----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 21:25:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/mnm (136) Number of symmetry operations in supercell: 64 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.272084860000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.272084860000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.683040280000000 Atomic positions (fractional): *1 K 0.00000000000000 0.50000000000000 0.25000000000000 39.098 2 K 0.50000000000000 0.00000000000000 0.75000000000000 39.098 3 K 0.50000000000000 0.00000000000000 0.25000000000000 39.098 4 K 0.00000000000000 0.50000000000000 0.75000000000000 39.098 *5 Ni 0.50000000000000 0.50000000000000 0.50000000000000 58.693 6 Ni 0.00000000000000 0.00000000000000 0.00000000000000 58.693 *7 Ni 0.00000000000000 0.00000000000000 0.50000000000000 58.693 8 Ni 0.50000000000000 0.50000000000000 0.00000000000000 58.693 *9 P 0.24938752229223 0.75061247770777 0.50000000000000 30.974 10 P 0.75061247770777 0.24938752229223 0.50000000000000 30.974 11 P 0.25061247770777 0.25061247770777 0.00000000000000 30.974 12 P 0.74938752229223 0.74938752229223 0.00000000000000 30.974 *13 S 0.26306139979323 0.00340218472153 0.00000000000000 32.065 14 S 0.99659781527847 0.73693860020677 0.00000000000000 32.065 15 S 0.50340218472153 0.23693860020677 0.50000000000000 32.065 16 S 0.00340218472153 0.26306139979323 0.00000000000000 32.065 17 S 0.49659781527847 0.76306139979323 0.50000000000000 32.065 *18 S 0.86652177584976 0.13347822415024 0.64305747864612 32.065 19 S 0.73693860020677 0.99659781527847 0.00000000000000 32.065 20 S 0.36652177584976 0.36652177584976 0.14305747864613 32.065 21 S 0.23693860020677 0.50340218472153 0.50000000000000 32.065 22 S 0.86652177584976 0.13347822415024 0.35694252135387 32.065 23 S 0.76306139979323 0.49659781527847 0.50000000000000 32.065 24 S 0.36652177584976 0.36652177584976 0.85694252135388 32.065 25 S 0.63347822415024 0.63347822415024 0.85694252135388 32.065 26 S 0.63347822415024 0.63347822415024 0.14305747864613 32.065 27 S 0.13347822415024 0.86652177584976 0.35694252135387 32.065 28 S 0.13347822415024 0.86652177584976 0.64305747864612 32.065 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.272084860000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.272084860000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.683040280000000 Atomic positions (fractional): *1 K 0.00000000000000 0.50000000000000 0.25000000000000 39.098 > 1 2 K 0.50000000000000 0.00000000000000 0.75000000000000 39.098 > 2 3 K 0.50000000000000 0.00000000000000 0.25000000000000 39.098 > 3 4 K 0.00000000000000 0.50000000000000 0.75000000000000 39.098 > 4 *5 Ni 0.50000000000000 0.50000000000000 0.50000000000000 58.693 > 5 6 Ni 0.00000000000000 0.00000000000000 0.00000000000000 58.693 > 6 *7 Ni 0.00000000000000 0.00000000000000 0.50000000000000 58.693 > 7 8 Ni 0.50000000000000 0.50000000000000 0.00000000000000 58.693 > 8 *9 P 0.24938752229223 0.75061247770777 0.50000000000000 30.974 > 9 10 P 0.75061247770777 0.24938752229223 0.50000000000000 30.974 > 10 11 P 0.25061247770777 0.25061247770777 0.00000000000000 30.974 > 11 12 P 0.74938752229223 0.74938752229223 0.00000000000000 30.974 > 12 *13 S 0.26306139979323 0.00340218472153 0.00000000000000 32.065 > 13 14 S 0.99659781527847 0.73693860020677 0.00000000000000 32.065 > 14 15 S 0.50340218472153 0.23693860020677 0.50000000000000 32.065 > 15 16 S 0.00340218472153 0.26306139979323 0.00000000000000 32.065 > 16 17 S 0.49659781527847 0.76306139979323 0.50000000000000 32.065 > 17 *18 S 0.86652177584976 0.13347822415024 0.64305747864612 32.065 > 18 19 S 0.73693860020677 0.99659781527847 0.00000000000000 32.065 > 19 20 S 0.36652177584976 0.36652177584976 0.14305747864613 32.065 > 20 21 S 0.23693860020677 0.50340218472153 0.50000000000000 32.065 > 21 22 S 0.86652177584976 0.13347822415024 0.35694252135387 32.065 > 22 23 S 0.76306139979323 0.49659781527847 0.50000000000000 32.065 > 23 24 S 0.36652177584976 0.36652177584976 0.85694252135388 32.065 > 24 25 S 0.63347822415024 0.63347822415024 0.85694252135388 32.065 > 25 26 S 0.63347822415024 0.63347822415024 0.14305747864613 32.065 > 26 27 S 0.13347822415024 0.86652177584976 0.35694252135387 32.065 > 27 28 S 0.13347822415024 0.86652177584976 0.64305747864612 32.065 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 16.544169719999999 0.000000000000000 0.000000000000000 b 0.000000000000000 16.544169719999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.683040280000000 Atomic positions (fractional): *1 K 0.00000000000000 0.25000000000000 0.25000000000000 39.098 > 1 2 K 0.50000000000000 0.25000000000000 0.25000000000000 39.098 > 1 3 K 0.00000000000000 0.75000000000000 0.25000000000000 39.098 > 1 4 K 0.50000000000000 0.75000000000000 0.25000000000000 39.098 > 1 5 K 0.25000000000000 0.00000000000000 0.75000000000000 39.098 > 2 6 K 0.75000000000000 0.00000000000000 0.75000000000000 39.098 > 2 7 K 0.25000000000000 0.50000000000000 0.75000000000000 39.098 > 2 8 K 0.75000000000000 0.50000000000000 0.75000000000000 39.098 > 2 9 K 0.25000000000000 0.00000000000000 0.25000000000000 39.098 > 3 10 K 0.75000000000000 0.00000000000000 0.25000000000000 39.098 > 3 11 K 0.25000000000000 0.50000000000000 0.25000000000000 39.098 > 3 12 K 0.75000000000000 0.50000000000000 0.25000000000000 39.098 > 3 13 K 0.00000000000000 0.25000000000000 0.75000000000000 39.098 > 4 14 K 0.50000000000000 0.25000000000000 0.75000000000000 39.098 > 4 15 K 0.00000000000000 0.75000000000000 0.75000000000000 39.098 > 4 16 K 0.50000000000000 0.75000000000000 0.75000000000000 39.098 > 4 *17 Ni 0.25000000000000 0.25000000000000 0.50000000000000 58.693 > 5 18 Ni 0.75000000000000 0.25000000000000 0.50000000000000 58.693 > 5 19 Ni 0.25000000000000 0.75000000000000 0.50000000000000 58.693 > 5 20 Ni 0.75000000000000 0.75000000000000 0.50000000000000 58.693 > 5 21 Ni 0.00000000000000 0.00000000000000 0.00000000000000 58.693 > 6 22 Ni 0.50000000000000 0.00000000000000 0.00000000000000 58.693 > 6 23 Ni 0.00000000000000 0.50000000000000 0.00000000000000 58.693 > 6 24 Ni 0.50000000000000 0.50000000000000 0.00000000000000 58.693 > 6 *25 Ni 0.00000000000000 0.00000000000000 0.50000000000000 58.693 > 7 26 Ni 0.50000000000000 0.00000000000000 0.50000000000000 58.693 > 7 27 Ni 0.00000000000000 0.50000000000000 0.50000000000000 58.693 > 7 28 Ni 0.50000000000000 0.50000000000000 0.50000000000000 58.693 > 7 29 Ni 0.25000000000000 0.25000000000000 0.00000000000000 58.693 > 8 30 Ni 0.75000000000000 0.25000000000000 0.00000000000000 58.693 > 8 31 Ni 0.25000000000000 0.75000000000000 0.00000000000000 58.693 > 8 32 Ni 0.75000000000000 0.75000000000000 0.00000000000000 58.693 > 8 *33 P 0.12469376114611 0.37530623885388 0.50000000000000 30.974 > 9 34 P 0.62469376114611 0.37530623885388 0.50000000000000 30.974 > 9 35 P 0.12469376114611 0.87530623885389 0.50000000000000 30.974 > 9 36 P 0.62469376114611 0.87530623885389 0.50000000000000 30.974 > 9 37 P 0.37530623885388 0.12469376114611 0.50000000000000 30.974 > 10 38 P 0.87530623885389 0.12469376114611 0.50000000000000 30.974 > 10 39 P 0.37530623885388 0.62469376114611 0.50000000000000 30.974 > 10 40 P 0.87530623885389 0.62469376114611 0.50000000000000 30.974 > 10 41 P 0.12530623885389 0.12530623885389 0.00000000000000 30.974 > 11 42 P 0.62530623885389 0.12530623885389 0.00000000000000 30.974 > 11 43 P 0.12530623885389 0.62530623885389 0.00000000000000 30.974 > 11 44 P 0.62530623885389 0.62530623885389 0.00000000000000 30.974 > 11 45 P 0.37469376114612 0.37469376114612 0.00000000000000 30.974 > 12 46 P 0.87469376114611 0.37469376114612 0.00000000000000 30.974 > 12 47 P 0.37469376114612 0.87469376114611 0.00000000000000 30.974 > 12 48 P 0.87469376114611 0.87469376114611 0.00000000000000 30.974 > 12 *49 S 0.13153069989662 0.00170109236077 0.00000000000000 32.065 > 13 50 S 0.63153069989662 0.00170109236077 0.00000000000000 32.065 > 13 51 S 0.13153069989662 0.50170109236077 0.00000000000000 32.065 > 13 52 S 0.63153069989662 0.50170109236077 0.00000000000000 32.065 > 13 53 S 0.49829890763923 0.36846930010338 0.00000000000000 32.065 > 14 54 S 0.99829890763923 0.36846930010338 0.00000000000000 32.065 > 14 55 S 0.49829890763923 0.86846930010338 0.00000000000000 32.065 > 14 56 S 0.99829890763923 0.86846930010338 0.00000000000000 32.065 > 14 57 S 0.25170109236077 0.11846930010338 0.50000000000000 32.065 > 15 58 S 0.75170109236077 0.11846930010338 0.50000000000000 32.065 > 15 59 S 0.25170109236077 0.61846930010338 0.50000000000000 32.065 > 15 60 S 0.75170109236077 0.61846930010338 0.50000000000000 32.065 > 15 61 S 0.00170109236077 0.13153069989662 0.00000000000000 32.065 > 16 62 S 0.50170109236077 0.13153069989662 0.00000000000000 32.065 > 16 63 S 0.00170109236077 0.63153069989662 0.00000000000000 32.065 > 16 64 S 0.50170109236077 0.63153069989662 0.00000000000000 32.065 > 16 65 S 0.24829890763923 0.38153069989662 0.50000000000000 32.065 > 17 66 S 0.74829890763923 0.38153069989662 0.50000000000000 32.065 > 17 67 S 0.24829890763923 0.88153069989662 0.50000000000000 32.065 > 17 68 S 0.74829890763923 0.88153069989662 0.50000000000000 32.065 > 17 *69 S 0.43326088792488 0.06673911207512 0.64305747864612 32.065 > 18 70 S 0.93326088792488 0.06673911207512 0.64305747864612 32.065 > 18 71 S 0.43326088792488 0.56673911207512 0.64305747864612 32.065 > 18 72 S 0.93326088792488 0.56673911207512 0.64305747864612 32.065 > 18 73 S 0.36846930010338 0.49829890763923 0.00000000000000 32.065 > 19 74 S 0.86846930010338 0.49829890763923 0.00000000000000 32.065 > 19 75 S 0.36846930010338 0.99829890763923 0.00000000000000 32.065 > 19 76 S 0.86846930010338 0.99829890763923 0.00000000000000 32.065 > 19 77 S 0.18326088792488 0.18326088792488 0.14305747864613 32.065 > 20 78 S 0.68326088792488 0.18326088792488 0.14305747864613 32.065 > 20 79 S 0.18326088792488 0.68326088792488 0.14305747864613 32.065 > 20 80 S 0.68326088792488 0.68326088792488 0.14305747864613 32.065 > 20 81 S 0.11846930010338 0.25170109236077 0.50000000000000 32.065 > 21 82 S 0.61846930010338 0.25170109236077 0.50000000000000 32.065 > 21 83 S 0.11846930010338 0.75170109236077 0.50000000000000 32.065 > 21 84 S 0.61846930010338 0.75170109236077 0.50000000000000 32.065 > 21 85 S 0.43326088792488 0.06673911207512 0.35694252135387 32.065 > 22 86 S 0.93326088792488 0.06673911207512 0.35694252135387 32.065 > 22 87 S 0.43326088792488 0.56673911207512 0.35694252135387 32.065 > 22 88 S 0.93326088792488 0.56673911207512 0.35694252135387 32.065 > 22 89 S 0.38153069989662 0.24829890763923 0.50000000000000 32.065 > 23 90 S 0.88153069989662 0.24829890763923 0.50000000000000 32.065 > 23 91 S 0.38153069989662 0.74829890763923 0.50000000000000 32.065 > 23 92 S 0.88153069989662 0.74829890763923 0.50000000000000 32.065 > 23 93 S 0.18326088792488 0.18326088792488 0.85694252135388 32.065 > 24 94 S 0.68326088792488 0.18326088792488 0.85694252135388 32.065 > 24 95 S 0.18326088792488 0.68326088792488 0.85694252135388 32.065 > 24 96 S 0.68326088792488 0.68326088792488 0.85694252135388 32.065 > 24 97 S 0.31673911207512 0.31673911207512 0.85694252135388 32.065 > 25 98 S 0.81673911207512 0.31673911207512 0.85694252135388 32.065 > 25 99 S 0.31673911207512 0.81673911207512 0.85694252135388 32.065 > 25 100 S 0.81673911207512 0.81673911207512 0.85694252135388 32.065 > 25 101 S 0.31673911207512 0.31673911207512 0.14305747864613 32.065 > 26 102 S 0.81673911207512 0.31673911207512 0.14305747864613 32.065 > 26 103 S 0.31673911207512 0.81673911207512 0.14305747864613 32.065 > 26 104 S 0.81673911207512 0.81673911207512 0.14305747864613 32.065 > 26 105 S 0.06673911207512 0.43326088792488 0.35694252135387 32.065 > 27 106 S 0.56673911207512 0.43326088792488 0.35694252135387 32.065 > 27 107 S 0.06673911207512 0.93326088792488 0.35694252135387 32.065 > 27 108 S 0.56673911207512 0.93326088792488 0.35694252135387 32.065 > 27 109 S 0.06673911207512 0.43326088792488 0.64305747864612 32.065 > 28 110 S 0.56673911207512 0.43326088792488 0.64305747864612 32.065 > 28 111 S 0.06673911207512 0.93326088792488 0.64305747864612 32.065 > 28 112 S 0.56673911207512 0.93326088792488 0.64305747864612 32.065 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.2789345 0.0000000 0.0000000 0.0000000 5.2789345 0.0000000 0.0000000 0.0000000 3.4783846 -------------------------- Born effective charges -------------------------- 1 K 1.2305324 -0.1295196 0.0000000 0.1295196 1.2305324 0.0000000 0.0000000 0.0000000 1.3518686 2 K 1.2305324 0.1295196 0.0000000 -0.1295196 1.2305324 0.0000000 0.0000000 0.0000000 1.3518686 3 K 1.2305324 0.1295196 0.0000000 -0.1295196 1.2305324 0.0000000 0.0000000 0.0000000 1.3518686 4 K 1.2305324 -0.1295196 0.0000000 0.1295196 1.2305324 0.0000000 0.0000000 0.0000000 1.3518686 5 Ni -0.1964258 0.0303094 0.0000000 0.0303094 -0.1964258 0.0000000 0.0000000 0.0000000 -0.2654480 6 Ni -0.1964258 -0.0303094 0.0000000 -0.0303094 -0.1964258 0.0000000 0.0000000 0.0000000 -0.2654480 7 Ni -0.3958858 0.0366690 0.0000000 0.0366690 -0.3958858 0.0000000 0.0000000 0.0000000 -0.1770291 8 Ni -0.3958858 -0.0366690 0.0000000 -0.0366690 -0.3958858 0.0000000 0.0000000 0.0000000 -0.1770291 9 P 3.1876050 -2.1169339 0.0000000 -2.1169339 3.1876050 0.0000000 0.0000000 0.0000000 1.0270297 10 P 3.1876050 -2.1169339 0.0000000 -2.1169339 3.1876050 0.0000000 0.0000000 0.0000000 1.0270297 11 P 3.1876050 2.1169339 0.0000000 2.1169339 3.1876050 0.0000000 0.0000000 0.0000000 1.0270297 12 P 3.1876050 2.1169339 0.0000000 2.1169339 3.1876050 0.0000000 0.0000000 0.0000000 1.0270297 13 S -1.2008069 -0.3956614 0.0000000 -0.3926241 -1.1151541 0.0000000 0.0000000 0.0000000 -0.4514653 14 S -1.1151541 -0.3926241 0.0000000 -0.3956614 -1.2008069 0.0000000 0.0000000 0.0000000 -0.4514653 15 S -1.1151541 0.3926241 0.0000000 0.3956614 -1.2008069 0.0000000 0.0000000 0.0000000 -0.4514653 16 S -1.1151541 -0.3926241 0.0000000 -0.3956614 -1.2008069 0.0000000 0.0000000 0.0000000 -0.4514653 17 S -1.1151541 0.3926241 0.0000000 0.3956614 -1.2008069 0.0000000 0.0000000 0.0000000 -0.4514653 18 S -0.9030103 0.5058905 -0.0744748 0.5058905 -0.9030103 0.0744748 -0.1028581 0.1028581 -0.6273645 19 S -1.2008069 -0.3956614 0.0000000 -0.3926241 -1.1151541 0.0000000 0.0000000 0.0000000 -0.4514653 20 S -0.9030103 -0.5058905 -0.0744748 -0.5058905 -0.9030103 -0.0744748 -0.1028581 -0.1028581 -0.6273645 21 S -1.2008069 0.3956614 0.0000000 0.3926241 -1.1151541 0.0000000 0.0000000 0.0000000 -0.4514653 22 S -0.9030103 0.5058905 0.0744748 0.5058905 -0.9030103 -0.0744748 0.1028581 -0.1028581 -0.6273645 23 S -1.2008069 0.3956614 0.0000000 0.3926241 -1.1151541 0.0000000 0.0000000 0.0000000 -0.4514653 24 S -0.9030103 -0.5058905 0.0744748 -0.5058905 -0.9030103 0.0744748 0.1028581 0.1028581 -0.6273645 25 S -0.9030103 -0.5058905 -0.0744748 -0.5058905 -0.9030103 -0.0744748 -0.1028581 -0.1028581 -0.6273645 26 S -0.9030103 -0.5058905 0.0744748 -0.5058905 -0.9030103 0.0744748 0.1028581 0.1028581 -0.6273645 27 S -0.9030103 0.5058905 -0.0744748 0.5058905 -0.9030103 0.0744748 -0.1028581 0.1028581 -0.6273645 28 S -0.9030103 0.5058905 0.0744748 0.5058905 -0.9030103 -0.0744748 0.1028581 -0.1028581 -0.6273645 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1005 Number of blocks in projector: 1005 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 294 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 278 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 260 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 173 Use standard eigh solver. Tree of FC basis block matrices: - (1005, 983), data: False |-- (173, 167), data: True |-- (260, 258), data: True |-- (278, 271), data: True |-- (294, 287), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 240 - Time: 1.034 Solver_block: 200 / 240 - Time: 1.043 Solver_block: 240 / 240 - Time: 0.486 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.581 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1005 Number of blocks in projector: 1005 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 294 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 278 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 260 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 173 Use standard eigh solver. Tree of FC basis block matrices: - (1005, 983), data: False |-- (173, 167), data: True |-- (260, 258), data: True |-- (278, 271), data: True |-- (294, 287), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) 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 21:26:02]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 21:26:02]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/mnm (136) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.272084860000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.272084860000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.683040280000000 Atomic positions (fractional): 1 K 0.00000000000000 0.50000000000000 0.25000000000000 39.098 2 K 0.50000000000000 0.00000000000000 0.75000000000000 39.098 3 K 0.50000000000000 0.00000000000000 0.25000000000000 39.098 4 K 0.00000000000000 0.50000000000000 0.75000000000000 39.098 5 Ni 0.50000000000000 0.50000000000000 0.50000000000000 58.693 6 Ni 0.00000000000000 0.00000000000000 0.00000000000000 58.693 7 Ni 0.00000000000000 0.00000000000000 0.50000000000000 58.693 8 Ni 0.50000000000000 0.50000000000000 0.00000000000000 58.693 9 P 0.24938752229223 0.75061247770777 0.50000000000000 30.974 10 P 