----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:25:34]------------------------- 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: P-43n (218) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.501173710000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.501173710000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.501173710000000 Atomic positions (fractional): *1 P 0.81600055275754 0.81600055275754 0.81600055275754 30.974 2 P 0.68399944724246 0.31600055275754 0.68399944724246 30.974 3 P 0.68399944724246 0.68399944724246 0.31600055275754 30.974 4 P 0.31600055275754 0.68399944724246 0.68399944724246 30.974 5 P 0.18399944724246 0.18399944724246 0.81600055275754 30.974 6 P 0.81600055275754 0.18399944724246 0.18399944724246 30.974 7 P 0.18399944724246 0.81600055275754 0.18399944724246 30.974 8 P 0.31600055275754 0.31600055275754 0.31600055275754 30.974 *9 Ge 0.99864069930321 0.11859747545804 0.30675357512656 72.640 10 Ge 0.50135930069679 0.80675357512656 0.38140252454196 72.640 11 Ge 0.50135930069679 0.19324642487344 0.61859747545804 72.640 12 Ge 0.19324642487344 0.38140252454196 0.49864069930321 72.640 13 Ge 0.80675357512656 0.38140252454196 0.50135930069679 72.640 14 Ge 0.61859747545804 0.50135930069679 0.19324642487344 72.640 15 Ge 0.38140252454196 0.49864069930321 0.19324642487344 72.640 16 Ge 0.30675357512656 0.99864069930321 0.11859747545804 72.640 17 Ge 0.11859747545804 0.30675357512656 0.99864069930321 72.640 18 Ge 0.88140252454196 0.69324642487344 0.99864069930321 72.640 19 Ge 0.30675357512656 0.00135930069679 0.88140252454196 72.640 20 Ge 0.88140252454196 0.30675357512656 0.00135930069679 72.640 21 Ge 0.69324642487344 0.00135930069679 0.11859747545804 72.640 22 Ge 0.69324642487344 0.99864069930321 0.88140252454196 72.640 23 Ge 0.11859747545804 0.69324642487344 0.00135930069679 72.640 24 Ge 0.99864069930321 0.88140252454196 0.69324642487344 72.640 25 Ge 0.00135930069679 0.11859747545804 0.69324642487344 72.640 26 Ge 0.00135930069679 0.88140252454196 0.30675357512656 72.640 27 Ge 0.38140252454196 0.50135930069679 0.80675357512656 72.640 28 Ge 0.61859747545804 0.49864069930321 0.80675357512656 72.640 29 Ge 0.19324642487344 0.61859747545804 0.50135930069679 72.640 30 Ge 0.80675357512656 0.61859747545804 0.49864069930321 72.640 31 Ge 0.49864069930321 0.19324642487344 0.38140252454196 72.640 32 Ge 0.49864069930321 0.80675357512656 0.61859747545804 72.640 *33 Ge 0.18565684814574 0.18565684814574 0.18565684814574 72.640 34 Ge 0.31434315185426 0.68565684814574 0.31434315185426 72.640 35 Ge 0.31434315185426 0.31434315185426 0.68565684814574 72.640 36 Ge 0.68565684814574 0.31434315185426 0.31434315185426 72.640 37 Ge 0.81434315185426 0.81434315185426 0.18565684814574 72.640 38 Ge 0.18565684814574 0.81434315185426 0.81434315185426 72.640 39 Ge 0.81434315185426 0.18565684814574 0.81434315185426 72.640 40 Ge 0.68565684814574 0.68565684814574 0.68565684814574 72.640 *41 Ge 0.00000000000000 0.25000000000000 0.50000000000000 72.640 42 Ge 0.50000000000000 0.00000000000000 0.25000000000000 72.640 43 Ge 0.50000000000000 0.00000000000000 0.75000000000000 72.640 44 Ge 0.75000000000000 0.50000000000000 0.00000000000000 72.640 45 Ge 0.25000000000000 0.50000000000000 0.00000000000000 72.640 46 Ge 0.00000000000000 0.75000000000000 0.50000000000000 72.640 *47 I 0.00000000000000 0.50000000000000 0.25000000000000 126.904 48 I 0.50000000000000 0.75000000000000 0.00000000000000 126.904 49 I 0.50000000000000 0.25000000000000 0.00000000000000 126.904 50 I 0.25000000000000 0.00000000000000 0.50000000000000 126.904 51 I 0.75000000000000 0.00000000000000 0.50000000000000 126.904 52 I 0.00000000000000 0.50000000000000 0.75000000000000 126.904 *53 I 0.00000000000000 0.00000000000000 0.00000000000000 126.904 54 I 0.50000000000000 0.50000000000000 0.50000000000000 126.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.501173710000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.501173710000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.501173710000000 Atomic positions (fractional): *1 P 0.81600055275754 0.81600055275754 0.81600055275754 30.974 > 1 2 P 0.68399944724246 0.31600055275754 0.68399944724246 30.974 > 2 3 P 0.68399944724246 0.68399944724246 0.31600055275754 30.974 > 3 4 P 0.31600055275754 0.68399944724246 0.68399944724246 30.974 > 4 5 P 0.18399944724246 0.18399944724246 0.81600055275754 30.974 > 5 6 P 0.81600055275754 0.18399944724246 0.18399944724246 30.974 > 6 7 P 0.18399944724246 0.81600055275754 0.18399944724246 30.974 > 7 8 P 0.31600055275754 0.31600055275754 0.31600055275754 30.974 > 8 *9 Ge 0.99864069930321 0.11859747545804 0.30675357512656 72.640 > 9 10 Ge 0.50135930069679 0.80675357512656 0.38140252454196 72.640 > 10 11 Ge 0.50135930069679 0.19324642487344 0.61859747545804 72.640 > 11 12 Ge 0.19324642487344 0.38140252454196 0.49864069930321 72.640 > 12 13 Ge 0.80675357512656 0.38140252454196 0.50135930069679 72.640 > 13 14 Ge 0.61859747545804 0.50135930069679 0.19324642487344 72.640 > 14 15 Ge 0.38140252454196 0.49864069930321 0.19324642487344 72.640 > 15 16 Ge 0.30675357512656 0.99864069930321 0.11859747545804 72.640 > 16 17 Ge 0.11859747545804 0.30675357512656 0.99864069930321 72.640 > 17 18 Ge 0.88140252454196 0.69324642487344 0.99864069930321 72.640 > 18 19 Ge 0.30675357512656 0.00135930069679 0.88140252454196 72.640 > 19 20 Ge 0.88140252454196 0.30675357512656 0.00135930069679 72.640 > 20 21 Ge 0.69324642487344 0.00135930069679 0.11859747545804 72.640 > 21 22 Ge 0.69324642487344 0.99864069930321 0.88140252454196 72.640 > 22 23 Ge 0.11859747545804 0.69324642487344 0.00135930069679 72.640 > 23 24 Ge 0.99864069930321 0.88140252454196 0.69324642487344 72.640 > 24 25 Ge 0.00135930069679 0.11859747545804 0.69324642487344 72.640 > 25 26 Ge 0.00135930069679 0.88140252454196 0.30675357512656 72.640 > 26 27 Ge 0.38140252454196 0.50135930069679 0.80675357512656 72.640 > 27 28 Ge 0.61859747545804 0.49864069930321 0.80675357512656 72.640 > 28 29 Ge 0.19324642487344 0.61859747545804 0.50135930069679 72.640 > 29 30 Ge 0.80675357512656 0.61859747545804 0.49864069930321 72.640 > 30 31 Ge 0.49864069930321 0.19324642487344 0.38140252454196 72.640 > 31 32 Ge 0.49864069930321 0.80675357512656 0.61859747545804 72.640 > 32 *33 Ge 0.18565684814574 0.18565684814574 0.18565684814574 72.640 > 33 34 Ge 0.31434315185426 0.68565684814574 0.31434315185426 72.640 > 34 35 Ge 0.31434315185426 0.31434315185426 0.68565684814574 72.640 > 35 36 Ge 0.68565684814574 0.31434315185426 0.31434315185426 72.640 > 36 37 Ge 0.81434315185426 0.81434315185426 