----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 07:45:19]------------------------- Compiled with OpenMP support (max 32 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 12.364147010000002 0.000000000000000 0.000000000000000 b 0.000000000000000 12.364147010000002 0.000000000000000 c 0.000000000000000 0.000000000000000 12.364147010000002 Atomic positions (fractional): *1 Br 0.44547393287391 0.70461522981141 0.95022756758079 79.904 2 Br 0.94547393287391 0.79538477018859 0.04977243241921 79.904 3 Br 0.55452606712609 0.20461522981141 0.54977243241921 79.904 4 Br 0.79538477018859 0.04977243241921 0.94547393287391 79.904 5 Br 0.54977243241921 0.55452606712609 0.20461522981141 79.904 6 Br 0.04977243241921 0.94547393287391 0.79538477018859 79.904 7 Br 0.70461522981141 0.95022756758079 0.44547393287391 79.904 8 Br 0.95022756758079 0.44547393287391 0.70461522981141 79.904 9 Br 0.20461522981141 0.54977243241921 0.55452606712609 79.904 10 Br 0.29538477018859 0.45022756758080 0.05452606712610 79.904 11 Br 0.45022756758080 0.05452606712610 0.29538477018859 79.904 12 Br 0.05452606712610 0.29538477018859 0.45022756758080 79.904 13 Br 0.55452606712609 0.29538477018859 0.04977243241921 79.904 14 Br 0.05452606712610 0.20461522981141 0.95022756758079 79.904 15 Br 0.44547393287391 0.79538477018859 0.45022756758080 79.904 *16 Br 0.32850890864220 0.17149109135780 0.82850890864220 79.904 17 Br 0.20461522981141 0.95022756758079 0.05452606712610 79.904 18 Br 0.95022756758079 0.05452606712610 0.20461522981141 79.904 19 Br 0.29538477018859 0.04977243241921 0.55452606712609 79.904 20 Br 0.04977243241921 0.55452606712609 0.29538477018859 79.904 21 Br 0.79538477018859 0.45022756758080 0.44547393287391 79.904 22 Br 0.70461522981141 0.54977243241921 0.94547393287391 79.904 23 Br 0.54977243241921 0.94547393287391 0.70461522981141 79.904 24 Br 0.94547393287391 0.70461522981141 0.54977243241921 79.904 25 Br 0.67149109135780 0.82850890864220 0.17149109135780 79.904 26 Br 0.82850890864220 0.17149109135780 0.67149109135780 79.904 27 Br 0.17149109135780 0.67149109135780 0.82850890864220 79.904 28 Br 0.32850890864220 0.32850890864220 0.32850890864220 79.904 *29 Br 0.50000000000000 0.50000000000000 0.50000000000000 79.904 30 Br 0.00000000000000 0.50000000000000 0.00000000000000 79.904 31 Br 0.00000000000000 0.00000000000000 0.50000000000000 79.904 32 Br 0.50000000000000 0.00000000000000 0.00000000000000 79.904 33 Br 0.67149109135780 0.67149109135780 0.67149109135780 79.904 34 Br 0.82850890864220 0.32850890864220 0.17149109135780 79.904 35 Br 0.17149109135780 0.82850890864220 0.32850890864220 79.904 36 Br 0.45022756758080 0.44547393287391 0.79538477018859 79.904 *37 In 0.31814882455420 0.92698129195052 0.82391121251694 114.818 38 In 0.81814882455420 0.57301870804948 0.17608878748306 114.818 39 In 0.68185117544580 0.42698129195052 0.67608878748306 114.818 40 In 0.57301870804948 0.17608878748306 0.81814882455420 114.818 41 In 0.67608878748306 0.68185117544580 0.42698129195052 114.818 42 In 0.17608878748306 0.81814882455420 0.57301870804948 114.818 43 In 0.92698129195052 0.82391121251694 0.31814882455420 114.818 44 In 0.82391121251694 0.31814882455420 0.92698129195052 114.818 45 In 0.42698129195052 0.67608878748306 0.68185117544580 114.818 46 In 0.07301870804948 0.32391121251694 0.18185117544581 114.818 47 In 0.32391121251694 0.18185117544581 0.07301870804948 114.818 48 In 0.18185117544581 0.07301870804948 0.32391121251694 114.818 49 In 0.68185117544580 0.07301870804948 0.17608878748306 114.818 50 In 0.18185117544581 0.42698129195052 0.82391121251694 114.818 51 In 0.31814882455420 0.57301870804948 0.32391121251694 114.818 52 In 0.42698129195052 0.82391121251694 0.18185117544581 114.818 53 In 0.32391121251694 0.31814882455420 0.57301870804948 114.818 54 In 0.82391121251694 0.18185117544581 0.42698129195052 114.818 55 In 0.07301870804948 0.17608878748306 0.68185117544580 114.818 56 In 0.17608878748306 0.68185117544580 0.07301870804948 114.818 57 In 0.57301870804948 0.32391121251694 0.31814882455420 114.818 58 In 0.92698129195052 0.67608878748306 0.81814882455420 114.818 59 In 0.67608878748306 0.81814882455420 0.92698129195052 114.818 60 In 0.81814882455420 0.92698129195052 0.67608878748306 114.818 *61 In 0.00000000000000 0.00000000000000 0.00000000000000 114.818 62 In 0.00000000000000 0.50000000000000 0.50000000000000 114.818 63 In 0.50000000000000 0.50000000000000 0.00000000000000 114.818 64 In 0.50000000000000 0.00000000000000 0.50000000000000 114.818 -------------------------------- unit cell --------------------------------- Lattice vectors: a 12.364147010000002 0.000000000000000 0.000000000000000 b 0.000000000000000 12.364147010000002 0.000000000000000 c 0.000000000000000 0.000000000000000 12.364147010000002 Atomic positions (fractional): *1 Br 0.44547393287391 0.70461522981141 0.95022756758079 79.904 > 1 2 Br 0.94547393287391 0.79538477018859 0.04977243241921 79.904 > 2 3 Br 0.55452606712609 0.20461522981141 0.54977243241921 79.904 > 3 4 Br 0.79538477018859 0.04977243241921 0.94547393287391 79.904 > 4 5 Br 0.54977243241921 0.55452606712609 0.20461522981141 79.904 > 5 6 Br 0.04977243241921 0.94547393287391 0.79538477018859 79.904 > 6 7 Br 0.70461522981141 0.95022756758079 0.44547393287391 79.904 > 7 8 Br 0.95022756758079 0.44547393287391 0.70461522981141 79.904 > 8 9 Br 0.20461522981141 0.54977243241921 0.55452606712609 79.904 > 9 10 Br 0.29538477018859 0.45022756758080 0.05452606712610 79.904 > 10 11 Br 0.45022756758080 0.05452606712610 0.29538477018859 79.904 > 11 12 Br 0.05452606712610 0.29538477018859 0.45022756758080 79.904 > 12 13 Br 0.55452606712609 0.29538477018859 0.04977243241921 79.904 > 13 14 Br 0.05452606712610 0.20461522981141 0.95022756758079 79.904 > 14 15 Br 0.44547393287391 0.79538477018859 0.45022756758080 79.904 > 15 *16 Br 0.32850890864220 0.17149109135780 0.82850890864220 79.904 > 16 17 Br 0.20461522981141 0.95022756758079 0.05452606712610 79.904 > 17 18 Br 0.95022756758079 0.05452606712610 0.20461522981141 79.904 > 18 19 Br 0.29538477018859 0.04977243241921 0.55452606712609 79.904 > 19 20 Br 0.04977243241921 0.55452606712609 0.29538477018859 79.904 > 20 21 Br 0.79538477018859 0.45022756758080 0.44547393287391 79.904 > 21 22 Br 0.70461522981141 0.54977243241921 0.94547393287391 79.904 > 22 23 Br 0.54977243241921 0.94547393287391 0.70461522981141 79.904 > 23 24 Br 0.94547393287391 0.70461522981141 0.54977243241921 79.904 > 24 25 Br 0.67149109135780 0.82850890864220 0.17149109135780 79.904 > 25 26 Br 0.82850890864220 0.17149109135780 0.67149109135780 79.904 > 26 27 Br 0.17149109135780 0.67149109135780 0.82850890864220 79.904 > 27 28 Br 0.32850890864220 0.32850890864220 0.32850890864220 79.904 > 28 *29 Br 0.50000000000000 0.50000000000000 0.50000000000000 79.904 > 29 30 Br 0.00000000000000 0.50000000000000 0.00000000000000 79.904 > 30 31 Br 0.00000000000000 0.00000000000000 0.50000000000000 79.904 > 31 32 Br 0.50000000000000 0.00000000000000 0.00000000000000 79.904 > 32 33 Br 0.67149109135780 0.67149109135780 0.67149109135780 79.904 > 33 34 Br 0.82850890864220 0.32850890864220 0.17149109135780 79.904 > 34 35 Br 0.17149109135780 0.82850890864220 0.32850890864220 79.904 > 35 36 Br 0.45022756758080 0.44547393287391 0.79538477018859 79.904 > 36 *37 In 0.31814882455420 0.92698129195052 0.82391121251694 114.818 > 37 38 In 0.81814882455420 0.57301870804948 0.17608878748306 114.818 > 38 39 In 0.68185117544580 0.42698129195052 0.67608878748306 114.818 > 39 40 In 0.57301870804948 0.17608878748306 0.81814882455420 114.818 > 40 41 In 0.67608878748306 0.68185117544580 0.42698129195052 114.818 > 41 42 In 0.17608878748306 0.81814882455420 0.57301870804948 114.818 > 42 43 In 0.92698129195052 0.82391121251694 0.31814882455420 114.818 > 43 44 In 0.82391121251694 0.31814882455420 0.92698129195052 114.818 > 44 45 In 0.42698129195052 0.67608878748306 0.68185117544580 114.818 > 45 46 In 0.07301870804948 0.32391121251694 0.18185117544581 114.818 > 46 47 In 0.32391121251694 0.18185117544581 0.07301870804948 114.818 > 47 48 In 0.18185117544581 0.07301870804948 0.32391121251694 114.818 > 48 49 In 0.68185117544580 0.07301870804948 0.17608878748306 114.818 > 49 50 In 0.18185117544581 0.42698129195052 0.82391121251694 114.818 > 50 51 In 0.31814882455420 0.57301870804948 0.32391121251694 114.818 > 51 52 In 0.42698129195052 0.82391121251694 0.18185117544581 114.818 > 52 53 In 0.32391121251694 0.31814882455420 0.57301870804948 114.818 > 53 54 In 0.82391121251694 0.18185117544581 0.42698129195052 114.818 > 54 55 In 0.07301870804948 0.17608878748306 0.68185117544580 114.818 > 55 56 In 0.17608878748306 0.68185117544580 0.07301870804948 114.818 > 56 57 In 0.57301870804948 0.32391121251694 0.31814882455420 114.818 > 57 58 In 0.92698129195052 0.67608878748306 0.81814882455420 114.818 > 58 59 In 0.67608878748306 0.81814882455420 0.92698129195052 114.818 > 59 60 In 0.81814882455420 0.92698129195052 0.67608878748306 114.818 > 60 *61 In 0.00000000000000 0.00000000000000 0.00000000000000 114.818 > 61 62 In 0.00000000000000 0.50000000000000 0.50000000000000 114.818 > 62 63 In 0.50000000000000 0.50000000000000 0.00000000000000 114.818 > 63 64 In 0.50000000000000 0.00000000000000 0.50000000000000 114.818 > 64 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.364147010000002 0.000000000000000 0.000000000000000 b 0.000000000000000 12.364147010000002 0.000000000000000 c 0.000000000000000 0.000000000000000 12.364147010000002 Atomic positions (fractional): *1 Br 0.44547393287391 0.70461522981141 0.95022756758079 79.904 > 1 2 Br 0.94547393287391 0.79538477018859 0.04977243241921 79.904 > 2 3 Br 0.55452606712609 0.20461522981141 0.54977243241921 79.904 > 3 4 Br 0.79538477018859 0.04977243241921 0.94547393287391 79.904 > 4 5 Br 0.54977243241921 0.55452606712609 0.20461522981141 79.904 > 5 6 Br 0.04977243241921 0.94547393287391 0.79538477018859 79.904 > 6 7 Br 0.70461522981141 0.95022756758079 0.44547393287391 79.904 > 7 8 Br 0.95022756758079 0.44547393287391 0.70461522981141 79.904 > 8 9 Br 0.20461522981141 0.54977243241921 0.55452606712609 79.904 > 9 10 Br 0.29538477018859 0.45022756758080 0.05452606712610 79.904 > 10 11 Br 0.45022756758080 0.05452606712610 0.29538477018859 79.904 > 11 12 Br 0.05452606712610 0.29538477018859 0.45022756758080 79.904 > 12 13 Br 0.55452606712609 0.29538477018859 0.04977243241921 79.904 > 13 14 Br 0.05452606712610 0.20461522981141 0.95022756758079 79.904 > 14 15 Br 0.44547393287391 0.79538477018859 0.45022756758080 79.904 > 15 *16 Br 0.32850890864220 0.17149109135780 0.82850890864220 79.904 > 16 17 Br 0.20461522981141 0.95022756758079 0.05452606712610 79.904 > 17 18 Br 0.95022756758079 0.05452606712610 0.20461522981141 79.904 > 18 19 Br 0.29538477018859 0.04977243241921 0.55452606712609 79.904 > 19 20 Br 0.04977243241921 0.55452606712609 0.29538477018859 79.904 > 20 21 Br 0.79538477018859 0.45022756758080 0.44547393287391 79.904 > 21 22 Br 0.70461522981141 0.54977243241921 0.94547393287391 79.904 > 22 23 Br 0.54977243241921 0.94547393287391 0.70461522981141 79.904 > 23 24 Br 0.94547393287391 0.70461522981141 0.54977243241921 79.904 > 24 25 Br 0.67149109135780 0.82850890864220 0.17149109135780 79.904 > 25 26 Br 0.82850890864220 0.17149109135780 0.67149109135780 79.904 > 26 27 Br 0.17149109135780 0.67149109135780 0.82850890864220 79.904 > 27 28 Br 0.32850890864220 0.32850890864220 0.32850890864220 79.904 > 28 *29 Br 0.50000000000000 0.50000000000000 0.50000000000000 79.904 > 29 30 Br 0.00000000000000 0.50000000000000 0.00000000000000 79.904 > 30 31 Br 0.00000000000000 0.00000000000000 0.50000000000000 79.904 > 31 32 Br 0.50000000000000 0.00000000000000 0.00000000000000 79.904 > 32 33 Br 0.67149109135780 0.67149109135780 0.67149109135780 79.904 > 33 34 Br 0.82850890864220 0.32850890864220 0.17149109135780 79.904 > 34 35 Br 0.17149109135780 0.82850890864220 0.32850890864220 79.904 > 35 36 Br 0.45022756758080 0.44547393287391 0.79538477018859 79.904 > 36 *37 In 0.31814882455420 0.92698129195052 0.82391121251694 114.818 > 37 38 In 0.81814882455420 0.57301870804948 0.17608878748306 114.818 > 38 39 In 0.68185117544580 0.42698129195052 0.67608878748306 114.818 > 39 40 In 0.57301870804948 0.17608878748306 0.81814882455420 114.818 > 40 41 In 0.67608878748306 0.68185117544580 0.42698129195052 114.818 > 41 42 In 0.17608878748306 0.81814882455420 0.57301870804948 114.818 > 42 43 In 0.92698129195052 0.82391121251694 0.31814882455420 114.818 > 43 44 In 0.82391121251694 0.31814882455420 0.92698129195052 114.818 > 44 45 In 0.42698129195052 0.67608878748306 0.68185117544580 114.818 > 45 46 In 0.07301870804948 0.32391121251694 0.18185117544581 114.818 > 46 47 In 0.32391121251694 0.18185117544581 0.07301870804948 114.818 > 47 48 In 0.18185117544581 0.07301870804948 0.32391121251694 114.818 > 48 49 In 0.68185117544580 0.07301870804948 0.17608878748306 114.818 > 49 50 In 0.18185117544581 0.42698129195052 0.82391121251694 114.818 > 50 51 In 0.31814882455420 0.57301870804948 0.32391121251694 114.818 > 51 52 In 0.42698129195052 0.82391121251694 0.18185117544581 114.818 > 52 53 In 0.32391121251694 0.31814882455420 0.57301870804948 114.818 > 53 54 In 0.82391121251694 0.18185117544581 0.42698129195052 114.818 > 54 55 In 0.07301870804948 0.17608878748306 0.68185117544580 114.818 > 55 56 In 0.17608878748306 0.68185117544580 0.07301870804948 114.818 > 56 57 In 0.57301870804948 0.32391121251694 0.31814882455420 114.818 > 57 58 In 0.92698129195052 0.67608878748306 0.81814882455420 114.818 > 58 59 In 0.67608878748306 0.81814882455420 0.92698129195052 114.818 > 59 60 In 0.81814882455420 0.92698129195052 0.67608878748306 114.818 > 60 *61 In 0.00000000000000 0.00000000000000 0.00000000000000 114.818 > 61 62 In 0.00000000000000 0.50000000000000 0.50000000000000 114.818 > 62 63 In 0.50000000000000 0.50000000000000 0.00000000000000 114.818 > 63 64 In 0.50000000000000 0.00000000000000 0.50000000000000 114.818 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.3944514 0.0000000 0.0000000 0.0000000 7.3944514 0.0000000 0.0000000 0.0000000 7.3944514 -------------------------- Born effective charges -------------------------- 1 Br -1.6147519 -0.0725315 0.1813198 -0.0848328 -1.9776927 -0.0957634 0.2554791 0.0735355 -1.9414401 2 Br -1.6147519 0.0725315 -0.1813198 0.0848328 -1.9776927 -0.0957634 -0.2554791 0.0735355 -1.9414401 3 Br -1.6147519 0.0725315 0.1813198 0.0848328 -1.9776927 0.0957634 0.2554791 -0.0735355 -1.9414401 4 Br -1.9776927 -0.0957634 0.0848328 0.0735355 -1.9414401 -0.2554791 0.0725315 -0.1813198 -1.6147519 5 Br -1.9414401 0.2554791 -0.0735355 0.1813198 -1.6147519 0.0725315 0.0957634 0.0848328 -1.9776927 6 Br -1.9414401 -0.2554791 0.0735355 -0.1813198 -1.6147519 0.0725315 -0.0957634 0.0848328 -1.9776927 7 Br -1.9776927 -0.0957634 -0.0848328 0.0735355 -1.9414401 0.2554791 -0.0725315 0.1813198 -1.6147519 8 Br -1.9414401 0.2554791 0.0735355 0.1813198 -1.6147519 -0.0725315 -0.0957634 -0.0848328 -1.9776927 9 Br -1.9776927 0.0957634 0.0848328 -0.0735355 -1.9414401 0.2554791 0.0725315 0.1813198 -1.6147519 10 Br -1.9776927 0.0957634 -0.0848328 -0.0735355 -1.9414401 -0.2554791 -0.0725315 -0.1813198 -1.6147519 11 Br -1.9414401 -0.2554791 -0.0735355 -0.1813198 -1.6147519 -0.0725315 0.0957634 -0.0848328 -1.9776927 12 Br -1.6147519 -0.0725315 -0.1813198 -0.0848328 -1.9776927 0.0957634 -0.2554791 -0.0735355 -1.9414401 13 Br -1.6147519 -0.0725315 0.1813198 -0.0848328 -1.9776927 -0.0957634 0.2554791 0.0735355 -1.9414401 14 Br -1.6147519 0.0725315 -0.1813198 0.0848328 -1.9776927 -0.0957634 -0.2554791 0.0735355 -1.9414401 15 Br -1.6147519 0.0725315 0.1813198 0.0848328 -1.9776927 0.0957634 0.2554791 -0.0735355 -1.9414401 16 Br -2.1436301 0.0656078 0.0829252 -0.0829252 -2.1436301 0.0656078 -0.0656078 -0.0829252 -2.1436301 17 Br -1.9776927 -0.0957634 0.0848328 0.0735355 -1.9414401 -0.2554791 0.0725315 -0.1813198 -1.6147519 18 Br -1.9414401 -0.2554791 0.0735355 -0.1813198 -1.6147519 0.0725315 -0.0957634 0.0848328 -1.9776927 19 Br -1.9776927 -0.0957634 -0.0848328 0.0735355 -1.9414401 0.2554791 -0.0725315 