0.75061247770777 0.24938752229223 0.50000000000000 30.974 11 P 0.25061247770777 0.25061247770777 0.00000000000000 30.974 12 P 0.74938752229223 0.74938752229223 0.00000000000000 30.974 13 S 0.26306139979323 0.00340218472153 0.00000000000000 32.065 14 S 0.99659781527847 0.73693860020677 0.00000000000000 32.065 15 S 0.50340218472153 0.23693860020677 0.50000000000000 32.065 16 S 0.00340218472153 0.26306139979323 0.00000000000000 32.065 17 S 0.49659781527847 0.76306139979323 0.50000000000000 32.065 18 S 0.86652177584976 0.13347822415024 0.64305747864612 32.065 19 S 0.73693860020677 0.99659781527847 0.00000000000000 32.065 20 S 0.36652177584976 0.36652177584976 0.14305747864613 32.065 21 S 0.23693860020677 0.50340218472153 0.50000000000000 32.065 22 S 0.86652177584976 0.13347822415024 0.35694252135387 32.065 23 S 0.76306139979323 0.49659781527847 0.50000000000000 32.065 24 S 0.36652177584976 0.36652177584976 0.85694252135388 32.065 25 S 0.63347822415024 0.63347822415024 0.85694252135388 32.065 26 S 0.63347822415024 0.63347822415024 0.14305747864613 32.065 27 S 0.13347822415024 0.86652177584976 0.35694252135387 32.065 28 S 0.13347822415024 0.86652177584976 0.64305747864612 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.544169719999999 0.000000000000000 0.000000000000000 b 0.000000000000000 16.544169719999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.683040280000000 Atomic positions (fractional): 1 K 0.00000000000000 0.25000000000000 0.25000000000000 39.098 > 1 2 K 0.50000000000000 0.25000000000000 0.25000000000000 39.098 > 1 3 K 0.00000000000000 0.75000000000000 0.25000000000000 39.098 > 1 4 K 0.50000000000000 0.75000000000000 0.25000000000000 39.098 > 1 5 K 0.25000000000000 0.00000000000000 0.75000000000000 39.098 > 5 6 K 0.75000000000000 0.00000000000000 0.75000000000000 39.098 > 5 7 K 0.25000000000000 0.50000000000000 0.75000000000000 39.098 > 5 8 K 0.75000000000000 0.50000000000000 0.75000000000000 39.098 > 5 9 K 0.25000000000000 0.00000000000000 0.25000000000000 39.098 > 9 10 K 0.75000000000000 0.00000000000000 0.25000000000000 39.098 > 9 11 K 0.25000000000000 0.50000000000000 0.25000000000000 39.098 > 9 12 K 0.75000000000000 0.50000000000000 0.25000000000000 39.098 > 9 13 K 0.00000000000000 0.25000000000000 0.75000000000000 39.098 > 13 14 K 0.50000000000000 0.25000000000000 0.75000000000000 39.098 > 13 15 K 0.00000000000000 0.75000000000000 0.75000000000000 39.098 > 13 16 K 0.50000000000000 0.75000000000000 0.75000000000000 39.098 > 13 17 Ni 0.25000000000000 0.25000000000000 0.50000000000000 58.693 > 17 18 Ni 0.75000000000000 0.25000000000000 0.50000000000000 58.693 > 17 19 Ni 0.25000000000000 0.75000000000000 0.50000000000000 58.693 > 17 20 Ni 0.75000000000000 0.75000000000000 0.50000000000000 58.693 > 17 21 Ni 0.00000000000000 0.00000000000000 0.00000000000000 58.693 > 21 22 Ni 0.50000000000000 0.00000000000000 0.00000000000000 58.693 > 21 23 Ni 0.00000000000000 0.50000000000000 0.00000000000000 58.693 > 21 24 Ni 0.50000000000000 0.50000000000000 0.00000000000000 58.693 > 21 25 Ni 0.00000000000000 0.00000000000000 0.50000000000000 58.693 > 25 26 Ni 0.50000000000000 0.00000000000000 0.50000000000000 58.693 > 25 27 Ni 0.00000000000000 0.50000000000000 0.50000000000000 58.693 > 25 28 Ni 0.50000000000000 0.50000000000000 0.50000000000000 58.693 > 25 29 Ni 0.25000000000000 0.25000000000000 0.00000000000000 58.693 > 29 30 Ni 0.75000000000000 0.25000000000000 0.00000000000000 58.693 > 29 31 Ni 0.25000000000000 0.75000000000000 0.00000000000000 58.693 > 29 32 Ni 0.75000000000000 0.75000000000000 0.00000000000000 58.693 > 29 33 P 0.12469376114611 0.37530623885388 0.50000000000000 30.974 > 33 34 P 0.62469376114611 0.37530623885388 0.50000000000000 30.974 > 33 35 P 0.12469376114611 0.87530623885389 0.50000000000000 30.974 > 33 36 P 0.62469376114611 0.87530623885389 0.50000000000000 30.974 > 33 37 P 0.37530623885388 0.12469376114611 0.50000000000000 30.974 > 37 38 P 0.87530623885389 0.12469376114611 0.50000000000000 30.974 > 37 39 P 0.37530623885388 0.62469376114611 0.50000000000000 30.974 > 37 40 P 0.87530623885389 0.62469376114611 0.50000000000000 30.974 > 37 41 P 0.12530623885389 0.12530623885389 0.00000000000000 30.974 > 41 42 P 0.62530623885389 0.12530623885389 0.00000000000000 30.974 > 41 43 P 0.12530623885389 0.62530623885389 0.00000000000000 30.974 > 41 44 P 0.62530623885389 0.62530623885389 0.00000000000000 30.974 > 41 45 P 0.37469376114612 0.37469376114612 0.00000000000000 30.974 > 45 46 P 0.87469376114611 0.37469376114612 0.00000000000000 30.974 > 45 47 P 0.37469376114612 0.87469376114611 0.00000000000000 30.974 > 45 48 P 0.87469376114611 0.87469376114611 0.00000000000000 30.974 > 45 49 S 0.13153069989662 0.00170109236077 0.00000000000000 32.065 > 49 50 S 0.63153069989662 0.00170109236077 0.00000000000000 32.065 > 49 51 S 0.13153069989662 0.50170109236077 0.00000000000000 32.065 > 49 52 S 0.63153069989662 0.50170109236077 0.00000000000000 32.065 > 49 53 S 0.49829890763923 0.36846930010338 0.00000000000000 32.065 > 53 54 S 0.99829890763923 0.36846930010338 0.00000000000000 32.065 > 53 55 S 0.49829890763923 0.86846930010338 0.00000000000000 32.065 > 53 56 S 0.99829890763923 0.86846930010338 0.00000000000000 32.065 > 53 57 S 0.25170109236077 0.11846930010338 0.50000000000000 32.065 > 57 58 S 0.75170109236077 0.11846930010338 0.50000000000000 32.065 > 57 59 S 0.25170109236077 0.61846930010338 0.50000000000000 32.065 > 57 60 S 0.75170109236077 0.61846930010338 0.50000000000000 32.065 > 57 61 S 0.00170109236077 0.13153069989662 0.00000000000000 32.065 > 61 62 S 0.50170109236077 0.13153069989662 0.00000000000000 32.065 > 61 63 S 0.00170109236077 0.63153069989662 0.00000000000000 32.065 > 61 64 S 0.50170109236077 0.63153069989662 0.00000000000000 32.065 > 61 65 S 0.24829890763923 0.38153069989662 0.50000000000000 32.065 > 65 66 S 0.74829890763923 0.38153069989662 0.50000000000000 32.065 > 65 67 S 0.24829890763923 0.88153069989662 0.50000000000000 32.065 > 65 68 S 0.74829890763923 0.88153069989662 0.50000000000000 32.065 > 65 69 S 0.43326088792488 0.06673911207512 0.64305747864612 32.065 > 69 70 S 0.93326088792488 0.06673911207512 0.64305747864612 32.065 > 69 71 S 0.43326088792488 0.56673911207512 0.64305747864612 32.065 > 69 72 S 0.93326088792488 0.56673911207512 0.64305747864612 32.065 > 69 73 S 0.36846930010338 0.49829890763923 0.00000000000000 32.065 > 73 74 S 0.86846930010338 0.49829890763923 0.00000000000000 32.065 > 73 75 S 0.36846930010338 0.99829890763923 0.00000000000000 32.065 > 73 76 S 0.86846930010338 0.99829890763923 0.00000000000000 32.065 > 73 77 S 0.18326088792488 0.18326088792488 0.14305747864613 32.065 > 77 78 S 0.68326088792488 0.18326088792488 0.14305747864613 32.065 > 77 79 S 0.18326088792488 0.68326088792488 0.14305747864613 32.065 > 77 80 S 0.68326088792488 0.68326088792488 0.14305747864613 32.065 > 77 81 S 0.11846930010338 0.25170109236077 0.50000000000000 32.065 > 81 82 S 0.61846930010338 0.25170109236077 0.50000000000000 32.065 > 81 83 S 0.11846930010338 0.75170109236077 0.50000000000000 32.065 > 81 84 S 0.61846930010338 0.75170109236077 0.50000000000000 32.065 > 81 85 S 0.43326088792488 0.06673911207512 0.35694252135387 32.065 > 85 86 S 0.93326088792488 0.06673911207512 0.35694252135387 32.065 > 85 87 S 0.43326088792488 0.56673911207512 0.35694252135387 32.065 > 85 88 S 0.93326088792488 0.56673911207512 0.35694252135387 32.065 > 85 89 S 0.38153069989662 0.24829890763923 0.50000000000000 32.065 > 89 90 S 0.88153069989662 0.24829890763923 0.50000000000000 32.065 > 89 91 S 0.38153069989662 0.74829890763923 0.50000000000000 32.065 > 89 92 S 0.88153069989662 0.74829890763923 0.50000000000000 32.065 > 89 93 S 0.18326088792488 0.18326088792488 0.85694252135388 32.065 > 93 94 S 0.68326088792488 0.18326088792488 0.85694252135388 32.065 > 93 95 S 0.18326088792488 0.68326088792488 0.85694252135388 32.065 > 93 96 S 0.68326088792488 0.68326088792488 0.85694252135388 32.065 > 93 97 S 0.31673911207512 0.31673911207512 0.85694252135388 32.065 > 97 98 S 0.81673911207512 0.31673911207512 0.85694252135388 32.065 > 97 99 S 0.31673911207512 0.81673911207512 0.85694252135388 32.065 > 97 100 S 0.81673911207512 0.81673911207512 0.85694252135388 32.065 > 97 101 S 0.31673911207512 0.31673911207512 0.14305747864613 32.065 > 101 102 S 0.81673911207512 0.31673911207512 0.14305747864613 32.065 > 101 103 S 0.31673911207512 0.81673911207512 0.14305747864613 32.065 > 101 104 S 0.81673911207512 0.81673911207512 0.14305747864613 32.065 > 101 105 S 0.06673911207512 0.43326088792488 0.35694252135387 32.065 > 105 106 S 0.56673911207512 0.43326088792488 0.35694252135387 32.065 > 105 107 S 0.06673911207512 0.93326088792488 0.35694252135387 32.065 > 105 108 S 0.56673911207512 0.93326088792488 0.35694252135387 32.065 > 105 109 S 0.06673911207512 0.43326088792488 0.64305747864612 32.065 > 109 110 S 0.56673911207512 0.43326088792488 0.64305747864612 32.065 > 109 111 S 0.06673911207512 0.93326088792488 0.64305747864612 32.065 > 109 112 S 0.56673911207512 0.93326088792488 0.64305747864612 32.065 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.2789345 0.0000000 0.0000000 0.0000000 5.2789345 0.0000000 0.0000000 0.0000000 3.4783846 -------------------------- Born effective charges -------------------------- 1 K 1.2305324 -0.1295196 0.0000000 0.1295196 1.2305324 0.0000000 0.0000000 0.0000000 1.3518686 2 K 1.2305324 0.1295196 0.0000000 -0.1295196 1.2305324 0.0000000 0.0000000 0.0000000 1.3518686 3 K 1.2305324 0.1295196 0.0000000 -0.1295196 1.2305324 0.0000000 0.0000000 0.0000000 1.3518686 4 K 1.2305324 -0.1295196 0.0000000 0.1295196 1.2305324 0.0000000 0.0000000 0.0000000 1.3518686 5 Ni -0.1964258 0.0303094 0.0000000 0.0303094 -0.1964258 0.0000000 0.0000000 0.0000000 -0.2654480 6 Ni -0.1964258 -0.0303094 0.0000000 -0.0303094 -0.1964258 0.0000000 0.0000000 0.0000000 -0.2654480 7 Ni -0.3958858 0.0366690 0.0000000 0.0366690 -0.3958858 0.0000000 0.0000000 0.0000000 -0.1770291 8 Ni -0.3958858 -0.0366690 0.0000000 -0.0366690 -0.3958858 0.0000000 0.0000000 0.0000000 -0.1770291 9 P 3.1876050 -2.1169339 0.0000000 -2.1169339 3.1876050 0.0000000 0.0000000 0.0000000 1.0270297 10 P 3.1876050 -2.1169339 0.0000000 -2.1169339 3.1876050 0.0000000 0.0000000 0.0000000 1.0270297 11 P 3.1876050 2.1169339 0.0000000 2.1169339 3.1876050 0.0000000 0.0000000 0.0000000 1.0270297 12 P 3.1876050 2.1169339 0.0000000 2.1169339 3.1876050 0.0000000 0.0000000 0.0000000 1.0270297 13 S -1.2008069 -0.3956614 0.0000000 -0.3926241 -1.1151541 0.0000000 0.0000000 0.0000000 -0.4514653 14 S -1.1151541 -0.3926241 0.0000000 -0.3956614 -1.2008069 0.0000000 0.0000000 0.0000000 -0.4514653 15 S -1.1151541 0.3926241 0.0000000 0.3956614 -1.2008069 0.0000000 0.0000000 0.0000000 -0.4514653 16 S -1.1151541 -0.3926241 0.0000000 -0.3956614 -1.2008069 0.0000000 0.0000000 0.0000000 -0.4514653 17 S -1.1151541 0.3926241 0.0000000 0.3956614 -1.2008069 0.0000000 0.0000000 0.0000000 -0.4514653 18 S -0.9030103 0.5058905 -0.0744748 0.5058905 -0.9030103 0.0744748 -0.1028581 0.1028581 -0.6273645 19 S -1.2008069 -0.3956614 0.0000000 -0.3926241 -1.1151541 0.0000000 0.0000000 0.0000000 -0.4514653 20 S -0.9030103 -0.5058905 -0.0744748 -0.5058905 -0.9030103 -0.0744748 -0.1028581 -0.1028581 -0.6273645 21 S -1.2008069 0.3956614 0.0000000 0.3926241 -1.1151541 0.0000000 0.0000000 0.0000000 -0.4514653 22 S -0.9030103 0.5058905 0.0744748 0.5058905 -0.9030103 -0.0744748 0.1028581 -0.1028581 -0.6273645 23 S -1.2008069 0.3956614 0.0000000 0.3926241 -1.1151541 0.0000000 0.0000000 0.0000000 -0.4514653 24 S -0.9030103 -0.5058905 0.0744748 -0.5058905 -0.9030103 0.0744748 0.1028581 0.1028581 -0.6273645 25 S -0.9030103 -0.5058905 -0.0744748 -0.5058905 -0.9030103 -0.0744748 -0.1028581 -0.1028581 -0.6273645 26 S -0.9030103 -0.5058905 0.0744748 -0.5058905 -0.9030103 0.0744748 0.1028581 0.1028581 -0.6273645 27 S -0.9030103 0.5058905 -0.0744748 0.5058905 -0.9030103 0.0744748 -0.1028581 0.1028581 -0.6273645 28 S -0.9030103 0.5058905 0.0744748 0.5058905 -0.9030103 -0.0744748 0.1028581 -0.1028581 -0.6273645 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 69, 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: -0.00000002 (xxx) -0.00000002 (xxx) -0.00000002 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xy) -0.00000000 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 21:26:19]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 21:26:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/mnm (136) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.272084860000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.272084860000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.683040280000000 Atomic positions (fractional): 1 K 0.00000000000000 0.50000000000000 0.25000000000000 39.098 2 K 0.50000000000000 0.00000000000000 0.75000000000000 39.098 3 K 0.50000000000000 0.00000000000000 0.25000000000000 39.098 4 K 0.00000000000000 0.50000000000000 0.75000000000000 39.098 5 Ni 0.50000000000000 0.50000000000000 0.50000000000000 58.693 6 Ni 0.00000000000000 0.00000000000000 0.00000000000000 58.693 7 Ni 0.00000000000000 0.00000000000000 0.50000000000000 58.693 8 Ni 0.50000000000000 0.50000000000000 0.00000000000000 58.693 9 P 0.24938752229223 0.75061247770777 0.50000000000000 30.974 10 P 0.75061247770777 0.24938752229223 0.50000000000000 30.974 11 P 0.25061247770777 0.25061247770777 0.00000000000000 30.974 12 P 0.74938752229223 0.74938752229223 0.00000000000000 30.974 13 S 0.26306139979323 0.00340218472153 0.00000000000000 32.065 14 S 0.99659781527847 0.73693860020677 0.00000000000000 32.065 15 S 0.50340218472153 0.23693860020677 0.50000000000000 32.065 16 S 0.00340218472153 0.26306139979323 0.00000000000000 32.065 17 S 0.49659781527847 0.76306139979323 0.50000000000000 32.065 18 S 0.86652177584976 0.13347822415024 0.64305747864612 32.065 19 S 0.73693860020677 0.99659781527847 0.00000000000000 32.065 20 S 0.36652177584976 0.36652177584976 0.14305747864613 32.065 21 S 0.23693860020677 0.50340218472153 0.50000000000000 32.065 22 S 0.86652177584976 0.13347822415024 0.35694252135387 32.065 23 S 0.76306139979323 0.49659781527847 0.50000000000000 32.065 24 S 0.36652177584976 0.36652177584976 0.85694252135388 32.065 25 S 0.63347822415024 0.63347822415024 0.85694252135388 32.065 26 S 0.63347822415024 0.63347822415024 0.14305747864613 32.065 27 S 0.13347822415024 0.86652177584976 0.35694252135387 32.065 28 S 0.13347822415024 0.86652177584976 0.64305747864612 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.544169719999999 0.000000000000000 0.000000000000000 b 0.000000000000000 16.544169719999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.683040280000000 Atomic positions (fractional): 1 K 0.00000000000000 0.25000000000000 0.25000000000000 39.098 > 1 2 K 0.50000000000000 0.25000000000000 0.25000000000000 39.098 > 1 3 K 0.00000000000000 0.75000000000000 0.25000000000000 39.098 > 1 4 K 0.50000000000000 0.75000000000000 0.25000000000000 39.098 > 1 5 K 0.25000000000000 0.00000000000000 0.75000000000000 39.098 > 5 6 K 0.75000000000000 0.00000000000000 0.75000000000000 39.098 > 5 7 K 0.25000000000000 0.50000000000000 0.75000000000000 39.098 > 5 8 K 0.75000000000000 0.50000000000000 0.75000000000000 39.098 > 5 9 K 0.25000000000000 0.00000000000000 0.25000000000000 39.098 > 9 10 K 0.75000000000000 0.00000000000000 0.25000000000000 39.098 > 9 11 K 0.25000000000000 0.50000000000000 0.25000000000000 39.098 > 9 12 K 0.75000000000000 0.50000000000000 0.25000000000000 39.098 > 9 13 K 0.00000000000000 0.25000000000000 0.75000000000000 39.098 > 13 14 K 0.50000000000000 0.25000000000000 0.75000000000000 39.098 > 13 15 K 0.00000000000000 0.75000000000000 0.75000000000000 39.098 > 13 16 K 0.50000000000000 0.75000000000000 0.75000000000000 39.098 > 13 17 Ni 0.25000000000000 0.25000000000000 0.50000000000000 58.693 > 17 18 Ni 0.75000000000000 0.25000000000000 0.50000000000000 58.693 > 17 19 Ni 0.25000000000000 0.75000000000000 0.50000000000000 58.693 > 17 20 Ni 0.75000000000000 0.75000000000000 0.50000000000000 58.693 > 17 21 Ni 0.00000000000000 0.00000000000000 0.00000000000000 58.693 > 21 22 Ni 0.50000000000000 0.00000000000000 0.00000000000000 58.693 > 21 23 Ni 0.00000000000000 0.50000000000000 0.00000000000000 58.693 > 21 24 Ni 0.50000000000000 0.50000000000000 0.00000000000000 58.693 > 21 25 Ni 0.00000000000000 0.00000000000000 0.50000000000000 58.693 > 25 26 Ni 0.50000000000000 0.00000000000000 0.50000000000000 58.693 > 25 27 Ni 0.00000000000000 0.50000000000000 0.50000000000000 58.693 > 25 28 Ni 0.50000000000000 0.50000000000000 0.50000000000000 58.693 > 25 29 Ni 0.25000000000000 0.25000000000000 0.00000000000000 58.693 > 29 30 Ni 0.75000000000000 0.25000000000000 0.00000000000000 58.693 > 29 31 Ni 0.25000000000000 0.75000000000000 0.00000000000000 58.693 > 29 32 Ni 0.75000000000000 0.75000000000000 0.00000000000000 58.693 > 29 33 P 0.12469376114611 0.37530623885388 0.50000000000000 30.974 > 33 34 P 0.62469376114611 0.37530623885388 0.50000000000000 30.974 > 33 35 P 0.12469376114611 0.87530623885389 0.50000000000000 30.974 > 33 36 P 0.62469376114611 0.87530623885389 0.50000000000000 30.974 > 33 37 P 0.37530623885388 0.12469376114611 0.50000000000000 30.974 > 37 38 P 0.87530623885389 0.12469376114611 0.50000000000000 30.974 > 37 39 P 0.37530623885388 0.62469376114611 0.50000000000000 30.974 > 37 40 P 0.87530623885389 0.62469376114611 0.50000000000000 30.974 > 