0.18565684814574 72.640 > 37 38 Ge 0.18565684814574 0.81434315185426 0.81434315185426 72.640 > 38 39 Ge 0.81434315185426 0.18565684814574 0.81434315185426 72.640 > 39 40 Ge 0.68565684814574 0.68565684814574 0.68565684814574 72.640 > 40 *41 Ge 0.00000000000000 0.25000000000000 0.50000000000000 72.640 > 41 42 Ge 0.50000000000000 0.00000000000000 0.25000000000000 72.640 > 42 43 Ge 0.50000000000000 0.00000000000000 0.75000000000000 72.640 > 43 44 Ge 0.75000000000000 0.50000000000000 0.00000000000000 72.640 > 44 45 Ge 0.25000000000000 0.50000000000000 0.00000000000000 72.640 > 45 46 Ge 0.00000000000000 0.75000000000000 0.50000000000000 72.640 > 46 *47 I 0.00000000000000 0.50000000000000 0.25000000000000 126.904 > 47 48 I 0.50000000000000 0.75000000000000 0.00000000000000 126.904 > 48 49 I 0.50000000000000 0.25000000000000 0.00000000000000 126.904 > 49 50 I 0.25000000000000 0.00000000000000 0.50000000000000 126.904 > 50 51 I 0.75000000000000 0.00000000000000 0.50000000000000 126.904 > 51 52 I 0.00000000000000 0.50000000000000 0.75000000000000 126.904 > 52 *53 I 0.00000000000000 0.00000000000000 0.00000000000000 126.904 > 53 54 I 0.50000000000000 0.50000000000000 0.50000000000000 126.904 > 54 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.501173710000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.501173710000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.501173710000000 Atomic positions (fractional): *1 P 0.81600055275754 0.81600055275754 0.81600055275754 30.974 > 1 2 P 0.68399944724246 0.31600055275754 0.68399944724246 30.974 > 2 3 P 0.68399944724246 0.68399944724246 0.31600055275754 30.974 > 3 4 P 0.31600055275754 0.68399944724246 0.68399944724246 30.974 > 4 5 P 0.18399944724246 0.18399944724246 0.81600055275754 30.974 > 5 6 P 0.81600055275754 0.18399944724246 0.18399944724246 30.974 > 6 7 P 0.18399944724246 0.81600055275754 0.18399944724246 30.974 > 7 8 P 0.31600055275754 0.31600055275754 0.31600055275754 30.974 > 8 *9 Ge 0.99864069930321 0.11859747545804 0.30675357512656 72.640 > 9 10 Ge 0.50135930069679 0.80675357512656 0.38140252454196 72.640 > 10 11 Ge 0.50135930069679 0.19324642487344 0.61859747545804 72.640 > 11 12 Ge 0.19324642487344 0.38140252454196 0.49864069930321 72.640 > 12 13 Ge 0.80675357512656 0.38140252454196 0.50135930069679 72.640 > 13 14 Ge 0.61859747545804 0.50135930069679 0.19324642487344 72.640 > 14 15 Ge 0.38140252454196 0.49864069930321 0.19324642487344 72.640 > 15 16 Ge 0.30675357512656 0.99864069930321 0.11859747545804 72.640 > 16 17 Ge 0.11859747545804 0.30675357512656 0.99864069930321 72.640 > 17 18 Ge 0.88140252454196 0.69324642487344 0.99864069930321 72.640 > 18 19 Ge 0.30675357512656 0.00135930069679 0.88140252454196 72.640 > 19 20 Ge 0.88140252454196 0.30675357512656 0.00135930069679 72.640 > 20 21 Ge 0.69324642487344 0.00135930069679 0.11859747545804 72.640 > 21 22 Ge 0.69324642487344 0.99864069930321 0.88140252454196 72.640 > 22 23 Ge 0.11859747545804 0.69324642487344 0.00135930069679 72.640 > 23 24 Ge 0.99864069930321 0.88140252454196 0.69324642487344 72.640 > 24 25 Ge 0.00135930069679 0.11859747545804 0.69324642487344 72.640 > 25 26 Ge 0.00135930069679 0.88140252454196 0.30675357512656 72.640 > 26 27 Ge 0.38140252454196 0.50135930069679 0.80675357512656 72.640 > 27 28 Ge 0.61859747545804 0.49864069930321 0.80675357512656 72.640 > 28 29 Ge 0.19324642487344 0.61859747545804 0.50135930069679 72.640 > 29 30 Ge 0.80675357512656 0.61859747545804 0.49864069930321 72.640 > 30 31 Ge 0.49864069930321 0.19324642487344 0.38140252454196 72.640 > 31 32 Ge 0.49864069930321 0.80675357512656 0.61859747545804 72.640 > 32 *33 Ge 0.18565684814574 0.18565684814574 0.18565684814574 72.640 > 33 34 Ge 0.31434315185426 0.68565684814574 0.31434315185426 72.640 > 34 35 Ge 0.31434315185426 0.31434315185426 0.68565684814574 72.640 > 35 36 Ge 0.68565684814574 0.31434315185426 0.31434315185426 72.640 > 36 37 Ge 0.81434315185426 0.81434315185426 0.18565684814574 72.640 > 37 38 Ge 0.18565684814574 0.81434315185426 0.81434315185426 72.640 > 38 39 Ge 0.81434315185426 0.18565684814574 0.81434315185426 72.640 > 39 40 Ge 0.68565684814574 0.68565684814574 0.68565684814574 72.640 > 40 *41 Ge 0.00000000000000 0.25000000000000 0.50000000000000 72.640 > 41 42 Ge 0.50000000000000 0.00000000000000 0.25000000000000 72.640 > 42 43 Ge 0.50000000000000 0.00000000000000 0.75000000000000 72.640 > 43 44 Ge 0.75000000000000 0.50000000000000 0.00000000000000 72.640 > 44 45 Ge 0.25000000000000 0.50000000000000 0.00000000000000 72.640 > 45 46 Ge 0.00000000000000 0.75000000000000 0.50000000000000 72.640 > 46 *47 I 0.00000000000000 0.50000000000000 0.25000000000000 126.904 > 47 48 I 0.50000000000000 0.75000000000000 0.00000000000000 126.904 > 48 49 I 0.50000000000000 0.25000000000000 0.00000000000000 126.904 > 49 50 I 0.25000000000000 0.00000000000000 0.50000000000000 126.904 > 50 51 I 0.75000000000000 0.00000000000000 0.50000000000000 126.904 > 51 52 I 0.00000000000000 0.50000000000000 0.75000000000000 126.904 > 52 *53 I 0.00000000000000 0.00000000000000 0.00000000000000 126.904 > 53 54 I 0.50000000000000 0.50000000000000 0.50000000000000 126.904 > 54 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 22.1250002 0.0000000 0.0000000 0.0000000 22.1250002 0.0000000 0.0000000 0.0000000 22.1250002 -------------------------- Born effective charges -------------------------- 1 P -1.5748606 0.3264269 0.3749128 0.3749128 -1.5748606 0.3264269 0.3264269 0.3749128 -1.5748606 2 P -1.5748606 -0.3749128 0.3264269 -0.3264269 -1.5748606 -0.3749128 0.3749128 -0.3264269 -1.5748606 3 P -1.5748606 0.3749128 -0.3264269 0.3264269 -1.5748606 -0.3749128 -0.3749128 -0.3264269 -1.5748606 4 P -1.5748606 -0.3749128 -0.3264269 -0.3264269 -1.5748606 0.3749128 -0.3749128 0.3264269 -1.5748606 5 P -1.5748606 0.3264269 -0.3749128 0.3749128 -1.5748606 -0.3264269 -0.3264269 -0.3749128 -1.5748606 6 P -1.5748606 -0.3264269 -0.3749128 -0.3749128 -1.5748606 0.3264269 -0.3264269 0.3749128 -1.5748606 7 P -1.5748606 -0.3264269 0.3749128 -0.3749128 -1.5748606 -0.3264269 0.3264269 -0.3749128 -1.5748606 8 P -1.5748606 0.3749128 0.3264269 0.3264269 -1.5748606 0.3749128 0.3749128 0.3264269 -1.5748606 9 Ge 1.6391780 -0.1629919 0.1794971 0.0103920 0.7827245 -0.1378728 0.0700999 -0.3539414 1.6118923 10 Ge 1.6391780 -0.1794971 -0.1629919 -0.0700999 1.6118923 0.3539414 0.0103920 0.1378728 0.7827245 11 Ge 1.6391780 0.1794971 0.1629919 0.0700999 1.6118923 0.3539414 -0.0103920 0.1378728 0.7827245 12 Ge 1.6118923 -0.3539414 -0.0700999 -0.1378728 0.7827245 -0.0103920 -0.1794971 0.1629919 1.6391780 13 