----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 17:26:18]------------------------- Compiled with OpenMP support (max 48 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 2] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) Number of symmetry operations in supercell: 72 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.804916869973467 3.928820586692199 2.761468829999997 b -6.804916869973454 3.928820586692199 2.761468829999997 c 0.000000000000006 -7.857641173384409 2.761468829999997 Atomic positions (fractional): *1 Cs 0.25000000000000 0.69078038179077 0.80921961820923 132.905 2 Cs 0.69078038179077 0.80921961820923 0.25000000000000 132.905 3 Cs 0.75000000000000 0.30921961820923 0.19078038179077 132.905 4 Cs 0.19078038179077 0.75000000000000 0.30921961820923 132.905 5 Cs 0.80921961820923 0.25000000000000 0.69078038179077 132.905 6 Cs 0.30921961820923 0.19078038179078 0.75000000000000 132.905 *7 B 0.35661419352968 0.14338580647033 0.25000000000000 10.811 8 B 0.85661419352968 0.75000000000000 0.64338580647032 10.811 9 B 0.75000000000000 0.64338580647032 0.85661419352968 10.811 10 B 0.64338580647032 0.85661419352968 0.75000000000000 10.811 11 B 0.25000000000000 0.35661419352968 0.14338580647032 10.811 12 B 0.14338580647032 0.25000000000000 0.35661419352968 10.811 *13 O 0.25000000000000 0.14811356972108 0.35188643027892 15.999 14 O 0.85188643027892 0.64811356972108 0.75000000000000 15.999 15 O 0.75000000000000 0.85188643027892 0.64811356972108 15.999 *16 O 0.75000000000000 0.54595874253809 0.95404125746191 15.999 17 O 0.45404125746191 0.04595874253810 0.25000000000000 15.999 18 O 0.04595874253809 0.25000000000000 0.45404125746191 15.999 19 O 0.54595874253809 0.95404125746191 0.75000000000000 15.999 20 O 0.14811356972108 0.35188643027892 0.25000000000000 15.999 21 O 0.64811356972108 0.75000000000000 0.85188643027892 15.999 22 O 0.35188643027892 0.25000000000000 0.14811356972108 15.999 23 O 0.25000000000000 0.45404125746191 0.04595874253809 15.999 24 O 0.95404125746191 0.75000000000000 0.54595874253809 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 13.609833739946922 0.000000000000000 0.000000000000000 b -6.804916869973461 11.786461760076609 0.000000000000000 c 0.000000000000000 0.000000000000000 8.284406490000000 Atomic positions (fractional): *1 Cs 0.66666666666667 0.77411371512411 0.58333333333333 132.905 > 1 2 Cs 0.77411371512411 0.66666666666667 0.91666666666667 132.905 > 2 3 Cs 0.66666666666667 0.89255295154256 0.08333333333333 132.905 > 3 4 Cs 0.77411371512411 0.10744704845744 0.41666666666667 132.905 > 4 5 Cs 0.55921961820923 0.55921961820923 0.25000000000000 132.905 > 5 6 Cs 0.55921961820923 0.00000000000000 0.75000000000000 132.905 > 6 7 Cs 0.33333333333333 0.10744704845744 0.91666666666667 132.905 > 1 8 Cs 0.44078038179077 0.00000000000000 0.25000000000000 132.905 > 2 9 Cs 0.33333333333333 0.22588628487589 0.41666666666667 132.905 > 3 10 Cs 0.44078038179077 0.44078038179077 0.75000000000000 132.905 > 4 11 Cs 0.22588628487589 0.89255295154256 0.58333333333333 132.905 > 5 12 Cs 0.22588628487589 0.33333333333333 0.08333333333333 132.905 > 6 13 Cs 0.00000000000000 0.44078038179077 0.25000000000000 132.905 > 1 14 Cs 0.10744704845744 0.33333333333333 0.58333333333333 132.905 > 2 15 Cs 0.00000000000000 0.55921961820923 0.75000000000000 132.905 > 3 16 Cs 0.10744704845744 0.77411371512411 0.08333333333333 132.905 > 4 17 Cs 0.89255295154256 0.22588628487589 0.91666666666667 132.905 > 5 18 Cs 0.89255295154256 0.66666666666667 0.41666666666667 132.905 > 6 *19 B 0.43994752686301 0.66666666666667 0.91666666666667 10.811 > 7 20 B 0.43994752686301 0.77328086019634 0.41666666666667 10.811 > 8 21 B 0.66666666666667 0.22671913980366 0.08333333333333 10.811 > 9 22 B 0.89338580647032 0.00000000000000 0.75000000000000 10.811 > 10 23 B 0.66666666666667 0.43994752686301 0.58333333333333 10.811 > 11 24 B 0.89338580647032 0.89338580647032 0.25000000000000 10.811 > 12 25 B 0.10661419352968 0.00000000000000 0.25000000000000 10.811 > 7 26 B 0.10661419352968 0.10661419352968 0.75000000000000 10.811 > 8 27 B 0.33333333333333 0.56005247313699 0.41666666666667 10.811 > 9 28 B 0.56005247313699 0.33333333333333 0.08333333333333 10.811 > 10 29 B 0.33333333333333 0.77328086019634 0.91666666666667 10.811 > 11 30 B 0.56005247313699 0.22671913980366 0.58333333333333 10.811 > 12 31 B 0.77328086019634 0.33333333333333 0.58333333333333 10.811 > 7 32 B 0.77328086019634 0.43994752686301 0.08333333333333 10.811 > 8 33 B 0.00000000000000 0.89338580647032 0.75000000000000 10.811 > 9 34 B 0.22671913980366 0.66666666666667 0.41666666666667 10.811 > 10 35 B 0.00000000000000 0.10661419352968 0.25000000000000 10.811 > 11 36 B 0.22671913980366 0.56005247313699 0.91666666666667 10.811 > 12 *37 O 0.66666666666667 0.23144690305441 0.58333333333333 15.999 > 13 38 O 0.43521976361225 0.66666666666667 0.41666666666667 15.999 > 14 39 O 0.66666666666667 0.43521976361225 0.08333333333333 15.999 > 15 *40 O 0.66666666666667 0.12929207587143 0.08333333333333 15.999 > 16 41 O 0.53737459079524 0.66666666666667 0.91666666666667 15.999 > 17 42 O 0.79595874253809 0.79595874253809 0.25000000000000 15.999 > 18 43 O 0.79595874253809 0.00000000000000 0.75000000000000 15.999 > 19 44 O 0.89811356972108 0.00000000000000 0.25000000000000 15.999 > 20 45 O 0.89811356972108 0.89811356972108 0.75000000000000 15.999 > 21 46 O 0.43521976361225 0.76855309694559 0.91666666666667 15.999 > 22 47 O 0.66666666666667 0.53737459079524 0.58333333333333 15.999 > 23 48 O 0.53737459079524 0.87070792412857 0.41666666666667 15.999 > 24 49 O 0.33333333333333 0.56478023638775 0.91666666666667 15.999 > 13 50 O 0.10188643027892 0.00000000000000 0.75000000000000 15.999 > 14 51 O 0.33333333333333 0.76855309694559 0.41666666666667 15.999 > 15 52 O 0.33333333333333 0.46262540920476 0.41666666666667 15.999 > 16 53 O 0.20404125746191 0.00000000000000 0.25000000000000 15.999 > 17 54 O 0.46262540920476 0.12929207587143 0.58333333333333 15.999 > 18 55 O 0.46262540920476 0.33333333333333 0.08333333333333 15.999 > 19 56 O 0.56478023638775 0.33333333333333 0.58333333333333 15.999 > 20 57 O 0.56478023638775 0.23144690305441 0.08333333333333 15.999 > 21 58 O 0.10188643027892 0.10188643027892 0.25000000000000 15.999 > 22 59 O 0.33333333333333 0.87070792412857 0.91666666666667 15.999 > 23 60 O 0.20404125746191 0.20404125746191 0.75000000000000 15.999 > 24 61 O 0.00000000000000 0.89811356972108 0.25000000000000 15.999 > 13 62 O 0.76855309694559 0.33333333333333 0.08333333333333 15.999 > 14 63 O 0.00000000000000 0.10188643027892 0.75000000000000 15.999 > 15 64 O 0.00000000000000 0.79595874253809 0.75000000000000 15.999 > 16 65 O 0.87070792412857 0.33333333333333 0.58333333333333 15.999 > 17 66 O 0.12929207587143 0.46262540920476 0.91666666666667 15.999 > 18 67 O 0.12929207587143 0.66666666666667 0.41666666666667 15.999 > 19 68 O 0.23144690305441 0.66666666666667 0.91666666666667 15.999 > 20 69 O 0.23144690305441 0.56478023638775 0.41666666666667 15.999 > 21 70 O 0.76855309694559 0.43521976361225 0.58333333333333 15.999 > 22 71 O 0.00000000000000 0.20404125746191 0.25000000000000 15.999 > 23 72 O 0.87070792412857 0.53737459079524 0.08333333333333 15.999 > 24 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.609833739946922 0.000000000000000 0.000000000000000 b -6.804916869973461 11.786461760076609 0.000000000000000 c 0.000000000000000 0.000000000000000 16.568812980000001 Atomic positions (fractional): *1 Cs 0.66666666666667 0.77411371512411 0.29166666666667 132.905 > 1 2 Cs 0.66666666666667 0.77411371512411 0.79166666666667 132.905 > 1 3 Cs 0.77411371512411 0.66666666666667 0.45833333333333 132.905 > 2 4 Cs 0.77411371512411 0.66666666666667 0.95833333333333 132.905 > 2 5 Cs 0.66666666666667 0.89255295154256 0.04166666666667 132.905 > 3 6 Cs 0.66666666666667 0.89255295154256 0.54166666666667 132.905 > 3 7 Cs 0.77411371512411 0.10744704845744 0.20833333333333 132.905 > 4 8 Cs 0.77411371512411 0.10744704845744 0.70833333333333 132.905 > 4 9 Cs 0.55921961820923 0.55921961820923 0.12500000000000 132.905 > 5 10 Cs 0.55921961820923 0.55921961820923 0.62500000000000 132.905 > 5 11 Cs 0.55921961820923 0.00000000000000 0.37500000000000 132.905 > 6 12 Cs 0.55921961820923 0.00000000000000 0.87500000000000 132.905 > 6 13 Cs 0.33333333333333 0.10744704845744 0.45833333333333 132.905 > 1 14 Cs 0.33333333333333 0.10744704845744 0.95833333333333 132.905 > 1 15 Cs 0.44078038179077 0.00000000000000 0.12500000000000 132.905 > 2 16 Cs 0.44078038179077 0.00000000000000 0.62500000000000 132.905 > 2 17 Cs 0.33333333333333 0.22588628487589 0.20833333333333 132.905 > 3 18 Cs 0.33333333333333 0.22588628487589 0.70833333333333 132.905 > 3 19 Cs 0.44078038179077 0.44078038179077 0.37500000000000 132.905 > 4 20 Cs 0.44078038179077 0.44078038179077 0.87500000000000 132.905 > 4 21 Cs 0.22588628487589 0.89255295154256 0.29166666666667 132.905 > 5 22 Cs 0.22588628487589 0.89255295154256 0.79166666666667 132.905 > 5 23 Cs 0.22588628487589 0.33333333333333 0.04166666666667 132.905 > 6 24 Cs 0.22588628487589 0.33333333333333 0.54166666666667 132.905 > 6 25 Cs 0.00000000000000 0.44078038179077 0.12500000000000 132.905 > 1 26 Cs 0.00000000000000 0.44078038179077 0.62500000000000 132.905 > 1 27 Cs 0.10744704845744 0.33333333333333 0.29166666666667 132.905 > 2 28 Cs 0.10744704845744 0.33333333333333 0.79166666666667 132.905 > 2 29 Cs 0.00000000000000 0.55921961820923 0.37500000000000 132.905 > 3 30 Cs 0.00000000000000 0.55921961820923 0.87500000000000 132.905 > 3 31 Cs 0.10744704845744 0.77411371512411 0.04166666666667 132.905 > 4 32 Cs 0.10744704845744 0.77411371512411 0.54166666666667 132.905 > 4 33 Cs 0.89255295154256 0.22588628487589 0.45833333333333 132.905 > 5 34 Cs 0.89255295154256 0.22588628487589 0.95833333333333 132.905 > 5 35 Cs 0.89255295154256 0.66666666666667 0.20833333333333 132.905 > 6 36 Cs 0.89255295154256 0.66666666666667 0.70833333333333 132.905 > 6 *37 B 0.43994752686301 0.66666666666667 0.45833333333333 10.811 > 7 38 B 0.43994752686301 0.66666666666667 0.95833333333333 10.811 > 7 39 B 0.43994752686301 0.77328086019634 0.20833333333333 10.811 > 8 40 B 0.43994752686301 0.77328086019634 0.70833333333333 10.811 > 8 41 B 0.66666666666667 0.22671913980366 0.04166666666667 10.811 > 9 42 B 0.66666666666667 0.22671913980366 0.54166666666667 10.811 > 9 43 B 0.89338580647032 0.00000000000000 0.37500000000000 10.811 > 10 44 B 0.89338580647032 0.00000000000000 0.87500000000000 10.811 > 10 45 B 0.66666666666667 0.43994752686301 0.29166666666667 10.811 > 11 46 B 0.66666666666667 0.43994752686301 0.79166666666667 10.811 > 11 47 B 0.89338580647032 0.89338580647032 0.12500000000000 10.811 > 12 48 B 0.89338580647032 0.89338580647032 0.62500000000000 10.811 > 12 49 B 0.10661419352968 0.00000000000000 0.12500000000000 10.811 > 7 50 B 0.10661419352968 0.00000000000000 0.62500000000000 10.811 > 7 51 B 0.10661419352968 0.10661419352968 0.37500000000000 10.811 > 8 52 B 0.10661419352968 0.10661419352968 0.87500000000000 10.811 > 8 53 B 0.33333333333333 0.56005247313699 0.20833333333333 10.811 > 9 54 B 0.33333333333333 0.56005247313699 0.70833333333333 10.811 > 9 55 B 0.56005247313699 0.33333333333333 0.04166666666667 10.811 > 10 56 B 0.56005247313699 0.33333333333333 0.54166666666667 10.811 > 10 57 B 0.33333333333333 0.77328086019634 0.45833333333333 10.811 > 11 58 B 0.33333333333333 0.77328086019634 0.95833333333333 10.811 > 11 59 B 0.56005247313699 0.22671913980366 0.29166666666667 10.811 > 12 60 B 0.56005247313699 0.22671913980366 0.79166666666667 10.811 > 12 61 B 0.77328086019634 0.33333333333333 0.29166666666667 10.811 > 7 62 B 0.77328086019634 0.33333333333333 0.79166666666667 10.811 > 7 63 B 0.77328086019634 0.43994752686301 0.04166666666667 10.811 > 8 64 B 0.77328086019634 0.43994752686301 0.54166666666667 10.811 > 8 65 B 0.00000000000000 0.89338580647032 0.37500000000000 10.811 > 9 66 B 0.00000000000000 0.89338580647032 0.87500000000000 10.811 > 9 67 B 0.22671913980366 0.66666666666667 0.20833333333333 10.811 > 10 68 B 0.22671913980366 0.66666666666667 0.70833333333333 10.811 > 10 69 B 0.00000000000000 0.10661419352968 0.12500000000000 10.811 > 11 70 B 0.00000000000000 0.10661419352968 0.62500000000000 10.811 > 11 71 B 0.22671913980366 0.56005247313699 0.45833333333333 10.811 > 12 72 B 0.22671913980366 0.56005247313699 0.95833333333333 10.811 > 12 *73 O 0.66666666666667 0.23144690305441 0.29166666666667 15.999 > 13 74 O 0.66666666666667 0.23144690305441 0.79166666666667 15.999 > 13 75 O 0.43521976361225 0.66666666666667 0.20833333333333 15.999 > 14 76 O 0.43521976361225 0.66666666666667 0.70833333333333 15.999 > 14 77 O 0.66666666666667 0.43521976361225 0.04166666666667 15.999 > 15 78 O 0.66666666666667 0.43521976361225 0.54166666666667 15.999 > 15 *79 O 0.66666666666667 0.12929207587143 0.04166666666667 15.999 > 16 80 O 0.66666666666667 0.12929207587143 0.54166666666667 15.999 > 16 81 O 0.53737459079524 0.66666666666667 0.45833333333333 15.999 > 17 82 O 0.53737459079524 0.66666666666667 0.95833333333333 15.999 > 17 83 O 0.79595874253809 0.79595874253809 0.12500000000000 15.999 > 18 84 O 0.79595874253809 0.79595874253809 0.62500000000000 15.999 > 18 85 O 0.79595874253809 0.00000000000000 0.37500000000000 15.999 > 19 86 O 0.79595874253809 0.00000000000000 0.87500000000000 15.999 > 19 87 O 0.89811356972108 0.00000000000000 0.12500000000000 15.999 > 20 88 O 0.89811356972108 0.00000000000000 0.62500000000000 15.999 > 20 89 O 0.89811356972108 0.89811356972108 0.37500000000000 15.999 > 21 90 O 0.89811356972108 0.89811356972108 0.87500000000000 15.999 > 21 91 O 0.43521976361225 0.76855309694559 0.45833333333333 15.999 > 22 92 O 0.43521976361225 0.76855309694559 0.95833333333333 15.999 > 22 93 O 0.66666666666667 0.53737459079524 0.29166666666667 15.999 > 23 94 O 0.66666666666667 0.53737459079524 0.79166666666667 15.999 > 23 95 O 0.53737459079524 0.87070792412857 0.20833333333333 15.999 > 24 96 O 0.53737459079524 0.87070792412857 0.70833333333333 15.999 > 24 97 O 0.33333333333333 0.56478023638775 0.45833333333333 15.999 > 13 98 O 0.33333333333333 0.56478023638775 0.95833333333333 15.999 > 13 99 O 0.10188643027892 0.00000000000000 0.37500000000000 15.999 > 14 100 O 0.10188643027892 0.00000000000000 0.87500000000000 15.999 > 14 101 O 0.33333333333333 0.76855309694559 0.20833333333333 15.999 > 15 102 O 0.33333333333333 0.76855309694559 0.70833333333333 15.999 > 15 103 O 0.33333333333333 0.46262540920476 0.20833333333333 15.999 > 16 104 O 0.33333333333333 0.46262540920476 0.70833333333333 15.999 > 16 105 O 0.20404125746191 0.00000000000000 0.12500000000000 15.999 > 17 106 O 0.20404125746191 0.00000000000000 0.62500000000000 15.999 > 17 107 O 0.46262540920476 0.12929207587143 0.29166666666667 15.999 > 18 108 O 0.46262540920476 0.12929207587143 0.79166666666667 15.999 > 18 109 O 0.46262540920476 0.33333333333333 0.04166666666667 15.999 > 19 110 O 0.46262540920476 0.33333333333333 0.54166666666667 15.999 > 19 111 O 0.56478023638775 0.33333333333333 0.29166666666667 15.999 > 20 112 O 0.56478023638775 0.33333333333333 0.79166666666667 15.999 > 20 113 O 0.56478023638775 0.23144690305441 0.04166666666667 15.999 > 21 114 O 0.56478023638775 0.23144690305441 0.54166666666667 15.999 > 21 115 O 0.10188643027892 0.10188643027892 0.12500000000000 15.999 > 22 116 O 0.10188643027892 0.10188643027892 0.62500000000000 15.999 > 22 117 O 0.33333333333333 0.87070792412857 0.45833333333333 15.999 > 23 118 O 0.33333333333333 0.87070792412857 0.95833333333333 15.999 > 23 119 O 0.20404125746191 0.20404125746191 0.37500000000000 15.999 > 24 120 O 0.20404125746191 0.20404125746191 0.87500000000000 15.999 > 24 121 O 0.00000000000000 0.89811356972108 0.12500000000000 15.999 > 13 122 O 0.00000000000000 0.89811356972108 0.62500000000000 15.999 > 13 123 O 0.76855309694559 0.33333333333333 0.04166666666667 15.999 > 14 124 O 0.76855309694559 0.33333333333333 0.54166666666667 15.999 > 14 125 O 0.00000000000000 0.10188643027892 0.37500000000000 15.999 > 15 126 O 0.00000000000000 0.10188643027892 0.87500000000000 15.999 > 15 127 O 0.00000000000000 0.79595874253809 0.37500000000000 15.999 > 16 128 O 0.00000000000000 0.79595874253809 0.87500000000000 15.999 > 16 129 O 0.87070792412857 0.33333333333333 0.29166666666667 15.999 > 17 130 O 0.87070792412857 0.33333333333333 0.79166666666667 15.999 > 17 131 O 0.12929207587143 0.46262540920476 0.45833333333333 15.999 > 18 132 O 0.12929207587143 0.46262540920476 0.95833333333333 15.999 > 18 133 O 0.12929207587143 0.66666666666667 0.20833333333333 15.999 > 19 134 O 0.12929207587143 0.66666666666667 0.70833333333333 15.999 > 19 135 O 0.23144690305441 0.66666666666667 0.45833333333333 15.999 > 20 136 O 0.23144690305441 0.66666666666667 0.95833333333333 15.999 > 20 137 O 0.23144690305441 0.56478023638775 0.20833333333333 15.999 > 21 138 O 0.23144690305441 0.56478023638775 0.70833333333333 15.999 > 21 139 O 0.76855309694559 0.43521976361225 0.29166666666667 15.999 > 22 140 O 0.76855309694559 0.43521976361225 0.79166666666667 15.999 > 22 141 O 0.00000000000000 0.20404125746191 0.12500000000000 15.999 > 23 142 O 0.00000000000000 0.20404125746191 0.62500000000000 15.999 > 23 143 O 0.87070792412857 0.53737459079524 0.04166666666667 15.999 > 24 144 O 0.87070792412857 0.53737459079524 0.54166666666667 15.999 > 24 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.7700281 0.0000000 0.0000000 0.0000000 2.7700281 0.0000000 0.0000000 0.0000000 2.4302510 -------------------------- Born effective charges -------------------------- 1 Cs 1.3888387 0.0328835 0.0942814 0.0328835 1.3508681 0.0544334 0.1181406 0.0682085 1.3376950 2 Cs 1.3318828 0.0000000 -0.0000000 -0.0000000 1.4078240 -0.1088668 -0.0000000 -0.1364170 1.3376950 3 Cs 1.3888387 0.0328835 0.0942814 0.0328835 1.3508681 0.0544334 0.1181406 0.0682085 1.3376950 4 Cs 1.3888387 -0.0328835 -0.0942814 -0.0328835 1.3508681 0.0544334 -0.1181406 0.0682085 1.3376950 5 Cs 1.3888387 -0.0328835 -0.0942814 -0.0328835 1.3508681 0.0544334 -0.1181406 0.0682085 1.3376950 6 Cs 1.3318828 0.0000000 -0.0000000 -0.0000000 1.4078240 -0.1088668 -0.0000000 -0.1364170 1.3376950 7 B 3.0375701 0.0000000 -0.0000000 -0.0000000 2.3309061 0.0267290 0.0000000 0.0139858 0.4322376 8 B 2.5075721 0.3059945 0.0231480 0.3059945 2.8609041 -0.0133645 0.0121120 -0.0069929 0.4322376 9 B 2.5075721 -0.3059945 -0.0231480 -0.3059945 2.8609041 -0.0133645 -0.0121120 -0.0069929 0.4322376 10 B 3.0375701 0.0000000 -0.0000000 -0.0000000 2.3309061 0.0267290 0.0000000 0.0139858 0.4322376 11 B 2.5075721 -0.3059945 -0.0231480 -0.3059945 2.8609041 -0.0133645 -0.0121120 -0.0069929 0.4322376 12 B 2.5075721 0.3059945 0.0231480 0.3059945 2.8609041 -0.0133645 0.0121120 -0.0069929 0.4322376 13 O -2.4170488 -0.5422489 0.0683848 -0.5422489 -1.7909137 0.0394820 0.0634954 0.0366591 -0.5307115 14 O -1.4778462 -0.0000000 -0.0000000 -0.0000000 -2.7301164 -0.0789640 -0.0000000 -0.0733181 -0.5307115 15 O -2.4170488 -0.5422489 0.0683848 -0.5422489 -1.7909137 0.0394820 0.0634954 0.0366591 -0.5307115 16 O -1.7181354 0.4017922 0.1092213 0.4017922 -2.1820850 0.0630590 0.0995481 0.0574741 -1.2392211 17 O -2.4140599 -0.0000000 -0.0000000 -0.0000000 -1.4861605 -0.1261179 -0.0000000 -0.1149482 -1.2392211 18 O -1.7181354 -0.4017922 -0.1092213 -0.4017922 -2.1820850 0.0630590 -0.0995481 0.0574741 -1.2392211 19 O -2.4140599 -0.0000000 -0.0000000 -0.0000000 -1.4861605 -0.1261179 -0.0000000 -0.1149482 -1.2392211 20 O -1.4778462 -0.0000000 -0.0000000 -0.0000000 -2.7301164 -0.0789640 -0.0000000 -0.0733181 -0.5307115 21 O -2.4170488 0.5422489 -0.0683848 0.5422489 -1.7909137 0.0394820 -0.0634954 0.0366591 -0.5307115 22 O -2.4170488 0.5422489 -0.0683848 0.5422489 -1.7909137 0.0394820 -0.0634954 0.0366591 -0.5307115 23 O -1.7181354 0.4017922 0.1092213 0.4017922 -2.1820850 0.0630590 0.0995481 0.0574741 -1.2392211 24 O -1.7181354 -0.4017922 -0.1092213 -0.4017922 -2.1820850 0.0630590 -0.0995481 0.0574741 -1.2392211 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 19512/19512 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1382 Number of blocks in projector: 660 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 628 Use submatrix version of eigh solver. (1) Block: 500 / 628 (2) Block: 250 / 500 (2) 242 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 492 eigenvectors found. (1) Block: 628 / 628 (1) 124 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 4 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 242 eigenvectors found. (2) Block: 500 / 576 (2) 242 eigenvectors found. (2) Block: 576 / 576 (2) 72 eigenvectors found. (2) Complementary block size: 20 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 568 eigenvectors found. (1) Complementary block size: 8 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 3 --- Block_size: 178 Use standard eigh solver. Tree of FC basis block matrices: - (1382, 1362), data: False |-- (178, 174), data: True |-- (576, 568), data: False |-- (576, 568), data: False |-- (576, 12), data: (576, 20) @ (20, 12) |-- (76, 72), data: True |-- (250, 242), data: True |-- (250, 242), data: True |-- (628, 620), data: False |-- (628, 4), data: (628, 12) @ (12, 4) |-- (128, 124), data: True |-- (500, 492), data: False |-- (500, 8), data: (500, 16) @ (16, 8) |-- (250, 242), data: True |-- (250, 242), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.029 Solver_block: 100 / 240 - Time: 0.669 Solver_block: 200 / 240 - Time: 0.676 Solver_block: 240 / 240 - Time: 0.374 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.772 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 432/432 Permutation basis: 19512/19512 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1382 Number of blocks in projector: 660 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 628 Use submatrix version of eigh solver. (1) Block: 500 / 628 (2) Block: 250 / 500 (2) 242 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 492 eigenvectors