( 2.224 1.284 -8.199) 8.592 8.776 ( 1.147 0.662 0.704) 1.500 8.856 ( 4.393 2.536 -1.886) 5.412 8.909 ( -4.514 -2.606 -12.185) 13.253 8.929 ( 2.919 1.685 -3.575) 4.914 8.967 ( 4.000 2.310 -1.381) 4.821 8.984 ( 2.015 1.164 -4.783) 5.319 9.022 ( -0.847 -0.489 -9.650) 9.699 9.325 ( -5.814 -3.357 7.974) 10.423 9.392 ( 1.834 1.059 3.815) 4.364 9.496 ( 5.243 3.027 5.323) 8.061 9.532 ( 4.685 2.705 2.147) 5.820 9.835 ( -15.937 -9.201 2.014) 18.512 9.867 ( -8.618 -4.976 0.333) 9.957 10.213 ( -2.128 -1.228 2.790) 3.718 10.280 ( -1.384 -0.799 -2.580) 3.035 10.457 ( 1.242 0.717 -4.294) 4.528 10.467 ( 0.501 0.289 -2.964) 3.020 10.642 ( 5.379 3.105 1.885) 6.491 10.734 ( 5.516 3.185 -4.852) 8.007 12.233 ( -2.362 -1.364 2.660) 3.810 12.301 ( 0.037 0.022 -0.460) 0.462 12.330 ( -1.115 -0.644 -4.931) 5.097 12.369 ( 0.469 0.270 -4.768) 4.799 12.635 ( -2.198 -1.269 0.848) 2.676 12.762 ( -2.243 -1.295 -9.363) 9.715 12.864 ( -2.602 -1.502 15.167) 15.462 12.947 ( -1.071 -0.619 16.657) 16.703 13.069 ( 2.876 1.661 13.856) 14.248 13.181 ( -1.347 -0.778 -9.612) 9.737 13.283 ( 1.713 0.989 -9.229) 9.439 13.357 ( 2.679 1.547 -6.227) 6.953 14.070 ( -3.195 -1.845 6.173) 7.192 14.077 ( -0.022 -0.013 6.990) 6.990 14.173 ( -1.554 -0.897 3.640) 4.058 14.201 ( -0.374 -0.216 2.882) 2.914 14.211 ( -0.971 -0.560 4.606) 4.740 14.253 ( 4.122 2.380 -1.911) 5.129 14.270 ( 2.725 1.573 -4.221) 5.264 14.395 ( -1.125 -0.649 -2.495) 2.813 14.431 ( -3.496 -2.019 -11.536) 12.222 14.526 ( -2.184 -1.261 -1.991) 3.213 14.620 ( -2.958 -1.708 15.805) 16.170 14.990 ( 1.365 0.788 -1.990) 2.538 15.053 ( 0.741 0.428 2.506) 2.648 15.056 ( 0.341 0.197 3.894) 3.914 15.085 ( -0.375 -0.217 2.432) 2.471 15.148 ( -0.273 -0.157 -4.691) 4.701 15.194 ( -1.646 -0.950 0.238) 1.916 15.207 ( 0.205 0.118 -1.341) 1.361 15.276 ( -1.325 -0.765 -1.065) 1.864 15.294 ( -1.476 -0.852 -1.049) 2.001 15.477 ( 2.076 1.199 2.757) 3.654 15.480 ( 3.570 2.061 2.502) 4.822 15.547 ( 1.938 1.119 -2.274) 3.191 15.566 ( 0.367 0.212 -3.741) 3.765 19.613 ( -2.974 -1.717 4.986) 6.054 19.781 ( -1.324 -0.764 -8.502) 8.638 19.841 ( 1.881 1.086 1.974) 2.935 19.897 ( 1.290 0.745 -1.735) 2.287 19.946 ( -0.516 -0.298 1.518) 1.631 20.017 ( -0.340 -0.196 -3.529) 3.550 25.280 ( -2.435 -1.406 3.849) 4.767 25.322 ( -3.263 -1.884 0.794) 3.851 25.497 ( 0.434 0.251 -0.202) 0.540 25.537 ( 4.273 2.467 -3.809) 6.233 25.699 ( -1.938 -1.119 8.416) 8.709 25.881 ( -6.725 -3.882 -6.092) 9.869 27.168 ( -0.681 -0.393 1.299) 1.518 27.177 ( -2.807 -1.621 0.395) 3.265 27.264 ( -2.017 -1.164 -0.076) 2.330 27.266 ( 2.795 1.614 0.589) 3.281 27.294 ( 2.340 1.351 -1.507) 3.094 27.298 ( 3.936 2.272 -1.081) 4.671 27.376 ( 0.864 0.499 2.219) 2.433 27.402 ( 0.321 0.185 0.120) 0.389 27.425 ( 0.341 0.197 5.018) 5.034 27.480 ( -1.498 -0.865 2.586) 3.111 27.510 ( -3.554 -2.052 0.346) 4.118 27.539 ( 0.161 0.093 -3.205) 3.210 27.618 ( 0.209 0.121 0.919) 0.950 27.680 ( -0.514 -0.297 -2.742) 2.805 27.692 ( 1.021 0.590 1.013) 1.555 27.739 ( 6.711 3.874 -4.021) 8.730 27.822 ( -1.477 -0.852 6.938) 7.145 27.861 ( 4.003 2.311 0.695) 4.674 27.866 ( 5.035 2.907 -0.611) 5.846 27.909 ( 1.667 0.962 1.018) 2.177 27.946 ( 2.979 1.720 -2.504) 4.255 27.980 ( 2.022 1.167 -3.094) 3.876 28.054 ( 3.670 2.119 0.546) 4.273 28.092 ( 2.801 1.617 -2.606) 4.153 28.226 ( 0.785 0.454 0.669) 1.127 28.241 ( 0.619 0.358 -0.410) 0.824 28.244 ( 1.970 1.138 2.331) 3.257 28.298 ( 3.644 2.104 -1.903) 4.618 28.379 ( -3.167 -1.829 5.951) 6.985 28.530 ( -4.344 -2.508 -6.276) 8.034 29.921 ( 4.706 2.717 9.302) 10.773 30.252 ( 9.607 5.547 -17.002) 20.301 30.338 ( -7.864 -4.540 12.956) 15.821 30.523 ( -7.331 -4.233 8.470) 11.975 30.644 ( -7.833 -4.522 -11.507) 14.636 30.734 ( -5.317 -3.070 -8.078) 10.147 ======================= Grid point 46 (11/14) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 Number of triplets: 21 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.348 ( 0.000 0.000 -2.454) 2.454 1.728 ( 0.000 0.000 -13.186) 13.186 1.756 ( -0.000 -0.000 -25.957) 25.957 1.789 ( 0.000 0.000 -10.972) 10.972 2.152 ( -0.000 -0.000 5.372) 5.372 2.162 ( 0.000 0.000 7.584) 7.584 2.227 ( -0.000 -0.000 -2.556) 2.556 2.229 ( 0.000 0.000 2.378) 2.378 2.321 ( -0.000 -0.000 -1.639) 1.639 2.322 ( 0.000 0.000 3.683) 3.683 2.338 ( 0.000 0.000 -2.426) 2.426 2.446 ( 0.000 0.000 0.376) 0.376 2.473 ( -0.000 -0.000 -6.897) 6.897 2.499 ( 0.000 0.000 -4.081) 4.081 2.523 ( 0.000 0.000 0.729) 0.729 2.527 ( 0.000 0.000 -0.709) 0.709 2.616 ( 0.000 0.000 1.833) 1.833 2.654 ( 0.000 0.000 1.775) 1.775 2.654 ( 0.000 0.000 -0.532) 0.532 2.656 ( 0.000 0.000 -1.530) 1.530 2.677 ( 0.000 0.000 -1.575) 1.575 2.724 ( 0.000 0.000 -0.158) 0.158 2.734 ( 0.000 0.000 1.223) 1.223 2.751 ( 0.000 0.000 -4.767) 4.767 2.884 ( 0.000 0.000 6.659) 6.659 2.965 ( 0.000 0.000 2.122) 2.122 3.002 ( 0.000 0.000 3.721) 3.721 3.035 ( 0.000 0.000 9.888) 9.888 3.080 ( 0.000 0.000 10.098) 10.098 3.191 ( 0.000 0.000 -4.331) 4.331 3.223 ( 0.000 0.000 -7.173) 7.173 3.257 ( 0.000 0.000 -2.095) 2.095 3.269 ( 0.000 0.000 1.136) 1.136 3.298 ( 0.000 0.000 -1.563) 1.563 3.316 ( 0.000 0.000 0.888) 0.888 3.331 ( 0.000 0.000 -1.463) 1.463 3.345 ( 0.000 0.000 -1.433) 1.433 3.352 ( 0.000 0.000 -0.442) 0.442 3.381 ( 0.000 0.000 -2.531) 2.531 3.403 ( 0.000 0.000 -1.528) 1.528 3.436 ( 0.000 0.000 2.225) 2.225 3.496 ( -0.000 -0.000 2.745) 2.745 3.497 ( 0.000 0.000 -2.403) 