Ge 1.6118923 0.3539414 -0.0700999 0.1378728 0.7827245 0.0103920 -0.1794971 -0.1629919 1.6391780 14 Ge 0.7827245 -0.0103920 0.1378728 0.1629919 1.6391780 0.1794971 0.3539414 0.0700999 1.6118923 15 Ge 0.7827245 -0.0103920 -0.1378728 0.1629919 1.6391780 -0.1794971 -0.3539414 -0.0700999 1.6118923 16 Ge 1.6118923 0.0700999 -0.3539414 0.1794971 1.6391780 -0.1629919 -0.1378728 0.0103920 0.7827245 17 Ge 0.7827245 -0.1378728 0.0103920 -0.3539414 1.6118923 0.0700999 -0.1629919 0.1794971 1.6391780 18 Ge 0.7827245 -0.1378728 -0.0103920 -0.3539414 1.6118923 -0.0700999 0.1629919 -0.1794971 1.6391780 19 Ge 1.6118923 -0.0700999 0.3539414 -0.1794971 1.6391780 -0.1629919 0.1378728 0.0103920 0.7827245 20 Ge 0.7827245 0.1378728 0.0103920 0.3539414 1.6118923 -0.0700999 -0.1629919 -0.1794971 1.6391780 21 Ge 1.6118923 0.0700999 0.3539414 0.1794971 1.6391780 0.1629919 0.1378728 -0.0103920 0.7827245 22 Ge 1.6118923 -0.0700999 -0.3539414 -0.1794971 1.6391780 0.1629919 -0.1378728 -0.0103920 0.7827245 23 Ge 0.7827245 0.1378728 -0.0103920 0.3539414 1.6118923 0.0700999 0.1629919 0.1794971 1.6391780 24 Ge 1.6391780 0.1629919 -0.1794971 -0.0103920 0.7827245 -0.1378728 -0.0700999 -0.3539414 1.6118923 25 Ge 1.6391780 0.1629919 0.1794971 -0.0103920 0.7827245 0.1378728 0.0700999 0.3539414 1.6118923 26 Ge 1.6391780 -0.1629919 -0.1794971 0.0103920 0.7827245 0.1378728 -0.0700999 0.3539414 1.6118923 27 Ge 0.7827245 0.0103920 0.1378728 -0.1629919 1.6391780 -0.1794971 0.3539414 -0.0700999 1.6118923 28 Ge 0.7827245 0.0103920 -0.1378728 -0.1629919 1.6391780 0.1794971 -0.3539414 0.0700999 1.6118923 29 Ge 1.6118923 0.3539414 0.0700999 0.1378728 0.7827245 -0.0103920 0.1794971 0.1629919 1.6391780 30 Ge 1.6118923 -0.3539414 0.0700999 -0.1378728 0.7827245 0.0103920 0.1794971 -0.1629919 1.6391780 31 Ge 1.6391780 -0.1794971 0.1629919 -0.0700999 1.6118923 -0.3539414 -0.0103920 -0.1378728 0.7827245 32 Ge 1.6391780 0.1794971 -0.1629919 0.0700999 1.6118923 -0.3539414 0.0103920 -0.1378728 0.7827245 33 Ge 0.5146378 0.5173634 0.4132091 0.4132091 0.5146378 0.5173634 0.5173634 0.4132091 0.5146378 34 Ge 0.5146378 -0.4132091 0.5173634 -0.5173634 0.5146378 -0.4132091 0.4132091 -0.5173634 0.5146378 35 Ge 0.5146378 0.4132091 -0.5173634 0.5173634 0.5146378 -0.4132091 -0.4132091 -0.5173634 0.5146378 36 Ge 0.5146378 -0.4132091 -0.5173634 -0.5173634 0.5146378 0.4132091 -0.4132091 0.5173634 0.5146378 37 Ge 0.5146378 0.5173634 -0.4132091 0.4132091 0.5146378 -0.5173634 -0.5173634 -0.4132091 0.5146378 38 Ge 0.5146378 -0.5173634 -0.4132091 -0.4132091 0.5146378 0.5173634 -0.5173634 0.4132091 0.5146378 39 Ge 0.5146378 -0.5173634 0.4132091 -0.4132091 0.5146378 -0.5173634 0.5173634 -0.4132091 0.5146378 40 Ge 0.5146378 0.4132091 0.5173634 0.5173634 0.5146378 0.4132091 0.4132091 0.5173634 0.5146378 41 Ge 0.9758907 -0.0000000 0.0689798 0.0000000 1.2742386 0.0000000 -0.0689798 -0.0000000 0.9758907 42 Ge 0.9758907 -0.0689798 0.0000000 0.0689798 0.9758907 0.0000000 -0.0000000 -0.0000000 1.2742386 43 Ge 0.9758907 0.0689798 0.0000000 -0.0689798 0.9758907 0.0000000 -0.0000000 -0.0000000 1.2742386 44 Ge 1.2742386 -0.0000000 0.0000000 0.0000000 0.9758907 0.0689798 -0.0000000 -0.0689798 0.9758907 45 Ge 1.2742386 -0.0000000 0.0000000 0.0000000 0.9758907 -0.0689798 -0.0000000 0.0689798 0.9758907 46 Ge 0.9758907 -0.0000000 -0.0689798 0.0000000 1.2742386 0.0000000 0.0689798 -0.0000000 0.9758907 47 I -3.3145130 0.0563146 0.0000000 -0.0563146 -3.3145130 0.0000000 -0.0000000 -0.0000000 -4.0501036 48 I -3.3145130 -0.0000000 0.0563146 0.0000000 -4.0501036 0.0000000 -0.0563146 -0.0000000 -3.3145130 49 I -3.3145130 -0.0000000 -0.0563146 0.0000000 -4.0501036 0.0000000 0.0563146 -0.0000000 -3.3145130 50 I -4.0501036 -0.0000000 0.0000000 0.0000000 -3.3145130 0.0563146 -0.0000000 -0.0563146 -3.3145130 51 I -4.0501036 -0.0000000 0.0000000 0.0000000 -3.3145130 -0.0563146 -0.0000000 0.0563146 -3.3145130 52 I -3.3145130 -0.0563146 0.0000000 0.0563146 -3.3145130 0.0000000 -0.0000000 -0.0000000 -4.0501036 53 I -4.4411787 -0.0000000 0.0000000 0.0000000 -4.4411787 0.0000000 -0.0000000 -0.0000000 -4.4411787 54 I -4.4411787 -0.0000000 0.0000000 0.0000000 -4.4411787 0.0000000 -0.0000000 -0.0000000 -4.4411787 ---------------------------------------------------------------------------- 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: 162/162 Permutation basis: 13041/13041 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 584 Number of blocks in projector: 584 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: 372 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 212 Use standard eigh solver. Tree of FC basis block matrices: - (584, 562), data: False |-- (212, 202), data: True |-- (372, 360), data: True ----- Solver_atoms: 1 -- 54 / 54 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 320 - Time: 0.311 Solver_block: 200 / 320 - Time: 0.272 Solver_block: 300 / 320 - Time: 0.268 Solver_block: 320 / 320 - Time: 0.071 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.932 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 162/162 Permutation basis: 13041/13041 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 584 Number of blocks in projector: 584 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: 372 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 212 Use standard eigh solver. Tree of FC basis block matrices: - (584, 562), data: False |-- (212, 202), data: True |-- (372, 360), 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 05:25:43]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:25:44]------------------------- 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: P-43n (218) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.501173710000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.501173710000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.501173710000000 Atomic positions (fractional): 1 P 0.81600055275754 0.81600055275754 0.81600055275754 30.974 2 P 0.68399944724246 0.31600055275754 0.68399944724246 30.974 3 P 0.68399944724246 0.68399944724246 0.31600055275754 30.974 4 P 0.31600055275754 0.68399944724246 0.68399944724246 30.974 5 P 0.18399944724246 0.18399944724246 0.81600055275754 30.974 6 P 0.81600055275754 0.18399944724246 0.18399944724246 30.974 7 P 0.18399944724246 0.81600055275754 0.18399944724246 30.974 8 P 0.31600055275754 0.31600055275754 0.31600055275754 30.974 9 Ge 0.99864069930321 0.11859747545804 0.30675357512656 72.640 10 Ge 0.50135930069679 0.80675357512656 0.38140252454196 72.640 11 Ge 0.50135930069679 0.19324642487344 0.61859747545804 72.640 12 Ge 0.19324642487344 0.38140252454196 