37 41 P 0.12530623885389 0.12530623885389 0.00000000000000 30.974 > 41 42 P 0.62530623885389 0.12530623885389 0.00000000000000 30.974 > 41 43 P 0.12530623885389 0.62530623885389 0.00000000000000 30.974 > 41 44 P 0.62530623885389 0.62530623885389 0.00000000000000 30.974 > 41 45 P 0.37469376114612 0.37469376114612 0.00000000000000 30.974 > 45 46 P 0.87469376114611 0.37469376114612 0.00000000000000 30.974 > 45 47 P 0.37469376114612 0.87469376114611 0.00000000000000 30.974 > 45 48 P 0.87469376114611 0.87469376114611 0.00000000000000 30.974 > 45 49 S 0.13153069989662 0.00170109236077 0.00000000000000 32.065 > 49 50 S 0.63153069989662 0.00170109236077 0.00000000000000 32.065 > 49 51 S 0.13153069989662 0.50170109236077 0.00000000000000 32.065 > 49 52 S 0.63153069989662 0.50170109236077 0.00000000000000 32.065 > 49 53 S 0.49829890763923 0.36846930010338 0.00000000000000 32.065 > 53 54 S 0.99829890763923 0.36846930010338 0.00000000000000 32.065 > 53 55 S 0.49829890763923 0.86846930010338 0.00000000000000 32.065 > 53 56 S 0.99829890763923 0.86846930010338 0.00000000000000 32.065 > 53 57 S 0.25170109236077 0.11846930010338 0.50000000000000 32.065 > 57 58 S 0.75170109236077 0.11846930010338 0.50000000000000 32.065 > 57 59 S 0.25170109236077 0.61846930010338 0.50000000000000 32.065 > 57 60 S 0.75170109236077 0.61846930010338 0.50000000000000 32.065 > 57 61 S 0.00170109236077 0.13153069989662 0.00000000000000 32.065 > 61 62 S 0.50170109236077 0.13153069989662 0.00000000000000 32.065 > 61 63 S 0.00170109236077 0.63153069989662 0.00000000000000 32.065 > 61 64 S 0.50170109236077 0.63153069989662 0.00000000000000 32.065 > 61 65 S 0.24829890763923 0.38153069989662 0.50000000000000 32.065 > 65 66 S 0.74829890763923 0.38153069989662 0.50000000000000 32.065 > 65 67 S 0.24829890763923 0.88153069989662 0.50000000000000 32.065 > 65 68 S 0.74829890763923 0.88153069989662 0.50000000000000 32.065 > 65 69 S 0.43326088792488 0.06673911207512 0.64305747864612 32.065 > 69 70 S 0.93326088792488 0.06673911207512 0.64305747864612 32.065 > 69 71 S 0.43326088792488 0.56673911207512 0.64305747864612 32.065 > 69 72 S 0.93326088792488 0.56673911207512 0.64305747864612 32.065 > 69 73 S 0.36846930010338 0.49829890763923 0.00000000000000 32.065 > 73 74 S 0.86846930010338 0.49829890763923 0.00000000000000 32.065 > 73 75 S 0.36846930010338 0.99829890763923 0.00000000000000 32.065 > 73 76 S 0.86846930010338 0.99829890763923 0.00000000000000 32.065 > 73 77 S 0.18326088792488 0.18326088792488 0.14305747864613 32.065 > 77 78 S 0.68326088792488 0.18326088792488 0.14305747864613 32.065 > 77 79 S 0.18326088792488 0.68326088792488 0.14305747864613 32.065 > 77 80 S 0.68326088792488 0.68326088792488 0.14305747864613 32.065 > 77 81 S 0.11846930010338 0.25170109236077 0.50000000000000 32.065 > 81 82 S 0.61846930010338 0.25170109236077 0.50000000000000 32.065 > 81 83 S 0.11846930010338 0.75170109236077 0.50000000000000 32.065 > 81 84 S 0.61846930010338 0.75170109236077 0.50000000000000 32.065 > 81 85 S 0.43326088792488 0.06673911207512 0.35694252135387 32.065 > 85 86 S 0.93326088792488 0.06673911207512 0.35694252135387 32.065 > 85 87 S 0.43326088792488 0.56673911207512 0.35694252135387 32.065 > 85 88 S 0.93326088792488 0.56673911207512 0.35694252135387 32.065 > 85 89 S 0.38153069989662 0.24829890763923 0.50000000000000 32.065 > 89 90 S 0.88153069989662 0.24829890763923 0.50000000000000 32.065 > 89 91 S 0.38153069989662 0.74829890763923 0.50000000000000 32.065 > 89 92 S 0.88153069989662 0.74829890763923 0.50000000000000 32.065 > 89 93 S 0.18326088792488 0.18326088792488 0.85694252135388 32.065 > 93 94 S 0.68326088792488 0.18326088792488 0.85694252135388 32.065 > 93 95 S 0.18326088792488 0.68326088792488 0.85694252135388 32.065 > 93 96 S 0.68326088792488 0.68326088792488 0.85694252135388 32.065 > 93 97 S 0.31673911207512 0.31673911207512 0.85694252135388 32.065 > 97 98 S 0.81673911207512 0.31673911207512 0.85694252135388 32.065 > 97 99 S 0.31673911207512 0.81673911207512 0.85694252135388 32.065 > 97 100 S 0.81673911207512 0.81673911207512 0.85694252135388 32.065 > 97 101 S 0.31673911207512 0.31673911207512 0.14305747864613 32.065 > 101 102 S 0.81673911207512 0.31673911207512 0.14305747864613 32.065 > 101 103 S 0.31673911207512 0.81673911207512 0.14305747864613 32.065 > 101 104 S 0.81673911207512 0.81673911207512 0.14305747864613 32.065 > 101 105 S 0.06673911207512 0.43326088792488 0.35694252135387 32.065 > 105 106 S 0.56673911207512 0.43326088792488 0.35694252135387 32.065 > 105 107 S 0.06673911207512 0.93326088792488 0.35694252135387 32.065 > 105 108 S 0.56673911207512 0.93326088792488 0.35694252135387 32.065 > 105 109 S 0.06673911207512 0.43326088792488 0.64305747864612 32.065 > 109 110 S 0.56673911207512 0.43326088792488 0.64305747864612 32.065 > 109 111 S 0.06673911207512 0.93326088792488 0.64305747864612 32.065 > 109 112 S 0.56673911207512 0.93326088792488 0.64305747864612 32.065 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.2789345 0.0000000 0.0000000 0.0000000 5.2789345 0.0000000 0.0000000 0.0000000 3.4783846 -------------------------- Born effective charges -------------------------- 1 K 1.2305324 -0.1295196 0.0000000 0.1295196 1.2305324 0.0000000 0.0000000 0.0000000 1.3518686 2 K 1.2305324 0.1295196 0.0000000 -0.1295196 1.2305324 0.0000000 0.0000000 0.0000000 1.3518686 3 K 1.2305324 0.1295196 0.0000000 -0.1295196 1.2305324 0.0000000 0.0000000 0.0000000 1.3518686 4 K 1.2305324 -0.1295196 0.0000000 0.1295196 1.2305324 0.0000000 0.0000000 0.0000000 1.3518686 5 Ni -0.1964258 0.0303094 0.0000000 0.0303094 -0.1964258 0.0000000 0.0000000 0.0000000 -0.2654480 6 Ni -0.1964258 -0.0303094 0.0000000 -0.0303094 -0.1964258 0.0000000 0.0000000 0.0000000 -0.2654480 7 Ni -0.3958858 0.0366690 0.0000000 0.0366690 -0.3958858 0.0000000 0.0000000 0.0000000 -0.1770291 8 Ni -0.3958858 -0.0366690 0.0000000 -0.0366690 -0.3958858 0.0000000 0.0000000 0.0000000 -0.1770291 9 P 3.1876050 -2.1169339 0.0000000 -2.1169339 3.1876050 0.0000000 0.0000000 0.0000000 1.0270297 10 P 3.1876050 -2.1169339 0.0000000 -2.1169339 3.1876050 0.0000000 0.0000000 0.0000000 1.0270297 11 P 3.1876050 2.1169339 0.0000000 2.1169339 3.1876050 0.0000000 0.0000000 0.0000000 1.0270297 12 P 3.1876050 2.1169339 0.0000000 2.1169339 3.1876050 0.0000000 0.0000000 0.0000000 1.0270297 13 S -1.2008069 -0.3956614 0.0000000 -0.3926241 -1.1151541 0.0000000 0.0000000 0.0000000 -0.4514653 14 S -1.1151541 -0.3926241 0.0000000 -0.3956614 -1.2008069 0.0000000 0.0000000 0.0000000 -0.4514653 15 S -1.1151541 0.3926241 0.0000000 0.3956614 -1.2008069 0.0000000 0.0000000 0.0000000 -0.4514653 16 S -1.1151541 -0.3926241 0.0000000 -0.3956614 -1.2008069 0.0000000 0.0000000 0.0000000 -0.4514653 17 S -1.1151541 0.3926241 0.0000000 0.3956614 -1.2008069 0.0000000 0.0000000 0.0000000 -0.4514653 18 S -0.9030103 0.5058905 -0.0744748 0.5058905 -0.9030103 0.0744748 -0.1028581 0.1028581 -0.6273645 19 S -1.2008069 -0.3956614 0.0000000 -0.3926241 -1.1151541 0.0000000 0.0000000 0.0000000 -0.4514653 20 S -0.9030103 -0.5058905 -0.0744748 -0.5058905 -0.9030103 -0.0744748 -0.1028581 -0.1028581 -0.6273645 21 S -1.2008069 0.3956614 0.0000000 0.3926241 -1.1151541 0.0000000 0.0000000 0.0000000 -0.4514653 22 S -0.9030103 0.5058905 0.0744748 0.5058905 -0.9030103 -0.0744748 0.1028581 -0.1028581 -0.6273645 23 S -1.2008069 0.3956614 0.0000000 0.3926241 -1.1151541 0.0000000 0.0000000 0.0000000 -0.4514653 24 S -0.9030103 -0.5058905 0.0744748 -0.5058905 -0.9030103 0.0744748 0.1028581 0.1028581 -0.6273645 25 S -0.9030103 -0.5058905 -0.0744748 -0.5058905 -0.9030103 -0.0744748 -0.1028581 -0.1028581 -0.6273645 26 S -0.9030103 -0.5058905 0.0744748 -0.5058905 -0.9030103 0.0744748 0.1028581 0.1028581 -0.6273645 27 S -0.9030103 0.5058905 -0.0744748 0.5058905 -0.9030103 0.0744748 -0.1028581 0.1028581 -0.6273645 28 S -0.9030103 0.5058905 0.0744748 0.5058905 -0.9030103 -0.0744748 0.1028581 -0.1028581 -0.6273645 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000002 (xxx) -0.00000002 (xxx) -0.00000002 (xxx) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 6 5 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.46, Number of G-points: 293, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/30) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.900 ( 0.000 0.000 0.000) 0.000 0.900 ( 0.000 0.000 0.000) 0.000 1.258 ( 0.000 0.000 0.000) 0.000 1.258 ( 0.000 0.000 0.000) 0.000 1.557 ( 0.000 0.000 0.000) 0.000 1.705 ( 0.000 0.000 0.000) 0.000 1.859 ( 0.000 0.000 0.000) 0.000 2.085 ( 0.000 0.000 0.000) 0.000 2.085 ( 0.000 0.000 0.000) 0.000 2.090 ( 0.000 0.000 0.000) 0.000 2.090 ( 0.000 0.000 0.000) 0.000 2.151 ( 0.000 0.000 0.000) 0.000 2.175 ( 0.000 0.000 0.000) 0.000 2.292 ( 0.000 0.000 0.000) 0.000 2.292 ( 0.000 0.000 0.000) 0.000 2.424 ( 0.000 0.000 0.000) 0.000 2.615 ( 0.000 0.000 0.000) 0.000 2.615 ( 0.000 0.000 0.000) 0.000 2.778 ( 0.000 0.000 0.000) 0.000 2.778 ( 0.000 0.000 0.000) 0.000 3.038 ( 0.000 0.000 0.000) 0.000 3.114 ( 0.000 0.000 0.000) 0.000 3.114 ( 0.000 0.000 0.000) 0.000 3.298 ( 0.000 0.000 0.000) 0.000 3.332 ( 0.000 0.000 0.000) 0.000 3.348 ( 0.000 0.000 0.000) 0.000 3.721 ( 0.000 0.000 0.000) 0.000 4.136 ( 0.000 0.000 0.000) 0.000 4.136 ( 0.000 0.000 0.000) 0.000 4.255 ( 0.000 0.000 0.000) 0.000 4.599 ( 0.000 0.000 0.000) 0.000 4.781 ( 0.000 0.000 0.000) 0.000 4.781 ( 0.000 0.000 0.000) 0.000 4.792 ( 0.000 0.000 0.000) 0.000 4.835 ( 0.000 0.000 0.000) 0.000 4.835 ( 0.000 0.000 0.000) 0.000 4.944 ( 0.000 0.000 0.000) 0.000 5.857 ( 0.000 0.000 0.000) 0.000 5.908 ( 0.000 0.000 0.000) 0.000 5.912 ( 0.000 0.000 0.000) 0.000 5.912 ( 0.000 0.000 0.000) 0.000 6.157 ( 0.000 0.000 0.000) 0.000 6.201 ( 0.000 0.000 0.000) 0.000 7.017 ( 0.000 0.000 0.000) 0.000 7.031 ( 0.000 0.000 0.000) 0.000 7.031 ( 0.000 0.000 0.000) 0.000 7.086 ( 0.000 0.000 0.000) 0.000 7.614 ( 0.000 0.000 0.000) 0.000 7.614 ( 0.000 0.000 0.000) 0.000 8.267 ( 0.000 0.000 0.000) 0.000 8.267 ( 0.000 0.000 0.000) 0.000 8.630 ( 0.000 0.000 0.000) 0.000 8.648 ( 0.000 0.000 0.000) 0.000 9.483 ( 0.000 0.000 0.000) 0.000 9.488 ( 0.000 0.000 0.000) 0.000 9.832 ( 0.000 0.000 0.000) 0.000 9.890 ( 0.000 0.000 0.000) 0.000 10.766 ( 0.000 0.000 0.000) 0.000 10.771 ( 0.000 0.000 0.000) 0.000 10.973 ( 0.000 0.000 0.000) 0.000 10.973 ( 0.000 0.000 0.000) 0.000 11.037 ( 0.000 0.000 0.000) 0.000 11.037 ( 0.000 0.000 0.000) 0.000 11.209 ( 0.000 0.000 0.000) 0.000 11.209 ( 0.000 0.000 0.000) 0.000 12.290 ( 0.000 0.000 0.000) 0.000 12.290 ( 0.000 0.000 0.000) 0.000 12.585 ( 0.000 0.000 0.000) 0.000 12.595 ( 0.000 0.000 0.000) 0.000 16.145 ( 0.000 0.000 0.000) 0.000 16.165 ( 0.000 0.000 0.000) 0.000 16.294 ( 0.000 0.000 0.000) 0.000 16.294 ( 0.000 0.000 0.000) 0.000 16.300 ( 0.000 0.000 0.000) 0.000 16.300 ( 0.000 0.000 0.000) 0.000 16.476 ( 0.000 0.000 0.000) 0.000 16.580 ( 0.000 0.000 0.000) 0.000 17.587 ( 0.000 0.000 0.000) 0.000 17.587 ( 0.000 0.000 0.000) 0.000 17.824 ( 0.000 0.000 0.000) 0.000 18.166 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/30) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.232 ( 12.535 0.000 0.000) 12.535 0.523 ( 14.311 0.000 0.000) 14.311 0.615 ( 19.373 0.000 0.000) 19.373 1.244 ( -2.462 0.000 0.000) 2.462 1.255 ( 34.340 0.000 0.000) 34.340 1.258 ( 35.304 0.000 0.000) 35.304 1.282 ( 1.988 0.000 0.000) 1.988 1.468 ( -15.978 0.000 0.000) 15.978 1.503 ( -4.672 0.000 0.000) 4.672 1.729 ( -10.095 0.000 0.000) 10.095 1.941 ( -8.931 0.000 0.000) 8.931 2.033 ( -2.548 0.000 0.000) 2.548 2.111 ( -2.995 0.000 0.000) 2.995 2.156 ( 0.283 0.000 0.000) 0.283 2.177 ( 6.475 0.000 0.000) 6.475 2.332 ( 14.804 0.000 0.000) 14.804 2.376 ( 5.055 0.000 0.000) 5.055 2.443 ( 11.119 0.000 0.000) 11.119 2.575 ( 10.589 0.000 0.000) 10.589 2.633 ( 1.661 0.000 0.000) 1.661 2.775 ( -0.421 0.000 0.000) 0.421 2.836 ( 0.004 0.000 0.000) 0.004 2.878 ( 8.758 0.000 0.000) 8.758 3.012 ( -4.187 0.000 0.000) 4.187 3.043 ( -3.836 0.000 0.000) 3.836 3.131 ( 0.758 0.000 0.000) 0.758 3.309 ( 0.967 0.000 0.000) 0.967 3.356 ( 1.996 0.000 0.000) 1.996 3.387 ( 4.316 0.000 0.000) 4.316 3.665 ( -5.158 0.000 0.000) 5.158 4.154 ( 1.584 0.000 0.000) 1.584 4.169 ( 2.926 0.000 0.000) 2.926 4.258 ( 0.441 0.000 0.000) 0.441 4.481 ( -26.309 0.000 0.000) 26.309 4.488 ( -25.805 0.000 0.000) 25.805 4.577 ( -2.145 0.000 0.000) 2.145 4.671 ( -10.650 0.000 0.000) 10.650 4.710 ( -10.716 0.000 0.000) 10.716 4.721 ( -9.735 0.000 0.000) 9.735 4.820 ( -10.951 0.000 0.000) 10.951 5.972 ( 9.808 0.000 0.000) 9.808 6.009 ( 8.325 0.000 0.000) 8.325 6.011 ( 8.946 0.000 0.000) 8.946 6.014 ( 8.769 0.000 0.000) 8.769 6.372 ( 18.025 0.000 0.000) 18.025 6.425 ( 18.751 0.000 0.000) 18.751 6.980 ( -3.428 0.000 0.000) 3.428 7.002 ( -3.197 0.000 0.000) 3.197 7.003 ( -2.754 0.000 0.000) 2.754 7.046 ( -3.777 0.000 0.000) 3.777 7.581 ( -3.718 0.000 0.000) 3.718 7.921 ( -9.650 0.000 0.000) 9.650 8.272 ( 0.450 0.000 0.000) 0.450 8.275 ( 0.657 0.000 0.000) 0.657 8.626 ( -0.389 0.000 0.000) 0.389 8.632 ( -1.441 0.000 0.000) 1.441 9.490 ( 0.278 0.000 0.000) 0.278 9.497 ( 1.150 0.000 0.000) 1.150 9.823 ( -0.792 0.000 0.000) 0.792 9.868 ( -1.927 0.000 0.000) 1.927 10.766 ( -0.033 0.000 0.000) 0.033 10.770 ( -0.089 0.000 0.000) 0.089 10.978 ( 0.430 0.000 0.000) 0.430 10.995 ( 0.159 0.000 0.000) 0.159 11.043 ( 0.270 0.000 0.000) 0.270 11.044 ( 0.553 0.000 0.000) 0.553 11.225 ( 1.503 0.000 0.000) 1.503 11.246 ( 1.015 0.000 0.000) 1.015 12.311 ( 2.081 0.000 0.000) 2.081 12.314 ( 2.287 0.000 0.000) 2.287 12.567 ( -1.801 0.000 0.000) 1.801 12.577 ( -1.742 0.000 0.000) 1.742 16.132 ( -1.069 0.000 0.000) 1.069 16.151 ( -1.257 0.000 0.000) 1.257 16.300 ( -0.056 0.000 0.000) 0.056 16.301 ( 0.043 0.000 0.000) 0.043 16.306 ( 0.984 0.000 0.000) 0.984 16.338 ( 0.329 0.000 0.000) 0.329 16.487 ( 1.040 0.000 0.000) 1.040 16.574 ( -0.562 0.000 0.000) 0.562 17.627 ( 3.559 0.000 0.000) 3.559 17.821 ( -0.258 0.000 0.000) 0.258 18.163 ( -0.264 0.000 0.000) 0.264 18.166 ( -0.222 0.000 0.000) 0.222 ======================= Grid point 2 (3/30) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.510 ( 14.875 0.000 0.000) 14.875 0.716 ( 7.696 0.000 0.000) 7.696 0.909 ( 10.980 0.000 0.000) 10.980 1.103 ( -11.652 0.000 0.000) 11.652 1.177 ( -10.842 0.000 0.000) 10.842 1.319 ( 1.525 0.000 0.000) 1.525 1.412 ( -3.778 0.000 0.000) 3.778 1.496 ( -12.108 0.000 0.000) 12.108 1.850 ( 0.298 0.000 0.000) 0.298 2.012 ( -2.263 0.000 0.000) 2.263 2.046 ( -0.742 0.000 0.000) 0.742 2.059 ( 40.158 0.000 0.000) 40.158 2.088 ( 42.173 0.000 0.000) 42.173 2.146 ( -1.556 0.000 0.000) 1.556 2.317 ( 7.043 0.000 0.000) 7.043 2.505 ( 7.473 0.000 0.000) 7.473 2.525 ( 4.037 0.000 0.000) 4.037 2.658 ( 8.358 0.000 0.000) 8.358 2.688 ( 4.781 0.000 0.000) 4.781 2.715 ( -4.401 0.000 0.000) 4.401 2.748 ( 6.119 0.000 0.000) 6.119 2.876 ( -6.870 0.000 0.000) 6.870 2.960 ( 11.000 0.000 0.000) 11.000 3.005 ( -0.951 0.000 0.000) 0.951 3.067 ( 8.315 0.000 0.000) 8.315 3.103 ( -3.405 0.000 0.000) 3.405 3.325 ( -0.151 0.000 0.000) 0.151 3.462 ( 7.300 0.000 0.000) 7.300 3.483 ( 4.996 0.000 0.000) 4.996 3.527 ( -9.310 0.000 0.000) 9.310 3.846 ( -33.805 0.000 0.000) 33.805 3.864 ( -33.679 0.000 0.000) 33.679 4.189 ( 1.630 0.000 0.000) 1.630 4.217 ( 0.849 0.000 0.000) 0.849 4.294 ( 3.475 0.000 0.000) 3.475 4.437 ( -10.402 0.000 0.000) 10.402 4.481 ( -10.037 0.000 0.000) 10.037 4.506 ( -10.129 0.000 0.000) 10.129 4.516 ( -3.828 0.000 0.000) 3.828 4.568 ( -12.303 0.000 0.000) 12.303 6.184 ( 9.794 0.000 0.000) 9.794 6.190 ( 8.317 0.000 0.000) 8.317 6.202 ( 8.380 0.000 0.000) 8.380 6.206 ( 8.899 0.000 0.000) 8.899 6.774 ( 20.275 0.000 0.000) 20.275 6.846 ( 21.443 0.000 0.000) 21.443 6.899 ( -3.912 0.000 0.000) 3.912 6.919 ( -4.470 0.000 0.000) 4.470 6.926 ( -4.273 0.000 0.000) 4.273 6.947 ( -5.454 0.000 0.000) 5.454 7.445 ( -10.077 0.000 0.000) 10.077 7.655 ( -16.190 0.000 0.000) 16.190 8.282 ( 0.512 0.000 0.000) 0.512 8.287 ( 0.425 0.000 0.000) 0.425 8.604 ( -0.958 0.000 0.000) 0.958 8.614 ( -0.800 0.000 0.000) 0.800 9.504 ( 1.016 0.000 0.000) 1.016 9.519 ( 0.820 0.000 0.000) 0.820 9.804 ( -0.888 0.000 0.000) 0.888 9.825 ( -2.024 0.000 0.000) 2.024 10.765 ( -0.013 0.000 0.000) 0.013 10.767 ( -0.106 0.000 0.000) 0.106 10.988 ( 0.477 0.000 0.000) 0.477 10.997 ( 0.063 0.000 0.000) 0.063 11.049 ( 0.300 0.000 0.000) 0.300 11.053 ( 0.252 0.000 0.000) 0.252 11.259 ( 1.591 0.000 0.000) 1.591 11.269 ( 1.043 0.000 0.000) 1.043 12.369 ( 3.459 0.000 0.000) 3.459 12.376 ( 3.689 0.000 0.000) 3.689 12.516 ( -3.182 0.000 0.000) 3.182 12.527 ( -3.163 0.000 0.000) 3.163 16.112 ( -0.761 0.000 0.000) 0.761 16.124 ( -1.259 0.000 0.000) 1.259 16.299 ( 0.034 0.000 0.000) 0.034 16.302 ( -0.006 0.000 0.000) 0.006 16.326 ( 0.888 0.000 0.000) 0.888 16.342 ( 0.072 0.000 0.000) 0.072 16.513 ( 1.374 0.000 0.000) 1.374 16.559 ( -0.883 0.000 0.000) 0.883 17.708 ( 4.020 0.000 0.000) 4.020 17.810 ( -1.022 0.000 0.000) 1.022 18.158 ( -0.178 0.000 0.000) 0.178 18.161 ( -0.260 0.000 0.000) 0.260 ======================= Grid point 3 (4/30) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.819 ( -15.419 0.000 0.000) 15.419 0.819 ( 15.419 0.000 0.000) 15.419 0.880 ( -8.743 0.000 0.000) 8.743 0.880 ( 8.743 0.000 0.000) 8.743 1.244 ( -12.292 0.000 0.000) 12.292 1.244 ( 12.292 0.000 0.000) 12.292 1.353 ( -2.126 0.000 0.000) 2.126 1.353 ( 2.126 0.000 0.000) 2.126 1.916 ( -5.076 0.000 0.000) 5.076 1.916 ( 5.076 0.000 0.000) 5.076 2.095 ( -3.231 0.000 0.000) 3.231 2.095 ( 3.231 0.000 0.000) 3.231 2.440 ( -4.056 0.000 