2.403 3.517 ( 0.000 0.000 7.709) 7.709 3.552 ( 0.000 0.000 2.430) 2.430 3.588 ( 0.000 0.000 1.745) 1.745 3.592 ( 0.000 0.000 -1.764) 1.764 3.654 ( 0.000 0.000 -2.358) 2.358 3.676 ( 0.000 0.000 -3.490) 3.490 3.779 ( -0.000 -0.000 0.537) 0.537 3.782 ( 0.000 0.000 1.139) 1.139 3.784 ( 0.000 0.000 2.161) 2.161 3.843 ( -0.000 -0.000 5.383) 5.383 3.846 ( 0.000 0.000 4.626) 4.626 3.897 ( 0.000 0.000 -0.052) 0.052 3.908 ( -0.000 -0.000 -2.655) 2.655 3.927 ( 0.000 0.000 7.476) 7.476 3.999 ( -0.000 -0.000 3.538) 3.538 4.001 ( 0.000 0.000 -4.503) 4.503 4.023 ( 0.000 0.000 0.103) 0.103 4.064 ( 0.000 0.000 0.182) 0.182 4.069 ( -0.000 -0.000 -4.321) 4.321 4.075 ( 0.000 0.000 -5.213) 5.213 4.118 ( 0.000 0.000 2.780) 2.780 4.197 ( 0.000 0.000 1.073) 1.073 4.218 ( 0.000 0.000 6.570) 6.570 4.289 ( 0.000 0.000 -0.615) 0.615 4.296 ( 0.000 0.000 5.868) 5.868 4.319 ( -0.000 -0.000 -2.790) 2.790 4.383 ( 0.000 0.000 -9.345) 9.345 4.427 ( 0.000 0.000 -1.044) 1.044 4.430 ( 0.000 0.000 4.676) 4.676 4.445 ( -0.000 -0.000 2.187) 2.187 4.562 ( 0.000 0.000 -2.316) 2.316 4.574 ( -0.000 -0.000 -1.742) 1.742 4.598 ( 0.000 0.000 -5.199) 5.199 4.615 ( 0.000 0.000 -9.995) 9.995 4.630 ( 0.000 0.000 0.900) 0.900 4.643 ( 0.000 0.000 -6.407) 6.407 4.715 ( 0.000 0.000 -8.539) 8.539 4.882 ( 0.000 0.000 6.374) 6.374 4.900 ( -0.000 -0.000 2.380) 2.380 4.923 ( 0.000 0.000 9.439) 9.439 5.006 ( 0.000 0.000 4.682) 4.682 5.066 ( 0.000 0.000 0.606) 0.606 5.083 ( 0.000 0.000 10.663) 10.663 5.188 ( 0.000 0.000 -3.531) 3.531 5.256 ( 0.000 0.000 3.694) 3.694 5.295 ( 0.000 0.000 7.882) 7.882 5.307 ( 0.000 0.000 -2.320) 2.320 5.319 ( 0.000 0.000 3.352) 3.352 5.374 ( 0.000 0.000 7.032) 7.032 5.485 ( 0.000 0.000 -4.333) 4.333 5.540 ( 0.000 0.000 -2.032) 2.032 5.598 ( -0.000 -0.000 -3.309) 3.309 5.623 ( 0.000 0.000 -10.135) 10.135 5.628 ( 0.000 0.000 1.637) 1.637 5.668 ( 0.000 0.000 -1.918) 1.918 5.883 ( 0.000 0.000 0.800) 0.800 5.902 ( 0.000 0.000 -0.338) 0.338 5.944 ( 0.000 0.000 1.638) 1.638 5.962 ( 0.000 0.000 -0.884) 0.884 5.966 ( 0.000 0.000 7.210) 7.210 6.012 ( 0.000 0.000 1.515) 1.515 6.117 ( 0.000 0.000 5.085) 5.085 6.138 ( 0.000 0.000 7.459) 7.459 6.161 ( 0.000 0.000 6.222) 6.222 6.212 ( 0.000 0.000 3.600) 3.600 6.236 ( 0.000 0.000 -4.235) 4.235 6.296 ( 0.000 0.000 -6.351) 6.351 6.359 ( 0.000 0.000 -1.116) 1.116 6.388 ( 0.000 0.000 -2.167) 2.167 6.418 ( 0.000 0.000 -8.612) 8.612 6.437 ( 0.000 0.000 -10.399) 10.399 6.749 ( 0.000 0.000 3.737) 3.737 6.792 ( 0.000 0.000 1.935) 1.935 6.837 ( -0.000 -0.000 -2.524) 2.524 6.845 ( 0.000 0.000 -1.456) 1.456 7.040 ( 0.000 0.000 8.656) 8.656 7.256 ( -0.000 -0.000 12.690) 12.690 7.262 ( 0.000 0.000 -10.467) 10.467 7.461 ( 0.000 0.000 -1.865) 1.865 7.473 ( 0.000 0.000 -2.342) 2.342 7.619 ( 0.000 0.000 -16.548) 16.548 8.247 ( 0.000 0.000 6.936) 6.936 8.269 ( -0.000 -0.000 9.880) 9.880 8.301 ( 0.000 0.000 9.275) 9.275 8.363 ( 0.000 0.000 10.860) 10.860 8.470 ( 0.000 0.000 -4.537) 4.537 8.740 ( 0.000 0.000 -2.130) 2.130 8.767 ( 0.000 0.000 11.780) 11.780 8.812 ( 0.000 0.000 -19.097) 19.097 8.837 ( 0.000 0.000 -10.155) 10.155 8.932 ( 0.000 0.000 -4.718) 4.718 8.961 ( 0.000 0.000 -1.714) 1.714 9.002 ( -0.000 -0.000 -5.043) 5.043 9.032 ( 0.000 0.000 -6.170) 6.170 9.035 ( 0.000 0.000 -8.280) 8.280 9.209 ( 0.000 0.000 10.883) 10.883 9.443 ( 0.000 0.000 -7.173) 7.173 9.564 ( 0.000 0.000 11.561) 11.561 9.569 ( 0.000 0.000 6.434) 6.434 9.614 ( -0.000 -0.000 3.455) 3.455 9.768 ( 0.000 0.000 -2.285) 2.285 10.191 ( 0.000 0.000 3.930) 3.930 10.264 ( 0.000 0.000 -1.983) 1.983 10.471 ( 0.000 0.000 -5.398) 5.398 10.472 ( 0.000 0.000 -3.232) 3.232 10.707 ( 0.000 0.000 2.072) 2.072 10.800 ( 0.000 0.000 -4.873) 4.873 12.202 ( 0.000 0.000 3.915) 3.915 12.302 ( 0.000 0.000 -0.154) 0.154 12.314 ( 0.000 0.000 -4.936) 4.936 12.375 ( 0.000 0.000 -4.746) 4.746 12.612 ( 0.000 0.000 -0.521) 0.521 12.737 ( 0.000 0.000 -10.574) 10.574 12.832 ( 0.000 0.000 15.430) 15.430 12.940 ( 0.000 0.000 17.498) 17.498 13.104 ( 0.000 0.000 14.213) 14.213 13.164 ( 0.000 0.000 -10.893) 10.893 13.306 ( 0.000 0.000 -9.823) 9.823 13.389 ( 0.000 0.000 -5.331) 5.331 14.026 ( 0.000 0.000 8.250) 8.250 14.076 ( 0.000 0.000 9.048) 9.048 14.153 ( 0.000 0.000 2.814) 2.814 14.199 ( 0.000 0.000 2.293) 2.293 14.203 ( 0.000 0.000 0.874) 0.874 14.309 ( 0.000 0.000 -4.915) 4.915 14.344 ( -0.000 -0.000 -6.586) 6.586 14.344 ( 0.000 0.000 1.563) 1.563 14.389 ( 0.000 0.000 -11.422) 11.422 14.491 ( 0.000 0.000 6.631) 6.631 14.594 ( 0.000 0.000 7.213) 7.213 15.013 ( 0.000 0.000 -9.345) 9.345 15.052 ( 0.000 0.000 5.812) 5.812 15.058 ( 0.000 0.000 5.579) 5.579 15.082 ( 0.000 0.000 2.070) 2.070 15.155 ( -0.000 -0.000 2.541) 2.541 15.171 ( 0.000 0.000 -3.761) 3.761 15.209 ( 0.000 0.000 -1.069) 1.069 15.256 ( 0.000 0.000 -1.508) 1.508 15.280 ( 0.000 0.000 -0.723) 0.723 15.504 ( 0.000 0.000 1.127) 1.127 15.536 ( -0.000 -0.000 0.413) 0.413 15.556 ( 0.000 0.000 -2.823) 2.823 15.566 ( 0.000 0.000 -1.671) 1.671 19.579 ( 0.000 0.000 5.809) 5.809 19.766 ( 0.000 0.000 -8.865) 8.865 19.866 ( 0.000 0.000 1.829) 1.829 19.925 ( 0.000 0.000 2.757) 2.757 19.926 ( -0.000 -0.000 -2.797) 2.797 20.010 ( 0.000 0.000 -3.944) 3.944 25.251 ( 0.000 0.000 3.431) 3.431 25.280 ( 0.000 0.000 0.912) 0.912 25.501 ( 0.000 0.000 1.720) 1.720 25.602 ( 0.000 0.000 -6.060) 6.060 25.684 ( 0.000 0.000 5.038) 5.038 25.795 ( 0.000 0.000 -3.731) 