0.1813198 -1.6147519 20 Br -1.9414401 0.2554791 0.0735355 0.1813198 -1.6147519 -0.0725315 -0.0957634 -0.0848328 -1.9776927 21 Br -1.9776927 0.0957634 0.0848328 -0.0735355 -1.9414401 0.2554791 0.0725315 0.1813198 -1.6147519 22 Br -1.9776927 0.0957634 -0.0848328 -0.0735355 -1.9414401 -0.2554791 -0.0725315 -0.1813198 -1.6147519 23 Br -1.9414401 -0.2554791 -0.0735355 -0.1813198 -1.6147519 -0.0725315 0.0957634 -0.0848328 -1.9776927 24 Br -1.6147519 -0.0725315 -0.1813198 -0.0848328 -1.9776927 0.0957634 -0.2554791 -0.0735355 -1.9414401 25 Br -2.1436301 0.0656078 0.0829252 -0.0829252 -2.1436301 0.0656078 -0.0656078 -0.0829252 -2.1436301 26 Br -2.1436301 0.0656078 -0.0829252 -0.0829252 -2.1436301 -0.0656078 0.0656078 0.0829252 -2.1436301 27 Br -2.1436301 -0.0656078 -0.0829252 0.0829252 -2.1436301 0.0656078 0.0656078 -0.0829252 -2.1436301 28 Br -2.1436301 -0.0656078 0.0829252 0.0829252 -2.1436301 -0.0656078 -0.0656078 0.0829252 -2.1436301 29 Br -2.3497613 -0.0741314 -0.0081269 -0.0081269 -2.3497613 -0.0741314 -0.0741314 -0.0081269 -2.3497613 30 Br -2.3497613 -0.0741314 0.0081269 -0.0081269 -2.3497613 0.0741314 0.0741314 0.0081269 -2.3497613 31 Br -2.3497613 0.0741314 0.0081269 0.0081269 -2.3497613 -0.0741314 0.0741314 -0.0081269 -2.3497613 32 Br -2.3497613 0.0741314 -0.0081269 0.0081269 -2.3497613 0.0741314 -0.0741314 0.0081269 -2.3497613 33 Br -2.1436301 -0.0656078 0.0829252 0.0829252 -2.1436301 -0.0656078 -0.0656078 0.0829252 -2.1436301 34 Br -2.1436301 -0.0656078 -0.0829252 0.0829252 -2.1436301 0.0656078 0.0656078 -0.0829252 -2.1436301 35 Br -2.1436301 0.0656078 -0.0829252 -0.0829252 -2.1436301 -0.0656078 0.0656078 0.0829252 -2.1436301 36 Br -1.9414401 0.2554791 -0.0735355 0.1813198 -1.6147519 0.0725315 0.0957634 0.0848328 -1.9776927 37 In 2.5043947 0.3607580 -0.2209511 0.3284593 2.4151425 0.1297579 -0.1452116 0.2484265 2.0331516 38 In 2.5043947 -0.3607580 0.2209511 -0.3284593 2.4151425 0.1297579 0.1452116 0.2484265 2.0331516 39 In 2.5043947 -0.3607580 -0.2209511 -0.3284593 2.4151425 -0.1297579 -0.1452116 -0.2484265 2.0331516 40 In 2.4151425 0.1297579 -0.3284593 0.2484265 2.0331516 0.1452116 -0.3607580 0.2209511 2.5043947 41 In 2.0331516 -0.1452116 -0.2484265 -0.2209511 2.5043947 -0.3607580 -0.1297579 -0.3284593 2.4151425 42 In 2.0331516 0.1452116 0.2484265 0.2209511 2.5043947 -0.3607580 0.1297579 -0.3284593 2.4151425 43 In 2.4151425 0.1297579 0.3284593 0.2484265 2.0331516 -0.1452116 0.3607580 -0.2209511 2.5043947 44 In 2.0331516 -0.1452116 0.2484265 -0.2209511 2.5043947 0.3607580 0.1297579 0.3284593 2.4151425 45 In 2.4151425 -0.1297579 -0.3284593 -0.2484265 2.0331516 -0.1452116 -0.3607580 -0.2209511 2.5043947 46 In 2.4151425 -0.1297579 0.3284593 -0.2484265 2.0331516 0.1452116 0.3607580 0.2209511 2.5043947 47 In 2.0331516 0.1452116 -0.2484265 0.2209511 2.5043947 0.3607580 -0.1297579 0.3284593 2.4151425 48 In 2.5043947 0.3607580 0.2209511 0.3284593 2.4151425 -0.1297579 0.1452116 -0.2484265 2.0331516 49 In 2.5043947 0.3607580 -0.2209511 0.3284593 2.4151425 0.1297579 -0.1452116 0.2484265 2.0331516 50 In 2.5043947 -0.3607580 0.2209511 -0.3284593 2.4151425 0.1297579 0.1452116 0.2484265 2.0331516 51 In 2.5043947 -0.3607580 -0.2209511 -0.3284593 2.4151425 -0.1297579 -0.1452116 -0.2484265 2.0331516 52 In 2.4151425 0.1297579 -0.3284593 0.2484265 2.0331516 0.1452116 -0.3607580 0.2209511 2.5043947 53 In 2.0331516 -0.1452116 -0.2484265 -0.2209511 2.5043947 -0.3607580 -0.1297579 -0.3284593 2.4151425 54 In 2.0331516 0.1452116 0.2484265 0.2209511 2.5043947 -0.3607580 0.1297579 -0.3284593 2.4151425 55 In 2.4151425 0.1297579 0.3284593 0.2484265 2.0331516 -0.1452116 0.3607580 -0.2209511 2.5043947 56 In 2.0331516 -0.1452116 0.2484265 -0.2209511 2.5043947 0.3607580 0.1297579 0.3284593 2.4151425 57 In 2.4151425 -0.1297579 -0.3284593 -0.2484265 2.0331516 -0.1452116 -0.3607580 -0.2209511 2.5043947 58 In 2.4151425 -0.1297579 0.3284593 -0.2484265 2.0331516 0.1452116 0.3607580 0.2209511 2.5043947 59 In 2.0331516 0.1452116 -0.2484265 0.2209511 2.5043947 0.3607580 -0.1297579 0.3284593 2.4151425 60 In 2.5043947 0.3607580 0.2209511 0.3284593 2.4151425 -0.1297579 0.1452116 -0.2484265 2.0331516 61 In 3.7994134 -0.1689910 -0.0812830 -0.0812830 3.7994134 -0.1689910 -0.1689910 -0.0812830 3.7994134 62 In 3.7994134 0.1689910 -0.0812830 0.0812830 3.7994134 0.1689910 -0.1689910 0.0812830 3.7994134 63 In 3.7994134 0.1689910 0.0812830 0.0812830 3.7994134 -0.1689910 0.1689910 -0.0812830 3.7994134 64 In 3.7994134 -0.1689910 0.0812830 -0.0812830 3.7994134 0.1689910 0.1689910 0.0812830 3.7994134 ---------------------------------------------------------------------------- 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): 0.002 Solver_block: 100 / 320 - Time: 0.154 Solver_block: 200 / 320 - Time: 0.149 Solver_block: 300 / 320 - Time: 0.142 Solver_block: 320 / 320 - Time: 0.036 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.489 --------------------------------- 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 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 07:45:29]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:45:29]------------------------- Compiled with OpenMP support (max 32 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 12.364147010000002 0.000000000000000 0.000000000000000 b 0.000000000000000 12.364147010000002 0.000000000000000 c 0.000000000000000 0.000000000000000 12.364147010000002 Atomic positions (fractional): 1 Br 0.44547393287391 0.70461522981141 0.95022756758079 79.904 2 Br 0.94547393287391 0.79538477018859 0.04977243241921 79.904 3 Br 0.55452606712609 0.20461522981141 0.54977243241921 79.904 4 Br 0.79538477018859 0.04977243241921 0.94547393287391 79.904 5 Br 0.54977243241921 0.55452606712609 0.20461522981141 79.904 6 Br 0.04977243241921 0.94547393287391 0.79538477018859 79.904 7 Br 0.70461522981141 0.95022756758079 0.44547393287391 79.904 8 Br 0.95022756758079 0.44547393287391 0.70461522981141 79.904 9 Br 0.20461522981141 0.54977243241921 0.55452606712609 79.904 10 Br 0.29538477018859 0.45022756758080 0.05452606712610 79.904 11 Br 0.45022756758080 0.05452606712610 0.29538477018859 79.904 12 Br 0.05452606712610 0.29538477018859 0.45022756758080 79.904 13 Br 0.55452606712609 0.29538477018859 0.04977243241921 79.904 14 Br 0.05452606712610 0.20461522981141 0.95022756758079 79.904 15 Br 0.44547393287391 0.79538477018859 0.45022756758080 79.904 16 Br 0.32850890864220 0.17149109135780 0.82850890864220 79.904 17 Br 0.20461522981141 0.95022756758079 0.05452606712610 79.904 18 Br 0.95022756758079 0.05452606712610 0.20461522981141 79.904 19 Br 0.29538477018859 0.04977243241921 0.55452606712609 79.904 20 Br 0.04977243241921 0.55452606712609 0.29538477018859 79.904 21 Br 0.79538477018859 0.45022756758080 0.44547393287391 79.904 22 Br 0.70461522981141 0.54977243241921 0.94547393287391 79.904 23 Br 0.54977243241921 0.94547393287391 0.70461522981141 79.904 24 Br 0.94547393287391 0.70461522981141 0.54977243241921 79.904 25 Br 0.67149109135780 0.82850890864220 0.17149109135780 79.904 26 Br 0.82850890864220 0.17149109135780 0.67149109135780 79.904 27 Br 0.17149109135780 0.67149109135780 0.82850890864220 79.904 28 Br 0.32850890864220 0.32850890864220 0.32850890864220 79.904 29 Br 0.50000000000000 0.50000000000000 0.50000000000000 79.904 30 Br 0.00000000000000 0.50000000000000 0.00000000000000 79.904 31 Br 0.00000000000000 0.00000000000000 0.50000000000000 79.904 32 Br 0.50000000000000 0.00000000000000 0.00000000000000 79.904 33 Br 0.67149109135780 0.67149109135780 0.67149109135780 79.904 34 Br 0.82850890864220 0.32850890864220 0.17149109135780 79.904 35 Br 0.17149109135780 0.82850890864220 0.32850890864220 79.904 36 Br 0.45022756758080 0.44547393287391 0.79538477018859 79.904 37 In 0.31814882455420 0.92698129195052 0.82391121251694 114.818 38 In 0.81814882455420 0.57301870804948 0.17608878748306 114.818 39 In 0.68185117544580 0.42698129195052 0.67608878748306 114.818 40 In 0.57301870804948 0.17608878748306 0.81814882455420 114.818 41 In 0.67608878748306 0.68185117544580 0.42698129195052 114.818 42 In 0.17608878748306 0.81814882455420 0.57301870804948 114.818 43 In 0.92698129195052 0.82391121251694 0.31814882455420 114.818 44 In 0.82391121251694 0.31814882455420 0.92698129195052 114.818 45 In 0.42698129195052 0.67608878748306 0.68185117544580 114.818 46 In 0.07301870804948 0.32391121251694 0.18185117544581 114.818 47 In 0.32391121251694 0.18185117544581 0.07301870804948 114.818 48 In 0.18185117544581 0.07301870804948 0.32391121251694 114.818 49 In 0.68185117544580 0.07301870804948 0.17608878748306 114.818 50 In 0.18185117544581 0.42698129195052 0.82391121251694 114.818 51 In 0.31814882455420 0.57301870804948 0.32391121251694 114.818 52 In 0.42698129195052 0.82391121251694 0.18185117544581 114.818 53 In 0.32391121251694 0.31814882455420 0.57301870804948 114.818 54 In 0.82391121251694 0.18185117544581 0.42698129195052 114.818 55 In 0.07301870804948 0.17608878748306 0.68185117544580 114.818 56 In 0.17608878748306 0.68185117544580 0.07301870804948 114.818 57 In 0.57301870804948 0.32391121251694 0.31814882455420 114.818 58 In 0.92698129195052 0.67608878748306 0.81814882455420 114.818 59 In 0.67608878748306 0.81814882455420 0.92698129195052 114.818 60 In 0.81814882455420 0.92698129195052 0.67608878748306 114.818 61 In 0.00000000000000 0.00000000000000 0.00000000000000 114.818 62 In 0.00000000000000 0.50000000000000 0.50000000000000 114.818 63 In 0.50000000000000 0.50000000000000 0.00000000000000 114.818 64 In 0.50000000000000 0.00000000000000 0.50000000000000 114.818 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.364147010000002 0.000000000000000 0.000000000000000 b 0.000000000000000 12.364147010000002 0.000000000000000 c 0.000000000000000 0.000000000000000 12.364147010000002 Atomic positions (fractional): 1 Br 0.44547393287391 0.70461522981141 0.95022756758079 79.904 > 1 2 Br 0.94547393287391 0.79538477018859 0.04977243241921 79.904 > 2 3 Br 0.55452606712609 0.20461522981141 0.54977243241921 79.904 > 3 4 Br 0.79538477018859 0.04977243241921 0.94547393287391 79.904 > 4 5 Br 0.54977243241921 0.55452606712609 0.20461522981141 79.904 > 5 6 Br 0.04977243241921 0.94547393287391 0.79538477018859 79.904 > 6 7 Br 0.70461522981141 0.95022756758079 0.44547393287391 79.904 > 7 8 Br 0.95022756758079 0.44547393287391 0.70461522981141 79.904 > 8 9 Br 0.20461522981141 0.54977243241921 0.55452606712609 79.904 > 9 10 Br 0.29538477018859 0.45022756758080 0.05452606712610 79.904 > 10 11 Br 0.45022756758080 0.05452606712610 0.29538477018859 79.904 > 11 12 Br 0.05452606712610 0.29538477018859 0.45022756758080 79.904 > 12 13 Br 0.55452606712609 0.29538477018859 0.04977243241921 79.904 > 13 14 Br 0.05452606712610 0.20461522981141 0.95022756758079 79.904 > 14 15 Br 0.44547393287391 0.79538477018859 0.45022756758080 79.904 > 15 16 Br 0.32850890864220 0.17149109135780 0.82850890864220 79.904 > 16 17 Br 0.20461522981141 0.95022756758079 0.05452606712610 79.904 > 17 18 Br 0.95022756758079 0.05452606712610 0.20461522981141 79.904 > 18 19 Br 0.29538477018859 0.04977243241921 0.55452606712609 79.904 > 19 20 Br 0.04977243241921 0.55452606712609 0.29538477018859 79.904 > 20 21 Br 0.79538477018859 0.45022756758080 0.44547393287391 79.904 > 21 22 Br 0.70461522981141 0.54977243241921 0.94547393287391 79.904 > 22 23 Br 0.54977243241921 0.94547393287391 0.70461522981141 79.904 > 23 24 Br 0.94547393287391 0.70461522981141 0.54977243241921 79.904 > 24 25 Br 0.67149109135780 0.82850890864220 0.17149109135780 79.904 > 25 26 Br 0.82850890864220 0.17149109135780 0.67149109135780 79.904 > 26 27 Br 0.17149109135780 0.67149109135780 0.82850890864220 79.904 > 27 28 Br 0.32850890864220 0.32850890864220 0.32850890864220 79.904 > 28 29 Br 0.50000000000000 0.50000000000000 0.50000000000000 79.904 > 29 30 Br 0.00000000000000 0.50000000000000 0.00000000000000 79.904 > 30 31 Br 0.00000000000000 0.00000000000000 0.50000000000000 79.904 > 31 32 Br 0.50000000000000 0.00000000000000 0.00000000000000 79.904 > 32 33 Br 0.67149109135780 0.67149109135780 0.67149109135780 79.904 > 33 34 Br 0.82850890864220 0.32850890864220 0.17149109135780 79.904 > 34 35 Br 0.17149109135780 0.82850890864220 0.32850890864220 79.904 > 35 36 Br 0.45022756758080 0.44547393287391 0.79538477018859 79.904 > 36 37 In 0.31814882455420 0.92698129195052 0.82391121251694 114.818 > 37 38 In 0.81814882455420 0.57301870804948 0.17608878748306 114.818 > 38 39 In 0.68185117544580 0.42698129195052 0.67608878748306 114.818 > 39 40 In 0.57301870804948 0.17608878748306 0.81814882455420 114.818 > 40 41 In 0.67608878748306 0.68185117544580 0.42698129195052 114.818 > 41 42 In 0.17608878748306 0.81814882455420 0.57301870804948 114.818 > 42 43 In 0.92698129195052 0.82391121251694 0.31814882455420 114.818 > 43 44 In 0.82391121251694 0.31814882455420 0.92698129195052 114.818 > 44 45 In 0.42698129195052 0.67608878748306 0.68185117544580 114.818 > 45 46 In 0.07301870804948 0.32391121251694 0.18185117544581 114.818 > 46 47 In 0.32391121251694 0.18185117544581 0.07301870804948 114.818 > 47 48 In 0.18185117544581 0.07301870804948 0.32391121251694 114.818 > 48 49 In 0.68185117544580 0.07301870804948 0.17608878748306 114.818 > 49 50 In 0.18185117544581 0.42698129195052 0.82391121251694 114.818 > 50 51 In 0.31814882455420 0.57301870804948 0.32391121251694 114.818 > 51 52 In 0.42698129195052 0.82391121251694 0.18185117544581 114.818 > 52 53 In 0.32391121251694 0.31814882455420 0.57301870804948 114.818 > 53 54 In 0.82391121251694 0.18185117544581 0.42698129195052 114.818 > 54 55 In 0.07301870804948 0.17608878748306 0.68185117544580 114.818 > 55 56 In 0.17608878748306 0.68185117544580 0.07301870804948 114.818 > 56 57 In 0.57301870804948 0.32391121251694 0.31814882455420 114.818 > 57 58 In 0.92698129195052 0.67608878748306 0.81814882455420 114.818 > 58 59 In 0.67608878748306 0.81814882455420 0.92698129195052 114.818 > 59 60 In 0.81814882455420 0.92698129195052 0.67608878748306 114.818 > 60 61 In 0.00000000000000 0.00000000000000 0.00000000000000 114.818 > 61 62 In 0.00000000000000 0.50000000000000 0.50000000000000 114.818 > 62 63 In 0.50000000000000 0.50000000000000 0.00000000000000 114.818 > 63 64 In 0.50000000000000 0.00000000000000 0.50000000000000 114.818 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.3944514 0.0000000 0.0000000 0.0000000 7.3944514 0.0000000 0.0000000 0.0000000 7.3944514 -------------------------- Born effective charges -------------------------- 1 Br -1.6147519 -0.0725315 0.1813198 -0.0848328 -1.9776927 -0.0957634 0.2554791 0.0735355 -1.9414401 2 Br -1.6147519 0.0725315 -0.1813198 0.0848328 -1.9776927 -0.0957634 -0.2554791 0.0735355 -1.9414401 3 Br -1.6147519 0.0725315 0.1813198 0.0848328 -1.9776927 0.0957634 0.2554791 -0.0735355 -1.9414401 4 Br -1.9776927 -0.0957634 0.0848328 0.0735355 -1.9414401 -0.2554791 0.0725315 -0.1813198 -1.6147519 5 Br -1.9414401 0.2554791 -0.0735355 0.1813198 -1.6147519 0.0725315 0.0957634 0.0848328 -1.9776927 6 Br -1.9414401 -0.2554791 0.0735355 -0.1813198 -1.6147519 0.0725315 -0.0957634 0.0848328 -1.9776927 7 Br -1.9776927 -0.0957634 -0.0848328 0.0735355 -1.9414401 0.2554791 -0.0725315 0.1813198 -1.6147519 8 Br -1.9414401 0.2554791 0.0735355 0.1813198 -1.6147519 -0.0725315 -0.0957634 -0.0848328 -1.9776927 9 Br -1.9776927 0.0957634 0.0848328 -0.0735355 -1.9414401 0.2554791 0.0725315 0.1813198 -1.6147519 10 Br -1.9776927 0.0957634 -0.0848328 -0.0735355 -1.9414401 -0.2554791 -0.0725315 -0.1813198 -1.6147519 11 Br -1.9414401 -0.2554791 -0.0735355 -0.1813198 -1.6147519 -0.0725315 0.0957634 -0.0848328 -1.9776927 12 Br -1.6147519 -0.0725315 -0.1813198 -0.0848328 -1.9776927 0.0957634 -0.2554791 -0.0735355 -1.9414401 13 Br -1.6147519 -0.0725315 0.1813198 -0.0848328 -1.9776927 -0.0957634 0.2554791 0.0735355 -1.9414401 14 Br -1.6147519 0.0725315 -0.1813198 0.0848328 -1.9776927 -0.0957634 -0.2554791 0.0735355 -1.9414401 15 Br -1.6147519 0.0725315 0.1813198 0.0848328 -1.9776927 0.0957634 0.2554791 -0.0735355 -1.9414401 16 Br -2.1436301 0.0656078 0.0829252 -0.0829252 -2.1436301 0.0656078 -0.0656078 -0.0829252 -2.1436301 