0.49864069930321 72.640 13 Ge 0.80675357512656 0.38140252454196 0.50135930069679 72.640 14 Ge 0.61859747545804 0.50135930069679 0.19324642487344 72.640 15 Ge 0.38140252454196 0.49864069930321 0.19324642487344 72.640 16 Ge 0.30675357512656 0.99864069930321 0.11859747545804 72.640 17 Ge 0.11859747545804 0.30675357512656 0.99864069930321 72.640 18 Ge 0.88140252454196 0.69324642487344 0.99864069930321 72.640 19 Ge 0.30675357512656 0.00135930069679 0.88140252454196 72.640 20 Ge 0.88140252454196 0.30675357512656 0.00135930069679 72.640 21 Ge 0.69324642487344 0.00135930069679 0.11859747545804 72.640 22 Ge 0.69324642487344 0.99864069930321 0.88140252454196 72.640 23 Ge 0.11859747545804 0.69324642487344 0.00135930069679 72.640 24 Ge 0.99864069930321 0.88140252454196 0.69324642487344 72.640 25 Ge 0.00135930069679 0.11859747545804 0.69324642487344 72.640 26 Ge 0.00135930069679 0.88140252454196 0.30675357512656 72.640 27 Ge 0.38140252454196 0.50135930069679 0.80675357512656 72.640 28 Ge 0.61859747545804 0.49864069930321 0.80675357512656 72.640 29 Ge 0.19324642487344 0.61859747545804 0.50135930069679 72.640 30 Ge 0.80675357512656 0.61859747545804 0.49864069930321 72.640 31 Ge 0.49864069930321 0.19324642487344 0.38140252454196 72.640 32 Ge 0.49864069930321 0.80675357512656 0.61859747545804 72.640 33 Ge 0.18565684814574 0.18565684814574 0.18565684814574 72.640 34 Ge 0.31434315185426 0.68565684814574 0.31434315185426 72.640 35 Ge 0.31434315185426 0.31434315185426 0.68565684814574 72.640 36 Ge 0.68565684814574 0.31434315185426 0.31434315185426 72.640 37 Ge 0.81434315185426 0.81434315185426 0.18565684814574 72.640 38 Ge 0.18565684814574 0.81434315185426 0.81434315185426 72.640 39 Ge 0.81434315185426 0.18565684814574 0.81434315185426 72.640 40 Ge 0.68565684814574 0.68565684814574 0.68565684814574 72.640 41 Ge 0.00000000000000 0.25000000000000 0.50000000000000 72.640 42 Ge 0.50000000000000 0.00000000000000 0.25000000000000 72.640 43 Ge 0.50000000000000 0.00000000000000 0.75000000000000 72.640 44 Ge 0.75000000000000 0.50000000000000 0.00000000000000 72.640 45 Ge 0.25000000000000 0.50000000000000 0.00000000000000 72.640 46 Ge 0.00000000000000 0.75000000000000 0.50000000000000 72.640 47 I 0.00000000000000 0.50000000000000 0.25000000000000 126.904 48 I 0.50000000000000 0.75000000000000 0.00000000000000 126.904 49 I 0.50000000000000 0.25000000000000 0.00000000000000 126.904 50 I 0.25000000000000 0.00000000000000 0.50000000000000 126.904 51 I 0.75000000000000 0.00000000000000 0.50000000000000 126.904 52 I 0.00000000000000 0.50000000000000 0.75000000000000 126.904 53 I 0.00000000000000 0.00000000000000 0.00000000000000 126.904 54 I 0.50000000000000 0.50000000000000 0.50000000000000 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.501173710000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.501173710000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.501173710000000 Atomic positions (fractional): 1 P 0.81600055275754 0.81600055275754 0.81600055275754 30.974 > 1 2 P 0.68399944724246 0.31600055275754 0.68399944724246 30.974 > 2 3 P 0.68399944724246 0.68399944724246 0.31600055275754 30.974 > 3 4 P 0.31600055275754 0.68399944724246 0.68399944724246 30.974 > 4 5 P 0.18399944724246 0.18399944724246 0.81600055275754 30.974 > 5 6 P 0.81600055275754 0.18399944724246 0.18399944724246 30.974 > 6 7 P 0.18399944724246 0.81600055275754 0.18399944724246 30.974 > 7 8 P 0.31600055275754 0.31600055275754 0.31600055275754 30.974 > 8 9 Ge 0.99864069930321 0.11859747545804 0.30675357512656 72.640 > 9 10 Ge 0.50135930069679 0.80675357512656 0.38140252454196 72.640 > 10 11 Ge 0.50135930069679 0.19324642487344 0.61859747545804 72.640 > 11 12 Ge 0.19324642487344 0.38140252454196 0.49864069930321 72.640 > 12 13 Ge 0.80675357512656 0.38140252454196 0.50135930069679 72.640 > 13 14 Ge 0.61859747545804 0.50135930069679 0.19324642487344 72.640 > 14 15 Ge 0.38140252454196 0.49864069930321 0.19324642487344 72.640 > 15 16 Ge 0.30675357512656 0.99864069930321 0.11859747545804 72.640 > 16 17 Ge 0.11859747545804 0.30675357512656 0.99864069930321 72.640 > 17 18 Ge 0.88140252454196 0.69324642487344 0.99864069930321 72.640 > 18 19 Ge 0.30675357512656 0.00135930069679 0.88140252454196 72.640 > 19 20 Ge 0.88140252454196 0.30675357512656 0.00135930069679 72.640 > 20 21 Ge 0.69324642487344 0.00135930069679 0.11859747545804 72.640 > 21 22 Ge 0.69324642487344 0.99864069930321 0.88140252454196 72.640 > 22 23 Ge 0.11859747545804 0.69324642487344 0.00135930069679 72.640 > 23 24 Ge 0.99864069930321 0.88140252454196 0.69324642487344 72.640 > 24 25 Ge 0.00135930069679 0.11859747545804 0.69324642487344 72.640 > 25 26 Ge 0.00135930069679 0.88140252454196 0.30675357512656 72.640 > 26 27 Ge 0.38140252454196 0.50135930069679 0.80675357512656 72.640 > 27 28 Ge 0.61859747545804 0.49864069930321 0.80675357512656 72.640 > 28 29 Ge 0.19324642487344 0.61859747545804 0.50135930069679 72.640 > 29 30 Ge 0.80675357512656 0.61859747545804 0.49864069930321 72.640 > 30 31 Ge 0.49864069930321 0.19324642487344 0.38140252454196 72.640 > 31 32 Ge 0.49864069930321 0.80675357512656 0.61859747545804 72.640 > 32 33 Ge 0.18565684814574 0.18565684814574 0.18565684814574 72.640 > 33 34 Ge 0.31434315185426 0.68565684814574 0.31434315185426 72.640 > 34 35 Ge 0.31434315185426 0.31434315185426 0.68565684814574 72.640 > 35 36 Ge 0.68565684814574 0.31434315185426 0.31434315185426 72.640 > 36 37 Ge 0.81434315185426 0.81434315185426 0.18565684814574 72.640 > 37 38 Ge 0.18565684814574 0.81434315185426 0.81434315185426 72.640 > 38 39 Ge 0.81434315185426 0.18565684814574 0.81434315185426 72.640 > 39 40 Ge 0.68565684814574 0.68565684814574 0.68565684814574 72.640 > 40 41 Ge 0.00000000000000 0.25000000000000 0.50000000000000 72.640 > 41 42 Ge 0.50000000000000 0.00000000000000 0.25000000000000 72.640 > 42 43 Ge 0.50000000000000 0.00000000000000 0.75000000000000 72.640 > 43 44 Ge 0.75000000000000 0.50000000000000 0.00000000000000 72.640 > 44 45 Ge 0.25000000000000 0.50000000000000 0.00000000000000 72.640 > 45 46 Ge 0.00000000000000 0.75000000000000 0.50000000000000 72.640 > 46 47 I 0.00000000000000 0.50000000000000 0.25000000000000 126.904 > 47 48 I 0.50000000000000 0.75000000000000 0.00000000000000 126.904 > 48 49 I 0.50000000000000 0.25000000000000 0.00000000000000 126.904 > 49 50 I 0.25000000000000 0.00000000000000 0.50000000000000 126.904 > 50 51 I 0.75000000000000 0.00000000000000 0.50000000000000 126.904 > 51 52 I 0.00000000000000 0.50000000000000 0.75000000000000 126.904 > 52 53 I 0.00000000000000 0.00000000000000 0.00000000000000 