3.731 27.143 ( 0.000 0.000 0.823) 0.823 27.161 ( 0.000 0.000 -0.595) 0.595 27.237 ( 0.000 0.000 2.505) 2.505 27.286 ( 0.000 0.000 -1.634) 1.634 27.367 ( 0.000 0.000 0.256) 0.256 27.380 ( 0.000 0.000 -0.606) 0.606 27.389 ( 0.000 0.000 0.591) 0.591 27.392 ( -0.000 -0.000 -0.104) 0.104 27.428 ( 0.000 0.000 5.549) 5.549 27.445 ( 0.000 0.000 2.133) 2.133 27.449 ( 0.000 0.000 1.629) 1.629 27.520 ( 0.000 0.000 1.502) 1.502 27.602 ( 0.000 0.000 -1.327) 1.327 27.668 ( 0.000 0.000 -4.303) 4.303 27.759 ( -0.000 -0.000 0.302) 0.302 27.764 ( 0.000 0.000 8.522) 8.522 27.842 ( 0.000 0.000 -5.446) 5.446 27.914 ( -0.000 -0.000 0.801) 0.801 27.920 ( 0.000 0.000 1.691) 1.691 27.929 ( 0.000 0.000 -0.390) 0.390 27.959 ( 0.000 0.000 -5.524) 5.524 27.998 ( 0.000 0.000 -4.671) 4.671 28.105 ( 0.000 0.000 1.232) 1.232 28.141 ( 0.000 0.000 -1.585) 1.585 28.234 ( 0.000 0.000 -0.154) 0.154 28.246 ( 0.000 0.000 -0.558) 0.558 28.286 ( 0.000 0.000 3.359) 3.359 28.322 ( -0.000 -0.000 4.667) 4.667 28.363 ( 0.000 0.000 -2.808) 2.808 28.455 ( 0.000 0.000 -5.857) 5.857 30.014 ( 0.000 0.000 16.464) 16.464 30.219 ( 0.000 0.000 9.574) 9.574 30.421 ( 0.000 0.000 9.993) 9.993 30.442 ( -0.000 -0.000 -17.298) 17.298 30.472 ( 0.000 0.000 -10.317) 10.317 30.663 ( 0.000 0.000 -9.009) 9.009 ======================= Grid point 51 (12/14) ======================= q-point: ( 0.17 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.184 ( 6.631 11.486 20.841) 24.703 1.511 ( 12.058 20.885 16.285) 29.100 1.621 ( 0.479 0.830 -1.439) 1.729 1.795 ( 3.685 6.382 -13.333) 15.235 1.827 ( 3.938 6.821 -25.427) 26.619 1.924 ( 5.535 9.587 -15.581) 19.113 2.175 ( 5.621 9.736 -1.243) 11.311 2.249 ( 4.115 7.128 -6.335) 10.386 2.322 ( 10.264 17.779 15.305) 25.606 2.329 ( -0.300 -0.520 6.463) 6.491 2.383 ( 0.215 0.372 1.240) 1.312 2.385 ( -0.033 -0.057 2.134) 2.135 2.447 ( -0.485 -0.839 7.659) 7.720 2.495 ( 5.684 9.844 6.148) 12.923 2.544 ( 2.145 3.716 1.102) 4.430 2.591 ( -0.776 -1.344 -0.005) 1.552 2.601 ( -2.042 -3.537 2.329) 4.701 2.637 ( -6.166 -10.680 -1.739) 12.454 2.681 ( -1.297 -2.246 -2.879) 3.875 2.690 ( -3.048 -5.280 1.134) 6.201 2.740 ( -1.202 -2.082 -2.710) 3.622 2.754 ( 0.183 0.317 0.186) 0.410 2.809 ( -0.020 -0.035 -1.227) 1.227 2.847 ( 3.755 6.503 -3.090) 8.120 2.856 ( -0.203 -0.352 2.389) 2.423 2.892 ( -1.336 -2.314 2.793) 3.865 2.930 ( 2.796 4.843 0.333) 5.603 2.951 ( -2.164 -3.749 6.671) 7.952 3.038 ( -1.563 -2.707 -0.794) 3.226 3.070 ( 1.526 2.643 -2.505) 3.948 3.087 ( -0.392 -0.679 1.953) 2.104 3.191 ( 3.544 6.138 -12.679) 14.526 3.201 ( 1.609 2.786 2.991) 4.393 3.242 ( -0.018 -0.032 -0.011) 0.038 3.254 ( 0.607 1.052 -2.975) 3.214 3.297 ( 0.719 1.245 -2.201) 2.629 3.329 ( -0.279 -0.483 -0.255) 0.613 3.333 ( 1.484 2.570 0.972) 3.123 3.340 ( 1.718 2.976 -0.893) 3.551 3.392 ( 0.247 0.428 -2.555) 2.603 3.413 ( -0.125 -0.217 1.174) 1.201 3.430 ( -0.364 -0.630 -1.553) 1.714 3.484 ( -0.985 -1.706 1.258) 2.338 3.492 ( -1.049 -1.817 -0.555) 2.170 3.526 ( 0.822 1.424 0.808) 1.832 3.548 ( 0.730 1.264 1.956) 2.441 3.602 ( 1.111 1.924 -3.638) 4.263 3.617 ( -2.203 -3.816 -2.341) 4.990 3.651 ( -0.283 -0.489 -2.204) 2.275 3.702 ( 2.749 4.762 4.172) 6.903 3.714 ( 1.901 3.293 -6.439) 7.478 3.809 ( -0.070 -0.122 13.506) 13.506 3.817 ( 2.162 3.745 -0.651) 4.373 3.887 ( 4.465 7.733 7.616) 11.736 3.895 ( 1.324 2.293 4.750) 5.439 3.935 ( -0.503 -0.872 6.003) 6.087 3.947 ( 1.739 3.012 -0.851) 3.581 4.008 ( 1.796 3.112 2.207) 4.217 4.032 ( -2.058 -3.565 -3.488) 5.396 4.070 ( -2.230 -3.862 -4.229) 6.145 4.121 ( 0.975 1.690 3.907) 4.367 4.153 ( -1.757 -3.042 1.267) 3.734 4.178 ( 0.028 0.048 -0.899) 0.901 4.214 ( 0.034 0.060 -4.476) 4.476 4.222 ( -2.532 -4.385 -4.409) 6.714 4.261 ( -1.170 -2.026 -1.847) 2.981 4.263 ( -3.485 -6.037 -3.585) 7.838 4.282 ( -2.202 -3.814 1.236) 4.574 4.360 ( 1.926 3.337 -4.821) 6.171 4.367 ( -2.261 -3.917 5.931) 7.458 4.480 ( -5.087 -8.811 -5.731) 11.678 4.527 ( -1.430 -2.477 0.034) 2.860 4.534 ( -2.301 -3.986 3.798) 5.967 4.563 ( -4.681 -8.108 0.024) 9.362 4.617 ( -2.770 -4.798 4.147) 6.920 4.649 ( -1.394 -2.415 -8.389) 8.840 4.679 ( 0.028 0.049 -9.160) 9.161 4.702 ( 1.123 1.945 5.692) 6.120 4.736 ( -4.405 -7.630 -8.468) 12.220 4.832 ( 0.642 1.113 -1.853) 2.255 4.858 ( -2.751 -4.765 4.372) 7.027 4.991 ( -3.302 -5.718 6.970) 9.601 5.008 ( -0.565 -0.978 5.000) 5.126 5.039 ( -0.353 -0.612 -5.494) 5.539 5.131 ( -2.626 -4.549 0.419) 5.269 5.181 ( -1.868 -3.236 6.734) 7.701 5.197 ( -2.409 -4.172 -5.331) 7.185 5.271 ( 0.186 0.322 -0.262) 0.455 5.306 ( 1.561 2.704 1.739) 3.574 5.328 ( -4.907 -8.499 1.056) 9.870 5.423 ( -0.774 -1.340 0.773) 1.730 5.425 ( -1.196 -2.072 2.230) 3.271 5.458 ( 0.828 1.435 0.047) 1.657 5.480 ( -3.898 -6.752 -2.570) 8.209 5.510 ( 0.259 0.448 1.762) 1.837 5.626 ( -3.194 -5.531 -2.744) 6.952 5.694 ( -2.328 -4.032 4.088) 6.196 5.791 ( -0.960 -1.664 -4.601) 4.986 5.821 ( 2.376 4.115 2.168) 5.222 5.887 ( 2.282 3.953 -2.130) 5.037 5.952 ( 1.001 1.734 13.107) 13.259 5.992 ( 1.387 2.402 1.386) 3.101 5.994 ( 0.603 1.044 3.909) 4.091 6.033 ( 0.045 0.078 -0.390) 0.400 6.070 ( 1.128 1.954 3.488) 4.154 6.109 ( 1.351 2.341 5.128) 5.797 6.133 ( 1.094 1.894 0.348) 2.215 6.218 ( -2.306 -3.995 2.709) 5.349 6.260 ( 2.669 4.623 -4.865) 7.223 6.268 ( -0.746 -1.292 1.451) 2.081 6.278 ( 2.952 5.114 -2.921) 6.588 6.366 ( 1.509 2.614 -7.378) 7.971 6.423 ( -1.165 -2.017 -6.150) 6.576 6.436 ( -2.345 -4.063 -6.597) 8.095 6.707 ( 0.545 0.943 3.765) 3.920 6.760 ( 1.926 3.336 -0.919) 3.960 6.780 ( 1.824 3.159 0.899) 3.757 6.843 ( 1.209 2.094 -3.635) 4.366 7.030 ( -1.495 -2.589 8.252) 8.777 7.189 ( 1.304 2.258 -2.662) 3.726 7.391 ( 1.076 1.864 3.164) 3.826 7.457 ( -5.374 -9.308 7.309) 12.998 7.500 ( -1.603 -2.777 -4.894) 5.851 7.806 ( -5.237 -9.071 -17.848) 20.695 8.154 ( -0.071 -0.123 7.086) 7.088 8.240 ( 2.838 4.915 17.719) 18.606 8.329 ( -0.640 -1.109 -5.634) 5.778 8.443 ( 1.399 2.424 4.313) 5.142 8.555 ( 0.079 0.138 -1.314) 1.324 8.610 ( -1.575 -2.728 11.292) 11.723 8.726 ( 4.170 7.222 -18.841) 20.604 8.775 ( -0.617 -1.068 4.077) 4.260 8.796 ( 1.321 2.288 -4.021) 4.811 8.857 ( 1.220 2.114 -5.662) 6.166 8.941 ( 1.239 2.146 -2.234) 3.337 8.974 ( 0.227 0.393 -13.330) 13.338 8.995 ( -1.999 -3.463 -1.834) 4.399 9.041 ( 2.595 4.495 -7.116) 8.808 9.354 ( -1.541 -2.669 6.968) 7.619 9.425 ( 2.581 4.470 7.411) 9.031 9.431 ( 0.629 1.090 1.709) 2.123 9.499 ( 3.956 6.852 2.757) 8.379 9.931 ( -6.769 -11.724 3.839) 14.071 10.027 ( -8.901 -15.416 -4.322) 18.318 10.071 ( -3.390 -5.872 6.911) 9.682 10.220 ( -3.265 -5.655 -5.130) 8.304 10.549 ( 2.676 4.636 -2.674) 5.984 10.553 ( 3.730 6.461 3.307) 8.161 10.572 ( 2.843 4.925 -3.182) 6.516 10.666 ( 3.086 5.346 -5.423) 8.217 12.257 ( -1.087 -1.883 1.457) 2.617 12.292 ( -0.393 -0.681 -0.028) 0.787 12.341 ( -0.387 -0.671 -4.843) 4.905 12.362 ( 0.095 0.164 -4.938) 4.942 12.649 ( -1.779 -3.081 1.668) 3.930 12.778 ( -1.560 -2.702 -8.877) 9.410 12.899 ( -0.385 -0.667 16.165) 16.183 12.919 ( -2.695 -4.667 14.978) 15.918 13.070 ( 2.289 3.965 13.686) 14.432 13.214 ( -0.579 -1.003 -7.433) 7.523 13.233 ( 0.264 0.458 -10.400) 10.414 13.355 ( 2.284 3.955 -6.635) 8.055 14.046 ( -1.784 -3.090 6.927) 7.792 14.129 ( -0.443 -0.768 2.800) 2.937 14.161 ( 0.389 0.675 4.904) 4.965 14.208 ( -0.737 -1.277 2.592) 2.982 14.220 ( -0.251 -0.435 7.138) 7.156 14.242 ( 0.853 1.477 -4.610) 4.916 14.244 ( 1.154 1.999 -1.676) 2.852 14.399 ( -0.249 -0.432 -1.850) 1.916 14.456 ( -2.059 -3.566 -9.896) 10.719 14.546 ( -0.711 -1.232 -9.460) 9.566 14.636 ( -3.219 -5.575 21.700) 22.635 14.976 ( 0.148 0.256 -1.333) 1.365 15.038 ( 0.775 1.342 3.358) 3.698 15.072 ( -0.721 -1.249 4.321) 4.555 15.079 ( 0.846 1.465 1.350) 2.164 15.154 ( 0.433 0.750 -4.145) 4.234 15.220 ( 0.643 1.114 -2.608) 2.908 15.245 ( -1.436 -2.487 2.017) 3.510 15.255 ( 0.167 0.290 -3.077) 3.095 15.291 ( -2.083 -3.607 -1.212) 4.338 15.441 ( 1.359 2.354 4.698) 5.428 15.464 ( 1.431 2.479 3.051) 4.184 15.547 ( 1.869 3.237 -3.205) 4.924 15.556 ( 0.285 0.493 -3.656) 3.700 19.632 ( -2.219 -3.844 4.609) 6.399 19.790 ( -0.935 -1.620 -8.262) 8.471 19.828 ( 1.174 2.034 2.286) 3.278 19.895 ( 0.946 1.638 -2.970) 3.521 19.945 ( -0.259 -0.449 2.476) 2.530 20.018 ( -0.185 -0.321 -3.329) 3.349 25.267 ( -2.702 -4.680 4.937) 7.320 25.391 ( -1.806 -3.128 -4.583) 5.835 25.449 ( 1.792 3.104 3.564) 5.055 25.541 ( 2.219 3.843 -3.651) 5.746 25.711 ( -2.325 -4.027 10.617) 11.591 25.924 ( -4.795 -8.305 -6.787) 11.749 27.178 ( -0.409 -0.709 0.576) 1.001 27.188 ( -1.564 -2.710 -0.204) 3.136 27.224 ( 0.749 1.297 2.698) 3.086 27.238 ( -0.405 -0.702 0.774) 1.121 27.266 ( -1.077 -1.865 -1.280) 2.505 27.289 ( 0.727 1.259 -2.382) 2.790 27.395 ( 0.209 0.363 2.477) 2.513 27.413 ( 0.719 1.245 4.628) 4.846 27.433 ( 0.624 1.081 -0.946) 1.566 27.525 ( -0.485 -0.840 2.565) 2.743 27.529 ( 2.035 3.525 -4.561) 6.114 27.558 ( 0.852 1.476 2.976) 3.430 27.601 ( 1.475 2.555 -1.560) 3.337 27.626 ( 1.166 2.019 -2.288) 3.267 27.699 ( -0.765 -1.325 0.641) 1.659 27.750 ( 0.959 1.662 -3.102) 3.648 27.805 ( 3.889 6.736 1.308) 7.887 27.833 ( 2.954 5.116 -0.838) 5.967 27.835 ( 0.010 0.017 5.473) 5.473 27.922 ( 2.729 4.727 1.335) 5.619 27.923 ( 2.343 4.059 -0.809) 4.756 27.977 ( 1.978 3.426 -3.018) 4.976 27.997 ( 0.900 1.559 1.763) 2.519 28.070 ( 0.384 0.665 -3.925) 3.999 28.219 ( 0.626 1.084 1.420) 1.893 28.231 ( 0.727 1.259 1.788) 2.305 28.247 ( 1.080 1.870 -0.775) 2.294 28.270 ( 1.558 2.698 -1.148) 3.321 28.398 ( -1.724 -2.986 6.266) 7.152 28.555 ( -2.396 -4.149 -6.528) 8.098 29.894 ( 2.012 3.486 6.730) 7.842 30.191 ( 5.710 9.889 -17.477) 20.877 30.388 ( -4.597 -7.963 13.247) 16.125 30.565 ( -4.569 -7.914 7.918) 12.092 30.693 ( -4.158 -7.202 -11.112) 13.879 30.764 ( -3.469 -6.008 -7.649) 10.326 ======================= Grid point 52 (13/14) ======================= q-point: ( 0.33 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.402 ( 1.828 12.532 1.397) 12.741 1.631 ( 6.655 0.209 -6.327) 9.185 1.829 ( -4.119 1.170 -24.250) 24.625 1.849 ( -1.285 3.550 -18.143) 18.531 1.977 ( 13.763 6.977 8.115) 17.434 2.145 ( 5.895 -0.721 -4.778) 7.622 2.217 ( -1.112 0.172 4.093) 4.245 2.258 ( -2.043 -2.879 -0.016) 3.530 2.293 ( -4.460 -1.025 1.322) 4.763 2.303 ( 1.425 -1.711 1.804) 2.866 2.371 ( -0.107 -2.256 1.149) 2.534 2.385 ( -3.231 -1.544 -2.817) 4.556 2.432 ( 2.608 -2.837 -1.086) 4.004 2.481 ( 0.262 0.227 -1.316) 1.361 2.530 ( -3.701 -5.144 2.204) 6.709 2.563 ( 3.171 1.036 3.174) 4.604 2.621 ( 1.147 0.321 1.049) 1.587 2.640 ( -1.865 -3.677 -0.869) 4.214 2.662 ( 0.039 -1.333 -1.496) 2.004 2.671 ( 0.118 0.099 -0.893) 0.906 2.672 ( -3.750 -4.087 -2.015) 5.901 2.733 ( -0.809 0.662 -0.218) 1.068 2.757 ( -1.898 -2.900 -0.625) 3.522 2.844 ( -6.085 4.524 -10.416) 12.883 2.887 ( -1.108 -1.552 6.531) 6.803 