----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 20:25:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pn-3 (201) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.863289199999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.863289199999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.863289199999999 Atomic positions (fractional): *1 Rb 0.00000000000000 0.50000000000000 0.00000000000000 85.468 2 Rb 0.00000000000000 0.00000000000000 0.50000000000000 85.468 3 Rb 0.00000000000000 0.50000000000000 0.50000000000000 85.468 4 Rb 0.50000000000000 0.00000000000000 0.50000000000000 85.468 5 Rb 0.50000000000000 0.50000000000000 0.00000000000000 85.468 6 Rb 0.50000000000000 0.00000000000000 0.00000000000000 85.468 *7 Tm 0.25000000000000 0.75000000000000 0.25000000000000 168.934 8 Tm 0.75000000000000 0.25000000000000 0.25000000000000 168.934 9 Tm 0.25000000000000 0.25000000000000 0.75000000000000 168.934 10 Tm 0.75000000000000 0.75000000000000 0.75000000000000 168.934 *11 Cu 0.12733005174460 0.12733005174460 0.12733005174460 63.546 12 Cu 0.37266994825540 0.62733005174460 0.62733005174460 63.546 13 Cu 0.87266994825540 0.12733005174460 0.87266994825540 63.546 14 Cu 0.62733005174460 0.37266994825540 0.62733005174460 63.546 15 Cu 0.12733005174460 0.87266994825540 0.87266994825540 63.546 16 Cu 0.37266994825540 0.37266994825540 0.37266994825540 63.546 17 Cu 0.62733005174460 0.62733005174460 0.37266994825540 63.546 18 Cu 0.87266994825540 0.87266994825540 0.12733005174460 63.546 *19 Br 0.22591356697737 0.73620783950049 0.50048215050016 79.904 20 Br 0.00048215050017 0.27408643302263 0.23620783950049 79.904 21 Br 0.49951784949984 0.22591356697737 0.26379216049951 79.904 22 Br 0.23620783950049 0.00048215050017 0.27408643302263 79.904 23 Br 0.23620783950049 0.99951784949984 0.72591356697737 79.904 24 Br 0.76379216049951 0.00048215050017 0.72591356697737 79.904 *25 Br 0.00000000000000 0.00000000000000 0.00000000000000 79.904 26 Br 0.99951784949984 0.27408643302263 0.76379216049951 79.904 27 Br 0.50048215050016 0.22591356697737 0.73620783950049 79.904 28 Br 0.00048215050017 0.72591356697737 0.76379216049951 79.904 29 Br 0.26379216049951 0.49951784949984 0.22591356697737 79.904 30 Br 0.49951784949984 0.77408643302263 0.73620783950049 79.904 31 Br 0.50048215050016 0.77408643302263 0.26379216049951 79.904 32 Br 0.76379216049951 0.99951784949984 0.27408643302263 79.904 33 Br 0.77408643302263 0.73620783950049 0.49951784949984 79.904 34 Br 0.99951784949984 0.72591356697737 0.23620783950049 79.904 35 Br 0.72591356697737 0.76379216049951 0.00048215050017 79.904 36 Br 0.26379216049951 0.50048215050016 0.77408643302263 79.904 37 Br 0.27408643302263 0.76379216049951 0.99951784949984 79.904 38 Br 0.22591356697737 0.26379216049951 0.49951784949984 79.904 39 Br 0.50000000000000 0.50000000000000 0.50000000000000 79.904 40 Br 0.73620783950049 0.49951784949984 0.77408643302263 79.904 41 Br 0.73620783950049 0.50048215050016 0.22591356697737 79.904 42 Br 0.77408643302263 0.26379216049951 0.50048215050016 79.904 43 Br 0.72591356697737 0.23620783950049 0.99951784949984 79.904 44 Br 0.27408643302263 0.23620783950049 0.00048215050017 79.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.863289199999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.863289199999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.863289199999999 Atomic positions (fractional): *1 Rb 0.00000000000000 0.50000000000000 0.00000000000000 85.468 > 1 2 Rb 0.00000000000000 0.00000000000000 0.50000000000000 85.468 > 2 3 Rb 0.00000000000000 0.50000000000000 0.50000000000000 85.468 > 3 4 Rb 0.50000000000000 0.00000000000000 0.50000000000000 85.468 > 4 5 Rb 0.50000000000000 0.50000000000000 0.00000000000000 85.468 > 5 6 Rb 0.50000000000000 0.00000000000000 0.00000000000000 85.468 > 6 *7 Tm 0.25000000000000 0.75000000000000 0.25000000000000 168.934 > 7 8 Tm 0.75000000000000 0.25000000000000 0.25000000000000 168.934 > 8 9 Tm 0.25000000000000 0.25000000000000 0.75000000000000 168.934 > 9 10 Tm 0.75000000000000 0.75000000000000 0.75000000000000 168.934 > 10 *11 Cu 0.12733005174460 0.12733005174460 0.12733005174460 63.546 > 11 12 Cu 0.37266994825540 0.62733005174460 0.62733005174460 63.546 > 12 13 Cu 0.87266994825540 0.12733005174460 0.87266994825540 63.546 > 13 14 Cu 0.62733005174460 0.37266994825540 0.62733005174460 63.546 > 14 15 Cu 0.12733005174460 0.87266994825540 0.87266994825540 63.546 > 15 16 Cu 0.37266994825540 0.37266994825540 0.37266994825540 63.546 > 16 17 Cu 0.62733005174460 0.62733005174460 0.37266994825540 63.546 > 17 18 Cu 0.87266994825540 0.87266994825540 0.12733005174460 63.546 > 18 *19 Br 0.22591356697737 0.73620783950049 0.50048215050016 79.904 > 19 20 Br 0.00048215050017 0.27408643302263 0.23620783950049 79.904 > 20 21 Br 0.49951784949984 0.22591356697737 0.26379216049951 79.904 > 21 22 Br 0.23620783950049 0.00048215050017 0.27408643302263 79.904 > 22 23 Br 0.23620783950049 0.99951784949984 0.72591356697737 79.904 > 23 24 Br 0.76379216049951 0.00048215050017 0.72591356697737 79.904 > 24 *25 Br 0.00000000000000 0.00000000000000 0.00000000000000 79.904 > 25 26 Br 0.99951784949984 0.27408643302263 0.76379216049951 79.904 > 26 27 Br 0.50048215050016 0.22591356697737 0.73620783950049 79.904 > 27 28 Br 0.00048215050017 0.72591356697737 0.76379216049951 79.904 > 28 29 Br 0.26379216049951 0.49951784949984 0.22591356697737 79.904 > 29 30 Br 0.49951784949984 0.77408643302263 0.73620783950049 79.904 > 30 31 Br 0.50048215050016 0.77408643302263 0.26379216049951 79.904 > 31 32 Br 0.76379216049951 0.99951784949984 0.27408643302263 79.904 > 32 33 Br 0.77408643302263 0.73620783950049 0.49951784949984 79.904 > 33 34 Br 0.99951784949984 0.72591356697737 0.23620783950049 79.904 > 34 35 Br 0.72591356697737 0.76379216049951 0.00048215050017 79.904 > 35 36 Br 0.26379216049951 0.50048215050016 0.77408643302263 79.904 > 36 37 Br 0.27408643302263 0.76379216049951 0.99951784949984 79.904 > 37 38 Br 0.22591356697737 0.26379216049951 0.49951784949984 79.904 > 38 39 Br 0.50000000000000 0.50000000000000 0.50000000000000 79.904 > 39 40 Br 0.73620783950049 0.49951784949984 0.77408643302263 79.904 > 40 41 Br 0.73620783950049 0.50048215050016 0.22591356697737 79.904 > 41 42 Br 0.77408643302263 0.26379216049951 0.50048215050016 79.904 > 42 43 Br 0.72591356697737 0.23620783950049 0.99951784949984 79.904 > 43 44 Br 0.27408643302263 0.23620783950049 0.00048215050017 79.904 > 44 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.863289199999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.863289199999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.863289199999999 Atomic positions (fractional): *1 Rb 0.00000000000000 0.50000000000000 0.00000000000000 85.468 > 1 2 Rb 0.00000000000000 0.00000000000000 0.50000000000000 85.468 > 2 3 Rb 0.00000000000000 0.50000000000000 0.50000000000000 85.468 > 3 4 Rb 0.50000000000000 0.00000000000000 0.50000000000000 85.468 > 4 5 Rb 0.50000000000000 0.50000000000000 0.00000000000000 85.468 > 5 6 Rb 0.50000000000000 0.00000000000000 0.00000000000000 85.468 > 6 *7 Tm 0.25000000000000 0.75000000000000 0.25000000000000 168.934 > 7 8 Tm 0.75000000000000 0.25000000000000 0.25000000000000 168.934 > 8 9 Tm 0.25000000000000 0.25000000000000 0.75000000000000 168.934 > 9 10 Tm 0.75000000000000 0.75000000000000 0.75000000000000 168.934 > 10 *11 Cu 0.12733005174460 0.12733005174460 0.12733005174460 63.546 > 11 12 Cu 0.37266994825540 0.62733005174460 0.62733005174460 63.546 > 12 13 Cu 0.87266994825540 0.12733005174460 0.87266994825540 63.546 > 13 14 Cu 0.62733005174460 0.37266994825540 0.62733005174460 63.546 > 14 15 Cu 0.12733005174460 0.87266994825540 0.87266994825540 63.546 > 15 16 Cu 0.37266994825540 0.37266994825540 0.37266994825540 63.546 > 16 17 Cu 0.62733005174460 0.62733005174460 0.37266994825540 63.546 > 17 18 Cu 0.87266994825540 0.87266994825540 0.12733005174460 63.546 > 18 *19 Br 0.22591356697737 0.73620783950049 0.50048215050016 79.904 > 19 20 Br 0.00048215050017 0.27408643302263 0.23620783950049 79.904 > 20 21 Br 0.49951784949984 0.22591356697737 0.26379216049951 79.904 > 21 22 Br 0.23620783950049 0.00048215050017 0.27408643302263 79.904 > 22 23 Br 0.23620783950049 0.99951784949984 0.72591356697737 79.904 > 23 24 Br 0.76379216049951 0.00048215050017 0.72591356697737 79.904 > 24 *25 Br 0.00000000000000 0.00000000000000 0.00000000000000 79.904 > 25 26 Br 0.99951784949984 0.27408643302263 0.76379216049951 79.904 > 26 27 Br 0.50048215050016 0.22591356697737 0.73620783950049 79.904 > 27 28 Br 0.00048215050017 0.72591356697737 0.76379216049951 79.904 > 28 29 Br 0.26379216049951 0.49951784949984 0.22591356697737 79.904 > 29 30 Br 0.49951784949984 0.77408643302263 0.73620783950049 79.904 > 30 31 Br 0.50048215050016 0.77408643302263 0.26379216049951 79.904 > 31 32 Br 0.76379216049951 0.99951784949984 0.27408643302263 79.904 > 32 33 Br 0.77408643302263 0.73620783950049 0.49951784949984 79.904 > 33 34 Br 0.99951784949984 0.72591356697737 0.23620783950049 79.904 > 34 35 Br 0.72591356697737 0.76379216049951 0.00048215050017 79.904 > 35 36 Br 0.26379216049951 0.50048215050016 0.77408643302263 79.904 > 36 37 Br 0.27408643302263 0.76379216049951 0.99951784949984 79.904 > 37 38 Br 0.22591356697737 0.26379216049951 0.49951784949984 79.904 > 38 39 Br 0.50000000000000 0.50000000000000 0.50000000000000 79.904 > 39 40 Br 0.73620783950049 0.49951784949984 0.77408643302263 79.904 > 40 41 Br 0.73620783950049 0.50048215050016 0.22591356697737 79.904 > 41 42 Br 0.77408643302263 0.26379216049951 0.50048215050016 79.904 > 42 43 Br 0.72591356697737 0.23620783950049 0.99951784949984 79.904 > 43 44 Br 0.27408643302263 0.23620783950049 0.00048215050017 79.904 > 44 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.1186659 0.0000000 0.0000000 0.0000000 4.1186659 0.0000000 0.0000000 0.0000000 4.1186659 -------------------------- Born effective charges -------------------------- 1 Rb 1.2799679 0.0000000 -0.0000000 0.0000000 1.4316960 -0.0000000 -0.0000000 0.0000000 1.3852692 2 Rb 1.3852692 0.0000000 -0.0000000 0.0000000 1.2799679 -0.0000000 -0.0000000 0.0000000 1.4316960 3 Rb 1.4316960 0.0000000 -0.0000000 0.0000000 1.3852692 -0.0000000 -0.0000000 0.0000000 1.2799679 4 Rb 1.2799679 0.0000000 -0.0000000 0.0000000 1.4316960 -0.0000000 -0.0000000 0.0000000 1.3852692 5 Rb 1.3852692 0.0000000 -0.0000000 0.0000000 1.2799679 -0.0000000 -0.0000000 0.0000000 1.4316960 6 Rb 1.4316960 0.0000000 -0.0000000 0.0000000 1.3852692 -0.0000000 -0.0000000 0.0000000 1.2799679 7 Tm 3.7582370 -0.2816221 0.3979408 -0.3979408 3.7582370 -0.2816221 0.2816221 -0.3979408 3.7582370 8 Tm 3.7582370 -0.2816221 -0.3979408 -0.3979408 3.7582370 0.2816221 -0.2816221 0.3979408 3.7582370 9 Tm 3.7582370 0.2816221 -0.3979408 0.3979408 3.7582370 -0.2816221 -0.2816221 -0.3979408 3.7582370 10 Tm 3.7582370 0.2816221 0.3979408 0.3979408 3.7582370 0.2816221 0.2816221 0.3979408 3.7582370 11 Cu 1.0267766 -0.0724897 -0.0461708 -0.0461708 1.0267766 -0.0724897 -0.0724897 -0.0461708 1.0267766 12 Cu 1.0267766 0.0724897 0.0461708 0.0461708 1.0267766 -0.0724897 0.0724897 -0.0461708 1.0267766 13 Cu 1.0267766 0.0724897 -0.0461708 0.0461708 1.0267766 0.0724897 -0.0724897 0.0461708 1.0267766 14 Cu 1.0267766 0.0724897 -0.0461708 0.0461708 1.0267766 0.0724897 -0.0724897 0.0461708 1.0267766 15 Cu 1.0267766 0.0724897 0.0461708 0.0461708 1.0267766 -0.0724897 0.0724897 -0.0461708 1.0267766 16 Cu 1.0267766 -0.0724897 -0.0461708 -0.0461708 1.0267766 -0.0724897 -0.0724897 -0.0461708 1.0267766 17 Cu 1.0267766 -0.0724897 0.0461708 -0.0461708 1.0267766 0.0724897 0.0724897 0.0461708 1.0267766 18 Cu 1.0267766 -0.0724897 0.0461708 -0.0461708 1.0267766 0.0724897 0.0724897 0.0461708 1.0267766 19 Br -0.9096066 0.1251468 -0.3081745 0.1153132 -0.8783061 0.3958430 -0.0523420 