17 Br -1.9776927 -0.0957634 0.0848328 0.0735355 -1.9414401 -0.2554791 0.0725315 -0.1813198 -1.6147519 18 Br -1.9414401 -0.2554791 0.0735355 -0.1813198 -1.6147519 0.0725315 -0.0957634 0.0848328 -1.9776927 19 Br -1.9776927 -0.0957634 -0.0848328 0.0735355 -1.9414401 0.2554791 -0.0725315 0.1813198 -1.6147519 20 Br -1.9414401 0.2554791 0.0735355 0.1813198 -1.6147519 -0.0725315 -0.0957634 -0.0848328 -1.9776927 21 Br -1.9776927 0.0957634 0.0848328 -0.0735355 -1.9414401 0.2554791 0.0725315 0.1813198 -1.6147519 22 Br -1.9776927 0.0957634 -0.0848328 -0.0735355 -1.9414401 -0.2554791 -0.0725315 -0.1813198 -1.6147519 23 Br -1.9414401 -0.2554791 -0.0735355 -0.1813198 -1.6147519 -0.0725315 0.0957634 -0.0848328 -1.9776927 24 Br -1.6147519 -0.0725315 -0.1813198 -0.0848328 -1.9776927 0.0957634 -0.2554791 -0.0735355 -1.9414401 25 Br -2.1436301 0.0656078 0.0829252 -0.0829252 -2.1436301 0.0656078 -0.0656078 -0.0829252 -2.1436301 26 Br -2.1436301 0.0656078 -0.0829252 -0.0829252 -2.1436301 -0.0656078 0.0656078 0.0829252 -2.1436301 27 Br -2.1436301 -0.0656078 -0.0829252 0.0829252 -2.1436301 0.0656078 0.0656078 -0.0829252 -2.1436301 28 Br -2.1436301 -0.0656078 0.0829252 0.0829252 -2.1436301 -0.0656078 -0.0656078 0.0829252 -2.1436301 29 Br -2.3497613 -0.0741314 -0.0081269 -0.0081269 -2.3497613 -0.0741314 -0.0741314 -0.0081269 -2.3497613 30 Br -2.3497613 -0.0741314 0.0081269 -0.0081269 -2.3497613 0.0741314 0.0741314 0.0081269 -2.3497613 31 Br -2.3497613 0.0741314 0.0081269 0.0081269 -2.3497613 -0.0741314 0.0741314 -0.0081269 -2.3497613 32 Br -2.3497613 0.0741314 -0.0081269 0.0081269 -2.3497613 0.0741314 -0.0741314 0.0081269 -2.3497613 33 Br -2.1436301 -0.0656078 0.0829252 0.0829252 -2.1436301 -0.0656078 -0.0656078 0.0829252 -2.1436301 34 Br -2.1436301 -0.0656078 -0.0829252 0.0829252 -2.1436301 0.0656078 0.0656078 -0.0829252 -2.1436301 35 Br -2.1436301 0.0656078 -0.0829252 -0.0829252 -2.1436301 -0.0656078 0.0656078 0.0829252 -2.1436301 36 Br -1.9414401 0.2554791 -0.0735355 0.1813198 -1.6147519 0.0725315 0.0957634 0.0848328 -1.9776927 37 In 2.5043947 0.3607580 -0.2209511 0.3284593 2.4151425 0.1297579 -0.1452116 0.2484265 2.0331516 38 In 2.5043947 -0.3607580 0.2209511 -0.3284593 2.4151425 0.1297579 0.1452116 0.2484265 2.0331516 39 In 2.5043947 -0.3607580 -0.2209511 -0.3284593 2.4151425 -0.1297579 -0.1452116 -0.2484265 2.0331516 40 In 2.4151425 0.1297579 -0.3284593 0.2484265 2.0331516 0.1452116 -0.3607580 0.2209511 2.5043947 41 In 2.0331516 -0.1452116 -0.2484265 -0.2209511 2.5043947 -0.3607580 -0.1297579 -0.3284593 2.4151425 42 In 2.0331516 0.1452116 0.2484265 0.2209511 2.5043947 -0.3607580 0.1297579 -0.3284593 2.4151425 43 In 2.4151425 0.1297579 0.3284593 0.2484265 2.0331516 -0.1452116 0.3607580 -0.2209511 2.5043947 44 In 2.0331516 -0.1452116 0.2484265 -0.2209511 2.5043947 0.3607580 0.1297579 0.3284593 2.4151425 45 In 2.4151425 -0.1297579 -0.3284593 -0.2484265 2.0331516 -0.1452116 -0.3607580 -0.2209511 2.5043947 46 In 2.4151425 -0.1297579 0.3284593 -0.2484265 2.0331516 0.1452116 0.3607580 0.2209511 2.5043947 47 In 2.0331516 0.1452116 -0.2484265 0.2209511 2.5043947 0.3607580 -0.1297579 0.3284593 2.4151425 48 In 2.5043947 0.3607580 0.2209511 0.3284593 2.4151425 -0.1297579 0.1452116 -0.2484265 2.0331516 49 In 2.5043947 0.3607580 -0.2209511 0.3284593 2.4151425 0.1297579 -0.1452116 0.2484265 2.0331516 50 In 2.5043947 -0.3607580 0.2209511 -0.3284593 2.4151425 0.1297579 0.1452116 0.2484265 2.0331516 51 In 2.5043947 -0.3607580 -0.2209511 -0.3284593 2.4151425 -0.1297579 -0.1452116 -0.2484265 2.0331516 52 In 2.4151425 0.1297579 -0.3284593 0.2484265 2.0331516 0.1452116 -0.3607580 0.2209511 2.5043947 53 In 2.0331516 -0.1452116 -0.2484265 -0.2209511 2.5043947 -0.3607580 -0.1297579 -0.3284593 2.4151425 54 In 2.0331516 0.1452116 0.2484265 0.2209511 2.5043947 -0.3607580 0.1297579 -0.3284593 2.4151425 55 In 2.4151425 0.1297579 0.3284593 0.2484265 2.0331516 -0.1452116 0.3607580 -0.2209511 2.5043947 56 In 2.0331516 -0.1452116 0.2484265 -0.2209511 2.5043947 0.3607580 0.1297579 0.3284593 2.4151425 57 In 2.4151425 -0.1297579 -0.3284593 -0.2484265 2.0331516 -0.1452116 -0.3607580 -0.2209511 2.5043947 58 In 2.4151425 -0.1297579 0.3284593 -0.2484265 2.0331516 0.1452116 0.3607580 0.2209511 2.5043947 59 In 2.0331516 0.1452116 -0.2484265 0.2209511 2.5043947 0.3607580 -0.1297579 0.3284593 2.4151425 60 In 2.5043947 0.3607580 0.2209511 0.3284593 2.4151425 -0.1297579 0.1452116 -0.2484265 2.0331516 61 In 3.7994134 -0.1689910 -0.0812830 -0.0812830 3.7994134 -0.1689910 -0.1689910 -0.0812830 3.7994134 62 In 3.7994134 0.1689910 -0.0812830 0.0812830 3.7994134 0.1689910 -0.1689910 0.0812830 3.7994134 63 In 3.7994134 0.1689910 0.0812830 0.0812830 3.7994134 -0.1689910 0.1689910 -0.0812830 3.7994134 64 In 3.7994134 -0.1689910 0.0812830 -0.0812830 3.7994134 0.1689910 0.1689910 0.0812830 3.7994134 ---------------------------------------------------------------------------- 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 (zz) 0.00000000 (zz) 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 07:45:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:45:42]------------------------- Compiled with OpenMP support (max 32 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 12.364147010000002 0.000000000000000 0.000000000000000 b 0.000000000000000 12.364147010000002 0.000000000000000 c 0.000000000000000 0.000000000000000 12.364147010000002 Atomic positions (fractional): 1 Br 0.44547393287391 0.70461522981141 0.95022756758079 79.904 2 Br 0.94547393287391 0.79538477018859 0.04977243241921 79.904 3 Br 0.55452606712609 0.20461522981141 0.54977243241921 79.904 4 Br 0.79538477018859 0.04977243241921 0.94547393287391 79.904 5 Br 0.54977243241921 0.55452606712609 0.20461522981141 79.904 6 Br 0.04977243241921 0.94547393287391 0.79538477018859 79.904 7 Br 0.70461522981141 0.95022756758079 0.44547393287391 79.904 8 Br 0.95022756758079 0.44547393287391 0.70461522981141 79.904 9 Br 0.20461522981141 0.54977243241921 0.55452606712609 79.904 10 Br 0.29538477018859 0.45022756758080 0.05452606712610 79.904 11 Br 0.45022756758080 0.05452606712610 0.29538477018859 79.904 12 Br 0.05452606712610 0.29538477018859 0.45022756758080 79.904 13 Br 0.55452606712609 0.29538477018859 0.04977243241921 79.904 14 Br 0.05452606712610 0.20461522981141 0.95022756758079 79.904 15 Br 0.44547393287391 0.79538477018859 0.45022756758080 79.904 16 Br 0.32850890864220 0.17149109135780 0.82850890864220 79.904 17 Br 0.20461522981141 0.95022756758079 0.05452606712610 79.904 18 Br 0.95022756758079 0.05452606712610 0.20461522981141 79.904 19 Br 0.29538477018859 0.04977243241921 0.55452606712609 79.904 20 Br 0.04977243241921 0.55452606712609 0.29538477018859 79.904 21 Br 0.79538477018859 0.45022756758080 0.44547393287391 79.904 22 Br 0.70461522981141 0.54977243241921 0.94547393287391 79.904 23 Br 0.54977243241921 0.94547393287391 0.70461522981141 79.904 24 Br 0.94547393287391 0.70461522981141 0.54977243241921 79.904 25 Br 0.67149109135780 0.82850890864220 0.17149109135780 79.904 26 Br 0.82850890864220 0.17149109135780 0.67149109135780 79.904 27 Br 0.17149109135780 0.67149109135780 0.82850890864220 79.904 28 Br 0.32850890864220 0.32850890864220 0.32850890864220 79.904 29 Br 0.50000000000000 0.50000000000000 0.50000000000000 79.904 30 Br 0.00000000000000 0.50000000000000 0.00000000000000 79.904 31 Br 0.00000000000000 0.00000000000000 0.50000000000000 79.904 32 Br 0.50000000000000 0.00000000000000 0.00000000000000 79.904 33 Br 0.67149109135780 0.67149109135780 0.67149109135780 79.904 34 Br 0.82850890864220 0.32850890864220 0.17149109135780 79.904 35 Br 0.17149109135780 0.82850890864220 0.32850890864220 79.904 36 Br 0.45022756758080 0.44547393287391 0.79538477018859 79.904 37 In 0.31814882455420 0.92698129195052 0.82391121251694 114.818 38 In 0.81814882455420 0.57301870804948 0.17608878748306 114.818 39 In 0.68185117544580 0.42698129195052 0.67608878748306 114.818 40 In 0.57301870804948 0.17608878748306 0.81814882455420 114.818 41 In 0.67608878748306 0.68185117544580 0.42698129195052 114.818 42 In 0.17608878748306 0.81814882455420 0.57301870804948 114.818 43 In 0.92698129195052 0.82391121251694 0.31814882455420 114.818 44 In 0.82391121251694 0.31814882455420 0.92698129195052 114.818 45 In 0.42698129195052 0.67608878748306 0.68185117544580 114.818 46 In 0.07301870804948 0.32391121251694 0.18185117544581 114.818 47 In 0.32391121251694 0.18185117544581 0.07301870804948 114.818 48 In 0.18185117544581 0.07301870804948 0.32391121251694 114.818 49 In 0.68185117544580 0.07301870804948 0.17608878748306 114.818 50 In 0.18185117544581 0.42698129195052 0.82391121251694 114.818 51 In 0.31814882455420 0.57301870804948 0.32391121251694 114.818 52 In 0.42698129195052 0.82391121251694 0.18185117544581 114.818 53 In 0.32391121251694 0.31814882455420 0.57301870804948 114.818 54 In 0.82391121251694 0.18185117544581 0.42698129195052 114.818 55 In 0.07301870804948 0.17608878748306 0.68185117544580 114.818 56 In 0.17608878748306 0.68185117544580 0.07301870804948 114.818 57 In 0.57301870804948 0.32391121251694 0.31814882455420 114.818 58 In 0.92698129195052 0.67608878748306 0.81814882455420 114.818 59 In 0.67608878748306 0.81814882455420 0.92698129195052 114.818 60 In 0.81814882455420 0.92698129195052 0.67608878748306 114.818 61 In 0.00000000000000 0.00000000000000 0.00000000000000 114.818 62 In 0.00000000000000 0.50000000000000 0.50000000000000 114.818 63 In 0.50000000000000 0.50000000000000 0.00000000000000 114.818 64 In 0.50000000000000 0.00000000000000 0.50000000000000 114.818 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.364147010000002 0.000000000000000 0.000000000000000 b 0.000000000000000 12.364147010000002 0.000000000000000 c 0.000000000000000 0.000000000000000 12.364147010000002 Atomic positions (fractional): 1 Br 0.44547393287391 0.70461522981141 0.95022756758079 79.904 > 1 2 Br 0.94547393287391 0.79538477018859 0.04977243241921 79.904 > 2 3 Br 0.55452606712609 0.20461522981141 0.54977243241921 79.904 > 3 4 Br 0.79538477018859 0.04977243241921 0.94547393287391 79.904 > 4 5 Br 0.54977243241921 0.55452606712609 0.20461522981141 79.904 > 5 6 Br 0.04977243241921 0.94547393287391 0.79538477018859 79.904 > 6 7 Br 0.70461522981141 0.95022756758079 0.44547393287391 79.904 > 7 8 Br 0.95022756758079 0.44547393287391 0.70461522981141 79.904 > 8 9 Br 0.20461522981141 0.54977243241921 0.55452606712609 79.904 > 9 10 Br 0.29538477018859 0.45022756758080 0.05452606712610 79.904 > 10 11 Br 0.45022756758080 0.05452606712610 0.29538477018859 79.904 > 11 12 Br 0.05452606712610 0.29538477018859 0.45022756758080 79.904 > 12 13 Br 0.55452606712609 0.29538477018859 0.04977243241921 79.904 > 13 14 Br 0.05452606712610 0.20461522981141 0.95022756758079 79.904 > 14 15 Br 0.44547393287391 0.79538477018859 0.45022756758080 79.904 > 15 16 Br 0.32850890864220 0.17149109135780 0.82850890864220 79.904 > 16 17 Br 0.20461522981141 0.95022756758079 0.05452606712610 79.904 > 17 18 Br 0.95022756758079 0.05452606712610 0.20461522981141 79.904 > 18 19 Br 0.29538477018859 0.04977243241921 0.55452606712609 79.904 > 19 20 Br 0.04977243241921 0.55452606712609 0.29538477018859 79.904 > 20 21 Br 0.79538477018859 0.45022756758080 0.44547393287391 79.904 > 21 22 Br 0.70461522981141 0.54977243241921 0.94547393287391 79.904 > 22 23 Br 0.54977243241921 0.94547393287391 0.70461522981141 79.904 > 23 24 Br 0.94547393287391 0.70461522981141 0.54977243241921 79.904 > 24 25 Br 0.67149109135780 0.82850890864220 0.17149109135780 79.904 > 25 26 Br 0.82850890864220 0.17149109135780 0.67149109135780 79.904 > 26 27 Br 0.17149109135780 0.67149109135780 0.82850890864220 79.904 > 27 28 Br 0.32850890864220 0.32850890864220 0.32850890864220 79.904 > 28 29 Br 0.50000000000000 0.50000000000000 0.50000000000000 79.904 > 29 30 Br 0.00000000000000 0.50000000000000 0.00000000000000 79.904 > 30 31 Br 0.00000000000000 0.00000000000000 0.50000000000000 79.904 > 31 32 Br 0.50000000000000 0.00000000000000 0.00000000000000 79.904 > 32 33 Br 0.67149109135780 0.67149109135780 0.67149109135780 79.904 > 33 34 Br 0.82850890864220 0.32850890864220 0.17149109135780 79.904 > 34 35 Br 0.17149109135780 0.82850890864220 0.32850890864220 79.904 > 35 36 Br 0.45022756758080 0.44547393287391 0.79538477018859 79.904 > 36 37 In 0.31814882455420 0.92698129195052 0.82391121251694 114.818 > 37 38 In 0.81814882455420 0.57301870804948 0.17608878748306 114.818 > 38 39 In 0.68185117544580 0.42698129195052 0.67608878748306 114.818 > 39 40 In 0.57301870804948 0.17608878748306 0.81814882455420 114.818 > 40 41 In 0.67608878748306 0.68185117544580 0.42698129195052 114.818 > 41 42 In 0.17608878748306 0.81814882455420 0.57301870804948 114.818 > 42 43 In 0.92698129195052 0.82391121251694 0.31814882455420 114.818 > 43 44 In 0.82391121251694 0.31814882455420 0.92698129195052 114.818 > 44 45 In 0.42698129195052 0.67608878748306 0.68185117544580 114.818 > 45 46 In 0.07301870804948 0.32391121251694 0.18185117544581 114.818 > 46 47 In 0.32391121251694 0.18185117544581 0.07301870804948 114.818 > 47 48 In 0.18185117544581 0.07301870804948 0.32391121251694 114.818 > 48 49 In 0.68185117544580 0.07301870804948 0.17608878748306 114.818 > 49 50 In 0.18185117544581 0.42698129195052 0.82391121251694 114.818 > 50 51 In 0.31814882455420 0.57301870804948 0.32391121251694 114.818 > 51 52 In 0.42698129195052 0.82391121251694 0.18185117544581 114.818 > 52 53 In 0.32391121251694 0.31814882455420 0.57301870804948 114.818 > 53 54 In 0.82391121251694 0.18185117544581 0.42698129195052 114.818 > 54 55 In 0.07301870804948 0.17608878748306 0.68185117544580 114.818 > 55 56 In 0.17608878748306 0.68185117544580 0.07301870804948 114.818 > 56 57 In 0.57301870804948 0.32391121251694 0.31814882455420 114.818 > 57 58 In 0.92698129195052 0.67608878748306 0.81814882455420 114.818 > 58 59 In 0.67608878748306 0.81814882455420 0.92698129195052 114.818 > 59 60 In 0.81814882455420 0.92698129195052 0.67608878748306 114.818 > 60 61 In 0.00000000000000 0.00000000000000 0.00000000000000 114.818 > 61 62 In 0.00000000000000 0.50000000000000 0.50000000000000 114.818 > 62 63 In 0.50000000000000 0.50000000000000 0.00000000000000 114.818 > 63 64 In 0.50000000000000 0.00000000000000 0.50000000000000 114.818 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 7.3944514 0.0000000 0.0000000 0.0000000 7.3944514 0.0000000 0.0000000 0.0000000 7.3944514 -------------------------- Born effective charges -------------------------- 1 Br -1.6147519 -0.0725315 0.1813198 -0.0848328 -1.9776927 -0.0957634 0.2554791 0.0735355 -1.9414401 2 Br -1.6147519 0.0725315 -0.1813198 0.0848328 -1.9776927 -0.0957634 -0.2554791 0.0735355 -1.9414401 3 Br -1.6147519 0.0725315 0.1813198 0.0848328 -1.9776927 0.0957634 0.2554791 -0.0735355 -1.9414401 4 Br -1.9776927 -0.0957634 0.0848328 0.0735355 -1.9414401 -0.2554791 0.0725315 -0.1813198 -1.6147519 5 Br -1.9414401 0.2554791 -0.0735355 0.1813198 -1.6147519 0.0725315 0.0957634 0.0848328 -1.9776927 6 Br -1.9414401 -0.2554791 0.0735355 -0.1813198 -1.6147519 0.0725315 -0.0957634 0.0848328 -1.9776927 7 Br -1.9776927 -0.0957634 -0.0848328 0.0735355 -1.9414401 0.2554791 -0.0725315 0.1813198 -1.6147519 8 Br -1.9414401 0.2554791 0.0735355 0.1813198 -1.6147519 -0.0725315 -0.0957634 -0.0848328 -1.9776927 9 Br -1.9776927 0.0957634 0.0848328 -0.0735355 -1.9414401 0.2554791 0.0725315 0.1813198 -1.6147519 10 Br -1.9776927 0.0957634 -0.0848328 -0.0735355 -1.9414401 -0.2554791 -0.0725315 -0.1813198 -1.6147519 11 Br -1.9414401 -0.2554791 -0.0735355 -0.1813198 -1.6147519 -0.0725315 0.0957634 -0.0848328 -1.9776927 12 Br -1.6147519 -0.0725315 -0.1813198 -0.0848328 -1.9776927 0.0957634 -0.2554791 -0.0735355 -1.9414401 13 Br -1.6147519 -0.0725315 0.1813198 -0.0848328 -1.9776927 -0.0957634 0.2554791 0.0735355 -1.9414401 14 Br -1.6147519 0.0725315 -0.1813198 0.0848328 -1.9776927 -0.0957634 -0.2554791 0.0735355 -1.9414401 15 Br -1.6147519 0.0725315 0.1813198 0.0848328 -1.9776927 0.0957634 0.2554791 -0.0735355 -1.9414401 16 Br -2.1436301 0.0656078 0.0829252 -0.0829252 -2.1436301 0.0656078 -0.0656078 -0.0829252 -2.1436301 