0.000) 4.056 2.440 ( 4.056 0.000 0.000) 4.056 2.603 ( -9.197 0.000 0.000) 9.197 2.603 ( 9.197 0.000 0.000) 9.197 2.659 ( -6.942 0.000 0.000) 6.942 2.659 ( 6.942 0.000 0.000) 6.942 2.819 ( -0.810 0.000 0.000) 0.810 2.819 ( 0.810 0.000 0.000) 0.810 2.986 ( -28.774 0.000 0.000) 28.774 2.986 ( 28.774 0.000 0.000) 28.774 3.025 ( -3.304 0.000 0.000) 3.304 3.025 ( 3.304 0.000 0.000) 3.304 3.025 ( -17.885 0.000 0.000) 17.885 3.025 ( 17.885 0.000 0.000) 17.885 3.152 ( -0.254 0.000 0.000) 0.254 3.152 ( 0.254 0.000 0.000) 0.254 3.482 ( -2.824 0.000 0.000) 2.824 3.482 ( 2.824 0.000 0.000) 2.824 3.553 ( -0.100 0.000 0.000) 0.100 3.553 ( 0.100 0.000 0.000) 0.100 4.214 ( -0.791 0.000 0.000) 0.791 4.214 ( 0.791 0.000 0.000) 0.791 4.332 ( -0.243 0.000 0.000) 0.243 4.332 ( 0.243 0.000 0.000) 0.243 4.378 ( -0.993 0.000 0.000) 0.993 4.378 ( 0.993 0.000 0.000) 0.993 4.442 ( -1.975 0.000 0.000) 1.975 4.442 ( 1.975 0.000 0.000) 1.975 6.292 ( -0.555 0.000 0.000) 0.555 6.292 ( 0.555 0.000 0.000) 0.555 6.304 ( -0.616 0.000 0.000) 0.616 6.304 ( 0.616 0.000 0.000) 0.616 6.865 ( -0.302 0.000 0.000) 0.302 6.865 ( 0.302 0.000 0.000) 0.302 6.865 ( -1.517 0.000 0.000) 1.517 6.865 ( 1.517 0.000 0.000) 1.517 7.140 ( -12.164 0.000 0.000) 12.164 7.140 ( 12.164 0.000 0.000) 12.164 7.301 ( -15.371 0.000 0.000) 15.371 7.301 ( 15.371 0.000 0.000) 15.371 8.290 ( -0.155 0.000 0.000) 0.155 8.290 ( 0.155 0.000 0.000) 0.155 8.599 ( -0.428 0.000 0.000) 0.428 8.599 ( 0.428 0.000 0.000) 0.428 9.522 ( -0.549 0.000 0.000) 0.549 9.522 ( 0.549 0.000 0.000) 0.549 9.798 ( -0.486 0.000 0.000) 0.486 9.798 ( 0.486 0.000 0.000) 0.486 10.766 ( -0.053 0.000 0.000) 0.053 10.766 ( 0.053 0.000 0.000) 0.053 10.996 ( -0.241 0.000 0.000) 0.241 10.996 ( 0.241 0.000 0.000) 0.241 11.054 ( -0.131 0.000 0.000) 0.131 11.054 ( 0.131 0.000 0.000) 0.131 11.279 ( -0.197 0.000 0.000) 0.197 11.279 ( 0.197 0.000 0.000) 0.197 12.444 ( -3.809 0.000 0.000) 3.809 12.444 ( 3.809 0.000 0.000) 3.809 12.454 ( -3.920 0.000 0.000) 3.920 12.454 ( 3.920 0.000 0.000) 3.920 16.107 ( -0.309 0.000 0.000) 0.309 16.107 ( 0.309 0.000 0.000) 0.309 16.301 ( -0.074 0.000 0.000) 0.074 16.301 ( 0.074 0.000 0.000) 0.074 16.339 ( -0.416 0.000 0.000) 0.416 16.339 ( 0.416 0.000 0.000) 0.416 16.539 ( -1.172 0.000 0.000) 1.172 16.539 ( 1.172 0.000 0.000) 1.172 17.775 ( -2.495 0.000 0.000) 2.495 17.775 ( 2.495 0.000 0.000) 2.495 18.157 ( -0.090 0.000 0.000) 0.090 18.157 ( 0.090 0.000 0.000) 0.090 ======================= Grid point 8 (5/30) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.282 ( 7.122 7.122 0.000) 10.072 0.339 ( 9.472 9.472 0.000) 13.395 0.804 ( 9.805 9.805 0.000) 13.866 0.924 ( 0.956 0.956 0.000) 1.352 1.248 ( -1.343 -1.343 0.000) 1.900 1.279 ( 0.251 0.251 0.000) 0.356 1.345 ( -9.801 -9.801 0.000) 13.861 1.463 ( -3.562 -3.562 0.000) 5.037 1.666 ( -7.641 -7.641 0.000) 10.806 1.935 ( -3.943 -3.943 0.000) 5.577 1.959 ( -1.594 -1.594 0.000) 2.255 2.033 ( 36.219 36.219 0.000) 51.221 2.069 ( -3.379 -3.379 0.000) 4.779 2.156 ( 0.130 0.130 0.000) 0.184 2.204 ( 8.997 8.997 0.000) 12.723 2.397 ( 4.258 4.258 0.000) 6.022 2.410 ( 4.281 4.281 0.000) 6.054 2.508 ( 4.761 4.761 0.000) 6.733 2.643 ( 2.425 2.425 0.000) 3.429 2.657 ( 5.595 5.595 0.000) 7.913 2.780 ( 0.311 0.311 0.000) 0.441 2.876 ( 1.940 1.940 0.000) 2.744 2.978 ( 8.488 8.488 0.000) 12.004 3.016 ( -0.599 -0.599 0.000) 0.847 3.028 ( -3.436 -3.436 0.000) 4.860 3.081 ( -0.545 -0.545 0.000) 0.770 3.314 ( 0.707 0.707 0.000) 1.000 3.356 ( 0.600 0.600 0.000) 0.848 3.472 ( 6.139 6.139 0.000) 8.682 3.614 ( -6.107 -6.107 0.000) 8.637 3.851 ( -33.346 -33.346 0.000) 47.158 4.176 ( 1.749 1.749 0.000) 2.474 4.187 ( 1.887 1.887 0.000) 2.669 4.262 ( 0.528 0.528 0.000) 0.747 4.494 ( -10.096 -10.096 0.000) 14.278 4.498 ( -10.889 -10.889 0.000) 15.400 4.556 ( -2.052 -2.052 0.000) 2.903 4.802 ( 0.842 0.842 0.000) 1.190 4.831 ( -0.081 -0.081 0.000) 0.114 4.867 ( -1.307 -1.307 0.000) 1.848 5.894 ( 0.590 0.590 0.000) 0.834 5.913 ( -0.017 -0.017 0.000) 0.025 6.178 ( 0.064 0.064 0.000) 0.090 6.187 ( 9.142 9.142 0.000) 12.929 6.197 ( 8.394 8.394 0.000) 11.871 6.787 ( 19.119 19.119 0.000) 27.038 6.913 ( -4.464 -4.464 0.000) 6.313 6.922 ( -4.128 -4.128 0.000) 5.839 7.045 ( 0.413 0.413 0.000) 0.584 7.060 ( -0.252 -0.252 0.000) 0.357 7.613 ( -0.096 -0.096 0.000) 0.136 7.726 ( -14.213 -14.213 0.000) 20.100 8.269 ( 0.101 0.101 0.000) 0.143 8.286 ( 0.553 0.553 0.000) 0.783 8.607 ( -1.148 -1.148 0.000) 1.624 8.618 ( -1.227 -1.227 0.000) 1.735 9.482 ( -0.212 -0.212 0.000) 0.300 9.529 ( 1.158 1.158 0.000) 1.638 9.806 ( -1.076 -1.076 0.000) 1.521 9.871 ( -0.156 -0.156 0.000) 0.221 10.766 ( -0.026 -0.026 0.000) 0.037 10.769 ( -0.069 -0.069 0.000) 0.097 10.978 ( 0.158 0.158 0.000) 0.224 10.997 ( 0.045 0.045 0.000) 0.063 11.050 ( 0.479 0.479 0.000) 0.677 11.051 ( 0.584 0.584 0.000) 0.826 11.243 ( 1.500 1.500 0.000) 2.121 11.256 ( 1.028 1.028 0.000) 1.454 12.293 ( 0.167 0.167 0.000) 0.236 12.369 ( 3.469 3.469 0.000) 4.906 12.524 ( -3.002 -3.002 0.000) 4.245 12.589 ( -0.099 -0.099 0.000) 0.140 16.117 ( -1.270 -1.270 0.000) 1.796 16.134 ( -1.427 -1.427 0.000) 2.018 16.298 ( -0.106 -0.106 0.000) 0.151 16.301 ( -0.027 -0.027 0.000) 0.038 16.315 ( 0.912 0.912 0.000) 1.290 16.350 ( 0.623 0.623 0.000) 0.882 16.498 ( 0.980 0.980 0.000) 1.387 16.571 ( -0.356 -0.356 0.000) 0.503 17.585 ( -0.348 -0.348 0.000) 0.492 17.799 ( -2.053 -2.053 0.000) 2.903 18.169 ( 0.573 0.573 0.000) 0.810 18.227 ( 2.032 2.032 0.000) 2.874 ======================= Grid point 9 (6/30) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.577 ( 13.552 6.417 0.000) 14.994 0.658 ( 14.345 -5.066 0.000) 15.213 0.985 ( 6.434 5.497 0.000) 8.463 1.125 ( -10.500 1.935 0.000) 10.677 1.132 ( -5.862 -5.264 0.000) 7.879 1.301 ( 1.315 -2.081 0.000) 2.462 1.306 ( 31.833 -29.945 0.000) 43.704 1.388 ( -3.378 -2.274 0.000) 4.072 1.467 ( -9.407 -5.079 0.000) 10.690 1.859 ( -0.595 0.502 0.000) 0.779 1.984 ( -2.327 -2.299 0.000) 3.271 2.005 ( 1.490 -2.889 0.000) 3.250 2.144 ( -1.745 -0.304 0.000) 1.771 2.301 ( 7.374 -0.232 0.000) 7.377 2.449 ( 0.514 -2.361 0.000) 2.416 2.525 ( 6.361 1.962 0.000) 6.657 2.603 ( 3.919 -4.950 0.000) 6.314 2.652 ( 3.542 7.705 0.000) 8.480 2.735 ( 0.358 4.626 0.000) 4.640 2.740 ( 2.543 -0.834 0.000) 2.676 2.853 ( 11.890 -3.445 0.000) 12.379 2.901 ( -6.913 1.118 0.000) 7.002 3.011 ( -1.691 -0.083 0.000) 1.693 3.023 ( 1.684 2.547 0.000) 3.053 3.077 ( -5.357 -1.791 0.000) 5.648 3.105 ( 0.375 0.296 0.000) 0.478 3.124 ( -1.454 -4.288 0.000) 4.528 3.344 ( 1.935 0.274 0.000) 1.954 3.392 ( 3.446 -2.282 0.000) 4.133 3.563 ( 0.982 1.609 0.000) 1.885 3.575 ( -2.312 1.372 0.000) 2.689 4.208 ( 1.400 2.096 0.000) 2.521 4.228 ( 1.164 1.132 0.000) 1.624 4.296 ( 3.485 0.652 0.000) 3.545 4.353 ( -1.341 -1.862 0.000) 2.295 4.376 ( -0.294 -0.300 0.000) 0.420 4.497 ( -3.589 -1.815 0.000) 4.022 4.504 ( -26.472 27.766 0.000) 38.363 4.713 ( -10.236 10.092 0.000) 14.375 4.727 ( -11.303 8.865 0.000) 14.365 6.009 ( 9.384 -8.381 0.000) 12.582 6.009 ( 8.355 -8.587 0.000) 11.981 6.291 ( -0.252 -0.316 0.000) 0.405 6.301 ( 0.678 0.482 0.000) 0.831 6.418 ( 20.202 -18.710 0.000) 27.535 6.861 ( 0.451 0.392 0.000) 0.597 6.871 ( 0.150 0.499 0.000) 0.521 7.015 ( -3.109 3.924 0.000) 5.006 7.020 ( -3.631 3.557 0.000) 5.083 7.138 ( 13.441 12.194 0.000) 18.149 7.347 ( -17.880 -11.320 0.000) 21.162 7.603 ( -4.785 -1.250 0.000) 4.946 8.276 ( 0.542 -0.277 0.000) 0.609 8.292 ( 0.039 0.145 0.000) 0.150 8.585 ( -0.891 -1.611 0.000) 1.841 8.594 ( -0.970 -1.510 0.000) 1.795 9.484 ( 0.537 -0.997 0.000) 1.132 9.531 ( -0.855 -0.330 0.000) 0.916 9.799 ( 0.514 0.687 0.000) 0.857 9.856 ( -1.322 1.659 0.000) 2.122 10.765 ( -0.006 -0.013 0.000) 0.014 10.767 ( -0.087 -0.030 0.000) 0.092 10.984 ( 0.382 -0.231 0.000) 0.446 10.996 ( -0.135 -0.208 0.000) 0.248 11.059 ( 0.378 0.776 0.000) 0.863 11.062 ( 0.360 0.689 0.000) 0.778 11.275 ( 1.459 1.416 0.000) 2.033 11.280 ( 1.161 1.108 0.000) 1.605 12.319 ( 2.256 -1.869 0.000) 2.930 12.445 ( 3.837 3.714 0.000) 5.340 12.454 ( -3.771 -3.552 0.000) 5.180 12.569 ( -1.840 1.640 0.000) 2.465 16.093 ( -0.924 -1.626 0.000) 1.870 16.103 ( -1.356 -1.714 0.000) 2.185 16.297 ( -0.010 -0.207 0.000) 0.207 16.300 ( -0.083 -0.169 0.000) 0.188 16.335 ( 0.935 0.852 0.000) 1.264 16.356 ( 0.004 0.938 0.000) 0.938 16.522 ( 1.253 0.807 0.000) 1.490 16.561 ( -0.628 0.091 0.000) 0.635 17.619 ( 2.923 -5.628 0.000) 6.342 17.747 ( -2.986 -5.276 0.000) 6.062 18.184 ( 0.975 2.000 0.000) 2.225 18.232 ( -0.903 3.985 0.000) 4.086 ======================= Grid point 10 (7/30) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.864 ( -14.385 4.257 0.000) 15.002 0.864 ( 14.385 4.257 0.000) 15.002 0.882 ( -9.838 0.063 0.000) 9.838 0.882 ( 9.838 0.063 0.000) 9.838 1.236 ( -10.503 -0.782 0.000) 10.532 1.236 ( 10.503 -0.782 0.000) 10.532 1.333 ( -2.042 -2.037 0.000) 2.884 1.333 ( 2.042 -2.037 0.000) 2.884 1.901 ( -3.895 -1.397 0.000) 4.138 1.901 ( 3.895 -1.397 0.000) 4.138 2.082 ( -4.056 -0.782 0.000) 4.131 2.082 ( 4.056 -0.782 0.000) 4.131 2.126 ( -41.496 -39.607 0.000) 57.364 2.126 ( 41.496 -39.607 0.000) 57.364 2.421 ( -4.335 -2.376 0.000) 4.944 2.421 ( 4.335 -2.376 0.000) 4.944 2.628 ( -2.443 -4.219 0.000) 4.875 2.628 ( 2.443 -4.219 0.000) 4.875 2.746 ( -3.042 3.952 0.000) 4.987 2.746 ( 3.042 3.952 0.000) 4.987 2.787 ( -3.488 -1.104 0.000) 3.658 2.787 ( 3.488 -1.104 0.000) 3.658 3.050 ( -7.873 -7.557 0.000) 10.913 3.050 ( 7.873 -7.557 0.000) 10.913 3.076 ( -2.770 4.227 0.000) 5.054 3.076 ( 2.770 4.227 0.000) 5.054 3.381 ( -1.670 3.656 0.000) 4.019 3.381 ( 1.670 3.656 0.000) 4.019 3.495 ( -5.984 -4.756 0.000) 7.644 3.495 ( 5.984 -4.756 0.000) 7.644 3.872 ( -32.596 33.964 0.000) 47.075 3.872 ( 32.596 33.964 0.000) 47.075 4.229 ( -0.617 1.414 0.000) 1.543 4.229 ( 0.617 1.414 0.000) 1.543 4.389 ( -2.709 1.263 0.000) 2.988 4.389 ( 2.709 1.263 0.000) 2.988 4.486 ( -9.414 7.461 0.000) 12.012 4.486 ( 9.414 7.461 0.000) 12.012 4.490 ( -10.156 9.875 0.000) 14.166 4.490 ( 10.156 9.875 0.000) 14.166 6.191 ( -8.370 -8.640 0.000) 12.030 6.191 ( 8.370 -8.640 0.000) 12.030 6.207 ( -8.774 -8.355 0.000) 12.115 6.207 ( 8.774 -8.355 0.000) 12.115 6.871 ( -22.791 -18.966 0.000) 29.650 6.871 ( 22.791 -18.966 0.000) 29.650 6.927 ( -4.942 4.950 0.000) 6.994 6.927 ( 4.942 4.950 0.000) 6.994 6.932 ( -5.020 4.934 0.000) 7.039 6.932 ( 5.020 4.934 0.000) 7.039 7.442 ( -11.055 7.341 0.000) 13.270 7.442 ( 11.055 7.341 0.000) 13.270 8.287 ( -0.466 -0.236 0.000) 0.523 8.287 ( 0.466 -0.236 0.000) 0.523 8.580 ( -0.378 -1.668 0.000) 1.710 8.580 ( 0.378 -1.668 0.000) 1.710 9.505 ( -1.417 -1.495 0.000) 2.060 9.505 ( 1.417 -1.495 0.000) 2.060 9.823 ( -1.689 2.096 0.000) 2.692 9.823 ( 1.689 2.096 0.000) 2.692 10.766 ( -0.050 -0.009 0.000) 0.051 10.766 ( 0.050 -0.009 0.000) 0.051 10.991 ( -0.310 -0.355 0.000) 0.471 10.991 ( 0.310 -0.355 0.000) 0.471 11.064 ( -0.094 0.818 0.000) 0.823 11.064 ( 0.094 0.818 0.000) 0.823 11.293 ( -0.114 1.255 0.000) 1.261 11.293 ( 0.114 1.255 0.000) 1.261 12.379 ( -3.554 -3.208 0.000) 4.788 12.379 ( 3.554 -3.208 0.000) 4.788 12.517 ( -3.200 3.017 0.000) 4.398 12.517 ( 3.200 3.017 0.000) 4.398 16.086 ( -0.291 -1.804 0.000) 1.827 16.086 ( 0.291 -1.804 0.000) 1.827 16.298 ( -0.091 -0.248 0.000) 0.264 16.298 ( 0.091 -0.248 0.000) 0.264 16.350 ( -0.528 0.898 0.000) 1.042 16.350 ( 0.528 0.898 0.000) 1.042 16.545 ( -0.977 0.512 0.000) 1.104 16.545 ( 0.977 0.512 0.000) 1.104 17.683 ( -3.242 -6.963 0.000) 7.681 17.683 ( 3.242 -6.963 0.000) 7.681 18.208 ( -1.307 3.245 0.000) 3.499 18.208 ( 1.307 3.245 0.000) 3.499 ======================= Grid point 16 (8/30) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.584 ( 7.696 7.696 0.000) 10.884 0.753 ( 10.527 10.527 0.000) 14.887 0.938 ( -0.736 -0.736 0.000) 1.041 1.068 ( -4.066 -4.066 0.000) 5.750 1.104 ( 4.728 4.728 0.000) 6.686 1.144 ( -2.863 -2.863 0.000) 4.049 1.239 ( -1.891 -1.891 0.000) 2.675 1.330 ( -3.180 -3.180 0.000) 4.497 1.346 ( -6.947 -6.947 0.000) 9.824 1.854 ( -0.449 -0.449 0.000) 0.635 1.923 ( -3.215 -3.215 0.000) 4.547 2.005 ( 2.959 2.959 0.000) 4.185 2.128 ( -38.303 -38.303 0.000) 54.169 2.135 ( -0.867 -0.867 0.000) 1.227 2.365 ( -0.022 -0.022 0.000) 0.032 2.428 ( -0.295 -0.295 0.000) 0.417 2.499 ( -3.917 -3.917 0.000) 5.539 2.549 ( -1.147 -1.147 0.000) 1.622 2.736 ( 1.583 1.583 0.000) 2.238 2.760 ( 2.275 2.275 0.000) 3.217 2.843 ( 2.048 2.048 0.000) 2.896 2.854 ( 0.617 0.617 0.000) 0.872 2.882 ( -2.876 -2.876 0.000) 4.067 3.031 ( -7.211 -7.211 0.000) 10.198 3.100 ( 4.357 4.357 0.000) 6.162 3.137 ( 2.636 2.636 0.000) 3.728 3.367 ( -0.379 -0.379 0.000) 0.536 3.378 ( 2.210 2.210 0.000) 3.125 3.424 ( 2.937 2.937 0.000) 4.153 3.510 ( -5.792 -5.792 0.000) 8.191 3.891 ( 31.764 31.764 0.000) 44.921 4.245 ( 1.224 1.224 0.000) 1.732 4.268 ( 1.655 1.655 0.000) 2.340 4.308 ( 1.358 1.358 0.000) 1.921 4.445 ( -3.198 -3.198 0.000) 4.522 4.450 ( 10.503 10.503 0.000) 14.853 4.486 ( 10.045 10.045 0.000) 14.206 4.820 ( -0.993 -0.993 0.000) 1.404 4.829 ( -0.007 -0.007 0.000) 0.010 4.842 ( 0.991 0.991 0.000) 1.402 5.909 ( -0.138 -0.138 0.000) 0.195 5.916 ( 0.434 0.434 0.000) 0.614 6.182 ( 0.106 0.106 0.000) 0.150 6.188 ( -8.571 -8.571 0.000) 12.122 6.211 ( -8.280 -8.280 0.000) 11.709 6.921 ( -22.706 -22.706 0.000) 32.111 6.928 ( 5.000 5.000 0.000) 7.071 6.939 ( 5.080 5.080 0.000) 7.185 7.058 ( 0.025 0.025 0.000) 0.036 7.065 ( 0.050 0.050 0.000) 0.070 7.409 ( 9.515 9.515 0.000) 13.456 7.605 ( -0.294 -0.294 0.000) 0.416 8.275 ( 0.170 0.170 0.000) 0.240 8.290 ( -0.304 -0.304 0.000) 0.429 8.554 ( -1.118 -1.118 0.000) 1.581 8.564 ( -1.348 -1.348 0.000) 1.906 9.469 ( -0.360 -0.360 0.000) 0.509 9.504 ( -1.809 -1.809 0.000) 2.558 9.829 ( 1.944 1.944 0.000) 2.750 9.876 ( 0.208 0.208 0.000) 0.295 10.765 ( 0.003 0.003 0.000) 0.004 10.766 ( -0.046 -0.046 0.000) 0.066 10.982 ( 0.028 0.028 0.000) 0.040 10.990 ( -0.309 -0.309 0.000) 0.437 11.073 ( 0.553 0.553 0.000) 0.783 11.075 ( 0.512 0.512 0.000) 0.724 11.306 ( 1.347 1.347 0.000) 1.905 11.307 ( 1.250 1.250 0.000) 1.768 12.301 ( 0.180 0.180 0.000) 0.254 12.383 ( -3.379 -3.379 0.000) 4.778 12.515 ( 3.129 3.129 0.000) 4.425 12.585 ( -0.075 -0.075 0.000) 0.106 16.061 ( -1.281 -1.281 0.000) 1.812 16.068 ( -1.560 -1.560 0.000) 2.207 16.293 ( -0.125 -0.125 0.000) 0.177 16.296 ( -0.205 -0.205 0.000) 0.290 16.353 ( 0.821 0.821 0.000) 1.161 16.368 ( 0.234 0.234 0.000) 0.331 16.540 ( 0.939 0.939 0.000) 1.329 16.561 ( -0.069 -0.069 0.000) 0.097 17.547 ( -1.364 -1.364 0.000) 1.929 17.636 ( -5.062 -5.062 0.000) 7.158 18.221 ( 1.535 1.535 0.000) 2.172 18.269 ( -0.099 -0.099 0.000) 0.140 ======================= Grid point 17 (9/30) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.881 ( -9.840 -0.212 0.000) 9.842 0.881 ( 9.840 -0.212 0.000) 9.842 0.978 ( -11.058 6.517 0.000) 12.835 0.978 ( 11.058 6.517 0.000) 12.835 1.210 ( -5.466 -2.940 0.000) 6.206 1.210 ( 5.466 -2.940 0.000) 6.206 1.267 ( -2.870 -4.441 0.000) 5.288 1.267 ( 2.870 -4.441 0.000) 5.288 1.330 ( -34.192 -34.651 0.000) 48.680 1.330 ( 34.192 -34.651 0.000) 48.680 1.869 ( -1.953 -1.448 0.000) 2.431 1.869 ( 1.953 -1.448 0.000) 2.431 2.085 ( -4.046 1.302 0.000) 4.250 2.085 ( 4.046 1.302 0.000) 4.250 2.412 ( -1.808 0.781 0.000) 1.969 2.412 ( 1.808 0.781 0.000) 1.969 2.490 ( -2.800 -7.829 0.000) 8.314 2.490 ( 2.800 -7.829 0.000) 8.314 2.805 ( -4.295 1.967 0.000) 4.724 2.805 ( 4.295 1.967 0.000) 4.724 2.826 ( -3.792 2.144 0.000) 4.357 2.826 ( 3.792 2.144 0.000) 4.357 2.902 ( -4.116 -5.207 0.000) 6.637 2.902 ( 4.116 -5.207 0.000) 6.637 3.164 ( -1.036 4.008 0.000) 4.140 3.164 ( 1.036 4.008 0.000) 4.140 3.396 ( -4.016 -4.528 0.000) 6.052 3.396 ( 4.016 -4.528 0.000) 6.052 3.418 ( -1.634 0.924 0.000) 1.877 3.418 ( 1.634 0.924 0.000) 1.877 4.267 ( -0.857 2.224 0.000) 2.384 4.267 ( 0.857 2.224 0.000) 2.384 4.371 ( -3.872 -1.880 0.000) 4.304 4.371 ( 3.872 -1.880 0.000) 4.304 4.527 ( -27.473 28.338 0.000) 39.469 4.527 ( 27.473 28.338 0.000) 39.469 4.687 ( -10.931 9.651 0.000) 14.582 4.687 ( 10.931 9.651 0.000) 14.582 4.711 ( -10.288 10.295 0.000) 14.555 4.711 ( 10.288 10.295 0.000) 14.555 6.004 ( -8.336 -8.554 0.000) 11.944 6.004 ( 8.336 -8.554 0.000) 11.944 6.024 ( -8.875 -8.475 0.000) 12.272 6.024 ( 8.875 -8.475 0.000) 12.272 6.447 ( -21.906 -20.865 0.000) 30.252 6.447 ( 21.906 -20.865 0.000) 30.252 7.021 ( -3.586 3.628 0.000) 5.101 7.021 ( 3.586 3.628 0.000) 5.101 7.032 ( -3.454 3.954 0.000) 5.250 7.032 ( 3.454 3.954 0.000) 5.250 7.556 ( -4.844 3.959 0.000) 6.256 7.556 ( 4.844 3.959 0.000) 6.256 8.282 ( -0.455 -0.246 0.000) 0.517 8.282 ( 0.455 -0.246 0.000) 0.517 8.546 ( -0.304 -1.398 0.000) 1.430 8.546 ( 0.304 -1.398 0.000) 1.430 9.474 ( -0.941 -1.270 0.000) 1.581 9.474 ( 0.941 -1.270 0.000) 1.581 9.864 ( -1.295 1.616 0.000) 2.071 9.864 ( 1.295 1.616 0.000) 2.071 10.765 ( -0.034 -0.010 0.000) 0.036 10.765 ( 0.034 -0.010 0.000) 0.036 10.984 ( -0.220 -0.260 0.000) 0.341 10.984 ( 0.220 -0.260 0.000) 0.341 11.080 ( -0.051 0.605 0.000) 0.608 11.080 ( 0.051 0.605 0.000) 0.608 11.321 ( -0.018 1.293 0.000) 1.293 11.321 ( 0.018 1.293 0.000) 1.293 12.325 ( -2.166 -1.947 0.000) 2.913 12.325 ( 2.166 -1.947 0.000) 2.913 12.566 ( -1.796 1.712 0.000) 2.481 12.566 ( 1.796 1.712 0.000) 2.481 16.049 ( -0.198 -1.554 0.000) 1.567 16.049 ( 0.198 -1.554 0.000) 1.567 16.293 ( -0.078 -0.222 0.000) 0.236 16.293 ( 0.078 -0.222 0.000) 0.236 16.366 ( -0.414 0.548 0.000) 0.687 16.366 ( 0.414 0.548 0.000) 0.687 16.556 ( -0.526 0.492 0.000) 0.720 16.556 ( 0.526 0.492 0.000) 0.720 17.559 ( -2.369 -4.629 0.000) 5.200 17.559 ( 2.369 -4.629 0.000) 