found. (1) Block: 628 / 628 (1) 124 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 4 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 242 eigenvectors found. (2) Block: 500 / 576 (2) 242 eigenvectors found. (2) Block: 576 / 576 (2) 72 eigenvectors found. (2) Complementary block size: 20 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 568 eigenvectors found. (1) Complementary block size: 8 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 3 --- Block_size: 178 Use standard eigh solver. Tree of FC basis block matrices: - (1382, 1362), data: False |-- (178, 174), data: True |-- (576, 568), data: False |-- (576, 568), data: False |-- (576, 12), data: (576, 20) @ (20, 12) |-- (76, 72), data: True |-- (250, 242), data: True |-- (250, 242), data: True |-- (628, 620), data: False |-- (628, 4), data: (628, 12) @ (12, 4) |-- (128, 124), data: True |-- (500, 492), data: False |-- (500, 8), data: (500, 16) @ (16, 8) |-- (250, 242), data: True |-- (250, 242), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 17:26:35]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 17:26:36]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 2] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.804916869973467 3.928820586692199 2.761468829999997 b -6.804916869973454 3.928820586692199 2.761468829999997 c 0.000000000000006 -7.857641173384409 2.761468829999997 Atomic positions (fractional): 1 Cs 0.25000000000000 0.69078038179077 0.80921961820923 132.905 2 Cs 0.69078038179077 0.80921961820923 0.25000000000000 132.905 3 Cs 0.75000000000000 0.30921961820923 0.19078038179077 132.905 4 Cs 0.19078038179077 0.75000000000000 0.30921961820923 132.905 5 Cs 0.80921961820923 0.25000000000000 0.69078038179077 132.905 6 Cs 0.30921961820923 0.19078038179078 0.75000000000000 132.905 7 B 0.35661419352968 0.14338580647033 0.25000000000000 10.811 8 B 0.85661419352968 0.75000000000000 0.64338580647032 10.811 9 B 0.75000000000000 0.64338580647032 0.85661419352968 10.811 10 B 0.64338580647032 0.85661419352968 0.75000000000000 10.811 11 B 0.25000000000000 0.35661419352968 0.14338580647032 10.811 12 B 0.14338580647032 0.25000000000000 0.35661419352968 10.811 13 O 0.25000000000000 0.14811356972108 0.35188643027892 15.999 14 O 0.85188643027892 0.64811356972108 0.75000000000000 15.999 15 O 0.75000000000000 0.85188643027892 0.64811356972108 15.999 16 O 0.75000000000000 0.54595874253809 0.95404125746191 15.999 17 O 0.45404125746191 0.04595874253810 0.25000000000000 15.999 18 O 0.04595874253809 0.25000000000000 0.45404125746191 15.999 19 O 0.54595874253809 0.95404125746191 0.75000000000000 15.999 20 O 0.14811356972108 0.35188643027892 0.25000000000000 15.999 21 O 0.64811356972108 0.75000000000000 0.85188643027892 15.999 22 O 0.35188643027892 0.25000000000000 0.14811356972108 15.999 23 O 0.25000000000000 0.45404125746191 0.04595874253809 15.999 24 O 0.95404125746191 0.75000000000000 0.54595874253809 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.609833739946922 0.000000000000000 0.000000000000000 b -6.804916869973461 11.786461760076609 0.000000000000000 c 0.000000000000000 0.000000000000000 16.568812980000001 Atomic positions (fractional): 1 Cs 0.66666666666667 0.77411371512411 0.29166666666667 132.905 > 1 2 Cs 0.66666666666667 0.77411371512411 0.79166666666667 132.905 > 1 3 Cs 0.77411371512411 0.66666666666667 0.45833333333333 132.905 > 3 4 Cs 0.77411371512411 0.66666666666667 0.95833333333333 132.905 > 3 5 Cs 0.66666666666667 0.89255295154256 0.04166666666667 132.905 > 5 6 Cs 0.66666666666667 0.89255295154256 0.54166666666667 132.905 > 5 7 Cs 0.77411371512411 0.10744704845744 0.20833333333333 132.905 > 7 8 Cs 0.77411371512411 0.10744704845744 0.70833333333333 132.905 > 7 9 Cs 0.55921961820923 0.55921961820923 0.12500000000000 132.905 > 9 10 Cs 0.55921961820923 0.55921961820923 0.62500000000000 132.905 > 9 11 Cs 0.55921961820923 0.00000000000000 0.37500000000000 132.905 > 11 12 Cs 0.55921961820923 0.00000000000000 0.87500000000000 132.905 > 11 13 Cs 0.33333333333333 0.10744704845744 0.45833333333333 132.905 > 1 14 Cs 0.33333333333333 0.10744704845744 0.95833333333333 132.905 > 1 15 Cs 0.44078038179077 0.00000000000000 0.12500000000000 132.905 > 3 16 Cs 0.44078038179077 0.00000000000000 0.62500000000000 132.905 > 3 17 Cs 0.33333333333333 0.22588628487589 0.20833333333333 132.905 > 5 18 Cs 0.33333333333333 0.22588628487589 0.70833333333333 132.905 > 5 19 Cs 0.44078038179077 0.44078038179077 0.37500000000000 132.905 > 7 20 Cs 0.44078038179077 0.44078038179077 0.87500000000000 132.905 > 7 21 Cs 0.22588628487589 0.89255295154256 0.29166666666667 132.905 > 9 22 Cs 0.22588628487589 0.89255295154256 0.79166666666667 132.905 > 9 23 Cs 0.22588628487589 0.33333333333333 0.04166666666667 132.905 > 11 24 Cs 0.22588628487589 0.33333333333333 0.54166666666667 132.905 > 11 25 Cs 0.00000000000000 0.44078038179077 0.12500000000000 132.905 > 1 26 Cs 0.00000000000000 0.44078038179077 0.62500000000000 132.905 > 1 27 Cs 0.10744704845744 0.33333333333333 0.29166666666667 132.905 > 3 28 Cs 0.10744704845744 0.33333333333333 0.79166666666667 132.905 > 3 29 Cs 0.00000000000000 0.55921961820923 0.37500000000000 132.905 > 5 30 Cs 0.00000000000000 0.55921961820923 0.87500000000000 132.905 > 5 31 Cs 0.10744704845744 0.77411371512411 0.04166666666667 132.905 > 7 32 Cs 0.10744704845744 0.77411371512411 0.54166666666667 132.905 > 7 33 Cs 0.89255295154256 0.22588628487589 0.45833333333333 132.905 > 9 34 Cs 0.89255295154256 0.22588628487589 0.95833333333333 132.905 > 9 35 Cs 0.89255295154256 0.66666666666667 0.20833333333333 132.905 > 11 36 Cs 0.89255295154256 0.66666666666667 0.70833333333333 132.905 > 11 37 B 0.43994752686301 0.66666666666667 0.45833333333333 10.811 > 37 38 B 0.43994752686301 0.66666666666667 0.95833333333333 10.811 > 37 39 B 0.43994752686301 0.77328086019634 0.20833333333333 10.811 > 39 40 B 0.43994752686301 0.77328086019634 0.70833333333333 10.811 > 39 41 B 0.66666666666667 0.22671913980366 0.04166666666667 10.811 > 41 42 B 0.66666666666667 0.22671913980366 0.54166666666667 10.811 > 41 43 B 0.89338580647032 0.00000000000000 0.37500000000000 10.811 > 43 44 B 0.89338580647032 0.00000000000000 0.87500000000000 10.811 > 43 45 B 0.66666666666667 0.43994752686301 0.29166666666667 10.811 > 45 46 B 0.66666666666667 0.43994752686301 0.79166666666667 10.811 > 45 47 B 0.89338580647032 0.89338580647032 0.12500000000000 10.811 > 47 48 B 0.89338580647032 0.89338580647032 0.62500000000000 10.811 > 47 49 B 0.10661419352968 0.00000000000000 0.12500000000000 10.811 > 37 50 B 0.10661419352968 0.00000000000000 0.62500000000000 10.811 > 37 51 B 0.10661419352968 0.10661419352968 0.37500000000000 10.811 > 39 52 B 0.10661419352968 0.10661419352968 0.87500000000000 10.811 > 39 53 B 0.33333333333333 0.56005247313699 0.20833333333333 10.811 > 41 54 B 0.33333333333333 0.56005247313699 0.70833333333333 10.811 > 41 55 B 0.56005247313699 0.33333333333333 0.04166666666667 10.811 > 43 56 B 0.56005247313699 0.33333333333333 0.54166666666667 10.811 > 43 57 B 0.33333333333333 0.77328086019634 0.45833333333333 10.811 > 45 58 B 0.33333333333333 0.77328086019634 0.95833333333333 10.811 > 45 59 B 0.56005247313699 0.22671913980366 0.29166666666667 10.811 > 47 60 B 0.56005247313699 0.22671913980366 0.79166666666667 10.811 > 47 61 B 0.77328086019634 0.33333333333333 0.29166666666667 10.811 > 37 62 B 0.77328086019634 0.33333333333333 0.79166666666667 10.811 > 37 63 B 0.77328086019634 0.43994752686301 0.04166666666667 10.811 > 39 64 B 0.77328086019634 0.43994752686301 0.54166666666667 10.811 > 39 65 B 0.00000000000000 0.89338580647032 0.37500000000000 10.811 > 41 66 B 0.00000000000000 0.89338580647032 0.87500000000000 10.811 > 41 67 B 0.22671913980366 0.66666666666667 0.20833333333333 10.811 > 43 68 B 0.22671913980366 0.66666666666667 0.70833333333333 10.811 > 43 69 B 0.00000000000000 0.10661419352968 0.12500000000000 10.811 > 45 70 B 0.00000000000000 0.10661419352968 0.62500000000000 10.811 > 45 71 B 0.22671913980366 0.56005247313699 0.45833333333333 10.811 > 47 72 B 0.22671913980366 0.56005247313699 0.95833333333333 10.811 > 47 73 O 0.66666666666667 0.23144690305441 0.29166666666667 15.999 > 73 74 O 0.66666666666667 0.23144690305441 0.79166666666667 15.999 > 73 75 O 0.43521976361225 0.66666666666667 0.20833333333333 15.999 > 75 76 O 0.43521976361225 0.66666666666667 0.70833333333333 15.999 > 75 77 O 0.66666666666667 0.43521976361225 0.04166666666667 15.999 > 77 78 O 0.66666666666667 0.43521976361225 0.54166666666667 15.999 > 77 79 O 0.66666666666667 0.12929207587143 0.04166666666667 15.999 > 79 80 O 0.66666666666667 0.12929207587143 0.54166666666667 15.999 > 79 81 O 0.53737459079524 0.66666666666667 0.45833333333333 15.999 > 81 82 O 0.53737459079524 0.66666666666667 0.95833333333333 15.999 > 81 83 O 0.79595874253809 0.79595874253809 0.12500000000000 15.999 > 83 84 O 0.79595874253809 0.79595874253809 0.62500000000000 15.999 > 83 85 O 0.79595874253809 0.00000000000000 0.37500000000000 15.999 > 85 86 O 0.79595874253809 0.00000000000000 0.87500000000000 15.999 > 85 87 O 0.89811356972108 0.00000000000000 0.12500000000000 15.999 > 87 88 O 0.89811356972108 0.00000000000000 0.62500000000000 15.999 > 87 89 O 0.89811356972108 0.89811356972108 0.37500000000000 15.999 > 89 90 O 0.89811356972108 0.89811356972108 0.87500000000000 15.999 > 89 91 O 0.43521976361225 0.76855309694559 0.45833333333333 15.999 > 91 92 O 0.43521976361225 0.76855309694559 0.95833333333333 15.999 > 91 93 O 0.66666666666667 0.53737459079524 0.29166666666667 15.999 > 93 94 O 0.66666666666667 0.53737459079524 0.79166666666667 15.999 > 93 95 O 0.53737459079524 0.87070792412857 0.20833333333333 15.999 > 95 96 O 0.53737459079524 0.87070792412857 0.70833333333333 15.999 > 95 97 O 0.33333333333333 0.56478023638775 0.45833333333333 15.999 > 73 98 O 0.33333333333333 0.56478023638775 0.95833333333333 15.999 > 73 99 O 0.10188643027892 0.00000000000000 0.37500000000000 15.999 > 75 100 O 0.10188643027892 0.00000000000000 0.87500000000000 15.999 > 75 101 O 0.33333333333333 0.76855309694559 0.20833333333333 15.999 > 77 102 O 0.33333333333333 0.76855309694559 0.70833333333333 15.999 > 77 103 O 0.33333333333333 0.46262540920476 0.20833333333333 15.999 > 79 104 O 0.33333333333333 0.46262540920476 0.70833333333333 15.999 > 79 105 O 0.20404125746191 0.00000000000000 0.12500000000000 15.999 > 81 106 O 0.20404125746191 0.00000000000000 0.62500000000000 15.999 > 81 107 O 0.46262540920476 0.12929207587143 0.29166666666667 15.999 > 83 108 O 0.46262540920476 0.12929207587143 0.79166666666667 15.999 > 83 109 O 0.46262540920476 0.33333333333333 0.04166666666667 15.999 > 85 110 O 0.46262540920476 0.33333333333333 0.54166666666667 15.999 > 85 111 O 0.56478023638775 0.33333333333333 0.29166666666667 15.999 > 87 112 O 0.56478023638775 0.33333333333333 0.79166666666667 15.999 > 87 113 O 0.56478023638775 0.23144690305441 0.04166666666667 15.999 > 89 114 O 0.56478023638775 0.23144690305441 0.54166666666667 15.999 > 89 115 O 0.10188643027892 0.10188643027892 0.12500000000000 15.999 > 91 116 O 0.10188643027892 0.10188643027892 0.62500000000000 15.999 > 91 117 O 0.33333333333333 0.87070792412857 0.45833333333333 15.999 > 93 118 O 0.33333333333333 0.87070792412857 0.95833333333333 15.999 > 93 119 O 0.20404125746191 0.20404125746191 0.37500000000000 15.999 > 95 120 O 0.20404125746191 0.20404125746191 0.87500000000000 15.999 > 95 121 O 0.00000000000000 0.89811356972108 0.12500000000000 15.999 > 73 122 O 0.00000000000000 0.89811356972108 0.62500000000000 15.999 > 73 123 O 0.76855309694559 0.33333333333333 0.04166666666667 15.999 > 75 124 O 0.76855309694559 0.33333333333333 0.54166666666667 15.999 > 75 125 O 0.00000000000000 0.10188643027892 0.37500000000000 15.999 > 77 126 O 0.00000000000000 0.10188643027892 0.87500000000000 15.999 > 77 127 O 0.00000000000000 0.79595874253809 0.37500000000000 15.999 > 79 128 O 0.00000000000000 0.79595874253809 0.87500000000000 15.999 > 79 129 O 0.87070792412857 0.33333333333333 0.29166666666667 15.999 > 81 130 O 0.87070792412857 0.33333333333333 0.79166666666667 15.999 > 81 131 O 0.12929207587143 0.46262540920476 0.45833333333333 15.999 > 83 132 O 0.12929207587143 0.46262540920476 0.95833333333333 15.999 > 83 133 O 0.12929207587143 0.66666666666667 0.20833333333333 15.999 > 85 134 O 0.12929207587143 0.66666666666667 0.70833333333333 15.999 > 85 135 O 0.23144690305441 0.66666666666667 0.45833333333333 15.999 > 87 136 O 0.23144690305441 0.66666666666667 0.95833333333333 15.999 > 87 137 O 0.23144690305441 0.56478023638775 0.20833333333333 15.999 > 89 138 O 0.23144690305441 0.56478023638775 0.70833333333333 15.999 > 89 139 O 0.76855309694559 0.43521976361225 0.29166666666667 15.999 > 91 140 O 0.76855309694559 0.43521976361225 0.79166666666667 15.999 > 91 141 O 0.00000000000000 0.20404125746191 0.12500000000000 15.999 > 93 142 O 0.00000000000000 0.20404125746191 0.62500000000000 15.999 > 93 143 O 0.87070792412857 0.53737459079524 0.04166666666667 15.999 > 95 144 O 0.87070792412857 0.53737459079524 0.54166666666667 15.999 > 95 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.7700281 0.0000000 0.0000000 0.0000000 2.7700281 0.0000000 0.0000000 0.0000000 2.4302510 -------------------------- Born effective charges -------------------------- 1 Cs 1.3888387 0.0328835 0.0942814 0.0328835 1.3508681 0.0544334 0.1181406 0.0682085 1.3376950 2 Cs 1.3318828 0.0000000 -0.0000000 -0.0000000 1.4078240 -0.1088668 -0.0000000 -0.1364170 1.3376950 3 Cs 1.3888387 0.0328835 0.0942814 0.0328835 1.3508681 0.0544334 0.1181406 0.0682085 1.3376950 4 Cs 1.3888387 -0.0328835 -0.0942814 -0.0328835 1.3508681 0.0544334 -0.1181406 0.0682085 1.3376950 5 Cs 1.3888387 -0.0328835 -0.0942814 -0.0328835 1.3508681 0.0544334 -0.1181406 0.0682085 1.3376950 6 Cs 1.3318828 0.0000000 -0.0000000 -0.0000000 1.4078240 -0.1088668 -0.0000000 -0.1364170 1.3376950 7 B 3.0375701 0.0000000 -0.0000000 -0.0000000 2.3309061 0.0267290 0.0000000 0.0139858 0.4322376 8 B 2.5075721 0.3059945 0.0231480 0.3059945 2.8609041 -0.0133645 0.0121120 -0.0069929 0.4322376 9 B 2.5075721 -0.3059945 -0.0231480 -0.3059945 2.8609041 -0.0133645 -0.0121120 -0.0069929 0.4322376 10 B 3.0375701 0.0000000 -0.0000000 -0.0000000 2.3309061 0.0267290 0.0000000 0.0139858 0.4322376 11 B 2.5075721 -0.3059945 -0.0231480 -0.3059945 2.8609041 -0.0133645 -0.0121120 -0.0069929 0.4322376 12 B 2.5075721 0.3059945 0.0231480 0.3059945 2.8609041 -0.0133645 0.0121120 -0.0069929 0.4322376 13 O -2.4170488 -0.5422489 0.0683848 -0.5422489 -1.7909137 0.0394820 0.0634954 0.0366591 -0.5307115 14 O -1.4778462 -0.0000000 -0.0000000 -0.0000000 -2.7301164 -0.0789640 -0.0000000 -0.0733181 -0.5307115 15 O -2.4170488 -0.5422489 0.0683848 -0.5422489 -1.7909137 0.0394820 0.0634954 0.0366591 -0.5307115 16 O -1.7181354 0.4017922 0.1092213 0.4017922 -2.1820850 0.0630590 0.0995481 0.0574741 -1.2392211 17 O -2.4140599 -0.0000000 -0.0000000 -0.0000000 -1.4861605 -0.1261179 -0.0000000 -0.1149482 -1.2392211 18 O -1.7181354 -0.4017922 -0.1092213 -0.4017922 -2.1820850 0.0630590 -0.0995481 0.0574741 -1.2392211 19 O -2.4140599 -0.0000000 -0.0000000 -0.0000000 -1.4861605 -0.1261179 -0.0000000 -0.1149482 -1.2392211 20 O -1.4778462 -0.0000000 -0.0000000 -0.0000000 -2.7301164 -0.0789640 -0.0000000 -0.0733181 -0.5307115 21 O -2.4170488 0.5422489 -0.0683848 0.5422489 -1.7909137 0.0394820 -0.0634954 0.0366591 -0.5307115 22 O -2.4170488 0.5422489 -0.0683848 0.5422489 -1.7909137 0.0394820 -0.0634954 0.0366591 -0.5307115 23 O -1.7181354 0.4017922 0.1092213 0.4017922 -2.1820850 0.0630590 0.0995481 0.0574741 -1.2392211 24 O -1.7181354 -0.4017922 -0.1092213 -0.4017922 -2.1820850 0.0630590 -0.0995481 0.0574741 -1.2392211 ---------------------------------------------------------------------------- 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[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 79, 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: 0.00000001 (yxy) 0.00000001 (yxy) 0.00000001 (yyx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zy) -0.00000000 (zy) 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 17:27:01]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 17:27:02]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 2] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.804916869973467 3.928820586692199 2.761468829999997 b -6.804916869973454 3.928820586692199 2.761468829999997 c 0.000000000000006 -7.857641173384409 2.761468829999997 Atomic positions (fractional): 1 Cs 0.25000000000000 0.69078038179077 0.80921961820923 132.905 2 Cs 0.69078038179077 0.80921961820923 0.25000000000000 132.905 3 Cs 0.75000000000000 0.30921961820923 0.19078038179077 132.905 4 Cs 0.19078038179077 0.75000000000000 0.30921961820923 132.905 5 Cs 0.80921961820923 0.25000000000000 0.69078038179077 132.905 6 Cs 0.30921961820923 0.19078038179078 0.75000000000000 132.905 7 B 0.35661419352968 0.14338580647033 0.25000000000000 10.811 8 B 0.85661419352968 0.75000000000000 0.64338580647032 10.811 9 B 0.75000000000000 0.64338580647032 0.85661419352968 10.811 10 B 0.64338580647032 0.85661419352968 0.75000000000000 10.811 11 B 0.25000000000000 0.35661419352968 0.14338580647032 10.811 12 B 0.14338580647032 0.25000000000000 0.35661419352968 10.811 13 O 0.25000000000000 0.14811356972108 0.35188643027892 15.999 14 O 0.85188643027892 0.64811356972108 0.75000000000000 15.999 15 O 0.75000000000000 0.85188643027892 0.64811356972108 15.999 16 O 0.75000000000000 0.54595874253809 0.95404125746191 15.999 17 O 0.45404125746191 0.04595874253810 0.25000000000000 15.999 18 O 0.04595874253809 0.25000000000000 0.45404125746191 15.999 19 O 0.54595874253809 0.95404125746191 0.75000000000000 15.999 20 O 0.14811356972108 0.35188643027892 0.25000000000000 15.999 21 O 0.64811356972108 0.75000000000000 0.85188643027892 15.999 22 O 0.35188643027892 0.25000000000000 0.14811356972108 15.999 23 O 0.25000000000000 0.45404125746191 0.04595874253809 15.999 24 O 0.95404125746191 0.75000000000000 0.54595874253809 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.609833739946922 0.000000000000000 0.000000000000000 b -6.804916869973461 11.786461760076609 0.000000000000000 c 0.000000000000000 0.000000000000000 16.568812980000001 Atomic positions (fractional): 1 Cs 0.66666666666667 0.77411371512411 0.29166666666667 132.905 > 1 2 Cs 0.66666666666667 0.77411371512411 0.79166666666667 132.905 > 1 3 Cs 0.77411371512411 0.66666666666667 0.45833333333333 132.905 > 3 4 Cs 0.77411371512411 0.66666666666667 0.95833333333333 132.905 > 3 5 Cs 0.66666666666667 0.89255295154256 0.04166666666667 132.905 > 5 6 Cs 0.66666666666667 0.89255295154256 0.54166666666667 132.905 > 5 7 Cs 0.77411371512411 0.10744704845744 0.20833333333333 132.905 > 7 8 Cs 0.77411371512411 0.10744704845744 0.70833333333333 132.905 > 7 9 Cs 0.55921961820923 0.55921961820923 0.12500000000000 132.905 > 9 10 Cs 0.55921961820923 0.55921961820923 0.62500000000000 132.905 > 9 11 Cs 0.55921961820923 0.00000000000000 0.37500000000000 132.905 > 11 12 Cs 0.55921961820923 0.00000000000000 0.87500000000000 132.905 > 11 13 Cs 0.33333333333333 0.10744704845744 0.45833333333333 132.905 > 1 14 Cs 0.33333333333333 0.10744704845744 0.95833333333333 132.905 > 1 15 Cs 0.44078038179077 0.00000000000000 0.12500000000000 132.905 > 3 16 Cs 0.44078038179077 0.00000000000000 0.62500000000000 132.905 > 3 17 Cs 0.33333333333333 0.22588628487589 0.20833333333333 132.905 > 5 18 Cs 0.33333333333333 0.22588628487589 0.70833333333333 132.905 > 5 19 Cs 0.44078038179077 0.44078038179077 0.37500000000000 132.905 > 7 20 Cs 0.44078038179077 0.44078038179077 0.87500000000000 132.905 > 7 21 Cs 0.22588628487589 0.89255295154256 0.29166666666667 132.905 > 9 22 Cs 0.22588628487589 0.89255295154256 0.79166666666667 132.905 > 9 23 Cs 0.22588628487589 0.33333333333333 0.04166666666667 132.905 > 11 24 Cs 0.22588628487589 0.33333333333333 0.54166666666667 132.905 > 11 25 Cs 0.00000000000000 0.44078038179077 0.12500000000000 132.905 > 1 26 Cs 0.00000000000000 0.44078038179077 0.62500000000000 132.905 > 1 27 Cs 0.10744704845744 0.33333333333333 0.29166666666667 132.905 > 3 28 Cs 0.10744704845744 0.33333333333333 0.79166666666667 132.905 > 3 29 Cs 0.00000000000000 0.55921961820923 0.37500000000000 132.905 > 5 30 Cs 0.00000000000000 0.55921961820923 0.87500000000000 132.905 > 5 31 Cs 0.10744704845744 0.77411371512411 0.04166666666667 132.905 > 7 32 Cs 0.10744704845744 0.77411371512411 0.54166666666667 132.905 > 7 33 Cs 0.89255295154256 0.22588628487589 0.45833333333333 132.905 > 9 34 Cs 0.89255295154256 0.22588628487589 0.95833333333333 132.905 > 9 35 Cs 0.89255295154256 0.66666666666667 0.20833333333333 132.905 > 11 36 Cs 0.89255295154256 0.66666666666667 0.70833333333333 132.905 > 11 37 B 0.43994752686301 0.66666666666667 0.45833333333333 10.811 > 37 38 B 0.43994752686301 0.66666666666667 0.95833333333333 10.811 > 37 39 B 0.43994752686301 0.77328086019634 0.20833333333333 10.811 > 39 40 B 0.43994752686301 0.77328086019634 0.70833333333333 10.811 > 39 41 B 0.66666666666667 0.22671913980366 0.04166666666667 10.811 > 41 42 B 0.66666666666667 0.22671913980366 0.54166666666667 10.811 > 41 43 B 0.89338580647032 0.00000000000000 0.37500000000000 10.811 > 43 44 B 0.89338580647032 0.00000000000000 0.87500000000000 10.811 > 43 45 B 0.66666666666667 0.43994752686301 0.29166666666667 10.811 > 45 46 B 0.66666666666667 0.43994752686301 0.79166666666667 10.811 > 45 47 B 0.89338580647032 0.89338580647032 0.12500000000000 10.811 > 47 48 B 0.89338580647032 0.89338580647032 0.62500000000000 10.811 > 47 49 B 0.10661419352968 0.00000000000000 0.12500000000000 10.811 > 37 50 B 0.10661419352968 0.00000000000000 0.62500000000000 10.811 > 37 51 B 0.10661419352968 0.10661419352968 0.37500000000000 10.811 > 39 52 B 0.10661419352968 0.10661419352968 0.87500000000000 10.811 > 39 53 B 0.33333333333333 0.56005247313699 0.20833333333333 10.811 > 41 54 B 0.33333333333333 0.56005247313699 0.70833333333333 10.811 > 41 55 B 0.56005247313699 0.33333333333333 0.04166666666667 10.811 > 43 56 B 0.56005247313699 0.33333333333333 0.54166666666667 10.811 > 43 57 B 0.33333333333333 0.77328086019634 0.45833333333333 10.811 > 45 58 B 0.33333333333333 0.77328086019634 0.95833333333333 10.811 > 45 59 B 0.56005247313699 0.22671913980366 0.29166666666667 10.811 > 47 60 B 0.56005247313699 0.22671913980366 0.79166666666667 10.811 > 47 61 B 0.77328086019634 0.33333333333333 0.29166666666667 10.811 > 37 62 B 0.77328086019634 0.33333333333333 0.79166666666667 10.811 > 37 63 B 0.77328086019634 0.43994752686301 0.04166666666667 10.811 > 39 64 B 0.77328086019634 0.43994752686301 0.54166666666667 10.811 > 39 65 B 0.00000000000000 0.89338580647032 0.37500000000000 10.811 > 41 66 B 0.00000000000000 0.89338580647032 0.87500000000000 10.811 > 41 67 B 0.22671913980366 0.66666666666667 0.20833333333333 10.811 > 43 68 B 0.22671913980366 0.66666666666667 0.70833333333333 10.811 > 43 69 B 0.00000000000000 0.10661419352968 0.12500000000000 10.811 > 45 70 B 0.00000000000000 0.10661419352968 0.62500000000000 10.811 > 45 71 B 0.22671913980366 0.56005247313699 0.45833333333333 10.811 > 47 72 B 0.22671913980366 0.56005247313699 0.95833333333333 10.811 > 47 73 O 0.66666666666667 0.23144690305441 0.29166666666667 15.999 > 73 74 O 0.66666666666667 0.23144690305441 0.79166666666667 15.999 > 73 75 O 0.43521976361225 0.66666666666667 0.20833333333333 15.999 > 75 76 O 0.43521976361225 0.66666666666667 0.70833333333333 15.999 > 75 77 O 0.66666666666667 0.43521976361225 0.04166666666667 15.999 > 77 78 O 0.66666666666667 0.43521976361225 0.54166666666667 15.999 > 77 79 O 0.66666666666667 0.12929207587143 0.04166666666667 15.999 > 79 80 O 0.66666666666667 0.12929207587143 0.54166666666667 15.999 > 79 81 O 0.53737459079524 0.66666666666667 0.45833333333333 15.999 > 81 82 O 0.53737459079524 0.66666666666667 0.95833333333333 15.999 > 81 83 O 0.79595874253809 0.79595874253809 0.12500000000000 15.999 > 83 84 O 0.79595874253809 0.79595874253809 0.62500000000000 15.999 > 83 85 O 0.79595874253809 0.00000000000000 0.37500000000000 15.999 > 85 86 O 0.79595874253809 0.00000000000000 0.87500000000000 15.999 > 85 87 O 0.89811356972108 0.00000000000000 0.12500000000000 15.999 > 87 88 O 0.89811356972108 0.00000000000000 0.62500000000000 15.999 > 87 89 O 0.89811356972108 0.89811356972108 0.37500000000000 15.999 > 89 90 O 0.89811356972108 0.89811356972108 0.87500000000000 15.999 > 89 91 O 0.43521976361225 0.76855309694559 0.45833333333333 15.999 > 91 92 O 0.43521976361225 0.76855309694559 0.95833333333333 15.999 > 91 93 O 0.66666666666667 0.53737459079524 0.29166666666667 15.999 > 93 94 O 0.66666666666667 0.53737459079524 0.79166666666667 15.999 > 93 95 O 0.53737459079524 0.87070792412857 0.20833333333333 15.999 > 95 96 O 0.53737459079524 0.87070792412857 0.70833333333333 15.999 > 95 97 O 0.33333333333333 0.56478023638775 0.45833333333333 15.999 > 73 98 O 0.33333333333333 0.56478023638775 0.95833333333333 15.999 > 73 99 O 0.10188643027892 0.00000000000000 0.37500000000000 15.999 > 75 100 O 0.10188643027892 0.00000000000000 0.87500000000000 15.999 > 75 101 O 0.33333333333333 0.76855309694559 0.20833333333333 15.999 > 77 102 O 0.33333333333333 0.76855309694559 0.70833333333333 15.999 > 77 103 O 0.33333333333333 0.46262540920476 0.20833333333333 15.999 > 79 104 O 0.33333333333333 0.46262540920476 0.70833333333333 15.999 > 79 105 O 0.20404125746191 0.00000000000000 0.12500000000000 15.999 > 81 106 O 0.20404125746191 0.00000000000000 0.62500000000000 15.999 > 81 107 O 0.46262540920476 0.12929207587143 0.29166666666667 15.999 > 83 108 O 0.46262540920476 0.12929207587143 0.79166666666667 15.999 > 83 109 O 0.46262540920476 0.33333333333333 0.04166666666667 15.999 > 85 110 O 0.46262540920476 0.33333333333333 0.54166666666667 15.999 > 85 111 O 0.56478023638775 0.33333333333333 0.29166666666667 15.999 > 87 112 O 0.56478023638775 0.33333333333333 0.79166666666667 15.999 > 87 113 O 0.56478023638775 0.23144690305441 0.04166666666667 15.999 > 89 114 O 0.56478023638775 0.23144690305441 0.54166666666667 15.999 > 89 115 O 0.10188643027892 0.10188643027892 0.12500000000000 15.999 > 91 116 O 0.10188643027892 0.10188643027892 0.62500000000000 15.999 > 91 117 O 0.33333333333333 0.87070792412857 0.45833333333333 15.999 > 93 118 O 0.33333333333333 0.87070792412857 0.95833333333333 15.999 > 93 119 O 0.20404125746191 0.20404125746191 0.37500000000000 15.999 > 95 120 O 0.20404125746191 0.20404125746191 0.87500000000000 15.999 > 95 121 O 0.00000000000000 0.89811356972108 0.12500000000000 15.999 > 73 122 O 0.00000000000000 0.89811356972108 0.62500000000000 15.999 > 73 123 O 0.76855309694559 0.33333333333333 0.04166666666667 15.999 > 75 124 O 0.76855309694559 0.33333333333333 0.54166666666667 15.999 > 75 125 O 0.00000000000000 0.10188643027892 0.37500000000000 15.999 > 77 126 O 0.00000000000000 0.10188643027892 0.87500000000000 15.999 > 77 127 O 0.00000000000000 0.79595874253809 0.37500000000000 15.999 > 79 128 O 0.00000000000000 0.79595874253809 0.87500000000000 15.999 > 79 129 O 0.87070792412857 0.33333333333333 0.29166666666667 15.999 > 81 130 O 0.87070792412857 0.33333333333333 0.79166666666667 15.999 > 81 131 O 0.12929207587143 0.46262540920476 0.45833333333333 15.999 > 83 132 O 0.12929207587143 0.46262540920476 0.95833333333333 15.999 > 83 133 O 0.12929207587143 0.66666666666667 0.20833333333333 15.999 > 85 134 O 0.12929207587143 0.66666666666667 0.70833333333333 15.999 > 85 135 O 0.23144690305441 0.66666666666667 0.45833333333333 15.999 > 87 136 O 0.23144690305441 0.66666666666667 0.95833333333333 15.999 > 87 137 O 0.23144690305441 0.56478023638775 0.20833333333333 15.999 > 89 138 O 0.23144690305441 0.56478023638775 0.70833333333333 15.999 > 89 139 O 0.76855309694559 0.43521976361225 0.29166666666667 15.999 > 91 140 O 0.76855309694559 0.43521976361225 0.79166666666667 15.999 > 91 141 O 0.00000000000000 0.20404125746191 0.12500000000000 15.999 > 93 142 O 0.00000000000000 0.20404125746191 0.62500000000000 15.999 > 93 143 O 0.87070792412857 0.53737459079524 0.04166666666667 15.999 > 95 144 O 0.87070792412857 0.53737459079524 0.54166666666667 15.999 > 95 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.7700281 0.0000000 0.0000000 0.0000000 2.7700281 0.0000000 0.0000000 0.0000000 2.4302510 -------------------------- Born effective charges -------------------------- 1 Cs 1.3888387 0.0328835 0.0942814 0.0328835 1.3508681 0.0544334 0.1181406 0.0682085 1.3376950 2 Cs 1.3318828 0.0000000 -0.0000000 -0.0000000 1.4078240 -0.1088668 -0.0000000 -0.1364170 1.3376950 3 Cs 1.3888387 0.0328835 0.0942814 0.0328835 1.3508681 0.0544334 0.1181406 0.0682085 1.3376950 4 Cs 1.3888387 -0.0328835 -0.0942814 -0.0328835 1.3508681 0.0544334 -0.1181406 0.0682085 1.3376950 5 Cs 1.3888387 -0.0328835 -0.0942814 -0.0328835 1.3508681 0.0544334 -0.1181406 0.0682085 1.3376950 6 Cs 1.3318828 0.0000000 -0.0000000 -0.0000000 1.4078240 -0.1088668 -0.0000000 -0.1364170 1.3376950 7 B 3.0375701 0.0000000 -0.0000000 -0.0000000 2.3309061 0.0267290 0.0000000 0.0139858 0.4322376 8 B 2.5075721 0.3059945 0.0231480 0.3059945 2.8609041 -0.0133645 0.0121120 -0.0069929 0.4322376 9 B 2.5075721 -0.3059945 -0.0231480 -0.3059945 2.8609041 -0.0133645 -0.0121120 -0.0069929 0.4322376 10 B 3.0375701 0.0000000 -0.0000000 -0.0000000 2.3309061 0.0267290 0.0000000 0.0139858 0.4322376 11 B 2.5075721 -0.3059945 -0.0231480 -0.3059945 2.8609041 -0.0133645 -0.0121120 -0.0069929 0.4322376 12 B 2.5075721 0.3059945 0.0231480 0.3059945 2.8609041 -0.0133645 0.0121120 -0.0069929 0.4322376 13 O -2.4170488 -0.5422489 0.0683848 -0.5422489 -1.7909137 0.0394820 0.0634954 0.0366591 -0.5307115 14 O -1.4778462 -0.0000000 -0.0000000 -0.0000000 -2.7301164 -0.0789640 -0.0000000 -0.0733181 -0.5307115 15 O -2.4170488 -0.5422489 0.0683848 -0.5422489 -1.7909137 0.0394820 0.0634954 0.0366591 -0.5307115 16 O -1.7181354 0.4017922 0.1092213 0.4017922 -2.1820850 0.0630590 0.0995481 0.0574741 -1.2392211 17 O -2.4140599 -0.0000000 -0.0000000 -0.0000000 -1.4861605 -0.1261179 -0.0000000 -0.1149482 -1.2392211 18 O -1.7181354 -0.4017922 -0.1092213 -0.4017922 -2.1820850 0.0630590 -0.0995481 0.0574741 -1.2392211 19 O -2.4140599 -0.0000000 -0.0000000 -0.0000000 -1.4861605 -0.1261179 -0.0000000 -0.1149482 -1.2392211 20 O -1.4778462 -0.0000000 -0.0000000 -0.0000000 -2.7301164 -0.0789640 -0.0000000 -0.0733181 -0.5307115 21 O -2.4170488 0.5422489 -0.0683848 0.5422489 -1.7909137 0.0394820 -0.0634954 0.0366591 -0.5307115 22 O -2.4170488 0.5422489 -0.0683848 0.5422489 -1.7909137 0.0394820 -0.0634954 0.0366591 -0.5307115 23 O -1.7181354 0.4017922 0.1092213 0.4017922 -2.1820850 0.0630590 0.0995481 0.0574741 -1.2392211 24 O -1.7181354 -0.4017922 -0.1092213 -0.4017922 -2.1820850 0.0630590 -0.0995481 0.0574741 -1.2392211 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (yxy) 0.00000001 (yxy) 0.00000001 (yyx) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 7 7 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.54, Number of G-points: 321, Lambda: 0.09 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/44) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 1.043 ( 0.000 0.000 0.000) 0.000 1.064 ( 0.000 0.000 0.000) 0.000 1.149 ( 0.000 0.000 0.000) 0.000 1.149 ( 0.000 0.000 0.000) 0.000 1.454 ( 0.000 0.000 0.000) 0.000 1.454 ( 0.000 0.000 0.000) 0.000 1.537 ( 0.000 0.000 0.000) 0.000 1.651 ( 0.000 0.000 0.000) 0.000 1.651 ( 0.000 0.000 0.000) 0.000 1.837 ( 0.000 0.000 0.000) 0.000 2.129 ( 0.000 0.000 0.000) 0.000 2.129 ( 0.000 0.000 0.000) 0.000 2.479 ( 0.000 0.000 0.000) 0.000 2.521 ( 0.000 0.000 0.000) 0.000 2.521 ( 0.000 0.000 0.000) 0.000 2.604 ( 0.000 0.000 0.000) 0.000 2.651 ( 0.000 0.000 0.000) 0.000 3.089 ( 0.000 0.000 0.000) 0.000 3.089 ( 0.000 0.000 0.000) 0.000 3.516 ( 0.000 0.000 0.000) 0.000 3.516 ( 0.000 0.000 0.000) 0.000 3.745 ( 0.000 0.000 0.000) 0.000 3.768 ( 0.000 0.000 0.000) 0.000 3.768 ( 0.000 0.000 0.000) 0.000 3.811 ( 0.000 0.000 0.000) 0.000 3.833 ( 0.000 0.000 0.000) 0.000 3.833 ( 0.000 0.000 0.000) 0.000 4.608 ( 0.000 0.000 0.000) 0.000 4.608 ( 0.000 0.000 0.000) 0.000 4.712 ( 0.000 0.000 0.000) 0.000 4.712 ( 0.000 0.000 0.000) 0.000 5.052 ( 0.000 0.000 0.000) 0.000 5.120 ( 0.000 0.000 0.000) 0.000 10.715 ( 0.000 0.000 0.000) 0.000 10.715 ( 0.000 0.000 0.000) 0.000 10.854 ( 0.000 0.000 0.000) 0.000 10.854 ( 0.000 0.000 0.000) 0.000 13.455 ( 0.000 0.000 0.000) 0.000 13.455 ( 0.000 0.000 0.000) 0.000 13.494 ( 0.000 0.000 0.000) 0.000 13.494 ( 0.000 0.000 0.000) 0.000 17.219 ( 0.000 0.000 0.000) 0.000 17.228 ( 0.000 0.000 0.000) 0.000 17.562 ( 0.000 0.000 0.000) 0.000 17.570 ( 0.000 0.000 0.000) 0.000 20.335 ( 0.000 0.000 0.000) 0.000 20.335 ( 0.000 0.000 0.000) 0.000 20.588 ( 0.000 0.000 0.000) 0.000 20.588 ( 0.000 0.000 0.000) 0.000 21.088 ( 0.000 0.000 0.000) 0.000 21.652 ( 0.000 0.000 0.000) 0.000 22.224 ( 0.000 0.000 0.000) 0.000 22.235 ( 0.000 0.000 0.000) 0.000 27.697 ( 0.000 0.000 0.000) 0.000 27.697 ( 0.000 0.000 0.000) 0.000 27.776 ( 0.000 0.000 0.000) 0.000 27.776 ( 0.000 0.000 0.000) 0.000 32.048 ( 0.000 0.000 0.000) 0.000 32.048 ( 0.000 0.000 0.000) 0.000 35.366 ( 0.000 0.000 0.000) 0.000 35.366 ( 0.000 0.000 0.000) 0.000 35.682 ( 0.000 0.000 0.000) 0.000 35.682 ( 0.000 0.000 0.000) 0.000 41.402 ( 0.000 0.000 0.000) 0.000 41.402 ( 0.000 0.000 0.000) 0.000 41.580 ( 0.000 0.000 0.000) 0.000 41.580 ( 0.000 0.000 0.000) 0.000 44.489 ( 0.000 0.000 0.000) 0.000 44.802 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/44) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.347 ( 12.233 7.063 9.353) 16.941 0.348 ( 8.367 4.831 12.172) 15.540 0.584 ( 18.800 10.854 17.603) 27.949 1.099 ( -5.206 -3.006 1.099) 6.111 1.125 ( 3.155 1.822 3.576) 5.105 1.150 ( 1.899 1.096 0.650) 2.287 1.245 ( -0.065 -0.038 3.283) 3.284 1.435 ( -2.525 -1.458 0.939) 3.063 1.439 ( -1.379 -0.796 -0.131) 1.597 1.538 ( 1.925 1.112 -2.272) 3.179 1.680 ( 0.453 0.262 2.576) 2.629 1.681 ( 0.238 0.138 3.117) 3.129 1.830 ( 1.942 1.121 -2.180) 3.127 2.116 ( -0.832 -0.481 -0.789) 1.243 2.177 ( 6.010 3.470 -3.360) 7.711 2.438 ( -2.957 -1.707 -5.763) 6.699 2.485 ( -1.983 -1.145 -2.109) 3.112 2.577 ( -1.266 -0.731 -1.757) 2.285 2.686 ( 0.091 0.052 3.127) 3.129 3.010 ( -17.751 -10.249 12.622) 24.072 3.052 ( -2.348 -1.355 -2.471) 3.668 3.120 ( -7.280 -4.203 9.322) 12.553 3.524 ( 2.329 1.345 -1.030) 2.880 3.641 ( 1.557 0.899 -3.469) 3.908 3.713 ( -2.394 -1.382 -0.566) 2.822 3.715 ( -2.377 -1.372 -1.934) 3.357 3.813 ( 4.830 2.788 -3.333) 6.497 3.843 ( -2.958 -1.708 2.894) 4.477 3.860 ( -0.689 -0.398 4.749) 4.816 4.020 ( 9.059 5.230 -10.805) 15.039 4.545 ( 0.575 0.332 -5.413) 5.454 4.579 ( 1.893 1.093 -3.686) 4.286 4.699 ( -7.392 -4.268 4.672) 9.731 4.824 ( 6.611 3.817 -1.852) 7.856 5.174 ( 13.230 7.638 1.376) 15.338 5.965 ( -30.050 -17.349 21.208) 40.667 10.709 ( -0.457 -0.264 -0.220) 0.571 10.774 ( 5.093 2.940 -4.621) 7.479 10.852 ( -1.073 -0.620 0.638) 1.394 10.855 ( 0.343 0.198 -0.198) 0.443 13.457 ( 0.203 0.117 0.121) 0.264 13.460 ( 0.657 0.380 0.014) 0.759 13.493 ( -0.233 -0.134 0.098) 0.286 13.502 ( 0.443 0.256 0.199) 0.549 17.227 ( 0.166 0.096 0.728) 0.753 17.235 ( 0.542 0.313 0.088) 0.631 17.562 ( 0.082 0.047 -0.109) 0.144 17.572 ( 0.114 0.066 0.144) 0.195 20.346 ( 0.028 0.016 1.252) 1.252 20.348 ( 0.158 0.091 1.317) 1.329 20.576 ( -0.323 -0.187 -1.195) 1.252 20.576 ( -0.201 -0.116 -1.291) 1.312 21.320 ( -12.914 -7.456 12.108) 19.208 21.634 ( 0.459 0.265 -2.348) 2.407 22.222 ( -0.119 -0.069 -0.095) 0.167 22.232 ( -0.247 -0.143 -0.076) 0.296 27.690 ( -0.972 -0.561 0.025) 1.123 27.719 ( 1.603 0.925 -1.465) 2.360 27.774 ( -0.069 -0.040 -0.209) 0.224 27.775 ( 0.054 0.031 -0.153) 0.165 32.048 ( -0.000 -0.000 -0.013) 0.013 32.048 ( -0.010 -0.006 0.018) 0.022 35.392 ( -0.487 -0.281 3.238) 3.286 35.428 ( 1.817 1.049 5.476) 5.864 35.681 ( 2.154 1.243 -1.900) 3.130 36.206 ( 42.569 24.577 -37.109) 61.590 41.412 ( -0.254 -0.147 1.268) 1.302 41.571 ( -1.420 -0.820 0.154) 1.647 41.615 ( 2.881 1.663 1.674) 3.724 42.027 ( 58.661 33.868 -47.675) 82.831 44.492 ( -1.213 -0.700 1.369) 1.958 44.769 ( -0.723 -0.417 -3.063) 3.174 ======================= Grid point 2 (3/44) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.638 ( 5.713 3.298 9.797) 11.811 0.650 ( 10.058 5.807 7.303) 13.719 1.056 ( 0.229 0.132 3.166) 3.177 1.102 ( 9.789 5.652 11.228) 15.933 1.122 ( 1.975 1.140 -3.288) 4.001 1.272 ( 0.940 0.543 3.366) 3.537 1.291 ( 0.069 0.040 2.196) 2.198 1.439 ( -1.749 -1.010 2.227) 3.006 1.444 ( 0.407 0.235 3.737) 3.766 1.521 ( 1.771 1.023 -0.960) 2.260 1.732 ( 1.992 1.150 0.543) 2.363 1.761 ( 1.779 1.027 4.693) 5.123 1.827 ( 3.191 1.842 -1.438) 3.955 2.069 ( -2.346 -1.354 -2.576) 3.738 2.192 ( 3.807 2.198 -3.144) 5.404 2.308 ( 0.733 0.423 -5.582) 5.646 2.418 ( -1.296 -0.748 -2.255) 2.707 2.511 ( -4.060 -2.344 -1.687) 4.982 2.751 ( 0.409 0.236 3.923) 3.951 2.949 ( -3.900 -2.251 -3.325) 5.597 2.965 ( -5.267 -3.041 1.033) 6.169 3.181 ( -4.135 -2.387 5.155) 7.027 3.543 ( 3.857 2.227 -1.978) 4.873 3.565 ( -2.949 -1.703 -6.461) 7.303 3.647 ( -0.796 -0.460 -1.443) 1.711 3.665 ( -2.687 -1.551 0.181) 3.108 3.775 ( 1.000 0.577 -3.161) 3.365 3.815 ( -4.916 -2.838 0.922) 5.751 3.955 ( -2.603 -1.503 7.725) 8.289 4.030 ( 6.261 3.615 -2.185) 7.553 4.480 ( -0.698 -0.403 -1.392) 1.608 4.557 ( 2.831 1.635 -2.825) 4.321 4.678 ( -6.451 -3.725 4.799) 8.861 4.852 ( 2.983 1.722 -3.081) 4.621 5.404 ( 16.043 9.262 0.355) 18.528 5.888 ( -19.579 -11.304 10.238) 24.818 10.701 ( -0.438 -0.253 0.132) 0.523 10.759 ( 1.809 1.044 -2.841) 3.526 10.849 ( -1.449 -0.837 1.127) 2.017 10.856 ( 0.685 0.395 -0.567) 0.973 13.464 ( 0.301 0.174 0.177) 0.390 13.471 ( 0.869 0.502 -0.062) 1.005 13.493 ( -0.112 -0.064 0.244) 0.275 13.511 ( 0.125 0.072 0.318) 0.349 17.244 ( -0.032 -0.019 1.061) 1.062 17.246 ( 1.026 0.592 -0.076) 1.187 17.562 ( 0.285 0.164 -0.067) 0.336 17.576 ( -0.032 -0.018 0.107) 0.113 20.379 ( 0.141 0.081 2.319) 2.325 20.383 ( 0.299 0.173 2.321) 2.347 20.540 ( -0.368 -0.212 -2.364) 2.402 20.540 ( -0.491 -0.283 -2.171) 2.243 21.362 ( -6.187 -3.572 8.281) 10.937 21.585 ( 1.031 0.595 -4.548) 4.701 22.218 ( -0.098 -0.057 -0.115) 0.162 22.226 ( -0.372 -0.215 -0.106) 0.443 27.677 ( -1.139 -0.657 0.389) 1.371 27.711 ( 0.483 0.279 -1.211) 1.333 27.770 ( -0.023 -0.013 -0.114) 0.117 27.773 ( 0.067 0.039 -0.164) 0.181 32.048 ( 0.020 0.011 -0.014) 0.027 32.048 ( -0.009 -0.005 0.015) 0.018 35.459 ( -1.249 -0.721 5.731) 5.909 35.586 ( 2.282 1.317 8.096) 8.514 35.675 ( 2.423 1.399 -1.894) 3.379 36.135 ( 18.912 10.919 -21.225) 30.453 41.437 ( 0.064 0.037 1.779) 1.781 41.547 ( -2.229 -1.287 0.003) 2.574 41.714 ( 3.560 2.056 4.244) 5.908 42.015 ( 24.279 14.018 -21.386) 35.261 44.504 ( -2.051 -1.184 2.691) 3.584 44.686 ( -0.548 -0.316 -5.051) 5.091 ======================= Grid point 3 (4/44) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.835 ( 2.004 1.157 6.094) 6.519 0.853 ( 5.275 3.045 2.317) 6.516 1.061 ( -2.444 -1.411 2.174) 3.563 1.082 ( 1.858 1.073 -4.052) 4.585 1.277 ( 0.045 0.026 1.214) 1.215 1.282 ( -0.015 -0.009 -0.691) 0.691 1.331 ( 0.531 0.307 2.833) 2.899 1.401 ( -1.367 -0.789 -3.030) 3.416 1.585 ( -1.406 -0.812 5.826) 6.048 1.611 ( 4.579 2.644 2.466) 5.835 1.758 ( 3.085 1.781 1.945) 4.058 1.842 ( -0.465 -0.269 -0.094) 0.545 1.908 ( 5.045 2.913 3.799) 6.955 1.994 ( -1.262 -0.729 -1.218) 1.899 2.184 ( 2.349 1.356 -1.722) 3.213 2.247 ( 0.704 0.407 -5.393) 5.454 2.386 ( 1.115 0.644 -1.238) 1.786 2.414 ( -5.306 -3.064 -0.160) 6.129 2.840 ( 2.593 1.497 3.536) 4.634 2.894 ( -0.141 -0.081 2.882) 2.887 2.904 ( -2.106 -1.216 -1.822) 3.039 3.076 ( -7.129 -4.116 -7.467) 11.114 3.490 ( -1.306 -0.754 3.147) 3.489 3.543 ( 2.146 1.239 -3.719) 4.469 3.643 ( 0.886 0.512 -0.241) 1.051 3.645 ( -1.131 -0.653 0.790) 1.526 3.745 ( 1.174 0.678 -1.955) 2.379 3.759 ( -4.254 -2.456 0.794) 4.976 4.033 ( -4.757 -2.746 6.987) 8.888 4.060 ( 6.221 3.592 -4.986) 8.744 4.486 ( -1.086 -0.627 3.192) 3.430 4.535 ( 1.773 1.024 -3.965) 4.462 4.713 ( -3.221 -1.860 7.132) 8.044 4.802 ( 1.927 1.113 -6.327) 6.707 5.613 ( 16.315 9.420 -2.585) 19.016 5.772 ( -16.988 -9.808 5.926) 20.491 10.706 ( -0.148 -0.085 1.033) 1.047 10.730 ( 0.364 0.210 -2.026) 2.069 10.851 ( -1.261 -0.728 1.237) 1.911 10.854 ( 1.000 0.577 -0.989) 1.520 13.471 ( 0.258 0.149 0.164) 0.340 13.476 ( 0.040 0.023 -0.154) 0.161 13.502 ( 0.692 0.400 0.232) 0.832 13.513 ( -0.473 -0.273 0.072) 0.550 17.257 ( 1.036 0.598 -0.432) 1.272 17.258 ( -0.576 -0.333 0.879) 1.102 17.568 ( 0.439 0.254 0.038) 0.509 17.574 ( -0.324 -0.187 -0.021) 0.375 20.428 ( 0.279 0.161 2.903) 2.921 20.433 ( 0.420 0.243 2.690) 2.733 20.488 ( -0.424 -0.245 -2.855) 2.896 20.490 ( -0.461 -0.266 -2.691) 2.743 21.430 ( -3.517 -2.030 7.344) 8.392 21.511 ( 1.953 1.128 -6.281) 6.674 22.216 ( 0.086 0.049 -0.045) 0.109 22.219 ( -0.300 -0.173 -0.057) 0.351 27.676 ( -0.622 -0.359 0.992) 1.225 27.692 ( 0.191 0.111 -1.356) 1.374 27.770 ( 0.040 0.023 0.071) 0.085 27.772 ( 0.028 0.016 -0.114) 0.118 32.048 ( 0.030 0.017 -0.012) 0.037 32.048 ( -0.021 -0.012 0.013) 0.027 35.544 ( -2.358 -1.361 6.791) 7.316 35.616 ( 3.525 2.035 -6.025) 7.271 35.812 ( -2.540 -1.466 13.906) 14.211 36.001 ( 8.845 5.106 -16.780) 19.644 41.472 ( 1.064 0.615 1.345) 1.822 41.511 ( -2.045 -1.181 -0.568) 2.429 41.846 ( -0.140 -0.081 7.760) 7.762 41.958 ( 9.163 5.290 -12.444) 16.334 44.533 ( -1.920 -1.108 4.096) 4.657 44.595 ( 0.692 0.399 -5.243) 5.304 ======================= Grid point 8 (5/44) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.516 ( 0.000 4.298 11.723) 12.486 0.587 ( 0.000 9.505 12.391) 15.616 0.911 ( 0.000 9.629 18.762) 21.088 1.096 ( 0.000 -1.091 -0.694) 1.293 1.100 ( -0.000 -0.675 -1.176) 1.356 1.265 ( 0.000 2.546 7.502) 7.922 1.323 ( 0.000 2.762 3.903) 4.781 1.456 ( 0.000 -0.837 2.618) 2.749 1.463 ( 0.000 -1.148 1.817) 2.149 1.477 ( -0.000 -0.852 -2.860) 2.984 1.722 ( 0.000 -1.394 1.667) 2.173 1.745 ( 0.000 1.874 3.501) 3.971 1.774 ( -0.000 1.160 -2.442) 2.704 2.101 ( 0.000 -1.823 -1.269) 2.221 2.140 ( -0.000 5.214 -1.470) 5.417 2.306 ( -0.000 -5.097 -7.067) 8.713 2.419 ( -0.000 2.436 -6.016) 6.490 2.563 ( -0.000 2.727 -2.117) 3.452 2.752 ( 0.000 0.308 3.958) 3.970 2.967 ( 0.000 -9.490 -2.626) 9.847 3.075 ( -0.000 2.076 -1.985) 2.872 3.325 ( 0.000 -10.269 6.899) 12.371 3.385 ( -0.000 -4.331 -5.619) 7.095 3.560 ( -0.000 2.412 -5.326) 5.846 3.664 ( 0.000 -6.553 -1.454) 6.712 3.718 ( -0.000 0.532 0.008) 0.532 3.765 ( -0.000 0.064 -1.424) 1.426 3.844 ( 0.000 -2.112 0.204) 2.122 3.974 ( -0.000 13.027 -4.776) 13.875 3.985 ( 0.000 -2.784 9.209) 9.621 4.507 ( -0.000 0.970 -0.301) 1.016 4.517 ( -0.000 1.938 -2.560) 3.211 4.757 ( 0.000 -4.840 0.832) 4.911 4.850 ( -0.000 4.519 1.001) 4.628 5.174 ( -0.000 9.860 1.006) 9.912 6.149 ( 0.000 -17.639 4.350) 18.167 10.715 ( -0.000 0.658 -0.045) 0.659 10.716 ( -0.000 1.169 -1.614) 1.992 10.840 ( 0.000 -2.393 0.096) 2.395 10.875 ( -0.000 1.057 0.483) 1.162 13.456 ( 0.000 -0.149 0.216) 0.263 13.466 ( -0.000 0.967 0.186) 0.985 13.496 ( 0.000 -0.467 0.154) 0.492 13.510 ( 0.000 0.559 0.694) 0.891 17.236 ( -0.000 0.716 0.006) 0.716 17.245 ( 0.000 0.122 1.302) 1.308 17.561 ( 0.000 -0.077 0.014) 0.078 17.576 ( 0.000 0.060 0.236) 0.243 20.377 ( 0.000 0.076 2.210) 2.211 20.378 ( 0.000 0.248 2.270) 2.284 20.543 ( -0.000 -0.457 -2.321) 2.365 20.547 ( -0.000 -0.064 -2.303) 2.304 21.458 ( 0.000 -7.627 5.626) 9.477 21.574 ( -0.000 0.495 -4.663) 4.689 22.220 ( 0.000 -0.195 -0.140) 0.239 22.230 ( 0.000 -0.257 -0.155) 0.300 27.690 ( 0.000 -0.818 -0.166) 0.835 27.704 ( -0.000 1.012 -0.442) 1.104 27.767 ( -0.000 -0.364 -0.374) 0.522 27.771 ( -0.000 0.020 -0.244) 0.245 32.048 ( -0.000 -0.002 -0.017) 0.018 32.048 ( 0.000 -0.001 0.015) 0.015 35.474 ( 0.000 -2.279 6.442) 6.833 35.565 ( 0.000 4.944 9.182) 10.429 35.652 ( -0.000 2.536 -2.400) 3.492 35.816 ( -0.000 25.370 -12.245) 28.171 41.440 ( 0.000 0.257 1.461) 1.483 41.584 ( -0.000 14.589 -5.435) 15.569 41.621 ( 0.000 -0.139 2.725) 2.729 41.694 ( -0.000 13.832 1.356) 13.898 44.527 ( 0.000 -1.324 2.582) 