0.2384647 -1.9203348 20 Br -1.9203348 0.0523420 0.2384647 0.3081745 -0.9096066 -0.1251468 0.3958430 -0.1153132 -0.8783061 21 Br -1.9203348 0.0523420 0.2384647 0.3081745 -0.9096066 -0.1251468 0.3958430 -0.1153132 -0.8783061 22 Br -0.8783061 0.3958430 -0.1153132 0.2384647 -1.9203348 0.0523420 -0.1251468 0.3081745 -0.9096066 23 Br -0.8783061 -0.3958430 0.1153132 -0.2384647 -1.9203348 0.0523420 0.1251468 0.3081745 -0.9096066 24 Br -0.8783061 -0.3958430 -0.1153132 -0.2384647 -1.9203348 -0.0523420 -0.1251468 -0.3081745 -0.9096066 25 Br -0.8875232 0.0000000 -0.0000000 0.0000000 -0.8875232 -0.0000000 -0.0000000 0.0000000 -0.8875232 26 Br -1.9203348 -0.0523420 0.2384647 -0.3081745 -0.9096066 0.1251468 0.3958430 0.1153132 -0.8783061 27 Br -1.9203348 -0.0523420 0.2384647 -0.3081745 -0.9096066 0.1251468 0.3958430 0.1153132 -0.8783061 28 Br -1.9203348 -0.0523420 -0.2384647 -0.3081745 -0.9096066 -0.1251468 -0.3958430 -0.1153132 -0.8783061 29 Br -0.8783061 0.3958430 -0.1153132 0.2384647 -1.9203348 0.0523420 -0.1251468 0.3081745 -0.9096066 30 Br -1.9203348 -0.0523420 -0.2384647 -0.3081745 -0.9096066 -0.1251468 -0.3958430 -0.1153132 -0.8783061 31 Br -1.9203348 0.0523420 -0.2384647 0.3081745 -0.9096066 0.1251468 -0.3958430 0.1153132 -0.8783061 32 Br -0.8783061 0.3958430 0.1153132 0.2384647 -1.9203348 -0.0523420 0.1251468 -0.3081745 -0.9096066 33 Br -0.9096066 -0.1251468 -0.3081745 -0.1153132 -0.8783061 -0.3958430 -0.0523420 -0.2384647 -1.9203348 34 Br -1.9203348 0.0523420 -0.2384647 0.3081745 -0.9096066 0.1251468 -0.3958430 0.1153132 -0.8783061 35 Br -0.9096066 -0.1251468 -0.3081745 -0.1153132 -0.8783061 -0.3958430 -0.0523420 -0.2384647 -1.9203348 36 Br -0.8783061 -0.3958430 0.1153132 -0.2384647 -1.9203348 0.0523420 0.1251468 0.3081745 -0.9096066 37 Br -0.9096066 0.1251468 -0.3081745 0.1153132 -0.8783061 0.3958430 -0.0523420 0.2384647 -1.9203348 38 Br -0.9096066 -0.1251468 0.3081745 -0.1153132 -0.8783061 0.3958430 0.0523420 0.2384647 -1.9203348 39 Br -0.8875232 0.0000000 -0.0000000 0.0000000 -0.8875232 -0.0000000 -0.0000000 0.0000000 -0.8875232 40 Br -0.8783061 -0.3958430 -0.1153132 -0.2384647 -1.9203348 -0.0523420 -0.1251468 -0.3081745 -0.9096066 41 Br -0.8783061 0.3958430 0.1153132 0.2384647 -1.9203348 -0.0523420 0.1251468 -0.3081745 -0.9096066 42 Br -0.9096066 0.1251468 0.3081745 0.1153132 -0.8783061 -0.3958430 0.0523420 -0.2384647 -1.9203348 43 Br -0.9096066 0.1251468 0.3081745 0.1153132 -0.8783061 -0.3958430 0.0523420 -0.2384647 -1.9203348 44 Br -0.9096066 -0.1251468 0.3081745 -0.1153132 -0.8783061 0.3958430 0.0523420 0.2384647 -1.9203348 ---------------------------------------------------------------------------- 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: 132/132 Permutation basis: 8646/8646 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 392 Number of blocks in projector: 392 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: 236 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 156 Use standard eigh solver. Tree of FC basis block matrices: - (392, 373), data: False |-- (156, 147), data: True |-- (236, 226), data: True ----- Solver_atoms: 1 -- 44 / 44 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 240 - Time: 0.127 Solver_block: 200 / 240 - Time: 0.130 Solver_block: 240 / 240 - Time: 0.060 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.320 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 132/132 Permutation basis: 8646/8646 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 392 Number of blocks in projector: 392 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: 236 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 156 Use standard eigh solver. Tree of FC basis block matrices: - (392, 373), data: False |-- (156, 147), data: True |-- (236, 226), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 20:25:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 20:25:24]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pn-3 (201) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.863289199999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.863289199999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.863289199999999 Atomic positions (fractional): 1 Rb 0.00000000000000 0.50000000000000 0.00000000000000 85.468 2 Rb 0.00000000000000 0.00000000000000 0.50000000000000 85.468 3 Rb 0.00000000000000 0.50000000000000 0.50000000000000 85.468 4 Rb 0.50000000000000 0.00000000000000 0.50000000000000 85.468 5 Rb 0.50000000000000 0.50000000000000 0.00000000000000 85.468 6 Rb 0.50000000000000 0.00000000000000 0.00000000000000 85.468 7 Tm 0.25000000000000 0.75000000000000 0.25000000000000 168.934 8 Tm 0.75000000000000 0.25000000000000 0.25000000000000 168.934 9 Tm 0.25000000000000 0.25000000000000 0.75000000000000 168.934 10 Tm 0.75000000000000 0.75000000000000 0.75000000000000 168.934 11 Cu 0.12733005174460 0.12733005174460 0.12733005174460 63.546 12 Cu 0.37266994825540 0.62733005174460 0.62733005174460 63.546 13 Cu 0.87266994825540 0.12733005174460 0.87266994825540 63.546 14 Cu 0.62733005174460 0.37266994825540 0.62733005174460 63.546 15 Cu 0.12733005174460 0.87266994825540 0.87266994825540 63.546 16 Cu 0.37266994825540 0.37266994825540 0.37266994825540 63.546 17 Cu 0.62733005174460 0.62733005174460 0.37266994825540 63.546 18 Cu 0.87266994825540 0.87266994825540 0.12733005174460 63.546 19 Br 0.22591356697737 0.73620783950049 0.50048215050016 79.904 20 Br 0.00048215050017 0.27408643302263 0.23620783950049 79.904 21 Br 0.49951784949984 0.22591356697737 0.26379216049951 79.904 22 Br 0.23620783950049 0.00048215050017 0.27408643302263 79.904 23 Br 0.23620783950049 0.99951784949984 0.72591356697737 79.904 24 Br 0.76379216049951 0.00048215050017 0.72591356697737 79.904 25 Br 0.00000000000000 0.00000000000000 0.00000000000000 79.904 26 Br 0.99951784949984 0.27408643302263 0.76379216049951 79.904 27 Br 0.50048215050016 0.22591356697737 0.73620783950049 79.904 28 Br 0.00048215050017 0.72591356697737 0.76379216049951 79.904 29 Br 0.26379216049951 0.49951784949984 0.22591356697737 79.904 30 Br 0.49951784949984 0.77408643302263 0.73620783950049 79.904 31 Br 0.50048215050016 0.77408643302263 0.26379216049951 79.904 32 Br 0.76379216049951 0.99951784949984 0.27408643302263 79.904 33 Br 0.77408643302263 0.73620783950049 0.49951784949984 79.904 34 Br 0.99951784949984 0.72591356697737 0.23620783950049 79.904 35 Br 0.72591356697737 0.76379216049951 0.00048215050017 79.904 36 Br 0.26379216049951 0.50048215050016 0.77408643302263 79.904 37 Br 0.27408643302263 0.76379216049951 0.99951784949984 79.904 38 Br 0.22591356697737 0.26379216049951 0.49951784949984 79.904 39 Br 0.50000000000000 0.50000000000000 0.50000000000000 79.904 40 Br 0.73620783950049 0.49951784949984 0.77408643302263 79.904 41 Br 0.73620783950049 0.50048215050016 0.22591356697737 79.904 42 Br 0.77408643302263 0.26379216049951 0.50048215050016 79.904 43 Br 0.72591356697737 0.23620783950049 0.99951784949984 79.904 44 Br 0.27408643302263 0.23620783950049 0.00048215050017 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.863289199999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.863289199999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.863289199999999 Atomic positions (fractional): 1 Rb 0.00000000000000 0.50000000000000 0.00000000000000 85.468 > 1 2 Rb 0.00000000000000 0.00000000000000 0.50000000000000 85.468 > 2 3 Rb 0.00000000000000 0.50000000000000 0.50000000000000 85.468 > 3 4 Rb 0.50000000000000 0.00000000000000 0.50000000000000 85.468 > 4 5 Rb 0.50000000000000 0.50000000000000 0.00000000000000 85.468 > 5 6 Rb 0.50000000000000 0.00000000000000 0.00000000000000 85.468 > 6 7 Tm 0.25000000000000 0.75000000000000 0.25000000000000 168.934 > 7 8 Tm 0.75000000000000 0.25000000000000 0.25000000000000 168.934 > 8 9 Tm 0.25000000000000 0.25000000000000 0.75000000000000 168.934 > 9 10 Tm 0.75000000000000 0.75000000000000 0.75000000000000 168.934 > 10 11 Cu 0.12733005174460 0.12733005174460 0.12733005174460 63.546 > 11 12 Cu 0.37266994825540 0.62733005174460 0.62733005174460 63.546 > 12 13 Cu 0.87266994825540 0.12733005174460 0.87266994825540 63.546 > 13 14 Cu 0.62733005174460 0.37266994825540 0.62733005174460 63.546 > 14 15 Cu 0.12733005174460 0.87266994825540 0.87266994825540 63.546 > 15 16 Cu 0.37266994825540 0.37266994825540 0.37266994825540 63.546 > 16 17 Cu 0.62733005174460 0.62733005174460 0.37266994825540 63.546 > 17 18 Cu 0.87266994825540 0.87266994825540 0.12733005174460 63.546 > 18 19 Br 0.22591356697737 0.73620783950049 0.50048215050016 79.904 > 19 20 Br 0.00048215050017 0.27408643302263 0.23620783950049 79.904 > 20 21 Br 0.49951784949984 0.22591356697737 0.26379216049951 79.904 > 21 22 Br 0.23620783950049 0.00048215050017 0.27408643302263 79.904 > 22 23 Br 0.23620783950049 0.99951784949984 0.72591356697737 79.904 > 23 24 Br 0.76379216049951 0.00048215050017 0.72591356697737 79.904 > 24 25 Br 0.00000000000000 0.00000000000000 0.00000000000000 79.904 > 25 26 Br 0.99951784949984 0.27408643302263 0.76379216049951 79.904 > 26 27 Br 0.50048215050016 0.22591356697737 0.73620783950049 79.904 > 27 28 Br 0.00048215050017 0.72591356697737 0.76379216049951 79.904 > 28 29 Br 0.26379216049951 0.49951784949984 0.22591356697737 79.904 > 29 30 Br 0.49951784949984 0.77408643302263 0.73620783950049 79.904 > 30 31 Br 0.50048215050016 0.77408643302263 0.26379216049951 79.904 > 31 32 Br 0.76379216049951 0.99951784949984 0.27408643302263 79.904 > 32 33 Br 0.77408643302263 0.73620783950049 0.49951784949984 79.904 > 33 34 Br 0.99951784949984 0.72591356697737 0.23620783950049 79.904 > 34 35 Br 0.72591356697737 0.76379216049951 0.00048215050017 79.904 > 35 36 Br 0.26379216049951 0.50048215050016 0.77408643302263 79.904 > 36 37 Br 0.27408643302263 0.76379216049951 0.99951784949984 79.904 > 37 38 Br 0.22591356697737 0.26379216049951 0.49951784949984 79.904 > 38 39 Br 0.50000000000000 0.50000000000000 0.50000000000000 79.904 > 39 40 Br 0.73620783950049 0.49951784949984 0.77408643302263 79.904 > 40 41 Br 0.73620783950049 0.50048215050016 0.22591356697737 79.904 > 41 42 Br 0.77408643302263 0.26379216049951 0.50048215050016 79.904 > 42 43 Br 0.72591356697737 0.23620783950049 0.99951784949984 79.904 > 43 44 Br 0.27408643302263 0.23620783950049 0.00048215050017 79.904 > 44 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.1186659 0.0000000 0.0000000 0.0000000 4.1186659 0.0000000 0.0000000 0.0000000 4.1186659 -------------------------- Born effective charges -------------------------- 1 Rb 1.2799679 0.0000000 -0.0000000 0.0000000 1.4316960 -0.0000000 -0.0000000 0.0000000 1.3852692 2 Rb 1.3852692 0.0000000 -0.0000000 0.0000000 1.2799679 -0.0000000 -0.0000000 0.0000000 1.4316960 3 Rb 1.4316960 0.0000000 -0.0000000 0.0000000 1.3852692 -0.0000000 -0.0000000 0.0000000 1.2799679 4 Rb 1.2799679 0.0000000 -0.0000000 0.0000000 1.4316960 -0.0000000 -0.0000000 0.0000000 1.3852692 5 Rb 1.3852692 0.0000000 -0.0000000 0.0000000 1.2799679 -0.0000000 -0.0000000 0.0000000 1.4316960 6 Rb 1.4316960 0.0000000 -0.0000000 0.0000000 1.3852692 -0.0000000 -0.0000000 0.0000000 1.2799679 7 Tm 3.7582370 -0.2816221 0.3979408 -0.3979408 3.7582370 -0.2816221 0.2816221 -0.3979408 3.7582370 8 Tm 3.7582370 -0.2816221 -0.3979408 -0.3979408 3.7582370 0.2816221 -0.2816221 0.3979408 3.7582370 9 Tm 3.7582370 0.2816221 -0.3979408 0.3979408 3.7582370 -0.2816221 -0.2816221 -0.3979408 3.7582370 10 Tm 3.7582370 0.2816221 0.3979408 0.3979408 3.7582370 0.2816221 0.2816221 0.3979408 3.7582370 11 Cu 1.0267766 -0.0724897 -0.0461708 -0.0461708 1.0267766 -0.0724897 -0.0724897 -0.0461708 1.0267766 12 Cu 1.0267766 0.0724897 0.0461708 0.0461708 1.0267766 -0.0724897 0.0724897 -0.0461708 1.0267766 13 Cu 1.0267766 0.0724897 -0.0461708 0.0461708 1.0267766 0.0724897 -0.0724897 0.0461708 1.0267766 14 Cu 1.0267766 0.0724897 -0.0461708 0.0461708 1.0267766 0.0724897 -0.0724897 0.0461708 1.0267766 15 Cu 1.0267766 0.0724897 0.0461708 0.0461708 1.0267766 -0.0724897 0.0724897 -0.0461708 1.0267766 16 Cu 1.0267766 -0.0724897 -0.0461708 -0.0461708 1.0267766 -0.0724897 -0.0724897 -0.0461708 1.0267766 17 Cu 1.0267766 -0.0724897 0.0461708 -0.0461708 1.0267766 0.0724897 0.0724897 0.0461708 1.0267766 18 Cu 1.0267766 -0.0724897 0.0461708 -0.0461708 1.0267766 0.0724897 0.0724897 0.0461708 1.0267766 19 Br -0.9096066 0.1251468 -0.3081745 0.1153132 -0.8783061 0.3958430 -0.0523420 0.2384647 -1.9203348 20 Br -1.9203348 0.0523420 0.2384647 0.3081745 -0.9096066 -0.1251468 0.3958430 -0.1153132 -0.8783061 21 Br -1.9203348 0.0523420 0.2384647 0.3081745 -0.9096066 -0.1251468 0.3958430 -0.1153132 -0.8783061 22 Br -0.8783061 0.3958430 -0.1153132 0.2384647 -1.9203348 0.0523420 -0.1251468 0.3081745 -0.9096066 23 Br -0.8783061 -0.3958430 0.1153132 -0.2384647 -1.9203348 0.0523420 0.1251468 0.3081745 -0.9096066 24 Br -0.8783061 -0.3958430 -0.1153132 -0.2384647 -1.9203348 -0.0523420 -0.1251468 -0.3081745 -0.9096066 25 Br -0.8875232 0.0000000 -0.0000000 0.0000000 -0.8875232 -0.0000000 -0.0000000 0.0000000 -0.8875232 26 Br -1.9203348 -0.0523420 0.2384647 -0.3081745 -0.9096066 0.1251468 0.3958430 0.1153132 -0.8783061 27 Br -1.9203348 -0.0523420 0.2384647 -0.3081745 -0.9096066 0.1251468 0.3958430 0.1153132 -0.8783061 28 Br -1.9203348 -0.0523420 -0.2384647 -0.3081745 -0.9096066 -0.1251468 -0.3958430 -0.1153132 -0.8783061 29 Br -0.8783061 0.3958430 -0.1153132 0.2384647 -1.9203348 0.0523420 -0.1251468 0.3081745 -0.9096066 30 Br -1.9203348 -0.0523420 -0.2384647 -0.3081745 -0.9096066 -0.1251468 -0.3958430 -0.1153132 -0.8783061 31 Br -1.9203348 0.0523420 -0.2384647 0.3081745 -0.9096066 0.1251468 -0.3958430 0.1153132 -0.8783061 32 Br -0.8783061 0.3958430 0.1153132 0.2384647 -1.9203348 -0.0523420 0.1251468 -0.3081745 -0.9096066 33 Br -0.9096066 -0.1251468 -0.3081745 -0.1153132 -0.8783061 -0.3958430 -0.0523420 -0.2384647 -1.9203348 34 Br -1.9203348 0.0523420 -0.2384647 0.3081745 -0.9096066 0.1251468 -0.3958430 0.1153132 -0.8783061 35 Br -0.9096066 -0.1251468 -0.3081745 -0.1153132 -0.8783061 -0.3958430 -0.0523420 -0.2384647 -1.9203348 36 Br -0.8783061 -0.3958430 0.1153132 -0.2384647 -1.9203348 0.0523420 0.1251468 0.3081745 -0.9096066 37 Br -0.9096066 0.1251468 -0.3081745 0.1153132 -0.8783061 0.3958430 -0.0523420 0.2384647 -1.9203348 38 Br -0.9096066 -0.1251468 0.3081745 -0.1153132 -0.8783061 0.3958430 0.0523420 0.2384647 -1.9203348 39 Br -0.8875232 0.0000000 -0.0000000 0.0000000 -0.8875232 -0.0000000 -0.0000000 0.0000000 -0.8875232 40 Br -0.8783061 -0.3958430 -0.1153132 -0.2384647 -1.9203348 -0.0523420 -0.1251468 -0.3081745 -0.9096066 41 Br -0.8783061 0.3958430 0.1153132 0.2384647 -1.9203348 -0.0523420 0.1251468 -0.3081745 -0.9096066 42 Br -0.9096066 0.1251468 0.3081745 0.1153132 -0.8783061 -0.3958430 0.0523420 -0.2384647 -1.9203348 43 Br -0.9096066 0.1251468 0.3081745 0.1153132 -0.8783061 -0.3958430 0.0523420 -0.2384647 -1.9203348 44 Br -0.9096066 -0.1251468 0.3081745 -0.1153132 -0.8783061 0.3958430 0.0523420 0.2384647 -1.9203348 ---------------------------------------------------------------------------- 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[ 7, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 11, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 19, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, 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 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 20:25:29]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 20:25:29]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pn-3 (201) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.863289199999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.863289199999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.863289199999999 Atomic positions (fractional): 1 Rb 0.00000000000000 0.50000000000000 0.00000000000000 85.468 2 Rb 0.00000000000000 0.00000000000000 0.50000000000000 85.468 3 Rb 0.00000000000000 0.50000000000000 0.50000000000000 85.468 4 Rb 0.50000000000000 0.00000000000000 0.50000000000000 85.468 5 Rb 0.50000000000000 0.50000000000000 0.00000000000000 85.468 6 Rb 0.50000000000000 0.00000000000000 0.00000000000000 85.468 7 Tm 0.25000000000000 0.75000000000000 0.25000000000000 168.934 8 Tm 0.75000000000000 0.25000000000000 0.25000000000000 168.934 9 Tm 0.25000000000000 0.25000000000000 0.75000000000000 168.934 10 Tm 0.75000000000000 0.75000000000000 0.75000000000000 168.934 11 Cu 0.12733005174460 0.12733005174460 0.12733005174460 63.546 12 Cu 0.37266994825540 0.62733005174460 0.62733005174460 63.546 13 Cu 0.87266994825540 0.12733005174460 0.87266994825540 63.546 14 Cu 0.62733005174460 0.37266994825540 0.62733005174460 63.546 15 Cu 0.12733005174460 0.87266994825540 0.87266994825540 63.546 16 Cu 0.37266994825540 0.37266994825540 0.37266994825540 63.546 17 Cu 0.62733005174460 0.62733005174460 0.37266994825540 63.546 18 Cu 0.87266994825540 0.87266994825540 0.12733005174460 63.546 19 Br 0.22591356697737 0.73620783950049 0.50048215050016 79.904 20 Br 0.00048215050017 0.27408643302263 0.23620783950049 79.904 21 Br 0.49951784949984 0.22591356697737 0.26379216049951 79.904 22 Br 0.23620783950049 0.00048215050017 0.27408643302263 79.904 23 Br 0.23620783950049 0.99951784949984 0.72591356697737 79.904 24 Br 0.76379216049951 0.00048215050017 0.72591356697737 79.904 25 Br 0.00000000000000 0.00000000000000 0.00000000000000 79.904 26 Br 0.99951784949984 0.27408643302263 0.76379216049951 79.904 27 Br 0.50048215050016 0.22591356697737 0.73620783950049 79.904 28 Br 0.00048215050017 0.72591356697737 0.76379216049951 79.904 29 Br 0.26379216049951 0.49951784949984 0.22591356697737 79.904 30 Br 0.49951784949984 0.77408643302263 0.73620783950049 79.904 31 Br 0.50048215050016 0.77408643302263 0.26379216049951 79.904 32 Br 0.76379216049951 0.99951784949984 0.27408643302263 79.904 33 Br 0.77408643302263 0.73620783950049 0.49951784949984 79.904 34 Br 0.99951784949984 0.72591356697737 0.23620783950049 79.904 35 Br 0.72591356697737 0.76379216049951 0.00048215050017 79.904 36 Br 0.26379216049951 0.50048215050016 0.77408643302263 79.904 37 Br 0.27408643302263 0.76379216049951 0.99951784949984 79.904 38 Br 0.22591356697737 0.26379216049951 0.49951784949984 79.904 39 Br 0.50000000000000 0.50000000000000 0.50000000000000 79.904 40 Br 0.73620783950049 0.49951784949984 0.77408643302263 79.904 41 Br 0.73620783950049 0.50048215050016 0.22591356697737 79.904 42 Br 0.77408643302263 0.26379216049951 0.50048215050016 79.904 43 Br 0.72591356697737 0.23620783950049 0.99951784949984 79.904 44 Br 0.27408643302263 0.23620783950049 0.00048215050017 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.863289199999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.863289199999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.863289199999999 Atomic positions (fractional): 1 Rb 0.00000000000000 0.50000000000000 0.00000000000000 85.468 > 1 2 Rb 0.00000000000000 0.00000000000000 0.50000000000000 85.468 > 2 3 Rb 0.00000000000000 0.50000000000000 0.50000000000000 85.468 > 3 4 Rb 0.50000000000000 0.00000000000000 0.50000000000000 85.468 > 4 5 Rb 0.50000000000000 0.50000000000000 0.00000000000000 85.468 > 5 6 Rb 0.50000000000000 0.00000000000000 0.00000000000000 85.468 > 6 7 Tm 0.25000000000000 0.75000000000000 0.25000000000000 168.934 > 7 8 Tm 0.75000000000000 0.25000000000000 0.25000000000000 168.934 > 8 9 Tm 0.25000000000000 0.25000000000000 0.75000000000000 168.934 > 9 10 Tm 0.75000000000000 0.75000000000000 0.75000000000000 168.934 > 10 11 Cu 0.12733005174460 0.12733005174460 0.12733005174460 63.546 > 11 12 Cu 0.37266994825540 0.62733005174460 0.62733005174460 63.546 > 12 13 Cu 0.87266994825540 0.12733005174460 0.87266994825540 63.546 > 13 14 Cu 0.62733005174460 0.37266994825540 0.62733005174460 63.546 > 14 15 Cu 0.12733005174460 0.87266994825540 0.87266994825540 63.546 > 15 16 Cu 0.37266994825540 0.37266994825540 0.37266994825540 63.546 > 16 17 Cu 0.62733005174460 0.62733005174460 0.37266994825540 63.546 > 17 18 Cu 0.87266994825540 0.87266994825540 0.12733005174460 63.546 > 18 19 Br 0.22591356697737 0.73620783950049 0.50048215050016 79.904 > 19 20 Br 0.00048215050017 0.27408643302263 0.23620783950049 79.904 > 20 21 Br 0.49951784949984 0.22591356697737 0.26379216049951 79.904 > 21 22 Br 0.23620783950049 0.00048215050017 0.27408643302263 79.904 > 22 23 Br 0.23620783950049 0.99951784949984 0.72591356697737 79.904 > 23 24 Br 0.76379216049951 0.00048215050017 0.72591356697737 79.904 > 24 25 Br 0.00000000000000 0.00000000000000 0.00000000000000 79.904 > 25 26 Br 0.99951784949984 0.27408643302263 0.76379216049951 79.904 > 26 27 Br 0.50048215050016 0.22591356697737 0.73620783950049 79.904 > 27 28 Br 0.00048215050017 0.72591356697737 0.76379216049951 79.904 > 28 29 Br 0.26379216049951 0.49951784949984 0.22591356697737 79.904 > 29 30 Br 0.49951784949984 0.77408643302263 0.73620783950049 79.904 > 30 31 Br 0.50048215050016 0.77408643302263 0.26379216049951 79.904 > 31 32 Br 0.76379216049951 0.99951784949984 0.27408643302263 79.904 > 32 33 Br 0.77408643302263 0.73620783950049 0.49951784949984 79.904 > 33 34 Br 0.99951784949984 0.72591356697737 0.23620783950049 79.904 > 34 35 Br 0.72591356697737 0.76379216049951 0.00048215050017 79.904 > 35 36 Br 0.26379216049951 0.50048215050016 0.77408643302263 79.904 > 36 37 Br 0.27408643302263 0.76379216049951 0.99951784949984 79.904 > 37 38 Br 0.22591356697737 0.26379216049951 0.49951784949984 79.904 > 38 39 Br 0.50000000000000 0.50000000000000 0.50000000000000 79.904 > 39 40 Br 0.73620783950049 0.49951784949984 0.77408643302263 79.904 > 40 41 Br 0.73620783950049 0.50048215050016 0.22591356697737 79.904 > 41 42 Br 0.77408643302263 0.26379216049951 0.50048215050016 79.904 > 42 43 Br 0.72591356697737 0.23620783950049 0.99951784949984 79.904 > 43 44 Br 0.27408643302263 0.23620783950049 0.00048215050017 79.904 > 44 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.1186659 0.0000000 0.0000000 0.0000000 4.1186659 0.0000000 0.0000000 0.0000000 4.1186659 -------------------------- Born effective charges -------------------------- 1 Rb 1.2799679 0.0000000 -0.0000000 0.0000000 1.4316960 -0.0000000 -0.0000000 0.0000000 1.3852692 2 Rb 1.3852692 0.0000000 -0.0000000 0.0000000 1.2799679 -0.0000000 -0.0000000 0.0000000 1.4316960 3 Rb 1.4316960 0.0000000 -0.0000000 0.0000000 1.3852692 -0.0000000 -0.0000000 0.0000000 1.2799679 4 Rb 1.2799679 0.0000000 -0.0000000 0.0000000 1.4316960 -0.0000000 -0.0000000 0.0000000 1.3852692 5 Rb 1.3852692 0.0000000 -0.0000000 0.0000000 1.2799679 -0.0000000 -0.0000000 0.0000000 1.4316960 6 Rb 1.4316960 0.0000000 -0.0000000 0.0000000 1.3852692 -0.0000000 -0.0000000 0.0000000 1.2799679 7 Tm 3.7582370 -0.2816221 0.3979408 -0.3979408 3.7582370 -0.2816221 0.2816221 -0.3979408 3.7582370 8 Tm 3.7582370 -0.2816221 -0.3979408 -0.3979408 3.7582370 0.2816221 -0.2816221 0.3979408 3.7582370 9 Tm 3.7582370 0.2816221 -0.3979408 0.3979408 3.7582370 -0.2816221 -0.2816221 -0.3979408 3.7582370 10 Tm 3.7582370 0.2816221 0.3979408 0.3979408 3.7582370 0.2816221 0.2816221 0.3979408 3.7582370 11 Cu 1.0267766 -0.0724897 -0.0461708 -0.0461708 1.0267766 -0.0724897 -0.0724897 -0.0461708 1.0267766 12 Cu 1.0267766 0.0724897 0.0461708 0.0461708 1.0267766 -0.0724897 0.0724897 -0.0461708 1.0267766 13 Cu 1.0267766 0.0724897 -0.0461708 0.0461708 1.0267766 0.0724897 -0.0724897 0.0461708 1.0267766 14 Cu 1.0267766 0.0724897 -0.0461708 0.0461708 1.0267766 0.0724897 -0.0724897 0.0461708 1.0267766 15 Cu 1.0267766 0.0724897 0.0461708 0.0461708 1.0267766 -0.0724897 0.0724897 -0.0461708 1.0267766 16 Cu 1.0267766 -0.0724897 -0.0461708 -0.0461708 1.0267766 -0.0724897 -0.0724897 -0.0461708 1.0267766 17 Cu 