5.200 18.250 ( -1.394 0.909 0.000) 1.664 18.250 ( 1.394 0.909 0.000) 1.664 ======================= Grid point 27 (10/30) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.840 ( 0.000 0.000 0.000) 0.000 0.840 ( 0.000 0.000 0.000) 0.000 0.911 ( -0.000 -0.000 0.000) 0.000 0.911 ( 0.000 0.000 0.000) 0.000 1.079 ( -0.000 -0.000 0.000) 0.000 1.079 ( 0.000 0.000 0.000) 0.000 1.188 ( 0.000 0.000 0.000) 0.000 1.188 ( 0.000 0.000 0.000) 0.000 1.204 ( 0.000 0.000 0.000) 0.000 1.204 ( 0.000 0.000 0.000) 0.000 1.854 ( 0.000 0.000 0.000) 0.000 1.854 ( 0.000 0.000 0.000) 0.000 2.111 ( -0.000 -0.000 0.000) 0.000 2.111 ( 0.000 0.000 0.000) 0.000 2.391 ( 0.000 0.000 0.000) 0.000 2.391 ( 0.000 0.000 0.000) 0.000 2.426 ( -0.000 -0.000 0.000) 0.000 2.426 ( 0.000 0.000 0.000) 0.000 2.807 ( -0.000 -0.000 0.000) 0.000 2.807 ( 0.000 0.000 0.000) 0.000 2.830 ( 0.000 0.000 0.000) 0.000 2.830 ( 0.000 0.000 0.000) 0.000 2.886 ( 0.000 0.000 0.000) 0.000 2.886 ( 0.000 0.000 0.000) 0.000 3.214 ( -0.000 -0.000 0.000) 0.000 3.214 ( 0.000 0.000 0.000) 0.000 3.340 ( 0.000 0.000 0.000) 0.000 3.340 ( 0.000 0.000 0.000) 0.000 3.427 ( 0.000 0.000 0.000) 0.000 3.427 ( 0.000 0.000 0.000) 0.000 4.303 ( -0.000 -0.000 0.000) 0.000 4.303 ( 0.000 0.000 0.000) 0.000 4.338 ( -0.000 -0.000 0.000) 0.000 4.338 ( 0.000 0.000 0.000) 0.000 4.798 ( 0.000 0.000 0.000) 0.000 4.798 ( 0.000 0.000 0.000) 0.000 4.827 ( 0.000 0.000 0.000) 0.000 4.827 ( 0.000 0.000 0.000) 0.000 4.867 ( 0.000 0.000 0.000) 0.000 4.867 ( 0.000 0.000 0.000) 0.000 5.905 ( 0.000 0.000 0.000) 0.000 5.905 ( 0.000 0.000 0.000) 0.000 5.925 ( 0.000 0.000 0.000) 0.000 5.925 ( 0.000 0.000 0.000) 0.000 6.184 ( 0.000 0.000 0.000) 0.000 6.184 ( 0.000 0.000 0.000) 0.000 7.059 ( 0.000 0.000 0.000) 0.000 7.059 ( 0.000 0.000 0.000) 0.000 7.073 ( 0.000 0.000 0.000) 0.000 7.073 ( 0.000 0.000 0.000) 0.000 7.597 ( 0.000 0.000 0.000) 0.000 7.597 ( 0.000 0.000 0.000) 0.000 8.279 ( 0.000 0.000 0.000) 0.000 8.279 ( 0.000 0.000 0.000) 0.000 8.531 ( 0.000 0.000 0.000) 0.000 8.531 ( 0.000 0.000 0.000) 0.000 9.460 ( 0.000 0.000 0.000) 0.000 9.460 ( 0.000 0.000 0.000) 0.000 9.881 ( 0.000 0.000 0.000) 0.000 9.881 ( 0.000 0.000 0.000) 0.000 10.765 ( 0.000 0.000 0.000) 0.000 10.765 ( 0.000 0.000 0.000) 0.000 10.982 ( 0.000 0.000 0.000) 0.000 10.982 ( 0.000 0.000 0.000) 0.000 11.086 ( 0.000 0.000 0.000) 0.000 11.086 ( 0.000 0.000 0.000) 0.000 11.335 ( 0.000 0.000 0.000) 0.000 11.335 ( 0.000 0.000 0.000) 0.000 12.305 ( 0.000 0.000 0.000) 0.000 12.305 ( 0.000 0.000 0.000) 0.000 12.583 ( 0.000 0.000 0.000) 0.000 12.583 ( 0.000 0.000 0.000) 0.000 16.032 ( 0.000 0.000 0.000) 0.000 16.032 ( 0.000 0.000 0.000) 0.000 16.290 ( 0.000 0.000 0.000) 0.000 16.290 ( 0.000 0.000 0.000) 0.000 16.371 ( 0.000 0.000 0.000) 0.000 16.371 ( 0.000 0.000 0.000) 0.000 16.561 ( 0.000 0.000 0.000) 0.000 16.561 ( 0.000 0.000 0.000) 0.000 17.511 ( 0.000 0.000 0.000) 0.000 17.511 ( 0.000 0.000 0.000) 0.000 18.256 ( 0.000 0.000 0.000) 0.000 18.256 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 49 (11/30) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.183 ( -0.000 0.000 10.018) 10.018 0.183 ( 0.000 0.000 10.018) 10.018 0.507 ( 0.000 0.000 26.104) 26.104 0.812 ( -0.000 0.000 -8.061) 8.061 0.812 ( 0.000 0.000 -8.061) 8.061 1.338 ( 0.000 0.000 7.170) 7.170 1.338 ( 0.000 0.000 7.170) 7.170 1.497 ( 0.000 0.000 -6.656) 6.656 1.711 ( -0.000 -0.000 0.691) 0.691 1.822 ( -0.000 -0.000 -3.042) 3.042 1.975 ( 0.000 0.000 -7.700) 7.700 1.975 ( 0.000 0.000 -7.700) 7.700 2.156 ( 0.000 0.000 3.845) 3.845 2.156 ( 0.000 0.000 3.845) 3.845 2.217 ( -0.000 0.000 1.107) 1.107 2.269 ( 0.000 0.000 8.958) 8.958 2.301 ( 0.000 0.000 0.344) 0.344 2.301 ( -0.000 0.000 0.344) 0.344 2.388 ( 0.000 0.000 -3.521) 3.521 2.616 ( -0.000 -0.000 -0.283) 0.283 2.616 ( 0.000 0.000 -0.283) 0.283 2.812 ( -0.000 0.000 3.668) 3.668 2.812 ( 0.000 0.000 3.668) 3.668 2.936 ( 0.000 0.000 -9.607) 9.607 3.086 ( 0.000 0.000 -2.868) 2.868 3.086 ( -0.000 0.000 -2.868) 2.868 3.322 ( 0.000 0.000 1.693) 1.693 3.349 ( -0.000 0.000 0.112) 0.112 3.721 ( 0.000 0.000 0.021) 0.021 3.723 ( 0.000 0.000 -0.030) 0.030 4.136 ( 0.000 0.000 0.062) 0.062 4.136 ( 0.000 0.000 0.062) 0.062 4.298 ( -0.000 -0.000 4.291) 4.291 4.573 ( -0.000 -0.000 -2.731) 2.731 4.782 ( -0.000 0.000 0.086) 0.086 4.782 ( -0.000 -0.000 0.086) 0.086 4.814 ( 0.000 0.000 2.194) 2.194 4.835 ( 0.000 0.000 -0.048) 0.048 4.835 ( 0.000 0.000 -0.048) 0.048 4.975 ( 0.000 0.000 -1.799) 1.799 5.863 ( 0.000 0.000 0.558) 0.558 5.903 ( 0.000 0.000 -0.442) 0.442 5.912 ( 0.000 0.000 -0.055) 0.055 5.912 ( 0.000 0.000 -0.055) 0.055 6.162 ( 0.000 0.000 0.515) 0.515 6.198 ( 0.000 0.000 -0.374) 0.374 7.030 ( 0.000 0.000 1.270) 1.270 7.031 ( 0.000 -0.000 0.033) 0.033 7.031 ( 0.000 -0.000 0.033) 0.033 7.131 ( -0.000 -0.000 -1.204) 1.204 7.614 ( 0.000 0.000 -0.008) 0.008 7.614 ( 0.000 0.000 -0.008) 0.008 8.267 ( -0.000 -0.000 0.019) 0.019 8.267 ( 0.000 0.000 0.019) 0.019 8.631 ( -0.000 -0.000 0.171) 0.171 8.646 ( -0.000 -0.000 -0.194) 0.194 9.484 ( 0.000 0.000 0.120) 0.120 9.489 ( -0.000 0.000 0.007) 0.007 9.837 ( 0.000 0.000 0.543) 0.543 9.884 ( -0.000 -0.000 -0.597) 0.597 10.768 ( -0.000 -0.000 0.036) 0.036 10.770 ( 0.000 0.000 -0.030) 0.030 10.974 ( 0.000 0.000 0.013) 0.013 10.974 ( 0.000 0.000 0.013) 0.013 11.037 ( 0.000 0.000 -0.004) 0.004 11.037 ( 0.000 0.000 -0.004) 0.004 11.209 ( 0.000 -0.000 -0.001) 0.001 11.209 ( -0.000 -0.000 -0.001) 0.001 12.290 ( 0.000 -0.000 0.011) 0.011 12.290 ( 0.000 -0.000 0.011) 0.011 12.586 ( 0.000 -0.000 0.097) 0.097 12.594 ( 0.000 0.000 -0.095) 0.095 16.147 ( -0.000 -0.000 0.196) 0.196 16.163 ( 0.000 0.000 -0.201) 0.201 16.283 ( 0.000 0.000 -0.608) 0.608 16.283 ( 0.000 0.000 -0.608) 0.608 16.312 ( -0.000 0.000 0.663) 0.663 16.312 ( 0.000 0.000 0.663) 0.663 16.582 ( -0.000 -0.000 0.169) 0.169 16.597 ( 0.000 0.000 -0.189) 0.189 17.586 ( -0.000 -0.000 -0.064) 0.064 17.586 ( 0.000 0.000 -0.064) 0.064 17.856 ( -0.000 0.000 3.355) 3.355 18.133 ( 0.000 0.000 -3.403) 3.403 ======================= Grid point 50 (12/30) ======================= q-point: ( 0.17 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.446 ( 7.564 0.000 9.353) 12.029 0.505 ( 11.208 0.000 -1.604) 11.322 0.657 ( 11.785 0.000 9.330) 15.031 1.178 ( 29.609 0.000 -4.085) 29.890 1.211 ( 36.109 0.000 -2.567) 36.201 1.330 ( -0.688 0.000 4.453) 4.506 1.366 ( 3.137 0.000 6.246) 6.990 1.476 ( -15.565 0.000 0.913) 15.592 1.482 ( 1.868 0.000 -2.216) 2.898 1.666 ( -11.721 0.000 -4.909) 12.708 1.954 ( -1.915 0.000 -1.180) 2.250 2.016 ( -0.542 0.000 -2.928) 2.978 2.153 ( -1.532 0.000 4.191) 4.463 2.196 ( -1.243 0.000 4.834) 4.991 2.216 ( 4.066 0.000 3.975) 5.686 2.272 ( 9.794 0.000 -3.251) 10.319 2.369 ( 4.210 0.000 -0.283) 4.219 2.497 ( 12.326 0.000 3.144) 12.721 2.518 ( 6.976 0.000 -4.087) 8.085 2.661 ( 5.171 0.000 1.224) 5.314 2.708 ( 2.852 0.000 -9.034) 9.473 2.817 ( 0.718 0.000 3.637) 3.707 2.891 ( 7.109 0.000 1.629) 7.293 2.956 ( 1.884 0.000 -7.273) 7.513 3.018 ( -6.085 0.000 -1.107) 6.185 3.109 ( 1.596 0.000 -2.401) 2.883 3.326 ( -0.306 0.000 1.811) 1.836 3.355 ( 1.292 0.000 -0.065) 1.294 3.501 ( -4.937 0.000 6.992) 8.559 3.657 ( -5.362 0.000 -0.813) 5.423 4.162 ( 2.130 0.000 0.816) 2.281 4.181 ( 2.975 0.000 0.825) 3.087 4.295 ( -0.205 0.000 3.780) 3.786 4.481 ( -26.222 0.000 0.006) 26.222 4.487 ( -25.783 0.000 -0.052) 25.783 4.551 ( -2.227 0.000 -2.639) 3.453 4.689 ( -10.993 0.000 1.854) 11.149 4.714 ( -10.293 0.000 0.397) 10.301 4.721 ( -9.757 0.000 -0.029) 9.757 4.817 ( -11.822 0.000 -0.672) 11.841 5.975 ( 9.662 0.000 0.355) 9.669 6.005 ( 8.789 0.000 -0.416) 8.799 6.014 ( 8.597 0.000 0.210) 8.599 6.014 ( 8.824 0.000 0.041) 8.824 6.378 ( 18.064 0.000 0.547) 18.072 6.421 ( 18.652 0.000 -0.480) 18.658 6.989 ( -3.622 0.000 0.809) 3.711 7.001 ( -3.057 0.000 -0.063) 3.058 7.004 ( -2.805 0.000 0.166) 2.810 7.049 ( -4.646 0.000 -0.015) 4.646 7.586 ( -3.320 0.000 0.653) 3.384 7.795 ( -0.852 0.000 -9.094) 9.134 8.276 ( 0.733 0.000 0.122) 0.743 8.279 ( 0.596 0.000 0.324) 0.678 8.624 ( -0.543 0.000 -0.091) 0.551 8.630 ( -1.388 0.000 -0.128) 1.394 9.491 ( 0.354 0.000 0.093) 0.366 9.495 ( 1.101 0.000 -0.078) 1.104 9.824 ( -0.994 0.000 0.238) 1.023 9.863 ( -1.890 0.000 -0.555) 1.970 10.766 ( -0.056 0.000 0.046) 0.073 10.769 ( -0.087 0.000 -0.029) 0.091 10.979 ( 0.447 0.000 0.044) 0.450 10.989 ( 0.578 0.000 -0.425) 0.718 11.043 ( 0.372 0.000 -0.027) 0.373 11.044 ( 0.537 0.000 -0.028) 0.537 11.225 ( 1.506 0.000 0.010) 1.506 11.236 ( 1.650 0.000 -0.626) 1.765 12.312 ( 2.095 0.000 0.030) 2.095 12.313 ( 2.265 0.000 -0.013) 2.265 12.568 ( -1.797 0.000 0.102) 1.799 12.576 ( -1.748 0.000 -0.104) 1.751 16.134 ( -1.089 0.000 0.174) 1.103 16.149 ( -1.232 0.000 -0.204) 1.249 16.288 ( 0.364 0.000 -0.656) 0.750 16.290 ( 0.192 0.000 -0.739) 0.764 16.319 ( 0.702 0.000 0.770) 1.042 16.335 ( 1.133 0.000 -0.045) 1.134 16.523 ( -1.600 0.000 2.523) 2.987 16.574 ( -0.710 0.000 -0.067) 0.713 17.637 ( 4.398 0.000 1.113) 4.537 17.853 ( -0.303 0.000 3.305) 3.319 17.959 ( 12.694 0.000 -14.384) 19.184 18.130 ( -0.298 0.000 -3.426) 3.439 ======================= Grid point 51 (13/30) ======================= q-point: ( 0.33 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.622 ( 10.593 0.000 7.347) 12.892 0.675 ( 7.546 0.000 -3.389) 8.273 0.882 ( 10.262 0.000 0.550) 10.276 1.173 ( -10.822 0.000 5.945) 12.348 1.177 ( -12.327 0.000 0.424) 12.335 1.347 ( -7.334 0.000 -6.148) 9.570 1.389 ( 1.167 0.000 5.514) 5.636 1.463 ( -4.927 0.000 -2.360) 5.463 1.936 ( 1.025 0.000 6.889) 6.965 1.980 ( 16.664 0.000 -1.752) 16.756 2.056 ( 5.810 0.000 1.437) 5.985 2.061 ( 38.600 0.000 -0.156) 38.600 2.170 ( 19.050 0.000 6.428) 20.105 2.179 ( -1.337 0.000 3.564) 3.806 2.313 ( 5.400 0.000 -0.114) 5.401 2.443 ( 6.548 0.000 -6.568) 9.275 2.489 ( 7.519 0.000 -1.278) 7.627 2.591 ( -2.510 0.000 -5.593) 6.130 2.603 ( 4.029 0.000 -6.178) 7.376 2.761 ( -2.774 0.000 -0.438) 2.809 2.791 ( 5.708 0.000 2.033) 6.060 2.874 ( 1.544 0.000 -0.846) 1.760 2.929 ( 5.419 0.000 0.555) 5.447 3.016 ( 4.295 0.000 0.392) 4.313 3.051 ( 6.742 0.000 -0.997) 6.815 3.116 ( -0.659 0.000 0.462) 0.805 3.313 ( -1.026 0.000 -0.456) 1.123 3.401 ( 0.114 0.000 -4.224) 4.226 3.521 ( 3.874 0.000 2.932) 4.858 3.565 ( -1.830 0.000 2.016) 2.723 3.845 ( -34.205 0.000 -0.077) 34.205 3.858 ( -33.993 0.000 -0.489) 33.997 4.206 ( 1.908 0.000 1.611) 2.497 4.234 ( 1.285 0.000 1.417) 1.913 4.310 ( 1.942 0.000 1.799) 2.647 4.445 ( -10.886 0.000 0.533) 10.899 4.471 ( -7.468 0.000 -0.787) 7.509 4.506 ( -10.017 0.000 0.020) 10.017 4.515 ( -6.023 0.000 -0.098) 6.024 4.559 ( -12.286 0.000 -1.012) 12.328 6.185 ( 9.667 0.000 0.091) 9.667 6.191 ( 8.404 0.000 0.109) 8.405 6.203 ( 8.431 0.000 0.099) 8.432 6.205 ( 8.881 0.000 -0.075) 8.882 6.780 ( 20.260 0.000 0.629) 20.270 6.838 ( 21.009 0.000 -0.812) 21.024 6.904 ( -3.884 0.000 0.506) 3.917 6.919 ( -4.458 0.000 0.029) 4.458 6.926 ( -4.304 0.000 0.015) 4.304 6.944 ( -5.336 0.000 -0.327) 5.346 7.455 ( -10.046 0.000 1.119) 10.108 7.618 ( -14.187 0.000 -3.484) 14.609 8.288 ( 0.365 0.000 0.445) 0.575 8.289 ( 0.457 0.000 0.222) 0.508 8.603 ( -0.960 0.000 -0.043) 0.961 8.611 ( -0.770 0.000 -0.286) 0.822 9.506 ( 1.061 0.000 0.246) 1.089 9.519 ( 0.936 0.000 -0.050) 0.938 9.802 ( -0.995 0.000 -0.135) 1.004 9.821 ( -1.978 0.000 -0.449) 2.028 10.766 ( -0.022 0.000 0.023) 0.032 10.767 ( -0.098 0.000 -0.017) 0.099 10.989 ( 0.463 0.000 0.053) 0.466 10.996 ( 0.170 0.000 -0.152) 0.228 11.050 ( 0.301 0.000 0.033) 0.303 11.053 ( 0.259 0.000 -0.041) 0.262 11.259 ( 1.576 0.000 0.001) 1.576 11.266 ( 1.213 0.000 -0.227) 1.234 12.369 ( 3.477 0.000 0.066) 3.478 12.375 ( 3.663 0.000 -0.067) 3.664 12.517 ( -3.182 0.000 0.109) 3.184 12.526 ( -3.165 0.000 -0.116) 3.167 16.113 ( -0.804 0.000 0.110) 0.811 16.122 ( -1.202 0.000 -0.122) 1.208 16.293 ( 0.107 0.000 -0.532) 0.542 16.293 ( 0.133 0.000 -0.581) 0.596 16.335 ( 0.759 0.000 0.751) 1.068 16.348 ( 0.254 0.000 0.390) 0.465 16.521 ( 0.734 0.000 0.789) 1.078 16.557 ( -0.867 0.000 -0.228) 0.897 17.733 ( 4.505 0.000 2.620) 5.211 17.841 ( -1.069 0.000 3.211) 3.385 18.085 ( 2.593 0.000 -7.168) 7.623 18.123 ( -0.377 0.000 -3.610) 3.630 ======================= Grid point 52 (14/30) ======================= q-point: (-0.50 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.800 ( -0.000 0.000 -1.822) 1.822 0.800 ( 0.000 0.000 -1.822) 1.822 0.961 ( -4.542 0.000 7.484) 8.754 0.961 ( 4.542 0.000 7.484) 8.754 1.155 ( -9.514 0.000 -5.914) 11.203 1.155 ( 9.514 0.000 -5.914) 11.203 1.413 ( -1.483 0.000 3.201) 3.528 1.413 ( 1.483 0.000 3.201) 3.528 1.988 ( -3.507 0.000 7.090) 7.910 1.988 ( 3.507 0.000 7.090) 7.910 2.122 ( -3.807 0.000 2.891) 4.780 2.122 ( 3.807 0.000 2.891) 4.780 2.413 ( -3.350 0.000 -2.814) 4.375 2.413 ( 3.350 0.000 -2.814) 4.375 2.520 ( -5.516 0.000 -7.177) 9.052 2.520 ( 5.516 0.000 -7.177) 9.052 2.628 ( -6.700 0.000 -3.102) 7.383 2.628 ( 6.700 0.000 -3.102) 7.383 2.854 ( -3.588 0.000 2.102) 4.159 2.854 ( 3.588 0.000 2.102) 4.159 2.982 ( -23.969 0.000 -0.652) 23.978 2.982 ( 23.969 0.000 -0.652) 23.978 2.988 ( -8.738 0.000 -0.685) 8.765 2.988 ( 8.738 0.000 -0.685) 8.765 3.069 ( -2.677 0.000 2.122) 3.416 3.069 ( 2.677 0.000 2.122) 3.416 3.148 ( -0.474 0.000 -0.337) 0.582 3.148 ( 0.474 0.000 -0.337) 0.582 3.436 ( -1.213 0.000 -3.047) 3.280 3.436 ( 1.213 0.000 -3.047) 3.280 3.592 ( -0.944 0.000 2.486) 2.659 3.592 ( 0.944 0.000 2.486) 2.659 4.233 ( -0.746 0.000 1.795) 1.944 4.233 ( 0.746 0.000 1.795) 1.944 4.331 ( -0.206 0.000 -0.126) 0.241 4.331 ( 0.206 0.000 -0.126) 0.241 4.381 ( -1.018 0.000 0.310) 1.064 4.381 ( 1.018 0.000 0.310) 1.064 4.435 ( -1.857 0.000 -0.697) 1.984 4.435 ( 1.857 0.000 -0.697) 1.984 6.293 ( -0.416 0.000 0.109) 0.430 6.293 ( 0.416 0.000 0.109) 0.430 6.304 ( -0.472 0.000 0.010) 0.472 6.304 ( 0.472 0.000 0.010) 0.472 6.865 ( -1.194 0.000 -0.051) 1.196 6.865 ( 1.195 0.000 -0.051) 1.196 6.865 ( -0.222 0.000 0.007) 0.223 6.865 ( 0.222 0.000 0.007) 0.223 7.144 ( -10.719 0.000 0.446) 10.728 7.144 ( 10.719 0.000 0.446) 10.728 7.291 ( -13.244 0.000 -0.934) 13.277 7.291 ( 13.244 0.000 -0.934) 13.277 8.293 ( -0.088 0.000 0.288) 0.302 8.293 ( 0.088 0.000 0.288) 0.302 8.598 ( -0.333 0.000 -0.155) 0.367 8.598 ( 0.333 0.000 -0.155) 0.367 9.524 ( -0.461 0.000 0.188) 0.498 9.524 ( 0.461 0.000 0.188) 0.498 9.795 ( -0.432 0.000 -0.332) 0.545 9.795 ( 0.432 0.000 -0.332) 0.545 10.766 ( -0.043 0.000 0.003) 0.043 10.766 ( 0.043 0.000 0.003) 0.043 10.996 ( -0.191 0.000 -0.013) 0.191 10.996 ( 0.191 0.000 -0.013) 0.191 11.054 ( -0.106 0.000 -0.003) 0.106 11.054 ( 0.106 0.000 -0.003) 0.106 11.278 ( -0.150 0.000 -0.054) 0.159 11.278 ( 0.150 0.000 -0.054) 0.159 12.445 ( -3.821 0.000 0.098) 3.823 12.445 ( 3.821 0.000 0.098) 3.823 12.453 ( -3.910 0.000 -0.107) 3.911 12.453 ( 3.910 0.000 -0.107) 3.911 16.107 ( -0.250 0.000 0.000) 0.250 16.107 ( 0.250 0.000 0.000) 0.250 16.294 ( -0.040 0.000 -0.502) 0.504 16.294 ( 0.040 0.000 -0.502) 0.504 16.347 ( -0.323 0.000 0.622) 0.701 16.347 ( 0.323 0.000 0.622) 0.701 16.539 ( -0.943 0.000 0.033) 0.944 16.539 ( 0.943 0.000 0.033) 0.944 17.805 ( -2.605 0.000 3.117) 4.062 17.805 ( 2.605 0.000 3.117) 4.062 18.113 ( -0.697 0.000 -4.426) 4.480 18.113 ( 0.697 0.000 -4.426) 4.480 ======================= Grid point 57 (15/30) ======================= q-point: ( 0.17 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.306 ( 5.146 5.146 2.879) 7.827 0.531 ( 5.091 5.091 12.648) 14.553 0.794 ( 8.740 8.740 1.999) 12.520 0.823 ( 0.346 0.346 -8.574) 8.588 1.297 ( -2.696 -2.696 3.492) 5.170 1.355 ( -9.294 -9.294 1.319) 13.209 1.384 ( 1.104 1.104 8.682) 8.821 1.434 ( -0.641 -0.641 -2.449) 2.611 1.585 ( -8.191 -8.191 -6.149) 13.115 1.944 ( 1.241 1.241 -1.846) 2.547 2.009 ( -2.930 -2.930 3.765) 5.599 2.024 ( 33.272 33.272 -0.797) 47.061 2.139 ( -1.809 -1.809 7.342) 7.775 2.163 ( 1.037 1.037 0.707) 1.628 2.231 ( 7.942 7.942 2.310) 11.467 2.312 ( 2.916 2.916 -4.052) 5.782 2.403 ( 4.515 4.515 -0.273) 6.391 2.569 ( -0.495 -0.495 0.291) 0.759 2.601 ( 4.886 4.886 -1.958) 7.181 2.616 ( 5.034 5.034 -3.552) 7.956 2.803 ( 2.081 2.081 -3.995) 4.962 2.836 ( 2.383 2.383 2.717) 4.328 2.931 ( 2.840 2.840 -5.747) 7.012 3.007 ( 5.975 5.975 0.067) 8.450 3.030 ( -3.181 -3.181 -0.270) 4.507 3.072 ( 1.034 1.034 -0.348) 1.503 3.294 ( -1.206 -1.206 -0.743) 1.860 3.396 ( 1.952 1.952 2.376) 3.642 3.474 ( -1.545 -1.545 -0.601) 2.266 3.642 ( -1.686 -1.686 2.859) 3.723 3.849 ( -33.715 -33.715 -0.151) 47.681 4.189 ( 2.045 2.045 0.137) 2.895 4.197 ( 1.787 1.787 1.701) 3.046 4.293 ( -0.133 -0.133 3.235) 3.240 4.488 ( -8.857 -8.857 -0.776) 12.550 4.506 ( -11.357 -11.357 0.764) 16.080 4.541 ( -2.996 -2.996 -1.372) 4.454 4.801 ( 0.818 0.818 -0.036) 1.157 4.831 ( -0.078 -0.078 0.033) 0.116 4.867 ( -1.397 -1.397 -0.017) 1.976 5.895 ( 0.564 0.564 0.071) 0.801 5.912 ( -0.014 -0.014 -0.086) 0.089 6.170 ( 1.612 1.612 -0.466) 2.327 6.188 ( 9.154 9.154 0.023) 12.945 6.208 ( 6.824 6.824 0.764) 9.681 6.786 ( 19.117 19.117 -0.027) 27.035 6.917 ( -4.721 -4.721 0.344) 6.686 6.922 ( -4.132 -4.132 0.033) 5.843 7.045 ( 0.457 0.457 0.021) 0.646 7.060 ( -0.388 -0.388 -0.027) 0.549 7.613 ( -0.090 -0.090 0.003) 0.127 7.666 ( -10.903 -10.903 -4.919) 16.185 8.269 ( 0.112 0.112 0.040) 0.163 8.292 ( 0.504 0.504 0.510) 0.876 8.607 ( -1.199 -1.199 0.021) 1.696 8.617 ( -1.182 -1.182 -0.058) 1.672 9.483 ( -0.206 -0.206 0.080) 0.302 9.525 ( 1.325 1.325 -0.318) 1.901 9.802 ( -1.274 -1.274 -0.284) 1.824 9.868 ( -0.072 -0.072 -0.263) 0.282 10.766 ( -0.034 -0.034 0.038) 0.061 10.769 ( -0.064 -0.064 -0.024) 0.093 