2.929 ( -0.020 -3.017 3.816) 4.865 3.016 ( 3.112 6.349 4.411) 8.334 3.060 ( 4.021 8.987 4.405) 10.786 3.085 ( 7.412 3.067 1.198) 8.110 3.187 ( 2.092 8.531 5.225) 10.220 3.209 ( -1.078 2.949 -4.996) 5.900 3.259 ( 1.950 2.933 -1.911) 4.007 3.279 ( 3.594 3.967 -1.567) 5.578 3.286 ( -0.477 4.040 1.299) 4.270 3.321 ( 4.907 4.391 -1.129) 6.681 3.336 ( 2.405 3.509 -0.986) 4.367 3.350 ( -0.587 2.800 -3.410) 4.451 3.377 ( 2.285 2.302 -0.632) 3.304 3.390 ( 1.966 -1.291 -1.285) 2.680 3.411 ( 0.544 -0.162 0.732) 0.926 3.429 ( 0.708 5.374 -1.155) 5.542 3.443 ( 0.375 2.882 -0.201) 2.913 3.479 ( 2.149 1.920 2.585) 3.871 3.522 ( 4.406 3.192 -0.717) 5.488 3.544 ( 0.640 2.146 1.675) 2.796 3.573 ( -0.358 1.080 -0.636) 1.303 3.593 ( 3.980 -1.285 0.421) 4.203 3.632 ( 1.556 -0.388 -2.079) 2.626 3.666 ( -0.751 2.490 -0.108) 2.603 3.746 ( 0.425 3.118 2.231) 3.857 3.766 ( 0.707 1.242 8.057) 8.183 3.820 ( -0.089 -3.318 7.672) 8.359 3.844 ( 4.087 2.749 -0.036) 4.926 3.866 ( -3.074 -3.851 2.787) 5.661 3.905 ( -8.613 -1.882 -0.428) 8.827 3.925 ( 2.986 -0.401 5.301) 6.098 3.958 ( -4.604 -5.104 0.616) 6.901 3.991 ( -1.742 -2.200 4.208) 5.058 4.007 ( -6.459 0.993 -1.371) 6.677 4.049 ( 0.591 1.106 -0.191) 1.269 4.081 ( -0.719 -5.728 0.248) 5.779 4.118 ( -2.249 0.035 -0.964) 2.448 4.123 ( -2.866 0.604 -1.415) 3.253 4.154 ( -1.391 -2.126 -0.314) 2.560 4.186 ( 1.895 2.014 1.495) 3.144 4.206 ( -2.031 0.508 -2.232) 3.060 4.265 ( 2.123 1.016 0.417) 2.391 4.308 ( 0.515 -1.069 3.355) 3.559 4.339 ( 4.885 2.746 -3.070) 6.389 4.354 ( -6.267 -3.683 1.970) 7.531 4.375 ( 3.599 -2.111 -6.160) 7.440 4.441 ( -3.200 -1.301 -0.422) 3.480 4.478 ( -1.504 1.475 -0.915) 2.297 4.509 ( 3.223 -5.857 -3.854) 7.716 4.539 ( -0.971 -5.663 -5.220) 7.763 4.559 ( -0.672 -3.512 -5.467) 6.533 4.641 ( -2.169 -0.700 -4.776) 5.292 4.667 ( -3.008 -0.608 -7.501) 8.105 4.694 ( -3.054 0.745 0.029) 3.144 4.741 ( -2.831 -1.671 -2.172) 3.941 4.874 ( -2.338 -2.017 7.929) 8.509 4.905 ( -0.235 2.628 5.658) 6.243 4.952 ( -2.034 -3.684 6.079) 7.393 4.973 ( 0.310 -1.357 4.834) 5.031 5.060 ( -5.362 -2.996 2.647) 6.689 5.098 ( -0.397 -8.850 2.213) 9.131 5.128 ( -0.966 -5.986 1.223) 6.186 5.193 ( 1.128 -7.693 5.177) 9.341 5.288 ( 1.932 -0.763 0.259) 2.093 5.300 ( -1.741 -1.109 5.223) 5.616 5.360 ( 0.582 -0.244 5.710) 5.745 5.390 ( 0.907 2.248 -4.593) 5.193 5.428 ( 1.511 -4.480 3.392) 5.819 5.516 ( -0.578 3.842 -4.102) 5.650 5.550 ( 0.221 -3.376 -2.268) 4.074 5.592 ( 2.558 1.788 -5.043) 5.931 5.606 ( -0.045 -4.002 -0.166) 4.006 5.711 ( -3.872 -3.799 -4.763) 7.219 5.910 ( 2.221 4.148 1.901) 5.075 5.947 ( -0.887 4.751 0.330) 4.844 5.973 ( -0.612 2.280 6.517) 6.932 5.979 ( -2.252 1.369 2.227) 3.450 6.011 ( -3.264 2.592 0.079) 4.169 6.054 ( 0.271 0.155 3.642) 3.656 6.074 ( 0.625 -0.304 0.468) 0.837 6.123 ( 0.207 0.632 4.302) 4.353 6.156 ( 0.905 -2.315 8.391) 8.751 6.184 ( 2.784 -3.134 0.196) 4.197 6.222 ( -1.482 -0.804 4.287) 4.607 6.302 ( 1.433 0.138 -3.483) 3.769 6.357 ( 0.059 -0.671 -5.182) 5.226 6.375 ( -1.009 -0.181 -5.981) 6.068 6.403 ( 0.711 -0.179 -8.086) 8.119 6.422 ( 1.672 -0.086 -9.982) 10.122 6.749 ( 1.444 2.538 4.422) 5.299 6.810 ( -0.368 0.990 1.741) 2.036 6.829 ( 1.942 2.705 -1.430) 3.624 6.867 ( -0.519 1.152 -1.992) 2.358 7.031 ( 0.828 0.652 8.898) 8.960 7.258 ( 0.672 4.725 -4.324) 6.440 7.316 ( -3.743 -2.330 3.933) 5.908 7.441 ( 1.309 -1.324 -1.337) 2.293 7.460 ( 1.298 1.036 -2.804) 3.259 7.639 ( -4.643 -5.757 -15.757) 17.407 8.220 ( 4.070 6.259 7.796) 10.795 8.301 ( 1.281 0.081 18.983) 19.027 8.340 ( 0.578 1.656 1.454) 2.279 8.399 ( -10.558 -0.357 6.669) 12.493 8.467 ( -0.525 -0.621 0.522) 0.967 8.624 ( 6.770 -10.165 8.612) 14.944 8.742 ( -0.036 -1.613 -6.540) 6.736 8.807 ( -1.320 3.156 -10.364) 10.914 8.859 ( 4.253 -3.438 -12.083) 13.263 8.913 ( -2.120 2.107 -8.765) 9.261 8.933 ( 4.088 2.266 -3.920) 6.100 8.995 ( -0.169 2.848 0.489) 2.895 9.019 ( 0.939 3.320 -7.847) 8.572 9.126 ( 1.079 5.028 -5.859) 7.795 9.244 ( -5.349 -4.423 7.084) 9.918 9.427 ( -0.027 0.420 -2.829) 2.860 9.521 ( 3.841 1.407 8.299) 9.252 9.618 ( 1.124 4.833 2.564) 5.586 9.670 ( -9.372 -6.862 5.523) 12.862 9.795 ( -4.857 -3.232 -1.069) 5.931 10.017 ( 5.138 -11.567 5.693) 13.878 10.150 ( 2.533 -7.769 -4.490) 9.324 10.571 ( -3.965 7.564 -0.766) 8.575 10.628 ( -3.750 8.766 -5.106) 10.816 10.680 ( 3.780 0.788 1.627) 4.190 10.768 ( 3.715 0.416 -4.995) 6.239 12.222 ( -1.599 0.402 3.199) 3.599 12.284 ( 0.772 -1.660 0.718) 1.967 12.326 ( -0.880 0.326 -4.886) 4.975 12.364 ( 0.536 -0.804 -4.901) 4.996 12.609 ( -0.476 -1.168 -0.139) 1.269 12.742 ( -0.711 -0.636 -10.731) 10.773 12.850 ( -1.897 0.114 15.723) 15.838 12.903 ( 1.599 -2.609 16.880) 17.155 13.131 ( 0.356 3.457 12.987) 13.444 13.186 ( -1.968 1.103 -9.390) 9.657 13.258 ( 2.618 -2.317 -9.801) 10.406 13.412 ( 0.285 2.720 -5.360) 6.017 13.982 ( -0.248 -4.328 9.854) 10.765 14.116 ( -1.433 1.495 6.032) 6.377 14.146 ( 0.068 -1.271 4.574) 4.748 14.198 ( 0.139 0.014 1.698) 1.703 14.214 ( -0.933 0.326 1.019) 1.420 14.269 ( 1.790 -1.289 -9.466) 9.719 14.318 ( 2.644 3.224 -0.683) 4.225 14.378 ( -1.704 -0.828 -0.696) 2.018 14.426 ( -0.621 2.193 -8.781) 9.072 14.508 ( -2.715 -0.752 1.608) 3.244 14.570 ( 0.685 -3.323 9.906) 10.471 14.976 ( 0.722 -1.854 -6.592) 6.885 15.059 ( 0.592 -0.089 4.659) 4.697 15.070 ( 0.069 1.753 6.804) 7.026 15.103 ( -0.464 2.091 3.809) 4.370 15.169 ( -0.065 1.701 -3.213) 3.636 15.196 ( -1.675 0.434 -1.390) 2.219 15.216 ( -1.987 -0.480 -0.620) 2.136 15.241 ( 0.811 -1.756 -1.346) 2.356 15.273 ( 0.565 -0.708 -2.603) 2.756 15.490 ( 2.691 0.093 3.109) 4.113 15.511 ( 0.736 1.948 0.484) 2.138 15.549 ( -0.159 -1.359 -2.269) 2.650 15.580 ( -0.051 0.556 -3.313) 3.359 19.578 ( -0.809 -1.507 5.896) 6.139 19.766 ( -0.409 -0.678 -8.895) 8.930 19.868 ( 0.928 1.697 1.894) 2.707 19.922 ( -0.209 0.660 0.684) 0.974 19.934 ( 0.213 0.162 -1.155) 1.186 20.004 ( -0.253 -1.243 -3.669) 3.883 25.196 ( -0.048 -4.174 5.735) 7.093 25.333 ( -2.041 -0.031 -4.611) 5.042 25.513 ( 0.666 3.161 3.558) 4.806 25.616 ( 1.415 4.482 -4.292) 6.365 25.666 ( 0.159 -2.486 5.590) 6.120 25.794 ( -2.648 -4.669 -4.530) 7.023 27.135 ( -0.690 -2.282 0.728) 2.492 27.151 ( -0.353 -1.632 -0.521) 1.750 27.245 ( -0.267 0.403 1.093) 1.196 27.249 ( 1.280 -0.723 0.360) 1.513 27.286 ( 4.585 -0.564 1.168) 4.765 27.303 ( 1.928 -2.303 0.463) 3.039 27.366 ( -2.060 -3.220 2.866) 4.778 27.432 ( -1.416 1.828 -2.829) 3.654 27.457 ( 2.405 2.007 4.285) 5.308 27.502 ( -2.689 3.363 2.952) 5.221 27.550 ( -2.539 4.023 1.695) 5.050 27.594 ( -2.067 4.125 -2.771) 5.382 27.606 ( -3.574 -1.849 0.578) 4.066 27.668 ( 1.531 2.906 -2.581) 4.177 27.709 ( 3.942 0.202 2.639) 4.748 27.785 ( 0.820 -1.442 2.177) 2.737 27.815 ( 0.483 0.090 -2.556) 2.602 27.915 ( 1.765 3.561 0.679) 4.032 27.923 ( 2.150 3.611 0.197) 4.207 27.952 ( -1.139 0.266 -3.352) 3.550 27.966 ( -1.680 1.790 -1.062) 2.675 28.025 ( -0.807 3.342 -3.833) 5.149 28.058 ( 4.088 -1.575 1.069) 4.509 28.105 ( 3.200 -0.550 -2.638) 4.183 28.236 ( -0.142 0.996 1.415) 1.736 28.263 ( 1.868 0.890 2.623) 3.341 28.274 ( -0.562 2.337 -1.063) 2.628 28.327 ( 1.074 -0.767 1.284) 1.841 28.339 ( 0.024 -0.754 0.931) 1.198 28.467 ( -2.712 -3.488 -5.875) 7.351 29.989 ( 3.550 3.474 14.498) 15.325 30.255 ( -3.856 -2.430 11.464) 12.337 30.374 ( 6.464 6.167 -15.718) 18.080 30.412 ( -3.059 -6.711 9.627) 12.127 30.547 ( -6.113 -4.261 -11.697) 13.869 30.650 ( -1.834 -5.219 -9.097) 10.647 ======================= Grid point 58 (14/14) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 Number of triplets: 17 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.603 ( -2.633 -4.560 -6.161) 8.104 1.603 ( 2.633 4.560 -6.161) 8.104 1.881 ( -1.242 -2.151 -21.877) 22.017 1.881 ( 1.242 2.151 -21.877) 22.017 1.958 ( -0.000 -0.000 10.447) 10.447 2.083 ( -0.000 -0.000 -2.587) 2.587 2.198 ( -0.000 -0.000 5.086) 5.086 2.312 ( 0.000 0.000 -4.165) 4.165 2.315 ( -0.000 -0.000 15.410) 15.410 2.318 ( -0.726 -1.257 1.390) 2.010 2.318 ( 0.726 1.257 1.390) 2.010 2.350 ( -2.533 -4.387 -1.726) 5.352 2.350 ( 2.533 4.387 -1.726) 5.352 2.506 ( -3.554 -6.156 0.684) 7.141 2.506 ( 3.554 6.156 0.684) 7.141 2.569 ( -0.000 -0.000 3.100) 3.100 2.587 ( -1.908 -3.305 -4.991) 6.283 2.587 ( 1.908 3.305 -4.991) 6.283 2.637 ( -0.000 -0.000 -2.749) 2.749 2.678 ( -1.981 -3.431 1.383) 4.196 2.678 ( 1.981 3.431 1.383) 4.196 2.711 ( -1.112 -1.926 -1.640) 2.763 2.711 ( 1.112 1.926 -1.640) 2.763 2.863 ( -0.000 -0.000 -26.371) 26.371 2.866 ( -0.000 -0.000 6.273) 6.273 2.895 ( -0.000 -0.000 3.662) 3.662 3.083 ( -0.267 -0.463 5.739) 5.764 3.083 ( 0.267 0.463 5.739) 5.764 3.213 ( -1.978 -3.426 -5.337) 6.643 3.213 ( 1.978 3.426 -5.337) 6.643 3.299 ( -1.356 -2.349 1.831) 3.272 3.299 ( 1.356 2.349 1.831) 3.272 3.300 ( 0.000 0.000 -0.012) 0.012 3.345 ( -0.000 -0.000 -3.061) 3.061 3.350 ( -1.841 -3.189 0.542) 3.722 3.350 ( 1.841 3.189 0.542) 3.722 3.387 ( -2.305 -3.993 -1.284) 4.786 3.387 ( 2.305 3.993 -1.284) 4.786 3.414 ( -0.000 -0.000 3.762) 3.762 3.429 ( -0.959 -1.660 -3.222) 3.749 3.429 ( 0.959 1.660 -3.222) 3.749 3.497 ( -0.000 -0.000 -2.022) 2.022 3.537 ( -0.000 -0.000 0.981) 0.981 3.598 ( -1.103 -1.911 2.764) 3.537 3.598 ( 1.103 1.911 2.764) 3.537 3.598 ( 0.000 0.000 -3.967) 3.967 3.643 ( -1.994 -3.453 3.077) 5.036 3.643 ( 1.994 3.453 3.077) 5.036 3.767 ( -1.725 -2.988 5.590) 6.569 3.767 ( 1.725 2.988 5.590) 6.569 3.779 ( -0.000 -0.000 7.299) 7.299 3.812 ( -4.610 -7.985 6.898) 11.515 3.812 ( 4.610 7.985 6.898) 11.515 3.855 ( 0.000 0.000 3.560) 3.560 3.870 ( -3.450 -5.975 1.882) 7.152 3.870 ( 3.450 5.975 1.882) 7.152 3.910 ( -0.000 -0.000 1.876) 1.876 3.920 ( 0.000 0.000 -2.676) 2.676 4.012 ( -0.000 -0.000 11.178) 11.178 4.059 ( -0.694 -1.202 -2.424) 2.793 4.059 ( 0.694 1.202 -2.424) 2.793 4.072 ( -1.710 -2.962 -0.071) 3.421 4.072 ( 1.710 2.962 -0.071) 3.421 4.176 ( -2.438 -4.223 0.516) 4.904 4.176 ( 2.438 4.223 0.516) 4.904 4.256 ( -0.000 -0.000 -0.618) 0.618 4.276 ( -0.848 -1.469 -3.639) 4.015 4.276 ( 0.848 1.469 -3.639) 4.015 4.349 ( 0.000 0.000 -10.431) 10.431 4.356 ( -1.271 -2.201 3.649) 4.447 4.356 ( 1.271 2.201 3.649) 4.447 4.411 ( -0.493 -0.855 -2.375) 2.572 4.411 ( 0.493 0.855 -2.375) 2.572 4.417 ( 0.000 0.000 -8.866) 8.866 4.550 ( -0.000 -0.000 1.389) 1.389 4.616 ( -1.759 -3.046 -10.053) 10.651 4.616 ( 1.759 3.046 -10.053) 10.651 4.654 ( -0.000 -0.000 -11.372) 11.372 4.658 ( -0.000 -0.000 4.949) 4.949 4.725 ( -0.000 -0.000 0.393) 0.393 4.901 ( 0.000 0.000 0.296) 0.296 4.903 ( -2.977 -5.156 12.772) 14.091 4.903 ( 2.977 5.156 12.772) 14.091 4.952 ( -0.000 -0.000 -3.442) 3.442 5.024 ( -3.311 -5.735 8.459) 10.743 5.024 ( 3.311 5.735 8.459) 10.743 5.052 ( -0.700 -1.212 -0.378) 1.449 5.052 ( 0.700 1.212 -0.378) 1.449 5.282 ( -0.628 -1.087 -1.553) 1.997 5.282 ( 0.628 1.087 -1.553) 1.997 5.317 ( -0.000 -0.000 12.797) 12.797 5.395 ( 0.000 0.000 8.746) 8.746 5.473 ( -1.495 -2.589 3.207) 4.384 5.473 ( 1.495 2.589 3.207) 4.384 5.593 ( -2.560 -4.433 -4.154) 6.593 5.593 ( 2.560 4.433 -4.154) 6.593 5.604 ( 0.000 0.000 -10.212) 10.212 5.628 ( -0.000 -0.000 -11.017) 11.017 5.976 ( -0.806 -1.396 4.333) 4.623 5.976 ( 0.806 1.396 4.333) 4.623 6.018 ( -0.795 -1.377 3.109) 3.492 6.018 ( 0.795 1.377 3.109) 3.492 6.034 ( -1.522 -2.637 -1.635) 3.456 6.034 ( 1.522 2.637 -1.635) 3.456 6.086 ( -0.923 -1.598 -0.888) 2.048 6.086 ( 0.923 1.598 -0.888) 2.048 6.118 ( -0.000 -0.000 13.707) 13.707 6.180 ( -0.000 -0.000 10.078) 10.078 6.236 ( -1.454 -2.518 1.051) 3.092 6.236 ( 1.454 2.518 1.051) 3.092 6.360 ( -0.000 -0.000 -5.257) 5.257 6.398 ( -0.046 -0.080 -9.131) 9.132 6.398 ( 0.046 0.080 -9.131) 9.132 6.419 ( 0.000 0.000 -10.678) 10.678 6.803 ( -1.061 -1.837 3.355) 3.969 6.803 ( 1.061 1.837 3.355) 3.969 6.868 ( -0.542 -0.939 -0.934) 1.431 6.868 ( 0.542 0.939 -0.934) 1.431 7.032 ( -0.000 -0.000 8.748) 8.748 7.289 ( -0.000 -0.000 -12.972) 12.972 7.362 ( -2.278 -3.945 3.944) 6.026 7.362 ( 2.278 3.945 3.944) 6.026 7.535 ( -2.399 -4.156 -9.510) 10.652 7.535 ( 2.399 4.156 -9.510) 10.652 8.295 ( -0.000 -0.000 21.872) 21.872 8.381 ( -3.030 -5.248 5.150) 7.952 8.381 ( 3.030 5.248 5.150) 7.952 8.410 ( -2.198 -3.807 1.677) 4.705 8.410 ( 2.198 3.807 1.677) 4.705 8.434 ( 0.000 0.000 13.391) 13.391 8.722 ( -0.000 -0.000 -8.870) 8.870 8.817 ( -0.000 -0.000 -17.370) 17.370 8.841 ( -0.000 -0.000 -3.933) 3.933 8.941 ( -0.000 -0.000 -9.558) 9.558 8.989 ( -1.502 -2.602 -1.156) 3.219 8.989 ( 1.502 2.602 -1.156) 3.219 9.140 ( -2.753 -4.768 -12.473) 13.635 9.140 ( 2.753 4.768 -12.473) 13.635 9.178 ( -0.000 -0.000 11.259) 11.259 9.411 ( -0.000 -0.000 -7.242) 7.242 9.567 ( -1.431 -2.478 10.571) 10.952 9.567 ( 1.431 2.478 10.571) 10.952 9.720 ( -2.286 -3.959 0.031) 4.571 9.720 ( 2.286 3.959 0.031) 4.571 9.890 ( -0.000 -0.000 9.515) 9.515 10.069 ( -0.000 -0.000 -5.355) 5.355 10.669 ( -1.167 -2.022 0.646) 2.422 10.669 ( 1.167 2.022 0.646) 2.422 10.746 ( -1.583 -2.743 -5.300) 6.174 10.746 ( 1.583 2.743 -5.300) 6.174 12.246 ( -0.937 -1.624 2.378) 3.028 12.246 ( 0.937 1.624 2.378) 3.028 12.342 ( -0.598 -1.036 -4.908) 5.051 12.342 ( 0.598 1.036 -4.908) 5.051 12.597 ( -0.000 -0.000 -0.425) 0.425 12.736 ( -0.000 -0.000 -11.368) 11.368 12.865 ( -0.656 -1.136 16.383) 16.436 12.865 ( 0.656 1.136 16.383) 16.436 13.174 ( -0.000 -0.000 15.610) 15.610 13.213 ( -0.940 -1.628 -11.241) 11.397 13.213 ( 0.940 1.628 -11.241) 11.397 13.440 ( -0.000 -0.000 -4.767) 4.767 13.934 ( -0.000 -0.000 11.186) 11.186 14.132 ( -0.150 -0.259 5.102) 5.111 14.132 ( 0.150 0.259 5.102) 5.111 14.207 ( -0.401 -0.694 1.066) 1.334 14.207 ( 0.401 0.694 1.066) 1.334 14.251 ( -0.000 -0.000 -14.337) 14.337 14.363 ( -0.560 -0.971 0.072) 1.123 14.363 ( 0.560 0.971 0.072) 1.123 14.490 ( -1.402 -2.428 -9.094) 9.517 14.490 ( 1.402 2.428 -9.094) 9.517 14.508 ( -0.000 -0.000 22.181) 22.181 14.953 ( -0.000 -0.000 -8.367) 8.367 15.054 ( -0.000 -0.000 7.315) 7.315 15.116 ( -0.925 -1.603 7.095) 7.333 15.116 ( 0.925 1.603 7.095) 7.333 15.187 ( -0.000 -0.000 -3.887) 3.887 15.204 ( -0.000 -0.000 -3.324) 3.324 15.208 ( -0.042 -0.072 -0.335) 0.346 15.208 ( 0.042 0.072 -0.335) 0.346 15.271 ( -0.000 -0.000 -4.630) 4.630 15.506 ( -0.814 -1.410 1.278) 2.070 15.506 ( 0.814 1.410 1.278) 2.070 15.562 ( -1.001 -1.734 -2.707) 3.368 15.562 ( 1.001 1.734 -2.707) 3.368 19.562 ( -0.000 -0.000 6.371) 6.371 19.759 ( -0.000 -0.000 -8.979) 8.979 19.902 ( -0.776 -1.343 2.038) 2.561 19.902 ( 0.776 1.343 2.038) 2.561 19.970 ( -1.052 -1.822 -3.317) 3.928 19.970 ( 1.052 1.822 -3.317) 3.928 25.152 ( -0.000 -0.000 6.696) 6.696 25.327 ( -0.000 -0.000 -6.966) 6.966 25.597 ( -2.222 -3.848 4.526) 6.343 25.597 ( 2.222 3.848 4.526) 6.343 25.704 ( -2.264 -3.921 -3.898) 5.974 25.704 ( 2.264 3.921 -3.898) 5.974 27.108 ( -0.000 -0.000 0.767) 0.767 27.129 ( -0.000 -0.000 -0.833) 0.833 27.259 ( -0.779 -1.349 0.831) 1.766 27.259 ( 0.779 1.349 0.831) 1.766 27.275 ( -0.821 -1.421 0.008) 1.641 27.275 ( 0.821 1.421 0.008) 1.641 27.313 ( -0.000 -0.000 6.197) 6.197 27.467 ( -0.000 -0.000 -5.856) 5.856 27.493 ( -0.945 -1.637 4.135) 4.547 27.493 ( 0.945 1.637 4.135) 4.547 27.585 ( -0.068 -0.118 0.380) 0.404 27.585 ( 0.068 0.118 0.380) 0.404 27.704 ( 0.000 0.000 9.284) 9.284 27.709 ( -2.124 -3.679 -1.029) 4.371 27.709 ( 2.124 3.679 -1.029) 4.371 27.771 ( -2.362 -4.091 -3.474) 5.863 27.771 ( 2.362 4.091 -3.474) 5.863 27.927 ( -0.000 -0.000 -8.214) 8.214 27.970 ( -0.000 -0.000 1.290) 1.290 28.002 ( -1.173 -2.032 2.086) 3.140 28.002 ( 1.173 2.032 2.086) 3.140 28.002 ( -0.000 -0.000 -1.228) 1.228 28.077 ( -0.939 -1.627 -3.816) 4.254 28.077 ( 0.939 1.627 -3.816) 4.254 28.263 ( -0.606 -1.049 2.681) 2.942 28.263 ( 0.606 1.049 2.681) 2.942 28.297 ( -0.000 -0.000 4.148) 4.148 28.325 ( -1.032 -1.788 -2.166) 2.992 28.325 ( 1.032 1.788 -2.166) 2.992 28.425 ( -0.000 -0.000 -6.043) 6.043 30.023 ( -0.000 -0.000 16.953) 16.953 30.286 ( -2.596 -4.497 10.284) 11.521 30.286 ( 2.596 4.497 10.284) 11.521 30.440 ( 0.000 0.000 -16.016) 16.016 30.546 ( -2.294 -3.973 -10.146) 11.135 30.546 ( 2.294 3.973 -10.146) 11.135 =================== 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 3/25272 10.0 707.467 707.467 515.418 0.000 -0.000 -0.000 3/25272 20.0 49.241 