----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 07:28:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pa-3 (205) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.906187640000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.906187640000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.906187640000001 Atomic positions (fractional): *1 Cl 0.94731239514436 0.20007381926446 0.45242301226227 35.453 2 Cl 0.44731239514436 0.29992618073554 0.54757698773773 35.453 3 Cl 0.05268760485564 0.70007381926446 0.04757698773773 35.453 4 Cl 0.29992618073554 0.54757698773773 0.44731239514436 35.453 5 Cl 0.04757698773773 0.05268760485564 0.70007381926446 35.453 6 Cl 0.54757698773773 0.44731239514436 0.29992618073554 35.453 7 Cl 0.20007381926446 0.45242301226227 0.94731239514436 35.453 8 Cl 0.45242301226227 0.94731239514436 0.20007381926446 35.453 9 Cl 0.70007381926446 0.04757698773773 0.05268760485564 35.453 10 Cl 0.79992618073554 0.95242301226227 0.55268760485564 35.453 11 Cl 0.95242301226227 0.55268760485564 0.79992618073554 35.453 12 Cl 0.55268760485564 0.79992618073554 0.95242301226227 35.453 13 Cl 0.05268760485564 0.79992618073554 0.54757698773773 35.453 14 Cl 0.55268760485564 0.70007381926446 0.45242301226227 35.453 15 Cl 0.94731239514436 0.29992618073554 0.95242301226227 35.453 *16 Cl 0.83166226423722 0.66833773576278 0.33166226423722 35.453 17 Cl 0.70007381926446 0.45242301226227 0.55268760485564 35.453 18 Cl 0.45242301226227 0.55268760485564 0.70007381926446 35.453 19 Cl 0.79992618073554 0.54757698773773 0.05268760485564 35.453 20 Cl 0.54757698773773 0.05268760485564 0.79992618073554 35.453 21 Cl 0.29992618073554 0.95242301226227 0.94731239514436 35.453 22 Cl 0.20007381926446 0.04757698773773 0.44731239514436 35.453 23 Cl 0.04757698773773 0.44731239514436 0.20007381926446 35.453 24 Cl 0.44731239514436 0.20007381926446 0.04757698773773 35.453 25 Cl 0.16833773576278 0.33166226423722 0.66833773576278 35.453 26 Cl 0.33166226423722 0.66833773576278 0.16833773576278 35.453 27 Cl 0.66833773576278 0.16833773576278 0.33166226423722 35.453 28 Cl 0.83166226423722 0.83166226423722 0.83166226423722 35.453 *29 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 30 Cl 0.50000000000000 0.00000000000000 0.50000000000000 35.453 31 Cl 0.50000000000000 0.50000000000000 0.00000000000000 35.453 32 Cl 0.00000000000000 0.50000000000000 0.50000000000000 35.453 33 Cl 0.16833773576278 0.16833773576278 0.16833773576278 35.453 34 Cl 0.33166226423722 0.83166226423722 0.66833773576278 35.453 35 Cl 0.66833773576278 0.33166226423722 0.83166226423722 35.453 36 Cl 0.95242301226227 0.94731239514436 0.29992618073554 35.453 *37 In 0.81874138310929 0.42724763377498 0.32483566374821 114.818 38 In 0.31874138310929 0.07275236622502 0.67516433625179 114.818 39 In 0.18125861689071 0.92724763377498 0.17516433625179 114.818 40 In 0.07275236622502 0.67516433625179 0.31874138310929 114.818 41 In 0.17516433625179 0.18125861689071 0.92724763377498 114.818 42 In 0.67516433625179 0.31874138310929 0.07275236622502 114.818 43 In 0.42724763377498 0.32483566374821 0.81874138310929 114.818 44 In 0.32483566374821 0.81874138310929 0.42724763377498 114.818 45 In 0.92724763377498 0.17516433625179 0.18125861689071 114.818 46 In 0.57275236622502 0.82483566374821 0.68125861689071 114.818 47 In 0.82483566374821 0.68125861689071 0.57275236622502 114.818 48 In 0.68125861689071 0.57275236622502 0.82483566374821 114.818 49 In 0.18125861689071 0.57275236622502 0.67516433625179 114.818 50 In 0.68125861689071 0.92724763377498 0.32483566374821 114.818 51 In 0.81874138310929 0.07275236622502 0.82483566374821 114.818 52 In 0.92724763377498 0.32483566374821 0.68125861689071 114.818 53 In 0.82483566374821 0.81874138310929 0.07275236622502 114.818 54 In 0.32483566374821 0.68125861689071 0.92724763377498 114.818 55 In 0.57275236622502 0.67516433625179 0.18125861689071 114.818 56 In 0.67516433625179 0.18125861689071 0.57275236622502 114.818 57 In 0.07275236622502 0.82483566374821 0.81874138310929 114.818 58 In 0.42724763377498 0.17516433625179 0.31874138310929 114.818 59 In 0.17516433625179 0.31874138310929 0.42724763377498 114.818 60 In 0.31874138310929 0.42724763377498 0.17516433625179 114.818 *61 In 0.50000000000000 0.50000000000000 0.50000000000000 114.818 62 In 0.50000000000000 0.00000000000000 0.00000000000000 114.818 63 In 0.00000000000000 0.00000000000000 0.50000000000000 114.818 64 In 0.00000000000000 0.50000000000000 0.00000000000000 114.818 -------------------------------- unit cell --------------------------------- Lattice vectors: a 11.906187640000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.906187640000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.906187640000001 Atomic positions (fractional): *1 Cl 0.94731239514436 0.20007381926446 0.45242301226227 35.453 > 1 2 Cl 0.44731239514436 0.29992618073554 0.54757698773773 35.453 > 2 3 Cl 0.05268760485564 0.70007381926446 0.04757698773773 35.453 > 3 4 Cl 0.29992618073554 0.54757698773773 0.44731239514436 35.453 > 4 5 Cl 0.04757698773773 0.05268760485564 0.70007381926446 35.453 > 5 6 Cl 0.54757698773773 0.44731239514436 0.29992618073554 35.453 > 6 7 Cl 0.20007381926446 0.45242301226227 0.94731239514436 35.453 > 7 8 Cl 0.45242301226227 0.94731239514436 0.20007381926446 35.453 > 8 9 Cl 0.70007381926446 0.04757698773773 0.05268760485564 35.453 > 9 10 Cl 0.79992618073554 0.95242301226227 0.55268760485564 35.453 > 10 11 Cl 0.95242301226227 0.55268760485564 0.79992618073554 35.453 > 11 12 Cl 0.55268760485564 0.79992618073554 0.95242301226227 35.453 > 12 13 Cl 0.05268760485564 0.79992618073554 0.54757698773773 35.453 > 13 14 Cl 0.55268760485564 0.70007381926446 0.45242301226227 35.453 > 14 15 Cl 0.94731239514436 0.29992618073554 0.95242301226227 35.453 > 15 *16 Cl 0.83166226423722 0.66833773576278 0.33166226423722 35.453 > 16 17 Cl 0.70007381926446 0.45242301226227 0.55268760485564 35.453 > 17 18 Cl 0.45242301226227 0.55268760485564 0.70007381926446 35.453 > 18 19 Cl 0.79992618073554 0.54757698773773 0.05268760485564 35.453 > 19 20 Cl 0.54757698773773 0.05268760485564 0.79992618073554 35.453 > 20 21 Cl 0.29992618073554 0.95242301226227 0.94731239514436 35.453 > 21 22 Cl 0.20007381926446 0.04757698773773 0.44731239514436 35.453 > 22 23 Cl 0.04757698773773 0.44731239514436 0.20007381926446 35.453 > 23 24 Cl 0.44731239514436 0.20007381926446 0.04757698773773 35.453 > 24 25 Cl 0.16833773576278 0.33166226423722 0.66833773576278 35.453 > 25 26 Cl 0.33166226423722 0.66833773576278 0.16833773576278 35.453 > 26 27 Cl 0.66833773576278 0.16833773576278 0.33166226423722 35.453 > 27 28 Cl 0.83166226423722 0.83166226423722 0.83166226423722 35.453 > 28 *29 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 > 29 30 Cl 0.50000000000000 0.00000000000000 0.50000000000000 35.453 > 30 31 Cl 0.50000000000000 0.50000000000000 0.00000000000000 35.453 > 31 32 Cl 0.00000000000000 0.50000000000000 0.50000000000000 35.453 > 32 33 Cl 0.16833773576278 0.16833773576278 0.16833773576278 35.453 > 33 34 Cl 0.33166226423722 0.83166226423722 0.66833773576278 35.453 > 34 35 Cl 0.66833773576278 0.33166226423722 0.83166226423722 35.453 > 35 36 Cl 0.95242301226227 0.94731239514436 0.29992618073554 35.453 > 36 *37 In 0.81874138310929 0.42724763377498 0.32483566374821 114.818 > 37 38 In 0.31874138310929 0.07275236622502 0.67516433625179 114.818 > 38 39 In 0.18125861689071 0.92724763377498 0.17516433625179 114.818 > 39 40 In 0.07275236622502 0.67516433625179 0.31874138310929 114.818 > 40 41 In 0.17516433625179 0.18125861689071 0.92724763377498 114.818 > 41 42 In 0.67516433625179 0.31874138310929 0.07275236622502 114.818 > 42 43 In 0.42724763377498 0.32483566374821 0.81874138310929 114.818 > 43 44 In 0.32483566374821 0.81874138310929 0.42724763377498 114.818 > 44 45 In 0.92724763377498 0.17516433625179 0.18125861689071 114.818 > 45 46 In 0.57275236622502 0.82483566374821 0.68125861689071 114.818 > 46 47 In 0.82483566374821 0.68125861689071 0.57275236622502 114.818 > 47 48 In 0.68125861689071 0.57275236622502 0.82483566374821 114.818 > 48 49 In 0.18125861689071 0.57275236622502 0.67516433625179 114.818 > 49 50 In 0.68125861689071 0.92724763377498 0.32483566374821 114.818 > 50 51 In 0.81874138310929 0.07275236622502 0.82483566374821 114.818 > 51 52 In 0.92724763377498 0.32483566374821 0.68125861689071 114.818 > 52 53 In 0.82483566374821 0.81874138310929 0.07275236622502 114.818 > 53 54 In 0.32483566374821 0.68125861689071 0.92724763377498 114.818 > 54 55 In 0.57275236622502 0.67516433625179 0.18125861689071 114.818 > 55 56 In 0.67516433625179 0.18125861689071 0.57275236622502 114.818 > 56 57 In 0.07275236622502 0.82483566374821 0.81874138310929 114.818 > 57 58 In 0.42724763377498 0.17516433625179 0.31874138310929 114.818 > 58 59 In 0.17516433625179 0.31874138310929 0.42724763377498 114.818 > 59 60 In 0.31874138310929 0.42724763377498 0.17516433625179 114.818 > 60 *61 In 0.50000000000000 0.50000000000000 0.50000000000000 114.818 > 61 62 In 0.50000000000000 0.00000000000000 0.00000000000000 114.818 > 62 63 In 0.00000000000000 0.00000000000000 0.50000000000000 114.818 > 63 64 In 0.00000000000000 0.50000000000000 0.00000000000000 114.818 > 64 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.906187640000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.906187640000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.906187640000001 Atomic positions (fractional): *1 Cl 0.94731239514436 0.20007381926446 0.45242301226227 35.453 > 1 2 Cl 0.44731239514436 0.29992618073554 0.54757698773773 35.453 > 2 3 Cl 0.05268760485564 0.70007381926446 0.04757698773773 35.453 > 3 4 Cl 0.29992618073554 0.54757698773773 0.44731239514436 35.453 > 4 5 Cl 0.04757698773773 0.05268760485564 0.70007381926446 35.453 > 5 6 Cl 0.54757698773773 0.44731239514436 0.29992618073554 35.453 > 6 7 Cl 0.20007381926446 0.45242301226227 0.94731239514436 35.453 > 7 8 Cl 0.45242301226227 0.94731239514436 0.20007381926446 35.453 > 8 9 Cl 0.70007381926446 0.04757698773773 0.05268760485564 35.453 > 9 10 Cl 0.79992618073554 0.95242301226227 0.55268760485564 35.453 > 10 11 Cl 0.95242301226227 0.55268760485564 0.79992618073554 35.453 > 11 12 Cl 0.55268760485564 0.79992618073554 0.95242301226227 35.453 > 12 13 Cl 0.05268760485564 0.79992618073554 0.54757698773773 35.453 > 13 14 Cl 0.55268760485564 0.70007381926446 0.45242301226227 35.453 > 14 15 Cl 0.94731239514436 0.29992618073554 0.95242301226227 35.453 > 15 *16 Cl 0.83166226423722 0.66833773576278 0.33166226423722 35.453 > 16 17 Cl 0.70007381926446 0.45242301226227 0.55268760485564 35.453 > 17 18 Cl 0.45242301226227 0.55268760485564 0.70007381926446 35.453 > 18 19 Cl 0.79992618073554 0.54757698773773 0.05268760485564 35.453 > 19 20 Cl 0.54757698773773 0.05268760485564 0.79992618073554 35.453 > 20 21 Cl 0.29992618073554 0.95242301226227 0.94731239514436 35.453 > 21 22 Cl 0.20007381926446 0.04757698773773 0.44731239514436 35.453 > 22 23 Cl 0.04757698773773 0.44731239514436 0.20007381926446 35.453 > 23 24 Cl 0.44731239514436 0.20007381926446 0.04757698773773 35.453 > 24 25 Cl 0.16833773576278 0.33166226423722 0.66833773576278 35.453 > 25 26 Cl 0.33166226423722 0.66833773576278 0.16833773576278 35.453 > 26 27 Cl 0.66833773576278 0.16833773576278 0.33166226423722 35.453 > 27 28 Cl 0.83166226423722 0.83166226423722 0.83166226423722 35.453 > 28 *29 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 > 29 30 Cl 0.50000000000000 0.00000000000000 0.50000000000000 35.453 > 30 31 Cl 0.50000000000000 0.50000000000000 0.00000000000000 35.453 > 31 32 Cl 0.00000000000000 0.50000000000000 0.50000000000000 35.453 > 32 33 Cl 0.16833773576278 0.16833773576278 0.16833773576278 35.453 > 33 34 Cl 0.33166226423722 0.83166226423722 0.66833773576278 35.453 > 34 35 Cl 0.66833773576278 0.33166226423722 0.83166226423722 35.453 > 35 36 Cl 0.95242301226227 0.94731239514436 0.29992618073554 35.453 > 36 *37 In 0.81874138310929 0.42724763377498 0.32483566374821 114.818 > 37 38 In 0.31874138310929 0.07275236622502 0.67516433625179 114.818 > 38 39 In 0.18125861689071 0.92724763377498 0.17516433625179 114.818 > 39 40 In 0.07275236622502 0.67516433625179 0.31874138310929 114.818 > 40 41 In 0.17516433625179 0.18125861689071 0.92724763377498 114.818 > 41 42 In 0.67516433625179 0.31874138310929 0.07275236622502 114.818 > 42 43 In 0.42724763377498 0.32483566374821 0.81874138310929 114.818 > 43 44 In 0.32483566374821 0.81874138310929 0.42724763377498 114.818 > 44 45 In 0.92724763377498 0.17516433625179 0.18125861689071 114.818 > 45 46 In 0.57275236622502 0.82483566374821 0.68125861689071 114.818 > 46 47 In 0.82483566374821 0.68125861689071 0.57275236622502 114.818 > 47 48 In 0.68125861689071 0.57275236622502 0.82483566374821 114.818 > 48 49 In 0.18125861689071 0.57275236622502 0.67516433625179 114.818 > 49 50 In 0.68125861689071 0.92724763377498 0.32483566374821 114.818 > 50 51 In 0.81874138310929 0.07275236622502 0.82483566374821 114.818 > 51 52 In 0.92724763377498 0.32483566374821 0.68125861689071 114.818 > 52 53 In 0.82483566374821 0.81874138310929 0.07275236622502 114.818 > 53 54 In 0.32483566374821 0.68125861689071 0.92724763377498 114.818 > 54 55 In 0.57275236622502 0.67516433625179 0.18125861689071 114.818 > 55 56 In 0.67516433625179 0.18125861689071 0.57275236622502 114.818 > 56 57 In 0.07275236622502 0.82483566374821 0.81874138310929 114.818 > 57 58 In 0.42724763377498 0.17516433625179 0.31874138310929 114.818 > 58 59 In 0.17516433625179 0.31874138310929 0.42724763377498 114.818 > 59 60 In 0.31874138310929 0.42724763377498 0.17516433625179 114.818 > 60 *61 In 0.50000000000000 0.50000000000000 0.50000000000000 114.818 > 61 62 In 0.50000000000000 0.00000000000000 0.00000000000000 114.818 > 62 63 In 0.00000000000000 0.00000000000000 0.50000000000000 114.818 > 63 64 In 0.00000000000000 0.50000000000000 0.00000000000000 114.818 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.0111316 0.0000000 0.0000000 0.0000000 6.0111316 0.0000000 0.0000000 0.0000000 6.0111316 -------------------------- Born effective charges -------------------------- 1 Cl -1.5703795 -0.0994132 0.1262823 -0.0622823 -1.9017877 -0.0310438 0.2421391 0.0751051 -1.8199803 2 Cl -1.5703795 0.0994132 -0.1262823 0.0622823 -1.9017877 -0.0310438 -0.2421391 0.0751051 -1.8199803 3 Cl -1.5703795 0.0994132 0.1262823 0.0622823 -1.9017877 0.0310438 0.2421391 -0.0751051 -1.8199803 4 Cl -1.9017877 -0.0310438 0.0622823 0.0751051 -1.8199803 -0.2421391 0.0994132 -0.1262823 -1.5703795 5 Cl -1.8199803 0.2421391 -0.0751051 0.1262823 -1.5703795 0.0994132 0.0310438 0.0622823 -1.9017877 6 Cl -1.8199803 -0.2421391 0.0751051 -0.1262823 -1.5703795 0.0994132 -0.0310438 0.0622823 -1.9017877 7 Cl -1.9017877 -0.0310438 -0.0622823 0.0751051 -1.8199803 0.2421391 -0.0994132 0.1262823 -1.5703795 8 Cl -1.8199803 0.2421391 0.0751051 0.1262823 -1.5703795 -0.0994132 -0.0310438 -0.0622823 -1.9017877 9 Cl -1.9017877 0.0310438 0.0622823 -0.0751051 -1.8199803 0.2421391 0.0994132 0.1262823 -1.5703795 10 Cl -1.9017877 0.0310438 -0.0622823 -0.0751051 -1.8199803 -0.2421391 -0.0994132 -0.1262823 -1.5703795 11 Cl -1.8199803 -0.2421391 -0.0751051 -0.1262823 -1.5703795 -0.0994132 0.0310438 -0.0622823 -1.9017877 12 Cl -1.5703795 -0.0994132 -0.1262823 -0.0622823 -1.9017877 0.0310438 -0.2421391 -0.0751051 -1.8199803 13 Cl -1.5703795 -0.0994132 0.1262823 -0.0622823 -1.9017877 -0.0310438 0.2421391 0.0751051 -1.8199803 14 Cl -1.5703795 0.0994132 -0.1262823 0.0622823 -1.9017877 -0.0310438 -0.2421391 0.0751051 -1.8199803 15 Cl -1.5703795 0.0994132 0.1262823 0.0622823 -1.9017877 0.0310438 0.2421391 -0.0751051 -1.8199803 16 Cl -2.0515151 0.0465365 0.2082984 -0.2082984 -2.0515151 0.0465365 -0.0465365 -0.2082984 -2.0515151 17 Cl -1.9017877 -0.0310438 0.0622823 0.0751051 -1.8199803 -0.2421391 0.0994132 -0.1262823 -1.5703795 18 Cl -1.8199803 -0.2421391 0.0751051 -0.1262823 -1.5703795 0.0994132 -0.0310438 0.0622823 -1.9017877 19 Cl -1.9017877 -0.0310438 -0.0622823 0.0751051 -1.8199803 0.2421391 -0.0994132 0.1262823 -1.5703795 20 Cl -1.8199803 0.2421391 0.0751051 0.1262823 -1.5703795 -0.0994132 -0.0310438 -0.0622823 -1.9017877 21 Cl -1.9017877 0.0310438 0.0622823 -0.0751051 -1.8199803 0.2421391 0.0994132 0.1262823 -1.5703795 22 Cl -1.9017877 0.0310438 -0.0622823 -0.0751051 -1.8199803 -0.2421391 -0.0994132 -0.1262823 -1.5703795 23 Cl -1.8199803 -0.2421391 -0.0751051 -0.1262823 -1.5703795 -0.0994132 0.0310438 -0.0622823 -1.9017877 24 Cl -1.5703795 -0.0994132 -0.1262823 -0.0622823 -1.9017877 0.0310438 -0.2421391 -0.0751051 -1.8199803 25 Cl -2.0515151 0.0465365 0.2082984 -0.2082984 -2.0515151 0.0465365 -0.0465365 -0.2082984 -2.0515151 26 Cl -2.0515151 0.0465365 -0.2082984 -0.2082984 -2.0515151 -0.0465365 0.0465365 0.2082984 -2.0515151 27 Cl -2.0515151 -0.0465365 -0.2082984 0.2082984 -2.0515151 0.0465365 0.0465365 -0.2082984 -2.0515151 28 Cl -2.0515151 -0.0465365 0.2082984 0.2082984 -2.0515151 -0.0465365 -0.0465365 0.2082984 -2.0515151 29 Cl -2.2875263 -0.1431904 0.0494865 0.0494865 -2.2875263 -0.1431904 -0.1431904 0.0494865 -2.2875263 30 Cl -2.2875263 -0.1431904 -0.0494865 0.0494865 -2.2875263 0.1431904 0.1431904 -0.0494865 -2.2875263 31 Cl -2.2875263 0.1431904 -0.0494865 -0.0494865 -2.2875263 -0.1431904 0.1431904 0.0494865 -2.2875263 32 Cl -2.2875263 0.1431904 0.0494865 -0.0494865 -2.2875263 0.1431904 -0.1431904 -0.0494865 -2.2875263 33 Cl -2.0515151 -0.0465365 0.2082984 0.2082984 -2.0515151 -0.0465365 -0.0465365 0.2082984 -2.0515151 34 Cl -2.0515151 -0.0465365 -0.2082984 0.2082984 -2.0515151 0.0465365 0.0465365 -0.2082984 -2.0515151 35 Cl -2.0515151 0.0465365 -0.2082984 -0.2082984 -2.0515151 -0.0465365 0.0465365 0.2082984 -2.0515151 36 Cl -1.8199803 0.2421391 -0.0751051 0.1262823 -1.5703795 0.0994132 0.0310438 0.0622823 -1.9017877 37 In 2.3167051 0.3379289 -0.1955332 0.3111931 2.3738630 0.1498916 -0.1085563 0.3552990 2.0011347 38 In 2.3167051 -0.3379289 0.1955332 -0.3111931 2.3738630 0.1498916 0.1085563 0.3552990 2.0011347 39 In 2.3167051 -0.3379289 -0.1955332 -0.3111931 2.3738630 -0.1498916 -0.1085563 -0.3552990 2.0011347 40 In 2.3738630 0.1498916 -0.3111931 0.3552990 2.0011347 0.1085563 -0.3379289 0.1955332 2.3167051 41 In 2.0011347 -0.1085563 -0.3552990 -0.1955332 2.3167051 -0.3379289 -0.1498916 -0.3111931 2.3738630 42 In 2.0011347 0.1085563 0.3552990 0.1955332 2.3167051 -0.3379289 0.1498916 -0.3111931 2.3738630 43 In 2.3738630 0.1498916 0.3111931 0.3552990 2.0011347 -0.1085563 0.3379289 -0.1955332 2.3167051 44 In 2.0011347 -0.1085563 0.3552990 -0.1955332 2.3167051 0.3379289 0.1498916 0.3111931 2.3738630 45 In 2.3738630 -0.1498916 -0.3111931 -0.3552990 2.0011347 -0.1085563 -0.3379289 -0.1955332 2.3167051 46 In 2.3738630 -0.1498916 0.3111931 -0.3552990 2.0011347 0.1085563 0.3379289 0.1955332 2.3167051 47 In 2.0011347 0.1085563 -0.3552990 0.1955332 2.3167051 0.3379289 -0.1498916 0.3111931 2.3738630 48 In 2.3167051 0.3379289 0.1955332 0.3111931 2.3738630 -0.1498916 0.1085563 -0.3552990 2.0011347 49 In 2.3167051 0.3379289 -0.1955332 0.3111931 2.3738630 0.1498916 -0.1085563 0.3552990 2.0011347 50 In 2.3167051 -0.3379289 0.1955332 -0.3111931 2.3738630 0.1498916 0.1085563 0.3552990 2.0011347 51 In 2.3167051 -0.3379289 -0.1955332 -0.3111931 2.3738630 -0.1498916 -0.1085563 -0.3552990 2.0011347 52 In 2.3738630 0.1498916 -0.3111931 0.3552990 2.0011347 0.1085563 -0.3379289 0.1955332 2.3167051 53 In 2.0011347 -0.1085563 -0.3552990 -0.1955332 2.3167051 -0.3379289 -0.1498916 -0.3111931 2.3738630 54 In 2.0011347 0.1085563 0.3552990 0.1955332 2.3167051 -0.3379289 0.1498916 -0.3111931 2.3738630 55 In 2.3738630 0.1498916 0.3111931 0.3552990 2.0011347 -0.1085563 0.3379289 -0.1955332 2.3167051 56 In 2.0011347 -0.1085563 0.3552990 -0.1955332 2.3167051 0.3379289 0.1498916 0.3111931 2.3738630 57 In 2.3738630 -0.1498916 -0.3111931 -0.3552990 2.0011347 -0.1085563 -0.3379289 -0.1955332 2.3167051 58 In 2.3738630 -0.1498916 0.3111931 -0.3552990 2.0011347 0.1085563 0.3379289 0.1955332 2.3167051 59 In 2.0011347 0.1085563 -0.3552990 0.1955332 2.3167051 0.3379289 -0.1498916 0.3111931 2.3738630 60 In 2.3167051 0.3379289 0.1955332 0.3111931 2.3738630 -0.1498916 0.1085563 -0.3552990 2.0011347 61 In 3.5914458 -0.1971323 -0.0770808 -0.0770808 3.5914458 -0.1971323 -0.1971323 -0.0770808 3.5914458 62 In 3.5914458 0.1971323 -0.0770808 0.0770808 3.5914458 0.1971323 -0.1971323 0.0770808 3.5914458 63 In 3.5914458 0.1971323 0.0770808 0.0770808 3.5914458 -0.1971323 0.1971323 -0.0770808 3.5914458 64 In 3.5914458 -0.1971323 0.0770808 -0.0770808 3.5914458 0.1971323 0.1971323 0.0770808 3.5914458 ---------------------------------------------------------------------------- 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: 192/192 Permutation basis: 18336/18336 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 812 Number of blocks in projector: 812 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 520 Use submatrix version of eigh solver. (1) Block: 520 / 520 (2) Block: 250 / 520 (2) 232 eigenvectors found. (2) Block: 520 / 520 (2) 252 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 502 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 2 --- Block_size: 292 Use standard eigh solver. Tree of FC basis block matrices: - (812, 785), data: False |-- (292, 283), data: True |-- (520, 502), data: False |-- (520, 502), data: False |-- (520, 18), data: (520, 36) @ (36, 18) |-- (270, 252), data: True |-- (250, 232), data: True ----- Solver_atoms: 1 -- 64 / 64 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 320 - Time: 0.467 Solver_block: 200 / 320 - Time: 0.470 Solver_block: 300 / 320 - Time: 0.469 Solver_block: 320 / 320 - Time: 0.122 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.540 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 192/192 Permutation basis: 18336/18336 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 812 Number of blocks in projector: 812 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 520 Use submatrix version of eigh solver. (1) Block: 520 / 520 (2) Block: 250 / 520 (2) 232 eigenvectors found. (2) Block: 520 / 520 (2) 252 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 502 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 2 --- Block_size: 292 Use standard eigh solver. Tree of FC basis block matrices: - (812, 785), data: False |-- (292, 283), data: True |-- (520, 502), data: False |-- (520, 502), data: False |-- (520, 18), data: (520, 36) @ (36, 18) |-- (270, 252), data: True |-- (250, 232), 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 07:28:58]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:28:59]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pa-3 (205) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.906187640000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.906187640000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.906187640000001 Atomic positions (fractional): 1 Cl 0.94731239514436 0.20007381926446 0.45242301226227 35.453 2 Cl 0.44731239514436 0.29992618073554 0.54757698773773 35.453 3 Cl 0.05268760485564 0.70007381926446 0.04757698773773 35.453 4 Cl 0.29992618073554 0.54757698773773 0.44731239514436 35.453 5 Cl 0.04757698773773 0.05268760485564 0.70007381926446 35.453 6 Cl 0.54757698773773 0.44731239514436 0.29992618073554 35.453 7 Cl 0.20007381926446 0.45242301226227 0.94731239514436 35.453 8 Cl 0.45242301226227 0.94731239514436 0.20007381926446 35.453 9 Cl 0.70007381926446 0.04757698773773 0.05268760485564 35.453 10 Cl 0.79992618073554 0.95242301226227 0.55268760485564 35.453 11 Cl 0.95242301226227 0.55268760485564 0.79992618073554 35.453 12 Cl 0.55268760485564 0.79992618073554 0.95242301226227 35.453 13 Cl 0.05268760485564 0.79992618073554 0.54757698773773 35.453 14 Cl 0.55268760485564 0.70007381926446 0.45242301226227 35.453 15 Cl 0.94731239514436 0.29992618073554 0.95242301226227 35.453 16 Cl 0.83166226423722 0.66833773576278 0.33166226423722 35.453 17 Cl 0.70007381926446 0.45242301226227 0.55268760485564 35.453 18 Cl 0.45242301226227 0.55268760485564 0.70007381926446 35.453 19 Cl 0.79992618073554 0.54757698773773 0.05268760485564 35.453 20 Cl 0.54757698773773 0.05268760485564 0.79992618073554 35.453 21 Cl 0.29992618073554 0.95242301226227 0.94731239514436 35.453 22 Cl 0.20007381926446 0.04757698773773 0.44731239514436 35.453 23 Cl 0.04757698773773 0.44731239514436 0.20007381926446 35.453 24 Cl 0.44731239514436 0.20007381926446 0.04757698773773 35.453 25 Cl 0.16833773576278 0.33166226423722 0.66833773576278 35.453 26 Cl 0.33166226423722 0.66833773576278 0.16833773576278 35.453 27 Cl 0.66833773576278 0.16833773576278 0.33166226423722 35.453 28 Cl 0.83166226423722 0.83166226423722 0.83166226423722 35.453 29 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 30 Cl 0.50000000000000 0.00000000000000 0.50000000000000 35.453 31 Cl 0.50000000000000 0.50000000000000 0.00000000000000 35.453 32 Cl 0.00000000000000 0.50000000000000 0.50000000000000 35.453 33 Cl 0.16833773576278 0.16833773576278 0.16833773576278 35.453 34 Cl 0.33166226423722 0.83166226423722 0.66833773576278 35.453 35 Cl 0.66833773576278 0.33166226423722 0.83166226423722 35.453 36 Cl 0.95242301226227 0.94731239514436 0.29992618073554 35.453 37 In 0.81874138310929 0.42724763377498 0.32483566374821 114.818 38 In 0.31874138310929 0.07275236622502 0.67516433625179 114.818 39 In 0.18125861689071 0.92724763377498 0.17516433625179 114.818 40 In 0.07275236622502 0.67516433625179 0.31874138310929 114.818 41 In 0.17516433625179 0.18125861689071 0.92724763377498 114.818 42 In 0.67516433625179 0.31874138310929 0.07275236622502 114.818 43 In 0.42724763377498 0.32483566374821 0.81874138310929 114.818 44 In 0.32483566374821 0.81874138310929 0.42724763377498 114.818 45 In 0.92724763377498 0.17516433625179 0.18125861689071 114.818 46 In 0.57275236622502 0.82483566374821 0.68125861689071 114.818 47 In 0.82483566374821 0.68125861689071 0.57275236622502 114.818 48 In 0.68125861689071 0.57275236622502 0.82483566374821 114.818 49 In 0.18125861689071 0.57275236622502 0.67516433625179 114.818 50 In 0.68125861689071 0.92724763377498 0.32483566374821 114.818 51 In 0.81874138310929 0.07275236622502 0.82483566374821 114.818 52 In 0.92724763377498 0.32483566374821 0.68125861689071 114.818 53 In 0.82483566374821 0.81874138310929 0.07275236622502 114.818 54 In 0.32483566374821 0.68125861689071 0.92724763377498 114.818 55 In 0.57275236622502 0.67516433625179 0.18125861689071 114.818 56 In 0.67516433625179 0.18125861689071 0.57275236622502 114.818 57 In 0.07275236622502 0.82483566374821 0.81874138310929 114.818 58 In 0.42724763377498 0.17516433625179 0.31874138310929 114.818 59 In 0.17516433625179 0.31874138310929 0.42724763377498 114.818 60 In 0.31874138310929 0.42724763377498 0.17516433625179 114.818 61 In 0.50000000000000 0.50000000000000 0.50000000000000 114.818 62 In 0.50000000000000 0.00000000000000 0.00000000000000 114.818 63 In 0.00000000000000 0.00000000000000 0.50000000000000 114.818 64 In 0.00000000000000 0.50000000000000 0.00000000000000 114.818 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.906187640000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.906187640000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.906187640000001 Atomic positions (fractional): 1 Cl 0.94731239514436 0.20007381926446 0.45242301226227 35.453 > 1 2 Cl 0.44731239514436 0.29992618073554 0.54757698773773 35.453 > 2 3 Cl 0.05268760485564 0.70007381926446 0.04757698773773 35.453 > 3 4 Cl 0.29992618073554 0.54757698773773 0.44731239514436 35.453 > 4 5 Cl 0.04757698773773 0.05268760485564 0.70007381926446 35.453 > 5 6 Cl 0.54757698773773 0.44731239514436 0.29992618073554 35.453 > 6 7 Cl 0.20007381926446 0.45242301226227 0.94731239514436 35.453 > 7 8 Cl 0.45242301226227 0.94731239514436 0.20007381926446 35.453 > 8 9 Cl 0.70007381926446 0.04757698773773 0.05268760485564 35.453 > 9 10 Cl 0.79992618073554 0.95242301226227 0.55268760485564 35.453 > 10 11 Cl 0.95242301226227 0.55268760485564 0.79992618073554 35.453 > 11 12 Cl 0.55268760485564 0.79992618073554 0.95242301226227 35.453 > 12 13 Cl 0.05268760485564 0.79992618073554 0.54757698773773 35.453 > 13 14 Cl 0.55268760485564 0.70007381926446 0.45242301226227 35.453 > 14 15 Cl 0.94731239514436 0.29992618073554 0.95242301226227 35.453 > 15 16 Cl 0.83166226423722 0.66833773576278 0.33166226423722 35.453 > 16 17 Cl 0.70007381926446 0.45242301226227 0.55268760485564 35.453 > 17 18 Cl 0.45242301226227 0.55268760485564 0.70007381926446 35.453 > 18 19 Cl 0.79992618073554 0.54757698773773 0.05268760485564 35.453 > 19 20 Cl 0.54757698773773 0.05268760485564 0.79992618073554 35.453 > 20 21 Cl 0.29992618073554 0.95242301226227 0.94731239514436 35.453 > 21 22 Cl 0.20007381926446 0.04757698773773 0.44731239514436 35.453 > 22 23 Cl 0.04757698773773 0.44731239514436 0.20007381926446 35.453 > 23 24 Cl 0.44731239514436 0.20007381926446 0.04757698773773 35.453 > 24 25 Cl 0.16833773576278 0.33166226423722 0.66833773576278 35.453 > 25 26 Cl 0.33166226423722 0.66833773576278 0.16833773576278 35.453 > 26 27 Cl 0.66833773576278 0.16833773576278 0.33166226423722 35.453 > 27 28 Cl 0.83166226423722 0.83166226423722 0.83166226423722 35.453 > 28 29 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 > 29 30 Cl 0.50000000000000 0.00000000000000 0.50000000000000 35.453 > 30 31 Cl 0.50000000000000 0.50000000000000 0.00000000000000 35.453 > 31 32 Cl 0.00000000000000 0.50000000000000 0.50000000000000 35.453 > 32 33 Cl 0.16833773576278 0.16833773576278 0.16833773576278 35.453 > 33 34 Cl 0.33166226423722 0.83166226423722 0.66833773576278 35.453 > 34 35 Cl 0.66833773576278 0.33166226423722 0.83166226423722 35.453 > 35 36 Cl 0.95242301226227 0.94731239514436 0.29992618073554 35.453 > 36 37 In 0.81874138310929 0.42724763377498 0.32483566374821 114.818 > 37 38 In 0.31874138310929 0.07275236622502 0.67516433625179 114.818 > 38 39 In 0.18125861689071 0.92724763377498 0.17516433625179 114.818 > 39 40 In 0.07275236622502 0.67516433625179 0.31874138310929 114.818 > 40 41 In 0.17516433625179 0.18125861689071 0.92724763377498 114.818 > 41 42 In 0.67516433625179 0.31874138310929 0.07275236622502 114.818 > 42 43 In 0.42724763377498 0.32483566374821 0.81874138310929 114.818 > 43 44 In 0.32483566374821 0.81874138310929 0.42724763377498 114.818 > 44 45 In 0.92724763377498 0.17516433625179 0.18125861689071 114.818 > 45 46 In 0.57275236622502 0.82483566374821 0.68125861689071 114.818 > 46 47 In 0.82483566374821 0.68125861689071 0.57275236622502 114.818 > 47 48 In 0.68125861689071 0.57275236622502 0.82483566374821 114.818 > 48 49 In 0.18125861689071 0.57275236622502 0.67516433625179 114.818 > 49 50 In 0.68125861689071 0.92724763377498 0.32483566374821 114.818 > 50 51 In 0.81874138310929 0.07275236622502 0.82483566374821 114.818 > 51 52 In 0.92724763377498 0.32483566374821 0.68125861689071 114.818 > 52 53 In 0.82483566374821 0.81874138310929 0.07275236622502 114.818 > 53 54 In 0.32483566374821 0.68125861689071 0.92724763377498 114.818 > 54 55 In 0.57275236622502 0.67516433625179 0.18125861689071 114.818 > 55 56 In 0.67516433625179 0.18125861689071 0.57275236622502 114.818 > 56 57 In 0.07275236622502 0.82483566374821 0.81874138310929 114.818 > 57 58 In 0.42724763377498 0.17516433625179 0.31874138310929 114.818 > 58 59 In 0.17516433625179 0.31874138310929 0.42724763377498 114.818 > 59 60 In 0.31874138310929 0.42724763377498 0.17516433625179 114.818 > 60 61 In 0.50000000000000 0.50000000000000 0.50000000000000 114.818 > 61 62 In 0.50000000000000 0.00000000000000 0.00000000000000 114.818 > 62 63 In 0.00000000000000 0.00000000000000 0.50000000000000 114.818 > 63 64 In 0.00000000000000 0.50000000000000 0.00000000000000 114.818 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.0111316 0.0000000 0.0000000 0.0000000 6.0111316 0.0000000 0.0000000 0.0000000 6.0111316 -------------------------- Born effective charges -------------------------- 1 Cl -1.5703795 -0.0994132 0.1262823 -0.0622823 -1.9017877 -0.0310438 0.2421391 0.0751051 -1.8199803 2 Cl -1.5703795 0.0994132 -0.1262823 0.0622823 -1.9017877 -0.0310438 -0.2421391 0.0751051 -1.8199803 3 Cl -1.5703795 0.0994132 0.1262823 0.0622823 -1.9017877 0.0310438 0.2421391 -0.0751051 -1.8199803 4 Cl -1.9017877 -0.0310438 0.0622823 0.0751051 -1.8199803 -0.2421391 0.0994132 -0.1262823 -1.5703795 5 Cl -1.8199803 0.2421391 -0.0751051 0.1262823 -1.5703795 0.0994132 0.0310438 0.0622823 -1.9017877 6 Cl -1.8199803 -0.2421391 0.0751051 -0.1262823 -1.5703795 0.0994132 -0.0310438 0.0622823 -1.9017877 7 Cl -1.9017877 -0.0310438 -0.0622823 0.0751051 -1.8199803 0.2421391 -0.0994132 0.1262823 -1.5703795 8 Cl -1.8199803 0.2421391 0.0751051 0.1262823 -1.5703795 -0.0994132 -0.0310438 -0.0622823 -1.9017877 9 Cl -1.9017877 0.0310438 0.0622823 -0.0751051 -1.8199803 0.2421391 0.0994132 0.1262823 -1.5703795 10 Cl -1.9017877 0.0310438 -0.0622823 -0.0751051 -1.8199803 -0.2421391 -0.0994132 -0.1262823 -1.5703795 11 Cl -1.8199803 -0.2421391 -0.0751051 -0.1262823 -1.5703795 -0.0994132 0.0310438 -0.0622823 -1.9017877 12 Cl -1.5703795 -0.0994132 -0.1262823 -0.0622823 -1.9017877 0.0310438 -0.2421391 -0.0751051 -1.8199803 13 Cl -1.5703795 -0.0994132 0.1262823 -0.0622823 -1.9017877 -0.0310438 0.2421391 0.0751051 -1.8199803 14 Cl -1.5703795 0.0994132 -0.1262823 0.0622823 -1.9017877 -0.0310438 -0.2421391 0.0751051 -1.8199803 15 Cl -1.5703795 0.0994132 0.1262823 0.0622823 -1.9017877 0.0310438 0.2421391 -0.0751051 -1.8199803 16 Cl -2.0515151 0.0465365 0.2082984 -0.2082984 -2.0515151 0.0465365 -0.0465365 -0.2082984 -2.0515151 17 Cl -1.9017877 -0.0310438 0.0622823 0.0751051 -1.8199803 -0.2421391 0.0994132 -0.1262823 -1.5703795 18 Cl -1.8199803 -0.2421391 0.0751051 -0.1262823 -1.5703795 0.0994132 -0.0310438 0.0622823 -1.9017877 19 Cl -1.9017877 -0.0310438 -0.0622823 0.0751051 -1.8199803 0.2421391 -0.0994132 0.1262823 -1.5703795 20 Cl -1.8199803 0.2421391 0.0751051 0.1262823 -1.5703795 -0.0994132 -0.0310438 -0.0622823 -1.9017877 21 Cl -1.9017877 0.0310438 0.0622823 -0.0751051 -1.8199803 0.2421391 0.0994132 0.1262823 -1.5703795 22 Cl -1.9017877 0.0310438 -0.0622823 -0.0751051 -1.8199803 -0.2421391 -0.0994132 -0.1262823 -1.5703795 23 Cl -1.8199803 -0.2421391 -0.0751051 -0.1262823 -1.5703795 -0.0994132 0.0310438 -0.0622823 -1.9017877 24 Cl -1.5703795 -0.0994132 -0.1262823 -0.0622823 -1.9017877 0.0310438 -0.2421391 -0.0751051 -1.8199803 25 Cl -2.0515151 0.0465365 0.2082984 -0.2082984 -2.0515151 0.0465365 -0.0465365 -0.2082984 -2.0515151 26 Cl -2.0515151 0.0465365 -0.2082984 -0.2082984 -2.0515151 -0.0465365 0.0465365 0.2082984 -2.0515151 27 Cl -2.0515151 -0.0465365 -0.2082984 0.2082984 -2.0515151 0.0465365 0.0465365 -0.2082984 -2.0515151 28 Cl -2.0515151 -0.0465365 0.2082984 0.2082984 -2.0515151 -0.0465365 -0.0465365 0.2082984 -2.0515151 29 Cl -2.2875263 -0.1431904 0.0494865 0.0494865 -2.2875263 -0.1431904 -0.1431904 0.0494865 -2.2875263 30 Cl -2.2875263 -0.1431904 -0.0494865 0.0494865 -2.2875263 0.1431904 0.1431904 -0.0494865 -2.2875263 31 Cl -2.2875263 0.1431904 -0.0494865 -0.0494865 -2.2875263 -0.1431904 0.1431904 0.0494865 -2.2875263 32 Cl -2.2875263 0.1431904 0.0494865 -0.0494865 -2.2875263 0.1431904 -0.1431904 -0.0494865 -2.2875263 33 Cl -2.0515151 -0.0465365 0.2082984 0.2082984 -2.0515151 -0.0465365 -0.0465365 0.2082984 -2.0515151 34 Cl -2.0515151 -0.0465365 -0.2082984 0.2082984 -2.0515151 0.0465365 0.0465365 -0.2082984 -2.0515151 35 Cl -2.0515151 0.0465365 -0.2082984 -0.2082984 -2.0515151 -0.0465365 0.0465365 0.2082984 -2.0515151 36 Cl -1.8199803 0.2421391 -0.0751051 0.1262823 -1.5703795 0.0994132 0.0310438 0.0622823 -1.9017877 37 In 2.3167051 0.3379289 -0.1955332 0.3111931 2.3738630 0.1498916 -0.1085563 0.3552990 2.0011347 38 In 2.3167051 -0.3379289 0.1955332 -0.3111931 2.3738630 0.1498916 0.1085563 0.3552990 2.0011347 39 In 2.3167051 -0.3379289 -0.1955332 -0.3111931 2.3738630 -0.1498916 -0.1085563 -0.3552990 2.0011347 40 In 2.3738630 0.1498916 -0.3111931 0.3552990 2.0011347 0.1085563 -0.3379289 0.1955332 2.3167051 41 In 2.0011347 -0.1085563 -0.3552990 -0.1955332 2.3167051 -0.3379289 -0.1498916 -0.3111931 2.3738630 42 In 2.0011347 0.1085563 0.3552990 0.1955332 2.3167051 -0.3379289 0.1498916 -0.3111931 2.3738630 43 In 2.3738630 0.1498916 0.3111931 0.3552990 2.0011347 -0.1085563 0.3379289 -0.1955332 2.3167051 44 In 2.0011347 -0.1085563 0.3552990 -0.1955332 2.3167051 0.3379289 0.1498916 0.3111931 2.3738630 45 In 2.3738630 -0.1498916 -0.3111931 -0.3552990 2.0011347 -0.1085563 -0.3379289 -0.1955332 2.3167051 46 In 2.3738630 -0.1498916 0.3111931 -0.3552990 2.0011347 0.1085563 0.3379289 0.1955332 2.3167051 47 In 2.0011347 0.1085563 -0.3552990 0.1955332 2.3167051 0.3379289 -0.1498916 0.3111931 2.3738630 48 In 2.3167051 0.3379289 0.1955332 0.3111931 2.3738630 -0.1498916 0.1085563 -0.3552990 2.0011347 49 In 2.3167051 0.3379289 -0.1955332 0.3111931 2.3738630 0.1498916 -0.1085563 0.3552990 2.0011347 50 In 2.3167051 -0.3379289 0.1955332 -0.3111931 2.3738630 0.1498916 0.1085563 0.3552990 2.0011347 51 In 2.3167051 -0.3379289 -0.1955332 -0.3111931 2.3738630 -0.1498916 -0.1085563 -0.3552990 2.0011347 52 In 2.3738630 0.1498916 -0.3111931 0.3552990 2.0011347 0.1085563 -0.3379289 0.1955332 2.3167051 53 In 2.0011347 -0.1085563 -0.3552990 -0.1955332 2.3167051 -0.3379289 -0.1498916 -0.3111931 2.3738630 54 In 2.0011347 0.1085563 0.3552990 0.1955332 2.3167051 -0.3379289 0.1498916 -0.3111931 2.3738630 55 In 2.3738630 0.1498916 0.3111931 0.3552990 2.0011347 -0.1085563 0.3379289 -0.1955332 2.3167051 56 In 2.0011347 -0.1085563 0.3552990 -0.1955332 2.3167051 0.3379289 0.1498916 0.3111931 2.3738630 57 In 2.3738630 -0.1498916 -0.3111931 -0.3552990 2.0011347 -0.1085563 -0.3379289 -0.1955332 2.3167051 58 In 2.3738630 -0.1498916 0.3111931 -0.3552990 2.0011347 0.1085563 0.3379289 0.1955332 2.3167051 59 In 2.0011347 0.1085563 -0.3552990 0.1955332 2.3167051 0.3379289 -0.1498916 0.3111931 2.3738630 60 In 2.3167051 0.3379289 0.1955332 0.3111931 2.3738630 -0.1498916 0.1085563 -0.3552990 2.0011347 61 In 3.5914458 -0.1971323 -0.0770808 -0.0770808 3.5914458 -0.1971323 -0.1971323 -0.0770808 3.5914458 62 In 3.5914458 0.1971323 -0.0770808 0.0770808 3.5914458 0.1971323 -0.1971323 0.0770808 3.5914458 63 In 3.5914458 0.1971323 0.0770808 0.0770808 3.5914458 -0.1971323 0.1971323 -0.0770808 3.5914458 64 In 3.5914458 -0.1971323 0.0770808 -0.0770808 3.5914458 0.1971323 0.1971323 0.0770808 3.5914458 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 16, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 29, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 61, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:29:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:29:10]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pa-3 (205) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.906187640000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.906187640000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.906187640000001 Atomic positions (fractional): 1 Cl 0.94731239514436 0.20007381926446 0.45242301226227 35.453 2 Cl 0.44731239514436 0.29992618073554 0.54757698773773 35.453 3 Cl 0.05268760485564 0.70007381926446 0.04757698773773 35.453 4 Cl 0.29992618073554 0.54757698773773 0.44731239514436 35.453 5 Cl 0.04757698773773 0.05268760485564 0.70007381926446 35.453 6 Cl 0.54757698773773 0.44731239514436 0.29992618073554 35.453 7 Cl 0.20007381926446 0.45242301226227 0.94731239514436 35.453 8 Cl 0.45242301226227 0.94731239514436 0.20007381926446 35.453 9 Cl 0.70007381926446 0.04757698773773 0.05268760485564 35.453 10 Cl 0.79992618073554 0.95242301226227 0.55268760485564 35.453 11 Cl 0.95242301226227 0.55268760485564 0.79992618073554 35.453 12 Cl 0.55268760485564 0.79992618073554 0.95242301226227 35.453 13 Cl 0.05268760485564 0.79992618073554 0.54757698773773 35.453 14 Cl 0.55268760485564 0.70007381926446 0.45242301226227 35.453 15 Cl 0.94731239514436 0.29992618073554 0.95242301226227 35.453 16 Cl 0.83166226423722 0.66833773576278 0.33166226423722 35.453 17 Cl 0.70007381926446 0.45242301226227 0.55268760485564 35.453 18 Cl 0.45242301226227 0.55268760485564 0.70007381926446 35.453 19 Cl 0.79992618073554 0.54757698773773 0.05268760485564 35.453 20 Cl 0.54757698773773 0.05268760485564 0.79992618073554 35.453 21 Cl 0.29992618073554 0.95242301226227 0.94731239514436 35.453 22 Cl 0.20007381926446 0.04757698773773 0.44731239514436 35.453 23 Cl 0.04757698773773 0.44731239514436 0.20007381926446 35.453 24 Cl 0.44731239514436 0.20007381926446 0.04757698773773 35.453 25 Cl 0.16833773576278 0.33166226423722 0.66833773576278 35.453 26 Cl 0.33166226423722 0.66833773576278 0.16833773576278 35.453 27 Cl 0.66833773576278 0.16833773576278 0.33166226423722 35.453 28 Cl 0.83166226423722 0.83166226423722 0.83166226423722 35.453 29 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 30 Cl 0.50000000000000 0.00000000000000 0.50000000000000 35.453 31 Cl 0.50000000000000 0.50000000000000 0.00000000000000 35.453 32 Cl 0.00000000000000 0.50000000000000 0.50000000000000 35.453 33 Cl 0.16833773576278 0.16833773576278 0.16833773576278 35.453 34 Cl 0.33166226423722 0.83166226423722 0.66833773576278 35.453 35 Cl 0.66833773576278 0.33166226423722 0.83166226423722 35.453 36 Cl 0.95242301226227 0.94731239514436 0.29992618073554 35.453 37 In 0.81874138310929 0.42724763377498 0.32483566374821 114.818 38 In 0.31874138310929 0.07275236622502 0.67516433625179 114.818 39 In 0.18125861689071 0.92724763377498 0.17516433625179 114.818 40 In 0.07275236622502 0.67516433625179 0.31874138310929 114.818 41 In 0.17516433625179 0.18125861689071 0.92724763377498 114.818 42 In 0.67516433625179 0.31874138310929 0.07275236622502 114.818 43 In 0.42724763377498 0.32483566374821 0.81874138310929 114.818 44 In 0.32483566374821 0.81874138310929 0.42724763377498 114.818 45 In 0.92724763377498 0.17516433625179 0.18125861689071 114.818 46 In 0.57275236622502 0.82483566374821 0.68125861689071 114.818 47 In 0.82483566374821 0.68125861689071 0.57275236622502 114.818 48 In 0.68125861689071 0.57275236622502 0.82483566374821 114.818 49 In 0.18125861689071 0.57275236622502 0.67516433625179 114.818 50 In 0.68125861689071 0.92724763377498 0.32483566374821 114.818 51 In 0.81874138310929 0.07275236622502 0.82483566374821 114.818 52 In 0.92724763377498 0.32483566374821 0.68125861689071 114.818 53 In 0.82483566374821 0.81874138310929 0.07275236622502 114.818 54 In 0.32483566374821 0.68125861689071 0.92724763377498 114.818 55 In 0.57275236622502 0.67516433625179 0.18125861689071 114.818 56 In 0.67516433625179 0.18125861689071 0.57275236622502 114.818 57 In 0.07275236622502 0.82483566374821 0.81874138310929 114.818 58 In 0.42724763377498 0.17516433625179 0.31874138310929 114.818 59 In 0.17516433625179 0.31874138310929 0.42724763377498 114.818 60 In 0.31874138310929 0.42724763377498 0.17516433625179 114.818 61 In 0.50000000000000 0.50000000000000 0.50000000000000 114.818 62 In 0.50000000000000 0.00000000000000 0.00000000000000 114.818 63 In 0.00000000000000 0.00000000000000 0.50000000000000 114.818 64 In 0.00000000000000 0.50000000000000 0.00000000000000 114.818 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.906187640000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.906187640000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.906187640000001 Atomic positions (fractional): 1 Cl 0.94731239514436 0.20007381926446 0.45242301226227 35.453 > 1 2 Cl 0.44731239514436 0.29992618073554 0.54757698773773 35.453 > 2 3 Cl 0.05268760485564 0.70007381926446 0.04757698773773 35.453 > 3 4 Cl 0.29992618073554 0.54757698773773 0.44731239514436 35.453 > 4 5 Cl 0.04757698773773 0.05268760485564 0.70007381926446 35.453 > 5 6 Cl 0.54757698773773 0.44731239514436 0.29992618073554 35.453 > 6 7 Cl 0.20007381926446 0.45242301226227 0.94731239514436 35.453 > 7 8 Cl 0.45242301226227 0.94731239514436 0.20007381926446 35.453 > 8 9 Cl 0.70007381926446 0.04757698773773 0.05268760485564 35.453 > 9 10 Cl 0.79992618073554 0.95242301226227 0.55268760485564 35.453 > 10 11 Cl 0.95242301226227 0.55268760485564 0.79992618073554 35.453 > 11 12 Cl 0.55268760485564 0.79992618073554 0.95242301226227 35.453 > 12 13 Cl 0.05268760485564 0.79992618073554 0.54757698773773 35.453 > 13 14 Cl 0.55268760485564 0.70007381926446 0.45242301226227 35.453 > 14 15 Cl 0.94731239514436 0.29992618073554 0.95242301226227 35.453 > 15 16 Cl 0.83166226423722 0.66833773576278 0.33166226423722 35.453 > 16 17 Cl 0.70007381926446 0.45242301226227 0.55268760485564 35.453 > 17 18 Cl 0.45242301226227 0.55268760485564 0.70007381926446 35.453 > 18 19 Cl 0.79992618073554 0.54757698773773 0.05268760485564 35.453 > 19 20 Cl 0.54757698773773 0.05268760485564 0.79992618073554 35.453 > 20 21 Cl 0.29992618073554 0.95242301226227 0.94731239514436 35.453 > 21 22 Cl 0.20007381926446 0.04757698773773 0.44731239514436 35.453 > 22 23 Cl 0.04757698773773 0.44731239514436 0.20007381926446 35.453 > 23 24 Cl 0.44731239514436 0.20007381926446 0.04757698773773 35.453 > 24 25 Cl 0.16833773576278 0.33166226423722 0.66833773576278 35.453 > 25 26 Cl 0.33166226423722 0.66833773576278 0.16833773576278 35.453 > 26 27 Cl 0.66833773576278 0.16833773576278 0.33166226423722 35.453 > 27 28 Cl 0.83166226423722 0.83166226423722 0.83166226423722 35.453 > 28 29 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 > 29 30 Cl 0.50000000000000 0.00000000000000 0.50000000000000 35.453 > 30 31 Cl 0.50000000000000 0.50000000000000 0.00000000000000 35.453 > 31 32 Cl 0.00000000000000 0.50000000000000 0.50000000000000 35.453 > 32 33 Cl 0.16833773576278 0.16833773576278 0.16833773576278 35.453 > 33 34 Cl 0.33166226423722 0.83166226423722 0.66833773576278 35.453 > 34 35 Cl 0.66833773576278 0.33166226423722 0.83166226423722 35.453 > 35 36 Cl 0.95242301226227 0.94731239514436 0.29992618073554 35.453 > 36 37 In 0.81874138310929 0.42724763377498 0.32483566374821 114.818 > 37 38 In 0.31874138310929 0.07275236622502 0.67516433625179 114.818 > 38 39 In 0.18125861689071 0.92724763377498 0.17516433625179 114.818 > 39 40 In 0.07275236622502 0.67516433625179 0.31874138310929 114.818 > 40 41 In 0.17516433625179 0.18125861689071 0.92724763377498 114.818 > 41 42 In 0.67516433625179 0.31874138310929 0.07275236622502 114.818 > 42 43 In 0.42724763377498 0.32483566374821 0.81874138310929 114.818 > 43 44 In 0.32483566374821 0.81874138310929 0.42724763377498 114.818 > 44 45 In 0.92724763377498 0.17516433625179 0.18125861689071 114.818 > 45 46 In 0.57275236622502 0.82483566374821 0.68125861689071 114.818 > 46 47 In 0.82483566374821 0.68125861689071 0.57275236622502 114.818 > 47 48 In 0.68125861689071 0.57275236622502 0.82483566374821 114.818 > 48 49 In 0.18125861689071 0.57275236622502 0.67516433625179 114.818 > 49 50 In 0.68125861689071 0.92724763377498 0.32483566374821 114.818 > 50 51 In 0.81874138310929 0.07275236622502 0.82483566374821 114.818 > 51 52 In 0.92724763377498 0.32483566374821 0.68125861689071 114.818 > 52 53 In 0.82483566374821 0.81874138310929 0.07275236622502 114.818 > 53 54 In 0.32483566374821 0.68125861689071 0.92724763377498 114.818 > 54 55 In 0.57275236622502 0.67516433625179 0.18125861689071 114.818 > 55 56 In 0.67516433625179 0.18125861689071 0.57275236622502 114.818 > 56 57 In 0.07275236622502 0.82483566374821 0.81874138310929 114.818 > 57 58 In 0.42724763377498 0.17516433625179 0.31874138310929 114.818 > 58 59 In 0.17516433625179 0.31874138310929 0.42724763377498 114.818 > 59 60 In 0.31874138310929 0.42724763377498 0.17516433625179 114.818 > 60 61 In 0.50000000000000 0.50000000000000 0.50000000000000 114.818 > 61 62 In 0.50000000000000 0.00000000000000 0.00000000000000 114.818 > 62 63 In 0.00000000000000 0.00000000000000 0.50000000000000 114.818 > 63 64 In 0.00000000000000 0.50000000000000 0.00000000000000 114.818 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.0111316 0.0000000 0.0000000 0.0000000 6.0111316 0.0000000 0.0000000 0.0000000 6.0111316 -------------------------- Born effective charges -------------------------- 1 Cl -1.5703795 -0.0994132 0.1262823 -0.0622823 -1.9017877 -0.0310438 0.2421391 0.0751051 -1.8199803 2 Cl -1.5703795 0.0994132 -0.1262823 0.0622823 -1.9017877 -0.0310438 -0.2421391 0.0751051 -1.8199803 3 Cl -1.5703795 0.0994132 0.1262823 0.0622823 -1.9017877 0.0310438 0.2421391 -0.0751051 -1.8199803 4 Cl -1.9017877 -0.0310438 0.0622823 0.0751051 -1.8199803 -0.2421391 0.0994132 -0.1262823 -1.5703795 5 Cl -1.8199803 0.2421391 -0.0751051 0.1262823 -1.5703795 0.0994132 0.0310438 0.0622823 -1.9017877 6 Cl -1.8199803 -0.2421391 0.0751051 -0.1262823 -1.5703795 0.0994132 -0.0310438 0.0622823 -1.9017877 7 Cl -1.9017877 -0.0310438 -0.0622823 0.0751051 -1.8199803 0.2421391 -0.0994132 0.1262823 -1.5703795 8 Cl -1.8199803 0.2421391 0.0751051 0.1262823 -1.5703795 -0.0994132 -0.0310438 -0.0622823 -1.9017877 9 Cl -1.9017877 0.0310438 0.0622823 -0.0751051 -1.8199803 0.2421391 0.0994132 0.1262823 -1.5703795 10 Cl -1.9017877 0.0310438 -0.0622823 -0.0751051 -1.8199803 -0.2421391 -0.0994132 -0.1262823 -1.5703795 11 Cl -1.8199803 -0.2421391 -0.0751051 -0.1262823 -1.5703795 -0.0994132 0.0310438 -0.0622823 -1.9017877 12 Cl -1.5703795 -0.0994132 -0.1262823 -0.0622823 -1.9017877 0.0310438 -0.2421391 -0.0751051 -1.8199803 13 Cl -1.5703795 -0.0994132 0.1262823 -0.0622823 -1.9017877 -0.0310438 0.2421391 0.0751051 -1.8199803 14 Cl -1.5703795 0.0994132 -0.1262823 0.0622823 -1.9017877 -0.0310438 -0.2421391 0.0751051 -1.8199803 15 Cl -1.5703795 0.0994132 0.1262823 0.0622823 -1.9017877 0.0310438 0.2421391 -0.0751051 -1.8199803 16 Cl -2.0515151 0.0465365 0.2082984 -0.2082984 -2.0515151 0.0465365 -0.0465365 -0.2082984 -2.0515151 17 Cl -1.9017877 -0.0310438 0.0622823 0.0751051 -1.8199803 -0.2421391 0.0994132 -0.1262823 -1.5703795 18 Cl -1.8199803 -0.2421391 0.0751051 -0.1262823 -1.5703795 0.0994132 -0.0310438 0.0622823 -1.9017877 19 Cl -1.9017877 -0.0310438 -0.0622823 0.0751051 -1.8199803 0.2421391 -0.0994132 0.1262823 -1.5703795 20 Cl -1.8199803 0.2421391 0.0751051 