2.902 44.696 ( -0.000 -1.010 -5.224) 5.321 ======================= Grid point 9 (6/44) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.737 ( 3.728 3.160 7.894) 9.284 0.826 ( -0.810 5.835 9.356) 11.056 1.054 ( 0.944 -1.859 -0.905) 2.273 1.092 ( -0.183 0.175 0.981) 1.013 1.239 ( 2.283 2.724 6.887) 7.750 1.315 ( -1.719 -1.129 -1.089) 2.327 1.382 ( -4.344 -2.489 3.961) 6.384 1.434 ( -1.170 -2.117 0.414) 2.454 1.544 ( 1.815 3.250 6.785) 7.739 1.583 ( 1.765 1.180 7.137) 7.446 1.686 ( 2.395 1.630 -0.660) 2.971 1.808 ( 1.740 0.001 2.561) 3.096 1.842 ( 1.701 4.394 3.421) 5.823 2.040 ( -2.289 -2.307 -2.242) 3.948 2.142 ( 1.273 4.405 -4.011) 6.092 2.200 ( 1.784 1.591 -2.959) 3.804 2.344 ( 2.243 3.671 -5.514) 6.994 2.526 ( -3.462 2.522 -2.171) 4.802 2.812 ( -0.207 -0.189 2.761) 2.775 2.873 ( 0.626 -8.847 -0.806) 8.905 3.016 ( -4.753 2.425 -2.642) 5.954 3.216 ( -5.283 -5.738 -4.452) 8.980 3.427 ( 5.772 -3.027 2.073) 6.840 3.480 ( 2.711 0.068 -6.044) 6.624 3.615 ( 0.019 -4.325 0.196) 4.330 3.704 ( -2.467 0.501 -0.225) 2.528 3.735 ( 0.323 -1.411 -1.491) 2.078 3.819 ( -0.307 -2.779 -1.763) 3.306 3.960 ( 1.873 6.022 -4.135) 7.541 4.111 ( -2.144 -5.300 8.878) 10.560 4.499 ( 0.049 2.842 -0.789) 2.950 4.530 ( -0.908 4.242 0.070) 4.339 4.740 ( 1.091 -2.878 -0.029) 3.078 4.834 ( -4.943 3.293 -1.195) 6.059 5.301 ( 11.094 7.892 -0.940) 13.647 6.063 ( -8.483 -13.088 2.762) 15.839 10.696 ( 0.799 -0.622 -1.066) 1.470 10.721 ( -0.048 1.081 -0.286) 1.119 10.831 ( 0.927 -2.346 0.026) 2.523 10.883 ( -1.095 0.585 0.666) 1.409 13.462 ( 0.268 -0.128 0.304) 0.425 13.475 ( -0.007 0.954 0.042) 0.955 13.496 ( 0.175 -0.554 0.220) 0.621 13.525 ( -0.507 0.739 0.820) 1.215 17.242 ( 0.355 0.859 -0.096) 0.934 17.268 ( -0.304 -0.103 1.382) 1.419 17.562 ( 0.071 0.181 0.080) 0.210 17.579 ( -0.142 -0.074 0.192) 0.250 20.422 ( 0.236 0.061 2.686) 2.697 20.426 ( 0.151 0.406 2.796) 2.829 20.493 ( -0.130 -0.463 -2.915) 2.955 20.498 ( -0.208 -0.111 -2.998) 3.007 21.483 ( 0.685 0.702 -6.603) 6.675 21.503 ( -2.524 -4.090 5.765) 7.506 22.216 ( -0.004 -0.144 -0.166) 0.220 22.224 ( -0.144 -0.290 -0.176) 0.368 27.681 ( 0.212 -0.734 -0.346) 0.839 27.698 ( -0.710 0.535 -0.347) 0.955 27.761 ( 0.585 -0.582 -0.284) 0.873 27.768 ( 0.156 -0.046 -0.179) 0.242 32.048 ( 0.013 0.003 -0.006) 0.015 32.049 ( -0.009 -0.003 0.019) 0.021 35.562 ( 0.584 0.644 0.973) 1.305 35.613 ( -3.378 0.916 3.072) 4.657 35.765 ( 9.332 9.144 -5.233) 14.074 35.849 ( 0.557 7.681 8.016) 11.116 41.459 ( 0.272 1.185 0.191) 1.231 41.556 ( -2.077 5.372 -3.052) 6.519 41.735 ( 8.209 1.952 1.893) 8.647 41.849 ( 0.506 5.754 8.600) 10.359 44.566 ( -0.950 -1.642 3.648) 4.111 44.590 ( -0.029 -0.661 -5.945) 5.981 ======================= Grid point 10 (7/44) ======================= q-point: (-0.57 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.862 ( 0.510 2.001 0.573) 2.143 0.932 ( -2.966 -0.202 2.613) 3.958 1.033 ( -0.335 -1.238 -0.572) 1.404 1.127 ( -1.464 -1.042 4.068) 4.447 1.253 ( 0.536 -0.904 -2.330) 2.556 1.308 ( -1.104 -1.234 1.448) 2.200 1.394 ( -1.547 -3.450 3.377) 5.070 1.408 ( -4.655 -0.834 1.545) 4.975 1.543 ( 1.246 0.158 -3.688) 3.896 1.692 ( -1.815 -2.237 5.219) 5.962 1.823 ( -3.446 1.220 -3.954) 5.385 1.843 ( -0.914 3.110 3.192) 4.549 1.925 ( 6.340 -0.245 5.339) 8.292 1.982 ( -2.821 -5.009 -2.309) 6.196 2.166 ( 5.865 7.375 0.524) 9.438 2.238 ( -0.485 9.308 3.092) 9.820 2.323 ( 4.394 4.792 -4.211) 7.746 2.451 ( -5.914 0.563 -0.916) 6.011 2.835 ( 1.595 -4.607 -0.074) 4.876 2.858 ( 1.083 -6.063 0.918) 6.227 2.969 ( -0.813 0.978 -0.153) 1.281 3.030 ( -6.278 1.055 -2.538) 6.854 3.401 ( 6.061 -2.690 -7.849) 10.275 3.514 ( 3.591 -0.389 3.058) 4.733 3.622 ( 2.191 -0.074 0.245) 2.206 3.679 ( -2.295 0.397 -0.121) 2.333 3.705 ( 0.502 -0.006 -1.672) 1.746 3.764 ( 0.252 -3.487 -1.088) 3.662 3.939 ( 3.291 2.330 -4.690) 6.185 4.174 ( -4.225 -6.552 6.497) 10.148 4.481 ( -0.605 3.791 -3.394) 5.124 4.560 ( 0.664 3.722 0.771) 3.859 4.696 ( -2.572 1.328 -3.748) 4.735 4.837 ( -0.967 -0.225 4.369) 4.481 5.432 ( 13.712 6.500 -4.466) 15.818 5.920 ( -11.517 -10.697 1.195) 15.764 10.686 ( 1.796 -1.316 -1.153) 2.508 10.726 ( -0.080 0.720 0.685) 0.997 10.829 ( 1.084 -0.975 -0.503) 1.542 10.886 ( -1.698 0.048 1.230) 2.098 13.467 ( 0.422 -0.457 -0.050) 0.623 13.476 ( -0.265 0.101 0.124) 0.310 13.504 ( 0.464 0.207 0.232) 0.558 13.532 ( -1.639 0.824 0.691) 1.960 17.248 ( 0.321 0.709 -0.326) 0.844 17.280 ( -0.980 -0.453 0.972) 1.452 17.568 ( 0.216 0.370 0.150) 0.454 17.578 ( -0.457 -0.212 0.151) 0.526 20.433 ( -0.235 -0.282 -2.861) 2.884 20.440 ( -0.267 -0.188 -2.988) 3.006 20.476 ( 0.561 0.020 2.523) 2.585 20.482 ( 0.326 0.512 2.686) 2.754 21.375 ( 1.667 0.911 -7.731) 7.961 21.557 ( -2.122 -2.058 5.391) 6.148 22.214 ( 0.204 -0.003 -0.109) 0.231 22.219 ( -0.111 -0.222 -0.105) 0.270 27.668 ( 0.182 -0.034 -1.124) 1.139 27.697 ( -0.308 -0.026 0.845) 0.900 27.761 ( 0.806 -0.517 -0.298) 1.003 27.768 ( 0.285 -0.126 -0.059) 0.317 32.048 ( 0.022 -0.000 -0.004) 0.022 32.049 ( -0.024 -0.011 0.021) 0.034 35.517 ( -0.112 2.449 -4.767) 5.360 35.690 ( -0.888 -0.007 4.205) 4.298 35.729 ( 2.944 3.635 -7.099) 8.502 36.118 ( -2.610 3.118 17.070) 17.548 41.468 ( 1.491 1.078 -1.366) 2.291 41.511 ( -1.986 3.366 -2.162) 4.466 41.818 ( 2.284 -0.804 0.433) 2.460 42.077 ( -2.379 0.834 16.498) 16.690 44.498 ( 1.143 0.356 -4.882) 5.026 44.616 ( -1.085 -1.394 4.601) 4.928 ======================= Grid point 11 (8/44) ======================= q-point: (-0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.785 ( -7.598 -2.290 -4.107) 8.935 0.850 ( -6.888 -4.237 -3.727) 8.904 1.006 ( 1.335 0.865 -2.815) 3.233 1.173 ( -2.647 -3.925 4.395) 6.460 1.244 ( 1.199 -0.377 0.129) 1.263 1.305 ( -1.334 1.050 0.083) 1.699 1.371 ( -8.052 -1.161 1.601) 8.291 1.396 ( 1.066 -0.247 -2.157) 2.419 1.536 ( -0.358 -1.972 1.474) 2.488 1.576 ( -10.714 2.219 -6.626) 12.791 1.761 ( -1.926 -5.205 -3.474) 6.548 1.838 ( -3.130 0.533 0.540) 3.221 1.885 ( -2.617 -3.355 -0.319) 4.267 2.017 ( 2.612 -0.689 2.568) 3.728 2.266 ( 1.263 5.575 1.166) 5.834 2.320 ( 0.649 0.594 0.881) 1.245 2.348 ( -0.076 0.001 -0.317) 0.326 2.464 ( -0.197 9.597 4.206) 10.480 2.763 ( 0.871 -4.003 -3.885) 5.645 2.833 ( 1.185 -3.663 0.180) 3.854 2.947 ( -0.065 6.024 -1.230) 6.149 3.101 ( 4.088 0.707 -1.813) 4.527 3.365 ( 11.636 -7.194 0.980) 13.716 3.583 ( 2.394 -1.511 1.484) 3.197 3.624 ( -1.559 -0.672 -1.269) 2.119 3.662 ( 0.166 0.574 0.435) 0.739 3.717 ( 3.251 4.827 -1.242) 5.951 3.779 ( 2.251 0.059 3.130) 3.856 3.893 ( 2.758 0.620 -5.183) 5.904 4.159 ( -5.552 -4.161 1.262) 7.052 4.461 ( 0.737 0.924 0.415) 1.252 4.570 ( 3.723 4.216 -5.388) 7.789 4.656 ( -5.725 2.184 3.917) 7.272 4.901 ( -0.716 0.067 3.366) 3.442 5.503 ( 14.939 5.123 -9.148) 18.251 5.731 ( -13.800 -9.028 -0.655) 16.504 10.681 ( 1.707 -0.698 -0.648) 1.955 10.753 ( 1.580 -0.497 1.291) 2.100 10.824 ( 0.762 -0.491 -0.528) 1.049 10.890 ( -2.265 0.580 1.454) 2.753 13.461 ( 0.335 -1.187 -0.331) 1.277 13.480 ( -0.058 0.269 0.286) 0.397 13.510 ( -0.136 0.219 -0.057) 0.265 13.526 ( -2.348 0.807 0.554) 2.544 17.245 ( -0.077 0.371 -0.551) 0.669 17.275 ( -1.549 -0.581 0.429) 1.709 17.573 ( -0.422 -0.111 0.218) 0.488 17.575 ( -0.149 0.163 0.152) 0.268 20.382 ( -0.200 -0.136 -2.420) 2.432 20.388 ( -0.125 -0.156 -2.599) 2.607 20.524 ( 0.811 -0.010 2.089) 2.241 20.533 ( 0.337 0.496 2.287) 2.364 21.267 ( 2.766 1.032 -8.034) 8.559 21.613 ( -1.493 -0.930 4.144) 4.502 22.216 ( 0.447 0.104 -0.017) 0.460 22.217 ( 0.052 -0.098 0.020) 0.112 27.656 ( 0.697 0.386 -0.778) 1.114 27.715 ( 0.089 -0.083 1.227) 1.233 27.760 ( 0.794 -0.400 -0.346) 0.954 27.770 ( 0.347 -0.108 0.008) 0.364 32.048 ( 0.020 -0.021 -0.010) 0.031 32.049 ( -0.037 -0.003 0.018) 0.041 35.448 ( -0.441 0.987 -3.847) 3.996 35.605 ( 0.878 2.994 -9.447) 9.949 35.759 ( -4.987 -2.442 5.985) 8.164 36.393 ( -6.161 0.533 18.917) 19.902 41.439 ( 0.127 0.401 -2.691) 2.724 41.508 ( 1.186 3.111 -0.604) 3.384 41.795 ( -4.071 -3.186 -0.132) 5.171 42.371 ( -8.092 -1.957 24.590) 25.961 44.454 ( 2.301 1.041 -2.993) 3.916 44.685 ( -0.402 -0.743 4.861) 4.934 ======================= Grid point 12 (9/44) ======================= q-point: (-0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.559 ( -11.422 -5.150 -6.866) 14.288 0.652 ( -12.514 -3.117 -3.993) 13.501 0.985 ( 2.759 1.111 -3.077) 4.279 1.079 ( -21.420 -2.215 -5.528) 22.233 1.186 ( -4.107 -2.760 1.936) 5.314 1.261 ( -6.789 0.528 -2.130) 7.134 1.328 ( -4.231 1.370 1.735) 4.774 1.364 ( 2.955 0.651 -2.626) 4.006 1.416 ( -1.593 0.473 -1.101) 1.993 1.575 ( -1.364 -3.043 2.706) 4.295 1.655 ( 0.854 -3.468 -3.257) 4.833 1.751 ( -5.135 2.089 -3.356) 6.480 1.891 ( -3.087 -2.006 3.072) 4.794 2.079 ( 2.838 -0.802 1.242) 3.200 2.303 ( -3.143 0.970 2.813) 4.328 2.338 ( 3.875 -4.217 1.149) 5.841 2.394 ( 5.033 3.997 0.818) 6.479 2.569 ( -0.986 6.307 2.519) 6.863 2.698 ( -0.454 -0.032 -2.929) 2.964 2.769 ( 3.568 -2.316 -12.007) 12.738 2.990 ( 3.989 1.390 0.752) 4.290 3.058 ( 2.567 2.166 -3.016) 4.514 3.513 ( 7.562 -7.096 2.972) 10.788 3.593 ( 4.252 -1.882 -0.163) 4.653 3.625 ( 3.015 -1.593 1.999) 3.953 3.682 ( 0.678 1.439 0.243) 1.609 3.744 ( 3.048 2.971 -2.254) 4.816 3.824 ( 1.876 -1.057 -3.827) 4.391 3.921 ( -2.522 -1.612 8.521) 9.031 4.094 ( -1.053 7.801 -2.082) 8.142 4.503 ( 3.922 -3.334 0.927) 5.230 4.570 ( 2.731 2.514 0.059) 3.712 4.689 ( -5.618 4.024 3.634) 7.807 4.946 ( -2.852 0.633 5.412) 6.150 5.470 ( 15.460 2.610 -17.219) 23.288 5.507 ( -15.769 -6.216 -1.542) 17.020 10.691 ( 1.561 0.009 -0.073) 1.563 10.791 ( 2.833 -1.103 0.773) 3.137 10.826 ( 0.548 -0.643 0.567) 1.018 10.893 ( -2.827 1.126 1.360) 3.333 13.453 ( 0.385 -1.074 -0.233) 1.165 13.486 ( -0.312 0.257 0.332) 0.523 13.500 ( -1.269 0.387 -0.278) 1.355 13.516 ( -1.589 0.198 0.355) 1.640 17.233 ( -0.451 0.075 -0.488) 0.669 17.259 ( -1.652 -0.348 0.084) 1.691 17.571 ( -0.699 -0.152 0.416) 0.827 17.576 ( -0.172 0.086 -0.007) 0.192 20.348 ( -0.083 -0.039 -1.323) 1.327 20.350 ( -0.029 -0.076 -1.551) 1.553 20.562 ( 0.870 0.007 1.153) 1.444 20.570 ( 0.330 0.285 1.275) 1.347 21.167 ( 2.956 0.711 -7.795) 8.367 21.652 ( -1.079 -0.340 2.234) 2.504 22.219 ( 0.170 -0.012 0.095) 0.195 22.223 ( 0.565 0.107 0.027) 0.575 27.661 ( 1.404 0.504 -0.225) 1.508 27.734 ( -0.124 -0.207 0.966) 0.996 27.764 ( 0.956 -0.130 -0.104) 0.970 27.773 ( 0.264 -0.015 0.041) 0.268 32.048 ( 0.022 -0.022 -0.008) 0.032 32.048 ( -0.039 0.007 0.008) 0.041 35.395 ( -0.939 -0.098 -1.498) 1.771 35.471 ( -1.802 0.899 -6.284) 6.599 35.769 ( -5.522 -1.165 2.878) 6.335 36.657 ( -6.749 -0.732 20.020) 21.140 41.405 ( 0.332 0.234 -1.562) 1.614 41.535 ( 2.080 2.085 -0.280) 2.958 41.711 ( -6.298 -2.728 -0.474) 6.880 42.770 ( -11.490 -2.266 36.829) 38.647 44.449 ( 2.487 0.836 -1.307) 2.932 44.758 ( 0.189 -0.217 3.737) 3.748 ======================= Grid point 13 (10/44) ======================= q-point: (-0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.314 ( -14.644 -0.000 0.000) 14.644 0.436 ( -18.139 -0.000 0.000) 18.139 0.704 ( -32.122 -0.000 0.000) 32.122 0.987 ( 3.542 0.000 -0.000) 3.542 1.141 ( -8.513 -0.000 0.000) 8.513 1.169 ( -1.881 -0.000 0.000) 1.881 1.270 ( -7.653 -0.000 0.000) 7.653 1.391 ( 4.297 0.000 -0.000) 4.297 1.434 ( 1.647 0.000 -0.000) 1.647 1.569 ( -0.386 -0.000 0.000) 0.386 1.632 ( 0.466 0.000 -0.000) 0.466 1.681 ( -3.006 -0.000 0.000) 3.006 1.877 ( -3.441 -0.000 0.000) 3.441 2.110 ( 1.968 0.000 -0.000) 1.968 2.335 ( -1.568 -0.000 0.000) 1.568 2.403 ( 6.787 0.000 -0.000) 6.787 2.471 ( 4.381 0.000 -0.000) 4.381 2.544 ( -2.278 -0.000 0.000) 2.278 2.606 ( -0.874 -0.000 0.000) 0.874 2.663 ( -1.229 -0.000 0.000) 1.229 3.042 ( 4.219 0.000 -0.000) 4.219 3.075 ( 1.378 0.000 -0.000) 1.378 3.523 ( -0.390 -0.000 0.000) 0.390 3.660 ( 5.411 0.000 -0.000) 5.411 3.687 ( -0.469 -0.000 0.000) 0.469 3.725 ( 8.835 0.000 -0.000) 8.835 3.746 ( 1.876 0.000 -0.000) 1.876 3.795 ( 1.240 0.000 -0.000) 1.240 3.895 ( -8.076 -0.000 0.000) 8.076 4.210 ( 6.568 0.000 -0.000) 6.568 4.539 ( 5.858 0.000 -0.000) 5.858 4.622 ( 3.021 0.000 -0.000) 3.021 4.679 ( -5.329 -0.000 0.000) 5.329 5.151 ( -2.667 -0.000 0.000) 2.667 5.226 ( 8.820 0.000 -0.000) 8.820 5.297 ( -16.619 -0.000 0.000) 16.619 10.706 ( 1.022 0.000 -0.000) 1.022 10.822 ( 2.750 0.000 -0.000) 2.750 10.845 ( 1.049 0.000 -0.000) 1.049 10.888 ( -2.148 -0.000 0.000) 2.148 13.451 ( 0.344 0.000 -0.000) 0.344 13.477 ( -1.849 -0.000 0.000) 1.849 13.493 ( 0.099 0.000 -0.000) 0.099 13.507 ( -0.845 -0.000 0.000) 0.845 17.224 ( -0.455 -0.000 0.000) 0.455 17.243 ( -1.323 -0.000 0.000) 1.323 17.569 ( -0.572 -0.000 0.000) 0.572 17.573 ( -0.266 -0.000 0.000) 0.266 20.335 ( 0.030 0.000 -0.000) 0.030 20.336 ( -0.057 -0.000 0.000) 0.057 20.580 ( 0.718 0.000 -0.000) 0.718 20.586 ( 0.262 0.000 -0.000) 0.262 21.089 ( -0.063 -0.000 0.000) 0.063 21.660 ( -0.788 -0.000 0.000) 0.788 22.222 ( 0.170 0.000 -0.000) 0.170 22.229 ( 0.474 0.000 -0.000) 0.474 27.678 ( 1.533 0.000 -0.000) 1.533 27.744 ( 0.198 0.000 -0.000) 0.198 27.772 ( 0.600 0.000 -0.000) 0.600 27.776 ( 0.105 0.000 -0.000) 0.105 32.048 ( 0.011 0.000 -0.000) 0.011 32.048 ( -0.022 -0.000 0.000) 0.022 35.380 ( -1.259 -0.000 0.000) 1.259 35.385 ( -1.647 -0.000 0.000) 1.647 35.734 ( -4.683 -0.000 0.000) 4.683 36.877 ( 1.591 0.000 -0.000) 1.591 41.396 ( 0.474 0.000 -0.000) 0.474 41.561 ( 1.771 0.000 -0.000) 1.771 41.634 ( -5.091 -0.000 0.000) 5.091 43.261 ( 6.357 0.000 -0.000) 6.357 44.465 ( 2.018 0.000 -0.000) 2.018 44.799 ( 0.252 0.000 -0.000) 0.252 ======================= Grid point 16 (11/44) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.840 ( 0.000 2.094 3.476) 4.058 0.987 ( 0.000 3.222 4.073) 5.194 1.034 ( 0.000 -3.446 0.774) 3.531 1.139 ( 0.000 -0.803 4.275) 4.349 1.253 ( -0.000 -2.202 -3.347) 4.007 1.308 ( 0.000 -2.730 2.526) 3.720 1.429 ( 0.000 -4.258 -2.283) 4.831 1.464 ( 0.000 -2.311 4.857) 5.379 1.556 ( 0.000 -0.354 0.396) 0.531 1.707 ( 0.000 -1.160 7.098) 7.192 1.805 ( 0.000 0.715 7.274) 7.309 1.866 ( 0.000 5.249 4.787) 7.104 1.877 ( -0.000 -0.471 -2.586) 2.628 2.044 ( 0.000 3.353 3.106) 4.570 2.051 ( -0.000 3.364 -6.309) 7.150 2.241 ( -0.000 10.662 2.963) 11.066 2.257 ( -0.000 5.677 -5.694) 8.041 2.538 ( -0.000 4.228 -0.820) 4.307 2.828 ( 0.000 -8.432 3.209) 9.022 2.830 ( 0.000 -3.301 -0.769) 3.390 3.000 ( -0.000 -0.012 -2.206) 2.206 3.133 ( -0.000 -2.626 -4.208) 4.960 3.307 ( -0.000 -1.785 -10.799) 10.945 3.455 ( 0.000 1.518 3.213) 3.554 3.601 ( 0.000 -3.196 0.819) 3.299 3.688 ( 0.000 -2.979 -0.707) 3.062 3.706 ( -0.000 0.364 -2.050) 2.082 3.759 ( -0.000 -3.196 -2.834) 4.271 3.908 ( -0.000 2.940 -3.943) 4.918 4.223 ( 0.000 -8.516 7.351) 11.250 4.497 ( -0.000 5.762 -2.020) 6.106 4.535 ( -0.000 4.037 -4.144) 5.786 4.754 ( 0.000 0.950 3.289) 3.424 4.841 ( -0.000 1.943 -2.563) 3.216 5.269 ( -0.000 4.511 -0.371) 4.526 6.048 ( 0.000 -11.259 -0.140) 11.260 10.661 ( 0.000 -1.662 -1.248) 2.078 10.731 ( -0.000 2.152 -0.280) 2.170 10.812 ( 0.000 -3.150 0.390) 3.174 10.906 ( 0.000 0.426 1.179) 1.253 13.463 ( 0.000 -0.388 -0.047) 0.391 13.482 ( -0.000 0.987 -0.037) 0.987 13.496 ( 0.000 -0.620 0.536) 0.820 13.552 ( 0.000 1.112 1.097) 1.562 17.244 ( -0.000 0.921 -0.125) 0.930 17.292 ( 0.000 -0.420 1.228) 1.297 17.566 ( -0.000 0.441 0.144) 0.464 17.583 ( 0.000 -0.204 0.256) 0.327 20.436 ( -0.000 -0.374 -2.798) 2.823 20.443 ( -0.000 -0.175 -3.247) 3.252 20.469 ( 0.000 0.081 2.319) 2.320 20.478 ( 0.000 0.521 2.853) 2.900 21.358 ( -0.000 0.664 -7.691) 7.720 21.583 ( 0.000 -2.674 4.725) 5.429 22.212 ( -0.000 -0.102 -0.194) 0.219 22.220 ( 0.000 -0.291 -0.174) 0.340 27.666 ( -0.000 -0.477 -0.727) 0.870 27.703 ( -0.000 0.567 -0.120) 0.580 27.748 ( 0.000 -0.995 -0.059) 0.996 27.764 ( 0.000 -0.183 -0.131) 0.225 32.047 ( 0.000 -0.010 0.002) 0.011 32.049 ( 0.000 -0.002 0.023) 0.023 35.538 ( -0.000 3.426 -3.809) 5.123 35.624 ( -0.000 9.710 -8.372) 12.821 35.748 ( 0.000 -5.229 8.849) 10.279 36.140 ( 0.000 7.129 16.212) 17.710 41.450 ( -0.000 1.575 -1.578) 2.229 41.540 ( -0.000 7.335 -4.748) 8.738 41.782 ( 0.000 -5.035 7.808) 9.291 42.095 ( 0.000 4.144 15.627) 16.168 44.487 ( -0.000 -0.039 -5.307) 5.307 44.630 ( 0.000 -1.748 4.358) 4.696 ======================= Grid point 17 (12/44) ======================= q-point: (-0.57 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.870 ( 0.209 0.450 -0.738) 0.890 0.961 ( -5.242 -4.630 -2.621) 7.469 1.016 ( -0.646 -3.065 -1.952) 3.691 1.203 ( 0.330 -0.250 3.644) 3.668 1.229 ( -0.807 -2.534 2.078) 3.375 1.294 ( 0.923 -5.114 -0.223) 5.202 1.385 ( 1.378 1.699 -1.350) 2.571 1.524 ( -5.330 -0.468 4.994) 7.319 1.579 ( -3.500 -1.548 4.533) 5.932 1.737 ( -3.524 -1.290 -3.820) 5.355 1.825 ( -1.509 -0.322 1.064) 1.874 1.863 ( 0.643 -1.894 1.035) 2.252 1.940 ( -3.068 -0.745 -2.474) 4.011 1.972 ( 0.208 0.901 1.865) 2.082 2.154 ( 6.083 5.042 -0.028) 7.901 2.227 ( 3.604 5.222 -4.483) 7.769 2.424 ( 0.037 13.668 7.978) 15.826 2.543 ( -6.379 5.058 2.139) 8.417 2.745 ( 0.035 -7.027 -4.375) 8.277 2.865 ( -1.405 -5.615 4.013) 7.043 2.971 ( -1.637 1.508 -1.427) 2.644 3.039 ( -0.551 0.206 -4.681) 4.718 3.149 ( 8.328 -3.444 -7.167) 11.515 3.530 ( 2.952 1.410 1.911) 3.788 3.603 ( 1.155 -0.467 -0.091) 1.249 3.671 ( 2.010 1.007 -2.399) 3.288 3.676 ( 0.102 -1.770 -0.759) 1.928 3.698 ( 2.074 -2.918 -0.933) 3.700 3.860 ( 0.510 0.943 -3.528) 3.687 4.255 ( -2.963 -8.277 3.871) 9.606 4.466 ( -1.089 3.582 -2.725) 4.631 4.509 ( 2.201 5.401 -3.848) 6.988 4.771 ( -4.997 1.687 2.234) 5.728 4.866 ( 3.768 0.793 1.085) 4.000 5.303 ( 4.209 2.537 -1.947) 5.286 5.941 ( -5.401 -8.816 -1.589) 10.460 10.639 ( 1.504 -1.753 -0.944) 2.495 10.735 ( 0.184 1.401 -0.412) 1.472 10.806 ( 0.721 -2.275 0.233) 2.398 10.931 ( -1.150 0.780 1.847) 2.312 13.455 ( 0.199 -1.023 -0.381) 1.110 13.484 ( -0.220 0.600 -0.005) 0.639 13.507 ( 0.159 0.096 0.599) 0.627 13.571 ( -1.334 1.098 0.995) 1.994 17.247 ( -0.082 0.696 -0.188) 0.725 17.302 ( -0.742 -0.663 0.731) 1.235 17.572 ( 0.062 0.551 0.197) 0.588 17.585 ( -0.312 -0.245 0.316) 0.507 20.386 ( -0.113 -0.211 -2.490) 2.501 20.389 ( -0.009 -0.178 -2.768) 2.774 20.511 ( 0.390 0.051 1.991) 2.029 20.528 ( 0.153 0.488 2.307) 2.362 21.234 ( 0.650 0.528 -7.220) 7.269 21.639 ( -0.750 -1.328 3.641) 3.948 22.209 ( 0.197 0.003 -0.135) 0.239 22.216 ( 0.012 -0.208 -0.090) 0.227 27.650 ( -0.019 -0.166 -0.848) 0.864 27.708 ( 0.423 0.369 0.364) 0.669 27.746 ( 0.345 -0.698 0.034) 0.779 27.762 ( 0.322 -0.288 -0.124) 0.449 32.047 ( 0.010 -0.026 -0.002) 0.028 32.049 ( -0.015 -0.003 0.020) 0.026 35.478 ( -2.086 2.553 -3.320) 4.678 35.562 ( 2.613 5.271 -6.806) 8.996 35.846 ( -2.515 -4.581 7.173) 8.875 36.453 ( -0.780 5.784 15.394) 16.463 41.430 ( 0.422 1.155 -2.059) 2.399 41.499 ( -0.049 3.898 -3.244) 5.072 41.870 ( -2.447 -5.165 6.099) 8.358 42.421 ( 0.620 2.802 19.088) 19.302 44.419 ( 0.854 0.985 -3.207) 3.462 44.695 ( -0.351 -1.308 4.477) 4.678 ======================= Grid point 18 (13/44) ======================= q-point: (-0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.773 ( -7.099 -6.296 -5.826) 11.135 0.832 ( -5.000 -1.040 -1.006) 5.205 0.951 ( 0.083 -0.902 -2.416) 2.580 1.231 ( -2.859 -3.386 2.398) 5.039 1.267 ( 1.804 1.219 0.613) 2.262 1.304 ( 0.902 0.157 2.655) 2.809 1.393 ( -0.887 0.959 -0.107) 1.311 1.496 ( -7.691 -1.447 0.873) 7.874 1.565 ( -10.888 1.239 -1.448) 11.054 1.650 ( -1.981 -1.513 1.888) 3.127 1.685 ( -9.034 -2.400 -4.182) 10.240 1.865 ( -4.494 1.471 -3.102) 5.655 1.929 ( -0.041 -2.368 4.572) 5.149 2.012 ( 2.874 -2.052 1.469) 3.824 2.205 ( 5.040 0.785 -2.972) 5.903 2.237 ( 6.344 3.848 -2.426) 7.807 2.512 ( -10.598 4.070 3.572) 11.901 2.612 ( -2.337 4.562 2.966) 5.922 2.660 ( 2.633 -0.515 -2.307) 3.539 2.792 ( -3.371 -1.663 -5.639) 6.777 2.917 ( 1.727 -1.072 -2.118) 2.935 2.998 ( 2.826 2.258 -1.795) 4.038 3.239 ( 13.493 -4.948 2.760) 14.635 3.553 ( 1.802 -1.663 -0.684) 2.545 3.605 ( -0.073 -0.760 -1.199) 1.421 3.640 ( 2.480 -0.748 -0.528) 2.644 3.713 ( 0.693 1.793 0.663) 2.033 3.780 ( 7.276 0.785 1.151) 7.408 3.820 ( 4.816 2.043 -0.540) 5.259 4.194 ( -6.502 -3.168 -0.640) 7.261 4.450 ( 1.042 0.506 -1.254) 1.707 4.518 ( 2.324 2.825 -0.012) 3.659 4.790 ( -3.483 2.221 2.877) 5.034 4.920 ( 4.070 0.870 0.487) 4.190 5.295 ( 2.341 0.636 -4.556) 5.161 5.785 ( -9.794 -5.494 -1.731) 11.362 10.641 ( 2.706 -1.027 -0.424) 2.925 10.743 ( 1.367 0.446 -0.212) 1.453 10.807 ( 0.970 -1.263 0.179) 1.603 10.950 ( -2.149 0.932 1.532) 2.799 13.445 ( 0.302 -0.882 -0.301) 0.979 13.486 ( 0.033 0.362 0.051) 0.367 13.514 ( -0.429 0.048 0.238) 0.493 13.570 ( -2.523 0.743 0.627) 2.704 17.244 ( -0.443 0.308 -0.207) 0.578 17.295 ( -1.451 -0.484 0.259) 1.551 17.578 ( -0.050 0.317 0.127) 0.345 17.585 ( -0.518 -0.150 0.330) 0.633 20.349 ( -0.014 -0.113 -1.570) 1.574 20.351 ( -0.061 -0.068 -1.440) 1.443 20.544 ( 0.723 0.014 1.094) 1.311 20.564 ( 0.261 0.295 1.284) 1.343 21.136 ( 0.598 0.268 -4.993) 5.036 21.674 ( -0.916 -0.483 2.024) 2.273 22.211 ( 0.461 0.051 -0.045) 0.466 22.215 ( 0.136 -0.085 0.008) 0.160 27.640 ( 0.532 0.150 -0.441) 0.708 27.727 ( 1.003 0.061 0.607) 1.174 27.745 ( 0.280 -0.324 -0.194) 0.470 27.764 ( 0.588 -0.141 -0.026) 0.605 32.047 ( 0.013 -0.027 -0.008) 0.031 32.049 ( -0.028 -0.001 0.012) 0.031 35.427 ( -1.937 0.824 -1.019) 2.338 35.493 ( -0.203 2.210 -5.094) 5.557 35.882 ( -4.554 -2.328 3.741) 6.336 36.706 ( -0.045 2.708 11.017) 11.345 41.402 ( -0.145 0.453 -1.603) 1.672 41.489 ( 2.028 1.934 -1.251) 3.069 41.864 ( -7.406 -3.213 2.460) 8.439 42.789 ( 4.952 1.273 17.933) 18.648 44.404 ( 1.602 1.114 -1.077) 2.228 44.757 ( 0.010 -0.584 3.356) 3.407 ======================= Grid point 19 (14/44) ======================= q-point: (-0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.594 ( -11.101 -0.000 0.000) 11.101 0.732 ( -10.092 -0.000 0.000) 10.092 0.938 ( 1.558 0.000 -0.000) 1.558 1.206 ( -4.644 -0.000 0.000) 4.644 1.290 ( 2.185 0.000 -0.000) 2.185 1.310 ( -17.305 -0.000 0.000) 17.305 1.349 ( -6.774 -0.000 0.000) 6.774 1.411 ( -3.633 -0.000 0.000) 3.633 1.422 ( -4.856 -0.000 0.000) 4.856 1.568 ( -3.440 -0.000 0.000) 3.440 1.655 ( -1.951 -0.000 0.000) 1.951 1.776 ( -5.619 -0.000 0.000) 5.619 1.954 ( -2.918 -0.000 0.000) 2.918 2.049 ( 3.404 0.000 -0.000) 