49.241 50.502 0.000 -0.000 -0.000 3/25272 30.0 14.372 14.372 15.469 0.000 -0.000 -0.000 3/25272 40.0 7.348 7.348 8.016 0.000 -0.000 -0.000 3/25272 50.0 4.787 4.787 5.273 0.000 -0.000 -0.000 3/25272 60.0 3.536 3.536 3.931 0.000 -0.000 -0.000 3/25272 70.0 2.811 2.811 3.156 0.000 -0.000 -0.000 3/25272 80.0 2.342 2.342 2.658 0.000 -0.000 -0.000 3/25272 90.0 2.014 2.014 2.313 0.000 -0.000 -0.000 3/25272 100.0 1.773 1.773 2.061 0.000 -0.000 -0.000 3/25272 110.0 1.587 1.587 1.869 0.000 -0.000 -0.000 3/25272 120.0 1.439 1.439 1.719 0.000 -0.000 -0.000 3/25272 130.0 1.318 1.318 1.596 0.000 -0.000 -0.000 3/25272 140.0 1.218 1.218 1.495 0.000 -0.000 -0.000 3/25272 150.0 1.133 1.133 1.409 0.000 -0.000 -0.000 3/25272 160.0 1.060 1.060 1.335 0.000 -0.000 -0.000 3/25272 170.0 0.996 0.996 1.270 0.000 -0.000 -0.000 3/25272 180.0 0.940 0.940 1.213 0.000 -0.000 -0.000 3/25272 190.0 0.891 0.891 1.162 0.000 -0.000 -0.000 3/25272 200.0 0.846 0.846 1.115 0.000 -0.000 -0.000 3/25272 210.0 0.807 0.807 1.073 0.000 -0.000 -0.000 3/25272 220.0 0.771 0.771 1.034 0.000 -0.000 -0.000 3/25272 230.0 0.738 0.738 0.998 0.000 -0.000 -0.000 3/25272 240.0 0.708 0.708 0.965 0.000 -0.000 -0.000 3/25272 250.0 0.681 0.681 0.934 0.000 -0.000 -0.000 3/25272 260.0 0.656 0.656 0.905 0.000 -0.000 -0.000 3/25272 270.0 0.632 0.632 0.878 0.000 -0.000 -0.000 3/25272 280.0 0.611 0.611 0.853 0.000 -0.000 -0.000 3/25272 290.0 0.590 0.590 0.829 0.000 -0.000 -0.000 3/25272 300.0 0.572 0.572 0.807 0.000 -0.000 -0.000 3/25272 310.0 0.554 0.554 0.785 0.000 -0.000 -0.000 3/25272 320.0 0.538 0.538 0.765 0.000 -0.000 -0.000 3/25272 330.0 0.522 0.522 0.746 0.000 -0.000 -0.000 3/25272 340.0 0.507 0.507 0.728 0.000 -0.000 -0.000 3/25272 350.0 0.494 0.494 0.710 0.000 -0.000 -0.000 3/25272 360.0 0.481 0.481 0.694 0.000 -0.000 -0.000 3/25272 370.0 0.468 0.468 0.678 0.000 -0.000 -0.000 3/25272 380.0 0.457 0.457 0.663 0.000 -0.000 -0.000 3/25272 390.0 0.446 0.446 0.648 0.000 -0.000 -0.000 3/25272 400.0 0.435 0.435 0.634 0.000 -0.000 -0.000 3/25272 410.0 0.425 0.425 0.621 0.000 -0.000 -0.000 3/25272 420.0 0.415 0.415 0.608 0.000 -0.000 -0.000 3/25272 430.0 0.406 0.406 0.596 0.000 -0.000 -0.000 3/25272 440.0 0.397 0.397 0.584 0.000 -0.000 -0.000 3/25272 450.0 0.389 0.389 0.573 0.000 -0.000 -0.000 3/25272 460.0 0.381 0.381 0.562 0.000 -0.000 -0.000 3/25272 470.0 0.373 0.373 0.552 0.000 -0.000 -0.000 3/25272 480.0 0.366 0.366 0.542 0.000 -0.000 -0.000 3/25272 490.0 0.359 0.359 0.532 0.000 -0.000 -0.000 3/25272 500.0 0.352 0.352 0.522 0.000 -0.000 -0.000 3/25272 510.0 0.345 0.345 0.513 0.000 -0.000 -0.000 3/25272 520.0 0.339 0.339 0.505 0.000 -0.000 -0.000 3/25272 530.0 0.333 0.333 0.496 0.000 -0.000 -0.000 3/25272 540.0 0.327 0.327 0.488 0.000 -0.000 -0.000 3/25272 550.0 0.321 0.321 0.480 0.000 -0.000 -0.000 3/25272 560.0 0.316 0.316 0.472 0.000 -0.000 -0.000 3/25272 570.0 0.311 0.311 0.465 0.000 -0.000 -0.000 3/25272 580.0 0.305 0.305 0.457 0.000 -0.000 -0.000 3/25272 590.0 0.300 0.300 0.450 0.000 -0.000 -0.000 3/25272 600.0 0.296 0.296 0.443 0.000 -0.000 -0.000 3/25272 610.0 0.291 0.291 0.437 0.000 -0.000 -0.000 3/25272 620.0 0.287 0.287 0.430 0.000 -0.000 -0.000 3/25272 630.0 0.282 0.282 0.424 0.000 -0.000 -0.000 3/25272 640.0 0.278 0.278 0.418 0.000 -0.000 -0.000 3/25272 650.0 0.274 0.274 0.412 0.000 -0.000 -0.000 3/25272 660.0 0.270 0.270 0.406 0.000 -0.000 -0.000 3/25272 670.0 0.266 0.266 0.401 0.000 -0.000 -0.000 3/25272 680.0 0.262 0.262 0.395 0.000 -0.000 -0.000 3/25272 690.0 0.258 0.258 0.390 0.000 -0.000 -0.000 3/25272 700.0 0.255 0.255 0.385 0.000 -0.000 -0.000 3/25272 710.0 0.251 0.251 0.380 0.000 -0.000 -0.000 3/25272 720.0 0.248 0.248 0.375 0.000 -0.000 -0.000 3/25272 730.0 0.245 0.245 0.370 0.000 -0.000 -0.000 3/25272 740.0 0.242 0.242 0.365 0.000 -0.000 -0.000 3/25272 750.0 0.238 0.238 0.361 0.000 -0.000 -0.000 3/25272 760.0 0.235 0.235 0.356 0.000 -0.000 -0.000 3/25272 770.0 0.232 0.232 0.352 0.000 -0.000 -0.000 3/25272 780.0 0.230 0.230 0.348 0.000 -0.000 -0.000 3/25272 790.0 0.227 0.227 0.344 0.000 -0.000 -0.000 3/25272 800.0 0.224 0.224 0.340 0.000 -0.000 -0.000 3/25272 810.0 0.221 0.221 0.336 0.000 -0.000 -0.000 3/25272 820.0 0.219 0.219 0.332 0.000 -0.000 -0.000 3/25272 830.0 0.216 0.216 0.328 0.000 -0.000 -0.000 3/25272 840.0 0.214 0.214 0.324 0.000 -0.000 -0.000 3/25272 850.0 0.211 0.211 0.321 0.000 -0.000 -0.000 3/25272 860.0 0.209 0.209 0.317 0.000 -0.000 -0.000 3/25272 870.0 0.206 0.206 0.314 0.000 -0.000 -0.000 3/25272 880.0 0.204 0.204 0.310 0.000 -0.000 -0.000 3/25272 890.0 0.202 0.202 0.307 0.000 -0.000 -0.000 3/25272 900.0 0.200 0.200 0.304 0.000 -0.000 -0.000 3/25272 910.0 0.198 0.198 0.301 0.000 -0.000 -0.000 3/25272 920.0 0.196 0.196 0.298 0.000 -0.000 -0.000 3/25272 930.0 0.193 0.193 0.294 0.000 -0.000 -0.000 3/25272 940.0 0.191 0.191 0.291 0.000 -0.000 -0.000 3/25272 950.0 0.189 0.189 0.289 0.000 -0.000 -0.000 3/25272 960.0 0.188 0.188 0.286 0.000 -0.000 -0.000 3/25272 970.0 0.186 0.186 0.283 0.000 -0.000 -0.000 3/25272 980.0 0.184 0.184 0.280 0.000 -0.000 -0.000 3/25272 990.0 0.182 0.182 0.277 0.000 -0.000 -0.000 3/25272 1000.0 0.180 0.180 0.275 0.000 -0.000 -0.000 3/25272 Thermal conductivity related properties were written into "kappa-m663.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 02:19:44]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|