0.1262823 -1.5703795 -0.0994132 -0.0310438 -0.0622823 -1.9017877 21 Cl -1.9017877 0.0310438 0.0622823 -0.0751051 -1.8199803 0.2421391 0.0994132 0.1262823 -1.5703795 22 Cl -1.9017877 0.0310438 -0.0622823 -0.0751051 -1.8199803 -0.2421391 -0.0994132 -0.1262823 -1.5703795 23 Cl -1.8199803 -0.2421391 -0.0751051 -0.1262823 -1.5703795 -0.0994132 0.0310438 -0.0622823 -1.9017877 24 Cl -1.5703795 -0.0994132 -0.1262823 -0.0622823 -1.9017877 0.0310438 -0.2421391 -0.0751051 -1.8199803 25 Cl -2.0515151 0.0465365 0.2082984 -0.2082984 -2.0515151 0.0465365 -0.0465365 -0.2082984 -2.0515151 26 Cl -2.0515151 0.0465365 -0.2082984 -0.2082984 -2.0515151 -0.0465365 0.0465365 0.2082984 -2.0515151 27 Cl -2.0515151 -0.0465365 -0.2082984 0.2082984 -2.0515151 0.0465365 0.0465365 -0.2082984 -2.0515151 28 Cl -2.0515151 -0.0465365 0.2082984 0.2082984 -2.0515151 -0.0465365 -0.0465365 0.2082984 -2.0515151 29 Cl -2.2875263 -0.1431904 0.0494865 0.0494865 -2.2875263 -0.1431904 -0.1431904 0.0494865 -2.2875263 30 Cl -2.2875263 -0.1431904 -0.0494865 0.0494865 -2.2875263 0.1431904 0.1431904 -0.0494865 -2.2875263 31 Cl -2.2875263 0.1431904 -0.0494865 -0.0494865 -2.2875263 -0.1431904 0.1431904 0.0494865 -2.2875263 32 Cl -2.2875263 0.1431904 0.0494865 -0.0494865 -2.2875263 0.1431904 -0.1431904 -0.0494865 -2.2875263 33 Cl -2.0515151 -0.0465365 0.2082984 0.2082984 -2.0515151 -0.0465365 -0.0465365 0.2082984 -2.0515151 34 Cl -2.0515151 -0.0465365 -0.2082984 0.2082984 -2.0515151 0.0465365 0.0465365 -0.2082984 -2.0515151 35 Cl -2.0515151 0.0465365 -0.2082984 -0.2082984 -2.0515151 -0.0465365 0.0465365 0.2082984 -2.0515151 36 Cl -1.8199803 0.2421391 -0.0751051 0.1262823 -1.5703795 0.0994132 0.0310438 0.0622823 -1.9017877 37 In 2.3167051 0.3379289 -0.1955332 0.3111931 2.3738630 0.1498916 -0.1085563 0.3552990 2.0011347 38 In 2.3167051 -0.3379289 0.1955332 -0.3111931 2.3738630 0.1498916 0.1085563 0.3552990 2.0011347 39 In 2.3167051 -0.3379289 -0.1955332 -0.3111931 2.3738630 -0.1498916 -0.1085563 -0.3552990 2.0011347 40 In 2.3738630 0.1498916 -0.3111931 0.3552990 2.0011347 0.1085563 -0.3379289 0.1955332 2.3167051 41 In 2.0011347 -0.1085563 -0.3552990 -0.1955332 2.3167051 -0.3379289 -0.1498916 -0.3111931 2.3738630 42 In 2.0011347 0.1085563 0.3552990 0.1955332 2.3167051 -0.3379289 0.1498916 -0.3111931 2.3738630 43 In 2.3738630 0.1498916 0.3111931 0.3552990 2.0011347 -0.1085563 0.3379289 -0.1955332 2.3167051 44 In 2.0011347 -0.1085563 0.3552990 -0.1955332 2.3167051 0.3379289 0.1498916 0.3111931 2.3738630 45 In 2.3738630 -0.1498916 -0.3111931 -0.3552990 2.0011347 -0.1085563 -0.3379289 -0.1955332 2.3167051 46 In 2.3738630 -0.1498916 0.3111931 -0.3552990 2.0011347 0.1085563 0.3379289 0.1955332 2.3167051 47 In 2.0011347 0.1085563 -0.3552990 0.1955332 2.3167051 0.3379289 -0.1498916 0.3111931 2.3738630 48 In 2.3167051 0.3379289 0.1955332 0.3111931 2.3738630 -0.1498916 0.1085563 -0.3552990 2.0011347 49 In 2.3167051 0.3379289 -0.1955332 0.3111931 2.3738630 0.1498916 -0.1085563 0.3552990 2.0011347 50 In 2.3167051 -0.3379289 0.1955332 -0.3111931 2.3738630 0.1498916 0.1085563 0.3552990 2.0011347 51 In 2.3167051 -0.3379289 -0.1955332 -0.3111931 2.3738630 -0.1498916 -0.1085563 -0.3552990 2.0011347 52 In 2.3738630 0.1498916 -0.3111931 0.3552990 2.0011347 0.1085563 -0.3379289 0.1955332 2.3167051 53 In 2.0011347 -0.1085563 -0.3552990 -0.1955332 2.3167051 -0.3379289 -0.1498916 -0.3111931 2.3738630 54 In 2.0011347 0.1085563 0.3552990 0.1955332 2.3167051 -0.3379289 0.1498916 -0.3111931 2.3738630 55 In 2.3738630 0.1498916 0.3111931 0.3552990 2.0011347 -0.1085563 0.3379289 -0.1955332 2.3167051 56 In 2.0011347 -0.1085563 0.3552990 -0.1955332 2.3167051 0.3379289 0.1498916 0.3111931 2.3738630 57 In 2.3738630 -0.1498916 -0.3111931 -0.3552990 2.0011347 -0.1085563 -0.3379289 -0.1955332 2.3167051 58 In 2.3738630 -0.1498916 0.3111931 -0.3552990 2.0011347 0.1085563 0.3379289 0.1955332 2.3167051 59 In 2.0011347 0.1085563 -0.3552990 0.1955332 2.3167051 0.3379289 -0.1498916 0.3111931 2.3738630 60 In 2.3167051 0.3379289 0.1955332 0.3111931 2.3738630 -0.1498916 0.1085563 -0.3552990 2.0011347 61 In 3.5914458 -0.1971323 -0.0770808 -0.0770808 3.5914458 -0.1971323 -0.1971323 -0.0770808 3.5914458 62 In 3.5914458 0.1971323 -0.0770808 0.0770808 3.5914458 0.1971323 -0.1971323 0.0770808 3.5914458 63 In 3.5914458 0.1971323 0.0770808 0.0770808 3.5914458 -0.1971323 0.1971323 -0.0770808 3.5914458 64 In 3.5914458 -0.1971323 0.0770808 -0.0770808 3.5914458 0.1971323 0.1971323 0.0770808 3.5914458 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) 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 ... [ 4 4 4 ] 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: 0.35, Number of G-points: 305, Lambda: 0.09 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/11) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 11 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.641 ( 0.000 0.000 0.000) 0.000 0.641 ( 0.000 0.000 0.000) 0.000 0.801 ( 0.000 0.000 0.000) 0.000 0.801 ( 0.000 0.000 0.000) 0.000 0.801 ( 0.000 0.000 0.000) 0.000 0.822 ( 0.000 0.000 0.000) 0.000 0.822 ( 0.000 0.000 0.000) 0.000 0.822 ( 0.000 0.000 0.000) 0.000 0.848 ( 0.000 0.000 0.000) 0.000 0.848 ( 0.000 0.000 0.000) 0.000 0.901 ( 0.000 0.000 0.000) 0.000 0.901 ( 0.000 0.000 0.000) 0.000 0.901 ( 0.000 0.000 0.000) 0.000 0.966 ( 0.000 0.000 0.000) 0.000 0.966 ( 0.000 0.000 0.000) 0.000 0.966 ( 0.000 0.000 0.000) 0.000 1.037 ( 0.000 0.000 0.000) 0.000 1.037 ( 0.000 0.000 0.000) 0.000 1.037 ( 0.000 0.000 0.000) 0.000 1.037 ( 0.000 0.000 0.000) 0.000 1.037 ( 0.000 0.000 0.000) 0.000 1.048 ( 0.000 0.000 0.000) 0.000 1.052 ( 0.000 0.000 0.000) 0.000 1.052 ( 0.000 0.000 0.000) 0.000 1.052 ( 0.000 0.000 0.000) 0.000 1.119 ( 0.000 0.000 0.000) 0.000 1.160 ( 0.000 0.000 0.000) 0.000 1.160 ( 0.000 0.000 0.000) 0.000 1.160 ( 0.000 0.000 0.000) 0.000 1.197 ( 0.000 0.000 0.000) 0.000 1.197 ( 0.000 0.000 0.000) 0.000 1.197 ( 0.000 0.000 0.000) 0.000 1.205 ( 0.000 0.000 0.000) 0.000 1.205 ( 0.000 0.000 0.000) 0.000 1.222 ( 0.000 0.000 0.000) 0.000 1.222 ( 0.000 0.000 0.000) 0.000 1.222 ( 0.000 0.000 0.000) 0.000 1.270 ( 0.000 0.000 0.000) 0.000 1.284 ( 0.000 0.000 0.000) 0.000 1.284 ( 0.000 0.000 0.000) 0.000 1.288 ( 0.000 0.000 0.000) 0.000 1.288 ( 0.000 0.000 0.000) 0.000 1.288 ( 0.000 0.000 0.000) 0.000 1.391 ( 0.000 0.000 0.000) 0.000 1.391 ( 0.000 0.000 0.000) 0.000 1.391 ( 0.000 0.000 0.000) 0.000 1.436 ( 0.000 0.000 0.000) 0.000 1.436 ( 0.000 0.000 0.000) 0.000 1.436 ( 0.000 0.000 0.000) 0.000 1.537 ( 0.000 0.000 0.000) 0.000 1.537 ( 0.000 0.000 0.000) 0.000 1.537 ( 0.000 0.000 0.000) 0.000 1.563 ( 0.000 0.000 0.000) 0.000 1.683 ( 0.000 0.000 0.000) 0.000 1.683 ( 0.000 0.000 0.000) 0.000 1.825 ( 0.000 0.000 0.000) 0.000 1.825 ( 0.000 0.000 0.000) 0.000 1.825 ( 0.000 0.000 0.000) 0.000 1.873 ( 0.000 0.000 0.000) 0.000 1.873 ( 0.000 0.000 0.000) 0.000 1.873 ( 0.000 0.000 0.000) 0.000 1.932 ( 0.000 0.000 0.000) 0.000 1.932 ( 0.000 0.000 0.000) 0.000 1.932 ( 0.000 0.000 0.000) 0.000 1.963 ( 0.000 0.000 0.000) 0.000 2.110 ( 0.000 0.000 0.000) 0.000 2.110 ( 0.000 0.000 0.000) 0.000 2.110 ( 0.000 0.000 0.000) 0.000 2.137 ( 0.000 0.000 0.000) 0.000 2.143 ( 0.000 0.000 0.000) 0.000 2.143 ( 0.000 0.000 0.000) 0.000 2.143 ( 0.000 0.000 0.000) 0.000 2.251 ( 0.000 0.000 0.000) 0.000 2.251 ( 0.000 0.000 0.000) 0.000 2.251 ( 0.000 0.000 0.000) 0.000 2.254 ( 0.000 0.000 0.000) 0.000 2.284 ( 0.000 0.000 0.000) 0.000 2.284 ( 0.000 0.000 0.000) 0.000 2.411 ( 0.000 0.000 0.000) 0.000 2.411 ( 0.000 0.000 0.000) 0.000 2.411 ( 0.000 0.000 0.000) 0.000 2.588 ( 0.000 0.000 0.000) 0.000 2.588 ( 0.000 0.000 0.000) 0.000 2.599 ( 0.000 0.000 0.000) 0.000 2.599 ( 0.000 0.000 0.000) 0.000 2.599 ( 0.000 0.000 0.000) 0.000 2.697 ( 0.000 0.000 0.000) 0.000 2.697 ( 0.000 0.000 0.000) 0.000 2.716 ( 0.000 0.000 0.000) 0.000 2.716 ( 0.000 0.000 0.000) 0.000 2.716 ( 0.000 0.000 0.000) 0.000 2.761 ( 0.000 0.000 0.000) 0.000 2.761 ( 0.000 0.000 0.000) 0.000 2.761 ( 0.000 0.000 0.000) 0.000 2.839 ( 0.000 0.000 0.000) 0.000 2.839 ( 0.000 0.000 0.000) 0.000 2.839 ( 0.000 0.000 0.000) 0.000 2.871 ( 0.000 0.000 0.000) 0.000 2.871 ( 0.000 0.000 0.000) 0.000 2.871 ( 0.000 0.000 0.000) 0.000 2.894 ( 0.000 0.000 0.000) 0.000 2.947 ( 0.000 0.000 0.000) 0.000 2.947 ( 0.000 0.000 0.000) 0.000 2.947 ( 0.000 0.000 0.000) 0.000 2.997 ( 0.000 0.000 0.000) 0.000 2.997 ( 0.000 0.000 0.000) 0.000 3.064 ( 0.000 0.000 0.000) 0.000 3.064 ( 0.000 0.000 0.000) 0.000 3.064 ( 0.000 0.000 0.000) 0.000 3.145 ( 0.000 0.000 0.000) 0.000 3.145 ( 0.000 0.000 0.000) 0.000 3.224 ( 0.000 0.000 0.000) 0.000 3.224 ( 0.000 0.000 0.000) 0.000 3.224 ( 0.000 0.000 0.000) 0.000 3.359 ( 0.000 0.000 0.000) 0.000 3.412 ( 0.000 0.000 0.000) 0.000 3.412 ( 0.000 0.000 0.000) 0.000 3.412 ( 0.000 0.000 0.000) 0.000 3.457 ( 0.000 0.000 0.000) 0.000 3.457 ( 0.000 0.000 0.000) 0.000 3.457 ( 0.000 0.000 0.000) 0.000 3.598 ( 0.000 0.000 0.000) 0.000 3.598 ( 0.000 0.000 0.000) 0.000 3.598 ( 0.000 0.000 0.000) 0.000 3.621 ( 0.000 0.000 0.000) 0.000 3.621 ( 0.000 0.000 0.000) 0.000 3.623 ( 0.000 0.000 0.000) 0.000 3.623 ( 0.000 0.000 0.000) 0.000 3.623 ( 0.000 0.000 0.000) 0.000 3.623 ( 0.000 0.000 0.000) 0.000 3.708 ( 0.000 0.000 0.000) 0.000 3.796 ( 0.000 0.000 0.000) 0.000 3.796 ( 0.000 0.000 0.000) 0.000 3.796 ( 0.000 0.000 0.000) 0.000 3.818 ( 0.000 0.000 0.000) 0.000 3.818 ( 0.000 0.000 0.000) 0.000 3.818 ( 0.000 0.000 0.000) 0.000 3.906 ( 0.000 0.000 0.000) 0.000 3.906 ( 0.000 0.000 0.000) 0.000 3.923 ( 0.000 0.000 0.000) 0.000 3.923 ( 0.000 0.000 0.000) 0.000 3.923 ( 0.000 0.000 0.000) 0.000 3.990 ( 0.000 0.000 0.000) 0.000 4.230 ( 0.000 0.000 0.000) 0.000 4.288 ( 0.000 0.000 0.000) 0.000 4.288 ( 0.000 0.000 0.000) 0.000 4.288 ( 0.000 0.000 0.000) 0.000 4.295 ( 0.000 0.000 0.000) 0.000 4.295 ( 0.000 0.000 0.000) 0.000 4.295 ( 0.000 0.000 0.000) 0.000 4.530 ( 0.000 0.000 0.000) 0.000 4.530 ( 0.000 0.000 0.000) 0.000 4.530 ( 0.000 0.000 0.000) 0.000 4.611 ( 0.000 0.000 0.000) 0.000 4.611 ( 0.000 0.000 0.000) 0.000 4.710 ( 0.000 0.000 0.000) 0.000 4.710 ( 0.000 0.000 0.000) 0.000 4.710 ( 0.000 0.000 0.000) 0.000 4.953 ( 0.000 0.000 0.000) 0.000 4.953 ( 0.000 0.000 0.000) 0.000 4.953 ( 0.000 0.000 0.000) 0.000 5.101 ( 0.000 0.000 0.000) 0.000 5.101 ( 0.000 0.000 0.000) 0.000 5.101 ( 0.000 0.000 0.000) 0.000 5.348 ( 0.000 0.000 0.000) 0.000 5.348 ( 0.000 0.000 0.000) 0.000 5.382 ( 0.000 0.000 0.000) 0.000 5.382 ( 0.000 0.000 0.000) 0.000 5.382 ( 0.000 0.000 0.000) 0.000 5.406 ( 0.000 0.000 0.000) 0.000 5.527 ( 0.000 0.000 0.000) 0.000 5.527 ( 0.000 0.000 0.000) 0.000 5.527 ( 0.000 0.000 0.000) 0.000 6.924 ( 0.000 0.000 0.000) 0.000 6.940 ( 0.000 0.000 0.000) 0.000 6.940 ( 0.000 0.000 0.000) 0.000 6.940 ( 0.000 0.000 0.000) 0.000 7.173 ( 0.000 0.000 0.000) 0.000 7.173 ( 0.000 0.000 0.000) 0.000 7.223 ( 0.000 0.000 0.000) 0.000 7.223 ( 0.000 0.000 0.000) 0.000 7.223 ( 0.000 0.000 0.000) 0.000 7.332 ( 0.000 0.000 0.000) 0.000 7.332 ( 0.000 0.000 0.000) 0.000 7.332 ( 0.000 0.000 0.000) 0.000 7.530 ( 0.000 0.000 0.000) 0.000 7.565 ( 0.000 0.000 0.000) 0.000 7.565 ( 0.000 0.000 0.000) 0.000 7.565 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/11) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.275 ( 12.414 0.000 0.000) 12.414 0.278 ( 12.645 0.000 0.000) 12.645 0.454 ( 17.701 0.000 0.000) 17.701 0.625 ( -1.634 0.000 0.000) 1.634 0.670 ( 2.395 0.000 0.000) 2.395 0.702 ( -7.710 0.000 0.000) 7.710 0.757 ( -3.835 0.000 0.000) 3.835 0.771 ( -2.510 0.000 0.000) 2.510 0.776 ( -4.217 0.000 0.000) 4.217 0.798 ( -1.540 0.000 0.000) 1.540 0.837 ( 1.157 0.000 0.000) 1.157 0.851 ( 1.452 0.000 0.000) 1.452 0.887 ( -2.560 0.000 0.000) 2.560 0.900 ( 0.595 0.000 0.000) 0.595 0.900 ( -4.470 0.000 0.000) 4.470 0.918 ( 1.032 0.000 0.000) 1.032 0.937 ( 1.796 0.000 0.000) 1.796 0.952 ( -0.490 0.000 0.000) 0.490 0.974 ( 0.857 0.000 0.000) 0.857 0.984 ( -1.221 0.000 0.000) 1.221 1.028 ( -0.170 0.000 0.000) 0.170 1.030 ( -0.879 0.000 0.000) 0.879 1.044 ( -1.185 0.000 0.000) 1.185 1.048 ( 0.385 0.000 0.000) 0.385 1.060 ( 1.838 0.000 0.000) 1.838 1.062 ( -3.955 0.000 0.000) 3.955 1.072 ( 2.482 0.000 0.000) 2.482 1.074 ( 0.290 0.000 0.000) 0.290 1.113 ( -0.882 0.000 0.000) 0.882 1.126 ( -0.276 0.000 0.000) 0.276 1.139 ( 0.763 0.000 0.000) 0.763 1.143 ( -3.679 0.000 0.000) 3.679 1.149 ( -2.384 0.000 0.000) 2.384 1.156 ( -0.380 0.000 0.000) 0.380 1.179 ( -1.380 0.000 0.000) 1.380 1.203 ( -1.224 0.000 0.000) 1.224 1.211 ( 1.070 0.000 0.000) 1.070 1.232 ( 1.879 0.000 0.000) 1.879 1.247 ( 0.849 0.000 0.000) 0.849 1.266 ( -1.067 0.000 0.000) 1.067 1.280 ( -0.645 0.000 0.000) 0.645 1.303 ( -1.425 0.000 0.000) 1.425 1.303 ( -0.866 0.000 0.000) 0.866 1.319 ( 4.147 0.000 0.000) 4.147 1.322 ( 0.294 0.000 0.000) 0.294 1.363 ( -1.146 0.000 0.000) 1.146 1.363 ( 5.938 0.000 0.000) 5.938 1.403 ( -1.991 0.000 0.000) 1.991 1.407 ( 2.216 0.000 0.000) 2.216 1.426 ( -1.133 0.000 0.000) 1.133 1.440 ( -0.149 0.000 0.000) 0.149 1.446 ( -6.168 0.000 0.000) 6.168 1.485 ( -3.163 0.000 0.000) 3.163 1.510 ( -2.778 0.000 0.000) 2.778 1.520 ( 0.036 0.000 0.000) 0.036 1.607 ( 3.089 0.000 0.000) 3.089 1.684 ( 0.480 0.000 0.000) 0.480 1.695 ( -7.763 0.000 0.000) 7.763 1.720 ( 2.074 0.000 0.000) 2.074 1.735 ( -7.601 0.000 0.000) 7.601 1.820 ( -3.030 0.000 0.000) 3.030 1.829 ( 0.019 0.000 0.000) 0.019 1.840 ( -1.585 0.000 0.000) 1.585 1.842 ( -1.229 0.000 0.000) 1.229 1.903 ( -3.845 0.000 0.000) 3.845 1.932 ( -3.911 0.000 0.000) 3.911 1.958 ( 2.480 0.000 0.000) 2.480 1.984 ( 4.441 0.000 0.000) 4.441 2.054 ( -3.247 0.000 0.000) 3.247 2.098 ( -0.919 0.000 0.000) 0.919 2.120 ( -1.632 0.000 0.000) 1.632 2.121 ( -1.227 0.000 0.000) 1.227 2.165 ( 1.402 0.000 0.000) 1.402 2.190 ( 3.610 0.000 0.000) 3.610 2.230 ( 1.271 0.000 0.000) 1.271 2.252 ( 4.280 0.000 0.000) 4.280 2.256 ( 0.423 0.000 0.000) 0.423 2.271 ( -0.915 0.000 0.000) 0.915 2.272 ( 1.937 0.000 0.000) 1.937 2.291 ( 0.421 0.000 0.000) 0.421 2.409 ( 0.025 0.000 0.000) 0.025 2.415 ( -0.018 0.000 0.000) 0.018 2.430 ( 1.305 0.000 0.000) 1.305 2.454 ( -0.413 0.000 0.000) 0.413 2.589 ( -0.152 0.000 0.000) 0.152 2.593 ( 0.606 0.000 0.000) 0.606 2.604 ( 0.452 0.000 0.000) 0.452 2.623 ( 2.631 0.000 0.000) 2.631 2.667 ( -2.408 0.000 0.000) 2.408 2.681 ( -1.280 0.000 0.000) 1.280 2.701 ( -1.282 0.000 0.000) 1.282 2.705 ( -1.400 0.000 0.000) 1.400 2.717 ( 2.527 0.000 0.000) 2.527 2.789 ( 1.390 0.000 0.000) 1.390 2.794 ( 0.442 0.000 0.000) 0.442 2.801 ( -0.621 0.000 0.000) 0.621 2.809 ( 0.224 0.000 0.000) 0.224 2.812 ( 3.077 0.000 0.000) 3.077 2.837 ( -2.106 0.000 0.000) 2.106 2.848 ( 0.353 0.000 0.000) 0.353 2.849 ( 1.978 0.000 0.000) 1.978 2.868 ( 1.372 0.000 0.000) 1.372 2.896 ( -0.183 0.000 0.000) 0.183 2.927 ( 2.531 0.000 0.000) 2.531 2.945 ( -0.003 0.000 0.000) 0.003 2.965 ( 2.724 0.000 0.000) 2.724 2.995 ( -0.008 0.000 0.000) 0.008 3.013 ( -1.494 0.000 0.000) 1.494 3.037 ( 2.968 0.000 0.000) 2.968 3.069 ( 0.562 0.000 0.000) 0.562 3.081 ( 1.193 0.000 0.000) 1.193 3.111 ( 1.781 0.000 0.000) 1.781 3.181 ( 3.034 0.000 0.000) 3.034 3.206 ( 4.111 0.000 0.000) 4.111 3.239 ( 1.204 0.000 0.000) 1.204 3.250 ( 2.402 0.000 0.000) 2.402 3.335 ( 0.349 0.000 0.000) 0.349 3.359 ( -3.950 0.000 0.000) 3.950 3.387 ( 0.623 0.000 0.000) 0.623 3.430 ( 3.082 0.000 0.000) 3.082 3.438 ( -1.786 0.000 0.000) 1.786 3.440 ( -4.043 0.000 0.000) 4.043 3.456 ( -1.841 0.000 0.000) 1.841 3.498 ( -4.328 0.000 0.000) 4.328 3.557 ( -2.404 0.000 0.000) 2.404 3.570 ( 0.138 0.000 0.000) 0.138 3.577 ( -0.408 0.000 0.000) 0.408 3.617 ( -1.717 0.000 0.000) 1.717 3.633 ( -1.644 0.000 0.000) 1.644 3.664 ( 3.324 0.000 0.000) 3.324 3.681 ( -0.148 0.000 0.000) 0.148 3.682 ( 3.990 0.000 0.000) 3.990 3.735 ( 1.849 0.000 0.000) 1.849 3.751 ( 0.159 0.000 0.000) 0.159 3.756 ( -1.934 0.000 0.000) 1.934 3.765 ( -1.136 0.000 0.000) 1.136 3.808 ( -0.880 0.000 0.000) 0.880 3.842 ( -1.673 0.000 0.000) 1.673 3.875 ( 4.924 0.000 0.000) 4.924 3.910 ( 5.612 0.000 0.000) 5.612 3.925 ( 0.500 0.000 0.000) 0.500 3.927 ( 1.398 0.000 0.000) 1.398 3.989 ( 4.143 0.000 0.000) 4.143 3.999 ( 0.937 0.000 0.000) 0.937 4.038 ( 7.378 0.000 0.000) 7.378 4.262 ( -2.396 0.000 0.000) 2.396 4.267 ( 3.253 0.000 0.000) 3.253 4.287 ( 0.742 0.000 0.000) 0.742 4.289 ( -1.093 0.000 0.000) 1.093 4.295 ( -0.798 0.000 0.000) 0.798 4.313 ( 2.625 0.000 0.000) 2.625 4.325 ( 2.128 0.000 0.000) 2.128 4.484 ( -3.976 0.000 0.000) 3.976 4.485 ( -3.503 0.000 0.000) 3.503 4.523 ( 1.175 0.000 0.000) 1.175 4.570 ( -2.441 0.000 0.000) 2.441 4.633 ( 0.737 0.000 0.000) 0.737 4.682 ( -0.217 0.000 0.000) 0.217 4.691 ( -3.058 0.000 0.000) 3.058 4.696 ( -1.220 0.000 0.000) 1.220 4.943 ( -0.796 0.000 0.000) 