10.978 ( 0.157 0.157 0.010) 0.222 10.994 ( 0.199 0.199 -0.219) 0.356 11.050 ( 0.508 0.508 -0.045) 0.720 11.051 ( 0.585 0.585 -0.003) 0.828 11.243 ( 1.499 1.499 -0.001) 2.120 11.250 ( 1.283 1.283 -0.440) 1.867 12.293 ( 0.167 0.167 0.012) 0.236 12.369 ( 3.464 3.464 0.002) 4.899 12.524 ( -3.007 -3.007 -0.005) 4.253 12.589 ( -0.096 -0.096 -0.019) 0.138 16.119 ( -1.294 -1.294 0.141) 1.836 16.132 ( -1.403 -1.403 -0.147) 1.989 16.288 ( 0.069 0.069 -0.654) 0.661 16.294 ( 0.113 0.113 -0.576) 0.598 16.326 ( 0.746 0.746 0.730) 1.283 16.350 ( 0.935 0.935 0.106) 1.326 16.518 ( 0.017 0.017 1.724) 1.724 16.569 ( -0.423 -0.423 -0.156) 0.618 17.584 ( -0.359 -0.359 -0.087) 0.515 17.826 ( -2.448 -2.448 2.740) 4.415 18.114 ( 7.082 7.082 -8.812) 13.340 18.141 ( 1.105 1.105 -3.109) 3.479 ======================= Grid point 58 (16/30) ======================= q-point: ( 0.33 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.605 ( 12.375 -3.512 -3.962) 13.460 0.683 ( 9.320 4.378 7.235) 12.584 0.960 ( 6.793 5.522 -0.198) 8.756 1.101 ( 0.694 -12.548 -2.477) 12.809 1.167 ( -7.375 -2.212 2.902) 8.228 1.249 ( 9.950 -13.320 -2.377) 16.795 1.393 ( 4.827 -13.365 -2.182) 14.377 1.409 ( 0.105 1.275 5.998) 6.133 1.451 ( -0.067 -1.765 2.548) 3.100 1.934 ( -0.254 -0.162 5.888) 5.896 2.010 ( 3.211 -1.800 1.757) 4.079 2.070 ( -3.651 -2.223 7.393) 8.540 2.167 ( -0.995 -1.140 2.505) 2.927 2.291 ( 6.269 -0.512 -0.948) 6.361 2.386 ( 2.932 -1.857 -5.523) 6.523 2.503 ( 6.239 2.112 -1.967) 6.875 2.543 ( -1.162 -2.309 -5.583) 6.152 2.589 ( 0.479 3.997 -5.285) 6.644 2.736 ( 0.830 2.409 -1.394) 2.904 2.762 ( 6.942 -2.796 -0.973) 7.547 2.838 ( 1.957 -3.358 1.201) 4.068 2.923 ( -1.113 1.775 1.661) 2.674 2.992 ( -3.507 -2.187 -2.084) 4.628 3.004 ( 11.933 12.918 -0.983) 17.613 3.083 ( -11.817 -10.124 0.185) 15.562 3.106 ( 0.955 -1.667 0.031) 1.921 3.142 ( 1.427 1.065 1.532) 2.349 3.289 ( 0.656 -1.950 -2.635) 3.343 3.448 ( 3.491 0.580 1.900) 4.017 3.473 ( -0.834 -1.068 -3.415) 3.674 3.664 ( -0.563 3.312 4.236) 5.407 4.223 ( 1.461 1.707 1.302) 2.597 4.243 ( 1.473 1.173 1.296) 2.286 4.305 ( 2.073 0.471 1.120) 2.403 4.353 ( -1.395 -2.006 0.010) 2.443 4.377 ( -0.464 -0.365 0.221) 0.631 4.479 ( -6.011 1.681 -1.644) 6.455 4.507 ( -23.521 24.122 0.079) 33.692 4.714 ( -10.188 10.017 0.096) 14.287 4.725 ( -11.387 8.973 -0.165) 14.499 6.008 ( 8.847 -8.500 -0.017) 12.269 6.010 ( 8.911 -8.516 0.015) 12.326 6.291 ( 0.084 -0.820 -0.040) 0.825 6.301 ( 0.672 0.488 0.034) 0.831 6.420 ( 19.738 -18.222 0.201) 26.864 6.862 ( 0.387 0.319 0.057) 0.505 6.871 ( 0.139 0.494 0.018) 0.513 7.016 ( -3.122 3.985 0.057) 5.063 7.019 ( -3.623 3.489 -0.111) 5.031 7.136 ( 13.118 11.934 -0.179) 17.735 7.338 ( -16.805 -11.558 -0.786) 20.412 7.596 ( -4.360 0.025 -0.619) 4.404 8.278 ( 0.596 -0.362 0.135) 0.711 8.297 ( -0.084 0.121 0.416) 0.441 8.584 ( -0.894 -1.582 -0.053) 1.818 8.594 ( -1.011 -1.421 -0.080) 1.746 9.485 ( 0.552 -1.029 0.111) 1.173 9.531 ( -0.727 -0.336 0.002) 0.801 9.794 ( 0.577 0.630 -0.441) 0.961 9.854 ( -1.339 1.704 -0.214) 2.177 10.765 ( -0.013 -0.012 0.023) 0.029 10.767 ( -0.079 -0.023 -0.009) 0.083 10.984 ( 0.379 -0.241 0.009) 0.449 10.995 ( -0.083 -0.169 -0.071) 0.201 11.059 ( 0.388 0.757 0.011) 0.850 11.061 ( 0.362 0.711 -0.021) 0.798 11.275 ( 1.448 1.410 -0.015) 2.021 11.279 ( 1.277 1.166 -0.159) 1.737 12.319 ( 2.253 -1.868 0.008) 2.927 12.445 ( 3.832 3.712 -0.009) 5.335 12.454 ( -3.766 -3.559 -0.004) 5.181 12.569 ( -1.840 1.639 -0.017) 2.464 16.094 ( -0.959 -1.645 0.080) 1.906 16.103 ( -1.319 -1.691 -0.086) 2.147 16.290 ( 0.081 -0.181 -0.561) 0.595 16.294 ( -0.061 -0.088 -0.464) 0.477 16.344 ( 0.864 0.790 0.681) 1.355 16.361 ( 0.136 0.967 0.444) 1.073 16.528 ( 0.810 0.648 0.624) 1.211 16.559 ( -0.587 0.119 -0.197) 0.631 17.624 ( 3.328 -6.393 0.486) 7.224 17.766 ( -3.355 -6.031 1.866) 7.149 18.161 ( 1.160 2.791 -2.258) 3.773 18.188 ( 0.894 5.735 -3.990) 7.044 ======================= Grid point 59 (17/30) ======================= q-point: (-0.50 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.804 ( -5.011 0.553 -3.553) 6.168 0.804 ( 5.011 0.553 -3.553) 6.168 0.975 ( -6.297 1.261 6.312) 9.005 0.975 ( 6.297 1.261 6.312) 9.005 1.156 ( -7.772 -0.140 -4.770) 9.120 1.156 ( 7.772 -0.140 -4.770) 9.120 1.419 ( -0.858 0.346 5.642) 5.718 1.419 ( 0.858 0.346 5.642) 5.718 1.957 ( -2.484 -5.205 4.697) 7.438 1.957 ( 2.484 -5.205 4.697) 7.438 2.079 ( -8.495 -13.192 0.916) 15.717 2.079 ( 8.495 -13.192 0.916) 15.717 2.170 ( -23.343 -23.445 3.984) 33.323 2.170 ( 23.343 -23.445 3.984) 33.323 2.393 ( -3.613 -2.103 -3.079) 5.193 2.393 ( 3.613 -2.103 -3.079) 5.193 2.561 ( -1.187 -5.138 -6.703) 8.528 2.561 ( 1.187 -5.138 -6.703) 8.528 2.664 ( -6.466 3.812 -4.564) 8.785 2.664 ( 6.466 3.812 -4.564) 8.785 2.853 ( -2.251 -0.551 2.876) 3.693 2.853 ( 2.251 -0.551 2.876) 3.693 3.010 ( -5.342 -5.931 -1.865) 8.197 3.010 ( 5.342 -5.931 -1.865) 8.197 3.125 ( -1.952 2.330 2.878) 4.186 3.125 ( 1.952 2.330 2.878) 4.186 3.314 ( -1.111 -0.289 -4.491) 4.636 3.314 ( 1.111 -0.289 -4.491) 4.636 3.558 ( -5.440 -1.132 4.200) 6.966 3.558 ( 5.440 -1.132 4.200) 6.966 3.863 ( -33.018 34.010 -0.890) 47.410 3.863 ( 33.018 34.010 -0.890) 47.410 4.247 ( -0.863 1.342 1.708) 2.337 4.247 ( 0.863 1.342 1.708) 2.337 4.385 ( -2.503 1.035 -0.441) 2.744 4.385 ( 2.503 1.035 -0.441) 2.744 4.482 ( -9.651 7.862 -0.398) 12.455 4.482 ( 9.651 7.862 -0.398) 12.455 4.492 ( -9.672 9.682 0.216) 13.687 4.492 ( 9.672 9.682 0.216) 13.687 6.191 ( -7.880 -8.705 -0.021) 11.741 6.191 ( 7.880 -8.705 -0.021) 11.741 6.208 ( -8.253 -8.349 0.073) 11.740 6.208 ( 8.253 -8.349 0.073) 11.740 6.868 ( -22.022 -18.404 -0.332) 28.702 6.868 ( 22.022 -18.404 -0.332) 28.702 6.925 ( -1.645 4.585 -0.139) 4.873 6.925 ( 1.645 4.585 -0.139) 4.873 6.936 ( -1.984 4.717 0.301) 5.126 6.936 ( 1.984 4.717 0.301) 5.126 7.440 ( -10.896 7.541 -0.167) 13.252 7.440 ( 10.896 7.541 -0.167) 13.252 8.290 ( -0.537 -0.279 0.243) 0.652 8.290 ( 0.537 -0.279 0.243) 0.652 8.579 ( -0.351 -1.615 -0.087) 1.655 8.579 ( 0.351 -1.615 -0.087) 1.655 9.506 ( -1.400 -1.553 0.112) 2.094 9.506 ( 1.400 -1.553 0.112) 2.094 9.820 ( -1.762 2.126 -0.297) 2.777 9.820 ( 1.762 2.126 -0.297) 2.777 10.766 ( -0.042 -0.004 0.008) 0.043 10.766 ( 0.042 -0.004 0.008) 0.043 10.991 ( -0.291 -0.353 -0.011) 0.457 10.991 ( 0.291 -0.353 -0.011) 0.457 11.064 ( -0.079 0.819 -0.001) 0.823 11.064 ( 0.079 0.819 -0.001) 0.823 11.292 ( -0.085 1.265 -0.044) 1.269 11.292 ( 0.085 1.265 -0.044) 1.269 12.379 ( -3.552 -3.211 0.003) 4.788 12.379 ( 3.552 -3.211 0.003) 4.788 12.517 ( -3.198 3.017 -0.015) 4.397 12.517 ( 3.198 3.017 -0.015) 4.397 16.086 ( -0.247 -1.805 -0.001) 1.821 16.086 ( 0.247 -1.805 -0.001) 1.821 16.292 ( -0.125 -0.228 -0.482) 0.548 16.292 ( 0.125 -0.228 -0.482) 0.548 16.358 ( -0.463 0.882 0.604) 1.165 16.358 ( 0.463 0.882 0.604) 1.165 16.545 ( -0.789 0.522 0.046) 0.948 16.545 ( 0.789 0.522 0.046) 0.948 17.696 ( -3.567 -7.852 1.190) 8.706 17.696 ( 3.567 -7.852 1.190) 8.706 18.183 ( -0.925 4.309 -2.317) 4.979 18.183 ( 0.925 4.309 -2.317) 4.979 ======================= Grid point 65 (18/30) ======================= q-point: ( 0.33 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.566 ( 7.356 7.356 -1.445) 10.503 0.818 ( 8.182 8.182 4.909) 12.569 0.823 ( -0.020 -0.020 -8.999) 8.999 1.058 ( -5.500 -5.500 -0.093) 7.778 1.063 ( 3.877 3.877 -1.629) 5.719 1.164 ( -2.801 -2.801 1.552) 4.255 1.240 ( -6.988 -6.988 -3.610) 10.521 1.417 ( -0.221 -0.221 7.164) 7.171 1.443 ( 0.014 0.014 11.030) 11.030 1.922 ( -0.682 -0.682 6.019) 6.096 1.988 ( -5.543 -5.543 -1.732) 8.028 2.006 ( -3.667 -3.667 8.189) 9.693 2.147 ( -5.185 -5.185 1.850) 7.563 2.158 ( -24.374 -24.374 2.135) 34.536 2.351 ( -1.795 -1.795 -1.623) 3.013 2.385 ( 1.312 1.312 -4.375) 4.752 2.447 ( -4.968 -4.968 -5.096) 8.679 2.526 ( -1.577 -1.577 -1.903) 2.932 2.685 ( 2.550 2.550 -4.226) 5.555 2.691 ( 1.898 1.898 -6.624) 7.147 2.800 ( -0.154 -0.154 -3.454) 3.461 2.880 ( 0.482 0.482 2.363) 2.460 2.919 ( -1.309 -1.309 2.231) 2.899 2.986 ( -6.193 -6.193 -2.801) 9.195 3.139 ( 3.863 3.863 0.856) 5.530 3.165 ( 1.876 1.876 3.004) 4.008 3.273 ( -0.219 -0.219 -3.246) 3.260 3.321 ( -1.268 -1.268 -6.435) 6.680 3.476 ( 2.246 2.246 4.384) 5.414 3.610 ( -1.459 -1.459 6.281) 6.611 3.879 ( 31.461 31.461 -1.297) 44.512 4.257 ( 1.229 1.229 1.038) 2.024 4.278 ( 1.679 1.679 0.957) 2.561 4.313 ( 0.897 0.897 0.804) 1.502 4.431 ( -2.405 -2.405 -1.470) 3.705 4.449 ( 10.472 10.472 -0.098) 14.810 4.488 ( 9.494 9.494 0.181) 13.428 4.819 ( -0.997 -0.997 -0.103) 1.414 4.829 ( -0.007 -0.007 0.040) 0.041 4.840 ( 0.928 0.928 -0.215) 1.330 5.908 ( -0.131 -0.131 -0.074) 0.200 5.916 ( 0.427 0.427 0.030) 0.604 6.162 ( -3.527 -3.527 -0.994) 5.086 6.208 ( -5.002 -5.002 1.081) 7.157 6.211 ( -8.283 -8.283 0.037) 11.714 6.912 ( -20.603 -20.603 -0.723) 29.146 6.929 ( 3.451 3.451 0.030) 4.880 6.939 ( 5.088 5.088 0.020) 7.195 7.059 ( -0.046 -0.046 0.129) 0.145 7.066 ( 0.007 0.007 0.037) 0.038 7.409 ( 9.517 9.517 -0.001) 13.459 7.605 ( -0.300 -0.300 0.017) 0.425 8.276 ( 0.186 0.186 0.096) 0.281 8.294 ( -0.387 -0.387 0.299) 0.624 8.554 ( -1.113 -1.113 -0.016) 1.573 8.564 ( -1.344 -1.344 -0.018) 1.901 9.470 ( -0.375 -0.375 0.076) 0.536 9.504 ( -1.802 -1.802 0.001) 2.549 9.825 ( 2.035 2.035 -0.381) 2.903 9.874 ( 0.202 0.202 -0.187) 0.341 10.765 ( 0.002 0.002 0.022) 0.022 10.766 ( -0.039 -0.039 0.006) 0.056 10.982 ( 0.025 0.025 -0.000) 0.036 10.990 ( -0.294 -0.294 -0.026) 0.416 11.073 ( 0.558 0.558 -0.005) 0.789 11.075 ( 0.513 0.513 0.003) 0.725 11.306 ( 1.292 1.292 -0.076) 1.829 11.306 ( 1.345 1.345 -0.010) 1.901 12.301 ( 0.177 0.177 0.007) 0.251 12.383 ( -3.375 -3.375 -0.007) 4.774 12.515 ( 3.127 3.127 -0.012) 4.422 12.585 ( -0.075 -0.075 -0.019) 0.107 16.061 ( -1.301 -1.301 0.041) 1.840 16.067 ( -1.540 -1.540 -0.045) 2.179 16.286 ( -0.099 -0.099 -0.544) 0.562 16.290 ( -0.225 -0.225 -0.448) 0.550 16.361 ( 0.806 0.806 0.664) 1.319 16.375 ( 0.291 0.291 0.555) 0.691 16.544 ( 0.788 0.788 0.307) 1.156 16.560 ( -0.009 -0.009 -0.103) 0.103 17.546 ( -1.378 -1.378 -0.137) 1.953 17.643 ( -5.485 -5.485 0.687) 7.787 18.208 ( 1.870 1.870 -1.129) 2.876 18.251 ( 0.705 0.705 -1.671) 1.946 ======================= Grid point 66 (19/30) ======================= q-point: (-0.50 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.823 ( -8.690 1.108 -4.740) 9.960 0.823 ( 8.690 1.108 -4.740) 9.960 1.009 ( -7.731 1.831 1.838) 8.155 1.009 ( 7.731 1.831 1.838) 8.155 1.138 ( -3.534 -1.930 -2.602) 4.794 1.138 ( 3.534 -1.930 -2.602) 4.794 1.292 ( -29.233 -31.213 -0.345) 42.767 1.292 ( 29.233 -31.213 -0.345) 42.767 1.449 ( -4.067 -4.504 10.407) 12.047 1.449 ( 4.067 -4.504 10.407) 12.047 1.941 ( -2.407 -1.704 6.821) 7.431 1.941 ( 2.407 -1.704 6.821) 7.431 2.105 ( -3.528 0.481 1.983) 4.076 2.105 ( 3.528 0.481 1.983) 4.076 2.379 ( -1.649 -1.622 -4.020) 4.638 2.379 ( 1.649 -1.622 -4.020) 4.638 2.447 ( -4.267 -3.802 -3.792) 6.859 2.447 ( 4.267 -3.802 -3.792) 6.859 2.747 ( -3.900 3.363 -4.029) 6.538 2.747 ( 3.900 3.363 -4.029) 6.538 2.816 ( -7.170 -4.946 -2.919) 9.187 2.816 ( 7.170 -4.946 -2.919) 9.187 2.904 ( -1.197 -1.053 1.201) 1.996 2.904 ( 1.197 -1.053 1.201) 1.996 3.197 ( -0.750 3.373 1.931) 3.958 3.197 ( 0.750 3.373 1.931) 3.958 3.275 ( -1.295 -2.365 -5.363) 6.002 3.275 ( 1.295 -2.365 -5.363) 6.002 3.536 ( -3.741 -0.823 5.665) 6.839 3.536 ( 3.741 -0.823 5.665) 6.839 4.275 ( -0.476 2.123 0.789) 2.314 4.275 ( 0.476 2.123 0.789) 2.314 4.365 ( -3.574 -1.448 -0.640) 3.909 4.365 ( 3.574 -1.448 -0.640) 3.909 4.526 ( -27.062 27.792 -0.128) 38.791 4.526 ( 27.062 27.792 -0.128) 38.791 4.684 ( -10.082 9.769 -0.200) 14.040 4.684 ( 10.082 9.769 -0.200) 14.040 4.712 ( -9.507 10.189 0.125) 13.936 4.712 ( 9.507 10.189 0.125) 13.936 6.003 ( -8.095 -8.560 -0.090) 11.782 6.003 ( 8.095 -8.560 -0.090) 11.782 6.024 ( -8.668 -8.498 0.049) 12.138 6.024 ( 8.668 -8.498 0.049) 12.138 6.446 ( -21.660 -20.740 -0.092) 29.989 6.446 ( 21.660 -20.740 -0.092) 29.989 7.020 ( -3.039 3.757 -0.037) 4.833 7.020 ( 3.039 3.757 -0.037) 4.833 7.033 ( -2.913 3.852 0.139) 4.832 7.033 ( 2.913 3.852 0.139) 4.832 7.556 ( -4.846 3.966 -0.011) 6.262 7.556 ( 4.846 3.966 -0.011) 6.262 8.284 ( -0.512 -0.279 0.167) 0.607 8.284 ( 0.512 -0.279 0.167) 0.607 8.546 ( -0.302 -1.377 -0.016) 1.410 8.546 ( 0.302 -1.377 -0.016) 1.410 9.475 ( -0.915 -1.293 0.034) 1.585 9.475 ( 0.915 -1.293 0.034) 1.585 9.862 ( -1.347 1.645 -0.238) 2.139 9.862 ( 1.347 1.645 -0.238) 2.139 10.766 ( -0.030 -0.006 0.017) 0.035 10.766 ( 0.030 -0.006 0.017) 0.035 10.984 ( -0.215 -0.258 -0.008) 0.336 10.984 ( 0.215 -0.258 -0.008) 0.336 11.080 ( -0.053 0.606 0.001) 0.609 11.080 ( 0.053 0.606 0.001) 0.609 11.321 ( -0.028 1.302 -0.025) 1.302 11.321 ( 0.028 1.302 -0.025) 1.302 12.325 ( -2.162 -1.947 0.001) 2.909 12.325 ( 2.162 -1.947 0.001) 2.909 12.566 ( -1.795 1.712 -0.016) 2.480 12.566 ( 1.795 1.712 -0.016) 2.480 16.049 ( -0.176 -1.554 -0.002) 1.564 16.049 ( 0.176 -1.554 -0.002) 1.564 16.287 ( -0.113 -0.238 -0.503) 0.568 16.287 ( 0.113 -0.238 -0.503) 0.568 16.374 ( -0.379 0.572 0.638) 0.937 16.374 ( 0.379 0.572 0.638) 0.937 16.556 ( -0.429 0.496 0.060) 0.658 16.556 ( 0.429 0.496 0.060) 0.658 17.560 ( -2.590 -4.929 0.092) 5.569 17.560 ( 2.590 -4.929 0.092) 5.569 18.240 ( -1.280 1.356 -0.894) 2.068 18.240 ( 1.280 1.356 -0.894) 2.068 ======================= Grid point 76 (20/30) ======================= q-point: (-0.50 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.815 ( 0.000 0.000 -2.033) 2.033 0.815 ( 0.000 0.000 -2.033) 2.033 0.860 ( -0.000 -0.000 -4.567) 4.567 0.860 ( 0.000 0.000 -4.567) 4.567 1.062 ( -0.000 -0.000 -4.452) 4.452 1.062 ( 0.000 0.000 -4.452) 4.452 1.105 ( 0.000 0.000 2.373) 2.373 1.105 ( 0.000 0.000 2.373) 2.373 1.431 ( 0.000 0.000 14.272) 14.272 1.431 ( 0.000 0.000 14.272) 14.272 1.924 ( 0.000 0.000 6.557) 6.557 1.924 ( 0.000 0.000 6.557) 6.557 2.124 ( -0.000 -0.000 1.185) 1.185 2.124 ( 0.000 0.000 1.185) 1.185 2.318 ( 0.000 0.000 -6.551) 6.551 2.318 ( 0.000 0.000 -6.551) 6.551 2.444 ( -0.000 -0.000 0.782) 0.782 2.444 ( 0.000 0.000 0.782) 0.782 2.737 ( 0.000 0.000 -6.337) 6.337 2.737 ( 0.000 0.000 -6.337) 6.337 2.790 ( 0.000 0.000 -3.075) 3.075 2.790 ( 0.000 0.000 -3.075) 3.075 2.908 ( 0.000 0.000 1.368) 1.368 2.908 ( 0.000 0.000 1.368) 1.368 3.231 ( 0.000 0.000 -6.522) 6.522 3.231 ( 0.000 0.000 -6.522) 6.522 3.249 ( -0.000 -0.000 2.898) 2.898 3.249 ( 0.000 0.000 2.898) 2.898 3.527 ( 0.000 0.000 5.808) 5.808 3.527 ( 0.000 0.000 5.808) 5.808 4.307 ( -0.000 -0.000 0.361) 0.361 4.307 ( 0.000 0.000 0.361) 0.361 4.336 ( -0.000 -0.000 -0.193) 0.193 4.336 ( 0.000 0.000 -0.193) 0.193 4.796 ( 0.000 0.000 -0.140) 0.140 4.796 ( 0.000 0.000 -0.140) 0.140 4.827 ( -0.000 -0.000 0.065) 0.065 4.827 ( 0.000 0.000 0.065) 0.065 4.863 ( 0.000 0.000 -0.408) 0.408 4.863 ( 0.000 0.000 -0.408) 0.408 5.905 ( 0.000 0.000 -0.056) 0.056 5.905 ( 0.000 0.000 -0.056) 0.056 5.925 ( 0.000 0.000 0.018) 0.018 5.925 ( 0.000 0.000 0.018) 0.018 6.185 ( 0.000 0.000 0.057) 0.057 6.185 ( 0.000 0.000 0.057) 0.057 7.060 ( 0.000 0.000 0.074) 0.074 7.060 ( 0.000 0.000 0.074) 0.074 7.074 ( 0.000 0.000 0.062) 0.062 7.074 ( 0.000 0.000 0.062) 0.062 7.597 ( 0.000 0.000 -0.023) 0.023 7.597 ( 0.000 0.000 -0.023) 0.023 8.281 ( 0.000 0.000 0.135) 0.135 8.281 ( 0.000 0.000 0.135) 0.135 8.531 ( 0.000 0.000 -0.000) 0.000 8.531 ( 0.000 0.000 -0.000) 0.000 9.461 ( 0.000 0.000 0.015) 0.015 9.461 ( 0.000 0.000 0.015) 0.015 9.879 ( 0.000 0.000 -0.209) 0.209 9.879 ( 0.000 0.000 -0.209) 0.209 10.766 ( 0.000 0.000 0.021) 0.021 10.766 ( 0.000 0.000 0.021) 0.021 10.982 ( 0.000 0.000 -0.006) 0.006 10.982 ( 0.000 0.000 -0.006) 0.006 11.086 ( 0.000 0.000 0.002) 0.002 11.086 ( 0.000 0.000 0.002) 0.002 11.335 ( 0.000 0.000 -0.016) 0.016 11.335 ( 0.000 0.000 -0.016) 0.016 12.305 ( 0.000 0.000 0.001) 0.001 12.305 ( 0.000 0.000 0.001) 0.001 12.583 ( 0.000 0.000 -0.015) 0.015 12.583 ( 0.000 0.000 -0.015) 0.015 16.032 ( 0.000 0.000 -0.002) 0.002 16.032 ( 0.000 0.000 -0.002) 0.002 16.284 ( 0.000 0.000 -0.524) 0.524 16.284 ( 0.000 0.000 -0.524) 0.524 16.379 ( 0.000 0.000 0.668) 0.668 16.379 ( 0.000 0.000 0.668) 0.668 16.562 ( 0.000 0.000 0.063) 0.063 16.562 ( 0.000 0.000 0.063) 0.063 17.509 ( 0.000 0.000 -0.166) 0.166 17.509 ( 0.000 0.000 -0.166) 0.166 18.251 ( 0.000 0.000 -0.491) 0.491 18.251 ( 0.000 0.000 -0.491) 0.491 ======================= Grid point 98 (21/30) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.367 ( 0.000 0.000 8.627) 8.627 0.367 ( 0.000 0.000 8.627) 8.627 0.644 ( 0.000 0.000 -8.342) 8.342 0.644 ( 0.000 0.000 -8.342) 8.342 0.959 ( 0.000 0.000 21.641) 21.641 1.300 ( 0.000 0.000 -14.485) 14.485 1.476 ( -0.000 0.000 5.933) 5.933 1.476 ( 0.000 -0.000 5.933) 5.933 1.732 ( 0.000 0.000 1.499) 1.499 1.769 ( -0.000 0.000 -2.475) 2.475 1.831 ( 0.000 0.000 -6.094) 6.094 1.831 ( -0.000 -0.000 -6.094) 6.094 2.230 ( -0.000 0.000 3.568) 3.568 2.230 ( 0.000 0.000 3.568) 3.568 2.250 ( 0.000 0.000 2.542) 2.542 2.291 ( 0.000 0.000 -1.515) 1.515 2.291 ( 0.000 0.000 -1.515) 1.515 2.312 ( 0.000 0.000 -4.004) 4.004 2.476 ( 0.000 0.000 12.543) 12.543 2.603 ( 0.000 0.000 -0.657) 0.657 2.603 ( 0.000 0.000 -0.657) 0.657 2.719 ( 0.000 0.000 -12.877) 12.877 2.905 ( 0.000 0.000 5.768) 5.768 2.905 ( 0.000 0.000 5.768) 5.768 3.011 ( 0.000 0.000 -5.064) 5.064 3.011 ( -0.000 -0.000 -5.064) 5.064 3.344 ( 0.000 0.000 0.685) 0.685 3.350 ( 0.000 0.000 -0.038) 0.038 3.722 ( -0.000 0.000 0.035) 0.035 3.722 ( 0.000 0.000 -0.041) 0.041 4.138 ( -0.000 -0.000 0.038) 0.038 4.138 ( -0.000 -0.000 0.038) 0.038 4.397 ( 0.000 0.000 5.786) 5.786 4.500 ( 0.000 