1.0267766 -0.0724897 0.0461708 -0.0461708 1.0267766 0.0724897 0.0724897 0.0461708 1.0267766 18 Cu 1.0267766 -0.0724897 0.0461708 -0.0461708 1.0267766 0.0724897 0.0724897 0.0461708 1.0267766 19 Br -0.9096066 0.1251468 -0.3081745 0.1153132 -0.8783061 0.3958430 -0.0523420 0.2384647 -1.9203348 20 Br -1.9203348 0.0523420 0.2384647 0.3081745 -0.9096066 -0.1251468 0.3958430 -0.1153132 -0.8783061 21 Br -1.9203348 0.0523420 0.2384647 0.3081745 -0.9096066 -0.1251468 0.3958430 -0.1153132 -0.8783061 22 Br -0.8783061 0.3958430 -0.1153132 0.2384647 -1.9203348 0.0523420 -0.1251468 0.3081745 -0.9096066 23 Br -0.8783061 -0.3958430 0.1153132 -0.2384647 -1.9203348 0.0523420 0.1251468 0.3081745 -0.9096066 24 Br -0.8783061 -0.3958430 -0.1153132 -0.2384647 -1.9203348 -0.0523420 -0.1251468 -0.3081745 -0.9096066 25 Br -0.8875232 0.0000000 -0.0000000 0.0000000 -0.8875232 -0.0000000 -0.0000000 0.0000000 -0.8875232 26 Br -1.9203348 -0.0523420 0.2384647 -0.3081745 -0.9096066 0.1251468 0.3958430 0.1153132 -0.8783061 27 Br -1.9203348 -0.0523420 0.2384647 -0.3081745 -0.9096066 0.1251468 0.3958430 0.1153132 -0.8783061 28 Br -1.9203348 -0.0523420 -0.2384647 -0.3081745 -0.9096066 -0.1251468 -0.3958430 -0.1153132 -0.8783061 29 Br -0.8783061 0.3958430 -0.1153132 0.2384647 -1.9203348 0.0523420 -0.1251468 0.3081745 -0.9096066 30 Br -1.9203348 -0.0523420 -0.2384647 -0.3081745 -0.9096066 -0.1251468 -0.3958430 -0.1153132 -0.8783061 31 Br -1.9203348 0.0523420 -0.2384647 0.3081745 -0.9096066 0.1251468 -0.3958430 0.1153132 -0.8783061 32 Br -0.8783061 0.3958430 0.1153132 0.2384647 -1.9203348 -0.0523420 0.1251468 -0.3081745 -0.9096066 33 Br -0.9096066 -0.1251468 -0.3081745 -0.1153132 -0.8783061 -0.3958430 -0.0523420 -0.2384647 -1.9203348 34 Br -1.9203348 0.0523420 -0.2384647 0.3081745 -0.9096066 0.1251468 -0.3958430 0.1153132 -0.8783061 35 Br -0.9096066 -0.1251468 -0.3081745 -0.1153132 -0.8783061 -0.3958430 -0.0523420 -0.2384647 -1.9203348 36 Br -0.8783061 -0.3958430 0.1153132 -0.2384647 -1.9203348 0.0523420 0.1251468 0.3081745 -0.9096066 37 Br -0.9096066 0.1251468 -0.3081745 0.1153132 -0.8783061 0.3958430 -0.0523420 0.2384647 -1.9203348 38 Br -0.9096066 -0.1251468 0.3081745 -0.1153132 -0.8783061 0.3958430 0.0523420 0.2384647 -1.9203348 39 Br -0.8875232 0.0000000 -0.0000000 0.0000000 -0.8875232 -0.0000000 -0.0000000 0.0000000 -0.8875232 40 Br -0.8783061 -0.3958430 -0.1153132 -0.2384647 -1.9203348 -0.0523420 -0.1251468 -0.3081745 -0.9096066 41 Br -0.8783061 0.3958430 0.1153132 0.2384647 -1.9203348 -0.0523420 0.1251468 -0.3081745 -0.9096066 42 Br -0.9096066 0.1251468 0.3081745 0.1153132 -0.8783061 -0.3958430 0.0523420 -0.2384647 -1.9203348 43 Br -0.9096066 0.1251468 0.3081745 0.1153132 -0.8783061 -0.3958430 0.0523420 -0.2384647 -1.9203348 44 Br -0.9096066 -0.1251468 0.3081745 -0.1153132 -0.8783061 0.3958430 0.0523420 0.2384647 -1.9203348 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 5 5 5 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.38, Number of G-points: 305, Lambda: 0.08 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: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 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 0.515 ( 0.000 0.000 0.000) 0.000 0.515 ( 0.000 0.000 0.000) 0.000 0.515 ( 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 0.826 ( 0.000 0.000 0.000) 0.000 0.826 ( 0.000 0.000 0.000) 0.000 0.826 ( 0.000 0.000 0.000) 0.000 0.936 ( 0.000 0.000 0.000) 0.000 0.936 ( 0.000 0.000 0.000) 0.000 0.936 ( 0.000 0.000 0.000) 0.000 0.941 ( 0.000 0.000 0.000) 0.000 1.070 ( 0.000 0.000 0.000) 0.000 1.070 ( 0.000 0.000 0.000) 0.000 1.082 ( 0.000 0.000 0.000) 0.000 1.082 ( 0.000 0.000 0.000) 0.000 1.082 ( 0.000 0.000 0.000) 0.000 1.169 ( 0.000 0.000 0.000) 0.000 1.169 ( 0.000 0.000 0.000) 0.000 1.169 ( 0.000 0.000 0.000) 0.000 1.194 ( 0.000 0.000 0.000) 0.000 1.194 ( 0.000 0.000 0.000) 0.000 1.194 ( 0.000 0.000 0.000) 0.000 1.240 ( 0.000 0.000 0.000) 0.000 1.240 ( 0.000 0.000 0.000) 0.000 1.240 ( 0.000 0.000 0.000) 0.000 1.371 ( 0.000 0.000 0.000) 0.000 1.371 ( 0.000 0.000 0.000) 0.000 1.371 ( 0.000 0.000 0.000) 0.000 1.470 ( 0.000 0.000 0.000) 0.000 1.470 ( 0.000 0.000 0.000) 0.000 1.470 ( 0.000 0.000 0.000) 0.000 1.470 ( 0.000 0.000 0.000) 0.000 1.470 ( 0.000 0.000 0.000) 0.000 1.487 ( 0.000 0.000 0.000) 0.000 1.487 ( 0.000 0.000 0.000) 0.000 1.487 ( 0.000 0.000 0.000) 0.000 1.621 ( 0.000 0.000 0.000) 0.000 1.621 ( 0.000 0.000 0.000) 0.000 1.661 ( 0.000 0.000 0.000) 0.000 1.661 ( 0.000 0.000 0.000) 0.000 1.661 ( 0.000 0.000 0.000) 0.000 1.679 ( 0.000 0.000 0.000) 0.000 1.852 ( 0.000 0.000 0.000) 0.000 1.852 ( 0.000 0.000 0.000) 0.000 1.852 ( 0.000 0.000 0.000) 0.000 1.904 ( 0.000 0.000 0.000) 0.000 1.904 ( 0.000 0.000 0.000) 0.000 1.904 ( 0.000 0.000 0.000) 0.000 1.945 ( 0.000 0.000 0.000) 0.000 1.980 ( 0.000 0.000 0.000) 0.000 1.980 ( 0.000 0.000 0.000) 0.000 1.980 ( 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 2.102 ( 0.000 0.000 0.000) 0.000 2.102 ( 0.000 0.000 0.000) 0.000 2.102 ( 0.000 0.000 0.000) 0.000 2.134 ( 0.000 0.000 0.000) 0.000 2.134 ( 0.000 0.000 0.000) 0.000 2.134 ( 0.000 0.000 0.000) 0.000 2.176 ( 0.000 0.000 0.000) 0.000 2.176 ( 0.000 0.000 0.000) 0.000 2.176 ( 0.000 0.000 0.000) 0.000 2.258 ( 0.000 0.000 0.000) 0.000 2.258 ( 0.000 0.000 0.000) 0.000 2.258 ( 0.000 0.000 0.000) 0.000 2.305 ( 0.000 0.000 0.000) 0.000 2.305 ( 0.000 0.000 0.000) 0.000 2.328 ( 0.000 0.000 0.000) 0.000 2.328 ( 0.000 0.000 0.000) 0.000 2.328 ( 0.000 0.000 0.000) 0.000 2.958 ( 0.000 0.000 0.000) 0.000 3.178 ( 0.000 0.000 0.000) 0.000 3.542 ( 0.000 0.000 0.000) 0.000 3.542 ( 0.000 0.000 0.000) 0.000 3.542 ( 0.000 0.000 0.000) 0.000 3.639 ( 0.000 0.000 0.000) 0.000 3.639 ( 0.000 0.000 0.000) 0.000 3.639 ( 0.000 0.000 0.000) 0.000 3.650 ( 0.000 0.000 0.000) 0.000 3.650 ( 0.000 0.000 0.000) 0.000 3.879 ( 0.000 0.000 0.000) 0.000 3.879 ( 0.000 0.000 0.000) 0.000 3.879 ( 0.000 0.000 0.000) 0.000 3.961 ( 0.000 0.000 0.000) 0.000 3.961 ( 0.000 0.000 0.000) 0.000 3.961 ( 0.000 0.000 0.000) 0.000 4.333 ( 0.000 0.000 0.000) 0.000 4.340 ( 0.000 0.000 0.000) 0.000 4.388 ( 0.000 0.000 0.000) 0.000 4.388 ( 0.000 0.000 0.000) 0.000 4.388 ( 0.000 0.000 0.000) 0.000 4.627 ( 0.000 0.000 0.000) 0.000 4.627 ( 0.000 0.000 0.000) 0.000 4.627 ( 0.000 0.000 0.000) 0.000 4.685 ( 0.000 0.000 0.000) 0.000 4.685 ( 0.000 0.000 0.000) 0.000 4.886 ( 0.000 0.000 0.000) 0.000 4.886 ( 0.000 0.000 0.000) 0.000 4.886 ( 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 4.957 ( 0.000 0.000 0.000) 0.000 4.957 ( 0.000 0.000 0.000) 0.000 4.957 ( 0.000 0.000 0.000) 0.000 5.182 ( 0.000 0.000 0.000) 0.000 5.182 ( 0.000 0.000 0.000) 0.000 5.182 ( 0.000 0.000 0.000) 0.000 5.193 ( 0.000 0.000 0.000) 0.000 5.193 ( 0.000 0.000 0.000) 0.000 5.199 ( 0.000 0.000 0.000) 0.000 5.199 ( 0.000 0.000 0.000) 0.000 5.199 ( 0.000 0.000 0.000) 0.000 5.481 ( 0.000 0.000 0.000) 0.000 5.481 ( 0.000 0.000 0.000) 0.000 5.481 ( 0.000 0.000 0.000) 0.000 5.529 ( 0.000 0.000 0.000) 0.000 5.529 ( 0.000 0.000 0.000) 0.000 5.529 ( 0.000 0.000 0.000) 0.000 5.560 ( 0.000 0.000 0.000) 0.000 5.560 ( 0.000 0.000 0.000) 0.000 5.560 ( 0.000 0.000 0.000) 0.000 5.604 ( 0.000 0.000 0.000) 0.000 5.604 ( 0.000 0.000 0.000) 0.000 5.604 ( 0.000 0.000 0.000) 0.000 5.610 ( 0.000 0.000 0.000) 0.000 5.727 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/11) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.240 ( 13.172 0.000 0.000) 13.172 0.248 ( 12.270 0.000 0.000) 12.270 0.504 ( 1.697 0.000 0.000) 1.697 0.526 ( 1.399 0.000 0.000) 1.399 0.543 ( 27.296 0.000 0.000) 27.296 0.593 ( 7.538 0.000 0.000) 7.538 0.667 ( 0.181 0.000 0.000) 0.181 0.692 ( 2.521 0.000 0.000) 2.521 0.714 ( -0.341 0.000 0.000) 0.341 0.809 ( -1.665 0.000 0.000) 1.665 0.812 ( -1.515 0.000 0.000) 1.515 0.820 ( -0.641 0.000 0.000) 0.641 0.846 ( -5.348 0.000 0.000) 5.348 0.890 ( -4.677 0.000 0.000) 4.677 0.967 ( 0.106 0.000 0.000) 0.106 1.009 ( 2.743 0.000 0.000) 2.743 1.028 ( -3.900 0.000 0.000) 3.900 1.081 ( -1.489 0.000 0.000) 1.489 1.083 ( 2.120 0.000 0.000) 2.120 1.086 ( 3.022 0.000 0.000) 3.022 1.130 ( -1.201 0.000 0.000) 1.201 1.140 ( -2.974 0.000 0.000) 2.974 1.144 ( -1.613 0.000 0.000) 1.613 1.160 ( 5.791 0.000 0.000) 5.791 1.185 ( -0.301 0.000 0.000) 0.301 1.199 ( -0.313 0.000 0.000) 0.313 1.230 ( 3.528 0.000 0.000) 3.528 1.303 ( 4.860 0.000 0.000) 4.860 1.311 ( 5.068 0.000 0.000) 5.068 1.314 ( -4.809 0.000 0.000) 4.809 1.365 ( -0.225 0.000 0.000) 0.225 1.366 ( 3.647 0.000 0.000) 3.647 1.398 ( -6.261 0.000 0.000) 6.261 1.403 ( 1.629 0.000 0.000) 1.629 1.463 ( -0.425 0.000 0.000) 0.425 1.464 ( 0.319 0.000 0.000) 0.319 1.466 ( -2.650 0.000 0.000) 2.650 1.470 ( -0.393 0.000 0.000) 0.393 1.473 ( -0.776 0.000 0.000) 0.776 1.503 ( 2.020 0.000 0.000) 2.020 1.545 ( 5.619 0.000 0.000) 5.619 1.570 ( -5.474 0.000 0.000) 5.474 1.633 ( 0.018 0.000 0.000) 0.018 1.653 ( -0.904 0.000 0.000) 0.904 1.686 ( 2.346 0.000 0.000) 2.346 1.735 ( 5.210 0.000 0.000) 5.210 1.742 ( -8.370 0.000 0.000) 8.370 1.750 ( 4.267 0.000 0.000) 4.267 1.823 ( -2.501 0.000 0.000) 2.501 1.835 ( -1.679 0.000 0.000) 1.679 1.865 ( -2.609 0.000 0.000) 2.609 1.892 ( -0.653 0.000 0.000) 0.653 1.903 ( -0.750 0.000 0.000) 0.750 1.981 ( 0.616 0.000 0.000) 0.616 1.984 ( -1.270 0.000 0.000) 1.270 2.010 ( -1.427 0.000 0.000) 1.427 2.031 ( 3.810 0.000 0.000) 3.810 2.058 ( 4.493 0.000 0.000) 4.493 2.087 ( -1.611 0.000 0.000) 1.611 2.088 ( -1.609 0.000 0.000) 1.609 2.098 ( -1.494 0.000 0.000) 1.494 2.117 ( -0.420 0.000 0.000) 0.420 2.119 ( 5.540 0.000 0.000) 5.540 2.122 ( -1.548 0.000 0.000) 1.548 2.172 ( 0.077 0.000 0.000) 0.077 2.177 ( -2.633 0.000 0.000) 2.633 2.194 ( 4.121 0.000 0.000) 4.121 2.220 ( 3.529 0.000 0.000) 3.529 2.267 ( 0.724 0.000 0.000) 0.724 2.270 ( 1.177 0.000 0.000) 1.177 2.304 ( -0.173 0.000 0.000) 0.173 2.325 ( 0.119 0.000 0.000) 0.119 2.326 ( 1.713 0.000 0.000) 1.713 2.346 ( 1.670 0.000 0.000) 1.670 2.348 ( 1.910 0.000 0.000) 1.910 2.422 ( -1.199 0.000 0.000) 1.199 2.964 ( 0.770 0.000 0.000) 0.770 3.153 ( -2.813 0.000 0.000) 2.813 3.512 ( -4.605 0.000 0.000) 4.605 3.521 ( -1.983 0.000 0.000) 1.983 3.535 ( -3.502 0.000 0.000) 3.502 3.564 ( -3.192 0.000 0.000) 3.192 3.583 ( -5.514 0.000 0.000) 5.514 3.583 ( -2.300 0.000 0.000) 2.300 3.640 ( 0.116 0.000 0.000) 0.116 3.649 ( -0.109 0.000 0.000) 0.109 3.901 ( 0.832 0.000 0.000) 0.832 3.911 ( 0.939 0.000 0.000) 0.939 3.987 ( 2.808 0.000 0.000) 2.808 4.015 ( 6.432 0.000 0.000) 6.432 4.026 ( 6.730 0.000 0.000) 6.730 4.041 ( 6.959 0.000 0.000) 6.959 4.291 ( -3.829 0.000 0.000) 3.829 4.351 ( 1.176 0.000 0.000) 1.176 4.383 ( -0.860 0.000 0.000) 0.860 4.389 ( -0.216 0.000 0.000) 0.216 4.405 ( 0.416 0.000 0.000) 0.416 4.579 ( -4.993 0.000 0.000) 4.993 4.586 ( -4.354 0.000 0.000) 4.354 4.613 ( -7.757 0.000 0.000) 7.757 4.633 ( 0.321 0.000 0.000) 0.321 4.677 ( -0.794 0.000 0.000) 0.794 4.837 ( -4.080 0.000 0.000) 4.080 4.844 ( -3.772 0.000 0.000) 3.772 4.889 ( 0.330 0.000 0.000) 0.330 4.902 ( -0.802 0.000 0.000) 0.802 4.909 ( -0.180 0.000 0.000) 0.180 4.941 ( -0.965 0.000 0.000) 0.965 4.945 ( -0.700 0.000 0.000) 0.700 4.993 ( -7.945 0.000 0.000) 7.945 5.100 ( -1.778 0.000 0.000) 1.778 5.115 ( -1.870 0.000 0.000) 1.870 5.183 ( 0.116 0.000 0.000) 0.116 5.192 ( -0.114 0.000 0.000) 0.114 5.303 ( 4.367 0.000 0.000) 4.367 5.329 ( 5.164 0.000 0.000) 5.164 5.396 ( 0.130 0.000 0.000) 0.130 5.405 ( 7.459 0.000 0.000) 7.459 5.471 ( 0.145 0.000 0.000) 0.145 5.476 ( 0.061 0.000 0.000) 0.061 5.483 ( 0.373 0.000 0.000) 0.373 5.533 ( 0.258 0.000 0.000) 0.258 5.534 ( 0.348 0.000 0.000) 0.348 5.534 ( 0.221 0.000 0.000) 0.221 5.571 ( 1.427 0.000 0.000) 1.427 5.576 ( 1.747 0.000 0.000) 1.747 5.592 ( -0.339 0.000 0.000) 0.339 5.609 ( 0.386 0.000 0.000) 0.386 5.609 ( 0.526 0.000 0.000) 0.526 5.658 ( 4.426 0.000 0.000) 4.426 5.676 ( -3.744 0.000 0.000) 3.744 5.860 ( 1.539 