126.904 > 53 54 I 0.50000000000000 0.50000000000000 0.50000000000000 126.904 > 54 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 22.1250002 0.0000000 0.0000000 0.0000000 22.1250002 0.0000000 0.0000000 0.0000000 22.1250002 -------------------------- Born effective charges -------------------------- 1 P -1.5748606 0.3264269 0.3749128 0.3749128 -1.5748606 0.3264269 0.3264269 0.3749128 -1.5748606 2 P -1.5748606 -0.3749128 0.3264269 -0.3264269 -1.5748606 -0.3749128 0.3749128 -0.3264269 -1.5748606 3 P -1.5748606 0.3749128 -0.3264269 0.3264269 -1.5748606 -0.3749128 -0.3749128 -0.3264269 -1.5748606 4 P -1.5748606 -0.3749128 -0.3264269 -0.3264269 -1.5748606 0.3749128 -0.3749128 0.3264269 -1.5748606 5 P -1.5748606 0.3264269 -0.3749128 0.3749128 -1.5748606 -0.3264269 -0.3264269 -0.3749128 -1.5748606 6 P -1.5748606 -0.3264269 -0.3749128 -0.3749128 -1.5748606 0.3264269 -0.3264269 0.3749128 -1.5748606 7 P -1.5748606 -0.3264269 0.3749128 -0.3749128 -1.5748606 -0.3264269 0.3264269 -0.3749128 -1.5748606 8 P -1.5748606 0.3749128 0.3264269 0.3264269 -1.5748606 0.3749128 0.3749128 0.3264269 -1.5748606 9 Ge 1.6391780 -0.1629919 0.1794971 0.0103920 0.7827245 -0.1378728 0.0700999 -0.3539414 1.6118923 10 Ge 1.6391780 -0.1794971 -0.1629919 -0.0700999 1.6118923 0.3539414 0.0103920 0.1378728 0.7827245 11 Ge 1.6391780 0.1794971 0.1629919 0.0700999 1.6118923 0.3539414 -0.0103920 0.1378728 0.7827245 12 Ge 1.6118923 -0.3539414 -0.0700999 -0.1378728 0.7827245 -0.0103920 -0.1794971 0.1629919 1.6391780 13 Ge 1.6118923 0.3539414 -0.0700999 0.1378728 0.7827245 0.0103920 -0.1794971 -0.1629919 1.6391780 14 Ge 0.7827245 -0.0103920 0.1378728 0.1629919 1.6391780 0.1794971 0.3539414 0.0700999 1.6118923 15 Ge 0.7827245 -0.0103920 -0.1378728 0.1629919 1.6391780 -0.1794971 -0.3539414 -0.0700999 1.6118923 16 Ge 1.6118923 0.0700999 -0.3539414 0.1794971 1.6391780 -0.1629919 -0.1378728 0.0103920 0.7827245 17 Ge 0.7827245 -0.1378728 0.0103920 -0.3539414 1.6118923 0.0700999 -0.1629919 0.1794971 1.6391780 18 Ge 0.7827245 -0.1378728 -0.0103920 -0.3539414 1.6118923 -0.0700999 0.1629919 -0.1794971 1.6391780 19 Ge 1.6118923 -0.0700999 0.3539414 -0.1794971 1.6391780 -0.1629919 0.1378728 0.0103920 0.7827245 20 Ge 0.7827245 0.1378728 0.0103920 0.3539414 1.6118923 -0.0700999 -0.1629919 -0.1794971 1.6391780 21 Ge 1.6118923 0.0700999 0.3539414 0.1794971 1.6391780 0.1629919 0.1378728 -0.0103920 0.7827245 22 Ge 1.6118923 -0.0700999 -0.3539414 -0.1794971 1.6391780 0.1629919 -0.1378728 -0.0103920 0.7827245 23 Ge 0.7827245 0.1378728 -0.0103920 0.3539414 1.6118923 0.0700999 0.1629919 0.1794971 1.6391780 24 Ge 1.6391780 0.1629919 -0.1794971 -0.0103920 0.7827245 -0.1378728 -0.0700999 -0.3539414 1.6118923 25 Ge 1.6391780 0.1629919 0.1794971 -0.0103920 0.7827245 0.1378728 0.0700999 0.3539414 1.6118923 26 Ge 1.6391780 -0.1629919 -0.1794971 0.0103920 0.7827245 0.1378728 -0.0700999 0.3539414 1.6118923 27 Ge 0.7827245 0.0103920 0.1378728 -0.1629919 1.6391780 -0.1794971 0.3539414 -0.0700999 1.6118923 28 Ge 0.7827245 0.0103920 -0.1378728 -0.1629919 1.6391780 0.1794971 -0.3539414 0.0700999 1.6118923 29 Ge 1.6118923 0.3539414 0.0700999 0.1378728 0.7827245 -0.0103920 0.1794971 0.1629919 1.6391780 30 Ge 1.6118923 -0.3539414 0.0700999 -0.1378728 0.7827245 0.0103920 0.1794971 -0.1629919 1.6391780 31 Ge 1.6391780 -0.1794971 0.1629919 -0.0700999 1.6118923 -0.3539414 -0.0103920 -0.1378728 0.7827245 32 Ge 1.6391780 0.1794971 -0.1629919 0.0700999 1.6118923 -0.3539414 0.0103920 -0.1378728 0.7827245 33 Ge 0.5146378 0.5173634 0.4132091 0.4132091 0.5146378 0.5173634 0.5173634 0.4132091 0.5146378 34 Ge 0.5146378 -0.4132091 0.5173634 -0.5173634 0.5146378 -0.4132091 0.4132091 -0.5173634 0.5146378 35 Ge 0.5146378 0.4132091 -0.5173634 0.5173634 0.5146378 -0.4132091 -0.4132091 -0.5173634 0.5146378 36 Ge 0.5146378 -0.4132091 -0.5173634 -0.5173634 0.5146378 0.4132091 -0.4132091 0.5173634 0.5146378 37 Ge 0.5146378 0.5173634 -0.4132091 0.4132091 0.5146378 -0.5173634 -0.5173634 -0.4132091 0.5146378 38 Ge 0.5146378 -0.5173634 -0.4132091 -0.4132091 0.5146378 0.5173634 -0.5173634 0.4132091 0.5146378 39 Ge 0.5146378 -0.5173634 0.4132091 -0.4132091 0.5146378 -0.5173634 0.5173634 -0.4132091 0.5146378 40 Ge 0.5146378 0.4132091 0.5173634 0.5173634 0.5146378 0.4132091 0.4132091 0.5173634 0.5146378 41 Ge 0.9758907 -0.0000000 0.0689798 0.0000000 1.2742386 0.0000000 -0.0689798 -0.0000000 0.9758907 42 Ge 0.9758907 -0.0689798 0.0000000 0.0689798 0.9758907 0.0000000 -0.0000000 -0.0000000 1.2742386 43 Ge 0.9758907 0.0689798 0.0000000 -0.0689798 0.9758907 0.0000000 -0.0000000 -0.0000000 1.2742386 44 Ge 1.2742386 -0.0000000 0.0000000 0.0000000 0.9758907 0.0689798 -0.0000000 -0.0689798 0.9758907 45 Ge 1.2742386 -0.0000000 0.0000000 0.0000000 0.9758907 -0.0689798 -0.0000000 0.0689798 0.9758907 46 Ge 0.9758907 -0.0000000 -0.0689798 0.0000000 1.2742386 0.0000000 0.0689798 -0.0000000 0.9758907 47 I -3.3145130 0.0563146 0.0000000 -0.0563146 -3.3145130 0.0000000 -0.0000000 -0.0000000 -4.0501036 48 I -3.3145130 -0.0000000 0.0563146 0.0000000 -4.0501036 0.0000000 -0.0563146 -0.0000000 -3.3145130 49 I -3.3145130 -0.0000000 -0.0563146 0.0000000 -4.0501036 0.0000000 0.0563146 -0.0000000 -3.3145130 50 I -4.0501036 -0.0000000 0.0000000 0.0000000 -3.3145130 0.0563146 -0.0000000 -0.0563146 -3.3145130 51 I -4.0501036 -0.0000000 0.0000000 0.0000000 -3.3145130 -0.0563146 -0.0000000 0.0563146 -3.3145130 52 I -3.3145130 -0.0563146 0.0000000 0.0563146 -3.3145130 0.0000000 -0.0000000 -0.0000000 -4.0501036 53 I -4.4411787 -0.0000000 0.0000000 0.0000000 -4.4411787 0.0000000 -0.0000000 -0.0000000 -4.4411787 54 I -4.4411787 -0.0000000 0.0000000 0.0000000 -4.4411787 0.0000000 -0.0000000 -0.0000000 -4.4411787 ---------------------------------------------------------------------------- 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] Computing fc3[ 9, 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[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 41, 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] Computing fc3[ 47, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 53, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:25:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:25:52]------------------------- 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: P-43n (218) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.501173710000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.501173710000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.501173710000000 Atomic positions (fractional): 1 P 0.81600055275754 0.81600055275754 0.81600055275754 30.974 