0.000 -4.900) 4.900 4.783 ( -0.000 -0.000 0.054) 0.054 4.783 ( -0.000 -0.000 0.054) 0.054 4.834 ( 0.000 0.000 -0.031) 0.031 4.834 ( -0.000 -0.000 -0.031) 0.031 4.867 ( 0.000 0.000 3.278) 3.278 4.928 ( 0.000 0.000 -3.041) 3.041 5.876 ( 0.000 0.000 0.837) 0.837 5.892 ( 0.000 0.000 -0.766) 0.766 5.911 ( 0.000 -0.000 -0.034) 0.034 5.911 ( 0.000 0.000 -0.034) 0.034 6.174 ( 0.000 0.000 0.754) 0.754 6.188 ( 0.000 0.000 -0.667) 0.667 7.032 ( 0.000 0.000 0.020) 0.020 7.032 ( 0.000 0.000 0.020) 0.020 7.062 ( -0.000 -0.000 2.021) 2.021 7.100 ( 0.000 0.000 -1.981) 1.981 7.614 ( 0.000 0.000 -0.005) 0.005 7.614 ( -0.000 -0.000 -0.005) 0.005 8.268 ( 0.000 0.000 0.012) 0.012 8.268 ( 0.000 0.000 0.012) 0.012 8.636 ( 0.000 -0.000 0.288) 0.288 8.642 ( 0.000 0.000 -0.302) 0.302 9.487 ( 0.000 0.000 0.118) 0.118 9.488 ( 0.000 0.000 -0.041) 0.041 9.851 ( -0.000 -0.000 0.916) 0.916 9.869 ( 0.000 0.000 -0.949) 0.949 10.768 ( 0.000 0.000 0.055) 0.055 10.769 ( 0.000 0.000 -0.052) 0.052 10.974 ( 0.000 0.000 0.008) 0.008 10.974 ( 0.000 0.000 0.008) 0.008 11.037 ( 0.000 0.000 -0.002) 0.002 11.037 ( 0.000 0.000 -0.002) 0.002 11.209 ( -0.000 -0.000 -0.001) 0.001 11.209 ( 0.000 0.000 -0.001) 0.001 12.290 ( 0.000 0.000 0.007) 0.007 12.290 ( 0.000 0.000 0.007) 0.007 12.589 ( 0.000 0.000 0.157) 0.157 12.592 ( 0.000 0.000 -0.156) 0.156 16.152 ( 0.000 0.000 0.319) 0.319 16.158 ( -0.000 0.000 -0.322) 0.322 16.275 ( 0.000 0.000 -0.230) 0.230 16.275 ( 0.000 0.000 -0.230) 0.230 16.321 ( 0.000 0.000 0.265) 0.265 16.321 ( 0.000 0.000 0.265) 0.265 16.586 ( 0.000 0.000 0.281) 0.281 16.592 ( 0.000 0.000 -0.293) 0.293 17.585 ( -0.000 0.000 -0.040) 0.040 17.585 ( 0.000 0.000 -0.040) 0.040 17.941 ( 0.000 0.000 5.451) 5.451 18.047 ( -0.000 -0.000 -5.481) 5.481 ======================= Grid point 99 (22/30) ======================= q-point: ( 0.17 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.480 ( 6.320 0.000 -0.729) 6.362 0.481 ( 6.819 0.000 -0.670) 6.852 0.944 ( 5.186 0.000 14.684) 15.573 1.102 ( 28.529 0.000 -4.297) 28.851 1.192 ( 36.503 0.000 1.859) 36.550 1.312 ( 5.488 0.000 -7.637) 9.404 1.474 ( -1.884 0.000 3.560) 4.028 1.481 ( 1.743 0.000 2.284) 2.873 1.513 ( -12.301 0.000 3.639) 12.828 1.583 ( -12.303 0.000 -3.724) 12.854 1.902 ( 5.541 0.000 -2.316) 6.006 1.928 ( 5.261 0.000 -4.820) 7.135 2.245 ( 1.627 0.000 4.294) 4.592 2.250 ( 3.214 0.000 1.012) 3.369 2.266 ( 1.996 0.000 -0.148) 2.001 2.285 ( 1.905 0.000 2.134) 2.860 2.419 ( -3.136 0.000 5.629) 6.443 2.473 ( 8.838 0.000 1.601) 8.982 2.524 ( 14.797 0.000 -1.514) 14.874 2.548 ( -4.269 0.000 -7.146) 8.324 2.674 ( 5.745 0.000 1.113) 5.852 2.763 ( 1.865 0.000 -8.455) 8.658 2.936 ( 3.125 0.000 5.395) 6.235 2.937 ( 3.118 0.000 2.932) 4.281 2.990 ( -1.268 0.000 -2.063) 2.421 3.040 ( 2.761 0.000 -4.811) 5.547 3.351 ( -0.087 0.000 0.664) 0.670 3.355 ( 0.372 0.000 0.005) 0.372 3.592 ( -6.822 0.000 3.168) 7.522 3.635 ( -5.987 0.000 -1.591) 6.195 4.179 ( 3.074 0.000 0.802) 3.177 4.188 ( 3.414 0.000 -0.103) 3.415 4.384 ( -1.642 0.000 5.235) 5.486 4.472 ( -13.514 0.000 -2.730) 13.787 4.487 ( -25.509 0.000 -0.039) 25.509 4.492 ( -14.543 0.000 -1.784) 14.652 4.716 ( -10.287 0.000 0.402) 10.295 4.720 ( -9.861 0.000 -0.114) 9.861 4.739 ( -11.067 0.000 2.684) 11.388 4.789 ( -11.800 0.000 -2.282) 12.018 5.984 ( 9.334 0.000 0.567) 9.351 5.995 ( 9.028 0.000 -0.597) 9.048 6.015 ( 8.892 0.000 0.061) 8.893 6.016 ( 8.793 0.000 0.026) 8.793 6.392 ( 18.181 0.000 0.878) 18.202 6.408 ( 18.413 0.000 -0.825) 18.432 7.000 ( -3.205 0.000 0.173) 3.210 7.001 ( -3.035 0.000 -0.021) 3.035 7.017 ( -3.863 0.000 1.229) 4.053 7.039 ( -4.732 0.000 -0.969) 4.831 7.608 ( -1.997 0.000 1.862) 2.731 7.666 ( 0.167 0.000 -4.613) 4.616 8.279 ( 0.893 0.000 0.155) 0.906 8.281 ( 0.940 0.000 -0.040) 0.941 8.624 ( -0.943 0.000 0.111) 0.950 8.627 ( -1.226 0.000 -0.179) 1.239 9.493 ( 0.558 0.000 0.099) 0.567 9.494 ( 0.832 0.000 -0.046) 0.834 9.834 ( -1.459 0.000 0.729) 1.631 9.849 ( -1.755 0.000 -0.848) 1.949 10.767 ( -0.072 0.000 0.058) 0.093 10.769 ( -0.081 0.000 -0.051) 0.095 10.980 ( 0.508 0.000 0.095) 0.516 10.983 ( 0.613 0.000 -0.208) 0.647 11.043 ( 0.441 0.000 0.021) 0.441 11.043 ( 0.494 0.000 -0.038) 0.496 11.226 ( 1.537 0.000 0.063) 1.538 11.228 ( 1.643 0.000 -0.236) 1.660 12.312 ( 2.141 0.000 0.044) 2.142 12.313 ( 2.209 0.000 -0.032) 2.209 12.570 ( -1.784 0.000 0.167) 1.792 12.574 ( -1.766 0.000 -0.167) 1.774 16.139 ( -1.139 0.000 0.286) 1.175 16.144 ( -1.195 0.000 -0.298) 1.231 16.280 ( 0.345 0.000 -0.243) 0.422 16.280 ( 0.320 0.000 -0.276) 0.423 16.331 ( 0.838 0.000 0.418) 0.937 16.335 ( 1.046 0.000 -0.034) 1.047 16.558 ( -1.902 0.000 1.162) 2.229 16.570 ( -1.182 0.000 -0.346) 1.231 17.673 ( 7.077 0.000 2.952) 7.668 17.760 ( 11.634 0.000 -6.961) 13.558 17.938 ( -0.345 0.000 5.418) 5.429 18.043 ( -0.352 0.000 -5.489) 5.501 ======================= Grid point 100 (23/30) ======================= q-point: ( 0.33 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.628 ( 8.318 0.000 -0.933) 8.370 0.645 ( 9.172 0.000 -2.199) 9.432 1.025 ( 4.339 0.000 11.246) 12.054 1.200 ( -3.170 0.000 -6.707) 7.419 1.205 ( -13.244 0.000 2.834) 13.544 1.263 ( -13.568 0.000 -1.490) 13.649 1.438 ( -0.278 0.000 1.014) 1.052 1.460 ( -1.211 0.000 0.926) 1.524 1.975 ( 25.680 0.000 1.482) 25.723 2.016 ( 18.411 0.000 -1.085) 18.443 2.061 ( 24.310 0.000 2.083) 24.399 2.080 ( 12.221 0.000 0.565) 12.234 2.278 ( -1.582 0.000 5.997) 6.202 2.302 ( 10.049 0.000 7.250) 12.391 2.319 ( 1.138 0.000 1.590) 1.955 2.338 ( 5.124 0.000 -3.684) 6.311 2.440 ( 8.385 0.000 -6.077) 10.356 2.452 ( -4.517 0.000 -8.681) 9.786 2.548 ( 0.032 0.000 3.602) 3.602 2.672 ( -3.329 0.000 -7.441) 8.152 2.814 ( 5.762 0.000 0.764) 5.813 2.835 ( 5.950 0.000 -1.797) 6.215 3.003 ( 5.614 0.000 4.114) 6.960 3.035 ( 4.536 0.000 2.215) 5.048 3.036 ( 6.348 0.000 -0.795) 6.398 3.098 ( 2.255 0.000 -2.650) 3.480 3.315 ( -3.093 0.000 0.531) 3.138 3.337 ( -3.069 0.000 -2.221) 3.789 3.567 ( 3.056 0.000 1.777) 3.536 3.584 ( 1.675 0.000 0.030) 1.675 3.845 ( -34.813 0.000 0.097) 34.813 3.849 ( -34.677 0.000 -0.394) 34.680 4.237 ( 2.391 0.000 1.388) 2.765 4.250 ( 2.332 0.000 0.068) 2.333 4.360 ( -1.469 0.000 3.300) 3.613 4.420 ( -5.040 0.000 -2.779) 5.755 4.486 ( -10.198 0.000 1.777) 10.352 4.505 ( -9.668 0.000 -0.173) 9.669 4.514 ( -8.997 0.000 0.117) 8.998 4.532 ( -11.879 0.000 -1.697) 12.000 6.188 ( 9.369 0.000 0.193) 9.371 6.191 ( 8.895 0.000 -0.131) 8.896 6.204 ( 8.639 0.000 0.029) 8.639 6.205 ( 8.497 0.000 0.039) 8.497 6.796 ( 20.282 0.000 1.103) 20.312 6.818 ( 20.501 0.000 -1.206) 20.537 6.915 ( -4.251 0.000 0.517) 4.283 6.919 ( -4.433 0.000 -0.054) 4.434 6.928 ( -4.418 0.000 0.210) 4.423 6.936 ( -4.916 0.000 -0.544) 4.946 7.488 ( -10.219 0.000 2.435) 10.505 7.546 ( -11.394 0.000 -3.723) 11.987 8.294 ( 0.468 0.000 0.182) 0.502 8.294 ( 0.367 0.000 0.167) 0.403 8.603 ( -0.927 0.000 0.033) 0.928 8.605 ( -0.826 0.000 -0.216) 0.854 9.512 ( 1.136 0.000 0.317) 1.179 9.517 ( 1.108 0.000 -0.195) 1.125 9.803 ( -1.378 0.000 0.225) 1.396 9.810 ( -1.779 0.000 -0.553) 1.863 10.766 ( -0.047 0.000 0.035) 0.058 10.767 ( -0.075 0.000 -0.031) 0.082 10.990 ( 0.421 0.000 0.107) 0.434 10.993 ( 0.330 0.000 -0.159) 0.367 11.051 ( 0.294 0.000 0.058) 0.299 11.052 ( 0.277 0.000 -0.063) 0.284 11.260 ( 1.533 0.000 0.057) 1.535 11.262 ( 1.433 0.000 -0.176) 1.444 12.371 ( 3.527 0.000 0.116) 3.529 12.373 ( 3.599 0.000 -0.115) 3.601 12.519 ( -3.179 0.000 0.182) 3.184 12.523 ( -3.171 0.000 -0.185) 3.177 16.116 ( -0.919 0.000 0.181) 0.936 16.119 ( -1.069 0.000 -0.188) 1.085 16.285 ( 0.175 0.000 -0.221) 0.282 16.285 ( 0.181 0.000 -0.250) 0.309 16.348 ( 0.696 0.000 0.477) 0.844 16.352 ( 0.550 0.000 0.019) 0.550 16.537 ( -0.244 0.000 0.846) 0.881 16.550 ( -0.735 0.000 -0.530) 0.906 17.808 ( 5.483 0.000 5.385) 7.686 17.916 ( 0.628 0.000 1.056) 1.229 17.944 ( 3.897 0.000 -3.498) 5.236 18.033 ( -0.723 0.000 -5.618) 5.665 ======================= Grid point 101 (24/30) ======================= q-point: (-0.50 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.769 ( -1.752 0.000 -1.055) 2.045 0.769 ( 1.752 0.000 -1.055) 2.045 1.048 ( -2.949 0.000 -1.285) 3.217 1.048 ( 2.949 0.000 -1.285) 3.217 1.122 ( -4.569 0.000 4.109) 6.145 1.122 ( 4.569 0.000 4.109) 6.145 1.440 ( -0.580 0.000 -0.032) 0.581 1.440 ( 0.580 0.000 -0.032) 0.581 2.146 ( -3.240 0.000 8.340) 8.947 2.146 ( 3.240 0.000 8.340) 8.947 2.193 ( -6.279 0.000 3.770) 7.324 2.193 ( 6.279 0.000 3.770) 7.324 2.339 ( -1.331 0.000 -4.601) 4.790 2.339 ( 1.331 0.000 -4.601) 4.790 2.379 ( -3.753 0.000 -6.707) 7.686 2.379 ( 3.753 0.000 -6.707) 7.686 2.566 ( -3.042 0.000 -2.481) 3.926 2.566 ( 3.042 0.000 -2.481) 3.926 2.873 ( -0.792 0.000 0.216) 0.821 2.873 ( 0.792 0.000 0.216) 0.821 2.979 ( -30.176 0.000 0.276) 30.177 2.979 ( 30.176 0.000 0.276) 30.177 2.984 ( -34.492 0.000 -0.132) 34.493 2.984 ( 34.492 0.000 -0.132) 34.493 3.100 ( -0.491 0.000 0.997) 1.112 3.100 ( 0.491 0.000 0.997) 1.112 3.142 ( -0.370 0.000 -0.206) 0.423 3.142 ( 0.370 0.000 -0.206) 0.423 3.394 ( -0.170 0.000 -1.254) 1.265 3.394 ( 0.170 0.000 -1.254) 1.265 3.625 ( -0.483 0.000 0.886) 1.009 3.625 ( 0.483 0.000 0.886) 1.009 4.265 ( -0.391 0.000 1.178) 1.241 4.265 ( 0.391 0.000 1.178) 1.241 4.328 ( -0.052 0.000 -0.071) 0.088 4.328 ( 0.052 0.000 -0.071) 0.088 4.392 ( -1.068 0.000 0.813) 1.342 4.392 ( 1.068 0.000 0.813) 1.342 4.417 ( -1.427 0.000 -1.152) 1.834 4.417 ( 1.427 0.000 -1.152) 1.834 6.295 ( -0.135 0.000 0.069) 0.152 6.295 ( 0.135 0.000 0.069) 0.152 6.304 ( -0.160 0.000 0.004) 0.160 6.304 ( 0.160 0.000 0.004) 0.160 6.864 ( -0.486 0.000 -0.033) 0.488 6.864 ( 0.486 0.000 -0.033) 0.488 6.865 ( -0.122 0.000 0.006) 0.122 6.865 ( 0.122 0.000 0.006) 0.122 7.153 ( -4.903 0.000 0.339) 4.914 7.153 ( 4.903 0.000 0.339) 4.914 7.274 ( -5.826 0.000 -0.634) 5.861 7.274 ( 5.827 0.000 -0.634) 5.861 8.298 ( -0.012 0.000 0.175) 0.175 8.298 ( 0.012 0.000 0.175) 0.175 8.595 ( -0.119 0.000 -0.096) 0.153 8.595 ( 0.119 0.000 -0.096) 0.153 9.528 ( -0.187 0.000 0.120) 0.222 9.528 ( 0.187 0.000 0.120) 0.222 9.789 ( -0.190 0.000 -0.206) 0.280 9.789 ( 0.190 0.000 -0.206) 0.280 10.766 ( -0.017 0.000 0.002) 0.017 10.766 ( 0.017 0.000 0.002) 0.017 10.995 ( -0.070 0.000 -0.008) 0.071 10.995 ( 0.070 0.000 -0.008) 0.071 11.054 ( -0.040 0.000 -0.002) 0.040 11.054 ( 0.040 0.000 -0.002) 0.040 11.277 ( -0.051 0.000 -0.032) 0.061 11.277 ( 0.051 0.000 -0.032) 0.061 12.447 ( -3.849 0.000 0.169) 3.852 12.447 ( 3.849 0.000 0.169) 3.852 12.451 ( -3.881 0.000 -0.174) 3.885 12.451 ( 3.881 0.000 -0.174) 3.885 16.107 ( -0.095 0.000 0.000) 0.095 16.107 ( 0.095 0.000 0.000) 0.095 16.287 ( -0.013 0.000 -0.222) 0.222 16.287 ( 0.013 0.000 -0.222) 0.222 16.356 ( -0.125 0.000 0.294) 0.319 16.356 ( 0.125 0.000 0.294) 0.319 16.540 ( -0.357 0.000 0.021) 0.358 16.540 ( 0.357 0.000 0.021) 0.358 17.887 ( -2.555 0.000 5.303) 5.887 17.887 ( 2.555 0.000 5.303) 5.887 18.009 ( -1.936 0.000 -6.091) 6.391 18.009 ( 1.936 0.000 -6.091) 6.391 ======================= Grid point 106 (25/30) ======================= q-point: ( 0.17 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.386 ( 1.540 1.540 4.583) 5.074 0.612 ( 6.495 6.495 -0.519) 9.200 0.663 ( 0.561 0.561 -6.877) 6.923 0.991 ( 2.495 2.495 14.493) 14.917 1.250 ( -1.148 -1.148 -8.702) 8.852 1.392 ( -8.857 -8.857 2.624) 12.798 1.445 ( -0.168 -0.168 2.580) 2.591 1.474 ( -7.617 -7.617 -4.062) 11.512 1.546 ( 0.651 0.651 5.628) 5.703 1.899 ( 5.822 5.822 -2.038) 8.482 1.994 ( 2.376 2.376 -3.430) 4.802 2.010 ( 31.991 31.991 -0.504) 45.245 2.180 ( 1.095 1.095 0.810) 1.747 2.253 ( 3.751 3.751 -0.161) 5.307 2.284 ( 1.546 1.546 6.946) 7.282 2.358 ( -3.118 -3.118 5.944) 7.401 2.430 ( 8.185 8.185 3.111) 11.986 2.477 ( -2.585 -2.585 -3.855) 5.313 2.543 ( 4.873 4.873 -3.777) 7.858 2.570 ( -1.109 -1.109 -5.832) 6.039 2.718 ( 2.913 2.913 -2.934) 5.058 2.831 ( 7.527 7.527 -2.879) 11.027 2.911 ( -0.370 -0.370 3.389) 3.429 3.011 ( -0.538 -0.538 -1.559) 1.735 3.016 ( 3.713 3.713 0.561) 5.281 3.066 ( 4.920 4.920 -0.273) 6.964 3.289 ( -2.041 -2.041 -0.038) 2.887 3.425 ( 2.576 2.576 0.754) 3.720 3.455 ( -7.399 -7.399 -0.773) 10.492 3.690 ( 1.701 1.701 1.580) 2.877 3.846 ( -34.622 -34.622 -0.118) 48.963 4.191 ( 2.136 2.136 0.028) 3.021 4.223 ( 2.078 2.078 0.812) 3.049 4.369 ( -1.693 -1.693 4.347) 4.963 4.452 ( -3.446 -3.446 -3.164) 5.811 4.520 ( -12.122 -12.122 0.496) 17.150 4.521 ( -7.236 -7.236 -0.487) 10.244 4.801 ( 0.780 0.780 -0.022) 1.103 4.832 ( -0.075 -0.075 0.020) 0.108 4.865 ( -1.291 -1.291 -0.098) 1.828 5.896 ( 0.524 0.524 0.047) 0.742 5.910 ( -0.009 -0.009 -0.057) 0.058 6.165 ( 1.869 1.869 -0.141) 2.648 6.188 ( 9.172 9.172 0.014) 12.972 6.218 ( 6.595 6.595 0.300) 9.331 6.786 ( 19.105 19.105 -0.014) 27.019 6.923 ( -4.137 -4.137 0.021) 5.850 6.923 ( -5.162 -5.162 0.220) 7.303 7.047 ( 0.417 0.417 0.074) 0.594 7.059 ( -0.388 -0.388 -0.096) 0.556 7.593 ( -8.151 -8.151 -2.205) 11.736 7.613 ( -0.079 -0.079 0.002) 0.112 8.270 ( 0.130 0.130 0.025) 0.185 8.299 ( 0.666 0.666 0.187) 0.960 8.608 ( -1.304 -1.304 0.018) 1.844 8.616 ( -1.085 -1.085 -0.041) 1.535 9.484 ( -0.196 -0.196 0.053) 0.282 9.520 ( 1.392 1.392 -0.126) 1.972 9.799 ( -1.731 -1.731 -0.071) 2.449 9.864 ( 0.107 0.107 -0.175) 0.232 10.767 ( -0.048 -0.048 0.050) 0.084 10.768 ( -0.051 -0.051 -0.042) 0.083 10.978 ( 0.153 0.153 0.006) 0.217 10.991 ( 0.324 0.324 -0.095) 0.468 11.049 ( 0.528 0.528 -0.018) 0.747 11.051 ( 0.588 0.588 -0.002) 0.831 11.243 ( 1.497 1.497 -0.001) 2.118 11.244 ( 1.432 1.432 -0.178) 2.033 12.294 ( 0.167 0.167 0.007) 0.236 12.369 ( 3.456 3.456 0.003) 4.888 12.524 ( -3.023 -3.023 0.002) 4.275 12.588 ( -0.092 -0.092 -0.012) 0.131 16.122 ( -1.370 -1.370 0.173) 1.945 16.129 ( -1.327 -1.327 -0.177) 1.885 16.279 ( 0.078 0.078 -0.260) 0.282 16.285 ( 0.226 0.226 -0.247) 0.404 16.336 ( 0.754 0.754 0.307) 1.110 16.353 ( 1.109 1.109 0.082) 1.571 16.547 ( -0.618 -0.618 1.208) 1.490 16.563 ( -0.609 -0.609 -0.498) 0.995 17.583 ( -0.378 -0.378 -0.054) 0.537 17.887 ( -3.921 -3.921 2.813) 6.218 17.984 ( 10.740 10.740 -3.784) 15.653 18.077 ( 2.306 2.306 -2.940) 4.391 ======================= Grid point 107 (26/30) ======================= q-point: ( 0.33 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.535 ( 9.988 -3.140 -2.390) 10.739 0.743 ( 6.294 5.122 -0.093) 8.115 1.037 ( 8.643 -9.572 2.488) 13.135 1.068 ( 5.119 -9.606 3.237) 11.356 1.204 ( -3.736 -1.326 -1.533) 4.250 1.213 ( -6.060 -3.810 0.288) 7.165 1.330 ( 9.545 -15.988 -2.757) 18.823 1.479 ( 5.027 -1.021 1.679) 5.398 1.548 ( -0.922 5.617 4.371) 7.177 2.008 ( 5.680 -0.959 1.445) 5.939 2.053 ( 4.624 -1.469 2.141) 5.303 2.206 ( -0.295 -0.438 4.273) 4.306 2.245 ( 2.759 -2.080 1.886) 3.936 2.286 ( -2.595 -2.439 4.218) 5.520 2.305 ( 0.434 -1.617 -0.440) 1.731 2.427 ( -2.170 -0.996 -5.668) 6.151 2.453 ( 1.223 5.749 -7.001) 9.141 2.490 ( 0.547 -2.383 -1.089) 2.677 2.656 ( 2.925 -2.028 -4.621) 5.833 2.746 ( 4.573 -2.129 -0.448) 5.064 2.874 ( -3.299 -5.014 1.176) 6.116 2.953 ( 11.845 12.547 1.494) 17.319 2.969 ( -6.446 -6.216 -0.315) 8.961 2.982 ( 13.185 13.492 -1.288) 18.909 3.085 ( -16.078 -16.722 0.099) 23.198 3.104 ( 3.516 0.014 -0.190) 3.521 3.165 ( 2.778 3.879 0.673) 4.818 3.264 ( -0.792 -2.323 -0.400) 2.487 3.403 ( -1.281 -0.674 -1.852) 2.351 3.493 ( 4.089 -0.199 0.992) 4.213 3.719 ( -0.805 4.579 1.545) 4.899 4.245 ( 2.649 0.887 0.814) 2.910 4.261 ( 1.609 1.333 0.455) 2.138 4.334 ( -1.445 -0.226 1.454) 2.063 4.352 ( -0.545 -1.362 -0.217) 1.483 4.388 ( -1.802 -0.255 1.093) 2.123 4.441 ( -3.417 -0.397 -2.174) 4.070 4.507 ( -24.419 25.400 -0.003) 35.234 4.716 ( -10.112 9.907 0.058) 14.156 4.722 ( -11.510 9.175 -0.114) 14.719 6.008 ( 8.504 -8.683 -0.002) 12.154 6.010 ( 9.285 -8.407 -0.001) 12.525 6.290 ( 0.549 -1.570 -0.015) 1.663 6.302 ( 0.676 0.507 0.018) 0.845 6.424 ( 19.058 -17.503 0.118) 25.876 6.863 ( 0.292 0.201 0.038) 0.357 6.871 ( 0.116 0.485 0.010) 0.498 7.016 ( -3.529 3.540 -0.059) 4.999 7.018 ( -3.228 3.909 0.020) 5.069 7.132 ( 12.534 11.446 -0.119) 16.974 7.324 ( -14.980 -11.668 -0.471) 18.994 7.586 ( -3.955 1.747 -0.310) 4.335 8.280 ( 0.689 -0.464 0.077) 0.834 8.304 ( -0.203 0.099 0.232) 0.324 8.583 ( -0.903 -1.532 -0.033) 1.778 8.592 ( -1.081 -1.294 -0.047) 1.686 9.487 ( 0.575 -1.085 0.071) 1.230 9.531 ( -0.531 -0.342 0.003) 0.631 9.786 ( 0.609 0.501 -0.249) 0.827 9.850 ( -1.366 1.785 -0.132) 2.251 10.766 ( -0.031 -0.016 0.025) 0.043 10.767 ( -0.057 -0.006 -0.017) 0.060 10.984 ( 0.374 -0.260 0.006) 0.456 10.994 ( -0.012 -0.112 -0.040) 0.119 11.059 ( 0.408 0.709 0.010) 0.818 11.061 ( 0.359 0.762 -0.016) 0.843 11.275 ( 1.432 1.340 -0.022) 1.961 11.276 ( 1.428 1.305 -0.074) 1.936 12.319 ( 2.248 -1.867 0.005) 2.922 12.445 ( 3.822 3.709 -0.005) 5.326 12.454 ( -3.760 -3.572 -0.001) 5.186 12.568 ( -1.839 1.638 -0.011) 2.463 16.095 ( -1.039 -1.703 0.084) 1.997 16.101 ( -1.234 -1.629 -0.088) 2.046 16.281 ( 0.132 -0.194 -0.251) 0.344 16.287 ( -0.043 -0.045 -0.215) 0.224 16.354 ( 0.850 0.761 0.329) 1.188 16.368 ( 0.335 1.073 0.201) 1.142 16.541 ( 0.039 0.365 0.698) 0.789 16.553 ( -0.401 0.218 -0.445) 0.638 17.634 ( 4.066 -7.906 0.365) 8.897 17.803 ( -4.214 -7.881 1.473) 9.057 18.117 ( 2.123 5.715 -1.752) 6.344 18.121 ( 2.689 7.511 -2.294) 8.301 ======================= Grid point 108 (27/30) ======================= q-point: (-0.50 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.749 ( -8.790 -1.152 -1.781) 9.043 0.749 ( 8.790 -1.152 -1.781) 9.043 1.039 ( -5.784 -1.007 -0.321) 5.880 1.039 ( 5.784 -1.007 -0.321) 5.880 1.132 ( -3.911 0.780 2.100) 4.507 1.132 ( 3.911 0.780 2.100) 4.507 1.500 ( -2.952 