17 Br -1.9776927 -0.0957634 0.0848328 0.0735355 -1.9414401 -0.2554791 0.0725315 -0.1813198 -1.6147519 18 Br -1.9414401 -0.2554791 0.0735355 -0.1813198 -1.6147519 0.0725315 -0.0957634 0.0848328 -1.9776927 19 Br -1.9776927 -0.0957634 -0.0848328 0.0735355 -1.9414401 0.2554791 -0.0725315 0.1813198 -1.6147519 20 Br -1.9414401 0.2554791 0.0735355 0.1813198 -1.6147519 -0.0725315 -0.0957634 -0.0848328 -1.9776927 21 Br -1.9776927 0.0957634 0.0848328 -0.0735355 -1.9414401 0.2554791 0.0725315 0.1813198 -1.6147519 22 Br -1.9776927 0.0957634 -0.0848328 -0.0735355 -1.9414401 -0.2554791 -0.0725315 -0.1813198 -1.6147519 23 Br -1.9414401 -0.2554791 -0.0735355 -0.1813198 -1.6147519 -0.0725315 0.0957634 -0.0848328 -1.9776927 24 Br -1.6147519 -0.0725315 -0.1813198 -0.0848328 -1.9776927 0.0957634 -0.2554791 -0.0735355 -1.9414401 25 Br -2.1436301 0.0656078 0.0829252 -0.0829252 -2.1436301 0.0656078 -0.0656078 -0.0829252 -2.1436301 26 Br -2.1436301 0.0656078 -0.0829252 -0.0829252 -2.1436301 -0.0656078 0.0656078 0.0829252 -2.1436301 27 Br -2.1436301 -0.0656078 -0.0829252 0.0829252 -2.1436301 0.0656078 0.0656078 -0.0829252 -2.1436301 28 Br -2.1436301 -0.0656078 0.0829252 0.0829252 -2.1436301 -0.0656078 -0.0656078 0.0829252 -2.1436301 29 Br -2.3497613 -0.0741314 -0.0081269 -0.0081269 -2.3497613 -0.0741314 -0.0741314 -0.0081269 -2.3497613 30 Br -2.3497613 -0.0741314 0.0081269 -0.0081269 -2.3497613 0.0741314 0.0741314 0.0081269 -2.3497613 31 Br -2.3497613 0.0741314 0.0081269 0.0081269 -2.3497613 -0.0741314 0.0741314 -0.0081269 -2.3497613 32 Br -2.3497613 0.0741314 -0.0081269 0.0081269 -2.3497613 0.0741314 -0.0741314 0.0081269 -2.3497613 33 Br -2.1436301 -0.0656078 0.0829252 0.0829252 -2.1436301 -0.0656078 -0.0656078 0.0829252 -2.1436301 34 Br -2.1436301 -0.0656078 -0.0829252 0.0829252 -2.1436301 0.0656078 0.0656078 -0.0829252 -2.1436301 35 Br -2.1436301 0.0656078 -0.0829252 -0.0829252 -2.1436301 -0.0656078 0.0656078 0.0829252 -2.1436301 36 Br -1.9414401 0.2554791 -0.0735355 0.1813198 -1.6147519 0.0725315 0.0957634 0.0848328 -1.9776927 37 In 2.5043947 0.3607580 -0.2209511 0.3284593 2.4151425 0.1297579 -0.1452116 0.2484265 2.0331516 38 In 2.5043947 -0.3607580 0.2209511 -0.3284593 2.4151425 0.1297579 0.1452116 0.2484265 2.0331516 39 In 2.5043947 -0.3607580 -0.2209511 -0.3284593 2.4151425 -0.1297579 -0.1452116 -0.2484265 2.0331516 40 In 2.4151425 0.1297579 -0.3284593 0.2484265 2.0331516 0.1452116 -0.3607580 0.2209511 2.5043947 41 In 2.0331516 -0.1452116 -0.2484265 -0.2209511 2.5043947 -0.3607580 -0.1297579 -0.3284593 2.4151425 42 In 2.0331516 0.1452116 0.2484265 0.2209511 2.5043947 -0.3607580 0.1297579 -0.3284593 2.4151425 43 In 2.4151425 0.1297579 0.3284593 0.2484265 2.0331516 -0.1452116 0.3607580 -0.2209511 2.5043947 44 In 2.0331516 -0.1452116 0.2484265 -0.2209511 2.5043947 0.3607580 0.1297579 0.3284593 2.4151425 45 In 2.4151425 -0.1297579 -0.3284593 -0.2484265 2.0331516 -0.1452116 -0.3607580 -0.2209511 2.5043947 46 In 2.4151425 -0.1297579 0.3284593 -0.2484265 2.0331516 0.1452116 0.3607580 0.2209511 2.5043947 47 In 2.0331516 0.1452116 -0.2484265 0.2209511 2.5043947 0.3607580 -0.1297579 0.3284593 2.4151425 48 In 2.5043947 0.3607580 0.2209511 0.3284593 2.4151425 -0.1297579 0.1452116 -0.2484265 2.0331516 49 In 2.5043947 0.3607580 -0.2209511 0.3284593 2.4151425 0.1297579 -0.1452116 0.2484265 2.0331516 50 In 2.5043947 -0.3607580 0.2209511 -0.3284593 2.4151425 0.1297579 0.1452116 0.2484265 2.0331516 51 In 2.5043947 -0.3607580 -0.2209511 -0.3284593 2.4151425 -0.1297579 -0.1452116 -0.2484265 2.0331516 52 In 2.4151425 0.1297579 -0.3284593 0.2484265 2.0331516 0.1452116 -0.3607580 0.2209511 2.5043947 53 In 2.0331516 -0.1452116 -0.2484265 -0.2209511 2.5043947 -0.3607580 -0.1297579 -0.3284593 2.4151425 54 In 2.0331516 0.1452116 0.2484265 0.2209511 2.5043947 -0.3607580 0.1297579 -0.3284593 2.4151425 55 In 2.4151425 0.1297579 0.3284593 0.2484265 2.0331516 -0.1452116 0.3607580 -0.2209511 2.5043947 56 In 2.0331516 -0.1452116 0.2484265 -0.2209511 2.5043947 0.3607580 0.1297579 0.3284593 2.4151425 57 In 2.4151425 -0.1297579 -0.3284593 -0.2484265 2.0331516 -0.1452116 -0.3607580 -0.2209511 2.5043947 58 In 2.4151425 -0.1297579 0.3284593 -0.2484265 2.0331516 0.1452116 0.3607580 0.2209511 2.5043947 59 In 2.0331516 0.1452116 -0.2484265 0.2209511 2.5043947 0.3607580 -0.1297579 0.3284593 2.4151425 60 In 2.5043947 0.3607580 0.2209511 0.3284593 2.4151425 -0.1297579 0.1452116 -0.2484265 2.0331516 61 In 3.7994134 -0.1689910 -0.0812830 -0.0812830 3.7994134 -0.1689910 -0.1689910 -0.0812830 3.7994134 62 In 3.7994134 0.1689910 -0.0812830 0.0812830 3.7994134 0.1689910 -0.1689910 0.0812830 3.7994134 63 In 3.7994134 0.1689910 0.0812830 0.0812830 3.7994134 -0.1689910 0.1689910 -0.0812830 3.7994134 64 In 3.7994134 -0.1689910 0.0812830 -0.0812830 3.7994134 0.1689910 0.1689910 0.0812830 3.7994134 ---------------------------------------------------------------------------- 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 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 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: 0.34, Number of G-points: 305, Lambda: 0.10 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: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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 0.634 ( 0.000 0.000 0.000) 0.000 0.634 ( 0.000 0.000 0.000) 0.000 0.660 ( 0.000 0.000 0.000) 0.000 0.660 ( 0.000 0.000 0.000) 0.000 0.660 ( 0.000 0.000 0.000) 0.000 0.784 ( 0.000 0.000 0.000) 0.000 0.784 ( 0.000 0.000 0.000) 0.000 0.829 ( 0.000 0.000 0.000) 0.000 0.829 ( 0.000 0.000 0.000) 0.000 0.829 ( 0.000 0.000 0.000) 0.000 0.869 ( 0.000 0.000 0.000) 0.000 0.873 ( 0.000 0.000 0.000) 0.000 0.873 ( 0.000 0.000 0.000) 0.000 0.873 ( 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 0.946 ( 0.000 0.000 0.000) 0.000 0.946 ( 0.000 0.000 0.000) 0.000 0.946 ( 0.000 0.000 0.000) 0.000 0.976 ( 0.000 0.000 0.000) 0.000 0.976 ( 0.000 0.000 0.000) 0.000 0.988 ( 0.000 0.000 0.000) 0.000 0.988 ( 0.000 0.000 0.000) 0.000 0.988 ( 0.000 0.000 0.000) 0.000 1.054 ( 0.000 0.000 0.000) 0.000 1.054 ( 0.000 0.000 0.000) 0.000 1.054 ( 0.000 0.000 0.000) 0.000 1.078 ( 0.000 0.000 0.000) 0.000 1.078 ( 0.000 0.000 0.000) 0.000 1.087 ( 0.000 0.000 0.000) 0.000 1.087 ( 0.000 0.000 0.000) 0.000 1.087 ( 0.000 0.000 0.000) 0.000 1.119 ( 0.000 0.000 0.000) 0.000 1.120 ( 0.000 0.000 0.000) 0.000 1.120 ( 0.000 0.000 0.000) 0.000 1.120 ( 0.000 0.000 0.000) 0.000 1.140 ( 0.000 0.000 0.000) 0.000 1.153 ( 0.000 0.000 0.000) 0.000 1.153 ( 0.000 0.000 0.000) 0.000 1.156 ( 0.000 0.000 0.000) 0.000 1.156 ( 0.000 0.000 0.000) 0.000 1.156 ( 0.000 0.000 0.000) 0.000 1.221 ( 0.000 0.000 0.000) 0.000 1.221 ( 0.000 0.000 0.000) 0.000 1.221 ( 0.000 0.000 0.000) 0.000 1.279 ( 0.000 0.000 0.000) 0.000 1.279 ( 0.000 0.000 0.000) 0.000 1.279 ( 0.000 0.000 0.000) 0.000 1.298 ( 0.000 0.000 0.000) 0.000 1.298 ( 0.000 0.000 0.000) 0.000 1.298 ( 0.000 0.000 0.000) 0.000 1.383 ( 0.000 0.000 0.000) 0.000 1.453 ( 0.000 0.000 0.000) 0.000 1.453 ( 0.000 0.000 0.000) 0.000 1.488 ( 0.000 0.000 0.000) 0.000 1.488 ( 0.000 0.000 0.000) 0.000 1.488 ( 0.000 0.000 0.000) 0.000 1.553 ( 0.000 0.000 0.000) 0.000 1.553 ( 0.000 0.000 0.000) 0.000 1.553 ( 0.000 0.000 0.000) 0.000 1.659 ( 0.000 0.000 0.000) 0.000 1.663 ( 0.000 0.000 0.000) 0.000 1.663 ( 0.000 0.000 0.000) 0.000 1.663 ( 0.000 0.000 0.000) 0.000 1.761 ( 0.000 0.000 0.000) 0.000 1.761 ( 0.000 0.000 0.000) 0.000 1.761 ( 0.000 0.000 0.000) 0.000 1.768 ( 0.000 0.000 0.000) 0.000 1.826 ( 0.000 0.000 0.000) 0.000 1.826 ( 0.000 0.000 0.000) 0.000 1.826 ( 0.000 0.000 0.000) 0.000 1.826 ( 0.000 0.000 0.000) 0.000 1.878 ( 0.000 0.000 0.000) 0.000 1.878 ( 0.000 0.000 0.000) 0.000 1.878 ( 0.000 0.000 0.000) 0.000 1.879 ( 0.000 0.000 0.000) 0.000 1.879 ( 0.000 0.000 0.000) 0.000 1.912 ( 0.000 0.000 0.000) 0.000 1.912 ( 0.000 0.000 0.000) 0.000 1.940 ( 0.000 0.000 0.000) 0.000 1.940 ( 0.000 0.000 0.000) 0.000 1.940 ( 0.000 0.000 0.000) 0.000 1.957 ( 0.000 0.000 0.000) 0.000 1.957 ( 0.000 0.000 0.000) 0.000 1.957 ( 0.000 0.000 0.000) 0.000 2.024 ( 0.000 0.000 0.000) 0.000 2.024 ( 0.000 0.000 0.000) 0.000 2.024 ( 0.000 0.000 0.000) 0.000 2.073 ( 0.000 0.000 0.000) 0.000 2.073 ( 0.000 0.000 0.000) 0.000 2.098 ( 0.000 0.000 0.000) 0.000 2.098 ( 0.000 0.000 0.000) 0.000 2.098 ( 0.000 0.000 0.000) 0.000 2.135 ( 0.000 0.000 0.000) 0.000 2.135 ( 0.000 0.000 0.000) 0.000 2.177 ( 0.000 0.000 0.000) 0.000 2.189 ( 0.000 0.000 0.000) 0.000 2.189 ( 0.000 0.000 0.000) 0.000 2.189 ( 0.000 0.000 0.000) 0.000 2.203 ( 0.000 0.000 0.000) 0.000 2.203 ( 0.000 0.000 0.000) 0.000 2.203 ( 0.000 0.000 0.000) 0.000 2.253 ( 0.000 0.000 0.000) 0.000 2.253 ( 0.000 0.000 0.000) 0.000 2.253 ( 0.000 0.000 0.000) 0.000 2.341 ( 0.000 0.000 0.000) 0.000 2.341 ( 0.000 0.000 0.000) 0.000 2.351 ( 0.000 0.000 0.000) 0.000 2.351 ( 0.000 0.000 0.000) 0.000 2.351 ( 0.000 0.000 0.000) 0.000 2.377 ( 0.000 0.000 0.000) 0.000 2.377 ( 0.000 0.000 0.000) 0.000 2.377 ( 0.000 0.000 0.000) 0.000 2.457 ( 0.000 0.000 0.000) 0.000 2.486 ( 0.000 0.000 0.000) 0.000 2.486 ( 0.000 0.000 0.000) 0.000 2.486 ( 0.000 0.000 0.000) 0.000 2.504 ( 0.000 0.000 0.000) 0.000 2.504 ( 0.000 0.000 0.000) 0.000 2.504 ( 0.000 0.000 0.000) 0.000 2.528 ( 0.000 0.000 0.000) 0.000 2.565 ( 0.000 0.000 0.000) 0.000 2.576 ( 0.000 0.000 0.000) 0.000 2.576 ( 0.000 0.000 0.000) 0.000 2.576 ( 0.000 0.000 0.000) 0.000 2.612 ( 0.000 0.000 0.000) 0.000 2.612 ( 0.000 0.000 0.000) 0.000 2.612 ( 0.000 0.000 0.000) 0.000 2.626 ( 0.000 0.000 0.000) 0.000 2.626 ( 0.000 0.000 0.000) 0.000 2.662 ( 0.000 0.000 0.000) 0.000 2.662 ( 0.000 0.000 0.000) 0.000 2.662 ( 0.000 0.000 0.000) 0.000 2.747 ( 0.000 0.000 0.000) 0.000 2.747 ( 0.000 0.000 0.000) 0.000 2.783 ( 0.000 0.000 0.000) 0.000 2.783 ( 0.000 0.000 0.000) 0.000 2.783 ( 0.000 0.000 0.000) 0.000 2.797 ( 0.000 0.000 0.000) 0.000 2.797 ( 0.000 0.000 0.000) 0.000 2.797 ( 0.000 0.000 0.000) 0.000 2.823 ( 0.000 0.000 0.000) 0.000 2.882 ( 0.000 0.000 0.000) 0.000 2.882 ( 0.000 0.000 0.000) 0.000 2.882 ( 0.000 0.000 0.000) 0.000 3.011 ( 0.000 0.000 0.000) 0.000 3.059 ( 0.000 0.000 0.000) 0.000 3.059 ( 0.000 0.000 0.000) 0.000 3.059 ( 0.000 0.000 0.000) 0.000 3.084 ( 0.000 0.000 0.000) 0.000 3.084 ( 0.000 0.000 0.000) 0.000 3.084 ( 0.000 0.000 0.000) 0.000 3.225 ( 0.000 0.000 0.000) 0.000 3.225 ( 0.000 0.000 0.000) 0.000 3.225 ( 0.000 0.000 0.000) 0.000 3.240 ( 0.000 0.000 0.000) 0.000 3.240 ( 0.000 0.000 0.000) 0.000 3.272 ( 0.000 0.000 0.000) 0.000 3.272 ( 0.000 0.000 0.000) 0.000 3.272 ( 0.000 0.000 0.000) 0.000 3.373 ( 0.000 0.000 0.000) 0.000 3.373 ( 0.000 0.000 0.000) 0.000 3.428 ( 0.000 0.000 0.000) 0.000 3.428 ( 0.000 0.000 0.000) 0.000 3.428 ( 0.000 0.000 0.000) 0.000 3.441 ( 0.000 0.000 0.000) 0.000 3.441 ( 0.000 0.000 0.000) 0.000 3.441 ( 0.000 0.000 0.000) 0.000 3.592 ( 0.000 0.000 0.000) 0.000 3.592 ( 0.000 0.000 0.000) 0.000 3.592 ( 0.000 0.000 0.000) 0.000 3.679 ( 0.000 0.000 0.000) 0.000 4.528 ( 0.000 0.000 0.000) 0.000 4.546 ( 0.000 0.000 0.000) 0.000 4.546 ( 0.000 0.000 0.000) 0.000 4.546 ( 0.000 0.000 0.000) 0.000 4.860 ( 0.000 0.000 0.000) 0.000 4.910 ( 0.000 0.000 0.000) 0.000 4.910 ( 0.000 0.000 0.000) 0.000 4.910 ( 0.000 0.000 0.000) 0.000 5.106 ( 0.000 0.000 0.000) 0.000 5.106 ( 0.000 0.000 0.000) 0.000 5.106 ( 0.000 0.000 0.000) 0.000 5.112 ( 0.000 0.000 0.000) 0.000 5.112 ( 0.000 0.000 0.000) 0.000 5.229 ( 0.000 0.000 0.000) 0.000 5.229 ( 0.000 0.000 0.000) 0.000 5.229 ( 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: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.235 ( 11.145 0.000 0.000) 11.145 0.240 ( 11.645 0.000 0.000) 11.645 0.430 ( 17.533 0.000 0.000) 17.533 0.606 ( -5.914 0.000 0.000) 5.914 0.608 ( -3.346 0.000 0.000) 3.346 0.664 ( 2.131 0.000 0.000) 2.131 0.675 ( 1.073 0.000 0.000) 1.073 0.702 ( 1.039 0.000 0.000) 1.039 0.755 ( -5.407 0.000 0.000) 5.407 0.769 ( -2.727 0.000 0.000) 2.727 0.788 ( -0.029 0.000 0.000) 0.029 0.793 ( 1.942 0.000 0.000) 1.942 0.800 ( -2.284 0.000 0.000) 2.284 0.811 ( -2.091 0.000 0.000) 2.091 0.834 ( -3.949 0.000 0.000) 3.949 0.888 ( -0.950 0.000 0.000) 0.950 0.894 ( -0.304 0.000 0.000) 0.304 0.897 ( 1.241 0.000 0.000) 1.241 0.906 ( -0.172 0.000 0.000) 0.172 0.937 ( -0.545 0.000 0.000) 0.545 0.937 ( 0.877 0.000 0.000) 0.877 0.947 ( 0.240 0.000 0.000) 0.240 0.949 ( 0.201 0.000 0.000) 0.201 0.951 ( -2.272 0.000 0.000) 2.272 0.960 ( -0.748 0.000 0.000) 0.748 0.963 ( -4.551 0.000 0.000) 4.551 0.979 ( -0.085 0.000 0.000) 0.085 1.000 ( 0.471 0.000 0.000) 0.471 1.012 ( 0.628 0.000 0.000) 0.628 1.023 ( 0.020 0.000 0.000) 0.020 1.032 ( -1.398 0.000 0.000) 1.398 1.044 ( -2.890 0.000 0.000) 2.890 1.070 ( -3.099 0.000 0.000) 3.099 1.078 ( -0.664 0.000 0.000) 0.664 1.079 ( 1.774 0.000 0.000) 1.774 1.105 ( 1.902 0.000 0.000) 1.902 1.130 ( 0.819 0.000 0.000) 0.819 1.131 ( 0.889 0.000 0.000) 0.889 1.139 ( -0.738 0.000 0.000) 0.738 1.145 ( -0.704 0.000 0.000) 0.704 1.159 ( 1.374 0.000 0.000) 1.374 1.173 ( 1.351 0.000 0.000) 1.351 1.178 ( 1.154 0.000 0.000) 1.154 1.184 ( -1.001 0.000 0.000) 1.001 1.194 ( -0.285 0.000 0.000) 0.285 1.195 ( 2.776 0.000 0.000) 2.776 1.212 ( -1.469 0.000 0.000) 1.469 1.232 ( -4.907 0.000 0.000) 4.907 1.236 ( 6.164 0.000 0.000) 6.164 1.244 ( 2.153 0.000 0.000) 2.153 1.268 ( -0.582 0.000 0.000) 0.582 1.279 ( -1.475 0.000 0.000) 1.475 1.292 ( -0.540 0.000 0.000) 0.540 1.308 ( -2.665 0.000 0.000) 2.665 1.311 ( 2.569 0.000 0.000) 2.569 1.404 ( 2.838 0.000 0.000) 2.838 1.408 ( -6.057 0.000 0.000) 6.057 1.452 ( -0.251 0.000 0.000) 0.251 1.475 ( 2.223 0.000 0.000) 2.223 1.490 ( -5.711 0.000 0.000) 5.711 1.533 ( 2.514 0.000 0.000) 2.514 1.536 ( -1.481 0.000 0.000) 1.481 1.572 ( 2.408 0.000 0.000) 2.408 1.594 ( -4.834 0.000 0.000) 4.834 1.596 ( 7.028 0.000 0.000) 7.028 1.629 ( -1.189 0.000 0.000) 1.189 1.645 ( -0.912 0.000 0.000) 0.912 1.679 ( -1.245 0.000 0.000) 1.245 1.712 ( -3.798 0.000 0.000) 3.798 1.745 ( 0.230 0.000 0.000) 0.230 1.757 ( -0.301 0.000 0.000) 0.301 1.797 ( 1.366 0.000 0.000) 1.366 1.810 ( -3.416 0.000 0.000) 3.416 1.812 ( -1.308 0.000 0.000) 1.308 1.820 ( -2.863 0.000 0.000) 2.863 1.829 ( 1.580 0.000 0.000) 1.580 1.869 ( 0.241 0.000 0.000) 0.241 1.872 ( 0.559 0.000 0.000) 0.559 1.893 ( 0.837 0.000 0.000) 0.837 1.893 ( 1.103 0.000 0.000) 1.103 1.912 ( 1.262 0.000 0.000) 1.262 1.943 ( -1.070 0.000 0.000) 1.070 1.944 ( 2.440 0.000 0.000) 2.440 1.964 ( 1.689 0.000 0.000) 1.689 1.965 ( 2.343 0.000 0.000) 2.343 1.982 ( 1.336 0.000 0.000) 1.336 1.988 ( 2.216 0.000 0.000) 2.216 1.989 ( 3.243 0.000 0.000) 3.243 2.027 ( 0.007 0.000 0.000) 0.007 2.044 ( 3.718 0.000 0.000) 3.718 2.049 ( -2.366 0.000 0.000) 2.366 2.050 ( 1.745 0.000 0.000) 1.745 2.080 ( -0.280 0.000 0.000) 0.280 2.105 ( 0.172 0.000 0.000) 0.172 2.111 ( 1.005 0.000 0.000) 1.005 2.112 ( 0.278 0.000 0.000) 0.278 2.122 ( 1.295 0.000 0.000) 1.295 2.160 ( -1.724 0.000 0.000) 1.724 2.165 ( -0.943 0.000 0.000) 0.943 2.175 ( 3.511 0.000 0.000) 3.511 2.179 ( -0.054 0.000 0.000) 0.054 2.183 ( -1.369 0.000 0.000) 1.369 2.200 ( -2.422 0.000 0.000) 2.422 2.210 ( -2.991 0.000 0.000) 2.991 2.211 ( 0.449 0.000 0.000) 0.449 2.226 ( -0.833 0.000 0.000) 0.833 2.234 ( 1.029 0.000 0.000) 1.029 2.245 ( 1.777 0.000 0.000) 1.777 2.245 ( 0.994 0.000 0.000) 0.994 2.301 ( -0.889 0.000 0.000) 0.889 2.319 ( -1.348 0.000 0.000) 1.348 2.335 ( -1.631 0.000 0.000) 1.631 2.356 ( 1.478 0.000 0.000) 1.478 2.368 ( 2.372 0.000 0.000) 2.372 2.386 ( 0.856 0.000 0.000) 0.856 2.389 ( 0.182 0.000 0.000) 0.182 2.441 ( -0.299 0.000 0.000) 0.299 2.470 ( -1.537 0.000 0.000) 1.537 2.484 ( -1.860 0.000 0.000) 1.860 2.486 ( 0.576 0.000 0.000) 0.576 2.498 ( -1.099 0.000 0.000) 1.099 2.501 ( -0.836 0.000 0.000) 0.836 2.513 ( -0.782 0.000 0.000) 0.782 2.530 ( -0.577 0.000 0.000) 0.577 2.554 ( -1.515 0.000 0.000) 1.515 2.557 ( -0.545 0.000 0.000) 0.545 2.561 ( -0.210 0.000 0.000) 0.210 2.570 ( 0.234 0.000 0.000) 0.234 2.584 ( -1.833 0.000 0.000) 1.833 2.607 ( -3.277 0.000 0.000) 3.277 2.613 ( 4.294 0.000 0.000) 4.294 2.631 ( -0.087 0.000 0.000) 0.087 2.632 ( 0.938 0.000 0.000) 0.938 2.640 ( -0.394 0.000 0.000) 0.394 2.696 ( 1.451 0.000 