3.404 2.245 ( 7.300 0.000 -0.000) 7.300 2.290 ( 6.064 0.000 -0.000) 6.064 2.476 ( -6.750 -0.000 0.000) 6.750 2.580 ( -0.389 -0.000 0.000) 0.389 2.651 ( -3.543 -0.000 0.000) 3.543 2.705 ( -2.369 -0.000 0.000) 2.369 2.935 ( 5.025 0.000 -0.000) 5.025 3.031 ( 2.792 0.000 -0.000) 2.792 3.397 ( 14.265 0.000 -0.000) 14.265 3.557 ( 0.859 0.000 -0.000) 0.859 3.603 ( 2.914 0.000 -0.000) 2.914 3.667 ( 2.928 0.000 -0.000) 2.928 3.725 ( -0.518 -0.000 0.000) 0.518 3.771 ( 0.941 0.000 -0.000) 0.941 4.007 ( 13.152 0.000 -0.000) 13.152 4.083 ( -9.208 -0.000 0.000) 9.208 4.454 ( 2.171 0.000 -0.000) 2.171 4.564 ( 2.886 0.000 -0.000) 2.886 4.785 ( -4.250 -0.000 0.000) 4.250 5.015 ( 9.532 0.000 -0.000) 9.532 5.218 ( -3.377 -0.000 0.000) 3.377 5.627 ( -13.545 -0.000 0.000) 13.545 10.665 ( 2.839 0.000 -0.000) 2.839 10.762 ( 2.363 0.000 -0.000) 2.363 10.818 ( 1.325 0.000 -0.000) 1.325 10.942 ( -2.616 -0.000 0.000) 2.616 13.443 ( 0.369 0.000 -0.000) 0.369 13.490 ( 0.199 0.000 -0.000) 0.199 13.508 ( -0.953 -0.000 0.000) 0.953 13.549 ( -2.885 -0.000 0.000) 2.885 17.236 ( -0.662 -0.000 0.000) 0.662 17.278 ( -1.788 -0.000 0.000) 1.788 17.579 ( -0.211 -0.000 0.000) 0.211 17.582 ( -0.604 -0.000 0.000) 0.604 20.334 ( 0.025 0.000 -0.000) 0.025 20.337 ( -0.074 -0.000 0.000) 0.074 20.562 ( 0.910 0.000 -0.000) 0.910 20.579 ( 0.321 0.000 -0.000) 0.321 21.090 ( -0.080 -0.000 0.000) 0.080 21.681 ( -1.006 -0.000 0.000) 1.006 22.217 ( 0.584 0.000 -0.000) 0.584 22.217 ( 0.248 0.000 -0.000) 0.248 27.647 ( 1.193 0.000 -0.000) 1.193 27.741 ( 0.016 0.000 -0.000) 0.016 27.749 ( 1.496 0.000 -0.000) 1.496 27.769 ( 0.510 0.000 -0.000) 0.510 32.047 ( 0.022 0.000 -0.000) 0.022 32.049 ( -0.040 -0.000 0.000) 0.040 35.413 ( -1.679 -0.000 0.000) 1.679 35.427 ( -2.072 -0.000 0.000) 2.072 35.852 ( -5.780 -0.000 0.000) 5.780 36.835 ( 2.103 0.000 -0.000) 2.103 41.388 ( 0.137 0.000 -0.000) 0.137 41.512 ( 2.686 0.000 -0.000) 2.686 41.784 ( -8.671 -0.000 0.000) 8.671 43.075 ( 10.648 0.000 -0.000) 10.648 44.419 ( 2.052 0.000 -0.000) 2.052 44.791 ( 0.460 0.000 -0.000) 0.460 ======================= Grid point 24 (15/44) ======================= q-point: ( 0.43 -0.57 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.812 ( 0.000 -5.053 -4.081) 6.495 0.917 ( -0.000 -1.924 -2.395) 3.072 0.950 ( -0.000 -2.135 -2.541) 3.319 1.258 ( 0.000 2.243 2.401) 3.286 1.283 ( 0.000 -2.687 2.023) 3.364 1.283 ( 0.000 -3.156 3.781) 4.925 1.361 ( -0.000 0.728 -1.012) 1.246 1.590 ( 0.000 -3.383 -2.527) 4.222 1.660 ( 0.000 -0.613 3.090) 3.150 1.720 ( 0.000 0.966 2.761) 2.925 1.844 ( -0.000 -0.273 -0.789) 0.835 1.875 ( 0.000 -1.222 1.759) 2.142 1.910 ( -0.000 0.389 -2.423) 2.454 1.996 ( -0.000 1.876 -0.240) 1.892 2.148 ( -0.000 2.924 -5.216) 5.980 2.150 ( 0.000 1.061 2.190) 2.433 2.623 ( -0.000 -3.814 -4.481) 5.884 2.630 ( -0.000 9.403 6.155) 11.239 2.670 ( -0.000 6.328 2.089) 6.664 2.838 ( -0.000 -3.089 -9.286) 9.786 2.943 ( 0.000 -4.066 3.972) 5.684 2.979 ( 0.000 -0.335 0.402) 0.524 3.042 ( -0.000 0.797 -1.762) 1.934 3.526 ( 0.000 -1.158 -0.375) 1.217 3.597 ( -0.000 0.084 -0.206) 0.223 3.598 ( -0.000 1.046 -2.155) 2.396 3.635 ( 0.000 -3.155 -1.262) 3.398 3.704 ( 0.000 1.229 2.017) 2.362 3.807 ( -0.000 -0.062 -2.939) 2.940 4.277 ( 0.000 -4.744 1.377) 4.940 4.445 ( -0.000 1.274 -1.146) 1.713 4.485 ( -0.000 3.971 -1.906) 4.405 4.827 ( 0.000 -0.100 1.031) 1.036 4.865 ( -0.000 1.250 0.885) 1.532 5.283 ( -0.000 0.943 -0.361) 1.010 5.892 ( 0.000 -5.180 -1.921) 5.525 10.608 ( 0.000 -1.157 -0.572) 1.291 10.730 ( -0.000 0.810 -0.602) 1.009 10.796 ( 0.000 -1.554 0.303) 1.583 10.973 ( 0.000 0.834 1.508) 1.724 13.442 ( 0.000 -0.765 -0.308) 0.824 13.486 ( -0.000 0.334 -0.131) 0.358 13.519 ( 0.000 0.183 0.534) 0.565 13.599 ( 0.000 0.728 0.691) 1.003 17.249 ( -0.000 0.419 -0.090) 0.429 17.311 ( 0.000 -0.543 0.332) 0.636 17.579 ( -0.000 0.434 0.162) 0.464 17.591 ( 0.000 -0.171 0.267) 0.317 20.349 ( -0.000 -0.119 -1.641) 1.645 20.351 ( -0.000 -0.093 -1.405) 1.408 20.536 ( 0.000 0.033 1.074) 1.075 20.561 ( 0.000 0.297 1.291) 1.325 21.131 ( -0.000 0.232 -4.398) 4.404 21.685 ( 0.000 -0.565 1.903) 1.985 22.206 ( -0.000 0.022 -0.082) 0.085 22.214 ( 0.000 -0.119 -0.038) 0.125 27.636 ( -0.000 -0.197 -0.529) 0.565 27.711 ( -0.000 0.414 0.162) 0.445 27.747 ( 0.000 -0.318 0.293) 0.432 27.754 ( 0.000 -0.336 -0.194) 0.388 32.047 ( 0.000 -0.027 -0.004) 0.027 32.050 ( 0.000 -0.002 0.010) 0.010 35.458 ( -0.000 1.385 -1.917) 2.365 35.486 ( -0.000 2.703 -3.299) 4.265 35.934 ( 0.000 -3.123 4.051) 5.115 36.702 ( 0.000 4.016 9.013) 9.868 41.406 ( -0.000 0.727 -1.191) 1.395 41.463 ( -0.000 1.607 -2.158) 2.691 41.960 ( 0.000 -3.781 4.515) 5.889 42.710 ( 0.000 2.229 12.534) 12.731 44.387 ( -0.000 1.208 -0.983) 1.558 44.757 ( 0.000 -0.724 2.973) 3.059 ======================= Grid point 26 (16/44) ======================= q-point: (-0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.735 ( -2.037 -0.000 0.000) 2.037 0.871 ( -3.691 -0.000 0.000) 3.691 0.923 ( 0.098 0.000 -0.000) 0.098 1.269 ( -1.577 -0.000 0.000) 1.577 1.274 ( -2.817 -0.000 0.000) 2.817 1.337 ( 2.162 0.000 -0.000) 2.162 1.376 ( 2.953 0.000 -0.000) 2.953 1.516 ( -3.340 -0.000 0.000) 3.340 1.668 ( -3.182 -0.000 0.000) 3.182 1.733 ( -13.433 -0.000 0.000) 13.433 1.745 ( -4.489 -0.000 0.000) 4.489 1.875 ( -2.773 -0.000 0.000) 2.773 1.942 ( 5.077 0.000 -0.000) 5.077 1.997 ( 0.512 0.000 -0.000) 0.512 2.120 ( 4.161 0.000 -0.000) 4.161 2.195 ( 1.926 0.000 -0.000) 1.926 2.567 ( 0.885 0.000 -0.000) 0.885 2.667 ( -7.951 -0.000 0.000) 7.951 2.704 ( 2.440 0.000 -0.000) 2.440 2.751 ( -4.406 -0.000 0.000) 4.406 2.916 ( -4.412 -0.000 0.000) 4.412 2.981 ( 0.479 0.000 -0.000) 0.479 3.109 ( 11.466 0.000 -0.000) 11.466 3.518 ( 1.492 0.000 -0.000) 1.492 3.594 ( -0.391 -0.000 0.000) 0.391 3.605 ( 2.264 0.000 -0.000) 2.264 3.679 ( 11.218 0.000 -0.000) 11.218 3.754 ( 1.237 0.000 -0.000) 1.237 3.757 ( 0.321 0.000 -0.000) 0.321 4.245 ( -5.044 -0.000 0.000) 5.044 4.436 ( -0.324 -0.000 0.000) 0.324 4.500 ( 2.924 0.000 -0.000) 2.924 4.840 ( -0.417 -0.000 0.000) 0.417 4.883 ( 2.229 0.000 -0.000) 2.229 5.274 ( -1.580 -0.000 0.000) 1.580 5.829 ( -5.128 -0.000 0.000) 5.128 10.609 ( 1.784 0.000 -0.000) 1.784 10.731 ( 0.724 0.000 -0.000) 0.724 10.797 ( 0.572 0.000 -0.000) 0.572 10.984 ( -1.123 -0.000 0.000) 1.123 13.437 ( 0.145 0.000 -0.000) 0.145 13.486 ( 0.112 0.000 -0.000) 0.112 13.522 ( -0.400 -0.000 0.000) 0.400 13.600 ( -1.478 -0.000 0.000) 1.478 17.247 ( -0.329 -0.000 0.000) 0.329 17.308 ( -0.845 -0.000 0.000) 0.845 17.581 ( -0.047 -0.000 0.000) 0.047 17.592 ( -0.232 -0.000 0.000) 0.232 20.334 ( 0.006 0.000 -0.000) 0.006 20.339 ( -0.034 -0.000 0.000) 0.034 20.547 ( 0.411 0.000 -0.000) 0.411 20.574 ( 0.141 0.000 -0.000) 0.141 21.092 ( -0.036 -0.000 0.000) 0.036 21.697 ( -0.457 -0.000 0.000) 0.457 22.207 ( 0.278 0.000 -0.000) 0.278 22.214 ( 0.103 0.000 -0.000) 0.103 27.632 ( 0.255 0.000 -0.000) 0.255 27.719 ( 0.954 0.000 -0.000) 0.954 27.745 ( -0.361 -0.000 0.000) 0.361 27.756 ( 0.648 0.000 -0.000) 0.648 32.047 ( 0.002 0.000 -0.000) 0.002 32.050 ( -0.012 -0.000 0.000) 0.012 35.441 ( -0.789 -0.000 0.000) 0.789 35.461 ( -0.930 -0.000 0.000) 0.930 35.946 ( -2.552 -0.000 0.000) 2.552 36.800 ( 0.980 0.000 -0.000) 0.980 41.394 ( -0.577 -0.000 0.000) 0.577 41.460 ( 1.841 0.000 -0.000) 1.841 41.955 ( -5.858 -0.000 0.000) 5.858 42.869 ( 6.870 0.000 -0.000) 6.870 44.388 ( 0.761 0.000 -0.000) 0.761 44.783 ( 0.256 0.000 -0.000) 0.256 ======================= Grid point 59 (17/44) ======================= q-point: ( 0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.725 ( 0.000 -0.000 11.436) 11.436 0.725 ( 0.000 -0.000 11.436) 11.436 1.085 ( 0.000 0.000 0.030) 0.030 1.085 ( 0.000 -0.000 0.030) 0.030 1.177 ( 0.000 -0.000 13.671) 13.671 1.352 ( -0.000 0.000 -1.524) 1.524 1.428 ( 0.000 -0.000 11.055) 11.055 1.503 ( 0.000 -0.000 8.450) 8.450 1.506 ( 0.000 -0.000 3.269) 3.269 1.506 ( 0.000 -0.000 3.269) 3.269 1.679 ( -0.000 0.000 -5.199) 5.199 1.786 ( 0.000 -0.000 2.475) 2.475 1.786 ( 0.000 -0.000 2.475) 2.475 2.086 ( -0.000 0.000 -2.294) 2.294 2.086 ( -0.000 0.000 -2.294) 2.294 2.235 ( -0.000 0.000 -7.017) 7.017 2.235 ( -0.000 0.000 -7.017) 7.017 2.522 ( -0.000 0.000 -1.634) 1.634 2.813 ( 0.000 -0.000 3.104) 3.104 2.997 ( -0.000 0.000 -2.459) 2.459 2.997 ( -0.000 0.000 -2.459) 2.459 3.356 ( -0.000 0.000 -4.892) 4.892 3.356 ( -0.000 0.000 -4.892) 4.892 3.455 ( -0.000 0.000 -2.411) 2.411 3.698 ( -0.000 0.000 -0.849) 0.849 3.698 ( -0.000 0.000 -0.849) 0.849 3.768 ( 0.000 -0.000 0.390) 0.390 3.844 ( -0.000 0.000 -2.110) 2.110 3.844 ( -0.000 0.000 -2.110) 2.110 4.184 ( 0.000 -0.000 10.689) 10.689 4.482 ( -0.000 0.000 -1.108) 1.108 4.482 ( -0.000 0.000 -1.108) 1.108 4.800 ( -0.000 0.000 -1.628) 1.628 4.800 ( -0.000 0.000 -1.628) 1.628 5.149 ( 0.000 -0.000 3.051) 3.051 6.247 ( -0.000 0.000 -1.869) 1.869 10.701 ( -0.000 0.000 -0.497) 0.497 10.701 ( -0.000 0.000 -0.497) 0.497 10.868 ( 0.000 0.000 0.409) 0.409 10.868 ( 0.000 -0.000 0.409) 0.409 13.463 ( 0.000 -0.000 0.291) 0.291 13.463 ( 0.000 -0.000 0.291) 0.291 13.512 ( 0.000 -0.000 0.619) 0.619 13.512 ( 0.000 -0.000 0.619) 0.619 17.232 ( 0.000 -0.000 0.036) 0.036 17.271 ( 0.000 -0.000 1.674) 1.674 17.561 ( -0.000 0.000 -0.071) 0.071 17.581 ( 0.000 -0.000 0.330) 0.330 20.420 ( 0.000 -0.000 2.726) 2.726 20.420 ( 0.000 -0.000 2.726) 2.726 20.499 ( -0.000 0.000 -3.042) 3.042 20.499 ( -0.000 0.000 -3.042) 3.042 21.472 ( -0.000 0.000 -6.613) 6.613 21.567 ( 0.000 -0.000 3.334) 3.334 22.218 ( -0.000 0.000 -0.247) 0.247 22.228 ( -0.000 0.000 -0.232) 0.232 27.691 ( -0.000 0.000 -0.352) 0.352 27.691 ( -0.000 0.000 -0.352) 0.352 27.765 ( -0.000 0.000 -0.277) 0.277 27.765 ( -0.000 0.000 -0.277) 0.277 32.047 ( -0.000 0.000 -0.003) 0.003 32.049 ( 0.000 -0.000 0.019) 0.019 35.542 ( -0.000 0.000 -2.493) 2.493 35.542 ( -0.000 0.000 -2.493) 2.493 35.724 ( 0.000 -0.000 10.797) 10.797 35.724 ( 0.000 -0.000 10.797) 10.797 41.448 ( -0.000 0.000 -0.075) 0.075 41.448 ( -0.000 0.000 -0.075) 0.075 41.750 ( 0.000 -0.000 9.036) 9.036 41.750 ( 0.000 -0.000 9.036) 9.036 44.587 ( 0.000 -0.000 3.485) 3.485 44.599 ( -0.000 0.000 -6.494) 6.494 ======================= Grid point 60 (18/44) ======================= q-point: ( 0.29 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.853 ( -1.348 -0.778 5.914) 6.115 0.927 ( 1.785 1.031 6.630) 6.943 1.087 ( -2.391 -1.380 2.593) 3.787 1.131 ( 0.389 0.224 4.334) 4.357 1.273 ( -1.120 -0.647 -4.326) 4.515 1.316 ( 0.546 0.315 3.477) 3.534 1.516 ( -6.119 -3.533 4.165) 8.202 1.521 ( -5.482 -3.165 2.758) 6.905 1.549 ( -2.094 -1.209 -1.712) 2.963 1.714 ( 1.865 1.076 8.525) 8.792 1.764 ( 5.184 2.993 13.278) 14.565 1.827 ( 0.805 0.465 -1.590) 1.841 1.842 ( 3.433 1.982 2.918) 4.922 1.993 ( 1.071 0.618 -2.584) 2.864 2.060 ( 4.522 2.611 -4.252) 6.734 2.133 ( -1.841 -1.063 -2.498) 3.280 2.203 ( 4.435 2.560 -3.327) 6.107 2.494 ( -1.061 -0.613 -0.838) 1.485 2.849 ( -0.189 -0.109 1.118) 1.139 2.960 ( -3.138 -1.811 -0.704) 3.691 2.963 ( -0.468 -0.270 2.294) 2.357 3.166 ( -7.306 -4.218 -8.241) 11.794 3.327 ( 5.376 3.104 -7.033) 9.381 3.434 ( 4.010 2.315 -2.340) 5.188 3.644 ( -2.228 -1.287 -1.301) 2.883 3.684 ( -0.245 -0.142 -1.479) 1.506 3.740 ( -2.266 -1.308 -0.824) 2.743 3.800 ( -0.160 -0.092 -2.912) 2.917 3.846 ( 4.161 2.402 -2.624) 5.475 4.317 ( -4.574 -2.641 8.198) 9.752 4.446 ( 0.206 0.119 -2.597) 2.608 4.486 ( 2.939 1.697 -2.242) 4.068 4.735 ( -3.099 -1.789 -0.557) 3.621 4.819 ( 2.550 1.472 0.632) 3.011 5.234 ( 5.251 3.032 1.115) 6.166 6.156 ( -6.325 -3.652 -2.591) 7.750 10.694 ( 0.782 0.452 -0.524) 1.044 10.695 ( 0.156 0.090 -0.761) 0.782 10.856 ( -1.280 -0.739 0.251) 1.499 10.888 ( 0.350 0.202 0.664) 0.777 13.469 ( 0.164 0.094 0.307) 0.361 13.470 ( 0.089 0.051 0.313) 0.330 13.513 ( -0.613 -0.354 0.621) 0.942 13.531 ( 0.096 0.055 0.721) 0.729 17.235 ( 0.320 0.185 0.028) 0.370 17.297 ( -0.489 -0.282 1.526) 1.627 17.561 ( 0.164 0.094 -0.015) 0.190 17.585 ( -0.221 -0.128 0.341) 0.426 20.441 ( -0.284 -0.164 -2.917) 2.935 20.444 ( -0.056 -0.032 -3.233) 3.234 20.470 ( 0.299 0.172 2.355) 2.380 20.471 ( 0.253 0.146 2.801) 2.816 21.352 ( 0.544 0.314 -7.607) 7.633 21.611 ( -1.727 -0.997 3.651) 4.160 22.213 ( 0.003 0.002 -0.268) 0.268 22.223 ( -0.118 -0.068 -0.229) 0.267 27.675 ( -0.555 -0.320 -0.889) 1.096 27.693 ( 0.482 0.278 -0.018) 0.557 27.761 ( 0.209 0.121 -0.198) 0.313 27.762 ( 0.127 0.073 -0.289) 0.324 32.048 ( -0.000 -0.000 0.017) 0.017 32.049 ( -0.004 -0.003 0.021) 0.021 35.487 ( 0.287 0.166 -3.382) 3.398 35.539 ( 6.067 3.503 -4.606) 8.384 35.837 ( -6.678 -3.855 10.906) 13.356 36.031 ( 5.710 3.297 14.924) 16.316 41.445 ( 0.806 0.465 -0.666) 1.145 41.453 ( 2.060 1.189 -2.203) 3.242 41.866 ( -4.229 -2.441 9.525) 10.703 42.019 ( 4.724 2.728 14.976) 15.938 44.488 ( 0.187 0.108 -6.020) 6.024 44.647 ( -0.855 -0.494 4.097) 4.214 ======================= Grid point 61 (19/44) ======================= q-point: (-0.57 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.880 ( -3.526 -2.036 1.282) 4.269 0.982 ( -4.035 -2.330 1.524) 4.903 1.061 ( -5.544 -3.201 -0.285) 6.407 1.219 ( 0.294 0.170 4.386) 4.400 1.229 ( 1.018 0.588 -0.017) 1.176 1.348 ( -3.008 -1.736 0.876) 3.582 1.395 ( -0.432 -0.249 -4.960) 4.985 1.493 ( -6.987 -4.034 4.148) 9.072 1.595 ( -3.655 -2.110 6.986) 8.162 1.664 ( -5.141 -2.968 -7.208) 9.338 1.843 ( -0.604 -0.349 -1.104) 1.306 1.848 ( -1.291 -0.745 3.432) 3.742 1.998 ( 1.556 0.898 2.102) 2.765 2.024 ( -6.264 -3.617 -0.395) 7.244 2.098 ( 8.131 4.694 -0.463) 9.400 2.154 ( 10.093 5.827 -0.327) 11.659 2.281 ( 5.685 3.282 7.271) 9.795 2.463 ( -3.653 -2.109 1.137) 4.369 2.848 ( 0.919 0.531 -2.093) 2.347 2.892 ( -7.346 -4.241 -7.825) 11.541 2.916 ( -3.422 -1.976 0.281) 3.962 3.046 ( 2.551 1.473 0.940) 3.092 3.293 ( 7.487 4.323 -2.762) 9.075 3.478 ( 6.993 4.037 -2.364) 8.413 3.606 ( 0.359 0.208 -1.818) 1.865 3.662 ( 0.426 0.246 -0.808) 0.946 3.690 ( -1.788 -1.032 -1.508) 2.557 3.761 ( 1.281 0.739 -1.889) 2.399 3.841 ( 2.597 1.500 -3.355) 4.500 4.323 ( -7.449 -4.301 1.016) 8.661 4.434 ( 1.325 0.765 2.292) 2.755 4.470 ( 3.590 2.073 -4.592) 6.186 4.712 ( -3.942 -2.276 3.383) 5.671 4.882 ( 2.557 1.476 1.656) 3.385 5.306 ( 6.018 3.474 -2.319) 7.326 5.993 ( -9.296 -5.367 -3.481) 11.284 10.683 ( 0.100 0.057 -0.608) 0.619 10.708 ( 2.407 1.390 -0.447) 2.815 10.844 ( -0.986 -0.569 0.368) 1.197 10.899 ( -0.410 -0.237 0.650) 0.804 13.474 ( -0.089 -0.051 0.130) 0.166 13.476 ( 0.057 0.033 0.332) 0.338 13.518 ( -0.351 -0.203 0.647) 0.763 13.536 ( -0.970 -0.560 0.514) 1.232 17.239 ( 0.186 0.107 -0.047) 0.219 17.306 ( -1.327 -0.766 0.957) 1.807 17.566 ( 0.389 0.225 0.106) 0.462 17.586 ( -0.528 -0.305 0.356) 0.706 20.387 ( -0.219 -0.126 -2.575) 2.588 20.391 ( -0.083 -0.048 -2.762) 2.764 20.515 ( 0.473 0.273 2.002) 2.075 20.521 ( 0.443 0.256 2.338) 2.394 21.233 ( 0.988 0.571 -7.197) 7.287 21.648 ( -1.545 -0.892 3.200) 3.664 22.210 ( 0.229 0.132 -0.174) 0.317 22.218 ( -0.068 -0.039 -0.138) 0.159 27.651 ( -0.307 -0.177 -0.909) 0.975 27.707 ( 0.878 0.507 0.539) 1.148 27.758 ( 0.195 0.113 -0.462) 0.514 27.762 ( 0.446 0.257 -0.230) 0.564 32.048 ( -0.007 -0.004 0.019) 0.021 32.049 ( -0.017 -0.010 0.014) 0.024 35.439 ( -0.018 -0.011 -2.366) 2.366 35.525 ( 4.017 2.319 -5.423) 7.136 35.902 ( -7.938 -4.583 8.384) 12.422 36.367 ( 4.256 2.457 15.307) 16.076 41.428 ( 0.715 0.413 -2.618) 2.745 41.452 ( 1.770 1.022 -0.540) 2.113 41.923 ( -7.281 -4.204 5.896) 10.269 42.382 ( 4.026 2.324 19.658) 20.200 44.412 ( 1.594 0.920 -3.967) 4.373 44.706 ( -0.914 -0.528 4.183) 4.314 ======================= Grid point 62 (20/44) ======================= q-point: (-0.43 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.776 ( -9.596 -5.540 -3.227) 11.541 0.877 ( -9.846 -5.684 -1.563) 11.476 0.978 ( -2.709 -1.564 -0.816) 3.233 1.258 ( -2.142 -1.237 -3.241) 4.077 1.260 ( -1.450 -0.837 2.012) 2.618 1.277 ( 1.017 0.587 1.471) 1.883 1.377 ( -2.449 -1.414 0.656) 2.903 1.459 ( -9.928 -5.732 3.183) 11.897 1.470 ( -5.738 -3.313 -2.999) 7.273 1.646 ( -4.117 -2.377 3.811) 6.093 1.765 ( -3.691 -2.131 -2.520) 4.951 1.773 ( -5.003 -2.889 -4.495) 7.320 1.975 ( -4.349 -2.511 2.563) 5.638 2.049 ( 2.859 1.651 0.012) 3.302 2.200 ( 7.680 4.434 -0.752) 8.900 2.245 ( 6.994 4.038 -0.315) 8.082 2.432 ( -5.231 -3.020 2.485) 6.531 2.494 ( 1.910 1.103 7.699) 8.009 2.723 ( -1.728 -0.998 -3.116) 3.700 2.769 ( 0.281 0.162 -9.591) 9.596 2.941 ( 0.727 0.420 4.188) 4.271 2.988 ( 3.052 1.762 -6.707) 7.577 3.490 ( 8.086 4.669 5.558) 10.867 3.523 ( 7.793 4.499 -5.007) 10.298 3.585 ( 1.369 0.790 -1.942) 2.504 3.651 ( -0.032 -0.019 -0.904) 0.904 3.671 ( 0.367 0.212 1.084) 1.164 3.806 ( 7.192 4.152 2.309) 8.619 3.811 ( 1.336 0.771 -3.055) 3.423 4.189 ( -8.826 -5.096 -2.084) 10.402 4.452 ( 3.544 2.046 -2.844) 4.984 4.541 ( 2.406 1.389 5.907) 6.527 4.719 ( -4.249 -2.453 3.634) 6.106 4.939 ( 2.014 1.163 1.880) 2.990 5.308 ( 4.318 2.493 -6.294) 8.030 5.781 ( -11.422 -6.595 -4.183) 13.837 10.682 ( 0.504 0.291 0.043) 0.583 10.740 ( 3.359 1.939 -0.798) 3.959 10.844 ( -0.241 -0.139 0.616) 0.676 10.899 ( -0.931 -0.537 0.391) 1.144 13.471 ( -0.363 -0.210 -0.015) 0.420 13.483 ( 0.051 0.029 0.424) 0.428 13.522 ( -0.466 -0.269 0.350) 0.642 13.523 ( -1.737 -1.003 0.271) 2.024 17.238 ( -0.248 -0.143 -0.066) 0.294 17.294 ( -1.894 -1.093 0.389) 2.221 17.573 ( 0.254 0.147 0.111) 0.314 17.584 ( -0.641 -0.370 0.366) 0.826 20.350 ( -0.119 -0.068 -1.405) 1.411 20.351 ( -0.032 -0.018 -1.688) 1.688 20.550 ( 0.640 0.370 1.070) 1.301 20.560 ( 0.482 0.278 1.385) 1.492 21.137 ( 0.806 0.465 -5.204) 5.286 21.674 ( -1.157 -0.668 1.842) 2.275 22.213 ( 0.470 0.271 -0.054) 0.545 22.217 ( 0.089 0.052 -0.034) 0.109 27.641 ( 0.568 0.328 -0.382) 0.759 27.732 ( 0.739 0.427 0.823) 1.186 27.752 ( 0.554 0.320 -0.675) 0.930 27.765 ( 0.550 0.318 -0.305) 0.705 32.048 ( -0.011 -0.006 0.011) 0.017 32.049 ( -0.032 -0.018 -0.000) 0.037 35.410 ( -0.862 -0.498 -0.124) 1.004 35.468 ( 0.408 0.236 -4.396) 4.421 35.902 ( -8.016 -4.628 4.566) 10.322 36.659 ( 3.118 1.800 12.056) 12.583 41.396 ( 0.329 0.190 -1.609) 1.653 41.478 ( 2.469 1.426 0.140) 2.854 41.868 ( -9.244 -5.337 1.636) 10.798 42.797 ( 4.718 2.724 20.735) 21.439 44.395 ( 2.705 1.562 -1.691) 3.552 44.762 ( -0.247 -0.143 3.145) 3.158 ======================= Grid point 63 (21/44) ======================= q-point: (-0.29 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.551 ( -12.428 -7.175 -2.488) 14.565 0.697 ( -12.698 -7.331 0.173) 14.663 0.960 ( -0.884 -0.510 1.032) 1.451 1.139 ( -19.729 -11.391 2.694) 22.940 1.181 ( -1.689 -0.975 -2.886) 3.483 1.307 ( -5.867 -3.387 2.024) 7.071 1.328 ( 0.549 0.317 0.287) 0.695 1.398 ( -6.238 -3.602 3.818) 8.153 1.417 ( -1.291 -0.745 0.078) 1.493 1.588 ( -1.280 -0.739 -3.914) 4.184 1.656 ( -1.379 -0.796 -2.709) 3.143 1.723 ( -4.435 -2.561 3.164) 6.020 1.937 ( -3.482 -2.010 -0.828) 4.105 2.072 ( 3.307 1.909 -1.685) 4.174 2.280 ( 6.451 3.725 -2.343) 7.809 2.361 ( 6.137 3.543 2.269) 7.441 2.401 ( -4.012 -2.316 0.237) 4.639 2.588 ( -2.416 -1.395 -3.025) 4.115 2.614 ( -0.459 -0.265 5.391) 5.417 2.687 ( -1.596 -0.921 0.587) 1.934 2.970 ( 4.703 2.715 -2.277) 5.888 3.040 ( 2.200 1.270 3.267) 4.139 3.509 ( 4.279 2.471 -6.108) 7.856 3.584 ( 5.365 3.098 -3.658) 7.195 3.598 ( 4.052 2.339 -0.585) 4.715 3.683 ( 3.280 1.894 2.016) 4.291 3.690 ( -0.040 -0.023 0.644) 0.645 3.787 ( 0.893 0.515 -0.882) 1.357 3.962 ( 2.238 1.292 -5.176) 5.786 4.109 ( 0.733 0.423 8.437) 8.480 4.472 ( 3.535 2.041 -0.815) 4.162 4.650 ( 0.262 0.151 2.596) 2.613 4.711 ( -3.907 -2.256 2.147) 4.996 5.072 ( 7.943 4.586 5.851) 10.879 5.202 ( -2.576 -1.487 -4.469) 5.368 5.542 ( -12.711 -7.339 -3.375) 15.060 10.697 ( 0.645 0.372 0.598) 0.955 10.770 ( 3.204 1.850 -1.058) 3.848 10.851 ( 0.832 0.480 -0.881) 1.303 10.889 ( -1.037 -0.599 0.213) 1.216 13.464 ( -0.452 -0.261 -0.156) 0.545 13.492 ( -0.032 -0.018 0.587) 0.588 13.501 ( -1.836 -1.060 0.150) 2.126 13.515 ( -0.627 -0.362 -0.212) 0.754 17.232 ( -0.558 -0.322 0.164) 0.665 17.271 ( -1.851 -1.069 0.108) 2.140 17.576 ( -0.067 -0.039 0.051) 0.093 17.579 ( -0.605 -0.349 -0.009) 0.699 20.334 ( 0.015 0.009 -0.102) 0.104 20.337 ( -0.053 -0.030 0.009) 0.062 20.568 ( 0.723 0.418 -0.067) 0.838 20.580 ( 0.391 0.226 0.129) 0.469 21.090 ( -0.073 -0.042 0.141) 0.164 21.675 ( -0.915 -0.528 -0.116) 1.063 22.219 ( 0.198 0.114 -0.046) 0.233 22.220 ( 0.550 0.318 -0.007) 0.636 27.653 ( 1.283 0.741 0.146) 1.488 27.742 ( 0.108 0.062 -0.302) 0.327 27.760 ( 1.075 0.620 0.074) 1.243 27.767 ( 0.612 0.354 -0.374) 0.800 32.048 ( -0.011 -0.007 0.008) 0.015 32.048 ( -0.023 -0.013 -0.010) 0.028 35.403 ( -1.462 -0.844 -1.745) 2.428 35.416 ( -1.826 -1.054 3.094) 3.744 35.840 ( -7.118 -4.110 0.850) 8.263 36.831 ( 3.423 1.976 -0.212) 3.959 41.388 ( 0.440 0.254 0.065) 0.512 41.524 ( 2.358 1.361 1.220) 2.984 41.747 ( -8.014 -4.627 -0.783) 9.287 43.135 ( 8.728 5.039 -0.007) 10.078 44.421 ( 2.769 1.599 0.035) 3.198 44.794 ( 0.399 0.230 -0.286) 0.542 ======================= Grid point 64 (22/44) ======================= q-point: (-0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.431 ( -9.497 -5.483 7.851) 13.487 0.567 ( -12.979 -7.493 6.743) 16.434 0.878 ( -20.365 -11.758 8.624) 25.047 1.051 ( 0.550 0.318 3.629) 3.684 1.118 ( -0.641 -0.370 -1.818) 1.963 1.240 ( -7.549 -4.358 3.922) 9.558 1.342 ( -6.801 -3.927 2.393) 8.210 1.390 ( 3.132 1.808 1.693) 3.993 1.429 ( 1.426 0.823 -0.195) 1.658 1.519 ( 0.745 0.430 -3.534) 3.637 1.655 ( 0.802 0.463 2.595) 2.755 1.721 ( -3.472 -2.005 3.218) 5.141 1.854 ( -2.304 -1.330 -3.460) 4.365 2.091 ( 2.899 1.674 -1.335) 3.603 2.254 ( -5.090 -2.939 -2.723) 6.478 2.337 ( 4.605 2.659 -4.425) 6.918 2.454 ( 3.772 2.178 -0.493) 4.383 2.642 ( -3.657 -2.112 0.439) 4.246 2.697 ( -1.159 -0.669 3.109) 3.384 2.771 ( 9.769 5.640 12.538) 16.865 3.045 ( 4.768 2.753 5.410) 7.719 3.095 ( 0.354 0.204 0.914) 1.001 3.447 ( 3.070 1.772 -6.675) 7.558 3.610 ( 7.715 4.454 -3.760) 9.670 3.620 ( 2.641 1.525 -2.657) 4.044 3.704 ( 0.298 0.172 1.096) 1.149 3.783 ( 3.120 1.801 2.933) 4.645 3.830 ( 2.084 1.203 4.194) 4.836 3.836 ( -2.817 -1.626 -4.532) 5.579 4.210 ( -0.471 -0.272 -4.614) 4.646 4.507 ( 1.923 1.110 -0.267) 2.237 4.617 ( -4.454 -2.571 -2.548) 5.740 4.703 ( -0.655 -0.378 1.548) 1.723 4.936 ( -6.378 -3.682 -5.728) 9.330 5.325 ( -12.135 -7.006 -1.208) 14.065 5.617 ( 19.800 11.432 22.895) 32.356 10.714 ( 0.099 0.057 0.540) 0.553 10.783 ( 1.042 0.601 -2.884) 3.125 10.821 ( 0.947 0.547 -2.105) 2.372 10.880 ( -0.886 -0.511 0.303) 1.067 13.455 ( -0.293 -0.169 -0.095) 0.351 13.479 ( -1.489 -0.860 0.150) 1.726 13.500 ( -0.394 -0.227 -0.498) 0.674 13.502 ( -0.189 -0.109 0.685) 0.719 17.232 ( -0.458 -0.265 0.684) 0.865 17.249 ( -1.322 -0.763 0.029) 1.527 17.566 ( -0.506 -0.292 -0.360) 0.686 17.575 ( -0.178 -0.103 0.097) 0.228 20.348 ( -0.063 -0.036 1.284) 1.286 20.348 ( 0.011 0.006 1.447) 1.447 20.567 ( 0.644 0.372 -1.258) 1.461 20.575 ( 0.234 0.135 -1.175) 1.206 21.202 ( 4.892 2.825 10.052) 11.531 21.643 ( -0.716 -0.413 -2.367) 2.507 22.220 ( 0.178 0.103 -0.138) 0.247 22.227 ( 0.442 0.255 -0.055) 0.514 27.675 ( 1.253 0.723 0.197) 1.460 27.730 ( -0.298 -0.172 -1.084) 1.137 27.768 ( 0.542 0.313 -0.428) 0.758 27.771 ( 0.448 0.258 -0.076) 0.522 32.048 ( -0.002 -0.001 -0.014) 0.015 32.048 ( -0.007 -0.004 0.013) 0.015 35.388 ( -0.580 -0.335 2.223) 2.322 35.468 ( -2.758 -1.592 6.766) 7.478 35.744 ( -5.115 -2.953 -1.729) 6.155 36.563 ( -13.374 -7.721 -27.740) 31.749 41.409 ( 0.326 0.188 1.580) 1.625 41.582 ( 1.112 0.642 2.534) 2.841 41.641 ( -4.457 -2.573 -0.741) 5.199 42.614 ( -25.060 -14.468 -48.580) 56.546 44.468 ( 2.141 1.236 1.417) 2.850 44.758 ( 0.639 0.369 -3.663) 3.737 ======================= Grid point 67 (23/44) ======================= q-point: ( 0.29 -0.71 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.925 ( 0.000 -4.978 3.861) 6.299 1.018 ( 0.000 1.445 3.020) 3.348 1.136 ( 0.000 -7.023 2.776) 7.551 1.196 ( -0.000 -0.462 -1.164) 1.252 1.240 ( 0.000 2.016 3.629) 4.151 1.341 ( -0.000 1.578 -0.727) 1.738 1.433 ( 0.000 -8.028 -3.786) 8.876 1.622 ( 0.000 -5.680 6.793) 8.855 1.640 ( 0.000 -2.965 5.216) 6.000 1.791 ( -0.000 -0.033 -4.342) 4.343 1.794 ( -0.000 5.116 -5.028) 7.173 1.848 ( 0.000 0.514 4.674) 4.702 1.934 ( -0.000 -0.089 -0.484) 0.492 1.996 ( 0.000 -2.406 9.297) 9.603 2.008 ( -0.000 8.783 -0.324) 8.789 2.145 ( -0.000 -0.765 -0.762) 1.080 2.200 ( -0.000 8.953 5.882) 10.712 2.504 ( -0.000 2.135 0.839) 2.294 2.839 ( 0.000 -2.946 -2.287) 3.730 2.983 ( 0.000 -4.194 3.839) 5.685 2.989 ( -0.000 -1.516 -2.163) 2.641 3.065 ( -0.000 -1.143 -4.102) 4.259 3.126 ( -0.000 -1.439 -10.892) 10.987 3.397 ( -0.000 8.317 -2.382) 8.651 3.614 ( -0.000 -0.513 -2.231) 2.289 3.638 ( -0.000 0.944 -3.836) 3.951 3.721 ( 0.000 -3.012 -0.967) 3.163 3.736 ( -0.000 -1.573 -2.840) 3.247 3.811 ( -0.000 3.600 -2.257) 4.249 4.412 ( 0.000 -2.544 -1.701) 3.060 4.416 ( -0.000 2.235 -1.753) 2.840 4.434 ( 0.000 -1.811 2.513) 3.098 4.792 ( 0.000 0.924 3.077) 3.213 4.813 ( 0.000 0.704 1.435) 1.598 5.248 ( 0.000 1.302 1.303) 1.842 6.095 ( -0.000 -4.448 -4.890) 6.610 10.665 ( 0.000 -1.562 -0.866) 1.786 10.696 ( -0.000 2.056 -0.648) 2.155 10.853 ( 0.000 -2.686 0.127) 2.689 10.906 ( -0.000 2.124 0.600) 2.207 13.472 ( 0.000 -0.572 0.352) 0.672 13.477 ( 0.000 0.220 0.334) 0.400 13.519 ( 0.000 -1.440 0.620) 1.568 13.552 ( -0.000 1.493 0.806) 1.697 17.237 ( -0.000 0.300 0.161) 0.341 17.321 ( 0.000 -0.726 1.202) 1.404 17.562 ( -0.000 0.416 0.033) 0.418 17.592 ( 0.000 -0.260 0.392) 0.471 20.390 ( -0.000 -0.146 -2.670) 2.674 20.391 ( -0.000 -0.063 -2.809) 2.809 20.509 ( 0.000 -0.112 2.097) 2.100 20.516 ( 0.000 0.558 2.270) 2.338 21.223 ( -0.000 0.303 -6.875) 6.881 21.666 ( 0.000 -0.964 2.623) 2.794 22.208 ( -0.000 0.032 -0.260) 0.262 22.219 ( -0.000 -0.093 -0.215) 0.235 27.661 ( 0.000 -0.909 -0.738) 1.171 27.690 ( -0.000 1.167 -0.239) 1.191 27.754 ( 0.000 -0.278 -0.208) 0.347 27.758 ( -0.000 0.289 -0.329) 0.438 32.048 ( 0.000 -0.029 0.032) 0.043 32.049 ( 0.000 0.004 0.014) 0.015 35.457 ( -0.000 1.304 -2.167) 2.529 35.459 ( -0.000 2.824 -2.635) 3.863 36.016 ( 0.000 -11.098 9.971) 14.919 36.291 ( 0.000 10.890 13.366) 17.241 41.415 ( -0.000 0.094 -1.386) 1.389 41.437 ( -0.000 2.439 -1.465) 2.846 42.037 ( 0.000 -10.506 10.415) 14.794 42.296 ( 0.000 9.350 15.697) 18.270 44.395 ( -0.000 0.869 -4.516) 4.599 44.716 ( 0.000 -0.655 3.774) 3.831 ======================= Grid point 69 (24/44) ======================= q-point: (-0.57 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.927 ( -4.132 -4.149 1.088) 5.956 1.007 ( -3.173 -9.081 -0.374) 9.626 1.055 ( -1.756 -8.874 -2.049) 9.275 1.207 ( 1.631 2.374 -0.692) 2.963 1.282 ( -2.473 2.253 1.577) 3.698 1.341 ( -1.144 -3.797 0.134) 3.967 1.371 ( 1.950 -0.173 0.643) 2.061 1.609 ( -8.083 -1.349 -1.354) 8.306 1.655 ( -7.729 -0.450 1.646) 7.915 1.732 ( -1.015 -4.543 6.623) 8.095 1.784 ( 1.940 -0.205 -3.826) 4.295 1.887 ( -2.763 -0.272 -0.988) 2.947 1.936 ( 4.591 -0.450 -0.774) 4.677 2.043 ( 0.339 0.017 -0.734) 0.808 2.091 ( 2.673 1.866 2.279) 3.978 2.146 ( 0.212 0.087 2.384) 2.395 2.444 ( 1.947 9.279 10.032) 13.803 2.540 ( -2.886 3.314 2.888) 5.259 2.718 ( 0.688 -6.003 -6.738) 9.050 2.840 ( -5.788 1.789 -8.528) 10.460 2.933 ( 1.382 1.159 -6.018) 6.283 2.989 ( -5.005 -3.513 3.128) 6.869 3.195 ( 13.703 -5.180 3.266) 15.009 3.448 ( 3.110 12.420 -0.732) 12.824 3.564 ( -0.047 0.785 -2.988) 3.090 3.614 ( 4.747 2.006 -2.307) 5.647 3.672 ( -1.154 -1.297 -1.920) 2.589 3.705 ( 1.601 -0.731 -1.108) 2.080 3.789 ( 0.509 1.650 -2.567) 3.094 4.338 ( -3.817 -4.089 -1.745) 5.859 4.412 ( -0.326 2.664 -1.067) 2.888 4.475 ( 2.876 -1.016 2.562) 3.983 4.814 ( -3.834 -0.675 3.486) 5.226 4.880 ( 2.947 -0.135 1.824) 3.468 5.271 ( 0.287 0.533 0.084) 0.611 5.951 ( -4.318 -3.963 -5.754) 8.213 10.650 ( 1.755 -1.984 -0.622) 2.721 10.701 ( 0.381 2.525 -0.500) 2.602 10.837 ( 0.387 -2.431 -0.300) 2.479 10.926 ( -0.951 2.865 0.318) 3.035 13.471 ( 0.116 -1.568 0.192) 1.584 13.484 ( -0.035 -0.039 0.403) 0.406 13.522 ( 0.003 -0.908 0.511) 1.042 13.567 ( -1.414 1.620 0.576) 2.227 17.242 ( -0.126 0.151 0.252) 0.320 17.326 ( -0.905 -1.211 0.584) 1.621 17.568 ( 0.192 0.611 0.147) 0.657 17.595 ( -0.303 -0.348 0.283) 0.541 20.351 ( -0.009 -0.105 -1.688) 1.691 20.352 ( -0.059 -0.026 -1.540) 1.542 20.539 ( 0.331 -0.106 1.168) 1.219 20.553 ( 0.192 0.583 1.354) 1.486 21.128 ( 0.174 0.182 -4.222) 4.229 21.694 ( -0.559 -0.634 1.422) 1.655 22.206 ( 0.207 0.133 -0.137) 0.282 22.215 ( 0.040 -0.030 -0.153) 0.160 27.641 ( -0.428 -0.447 -0.525) 0.812 27.703 ( 1.362 1.092 0.031) 1.746 27.748 ( -0.036 -0.090 -0.342) 0.355 27.755 ( 0.318 0.387 -0.444) 0.669 32.048 ( -0.006 -0.061 0.022) 0.066 32.049 ( -0.011 0.008 0.002) 0.014 35.431 ( -1.057 0.540 0.123) 1.194 35.453 ( 0.953 1.393 -1.573) 2.307 36.056 ( -5.085 -10.304 5.694) 12.824 36.575 ( 3.402 9.306 9.062) 13.428 41.394 ( -0.133 0.299 -1.095) 1.143 41.436 ( 1.294 1.794 -0.553) 2.280 42.067 ( -7.795 -10.116 5.133) 13.764 42.642 ( 7.183 7.942 12.619) 16.550 44.353 ( 1.066 2.189 -1.975) 3.136 44.766 ( -0.084 -0.317 2.301) 2.324 ======================= Grid point 70 (25/44) ======================= q-point: (-0.43 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.782 ( -8.867 -6.421 -3.028) 11.359 0.904 ( -6.453 -8.863 0.769) 10.990 0.992 ( -1.377 -5.758 1.542) 6.118 1.196 ( -0.044 3.572 -3.057) 4.702 1.292 ( -1.118 -2.150 0.388) 2.454 1.338 ( 0.071 1.790 1.974) 2.666 1.408 ( 1.059 -0.794 0.699) 1.497 1.499 ( -6.889 -1.619 -0.560) 7.099 1.605 ( -9.900 -3.710 3.358) 11.093 1.669 ( -6.492 -3.982 -2.916) 8.155 1.734 ( -6.283 -5.667 -0.310) 8.466 1.835 ( -4.583 -0.281 2.294) 5.132 1.966 ( 3.935 0.834 -2.141) 4.557 2.005 ( -0.309 0.965 -3.122) 3.282 2.161 ( 2.937 0.594 2.170) 3.699 2.238 ( 5.465 0.223 3.484) 6.485 2.535 ( -7.457 1.076 2.137) 7.832 2.607 ( 0.718 -2.193 -3.047) 3.822 2.643 ( -2.289 4.496 4.903) 7.036 2.720 ( -0.755 0.405 -0.053) 0.859 2.883 ( 1.628 1.842 -2.308) 3.372 3.003 ( 0.536 -0.723 2.796) 2.937 3.295 ( 11.845 -3.960 -3.908) 13.086 3.529 ( 2.693 2.837 -1.467) 4.177 3.543 ( 1.231 3.771 -1.413) 4.212 3.636 ( 1.002 -0.150 -0.746) 1.259 3.698 ( -0.070 3.346 1.116) 3.528 3.749 ( 12.111 6.142 -0.315) 13.583 3.764 ( 2.466 1.640 -1.731) 3.430 4.218 ( -6.784 -3.819 -1.868) 8.007 4.424 ( 0.851 1.588 0.829) 1.983 4.570 ( 5.554 -1.736 3.221) 6.651 4.817 ( -4.334 -0.397 1.956) 4.771 4.941 ( 4.022 -0.816 2.064) 4.593 5.258 ( -2.342 -0.698 0.267) 2.459 5.771 ( -8.175 -2.256 -4.954) 9.821 10.657 ( 2.955 -2.020 -0.034) 3.580 10.718 ( 1.140 2.534 -0.261) 2.791 10.822 ( 1.200 -1.642 -0.968) 2.253 10.929 ( -1.849 3.271 -0.503) 3.791 13.464 ( 0.182 -2.047 0.133) 2.060 13.491 ( 0.100 -0.303 0.550) 0.635 13.521 ( -0.477 -0.681 0.074) 0.835 13.562 ( -2.585 1.525 0.119) 3.004 17.244 ( -0.492 -0.161 0.360) 0.630 17.310 ( -1.598 -1.317 0.088) 2.073 17.575 ( 0.098 0.436 0.119) 0.462 17.591 ( -0.461 -0.298 -0.031) 0.550 20.334 ( -0.002 -0.033 -0.115) 0.120 20.338 ( -0.037 0.024 -0.057) 0.072 20.554 ( 0.590 -0.002 0.028) 0.591 20.572 ( 0.316 0.404 0.133) 0.530 21.092 ( -0.060 -0.029 0.198) 0.209 21.694 ( -0.762 -0.359 -0.292) 0.892 22.209 ( 0.453 0.203 -0.022) 0.497 22.214 ( 0.166 0.071 -0.109) 0.211 27.635 ( 0.323 0.132 0.045) 0.352 27.726 ( 1.772 0.721 -0.146) 1.919 27.741 ( -0.021 0.094 -0.331) 0.345 27.755 ( 0.570 0.720 -0.521) 1.056 32.048 ( -0.001 -0.075 0.008) 0.075 32.049 ( -0.031 0.016 -0.009) 0.036 35.434 ( -1.324 -0.528 0.054) 1.427 35.451 ( -1.356 -0.441 3.186) 3.491 35.995 ( -6.537 -8.008 1.097) 10.395 36.750 ( 3.685 6.036 0.375) 7.081 41.385 ( -0.245 0.297 0.226) 0.446 41.471 ( 2.492 1.241 1.136) 3.007 41.951 ( -10.433 -7.292 -0.352) 12.734 42.913 ( 11.307 5.431 0.020) 12.544 44.369 ( 1.862 2.622 0.018) 3.216 44.784 ( 0.427 0.234 -0.641) 0.805 ======================= Grid point 71 (26/44) ======================= q-point: (-0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.652 ( -10.156 -2.714 3.743) 11.159 0.802 ( -8.926 -5.944 3.140) 11.175 1.001 ( -0.266 -2.719 3.070) 4.109 1.145 ( -1.777 2.020 -3.290) 4.250 1.297 ( -1.402 -1.664 0.051) 2.177 1.329 ( -1.690 -0.241 -0.933) 1.945 1.396 ( -4.406 -3.639 0.578) 5.744 1.415 ( -6.856 -3.696 2.477) 8.173 1.517 ( -5.242 -2.424 0.093) 5.776 1.565 ( -10.380 -0.976 1.777) 10.576 1.648 ( -1.566 -3.097 1.679) 3.855 1.831 ( -5.435 -0.637 3.322) 6.402 1.899 ( -1.262 0.071 -5.430) 5.575 2.006 ( 3.845 2.378 -1.577) 4.788 2.232 ( 3.051 1.533 0.854) 3.520 2.345 ( 4.192 -1.760 2.593) 5.234 2.439 ( -8.506 -0.318 -1.409) 8.628 2.640 ( 3.441 0.835 3.205) 4.776 2.704 ( -1.925 -2.133 3.216) 4.313 2.738 ( -2.269 0.167 2.767) 3.582 2.938 ( 4.674 1.353 4.519) 6.640 3.061 ( 2.795 -0.564 1.864) 3.406 3.297 ( 9.713 3.234 -8.175) 13.101 3.533 ( 1.011 1.681 -1.131) 2.265 3.561 ( 2.157 2.823 -1.017) 3.695 3.672 ( 3.921 0.017 0.687) 3.981 3.722 ( 1.077 2.492 0.818) 2.836 3.780 ( 2.144 1.535 1.831) 3.211 3.859 ( 4.206 4.540 -5.680) 8.400 4.150 ( 1.299 0.379 -1.062) 1.720 4.471 ( 1.058 -0.173 2.624) 2.835 4.635 ( 2.295 -6.652 2.069) 7.335 4.779 ( -4.548 -0.388 -1.015) 4.676 4.990 ( 1.945 -2.068 -2.393) 3.713 5.334 ( 6.092 1.813 11.147) 12.832 5.593 ( -11.771 0.951 -2.927) 12.167 10.683 ( 3.114 -1.925 0.548) 3.701 10.741 ( 1.455 1.961 -0.599) 2.514 10.807 ( 0.948 0.545 -1.615) 1.950 10.908 ( -1.861 2.036 -1.284) 3.042 13.457 ( 0.091 -1.589 0.215) 1.606 13.497 ( -0.007 -0.902 0.130) 0.911 13.511 ( -0.629 -0.213 0.273) 0.718 13.537 ( -2.920 0.983 -0.381) 3.105 17.244 ( -0.653 -0.389 0.601) 0.969 17.284 ( -1.769 -1.002 -0.124) 2.037 17.578 ( -0.104 0.099 0.016) 0.144 17.580 ( -0.648 -0.219 -0.386) 0.785 20.347 ( 0.021 0.058 1.496) 1.497 20.349 ( -0.045 0.039 1.336) 1.337 20.551 ( 0.734 0.128 -1.152) 1.372 20.568 ( 0.364 0.148 -1.156) 1.221 21.147 ( 1.128 0.192 5.964) 6.073 21.661 ( -0.923 -0.143 -2.392) 2.568 22.215 ( 0.217 0.126 -0.128) 0.282 22.216 ( 0.566 0.194 -0.007) 0.598 27.649 ( 1.022 0.307 0.463) 1.163 27.729 ( 0.340 0.238 -0.831) 0.929 27.748 ( 1.183 0.271 -0.173) 1.226 27.759 ( 0.708 1.051 -0.372) 1.321 32.048 ( 0.011 -0.052 0.006) 0.054 32.049 ( -0.037 0.021 -0.014) 0.045 35.421 ( -2.421 -1.145 1.978) 3.329 35.521 ( -1.816 -1.846 7.433) 7.872 35.871 ( -6.282 -5.634 -2.393) 8.771 36.688 ( -1.369 2.053 -13.503) 13.727 41.404 ( -0.008 0.069 1.975) 1.977 41.538 ( 2.588 -0.319 3.024) 3.993 41.786 ( -8.614 -3.277 -2.390) 9.521 42.817 ( 1.395 0.840 -24.386) 24.441 44.416 ( 2.391 1.610 1.357) 3.186 44.748 ( 0.345 0.482 -4.078) 4.121 ======================= Grid point 72 (27/44) ======================= q-point: (-0.14 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.660 ( -8.322 0.205 8.306) 11.760 0.772 ( -8.170 -4.572 7.399) 11.934 1.040 ( 0.179 0.583 1.514) 1.632 1.096 ( -0.599 1.542 -1.646) 2.334 1.206 ( -10.598 -1.983 4.108) 11.538 1.323 ( -1.801 -2.700 0.372) 3.267 1.352 ( 0.786 -3.851 -0.037) 3.930 1.417 ( 0.706 -0.663 1.934) 2.163 1.488 ( -0.671 2.532 -0.069) 2.620 1.514 ( -9.896 -2.572 7.557) 12.714 1.694 ( 1.171 0.639 2.103) 2.490 1.803 ( -1.243 0.602 -3.268) 3.548 1.832 ( -5.825 -0.763 4.218) 7.232 2.032 ( 4.067 1.702 -1.944) 4.818 2.248 ( 0.338 3.006 -3.132) 4.355 2.290 ( -8.784 -3.557 -1.262) 9.561 2.409 ( 2.434 -0.946 -1.071) 2.822 2.631 ( -2.502 -7.565 -2.087) 8.237 2.756 ( 2.997 0.419 1.796) 3.519 2.785 ( 4.115 4.500 0.356) 6.108 3.071 ( 2.012 -5.183 0.574) 5.589 3.156 ( 5.328 0.148 6.287) 8.242 3.297 ( 7.817 10.748 -4.489) 14.028 3.552 ( 2.820 3.058 -1.505) 4.424 3.567 ( -0.099 2.612 -1.295) 2.917 3.703 ( 1.786 -1.336 0.137) 2.234 3.756 ( 1.635 0.347 -2.210) 2.771 3.804 ( 1.949 2.899 -2.194) 4.125 3.906 ( 4.148 2.326 6.803) 8.300 4.109 ( -0.825 -0.740 -5.623) 5.731 4.513 ( -0.370 -4.091 2.625) 4.875 4.619 ( -5.151 -1.837 -0.827) 5.531 4.699 ( 0.557 -3.380 -0.273) 3.437 4.915 ( -2.118 -4.101 -2.095) 5.069 5.435 ( -14.002 4.567 -1.674) 14.823 5.731 ( 19.856 2.992 11.905) 23.344 10.707 ( 1.301 -1.802 0.309) 2.244 10.735 ( 0.728 1.485 -2.247) 2.790 10.807 ( 0.164 2.992 -0.170) 3.001 10.884 ( -0.276 -0.483 -0.374) 0.670 13.456 ( -0.034 -0.453 0.382) 0.594 13.486 ( -0.244 -0.626 -0.316) 0.742 13.505 ( -2.157 0.214 -0.329) 2.193 13.518 ( -0.221 -0.424 0.846) 0.972 17.250 ( -0.342 -0.364 0.987) 1.106 17.259 ( -1.486 -0.535 -0.156) 1.587 17.566 ( -0.545 -0.120 -0.140) 0.575 17.577 ( -0.075 -0.067 0.055) 0.115 20.379 ( -0.120 0.000 2.275) 2.278 20.383 ( -0.166 0.100 2.467) 2.475 20.531 ( 0.698 0.200 -2.208) 2.325 20.542 ( 0.333 -0.066 -2.263) 2.288 21.317 ( 4.978 0.751 8.562) 9.932 21.590 ( -1.032 0.071 -4.627) 4.741 22.216 ( 0.179 0.122 -0.130) 0.253 22.222 ( 0.506 0.121 -0.080) 0.526 27.670 ( 1.016 0.171 0.363) 1.092 27.715 ( -0.009 -0.257 -0.911) 0.947 27.757 ( 0.690 0.913 -0.357) 1.199 27.766 ( 0.533 0.521 -0.187) 0.769 32.048 ( 0.000 -0.005 -0.001) 0.005 32.048 ( -0.011 0.001 -0.001) 0.011 35.457 ( -0.592 -0.560 5.079) 5.144 35.644 ( -2.961 -2.851 10.854) 11.606 35.728 ( -4.537 -3.435 -3.647) 6.759 36.275 ( -15.403 -1.732 -21.279) 26.326 41.445 ( -0.348 -0.427 2.661) 2.717 41.593 ( 1.159 -5.132 1.270) 5.412 41.704 ( -4.132 2.991 2.816) 5.827 42.198 ( -20.161 -3.238 -25.695) 32.820 44.485 ( 2.537 0.586 2.714) 3.761 44.675 ( 0.740 0.616 -5.174) 5.263 ======================= Grid point 76 (28/44) ======================= q-point: ( 0.43 -0.57 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.894 ( 0.000 -9.093 -3.814) 9.861 0.964 ( 0.000 -10.148 3.283) 10.666 0.988 ( 0.000 -6.099 0.324) 6.108 1.224 ( -0.000 4.544 -1.241) 4.710 1.319 ( 0.000 -2.193 -1.245) 2.522 1.340 ( -0.000 0.366 0.117) 0.384 1.342 ( 0.000 -0.345 0.097) 0.359 1.588 ( 0.000 -4.230 -2.266) 4.798 1.727 ( 0.000 -2.844 0.029) 2.844 1.757 ( -0.000 5.349 -0.813) 5.410 1.786 ( 0.000 -2.196 1.739) 2.801 1.897 ( 0.000 -1.319 -0.558) 1.432 1.898 ( 0.000 -1.362 1.067) 1.730 2.058 ( -0.000 4.196 0.832) 4.277 2.091 ( 0.000 -7.426 3.698) 8.296 2.188 ( 0.000 -1.041 1.826) 2.102 2.589 ( -0.000 -1.766 -3.108) 3.575 2.637 ( -0.000 4.533 3.020) 5.447 2.643 ( 0.000 6.654 6.377) 9.217 2.730 ( -0.000 1.010 -3.136) 3.295 2.927 ( -0.000 4.973 -0.829) 5.042 3.035 ( 0.000 -5.847 -1.598) 6.061 3.109 ( 0.000 -5.942 3.182) 6.740 3.491 ( -0.000 6.643 0.194) 6.646 3.517 ( -0.000 3.127 -2.706) 4.136 3.557 ( -0.000 3.303 -1.746) 3.737 3.629 ( -0.000 -1.213 -2.248) 2.554 3.706 ( -0.000 2.877 0.831) 2.994 3.749 ( -0.000 1.186 -2.573) 2.833 4.304 ( 0.000 -3.163 -2.603) 4.096 4.449 ( 0.000 -0.433 0.232) 0.491 4.466 ( 0.000 1.882 2.993) 3.536 4.877 ( 0.000 -3.513 2.005) 4.045 4.889 ( 0.000 -1.428 1.968) 2.431 5.285 ( 0.000 -0.243 1.001) 1.030 5.860 ( -0.000 -0.442 -5.336) 5.354 10.619 ( 0.000 -1.842 -0.315) 1.869 10.708 ( -0.000 1.957 0.035) 1.957 10.809 ( 0.000 -1.680 -1.020) 1.966 10.950 ( -0.000 3.781 -0.707) 3.846 13.462 ( 0.000 -2.326 0.256) 2.341 13.490 ( 0.000 -0.409 0.489) 0.637 13.526 ( 0.000 -0.300 0.219) 0.371 13.592 ( -0.000 1.570 0.136) 1.575 17.250 ( 0.000 -0.061 0.443) 0.447 17.328 ( 0.000 -1.437 0.072) 1.439 17.574 ( -0.000 0.697 0.152) 0.713 17.596 ( 0.000 -0.333 -0.044) 0.336 20.334 ( -0.000 -0.057 -0.107) 0.122 20.338 ( -0.000 0.058 -0.101) 0.117 20.547 ( 0.000 -0.201 0.099) 0.224 20.568 ( -0.000 0.500 0.118) 0.514 21.092 ( 0.000 -0.023 0.215) 0.217 21.703 ( -0.000 -0.292 -0.382) 0.481 22.204 ( -0.000 0.149 -0.032) 0.152 22.213 ( -0.000 0.050 -0.139) 0.147 27.635 ( 0.000 -0.454 -0.108) 0.467 27.703 ( -0.000 1.266 0.023) 1.266 27.744 ( -0.000 0.380 -0.469) 0.604 27.745 ( -0.000 0.463 -0.603) 0.761 32.048 ( 0.000 -0.093 0.014) 0.094 32.049 ( -0.000 0.016 -0.010) 0.019 35.450 ( 0.000 -0.463 1.598) 1.664 35.466 ( 0.000 -0.043 2.520) 2.520 36.072 ( 0.000 -11.306 1.043) 11.354 36.705 ( -0.000 9.361 0.794) 9.394 41.393 ( 0.000 0.296 0.445) 0.535 41.437 ( -0.000 1.205 0.863) 1.482 42.094 ( 0.000 -10.942 0.031) 10.942 42.760 ( -0.000 8.011 -0.053) 8.011 44.349 ( -0.000 3.122 -0.013) 3.122 44.779 ( -0.000 0.229 -0.800) 0.832 ======================= Grid point 78 (29/44) ======================= q-point: (-0.43 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.814 ( -4.593 -3.689 2.818) 6.530 0.943 ( -3.996 -7.347 2.716) 8.793 0.988 ( 1.337 -5.100 2.726) 5.935 1.189 ( -2.573 3.854 -3.185) 5.623 1.275 ( 1.224 -1.364 -1.945) 2.673 1.300 ( 0.824 -1.518 -4.039) 4.392 1.381 ( 3.160 0.331 0.831) 3.284 1.555 ( -3.154 -1.113 1.721) 3.761 1.658 ( -4.800 -1.971 -3.061) 6.025 1.701 ( -6.060 -1.733 -0.707) 6.343 1.800 ( -0.491 -0.003 0.829) 0.964 1.867 ( 0.699 0.802 -2.115) 2.368 1.912 ( -3.262 -0.861 0.503) 3.411 2.033 ( -6.451 -3.067 2.828) 7.682 2.191 ( 1.791 -1.397 4.477) 5.020 2.220 ( 6.594 -2.062 1.754) 7.128 2.575 ( 1.163 1.892 0.394) 2.255 2.666 ( -8.471 0.803 1.855) 8.709 2.742 ( -0.555 -2.051 1.435) 2.564 2.759 ( 0.365 3.514 3.493) 4.968 2.911 ( -3.402 0.426 1.960) 3.949 2.984 ( 3.935 -1.504 -1.353) 4.424 3.139 ( 4.111 -5.014 0.333) 6.493 3.496 ( 1.797 2.339 -0.804) 3.058 3.547 ( 0.229 5.091 -0.106) 5.097 3.599 ( 1.851 0.571 -1.530) 2.468 3.631 ( 10.669 4.746 -0.941) 11.715 3.708 ( 1.191 1.704 -2.423) 3.193 3.766 ( 0.100 4.159 2.271) 4.739 4.203 ( -3.338 0.816 -5.087) 6.139 4.467 ( -0.672 -0.600 3.397) 3.514 4.564 ( 3.482 -2.579 4.536) 6.273 4.851 ( -2.375 -2.948 -0.735) 3.856 4.918 ( 3.022 -3.254 0.819) 4.516 5.300 ( -0.340 -0.979 2.344) 2.563 5.773 ( -4.671 4.306 -3.243) 7.133 10.620 ( 1.960 -1.356 0.288) 2.400 10.726 ( 0.242 1.410 0.518) 1.521 10.786 ( 0.740 -0.069 -1.260) 1.463 10.942 ( -0.989 3.322 -2.077) 4.040 13.455 ( 0.073 -1.997 0.460) 2.050 13.496 ( 0.056 -0.737 0.565) 0.931 13.522 ( -0.352 -0.325 -0.222) 0.528 13.589 ( -1.494 0.994 -0.490) 1.860 17.255 ( -0.319 -0.440 0.551) 0.774 17.314 ( -0.830 -1.152 -0.263) 1.444 17.579 ( 0.003 0.339 0.012) 0.339 17.590 ( -0.267 -0.202 -0.321) 0.464 20.347 ( -0.004 0.075 1.519) 1.521 20.349 ( -0.006 0.096 1.318) 1.322 20.539 ( 0.322 -0.156 -1.024) 1.085 20.562 ( 0.166 0.236 -1.179) 1.213 21.135 ( 0.199 -0.135 4.708) 4.714 21.676 ( -0.422 0.083 -2.394) 2.433 22.206 ( 0.259 0.145 0.038) 0.299 22.212 ( 0.099 0.153 -0.101) 0.208 27.637 ( 0.203 -0.060 0.471) 0.517 27.713 ( 0.777 0.665 -0.241) 1.050 27.736 ( -0.002 0.554 -0.531) 0.767 27.744 ( 0.577 1.094 -0.547) 1.352 32.048 ( -0.005 -0.076 0.011) 0.077 32.049 ( -0.012 0.019 -0.017) 0.028 35.475 ( -2.165 -1.795 3.190) 4.253 35.536 ( 0.268 -2.103 6.421) 6.762 35.974 ( -2.843 -8.331 -3.102) 9.333 36.690 ( 0.347 5.048 -8.540) 9.927 41.411 ( -0.576 -0.178 2.146) 2.229 41.488 ( 1.747 -0.021 3.420) 3.840 41.959 ( -6.020 -6.340 -4.491) 9.829 42.715 ( 5.010 4.140 -13.862) 15.310 44.380 ( 0.910 2.142 1.153) 2.597 44.743 ( 0.163 0.792 -3.804) 3.889 ======================= Grid point 79 (30/44) ======================= q-point: (-0.29 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.831 ( -7.143 1.504 5.508) 9.145 0.910 ( -4.981 -5.003 4.329) 8.281 1.033 ( 0.880 -3.491 3.423) 4.967 1.126 ( -2.305 3.382 -3.408) 5.326 1.226 ( 1.812 -1.002 -4.034) 4.534 1.275 ( 4.256 1.105 -2.042) 4.848 1.435 ( 1.576 -1.509 2.767) 3.524 1.490 ( -6.873 -3.318 -1.029) 7.701 1.523 ( -6.075 -1.515 -3.071) 6.974 1.687 ( -0.848 1.595 1.570) 2.393 1.787 ( -9.686 -0.833 2.913) 10.149 1.813 ( -0.375 -0.120 -1.640) 1.686 1.891 ( -0.517 2.127 0.494) 2.245 2.010 ( -2.836 -3.909 1.820) 5.161 2.259 ( -0.588 0.966 2.762) 2.984 2.318 ( 6.357 -2.304 1.492) 6.925 2.529 ( -13.163 -4.907 -0.368) 14.053 2.626 ( 2.367 2.921 0.166) 3.763 2.675 ( 0.627 -9.022 -3.537) 9.711 2.780 ( 0.639 3.305 -2.047) 3.939 3.019 ( 2.720 -2.264 4.811) 5.972 3.051 ( 3.694 0.807 2.942) 4.790 3.164 ( 3.676 1.910 2.399) 4.787 3.510 ( 1.599 3.384 -2.308) 4.397 3.585 ( -1.059 5.052 1.245) 5.310 3.631 ( 4.820 0.689 -0.069) 4.870 3.696 ( 3.604 1.530 -1.390) 4.155 3.727 ( 6.021 2.425 -3.079) 7.184 3.846 ( 1.386 3.754 3.786) 5.509 4.108 ( -1.124 4.549 -4.810) 6.715 4.525 ( -0.682 -3.380 4.690) 5.821 4.636 ( 0.976 -6.006 4.820) 7.763 4.766 ( -4.101 -2.835 -3.358) 6.011 4.921 ( 1.897 -2.772 -2.475) 4.172 5.414 ( 9.383 -0.772 7.420) 11.987 5.693 ( -9.424 8.463 -2.366) 12.885 10.651 ( 3.016 -0.762 0.884) 3.234 10.728 ( -0.462 1.157 -1.289) 1.793 10.797 ( 1.509 1.391 0.722) 2.175 10.903 ( -1.373 1.936 -2.563) 3.493 13.456 ( 0.058 -1.086 0.669) 1.276 13.493 ( -0.536 -0.793 -0.344) 1.017 13.518 ( 0.190 -0.625 0.440) 0.788 13.559 ( -2.361 0.245 -0.822) 2.512 17.258 ( -0.388 -0.727 0.669) 1.062 17.291 ( -1.279 -0.652 -0.413) 1.494 17.578 ( -0.193 -0.091 -0.163) 0.268 17.579 ( -0.355 -0.061 -0.219) 0.421 20.382 ( -0.089 0.109 2.359) 2.363 20.385 ( -0.030 0.195 2.643) 2.651 20.517 ( 0.541 -0.031 -2.033) 2.104 20.535 ( 0.299 -0.041 -2.266) 2.286 21.253 ( 1.549 -0.160 7.728) 7.884 21.612 ( -0.904 0.550 -4.500) 4.623 22.211 ( 0.410 0.122 0.025) 0.429 22.213 ( 0.113 0.218 -0.061) 0.253 27.653 ( 0.542 -0.011 0.862) 1.019 27.710 ( 0.259 0.281 -1.044) 1.112 27.740 ( 0.866 0.754 0.007) 1.148 27.751 ( 0.706 1.339 -0.362) 1.556 32.048 ( 0.007 -0.034 0.019) 0.039 32.049 ( -0.026 0.014 -0.024) 0.038 35.499 ( -3.073 -2.601 4.678) 6.172 35.670 ( 0.618 -4.039 10.706) 11.459 35.821 ( -3.738 -5.049 -5.547) 8.380 36.466 ( -4.489 0.808 -16.679) 17.291 41.454 ( -0.372 -1.062 3.619) 3.790 41.571 ( 0.846 -3.703 4.277) 5.720 41.798 ( -4.382 -0.206 -3.020) 5.326 42.416 ( -2.747 0.986 -22.653) 22.840 44.436 ( 1.798 0.782 2.714) 3.348 44.669 ( -0.019 1.171 -5.209) 5.339 ======================= Grid point 80 (31/44) ======================= q-point: (-0.14 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.858 ( -5.519 0.136 5.241) 7.612 0.911 ( -3.506 -3.663 2.988) 5.886 1.055 ( -1.851 1.404 -1.022) 2.538 1.081 ( 1.268 -1.259 -0.028) 1.787 1.234 ( 3.929 2.724 1.004) 4.885 1.279 ( 3.010 1.903 -3.226) 4.805 1.381 ( -5.870 -3.761 0.470) 6.987 1.413 ( -1.477 -4.106 -0.493) 4.392 1.551 ( 2.354 1.068 5.811) 6.360 1.633 ( -1.534 1.471 -5.296) 5.706 1.810 ( -6.222 3.291 6.919) 9.870 1.820 ( -1.781 -1.210 3.390) 4.016 1.900 ( -0.520 0.114 -0.428) 0.683 1.985 ( 1.295 -2.744 -1.046) 3.209 2.259 ( -5.519 2.257 -0.823) 6.020 2.313 ( -3.344 -6.214 -1.788) 7.279 2.406 ( -5.600 -1.878 1.842) 6.187 2.531 ( 0.481 -11.373 -3.868) 12.023 2.724 ( 4.489 7.095 1.756) 8.578 2.794 ( 4.111 3.523 -1.517) 5.623 3.022 ( -2.083 -3.846 -1.217) 4.540 3.069 ( 4.671 -2.969 -2.344) 6.011 3.366 ( 3.912 6.129 7.880) 10.722 3.486 ( 2.092 3.994 -5.658) 7.235 3.614 ( -2.743 3.846 1.039) 4.837 3.668 ( 2.436 -0.596 -0.284) 2.524 3.718 ( 1.630 1.898 -0.955) 2.678 3.739 ( 4.309 1.279 -1.802) 4.842 3.986 ( 4.874 2.011 6.092) 8.057 4.041 ( -1.337 3.608 -5.056) 6.353 4.554 ( -2.265 -5.563 3.993) 7.212 4.620 ( -4.465 -4.592 -4.479) 7.816 4.720 ( -0.266 -0.877 5.971) 6.041 4.836 ( -0.089 -3.383 -5.319) 6.305 5.583 ( -12.908 10.432 -3.575) 16.977 5.694 ( 17.470 -2.299 6.823) 18.895 10.694 ( 1.143 0.155 0.499) 1.256 10.705 ( 0.983 1.428 -1.218) 2.119 10.834 ( -0.876 2.049 0.733) 2.347 10.866 ( 0.938 -0.475 -0.868) 1.363 13.464 ( -0.122 -0.146 0.604) 0.633 13.476 ( 0.040 -0.298 -0.534) 0.613 13.522 ( -2.135 -0.163 -0.552) 2.211 13.527 ( 0.299 -1.266 0.772) 1.513 17.264 ( 0.069 -0.740 0.822) 1.108 17.267 ( -1.240 -0.298 -0.449) 1.352 17.571 ( -0.517 -0.024 0.044) 0.519 17.576 ( 0.134 -0.258 -0.056) 0.296 20.426 ( -0.218 0.215 2.770) 2.786 20.434 ( -0.293 0.116 2.911) 2.928 20.482 ( 0.574 0.078 -2.673) 2.735 20.492 ( 0.339 -0.165 -2.897) 2.922 21.414 ( 3.109 -0.392 7.630) 8.249 21.509 ( -1.441 0.971 -6.461) 6.690 22.214 ( 0.034 0.225 -0.048) 0.233 22.216 ( 0.392 0.080 -0.042) 0.403 27.673 ( 0.253 0.144 0.809) 0.860 27.693 ( 0.360 -0.242 -1.100) 1.182 27.755 ( 0.409 1.257 0.023) 1.322 27.760 ( 0.739 0.772 -0.149) 1.079 32.048 ( -0.014 0.008 0.010) 0.019 32.048 ( 0.006 -0.007 -0.008) 0.013 35.558 ( -0.612 -2.001 6.410) 6.742 35.656 ( -3.247 -2.869 -5.960) 7.368 35.868 ( 0.148 -4.999 14.606) 15.438 36.077 ( -9.935 -0.607 -17.209) 19.880 41.498 ( -2.098 -1.396 2.514) 3.560 41.554 ( 0.252 -4.739 -1.145) 4.882 41.841 ( -0.421 0.965 8.382) 8.448 42.002 ( -7.863 0.758 -14.766) 16.746 44.520 ( 2.163 0.177 4.065) 4.608 44.585 ( -0.155 1.166 -5.204) 5.336 ======================= Grid point 85 (32/44) ======================= q-point: (-0.43 0.57 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.910 ( 0.000 0.378 5.071) 5.085 0.976 ( 0.000 -7.220 3.233) 7.911 1.019 ( 0.000 -2.684 4.163) 4.953 1.164 ( -0.000 3.327 -3.807) 5.056 1.205 ( -0.000 2.490 -3.261) 4.103 1.215 ( -0.000 -0.895 -4.266) 4.359 1.398 ( 0.000 -0.661 2.892) 2.967 1.571 ( -0.000 -1.770 -2.474) 3.042 1.613 ( -0.000 -2.559 -3.460) 4.303 1.721 ( -0.000 0.648 0.047) 0.650 1.788 ( -0.000 3.760 -0.816) 3.848 1.800 ( -0.000 1.599 -3.990) 4.298 2.005 ( 0.000 -2.662 4.743) 5.439 2.088 ( 0.000 -7.140 1.037) 7.215 2.164 ( 0.000 -2.754 1.042) 2.944 2.270 ( 0.000 -1.103 5.225) 5.340 2.607 ( -0.000 6.758 1.036) 6.837 2.668 ( 0.000 -11.560 -4.499) 12.404 2.728 ( 0.000 -6.872 -0.026) 6.872 2.753 ( -0.000 4.749 -6.713) 8.223 2.991 ( 0.000 -0.597 3.032) 3.090 3.024 ( 0.000 2.157 11.486) 11.687 3.121 ( 0.000 -4.457 1.978) 4.876 3.475 ( -0.000 4.119 -2.384) 4.759 3.560 ( -0.000 2.888 -1.876) 3.444 3.608 ( -0.000 5.044 1.345) 5.220 3.614 ( -0.000 3.844 2.511) 4.592 3.665 ( -0.000 1.677 -2.107) 2.693 3.836 ( -0.000 3.754 2.882) 4.733 4.135 ( -0.000 5.855 -6.577) 8.806 4.534 ( 0.000 -2.769 5.165) 5.861 4.624 ( 0.000 -6.250 5.824) 8.543 4.832 ( 0.000 -2.227 -0.278) 2.244 4.865 ( -0.000 -2.514 -2.582) 3.603 5.326 ( 0.000 -2.405 2.351) 3.363 5.797 ( -0.000 9.567 -2.363) 9.855 10.615 ( 0.000 -0.329 0.994) 1.047 10.748 ( 0.000 0.383 1.156) 1.218 10.762 ( -0.000 1.513 -1.297) 1.993 10.921 ( -0.000 2.679 -2.911) 3.956 13.455 ( 0.000 -1.287 0.739) 1.484 13.502 ( 0.000 -1.050 0.646) 1.233 13.513 ( -0.000 -0.573 -0.643) 0.861 13.587 ( -0.000 0.225 -1.027) 1.051 17.263 ( 0.000 -0.877 0.561) 1.041 17.305 ( 0.000 -0.683 -0.542) 0.872 17.578 ( -0.000 -0.066 -0.145) 0.160 17.585 ( -0.000 -0.047 -0.306) 0.310 20.383 ( 0.000 0.178 2.368) 2.374 20.385 ( 0.000 0.209 2.714) 2.722 20.511 ( -0.000 -0.175 -1.943) 1.951 20.531 ( -0.000 -0.009 -2.285) 2.285 21.239 ( 0.000 -0.332 7.318) 7.326 21.622 ( -0.000 0.797 -4.411) 4.482 22.207 ( -0.000 0.127 0.076) 0.148 22.211 ( -0.000 0.267 -0.018) 0.268 27.647 ( 0.000 0.027 0.854) 0.854 27.709 ( -0.000 0.220 -0.193) 0.293 27.727 ( -0.000 1.093 -0.872) 1.398 27.743 ( -0.000 1.417 -0.140) 1.424 32.048 ( 0.000 -0.050 0.014) 0.052 32.049 ( -0.000 0.017 -0.020) 0.027 35.550 ( 0.000 -3.546 5.230) 6.319 35.645 ( 0.000 -4.806 9.461) 10.612 35.863 ( -0.000 -5.517 -6.156) 8.266 36.508 ( -0.000 1.142 -14.543) 14.588 41.458 ( 0.000 -1.842 3.419) 3.884 41.561 ( 0.000 -2.260 6.760) 7.128 41.853 ( -0.000 -2.575 -7.292) 7.733 42.424 ( -0.000 2.373 -18.800) 18.949 44.416 ( 0.000 0.947 2.654) 2.818 44.670 ( -0.000 1.504 -5.117) 5.333 ======================= Grid point 87 (33/44) ======================= q-point: (-0.29 0.57 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.940 ( 0.403 -6.307 -1.409) 6.475 0.968 ( -4.316 0.047 2.544) 5.010 1.044 ( 0.164 -3.610 -0.111) 3.615 1.119 ( -0.617 0.885 -2.270) 2.514 1.192 ( 0.421 4.098 1.563) 4.406 1.212 ( 1.434 5.688 -1.133) 5.974 1.449 ( -0.325 -5.056 0.677) 5.112 1.479 ( -1.181 -3.962 -1.541) 4.412 1.539 ( -2.655 0.046 0.712) 2.749 1.659 ( -1.785 2.701 -6.315) 7.097 1.808 ( 3.876 2.241 -2.102) 4.947 1.821 ( 0.110 3.700 2.841) 4.666 1.983 ( -0.306 -6.886 -3.798) 7.870 2.028 ( -8.818 -3.261 3.737) 10.117 2.219 ( 8.308 -5.029 -0.180) 9.713 2.328 ( -0.912 -1.336 2.722) 3.166 2.503 ( 1.317 -15.319 -4.245) 15.951 2.610 ( -7.841 -6.748 1.497) 10.453 2.694 ( 0.555 9.051 0.357) 9.075 2.707 ( 1.157 5.736 -2.401) 6.324 3.021 ( 0.113 -3.444 1.740) 3.860 3.104 ( -4.066 -1.490 1.353) 4.537 3.274 ( 4.671 3.809 9.375) 11.145 3.447 ( 0.626 3.909 -4.723) 6.162 3.576 ( 4.794 1.437 -1.075) 5.119 3.649 ( 1.456 2.317 -0.324) 2.756 3.670 ( -0.057 5.980 2.119) 6.344 3.692 ( 0.657 2.607 0.715) 2.782 3.920 ( 1.271 2.405 4.286) 5.076 4.061 ( -0.663 7.822 -6.364) 10.106 4.596 ( -1.635 -5.039 4.864) 7.192 4.648 ( 0.808 -7.664 1.332) 7.821 4.769 ( -2.330 -2.393 -1.551) 3.683 4.850 ( -1.413 -0.083 -0.298) 1.447 5.401 ( 8.659 -3.951 4.422) 10.494 5.787 ( -5.448 12.896 -3.814) 14.510 10.647 ( 1.523 0.368 1.624) 2.257 10.730 ( -2.359 1.535 -1.042) 3.001 10.794 ( 3.264 0.271 0.714) 3.353 10.885 ( -1.059 2.241 -2.026) 3.201 13.463 ( 0.089 -0.653 0.741) 0.992 13.488 ( -1.022 -0.656 -0.544) 1.331 13.513 ( 0.957 -1.293 0.399) 1.657 13.560 ( -1.126 -0.312 -1.162) 1.648 17.265 ( -0.073 -1.205 0.513) 1.312 17.287 ( -0.584 -0.376 -0.772) 1.038 17.574 ( 0.048 -0.368 -0.180) 0.413 17.580 ( -0.238 0.036 -0.135) 0.276 20.429 ( -0.079 0.270 2.807) 2.821 20.438 ( -0.110 0.269 3.130) 3.144 20.472 ( 0.251 -0.075 -2.490) 2.503 20.486 ( 0.191 -0.173 -2.911) 2.922 21.374 ( 0.863 -0.555 7.855) 7.921 21.535 ( -0.754 1.790 -6.184) 6.482 22.210 ( 0.170 0.147 0.075) 0.237 22.214 ( -0.002 0.356 0.048) 0.359 27.664 ( 0.444 -0.054 0.811) 0.926 27.700 ( -0.942 0.464 -0.519) 1.171 27.733 ( 1.356 1.154 -0.019) 1.781 27.751 ( 0.184 1.331 -0.076) 1.345 32.048 ( 0.015 -0.026 0.016) 0.034 32.049 ( -0.021 0.010 -0.023) 0.033 35.602 ( -2.736 -4.863 5.741) 8.006 35.711 ( -1.613 -2.688 -7.168) 7.823 35.818 ( 3.279 -7.772 13.087) 15.570 36.211 ( -3.049 -1.874 -17.008) 17.381 41.503 ( 0.518 -3.793 3.144) 4.953 41.627 ( -5.907 -4.082 1.815) 7.406 41.775 ( 5.639 -1.340 2.073) 6.156 42.108 ( -2.316 1.411 -16.721) 16.940 44.486 ( 0.847 0.534 4.373) 4.487 44.591 ( -0.271 2.016 -4.930) 5.333 ======================= Grid point 94 (34/44) ======================= q-point: (-0.29 -0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.816 ( -0.000 -6.659 -6.769) 9.496 0.950 ( -0.000 -5.904 -6.238) 8.589 1.029 ( 0.000 -0.166 1.438) 1.448 1.081 ( -0.000 0.558 -1.016) 1.159 1.245 ( -0.000 1.903 0.209) 1.914 1.281 ( 0.000 4.230 4.249) 5.996 1.418 ( 0.000 -3.174 -1.128) 3.369 1.419 ( 0.000 -4.302 -1.749) 4.644 1.573 ( -0.000 0.743 -6.449) 6.491 1.614 ( 0.000 -1.463 4.887) 5.101 1.711 ( -0.000 -3.186 -6.381) 7.132 1.843 ( -0.000 -5.421 -5.087) 7.434 1.885 ( -0.000 2.550 0.540) 2.606 2.034 ( 0.000 -5.221 -3.828) 6.474 2.170 ( 0.000 -1.341 3.825) 4.053 2.354 ( 0.000 -13.265 -1.380) 13.337 2.379 ( 0.000 -0.872 2.925) 3.052 2.653 ( 0.000 -7.997 3.356) 8.672 2.693 ( -0.000 9.046 0.173) 9.048 2.789 ( -0.000 4.668 0.520) 4.696 3.061 ( 0.000 0.377 4.566) 4.582 3.138 ( -0.000 2.349 0.065) 2.350 3.304 ( -0.000 6.111 -6.873) 9.197 3.470 ( 0.000 0.225 5.386) 5.391 3.538 ( -0.000 2.953 -1.247) 3.206 3.673 ( -0.000 3.272 2.665) 4.220 3.718 ( -0.000 1.692 0.422) 1.744 3.746 ( -0.000 5.615 1.603) 5.839 3.993 ( -0.000 7.822 -7.352) 10.734 4.005 ( 0.000 0.967 5.365) 5.452 4.619 ( 0.000 -8.110 1.805) 8.309 4.620 ( 0.000 -4.565 -2.386) 5.151 4.707 ( -0.000 -0.007 -0.458) 0.458 4.921 ( 0.000 -1.975 3.126) 3.698 5.376 ( 0.000 -7.193 3.253) 7.894 5.817 ( -0.000 16.566 -6.800) 17.908 10.677 ( 0.000 0.661 2.324) 2.417 10.750 ( 0.000 -1.269 -0.814) 1.508 10.766 ( -0.000 3.342 -0.242) 3.351 10.884 ( -0.000 1.366 -0.337) 1.407 13.466 ( 0.000 -0.699 0.019) 0.700 13.488 ( 0.000 -0.246 0.098) 0.265 13.501 ( 0.000 -1.710 0.221) 1.724 13.542 ( -0.000 -0.544 -1.213) 1.330 17.264 ( 0.000 -1.553 0.331) 1.588 17.272 ( -0.000 -0.390 -1.059) 1.128 17.568 ( 0.000 -0.498 -0.102) 0.508 17.579 ( -0.000 0.029 -0.084) 0.089 20.423 ( -0.000 -0.144 -2.625) 2.629 20.431 ( -0.000 -0.204 -3.004) 3.011 20.484 ( 0.000 0.543 2.767) 2.820 20.495 ( 0.000 0.312 2.998) 3.014 21.438 ( -0.000 3.554 -7.404) 8.213 21.493 ( 0.000 -0.785 6.706) 6.752 22.212 ( -0.000 0.214 0.117) 0.244 22.218 ( -0.000 0.468 0.101) 0.479 27.669 ( -0.000 0.423 0.050) 0.426 27.710 ( 0.000 -0.055 0.286) 0.292 27.735 ( -0.000 1.636 0.432) 1.692 27.758 ( -0.000 1.028 0.071) 1.030 32.048 ( 0.000 -0.019 0.011) 0.022 32.049 ( -0.000 0.002 -0.017) 0.017 35.572 ( -0.000 -1.829 -6.731) 6.975 35.692 ( 0.000 -5.523 4.957) 7.422 35.894 ( -0.000 -6.375 -9.497) 11.438 36.017 ( 0.000 -9.816 10.494) 14.369 41.495 ( 0.000 -3.052 -1.106) 3.246 41.663 ( -0.000 -0.373 -1.275) 1.329 41.743 ( 0.000 -5.921 -0.818) 5.977 41.969 ( 0.000 -6.495 4.600) 7.959 44.530 ( -0.000 2.584 -3.941) 4.713 44.573 ( 0.000 0.923 5.475) 5.553 ======================= Grid point 121 (35/44) ======================= q-point: ( 0.29 -0.71 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.040 ( 0.000 -0.000 1.908) 1.908 1.040 ( 0.000 -0.000 1.908) 1.908 1.165 ( -0.000 0.000 -1.210) 1.210 1.264 ( -0.000 0.000 -5.041) 5.041 1.268 ( 0.000 -0.000 2.717) 2.717 1.268 ( 0.000 -0.000 2.717) 2.717 1.470 ( -0.000 0.000 -0.215) 0.215 1.666 ( -0.000 0.000 -5.126) 5.126 1.666 ( -0.000 0.000 -5.126) 5.126 1.776 ( 0.000 -0.000 6.216) 6.216 1.776 ( 0.000 -0.000 6.216) 6.216 1.911 ( 0.000 -0.000 1.975) 1.975 1.923 ( -0.000 0.000 -0.939) 0.939 1.923 ( -0.000 0.000 -0.939) 0.939 2.180 ( 0.000 -0.000 2.733) 2.733 2.180 ( 0.000 -0.000 2.733) 2.733 2.278 ( 0.000 -0.000 14.258) 14.258 2.512 ( 0.000 -0.000 1.597) 1.597 2.831 ( -0.000 0.000 -1.718) 1.718 2.861 ( -0.000 0.000 -11.273) 11.273 2.861 ( -0.000 0.000 -11.273) 11.273 3.136 ( 0.000 -0.000 5.876) 5.876 3.136 ( 0.000 -0.000 5.876) 5.876 3.252 ( -0.000 0.000 -5.408) 5.408 3.559 ( -0.000 0.000 -3.774) 3.774 3.559 ( -0.000 0.000 -3.774) 3.774 3.704 ( -0.000 0.000 -2.479) 2.479 3.704 ( -0.000 0.000 -2.479) 2.479 3.760 ( -0.000 0.000 -1.560) 1.560 4.383 ( -0.000 0.000 0.042) 0.042 4.383 ( 0.000 -0.000 0.042) 0.042 4.491 ( -0.000 0.000 -1.379) 1.379 4.857 ( 0.000 -0.000 3.964) 3.964 4.857 ( 0.000 -0.000 3.964) 3.964 5.265 ( 0.000 -0.000 1.363) 1.363 6.010 ( -0.000 0.000 -7.368) 7.368 10.666 ( -0.000 0.000 -0.638) 0.638 10.666 ( -0.000 0.000 -0.638) 0.638 10.880 ( -0.000 0.000 -0.395) 0.395 10.880 ( 0.000 0.000 -0.395) 0.395 13.485 ( 0.000 -0.000 0.576) 0.576 13.485 ( 0.000 -0.000 0.576) 0.576 13.546 ( 0.000 -0.000 0.503) 0.503 13.546 ( 0.000 -0.000 0.503) 0.503 17.241 ( 0.000 -0.000 0.443) 0.443 17.344 ( 0.000 -0.000 0.745) 0.745 17.560 ( 0.000 -0.000 0.109) 0.109 17.600 ( 0.000 -0.000 0.278) 0.278 20.352 ( -0.000 0.000 -1.664) 1.664 20.352 ( -0.000 0.000 -1.664) 1.664 20.542 ( 0.000 -0.000 1.305) 1.305 20.542 ( 0.000 -0.000 1.305) 1.305 21.125 ( -0.000 0.000 -3.976) 3.976 21.703 ( 0.000 -0.000 1.097) 1.097 22.203 ( -0.000 0.000 -0.190) 0.190 22.216 ( -0.000 0.000 -0.227) 0.227 27.666 ( -0.000 0.000 -0.421) 0.421 27.666 ( 0.000 0.000 -0.421) 0.421 27.749 ( -0.000 0.000 -0.481) 0.481 27.749 ( -0.000 0.000 -0.481) 0.481 32.049 ( 0.000 -0.000 0.040) 0.040 32.049 ( -0.000 0.000 -0.000) 0.000 35.432 ( 0.000 -0.000 0.400) 0.400 35.432 ( 0.000 -0.000 0.400) 0.400 36.325 ( 0.000 -0.000 7.532) 7.532 36.325 ( 0.000 -0.000 7.532) 7.532 41.402 ( -0.000 0.000 -0.607) 0.607 41.402 ( 0.000 0.000 -0.607) 0.607 42.367 ( 0.000 -0.000 8.758) 8.758 42.367 ( 0.000 -0.000 8.758) 8.758 44.324 ( -0.000 0.000 -2.572) 2.572 44.769 ( 0.000 -0.000 1.807) 1.807 ======================= Grid point 124 (36/44) ======================= q-point: (-0.57 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.956 ( -6.622 -3.823 -2.622) 8.084 1.084 ( 0.926 0.535 -0.480) 1.172 1.132 ( -4.766 -2.752 0.870) 5.571 1.136 ( -3.540 -2.044 -4.288) 5.924 1.294 ( 1.204 0.695 2.159) 2.568 1.348 ( 3.368 1.945 -0.659) 3.945 1.409 ( -5.082 -2.934 0.283) 5.875 1.572 ( -3.335 -1.926 -0.678) 3.910 1.694 ( 6.050 3.493 -2.820) 7.534 1.762 ( -7.335 -4.235 2.358) 8.792 1.854 ( -0.710 -0.410 -0.795) 1.142 1.894 ( -3.862 -2.230 0.543) 4.493 1.951 ( -0.648 -0.374 5.796) 5.844 1.957 ( 3.484 2.011 -2.249) 4.609 2.196 ( -3.691 -2.131 3.566) 5.557 2.212 ( -1.004 -0.580 2.998) 3.214 2.541 ( 4.760 2.748 9.374) 10.867 2.547 ( 1.781 1.028 0.525) 2.122 2.681 ( -4.313 -2.490 -4.580) 6.766 2.714 ( -0.233 -0.135 -1.203) 1.233 2.838 ( 1.600 0.923 -1.161) 2.182 3.081 ( -6.318 -3.648 0.360) 7.304 3.249 ( 3.650 2.107 -2.266) 4.785 3.344 ( 9.305 5.372 6.189) 12.399 3.502 ( 0.947 0.547 -2.893) 3.093 3.529 ( 4.834 2.791 -3.488) 6.583 3.646 ( -0.944 -0.545 -2.350) 2.590 3.677 ( 1.055 0.609 -1.812) 2.183 3.733 ( 1.151 0.665 -2.407) 2.750 4.352 ( -5.365 -3.097 -3.623) 7.176 4.399 ( -0.069 -0.040 2.381) 2.382 4.484 ( 5.367 3.099 0.880) 6.260 4.893 ( -3.274 -1.890 3.140) 4.915 4.932 ( 0.481 0.277 3.301) 3.347 5.286 ( -0.810 -0.468 1.544) 1.805 5.860 ( -2.214 -1.278 -7.769) 8.179 10.657 ( 0.896 0.517 -0.469) 1.136 10.670 ( 0.709 0.409 0.092) 0.824 10.844 ( -1.001 -0.578 -1.442) 1.848 10.890 ( 1.337 0.772 -1.060) 1.873 13.490 ( -0.596 -0.344 0.502) 0.852 13.495 ( -0.100 -0.058 0.730) 0.739 13.541 ( -0.652 -0.376 0.135) 0.764 13.560 ( -0.107 -0.062 0.213) 0.246 17.250 ( -0.155 -0.090 0.636) 0.661 17.344 ( -0.985 -0.568 0.099) 1.141 17.565 ( 0.347 0.200 0.223) 0.458 17.600 ( -0.284 -0.164 -0.065) 0.335 20.335 ( -0.059 -0.034 -0.163) 0.177 20.337 ( 0.048 0.028 -0.136) 0.147 20.551 ( -0.080 -0.046 0.132) 0.161 20.561 ( 0.448 0.259 0.187) 0.550 21.092 ( -0.026 -0.015 0.306) 0.307 21.706 ( -0.330 -0.191 -0.560) 0.678 22.202 ( 0.183 0.106 -0.049) 0.217 22.212 ( 0.066 0.038 -0.201) 0.215 27.642 ( -0.973 -0.562 -0.126) 1.131 27.686 ( 1.992 1.150 -0.174) 2.307 27.739 ( 0.055 0.032 -0.657) 0.660 27.741 ( 0.328 0.189 -0.704) 0.799 32.049 ( -0.006 -0.004 -0.010) 0.013 32.049 ( -0.032 -0.019 0.017) 0.041 35.456 ( -0.752 -0.434 2.225) 2.389 35.465 ( -0.182 -0.105 3.743) 3.749 36.239 ( -11.457 -6.615 1.522) 13.317 36.559 ( 9.976 5.759 1.146) 11.576 41.390 ( -0.720 -0.416 0.654) 1.058 41.424 ( 1.869 1.079 1.152) 2.446 42.242 ( -14.641 -8.453 -0.008) 16.906 42.646 ( 13.911 8.031 0.106) 16.063 44.313 ( 1.570 0.906 -0.075) 1.814 44.777 ( 0.228 0.132 -1.157) 1.186 ======================= Grid point 125 (37/44) ======================= q-point: (-0.43 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.820 ( -7.554 -4.361 0.043) 8.723 1.004 ( -8.250 -4.763 1.058) 9.585 1.088 ( -4.834 -2.791 1.936) 5.908 1.101 ( 3.050 1.761 -2.780) 4.487 1.314 ( -1.339 -0.773 -1.662) 2.270 1.322 ( 1.570 0.906 -2.229) 2.873 1.412 ( 1.900 1.097 0.238) 2.206 1.537 ( -4.115 -2.376 2.096) 5.193 1.655 ( -5.070 -2.927 -2.718) 6.455 1.688 ( -5.811 -3.355 0.297) 6.716 1.820 ( 2.800 1.617 -2.453) 4.059 1.844 ( -9.465 -5.465 4.693) 11.895 1.895 ( 0.072 0.042 -6.612) 6.613 2.022 ( -4.908 -2.833 6.148) 8.361 2.219 ( -1.184 -0.683 2.394) 2.757 2.288 ( 3.688 2.129 3.260) 5.363 2.570 ( 3.218 1.858 -2.300) 4.370 2.587 ( -8.244 -4.760 3.324) 10.083 2.701 ( 2.577 1.488 3.232) 4.394 2.773 ( -0.952 -0.550 5.698) 5.803 2.876 ( 1.636 0.944 4.864) 5.218 3.034 ( 0.508 0.293 -0.869) 1.048 3.226 ( 0.161 0.093 -3.232) 3.237 3.485 ( 3.047 1.759 -0.287) 3.530 3.493 ( 2.331 1.346 -1.232) 2.960 3.618 ( 2.195 1.267 -0.900) 2.690 3.637 ( 13.719 7.921 -1.163) 15.884 3.674 ( 1.773 1.024 -0.887) 2.231 3.724 ( 2.515 1.452 -0.963) 3.060 4.180 ( -3.770 -2.177 -6.783) 8.060 4.460 ( 0.108 0.062 4.547) 4.549 4.620 ( 5.543 3.200 4.028) 7.563 4.863 ( -5.047 -2.914 0.187) 5.831 4.985 ( 0.752 0.434 1.680) 1.892 5.308 ( -0.844 -0.487 3.850) 3.972 5.694 ( -3.977 -2.296 -6.296) 7.793 10.673 ( 2.115 1.221 -0.271) 2.457 10.692 ( 0.985 0.569 1.131) 1.604 10.800 ( -0.240 -0.138 -2.707) 2.721 10.884 ( 1.000 0.577 -1.452) 1.855 13.485 ( -0.985 -0.569 0.320) 1.182 13.508 ( -0.112 -0.065 0.927) 0.936 13.529 ( -0.789 -0.455 -0.431) 1.007 13.552 ( -1.191 -0.688 -0.029) 1.376 17.258 ( -0.528 -0.305 0.767) 0.980 17.323 ( -1.621 -0.936 -0.328) 1.900 17.574 ( 0.283 0.163 0.165) 0.366 17.591 ( -0.470 -0.271 -0.373) 0.659 20.346 ( 0.010 0.006 1.443) 1.443 20.348 ( 0.042 0.024 1.307) 1.308 20.544 ( 0.186 0.107 -1.064) 1.086 20.559 ( 0.447 0.258 -1.076) 1.194 21.138 ( 0.209 0.121 4.884) 4.890 21.673 ( -0.501 -0.289 -2.580) 2.644 22.206 ( 0.376 0.217 0.025) 0.435 22.211 ( 0.181 0.105 -0.161) 0.264 27.639 ( 0.025 0.015 0.476) 0.476 27.710 ( 1.687 0.974 -0.338) 1.977 27.732 ( 0.540 0.312 -0.470) 0.781 27.734 ( 0.693 0.400 -0.948) 1.241 32.049 ( -0.026 -0.015 -0.011) 0.032 32.049 ( -0.032 -0.018 -0.004) 0.037 35.480 ( -3.041 -1.755 3.701) 5.101 35.557 ( -0.733 -0.423 7.746) 7.792 36.073 ( -9.985 -5.765 -2.903) 11.889 36.612 ( 5.454 3.149 -8.347) 10.457 41.409 ( -0.646 -0.373 2.660) 2.763 41.498 ( 2.396 1.383 3.993) 4.857 42.000 ( -12.272 -7.085 -4.925) 15.002 42.695 ( 9.336 5.390 -14.932) 18.417 44.358 ( 2.421 1.398 1.786) 3.317 44.736 ( 0.539 0.311 -4.167) 4.213 ======================= Grid point 126 (38/44) ======================= q-point: (-0.29 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.777 ( -6.338 -3.659 6.124) 9.543 0.940 ( -7.550 -4.359 4.658) 9.884 1.058 ( -2.496 -1.441 0.379) 2.907 1.084 ( 0.545 0.315 -1.703) 1.815 1.275 ( 0.512 0.296 -3.791) 3.837 1.292 ( 2.998 1.731 -2.726) 4.407 1.447 ( 1.283 0.741 0.611) 1.603 1.483 ( -7.934 -4.581 1.370) 9.264 1.527 ( -7.151 -4.129 0.658) 8.284 1.658 ( -1.436 -0.829 2.606) 3.088 1.740 ( -6.828 -3.942 -2.569) 8.292 1.833 ( -4.162 -2.403 2.875) 5.600 1.847 ( 3.704 2.139 -0.439) 4.300 2.036 ( -5.770 -3.331 4.611) 8.102 2.222 ( -0.557 -0.322 -0.900) 1.106 2.380 ( 2.692 1.554 1.011) 3.269 2.487 ( -10.965 -6.331 1.955) 12.811 2.613 ( 5.989 3.458 -1.500) 7.077 2.743 ( 2.203 1.272 -0.448) 2.582 2.793 ( -5.042 -2.911 -0.088) 5.823 3.067 ( 4.527 2.614 10.769) 11.970 3.069 ( 4.765 2.751 0.063) 5.502 3.154 ( -1.909 -1.102 -3.092) 3.798 3.503 ( 1.463 0.845 -0.361) 1.728 3.507 ( 2.804 1.619 -1.862) 3.735 3.681 ( 5.976 3.450 -0.104) 6.902 3.687 ( 1.953 1.128 -0.945) 2.445 3.716 ( 5.150 2.973 -4.951) 7.738 3.800 ( 5.109 2.950 4.309) 7.306 4.066 ( 2.488 1.436 -5.449) 6.160 4.552 ( -0.526 -0.304 6.169) 6.199 4.704 ( -1.428 -0.824 0.733) 1.804 4.774 ( -4.350 -2.511 -2.176) 5.474 4.984 ( -1.069 -0.617 -1.655) 2.065 5.480 ( 9.280 5.358 9.846) 14.552 5.532 ( -5.726 -3.306 -4.671) 8.095 10.700 ( 2.004 1.157 -0.718) 2.423 10.730 ( 0.444 0.256 1.743) 1.817 10.750 ( 0.677 0.391 -2.630) 2.744 10.874 ( 1.154 0.666 -1.156) 1.764 13.476 ( -1.042 -0.601 0.257) 1.230 13.505 ( -0.875 -0.505 -0.741) 1.253 13.522 ( -0.584 -0.337 0.736) 0.998 13.531 ( -1.248 -0.721 0.210) 1.456 17.263 ( -0.695 -0.401 0.899) 1.205 17.292 ( -1.689 -0.975 -0.430) 1.997 17.577 ( -0.570 -0.329 -0.278) 0.714 17.578 ( 0.054 0.031 0.054) 0.083 20.380 ( -0.031 -0.018 2.289) 2.289 20.383 ( 0.044 0.025 2.601) 2.602 20.521 ( 0.398 0.230 -2.105) 2.155 20.536 ( 0.381 0.220 -2.216) 2.259 21.265 ( 1.670 0.964 7.975) 8.205 21.602 ( -0.624 -0.360 -4.771) 4.825 22.211 ( 0.219 0.126 -0.126) 0.282 22.213 ( 0.460 0.265 -0.012) 0.531 27.655 ( 0.562 0.324 0.707) 0.959 27.714 ( 0.438 0.253 -0.530) 0.732 27.729 ( 1.145 0.661 -1.004) 1.660 27.743 ( 1.379 0.796 -0.131) 1.598 32.048 ( -0.026 -0.015 -0.014) 