0.796 4.954 ( 0.278 0.000 0.000) 0.278 4.969 ( 0.797 0.000 0.000) 0.797 5.002 ( -1.432 0.000 0.000) 1.432 5.074 ( 0.172 0.000 0.000) 0.172 5.100 ( 0.037 0.000 0.000) 0.037 5.171 ( -3.037 0.000 0.000) 3.037 5.324 ( -5.539 0.000 0.000) 5.539 5.353 ( 0.505 0.000 0.000) 0.505 5.372 ( 2.009 0.000 0.000) 2.009 5.379 ( -0.340 0.000 0.000) 0.340 5.407 ( 0.588 0.000 0.000) 0.588 5.415 ( 1.946 0.000 0.000) 1.946 5.494 ( -2.807 0.000 0.000) 2.807 5.505 ( -1.688 0.000 0.000) 1.688 5.507 ( -1.495 0.000 0.000) 1.495 6.928 ( 0.330 0.000 0.000) 0.330 6.939 ( -0.128 0.000 0.000) 0.128 6.954 ( 1.190 0.000 0.000) 1.190 7.013 ( -1.014 0.000 0.000) 1.014 7.182 ( 0.793 0.000 0.000) 0.793 7.190 ( 1.587 0.000 0.000) 1.587 7.217 ( -0.569 0.000 0.000) 0.569 7.233 ( 0.854 0.000 0.000) 0.854 7.277 ( -0.896 0.000 0.000) 0.896 7.302 ( -2.631 0.000 0.000) 2.631 7.348 ( 1.589 0.000 0.000) 1.589 7.470 ( -3.024 0.000 0.000) 3.024 7.546 ( 0.816 0.000 0.000) 0.816 7.565 ( -0.041 0.000 0.000) 0.041 7.569 ( 0.327 0.000 0.000) 0.327 7.569 ( 0.342 0.000 0.000) 0.342 ======================= Grid point 2 (3/11) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.513 ( -10.179 0.000 0.000) 10.179 0.513 ( 10.179 0.000 0.000) 10.179 0.519 ( -9.594 0.000 0.000) 9.594 0.519 ( 9.594 0.000 0.000) 9.594 0.690 ( -4.987 0.000 0.000) 4.987 0.690 ( -0.252 0.000 0.000) 0.252 0.690 ( 0.252 0.000 0.000) 0.252 0.690 ( 4.987 0.000 0.000) 4.987 0.760 ( -3.000 0.000 0.000) 3.000 0.760 ( 3.000 0.000 0.000) 3.000 0.843 ( -0.898 0.000 0.000) 0.898 0.843 ( 0.898 0.000 0.000) 0.898 0.863 ( -1.151 0.000 0.000) 1.151 0.863 ( 1.151 0.000 0.000) 1.151 0.925 ( -1.004 0.000 0.000) 1.004 0.925 ( 1.004 0.000 0.000) 1.004 0.954 ( -0.654 0.000 0.000) 0.654 0.954 ( 0.654 0.000 0.000) 0.654 0.956 ( -1.818 0.000 0.000) 1.818 0.956 ( 1.818 0.000 0.000) 1.818 1.023 ( -0.173 0.000 0.000) 0.173 1.023 ( 0.173 0.000 0.000) 0.173 1.028 ( -1.006 0.000 0.000) 1.006 1.028 ( 1.006 0.000 0.000) 1.006 1.069 ( -0.022 0.000 0.000) 0.022 1.069 ( 0.022 0.000 0.000) 0.022 1.070 ( -1.718 0.000 0.000) 1.718 1.070 ( 1.718 0.000 0.000) 1.718 1.133 ( -2.201 0.000 0.000) 2.201 1.133 ( 2.201 0.000 0.000) 2.201 1.137 ( -3.312 0.000 0.000) 3.312 1.137 ( 3.312 0.000 0.000) 3.312 1.155 ( -0.049 0.000 0.000) 0.049 1.155 ( 0.049 0.000 0.000) 0.049 1.190 ( -5.700 0.000 0.000) 5.700 1.190 ( 5.700 0.000 0.000) 5.700 1.222 ( -2.973 0.000 0.000) 2.973 1.222 ( 2.973 0.000 0.000) 2.973 1.247 ( -1.690 0.000 0.000) 1.690 1.247 ( 1.690 0.000 0.000) 1.690 1.282 ( -2.601 0.000 0.000) 2.601 1.282 ( 2.601 0.000 0.000) 2.601 1.284 ( -0.720 0.000 0.000) 0.720 1.284 ( 0.720 0.000 0.000) 0.720 1.364 ( -0.590 0.000 0.000) 0.590 1.364 ( 0.590 0.000 0.000) 0.590 1.374 ( -0.765 0.000 0.000) 0.765 1.374 ( 0.765 0.000 0.000) 0.765 1.393 ( -2.884 0.000 0.000) 2.884 1.393 ( 2.884 0.000 0.000) 2.884 1.451 ( -0.524 0.000 0.000) 0.524 1.451 ( 0.524 0.000 0.000) 0.524 1.461 ( -0.962 0.000 0.000) 0.962 1.461 ( 0.962 0.000 0.000) 0.962 1.580 ( -5.643 0.000 0.000) 5.643 1.580 ( 5.643 0.000 0.000) 5.643 1.634 ( -0.573 0.000 0.000) 0.573 1.634 ( 0.573 0.000 0.000) 0.573 1.745 ( -4.187 0.000 0.000) 4.187 1.745 ( 4.187 0.000 0.000) 4.187 1.790 ( -5.466 0.000 0.000) 5.466 1.790 ( 5.466 0.000 0.000) 5.466 1.815 ( -1.422 0.000 0.000) 1.422 1.815 ( 1.422 0.000 0.000) 1.422 1.864 ( -1.546 0.000 0.000) 1.546 1.864 ( 1.546 0.000 0.000) 1.546 2.012 ( -1.492 0.000 0.000) 1.492 2.012 ( 1.492 0.000 0.000) 1.492 2.076 ( -3.402 0.000 0.000) 3.402 2.076 ( 3.402 0.000 0.000) 3.402 2.079 ( -0.884 0.000 0.000) 0.884 2.079 ( 0.884 0.000 0.000) 0.884 2.199 ( -1.897 0.000 0.000) 1.897 2.199 ( 1.897 0.000 0.000) 1.897 2.250 ( -1.422 0.000 0.000) 1.422 2.250 ( 1.422 0.000 0.000) 1.422 2.283 ( -1.600 0.000 0.000) 1.600 2.283 ( 1.600 0.000 0.000) 1.600 2.312 ( -0.561 0.000 0.000) 0.561 2.312 ( 0.561 0.000 0.000) 0.561 2.424 ( -1.534 0.000 0.000) 1.534 2.424 ( 1.534 0.000 0.000) 1.534 2.428 ( -1.298 0.000 0.000) 1.298 2.428 ( 1.298 0.000 0.000) 1.298 2.601 ( -0.481 0.000 0.000) 0.481 2.601 ( 0.481 0.000 0.000) 0.481 2.621 ( -1.318 0.000 0.000) 1.318 2.621 ( 1.318 0.000 0.000) 1.318 2.667 ( -1.742 0.000 0.000) 1.742 2.667 ( 1.742 0.000 0.000) 1.742 2.669 ( -0.763 0.000 0.000) 0.763 2.669 ( 0.763 0.000 0.000) 0.763 2.778 ( -2.418 0.000 0.000) 2.418 2.778 ( 2.418 0.000 0.000) 2.418 2.805 ( -0.283 0.000 0.000) 0.283 2.805 ( 0.283 0.000 0.000) 0.283 2.827 ( -2.551 0.000 0.000) 2.551 2.827 ( 2.551 0.000 0.000) 2.551 2.828 ( -1.925 0.000 0.000) 1.925 2.828 ( 1.925 0.000 0.000) 1.925 2.875 ( -1.884 0.000 0.000) 1.884 2.875 ( 1.884 0.000 0.000) 1.884 2.927 ( -1.177 0.000 0.000) 1.177 2.927 ( 1.177 0.000 0.000) 1.177 2.969 ( -2.234 0.000 0.000) 2.234 2.969 ( 2.234 0.000 0.000) 2.234 3.016 ( -0.945 0.000 0.000) 0.945 3.016 ( 0.945 0.000 0.000) 0.945 3.087 ( -1.985 0.000 0.000) 1.985 3.087 ( 1.985 0.000 0.000) 1.985 3.087 ( -0.805 0.000 0.000) 0.805 3.087 ( 0.805 0.000 0.000) 0.805 3.253 ( -1.216 0.000 0.000) 1.216 3.253 ( 1.216 0.000 0.000) 1.216 3.269 ( -3.705 0.000 0.000) 3.705 3.269 ( 3.705 0.000 0.000) 3.705 3.330 ( -4.276 0.000 0.000) 4.276 3.330 ( 4.276 0.000 0.000) 4.276 3.393 ( -2.917 0.000 0.000) 2.917 3.393 ( 2.917 0.000 0.000) 2.917 3.427 ( -1.547 0.000 0.000) 1.547 3.427 ( 1.547 0.000 0.000) 1.547 3.471 ( -5.619 0.000 0.000) 5.619 3.471 ( 5.619 0.000 0.000) 5.619 3.557 ( -7.865 0.000 0.000) 7.865 3.557 ( 7.865 0.000 0.000) 7.865 3.584 ( -0.889 0.000 0.000) 0.889 3.584 ( 0.889 0.000 0.000) 0.889 3.589 ( -1.440 0.000 0.000) 1.440 3.589 ( 1.440 0.000 0.000) 1.440 3.731 ( -1.898 0.000 0.000) 1.898 3.731 ( 1.898 0.000 0.000) 1.898 3.744 ( -1.134 0.000 0.000) 1.134 3.744 ( 1.134 0.000 0.000) 1.134 3.768 ( -0.373 0.000 0.000) 0.373 3.768 ( 0.373 0.000 0.000) 0.373 3.803 ( -1.533 0.000 0.000) 1.533 3.803 ( 1.533 0.000 0.000) 1.533 3.939 ( -0.376 0.000 0.000) 0.376 3.939 ( 0.376 0.000 0.000) 0.376 3.991 ( -2.408 0.000 0.000) 2.408 3.991 ( 2.408 0.000 0.000) 2.408 4.004 ( -0.070 0.000 0.000) 0.070 4.004 ( 0.070 0.000 0.000) 0.070 4.179 ( -5.545 0.000 0.000) 5.545 4.179 ( 5.545 0.000 0.000) 5.545 4.258 ( -0.154 0.000 0.000) 0.154 4.258 ( 0.154 0.000 0.000) 0.154 4.339 ( -1.915 0.000 0.000) 1.915 4.339 ( 1.915 0.000 0.000) 1.915 4.377 ( -6.110 0.000 0.000) 6.110 4.377 ( 6.110 0.000 0.000) 6.110 4.385 ( -4.524 0.000 0.000) 4.524 4.385 ( 4.524 0.000 0.000) 4.524 4.572 ( -0.218 0.000 0.000) 0.218 4.572 ( 0.218 0.000 0.000) 0.218 4.618 ( -0.185 0.000 0.000) 0.185 4.618 ( 0.185 0.000 0.000) 0.185 4.678 ( -0.146 0.000 0.000) 0.146 4.678 ( 0.146 0.000 0.000) 0.146 4.944 ( -1.422 0.000 0.000) 1.422 4.944 ( 1.422 0.000 0.000) 1.422 4.970 ( -1.274 0.000 0.000) 1.274 4.970 ( 1.274 0.000 0.000) 1.274 5.115 ( -1.713 0.000 0.000) 1.713 5.115 ( 1.713 0.000 0.000) 1.713 5.177 ( -7.519 0.000 0.000) 7.519 5.177 ( 7.519 0.000 0.000) 7.519 5.367 ( -0.740 0.000 0.000) 0.740 5.367 ( 0.740 0.000 0.000) 0.740 5.427 ( -3.169 0.000 0.000) 3.169 5.427 ( 3.169 0.000 0.000) 3.169 5.428 ( -0.894 0.000 0.000) 0.894 5.428 ( 0.894 0.000 0.000) 0.894 5.484 ( -0.257 0.000 0.000) 0.257 5.484 ( 0.257 0.000 0.000) 0.257 6.935 ( -0.300 0.000 0.000) 0.300 6.935 ( 0.300 0.000 0.000) 0.300 6.985 ( -1.574 0.000 0.000) 1.574 6.985 ( 1.574 0.000 0.000) 1.574 7.201 ( -0.880 0.000 0.000) 0.880 7.201 ( 0.880 0.000 0.000) 0.880 7.239 ( -2.955 0.000 0.000) 2.955 7.239 ( 2.955 0.000 0.000) 2.955 7.255 ( -1.121 0.000 0.000) 1.121 7.255 ( 1.121 0.000 0.000) 1.121 7.400 ( -3.238 0.000 0.000) 3.238 7.400 ( 3.238 0.000 0.000) 3.238 7.560 ( -0.483 0.000 0.000) 0.483 7.560 ( 0.483 0.000 0.000) 0.483 7.574 ( -0.022 0.000 0.000) 0.022 7.574 ( 0.022 0.000 0.000) 0.022 ======================= Grid point 6 (4/11) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.309 ( 6.134 6.061 0.000) 8.623 0.378 ( 7.583 8.020 0.000) 11.037 0.616 ( 1.839 -1.165 0.000) 2.177 0.625 ( -1.639 -0.383 0.000) 1.683 0.630 ( 3.267 2.822 0.000) 4.317 0.667 ( 0.653 0.352 0.000) 0.742 0.714 ( -4.710 -3.105 0.000) 5.641 0.740 ( -4.398 0.404 0.000) 4.416 0.752 ( -0.544 -3.014 0.000) 3.062 0.796 ( -2.855 0.516 0.000) 2.901 0.815 ( -0.019 -1.828 0.000) 1.828 0.857 ( -0.132 -3.698 0.000) 3.700 0.873 ( -1.462 2.414 0.000) 2.822 0.875 ( 0.876 -0.905 0.000) 1.259 0.886 ( -0.718 -3.612 0.000) 3.682 0.901 ( -3.101 1.396 0.000) 3.401 0.932 ( 0.692 0.414 0.000) 0.807 0.934 ( -0.688 -0.557 0.000) 0.885 0.977 ( -0.530 -1.869 0.000) 1.943 0.990 ( 0.688 1.924 0.000) 2.043 1.015 ( -0.242 -0.743 0.000) 0.781 1.024 ( 0.798 -1.884 0.000) 2.046 1.032 ( 0.893 -1.035 0.000) 1.367 1.034 ( -1.639 -0.770 0.000) 1.811 1.046 ( -0.859 0.495 0.000) 0.991 1.069 ( -0.109 -1.652 0.000) 1.655 1.073 ( -0.907 -1.197 0.000) 1.502 1.079 ( -1.150 -2.108 0.000) 2.401 1.090 ( 0.350 2.542 0.000) 2.566 1.095 ( -3.193 -1.707 0.000) 3.621 1.117 ( -2.639 -2.535 0.000) 3.660 1.136 ( -2.200 1.162 0.000) 2.488 1.155 ( -0.356 -0.771 0.000) 0.849 1.165 ( 0.952 0.268 0.000) 0.989 1.188 ( -1.111 -0.500 0.000) 1.219 1.188 ( -1.176 0.149 0.000) 1.185 1.207 ( 0.163 -0.494 0.000) 0.520 1.209 ( 2.200 0.957 0.000) 2.399 1.246 ( -3.403 -3.617 0.000) 4.966 1.258 ( 1.583 -3.478 0.000) 3.821 1.281 ( -0.144 -1.186 0.000) 1.194 1.302 ( 0.830 -0.015 0.000) 0.830 1.313 ( 1.561 1.929 0.000) 2.482 1.338 ( -0.954 2.977 0.000) 3.126 1.341 ( -0.894 -3.239 0.000) 3.360 1.365 ( -2.717 -1.509 0.000) 3.108 1.388 ( 0.520 3.715 0.000) 3.751 1.403 ( -0.579 -0.856 0.000) 1.034 1.404 ( 2.397 2.535 0.000) 3.489 1.422 ( 1.160 -0.756 0.000) 1.385 1.434 ( -0.561 0.727 0.000) 0.918 1.447 ( -0.935 -1.198 0.000) 1.520 1.484 ( 0.262 0.421 0.000) 0.496 1.510 ( 2.401 -1.340 0.000) 2.750 1.512 ( -0.296 1.622 0.000) 1.649 1.584 ( -3.003 -0.917 0.000) 3.139 1.643 ( 2.289 1.983 0.000) 3.028 1.674 ( -5.175 -3.617 0.000) 6.314 1.712 ( 2.207 -0.258 0.000) 2.222 1.728 ( -7.361 -0.434 0.000) 7.374 1.738 ( 3.184 -6.118 0.000) 6.897 1.780 ( -5.046 -0.622 0.000) 5.084 1.795 ( -2.388 -3.137 0.000) 3.943 1.819 ( -1.384 -1.238 0.000) 1.856 1.878 ( -4.424 -4.285 0.000) 6.159 1.909 ( -3.210 0.285 0.000) 3.222 1.929 ( 2.723 -4.836 0.000) 5.550 2.018 ( 2.770 4.696 0.000) 5.453 2.038 ( -2.995 -2.509 0.000) 3.908 2.117 ( -1.104 0.479 0.000) 1.203 2.139 ( 1.925 -0.752 0.000) 2.066 2.170 ( 4.533 -0.276 0.000) 4.542 2.196 ( 1.269 0.268 0.000) 1.297 2.207 ( 3.215 1.177 0.000) 3.424 2.214 ( -1.324 5.028 0.000) 5.199 2.235 ( -1.407 0.954 0.000) 1.699 2.259 ( 1.773 -0.584 0.000) 1.866 2.271 ( -0.280 1.755 0.000) 1.777 2.276 ( 0.567 -0.971 0.000) 1.124 2.300 ( 0.278 1.155 0.000) 1.188 2.403 ( -0.605 -0.247 0.000) 0.653 2.415 ( 0.192 -1.158 0.000) 1.173 2.424 ( -0.630 0.986 0.000) 1.170 2.434 ( -0.878 -0.947 0.000) 1.291 2.571 ( -0.983 -0.393 0.000) 1.058 2.573 ( 0.760 -0.505 0.000) 0.913 2.621 ( 0.304 -0.758 0.000) 0.816 2.648 ( -2.566 -2.576 0.000) 3.636 2.654 ( 0.050 0.781 0.000) 0.783 2.667 ( -0.867 -0.243 0.000) 0.901 2.685 ( -0.998 -1.163 0.000) 1.533 2.732 ( -1.146 1.999 0.000) 2.304 2.732 ( -0.164 -3.986 0.000) 3.990 2.761 ( -1.248 3.554 0.000) 3.767 2.774 ( 0.830 -0.614 0.000) 1.032 2.809 ( -0.431 1.250 0.000) 1.322 2.818 ( 0.434 -0.317 0.000) 0.537 2.829 ( 1.599 -0.033 0.000) 1.600 2.843 ( 3.321 3.235 0.000) 4.636 2.853 ( -0.154 0.427 0.000) 0.454 2.888 ( 1.524 2.129 0.000) 2.618 2.899 ( 3.497 -1.755 0.000) 3.913 2.902 ( 0.225 0.217 0.000) 0.312 2.922 ( 0.634 2.408 0.000) 2.490 2.936 ( 0.612 1.461 0.000) 1.584 2.961 ( 0.040 2.243 0.000) 2.243 2.995 ( -0.269 -0.242 0.000) 0.362 3.041 ( -1.362 0.290 0.000) 1.393 3.043 ( 1.027 2.048 0.000) 2.292 3.086 ( 3.012 0.864 0.000) 3.133 3.097 ( 2.020 -1.935 0.000) 2.797 3.126 ( 0.598 0.894 0.000) 1.075 3.153 ( 2.046 1.844 0.000) 2.755 3.239 ( -0.611 1.837 0.000) 1.936 3.245 ( 2.324 2.235 0.000) 3.224 3.330 ( 0.676 1.939 0.000) 2.053 3.353 ( -0.132 0.207 0.000) 0.246 3.368 ( -1.788 -0.207 0.000) 1.800 3.375 ( 2.017 -0.714 0.000) 2.140 3.404 ( 3.948 1.745 0.000) 4.317 3.420 ( -0.781 -0.409 0.000) 0.882 3.473 ( 2.494 2.403 0.000) 3.463 3.485 ( 0.120 -1.556 0.000) 1.561 3.521 ( -3.030 -0.180 0.000) 3.035 3.534 ( -3.092 0.011 0.000) 3.092 3.554 ( 0.102 -0.374 0.000) 0.388 3.580 ( 2.846 -2.590 0.000) 3.848 3.604 ( -1.222 0.094 0.000) 1.226 3.625 ( 0.643 -2.182 0.000) 2.275 3.653 ( -1.253 -1.793 0.000) 2.187 3.674 ( -1.738 3.076 0.000) 3.533 3.716 ( -2.572 -0.179 0.000) 2.578 3.722 ( 0.678 2.054 0.000) 2.163 3.732 ( 4.055 1.894 0.000) 4.475 3.782 ( 1.219 0.530 0.000) 1.329 3.785 ( -0.334 0.698 0.000) 0.774 3.852 ( 3.009 -0.175 0.000) 3.014 3.881 ( 1.888 -1.847 0.000) 2.642 3.892 ( 1.638 5.430 0.000) 5.672 3.915 ( 0.360 4.104 0.000) 4.120 3.976 ( 1.777 3.289 0.000) 3.738 4.002 ( 5.239 1.780 0.000) 5.534 4.030 ( 1.768 3.083 0.000) 3.554 4.053 ( 6.518 1.467 0.000) 6.682 4.081 ( 2.929 6.165 0.000) 6.825 4.264 ( -2.416 0.537 0.000) 2.475 4.271 ( 1.468 -0.378 0.000) 1.515 4.278 ( -0.162 -1.299 0.000) 1.309 4.292 ( 1.433 -1.089 0.000) 1.800 4.318 ( -0.865 1.431 0.000) 1.672 4.327 ( 1.726 3.282 0.000) 3.709 4.329 ( 1.388 -1.197 0.000) 1.833 4.431 ( -3.723 -3.009 0.000) 4.787 4.475 ( 1.375 -3.809 0.000) 4.050 4.496 ( -2.276 1.713 0.000) 2.849 4.562 ( -2.214 -1.196 0.000) 2.516 4.613 ( -0.878 -0.713 0.000) 1.131 4.642 ( -2.681 0.079 0.000) 2.682 4.684 ( -0.190 -2.731 0.000) 2.737 4.734 ( 0.734 -0.249 0.000) 0.775 4.934 ( -2.017 -0.817 0.000) 2.176 4.936 ( -0.607 -0.906 0.000) 1.091 4.959 ( -0.801 0.877 0.000) 1.188 4.989 ( 1.190 -1.478 0.000) 1.898 5.029 ( -3.278 -1.267 0.000) 3.514 5.054 ( -1.517 -1.617 0.000) 2.218 5.123 ( -3.215 -4.158 0.000) 5.255 5.270 ( -5.013 -5.280 0.000) 7.280 5.363 ( 0.220 0.899 0.000) 0.926 5.374 ( 1.742 0.356 0.000) 1.778 5.392 ( -0.820 1.204 0.000) 1.456 5.428 ( 0.815 1.140 0.000) 1.401 5.436 ( 2.319 0.794 0.000) 2.451 5.480 ( -2.094 -0.919 0.000) 2.286 5.489 ( -0.711 -1.697 0.000) 1.840 5.492 ( -1.133 -1.168 0.000) 1.627 6.932 ( 0.401 0.389 0.000) 0.559 6.951 ( 1.028 -0.306 0.000) 1.072 6.951 ( -0.294 1.027 0.000) 1.068 7.004 ( -0.901 -0.916 0.000) 1.285 7.187 ( 0.122 0.390 0.000) 0.409 7.193 ( 0.912 0.199 0.000) 0.934 7.212 ( -1.109 0.341 0.000) 1.160 7.239 ( 1.710 0.708 0.000) 1.851 7.269 ( -1.459 -1.832 0.000) 2.342 7.316 ( -1.963 2.447 0.000) 3.137 7.320 ( 1.777 -2.339 0.000) 2.938 7.440 ( -2.656 -2.554 0.000) 3.685 7.554 ( 0.607 0.623 0.000) 0.870 7.570 ( -0.019 0.347 0.000) 0.348 7.570 ( 0.373 -0.013 0.000) 0.373 7.573 ( 0.240 0.255 0.000) 0.350 ======================= Grid point 7 (5/11) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.478 ( -6.205 0.286 0.000) 6.212 0.478 ( 6.205 0.286 0.000) 6.212 0.551 ( -2.634 0.376 0.000) 2.661 0.551 ( 2.634 0.376 0.000) 2.661 0.651 ( -1.545 -0.859 0.000) 1.768 0.651 ( 1.545 -0.859 0.000) 1.768 0.712 ( -0.219 -1.315 0.000) 1.333 0.712 ( 0.219 -1.315 0.000) 1.333 0.748 ( -1.245 -0.844 0.000) 1.504 0.748 ( 1.245 -0.844 0.000) 1.504 0.822 ( -1.727 -2.011 0.000) 2.651 0.822 ( 1.727 -2.011 0.000) 2.651 0.861 ( -0.178 1.652 0.000) 1.662 0.861 ( 0.178 1.652 0.000) 1.662 0.900 ( -0.479 -1.792 0.000) 1.855 0.900 ( 0.479 -1.792 0.000) 1.855 0.919 ( -0.703 -1.404 0.000) 1.571 0.919 ( 0.703 -1.404 0.000) 1.571 0.976 ( -1.114 0.291 0.000) 1.151 0.976 ( 1.114 0.291 0.000) 1.151 1.022 ( -1.528 -1.025 0.000) 1.840 1.022 ( 1.528 -1.025 0.000) 1.840 1.028 ( -0.997 -0.573 0.000) 1.150 1.028 ( 0.997 -0.573 0.000) 1.150 1.049 ( -0.118 -1.044 0.000) 1.051 1.049 ( 0.118 -1.044 0.000) 1.051 1.081 ( -0.960 -1.959 0.000) 2.181 1.081 ( 0.960 -1.959 0.000) 2.181 1.095 ( -0.501 -0.412 0.000) 0.648 1.095 ( 0.501 -0.412 0.000) 0.648 1.107 ( -1.422 -0.994 0.000) 1.734 1.107 ( 1.422 -0.994 0.000) 1.734 1.132 ( -0.452 -2.172 0.000) 2.218 1.132 ( 0.452 -2.172 0.000) 2.218 1.166 ( -0.589 -0.189 0.000) 0.619 1.166 ( 0.589 -0.189 0.000) 0.619 1.204 ( -0.314 -1.224 0.000) 1.264 1.204 ( 0.314 -1.224 0.000) 1.264 1.274 ( -3.042 0.161 0.000) 3.046 1.274 ( 3.042 0.161 0.000) 3.046 1.287 ( -0.305 -4.640 0.000) 4.650 1.287 ( 0.305 -4.640 0.000) 4.650 1.308 ( -1.049 1.075 0.000) 1.502 1.308 ( 1.049 1.075 0.000) 1.502 1.339 ( -0.831 1.050 0.000) 1.339 1.339 ( 0.831 1.050 0.000) 1.339 1.382 ( -0.192 0.764 0.000) 0.788 1.382 ( 0.192 0.764 0.000) 0.788 1.420 ( -0.167 3.168 0.000) 3.172 1.420 ( 0.167 3.168 0.000) 3.172 1.447 ( -0.030 -0.506 0.000) 0.507 1.447 ( 0.030 -0.506 0.000) 0.507 1.515 ( -0.310 4.981 0.000) 4.991 1.515 ( 0.310 4.981 0.000) 4.991 1.579 ( -4.283 0.496 0.000) 4.312 1.579 ( 4.283 0.496 0.000) 4.312 1.600 ( -2.879 -0.867 0.000) 3.006 1.600 ( 2.879 -0.867 0.000) 3.006 1.692 ( -2.378 -3.499 0.000) 4.231 1.692 ( 2.378 -3.499 0.000) 4.231 1.773 ( -2.233 -3.258 0.000) 3.950 1.773 ( 2.233 -3.258 0.000) 3.950 1.800 ( -3.952 -3.577 0.000) 5.331 1.800 ( 3.952 -3.577 0.000) 5.331 1.812 ( -4.489 -0.111 0.000) 4.490 1.812 ( 4.489 -0.111 0.000) 4.490 1.990 ( -2.202 -4.680 