0.000) 1.451 2.712 ( 4.136 0.000 0.000) 4.136 2.734 ( 0.012 0.000 0.000) 0.012 2.734 ( -0.325 0.000 0.000) 0.325 2.764 ( -1.199 0.000 0.000) 1.199 2.773 ( 2.330 0.000 0.000) 2.330 2.788 ( -2.468 0.000 0.000) 2.468 2.810 ( 1.840 0.000 0.000) 1.840 2.825 ( 3.299 0.000 0.000) 3.299 2.828 ( 1.499 0.000 0.000) 1.499 2.891 ( 4.594 0.000 0.000) 4.594 2.897 ( 0.687 0.000 0.000) 0.687 2.905 ( 1.317 0.000 0.000) 1.317 2.910 ( 1.809 0.000 0.000) 1.809 3.029 ( 1.577 0.000 0.000) 1.577 3.039 ( -0.520 0.000 0.000) 0.520 3.040 ( -0.957 0.000 0.000) 0.957 3.049 ( -0.874 0.000 0.000) 0.874 3.068 ( -0.997 0.000 0.000) 0.997 3.071 ( -1.131 0.000 0.000) 1.131 3.081 ( -0.513 0.000 0.000) 0.513 3.196 ( -1.732 0.000 0.000) 1.732 3.196 ( -3.356 0.000 0.000) 3.356 3.199 ( -0.083 0.000 0.000) 0.083 3.219 ( -0.645 0.000 0.000) 0.645 3.229 ( -1.346 0.000 0.000) 1.346 3.285 ( 1.205 0.000 0.000) 1.205 3.288 ( 0.773 0.000 0.000) 0.773 3.303 ( 1.485 0.000 0.000) 1.485 3.346 ( -1.698 0.000 0.000) 1.698 3.386 ( 1.131 0.000 0.000) 1.131 3.397 ( -0.493 0.000 0.000) 0.493 3.419 ( -0.300 0.000 0.000) 0.300 3.436 ( -0.493 0.000 0.000) 0.493 3.438 ( 2.275 0.000 0.000) 2.275 3.455 ( 0.892 0.000 0.000) 0.892 3.485 ( 2.136 0.000 0.000) 2.136 3.549 ( -2.783 0.000 0.000) 2.783 3.561 ( -2.843 0.000 0.000) 2.843 3.567 ( -2.156 0.000 0.000) 2.156 3.590 ( -0.012 0.000 0.000) 0.012 3.651 ( -2.419 0.000 0.000) 2.419 4.536 ( 0.674 0.000 0.000) 0.674 4.549 ( 0.175 0.000 0.000) 0.175 4.550 ( 0.317 0.000 0.000) 0.317 4.550 ( 0.317 0.000 0.000) 0.317 4.870 ( 0.861 0.000 0.000) 0.861 4.904 ( -0.531 0.000 0.000) 0.531 4.921 ( 1.015 0.000 0.000) 1.015 4.972 ( -0.980 0.000 0.000) 0.980 5.107 ( 0.125 0.000 0.000) 0.125 5.112 ( -0.062 0.000 0.000) 0.062 5.118 ( 1.094 0.000 0.000) 1.094 5.125 ( 1.272 0.000 0.000) 1.272 5.165 ( -0.818 0.000 0.000) 0.818 5.207 ( -1.935 0.000 0.000) 1.935 5.239 ( 1.066 0.000 0.000) 1.066 5.325 ( -2.230 0.000 0.000) 2.230 ======================= Grid point 2 (3/11) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.444 ( -9.330 0.000 0.000) 9.330 0.444 ( 9.330 0.000 0.000) 9.330 0.464 ( -10.109 0.000 0.000) 10.109 0.464 ( 10.109 0.000 0.000) 10.109 0.653 ( -4.800 0.000 0.000) 4.800 0.653 ( 4.800 0.000 0.000) 4.800 0.676 ( -0.718 0.000 0.000) 0.718 0.676 ( 0.718 0.000 0.000) 0.718 0.745 ( -2.784 0.000 0.000) 2.784 0.745 ( 2.784 0.000 0.000) 2.784 0.774 ( -0.452 0.000 0.000) 0.452 0.774 ( 0.452 0.000 0.000) 0.452 0.783 ( -0.869 0.000 0.000) 0.869 0.783 ( 0.869 0.000 0.000) 0.869 0.856 ( -2.786 0.000 0.000) 2.786 0.856 ( 2.786 0.000 0.000) 2.786 0.887 ( -1.277 0.000 0.000) 1.277 0.887 ( 1.277 0.000 0.000) 1.277 0.893 ( -0.807 0.000 0.000) 0.807 0.893 ( 0.807 0.000 0.000) 0.807 0.940 ( -1.242 0.000 0.000) 1.242 0.940 ( 1.242 0.000 0.000) 1.242 0.950 ( -1.591 0.000 0.000) 1.591 0.950 ( 1.591 0.000 0.000) 1.591 0.954 ( -0.711 0.000 0.000) 0.711 0.954 ( 0.711 0.000 0.000) 0.711 0.992 ( -1.768 0.000 0.000) 1.768 0.992 ( 1.768 0.000 0.000) 1.768 1.015 ( -0.146 0.000 0.000) 0.146 1.015 ( 0.146 0.000 0.000) 0.146 1.048 ( -0.412 0.000 0.000) 0.412 1.048 ( 0.412 0.000 0.000) 0.412 1.055 ( -0.005 0.000 0.000) 0.005 1.055 ( 0.005 0.000 0.000) 0.005 1.110 ( -1.028 0.000 0.000) 1.028 1.110 ( 1.028 0.000 0.000) 1.028 1.130 ( -0.053 0.000 0.000) 0.053 1.130 ( 0.053 0.000 0.000) 0.053 1.138 ( -2.055 0.000 0.000) 2.055 1.138 ( 2.055 0.000 0.000) 2.055 1.169 ( -1.776 0.000 0.000) 1.776 1.169 ( 1.776 0.000 0.000) 1.776 1.171 ( -2.294 0.000 0.000) 2.294 1.171 ( 2.294 0.000 0.000) 2.294 1.176 ( -0.323 0.000 0.000) 0.323 1.176 ( 0.323 0.000 0.000) 0.323 1.242 ( -2.108 0.000 0.000) 2.108 1.242 ( 2.108 0.000 0.000) 2.108 1.243 ( -2.677 0.000 0.000) 2.677 1.243 ( 2.677 0.000 0.000) 2.677 1.273 ( -0.915 0.000 0.000) 0.915 1.273 ( 0.915 0.000 0.000) 0.915 1.304 ( -1.635 0.000 0.000) 1.635 1.304 ( 1.635 0.000 0.000) 1.635 1.376 ( -2.812 0.000 0.000) 2.812 1.376 ( 2.812 0.000 0.000) 2.812 1.380 ( -4.297 0.000 0.000) 4.297 1.380 ( 4.297 0.000 0.000) 4.297 1.501 ( -2.105 0.000 0.000) 2.105 1.501 ( 2.105 0.000 0.000) 2.105 1.532 ( -0.125 0.000 0.000) 0.125 1.532 ( 0.125 0.000 0.000) 0.125 1.573 ( -7.248 0.000 0.000) 7.248 1.573 ( 7.248 0.000 0.000) 7.248 1.643 ( -2.117 0.000 0.000) 2.117 1.643 ( 2.117 0.000 0.000) 2.117 1.654 ( -1.004 0.000 0.000) 1.004 1.654 ( 1.004 0.000 0.000) 1.004 1.718 ( -2.226 0.000 0.000) 2.226 1.718 ( 2.226 0.000 0.000) 2.226 1.721 ( -4.630 0.000 0.000) 4.630 1.721 ( 4.630 0.000 0.000) 4.630 1.800 ( -0.565 0.000 0.000) 0.565 1.800 ( 0.565 0.000 0.000) 0.565 1.839 ( -4.098 0.000 0.000) 4.098 1.839 ( 4.098 0.000 0.000) 4.098 1.875 ( -1.791 0.000 0.000) 1.791 1.875 ( 1.791 0.000 0.000) 1.791 1.902 ( -0.011 0.000 0.000) 0.011 1.902 ( 0.011 0.000 0.000) 0.011 1.927 ( -0.092 0.000 0.000) 0.092 1.927 ( 0.092 0.000 0.000) 0.092 1.981 ( -0.059 0.000 0.000) 0.059 1.981 ( 0.059 0.000 0.000) 0.059 1.992 ( -0.372 0.000 0.000) 0.372 1.992 ( 0.372 0.000 0.000) 0.372 2.004 ( -2.113 0.000 0.000) 2.113 2.004 ( 2.113 0.000 0.000) 2.113 2.042 ( -0.072 0.000 0.000) 0.072 2.042 ( 0.072 0.000 0.000) 0.072 2.073 ( -0.095 0.000 0.000) 0.095 2.073 ( 0.095 0.000 0.000) 0.095 2.109 ( -1.551 0.000 0.000) 1.551 2.109 ( -1.345 0.000 0.000) 1.345 2.109 ( 1.345 0.000 0.000) 1.345 2.109 ( 1.551 0.000 0.000) 1.551 2.143 ( -0.611 0.000 0.000) 0.611 2.143 ( 0.611 0.000 0.000) 0.611 2.151 ( -1.725 0.000 0.000) 1.725 2.151 ( 1.725 0.000 0.000) 1.725 2.166 ( -0.071 0.000 0.000) 0.071 2.166 ( 0.071 0.000 0.000) 0.071 2.193 ( -0.436 0.000 0.000) 0.436 2.193 ( 0.436 0.000 0.000) 0.436 2.213 ( -0.434 0.000 0.000) 0.434 2.213 ( 0.434 0.000 0.000) 0.434 2.256 ( -1.005 0.000 0.000) 1.005 2.256 ( 1.005 0.000 0.000) 1.005 2.291 ( -2.561 0.000 0.000) 2.561 2.291 ( 2.561 0.000 0.000) 2.561 2.304 ( -0.530 0.000 0.000) 0.530 2.304 ( 0.530 0.000 0.000) 0.530 2.394 ( -1.109 0.000 0.000) 1.109 2.394 ( 1.109 0.000 0.000) 1.109 2.418 ( -2.636 0.000 0.000) 2.636 2.418 ( 2.636 0.000 0.000) 2.636 2.437 ( -3.608 0.000 0.000) 3.608 2.437 ( 3.608 0.000 0.000) 3.608 2.466 ( -1.005 0.000 0.000) 1.005 2.466 ( 1.005 0.000 0.000) 1.005 2.469 ( -0.568 0.000 0.000) 0.568 2.469 ( 0.568 0.000 0.000) 0.568 2.528 ( -3.089 0.000 0.000) 3.089 2.528 ( 3.089 0.000 0.000) 3.089 2.545 ( -0.731 0.000 0.000) 0.731 2.545 ( 0.731 0.000 0.000) 0.731 2.551 ( -0.598 0.000 0.000) 0.598 2.551 ( 0.598 0.000 0.000) 0.598 2.567 ( -0.285 0.000 0.000) 0.285 2.567 ( 0.285 0.000 0.000) 0.285 2.637 ( -0.191 0.000 0.000) 0.191 2.637 ( 0.191 0.000 0.000) 0.191 2.657 ( -0.584 0.000 0.000) 0.584 2.657 ( 0.584 0.000 0.000) 0.584 2.724 ( -2.344 0.000 0.000) 2.344 2.724 ( 2.344 0.000 0.000) 2.344 2.744 ( -0.793 0.000 0.000) 0.793 2.744 ( 0.793 0.000 0.000) 0.793 2.756 ( -0.790 0.000 0.000) 0.790 2.756 ( 0.790 0.000 0.000) 0.790 2.823 ( -1.917 0.000 0.000) 1.917 2.823 ( 1.917 0.000 0.000) 1.917 2.879 ( -3.443 0.000 0.000) 3.443 2.879 ( 3.443 0.000 0.000) 3.443 2.883 ( -2.100 0.000 0.000) 2.100 2.883 ( 2.100 0.000 0.000) 2.100 2.942 ( -0.776 0.000 0.000) 0.776 2.942 ( 0.776 0.000 0.000) 0.776 3.025 ( -0.887 0.000 0.000) 0.887 3.025 ( 0.887 0.000 0.000) 0.887 3.043 ( -1.007 0.000 0.000) 1.007 3.043 ( 1.007 0.000 0.000) 1.007 3.063 ( -1.223 0.000 0.000) 1.223 3.063 ( 1.223 0.000 0.000) 1.223 3.120 ( -4.164 0.000 0.000) 4.164 3.120 ( 4.164 0.000 0.000) 4.164 3.187 ( -1.589 0.000 0.000) 1.589 3.187 ( 1.589 0.000 0.000) 1.589 3.204 ( -0.637 0.000 0.000) 0.637 3.204 ( 0.637 0.000 0.000) 0.637 3.304 ( -0.840 0.000 0.000) 0.840 3.304 ( 0.840 0.000 0.000) 0.840 3.314 ( -1.516 0.000 0.000) 1.516 3.314 ( 1.516 0.000 0.000) 1.516 3.410 ( -0.941 0.000 0.000) 0.941 3.410 ( 0.941 0.000 0.000) 0.941 3.417 ( -1.483 0.000 0.000) 1.483 3.417 ( 1.483 0.000 0.000) 1.483 3.487 ( -2.128 0.000 0.000) 2.128 3.487 ( 2.128 0.000 0.000) 2.128 3.495 ( -2.795 0.000 0.000) 2.795 3.495 ( 2.795 0.000 0.000) 2.795 3.523 ( -1.899 0.000 0.000) 1.899 3.523 ( 1.899 0.000 0.000) 1.899 3.604 ( -1.639 0.000 0.000) 1.639 3.604 ( 1.639 0.000 0.000) 1.639 4.548 ( -0.347 0.000 0.000) 0.347 4.548 ( 0.347 0.000 0.000) 0.347 4.555 ( -0.000 0.000 0.000) 0.000 4.555 ( 0.000 0.000 0.000) 0.000 4.889 ( -0.938 0.000 0.000) 0.938 4.889 ( 0.938 0.000 0.000) 0.938 4.946 ( -1.412 0.000 0.000) 1.412 4.946 ( 1.412 0.000 0.000) 1.412 5.110 ( -0.115 0.000 0.000) 0.115 5.110 ( 0.115 0.000 0.000) 0.115 5.143 ( -1.270 0.000 0.000) 1.270 5.143 ( 1.270 0.000 0.000) 1.270 5.162 ( -2.253 0.000 0.000) 2.253 5.162 ( 2.253 0.000 0.000) 2.253 5.274 ( -2.414 0.000 0.000) 2.414 5.274 ( 2.414 0.000 0.000) 2.414 ======================= Grid point 6 (4/11) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.330 ( 7.268 7.918 0.000) 10.748 0.347 ( 6.546 7.584 0.000) 10.019 0.556 ( 9.553 8.639 0.000) 12.880 0.609 ( -2.323 -2.435 0.000) 3.366 0.610 ( -2.111 -1.317 0.000) 2.489 0.653 ( 0.175 0.485 0.000) 0.516 0.660 ( -0.416 -0.522 0.000) 0.667 0.691 ( -1.481 -1.149 0.000) 1.875 0.709 ( -2.748 -0.877 0.000) 2.885 0.757 ( -2.398 -1.186 0.000) 2.675 0.764 ( 0.050 -4.064 0.000) 4.064 0.769 ( -1.400 -0.166 0.000) 1.410 0.794 ( -0.156 0.623 0.000) 0.642 0.799 ( -0.422 -2.937 0.000) 2.967 0.830 ( -3.059 0.396 0.000) 3.085 0.837 ( -0.307 -4.274 0.000) 4.285 0.875 ( -2.350 0.221 0.000) 2.360 0.881 ( -1.281 -2.957 0.000) 3.223 0.912 ( -0.935 0.470 0.000) 1.047 0.915 ( -0.988 -0.060 0.000) 0.990 0.918 ( 0.166 -1.948 0.000) 1.955 0.928 ( 0.211 -2.099 0.000) 2.109 0.930 ( -0.827 -0.252 0.000) 0.864 0.952 ( 1.021 -0.922 0.000) 1.375 0.964 ( -2.768 -0.540 0.000) 2.820 0.982 ( -0.314 0.518 0.000) 0.605 0.984 ( -1.613 -2.184 0.000) 2.715 0.995 ( -1.660 2.552 0.000) 3.045 1.008 ( -1.615 -1.256 0.000) 2.046 1.011 ( -0.417 1.494 0.000) 1.551 1.024 ( 0.617 -0.199 0.000) 0.648 1.030 ( -0.095 -2.481 0.000) 2.483 1.062 ( 0.151 -0.781 0.000) 0.795 1.074 ( -2.347 1.653 0.000) 2.871 1.089 ( 1.701 -1.383 0.000) 2.193 1.098 ( 0.908 -0.395 0.000) 0.991 1.109 ( -0.302 0.212 0.000) 0.369 1.138 ( 1.256 -0.066 0.000) 1.257 1.142 ( -1.307 -0.227 0.000) 1.326 1.167 ( -1.386 0.790 0.000) 1.595 1.167 ( 1.314 -1.595 0.000) 2.067 1.168 ( 0.961 0.907 0.000) 1.321 1.176 ( -1.432 -1.965 0.000) 2.431 1.183 ( 3.267 1.156 0.000) 3.466 1.200 ( -2.649 -0.224 0.000) 2.658 1.214 ( 0.307 1.257 0.000) 1.294 1.226 ( 0.674 -0.112 0.000) 0.683 1.237 ( 0.328 3.526 0.000) 3.541 1.240 ( 0.607 -2.976 0.000) 3.037 1.248 ( 1.016 0.321 0.000) 1.065 1.263 ( 0.674 1.795 0.000) 1.918 1.282 ( 0.659 -0.409 0.000) 0.775 1.303 ( 1.846 1.257 0.000) 2.234 1.308 ( 0.899 3.930 0.000) 4.031 1.325 ( 1.718 -1.891 0.000) 2.555 1.378 ( -1.334 -0.687 0.000) 1.500 1.426 ( 2.018 2.774 0.000) 3.431 1.439 ( -4.783 -0.185 0.000) 4.787 1.462 ( 3.277 -2.053 0.000) 3.867 1.483 ( -4.623 -0.897 0.000) 4.709 1.498 ( 2.938 -3.019 0.000) 4.213 1.502 ( -3.394 -0.375 0.000) 3.414 1.541 ( -4.304 -3.062 0.000) 5.282 1.543 ( 0.710 -1.062 0.000) 1.277 1.617 ( -1.028 -1.225 0.000) 1.600 1.623 ( 2.107 3.912 0.000) 4.443 1.662 ( 0.163 -0.925 0.000) 0.940 1.685 ( 1.363 -0.416 0.000) 1.425 1.710 ( -3.071 0.053 0.000) 3.072 1.732 ( 0.433 0.301 0.000) 0.527 1.738 ( 0.776 -1.453 0.000) 1.647 1.796 ( -0.170 -2.517 0.000) 2.523 1.799 ( -0.126 -0.362 0.000) 0.384 1.817 ( -0.337 0.897 0.000) 0.958 1.831 ( -2.930 0.498 0.000) 2.972 1.834 ( -0.470 -1.005 0.000) 1.109 1.863 ( 2.954 1.254 0.000) 3.210 1.874 ( -0.226 1.436 0.000) 1.454 1.880 ( 0.292 -0.654 0.000) 0.716 1.902 ( -0.068 0.882 0.000) 0.885 1.919 ( -0.222 0.215 0.000) 0.309 1.966 ( -0.187 1.374 0.000) 1.386 1.972 ( 2.365 -0.318 0.000) 2.386 1.976 ( -0.261 1.838 0.000) 1.856 1.982 ( 0.850 0.597 0.000) 1.039 1.995 ( 0.604 1.415 0.000) 1.538 2.007 ( 2.308 1.397 0.000) 2.698 2.025 ( 2.385 2.373 0.000) 3.364 2.036 ( -1.415 -1.571 0.000) 2.114 2.048 ( -0.190 0.490 0.000) 0.526 2.052 ( 0.457 1.843 0.000) 1.899 2.060 ( 3.209 1.034 0.000) 3.371 2.075 ( 0.003 -0.055 0.000) 0.055 2.085 ( -1.543 -0.039 0.000) 1.543 2.115 ( -0.830 0.006 0.000) 0.830 2.122 ( -1.975 -2.156 0.000) 2.923 2.133 ( 0.547 1.392 0.000) 1.496 2.146 ( -0.448 0.718 0.000) 0.846 2.157 ( 0.748 0.320 0.000) 0.813 2.164 ( -0.247 -1.636 0.000) 1.654 2.176 ( 0.084 -1.317 0.000) 1.319 2.178 ( -0.037 -1.133 0.000) 1.134 2.200 ( -0.295 -0.389 0.000) 0.488 2.202 ( -1.667 0.817 0.000) 1.857 2.208 ( 1.391 -0.655 0.000) 1.538 2.220 ( 1.210 -0.821 0.000) 1.462 2.233 ( 1.338 -0.788 0.000) 1.553 2.257 ( 0.648 0.918 0.000) 1.123 2.262 ( -1.555 -1.537 0.000) 2.187 2.275 ( -1.001 -1.217 0.000) 1.576 2.280 ( 0.889 2.978 0.000) 3.108 2.315 ( -0.563 -0.636 0.000) 0.849 2.364 ( 1.085 1.428 0.000) 1.794 2.391 ( 0.123 0.791 0.000) 0.800 2.401 ( 1.475 2.637 0.000) 3.021 2.429 ( -0.070 1.026 0.000) 1.029 2.440 ( -0.682 -0.927 0.000) 1.151 2.467 ( 1.070 -1.655 0.000) 1.971 2.471 ( -1.621 -2.126 0.000) 2.674 2.481 ( 1.344 -0.911 0.000) 1.623 2.485 ( -1.210 0.658 0.000) 1.377 2.509 ( -0.005 -2.549 0.000) 2.549 2.516 ( -0.905 1.053 0.000) 1.388 2.531 ( -0.390 1.483 0.000) 1.533 2.536 ( -0.959 0.150 0.000) 0.970 2.547 ( -0.635 -1.282 0.000) 1.430 2.548 ( -0.952 0.479 0.000) 1.065 2.581 ( -0.520 0.190 0.000) 0.554 2.592 ( 1.737 -0.172 0.000) 1.745 2.618 ( 2.035 -0.955 0.000) 2.248 2.630 ( -2.683 1.328 0.000) 2.994 2.635 ( 1.277 3.349 0.000) 3.584 2.643 ( 1.374 0.777 0.000) 1.579 2.679 ( 2.804 -0.726 0.000) 2.897 2.702 ( -0.448 2.328 0.000) 2.370 2.719 ( 2.867 0.431 0.000) 2.900 2.738 ( 0.421 0.359 0.000) 0.554 2.739 ( -0.455 0.544 0.000) 0.709 2.752 ( 0.122 0.459 0.000) 0.475 2.774 ( -1.095 -1.175 0.000) 1.606 2.824 ( 1.079 0.764 0.000) 1.322 2.826 ( 3.124 1.016 0.000) 3.285 2.848 ( 2.165 3.517 0.000) 4.130 2.869 ( -0.742 2.630 0.000) 2.733 2.902 ( 3.065 -0.041 0.000) 3.066 2.916 ( 1.150 0.714 0.000) 1.354 2.919 ( 2.729 0.588 0.000) 2.792 2.935 ( 0.796 2.342 0.000) 2.473 3.008 ( -1.701 -0.784 0.000) 1.872 3.022 ( -1.122 -1.916 0.000) 2.220 3.047 ( -0.309 1.704 0.000) 1.732 3.049 ( 1.315 0.615 0.000) 1.451 3.060 ( -0.496 -0.940 0.000) 1.063 3.070 ( -1.091 -0.055 0.000) 1.092 3.076 ( 0.364 -0.952 0.000) 1.019 3.166 ( -1.887 -0.094 0.000) 1.889 3.173 ( -2.703 -2.033 0.000) 3.382 3.194 ( -2.234 -1.397 0.000) 2.635 3.203 ( 0.274 -2.817 0.000) 2.830 3.229 ( -0.012 -0.515 0.000) 0.515 3.294 ( 0.415 0.388 0.000) 0.568 3.296 ( 0.872 0.635 0.000) 1.079 3.313 ( 0.345 1.663 0.000) 1.698 3.344 ( 0.202 -1.269 0.000) 1.285 3.362 ( -1.100 0.198 0.000) 1.118 3.387 ( -0.691 -1.174 0.000) 1.362 3.399 ( -0.627 0.210 0.000) 0.661 3.427 ( -0.863 -0.756 0.000) 1.148 3.453 ( 1.930 1.281 0.000) 2.316 3.484 ( 1.045 0.175 0.000) 1.060 3.493 ( 0.541 1.863 0.000) 1.940 3.546 ( -0.530 -1.362 0.000) 1.462 3.546 ( -1.938 -1.200 0.000) 2.279 3.564 ( 0.141 -2.215 0.000) 2.219 3.567 ( -1.896 0.140 0.000) 1.901 3.624 ( -2.336 -2.328 0.000) 3.298 4.544 ( 0.607 0.607 0.000) 0.858 4.554 ( 0.346 0.225 0.000) 0.413 4.554 ( 0.228 0.348 0.000) 0.416 4.554 ( 0.318 0.321 0.000) 0.452 4.878 ( 0.765 0.772 0.000) 1.087 4.913 ( -0.654 0.851 0.000) 1.073 4.914 ( 0.914 -0.630 0.000) 1.110 4.962 ( -0.961 -1.009 0.000) 1.393 5.104 ( -0.163 -0.141 0.000) 0.216 5.107 ( -0.476 0.676 0.000) 0.827 5.118 ( 0.746 -0.447 0.000) 0.870 5.142 ( 1.333 1.531 0.000) 2.030 5.169 ( -0.373 -1.519 0.000) 1.564 5.207 ( -2.170 1.812 0.000) 2.827 5.219 ( 1.229 -1.729 0.000) 2.122 5.306 ( -1.988 -1.969 0.000) 2.798 ======================= Grid point 7 (5/11) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.464 ( -0.340 3.417 0.000) 3.434 0.464 ( 0.340 3.417 0.000) 3.434 0.516 ( -0.170 3.314 0.000) 3.319 0.516 ( 0.170 3.314 0.000) 3.319 0.662 ( -0.228 0.045 0.000) 0.233 0.662 ( 0.228 0.045 0.000) 0.233 0.669 ( -1.677 -0.729 0.000) 1.829 0.669 ( 1.677 -0.729 0.000) 1.829 0.700 ( -2.630 -2.495 0.000) 3.625 0.700 ( 2.630 -2.495 0.000) 3.625 0.756 ( -0.869 -1.679 0.000) 1.890 0.756 ( 0.869 -1.679 0.000) 1.890 0.801 ( -0.160 -0.363 0.000) 0.397 0.801 ( 0.160 -0.363 0.000) 0.397 0.822 ( -1.259 -1.909 0.000) 2.287 0.822 ( 1.259 -1.909 0.000) 2.287 0.857 ( -0.774 -3.366 0.000) 3.454 0.857 ( 0.774 -3.366 0.000) 3.454 0.892 ( -0.669 -0.051 0.000) 0.671 0.892 ( 0.669 -0.051 0.000) 0.671 0.910 ( -1.018 -0.870 0.000) 1.339 0.910 ( 1.018 -0.870 0.000) 1.339 0.952 ( -0.677 -1.084 0.000) 1.278 0.952 ( 0.677 -1.084 0.000) 1.278 0.953 ( -1.222 -0.192 0.000) 