0.034 32.048 ( -0.015 -0.009 0.003) 0.018 35.506 ( -3.759 -2.170 5.271) 6.828 35.710 ( -1.843 -1.064 11.974) 12.162 35.875 ( -7.816 -4.513 -5.191) 10.412 36.407 ( -2.994 -1.729 -17.049) 17.396 41.460 ( -0.949 -0.548 4.262) 4.401 41.627 ( 1.591 0.918 7.525) 7.746 41.767 ( -7.360 -4.249 -5.189) 9.958 42.382 ( -3.149 -1.818 -24.200) 24.472 44.436 ( 2.552 1.473 3.035) 4.230 44.657 ( 0.662 0.382 -5.474) 5.527 ======================= Grid point 131 (39/44) ======================= q-point: ( 0.43 -0.57 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.926 ( 0.000 -5.058 -1.410) 5.251 1.032 ( -0.000 1.170 -1.415) 1.836 1.103 ( 0.000 -5.109 0.279) 5.116 1.175 ( 0.000 -1.447 0.686) 1.602 1.286 ( -0.000 0.522 -3.031) 3.076 1.306 ( -0.000 1.518 -2.970) 3.335 1.407 ( 0.000 -6.682 1.535) 6.856 1.605 ( 0.000 -1.628 0.090) 1.630 1.645 ( -0.000 5.090 -0.480) 5.113 1.790 ( 0.000 -3.662 -1.311) 3.889 1.799 ( -0.000 -2.290 -2.716) 3.553 1.855 ( -0.000 1.288 -4.976) 5.140 1.993 ( 0.000 -4.067 5.503) 6.843 2.088 ( 0.000 3.033 6.562) 7.229 2.230 ( 0.000 -5.583 2.114) 5.970 2.247 ( 0.000 -2.738 2.088) 3.443 2.520 ( -0.000 3.211 -3.180) 4.519 2.660 ( -0.000 4.808 2.460) 5.401 2.725 ( 0.000 -3.292 7.107) 7.832 2.746 ( 0.000 -0.204 6.303) 6.306 2.887 ( -0.000 4.030 3.464) 5.314 3.040 ( 0.000 -3.781 -3.031) 4.846 3.244 ( 0.000 -5.978 3.058) 6.715 3.407 ( -0.000 7.891 0.653) 7.918 3.451 ( -0.000 1.783 -1.157) 2.126 3.472 ( -0.000 4.044 -2.228) 4.618 3.597 ( -0.000 -1.174 -2.832) 3.065 3.655 ( -0.000 3.415 -1.871) 3.894 3.696 ( -0.000 2.389 -1.332) 2.735 4.240 ( -0.000 -2.209 -9.459) 9.714 4.478 ( 0.000 0.222 4.550) 4.556 4.519 ( 0.000 2.683 6.037) 6.606 4.944 ( 0.000 -2.260 0.836) 2.410 4.955 ( 0.000 -3.152 1.152) 3.356 5.323 ( 0.000 -0.864 2.359) 2.512 5.739 ( -0.000 1.500 -7.184) 7.338 10.640 ( 0.000 -1.780 0.252) 1.798 10.686 ( -0.000 2.534 0.673) 2.622 10.804 ( -0.000 -2.201 -2.174) 3.094 10.874 ( -0.000 3.874 -2.193) 4.451 13.496 ( 0.000 -1.735 0.567) 1.825 13.507 ( 0.000 -0.368 0.801) 0.882 13.536 ( 0.000 -1.190 -0.123) 1.196 13.571 ( -0.000 1.618 -0.220) 1.633 17.263 ( 0.000 -0.238 0.846) 0.879 17.341 ( 0.000 -1.003 -0.433) 1.093 17.570 ( -0.000 0.391 0.256) 0.468 17.596 ( -0.000 -0.257 -0.371) 0.451 20.346 ( 0.000 -0.009 1.401) 1.401 20.348 ( 0.000 0.083 1.308) 1.311 20.543 ( -0.000 -0.348 -0.995) 1.054 20.553 ( -0.000 0.520 -1.064) 1.184 21.136 ( 0.000 -0.037 4.609) 4.609 21.679 ( -0.000 -0.105 -2.660) 2.662 22.202 ( -0.000 0.138 0.039) 0.144 22.209 ( -0.000 0.096 -0.175) 0.200 27.644 ( 0.000 -0.910 0.272) 0.950 27.682 ( -0.000 1.915 0.017) 1.915 27.726 ( -0.000 0.310 -0.941) 0.991 27.727 ( -0.000 0.393 -0.813) 0.903 32.049 ( -0.000 0.010 -0.017) 0.019 32.049 ( 0.000 -0.062 0.001) 0.062 35.525 ( 0.000 -1.991 5.398) 5.753 35.555 ( 0.000 -0.140 6.940) 6.941 36.210 ( 0.000 -13.897 -3.767) 14.398 36.525 ( -0.000 11.580 -6.037) 13.060 41.424 ( 0.000 -0.946 3.121) 3.262 41.461 ( 0.000 1.559 3.918) 4.216 42.193 ( 0.000 -13.808 -6.941) 15.454 42.533 ( -0.000 11.791 -10.796) 15.987 44.331 ( 0.000 1.904 1.891) 2.684 44.729 ( -0.000 0.449 -4.154) 4.178 ======================= Grid point 133 (40/44) ======================= q-point: (-0.43 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.895 ( -4.035 -1.858 3.468) 5.636 1.049 ( 1.899 1.349 0.361) 2.358 1.077 ( -4.730 -4.763 3.030) 7.365 1.135 ( -3.606 -1.904 -1.154) 4.238 1.232 ( 3.638 -1.274 -4.676) 6.060 1.246 ( 0.931 -1.389 -4.148) 4.472 1.421 ( 0.550 -1.414 2.705) 3.102 1.594 ( -1.866 -2.236 1.263) 3.174 1.645 ( -2.509 -2.073 -1.222) 3.477 1.701 ( -3.637 -1.165 -3.152) 4.952 1.767 ( 2.193 1.002 -1.552) 2.868 1.779 ( 0.822 1.278 -4.727) 4.965 2.017 ( -8.279 -4.099 5.778) 10.896 2.152 ( -4.283 -5.126 3.676) 7.624 2.259 ( -0.657 0.702 2.170) 2.374 2.284 ( 5.111 -2.087 1.959) 5.858 2.509 ( 2.353 4.528 -1.995) 5.479 2.661 ( 2.544 3.525 -5.314) 6.866 2.756 ( -10.660 -4.035 4.911) 12.411 2.869 ( -0.840 -7.072 3.471) 7.922 2.995 ( 1.471 0.987 7.297) 7.509 3.021 ( 0.613 -0.819 5.003) 5.106 3.216 ( -2.932 -4.767 0.287) 5.604 3.427 ( 4.982 2.543 -3.861) 6.797 3.484 ( 1.231 4.987 -0.026) 5.137 3.550 ( 5.591 5.293 1.176) 7.789 3.568 ( 4.066 2.434 -1.803) 5.071 3.641 ( 2.286 1.883 -2.236) 3.711 3.736 ( 0.923 6.145 2.080) 6.553 4.060 ( -1.004 1.591 -9.095) 9.288 4.566 ( -0.873 -1.123 6.748) 6.896 4.672 ( 2.605 1.169 6.564) 7.158 4.871 ( -4.491 -3.831 -2.702) 6.492 4.956 ( 3.227 -3.513 -1.889) 5.130 5.371 ( 1.798 -0.763 4.104) 4.545 5.635 ( -3.020 4.636 -5.518) 7.814 10.649 ( 1.795 -1.682 0.853) 2.604 10.719 ( -0.206 1.527 0.871) 1.770 10.757 ( 0.198 0.386 -1.817) 1.869 10.855 ( 0.383 3.356 -2.704) 4.327 13.491 ( -0.364 -2.084 0.549) 2.186 13.517 ( -0.348 -1.086 0.196) 1.157 13.526 ( 0.043 -0.477 0.275) 0.552 13.565 ( -1.212 1.071 -0.585) 1.720 17.275 ( -0.334 -0.557 0.906) 1.115 17.320 ( -0.784 -1.087 -0.687) 1.506 17.576 ( 0.070 0.213 0.132) 0.260 17.586 ( -0.265 -0.234 -0.371) 0.513 20.381 ( 0.006 0.046 2.358) 2.358 20.382 ( 0.016 0.136 2.588) 2.591 20.515 ( 0.104 -0.176 -2.006) 2.016 20.529 ( 0.236 0.320 -2.187) 2.222 21.244 ( 0.407 0.035 7.440) 7.451 21.612 ( -0.297 0.086 -4.854) 4.864 22.205 ( 0.209 0.178 0.049) 0.278 22.208 ( 0.097 0.175 -0.103) 0.225 27.650 ( 0.022 -0.178 0.838) 0.857 27.698 ( 0.650 0.926 -0.256) 1.160 27.715 ( 0.729 1.023 -0.898) 1.544 27.719 ( 0.315 0.788 -0.607) 1.044 32.049 ( -0.021 -0.035 -0.005) 0.041 32.049 ( -0.007 -0.017 -0.012) 0.022 35.595 ( -3.766 -3.482 6.820) 8.533 35.712 ( 1.318 -1.301 10.930) 11.086 36.012 ( -4.102 -10.494 -6.753) 13.136 36.425 ( 0.328 6.143 -12.949) 14.336 41.485 ( -1.177 -1.554 5.495) 5.830 41.582 ( 1.854 0.666 7.951) 8.191 41.933 ( -6.344 -7.828 -9.012) 13.518 42.357 ( 3.278 5.395 -18.773) 19.806 44.394 ( 1.147 1.682 3.275) 3.856 44.648 ( 0.232 0.841 -5.590) 5.658 ======================= Grid point 134 (41/44) ======================= q-point: (-0.29 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.931 ( -4.437 -1.591 6.000) 7.630 1.030 ( -1.538 -4.471 -1.510) 4.964 1.068 ( -4.027 0.280 2.118) 4.558 1.097 ( -2.429 0.389 1.974) 3.154 1.186 ( 2.515 -2.108 -3.094) 4.510 1.193 ( 4.547 0.907 -4.595) 6.528 1.490 ( -1.180 1.310 3.656) 4.059 1.544 ( -5.835 -5.523 0.560) 8.054 1.564 ( -2.197 -5.874 1.270) 6.399 1.601 ( 0.864 1.472 -6.715) 6.928 1.756 ( -0.746 2.780 1.255) 3.140 1.802 ( 4.048 2.971 -1.231) 5.170 1.999 ( -8.814 -4.236 5.873) 11.407 2.111 ( -1.394 -8.102 0.088) 8.222 2.261 ( -6.106 3.788 0.977) 7.251 2.350 ( 4.207 -1.444 -0.440) 4.470 2.558 ( 2.590 5.342 1.101) 6.038 2.622 ( -3.361 -3.388 -0.084) 4.773 2.666 ( -2.700 0.672 -1.960) 3.403 2.768 ( -3.180 -11.967 -2.507) 12.633 3.080 ( -2.165 -1.315 1.986) 3.219 3.123 ( 0.512 -4.694 0.649) 4.766 3.239 ( 0.349 5.292 7.443) 9.139 3.403 ( 5.346 0.782 -5.989) 8.065 3.535 ( -0.755 6.367 1.092) 6.504 3.612 ( 6.176 2.437 -0.955) 6.707 3.627 ( 2.339 4.970 -1.691) 5.747 3.659 ( 4.156 1.270 -0.825) 4.423 3.866 ( 4.261 5.360 5.609) 8.851 3.959 ( 2.426 4.105 -5.754) 7.473 4.664 ( -0.774 -3.580 6.176) 7.180 4.738 ( -3.499 -3.533 -4.378) 6.625 4.760 ( -4.476 -0.133 3.998) 6.003 4.903 ( 2.633 -4.314 -4.821) 6.985 5.528 ( -6.634 6.196 -5.033) 10.380 5.537 ( 10.779 1.663 6.840) 12.874 10.679 ( 0.478 0.288 -0.220) 0.600 10.692 ( 1.248 -1.410 -0.713) 2.013 10.788 ( -0.650 3.638 1.550) 4.008 10.839 ( 2.301 1.454 -1.661) 3.188 13.484 ( -0.828 -1.273 0.422) 1.576 13.494 ( -0.586 -1.354 -0.537) 1.570 13.540 ( -0.929 0.053 0.147) 0.942 13.543 ( -0.450 -0.341 0.206) 0.601 17.281 ( -0.474 -0.794 0.864) 1.266 17.292 ( -1.122 -0.904 -0.678) 1.593 17.577 ( -0.346 -0.161 -0.074) 0.389 17.578 ( 0.020 -0.063 0.025) 0.071 20.425 ( -0.110 0.051 2.755) 2.757 20.433 ( -0.024 0.160 3.081) 3.085 20.476 ( 0.269 0.024 -2.663) 2.676 20.489 ( 0.322 0.152 -2.937) 2.959 21.391 ( 1.379 0.228 7.942) 8.064 21.508 ( -0.634 0.344 -6.778) 6.817 22.209 ( 0.116 0.223 -0.055) 0.257 22.210 ( 0.328 0.198 0.000) 0.383 27.667 ( -0.111 0.325 0.843) 0.911 27.691 ( 1.022 -0.397 -0.899) 1.418 27.721 ( 0.136 1.952 -0.260) 1.974 27.731 ( 1.566 0.966 -0.073) 1.842 32.048 ( -0.031 -0.011 -0.001) 0.033 32.048 ( 0.001 -0.022 -0.002) 0.022 35.644 ( -4.940 -4.090 7.232) 9.666 35.790 ( -3.922 -7.213 -7.213) 10.929 35.939 ( 1.112 -2.459 14.733) 14.978 36.162 ( -4.809 0.907 -16.236) 16.957 41.560 ( -2.710 -2.502 5.879) 6.940 41.670 ( -1.899 -6.694 -3.844) 7.949 41.812 ( -0.251 2.651 9.606) 9.969 42.047 ( -1.704 0.900 -17.601) 17.706 44.484 ( 1.814 1.168 4.341) 4.848 44.561 ( 0.365 1.145 -5.351) 5.485 ======================= Grid point 140 (42/44) ======================= q-point: (-0.43 0.57 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.977 ( 0.000 -1.089 4.060) 4.204 1.080 ( -0.000 -3.610 -5.755) 6.794 1.086 ( -0.000 2.559 1.338) 2.888 1.119 ( 0.000 -0.891 -0.445) 0.996 1.156 ( 0.000 -1.188 3.457) 3.655 1.163 ( 0.000 -4.269 -2.985) 5.209 1.480 ( 0.000 -0.411 5.298) 5.314 1.559 ( -0.000 -2.663 -3.815) 4.653 1.621 ( 0.000 -5.495 -1.217) 5.628 1.652 ( -0.000 -0.821 -3.787) 3.875 1.744 ( -0.000 2.156 -0.527) 2.220 1.755 ( -0.000 3.129 0.395) 3.154 2.112 ( 0.000 -6.595 0.454) 6.610 2.174 ( 0.000 -4.133 1.250) 4.318 2.225 ( 0.000 -3.774 0.757) 3.850 2.334 ( 0.000 1.582 2.146) 2.666 2.533 ( -0.000 7.531 1.811) 7.746 2.564 ( -0.000 4.890 -5.505) 7.363 2.792 ( 0.000 -15.354 -2.721) 15.594 2.845 ( 0.000 -9.111 2.147) 9.361 3.085 ( 0.000 -3.216 4.277) 5.351 3.172 ( 0.000 3.094 7.839) 8.427 3.190 ( 0.000 -4.548 -1.197) 4.703 3.359 ( -0.000 6.375 -2.915) 7.010 3.493 ( -0.000 3.088 -0.991) 3.243 3.552 ( -0.000 6.501 0.517) 6.521 3.591 ( -0.000 2.914 -0.653) 2.986 3.614 ( -0.000 4.750 1.263) 4.915 3.825 ( -0.000 6.585 4.201) 7.811 3.933 ( -0.000 5.802 -8.087) 9.953 4.671 ( 0.000 -3.365 6.416) 7.245 4.790 ( 0.000 -3.757 5.015) 6.267 4.818 ( -0.000 -2.276 -6.187) 6.593 4.852 ( 0.000 -1.108 -0.447) 1.195 5.415 ( 0.000 -2.181 4.243) 4.770 5.604 ( -0.000 9.092 -5.459) 10.605 10.651 ( 0.000 -1.684 1.692) 2.387 10.720 ( -0.000 0.969 -1.609) 1.879 10.760 ( 0.000 1.238 1.325) 1.814 10.827 ( -0.000 4.172 -2.475) 4.851 13.490 ( 0.000 -2.108 0.659) 2.208 13.513 ( 0.000 -0.980 -0.457) 1.081 13.528 ( 0.000 -1.007 0.769) 1.267 13.563 ( -0.000 0.612 -0.998) 1.170 17.287 ( 0.000 -1.025 0.858) 1.337 17.304 ( -0.000 -0.962 -0.849) 1.283 17.578 ( 0.000 -0.081 0.047) 0.093 17.582 ( -0.000 -0.104 -0.220) 0.243 20.427 ( 0.000 0.075 2.824) 2.825 20.433 ( 0.000 0.293 3.106) 3.120 20.473 ( -0.000 -0.150 -2.613) 2.617 20.485 ( -0.000 0.188 -2.927) 2.933 21.377 ( 0.000 -0.193 7.979) 7.982 21.515 ( -0.000 0.697 -6.787) 6.823 22.206 ( -0.000 0.185 0.048) 0.191 22.208 ( -0.000 0.287 -0.024) 0.288 27.664 ( 0.000 -0.245 0.876) 0.910 27.696 ( -0.000 1.124 -0.907) 1.444 27.701 ( -0.000 0.660 -0.038) 0.661 27.720 ( -0.000 1.836 -0.162) 1.843 32.048 ( 0.000 -0.051 -0.001) 0.051 32.049 ( -0.000 0.002 -0.006) 0.007 35.723 ( 0.000 -5.951 8.070) 10.027 35.835 ( -0.000 -9.223 -8.193) 12.336 35.900 ( 0.000 -2.655 13.652) 13.908 36.213 ( -0.000 3.538 -15.364) 15.767 41.584 ( 0.000 -4.902 6.757) 8.348 41.751 ( 0.000 -0.996 12.461) 12.501 41.758 ( -0.000 -4.411 -8.884) 9.919 42.061 ( -0.000 4.616 -17.009) 17.624 44.464 ( 0.000 1.228 4.505) 4.670 44.557 ( -0.000 1.597 -5.431) 5.661 ======================= Grid point 188 (43/44) ======================= q-point: ( 0.43 -0.57 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.976 ( 0.000 -0.000 0.941) 0.941 0.976 ( 0.000 -0.000 0.941) 0.941 1.151 ( 0.000 -0.000 2.429) 2.429 1.212 ( -0.000 0.000 -5.298) 5.298 1.212 ( -0.000 0.000 -5.298) 5.298 1.229 ( 0.000 -0.000 1.433) 1.433 1.465 ( 0.000 -0.000 0.534) 0.534 1.633 ( 0.000 -0.000 1.993) 1.993 1.633 ( 0.000 -0.000 1.993) 1.993 1.717 ( -0.000 0.000 -7.493) 7.493 1.777 ( -0.000 0.000 -2.734) 2.734 1.777 ( -0.000 0.000 -2.734) 2.734 2.152 ( 0.000 -0.000 5.641) 5.641 2.152 ( 0.000 -0.000 5.641) 5.641 2.290 ( 0.000 -0.000 0.730) 0.730 2.290 ( 0.000 -0.000 0.730) 0.730 2.439 ( -0.000 0.000 -2.663) 2.663 2.599 ( -0.000 0.000 -5.567) 5.567 2.917 ( 0.000 -0.000 10.899) 10.899 2.917 ( 0.000 -0.000 10.899) 10.899 2.943 ( 0.000 -0.000 5.527) 5.527 3.063 ( 0.000 -0.000 1.920) 1.920 3.313 ( -0.000 0.000 -3.021) 3.021 3.313 ( -0.000 0.000 -3.021) 3.021 3.434 ( 0.000 -0.000 1.461) 1.461 3.434 ( 0.000 -0.000 1.461) 1.461 3.574 ( -0.000 0.000 -2.679) 2.679 3.574 ( -0.000 0.000 -2.679) 2.679 3.662 ( 0.000 -0.000 0.467) 0.467 4.056 ( -0.000 0.000 -12.034) 12.034 4.606 ( 0.000 -0.000 7.877) 7.877 4.606 ( 0.000 -0.000 7.877) 7.877 4.955 ( -0.000 0.000 -2.544) 2.544 4.955 ( -0.000 0.000 -2.544) 2.544 5.375 ( 0.000 -0.000 2.961) 2.961 5.606 ( -0.000 0.000 -6.594) 6.594 10.675 ( 0.000 -0.000 1.248) 1.248 10.675 ( 0.000 -0.000 1.248) 1.248 10.791 ( -0.000 0.000 -2.726) 2.726 10.791 ( -0.000 0.000 -2.726) 2.726 13.520 ( 0.000 -0.000 0.688) 0.688 13.520 ( 0.000 -0.000 0.688) 0.688 13.548 ( -0.000 0.000 -0.368) 0.368 13.548 ( -0.000 0.000 -0.368) 0.368 17.282 ( 0.000 -0.000 1.038) 1.038 17.336 ( -0.000 0.000 -0.867) 0.867 17.573 ( 0.000 -0.000 0.307) 0.307 17.591 ( -0.000 0.000 -0.443) 0.443 20.380 ( 0.000 -0.000 2.456) 2.456 20.380 ( 0.000 -0.000 2.456) 2.456 20.521 ( -0.000 0.000 -2.070) 2.070 20.521 ( -0.000 0.000 -2.070) 2.070 21.242 ( 0.000 -0.000 7.349) 7.349 21.613 ( -0.000 0.000 -4.985) 4.985 22.202 ( 0.000 -0.000 0.062) 0.062 22.205 ( -0.000 0.000 -0.120) 0.120 27.665 ( 0.000 0.000 0.469) 0.469 27.665 ( 0.000 -0.000 0.469) 0.469 27.708 ( -0.000 0.000 -1.005) 1.005 27.708 ( -0.000 0.000 -1.005) 1.005 32.049 ( -0.000 0.000 -0.007) 0.007 32.049 ( -0.000 0.000 -0.020) 0.020 35.684 ( 0.000 -0.000 9.358) 9.358 35.684 ( 0.000 -0.000 9.358) 9.358 36.250 ( -0.000 0.000 -9.388) 9.388 36.250 ( -0.000 0.000 -9.388) 9.388 41.534 ( 0.000 -0.000 7.321) 7.321 41.534 ( 0.000 -0.000 7.321) 7.321 42.166 ( -0.000 0.000 -13.894) 13.894 42.166 ( -0.000 0.000 -13.894) 13.894 44.369 ( 0.000 -0.000 3.708) 3.708 44.638 ( -0.000 0.000 -5.738) 5.738 ======================= Grid point 191 (44/44) ======================= q-point: (-0.43 0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.993 ( -2.254 -1.301 5.428) 6.020 1.049 ( 1.677 0.968 2.900) 3.488 1.091 ( -1.919 -1.108 -5.586) 6.010 1.127 ( 0.936 0.541 -4.204) 4.341 1.187 ( -2.315 -1.337 1.958) 3.314 1.227 ( -1.237 -0.714 -1.252) 1.899 1.487 ( -0.760 -0.439 3.999) 4.094 1.585 ( -0.062 -0.036 -6.587) 6.588 1.666 ( -2.592 -1.497 1.722) 3.453 1.669 ( -2.031 -1.173 1.300) 2.682 1.727 ( 1.302 0.752 -1.908) 2.429 1.727 ( 0.393 0.227 -1.888) 1.942 2.162 ( -6.836 -3.947 4.573) 9.122 2.248 ( -2.426 -1.400 -2.124) 3.515 2.260 ( -1.615 -0.932 2.446) 3.076 2.309 ( 2.802 1.617 0.148) 3.238 2.451 ( 3.211 1.854 1.235) 3.908 2.519 ( 3.955 2.283 -5.518) 7.163 2.921 ( -12.019 -6.939 4.396) 14.558 2.991 ( -7.723 -4.459 -0.111) 8.918 3.121 ( -0.522 -0.301 6.406) 6.435 3.129 ( 2.524 1.457 8.001) 8.515 3.221 ( -1.696 -0.979 -3.585) 4.085 3.297 ( 7.180 4.145 -6.103) 10.295 3.464 ( 0.790 0.456 1.528) 1.780 3.504 ( 1.787 1.032 -2.750) 3.438 3.525 ( 4.016 2.318 2.510) 5.273 3.581 ( 4.253 2.456 -2.383) 5.459 3.743 ( 3.630 2.096 5.827) 7.178 3.876 ( 2.339 1.351 -9.232) 9.619 4.717 ( -2.002 -1.156 8.234) 8.552 4.774 ( 0.878 0.507 7.130) 7.202 4.832 ( -3.999 -2.309 -6.011) 7.580 4.907 ( 1.912 1.104 -5.826) 6.230 5.443 ( 2.064 1.192 4.367) 4.975 5.510 ( 0.010 0.006 -5.118) 5.118 10.684 ( -0.724 -0.418 1.570) 1.779 10.716 ( -1.538 -0.888 -2.484) 3.054 10.732 ( 1.982 1.144 2.296) 3.242 10.780 ( 2.753 1.589 -2.521) 4.057 13.516 ( -1.282 -0.740 0.418) 1.539 13.526 ( -1.151 -0.665 -0.450) 1.403 13.539 ( 0.421 0.243 0.808) 0.943 13.548 ( 0.038 0.022 -0.573) 0.575 17.297 ( -0.450 -0.260 1.041) 1.163 17.314 ( -0.644 -0.372 -0.984) 1.233 17.578 ( 0.016 0.009 0.236) 0.237 17.583 ( -0.143 -0.082 -0.297) 0.340 20.426 ( -0.075 -0.044 2.860) 2.861 20.430 ( 0.150 0.087 3.029) 3.034 20.476 ( -0.112 -0.065 -2.714) 2.717 20.482 ( 0.298 0.172 -2.852) 2.873 21.379 ( 0.244 0.141 8.028) 8.033 21.509 ( -0.060 -0.035 -6.966) 6.966 22.204 ( 0.151 0.087 0.040) 0.179 22.205 ( 0.111 0.064 -0.057) 0.140 27.668 ( -0.317 -0.183 0.985) 1.051 27.688 ( 0.137 0.079 -1.143) 1.154 27.690 ( 1.020 0.589 0.384) 1.239 27.701 ( 1.010 0.583 -0.599) 1.311 32.049 ( -0.015 -0.008 0.005) 0.018 32.049 ( -0.016 -0.009 -0.016) 0.025 35.785 ( -6.449 -3.724 9.589) 12.141 35.919 ( 3.190 1.842 13.023) 13.534 35.966 ( -7.266 -4.195 -9.728) 12.846 36.138 ( 3.351 1.935 -13.537) 14.079 41.641 ( -3.857 -2.227 9.568) 10.554 41.744 ( 3.145 1.816 12.546) 13.061 41.827 ( -6.570 -3.793 -11.490) 13.769 41.995 ( 4.449 2.569 -16.468) 17.251 44.451 ( 0.961 0.555 4.821) 4.947 44.542 ( 0.548 0.316 -5.674) 5.709 =================== 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 3/24696 10.0 22.185 22.185 16.109 0.000 -0.000 -0.000 3/24696 20.0 5.200 5.200 3.842 0.000 -0.000 -0.000 3/24696 30.0 2.750 2.750 2.049 0.000 -0.000 -0.000 3/24696 40.0 1.877 1.877 1.404 0.000 -0.000 -0.000 3/24696 50.0 1.440 1.440 1.079 0.000 -0.000 -0.000 3/24696 60.0 1.177 1.177 0.884 0.000 -0.000 -0.000 3/24696 70.0 1.001 1.001 0.752 0.000 -0.000 -0.000 3/24696 80.0 0.873 0.873 0.656 0.000 -0.000 -0.000 3/24696 90.0 0.776 0.776 0.583 0.000 -0.000 -0.000 3/24696 100.0 0.699 0.699 0.526 0.000 -0.000 -0.000 3/24696 110.0 0.637 0.637 0.479 0.000 -0.000 -0.000 3/24696 120.0 0.585 0.585 0.440 0.000 -0.000 -0.000 3/24696 130.0 0.542 0.542 0.407 0.000 -0.000 -0.000 3/24696 140.0 0.504 0.504 0.379 0.000 -0.000 -0.000 3/24696 150.0 0.472 0.472 0.355 0.000 -0.000 -0.000 3/24696 160.0 0.443 0.443 0.334 0.000 -0.000 -0.000 3/24696 170.0 0.418 0.418 0.315 0.000 -0.000 -0.000 3/24696 180.0 0.396 0.396 0.299 0.000 -0.000 -0.000 3/24696 190.0 0.376 0.376 0.284 0.000 -0.000 -0.000 3/24696 200.0 0.358 0.358 0.271 0.000 -0.000 -0.000 3/24696 210.0 0.341 0.341 0.259 0.000 -0.000 -0.000 3/24696 220.0 0.326 0.326 0.249 0.000 -0.000 -0.000 3/24696 230.0 0.313 0.313 0.239 0.000 -0.000 -0.000 3/24696 240.0 0.300 0.300 0.230 0.000 -0.000 -0.000 3/24696 250.0 0.289 0.289 0.222 0.000 -0.000 -0.000 3/24696 260.0 0.278 0.278 0.215 0.000 -0.000 -0.000 3/24696 270.0 0.268 0.268 0.208 0.000 -0.000 -0.000 3/24696 280.0 0.259 0.259 0.202 0.000 -0.000 -0.000 3/24696 290.0 0.251 0.251 0.197 0.000 -0.000 -0.000 3/24696 300.0 0.243 0.243 0.192 0.000 -0.000 -0.000 3/24696 310.0 0.236 0.236 0.187 0.000 -0.000 -0.000 3/24696 320.0 0.229 0.229 0.183 0.000 -0.000 -0.000 3/24696 330.0 0.222 0.222 0.179 0.000 -0.000 -0.000 3/24696 340.0 0.216 0.216 0.175 0.000 -0.000 -0.000 3/24696 350.0 0.211 0.211 0.172 0.000 -0.000 -0.000 3/24696 360.0 0.205 0.205 0.168 0.000 -0.000 -0.000 3/24696 370.0 0.200 0.200 0.166 0.000 -0.000 -0.000 3/24696 380.0 0.195 0.195 0.163 0.000 -0.000 -0.000 3/24696 390.0 0.191 0.191 0.160 0.000 -0.000 -0.000 3/24696 400.0 0.186 0.186 0.158 0.000 -0.000 -0.000 3/24696 410.0 0.182 0.182 0.156 0.000 -0.000 -0.000 3/24696 420.0 0.178 0.178 0.154 0.000 -0.000 -0.000 3/24696 430.0 0.175 0.175 0.152 0.000 -0.000 -0.000 3/24696 440.0 0.171 0.171 0.150 0.000 -0.000 -0.000 3/24696 450.0 0.168 0.168 0.148 0.000 -0.000 -0.000 3/24696 460.0 0.165 0.165 0.146 0.000 -0.000 -0.000 3/24696 470.0 0.161 0.161 0.145 0.000 -0.000 -0.000 3/24696 480.0 0.158 0.158 0.143 0.000 -0.000 -0.000 3/24696 490.0 0.156 0.156 0.142 0.000 -0.000 -0.000 3/24696 500.0 0.153 0.153 0.141 0.000 -0.000 -0.000 3/24696 510.0 0.150 0.150 0.140 0.000 -0.000 -0.000 3/24696 520.0 0.148 0.148 0.138 0.000 -0.000 -0.000 3/24696 530.0 0.145 0.145 0.137 0.000 -0.000 -0.000 3/24696 540.0 0.143 0.143 0.136 0.000 -0.000 -0.000 3/24696 550.0 0.141 0.141 0.135 0.000 -0.000 -0.000 3/24696 560.0 0.139 0.139 0.134 0.000 -0.000 -0.000 3/24696 570.0 0.137 0.137 0.133 0.000 -0.000 -0.000 3/24696 580.0 0.135 0.135 0.132 0.000 -0.000 -0.000 3/24696 590.0 0.133 0.133 0.131 0.000 -0.000 -0.000 3/24696 600.0 0.131 0.131 0.130 0.000 -0.000 -0.000 3/24696 610.0 0.129 0.129 0.129 0.000 -0.000 -0.000 3/24696 620.0 0.127 0.127 0.129 0.000 -0.000 -0.000 3/24696 630.0 0.125 0.125 0.128 0.000 -0.000 -0.000 3/24696 640.0 0.124 0.124 0.127 0.000 -0.000 -0.000 3/24696 650.0 0.122 0.122 0.126 0.000 -0.000 -0.000 3/24696 660.0 0.121 0.121 0.125 0.000 -0.000 -0.000 3/24696 670.0 0.119 0.119 0.125 0.000 -0.000 -0.000 3/24696 680.0 0.118 0.118 0.124 0.000 -0.000 -0.000 3/24696 690.0 0.116 0.116 0.123 0.000 -0.000 -0.000 3/24696 700.0 0.115 0.115 0.123 0.000 -0.000 -0.000 3/24696 710.0 0.114 0.114 0.122 0.000 -0.000 -0.000 3/24696 720.0 0.112 0.112 0.121 0.000 -0.000 -0.000 3/24696 730.0 0.111 0.111 0.121 0.000 -0.000 -0.000 3/24696 740.0 0.110 0.110 0.120 0.000 -0.000 -0.000 3/24696 750.0 0.108 0.108 0.119 0.000 -0.000 -0.000 3/24696 760.0 0.107 0.107 0.119 0.000 -0.000 -0.000 3/24696 770.0 0.106 0.106 0.118 0.000 -0.000 -0.000 3/24696 780.0 0.105 0.105 0.118 0.000 -0.000 -0.000 3/24696 790.0 0.104 0.104 0.117 0.000 -0.000 -0.000 3/24696 800.0 0.103 0.103 0.116 0.000 -0.000 -0.000 3/24696 810.0 0.102 0.102 0.116 0.000 -0.000 -0.000 3/24696 820.0 0.101 0.101 0.115 0.000 -0.000 -0.000 3/24696 830.0 0.100 0.100 0.115 0.000 -0.000 -0.000 3/24696 840.0 0.099 0.099 0.114 0.000 -0.000 -0.000 3/24696 850.0 0.098 0.098 0.114 0.000 -0.000 -0.000 3/24696 860.0 0.097 0.097 0.113 0.000 -0.000 -0.000 3/24696 870.0 0.096 0.096 0.113 0.000 -0.000 -0.000 3/24696 880.0 0.095 0.095 0.112 0.000 -0.000 -0.000 3/24696 890.0 0.094 0.094 0.112 0.000 -0.000 -0.000 3/24696 900.0 0.093 0.093 0.111 0.000 -0.000 -0.000 3/24696 910.0 0.092 0.092 0.111 0.000 -0.000 -0.000 3/24696 920.0 0.092 0.092 0.110 0.000 -0.000 -0.000 3/24696 930.0 0.091 0.091 0.110 0.000 -0.000 -0.000 3/24696 940.0 0.090 0.090 0.109 0.000 -0.000 -0.000 3/24696 950.0 0.089 0.089 0.109 0.000 -0.000 -0.000 3/24696 960.0 0.088 0.088 0.108 0.000 -0.000 -0.000 3/24696 970.0 0.088 0.088 0.108 0.000 -0.000 -0.000 3/24696 980.0 0.087 0.087 0.107 0.000 -0.000 -0.000 3/24696 990.0 0.086 0.086 0.107 0.000 -0.000 -0.000 3/24696 1000.0 0.086 0.086 0.106 0.000 -0.000 -0.000 3/24696 Thermal conductivity related properties were written into "kappa-m777.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 17:29:17]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|