2 P 0.68399944724246 0.31600055275754 0.68399944724246 30.974 3 P 0.68399944724246 0.68399944724246 0.31600055275754 30.974 4 P 0.31600055275754 0.68399944724246 0.68399944724246 30.974 5 P 0.18399944724246 0.18399944724246 0.81600055275754 30.974 6 P 0.81600055275754 0.18399944724246 0.18399944724246 30.974 7 P 0.18399944724246 0.81600055275754 0.18399944724246 30.974 8 P 0.31600055275754 0.31600055275754 0.31600055275754 30.974 9 Ge 0.99864069930321 0.11859747545804 0.30675357512656 72.640 10 Ge 0.50135930069679 0.80675357512656 0.38140252454196 72.640 11 Ge 0.50135930069679 0.19324642487344 0.61859747545804 72.640 12 Ge 0.19324642487344 0.38140252454196 0.49864069930321 72.640 13 Ge 0.80675357512656 0.38140252454196 0.50135930069679 72.640 14 Ge 0.61859747545804 0.50135930069679 0.19324642487344 72.640 15 Ge 0.38140252454196 0.49864069930321 0.19324642487344 72.640 16 Ge 0.30675357512656 0.99864069930321 0.11859747545804 72.640 17 Ge 0.11859747545804 0.30675357512656 0.99864069930321 72.640 18 Ge 0.88140252454196 0.69324642487344 0.99864069930321 72.640 19 Ge 0.30675357512656 0.00135930069679 0.88140252454196 72.640 20 Ge 0.88140252454196 0.30675357512656 0.00135930069679 72.640 21 Ge 0.69324642487344 0.00135930069679 0.11859747545804 72.640 22 Ge 0.69324642487344 0.99864069930321 0.88140252454196 72.640 23 Ge 0.11859747545804 0.69324642487344 0.00135930069679 72.640 24 Ge 0.99864069930321 0.88140252454196 0.69324642487344 72.640 25 Ge 0.00135930069679 0.11859747545804 0.69324642487344 72.640 26 Ge 0.00135930069679 0.88140252454196 0.30675357512656 72.640 27 Ge 0.38140252454196 0.50135930069679 0.80675357512656 72.640 28 Ge 0.61859747545804 0.49864069930321 0.80675357512656 72.640 29 Ge 0.19324642487344 0.61859747545804 0.50135930069679 72.640 30 Ge 0.80675357512656 0.61859747545804 0.49864069930321 72.640 31 Ge 0.49864069930321 0.19324642487344 0.38140252454196 72.640 32 Ge 0.49864069930321 0.80675357512656 0.61859747545804 72.640 33 Ge 0.18565684814574 0.18565684814574 0.18565684814574 72.640 34 Ge 0.31434315185426 0.68565684814574 0.31434315185426 72.640 35 Ge 0.31434315185426 0.31434315185426 0.68565684814574 72.640 36 Ge 0.68565684814574 0.31434315185426 0.31434315185426 72.640 37 Ge 0.81434315185426 0.81434315185426 0.18565684814574 72.640 38 Ge 0.18565684814574 0.81434315185426 0.81434315185426 72.640 39 Ge 0.81434315185426 0.18565684814574 0.81434315185426 72.640 40 Ge 0.68565684814574 0.68565684814574 0.68565684814574 72.640 41 Ge 0.00000000000000 0.25000000000000 0.50000000000000 72.640 42 Ge 0.50000000000000 0.00000000000000 0.25000000000000 72.640 43 Ge 0.50000000000000 0.00000000000000 0.75000000000000 72.640 44 Ge 0.75000000000000 0.50000000000000 0.00000000000000 72.640 45 Ge 0.25000000000000 0.50000000000000 0.00000000000000 72.640 46 Ge 0.00000000000000 0.75000000000000 0.50000000000000 72.640 47 I 0.00000000000000 0.50000000000000 0.25000000000000 126.904 48 I 0.50000000000000 0.75000000000000 0.00000000000000 126.904 49 I 0.50000000000000 0.25000000000000 0.00000000000000 126.904 50 I 0.25000000000000 0.00000000000000 0.50000000000000 126.904 51 I 0.75000000000000 0.00000000000000 0.50000000000000 126.904 52 I 0.00000000000000 0.50000000000000 0.75000000000000 126.904 53 I 0.00000000000000 0.00000000000000 0.00000000000000 126.904 54 I 0.50000000000000 0.50000000000000 0.50000000000000 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.501173710000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.501173710000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.501173710000000 Atomic positions (fractional): 1 P 0.81600055275754 0.81600055275754 0.81600055275754 30.974 > 1 2 P 0.68399944724246 0.31600055275754 0.68399944724246 30.974 > 2 3 P 0.68399944724246 0.68399944724246 0.31600055275754 30.974 > 3 4 P 0.31600055275754 0.68399944724246 0.68399944724246 30.974 > 4 5 P 0.18399944724246 0.18399944724246 0.81600055275754 30.974 > 5 6 P 0.81600055275754 0.18399944724246 0.18399944724246 30.974 > 6 7 P 0.18399944724246 0.81600055275754 0.18399944724246 30.974 > 7 8 P 0.31600055275754 0.31600055275754 0.31600055275754 30.974 > 8 9 Ge 0.99864069930321 0.11859747545804 0.30675357512656 72.640 > 9 10 Ge 0.50135930069679 0.80675357512656 0.38140252454196 72.640 > 10 11 Ge 0.50135930069679 0.19324642487344 0.61859747545804 72.640 > 11 12 Ge 0.19324642487344 0.38140252454196 0.49864069930321 72.640 > 12 13 Ge 0.80675357512656 0.38140252454196 0.50135930069679 72.640 > 13 14 Ge 0.61859747545804 0.50135930069679 0.19324642487344 72.640 > 14 15 Ge 0.38140252454196 0.49864069930321 0.19324642487344 72.640 > 15 16 Ge 0.30675357512656 0.99864069930321 0.11859747545804 72.640 > 16 17 Ge 0.11859747545804 0.30675357512656 0.99864069930321 72.640 > 17 18 Ge 0.88140252454196 0.69324642487344 0.99864069930321 72.640 > 18 19 Ge 0.30675357512656 0.00135930069679 0.88140252454196 72.640 > 19 20 Ge 0.88140252454196 0.30675357512656 0.00135930069679 72.640 > 20 21 Ge 0.69324642487344 0.00135930069679 0.11859747545804 72.640 > 21 22 Ge 0.69324642487344 0.99864069930321 0.88140252454196 72.640 > 22 23 Ge 0.11859747545804 0.69324642487344 0.00135930069679 72.640 > 23 24 Ge 0.99864069930321 0.88140252454196 0.69324642487344 72.640 > 24 25 Ge 0.00135930069679 0.11859747545804 0.69324642487344 72.640 > 25 26 Ge 0.00135930069679 0.88140252454196 0.30675357512656 72.640 > 26 27 Ge 0.38140252454196 0.50135930069679 0.80675357512656 72.640 > 27 28 Ge 0.61859747545804 0.49864069930321 0.80675357512656 72.640 > 28 29 Ge 0.19324642487344 0.61859747545804 0.50135930069679 72.640 > 29 30 Ge 0.80675357512656 0.61859747545804 0.49864069930321 72.640 > 30 31 Ge 0.49864069930321 0.19324642487344 0.38140252454196 72.640 > 31 32 Ge 0.49864069930321 0.80675357512656 0.61859747545804 72.640 > 32 33 Ge 0.18565684814574 0.18565684814574 0.18565684814574 72.640 > 33 34 Ge 0.31434315185426 0.68565684814574 0.31434315185426 72.640 > 34 35 Ge 0.31434315185426 0.31434315185426 0.68565684814574 72.640 > 35 36 Ge 0.68565684814574 0.31434315185426 0.31434315185426 72.640 > 36 37 Ge 0.81434315185426 0.81434315185426 0.18565684814574 72.640 > 37 38 Ge 0.18565684814574 0.81434315185426 0.81434315185426 72.640 > 38 39 Ge 0.81434315185426 0.18565684814574 0.81434315185426 72.640 > 39 40 Ge 0.68565684814574 0.68565684814574 0.68565684814574 72.640 > 40 41 Ge 0.00000000000000 0.25000000000000 0.50000000000000 72.640 > 41 42 Ge 0.50000000000000 0.00000000000000 0.25000000000000 72.640 > 42 43 Ge 0.50000000000000 0.00000000000000 0.75000000000000 72.640 > 43 44 Ge 0.75000000000000 