1.237 0.953 ( 1.222 -0.192 0.000) 1.237 0.976 ( -0.360 -2.266 0.000) 2.294 0.976 ( 0.360 -2.266 0.000) 2.294 0.989 ( -0.713 -0.221 0.000) 0.747 0.989 ( 0.713 -0.221 0.000) 0.747 1.040 ( -1.718 2.391 0.000) 2.944 1.040 ( 1.718 2.391 0.000) 2.944 1.053 ( -1.229 -2.406 0.000) 2.702 1.053 ( 1.229 -2.406 0.000) 2.702 1.094 ( -1.162 -1.884 0.000) 2.213 1.094 ( 1.162 -1.884 0.000) 2.213 1.136 ( -1.231 0.537 0.000) 1.343 1.136 ( 1.231 0.537 0.000) 1.343 1.148 ( -0.674 0.156 0.000) 0.692 1.148 ( 0.674 0.156 0.000) 0.692 1.166 ( -1.233 -1.300 0.000) 1.792 1.166 ( 1.233 -1.300 0.000) 1.792 1.194 ( -1.303 1.047 0.000) 1.671 1.194 ( 1.303 1.047 0.000) 1.671 1.209 ( -0.321 1.816 0.000) 1.844 1.209 ( 0.321 1.816 0.000) 1.844 1.229 ( -0.343 1.653 0.000) 1.688 1.229 ( 0.343 1.653 0.000) 1.688 1.260 ( -2.468 1.281 0.000) 2.781 1.260 ( 2.468 1.281 0.000) 2.781 1.281 ( -0.611 0.894 0.000) 1.083 1.281 ( 0.611 0.894 0.000) 1.083 1.325 ( -0.607 0.473 0.000) 0.769 1.325 ( 0.607 0.473 0.000) 0.769 1.374 ( -2.702 1.884 0.000) 3.294 1.374 ( 2.702 1.884 0.000) 3.294 1.395 ( -2.007 2.086 0.000) 2.895 1.395 ( 2.007 2.086 0.000) 2.895 1.459 ( -1.729 -2.704 0.000) 3.210 1.459 ( 1.729 -2.704 0.000) 3.210 1.494 ( -1.320 -2.131 0.000) 2.507 1.494 ( 1.320 -2.131 0.000) 2.507 1.565 ( -4.898 -3.559 0.000) 6.054 1.565 ( 4.898 -3.559 0.000) 6.054 1.602 ( -5.226 -0.846 0.000) 5.294 1.602 ( 5.226 -0.846 0.000) 5.294 1.691 ( -4.083 1.208 0.000) 4.258 1.691 ( 4.083 1.208 0.000) 4.258 1.698 ( -3.168 -0.537 0.000) 3.213 1.698 ( 3.168 -0.537 0.000) 3.213 1.756 ( -3.511 1.931 0.000) 4.007 1.756 ( 3.511 1.931 0.000) 4.007 1.806 ( -1.308 0.874 0.000) 1.573 1.806 ( 1.308 0.874 0.000) 1.573 1.838 ( -2.234 0.735 0.000) 2.352 1.838 ( 2.234 0.735 0.000) 2.352 1.863 ( -1.549 -1.824 0.000) 2.393 1.863 ( 1.549 -1.824 0.000) 2.393 1.901 ( -0.605 -1.307 0.000) 1.441 1.901 ( 0.605 -1.307 0.000) 1.441 1.936 ( -2.198 1.722 0.000) 2.792 1.936 ( 2.198 1.722 0.000) 2.792 1.977 ( -0.262 -0.271 0.000) 0.377 1.977 ( 0.262 -0.271 0.000) 0.377 2.008 ( -1.529 1.507 0.000) 2.147 2.008 ( 1.529 1.507 0.000) 2.147 2.020 ( -1.862 0.816 0.000) 2.033 2.020 ( 1.862 0.816 0.000) 2.033 2.046 ( -0.668 -1.593 0.000) 1.728 2.046 ( 0.668 -1.593 0.000) 1.728 2.060 ( -1.059 0.319 0.000) 1.106 2.060 ( 1.059 0.319 0.000) 1.106 2.081 ( -0.447 -1.493 0.000) 1.558 2.081 ( 0.447 -1.493 0.000) 1.558 2.114 ( -1.615 -0.058 0.000) 1.616 2.114 ( 1.615 -0.058 0.000) 1.616 2.129 ( -0.708 0.140 0.000) 0.722 2.129 ( 0.708 0.140 0.000) 0.722 2.156 ( -0.000 1.142 0.000) 1.142 2.156 ( 0.000 1.142 0.000) 1.142 2.175 ( -0.287 -0.049 0.000) 0.292 2.175 ( 0.287 -0.049 0.000) 0.292 2.204 ( -0.547 -0.602 0.000) 0.813 2.204 ( 0.547 -0.602 0.000) 0.813 2.235 ( -0.808 -0.111 0.000) 0.816 2.235 ( 0.808 -0.111 0.000) 0.816 2.257 ( -0.896 -1.960 0.000) 2.155 2.257 ( 0.896 -1.960 0.000) 2.155 2.267 ( -1.636 1.231 0.000) 2.047 2.267 ( 1.636 1.231 0.000) 2.047 2.294 ( -1.091 0.980 0.000) 1.466 2.294 ( 1.091 0.980 0.000) 1.466 2.390 ( -0.862 0.420 0.000) 0.959 2.390 ( 0.862 0.420 0.000) 0.959 2.424 ( -0.234 -0.566 0.000) 0.613 2.424 ( 0.234 -0.566 0.000) 0.613 2.434 ( -1.838 -0.308 0.000) 1.863 2.434 ( 1.838 -0.308 0.000) 1.863 2.470 ( -0.145 0.183 0.000) 0.234 2.470 ( 0.145 0.183 0.000) 0.234 2.506 ( -1.244 1.553 0.000) 1.990 2.506 ( 1.244 1.553 0.000) 1.990 2.527 ( -0.226 -0.449 0.000) 0.502 2.527 ( 0.226 -0.449 0.000) 0.502 2.531 ( -1.005 -0.388 0.000) 1.077 2.531 ( 1.005 -0.388 0.000) 1.077 2.544 ( -2.705 0.834 0.000) 2.830 2.544 ( 2.705 0.834 0.000) 2.830 2.601 ( -0.061 2.267 0.000) 2.268 2.601 ( 0.061 2.267 0.000) 2.268 2.645 ( -0.231 1.982 0.000) 1.995 2.645 ( 0.231 1.982 0.000) 1.995 2.682 ( -1.638 0.407 0.000) 1.687 2.682 ( 1.638 0.407 0.000) 1.687 2.728 ( -1.671 0.219 0.000) 1.685 2.728 ( 1.671 0.219 0.000) 1.685 2.746 ( -0.500 -0.474 0.000) 0.689 2.746 ( 0.500 -0.474 0.000) 0.689 2.756 ( -0.515 -0.242 0.000) 0.570 2.756 ( 0.515 -0.242 0.000) 0.570 2.855 ( -0.695 2.438 0.000) 2.535 2.855 ( 0.695 2.438 0.000) 2.535 2.883 ( -2.242 0.928 0.000) 2.426 2.883 ( 2.242 0.928 0.000) 2.426 2.905 ( -2.743 2.328 0.000) 3.597 2.905 ( 2.743 2.328 0.000) 3.597 2.953 ( -1.517 -0.406 0.000) 1.570 2.953 ( 1.517 -0.406 0.000) 1.570 3.001 ( -1.347 -1.373 0.000) 1.923 3.001 ( 1.347 -1.373 0.000) 1.923 3.045 ( -0.529 0.480 0.000) 0.715 3.045 ( 0.529 0.480 0.000) 0.715 3.081 ( -0.529 1.177 0.000) 1.290 3.081 ( 0.529 1.177 0.000) 1.290 3.097 ( -3.941 -1.412 0.000) 4.186 3.097 ( 3.941 -1.412 0.000) 4.186 3.148 ( -1.039 -1.765 0.000) 2.048 3.148 ( 1.039 -1.765 0.000) 2.048 3.218 ( -0.871 -1.590 0.000) 1.813 3.218 ( 0.871 -1.590 0.000) 1.813 3.303 ( -0.792 1.586 0.000) 1.773 3.303 ( 0.792 1.586 0.000) 1.773 3.322 ( -1.380 0.528 0.000) 1.478 3.322 ( 1.380 0.528 0.000) 1.478 3.382 ( -0.264 -2.275 0.000) 2.291 3.382 ( 0.264 -2.275 0.000) 2.291 3.400 ( -1.452 -1.130 0.000) 1.840 3.400 ( 1.452 -1.130 0.000) 1.840 3.496 ( -1.371 0.394 0.000) 1.427 3.496 ( 1.371 0.394 0.000) 1.427 3.499 ( -1.410 0.411 0.000) 1.469 3.499 ( 1.410 0.411 0.000) 1.469 3.539 ( -0.374 0.916 0.000) 0.990 3.539 ( 0.374 0.916 0.000) 0.990 3.579 ( -1.584 -2.108 0.000) 2.637 3.579 ( 1.584 -2.108 0.000) 2.637 4.554 ( -0.264 0.469 0.000) 0.538 4.554 ( 0.264 0.469 0.000) 0.538 4.558 ( -0.028 0.293 0.000) 0.294 4.558 ( 0.028 0.293 0.000) 0.294 4.896 ( -0.928 0.697 0.000) 1.160 4.896 ( 0.928 0.697 0.000) 1.160 4.938 ( -1.307 -0.862 0.000) 1.566 4.938 ( 1.307 -0.862 0.000) 1.566 5.102 ( -0.024 -0.060 0.000) 0.064 5.102 ( 0.024 -0.060 0.000) 0.064 5.144 ( -1.704 -1.452 0.000) 2.239 5.144 ( 1.704 -1.452 0.000) 2.239 5.171 ( -1.482 2.033 0.000) 2.516 5.171 ( 1.482 2.033 0.000) 2.516 5.257 ( -2.404 -1.610 0.000) 2.893 5.257 ( 2.404 -1.610 0.000) 2.893 ======================= Grid point 12 (6/11) ======================= q-point: ( 0.25 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.496 ( 3.080 -6.827 0.000) 7.490 0.496 ( 3.080 6.827 0.000) 7.490 0.505 ( 3.363 -8.320 0.000) 8.975 0.505 ( 3.363 8.320 0.000) 8.975 0.664 ( -1.192 -1.036 0.000) 1.580 0.664 ( -1.192 1.036 0.000) 1.580 0.669 ( 1.168 -2.065 0.000) 2.372 0.669 ( 1.168 2.065 0.000) 2.372 0.723 ( -2.263 -3.273 0.000) 3.979 0.723 ( -2.263 3.273 0.000) 3.979 0.742 ( -3.286 -1.282 0.000) 3.528 0.742 ( -3.286 1.282 0.000) 3.528 0.762 ( -0.552 -2.386 0.000) 2.449 0.762 ( -0.552 2.386 0.000) 2.449 0.833 ( -2.224 -0.775 0.000) 2.355 0.833 ( -2.224 0.775 0.000) 2.355 0.861 ( -1.337 -2.518 0.000) 2.851 0.861 ( -1.337 2.518 0.000) 2.851 0.885 ( -0.027 -1.085 0.000) 1.085 0.885 ( -0.027 1.085 0.000) 1.085 0.914 ( -0.246 -1.767 0.000) 1.784 0.914 ( -0.246 1.767 0.000) 1.784 0.940 ( -1.637 -1.184 0.000) 2.020 0.940 ( -1.637 1.184 0.000) 2.020 0.967 ( -2.416 -1.435 0.000) 2.810 0.967 ( -2.416 1.435 0.000) 2.810 0.977 ( -0.312 -1.457 0.000) 1.490 0.977 ( -0.312 1.457 0.000) 1.490 1.026 ( -0.393 -1.436 0.000) 1.488 1.026 ( -0.393 1.436 0.000) 1.488 1.038 ( -1.291 -1.645 0.000) 2.091 1.038 ( -1.291 1.645 0.000) 2.091 1.040 ( 0.656 -2.157 0.000) 2.255 1.040 ( 0.656 2.157 0.000) 2.255 1.106 ( -0.815 -0.754 0.000) 1.111 1.106 ( -0.815 0.754 0.000) 1.111 1.120 ( -0.668 -1.730 0.000) 1.854 1.120 ( -0.668 1.730 0.000) 1.854 1.153 ( -1.400 -1.859 0.000) 2.328 1.153 ( -1.400 1.859 0.000) 2.328 1.158 ( -0.572 -1.417 0.000) 1.528 1.158 ( -0.572 1.417 0.000) 1.528 1.174 ( 2.908 -1.408 0.000) 3.231 1.174 ( 2.908 1.408 0.000) 3.231 1.203 ( 2.354 -2.129 0.000) 3.174 1.203 ( 2.354 2.129 0.000) 3.174 1.252 ( 0.756 -1.877 0.000) 2.024 1.252 ( 0.756 1.877 0.000) 2.024 1.265 ( 2.033 -2.153 0.000) 2.961 1.265 ( 2.033 2.153 0.000) 2.961 1.290 ( 0.496 -2.776 0.000) 2.819 1.290 ( 0.496 2.776 0.000) 2.819 1.292 ( -0.828 -1.187 0.000) 1.447 1.292 ( -0.828 1.187 0.000) 1.447 1.371 ( 2.842 -1.629 0.000) 3.276 1.371 ( 2.842 1.629 0.000) 3.276 1.380 ( 0.187 -2.398 0.000) 2.405 1.380 ( 0.187 2.398 0.000) 2.405 1.482 ( -3.480 -1.014 0.000) 3.625 1.482 ( -3.480 1.014 0.000) 3.625 1.511 ( 0.898 -1.982 0.000) 2.176 1.511 ( 0.898 1.982 0.000) 2.176 1.567 ( -0.394 -6.896 0.000) 6.907 1.567 ( -0.394 6.896 0.000) 6.907 1.591 ( -5.229 -3.926 0.000) 6.539 1.591 ( -5.229 3.926 0.000) 6.539 1.657 ( 0.493 -2.609 0.000) 2.655 1.657 ( 0.493 2.609 0.000) 2.655 1.729 ( 1.656 -3.281 0.000) 3.675 1.729 ( 1.656 3.281 0.000) 3.675 1.741 ( 1.346 -1.885 0.000) 2.316 1.741 ( 1.346 1.885 0.000) 2.316 1.804 ( 1.301 -1.483 0.000) 1.973 1.804 ( 1.301 1.483 0.000) 1.973 1.836 ( -1.151 -1.493 0.000) 1.885 1.836 ( -1.151 1.493 0.000) 1.885 1.887 ( -0.431 -1.786 0.000) 1.838 1.887 ( -0.431 1.786 0.000) 1.838 1.902 ( -0.652 -1.343 0.000) 1.493 1.902 ( -0.652 1.343 0.000) 1.493 1.933 ( 0.798 -1.758 0.000) 1.930 1.933 ( 0.798 1.758 0.000) 1.930 1.979 ( -0.484 -0.712 0.000) 0.861 1.979 ( -0.484 0.712 0.000) 0.861 2.002 ( 0.754 -1.307 0.000) 1.509 2.002 ( 0.754 1.307 0.000) 1.509 2.035 ( -1.110 -1.473 0.000) 1.844 2.035 ( -1.110 1.473 0.000) 1.844 2.056 ( -0.238 -2.497 0.000) 2.509 2.056 ( -0.238 2.497 0.000) 2.509 2.059 ( 3.810 -1.222 0.000) 4.001 2.059 ( 3.810 1.222 0.000) 4.001 2.103 ( -2.943 -0.536 0.000) 2.991 2.103 ( -2.943 0.536 0.000) 2.991 2.108 ( -1.624 -2.077 0.000) 2.637 2.108 ( -1.624 2.077 0.000) 2.637 2.114 ( -0.148 -2.602 0.000) 2.607 2.114 ( -0.148 2.602 0.000) 2.607 2.154 ( 0.705 -0.909 0.000) 1.150 2.154 ( 0.705 0.909 0.000) 1.150 2.182 ( 2.072 -0.993 0.000) 2.298 2.182 ( 2.072 0.993 0.000) 2.298 2.190 ( 0.047 -1.008 0.000) 1.009 2.190 ( 0.047 1.008 0.000) 1.009 2.203 ( -0.644 -0.701 0.000) 0.952 2.203 ( -0.644 0.701 0.000) 0.952 2.236 ( -1.236 -1.978 0.000) 2.332 2.236 ( -1.236 1.978 0.000) 2.332 2.269 ( 0.739 -0.306 0.000) 0.800 2.269 ( 0.739 0.306 0.000) 0.800 2.321 ( 0.684 -0.880 0.000) 1.115 2.321 ( 0.684 0.880 0.000) 1.115 2.414 ( 0.415 -2.701 0.000) 2.733 2.414 ( 0.415 2.701 0.000) 2.733 2.429 ( -1.080 -1.567 0.000) 1.903 2.429 ( -1.080 1.567 0.000) 1.903 2.442 ( -0.758 -0.741 0.000) 1.060 2.442 ( -0.758 0.741 0.000) 1.060 2.446 ( -0.511 -2.828 0.000) 2.874 2.446 ( -0.511 2.828 0.000) 2.874 2.476 ( 2.716 -0.798 0.000) 2.831 2.476 ( 2.716 0.798 0.000) 2.831 2.534 ( -0.835 -0.620 0.000) 1.040 2.534 ( -0.835 0.620 0.000) 1.040 2.537 ( 0.203 -1.163 0.000) 1.180 2.537 ( 0.203 1.163 0.000) 1.180 2.574 ( 0.249 -0.979 0.000) 1.010 2.574 ( 0.249 0.979 0.000) 1.010 2.598 ( 2.992 -0.778 0.000) 3.092 2.598 ( 2.992 0.778 0.000) 3.092 2.659 ( 0.219 -1.273 0.000) 1.292 2.659 ( 0.219 1.273 0.000) 1.292 2.661 ( 2.132 -1.023 0.000) 2.365 2.661 ( 2.132 1.023 0.000) 2.365 2.724 ( 0.084 -1.813 0.000) 1.815 2.724 ( 0.084 1.813 0.000) 1.815 2.752 ( -0.040 -0.480 0.000) 0.481 2.752 ( -0.040 0.480 0.000) 0.481 2.755 ( -0.417 -1.220 0.000) 1.289 2.755 ( -0.417 1.220 0.000) 1.289 2.866 ( 3.352 -2.323 0.000) 4.078 2.866 ( 3.352 2.323 0.000) 4.078 2.870 ( -0.180 -2.786 0.000) 2.792 2.870 ( -0.180 2.786 0.000) 2.792 2.902 ( 1.821 -1.604 0.000) 2.427 2.902 ( 1.821 1.604 0.000) 2.427 2.936 ( 0.134 -2.503 0.000) 2.507 2.936 ( 0.134 2.503 0.000) 2.507 3.022 ( -1.460 -1.631 0.000) 2.189 3.022 ( -1.460 1.631 0.000) 2.189 3.033 ( -0.353 -3.010 0.000) 3.031 3.033 ( -0.353 3.010 0.000) 3.031 3.069 ( 0.455 -0.421 0.000) 0.620 3.069 ( 0.455 0.421 0.000) 0.620 3.123 ( 0.627 -4.143 0.000) 4.190 3.123 ( 0.627 4.143 0.000) 4.190 3.163 ( -2.207 -0.834 0.000) 2.359 3.163 ( -2.207 0.834 0.000) 2.359 3.191 ( -1.336 -2.189 0.000) 2.564 3.191 ( -1.336 2.189 0.000) 2.564 3.313 ( 0.786 -1.118 0.000) 1.367 3.313 ( 0.786 1.118 0.000) 1.367 3.317 ( 0.959 -1.281 0.000) 1.601 3.317 ( 0.959 1.281 0.000) 1.601 3.385 ( -2.046 -1.437 0.000) 2.500 3.385 ( -2.046 1.437 0.000) 2.500 3.402 ( -1.426 -1.723 0.000) 2.237 3.402 ( -1.426 1.723 0.000) 2.237 3.487 ( 0.504 -1.337 0.000) 1.428 3.487 ( 0.504 1.337 0.000) 1.428 3.521 ( -0.331 -1.210 0.000) 1.255 3.521 ( -0.331 1.210 0.000) 1.255 3.521 ( 1.503 -1.130 0.000) 1.881 3.521 ( 1.503 1.130 0.000) 1.881 3.581 ( -1.933 -1.440 0.000) 2.410 3.581 ( -1.933 1.440 0.000) 2.410 4.554 ( 0.468 -0.263 0.000) 0.537 4.554 ( 0.468 0.263 0.000) 0.537 4.558 ( 0.294 -0.027 0.000) 0.296 4.558 ( 0.294 0.027 0.000) 0.296 4.897 ( 0.732 -0.988 0.000) 1.229 4.897 ( 0.732 0.988 0.000) 1.229 4.936 ( -0.893 -1.367 0.000) 1.633 4.936 ( -0.893 1.367 0.000) 1.633 5.108 ( -0.013 -0.433 0.000) 0.433 5.108 ( -0.013 0.433 0.000) 0.433 5.133 ( -0.893 -1.713 0.000) 1.932 5.133 ( -0.893 1.713 0.000) 1.932 5.179 ( 1.490 -2.059 0.000) 2.542 5.179 ( 1.490 2.059 0.000) 2.542 5.256 ( -1.677 -2.663 0.000) 3.147 5.256 ( -1.677 2.663 0.000) 3.147 ======================= Grid point 14 (7/11) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.546 ( -0.983 -2.240 0.000) 2.446 0.546 ( 0.983 -2.240 0.000) 2.446 0.546 ( -0.983 2.240 0.000) 2.446 0.546 ( 0.983 2.240 0.000) 2.446 0.653 ( -1.772 -1.145 0.000) 2.110 0.653 ( 1.772 -1.145 0.000) 2.110 0.653 ( -1.772 1.145 0.000) 2.110 0.653 ( 1.772 1.145 0.000) 2.110 0.698 ( -0.013 -3.201 0.000) 3.202 0.698 ( 0.013 -3.201 0.000) 3.202 0.698 ( -0.013 3.201 0.000) 3.202 0.698 ( 0.013 3.201 0.000) 3.202 0.778 ( -2.203 -1.570 0.000) 2.706 0.778 ( 2.203 -1.570 0.000) 2.706 0.778 ( -2.203 1.570 0.000) 2.706 0.778 ( 2.203 1.570 0.000) 2.706 0.872 ( -1.885 -2.098 0.000) 2.820 0.872 ( 1.885 -2.098 0.000) 2.820 0.872 ( -1.885 2.098 0.000) 2.820 0.872 ( 1.885 2.098 0.000) 2.820 0.912 ( -0.323 -2.120 0.000) 2.145 0.912 ( 0.323 -2.120 0.000) 2.145 0.912 ( -0.323 2.120 0.000) 2.145 0.912 ( 0.323 2.120 0.000) 2.145 0.945 ( -0.883 -0.195 0.000) 0.904 0.945 ( -0.883 0.195 0.000) 0.904 0.945 ( 0.883 -0.195 0.000) 0.904 0.945 ( 0.883 0.195 0.000) 0.904 1.013 ( -0.794 -1.588 0.000) 1.776 1.013 ( 0.794 -1.588 0.000) 1.776 1.013 ( -0.794 1.588 0.000) 1.776 1.013 ( 0.794 1.588 0.000) 1.776 1.076 ( -1.994 -2.056 0.000) 2.864 1.076 ( 1.994 -2.056 0.000) 2.864 1.076 ( -1.994 2.056 0.000) 2.864 1.076 ( 1.994 2.056 0.000) 2.864 1.128 ( -0.846 -1.525 0.000) 1.743 1.128 ( 0.846 -1.525 0.000) 1.743 1.128 ( -0.846 1.525 0.000) 1.743 1.128 ( 0.846 1.525 0.000) 1.743 1.193 ( -1.659 -1.511 0.000) 2.244 1.193 ( 1.659 -1.511 0.000) 2.244 1.193 ( -1.659 1.511 0.000) 2.244 1.193 ( 1.659 1.511 0.000) 2.244 1.229 ( -1.388 -0.269 0.000) 1.414 1.229 ( -1.388 0.269 0.000) 1.414 1.229 ( 1.388 -0.269 0.000) 1.414 1.229 ( 1.388 0.269 0.000) 1.414 1.288 ( -0.604 -0.516 0.000) 0.794 1.288 ( 0.604 -0.516 0.000) 0.794 1.288 ( -0.604 0.516 0.000) 0.794 1.288 ( 0.604 0.516 0.000) 0.794 1.364 ( -3.670 -2.075 0.000) 4.216 1.364 ( 3.670 -2.075 0.000) 4.216 1.364 ( -3.670 2.075 0.000) 4.216 1.364 ( 3.670 2.075 0.000) 4.216 1.451 ( -2.675 -3.546 0.000) 4.442 1.451 ( 2.675 -3.546 0.000) 4.442 1.451 ( -2.675 3.546 0.000) 4.442 1.451 ( 2.675 3.546 0.000) 4.442 1.481 ( -0.559 -1.305 0.000) 1.419 1.481 ( 0.559 -1.305 0.000) 1.419 1.481 ( -0.559 1.305 0.000) 1.419 1.481 ( 0.559 1.305 0.000) 1.419 1.621 ( -3.870 -2.475 0.000) 4.594 1.621 ( 3.870 -2.475 0.000) 4.594 1.621 ( -3.870 2.475 0.000) 4.594 1.621 ( 3.870 2.475 0.000) 4.594 1.784 ( -1.360 -3.929 0.000) 4.158 1.784 ( 1.360 -3.929 0.000) 4.158 1.784 ( -1.360 3.929 0.000) 4.158 1.784 ( 1.360 3.929 0.000) 4.158 1.798 ( -1.788 -2.670 0.000) 3.214 1.798 ( 1.788 -2.670 0.000) 3.214 1.798 ( -1.788 2.670 0.000) 3.214 1.798 ( 1.788 2.670 0.000) 3.214 1.874 ( -1.245 -1.837 0.000) 2.219 1.874 ( 1.245 -1.837 0.000) 2.219 1.874 ( -1.245 1.837 0.000) 2.219 1.874 ( 1.245 1.837 0.000) 2.219 1.968 ( -0.606 -1.159 0.000) 1.308 1.968 ( 0.606 -1.159 0.000) 1.308 1.968 ( -0.606 1.159 0.000) 1.308 1.968 ( 0.606 1.159 0.000) 1.308 2.012 ( -0.877 -0.546 0.000) 1.033 2.012 ( 0.877 -0.546 0.000) 1.033 2.012 ( -0.877 0.546 0.000) 1.033 2.012 ( 0.877 0.546 0.000) 1.033 2.050 ( -0.610 -1.759 0.000) 1.862 2.050 ( 0.610 -1.759 0.000) 1.862 2.050 ( -0.610 1.759 0.000) 1.862 2.050 ( 0.610 1.759 0.000) 1.862 2.094 ( -0.103 -2.174 0.000) 2.176 2.094 ( 0.103 -2.174 0.000) 2.176 2.094 ( -0.103 2.174 0.000) 2.176 2.094 ( 0.103 2.174 0.000) 2.176 2.151 ( -1.331 -2.275 0.000) 2.636 2.151 ( 1.331 -2.275 0.000) 2.636 2.151 ( -1.331 2.275 0.000) 2.636 2.151 ( 1.331 2.275 0.000) 2.636 2.183 ( -0.458 -1.298 0.000) 1.376 2.183 ( 0.458 -1.298 0.000) 1.376 2.183 ( -0.458 1.298 0.000) 1.376 2.183 ( 0.458 1.298 0.000) 1.376 2.223 ( -0.571 -0.822 0.000) 1.001 2.223 ( 0.571 -0.822 0.000) 1.001 2.223 ( -0.571 0.822 0.000) 1.001 2.223 ( 0.571 0.822 0.000) 1.001 2.307 ( -2.001 -1.086 0.000) 2.277 2.307 ( 2.001 -1.086 0.000) 2.277 2.307 ( -2.001 1.086 0.000) 2.277 2.307 ( 2.001 1.086 0.000) 2.277 2.414 ( -0.263 -0.487 0.000) 0.554 2.414 ( 0.263 -0.487 0.000) 0.554 2.414 ( -0.263 0.487 0.000) 0.554 2.414 ( 0.263 0.487 0.000) 0.554 2.440 ( -0.204 -2.507 0.000) 2.515 2.440 ( 0.204 -2.507 0.000) 2.515 2.440 ( -0.204 2.507 0.000) 2.515 2.440 ( 0.204 2.507 0.000) 2.515 2.516 ( -1.141 -1.220 0.000) 1.671 2.516 ( 1.141 -1.220 0.000) 1.671 2.516 ( -1.141 1.220 0.000) 1.671 2.516 ( 1.141 1.220 0.000) 1.671 2.551 ( -1.512 -0.419 0.000) 1.569 2.551 ( -1.512 0.419 0.000) 1.569 2.551 ( 1.512 -0.419 0.000) 1.569 2.551 ( 1.512 0.419 0.000) 1.569 2.652 ( -1.596 -2.099 0.000) 2.637 2.652 ( 1.596 -2.099 0.000) 2.637 2.652 ( -1.596 2.099 0.000) 2.637 2.652 ( 1.596 2.099 0.000) 2.637 2.710 ( -2.254 -2.525 0.000) 3.385 2.710 ( 2.254 -2.525 0.000) 3.385 2.710 ( -2.254 2.525 0.000) 3.385 2.710 ( 2.254 2.525 0.000) 3.385 2.741 ( -0.369 -0.958 0.000) 1.026 2.741 ( 0.369 -0.958 0.000) 1.026 2.741 ( -0.369 0.958 0.000) 1.026 2.741 ( 0.369 0.958 0.000) 1.026 2.890 ( -1.056 -1.239 0.000) 1.628 2.890 ( 1.056 -1.239 0.000) 1.628 2.890 ( -1.056 1.239 0.000) 1.628 2.890 ( 1.056 1.239 0.000) 1.628 2.941 ( -0.572 -0.724 0.000) 0.923 2.941 ( 0.572 -0.724 0.000) 0.923 2.941 ( -0.572 0.724 0.000) 0.923 2.941 ( 0.572 0.724 0.000) 0.923 3.009 ( -0.919 -3.271 0.000) 3.397 3.009 ( 0.919 -3.271 0.000) 3.397 3.009 ( -0.919 3.271 0.000) 3.397 3.009 ( 0.919 3.271 0.000) 3.397 3.099 ( -2.647 -1.439 0.000) 3.013 3.099 ( 2.647 -1.439 0.000) 3.013 3.099 ( -2.647 1.439 0.000) 3.013 3.099 ( 2.647 1.439 0.000) 3.013 3.158 ( -1.669 -3.331 0.000) 3.726 3.158 ( 1.669 -3.331 0.000) 3.726 3.158 ( -1.669 3.331 0.000) 3.726 3.158 ( 1.669 3.331 0.000) 3.726 3.336 ( -1.163 -1.162 0.000) 1.644 3.336 ( 1.163 -1.162 0.000) 1.644 3.336 ( -1.163 1.162 0.000) 1.644 3.336 ( 1.163 1.162 0.000) 1.644 3.364 ( -1.820 -2.178 0.000) 2.839 3.364 ( 1.820 -2.178 0.000) 2.839 3.364 ( -1.820 2.178 0.000) 2.839 3.364 ( 1.820 2.178 0.000) 2.839 3.505 ( -1.149 -0.327 0.000) 1.194 3.505 ( -1.149 0.327 0.000) 1.194 3.505 ( 1.149 -0.327 0.000) 1.194 3.505 ( 1.149 0.327 0.000) 1.194 3.547 ( -1.211 -0.465 0.000) 1.297 3.547 ( -1.211 0.465 0.000) 1.297 3.547 ( 1.211 -0.465 0.000) 1.297 3.547 ( 1.211 0.465 0.000) 1.297 4.561 ( -0.121 -0.118 0.000) 0.169 4.561 ( 0.121 -0.118 0.000) 0.169 4.561 ( -0.121 0.118 0.000) 0.169 4.561 ( 0.121 0.118 0.000) 0.169 4.916 ( -1.047 -1.150 0.000) 1.555 4.916 ( 1.047 -1.150 0.000) 1.555 4.916 ( -1.047 1.150 0.000) 1.555 4.916 ( 1.047 1.150 0.000) 1.555 5.115 ( -0.732 -1.208 0.000) 1.412 5.115 ( 0.732 -1.208 0.000) 1.412 5.115 ( -0.732 1.208 0.000) 1.412 5.115 ( 0.732 1.208 0.000) 1.412 5.216 ( -2.051 -2.289 0.000) 3.074 5.216 ( 2.051 -2.289 0.000) 3.074 5.216 ( -2.051 2.289 0.000) 3.074 5.216 ( 2.051 2.289 0.000) 3.074 ======================= Grid point 31 (8/11) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.394 ( 4.978 4.978 4.978) 8.621 0.394 ( 4.978 4.978 4.978) 8.621 0.604 ( -1.434 -1.434 -1.434) 2.483 0.604 ( -1.434 -1.434 -1.434) 2.483 0.643 ( -0.796 -0.796 -0.796) 1.379 0.643 ( -0.796 -0.796 -0.796) 1.379 0.646 ( 5.468 5.468 5.468) 9.471 0.697 ( -0.021 -0.021 -0.021) 0.036 0.701 ( -2.053 -2.053 -2.053) 3.556 0.701 ( -2.053 -2.053 -2.053) 3.556 0.714 ( -1.806 -1.806 -1.806) 3.128 0.755 ( -1.458 -1.458 -1.458) 2.525 0.755 ( -1.458 -1.458 -1.458) 2.525 0.825 ( -0.352 -0.352 -0.352) 0.610 0.831 ( -1.203 -1.203 -1.203) 2.084 0.831 ( -1.203 -1.203 -1.203) 2.084 0.848 ( -2.821 -2.821 -2.821) 4.887 0.856 ( -2.564 -2.564 -2.564) 4.440 0.856 ( -2.564 -2.564 -2.564) 4.440 0.891 ( -0.779 -0.779 -0.779) 1.349 0.907 ( 0.542 0.542 0.542) 0.939 0.907 ( 0.542 0.542 0.542) 0.939 0.947 ( -0.728 -0.728 -0.728) 1.260 0.969 ( -0.128 -0.128 -0.128) 0.221 0.969 ( -0.128 -0.128 -0.128) 0.221 0.983 ( -1.243 -1.243 -1.243) 2.153 0.991 ( -0.360 -0.360 -0.360) 0.624 0.991 ( -0.360 -0.360 -0.360) 0.624 0.999 ( -1.039 -1.039 -1.039) 1.800 1.020 ( 0.972 0.972 0.972) 1.683 1.020 ( 0.972 0.972 0.972) 1.683 1.056 ( 0.033 0.033 0.033) 0.057 1.060 ( -0.172 -0.172 -0.172) 0.299 1.060 ( -0.172 -0.172 -0.172) 0.299 1.092 ( 0.296 0.296 0.296) 0.512 1.103 ( -0.615 -0.615 -0.615) 1.065 1.113 ( 0.817 0.817 0.817) 1.416 1.113 ( 0.817 0.817 0.817) 1.416 1.144 ( -1.170 -1.170 -1.170) 2.027 1.144 ( -1.170 -1.170 -1.170) 2.027 1.162 ( -0.882 -0.882 -0.882) 1.527 1.180 ( 0.855 0.855 0.855) 1.481 1.199 ( -0.068 -0.068 -0.068) 0.118 1.199 ( -0.068 -0.068 -0.068) 0.118 1.209 ( 1.119 1.119 1.119) 1.938 1.214 ( -0.677 -0.677 -0.677) 1.172 1.214 ( -0.677 -0.677 -0.677) 1.172 1.234 ( 0.696 0.696 0.696) 1.205 1.234 ( 0.696 0.696 0.696) 1.205 1.263 ( 0.315 0.315 0.315) 0.546 1.271 ( 0.240 0.240 0.240) 0.415 1.271 ( 0.240 0.240 0.240) 0.415 1.307 ( 1.674 1.674 1.674) 2.899 1.307 ( 1.674 1.674 1.674) 2.899 1.312 ( -0.156 -0.156 -0.156) 0.270 1.418 ( -0.882 -0.882 -0.882) 1.527 1.419 ( 0.682 0.682 0.682) 1.181 1.419 ( 0.682 0.682 0.682) 1.181 1.469 ( -0.757 -0.757 -0.757) 1.312 1.469 ( -0.757 -0.757 -0.757) 1.312 1.470 ( -1.079 -1.079 -1.079) 1.869 1.496 ( -1.801 -1.801 -1.801) 3.119 1.529 ( -0.064 -0.064 -0.064) 0.110 1.529 ( -0.064 -0.064 -0.064) 0.110 1.551 ( -0.628 -0.628 -0.628) 1.088 1.655 ( 0.304 0.304 0.304) 0.526 1.655 ( 0.304 0.304 0.304) 0.526 1.670 ( -0.988 -0.988 -0.988) 1.710 1.725 ( 0.115 0.115 0.115) 0.199 1.725 ( 0.115 0.115 0.115) 0.199 1.770 ( 0.800 0.800 0.800) 1.386 1.787 ( 0.103 0.103 0.103) 0.179 1.811 ( -0.477 -0.477 -0.477) 0.827 1.811 ( -0.477 -0.477 -0.477) 0.827 1.831 ( 0.526 0.526 0.526) 0.910 1.853 ( -0.069 -0.069 -0.069) 0.119 1.853 ( -0.069 -0.069 -0.069) 0.119 1.883 ( -0.126 -0.126 -0.126) 0.218 1.883 ( -0.126 -0.126 -0.126) 0.218 1.889 ( 1.812 1.812 1.812) 3.139 1.947 ( -0.128 -0.128 -0.128) 0.223 1.961 ( -0.421 -0.421 -0.421) 0.729 1.961 ( -0.421 -0.421 -0.421) 0.729 1.969 ( 0.261 0.261 0.261) 0.451 1.998 ( 0.543 0.543 0.543) 0.941 1.998 ( 0.543 0.543 0.543) 0.941 2.026 ( 0.171 0.171 0.171) 0.297 2.026 ( 0.171 0.171 0.171) 0.297 2.035 ( -0.685 -0.685 -0.685) 1.186 2.049 ( -1.058 -1.058 -1.058) 1.833 2.049 ( -1.058 -1.058 -1.058) 1.833 2.072 ( 1.517 1.517 1.517) 2.628 2.072 ( 1.517 1.517 1.517) 2.628 2.080 ( -2.250 -2.250 -2.250) 3.897 2.097 ( 0.245 0.245 0.245) 0.424 2.097 ( 0.245 0.245 0.245) 0.424 2.140 ( -0.579 -0.579 -0.579) 1.004 2.140 ( -0.579 -0.579 -0.579) 1.004 2.164 ( 1.241 1.241 1.241) 2.149 2.176 ( 0.292 0.292 0.292) 0.506 2.176 ( 0.292 0.292 0.292) 0.506 2.179 ( -0.589 -0.589 -0.589) 1.020 2.198 ( 0.201 0.201 0.201) 0.349 2.219 ( 0.795 0.795 0.795) 1.378 2.219 ( 0.795 0.795 0.795) 1.378 2.248 ( 0.399 0.399 0.399) 0.691 2.252 ( -0.055 -0.055 -0.055) 0.096 2.252 ( -0.055 -0.055 -0.055) 0.096 2.258 ( 1.116 1.116 1.116) 1.933 2.272 ( 0.894 0.894 0.894) 1.548 2.278 ( -0.271 -0.271 -0.271) 0.470 2.278 ( -0.271 -0.271 -0.271) 0.470 2.381 ( 0.838 0.838 0.838) 1.452 2.381 ( 0.838 0.838 0.838) 1.452 2.418 ( -1.431 -1.431 -1.431) 2.478 2.439 ( 0.029 0.029 0.029) 0.050 2.439 ( 0.029 0.029 0.029) 0.050 2.458 ( -0.551 -0.551 -0.551) 0.955 2.458 ( -0.551 -0.551 -0.551) 0.955 2.461 ( -0.111 -0.111 -0.111) 0.192 2.506 ( 0.759 0.759 0.759) 1.315 2.506 ( 0.759 0.759 0.759) 1.315 2.512 ( 0.272 0.272 0.272) 0.471 2.530 ( -0.387 -0.387 -0.387) 0.670 2.547 ( -0.023 -0.023 -0.023) 0.039 2.547 ( -0.023 -0.023 -0.023) 0.039 2.589 ( 0.328 0.328 0.328) 0.568 2.589 ( 0.328 0.328 0.328) 0.568 2.597 ( 1.799 1.799 1.799) 3.117 2.619 ( -0.113 -0.113 -0.113) 0.195 2.619 ( -0.113 -0.113 -0.113) 0.195 2.631 ( 0.961 0.961 0.961) 1.664 2.658 ( 0.163 0.163 0.163) 0.282 2.701 ( 1.573 1.573 1.573) 2.724 2.703 ( -0.233 -0.233 -0.233) 0.404 2.703 ( -0.233 -0.233 -0.233) 0.404 2.724 ( -1.338 -1.338 -1.338) 2.317 2.775 ( 2.395 2.395 2.395) 4.148 2.775 ( 2.395 2.395 2.395) 4.148 2.782 ( 0.043 0.043 0.043) 0.074 2.841 ( 1.309 1.309 1.309) 2.268 2.841 ( 1.309 1.309 1.309) 2.268 2.885 ( 0.712 0.712 0.712) 1.233 2.889 ( 1.333 1.333 1.333) 2.309 2.889 ( 1.333 1.333 1.333) 2.309 2.942 ( 1.528 1.528 1.528) 2.647 2.942 ( 1.528 1.528 1.528) 2.647 2.943 ( 0.569 0.569 0.569) 0.985 3.012 ( 0.030 0.030 0.030) 0.051 3.013 ( -0.772 -0.772 -0.772) 1.337 3.013 ( -0.772 -0.772 -0.772) 1.337 3.053 ( -0.760 -0.760 -0.760) 1.317 3.053 ( -0.760 -0.760 -0.760) 1.317 3.056 ( 0.220 0.220 0.220) 0.380 3.091 ( 0.712 0.712 0.712) 1.233 3.148 ( -0.673 -0.673 -0.673) 1.166 3.163 ( -2.095 -2.095 -2.095) 3.629 3.163 ( -2.095 -2.095 -2.095) 3.629 3.214 ( -0.676 -0.676 -0.676) 1.172 3.214 ( -0.676 -0.676 -0.676) 1.172 3.288 ( 0.074 0.074 0.074) 0.128 3.311 ( 0.269 0.269 0.269) 0.466 3.311 ( 0.269 0.269 0.269) 0.466 3.345 ( -0.387 -0.387 -0.387) 0.670 3.345 ( -0.387 -0.387 -0.387) 0.670 3.345 ( -1.367 -1.367 -1.367) 2.367 3.427 ( 0.610 0.610 0.610) 1.056 3.427 ( 0.610 0.610 0.610) 1.056 3.436 ( -1.296 -1.296 -1.296) 2.245 3.496 ( -0.034 -0.034 -0.034) 0.058 3.496 ( -0.034 -0.034 -0.034) 0.058 3.513 ( -2.461 -2.461 -2.461) 4.263 3.557 ( 0.138 0.138 0.138) 0.239 3.557 ( 0.138 0.138 0.138) 0.239 3.561 ( 0.125 0.125 0.125) 0.216 3.620 ( -0.910 -0.910 -0.910) 1.576 4.551 ( 0.555 0.555 0.555) 0.962 4.558 ( 0.323 0.323 0.323) 0.559 4.558 ( 0.319 0.319 0.319) 0.553 4.558 ( 0.319 0.319 0.319) 0.553 4.884 ( 0.570 0.570 0.570) 0.987 4.912 ( -0.035 -0.035 -0.035) 0.060 4.912 ( -0.035 -0.035 -0.035) 0.060 4.951 ( -0.996 -0.996 -0.996) 1.725 5.098 ( -0.266 -0.266 -0.266) 0.461 5.098 ( -0.266 -0.266 -0.266) 0.461 5.126 ( -0.288 -0.288 -0.288) 0.498 5.126 ( -0.288 -0.288 -0.288) 0.498 5.199 ( 0.759 0.759 0.759) 1.315 5.204 ( 0.003 0.003 0.003) 0.006 5.204 ( 0.003 0.003 0.003) 0.006 5.291 ( -1.539 -1.539 -1.539) 2.666 ======================= Grid point 32 (9/11) ======================= q-point: (-0.50 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.500 ( -4.529 1.567 3.309) 5.824 0.500 ( 4.529 1.567 3.309) 5.824 0.530 ( -5.469 2.138 1.246) 6.003 0.530 ( 5.469 2.138 1.246) 6.003 0.635 ( -2.295 -0.787 -1.847) 3.049 0.635 ( 2.295 -0.787 -1.847) 3.049 0.685 ( -1.611 -1.958 -0.248) 2.548 0.685 ( 1.611 -1.958 -0.248) 2.548 0.701 ( -1.803 -1.283 0.436) 2.256 0.701 ( 1.803 -1.283 0.436) 2.256 0.722 ( -2.191 -1.108 -2.927) 3.821 0.722 ( 2.191 -1.108 -2.927) 3.821 0.752 ( -3.810 -1.353 -2.725) 4.876 0.752 ( 3.810 -1.353 -2.725) 4.876 0.807 ( -0.333 -1.225 -2.249) 2.583 0.807 ( 0.333 -1.225 -2.249) 2.583 0.836 ( -0.478 -3.103 -0.860) 3.255 0.836 ( 0.478 -3.103 -0.860) 3.255 0.854 ( -1.367 -1.595 -3.065) 3.716 0.854 ( 1.367 -1.595 -3.065) 3.716 0.922 ( -1.260 0.868 0.597) 1.643 0.922 ( 1.260 0.868 0.597) 1.643 0.945 ( -0.672 -1.576 0.814) 1.897 0.945 ( 0.672 -1.576 0.814) 1.897 0.960 ( -0.456 0.199 -0.568) 0.755 0.960 ( 0.456 0.199 -0.568) 0.755 0.987 ( -0.943 -0.596 -0.394) 1.183 0.987 ( 0.943 -0.596 -0.394) 1.183 1.015 ( -0.223 -0.497 1.172) 1.292 1.015 ( 0.223 -0.497 1.172) 1.292 1.031 ( -0.199 2.661 0.003) 2.669 1.031 ( 0.199 2.661 0.003) 2.669 1.063 ( -1.570 -0.415 -0.151) 1.631 1.063 ( 1.570 -0.415 -0.151) 1.631 1.109 ( -1.200 -1.431 -0.477) 1.928 1.109 ( 1.200 -1.431 -0.477) 1.928 1.122 ( -1.015 -1.260 -0.731) 1.776 1.122 ( 1.015 -1.260 -0.731) 1.776 1.146 ( -1.396 2.117 -1.632) 3.016 1.146 ( 1.396 2.117 -1.632) 3.016 1.157 ( -0.981 -1.260 1.523) 2.207 1.157 ( 0.981 -1.260 1.523) 2.207 1.170 ( -2.256 -0.148 -0.424) 2.300 1.170 ( 2.256 -0.148 -0.424) 2.300 1.223 ( -0.935 -0.197 0.401) 1.036 1.223 ( 0.935 -0.197 0.401) 1.036 1.239 ( -0.440 1.672 -0.098) 1.731 1.239 ( 0.440 1.672 -0.098) 1.731 1.263 ( -0.443 -1.115 0.179) 1.213 1.263 ( 0.443 -1.115 0.179) 1.213 1.276 ( -1.315 -0.257 -0.209) 1.356 1.276 ( 1.315 -0.257 -0.209) 1.356 1.320 ( -0.415 3.067 1.421) 3.405 1.320 ( 0.415 3.067 1.421) 3.405 1.362 ( -1.596 0.983 0.994) 2.122 1.362 ( 1.596 0.983 0.994) 2.122 1.404 ( -1.165 1.286 -0.068) 1.737 1.404 ( 1.165 1.286 -0.068) 1.737 1.457 ( -0.659 -1.319 0.460) 1.544 1.457 ( 0.659 -1.319 0.460) 1.544 1.497 ( -1.579 -0.412 0.763) 1.802 1.497 ( 1.579 -0.412 0.763) 1.802 1.543 ( -1.862 -2.309 -1.489) 3.319 1.543 ( 1.862 -2.309 -1.489) 3.319 1.596 ( -3.766 0.245 -1.193) 3.958 1.596 ( 3.766 0.245 -1.193) 3.958 1.673 ( -1.273 0.911 -1.610) 2.246 1.673 ( 1.273 0.911 -1.610) 2.246 1.708 ( -0.162 -1.252 1.319) 1.826 1.708 ( 0.162 -1.252 1.319) 1.826 1.773 ( -0.512 2.527 1.725) 3.102 1.773 ( 0.512 2.527 1.725) 3.102 1.822 ( -1.370 1.036 1.327) 2.170 1.822 ( 1.370 1.036 1.327) 2.170 1.834 ( -1.913 -0.486 -0.420) 2.018 1.834 ( 1.913 -0.486 -0.420) 2.018 1.880 ( -2.183 -0.999 -0.155) 2.406 1.880 ( 2.183 -0.999 -0.155) 2.406 1.891 ( -0.937 -0.656 -0.894) 1.452 1.891 ( 0.937 -0.656 -0.894) 1.452 1.951 ( -1.274 0.377 -0.098) 1.332 1.951 ( 1.274 0.377 -0.098) 1.332 1.960 ( -0.797 0.003 0.080) 0.800 1.960 ( 0.797 0.003 0.080) 0.800 2.007 ( -0.821 -1.807 -0.870) 2.167 2.007 ( 0.821 -1.807 -0.870) 2.167 2.014 ( -1.037 -0.660 -0.650) 1.390 2.014 ( 1.037 -0.660 -0.650) 1.390 2.026 ( -0.428 -0.578 -0.894) 1.147 2.026 ( 0.428 -0.578 -0.894) 1.147 2.053 ( -0.986 -2.000 -1.208) 2.536 2.053 ( 0.986 -2.000 -1.208) 2.536 2.090 ( -0.494 0.890 0.660) 1.212 2.090 ( 0.494 0.890 0.660) 1.212 2.111 ( -0.898 0.931 0.272) 1.321 2.111 ( 0.898 0.931 0.272) 1.321 2.125 ( -0.834 -0.120 0.016) 0.843 2.125 ( 0.834 -0.120 0.016) 0.843 2.169 ( -0.311 -0.231 -0.486) 0.621 2.169 ( 0.311 -0.231 -0.486) 0.621 2.190 ( -0.940 0.627 1.531) 1.903 2.190 ( 0.940 0.627 1.531) 1.903 2.199 ( -1.312 1.198 0.717) 1.916 2.199 ( 1.312 1.198 0.717) 1.916 2.239 ( -1.223 1.383 0.275) 1.866 2.239 ( 1.223 1.383 0.275) 1.866 2.255 ( -0.853 0.974 -0.873) 1.562 2.255 ( 0.853 0.974 -0.873) 1.562 2.278 ( -0.969 1.024 0.747) 1.596 2.278 ( 0.969 1.024 0.747) 1.596 2.288 ( -1.021 -1.122 0.963) 1.796 2.288 ( 1.021 -1.122 0.963) 1.796 2.397 ( -0.551 -0.551 0.574) 0.967 2.397 ( 0.551 -0.551 0.574) 0.967 2.417 ( -1.544 -0.396 -0.094) 1.597 2.417 ( 1.544 -0.396 -0.094) 1.597 2.435 ( -0.473 -0.534 -0.488) 0.864 2.435 ( 0.473 -0.534 -0.488) 0.864 2.467 ( -0.888 0.535 -1.168) 1.562 2.467 ( 0.888 0.535 -1.168) 1.562 2.511 ( -0.482 1.087 1.097) 1.618 2.511 ( 0.482 1.087 1.097) 1.618 2.525 ( -0.170 -0.292 0.490) 0.595 2.525 ( 0.170 -0.292 0.490) 0.595 2.546 ( -0.656 1.960 0.939) 2.270 2.546 ( 0.656 1.960 0.939) 2.270 2.578 ( -1.318 0.535 2.313) 2.716 2.578 ( 1.318 0.535 2.313) 2.716 2.616 ( -0.441 0.712 0.198) 0.861 2.616 ( 0.441 0.712 0.198) 0.861 2.643 ( -0.622 0.201 0.499) 0.822 2.643 ( 0.622 0.201 0.499) 0.822 2.677 ( -1.427 0.001 -0.760) 1.617 2.677 ( 1.427 0.001 -0.760) 1.617 2.705 ( -0.492 -1.632 -1.098) 2.028 2.705 ( 0.492 -1.632 -1.098) 2.028 2.747 ( -2.102 1.530 1.270) 2.893 2.747 ( 2.102 1.530 1.270) 2.893 2.814 ( -0.022 1.210 1.494) 1.923 2.814 ( 0.022 1.210 1.494) 1.923 2.863 ( -0.985 0.866 1.016) 1.659 2.863 ( 0.985 0.866 1.016) 1.659 2.899 ( -2.063 2.337 1.410) 3.422 2.899 ( 2.063 2.337 1.410) 3.422 2.915 ( -2.001 1.544 1.472) 2.925 2.915 ( 2.001 1.544 1.472) 2.925 2.953 ( -2.029 0.744 0.684) 2.267 2.953 ( 2.029 0.744 0.684) 2.267 3.009 ( -2.362 -0.735 -0.140) 2.478 3.009 ( 2.362 -0.735 -0.140) 2.478 3.032 ( -0.837 -0.069 -0.398) 0.929 3.032 ( 0.837 -0.069 -0.398) 0.929 3.073 ( -0.877 0.301 -1.445) 1.717 3.073 ( 0.877 0.301 -1.445) 1.717 3.102 ( -1.670 -1.584 0.857) 2.456 3.102 ( 1.670 -1.584 0.857) 2.456 3.137 ( -0.802 -1.229 -0.996) 1.774 3.137 ( 0.802 -1.229 -0.996) 1.774 3.200 ( -0.837 -0.956 -1.919) 2.301 3.200 ( 0.837 -0.956 -1.919) 2.301 3.299 ( -0.776 0.140 -0.305) 0.846 3.299 ( 0.776 0.140 -0.305) 0.846 3.321 ( -0.831 -0.182 0.863) 1.212 3.321 ( 0.831 -0.182 0.863) 1.212 3.351 ( -1.083 -1.304 -1.700) 2.401 3.351 ( 1.083 -1.304 -1.700) 2.401 3.423 ( -1.366 -0.276 -0.189) 1.407 3.423 ( 1.366 -0.276 -0.189) 1.407 3.456 ( -1.561 -1.430 -1.192) 2.429 3.456 ( 1.561 -1.430 -1.192) 2.429 3.494 ( -0.489 -1.305 -1.599) 2.121 3.494 ( 0.489 -1.305 -1.599) 2.121 3.556 ( -0.147 1.599 1.660) 2.309 3.556 ( 0.147 1.599 1.660) 2.309 3.589 ( -1.803 0.358 0.310) 1.864 3.589 ( 1.803 0.358 0.310) 1.864 4.560 ( -0.197 0.448 0.446) 0.662 4.560 ( 0.197 0.448 0.446) 0.662 4.563 ( -0.007 0.321 0.323) 0.456 4.563 ( 0.007 0.321 0.323) 0.456 