5.069 2.478) 6.368 1.500 ( 2.952 5.069 2.478) 6.368 2.007 ( -20.522 -23.179 0.550) 30.963 2.007 ( 20.522 -23.179 0.550) 30.963 2.159 ( -3.484 -3.919 6.480) 8.336 2.159 ( 3.484 -3.919 6.480) 8.336 2.263 ( -11.807 -14.265 5.083) 19.203 2.263 ( 11.807 -14.265 5.083) 19.203 2.312 ( -3.590 -3.059 -4.493) 6.514 2.312 ( 3.590 -3.059 -4.493) 6.514 2.419 ( -3.734 -5.377 -7.493) 9.950 2.419 ( 3.734 -5.377 -7.493) 9.950 2.592 ( -5.342 3.445 -2.586) 6.862 2.592 ( 5.342 3.445 -2.586) 6.862 2.878 ( -3.543 -1.047 0.211) 3.701 2.878 ( 3.543 -1.047 0.211) 3.701 2.995 ( -4.210 -6.712 -0.004) 7.923 2.995 ( 4.210 -6.712 -0.004) 7.923 3.165 ( -2.164 2.105 1.126) 3.222 3.165 ( 2.164 2.105 1.126) 3.222 3.253 ( -0.609 -1.255 -1.735) 2.226 3.253 ( 0.609 -1.255 -1.735) 2.226 3.617 ( -7.144 -0.219 1.738) 7.356 3.617 ( 7.144 -0.219 1.738) 7.356 3.847 ( -34.622 34.650 -0.611) 48.986 3.847 ( 34.622 34.650 -0.611) 48.986 4.279 ( -0.780 1.232 1.243) 1.916 4.279 ( 0.780 1.232 1.243) 1.916 4.375 ( -1.577 0.346 -0.432) 1.671 4.375 ( 1.577 0.346 -0.432) 1.671 4.475 ( -10.251 8.552 -0.287) 13.353 4.475 ( 10.251 8.552 -0.287) 13.353 4.496 ( -9.522 9.568 0.119) 13.499 4.496 ( 9.522 9.568 0.119) 13.499 6.191 ( -7.265 -8.802 -0.009) 11.412 6.191 ( 7.265 -8.802 -0.009) 11.412 6.209 ( -7.592 -8.347 0.041) 11.283 6.209 ( 7.592 -8.347 0.041) 11.283 6.862 ( -21.128 -17.823 -0.186) 27.642 6.862 ( 21.128 -17.823 -0.186) 27.642 6.923 ( -0.696 4.279 -0.053) 4.335 6.923 ( 0.696 4.279 -0.053) 4.335 6.940 ( -1.126 4.415 0.133) 4.558 6.940 ( 1.126 4.415 0.133) 4.558 7.437 ( -10.653 7.852 -0.099) 13.234 7.437 ( 10.653 7.852 -0.099) 13.234 8.294 ( -0.654 -0.345 0.148) 0.754 8.294 ( 0.654 -0.345 0.148) 0.754 8.577 ( -0.307 -1.530 -0.054) 1.562 8.577 ( 0.307 -1.530 -0.054) 1.562 9.508 ( -1.371 -1.648 0.071) 2.145 9.508 ( 1.371 -1.648 0.071) 2.145 9.815 ( -1.878 2.175 -0.184) 2.880 9.815 ( 1.878 2.175 -0.184) 2.880 10.766 ( -0.024 0.004 0.005) 0.025 10.766 ( 0.024 0.004 0.005) 0.025 10.991 ( -0.259 -0.350 -0.007) 0.435 10.991 ( 0.259 -0.350 -0.007) 0.435 11.064 ( -0.048 0.822 -0.001) 0.823 11.064 ( 0.048 0.822 -0.001) 0.823 11.291 ( -0.048 1.281 -0.027) 1.282 11.291 ( 0.048 1.281 -0.027) 1.282 12.379 ( -3.547 -3.216 0.002) 4.788 12.379 ( 3.547 -3.216 0.002) 4.788 12.517 ( -3.195 3.017 -0.009) 4.395 12.517 ( 3.195 3.017 -0.009) 4.395 16.086 ( -0.152 -1.806 -0.000) 1.812 16.086 ( 0.152 -1.806 -0.000) 1.812 16.285 ( -0.164 -0.238 -0.227) 0.367 16.285 ( 0.164 -0.238 -0.227) 0.367 16.367 ( -0.375 0.898 0.301) 1.019 16.367 ( 0.375 0.898 0.301) 1.019 16.546 ( -0.318 0.539 0.029) 0.626 16.546 ( 0.318 0.539 0.029) 0.626 17.718 ( -4.176 -9.715 0.878) 10.611 17.718 ( 4.176 -9.715 0.878) 10.611 18.141 ( -0.424 6.439 -1.560) 6.639 18.141 ( 0.424 6.439 -1.560) 6.639 ======================= Grid point 114 (28/30) ======================= q-point: ( 0.33 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.552 ( 6.465 6.465 0.288) 9.147 0.674 ( 0.701 0.701 -5.553) 5.641 0.860 ( 5.847 5.847 0.052) 8.269 1.072 ( -7.660 -7.660 1.298) 10.910 1.094 ( 1.985 1.985 3.198) 4.255 1.164 ( -5.782 -5.782 -3.321) 8.826 1.184 ( -1.562 -1.562 0.243) 2.223 1.539 ( 4.282 4.282 4.441) 7.509 1.642 ( 2.205 2.205 7.583) 8.199 1.950 ( -13.800 -13.800 -1.720) 19.592 2.030 ( 0.443 0.443 3.870) 3.921 2.167 ( -2.927 -2.927 0.349) 4.155 2.183 ( -5.589 -5.589 9.197) 12.127 2.221 ( -13.629 -13.629 4.118) 19.709 2.299 ( 0.619 0.619 -2.950) 3.077 2.300 ( -9.388 -9.388 -3.675) 13.775 2.329 ( -5.001 -5.001 -6.912) 9.889 2.507 ( -2.648 -2.648 0.230) 3.752 2.551 ( 2.975 2.975 -6.552) 7.787 2.609 ( 4.520 4.520 -3.140) 7.122 2.746 ( -0.188 -0.188 -1.799) 1.818 2.912 ( -0.212 -0.212 0.862) 0.913 2.948 ( -6.914 -6.914 -1.067) 9.836 2.956 ( -1.390 -1.390 1.336) 2.376 3.121 ( 1.687 1.687 -1.193) 2.668 3.219 ( 2.569 2.569 1.946) 4.122 3.228 ( -2.031 -2.031 -2.944) 4.114 3.255 ( 0.830 0.830 0.041) 1.175 3.530 ( 3.085 3.085 1.406) 4.584 3.705 ( -2.649 -2.649 3.308) 4.998 3.849 ( 33.358 33.358 -1.497) 47.199 4.271 ( 1.591 1.591 0.313) 2.272 4.295 ( 1.722 1.722 0.569) 2.501 4.344 ( -0.446 -0.446 2.396) 2.477 4.393 ( -1.592 -1.592 -2.420) 3.305 4.447 ( 10.417 10.417 -0.065) 14.732 4.490 ( 9.328 9.328 0.068) 13.193 4.817 ( -1.004 -1.004 -0.067) 1.422 4.830 ( -0.006 -0.006 0.024) 0.025 4.836 ( 0.825 0.825 -0.132) 1.174 5.907 ( -0.126 -0.126 -0.044) 0.183 5.917 ( 0.419 0.419 0.017) 0.593 6.149 ( -3.696 -3.696 -0.364) 5.239 6.212 ( -8.289 -8.289 0.023) 11.723 6.223 ( -4.939 -4.939 0.419) 6.997 6.900 ( -21.156 -21.156 -0.396) 29.922 6.929 ( 4.829 4.829 -0.021) 6.829 6.940 ( 5.100 5.100 0.013) 7.212 7.062 ( -0.388 -0.388 0.150) 0.569 7.066 ( 0.209 0.209 -0.050) 0.300 7.409 ( 9.520 9.520 -0.001) 13.463 7.605 ( -0.310 -0.310 0.011) 0.438 8.278 ( 0.214 0.214 0.059) 0.308 8.299 ( -0.509 -0.509 0.179) 0.742 8.554 ( -1.103 -1.103 -0.010) 1.560 8.563 ( -1.338 -1.338 -0.011) 1.893 9.471 ( -0.400 -0.400 0.048) 0.568 9.504 ( -1.794 -1.794 0.001) 2.536 9.819 ( 2.172 2.172 -0.233) 3.080 9.871 ( 0.189 0.189 -0.113) 0.290 10.766 ( -0.003 -0.003 0.016) 0.017 10.766 ( -0.024 -0.024 0.001) 0.034 10.982 ( 0.021 0.021 -0.000) 0.029 10.989 ( -0.271 -0.271 -0.015) 0.383 11.073 ( 0.565 0.565 -0.003) 0.799 11.075 ( 0.513 0.513 0.002) 0.726 11.304 ( 1.354 1.354 -0.045) 1.916 11.306 ( 1.340 1.340 -0.006) 1.895 12.301 ( 0.173 0.173 0.005) 0.245 12.383 ( -3.371 -3.371 -0.003) 4.768 12.515 ( 3.123 3.123 -0.007) 4.417 12.585 ( -0.074 -0.074 -0.011) 0.105 16.062 ( -1.343 -1.343 0.035) 1.899 16.066 ( -1.498 -1.498 -0.038) 2.119 16.278 ( -0.090 -0.090 -0.263) 0.292 16.283 ( -0.260 -0.260 -0.222) 0.430 16.372 ( 0.816 0.816 0.337) 1.202 16.384 ( 0.388 0.388 0.285) 0.619 16.550 ( 0.461 0.461 0.342) 0.737 16.557 ( 0.171 0.171 -0.214) 0.323 17.543 ( -1.399 -1.399 -0.085) 1.981 17.656 ( -6.241 -6.241 0.460) 8.838 18.188 ( 2.480 2.480 -0.730) 3.582 18.222 ( 1.921 1.921 -0.999) 2.895 ======================= Grid point 115 (29/30) ======================= q-point: (-0.50 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.747 ( -8.779 0.887 -2.537) 9.181 0.747 ( 8.779 0.887 -2.537) 9.181 1.015 ( -8.314 -1.410 -0.525) 8.449 1.015 ( 8.314 -1.410 -0.525) 8.449 1.136 ( -1.120 -1.762 1.026) 2.326 1.136 ( 1.120 -1.762 1.026) 2.326 1.282 ( -32.461 -33.453 -0.366) 46.615 1.282 ( 32.461 -33.453 -0.366) 46.615 1.628 ( -2.988 4.325 6.671) 8.493 1.628 ( 2.988 4.325 6.671) 8.493 2.078 ( -4.120 -2.986 6.130) 7.967 2.078 ( 4.121 -2.986 6.130) 7.967 2.151 ( -2.591 -2.187 2.759) 4.371 2.151 ( 2.591 -2.187 2.759) 4.371 2.265 ( -0.819 -5.634 -6.686) 8.781 2.265 ( 0.819 -5.634 -6.686) 8.781 2.378 ( -5.756 3.197 -3.072) 7.265 2.378 ( 5.756 3.197 -3.072) 7.265 2.681 ( -2.089 3.256 -2.334) 4.518 2.681 ( 2.089 3.256 -2.334) 4.518 2.764 ( -7.726 -7.938 -1.750) 11.214 2.764 ( 7.726 -7.938 -1.750) 11.214 2.927 ( -1.190 -0.548 0.817) 1.544 2.927 ( 1.190 -0.548 0.817) 1.544 3.168 ( -2.936 -1.829 -2.243) 4.122 3.168 ( 2.936 -1.829 -2.243) 4.122 3.261 ( -0.840 2.494 1.138) 2.867 3.261 ( 0.840 2.494 1.138) 2.867 3.609 ( -4.784 -0.413 2.035) 5.215 3.609 ( 4.784 -0.413 2.035) 5.215 4.291 ( -0.925 1.866 0.751) 2.214 4.291 ( 0.925 1.866 0.751) 2.214 4.351 ( -2.017 -0.586 -0.668) 2.204 4.351 ( 2.017 -0.586 -0.668) 2.204 4.524 ( -26.308 26.835 -0.060) 37.580 4.524 ( 26.308 26.835 -0.060) 37.580 4.681 ( -9.312 9.909 -0.114) 13.599 4.681 ( 9.312 9.909 -0.114) 13.599 4.714 ( -8.833 10.065 0.063) 13.391 4.714 ( 8.833 10.065 0.063) 13.391 6.001 ( -7.815 -8.574 -0.053) 11.602 6.001 ( 7.815 -8.574 -0.053) 11.602 6.025 ( -8.444 -8.528 0.027) 12.001 6.025 ( 8.444 -8.528 0.027) 12.001 6.445 ( -21.267 -20.540 -0.055) 29.567 6.445 ( 21.267 -20.540 -0.055) 29.567 7.020 ( -2.515 3.911 -0.015) 4.650 7.020 ( 2.515 3.911 -0.015) 4.650 7.035 ( -2.388 3.744 0.078) 4.441 7.035 ( 2.388 3.744 0.078) 4.441 7.556 ( -4.849 3.979 -0.007) 6.272 7.556 ( 4.849 3.979 -0.007) 6.272 8.287 ( -0.603 -0.332 0.102) 0.696 8.287 ( 0.603 -0.332 0.102) 0.696 8.545 ( -0.298 -1.344 -0.010) 1.377 8.545 ( 0.298 -1.344 -0.010) 1.377 9.475 ( -0.871 -1.331 0.022) 1.591 9.475 ( 0.871 -1.331 0.022) 1.591 9.857 ( -1.433 1.691 -0.147) 2.221 9.857 ( 1.433 1.691 -0.147) 2.221 10.766 ( -0.023 0.000 0.010) 0.025 10.766 ( 0.023 0.000 0.010) 0.025 10.984 ( -0.205 -0.256 -0.005) 0.328 10.984 ( 0.205 -0.256 -0.005) 0.328 11.080 ( -0.054 0.608 0.001) 0.610 11.080 ( 0.054 0.608 0.001) 0.610 11.320 ( -0.050 1.316 -0.015) 1.317 11.320 ( 0.050 1.316 -0.015) 1.317 12.325 ( -2.155 -1.947 0.001) 2.905 12.325 ( 2.155 -1.947 0.001) 2.905 12.565 ( -1.792 1.712 -0.010) 2.478 12.565 ( 1.792 1.712 -0.010) 2.478 16.049 ( -0.132 -1.555 -0.001) 1.560 16.049 ( 0.132 -1.555 -0.001) 1.560 16.279 ( -0.153 -0.272 -0.250) 0.400 16.279 ( 0.153 -0.272 -0.250) 0.400 16.384 ( -0.339 0.620 0.333) 0.781 16.384 ( 0.339 0.620 0.333) 0.781 16.557 ( -0.196 0.502 0.037) 0.540 16.557 ( 0.196 0.502 0.037) 0.540 17.562 ( -2.959 -5.436 0.062) 6.189 17.562 ( 2.959 -5.436 0.062) 6.189 18.224 ( -1.117 2.095 -0.555) 2.438 18.224 ( 1.117 2.095 -0.555) 2.438 ======================= Grid point 125 (30/30) ======================= q-point: (-0.50 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.31e-04 4.31e-04 4.31e-04 4.31e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.783 ( -0.000 -0.000 -2.637) 2.637 0.783 ( 0.000 0.000 -2.637) 2.637 0.786 ( -0.000 -0.000 -0.836) 0.836 0.786 ( 0.000 0.000 -0.836) 0.836 1.011 ( -0.000 -0.000 -1.277) 1.277 1.011 ( 0.000 0.000 -1.277) 1.277 1.146 ( 0.000 0.000 1.436) 1.436 1.146 ( 0.000 0.000 1.436) 1.436 1.683 ( 0.000 0.000 10.315) 10.315 1.683 ( 0.000 0.000 10.315) 10.315 2.046 ( 0.000 0.000 4.793) 4.793 2.046 ( 0.000 0.000 4.793) 4.793 2.146 ( -0.000 -0.000 0.838) 0.838 2.146 ( 0.000 0.000 0.838) 0.838 2.172 ( 0.000 0.000 -7.229) 7.229 2.172 ( 0.000 0.000 -7.229) 7.229 2.452 ( -0.000 -0.000 0.174) 0.174 2.452 ( -0.000 -0.000 0.174) 0.174 2.620 ( 0.000 0.000 -4.536) 4.536 2.620 ( 0.000 0.000 -4.536) 4.536 2.741 ( 0.000 0.000 -1.637) 1.637 2.741 ( 0.000 0.000 -1.637) 1.637 2.925 ( 0.000 0.000 0.470) 0.470 2.925 ( 0.000 0.000 0.470) 0.470 3.143 ( 0.000 0.000 -2.495) 2.495 3.143 ( 0.000 0.000 -2.495) 2.495 3.294 ( -0.000 -0.000 1.402) 1.402 3.294 ( 0.000 0.000 1.403) 1.403 3.604 ( 0.000 0.000 2.166) 2.166 3.604 ( 0.000 0.000 2.166) 2.166 4.313 ( -0.000 -0.000 0.224) 0.224 4.313 ( 0.000 0.000 0.224) 0.224 4.332 ( 0.000 0.000 -0.121) 0.121 4.332 ( 0.000 0.000 -0.121) 0.121 4.794 ( 0.000 0.000 -0.087) 0.087 4.794 ( 0.000 0.000 -0.087) 0.087 4.829 ( 0.000 0.000 0.064) 0.064 4.829 ( 0.000 0.000 0.064) 0.064 4.855 ( 0.000 0.000 -0.275) 0.275 4.855 ( 0.000 0.000 -0.275) 0.275 5.904 ( 0.000 0.000 -0.035) 0.035 5.904 ( 0.000 0.000 -0.035) 0.035 5.926 ( 0.000 0.000 0.011) 0.011 5.926 ( 0.000 0.000 0.011) 0.011 6.186 ( 0.000 0.000 0.036) 0.036 6.186 ( 0.000 0.000 0.036) 0.036 7.061 ( 0.000 0.000 0.046) 0.046 7.061 ( 0.000 0.000 0.046) 0.046 7.075 ( 0.000 0.000 0.038) 0.038 7.075 ( 0.000 0.000 0.038) 0.038 7.596 ( 0.000 0.000 -0.014) 0.014 7.596 ( 0.000 0.000 -0.014) 0.014 8.283 ( 0.000 0.000 0.083) 0.083 8.283 ( 0.000 0.000 0.083) 0.083 8.531 ( 0.000 0.000 -0.000) 0.000 8.531 ( 0.000 0.000 -0.000) 0.000 9.461 ( 0.000 0.000 0.010) 0.010 9.461 ( 0.000 0.000 0.010) 0.010 9.875 ( 0.000 0.000 -0.129) 0.129 9.875 ( 0.000 0.000 -0.129) 0.129 10.766 ( 0.000 0.000 0.013) 0.013 10.766 ( 0.000 0.000 0.013) 0.013 10.982 ( 0.000 0.000 -0.004) 0.004 10.982 ( 0.000 0.000 -0.004) 0.004 11.086 ( 0.000 0.000 0.001) 0.001 11.086 ( 0.000 0.000 0.001) 0.001 11.335 ( 0.000 0.000 -0.010) 0.010 11.335 ( 0.000 0.000 -0.010) 0.010 12.305 ( 0.000 0.000 0.001) 0.001 12.305 ( 0.000 0.000 0.001) 0.001 12.583 ( 0.000 0.000 -0.009) 0.009 12.583 ( 0.000 0.000 -0.009) 0.009 16.032 ( 0.000 0.000 -0.001) 0.001 16.032 ( 0.000 0.000 -0.001) 0.001 16.276 ( 0.000 0.000 -0.264) 0.264 16.276 ( 0.000 0.000 -0.264) 0.264 16.390 ( 0.000 0.000 0.354) 0.354 16.390 ( 0.000 0.000 0.354) 0.354 16.563 ( 0.000 0.000 0.039) 0.039 16.563 ( 0.000 0.000 0.039) 0.039 17.506 ( 0.000 0.000 -0.103) 0.103 17.506 ( 0.000 0.000 -0.103) 0.103 18.242 ( 0.000 0.000 -0.303) 0.303 18.242 ( 0.000 0.000 -0.303) 0.303 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/15120 10.0 16.731 16.731 16.411 -0.000 -0.000 0.000 3/15120 20.0 7.940 7.940 5.697 -0.000 -0.000 0.000 3/15120 30.0 5.097 5.097 2.921 -0.000 -0.000 0.000 3/15120 40.0 3.896 3.896 1.876 -0.000 -0.000 0.000 3/15120 50.0 3.296 3.296 1.370 -0.000 -0.000 0.000 3/15120 60.0 2.938 2.938 1.080 -0.000 -0.000 0.000 3/15120 70.0 2.688 2.688 0.893 -0.000 -0.000 0.000 3/15120 80.0 2.491 2.491 0.763 -0.000 -0.000 0.000 3/15120 90.0 2.326 2.326 0.667 -0.000 -0.000 0.000 3/15120 100.0 2.181 2.181 0.595 -0.000 -0.000 0.000 3/15120 110.0 2.052 2.052 0.537 -0.000 -0.000 0.000 3/15120 120.0 1.937 1.937 0.491 -0.000 -0.000 0.000 3/15120 130.0 1.834 1.834 0.454 -0.000 -0.000 0.000 3/15120 140.0 1.740 1.740 0.422 -0.000 -0.000 0.000 3/15120 150.0 1.656 1.656 0.396 -0.000 -0.000 0.000 3/15120 160.0 1.579 1.579 0.374 -0.000 -0.000 0.000 3/15120 170.0 1.509 1.509 0.354 -0.000 -0.000 0.000 3/15120 180.0 1.445 1.445 0.338 -0.000 -0.000 0.000 3/15120 190.0 1.386 1.386 0.323 -0.000 -0.000 0.000 3/15120 200.0 1.332 1.332 0.310 -0.000 -0.000 0.000 3/15120 210.0 1.282 1.282 0.298 -0.000 -0.000 0.000 3/15120 220.0 1.235 1.235 0.287 -0.000 -0.000 0.000 3/15120 230.0 1.192 1.192 0.278 -0.000 -0.000 0.000 3/15120 240.0 1.152 1.152 0.269 -0.000 -0.000 0.000 3/15120 250.0 1.114 1.114 0.260 -0.000 -0.000 0.000 3/15120 260.0 1.079 1.079 0.253 -0.000 -0.000 0.000 3/15120 270.0 1.046 1.046 0.246 -0.000 -0.000 0.000 3/15120 280.0 1.015 1.015 0.239 -0.000 -0.000 0.000 3/15120 290.0 0.986 0.986 0.233 -0.000 -0.000 0.000 3/15120 300.0 0.958 0.958 0.227 -0.000 -0.000 0.000 3/15120 310.0 0.932 0.932 0.221 -0.000 -0.000 0.000 3/15120 320.0 0.907 0.907 0.216 -0.000 -0.000 0.000 3/15120 330.0 0.884 0.884 0.211 -0.000 -0.000 0.000 3/15120 340.0 0.861 0.861 0.206 -0.000 -0.000 0.000 3/15120 350.0 0.840 0.840 0.201 -0.000 -0.000 0.000 3/15120 360.0 0.820 0.820 0.197 -0.000 -0.000 0.000 3/15120 370.0 0.800 0.800 0.193 -0.000 -0.000 0.000 3/15120 380.0 0.782 0.782 0.189 -0.000 -0.000 0.000 3/15120 390.0 0.764 0.764 0.185 -0.000 0.000 0.000 3/15120 400.0 0.748 0.748 0.181 -0.000 0.000 0.000 3/15120 410.0 0.731 0.731 0.178 -0.000 0.000 0.000 3/15120 420.0 0.716 0.716 0.174 -0.000 0.000 0.000 3/15120 430.0 0.701 0.701 0.171 -0.000 0.000 0.000 3/15120 440.0 0.687 0.687 0.168 -0.000 0.000 0.000 3/15120 450.0 0.673 0.673 0.165 -0.000 0.000 0.000 3/15120 460.0 0.660 0.660 0.162 -0.000 0.000 0.000 3/15120 470.0 0.647 0.647 0.159 -0.000 0.000 0.000 3/15120 480.0 0.635 0.635 0.156 -0.000 0.000 0.000 3/15120 490.0 0.623 0.623 0.153 -0.000 0.000 0.000 3/15120 500.0 0.612 0.612 0.151 -0.000 0.000 0.000 3/15120 510.0 0.601 0.601 0.148 -0.000 0.000 0.000 3/15120 520.0 0.590 0.590 0.146 -0.000 0.000 0.000 3/15120 530.0 0.580 0.580 0.143 -0.000 0.000 0.000 3/15120 540.0 0.570 0.570 0.141 -0.000 0.000 0.000 3/15120 550.0 0.561 0.561 0.139 -0.000 0.000 0.000 3/15120 560.0 0.552 0.552 0.137 -0.000 0.000 0.000 3/15120 570.0 0.543 0.543 0.135 -0.000 0.000 0.000 3/15120 580.0 0.534 0.534 0.133 -0.000 0.000 0.000 3/15120 590.0 0.526 0.526 0.131 -0.000 0.000 0.000 3/15120 600.0 0.518 0.518 0.129 -0.000 0.000 0.000 3/15120 610.0 0.510 0.510 0.127 -0.000 0.000 0.000 3/15120 620.0 0.502 0.502 0.125 -0.000 0.000 0.000 3/15120 630.0 0.495 0.495 0.123 -0.000 0.000 0.000 3/15120 640.0 0.487 0.487 0.122 -0.000 0.000 0.000 3/15120 650.0 0.480 0.480 0.120 -0.000 0.000 0.000 3/15120 660.0 0.474 0.474 0.118 -0.000 0.000 0.000 3/15120 670.0 0.467 0.467 0.117 -0.000 0.000 0.000 3/15120 680.0 0.461 0.461 0.115 -0.000 0.000 0.000 3/15120 690.0 0.454 0.454 0.114 -0.000 0.000 0.000 3/15120 700.0 0.448 0.448 0.112 -0.000 0.000 0.000 3/15120 710.0 0.442 0.442 0.111 -0.000 0.000 0.000 3/15120 720.0 0.436 0.436 0.109 -0.000 0.000 0.000 3/15120 730.0 0.431 0.431 0.108 -0.000 0.000 0.000 3/15120 740.0 0.425 0.425 0.107 -0.000 0.000 0.000 3/15120 750.0 0.420 0.420 0.106 -0.000 0.000 0.000 3/15120 760.0 0.415 0.415 0.104 -0.000 0.000 0.000 3/15120 770.0 0.410 0.410 0.103 -0.000 0.000 0.000 3/15120 780.0 0.405 0.405 0.102 -0.000 0.000 0.000 3/15120 790.0 0.400 0.400 0.101 -0.000 0.000 0.000 3/15120 800.0 0.395 0.395 0.099 -0.000 0.000 0.000 3/15120 810.0 0.390 0.390 0.098 -0.000 0.000 0.000 3/15120 820.0 0.386 0.386 0.097 -0.000 0.000 0.000 3/15120 830.0 0.381 0.381 0.096 -0.000 0.000 0.000 3/15120 840.0 0.377 0.377 0.095 -0.000 0.000 0.000 3/15120 850.0 0.373 0.373 0.094 -0.000 0.000 0.000 3/15120 860.0 0.369 0.369 0.093 -0.000 0.000 0.000 3/15120 870.0 0.365 0.365 0.092 -0.000 0.000 0.000 3/15120 880.0 0.361 0.361 0.091 -0.000 0.000 0.000 3/15120 890.0 0.357 0.357 0.090 -0.000 0.000 0.000 3/15120 900.0 0.353 0.353 0.089 -0.000 0.000 0.000 3/15120 910.0 0.349 0.349 0.088 -0.000 0.000 0.000 3/15120 920.0 0.346 0.346 0.087 -0.000 0.000 0.000 3/15120 930.0 0.342 0.342 0.087 -0.000 0.000 0.000 3/15120 940.0 0.339 0.339 0.086 -0.000 0.000 0.000 3/15120 950.0 0.335 0.335 0.085 -0.000 0.000 0.000 3/15120 960.0 0.332 0.332 0.084 -0.000 0.000 0.000 3/15120 970.0 0.329 0.329 0.083 -0.000 0.000 0.000 3/15120 980.0 0.325 0.325 0.082 -0.000 0.000 0.000 3/15120 990.0 0.322 0.322 0.082 -0.000 0.000 0.000 3/15120 1000.0 0.319 0.319 0.081 -0.000 0.000 0.000 3/15120 Thermal conductivity related properties were written into "kappa-m665.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 21:28:33]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|