0.000 0.000) 1.539 ======================= Grid point 2 (3/11) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.454 ( 10.291 0.000 0.000) 10.291 0.470 ( 10.870 0.000 0.000) 10.870 0.572 ( 3.700 0.000 0.000) 3.700 0.578 ( 2.807 0.000 0.000) 2.807 0.624 ( -5.792 0.000 0.000) 5.792 0.658 ( -5.080 0.000 0.000) 5.080 0.718 ( -0.916 0.000 0.000) 0.916 0.732 ( 2.593 0.000 0.000) 2.593 0.783 ( 2.163 0.000 0.000) 2.163 0.787 ( 0.472 0.000 0.000) 0.472 0.790 ( 0.962 0.000 0.000) 0.962 0.804 ( -1.021 0.000 0.000) 1.021 0.816 ( -1.310 0.000 0.000) 1.310 0.900 ( -5.405 0.000 0.000) 5.405 0.964 ( 12.809 0.000 0.000) 12.809 0.970 ( -2.213 0.000 0.000) 2.213 1.009 ( -5.122 0.000 0.000) 5.122 1.073 ( -3.947 0.000 0.000) 3.947 1.079 ( 7.623 0.000 0.000) 7.623 1.129 ( 0.289 0.000 0.000) 0.289 1.132 ( -0.036 0.000 0.000) 0.036 1.157 ( 5.589 0.000 0.000) 5.589 1.176 ( 6.997 0.000 0.000) 6.997 1.187 ( 0.238 0.000 0.000) 0.238 1.192 ( -0.369 0.000 0.000) 0.369 1.220 ( -5.607 0.000 0.000) 5.607 1.274 ( -6.807 0.000 0.000) 6.807 1.293 ( 8.728 0.000 0.000) 8.728 1.317 ( 5.550 0.000 0.000) 5.550 1.358 ( -9.653 0.000 0.000) 9.653 1.371 ( 1.530 0.000 0.000) 1.530 1.376 ( 2.139 0.000 0.000) 2.139 1.381 ( 1.549 0.000 0.000) 1.549 1.399 ( -0.740 0.000 0.000) 0.740 1.417 ( -4.991 0.000 0.000) 4.991 1.441 ( -0.647 0.000 0.000) 0.647 1.447 ( 5.098 0.000 0.000) 5.098 1.452 ( -0.838 0.000 0.000) 0.838 1.453 ( -7.025 0.000 0.000) 7.025 1.548 ( 5.119 0.000 0.000) 5.119 1.551 ( 3.024 0.000 0.000) 3.024 1.572 ( -9.062 0.000 0.000) 9.062 1.606 ( -2.659 0.000 0.000) 2.659 1.619 ( -2.242 0.000 0.000) 2.242 1.672 ( 6.008 0.000 0.000) 6.008 1.725 ( 0.843 0.000 0.000) 0.843 1.784 ( -1.169 0.000 0.000) 1.169 1.798 ( -2.219 0.000 0.000) 2.219 1.829 ( 3.386 0.000 0.000) 3.386 1.835 ( -0.049 0.000 0.000) 0.049 1.835 ( 4.216 0.000 0.000) 4.216 1.867 ( -2.642 0.000 0.000) 2.642 1.886 ( 0.623 0.000 0.000) 0.623 1.941 ( -3.408 0.000 0.000) 3.408 2.006 ( 1.382 0.000 0.000) 1.382 2.013 ( 2.470 0.000 0.000) 2.470 2.047 ( -2.586 0.000 0.000) 2.586 2.050 ( -1.419 0.000 0.000) 1.419 2.060 ( -1.592 0.000 0.000) 1.592 2.066 ( -1.828 0.000 0.000) 1.828 2.106 ( 1.368 0.000 0.000) 1.368 2.112 ( 1.514 0.000 0.000) 1.514 2.122 ( 0.287 0.000 0.000) 0.287 2.133 ( -1.863 0.000 0.000) 1.863 2.186 ( 1.704 0.000 0.000) 1.704 2.229 ( -2.126 0.000 0.000) 2.126 2.247 ( 4.666 0.000 0.000) 4.666 2.276 ( 5.742 0.000 0.000) 5.742 2.288 ( 0.748 0.000 0.000) 0.748 2.289 ( 0.593 0.000 0.000) 0.593 2.293 ( -1.246 0.000 0.000) 1.246 2.347 ( -0.413 0.000 0.000) 0.413 2.360 ( 3.016 0.000 0.000) 3.016 2.375 ( 1.066 0.000 0.000) 1.066 2.382 ( 0.936 0.000 0.000) 0.936 2.391 ( -1.688 0.000 0.000) 1.688 2.996 ( 3.035 0.000 0.000) 3.035 3.077 ( -5.068 0.000 0.000) 5.068 3.418 ( -3.367 0.000 0.000) 3.367 3.427 ( -4.375 0.000 0.000) 4.375 3.486 ( -1.163 0.000 0.000) 1.163 3.499 ( -2.841 0.000 0.000) 2.841 3.563 ( 0.500 0.000 0.000) 0.500 3.570 ( -0.226 0.000 0.000) 0.226 3.643 ( 0.200 0.000 0.000) 0.200 3.646 ( -0.185 0.000 0.000) 0.185 3.908 ( 0.253 0.000 0.000) 0.253 3.913 ( -0.246 0.000 0.000) 0.246 4.061 ( 5.012 0.000 0.000) 5.012 4.141 ( -0.789 0.000 0.000) 0.789 4.154 ( 7.243 0.000 0.000) 7.243 4.164 ( 6.871 0.000 0.000) 6.871 4.255 ( 4.651 0.000 0.000) 4.651 4.338 ( -3.954 0.000 0.000) 3.954 4.353 ( -4.431 0.000 0.000) 4.431 4.374 ( 0.378 0.000 0.000) 0.378 4.403 ( -0.661 0.000 0.000) 0.661 4.432 ( -9.870 0.000 0.000) 9.870 4.491 ( -2.422 0.000 0.000) 2.422 4.501 ( -3.205 0.000 0.000) 3.205 4.643 ( 0.714 0.000 0.000) 0.714 4.659 ( -0.999 0.000 0.000) 0.999 4.785 ( -1.250 0.000 0.000) 1.250 4.790 ( -1.702 0.000 0.000) 1.702 4.890 ( -0.162 0.000 0.000) 0.162 4.897 ( 0.363 0.000 0.000) 0.363 4.904 ( -0.328 0.000 0.000) 0.328 4.906 ( -2.182 0.000 0.000) 2.182 4.932 ( -0.096 0.000 0.000) 0.096 4.935 ( -0.391 0.000 0.000) 0.391 5.092 ( 0.221 0.000 0.000) 0.221 5.098 ( -0.415 0.000 0.000) 0.415 5.186 ( 0.186 0.000 0.000) 0.186 5.189 ( -0.184 0.000 0.000) 0.184 5.346 ( 1.100 0.000 0.000) 1.100 5.361 ( -0.446 0.000 0.000) 0.446 5.403 ( 0.687 0.000 0.000) 0.687 5.422 ( -1.331 0.000 0.000) 1.331 5.488 ( 0.593 0.000 0.000) 0.593 5.491 ( 0.205 0.000 0.000) 0.205 5.524 ( 2.132 0.000 0.000) 2.132 5.537 ( 0.159 0.000 0.000) 0.159 5.538 ( 0.048 0.000 0.000) 0.048 5.538 ( 0.044 0.000 0.000) 0.044 5.592 ( 0.570 0.000 0.000) 0.570 5.607 ( 0.910 0.000 0.000) 0.910 5.611 ( 1.811 0.000 0.000) 1.811 5.614 ( 0.336 0.000 0.000) 0.336 5.618 ( -2.291 0.000 0.000) 2.291 5.622 ( 0.736 0.000 0.000) 0.736 5.767 ( 6.325 0.000 0.000) 6.325 5.853 ( -2.592 0.000 0.000) 2.592 ======================= Grid point 6 (4/11) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.338 ( 8.350 8.343 0.000) 11.803 0.363 ( 8.834 8.757 0.000) 12.439 0.480 ( -1.363 -0.113 0.000) 1.368 0.567 ( 5.436 -1.046 0.000) 5.535 0.618 ( 2.207 6.885 0.000) 7.230 0.658 ( -2.589 -1.766 0.000) 3.134 0.705 ( 2.964 1.349 0.000) 3.256 0.706 ( 3.468 8.089 0.000) 8.801 0.729 ( 8.982 7.641 0.000) 11.792 0.794 ( -1.316 -1.727 0.000) 2.171 0.804 ( 0.329 -0.067 0.000) 0.336 0.818 ( -0.595 -0.346 0.000) 0.688 0.859 ( 3.126 2.803 0.000) 4.199 0.923 ( 1.793 -4.391 0.000) 4.743 0.948 ( -1.468 2.951 0.000) 3.296 0.983 ( -1.403 -0.020 0.000) 1.403 1.036 ( 0.215 -2.430 0.000) 2.439 1.038 ( -3.751 0.259 0.000) 3.760 1.074 ( -3.506 -2.488 0.000) 4.299 1.075 ( 0.248 -0.984 0.000) 1.015 1.120 ( 2.276 0.346 0.000) 2.302 1.137 ( -0.190 1.513 0.000) 1.525 1.167 ( -1.020 -1.863 0.000) 2.124 1.179 ( 2.214 0.235 0.000) 2.227 1.198 ( 0.854 0.622 0.000) 1.056 1.245 ( 4.511 2.808 0.000) 5.313 1.262 ( 0.864 4.100 0.000) 4.190 1.304 ( -0.296 -1.680 0.000) 1.706 1.320 ( 3.078 3.170 0.000) 4.419 1.324 ( -1.018 -0.778 0.000) 1.281 1.337 ( -2.249 -0.513 0.000) 2.307 1.384 ( 1.321 -0.591 0.000) 1.447 1.396 ( -4.058 -0.863 0.000) 4.148 1.407 ( 3.888 2.996 0.000) 4.909 1.417 ( -0.556 -2.988 0.000) 3.040 1.461 ( -0.122 -0.749 0.000) 0.759 1.464 ( -0.199 0.537 0.000) 0.573 1.481 ( -1.073 0.453 0.000) 1.165 1.497 ( 0.400 2.531 0.000) 2.562 1.515 ( 2.889 -0.939 0.000) 3.038 1.557 ( 1.718 5.110 0.000) 5.391 1.580 ( -1.665 -0.836 0.000) 1.863 1.618 ( 0.103 -1.635 0.000) 1.638 1.686 ( 0.677 1.944 0.000) 2.058 1.692 ( 3.291 -0.552 0.000) 3.337 1.694 ( -3.913 -4.618 0.000) 6.052 1.767 ( 2.144 3.349 0.000) 3.976 1.781 ( 2.319 2.141 0.000) 3.156 1.814 ( -0.579 -0.441 0.000) 0.728 1.815 ( -1.178 -0.585 0.000) 1.315 1.848 ( -1.471 -2.921 0.000) 3.271 1.865 ( -2.392 -0.379 0.000) 2.422 1.903 ( -0.044 0.142 0.000) 0.148 1.966 ( -1.169 -1.607 0.000) 1.988 2.004 ( -0.846 -1.304 0.000) 1.555 2.035 ( 2.955 -0.649 0.000) 3.025 2.038 ( -0.513 2.856 0.000) 2.902 2.061 ( -1.587 -1.418 0.000) 2.129 2.066 ( 0.148 0.218 0.000) 0.263 2.083 ( 0.869 2.279 0.000) 2.439 2.091 ( -2.496 -0.909 0.000) 2.656 2.113 ( 3.243 0.704 0.000) 3.319 2.115 ( 0.381 0.328 0.000) 0.503 2.157 ( -1.270 0.083 0.000) 1.272 2.167 ( -0.234 2.607 0.000) 2.617 2.189 ( 2.830 -0.018 0.000) 2.831 2.210 ( -0.785 0.980 0.000) 1.256 2.221 ( 3.781 -0.425 0.000) 3.805 2.234 ( -0.999 -0.961 0.000) 1.386 2.297 ( 1.609 3.163 0.000) 3.548 2.324 ( -0.190 1.281 0.000) 1.296 2.326 ( 1.542 -1.181 0.000) 1.942 2.338 ( 1.474 1.191 0.000) 1.895 2.338 ( 0.187 1.294 0.000) 1.307 2.367 ( 1.613 2.056 0.000) 2.614 2.443 ( 0.650 0.385 0.000) 0.756 2.968 ( 0.500 0.493 0.000) 0.702 3.131 ( -2.421 -2.422 0.000) 3.425 3.425 ( -7.092 -7.245 0.000) 10.138 3.440 ( -5.956 -5.292 0.000) 7.968 3.529 ( -0.967 -1.514 0.000) 1.797 3.533 ( -2.585 -2.192 0.000) 3.389 3.570 ( 1.355 0.529 0.000) 1.454 3.625 ( -1.244 0.207 0.000) 1.261 3.632 ( 0.074 -1.243 0.000) 1.245 3.637 ( -0.098 -0.106 0.000) 0.145 3.919 ( -0.729 0.160 0.000) 0.746 3.945 ( 3.676 1.156 0.000) 3.854 3.960 ( -1.095 1.107 0.000) 1.557 4.077 ( 3.732 3.643 0.000) 5.215 4.090 ( 5.344 5.853 0.000) 7.925 4.096 ( 7.637 6.976 0.000) 10.344 4.255 ( -3.475 -3.450 0.000) 4.897 4.357 ( 0.463 0.362 0.000) 0.587 4.388 ( -0.346 0.353 0.000) 0.494 4.389 ( 0.551 -0.034 0.000) 0.552 4.405 ( -0.130 -0.217 0.000) 0.253 4.508 ( -6.827 -6.460 0.000) 9.399 4.562 ( -2.884 -3.540 0.000) 4.566 4.614 ( -0.873 -0.954 0.000) 1.293 4.618 ( -2.895 -1.865 0.000) 3.444 4.636 ( -2.369 -3.033 0.000) 3.848 4.788 ( -3.507 -2.486 0.000) 4.299 4.821 ( -2.540 -3.537 0.000) 4.355 4.842 ( -1.703 -2.657 0.000) 3.155 4.847 ( -2.846 -2.155 0.000) 3.570 4.903 ( -0.389 -0.284 0.000) 0.482 4.921 ( -1.179 -1.189 0.000) 1.675 4.950 ( -2.928 -3.132 0.000) 4.287 4.997 ( -4.184 -3.973 0.000) 5.769 5.080 ( 3.877 3.016 0.000) 4.912 5.085 ( -1.351 0.060 0.000) 1.353 5.236 ( 1.871 -1.670 0.000) 2.508 5.241 ( 3.375 2.038 0.000) 3.943 5.256 ( -0.850 4.155 0.000) 4.241 5.324 ( 1.797 1.582 0.000) 2.394 5.426 ( -2.519 -2.231 0.000) 3.365 5.452 ( 0.531 -0.416 0.000) 0.675 5.466 ( 2.231 1.828 0.000) 2.884 5.518 ( -2.805 1.173 0.000) 3.040 5.521 ( 1.552 -0.292 0.000) 1.580 5.527 ( -0.863 -0.594 0.000) 1.047 5.539 ( 0.093 -1.286 0.000) 1.290 5.539 ( 0.017 -1.212 0.000) 1.212 5.549 ( 1.315 1.577 0.000) 2.053 5.567 ( 5.348 6.035 0.000) 8.064 5.603 ( 0.086 0.380 0.000) 0.389 5.608 ( 0.908 0.962 0.000) 1.323 5.622 ( 1.786 1.445 0.000) 2.297 5.654 ( -1.169 -1.139 0.000) 1.632 5.707 ( 4.377 4.369 0.000) 6.185 5.884 ( 1.318 1.326 0.000) 1.869 ======================= Grid point 7 (5/11) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.492 ( 6.336 -0.173 0.000) 6.338 0.509 ( 5.070 0.979 0.000) 5.163 0.521 ( 6.156 1.916 0.000) 6.447 0.578 ( -1.243 -3.701 0.000) 3.904 0.643 ( -5.546 2.970 0.000) 6.291 0.647 ( -1.319 3.635 0.000) 3.867 0.715 ( 4.780 -1.050 0.000) 4.894 0.748 ( 0.234 1.515 0.000) 1.533 0.783 ( 1.521 -0.651 0.000) 1.654 0.800 ( 0.324 -0.030 0.000) 0.326 0.813 ( 1.068 2.430 0.000) 2.654 0.820 ( 1.870 2.270 0.000) 2.941 0.876 ( -3.828 6.758 0.000) 7.767 0.903 ( -3.452 0.253 0.000) 3.461 0.969 ( -3.346 -0.253 0.000) 3.355 0.975 ( -1.984 -2.624 0.000) 3.290 1.026 ( 0.079 0.390 0.000) 0.398 1.027 ( -0.622 -2.805 0.000) 2.873 1.074 ( 8.825 3.399 0.000) 9.457 1.114 ( 5.195 -1.366 0.000) 5.372 1.142 ( -1.860 -2.199 0.000) 2.880 1.142 ( 2.409 -0.537 0.000) 2.468 1.188 ( -2.128 1.630 0.000) 2.680 1.219 ( 6.135 -2.216 0.000) 6.523 1.233 ( -5.020 -0.232 0.000) 5.026 1.237 ( 5.786 4.773 0.000) 7.501 1.274 ( 1.187 2.553 0.000) 2.815 1.295 ( -3.184 1.274 0.000) 3.429 1.310 ( -2.578 -3.806 0.000) 4.597 1.324 ( 4.260 1.893 0.000) 4.662 1.345 ( -1.849 -0.842 0.000) 2.032 1.382 ( 1.880 -0.709 0.000) 2.010 1.394 ( -2.485 -2.509 0.000) 3.531 1.402 ( 1.954 0.262 0.000) 1.972 1.422 ( -3.326 2.504 0.000) 4.163 1.447 ( 0.030 0.613 0.000) 0.614 1.460 ( -1.380 1.699 0.000) 2.189 1.469 ( -5.069 0.752 0.000) 5.124 1.486 ( 3.500 2.594 0.000) 4.356 1.543 ( 3.416 2.885 0.000) 4.471 1.571 ( -4.448 0.046 0.000) 4.448 1.589 ( -1.779 0.619 0.000) 1.883 1.612 ( 3.849 3.693 0.000) 5.334 1.667 ( -0.545 1.668 0.000) 1.754 1.699 ( 2.820 1.672 0.000) 3.278 1.751 ( 1.896 0.888 0.000) 2.094 1.773 ( -1.445 -2.304 0.000) 2.720 1.780 ( -0.341 0.162 0.000) 0.377 1.806 ( -1.228 -0.020 0.000) 1.228 1.818 ( -1.693 -2.678 0.000) 3.168 1.840 ( 3.584 -0.135 0.000) 3.587 1.863 ( 1.286 1.490 0.000) 1.968 1.889 ( -0.485 -0.371 0.000) 0.610 1.924 ( -3.337 -1.628 0.000) 3.713 2.003 ( 0.714 -0.922 0.000) 1.166 2.024 ( -1.670 -2.173 0.000) 2.741 2.037 ( 0.029 2.221 0.000) 2.221 2.043 ( -1.109 -0.469 0.000) 1.204 2.074 ( 0.774 1.080 0.000) 1.329 2.087 ( 0.611 1.096 0.000) 1.254 2.095 ( 0.756 0.344 0.000) 0.831 2.109 ( -0.896 1.485 0.000) 1.734 2.136 ( 0.062 1.304 0.000) 1.306 2.139 ( -0.544 0.587 0.000) 0.800 2.206 ( 2.108 -0.878 0.000) 2.284 2.214 ( 1.416 1.847 0.000) 2.328 2.228 ( -0.038 -3.381 0.000) 3.381 2.243 ( 1.439 -1.236 0.000) 1.897 2.279 ( 1.651 0.720 0.000) 1.801 2.295 ( 1.146 -0.314 0.000) 1.188 2.310 ( -1.305 0.606 0.000) 1.439 2.329 ( -0.990 -1.955 0.000) 2.191 2.383 ( 1.967 1.221 0.000) 2.315 2.386 ( 2.187 2.106 0.000) 3.037 2.400 ( 2.621 2.986 0.000) 