0.50000000000000 0.00000000000000 72.640 > 44 45 Ge 0.25000000000000 0.50000000000000 0.00000000000000 72.640 > 45 46 Ge 0.00000000000000 0.75000000000000 0.50000000000000 72.640 > 46 47 I 0.00000000000000 0.50000000000000 0.25000000000000 126.904 > 47 48 I 0.50000000000000 0.75000000000000 0.00000000000000 126.904 > 48 49 I 0.50000000000000 0.25000000000000 0.00000000000000 126.904 > 49 50 I 0.25000000000000 0.00000000000000 0.50000000000000 126.904 > 50 51 I 0.75000000000000 0.00000000000000 0.50000000000000 126.904 > 51 52 I 0.00000000000000 0.50000000000000 0.75000000000000 126.904 > 52 53 I 0.00000000000000 0.00000000000000 0.00000000000000 126.904 > 53 54 I 0.50000000000000 0.50000000000000 0.50000000000000 126.904 > 54 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 22.1250002 0.0000000 0.0000000 0.0000000 22.1250002 0.0000000 0.0000000 0.0000000 22.1250002 -------------------------- Born effective charges -------------------------- 1 P -1.5748606 0.3264269 0.3749128 0.3749128 -1.5748606 0.3264269 0.3264269 0.3749128 -1.5748606 2 P -1.5748606 -0.3749128 0.3264269 -0.3264269 -1.5748606 -0.3749128 0.3749128 -0.3264269 -1.5748606 3 P -1.5748606 0.3749128 -0.3264269 0.3264269 -1.5748606 -0.3749128 -0.3749128 -0.3264269 -1.5748606 4 P -1.5748606 -0.3749128 -0.3264269 -0.3264269 -1.5748606 0.3749128 -0.3749128 0.3264269 -1.5748606 5 P -1.5748606 0.3264269 -0.3749128 0.3749128 -1.5748606 -0.3264269 -0.3264269 -0.3749128 -1.5748606 6 P -1.5748606 -0.3264269 -0.3749128 -0.3749128 -1.5748606 0.3264269 -0.3264269 0.3749128 -1.5748606 7 P -1.5748606 -0.3264269 0.3749128 -0.3749128 -1.5748606 -0.3264269 0.3264269 -0.3749128 -1.5748606 8 P -1.5748606 0.3749128 0.3264269 0.3264269 -1.5748606 0.3749128 0.3749128 0.3264269 -1.5748606 9 Ge 1.6391780 -0.1629919 0.1794971 0.0103920 0.7827245 -0.1378728 0.0700999 -0.3539414 1.6118923 10 Ge 1.6391780 -0.1794971 -0.1629919 -0.0700999 1.6118923 0.3539414 0.0103920 0.1378728 0.7827245 11 Ge 1.6391780 0.1794971 0.1629919 0.0700999 1.6118923 0.3539414 -0.0103920 0.1378728 0.7827245 12 Ge 1.6118923 -0.3539414 -0.0700999 -0.1378728 0.7827245 -0.0103920 -0.1794971 0.1629919 1.6391780 13 Ge 1.6118923 0.3539414 -0.0700999 0.1378728 0.7827245 0.0103920 -0.1794971 -0.1629919 1.6391780 14 Ge 0.7827245 -0.0103920 0.1378728 0.1629919 1.6391780 0.1794971 0.3539414 0.0700999 1.6118923 15 Ge 0.7827245 -0.0103920 -0.1378728 0.1629919 1.6391780 -0.1794971 -0.3539414 -0.0700999 1.6118923 16 Ge 1.6118923 0.0700999 -0.3539414 0.1794971 1.6391780 -0.1629919 -0.1378728 0.0103920 0.7827245 17 Ge 0.7827245 -0.1378728 0.0103920 -0.3539414 1.6118923 0.0700999 -0.1629919 0.1794971 1.6391780 18 Ge 0.7827245 -0.1378728 -0.0103920 -0.3539414 1.6118923 -0.0700999 0.1629919 -0.1794971 1.6391780 19 Ge 1.6118923 -0.0700999 0.3539414 -0.1794971 1.6391780 -0.1629919 0.1378728 0.0103920 0.7827245 20 Ge 0.7827245 0.1378728 0.0103920 0.3539414 1.6118923 -0.0700999 -0.1629919 -0.1794971 1.6391780 21 Ge 1.6118923 0.0700999 0.3539414 0.1794971 1.6391780 0.1629919 0.1378728 -0.0103920 0.7827245 22 Ge 1.6118923 -0.0700999 -0.3539414 -0.1794971 1.6391780 0.1629919 -0.1378728 -0.0103920 0.7827245 23 Ge 0.7827245 0.1378728 -0.0103920 0.3539414 1.6118923 0.0700999 0.1629919 0.1794971 1.6391780 24 Ge 1.6391780 0.1629919 -0.1794971 -0.0103920 0.7827245 -0.1378728 -0.0700999 -0.3539414 1.6118923 25 Ge 1.6391780 0.1629919 0.1794971 -0.0103920 0.7827245 0.1378728 0.0700999 0.3539414 1.6118923 26 Ge 1.6391780 -0.1629919 -0.1794971 0.0103920 0.7827245 0.1378728 -0.0700999 0.3539414 1.6118923 27 Ge 0.7827245 0.0103920 0.1378728 -0.1629919 1.6391780 -0.1794971 0.3539414 -0.0700999 1.6118923 28 Ge 0.7827245 0.0103920 -0.1378728 -0.1629919 1.6391780 0.1794971 -0.3539414 0.0700999 1.6118923 29 Ge 1.6118923 0.3539414 0.0700999 0.1378728 0.7827245 -0.0103920 0.1794971 0.1629919 1.6391780 30 Ge 1.6118923 -0.3539414 0.0700999 -0.1378728 0.7827245 0.0103920 0.1794971 -0.1629919 1.6391780 31 Ge 1.6391780 -0.1794971 0.1629919 -0.0700999 1.6118923 -0.3539414 -0.0103920 -0.1378728 0.7827245 32 Ge 1.6391780 0.1794971 -0.1629919 0.0700999 1.6118923 -0.3539414 0.0103920 -0.1378728 0.7827245 33 Ge 0.5146378 0.5173634 0.4132091 0.4132091 0.5146378 0.5173634 0.5173634 0.4132091 0.5146378 34 Ge 0.5146378 -0.4132091 0.5173634 -0.5173634 0.5146378 -0.4132091 0.4132091 -0.5173634 0.5146378 35 Ge 0.5146378 0.4132091 -0.5173634 0.5173634 0.5146378 -0.4132091 -0.4132091 -0.5173634 0.5146378 36 Ge 0.5146378 -0.4132091 -0.5173634 -0.5173634 0.5146378 0.4132091 -0.4132091 0.5173634 0.5146378 37 Ge 0.5146378 0.5173634 -0.4132091 0.4132091 0.5146378 -0.5173634 -0.5173634 -0.4132091 0.5146378 38 Ge 0.5146378 -0.5173634 -0.4132091 -0.4132091 0.5146378 0.5173634 -0.5173634 0.4132091 0.5146378 39 Ge 0.5146378 -0.5173634 0.4132091 -0.4132091 0.5146378 -0.5173634 0.5173634 -0.4132091 0.5146378 40 Ge 0.5146378 0.4132091 0.5173634 0.5173634 0.5146378 0.4132091 0.4132091 0.5173634 0.5146378 41 Ge 0.9758907 -0.0000000 0.0689798 0.0000000 1.2742386 0.0000000 -0.0689798 -0.0000000 0.9758907 42 Ge 0.9758907 -0.0689798 0.0000000 0.0689798 0.9758907 0.0000000 -0.0000000 -0.0000000 1.2742386 43 Ge 0.9758907 0.0689798 0.0000000 -0.0689798 0.9758907 0.0000000 -0.0000000 -0.0000000 1.2742386 44 Ge 1.2742386 -0.0000000 0.0000000 0.0000000 0.9758907 0.0689798 -0.0000000 -0.0689798 0.9758907 45 Ge 1.2742386 -0.0000000 0.0000000 0.0000000 0.9758907 -0.0689798 -0.0000000 0.0689798 0.9758907 46 Ge 0.9758907 -0.0000000 -0.0689798 0.0000000 1.2742386 0.0000000 0.0689798 -0.0000000 0.9758907 47 I -3.3145130 0.0563146 0.0000000 -0.0563146 -3.3145130 0.0000000 -0.0000000 -0.0000000 -4.0501036 48 I -3.3145130 -0.0000000 0.0563146 0.0000000 -4.0501036 0.0000000 -0.0563146 -0.0000000 -3.3145130 49 I -3.3145130 -0.0000000 -0.0563146 0.0000000 -4.0501036 0.0000000 0.0563146 -0.0000000 -3.3145130 50 I -4.0501036 -0.0000000 0.0000000 0.0000000 -3.3145130 0.0563146 -0.0000000 -0.0563146 -3.3145130 51 I -4.0501036 -0.0000000 0.0000000 0.0000000 -3.3145130 -0.0563146 -0.0000000 0.0563146 -3.3145130 52 I -3.3145130 -0.0563146 0.0000000 0.0563146 -3.3145130 0.0000000 -0.0000000 -0.0000000 -4.0501036 53 I -4.4411787 -0.0000000 0.0000000 0.0000000 -4.4411787 0.0000000 -0.0000000 -0.0000000 -4.4411787 54 I -4.4411787 -0.0000000 0.0000000 0.0000000 -4.4411787 0.0000000 -0.0000000 -0.0000000 -4.4411787 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 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: 0.40, Number of G-points: 305, Lambda: 0.19 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/10) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 