4.899 ( -0.812 0.267 0.305) 0.907 4.899 ( 0.812 0.267 0.305) 0.907 4.928 ( -1.121 -0.771 -0.837) 1.597 4.928 ( 1.121 -0.771 -0.837) 1.597 5.097 ( -0.100 -0.487 -0.291) 0.576 5.097 ( 0.100 -0.487 -0.291) 0.576 5.121 ( -0.381 -1.153 -1.407) 1.858 5.121 ( 0.381 -1.153 -1.407) 1.858 5.195 ( -0.160 1.388 1.549) 2.086 5.195 ( 0.160 1.388 1.549) 2.086 5.249 ( -2.378 -0.761 -0.838) 2.633 5.249 ( 2.378 -0.761 -0.838) 2.633 ======================= Grid point 39 (10/11) ======================= q-point: (-0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.554 ( -0.809 -1.903 1.129) 2.356 0.554 ( 0.781 -1.900 1.129) 2.344 0.554 ( -0.781 1.900 1.129) 2.344 0.554 ( 0.809 1.903 1.129) 2.356 0.631 ( -3.211 -1.293 -0.675) 3.526 0.631 ( -2.024 -0.345 -0.675) 2.162 0.631 ( 2.024 0.345 -0.675) 2.162 0.631 ( 3.211 1.293 -0.675) 3.526 0.694 ( -0.412 -1.457 -1.001) 1.815 0.694 ( -0.006 -1.442 -1.001) 1.755 0.694 ( 0.006 1.442 -1.001) 1.755 0.694 ( 0.412 1.457 -1.001) 1.815 0.755 ( -2.118 -2.293 -2.070) 3.746 0.755 ( 1.785 -2.221 -2.070) 3.522 0.755 ( -1.785 2.221 -2.070) 3.522 0.755 ( 2.118 2.293 -2.070) 3.746 0.820 ( -0.250 -1.315 -3.275) 3.538 0.820 ( 0.181 -1.312 -3.275) 3.532 0.820 ( -0.181 1.312 -3.275) 3.532 0.820 ( 0.250 1.315 -3.275) 3.538 0.927 ( -1.085 -0.196 0.711) 1.312 0.927 ( -1.031 -0.097 0.711) 1.256 0.927 ( 1.031 0.097 0.711) 1.256 0.927 ( 1.085 0.196 0.711) 1.312 0.970 ( -0.533 -0.677 0.529) 1.011 0.970 ( 0.439 -0.660 0.529) 0.952 0.970 ( -0.439 0.660 0.529) 0.952 0.970 ( 0.533 0.677 0.529) 1.011 1.029 ( -1.074 -1.918 0.684) 2.302 1.029 ( 1.013 -1.910 0.684) 2.267 1.029 ( -1.013 1.910 0.684) 2.267 1.029 ( 1.074 1.918 0.684) 2.302 1.080 ( -1.663 -0.664 0.446) 1.845 1.080 ( -1.248 -0.373 0.446) 1.376 1.080 ( 1.248 0.373 0.446) 1.376 1.080 ( 1.663 0.664 0.446) 1.845 1.123 ( -0.459 -1.487 0.282) 1.582 1.123 ( 0.455 -1.487 0.282) 1.580 1.123 ( -0.455 1.487 0.282) 1.580 1.123 ( 0.459 1.487 0.282) 1.582 1.174 ( -1.124 -1.357 -1.632) 2.402 1.174 ( 0.447 -1.255 -1.632) 2.107 1.174 ( -0.447 1.255 -1.632) 2.107 1.174 ( 1.124 1.357 -1.632) 2.402 1.223 ( -0.952 -1.202 -2.134) 2.628 1.223 ( 0.565 -1.139 -2.134) 2.484 1.223 ( -0.565 1.139 -2.134) 2.484 1.223 ( 0.952 1.202 -2.134) 2.628 1.275 ( -0.437 -1.273 0.150) 1.354 1.275 ( 0.365 -1.267 0.150) 1.327 1.275 ( -0.365 1.267 0.150) 1.327 1.275 ( 0.437 1.273 0.150) 1.354 1.375 ( -1.726 -0.726 1.631) 2.483 1.375 ( -1.395 -0.518 1.631) 2.207 1.375 ( 1.395 0.518 1.631) 2.207 1.375 ( 1.726 0.726 1.631) 2.483 1.438 ( -3.717 -3.977 0.289) 5.452 1.438 ( 3.003 -3.824 0.289) 4.870 1.438 ( -3.003 3.824 0.289) 4.870 1.438 ( 3.717 3.977 0.289) 5.452 1.505 ( -3.065 -1.375 2.058) 3.940 1.505 ( -1.616 -0.441 2.058) 2.654 1.505 ( 1.616 0.441 2.058) 2.654 1.505 ( 3.065 1.375 2.058) 3.940 1.618 ( -3.488 -2.908 -0.425) 4.561 1.618 ( 2.216 -2.577 -0.425) 3.425 1.618 ( -2.216 2.577 -0.425) 3.425 1.618 ( 3.488 2.908 -0.425) 4.561 1.769 ( -4.002 -4.533 -2.484) 6.537 1.769 ( 3.544 -4.437 -2.484) 6.198 1.769 ( -3.544 4.437 -2.484) 6.198 1.769 ( 4.002 4.533 -2.484) 6.537 1.827 ( -2.456 -1.993 2.778) 4.210 1.827 ( 2.453 -1.992 2.778) 4.208 1.827 ( -2.453 1.992 2.778) 4.208 1.827 ( 2.456 1.993 2.778) 4.210 1.874 ( -1.920 -1.384 0.270) 2.382 1.874 ( 1.699 -1.309 0.270) 2.162 1.874 ( -1.699 1.309 0.270) 2.162 1.874 ( 1.920 1.384 0.270) 2.382 1.952 ( -1.556 -1.591 -1.784) 2.852 1.952 ( -0.040 -1.387 -1.784) 2.260 1.952 ( 0.040 1.387 -1.784) 2.260 1.952 ( 1.556 1.591 -1.784) 2.852 2.000 ( -0.749 -1.783 -0.402) 1.975 2.000 ( 0.466 -1.758 -0.402) 1.863 2.000 ( -0.466 1.758 -0.402) 1.863 2.000 ( 0.749 1.783 -0.402) 1.975 2.028 ( -0.870 -0.405 -1.882) 2.112 2.028 ( -0.657 -0.287 -1.882) 2.014 2.028 ( 0.657 0.287 -1.882) 2.014 2.028 ( 0.870 0.405 -1.882) 2.112 2.100 ( -0.604 -0.907 0.359) 1.147 2.100 ( 0.493 -0.890 0.359) 1.079 2.100 ( -0.493 0.890 0.359) 1.079 2.100 ( 0.604 0.907 0.359) 1.147 2.151 ( -0.670 -1.363 0.364) 1.562 2.151 ( -0.271 -1.328 0.364) 1.404 2.151 ( 0.271 1.328 0.364) 1.404 2.151 ( 0.670 1.363 0.364) 1.562 2.209 ( -0.722 -0.982 1.240) 1.739 2.209 ( 0.590 -0.960 1.240) 1.676 2.209 ( -0.590 0.960 1.240) 1.676 2.209 ( 0.722 0.982 1.240) 1.739 2.243 ( -0.688 -1.217 1.394) 1.974 2.243 ( 0.469 -1.191 1.394) 1.893 2.243 ( -0.469 1.191 1.394) 1.893 2.243 ( 0.688 1.217 1.394) 1.974 2.297 ( -0.460 -1.160 -0.423) 1.317 2.297 ( 0.431 -1.157 -0.423) 1.305 2.297 ( -0.431 1.157 -0.423) 1.305 2.297 ( 0.460 1.160 -0.423) 1.317 2.415 ( -0.563 -1.201 -0.608) 1.459 2.415 ( -0.328 -1.179 -0.608) 1.366 2.415 ( 0.328 1.179 -0.608) 1.366 2.415 ( 0.563 1.201 -0.608) 1.459 2.435 ( -1.694 -2.490 1.009) 3.176 2.435 ( 1.678 -2.487 1.009) 3.166 2.435 ( -1.678 2.487 1.009) 3.166 2.435 ( 1.694 2.490 1.009) 3.176 2.528 ( -0.517 -0.326 0.205) 0.645 2.528 ( 0.103 -0.206 0.205) 0.308 2.528 ( -0.103 0.206 0.205) 0.308 2.528 ( 0.517 0.326 0.205) 0.645 2.577 ( -1.753 -0.655 2.357) 3.009 2.577 ( -1.218 -0.178 2.357) 2.659 2.577 ( 1.218 0.178 2.357) 2.659 2.577 ( 1.753 0.655 2.357) 3.009 2.638 ( -1.652 -1.280 -0.996) 2.315 2.638 ( 1.312 -1.177 -0.996) 2.025 2.638 ( -1.312 1.177 -0.996) 2.025 2.638 ( 1.652 1.280 -0.996) 2.315 2.679 ( -0.948 -0.738 -1.525) 1.941 2.679 ( -0.306 -0.585 -1.525) 1.662 2.679 ( 0.306 0.585 -1.525) 1.662 2.679 ( 0.948 0.738 -1.525) 1.941 2.789 ( -2.334 -2.335 2.121) 3.924 2.789 ( 0.680 -2.051 2.121) 3.028 2.789 ( -0.680 2.051 2.121) 3.028 2.789 ( 2.334 2.335 2.121) 3.924 2.896 ( -1.245 -1.933 0.684) 2.399 2.896 ( 1.150 -1.918 0.684) 2.339 2.896 ( -1.150 1.918 0.684) 2.339 2.896 ( 1.245 1.933 0.684) 2.399 2.965 ( -1.569 -2.673 2.141) 3.767 2.965 ( 1.293 -2.636 2.141) 3.633 2.965 ( -1.293 2.636 2.141) 3.633 2.965 ( 1.569 2.673 2.141) 3.767 3.009 ( -2.143 -3.601 0.512) 4.222 3.009 ( 2.091 -3.594 0.512) 4.190 3.009 ( -2.091 3.594 0.512) 4.190 3.009 ( 2.143 3.601 0.512) 4.222 3.081 ( -2.259 -1.453 -1.626) 3.139 3.081 ( 0.700 -0.979 -1.626) 2.022 3.081 ( -0.700 0.979 -1.626) 2.022 3.081 ( 2.259 1.453 -1.626) 3.139 3.151 ( -1.834 -2.690 -1.045) 3.419 3.151 ( 0.657 -2.550 -1.045) 2.833 3.151 ( -0.657 2.550 -1.045) 2.833 3.151 ( 1.834 2.690 -1.045) 3.419 3.311 ( -1.391 -0.488 -0.884) 1.718 3.311 ( -1.295 0.417 -0.884) 1.622 3.311 ( 1.295 -0.417 -0.884) 1.622 3.311 ( 1.391 0.488 -0.884) 1.718 3.372 ( -2.885 -2.925 -0.595) 4.151 3.372 ( 1.197 -2.614 -0.595) 2.936 3.372 ( -1.197 2.614 -0.595) 2.936 3.372 ( 2.885 2.925 -0.595) 4.151 3.467 ( -0.698 -1.203 -1.699) 2.195 3.467 ( -0.171 -1.154 -1.699) 2.061 3.467 ( 0.171 1.154 -1.699) 2.061 3.467 ( 0.698 1.203 -1.699) 2.195 3.583 ( -0.895 -0.965 1.818) 2.245 3.583 ( 0.885 -0.963 1.818) 2.240 3.583 ( -0.885 0.963 1.818) 2.240 3.583 ( 0.895 0.965 1.818) 2.245 4.566 ( -0.082 -0.080 0.389) 0.405 4.566 ( 0.081 -0.080 0.389) 0.405 4.566 ( -0.081 0.080 0.389) 0.405 4.566 ( 0.082 0.080 0.389) 0.405 4.910 ( -0.769 -0.821 -0.449) 1.211 4.910 ( 0.622 -0.790 -0.449) 1.101 4.910 ( -0.622 0.790 -0.449) 1.101 4.910 ( 0.769 0.821 -0.449) 1.211 5.099 ( -0.404 -0.713 -1.053) 1.334 5.099 ( -0.067 -0.685 -1.053) 1.258 5.099 ( 0.067 0.685 -1.053) 1.258 5.099 ( 0.404 0.713 -1.053) 1.334 5.225 ( -1.406 -1.466 0.595) 2.116 5.225 ( 1.377 -1.459 0.595) 2.092 5.225 ( -1.377 1.459 0.595) 2.092 5.225 ( 1.406 1.466 0.595) 2.116 ======================= Grid point 78 (11/11) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.575 ( 0.000 0.000 0.000) 0.000 0.575 ( 0.000 0.000 0.000) 0.000 0.575 ( 0.000 0.000 0.000) 0.000 0.575 ( 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 0.641 ( 0.000 0.000 0.000) 0.000 0.641 ( 0.000 0.000 0.000) 0.000 0.677 ( -0.000 -0.000 -0.000) 0.000 0.677 ( 0.000 0.000 0.000) 0.000 0.677 ( 0.000 0.000 0.000) 0.000 0.677 ( 0.000 0.000 0.000) 0.000 0.707 ( 0.000 0.000 0.000) 0.000 0.707 ( 0.000 0.000 0.000) 0.000 0.707 ( 0.000 0.000 0.000) 0.000 0.707 ( 0.000 0.000 0.000) 0.000 0.786 ( 0.000 0.000 0.000) 0.000 0.786 ( 0.000 0.000 0.000) 0.000 0.786 ( 0.000 0.000 0.000) 0.000 0.786 ( 0.000 0.000 0.000) 0.000 0.923 ( 0.000 0.000 0.000) 0.000 0.923 ( 0.000 0.000 0.000) 0.000 0.923 ( 0.000 0.000 0.000) 0.000 0.923 ( 0.000 0.000 0.000) 0.000 0.983 ( 0.000 0.000 0.000) 0.000 0.983 ( 0.000 0.000 0.000) 0.000 0.983 ( 0.000 0.000 0.000) 0.000 0.983 ( 0.000 0.000 0.000) 0.000 1.021 ( 0.000 0.000 0.000) 0.000 1.021 ( 0.000 0.000 0.000) 0.000 1.021 ( 0.000 0.000 0.000) 0.000 1.021 ( 0.000 0.000 0.000) 0.000 1.105 ( 0.000 0.000 0.000) 0.000 1.105 ( 0.000 0.000 0.000) 0.000 1.105 ( 0.000 0.000 0.000) 0.000 1.105 ( 0.000 0.000 0.000) 0.000 1.126 ( -0.000 -0.000 -0.000) 0.000 1.126 ( -0.000 -0.000 -0.000) 0.000 1.126 ( 0.000 0.000 0.000) 0.000 1.126 ( 0.000 0.000 0.000) 0.000 1.145 ( 0.000 0.000 0.000) 0.000 1.145 ( 0.000 0.000 0.000) 0.000 1.145 ( 0.000 0.000 0.000) 0.000 1.145 ( 0.000 0.000 0.000) 0.000 1.187 ( 0.000 0.000 0.000) 0.000 1.187 ( 0.000 0.000 0.000) 0.000 1.187 ( 0.000 0.000 0.000) 0.000 1.187 ( 0.000 0.000 0.000) 0.000 1.281 ( 0.000 0.000 0.000) 0.000 1.281 ( 0.000 0.000 0.000) 0.000 1.281 ( 0.000 0.000 0.000) 0.000 1.281 ( 0.000 0.000 0.000) 0.000 1.408 ( 0.000 0.000 0.000) 0.000 1.408 ( 0.000 0.000 0.000) 0.000 1.408 ( 0.000 0.000 0.000) 0.000 1.408 ( 0.000 0.000 0.000) 0.000 1.445 ( -0.000 -0.000 -0.000) 0.000 1.445 ( 0.000 0.000 0.000) 0.000 1.445 ( 0.000 0.000 0.000) 0.000 1.445 ( 0.000 0.000 0.000) 0.000 1.544 ( 0.000 0.000 0.000) 0.000 1.544 ( 0.000 0.000 0.000) 0.000 1.544 ( 0.000 0.000 0.000) 0.000 1.544 ( 0.000 0.000 0.000) 0.000 1.620 ( 0.000 0.000 0.000) 0.000 1.620 ( 0.000 0.000 0.000) 0.000 1.620 ( 0.000 0.000 0.000) 0.000 1.620 ( 0.000 0.000 0.000) 0.000 1.711 ( 0.000 0.000 0.000) 0.000 1.711 ( 0.000 0.000 0.000) 0.000 1.711 ( 0.000 0.000 0.000) 0.000 1.711 ( 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 1.873 ( 0.000 0.000 0.000) 0.000 1.888 ( 0.000 0.000 0.000) 0.000 1.888 ( 0.000 0.000 0.000) 0.000 1.888 ( 0.000 0.000 0.000) 0.000 1.888 ( 0.000 0.000 0.000) 0.000 1.915 ( 0.000 0.000 0.000) 0.000 1.915 ( 0.000 0.000 0.000) 0.000 1.915 ( 0.000 0.000 0.000) 0.000 1.915 ( 0.000 0.000 0.000) 0.000 1.974 ( 0.000 0.000 0.000) 0.000 1.974 ( 0.000 0.000 0.000) 0.000 1.974 ( 0.000 0.000 0.000) 0.000 1.974 ( 0.000 0.000 0.000) 0.000 2.026 ( 0.000 0.000 0.000) 0.000 2.026 ( 0.000 0.000 0.000) 0.000 2.026 ( 0.000 0.000 0.000) 0.000 2.026 ( 0.000 0.000 0.000) 0.000 2.101 ( 0.000 0.000 0.000) 0.000 2.101 ( 0.000 0.000 0.000) 0.000 2.101 ( 0.000 0.000 0.000) 0.000 2.101 ( 0.000 0.000 0.000) 0.000 2.154 ( 0.000 0.000 0.000) 0.000 2.154 ( 0.000 0.000 0.000) 0.000 2.154 ( 0.000 0.000 0.000) 0.000 2.154 ( 0.000 0.000 0.000) 0.000 2.225 ( 0.000 0.000 0.000) 0.000 2.225 ( 0.000 0.000 0.000) 0.000 2.225 ( 0.000 0.000 0.000) 0.000 2.225 ( 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 2.251 ( 0.000 0.000 0.000) 0.000 2.299 ( 0.000 0.000 0.000) 0.000 2.299 ( 0.000 0.000 0.000) 0.000 2.299 ( 0.000 0.000 0.000) 0.000 2.299 ( 0.000 0.000 0.000) 0.000 2.408 ( 0.000 0.000 0.000) 0.000 2.408 ( 0.000 0.000 0.000) 0.000 2.408 ( 0.000 0.000 0.000) 0.000 2.408 ( 0.000 0.000 0.000) 0.000 2.457 ( -0.000 -0.000 -0.000) 0.000 2.457 ( 0.000 0.000 0.000) 0.000 2.457 ( 0.000 0.000 0.000) 0.000 2.457 ( 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 2.615 ( 0.000 0.000 0.000) 0.000 2.615 ( 0.000 0.000 0.000) 0.000 2.615 ( 0.000 0.000 0.000) 0.000 2.615 ( 0.000 0.000 0.000) 0.000 2.630 ( 0.000 0.000 0.000) 0.000 2.630 ( 0.000 0.000 0.000) 0.000 2.630 ( 0.000 0.000 0.000) 0.000 2.630 ( 0.000 0.000 0.000) 0.000 2.654 ( 0.000 0.000 0.000) 0.000 2.654 ( 0.000 0.000 0.000) 0.000 2.654 ( 0.000 0.000 0.000) 0.000 2.654 ( 0.000 0.000 0.000) 0.000 2.807 ( -0.000 -0.000 -0.000) 0.000 2.807 ( -0.000 -0.000 -0.000) 0.000 2.807 ( -0.000 -0.000 -0.000) 0.000 2.807 ( 0.000 0.000 0.000) 0.000 2.903 ( 0.000 0.000 0.000) 0.000 2.903 ( 0.000 0.000 0.000) 0.000 2.903 ( 0.000 0.000 0.000) 0.000 2.903 ( 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 2.997 ( 0.000 0.000 0.000) 0.000 2.997 ( 0.000 0.000 0.000) 0.000 3.033 ( -0.000 -0.000 -0.000) 0.000 3.033 ( -0.000 -0.000 -0.000) 0.000 3.033 ( 0.000 0.000 0.000) 0.000 3.033 ( 0.000 0.000 0.000) 0.000 3.056 ( 0.000 0.000 0.000) 0.000 3.056 ( 0.000 0.000 0.000) 0.000 3.056 ( 0.000 0.000 0.000) 0.000 3.056 ( 0.000 0.000 0.000) 0.000 3.122 ( 0.000 0.000 0.000) 0.000 3.122 ( 0.000 0.000 0.000) 0.000 3.122 ( 0.000 0.000 0.000) 0.000 3.122 ( 0.000 0.000 0.000) 0.000 3.317 ( 0.000 0.000 0.000) 0.000 3.317 ( 0.000 0.000 0.000) 0.000 3.317 ( 0.000 0.000 0.000) 0.000 3.317 ( 0.000 0.000 0.000) 0.000 3.345 ( -0.000 -0.000 -0.000) 0.000 3.345 ( 0.000 0.000 0.000) 0.000 3.345 ( 0.000 0.000 0.000) 0.000 3.345 ( 0.000 0.000 0.000) 0.000 3.453 ( 0.000 0.000 0.000) 0.000 3.453 ( 0.000 0.000 0.000) 0.000 3.453 ( 0.000 0.000 0.000) 0.000 3.453 ( 0.000 0.000 0.000) 0.000 3.602 ( 0.000 0.000 0.000) 0.000 3.602 ( 0.000 0.000 0.000) 0.000 3.602 ( 0.000 0.000 0.000) 0.000 3.602 ( 0.000 0.000 0.000) 0.000 4.571 ( 0.000 0.000 0.000) 0.000 4.571 ( 0.000 0.000 0.000) 0.000 4.571 ( 0.000 0.000 0.000) 0.000 4.571 ( 0.000 0.000 0.000) 0.000 4.904 ( 0.000 0.000 0.000) 0.000 4.904 ( 0.000 0.000 0.000) 0.000 4.904 ( 0.000 0.000 0.000) 0.000 4.904 ( 0.000 0.000 0.000) 0.000 5.087 ( 0.000 0.000 0.000) 0.000 5.087 ( 0.000 0.000 0.000) 0.000 5.087 ( 0.000 0.000 0.000) 0.000 5.087 ( 0.000 0.000 0.000) 0.000 5.232 ( 0.000 0.000 0.000) 0.000 5.232 ( 0.000 0.000 0.000) 0.000 5.232 ( 0.000 0.000 0.000) 0.000 5.232 ( 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 2.916 2.916 2.916 0.000 0.000 0.000 3/12288 20.0 0.747 0.747 0.747 0.000 0.000 0.000 3/12288 30.0 0.414 0.414 0.414 0.000 0.000 0.000 3/12288 40.0 0.290 0.290 0.290 0.000 0.000 0.000 3/12288 50.0 0.226 0.226 0.226 0.000 0.000 0.000 3/12288 60.0 0.186 0.186 0.186 0.000 0.000 0.000 3/12288 70.0 0.158 0.158 0.158 0.000 0.000 0.000 3/12288 80.0 0.138 0.138 0.138 0.000 0.000 0.000 3/12288 90.0 0.122 0.122 0.122 0.000 0.000 0.000 3/12288 100.0 0.110 0.110 0.110 0.000 0.000 0.000 3/12288 110.0 0.100 0.100 0.100 0.000 0.000 0.000 3/12288 120.0 0.092 0.092 0.092 0.000 0.000 0.000 3/12288 130.0 0.085 0.085 0.085 0.000 0.000 0.000 3/12288 140.0 0.079 0.079 0.079 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 0.069 0.069 0.069 0.000 0.000 0.000 3/12288 170.0 0.065 0.065 0.065 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 0.052 0.052 0.052 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 0.042 0.042 0.042 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 0.039 0.039 0.039 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 0.035 0.035 0.035 0.000 0.000 0.000 3/12288 320.0 0.034 0.034 0.034 0.000 0.000 0.000 3/12288 330.0 0.033 0.033 0.033 0.000 0.000 0.000 3/12288 340.0 0.032 0.032 0.032 0.000 0.000 0.000 3/12288 350.0 0.031 0.031 0.031 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 0.028 0.028 0.028 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 0.026 0.026 0.026 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 0.024 0.024 0.024 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 0.023 0.023 0.023 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 0.022 0.022 0.022 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 0.021 0.021 0.021 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 0.020 0.020 0.020 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 0.019 0.019 0.019 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 0.018 0.018 0.018 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 0.017 0.017 0.017 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 0.016 0.016 0.016 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 0.015 0.015 0.015 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 0.014 0.014 0.014 0.000 0.000 0.000 3/12288 770.0 0.014 0.014 0.014 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 0.013 0.013 0.013 0.000 0.000 0.000 3/12288 830.0 0.013 0.013 0.013 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 0.012 0.012 0.012 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 0.011 0.011 0.011 0.000 0.000 0.000 3/12288 970.0 0.011 0.011 0.011 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 07:49:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|