3.973 2.440 ( -0.949 2.750 0.000) 2.909 2.993 ( 2.587 -0.249 0.000) 2.599 3.064 ( -4.528 -1.329 0.000) 4.719 3.326 ( -2.869 -7.197 0.000) 7.747 3.338 ( -3.980 -6.206 0.000) 7.372 3.493 ( -1.182 -0.832 0.000) 1.446 3.501 ( -1.728 -1.194 0.000) 2.100 3.586 ( 0.511 1.355 0.000) 1.448 3.596 ( -0.847 1.901 0.000) 2.081 3.637 ( 0.061 -0.473 0.000) 0.476 3.638 ( 0.080 -0.868 0.000) 0.872 3.916 ( 0.478 0.884 0.000) 1.005 3.932 ( -1.145 1.784 0.000) 2.120 4.041 ( 5.726 -1.308 0.000) 5.874 4.140 ( -2.666 -0.497 0.000) 2.712 4.180 ( 3.436 1.190 0.000) 3.637 4.198 ( 5.292 4.045 0.000) 6.661 4.262 ( 7.355 1.450 0.000) 7.496 4.345 ( -4.356 -0.950 0.000) 4.458 4.353 ( -3.875 1.387 0.000) 4.116 4.367 ( -3.156 -1.946 0.000) 3.708 4.402 ( -0.094 -0.133 0.000) 0.163 4.409 ( -1.064 -0.633 0.000) 1.238 4.491 ( -2.907 -1.281 0.000) 3.177 4.505 ( -5.361 0.886 0.000) 5.434 4.613 ( 0.379 -2.998 0.000) 3.021 4.623 ( -0.602 -3.953 0.000) 3.998 4.753 ( -0.436 -2.851 0.000) 2.884 4.768 ( -2.017 -2.351 0.000) 3.098 4.817 ( -0.689 -3.661 0.000) 3.725 4.819 ( -0.846 -4.476 0.000) 4.555 4.896 ( -0.297 -0.233 0.000) 0.377 4.898 ( -0.681 -0.119 0.000) 0.691 4.933 ( 0.290 -2.652 0.000) 2.668 4.947 ( -1.386 -2.992 0.000) 3.298 5.082 ( 0.633 1.755 0.000) 1.866 5.099 ( -0.893 4.013 0.000) 4.111 5.253 ( 1.480 0.044 0.000) 1.481 5.269 ( -0.016 5.100 0.000) 5.100 5.298 ( 2.991 0.253 0.000) 3.002 5.357 ( -2.114 -4.135 0.000) 4.645 5.373 ( 1.329 0.567 0.000) 1.444 5.428 ( -3.128 1.218 0.000) 3.356 5.482 ( 0.071 -0.927 0.000) 0.930 5.496 ( -0.721 -0.553 0.000) 0.909 5.513 ( 1.328 -1.148 0.000) 1.755 5.529 ( 0.245 -0.617 0.000) 0.664 5.534 ( -0.219 -0.280 0.000) 0.356 5.536 ( -0.670 -1.171 0.000) 1.349 5.575 ( 0.778 -1.341 0.000) 1.551 5.588 ( -0.640 -0.335 0.000) 0.722 5.609 ( 0.344 -0.234 0.000) 0.416 5.619 ( -0.794 -0.265 0.000) 0.837 5.684 ( 3.077 6.486 0.000) 7.179 5.688 ( 2.199 5.441 0.000) 5.869 5.802 ( 5.440 3.010 0.000) 6.217 5.878 ( -2.291 1.885 0.000) 2.967 ======================= Grid point 11 (6/11) ======================= q-point: ( 0.20 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.469 ( -1.379 3.173 0.000) 3.460 0.489 ( 1.576 2.700 0.000) 3.126 0.531 ( 0.957 6.395 0.000) 6.466 0.562 ( -0.663 1.569 0.000) 1.703 0.666 ( 2.031 1.564 0.000) 2.564 0.691 ( 3.162 -1.130 0.000) 3.358 0.744 ( 1.355 -2.260 0.000) 2.635 0.748 ( 0.149 -2.041 0.000) 2.046 0.764 ( 0.620 3.949 0.000) 3.997 0.766 ( -0.042 1.941 0.000) 1.942 0.817 ( 1.013 0.313 0.000) 1.060 0.829 ( 2.077 -0.103 0.000) 2.079 0.856 ( 3.671 -0.552 0.000) 3.712 0.911 ( 1.290 -3.479 0.000) 3.711 0.974 ( 1.613 -1.335 0.000) 2.093 1.000 ( -1.095 -3.791 0.000) 3.946 1.020 ( -1.998 2.538 0.000) 3.230 1.048 ( -3.938 -1.011 0.000) 4.066 1.061 ( 0.139 3.805 0.000) 3.807 1.123 ( 4.957 10.906 0.000) 11.980 1.126 ( -1.153 -2.521 0.000) 2.773 1.142 ( -1.457 1.495 0.000) 2.088 1.172 ( 0.629 -2.276 0.000) 2.362 1.186 ( 1.527 2.691 0.000) 3.094 1.217 ( -0.478 5.963 0.000) 5.982 1.242 ( 0.899 -3.840 0.000) 3.944 1.265 ( -0.310 -5.140 0.000) 5.149 1.296 ( 2.931 3.519 0.000) 4.579 1.334 ( -4.271 -2.267 0.000) 4.835 1.337 ( 1.046 3.691 0.000) 3.836 1.374 ( -2.378 -1.032 0.000) 2.592 1.375 ( -0.180 1.750 0.000) 1.759 1.386 ( 0.187 -2.077 0.000) 2.086 1.395 ( 1.071 2.248 0.000) 2.490 1.403 ( 2.770 -4.587 0.000) 5.359 1.453 ( 1.172 1.609 0.000) 1.991 1.459 ( 0.117 -3.349 0.000) 3.351 1.491 ( 2.299 2.549 0.000) 3.432 1.491 ( 2.804 -3.224 0.000) 4.273 1.550 ( 1.283 2.949 0.000) 3.216 1.558 ( -0.950 -4.634 0.000) 4.730 1.581 ( 1.766 1.458 0.000) 2.290 1.624 ( 3.027 -0.838 0.000) 3.141 1.655 ( 2.802 0.298 0.000) 2.818 1.681 ( 1.421 3.388 0.000) 3.674 1.721 ( -0.226 1.288 0.000) 1.307 1.764 ( -1.438 -1.201 0.000) 1.873 1.774 ( -1.703 -2.052 0.000) 2.666 1.811 ( -1.607 -0.444 0.000) 1.667 1.834 ( -2.139 -1.883 0.000) 2.850 1.861 ( 1.250 4.055 0.000) 4.244 1.875 ( 2.953 2.701 0.000) 4.002 1.915 ( 1.445 0.464 0.000) 1.517 1.933 ( -1.048 -1.977 0.000) 2.238 1.970 ( -2.297 -0.318 0.000) 2.319 2.001 ( -1.872 -2.509 0.000) 3.131 2.045 ( 0.474 -0.270 0.000) 0.546 2.053 ( 0.183 -0.561 0.000) 0.590 2.080 ( 1.740 0.045 0.000) 1.741 2.085 ( 2.107 -0.601 0.000) 2.191 2.110 ( -0.281 2.345 0.000) 2.362 2.130 ( 0.660 0.597 0.000) 0.889 2.134 ( -0.117 -1.370 0.000) 1.375 2.136 ( 2.159 -0.247 0.000) 2.173 2.199 ( 1.107 0.957 0.000) 1.464 2.220 ( -1.663 2.356 0.000) 2.884 2.220 ( -0.376 -1.055 0.000) 1.121 2.236 ( -3.104 0.597 0.000) 3.161 2.237 ( -0.751 2.788 0.000) 2.888 2.289 ( -0.343 -2.429 0.000) 2.454 2.352 ( -0.611 1.902 0.000) 1.997 2.356 ( -1.069 1.160 0.000) 1.578 2.367 ( 3.339 1.868 0.000) 3.826 2.372 ( 2.411 1.920 0.000) 3.082 2.408 ( 2.150 1.845 0.000) 2.833 2.433 ( 2.951 -1.155 0.000) 3.169 2.993 ( -0.260 2.578 0.000) 2.591 3.064 ( -1.334 -4.541 0.000) 4.733 3.328 ( -7.094 -2.638 0.000) 7.568 3.344 ( -6.589 -4.048 0.000) 7.733 3.487 ( -0.841 -1.657 0.000) 1.858 3.490 ( -0.888 -1.868 0.000) 2.068 3.587 ( 1.569 0.871 0.000) 1.795 3.602 ( 1.735 -0.967 0.000) 1.986 3.634 ( -1.013 0.196 0.000) 1.032 3.636 ( -0.498 -0.036 0.000) 0.499 3.922 ( 0.699 0.292 0.000) 0.758 3.931 ( 2.029 -0.741 0.000) 2.160 4.042 ( -1.339 5.545 0.000) 5.704 4.138 ( -0.534 -2.434 0.000) 2.491 4.184 ( 2.031 3.604 0.000) 4.137 4.206 ( 3.908 5.695 0.000) 6.907 4.255 ( 1.058 6.971 0.000) 7.051 4.334 ( -0.642 -4.008 0.000) 4.059 4.361 ( 0.767 -4.344 0.000) 4.411 4.367 ( -2.041 -3.914 0.000) 4.414 4.403 ( -0.051 0.125 0.000) 0.135 4.406 ( -0.653 -1.315 0.000) 1.468 4.485 ( -0.810 -2.320 0.000) 2.458 4.515 ( 0.802 -5.357 0.000) 5.416 4.612 ( -3.068 0.343 0.000) 3.087 4.621 ( -4.194 -0.556 0.000) 4.231 4.765 ( -3.084 -0.498 0.000) 3.124 4.769 ( -1.818 -1.355 0.000) 2.268 4.803 ( -3.414 -0.895 0.000) 3.529 4.812 ( -4.838 -1.588 0.000) 5.092 4.898 ( -0.348 -0.228 0.000) 0.416 4.899 ( -0.185 -0.483 0.000) 0.517 4.934 ( -2.477 0.262 0.000) 2.491 4.948 ( -2.805 -1.384 0.000) 3.127 5.092 ( 1.073 0.551 0.000) 1.206 5.102 ( 3.962 -0.269 0.000) 3.971 5.234 ( 0.684 0.901 0.000) 1.132 5.249 ( 4.360 -0.476 0.000) 4.386 5.325 ( -1.039 3.114 0.000) 3.283 5.369 ( -1.946 2.317 0.000) 3.026 5.377 ( 0.008 -2.370 0.000) 2.370 5.420 ( 1.341 -2.614 0.000) 2.938 5.487 ( -0.641 0.096 0.000) 0.648 5.488 ( -0.197 -0.722 0.000) 0.748 5.513 ( -1.263 0.288 0.000) 1.296 5.525 ( -2.071 -0.514 0.000) 2.134 5.533 ( -0.376 0.026 0.000) 0.377 5.535 ( -0.202 -0.074 0.000) 0.215 5.578 ( -1.292 0.796 0.000) 1.518 5.589 ( -0.331 -0.545 0.000) 0.637 5.609 ( -0.152 0.392 0.000) 0.420 5.618 ( -0.177 -0.748 0.000) 0.769 5.686 ( 5.854 2.565 0.000) 6.391 5.687 ( 5.952 2.651 0.000) 6.516 5.802 ( 3.000 5.460 0.000) 6.230 5.878 ( 1.885 -2.297 0.000) 2.971 ======================= Grid point 12 (7/11) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.453 ( 0.051 -0.990 0.000) 0.991 0.472 ( -1.819 -3.005 0.000) 3.513 0.570 ( 1.826 1.924 0.000) 2.653 0.577 ( 0.901 0.615 0.000) 1.091 0.720 ( 0.620 3.806 0.000) 3.856 0.722 ( 2.953 1.205 0.000) 3.189 0.741 ( -1.034 5.212 0.000) 5.314 0.747 ( 0.354 -0.319 0.000) 0.476 0.792 ( 1.284 1.276 0.000) 1.810 0.793 ( 1.708 -0.631 0.000) 1.820 0.861 ( 1.474 1.789 0.000) 2.317 0.873 ( 3.014 2.131 0.000) 3.691 0.901 ( 1.503 -0.817 0.000) 1.710 0.920 ( -0.524 -1.801 0.000) 1.876 0.961 ( -3.273 -0.673 0.000) 3.342 0.970 ( -1.559 -1.244 0.000) 1.995 0.992 ( -0.105 -0.057 0.000) 0.120 1.023 ( -3.010 2.869 0.000) 4.158 1.030 ( 3.015 -3.118 0.000) 4.337 1.083 ( -2.487 -3.183 0.000) 4.039 1.126 ( 0.759 0.312 0.000) 0.821 1.161 ( -2.330 -2.966 0.000) 3.772 1.178 ( 0.514 2.072 0.000) 2.135 1.226 ( 3.649 3.234 0.000) 4.876 1.233 ( -4.322 -3.852 0.000) 5.789 1.271 ( -0.998 -0.147 0.000) 1.009 1.278 ( 2.150 0.493 0.000) 2.206 1.293 ( 4.727 0.624 0.000) 4.768 1.316 ( -0.945 2.014 0.000) 2.225 1.334 ( -1.541 -0.527 0.000) 1.629 1.367 ( 0.191 1.532 0.000) 1.544 1.377 ( -0.628 -0.178 0.000) 0.653 1.379 ( 0.917 0.657 0.000) 1.128 1.420 ( 3.516 2.173 0.000) 4.133 1.423 ( -2.917 -3.046 0.000) 4.218 1.448 ( 0.093 -0.373 0.000) 0.384 1.479 ( 2.215 3.153 0.000) 3.853 1.520 ( 0.186 1.153 0.000) 1.168 1.520 ( 1.010 1.383 0.000) 1.713 1.548 ( -0.425 -1.971 0.000) 2.016 1.609 ( 3.286 2.866 0.000) 4.360 1.640 ( 2.043 3.294 0.000) 3.876 1.659 ( 1.796 -1.061 0.000) 2.086 1.688 ( 1.511 4.144 0.000) 4.411 1.722 ( -0.492 1.034 0.000) 1.145 1.723 ( -0.165 -3.177 0.000) 3.181 1.739 ( 0.514 -0.965 0.000) 1.093 1.757 ( 0.102 -3.052 0.000) 3.054 1.786 ( -0.493 -0.086 0.000) 0.500 1.802 ( -1.390 -1.316 0.000) 1.914 1.859 ( -0.904 1.648 0.000) 1.880 1.884 ( -2.753 -0.543 0.000) 2.806 1.907 ( -0.538 2.406 0.000) 2.465 1.911 ( -0.595 1.398 0.000) 1.520 1.960 ( 0.397 -2.879 0.000) 2.906 1.968 ( -0.887 -3.256 0.000) 3.375 2.061 ( 0.839 1.819 0.000) 2.003 2.078 ( -0.871 1.382 0.000) 1.633 2.092 ( 2.448 1.257 0.000) 2.752 2.110 ( 0.937 1.028 0.000) 1.391 2.119 ( 0.938 0.860 0.000) 1.273 2.141 ( 1.437 -1.563 0.000) 2.124 2.146 ( -0.095 2.245 0.000) 2.247 2.175 ( -1.921 1.278 0.000) 2.307 2.188 ( -0.941 -0.175 0.000) 0.957 2.200 ( 2.054 -0.759 0.000) 2.189 2.214 ( 0.804 0.758 0.000) 1.105 2.234 ( 1.089 0.579 0.000) 1.233 2.255 ( 1.676 -1.878 0.000) 2.517 2.277 ( -1.152 -3.616 0.000) 3.795 2.321 ( -1.400 1.575 0.000) 2.108 2.328 ( -1.607 0.824 0.000) 1.805 2.419 ( 1.835 1.966 0.000) 2.690 2.424 ( 1.314 1.490 0.000) 1.987 2.456 ( 2.711 2.339 0.000) 3.580 2.472 ( 1.013 0.580 0.000) 1.167 2.996 ( 0.951 0.926 0.000) 1.328 3.029 ( -2.271 -2.286 0.000) 3.222 3.221 ( -3.264 -3.145 0.000) 4.533 3.233 ( -4.305 -4.139 0.000) 5.972 3.467 ( -0.795 -1.200 0.000) 1.440 3.470 ( -0.984 -1.466 0.000) 1.765 3.602 ( 0.213 0.355 0.000) 0.414 3.608 ( -0.563 -0.319 0.000) 0.647 3.630 ( 0.325 0.181 0.000) 0.372 3.632 ( 0.020 -0.048 0.000) 0.053 3.938 ( 1.132 1.335 0.000) 1.751 3.955 ( -0.132 -0.017 0.000) 0.133 4.043 ( 2.128 2.118 0.000) 3.002 4.101 ( -3.295 -3.370 0.000) 4.713 4.218 ( 2.510 3.043 0.000) 3.945 4.280 ( -2.758 1.457 0.000) 3.119 4.292 ( 3.384 -0.706 0.000) 3.457 4.306 ( 2.986 2.482 0.000) 3.883 4.338 ( -0.785 -1.133 0.000) 1.378 4.362 ( -1.896 -2.177 0.000) 2.887 4.412 ( 2.012 2.292 0.000) 3.050 4.418 ( 1.063 0.890 0.000) 1.386 4.456 ( -1.624 -1.441 0.000) 2.171 4.504 ( -4.435 -3.023 0.000) 5.367 4.540 ( -0.960 -1.932 0.000) 2.157 4.557 ( -2.112 -2.326 0.000) 3.142 4.720 ( -0.939 -0.454 0.000) 1.043 4.728 ( -1.708 -1.294 0.000) 2.142 4.762 ( -1.061 -1.658 0.000) 1.968 4.765 ( -1.213 -1.825 0.000) 2.191 4.892 ( -0.192 -0.131 0.000) 0.233 4.895 ( -0.376 -0.356 0.000) 0.518 4.901 ( -0.483 -0.362 0.000) 0.604 4.907 ( -1.118 -1.034 0.000) 1.523 5.126 ( 2.492 2.749 0.000) 3.710 5.179 ( 1.017 2.167 0.000) 2.394 5.189 ( -0.382 -1.667 0.000) 1.710 5.262 ( -3.752 -4.372 0.000) 5.761 5.353 ( 2.347 2.599 0.000) 3.502 5.364 ( 3.700 3.047 0.000) 4.793 5.387 ( -0.531 1.074 0.000) 1.199 5.446 ( 1.460 -2.866 0.000) 3.217 5.448 ( -4.284 0.647 0.000) 4.332 5.473 ( -1.293 -1.597 0.000) 2.055 5.493 ( -0.173 -0.635 0.000) 0.658 5.496 ( -0.286 -1.183 0.000) 1.218 5.528 ( -0.120 -0.015 0.000) 0.121 5.530 ( -0.249 -0.168 0.000) 0.300 5.573 ( 0.293 0.413 0.000) 0.507 5.581 ( -0.502 -0.401 0.000) 0.643 5.607 ( 0.056 0.042 0.000) 0.070 5.611 ( -0.389 -0.394 0.000) 0.553 5.780 ( 3.583 3.587 0.000) 5.070 5.789 ( 3.269 3.330 0.000) 4.666 5.853 ( 2.531 2.507 0.000) 3.563 5.892 ( -0.889 -0.889 0.000) 1.257 ======================= Grid point 31 (8/11) ======================= q-point: ( 0.20 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 23 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.426 ( 6.406 6.406 6.406) 11.095 0.426 ( 6.406 6.406 6.406) 11.095 0.473 ( -0.757 -0.757 -0.757) 1.311 0.589 ( -3.986 -3.986 -3.986) 6.904 0.607 ( 2.936 2.936 2.936) 5.085 0.607 ( 2.936 2.936 2.936) 5.085 0.751 ( 0.605 0.605 0.605) 1.048 0.758 ( 2.530 2.530 2.530) 4.382 0.758 ( 2.530 2.530 2.530) 4.382 0.795 ( -0.367 -0.367 -0.367) 0.636 0.795 ( -0.367 -0.367 -0.367) 0.636 0.818 ( -0.722 -0.722 -0.722) 1.250 0.917 ( 2.214 2.214 2.214) 3.834 0.946 ( 0.209 0.209 0.209) 0.363 0.946 ( 0.209 0.209 0.209) 0.363 0.965 ( 5.597 5.597 5.597) 9.695 1.033 ( -0.669 -0.669 -0.669) 1.158 1.033 ( -0.669 -0.669 -0.669) 1.158 1.036 ( -0.684 -0.684 -0.684) 1.185 1.092 ( -1.226 -1.226 -1.226) 2.124 1.114 ( -0.886 -0.886 -0.886) 1.534 1.114 ( -0.886 -0.886 -0.886) 1.534 1.184 ( -0.199 -0.199 -0.199) 0.345 1.184 ( -0.199 -0.199 -0.199) 0.345 1.243 ( 1.891 1.891 1.891) 3.275 1.243 ( 1.891 1.891 1.891) 3.275 1.283 ( 2.244 2.244 2.244) 3.887 1.319 ( 0.978 0.978 0.978) 1.693 1.319 ( 0.978 0.978 0.978) 1.693 1.324 ( -0.607 -0.607 -0.607) 1.051 1.359 ( -0.353 -0.353 -0.353) 0.611 1.359 ( -0.353 -0.353 -0.353) 0.611 1.409 ( -0.022 -0.022 -0.022) 0.038 1.420 ( 0.183 0.183 0.183) 0.317 1.420 ( 0.183 0.183 0.183) 0.317 1.426 ( -0.481 -0.481 -0.481) 0.834 1.482 ( 0.095 0.095 0.095) 0.164 1.482 ( 0.095 0.095 0.095) 0.164 1.523 ( 1.832 1.832 1.832) 3.174 1.523 ( 1.832 1.832 1.832) 3.174 1.540 ( 1.451 1.451 1.451) 2.513 1.617 ( 0.795 0.795 0.795) 1.376 1.617 ( 0.795 0.795 0.795) 1.376 1.662 ( -2.112 -2.112 -2.112) 3.658 1.714 ( 1.551 1.551 1.551) 2.687 1.714 ( 1.551 1.551 1.551) 2.687 1.792 ( -1.413 -1.413 -1.413) 2.447 1.792 ( -1.413 -1.413 -1.413) 2.447 1.798 ( 2.661 2.661 2.661) 4.609 1.812 ( 2.667 2.667 2.667) 4.620 1.841 ( -1.638 -1.638 -1.638) 2.837 1.841 ( -1.638 -1.638 -1.638) 2.837 1.898 ( 0.426 0.426 0.426) 0.738 1.986 ( -0.723 -0.723 -0.723) 1.252 2.007 ( -1.342 -1.342 -1.342) 2.324 2.007 ( -1.342 -1.342 -1.342) 2.324 2.029 ( 0.045 0.045 0.045) 0.078 2.029 ( 0.045 0.045 0.045) 0.078 2.046 ( -1.132 -1.132 -1.132) 1.961 2.105 ( 0.454 0.454 0.454) 0.787 2.115 ( 0.166 0.166 0.166) 0.287 2.115 ( 0.166 0.166 0.166) 0.287 2.138 ( -0.362 -0.362 -0.362) 0.627 2.138 ( -0.362 -0.362 -0.362) 0.627 2.156 ( 2.251 2.251 2.251) 3.899 2.208 ( 0.663 0.663 0.663) 1.149 2.208 ( 0.663 0.663 0.663) 1.149 2.244 ( 1.014 1.014 1.014) 1.757 2.265 ( 0.929 0.929 0.929) 1.609 2.265 ( 0.929 0.929 0.929) 1.609 2.338 ( 0.685 0.685 0.685) 1.186 2.338 ( 0.685 0.685 0.685) 1.186 2.348 ( 1.307 1.307 1.307) 2.264 2.364 ( 1.376 1.376 1.376) 2.384 2.364 ( 1.376 1.376 1.376) 2.384 2.453 ( 0.415 0.415 0.415) 0.719 2.969 ( 0.225 0.225 0.225) 0.389 3.113 ( -2.077 -2.077 -2.077) 3.597 3.383 ( -5.415 -5.415 -5.415) 9.379 3.383 ( -5.415 -5.415 -5.415) 9.379 3.421 ( -3.934 -3.934 -3.934) 6.815 3.576 ( 0.794 0.794 0.794) 1.375 3.576 ( 0.794 0.794 0.794) 1.375 3.632 ( -0.383 -0.383 -0.383) 0.663 3.632 ( -0.383 -0.383 -0.383) 0.663 3.636 ( -0.142 -0.142 -0.142) 0.246 3.940 ( 1.194 1.194 1.194) 2.068 3.948 ( 0.054 0.054 0.054) 0.094 3.948 ( 0.054 0.054 0.054) 0.094 4.114 ( 2.719 2.719 2.719) 4.709 4.141 ( 4.971 4.971 4.971) 8.610 4.141 ( 4.971 4.971 4.971) 8.610 4.225 ( -3.013 -3.013 -3.013) 5.219 4.363 ( 0.348 0.348 0.348) 0.603 4.387 ( -0.029 -0.029 -0.029) 0.051 4.387 ( -0.029 -0.029 -0.029) 0.051 4.413 ( 0.410 0.410 0.410) 0.710 4.483 ( -4.788 -4.788 -4.788) 8.293 4.483 ( -4.788 -4.788 -4.788) 8.293 4.601 ( -0.905 -0.905 -0.905) 1.567 4.617 ( -1.636 -1.636 -1.636) 2.833 4.617 ( -1.636 -1.636 -1.636) 2.833 4.787 ( -1.914 -1.914 -1.914) 3.315 4.787 ( -1.914 -1.914 -1.914) 3.315 4.802 ( -1.962 -1.962 -1.962) 3.398 4.843 ( -2.246 -2.246 -2.246) 3.890 4.843 ( -2.246 -2.246 -2.246) 3.890 4.914 ( -1.781 -1.781 -1.781) 3.085 4.914 ( -1.781 -1.781 -1.781) 3.085 4.993 ( -4.222 -4.222 -4.222) 7.312 5.095 ( 2.092 2.092 2.092) 3.623 5.095 ( 2.092 2.092 2.092) 3.623 5.219 ( 1.180 1.180 1.180) 2.044 5.219 ( 1.180 1.180 1.180) 2.044 5.292 ( 2.673 2.673 2.673) 4.630 5.375 ( -3.083 -3.083 -3.083) 5.339 5.439 ( 0.436 0.436 0.436) 0.756 5.439 ( 0.436 0.436 0.436) 0.756 5.463 ( -0.412 -0.412 -0.412) 0.714 5.495 ( -0.739 -0.739 -0.739) 1.280 5.495 ( -0.739 -0.739 -0.739) 1.280 5.533 ( -0.609 -0.609 -0.609) 1.055 5.539 ( 0.366 0.366 0.366) 0.635 5.539 ( 0.366 0.366 0.366) 0.635 5.576 ( -0.462 -0.462 -0.462) 0.801 5.597 ( 0.331 0.331 0.331) 0.574 5.597 ( 0.331 0.331 0.331) 0.574 5.626 ( -1.443 -1.443 -1.443) 2.499 5.647 ( 4.567 4.567 4.567) 7.909 5.647 ( 4.567 4.567 4.567) 7.909 5.761 ( 4.335 4.335 4.335) 7.509 5.905 ( 1.369 1.369 1.369) 2.370 ======================= Grid point 32 (9/11) ======================= q-point: ( 0.40 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.455 ( -0.416 -1.341 -2.710) 3.052 0.526 ( 0.406 0.368 -1.403) 1.507 0.533 ( 3.025 0.496 1.245) 3.308 0.571 ( 5.944 0.238 1.530) 6.143 0.641 ( 1.558 4.022 3.439) 5.516 0.710 ( -0.590 -0.702 3.650) 3.764 0.723 ( -0.219 -0.160 1.263) 1.292 0.752 ( 0.328 -0.528 -2.931) 2.996 0.774 ( 0.072 1.556 1.493) 2.158 0.796 ( 1.535 -0.158 -0.354) 1.583 0.827 ( 1.992 3.113 -0.320) 3.710 0.831 ( 0.585 -0.077 2.616) 2.682 0.876 ( -1.888 3.120 0.929) 3.764 0.918 ( -2.275 0.534 1.311) 2.680 0.973 ( -0.869 -0.933 0.231) 1.296 0.982 ( -2.166 -0.496 1.361) 2.606 1.015 ( -0.332 -1.595 -2.182) 2.723 1.044 ( -0.732 -1.047 -0.827) 1.522 1.047 ( 1.443 -1.015 -1.584) 2.371 1.091 ( -0.902 -2.201 -2.350) 3.344 1.125 ( 1.272 -1.830 -2.798) 3.578 1.147 ( 1.929 0.756 0.352) 2.102 1.182 ( 1.137 0.661 -0.010) 1.315 1.202 ( 3.042 -2.669 -0.607) 4.092 1.245 ( -0.377 3.258 2.216) 3.958 1.256 ( 0.462 4.525 2.089) 5.005 1.288 ( -2.067 1.918 0.339) 2.840 1.329 ( -0.029 1.345 1.562) 2.061 1.335 ( 0.891 -0.204 2.535) 2.694 1.351 ( 1.638 2.231 2.417) 3.675 1.355 ( 0.641 -1.084 0.489) 1.351 1.369 ( 2.331 -0.238 1.113) 2.594 1.382 ( -0.578 -0.695 -1.843) 2.053 1.424 ( -0.169 1.440 -0.445) 1.516 1.432 ( 0.214 0.535 0.230) 0.620 1.441 ( 0.570 -0.689 0.874) 1.250 1.457 ( -0.748 1.706 0.419) 1.910 1.475 ( -0.535 -0.324 1.101) 1.266 1.530 ( -2.958 3.476 4.381) 6.326 1.564 ( 1.116 3.005 3.022) 4.405 1.580 ( 1.452 1.307 0.344) 1.984 1.604 ( -0.388 3.323 1.283) 3.583 1.639 ( 1.609 0.815 2.731) 3.273 1.684 ( 3.337 0.314 0.368) 3.372 1.695 ( -1.778 2.469 1.217) 3.277 1.751 ( -0.800 -1.411 -1.528) 2.228 1.756 ( 0.375 1.957 0.380) 2.028 1.769 ( -1.415 -0.060 -0.905) 1.681 1.800 ( -1.002 -0.313 -0.736) 1.282 1.828 ( -0.587 -0.896 -0.732) 1.297 1.862 ( 3.448 0.130 1.855) 3.917 1.868 ( 1.951 -0.138 1.545) 2.493 1.906 ( -0.018 0.353 1.730) 1.766 1.953 ( -1.762 0.137 1.007) 2.034 1.969 ( -0.372 -0.356 -2.198) 2.257 1.992 ( -1.984 -1.523 -1.611) 2.975 2.021 ( 0.105 -0.835 -1.362) 1.601 2.035 ( -0.477 -0.507 -0.642) 0.947 2.059 ( 0.611 -1.701 -1.589) 2.407 2.087 ( 0.205 0.092 -0.607) 0.647 2.099 ( -0.199 -1.850 0.550) 1.941 2.119 ( -1.279 1.081 0.682) 1.808 2.137 ( 0.719 0.098 0.324) 0.795 2.169 ( 0.808 -0.169 0.907) 1.227 2.181 ( 0.633 0.244 -0.159) 0.696 2.209 ( 0.593 0.188 0.275) 0.680 2.227 ( 0.498 1.019 -1.998) 2.297 2.257 ( 1.244 1.670 0.584) 2.163 2.276 ( -0.838 2.514 1.547) 3.069 2.291 ( 0.686 -0.503 1.716) 1.915 2.349 ( 1.146 -0.260 -0.983) 1.532 2.357 ( 0.519 -0.454 -0.130) 0.701 2.372 ( 1.106 0.427 4.659) 4.807 2.393 ( 1.613 2.481 -0.379) 2.983 2.413 ( 2.406 1.744 1.948) 3.553 2.454 ( -0.141 1.412 1.121) 1.809 2.986 ( 1.869 -0.666 -0.682) 2.098 3.055 ( -3.777 -0.941 -0.950) 4.007 3.277 ( -3.405 -4.212 -4.326) 6.932 3.310 ( -2.817 -5.309 -4.378) 7.436 3.364 ( -1.996 -4.555 -5.429) 7.363 3.576 ( -0.733 2.369 0.337) 2.502 3.586 ( 0.284 -0.106 1.671) 1.699 3.612 ( -0.468 0.670 0.903) 1.218 3.632 ( -0.070 -0.413 -0.375) 0.562 3.635 ( 0.038 -0.250 -0.524) 0.582 3.931 ( -0.325 0.842 1.392) 1.659 3.936 ( -0.394 0.856 0.537) 1.085 4.022 ( 5.091 -1.395 -1.382) 5.457 4.138 ( -5.079 -1.093 -0.946) 5.281 4.176 ( 3.794 0.722 0.719) 3.929 4.235 ( 4.646 0.865 1.376) 4.923 4.248 ( 3.467 -0.578 -0.919) 3.633 4.345 ( -4.078 1.685 0.096) 4.414 4.355 ( -3.210 -0.143 1.078) 3.389 4.370 ( -1.176 -0.010 -0.005) 1.176 4.407 ( 1.343 0.670 0.722) 1.666 4.421 ( -0.026 1.029 0.595) 1.189 4.436 ( -1.021 -3.179 -2.821) 4.371 4.529 ( -5.253 0.471 0.825) 5.338 4.590 ( -0.229 -1.671 -1.679) 2.380 4.611 ( -0.261 -1.930 -2.228) 2.959 4.746 ( -0.629 -1.993 -0.780) 2.231 4.760 ( -1.498 -1.040 -1.380) 2.287 4.777 ( -1.853 -1.290 -2.445) 3.329 4.793 ( -0.130 -2.747 -2.952) 4.034 4.845 ( 0.067 -4.716 -3.603) 5.935 4.880 ( -1.322 -0.030 -2.155) 2.528 4.892 ( -0.474 -1.628 -0.334) 1.728 4.941 ( -0.961 -2.942 -2.811) 4.181 5.104 ( 0.219 2.398 2.867) 3.745 5.153 ( 1.850 1.533 1.596) 2.885 5.205 ( -0.431 1.873 1.272) 2.305 5.282 ( 1.556 -0.721 -1.294) 2.148 5.329 ( 1.443 -1.521 -1.747) 2.729 5.341 ( 0.806 1.070 2.131) 2.517 5.399 ( -1.655 0.666 1.967) 2.655 5.416 ( -3.526 0.315 -0.892) 3.651 5.471 ( 0.527 -1.154 -1.278) 1.801 5.482 ( 0.080 -1.461 -1.076) 1.816 5.492 ( -0.375 -1.831 -1.975) 2.719 5.519 ( -0.472 -0.139 -0.537) 0.728 5.542 ( 0.168 0.421 0.478) 0.659 5.546 ( 0.162 0.500 0.291) 0.601 5.575 ( 0.408 -0.512 -0.339) 0.737 5.588 ( -0.637 -0.225 -0.119) 0.686 5.603 ( 0.145 -0.423 -0.509) 0.677 5.607 ( -0.546 -0.839 -0.818) 1.292 5.717 ( 2.288 4.890 4.952) 7.326 5.750 ( 3.791 4.546 4.538) 7.459 5.839 ( 3.733 2.958 2.953) 5.604 5.907 ( -1.305 2.488 2.490) 3.754 ======================= Grid point 37 (10/11) ======================= q-point: ( 0.40 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.417 ( -1.188 -1.712 -0.243) 2.098 0.478 ( -1.665 -1.925 -3.524) 4.347 0.582 ( 2.407 -0.001 1.599) 2.890 0.599 ( 0.542 3.740 1.646) 4.122 0.691 ( 1.153 0.033 1.441) 1.846 0.714 ( -1.145 1.560 -0.120) 1.938 0.756 ( 1.927 -1.050 -1.184) 2.493 0.775 ( 0.573 2.045 1.069) 2.377 0.790 ( 2.351 2.613 -0.538) 3.556 0.803 ( 0.336 1.682 1.076) 2.024 0.831 ( 1.101 1.719 0.046) 2.042 0.880 ( 3.604 -0.193 -0.816) 3.700 0.902 ( 0.481 1.401 -0.759) 1.665 0.939 ( 1.020 -1.033 1.671) 2.213 0.961 ( -3.545 -0.032 0.031) 3.545 0.973 ( -0.017 -1.068 1.470) 1.817 0.992 ( -0.863 -1.016 0.133) 1.339 1.013 ( -2.292 1.130 -0.568) 2.618 1.015 ( -0.904 -2.452 -0.593) 2.680 1.057 ( -2.089 -2.124 -1.886) 3.526 1.096 ( 1.449 -0.840 -3.406) 3.796 1.129 ( 0.098 -0.835 -1.417) 1.648 1.163 ( -1.686 0.065 -2.501) 3.017 1.188 ( -2.055 -1.666 -1.576) 3.079 1.291 ( 1.632 1.096 2.458) 3.147 1.302 ( 1.660 0.415 2.139) 2.739 1.310 ( 1.316 0.508 2.423) 2.804 1.327 ( 0.002 -0.904 0.987) 1.338 1.332 ( -1.188 -0.101 0.912) 1.501 1.342 ( 0.010 -0.669 0.534) 0.856 1.356 ( -1.028 0.900 0.330) 1.405 1.375 ( 0.812 0.410 -0.185) 0.929 1.404 ( -1.421 1.513 1.465) 2.541 1.427 ( -1.093 -0.570 0.583) 1.364 1.443 ( 1.058 -0.021 0.447) 1.149 1.456 ( -0.070 -0.219 0.802) 0.834 1.483 ( 2.408 1.014 0.517) 2.663 1.526 ( 6.094 6.766 5.532) 10.655 1.583 ( 0.613 1.795 4.116) 4.532 1.600 ( 0.635 0.847 1.698) 2.001 1.628 ( 2.083 0.400 2.738) 3.464 1.640 ( 1.724 -0.205 2.286) 2.871 1.675 ( 1.251 3.406 -1.450) 3.908 1.691 ( 1.841 -0.249 1.579) 2.438 1.713 ( -1.494 -1.243 -0.533) 2.015 1.729 ( -1.083 1.056 1.714) 2.286 1.754 ( -0.344 -1.449 -0.232) 1.507 1.755 ( -0.864 -0.422 0.779) 1.237 1.800 ( 1.112 -1.182 2.392) 2.890 1.823 ( 0.993 -0.070 0.993) 1.406 1.860 ( -1.513 0.763 0.221) 1.709 1.888 ( -0.140 0.498 1.254) 1.357 1.915 ( -1.130 0.275 1.435) 1.847 1.934 ( -0.238 -1.539 -0.635) 1.681 1.946 ( -0.785 0.571 1.455) 1.749 1.988 ( -0.782 -2.468 0.861) 2.729 2.019 ( 1.675 2.426 -3.706) 4.736 2.040 ( 0.397 1.385 -3.451) 3.740 2.057 ( 0.340 1.175 -3.001) 3.241 2.071 ( 0.454 -0.927 -2.340) 2.557 2.104 ( -0.980 0.001 -0.121) 0.988 2.122 ( 0.650 -1.142 -3.315) 3.566 2.130 ( -1.198 -0.492 -1.654) 2.101 2.159 ( 0.572 0.881 0.174) 1.065 2.206 ( -0.733 0.719 2.195) 2.423 2.211 ( 1.199 -0.207 1.002) 1.576 2.222 ( 0.417 -0.979 0.361) 1.124 2.271 ( 0.981 0.666 2.972) 3.200 2.298 ( 0.615 0.730 1.924) 2.148 2.321 ( -0.815 -0.910 1.450) 1.896 2.328 ( 1.052 1.401 1.538) 2.331 2.357 ( -0.079 -0.356 0.544) 0.655 2.388 ( 0.005 1.246 2.234) 2.558 2.450 ( 1.397 2.630 0.711) 3.062 2.454 ( 3.144 1.841 0.482) 3.675 2.474 ( 0.896 0.590 0.242) 1.100 2.975 ( -0.215 -0.229 -1.904) 1.930 3.033 ( -1.171 -1.181 0.207) 1.676 3.200 ( -2.806 -3.268 -2.110) 4.797 3.211 ( -3.998 -3.278 -2.351) 5.679 3.309 ( -1.543 -1.845 -8.591) 8.921 3.573 ( -0.230 -0.750 3.043) 3.143 3.597 ( -0.293 0.145 -0.309) 0.450 3.615 ( -0.193 -0.250 0.499) 0.590 3.627 ( -0.040 0.116 -0.234) 0.265 3.631 ( 0.149 0.018 -0.296) 0.332 3.943 ( 0.653 0.771 0.509) 1.131 3.955 ( 0.058 0.060 -0.091) 0.123 4.014 ( 0.745 0.681 -2.267) 2.482 4.111 ( -1.566 -1.240 0.211) 2.009 4.190 ( 0.664 0.498 -1.087) 1.367 4.211 ( -1.676 -2.033 -4.068) 4.847 4.247 ( -0.237 0.252 -4.242) 4.256 4.354 ( 0.147 -0.636 1.674) 1.797 4.357 ( -0.616 -0.206 0.871) 1.086 4.396 ( 1.886 1.726 3.926) 4.685 4.406 ( -0.191 -0.272 -2.349) 2.372 4.438 ( 3.545 1.923 2.167) 4.579 4.439 ( 0.502 2.481 1.072) 2.749 4.535 ( -4.387 0.307 0.331) 4.410 4.540 ( -0.399 -5.040 1.096) 5.173 4.561 ( -1.437 -1.497 0.164) 2.082 4.720 ( -1.008 -0.535 0.038) 1.142 4.728 ( -1.674 -1.237 -0.079) 2.083 4.745 ( -0.446 -2.076 -1.160) 2.420 4.761 ( -1.064 -0.586 -1.400) 1.854 4.799 ( -1.067 -0.624 -5.064) 5.213 4.858 ( -0.470 -1.289 -2.201) 2.594 4.882 ( -0.880 0.044 -2.364) 2.523 4.904 ( -0.470 -0.787 -3.379) 3.501 5.151 ( 1.695 2.039 1.566) 3.079 5.178 ( 1.546 1.165 -0.116) 1.939 5.211 ( -0.618 -0.418 3.403) 3.484 5.250 ( -3.048 -3.248 -1.263) 4.631 5.331 ( 3.322 2.996 -1.733) 4.797 5.381 ( 0.588 1.267 0.108) 1.401 5.398 ( -0.311 0.076 0.705) 0.774 5.424 ( 0.087 -0.833 -0.881) 1.215 5.442 ( -2.154 -1.582 -0.733) 2.771 5.451 ( -0.633 -0.864 -1.293) 1.679 5.464 ( -0.923 -0.849 -1.756) 2.158 5.515 ( 0.045 -0.163 0.613) 0.636 5.545 ( -0.040 0.018 1.117) 1.118 5.547 ( -0.036 -0.205 1.113) 1.133 5.573 ( 0.192 0.352 -0.166) 0.434 5.581 ( -0.478 -0.446 -0.030) 0.654 5.593 ( -0.386 -0.394 -1.097) 1.228 5.600 ( -0.096 -0.125 -1.162) 1.172 5.810 ( 3.350 3.460 3.395) 5.893 5.825 ( 3.077 2.962 3.245) 5.364 5.876 ( 0.563 0.587 2.136) 2.286 5.944 ( 1.085 1.080 4.235) 4.503 ======================= Grid point 62 (11/11) ======================= q-point: ( 0.40 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 23 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.391 ( -3.643 -3.643 -3.643) 6.310 0.442 ( 1.682 1.682 1.682) 2.913 0.623 ( 1.555 1.555 1.555) 2.693 0.623 ( 1.555 1.555 1.555) 2.693 0.700 ( -1.069 -1.069 -1.069) 1.852 0.733 ( -0.134 -0.134 -0.134) 0.232 0.733 ( -0.134 -0.134 -0.134) 0.232 0.741 ( -1.533 -1.533 -1.533) 2.655 0.831 ( 2.695 2.695 2.695) 4.667 0.831 ( 2.695 2.695 2.695) 4.667 0.854 ( -0.813 -0.813 -0.813) 1.408 0.871 ( 0.294 0.294 0.294) 0.509 0.871 ( 0.294 0.294 0.294) 0.509 0.966 ( 0.217 0.217 0.217) 0.375 0.966 ( 0.217 0.217 0.217) 0.375 0.984 ( -0.756 -0.756 -0.756) 1.309 1.002 ( -1.149 -1.149 -1.149) 1.990 1.002 ( -1.149 -1.149 -1.149) 1.990 1.014 ( 0.820 0.820 0.820) 1.420 1.037 ( -0.446 -0.446 -0.446) 0.773 1.037 ( -0.446 -0.446 -0.446) 0.773 1.114 ( -0.716 -0.716 -0.716) 1.241 1.114 ( -0.716 -0.716 -0.716) 1.241 1.150 ( -2.607 -2.607 -2.607) 4.516 1.316 ( 0.335 0.335 0.335) 0.580 1.316 ( 0.335 0.335 0.335) 0.580 1.328 ( -0.322 -0.322 -0.322) 0.558 1.338 ( 0.217 0.217 0.217) 0.375 1.341 ( 0.045 0.045 0.045) 0.079 1.341 ( 0.045 0.045 0.045) 0.079 1.388 ( 1.234 1.234 1.234) 2.138 1.388 ( 1.234 1.234 1.234) 2.138 1.404 ( 0.100 0.100 0.100) 0.173 1.449 ( 0.525 0.525 0.525) 0.909 1.449 ( 0.525 0.525 0.525) 0.909 1.484 ( 0.757 0.757 0.757) 1.310 1.484 ( 0.757 0.757 0.757) 1.310 1.593 ( 0.978 0.978 0.978) 1.694 1.628 ( -0.661 -0.661 -0.661) 1.144 1.628 ( -0.661 -0.661 -0.661) 1.144 1.663 ( 4.397 4.397 4.397) 7.616 1.678 ( 0.545 0.545 0.545) 0.944 1.678 ( 0.545 0.545 0.545) 0.944 1.714 ( 3.155 3.155 3.155) 5.464 1.724 ( -0.920 -0.920 -0.920) 1.594 1.724 ( -0.920 -0.920 -0.920) 1.594 1.777 ( 1.132 1.132 1.132) 1.961 1.777 ( 1.132 1.132 1.132) 1.961 1.852 ( 1.479 1.479 1.479) 2.561 1.852 ( 1.479 1.479 1.479) 2.561 1.864 ( 0.332 0.332 0.332) 0.575 1.910 ( 0.493 0.493 0.493) 0.853 1.934 ( -0.619 -0.619 -0.619) 1.072 1.934 ( -0.619 -0.619 -0.619) 1.072 1.938 ( 0.752 0.752 0.752) 1.302 1.985 ( 0.636 0.636 0.636) 1.102 2.007 ( 0.098 0.098 0.098) 0.169 2.007 ( 0.098 0.098 0.098) 0.169 2.008 ( -0.384 -0.384 -0.384) 0.666 2.064 ( -1.151 -1.151 -1.151) 1.993 2.064 ( -1.151 -1.151 -1.151) 1.993 2.073 ( -1.436 -1.436 -1.436) 2.488 2.134 ( -0.621 -0.621 -0.621) 1.075 2.134 ( -0.621 -0.621 -0.621) 1.075 2.229 ( 0.720 0.720 0.720) 1.247 2.232 ( 0.414 0.414 0.414) 0.717 2.232 ( 0.414 0.414 0.414) 0.717 2.305 ( 0.835 0.835 0.835) 1.446 2.323 ( -0.062 -0.062 -0.062) 0.108 2.323 ( -0.062 -0.062 -0.062) 0.108 2.353 ( 0.656 0.656 0.656) 1.135 2.353 ( 0.656 0.656 0.656) 1.135 2.468 ( 1.929 1.929 1.929) 3.341 2.470 ( 1.695 1.695 1.695) 2.935 2.470 ( 1.695 1.695 1.695) 2.935 2.485 ( 0.818 0.818 0.818) 1.416 2.939 ( -1.475 -1.475 -1.475) 2.555 3.037 ( 0.252 0.252 0.252) 0.437 3.158 ( -2.304 -2.304 -2.304) 3.991 3.158 ( -2.304 -2.304 -2.304) 3.991 3.186 ( -3.629 -3.629 -3.629) 6.286 3.592 ( -0.201 -0.201 -0.201) 0.348 3.592 ( -0.201 -0.201 -0.201) 0.348 3.622 ( -0.100 -0.100 -0.100) 0.174 3.622 ( -0.100 -0.100 -0.100) 0.174 3.623 ( -0.219 -0.219 -0.219) 0.379 3.952 ( 0.119 0.119 0.119) 0.205 3.952 ( 0.119 0.119 0.119) 0.205 3.978 ( -1.260 -1.260 -1.260) 2.182 4.113 ( 0.576 0.576 0.576) 0.997 4.158 ( -2.150 -2.150 -2.150) 3.723 4.158 ( -2.150 -2.150 -2.150) 3.723 4.207 ( 0.408 0.408 0.408) 0.706 4.366 ( 0.046 0.046 0.046) 0.079 4.371 ( -0.286 -0.286 -0.286) 0.495 4.371 ( -0.286 -0.286 -0.286) 0.495 4.449 ( 0.558 0.558 0.558) 0.967 4.477 ( 2.430 2.430 2.430) 4.209 4.477 ( 2.430 2.430 2.430) 4.209 4.541 ( -0.337 -0.337 -0.337) 0.584 4.541 ( -0.337 -0.337 -0.337) 0.584 4.559 ( -0.436 -0.436 -0.436) 0.755 4.721 ( -0.576 -0.576 -0.576) 0.998 4.721 ( -0.576 -0.576 -0.576) 0.998 4.723 ( -0.767 -0.767 -0.767) 1.329 4.731 ( -1.286 -1.286 -1.286) 2.228 4.731 ( -1.286 -1.286 -1.286) 2.228 4.838 ( -1.252 -1.252 -1.252) 2.169 4.842 ( -1.225 -1.225 -1.225) 2.122 4.842 ( -1.225 -1.225 -1.225) 2.122 5.177 ( 0.700 0.700 0.700) 1.212 5.177 ( 0.700 0.700 0.700) 1.212 5.212 ( -1.838 -1.838 -1.838) 3.183 5.299 ( 1.440 1.440 1.440) 2.495 5.299 ( 1.440 1.440 1.440) 2.495 5.353 ( -1.851 -1.851 -1.851) 3.206 5.419 ( 1.173 1.173 1.173) 2.032 5.419 ( -1.101 -1.101 -1.101) 1.908 5.419 ( -1.101 -1.101 -1.101) 1.908 5.439 ( -0.342 -0.342 -0.342) 0.592 5.439 ( -0.342 -0.342 -0.342) 0.592 5.520 ( 0.078 0.078 0.078) 0.135 5.560 ( 0.279 0.279 0.279) 0.484 5.560 ( 0.279 0.279 0.279) 0.484 5.567 ( -0.135 -0.135 -0.135) 0.234 5.578 ( -0.435 -0.435 -0.435) 0.753 5.580 ( -0.437 -0.437 -0.437) 0.756 5.580 ( -0.437 -0.437 -0.437) 0.756 5.878 ( 2.421 2.421 2.421) 4.193 5.878 ( 2.421 2.421 2.421) 4.193 5.906 ( 0.535 0.535 0.535) 0.927 6.007 ( 1.988 1.988 1.988) 3.444 =================== 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 3/16500 10.0 2.966 2.966 2.966 0.000 0.000 0.000 3/16500 20.0 0.975 0.975 0.975 0.000 0.000 0.000 3/16500 30.0 0.599 0.599 0.599 0.000 0.000 0.000 3/16500 40.0 0.443 0.443 0.443 0.000 0.000 0.000 3/16500 50.0 0.356 0.356 0.356 0.000 0.000 0.000 3/16500 60.0 0.299 0.299 0.299 0.000 0.000 0.000 3/16500 70.0 0.259 0.259 0.259 0.000 0.000 0.000 3/16500 80.0 0.228 0.228 0.228 0.000 0.000 0.000 3/16500 90.0 0.205 0.205 0.205 0.000 0.000 0.000 3/16500 100.0 0.185 0.185 0.185 0.000 0.000 0.000 3/16500 110.0 0.169 0.169 0.169 0.000 0.000 0.000 3/16500 120.0 0.156 0.156 0.156 0.000 0.000 0.000 3/16500 130.0 0.145 0.145 0.145 0.000 0.000 0.000 3/16500 140.0 0.135 0.135 0.135 0.000 0.000 0.000 3/16500 150.0 0.126 0.126 0.126 0.000 0.000 0.000 3/16500 160.0 0.119 0.119 0.119 0.000 0.000 0.000 3/16500 170.0 0.112 0.112 0.112 0.000 0.000 0.000 3/16500 180.0 0.106 0.106 0.106 0.000 0.000 0.000 3/16500 190.0 0.100 0.100 0.100 0.000 0.000 0.000 3/16500 200.0 0.096 0.096 0.096 0.000 0.000 0.000 3/16500 210.0 0.091 0.091 0.091 0.000 0.000 0.000 3/16500 220.0 0.087 0.087 0.087 0.000 0.000 0.000 3/16500 230.0 0.083 0.083 0.083 0.000 0.000 0.000 3/16500 240.0 0.080 0.080 0.080 0.000 0.000 0.000 3/16500 250.0 0.077 0.077 0.077 0.000 0.000 0.000 3/16500 260.0 0.074 0.074 0.074 0.000 0.000 0.000 3/16500 270.0 0.071 0.071 0.071 0.000 0.000 0.000 3/16500 280.0 0.069 0.069 0.069 0.000 0.000 0.000 3/16500 290.0 0.066 0.066 0.066 0.000 0.000 0.000 3/16500 300.0 0.064 0.064 0.064 0.000 0.000 0.000 3/16500 310.0 0.062 0.062 0.062 0.000 0.000 0.000 3/16500 320.0 0.060 0.060 0.060 0.000 0.000 0.000 3/16500 330.0 0.058 0.058 0.058 0.000 0.000 0.000 3/16500 340.0 0.057 0.057 0.057 0.000 0.000 0.000 3/16500 350.0 0.055 0.055 0.055 0.000 0.000 0.000 3/16500 360.0 0.054 0.054 0.054 0.000 0.000 0.000 3/16500 370.0 0.052 0.052 0.052 0.000 0.000 0.000 3/16500 380.0 0.051 0.051 0.051 0.000 0.000 0.000 3/16500 390.0 0.050 0.050 0.050 0.000 0.000 0.000 3/16500 400.0 0.048 0.048 0.048 0.000 0.000 0.000 3/16500 410.0 0.047 0.047 0.047 0.000 0.000 0.000 3/16500 420.0 0.046 0.046 0.046 0.000 0.000 0.000 3/16500 430.0 0.045 0.045 0.045 0.000 0.000 0.000 3/16500 440.0 0.044 0.044 0.044 0.000 0.000 0.000 3/16500 450.0 0.043 0.043 0.043 0.000 0.000 0.000 3/16500 460.0 0.042 0.042 0.042 0.000 0.000 0.000 3/16500 470.0 0.041 0.041 0.041 0.000 0.000 0.000 3/16500 480.0 0.040 0.040 0.040 0.000 0.000 0.000 3/16500 490.0 0.039 0.039 0.039 0.000 0.000 0.000 3/16500 500.0 0.039 0.039 0.039 0.000 0.000 0.000 3/16500 510.0 0.038 0.038 0.038 0.000 0.000 0.000 3/16500 520.0 0.037 0.037 0.037 0.000 0.000 0.000 3/16500 530.0 0.037 0.037 0.037 0.000 0.000 0.000 3/16500 540.0 0.036 0.036 0.036 0.000 0.000 0.000 3/16500 550.0 0.035 0.035 0.035 0.000 0.000 0.000 3/16500 560.0 0.035 0.035 0.035 0.000 0.000 0.000 3/16500 570.0 0.034 0.034 0.034 0.000 0.000 0.000 3/16500 580.0 0.033 0.033 0.033 0.000 0.000 0.000 3/16500 590.0 0.033 0.033 0.033 0.000 0.000 0.000 3/16500 600.0 0.032 0.032 0.032 0.000 0.000 0.000 3/16500 610.0 0.032 0.032 0.032 0.000 0.000 0.000 3/16500 620.0 0.031 0.031 0.031 0.000 0.000 0.000 3/16500 630.0 0.031 0.031 0.031 0.000 0.000 0.000 3/16500 640.0 0.030 0.030 0.030 0.000 0.000 0.000 3/16500 650.0 0.030 0.030 0.030 0.000 0.000 0.000 3/16500 660.0 0.029 0.029 0.029 0.000 0.000 0.000 3/16500 670.0 0.029 0.029 0.029 0.000 0.000 0.000 3/16500 680.0 0.028 0.028 0.028 0.000 0.000 0.000 3/16500 690.0 0.028 0.028 0.028 0.000 0.000 0.000 3/16500 700.0 0.028 0.028 0.028 0.000 0.000 0.000 3/16500 710.0 0.027 0.027 0.027 0.000 0.000 0.000 3/16500 720.0 0.027 0.027 0.027 0.000 0.000 0.000 3/16500 730.0 0.027 0.027 0.027 0.000 0.000 0.000 3/16500 740.0 0.026 0.026 0.026 0.000 0.000 0.000 3/16500 750.0 0.026 0.026 0.026 0.000 0.000 0.000 3/16500 760.0 0.025 0.025 0.025 0.000 0.000 0.000 3/16500 770.0 0.025 0.025 0.025 0.000 0.000 0.000 3/16500 780.0 0.025 0.025 0.025 0.000 0.000 0.000 3/16500 790.0 0.025 0.025 0.025 0.000 0.000 0.000 3/16500 800.0 0.024 0.024 0.024 0.000 0.000 0.000 3/16500 810.0 0.024 0.024 0.024 0.000 0.000 0.000 3/16500 820.0 0.024 0.024 0.024 0.000 0.000 0.000 3/16500 830.0 0.023 0.023 0.023 0.000 0.000 0.000 3/16500 840.0 0.023 0.023 0.023 0.000 0.000 0.000 3/16500 850.0 0.023 0.023 0.023 0.000 0.000 0.000 3/16500 860.0 0.023 0.023 0.023 0.000 0.000 0.000 3/16500 870.0 0.022 0.022 0.022 0.000 0.000 0.000 3/16500 880.0 0.022 0.022 0.022 0.000 0.000 0.000 3/16500 890.0 0.022 0.022 0.022 0.000 0.000 0.000 3/16500 900.0 0.022 0.022 0.022 0.000 0.000 0.000 3/16500 910.0 0.021 0.021 0.021 0.000 0.000 0.000 3/16500 920.0 0.021 0.021 0.021 0.000 0.000 0.000 3/16500 930.0 0.021 0.021 0.021 0.000 0.000 0.000 3/16500 940.0 0.021 0.021 0.021 0.000 0.000 0.000 3/16500 950.0 0.020 0.020 0.020 0.000 0.000 0.000 3/16500 960.0 0.020 0.020 0.020 0.000 0.000 0.000 3/16500 970.0 0.020 0.020 0.020 0.000 0.000 0.000 3/16500 980.0 0.020 0.020 0.020 0.000 0.000 0.000 3/16500 990.0 0.020 0.020 0.020 0.000 0.000 0.000 3/16500 1000.0 0.019 0.019 0.019 0.000 0.000 0.000 3/16500 Thermal conductivity related properties were written into "kappa-m555.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 20:27:31]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|