0.000) 5.172 1.990 ( 2.202 -4.680 0.000) 5.172 2.078 ( -2.489 4.135 0.000) 4.826 2.078 ( 2.489 4.135 0.000) 4.826 2.178 ( -0.665 4.373 0.000) 4.423 2.178 ( 0.665 4.373 0.000) 4.423 2.189 ( -2.459 0.296 0.000) 2.477 2.189 ( 2.459 0.296 0.000) 2.477 2.261 ( -0.112 -1.659 0.000) 1.663 2.261 ( 0.112 -1.659 0.000) 1.663 2.286 ( -1.811 2.132 0.000) 2.797 2.286 ( 1.811 2.132 0.000) 2.797 2.292 ( -0.267 -1.176 0.000) 1.206 2.292 ( 0.267 -1.176 0.000) 1.206 2.403 ( -0.516 -1.289 0.000) 1.389 2.403 ( 0.516 -1.289 0.000) 1.389 2.417 ( -0.128 -0.837 0.000) 0.847 2.417 ( 0.128 -0.837 0.000) 0.847 2.581 ( -1.667 -1.142 0.000) 2.021 2.581 ( 1.667 -1.142 0.000) 2.021 2.606 ( -1.162 -3.264 0.000) 3.465 2.606 ( 1.162 -3.264 0.000) 3.465 2.646 ( -0.050 0.707 0.000) 0.709 2.646 ( 0.050 0.707 0.000) 0.709 2.688 ( -2.462 -0.712 0.000) 2.563 2.688 ( 2.462 -0.712 0.000) 2.563 2.753 ( -0.337 1.009 0.000) 1.064 2.753 ( 0.337 1.009 0.000) 1.064 2.792 ( -2.170 -0.675 0.000) 2.273 2.792 ( 2.170 -0.675 0.000) 2.273 2.828 ( -1.282 1.341 0.000) 1.855 2.828 ( 1.282 1.341 0.000) 1.855 2.869 ( -1.673 0.539 0.000) 1.758 2.869 ( 1.673 0.539 0.000) 1.758 2.910 ( -0.670 2.386 0.000) 2.478 2.910 ( 0.670 2.386 0.000) 2.478 2.936 ( -0.804 2.459 0.000) 2.587 2.936 ( 0.804 2.459 0.000) 2.587 2.971 ( -0.231 -0.608 0.000) 0.651 2.971 ( 0.231 -0.608 0.000) 0.651 2.997 ( -1.833 0.206 0.000) 1.845 2.997 ( 1.833 0.206 0.000) 1.845 3.086 ( -2.207 -1.307 0.000) 2.565 3.086 ( 2.207 -1.307 0.000) 2.565 3.120 ( -0.605 0.005 0.000) 0.605 3.120 ( 0.605 0.005 0.000) 0.605 3.218 ( -2.433 1.640 0.000) 2.935 3.218 ( 2.433 1.640 0.000) 2.935 3.302 ( -2.611 1.335 0.000) 2.932 3.302 ( 2.611 1.335 0.000) 2.932 3.367 ( -1.337 0.281 0.000) 1.366 3.367 ( 1.337 0.281 0.000) 1.366 3.408 ( -1.906 3.305 0.000) 3.815 3.408 ( 1.906 3.305 0.000) 3.815 3.452 ( -4.295 -2.040 0.000) 4.755 3.452 ( 4.295 -2.040 0.000) 4.755 3.486 ( -0.122 2.257 0.000) 2.260 3.486 ( 0.122 2.257 0.000) 2.260 3.565 ( -0.348 0.032 0.000) 0.350 3.565 ( 0.348 0.032 0.000) 0.350 3.598 ( -6.493 2.844 0.000) 7.089 3.598 ( 6.493 2.844 0.000) 7.089 3.611 ( -1.354 -0.097 0.000) 1.357 3.611 ( 1.354 -0.097 0.000) 1.357 3.661 ( -0.229 -2.329 0.000) 2.340 3.661 ( 0.229 -2.329 0.000) 2.340 3.751 ( -1.812 1.870 0.000) 2.604 3.751 ( 1.812 1.870 0.000) 2.604 3.790 ( -0.747 1.457 0.000) 1.638 3.790 ( 0.747 1.457 0.000) 1.638 3.898 ( -1.163 2.778 0.000) 3.012 3.898 ( 1.163 2.778 0.000) 3.012 3.915 ( -0.755 -0.009 0.000) 0.755 3.915 ( 0.755 -0.009 0.000) 0.755 4.049 ( -2.128 4.143 0.000) 4.657 4.049 ( 2.128 4.143 0.000) 4.657 4.083 ( -2.807 5.938 0.000) 6.568 4.083 ( 2.807 5.938 0.000) 6.568 4.171 ( -5.832 0.264 0.000) 5.838 4.171 ( 5.832 0.264 0.000) 5.838 4.274 ( -0.067 -0.260 0.000) 0.268 4.274 ( 0.067 -0.260 0.000) 0.268 4.331 ( -0.967 -1.736 0.000) 1.987 4.331 ( 0.967 -1.736 0.000) 1.987 4.351 ( -4.209 -2.609 0.000) 4.953 4.351 ( 4.209 -2.609 0.000) 4.953 4.412 ( -5.430 3.345 0.000) 6.377 4.412 ( 5.430 3.345 0.000) 6.377 4.543 ( -2.572 -2.468 0.000) 3.565 4.543 ( 2.572 -2.468 0.000) 3.565 4.576 ( -1.430 -0.667 0.000) 1.578 4.576 ( 1.430 -0.667 0.000) 1.578 4.713 ( -2.162 -0.371 0.000) 2.193 4.713 ( 2.162 -0.371 0.000) 2.193 4.917 ( -0.612 -0.494 0.000) 0.786 4.917 ( 0.612 -0.494 0.000) 0.786 4.960 ( -1.242 -0.731 0.000) 1.442 4.960 ( 1.243 -0.731 0.000) 1.442 5.036 ( -0.116 -4.511 0.000) 4.513 5.036 ( 0.116 -4.511 0.000) 4.513 5.141 ( -6.021 -4.331 0.000) 7.417 5.141 ( 6.021 -4.331 0.000) 7.417 5.375 ( -0.810 0.932 0.000) 1.235 5.375 ( 0.810 0.932 0.000) 1.235 5.419 ( -2.284 -0.416 0.000) 2.322 5.419 ( 2.284 -0.416 0.000) 2.322 5.459 ( -0.421 1.398 0.000) 1.460 5.459 ( 0.421 1.398 0.000) 1.460 5.474 ( -0.216 -0.743 0.000) 0.774 5.474 ( 0.216 -0.743 0.000) 0.774 6.942 ( -0.517 0.669 0.000) 0.845 6.942 ( 0.517 0.669 0.000) 0.845 6.978 ( -1.451 -0.632 0.000) 1.582 6.978 ( 1.451 -0.632 0.000) 1.582 7.195 ( -0.594 -0.186 0.000) 0.622 7.195 ( 0.594 -0.186 0.000) 0.622 7.225 ( -2.126 -1.107 0.000) 2.397 7.225 ( 2.126 -1.107 0.000) 2.397 7.278 ( -1.846 1.853 0.000) 2.616 7.278 ( 1.846 1.853 0.000) 2.616 7.374 ( -3.194 -2.136 0.000) 3.843 7.374 ( 3.194 -2.136 0.000) 3.843 7.565 ( -0.401 0.445 0.000) 0.599 7.565 ( 0.401 0.445 0.000) 0.599 7.575 ( -0.053 0.091 0.000) 0.105 7.575 ( 0.053 0.091 0.000) 0.105 ======================= Grid point 12 (6/11) ======================= q-point: ( 0.25 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.466 ( -1.200 -7.646 0.000) 7.740 0.466 ( -1.200 7.646 0.000) 7.740 0.551 ( 2.052 -7.158 0.000) 7.446 0.551 ( 2.052 7.158 0.000) 7.446 0.682 ( -1.355 -1.659 0.000) 2.142 0.682 ( -1.355 1.659 0.000) 2.142 0.722 ( -0.061 -2.160 0.000) 2.161 0.722 ( -0.061 2.160 0.000) 2.161 0.741 ( -1.668 -4.312 0.000) 4.624 0.741 ( -1.668 4.312 0.000) 4.624 0.824 ( 0.456 -1.142 0.000) 1.230 0.824 ( 0.456 1.142 0.000) 1.230 0.835 ( -3.023 -2.590 0.000) 3.981 0.835 ( -3.023 2.590 0.000) 3.981 0.921 ( -1.894 -0.687 0.000) 2.014 0.921 ( -1.894 0.687 0.000) 2.014 0.943 ( -0.303 -0.906 0.000) 0.955 0.943 ( -0.303 0.906 0.000) 0.955 0.964 ( 1.340 -4.040 0.000) 4.257 0.964 ( 1.340 4.040 0.000) 4.257 1.018 ( -0.513 -1.239 0.000) 1.340 1.018 ( -0.421 0.656 0.000) 0.779 1.018 ( -0.414 -0.618 0.000) 0.744 1.018 ( -0.504 1.200 0.000) 1.302 1.048 ( -0.991 -0.186 0.000) 1.008 1.048 ( -0.991 0.186 0.000) 1.008 1.054 ( -2.237 -1.318 0.000) 2.597 1.054 ( -2.237 1.318 0.000) 2.597 1.108 ( -2.792 -2.873 0.000) 4.006 1.108 ( -2.792 2.873 0.000) 4.006 1.123 ( -0.411 -4.718 0.000) 4.736 1.123 ( -0.411 4.718 0.000) 4.736 1.157 ( -1.006 -1.245 0.000) 1.601 1.157 ( -1.006 1.245 0.000) 1.601 1.180 ( 1.167 -0.738 0.000) 1.381 1.180 ( 1.167 0.738 0.000) 1.381 1.201 ( -1.678 -2.752 0.000) 3.223 1.201 ( -1.678 2.752 0.000) 3.223 1.207 ( -2.402 -1.847 0.000) 3.030 1.207 ( -2.402 1.847 0.000) 3.030 1.273 ( -0.268 -2.786 0.000) 2.799 1.273 ( -0.268 2.786 0.000) 2.799 1.323 ( 1.619 -1.165 0.000) 1.995 1.323 ( 1.619 1.165 0.000) 1.995 1.359 ( -0.184 -1.382 0.000) 1.395 1.359 ( -0.184 1.382 0.000) 1.395 1.385 ( -0.585 -1.990 0.000) 2.074 1.385 ( -0.585 1.990 0.000) 2.074 1.441 ( 0.952 -2.245 0.000) 2.438 1.441 ( 0.952 2.245 0.000) 2.438 1.462 ( -0.060 -1.030 0.000) 1.032 1.462 ( -0.060 1.030 0.000) 1.032 1.475 ( 3.709 -2.513 0.000) 4.480 1.475 ( 3.709 2.513 0.000) 4.480 1.575 ( 0.095 -3.768 0.000) 3.770 1.575 ( 0.095 3.768 0.000) 3.770 1.609 ( 1.892 -2.645 0.000) 3.252 1.609 ( 1.892 2.645 0.000) 3.252 1.722 ( -2.776 -2.971 0.000) 4.066 1.722 ( -2.776 2.971 0.000) 4.066 1.752 ( -5.587 -2.699 0.000) 6.204 1.752 ( -5.587 2.699 0.000) 6.204 1.798 ( 2.266 -6.485 0.000) 6.870 1.798 ( 2.266 6.485 0.000) 6.870 1.821 ( -3.795 -0.835 0.000) 3.886 1.821 ( -3.795 0.835 0.000) 3.886 1.950 ( -3.815 -4.441 0.000) 5.855 1.950 ( -3.815 4.441 0.000) 5.855 2.107 ( 2.615 -2.853 0.000) 3.870 2.107 ( 2.615 2.853 0.000) 3.870 2.128 ( 2.978 -0.889 0.000) 3.108 2.128 ( 2.978 0.889 0.000) 3.108 2.225 ( 2.233 -1.565 0.000) 2.727 2.225 ( 2.233 1.565 0.000) 2.727 2.238 ( -1.229 -1.516 0.000) 1.951 2.238 ( -1.229 1.516 0.000) 1.951 2.295 ( -1.085 -1.516 0.000) 1.865 2.295 ( -1.085 1.516 0.000) 1.865 2.298 ( 1.307 -2.113 0.000) 2.484 2.298 ( 1.307 2.113 0.000) 2.484 2.411 ( -1.127 -1.060 0.000) 1.547 2.411 ( -1.127 1.060 0.000) 1.547 2.417 ( -0.866 -1.376 0.000) 1.626 2.417 ( -0.866 1.376 0.000) 1.626 2.588 ( -1.139 -1.854 0.000) 2.176 2.588 ( -1.139 1.854 0.000) 2.176 2.590 ( -2.034 -2.362 0.000) 3.117 2.590 ( -2.034 2.362 0.000) 3.117 2.665 ( -0.392 -0.693 0.000) 0.797 2.665 ( -0.392 0.693 0.000) 0.797 2.674 ( -0.253 -1.358 0.000) 1.382 2.674 ( -0.253 1.358 0.000) 1.382 2.761 ( -0.895 -0.801 0.000) 1.201 2.761 ( -0.895 0.801 0.000) 1.201 2.807 ( -0.911 -0.763 0.000) 1.188 2.807 ( -0.911 0.763 0.000) 1.188 2.844 ( 2.046 -1.538 0.000) 2.559 2.844 ( 2.046 1.538 0.000) 2.559 2.853 ( 2.527 -2.033 0.000) 3.243 2.853 ( 2.527 2.033 0.000) 3.243 2.893 ( 1.855 -0.765 0.000) 2.007 2.893 ( 1.855 0.765 0.000) 2.007 2.928 ( 0.134 -0.874 0.000) 0.884 2.928 ( 0.134 0.874 0.000) 0.884 2.992 ( -1.289 -2.834 0.000) 3.113 2.992 ( -1.289 2.834 0.000) 3.113 3.008 ( 1.551 -3.784 0.000) 4.090 3.008 ( 1.551 3.784 0.000) 4.090 3.081 ( -0.352 -1.098 0.000) 1.153 3.081 ( -0.352 1.098 0.000) 1.153 3.101 ( 0.574 -2.814 0.000) 2.872 3.101 ( 0.574 2.814 0.000) 2.872 3.220 ( 1.784 -3.567 0.000) 3.989 3.220 ( 1.784 3.567 0.000) 3.989 3.312 ( -1.193 -3.618 0.000) 3.810 3.312 ( -1.193 3.618 0.000) 3.810 3.363 ( 2.178 -0.951 0.000) 2.376 3.363 ( 2.178 0.951 0.000) 2.376 3.399 ( 0.741 -4.131 0.000) 4.197 3.399 ( 0.741 4.131 0.000) 4.197 3.463 ( 2.657 -3.423 0.000) 4.333 3.463 ( 2.657 3.423 0.000) 4.333 3.486 ( 0.348 -4.407 0.000) 4.420 3.486 ( 0.348 4.407 0.000) 4.420 3.565 ( 1.493 -4.686 0.000) 4.918 3.565 ( 1.493 4.686 0.000) 4.918 3.583 ( -0.509 -1.683 0.000) 1.758 3.583 ( -0.509 1.683 0.000) 1.758 3.585 ( 0.355 -2.270 0.000) 2.298 3.585 ( 0.355 2.270 0.000) 2.298 3.714 ( -2.123 -0.379 0.000) 2.157 3.714 ( -2.123 0.379 0.000) 2.157 3.771 ( 1.949 -1.867 0.000) 2.699 3.771 ( 1.949 1.867 0.000) 2.699 3.777 ( 0.768 -1.559 0.000) 1.738 3.777 ( 0.768 1.559 0.000) 1.738 3.848 ( 3.736 -0.685 0.000) 3.799 3.848 ( 3.736 0.685 0.000) 3.799 3.972 ( -1.247 -0.905 0.000) 1.541 3.972 ( -1.247 0.905 0.000) 1.541 4.041 ( 7.372 -1.952 0.000) 7.626 4.041 ( 7.372 1.952 0.000) 7.626 4.052 ( 3.800 -2.732 0.000) 4.680 4.052 ( 3.800 2.732 0.000) 4.680 4.200 ( 1.889 -5.075 0.000) 5.415 4.200 ( 1.889 5.075 0.000) 5.415 4.255 ( -0.171 -0.846 0.000) 0.863 4.255 ( -0.171 0.846 0.000) 0.863 4.318 ( -2.549 -1.763 0.000) 3.100 4.318 ( -2.549 1.763 0.000) 3.100 4.344 ( -3.074 -4.869 0.000) 5.758 4.344 ( -3.074 4.869 0.000) 5.758 4.398 ( 2.419 -3.199 0.000) 4.011 4.398 ( 2.419 3.199 0.000) 4.011 4.575 ( 0.209 -4.171 0.000) 4.176 4.575 ( 0.209 4.171 0.000) 4.176 4.591 ( -2.175 -3.978 0.000) 4.534 4.591 ( -2.175 3.978 0.000) 4.534 4.684 ( -0.483 -3.227 0.000) 3.263 4.684 ( -0.483 3.227 0.000) 3.263 4.935 ( -0.620 -1.453 0.000) 1.580 4.935 ( -0.620 1.453 0.000) 1.580 4.957 ( 0.046 -1.594 0.000) 1.595 4.957 ( 0.046 1.594 0.000) 1.595 5.039 ( -5.261 -2.698 0.000) 5.912 5.039 ( -5.261 2.698 0.000) 5.912 5.132 ( -4.084 -6.914 0.000) 8.031 5.132 ( -4.084 6.914 0.000) 8.031 5.379 ( 0.821 -0.311 0.000) 0.878 5.379 ( 0.821 0.311 0.000) 0.878 5.422 ( -0.646 -1.468 0.000) 1.604 5.422 ( -0.646 1.468 0.000) 1.604 5.452 ( 1.484 -1.257 0.000) 1.945 5.452 ( 1.484 1.257 0.000) 1.945 5.474 ( -0.566 -0.388 0.000) 0.686 5.474 ( -0.566 0.388 0.000) 0.686 6.942 ( 0.660 -0.491 0.000) 0.823 6.942 ( 0.660 0.491 0.000) 0.823 6.978 ( -0.621 -1.418 0.000) 1.548 6.978 ( -0.621 1.418 0.000) 1.548 7.194 ( -0.186 -0.138 0.000) 0.232 7.194 ( -0.186 0.138 0.000) 0.232 7.233 ( -1.667 -1.457 0.000) 2.214 7.233 ( -1.667 1.457 0.000) 2.214 7.269 ( 2.316 -2.149 0.000) 3.159 7.269 ( 2.316 2.149 0.000) 3.159 7.377 ( -2.040 -3.177 0.000) 3.775 7.377 ( -2.040 3.177 0.000) 3.775 7.566 ( 0.457 -0.425 0.000) 0.624 7.566 ( 0.457 0.425 0.000) 0.624 7.575 ( 0.077 -0.096 0.000) 0.124 7.575 ( 0.077 0.096 0.000) 0.124 ======================= Grid point 14 (7/11) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 15 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.519 ( -4.887 -2.217 0.000) 5.367 0.519 ( -4.887 2.217 0.000) 5.367 0.519 ( 4.888 -2.217 0.000) 5.367 0.519 ( 4.887 2.217 0.000) 5.367 0.679 ( -2.670 -1.238 0.000) 2.943 0.679 ( -2.670 1.238 0.000) 2.943 0.679 ( 2.670 -1.238 0.000) 2.943 0.679 ( 2.670 1.238 0.000) 2.943 0.759 ( -2.934 -3.041 0.000) 4.225 0.759 ( 2.934 -3.041 0.000) 4.225 0.759 ( -2.934 3.041 0.000) 4.225 0.759 ( 2.934 3.041 0.000) 4.225 0.871 ( -3.034 -0.518 0.000) 3.078 0.871 ( -3.034 0.518 0.000) 3.078 0.871 ( 3.034 -0.518 0.000) 3.078 0.871 ( 3.034 0.518 0.000) 3.078 0.951 ( -1.058 -2.969 0.000) 3.152 0.951 ( 1.058 -2.969 0.000) 3.152 0.951 ( -1.058 2.969 0.000) 3.152 0.951 ( 1.058 2.969 0.000) 3.152 1.000 ( -0.243 -0.652 0.000) 0.696 1.000 ( 0.243 -0.652 0.000) 0.696 1.000 ( -0.243 0.652 0.000) 0.696 1.000 ( 0.243 0.652 0.000) 0.696 1.048 ( -2.072 -1.805 0.000) 2.748 1.048 ( 2.072 -1.805 0.000) 2.748 1.048 ( -2.072 1.805 0.000) 2.748 1.048 ( 2.072 1.805 0.000) 2.748 1.084 ( -3.828 -0.828 0.000) 3.916 1.084 ( -3.828 0.828 0.000) 3.916 1.084 ( 3.828 -0.828 0.000) 3.916 1.084 ( 3.828 0.828 0.000) 3.916 1.156 ( -1.702 -2.300 0.000) 2.861 1.156 ( 1.702 -2.300 0.000) 2.861 1.156 ( -1.702 2.300 0.000) 2.861 1.156 ( 1.702 2.300 0.000) 2.861 1.187 ( -0.838 -1.296 0.000) 1.543 1.187 ( 0.838 -1.296 0.000) 1.543 1.187 ( -0.838 1.296 0.000) 1.543 1.187 ( 0.838 1.296 0.000) 1.543 1.316 ( -2.261 -1.930 0.000) 2.973 1.316 ( 2.261 -1.930 0.000) 2.973 1.316 ( -2.261 1.930 0.000) 2.973 1.316 ( 2.261 1.930 0.000) 2.973 1.364 ( -0.882 -1.745 0.000) 1.955 1.364 ( 0.882 -1.745 0.000) 1.955 1.364 ( -0.882 1.745 0.000) 1.955 1.364 ( 0.882 1.745 0.000) 1.955 1.440 ( -1.414 -0.944 0.000) 1.701 1.440 ( 1.414 -0.944 0.000) 1.701 1.440 ( -1.414 0.944 0.000) 1.701 1.440 ( 1.414 0.944 0.000) 1.701 1.603 ( -4.019 -1.580 0.000) 4.318 1.603 ( -4.019 1.580 0.000) 4.318 1.603 ( 4.019 -1.580 0.000) 4.318 1.603 ( 4.019 1.580 0.000) 4.318 1.637 ( -1.186 -2.380 0.000) 2.660 1.637 ( 1.186 -2.380 0.000) 2.660 1.637 ( -1.186 2.380 0.000) 2.660 1.637 ( 1.186 2.380 0.000) 2.660 1.716 ( -5.566 -1.164 0.000) 5.687 1.716 ( -5.566 1.164 0.000) 5.687 1.716 ( 5.566 -1.164 0.000) 5.687 1.716 ( 5.566 1.164 0.000) 5.687 1.871 ( -3.816 -5.115 0.000) 6.382 1.871 ( 3.816 -5.115 0.000) 6.382 1.871 ( -3.816 5.115 0.000) 6.382 1.871 ( 3.816 5.115 0.000) 6.382 2.161 ( -1.468 -2.777 0.000) 3.141 2.161 ( 1.468 -2.777 0.000) 3.141 2.161 ( -1.468 2.777 0.000) 3.141 2.161 ( 1.468 2.777 0.000) 3.141 2.230 ( -1.712 -1.172 0.000) 2.075 2.230 ( 1.712 -1.172 0.000) 2.075 2.230 ( -1.712 1.172 0.000) 2.075 2.230 ( 1.712 1.172 0.000) 2.075 2.303 ( -1.381 -1.838 0.000) 2.299 2.303 ( 1.381 -1.838 0.000) 2.299 2.303 ( -1.381 1.838 0.000) 2.299 2.303 ( 1.381 1.838 0.000) 2.299 2.401 ( -0.406 -1.300 0.000) 1.362 2.401 ( 0.406 -1.300 0.000) 1.362 2.401 ( -0.406 1.300 0.000) 1.362 2.401 ( 0.406 1.300 0.000) 1.362 2.566 ( -0.298 -0.403 0.000) 0.501 2.566 ( 0.298 -0.403 0.000) 0.501 2.566 ( -0.298 0.403 0.000) 0.501 2.566 ( 0.298 0.403 0.000) 0.501 2.660 ( -0.534 -1.116 0.000) 1.237 2.660 ( 0.534 -1.116 0.000) 1.237 2.660 ( -0.534 1.116 0.000) 1.237 2.660 ( 0.534 1.116 0.000) 1.237 2.778 ( -1.609 -0.716 0.000) 1.761 2.778 ( -1.609 0.716 0.000) 1.761 2.778 ( 1.609 -0.716 0.000) 1.761 2.778 ( 1.609 0.716 0.000) 1.761 2.880 ( -0.353 -2.113 0.000) 2.143 2.880 ( 0.353 -2.113 0.000) 2.143 2.880 ( -0.353 2.113 0.000) 2.143 2.880 ( 0.353 2.113 0.000) 2.143 2.921 ( -0.507 -2.068 0.000) 2.129 2.921 ( 0.507 -2.068 0.000) 2.129 2.921 ( -0.507 2.068 0.000) 2.129 2.921 ( 0.507 2.068 0.000) 2.129 2.997 ( -1.357 -2.518 0.000) 2.860 2.997 ( 1.357 -2.518 0.000) 2.860 2.997 ( -1.357 2.518 0.000) 2.860 2.997 ( 1.357 2.518 0.000) 2.860 3.095 ( -1.049 -2.994 0.000) 3.172 3.095 ( 1.049 -2.994 0.000) 3.172 3.095 ( -1.049 2.994 0.000) 3.172 3.095 ( 1.049 2.994 0.000) 3.172 3.282 ( -2.311 -2.775 0.000) 3.611 3.282 ( 2.311 -2.775 0.000) 3.611 3.282 ( -2.311 2.775 0.000) 3.611 3.282 ( 2.311 2.775 0.000) 3.611 3.394 ( -1.511 -2.646 0.000) 3.047 3.394 ( 1.511 -2.646 0.000) 3.047 3.394 ( -1.511 2.646 0.000) 3.047 3.394 ( 1.511 2.646 0.000) 3.047 3.483 ( -0.044 -2.557 0.000) 2.557 3.483 ( 0.044 -2.557 0.000) 2.557 3.483 ( -0.044 2.557 0.000) 2.557 3.483 ( 0.044 2.557 0.000) 2.557 3.580 ( -0.277 -1.521 0.000) 1.547 3.580 ( 0.277 -1.521 0.000) 1.547 3.580 ( -0.277 1.521 0.000) 1.547 3.580 ( 0.277 1.521 0.000) 1.547 3.643 ( -4.265 -0.882 0.000) 4.356 3.643 ( -4.265 0.882 0.000) 4.356 3.643 ( 4.265 -0.882 0.000) 4.356 3.643 ( 4.265 0.882 0.000) 4.356 3.790 ( -0.138 -1.324 0.000) 1.331 3.790 ( 0.138 -1.324 0.000) 1.331 3.790 ( -0.138 1.324 0.000) 1.331 3.790 ( 0.138 1.324 0.000) 1.331 3.927 ( -3.197 -0.237 0.000) 3.206 3.927 ( -3.197 0.237 0.000) 3.206 3.927 ( 3.197 -0.237 0.000) 3.206 3.927 ( 3.197 0.237 0.000) 3.206 4.126 ( -1.122 -1.761 0.000) 2.088 4.126 ( 1.122 -1.761 0.000) 2.088 4.126 ( -1.122 1.761 0.000) 2.088 4.126 ( 1.122 1.761 0.000) 2.088 4.257 ( -1.737 -2.970 0.000) 3.441 4.257 ( 1.737 -2.970 0.000) 3.441 4.257 ( -1.737 2.970 0.000) 3.441 4.257 ( 1.737 2.970 0.000) 3.441 4.268 ( -0.892 -3.327 0.000) 3.444 4.268 ( 0.892 -3.327 0.000) 3.444 4.268 ( -0.892 3.327 0.000) 3.444 4.268 ( 0.892 3.327 0.000) 3.444 4.489 ( -5.412 -3.008 0.000) 6.192 4.489 ( 5.412 -3.008 0.000) 6.192 4.489 ( -5.412 3.008 0.000) 6.192 4.489 ( 5.412 3.008 0.000) 6.192 4.635 ( -3.498 -5.036 0.000) 6.132 4.635 ( 3.498 -5.036 0.000) 6.132 4.635 ( -3.498 5.036 0.000) 6.132 4.635 ( 3.498 5.036 0.000) 6.132 4.941 ( -1.806 -1.492 0.000) 2.343 4.941 ( 1.806 -1.492 0.000) 2.343 4.941 ( -1.806 1.492 0.000) 2.343 4.941 ( 1.806 1.492 0.000) 2.343 5.029 ( -4.727 -4.846 0.000) 6.769 5.029 ( 4.727 -4.846 0.000) 6.769 5.029 ( -4.727 4.846 0.000) 6.769 5.029 ( 4.727 4.846 0.000) 6.769 5.401 ( -1.195 -1.344 0.000) 1.798 5.401 ( 1.195 -1.344 0.000) 1.798 5.401 ( -1.195 1.344 0.000) 1.798 5.401 ( 1.195 1.344 0.000) 1.798 5.468 ( -0.219 -0.152 0.000) 0.266 5.468 ( 0.219 -0.152 0.000) 0.266 5.468 ( -0.219 0.152 0.000) 0.266 5.468 ( 0.219 0.152 0.000) 0.266 6.960 ( -0.989 -0.961 0.000) 1.379 6.960 ( 0.989 -0.961 0.000) 1.379 6.960 ( -0.989 0.961 0.000) 1.379 6.960 ( 0.989 0.961 0.000) 1.379 7.202 ( -1.011 -0.865 0.000) 1.331 7.202 ( 1.011 -0.865 0.000) 1.331 7.202 ( -1.011 0.865 0.000) 1.331 7.202 ( 1.011 0.865 0.000) 1.331 7.324 ( -2.771 -2.442 0.000) 3.693 7.324 ( 2.771 -2.442 0.000) 3.693 7.324 ( -2.771 2.442 0.000) 3.693 7.324 ( 2.771 2.442 0.000) 3.693 7.574 ( -0.231 -0.275 0.000) 0.359 7.574 ( 0.231 -0.275 0.000) 0.359 7.574 ( -0.231 0.275 0.000) 0.359 7.574 ( 0.231 0.275 0.000) 0.359 ======================= Grid point 31 (8/11) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.381 ( 4.583 4.583 4.583) 7.938 0.381 ( 4.583 4.583 4.583) 7.938 0.609 ( -2.627 -2.627 -2.627) 4.549 0.609 ( -2.627 -2.627 -2.627) 4.549 0.659 ( -0.529 -0.529 -0.529) 0.916 0.659 ( -0.529 -0.529 -0.529) 0.916 0.713 ( -2.286 -2.286 -2.286) 3.959 0.713 ( -2.286 -2.286 -2.286) 3.959 0.717 ( 3.341 3.341 3.341) 5.786 0.789 ( -2.059 -2.059 -2.059) 3.567 0.810 ( -1.483 -1.483 -1.483) 2.568 0.822 ( -1.914 -1.914 -1.914) 3.316 0.822 ( -1.914 -1.914 -1.914) 3.316 0.875 ( 2.082 2.082 2.082) 3.606 0.900 ( -0.418 -0.418 -0.418) 0.723 0.900 ( -0.418 -0.418 -0.418) 0.723 0.922 ( -0.136 -0.136 -0.136) 0.235 0.935 ( -1.380 -1.380 -1.380) 2.390 0.935 ( -1.380 -1.380 -1.380) 2.390 0.982 ( -1.108 -1.108 -1.108) 1.920 0.996 ( -1.302 -1.302 -1.302) 2.255 0.996 ( -1.302 -1.302 -1.302) 2.255 1.007 ( -0.739 -0.739 -0.739) 1.280 1.013 ( -0.776 -0.776 -0.776) 1.344 1.013 ( -0.776 -0.776 -0.776) 1.344 1.066 ( -2.232 -2.232 -2.232) 3.865 1.071 ( -3.198 -3.198 -3.198) 5.540 1.076 ( -1.025 -1.025 -1.025) 1.775 1.076 ( -1.025 -1.025 -1.025) 1.775 1.111 ( 0.519 0.519 0.519) 0.899 1.111 ( 0.519 0.519 0.519) 0.899 1.141 ( 0.232 0.232 0.232) 0.402 1.150 ( 0.028 0.028 0.028) 0.049 1.150 ( 0.028 0.028 0.028) 0.049 1.190 ( -0.449 -0.449 -0.449) 0.778 1.211 ( 0.817 0.817 0.817) 1.416 1.211 ( 0.817 0.817 0.817) 1.416 1.215 ( 0.348 0.348 0.348) 0.603 1.223 ( -2.156 -2.156 -2.156) 3.734 1.256 ( -2.210 -2.210 -2.210) 3.828 1.256 ( -2.210 -2.210 -2.210) 3.828 1.306 ( -0.051 -0.051 -0.051) 0.089 1.317 ( 0.415 0.415 0.415) 0.719 1.317 ( 0.415 0.415 0.415) 0.719 1.346 ( -1.661 -1.661 -1.661) 2.876 1.346 ( -1.661 -1.661 -1.661) 2.876 1.393 ( -1.080 -1.080 -1.080) 1.871 1.414 ( 0.384 0.384 0.384) 0.665 1.414 ( 0.384 0.384 0.384) 0.665 1.441 ( 1.349 1.349 1.349) 2.336 1.441 ( 1.349 1.349 1.349) 2.336 1.461 ( 1.006 1.006 1.006) 1.743 1.494 ( 0.023 0.023 0.023) 0.040 1.499 ( 1.704 1.704 1.704) 2.951 1.499 ( 1.704 1.704 1.704) 2.951 1.623 ( -0.069 -0.069 -0.069) 0.120 1.623 ( -0.069 -0.069 -0.069) 0.120 1.633 ( -1.603 -1.603 -1.603) 2.776 1.703 ( -1.862 -1.862 -1.862) 3.225 1.703 ( -1.862 -1.862 -1.862) 3.225 1.712 ( 0.344 0.344 0.344) 0.595 1.767 ( -1.102 -1.102 -1.102) 1.908 1.779 ( -1.686 -1.686 -1.686) 2.920 1.779 ( -1.686 -1.686 -1.686) 2.920 1.833 ( -3.179 -3.179 -3.179) 5.506 1.942 ( -0.178 -0.178 -0.178) 0.308 1.942 ( -0.178 -0.178 -0.178) 0.308 1.946 ( 0.188 0.188 0.188) 0.325 2.090 ( -1.411 -1.411 -1.411) 2.445 2.118 ( -0.490 -0.490 -0.490) 0.849 2.118 ( -0.490 -0.490 -0.490) 0.849 2.196 ( 1.957 1.957 1.957) 3.389 2.210 ( 1.637 1.637 1.637) 2.836 2.210 ( 1.637 1.637 1.637) 2.836 2.226 ( 1.544 1.544 1.544) 2.674 2.247 ( -0.792 -0.792 -0.792) 1.372 2.253 ( 0.687 0.687 0.687) 1.189 2.253 ( 0.687 0.687 0.687) 1.189 2.297 ( 0.305 0.305 0.305) 0.529 2.297 ( 0.305 0.305 0.305) 0.529 2.393 ( -0.415 -0.415 -0.415) 0.719 2.411 ( -0.541 -0.541 -0.541) 0.936 2.411 ( -0.541 -0.541 -0.541) 0.936 2.414 ( -1.389 -1.389 -1.389) 2.405 2.559 ( -0.635 -0.635 -0.635) 1.100 2.559 ( -0.635 -0.635 -0.635) 1.100 2.627 ( -0.972 -0.972 -0.972) 1.684 2.627 ( -0.972 -0.972 -0.972) 1.684 2.653 ( -2.546 -2.546 -2.546) 4.409 2.653 ( -2.546 -2.546 -2.546) 4.409 2.657 ( -2.637 -2.637 -2.637) 4.567 2.666 ( -2.204 -2.204 -2.204) 3.818 2.759 ( 1.641 1.641 1.641) 2.843 2.759 ( 1.641 1.641 1.641) 2.843 2.803 ( 1.394 1.394 1.394) 2.414 2.803 ( 1.394 1.394 1.394) 2.414 2.818 ( 1.622 1.622 1.622) 2.809 2.873 ( 0.666 0.666 0.666) 1.154 2.873 ( 0.666 0.666 0.666) 1.154 2.873 ( 0.281 0.281 0.281) 0.486 2.887 ( 0.758 0.758 0.758) 1.313 2.887 ( 0.758 0.758 0.758) 1.313 2.908 ( 0.925 0.925 0.925) 1.602 2.940 ( 1.828 1.828 1.828) 3.166 2.960 ( 1.101 1.101 1.101) 1.906 2.960 ( 1.101 1.101 1.101) 1.906 3.025 ( 1.158 1.158 1.158) 2.005 3.025 ( 1.158 1.158 1.158) 2.005 3.094 ( 1.121 1.121 1.121) 1.942 3.095 ( 0.092 0.092 0.092) 0.160 3.095 ( 0.092 0.092 0.092) 0.160 3.121 ( 0.182 0.182 0.182) 0.316 3.194 ( 1.460 1.460 1.460) 2.530 3.194 ( 1.460 1.460 1.460) 2.530 3.285 ( -0.379 -0.379 -0.379) 0.657 3.295 ( -0.710 -0.710 -0.710) 1.230 3.381 ( 1.315 1.315 1.315) 2.277 3.381 ( 1.315 1.315 1.315) 2.277 3.401 ( 0.150 0.150 0.150) 0.259 3.401 ( 0.150 0.150 0.150) 0.259 3.468 ( 0.816 0.816 0.816) 1.413 3.476 ( 2.210 2.210 2.210) 3.827 3.476 ( 2.210 2.210 2.210) 3.827 3.530 ( -0.488 -0.488 -0.488) 0.845 3.530 ( -0.488 -0.488 -0.488) 0.845 3.574 ( -0.056 -0.056 -0.056) 0.096 3.605 ( 0.474 0.474 0.474) 0.820 3.605 ( 0.474 0.474 0.474) 0.820 3.611 ( -0.958 -0.958 -0.958) 1.660 3.637 ( 0.317 0.317 0.317) 0.549 3.685 ( -1.194 -1.194 -1.194) 2.068 3.685 ( -1.194 -1.194 -1.194) 2.068 3.749 ( 0.559 0.559 0.559) 0.969 3.768 ( 2.366 2.366 2.366) 4.097 3.768 ( 2.366 2.366 2.366) 4.097 3.786 ( 0.325 0.325 0.325) 0.563 3.913 ( 2.560 2.560 2.560) 4.433 3.925 ( 2.815 2.815 2.815) 4.876 3.925 ( 2.815 2.815 2.815) 4.876 3.973 ( 2.020 2.020 2.020) 3.499 4.034 ( 3.306 3.306 3.306) 5.727 4.034 ( 3.306 3.306 3.306) 5.727 4.058 ( 2.020 2.020 2.020) 3.499 4.089 ( 2.944 2.944 2.944) 5.098 4.089 ( 2.944 2.944 2.944) 5.098 4.243 ( -1.357 -1.357 -1.357) 2.350 4.278 ( -0.239 -0.239 -0.239) 0.413 4.278 ( -0.239 -0.239 -0.239) 0.413 4.311 ( 0.152 0.152 0.152) 0.264 4.311 ( 0.152 0.152 0.152) 0.264 4.321 ( 1.172 1.172 1.172) 2.030 4.377 ( 1.275 1.275 1.275) 2.209 4.421 ( -1.679 -1.679 -1.679) 2.908 4.421 ( -1.679 -1.679 -1.679) 2.908 4.492 ( 0.202 0.202 0.202) 0.349 4.562 ( -1.989 -1.989 -1.989) 3.445 4.562 ( -1.989 -1.989 -1.989) 3.445 4.624 ( -0.779 -0.779 -0.779) 1.349 4.717 ( -0.674 -0.674 -0.674) 1.168 4.717 ( -0.674 -0.674 -0.674) 1.168 4.903 ( -1.955 -1.955 -1.955) 3.386 4.936 ( -0.938 -0.938 -0.938) 1.624 4.936 ( -0.938 -0.938 -0.938) 1.624 4.965 ( -0.884 -0.884 -0.884) 1.530 4.998 ( -2.027 -2.027 -2.027) 3.512 4.998 ( -2.027 -2.027 -2.027) 3.512 5.084 ( -3.583 -3.583 -3.583) 6.205 5.223 ( -4.760 -4.760 -4.760) 8.245 5.362 ( 0.187 0.187 0.187) 0.323 5.362 ( 0.187 0.187 0.187) 0.323 5.414 ( -0.228 -0.228 -0.228) 0.395 5.414 ( -0.228 -0.228 -0.228) 0.395 5.462 ( 1.416 1.416 1.416) 2.452 5.480 ( 0.051 0.051 0.051) 0.088 5.480 ( 0.051 0.051 0.051) 0.088 5.501 ( -0.051 -0.051 -0.051) 0.088 6.935 ( 0.300 0.300 0.300) 0.519 6.952 ( 0.137 0.137 0.137) 0.237 6.952 ( 0.137 0.137 0.137) 0.237 6.994 ( -0.926 -0.926 -0.926) 1.604 7.186 ( -0.133 -0.133 -0.133) 0.230 7.186 ( -0.133 -0.133 -0.133) 0.230 7.217 ( -0.453 -0.453 -0.453) 0.785 7.217 ( -0.453 -0.453 -0.453) 0.785 7.303 ( 0.031 0.031 0.031) 0.054 7.303 ( 0.031 0.031 0.031) 0.054 7.310 ( 0.619 0.619 0.619) 1.072 7.417 ( -2.065 -2.065 -2.065) 3.577 7.560 ( 0.504 0.504 0.504) 0.872 7.573 ( 0.177 0.177 0.177) 0.306 7.573 ( 0.177 0.177 0.177) 0.306 7.574 ( 0.182 0.182 0.182) 0.315 ======================= Grid point 32 (9/11) ======================= q-point: (-0.50 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.488 ( -4.456 2.183 0.744) 5.018 0.488 ( 4.456 2.183 0.744) 5.018 0.537 ( -6.486 -0.014 1.222) 6.600 0.537 ( 6.486 -0.014 1.222) 6.600 0.635 ( -2.423 -1.781 -0.723) 3.092 0.635 ( 2.423 -1.781 -0.723) 3.092 0.707 ( -1.769 -2.097 -2.002) 3.396 0.707 ( 1.769 -2.097 -2.002) 3.396 0.760 ( -1.641 -1.501 -0.244) 2.237 0.760 ( 1.641 -1.501 -0.244) 2.237 0.781 ( -0.796 0.027 -1.774) 1.945 0.781 ( 0.796 0.027 -1.774) 1.945 0.838 ( -3.352 -1.678 -2.837) 4.701 0.838 ( 3.352 -1.678 -2.837) 4.701 0.889 ( -0.287 -0.994 -1.046) 1.471 0.889 ( 0.287 -0.994 -1.046) 1.471 0.919 ( -0.569 -2.153 0.088) 2.229 0.919 ( 0.569 -2.153 0.088) 2.229 0.956 ( -2.222 -3.003 -3.880) 5.386 0.956 ( 2.222 -3.003 -3.880) 5.386 0.968 ( -0.491 -0.476 -0.615) 0.920 0.968 ( 0.491 -0.476 -0.615) 0.920 1.003 ( -0.157 -1.502 -0.966) 1.793 1.003 ( 0.157 -1.502 -0.966) 1.793 1.028 ( -2.300 -0.862 -1.607) 2.935 1.028 ( 2.300 -0.862 -1.607) 2.935 1.057 ( -1.995 -2.534 -0.825) 3.329 1.057 ( 1.995 -2.534 -0.825) 3.329 1.082 ( -2.893 -1.284 -0.917) 3.296 1.082 ( 2.893 -1.284 -0.917) 3.296 1.120 ( -0.259 2.605 -0.026) 2.618 1.120 ( 0.259 2.605 -0.026) 2.618 1.160 ( -1.915 -1.055 0.332) 2.212 1.160 ( 1.915 -1.055 0.332) 2.212 1.181 ( -1.063 -0.960 -1.523) 2.091 1.181 ( 1.063 -0.960 -1.523) 2.091 1.216 ( -0.334 0.309 1.322) 1.398 1.216 ( 0.334 0.309 1.322) 1.398 1.233 ( -0.786 -0.331 -1.199) 1.471 1.233 ( 0.786 -0.331 -1.199) 1.471 1.263 ( -2.507 1.250 -2.153) 3.534 1.263 ( 2.507 1.250 -2.153) 3.534 1.297 ( -1.078 -2.556 0.659) 2.851 1.297 ( 1.078 -2.556 0.659) 2.851 1.353 ( -1.298 -0.264 0.563) 1.440 1.353 ( 1.298 -0.264 0.563) 1.440 1.397 ( -1.801 0.042 -0.794) 1.968 1.397 ( 1.801 0.042 -0.794) 1.968 1.430 ( -1.345 -1.952 -1.492) 2.801 1.430 ( 1.345 -1.952 -1.492) 2.801 1.454 ( -1.906 -0.995 -0.817) 2.300 1.454 ( 1.906 -0.995 -0.817) 2.300 1.523 ( -0.360 5.528 4.163) 6.930 1.523 ( 0.360 5.528 4.163) 6.930 1.572 ( -2.412 1.521 0.896) 2.989 1.572 ( 2.412 1.521 0.896) 2.989 1.618 ( -2.385 1.310 2.163) 3.476 1.618 ( 2.385 1.310 2.163) 3.476 1.683 ( -2.411 -2.115 -1.015) 3.364 1.683 ( 2.411 -2.115 -1.015) 3.364 1.742 ( -1.674 -1.793 -2.806) 3.727 1.742 ( 1.674 -1.793 -2.806) 3.727 1.767 ( -1.830 -2.715 -1.402) 3.562 1.767 ( 1.830 -2.715 -1.402) 3.562 1.830 ( -4.639 1.171 1.175) 4.927 1.830 ( 4.639 1.171 1.175) 4.927 1.993 ( -2.628 1.752 -2.464) 4.006 1.993 ( 2.628 1.752 -2.464) 4.006 2.044 ( -2.121 -2.480 0.500) 3.302 2.044 ( 2.121 -2.480 0.500) 3.302 2.187 ( -2.554 0.393 -1.139) 2.824 2.187 ( 2.554 0.393 -1.139) 2.824 2.217 ( -0.528 1.812 2.522) 3.150 2.217 ( 0.528 1.812 2.522) 3.150 2.254 ( -0.065 0.006 0.604) 0.608 2.254 ( 0.065 0.006 0.604) 0.608 2.286 ( -1.055 1.326 -0.347) 1.729 2.286 ( 1.055 1.326 -0.347) 1.729 2.295 ( -1.783 -0.378 1.108) 2.133 2.295 ( 1.783 -0.378 1.108) 2.133 2.392 ( -0.892 -1.142 -0.878) 1.695 2.392 ( 0.892 -1.142 -0.878) 1.695 2.404 ( -0.337 -0.955 -0.772) 1.273 2.404 ( 0.337 -0.955 -0.772) 1.273 2.561 ( -1.927 -1.244 -1.326) 2.649 2.561 ( 1.927 -1.244 -1.326) 2.649 2.585 ( -1.809 -1.850 -1.488) 2.984 2.585 ( 1.809 -1.850 -1.488) 2.984 2.625 ( -0.226 -2.967 -2.594) 3.948 2.625 ( 0.226 -2.967 -2.594) 3.948 2.641 ( -0.560 -2.966 -3.678) 4.758 2.641 ( 0.560 -2.966 -3.678) 4.758 2.777 ( -0.345 2.785 2.543) 3.787 2.777 ( 0.345 2.785 2.543) 3.787 2.820 ( -0.287 1.741 1.529) 2.335 2.820 ( 0.287 1.741 1.529) 2.335 2.853 ( -0.593 0.277 2.609) 2.689 2.853 ( 0.593 0.277 2.609) 2.689 2.874 ( -0.384 0.690 0.741) 1.083 2.874 ( 0.384 0.690 0.741) 1.083 2.904 ( -1.010 1.480 -0.017) 1.792 2.904 ( 1.010 1.480 -0.017) 1.792 2.948 ( -0.463 1.421 0.026) 1.494 2.948 ( 0.463 1.421 0.026) 1.494 2.985 ( -1.314 -0.260 0.036) 1.340 2.985 ( 1.314 -0.260 0.036) 1.340 3.036 ( -2.200 1.049 3.379) 4.166 3.036 ( 2.200 1.049 3.379) 4.166 3.090 ( -2.277 -0.595 -0.237) 2.365 3.090 ( 2.277 -0.595 -0.237) 2.365 3.108 ( -0.317 1.466 -0.617) 1.622 3.108 ( 0.317 1.466 -0.617) 1.622 3.227 ( -0.762 0.855 0.814) 1.405 3.227 ( 0.762 0.855 0.814) 1.405 3.287 ( -0.421 -0.548 0.102) 0.699 3.287 ( 0.421 -0.548 0.102) 0.699 3.375 ( -0.970 1.268 0.391) 1.643 3.375 ( 0.970 1.268 0.391) 1.643 3.435 ( -2.655 1.727 1.115) 3.358 3.435 ( 2.655 1.727 1.115) 3.358 3.459 ( -3.284 -0.486 1.157) 3.515 3.459 ( 3.284 -0.486 1.157) 3.515 3.526 ( -0.916 0.999 1.694) 2.170 3.526 ( 0.916 0.999 1.694) 2.170 3.565 ( -0.856 0.522 -0.407) 1.083 3.565 ( 0.856 0.522 -0.407) 1.083 3.600 ( -4.889 2.194 0.971) 5.446 3.600 ( 4.889 2.194 0.971) 5.446 3.614 ( -1.335 1.878 -0.176) 2.311 3.614 ( 1.335 1.878 -0.176) 2.311 3.673 ( -2.073 -3.281 0.947) 3.994 3.673 ( 2.073 -3.281 0.947) 3.994 3.766 ( -0.741 1.529 0.786) 1.872 3.766 ( 0.741 1.529 0.786) 1.872 3.802 ( -0.108 1.224 0.725) 1.426 3.802 ( 0.108 1.224 0.725) 1.426 3.935 ( -0.666 4.149 3.766) 5.643 3.935 ( 0.666 4.149 3.766) 5.643 4.001 ( -1.272 1.471 4.319) 4.737 4.001 ( 1.272 1.471 4.319) 4.737 4.072 ( -1.260 4.520 2.185) 5.176 4.072 ( 1.260 4.520 2.185) 5.176 4.108 ( -1.835 3.960 3.166) 5.392 4.108 ( 1.835 3.960 3.166) 5.392 4.183 ( -4.823 -0.568 1.278) 5.021 4.183 ( 4.823 -0.568 1.278) 5.021 4.266 ( -1.047 -0.727 -0.430) 1.345 4.266 ( 1.047 -0.727 -0.430) 1.345 4.314 ( -0.521 0.886 -1.984) 2.235 4.314 ( 0.521 0.886 -1.984) 2.235 4.362 ( -1.803 -1.710 0.770) 2.602 4.362 ( 1.803 -1.710 0.770) 2.602 4.395 ( -3.045 2.234 -0.928) 3.889 4.395 ( 3.045 2.234 -0.928) 3.889 4.529 ( -2.440 -3.862 -0.968) 4.670 4.529 ( 2.440 -3.862 -0.968) 4.670 4.573 ( -4.936 -0.039 -0.173) 4.939 4.573 ( 4.936 -0.039 -0.173) 4.939 4.699 ( -1.955 -0.777 -1.964) 2.878 4.699 ( 1.955 -0.777 -1.964) 2.878 4.894 ( -1.011 -1.978 -1.421) 2.637 4.894 ( 1.011 -1.978 -1.421) 2.637 4.948 ( -1.030 -0.970 0.071) 1.417 4.948 ( 1.030 -0.970 0.071) 1.417 4.976 ( -2.179 -3.562 -4.506) 6.143 4.976 ( 2.179 -3.562 -4.506) 6.143 5.098 ( -5.953 -3.709 -3.895) 8.022 5.098 ( 5.953 -3.709 -3.895) 8.022 5.369 ( -0.075 -0.042 0.048) 0.098 5.369 ( 0.075 -0.042 0.048) 0.098 5.406 ( -0.270 -1.227 -1.180) 1.723 5.406 ( 0.270 -1.227 -1.180) 1.723 5.480 ( -0.195 1.551 1.489) 2.158 5.480 ( 0.195 1.551 1.489) 2.158 5.490 ( -0.679 0.997 0.947) 1.533 5.490 ( 0.679 0.997 0.947) 1.533 6.944 ( -0.494 0.249 0.226) 0.597 6.944 ( 0.494 0.249 0.226) 0.597 6.971 ( -1.165 -0.683 -0.675) 1.509 6.971 ( 1.165 -0.683 -0.675) 1.509 7.186 ( -0.058 -0.425 -0.429) 0.606 7.186 ( 0.058 -0.425 -0.429) 0.606 7.210 ( -0.347 -1.390 -1.272) 1.916 7.210 ( 0.347 -1.390 -1.272) 1.916 7.295 ( -0.268 1.719 1.500) 2.297 7.295 ( 0.268 1.719 1.500) 2.297 7.363 ( -2.855 -1.213 -1.097) 3.290 7.363 ( 2.855 -1.213 -1.097) 3.290 7.570 ( -0.341 0.341 0.365) 0.605 7.570 ( 0.341 0.341 0.365) 0.605 7.577 ( -0.021 0.109 0.089) 0.142 7.577 ( 0.021 0.109 0.089) 0.142 ======================= Grid point 39 (10/11) ======================= q-point: (-0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.542 ( -2.748 -1.015 1.928) 3.507 0.542 ( -2.715 0.993 1.928) 3.474 0.542 ( 2.715 -0.993 1.928) 3.474 0.542 ( 2.748 1.015 1.928) 3.507 0.641 ( -2.728 -2.539 -1.346) 3.963 0.641 ( 2.202 -2.408 -1.346) 3.530 0.641 ( -2.202 2.408 -1.346) 3.530 0.641 ( 2.728 2.539 -1.346) 3.963 0.762 ( -0.459 -2.507 -0.561) 2.609 0.762 ( -0.003 -2.496 -0.561) 2.558 0.762 ( 0.003 2.496 -0.561) 2.558 0.762 ( 0.459 2.507 -0.561) 2.609 0.836 ( -3.416 -2.331 -2.948) 5.079 0.836 ( 0.941 -1.654 -2.948) 3.509 0.836 ( -0.941 1.654 -2.948) 3.509 0.836 ( 3.416 2.331 -2.948) 5.079 0.903 ( -0.089 -1.268 -3.192) 3.435 0.903 ( 0.036 -1.267 -3.192) 3.434 0.903 ( -0.036 1.267 -3.192) 3.434 0.903 ( 0.089 1.268 -3.192) 3.435 0.976 ( -1.020 -0.791 -0.018) 1.291 0.976 ( -0.498 -0.654 -0.018) 0.822 0.976 ( 0.498 0.654 -0.018) 0.822 0.976 ( 1.020 0.791 -0.018) 1.291 1.024 ( -1.512 -0.937 -2.153) 2.793 1.024 ( 1.430 -0.905 -2.153) 2.738 1.024 ( -1.430 0.905 -2.153) 2.738 1.024 ( 1.512 0.937 -2.153) 2.793 1.091 ( -2.296 -2.939 -2.181) 4.320 1.091 ( 2.193 -2.919 -2.181) 4.253 1.091 ( -2.193 2.919 -2.181) 4.253 1.091 ( 2.296 2.939 -2.181) 4.320 1.173 ( -1.301 -0.968 1.563) 2.252 1.173 ( -0.263 -0.728 1.563) 1.744 1.173 ( 0.263 0.728 1.563) 1.744 1.173 ( 1.301 0.968 1.563) 2.252 1.208 ( -1.563 -1.807 1.740) 2.956 1.208 ( 1.295 -1.754 1.740) 2.789 1.208 ( -1.295 1.754 1.740) 2.789 1.208 ( 1.563 1.807 1.740) 2.956 1.280 ( -2.422 -0.597 -1.627) 2.978 1.280 ( -2.108 -0.027 -1.627) 2.664 1.280 ( 2.108 0.027 -1.627) 2.664 1.280 ( 2.422 0.597 -1.627) 2.978 1.380 ( -1.137 -1.785 -1.543) 2.619 1.380 ( -0.531 -1.712 -1.543) 2.365 1.380 ( 0.531 1.712 -1.543) 2.365 1.380 ( 1.137 1.785 -1.543) 2.619 1.408 ( -1.718 -1.738 -2.024) 3.173 1.408 ( 1.716 -1.737 -2.024) 3.171 1.408 ( -1.716 1.737 -2.024) 3.171 1.408 ( 1.718 1.738 -2.024) 3.173 1.612 ( -2.998 -1.896 1.945) 4.045 1.612 ( 2.355 -1.654 1.945) 3.474 1.612 ( -2.355 1.654 1.945) 3.474 1.612 ( 2.998 1.896 1.945) 4.045 1.657 ( -4.557 -1.080 1.313) 4.864 1.657 ( -4.418 0.925 1.313) 4.701 1.657 ( 4.418 -0.925 1.313) 4.701 1.657 ( 4.557 1.080 1.313) 4.864 1.710 ( -3.830 -1.275 -0.136) 4.039 1.710 ( -2.906 -0.261 -0.136) 2.921 1.710 ( 2.906 0.261 -0.136) 2.921 1.710 ( 3.830 1.275 -0.136) 4.039 1.897 ( -4.643 -5.478 2.691) 7.669 1.897 ( 4.638 -5.477 2.691) 7.665 1.897 ( -4.638 5.477 2.691) 7.665 1.897 ( 4.643 5.478 2.691) 7.669 2.118 ( -4.420 -4.795 -4.551) 7.953 2.118 ( 4.070 -4.717 -4.551) 7.716 2.118 ( -4.070 4.717 -4.551) 7.716 2.118 ( 4.420 4.795 -4.551) 7.953 2.258 ( -1.144 -0.858 3.033) 3.353 2.258 ( 0.896 -0.781 3.033) 3.258 2.258 ( -0.896 0.781 3.033) 3.258 2.258 ( 1.144 0.858 3.033) 3.353 2.304 ( -1.233 -0.997 0.247) 1.605 2.304 ( 1.039 -0.941 0.247) 1.423 2.304 ( -1.039 0.941 0.247) 1.423 2.304 ( 1.233 0.997 0.247) 1.605 2.389 ( -0.616 -0.876 -0.712) 1.287 2.389 ( 0.560 -0.867 -0.712) 1.254 2.389 ( -0.560 0.867 -0.712) 1.254 2.389 ( 0.616 0.876 -0.712) 1.287 2.548 ( -0.822 -0.769 -1.353) 1.760 2.548 ( 0.821 -0.769 -1.353) 1.759 2.548 ( -0.821 0.769 -1.353) 1.759 2.548 ( 0.822 0.769 -1.353) 1.760 2.597 ( -0.675 -0.663 -5.090) 5.178 2.597 ( 0.667 -0.661 -5.090) 5.176 2.597 ( -0.667 0.661 -5.090) 5.176 2.597 ( 0.675 0.663 -5.090) 5.178 2.816 ( -1.141 -1.216 3.766) 4.119 2.816 ( 0.397 -1.092 3.766) 3.941 2.816 ( -0.397 1.092 3.766) 3.941 2.816 ( 1.141 1.216 3.766) 4.119 2.892 ( -0.729 -1.040 0.358) 1.319 2.892 ( 0.708 -1.036 0.358) 1.306 2.892 ( -0.708 1.036 0.358) 1.306 2.892 ( 0.729 1.040 0.358) 1.319 2.925 ( -1.678 -2.283 0.496) 2.876 2.925 ( -0.139 -2.124 0.496) 2.186 2.925 ( 0.139 2.124 0.496) 2.186 2.925 ( 1.678 2.283 0.496) 2.876 3.019 ( -2.498 -2.371 0.031) 3.444 3.019 ( 0.378 -2.025 0.031) 2.060 3.019 ( -0.378 2.025 0.031) 2.060 3.019 ( 2.498 2.371 0.031) 3.444 3.104 ( -0.523 -1.841 1.354) 2.344 3.104 ( 0.293 -1.828 1.354) 2.294 3.104 ( -0.293 1.828 1.354) 2.294 3.104 ( 0.523 1.841 1.354) 2.344 3.271 ( -1.701 -1.738 0.778) 2.554 3.271 ( -1.020 -1.599 0.778) 2.050 3.271 ( 1.020 1.599 0.778) 2.050 3.271 ( 1.701 1.738 0.778) 2.554 3.405 ( -2.277 -2.484 -0.159) 3.374 3.405 ( 0.230 -2.211 -0.159) 2.229 3.405 ( -0.230 2.211 -0.159) 2.229 3.405 ( 2.277 2.484 -0.159) 3.374 3.504 ( -2.019 -3.208 -0.188) 3.795 3.504 ( 1.635 -3.152 -0.188) 3.556 3.504 ( -1.635 3.152 -0.188) 3.556 3.504 ( 2.019 3.208 -0.188) 3.795 3.596 ( -1.164 -2.421 2.804) 3.883 3.596 ( 1.125 -2.416 2.804) 3.869 3.596 ( -1.125 2.416 2.804) 3.869 3.596 ( 1.164 2.421 2.804) 3.883 3.647 ( -3.127 -0.854 0.259) 3.252 3.647 ( -2.872 0.589 0.259) 2.943 3.647 ( 2.872 -0.589 0.259) 2.943 3.647 ( 3.127 0.854 0.259) 3.252 3.796 ( -1.379 -1.312 -0.105) 1.906 3.796 ( 1.044 -1.232 -0.105) 1.619 3.796 ( -1.044 1.232 -0.105) 1.619 3.796 ( 1.379 1.312 -0.105) 1.906 4.006 ( -2.276 -1.436 5.776) 6.372 4.006 ( 0.115 -0.878 5.776) 5.843 4.006 ( -0.115 0.878 5.776) 5.843 4.006 ( 2.276 1.436 5.776) 6.372 4.138 ( -1.974 -0.699 0.741) 2.221 4.138 ( -1.450 -0.200 0.741) 1.641 4.138 ( 1.450 0.200 0.741) 1.641 4.138 ( 1.974 0.699 0.741) 2.221 4.241 ( -2.273 -3.412 0.620) 4.146 4.241 ( 0.190 -3.218 0.620) 3.283 4.241 ( -0.190 3.218 0.620) 3.283 4.241 ( 2.273 3.412 0.620) 4.146 4.309 ( -2.842 -1.840 2.289) 4.087 4.309 ( 0.195 -1.174 2.289) 2.580 4.309 ( -0.195 1.174 2.289) 2.580 4.309 ( 2.842 1.840 2.289) 4.087 4.458 ( -4.203 -2.686 -2.713) 5.678 4.458 ( -1.103 -1.761 -2.713) 3.417 4.458 ( 1.103 1.761 -2.713) 3.417 4.458 ( 4.203 2.686 -2.713) 5.678 4.624 ( -4.007 -4.461 -1.238) 6.123 4.624 ( 2.719 -4.211 -1.238) 5.164 4.624 ( -2.719 4.211 -1.238) 5.164 4.624 ( 4.007 4.461 -1.238) 6.123 4.897 ( -1.987 -1.775 -2.903) 3.940 4.897 ( 0.837 -1.530 -2.903) 3.386 4.897 ( -0.837 1.530 -2.903) 3.386 4.897 ( 1.987 1.775 -2.903) 3.940 5.001 ( -4.428 -4.404 -2.485) 6.722 5.001 ( 3.981 -4.296 -2.485) 6.362 5.001 ( -3.981 4.296 -2.485) 6.362 5.001 ( 4.428 4.404 -2.485) 6.722 5.381 ( -0.567 -0.940 -0.965) 1.462 5.381 ( -0.319 -0.910 -0.965) 1.364 5.381 ( 0.319 0.910 -0.965) 1.364 5.381 ( 0.567 0.940 -0.965) 1.462 5.499 ( -0.259 -0.316 1.804) 1.850 5.499 ( 0.257 -0.316 1.804) 1.850 5.499 ( -0.257 0.316 1.804) 1.850 5.499 ( 0.259 0.316 1.804) 1.850 6.954 ( -0.711 -0.718 -0.465) 1.113 6.954 ( 0.540 -0.680 -0.465) 0.985 6.954 ( -0.540 0.680 -0.465) 0.985 6.954 ( 0.711 0.718 -0.465) 1.113 7.187 ( -0.436 -0.590 -0.992) 1.234 7.187 ( -0.096 -0.550 -0.992) 1.138 7.187 ( 0.096 0.550 -0.992) 1.138 7.187 ( 0.436 0.590 -0.992) 1.234 7.331 ( -1.765 -1.698 0.461) 2.492 7.331 ( 1.552 -1.645 0.461) 2.308 7.331 ( -1.552 1.645 0.461) 2.308 7.331 ( 1.765 1.698 0.461) 2.492 7.577 ( -0.172 -0.187 0.189) 0.316 7.577 ( 0.167 -0.186 0.189) 0.313 7.577 ( -0.167 0.186 0.189) 0.313 7.577 ( 0.172 0.187 0.189) 0.316 ======================= Grid point 78 (11/11) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 Number of triplets: 6 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.567 ( 0.000 0.000 0.000) 0.000 0.567 ( 0.000 0.000 0.000) 0.000 0.567 ( 0.000 0.000 0.000) 0.000 0.567 ( 0.000 0.000 0.000) 0.000 0.663 ( 0.000 0.000 0.000) 0.000 0.663 ( 0.000 0.000 0.000) 0.000 0.663 ( 0.000 0.000 0.000) 0.000 0.663 ( 0.000 0.000 0.000) 0.000 0.743 ( 0.000 0.000 0.000) 0.000 0.743 ( 0.000 0.000 0.000) 0.000 0.743 ( 0.000 0.000 0.000) 0.000 0.743 ( 0.000 0.000 0.000) 0.000 0.773 ( 0.000 0.000 0.000) 0.000 0.773 ( 0.000 0.000 0.000) 0.000 0.773 ( 0.000 0.000 0.000) 0.000 0.773 ( 0.000 0.000 0.000) 0.000 0.868 ( 0.000 0.000 0.000) 0.000 0.868 ( 0.000 0.000 0.000) 0.000 0.868 ( 0.000 0.000 0.000) 0.000 0.868 ( 0.000 0.000 0.000) 0.000 0.980 ( 0.000 0.000 0.000) 0.000 0.980 ( 0.000 0.000 0.000) 0.000 0.980 ( 0.000 0.000 0.000) 0.000 0.980 ( 0.000 0.000 0.000) 0.000 0.996 ( 0.000 0.000 0.000) 0.000 0.996 ( 0.000 0.000 0.000) 0.000 0.996 ( 0.000 0.000 0.000) 0.000 0.996 ( 0.000 0.000 0.000) 0.000 1.047 ( 0.000 0.000 0.000) 0.000 1.047 ( 0.000 0.000 0.000) 0.000 1.047 ( 0.000 0.000 0.000) 0.000 1.047 ( 0.000 0.000 0.000) 0.000 1.217 ( -0.000 -0.000 -0.000) 0.000 1.217 ( 0.000 0.000 0.000) 0.000 1.217 ( 0.000 0.000 0.000) 0.000 1.217 ( 0.000 0.000 0.000) 0.000 1.234 ( -0.000 -0.000 -0.000) 0.000 1.234 ( 0.000 0.000 0.000) 0.000 1.234 ( 0.000 0.000 0.000) 0.000 1.234 ( 0.000 0.000 0.000) 0.000 1.242 ( -0.000 -0.000 -0.000) 0.000 1.242 ( -0.000 -0.000 -0.000) 0.000 1.242 ( 0.000 0.000 0.000) 0.000 1.242 ( 0.000 0.000 0.000) 0.000 1.337 ( 0.000 0.000 0.000) 0.000 1.337 ( 0.000 0.000 0.000) 0.000 1.337 ( 0.000 0.000 0.000) 0.000 1.337 ( 0.000 0.000 0.000) 0.000 1.385 ( 0.000 0.000 0.000) 0.000 1.385 ( 0.000 0.000 0.000) 0.000 1.385 ( 0.000 0.000 0.000) 0.000 1.385 ( 0.000 0.000 0.000) 0.000 1.647 ( 0.000 0.000 0.000) 0.000 1.647 ( 0.000 0.000 0.000) 0.000 1.647 ( 0.000 0.000 0.000) 0.000 1.647 ( 0.000 0.000 0.000) 0.000 1.680 ( 0.000 0.000 0.000) 0.000 1.680 ( 0.000 0.000 0.000) 0.000 1.680 ( 0.000 0.000 0.000) 0.000 1.680 ( 0.000 0.000 0.000) 0.000 1.702 ( -0.000 -0.000 -0.000) 0.000 1.702 ( -0.000 -0.000 -0.000) 0.000 1.702 ( 0.000 0.000 0.000) 0.000 1.702 ( 0.000 0.000 0.000) 0.000 1.991 ( -0.000 -0.000 -0.000) 0.000 1.991 ( 0.000 0.000 0.000) 0.000 1.991 ( -0.000 -0.000 -0.000) 0.000 1.991 ( 0.000 0.000 0.000) 0.000 1.999 ( 0.000 0.000 0.000) 0.000 1.999 ( 0.000 0.000 0.000) 0.000 1.999 ( 0.000 0.000 0.000) 0.000 1.999 ( 0.000 0.000 0.000) 0.000 2.305 ( 0.000 0.000 0.000) 0.000 2.305 ( 0.000 0.000 0.000) 0.000 2.305 ( 0.000 0.000 0.000) 0.000 2.305 ( 0.000 0.000 0.000) 0.000 2.311 ( 0.000 0.000 0.000) 0.000 2.311 ( 0.000 0.000 0.000) 0.000 2.311 ( 0.000 0.000 0.000) 0.000 2.311 ( 0.000 0.000 0.000) 0.000 2.386 ( 0.000 0.000 0.000) 0.000 2.386 ( 0.000 0.000 0.000) 0.000 2.386 ( 0.000 0.000 0.000) 0.000 2.386 ( 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 2.521 ( 0.000 0.000 0.000) 0.000 2.521 ( 0.000 0.000 0.000) 0.000 2.533 ( 0.000 0.000 0.000) 0.000 2.533 ( 0.000 0.000 0.000) 0.000 2.533 ( 0.000 0.000 0.000) 0.000 2.533 ( 0.000 0.000 0.000) 0.000 2.859 ( 0.000 0.000 0.000) 0.000 2.859 ( 0.000 0.000 0.000) 0.000 2.859 ( 0.000 0.000 0.000) 0.000 2.859 ( 0.000 0.000 0.000) 0.000 2.900 ( 0.000 0.000 0.000) 0.000 2.900 ( 0.000 0.000 0.000) 0.000 2.900 ( 0.000 0.000 0.000) 0.000 2.900 ( 0.000 0.000 0.000) 0.000 2.942 ( 0.000 0.000 0.000) 0.000 2.942 ( 0.000 0.000 0.000) 0.000 2.942 ( 0.000 0.000 0.000) 0.000 2.942 ( 0.000 0.000 0.000) 0.000 3.004 ( 0.000 0.000 0.000) 0.000 3.004 ( 0.000 0.000 0.000) 0.000 3.004 ( 0.000 0.000 0.000) 0.000 3.004 ( 0.000 0.000 0.000) 0.000 3.116 ( 0.000 0.000 0.000) 0.000 3.116 ( 0.000 0.000 0.000) 0.000 3.116 ( 0.000 0.000 0.000) 0.000 3.116 ( 0.000 0.000 0.000) 0.000 3.321 ( -0.000 -0.000 -0.000) 0.000 3.321 ( -0.000 -0.000 -0.000) 0.000 3.321 ( 0.000 0.000 0.000) 0.000 3.321 ( 0.000 0.000 0.000) 0.000 3.372 ( 0.000 0.000 0.000) 0.000 3.372 ( 0.000 0.000 0.000) 0.000 3.372 ( 0.000 0.000 0.000) 0.000 3.372 ( 0.000 0.000 0.000) 0.000 3.492 ( 0.000 0.000 0.000) 0.000 3.492 ( 0.000 0.000 0.000) 0.000 3.492 ( 0.000 0.000 0.000) 0.000 3.492 ( 0.000 0.000 0.000) 0.000 3.636 ( 0.000 0.000 0.000) 0.000 3.636 ( 0.000 0.000 0.000) 0.000 3.636 ( 0.000 0.000 0.000) 0.000 3.636 ( 0.000 0.000 0.000) 0.000 3.662 ( 0.000 0.000 0.000) 0.000 3.662 ( 0.000 0.000 0.000) 0.000 3.662 ( 0.000 0.000 0.000) 0.000 3.662 ( 0.000 0.000 0.000) 0.000 3.787 ( 0.000 0.000 0.000) 0.000 3.787 ( 0.000 0.000 0.000) 0.000 3.787 ( 0.000 0.000 0.000) 0.000 3.787 ( 0.000 0.000 0.000) 0.000 4.082 ( -0.000 -0.000 -0.000) 0.000 4.082 ( 0.000 0.000 0.000) 0.000 4.082 ( 0.000 0.000 0.000) 0.000 4.082 ( 0.000 0.000 0.000) 0.000 4.133 ( -0.000 -0.000 -0.000) 0.000 4.133 ( 0.000 0.000 0.000) 0.000 4.133 ( 0.000 0.000 0.000) 0.000 4.133 ( 0.000 0.000 0.000) 0.000 4.282 ( 0.000 0.000 0.000) 0.000 4.282 ( 0.000 0.000 0.000) 0.000 4.282 ( 0.000 0.000 0.000) 0.000 4.282 ( 0.000 0.000 0.000) 0.000 4.345 ( 0.000 0.000 0.000) 0.000 4.345 ( 0.000 0.000 0.000) 0.000 4.345 ( 0.000 0.000 0.000) 0.000 4.345 ( 0.000 0.000 0.000) 0.000 4.406 ( 0.000 0.000 0.000) 0.000 4.406 ( 0.000 0.000 0.000) 0.000 4.406 ( 0.000 0.000 0.000) 0.000 4.406 ( 0.000 0.000 0.000) 0.000 4.596 ( 0.000 0.000 0.000) 0.000 4.596 ( 0.000 0.000 0.000) 0.000 4.596 ( 0.000 0.000 0.000) 0.000 4.596 ( 0.000 0.000 0.000) 0.000 4.868 ( 0.000 0.000 0.000) 0.000 4.868 ( 0.000 0.000 0.000) 0.000 4.868 ( 0.000 0.000 0.000) 0.000 4.868 ( 0.000 0.000 0.000) 0.000 4.961 ( 0.000 0.000 0.000) 0.000 4.961 ( 0.000 0.000 0.000) 0.000 4.961 ( 0.000 0.000 0.000) 0.000 4.961 ( 0.000 0.000 0.000) 0.000 5.371 ( 0.000 0.000 0.000) 0.000 5.371 ( 0.000 0.000 0.000) 0.000 5.371 ( 0.000 0.000 0.000) 0.000 5.371 ( 0.000 0.000 0.000) 0.000 5.520 ( 0.000 0.000 0.000) 0.000 5.520 ( 0.000 0.000 0.000) 0.000 5.520 ( 0.000 0.000 0.000) 0.000 5.520 ( 0.000 0.000 0.000) 0.000 6.948 ( 0.000 0.000 0.000) 0.000 6.948 ( 0.000 0.000 0.000) 0.000 6.948 ( 0.000 0.000 0.000) 0.000 6.948 ( 0.000 0.000 0.000) 0.000 7.175 ( 0.000 0.000 0.000) 0.000 7.175 ( 0.000 0.000 0.000) 0.000 7.175 ( 0.000 0.000 0.000) 0.000 7.175 ( 0.000 0.000 0.000) 0.000 7.337 ( 0.000 0.000 0.000) 0.000 7.337 ( 0.000 0.000 0.000) 0.000 7.337 ( 0.000 0.000 0.000) 0.000 7.337 ( 0.000 0.000 0.000) 0.000 7.579 ( 0.000 0.000 0.000) 0.000 7.579 ( 0.000 0.000 0.000) 0.000 7.579 ( 0.000 0.000 0.000) 0.000 7.579 ( 0.000 0.000 0.000) 0.000 =================== 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 3/12288 10.0 2.000 2.000 2.000 0.000 0.000 -0.000 3/12288 20.0 0.618 0.618 0.618 0.000 0.000 -0.000 3/12288 30.0 0.369 0.369 0.369 0.000 0.000 -0.000 3/12288 40.0 0.266 0.266 0.266 0.000 0.000 -0.000 3/12288 50.0 0.210 0.210 0.210 0.000 0.000 -0.000 3/12288 60.0 0.175 0.175 0.175 0.000 0.000 -0.000 3/12288 70.0 0.150 0.150 0.150 0.000 0.000 -0.000 3/12288 80.0 0.132 0.132 0.132 0.000 0.000 -0.000 3/12288 90.0 0.118 0.118 0.118 0.000 0.000 -0.000 3/12288 100.0 0.107 0.107 0.107 0.000 0.000 -0.000 3/12288 110.0 0.098 0.098 0.098 0.000 0.000 -0.000 3/12288 120.0 0.090 0.090 0.090 0.000 0.000 -0.000 3/12288 130.0 0.083 0.083 0.083 0.000 0.000 -0.000 3/12288 140.0 0.078 0.078 0.078 0.000 0.000 -0.000 3/12288 150.0 0.073 0.073 0.073 0.000 0.000 -0.000 3/12288 160.0 0.068 0.068 0.068 0.000 0.000 -0.000 3/12288 170.0 0.064 0.064 0.064 0.000 0.000 -0.000 3/12288 180.0 0.061 0.061 0.061 0.000 0.000 -0.000 3/12288 190.0 0.058 0.058 0.058 0.000 0.000 -0.000 3/12288 200.0 0.055 0.055 0.055 0.000 0.000 -0.000 3/12288 210.0 0.053 0.053 0.053 0.000 0.000 -0.000 3/12288 220.0 0.050 0.050 0.050 0.000 0.000 -0.000 3/12288 230.0 0.048 0.048 0.048 0.000 0.000 -0.000 3/12288 240.0 0.046 0.046 0.046 0.000 0.000 -0.000 3/12288 250.0 0.044 0.044 0.044 0.000 0.000 -0.000 3/12288 260.0 0.043 0.043 0.043 0.000 0.000 -0.000 3/12288 270.0 0.041 0.041 0.041 0.000 0.000 -0.000 3/12288 280.0 0.040 0.040 0.040 0.000 0.000 -0.000 3/12288 290.0 0.038 0.038 0.038 0.000 0.000 -0.000 3/12288 300.0 0.037 0.037 0.037 0.000 0.000 -0.000 3/12288 310.0 0.036 0.036 0.036 0.000 0.000 -0.000 3/12288 320.0 0.035 0.035 0.035 0.000 0.000 -0.000 3/12288 330.0 0.034 0.034 0.034 0.000 0.000 -0.000 3/12288 340.0 0.033 0.033 0.033 0.000 0.000 -0.000 3/12288 350.0 0.032 0.032 0.032 0.000 0.000 -0.000 3/12288 360.0 0.031 0.031 0.031 0.000 0.000 -0.000 3/12288 370.0 0.030 0.030 0.030 0.000 0.000 -0.000 3/12288 380.0 0.029 0.029 0.029 0.000 0.000 -0.000 3/12288 390.0 0.029 0.029 0.029 0.000 0.000 -0.000 3/12288 400.0 0.028 0.028 0.028 0.000 0.000 -0.000 3/12288 410.0 0.027 0.027 0.027 0.000 0.000 -0.000 3/12288 420.0 0.027 0.027 0.027 0.000 0.000 -0.000 3/12288 430.0 0.026 0.026 0.026 0.000 0.000 -0.000 3/12288 440.0 0.025 0.025 0.025 0.000 0.000 -0.000 3/12288 450.0 0.025 0.025 0.025 0.000 0.000 -0.000 3/12288 460.0 0.024 0.024 0.024 0.000 0.000 -0.000 3/12288 470.0 0.024 0.024 0.024 0.000 0.000 -0.000 3/12288 480.0 0.023 0.023 0.023 0.000 0.000 -0.000 3/12288 490.0 0.023 0.023 0.023 0.000 0.000 -0.000 3/12288 500.0 0.022 0.022 0.022 0.000 0.000 -0.000 3/12288 510.0 0.022 0.022 0.022 0.000 0.000 -0.000 3/12288 520.0 0.022 0.022 0.022 0.000 0.000 -0.000 3/12288 530.0 0.021 0.021 0.021 0.000 0.000 -0.000 3/12288 540.0 0.021 0.021 0.021 0.000 0.000 -0.000 3/12288 550.0 0.020 0.020 0.020 0.000 0.000 -0.000 3/12288 560.0 0.020 0.020 0.020 0.000 0.000 -0.000 3/12288 570.0 0.020 0.020 0.020 0.000 0.000 -0.000 3/12288 580.0 0.019 0.019 0.019 0.000 0.000 -0.000 3/12288 590.0 0.019 0.019 0.019 0.000 0.000 -0.000 3/12288 600.0 0.019 0.019 0.019 0.000 0.000 -0.000 3/12288 610.0 0.018 0.018 0.018 0.000 0.000 -0.000 3/12288 620.0 0.018 0.018 0.018 0.000 0.000 -0.000 3/12288 630.0 0.018 0.018 0.018 0.000 0.000 -0.000 3/12288 640.0 0.017 0.017 0.017 0.000 0.000 -0.000 3/12288 650.0 0.017 0.017 0.017 0.000 0.000 -0.000 3/12288 660.0 0.017 0.017 0.017 0.000 0.000 -0.000 3/12288 670.0 0.017 0.017 0.017 0.000 0.000 -0.000 3/12288 680.0 0.016 0.016 0.016 0.000 0.000 -0.000 3/12288 690.0 0.016 0.016 0.016 0.000 0.000 -0.000 3/12288 700.0 0.016 0.016 0.016 0.000 0.000 -0.000 3/12288 710.0 0.016 0.016 0.016 0.000 0.000 -0.000 3/12288 720.0 0.016 0.016 0.016 0.000 0.000 -0.000 3/12288 730.0 0.015 0.015 0.015 0.000 0.000 -0.000 3/12288 740.0 0.015 0.015 0.015 0.000 0.000 -0.000 3/12288 750.0 0.015 0.015 0.015 0.000 0.000 -0.000 3/12288 760.0 0.015 0.015 0.015 0.000 0.000 -0.000 3/12288 770.0 0.015 0.015 0.015 0.000 0.000 -0.000 3/12288 780.0 0.014 0.014 0.014 0.000 0.000 -0.000 3/12288 790.0 0.014 0.014 0.014 0.000 0.000 -0.000 3/12288 800.0 0.014 0.014 0.014 0.000 0.000 -0.000 3/12288 810.0 0.014 0.014 0.014 0.000 0.000 -0.000 3/12288 820.0 0.014 0.014 0.014 0.000 0.000 -0.000 3/12288 830.0 0.014 0.014 0.014 0.000 0.000 -0.000 3/12288 840.0 0.013 0.013 0.013 0.000 0.000 -0.000 3/12288 850.0 0.013 0.013 0.013 0.000 0.000 -0.000 3/12288 860.0 0.013 0.013 0.013 0.000 0.000 -0.000 3/12288 870.0 0.013 0.013 0.013 0.000 0.000 -0.000 3/12288 880.0 0.013 0.013 0.013 0.000 0.000 -0.000 3/12288 890.0 0.013 0.013 0.013 0.000 0.000 -0.000 3/12288 900.0 0.012 0.012 0.012 0.000 0.000 -0.000 3/12288 910.0 0.012 0.012 0.012 0.000 0.000 -0.000 3/12288 920.0 0.012 0.012 0.012 0.000 0.000 -0.000 3/12288 930.0 0.012 0.012 0.012 0.000 0.000 -0.000 3/12288 940.0 0.012 0.012 0.012 0.000 0.000 -0.000 3/12288 950.0 0.012 0.012 0.012 0.000 0.000 -0.000 3/12288 960.0 0.012 0.012 0.012 0.000 0.000 -0.000 3/12288 970.0 0.012 0.012 0.012 0.000 0.000 -0.000 3/12288 980.0 0.011 0.011 0.011 0.000 0.000 -0.000 3/12288 990.0 0.011 0.011 0.011 0.000 0.000 -0.000 3/12288 1000.0 0.011 0.011 0.011 0.000 0.000 -0.000 3/12288 Thermal conductivity related properties were written into "kappa-m444.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:31:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|