10 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 1.668 ( -0.000 -0.000 0.000) 0.000 1.668 ( 0.000 -0.000 0.000) 0.000 1.668 ( 0.000 0.000 0.000) 0.000 1.669 ( 0.000 0.000 0.000) 0.000 1.669 ( 0.000 0.000 0.000) 0.000 1.669 ( 0.000 0.000 0.000) 0.000 1.671 ( 0.000 0.000 0.000) 0.000 1.671 ( 0.000 0.000 0.000) 0.000 1.671 ( 0.000 0.000 0.000) 0.000 1.771 ( -0.000 0.000 0.000) 0.000 1.771 ( 0.000 0.000 0.000) 0.000 1.771 ( 0.000 -0.000 0.000) 0.000 1.970 ( 0.000 0.000 0.000) 0.000 1.970 ( 0.000 0.000 0.000) 0.000 1.970 ( -0.000 -0.000 0.000) 0.000 2.186 ( 0.000 0.000 0.000) 0.000 2.186 ( 0.000 0.000 0.000) 0.000 2.186 ( 0.000 -0.000 0.000) 0.000 2.212 ( -0.000 0.000 0.000) 0.000 2.212 ( 0.000 0.000 0.000) 0.000 2.255 ( 0.000 0.000 0.000) 0.000 2.255 ( -0.000 0.000 0.000) 0.000 2.255 ( 0.000 0.000 0.000) 0.000 2.304 ( -0.000 -0.000 0.000) 0.000 2.304 ( 0.000 0.000 0.000) 0.000 2.304 ( 0.000 0.000 0.000) 0.000 2.332 ( 0.000 0.000 0.000) 0.000 2.340 ( 0.000 0.000 0.000) 0.000 2.340 ( 0.000 0.000 0.000) 0.000 2.412 ( 0.000 -0.000 0.000) 0.000 2.412 ( 0.000 -0.000 0.000) 0.000 2.412 ( 0.000 0.000 0.000) 0.000 2.458 ( -0.000 -0.000 0.000) 0.000 2.458 ( 0.000 0.000 0.000) 0.000 2.458 ( 0.000 0.000 0.000) 0.000 2.612 ( 0.000 -0.000 0.000) 0.000 2.612 ( 0.000 0.000 0.000) 0.000 2.612 ( -0.000 0.000 0.000) 0.000 2.652 ( 0.000 -0.000 0.000) 0.000 2.653 ( 0.000 0.000 0.000) 0.000 2.653 ( 0.000 0.000 0.000) 0.000 2.653 ( 0.000 0.000 0.000) 0.000 2.677 ( 0.000 0.000 0.000) 0.000 2.677 ( 0.000 0.000 0.000) 0.000 2.677 ( 0.000 0.000 0.000) 0.000 2.752 ( 0.000 -0.000 0.000) 0.000 2.752 ( 0.000 0.000 0.000) 0.000 2.784 ( 0.000 0.000 0.000) 0.000 2.784 ( 0.000 0.000 0.000) 0.000 2.784 ( 0.000 0.000 0.000) 0.000 2.802 ( -0.000 -0.000 0.000) 0.000 2.802 ( 0.000 -0.000 0.000) 0.000 2.802 ( 0.000 0.000 0.000) 0.000 2.830 ( 0.000 0.000 0.000) 0.000 2.830 ( 0.000 0.000 0.000) 0.000 2.879 ( 0.000 0.000 0.000) 0.000 2.879 ( 0.000 0.000 0.000) 0.000 2.879 ( 0.000 0.000 0.000) 0.000 2.898 ( 0.000 -0.000 0.000) 0.000 2.898 ( -0.000 -0.000 0.000) 0.000 2.898 ( 0.000 -0.000 0.000) 0.000 2.921 ( 0.000 0.000 0.000) 0.000 3.076 ( 0.000 0.000 0.000) 0.000 3.076 ( 0.000 0.000 0.000) 0.000 3.076 ( 0.000 0.000 0.000) 0.000 3.077 ( -0.000 -0.000 0.000) 0.000 3.077 ( -0.000 -0.000 0.000) 0.000 3.077 ( -0.000 -0.000 0.000) 0.000 4.306 ( -0.000 -0.000 0.000) 0.000 4.306 ( 0.000 -0.000 0.000) 0.000 4.395 ( 0.000 -0.000 0.000) 0.000 4.395 ( -0.000 -0.000 0.000) 0.000 4.395 ( 0.000 -0.000 0.000) 0.000 4.466 ( -0.000 -0.000 0.000) 0.000 5.172 ( 0.000 -0.000 0.000) 0.000 5.172 ( 0.000 0.000 0.000) 0.000 5.172 ( -0.000 0.000 0.000) 0.000 5.509 ( 0.000 0.000 0.000) 0.000 5.509 ( 0.000 0.000 0.000) 0.000 5.633 ( 0.000 0.000 0.000) 0.000 5.633 ( 0.000 0.000 0.000) 0.000 5.633 ( 0.000 -0.000 0.000) 0.000 5.877 ( 0.000 0.000 0.000) 0.000 5.899 ( 0.000 -0.000 0.000) 0.000 5.938 ( 0.000 0.000 0.000) 0.000 5.938 ( -0.000 0.000 0.000) 0.000 5.938 ( 0.000 -0.000 0.000) 0.000 6.283 ( 0.000 0.000 0.000) 0.000 6.283 ( 0.000 -0.000 0.000) 0.000 6.283 ( 0.000 0.000 0.000) 0.000 6.736 ( -0.000 0.000 0.000) 0.000 6.736 ( 0.000 0.000 0.000) 0.000 6.736 ( 0.000 0.000 0.000) 0.000 6.757 ( 0.000 0.000 0.000) 0.000 6.757 ( -0.000 -0.000 0.000) 0.000 6.757 ( 0.000 0.000 0.000) 0.000 6.902 ( 0.000 0.000 0.000) 0.000 6.927 ( -0.000 -0.000 0.000) 0.000 7.378 ( 0.000 0.000 0.000) 0.000 7.378 ( 0.000 -0.000 0.000) 0.000 7.378 ( 0.000 0.000 0.000) 0.000 7.585 ( 0.000 0.000 0.000) 0.000 7.585 ( 0.000 0.000 0.000) 0.000 7.637 ( 0.000 0.000 0.000) 0.000 7.637 ( -0.000 -0.000 0.000) 0.000 7.637 ( 0.000 0.000 0.000) 0.000 7.705 ( -0.000 -0.000 0.000) 0.000 7.705 ( -0.000 -0.000 0.000) 0.000 7.705 ( 0.000 0.000 0.000) 0.000 7.712 ( 0.000 0.000 0.000) 0.000 8.047 ( 0.000 0.000 0.000) 0.000 8.047 ( 0.000 0.000 0.000) 0.000 8.047 ( 0.000 0.000 0.000) 0.000 8.245 ( 0.000 0.000 0.000) 0.000 8.245 ( -0.000 -0.000 0.000) 0.000 8.330 ( 0.000 0.000 0.000) 0.000 8.330 ( 0.000 0.000 0.000) 0.000 8.330 ( 0.000 0.000 0.000) 0.000 8.359 ( 0.000 -0.000 0.000) 0.000 8.359 ( 0.000 0.000 0.000) 0.000 8.372 ( 0.000 0.000 0.000) 0.000 8.372 ( 0.000 0.000 0.000) 0.000 8.372 ( 0.000 0.000 0.000) 0.000 8.410 ( 0.000 0.000 0.000) 0.000 8.410 ( 0.000 0.000 0.000) 0.000 8.410 ( 0.000 0.000 0.000) 0.000 8.535 ( -0.000 -0.000 0.000) 0.000 8.567 ( -0.000 0.000 0.000) 0.000 8.567 ( 0.000 0.000 0.000) 0.000 8.567 ( -0.000 -0.000 0.000) 0.000 8.583 ( 0.000 0.000 0.000) 0.000 8.583 ( -0.000 -0.000 0.000) 0.000 8.608 ( 0.000 0.000 0.000) 0.000 8.608 ( 0.000 -0.000 0.000) 0.000 8.608 ( -0.000 0.000 0.000) 0.000 10.070 ( -0.000 0.000 0.000) 0.000 10.070 ( 0.000 0.000 0.000) 0.000 10.070 ( 0.000 0.000 0.000) 0.000 10.109 ( 0.000 0.000 0.000) 0.000 10.109 ( 0.000 0.000 0.000) 0.000 10.133 ( 0.000 0.000 0.000) 0.000 10.133 ( 0.000 0.000 0.000) 0.000 10.133 ( 0.000 0.000 0.000) 0.000 10.174 ( -0.000 -0.000 0.000) 0.000 10.174 ( 0.000 -0.000 0.000) 0.000 10.174 ( 0.000 -0.000 0.000) 0.000 10.229 ( 0.000 0.000 0.000) 0.000 10.229 ( -0.000 0.000 0.000) 0.000 10.229 ( 0.000 -0.000 0.000) 0.000 10.241 ( 0.000 0.000 0.000) 0.000 10.241 ( 0.000 0.000 0.000) 0.000 10.516 ( 0.000 0.000 0.000) 0.000 10.516 ( 0.000 0.000 0.000) 0.000 10.516 ( 0.000 -0.000 0.000) 0.000 10.520 ( 0.000 -0.000 0.000) 0.000 10.579 ( 0.000 0.000 0.000) 0.000 10.579 ( 0.000 0.000 0.000) 0.000 10.579 ( 0.000 -0.000 0.000) 0.000 10.678 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/10) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.528 ( 27.117 0.000 0.000) 27.117 0.528 ( 27.117 0.000 0.000) 27.117 0.878 ( 43.797 0.000 0.000) 43.797 1.632 ( -4.221 0.000 0.000) 4.221 1.632 ( -4.221 0.000 0.000) 4.221 1.665 ( -0.810 0.000 0.000) 0.810 1.665 ( -0.810 0.000 0.000) 0.810 1.669 ( 0.040 0.000 0.000) 0.040 1.669 ( 0.044 0.000 0.000) 0.044 1.678 ( 0.728 0.000 0.000) 0.728 1.680 ( 0.657 0.000 0.000) 0.657 1.680 ( 0.657 0.000 0.000) 0.657 1.757 ( -1.760 0.000 0.000) 1.760 1.757 ( -1.760 0.000 0.000) 1.760 1.855 ( 0.711 0.000 0.000) 0.711 1.928 ( -4.420 0.000 0.000) 4.420 1.928 ( -4.420 0.000 0.000) 4.420 1.997 ( 0.867 0.000 0.000) 0.867 2.140 ( -3.045 0.000 0.000) 3.045 2.150 ( -1.028 0.000 0.000) 1.028 2.150 ( -1.028 0.000 0.000) 1.028 2.215 ( -0.422 0.000 0.000) 0.422 2.222 ( -0.887 0.000 0.000) 0.887 2.260 ( -0.129 0.000 0.000) 0.129 2.260 ( -0.129 0.000 0.000) 0.129 2.269 ( -2.640 0.000 0.000) 2.640 2.281 ( 1.315 0.000 0.000) 1.315 2.304 ( 0.779 0.000 0.000) 0.779 2.304 ( 0.779 0.000 0.000) 0.779 2.330 ( -0.376 0.000 0.000) 0.376 2.335 ( -0.445 0.000 0.000) 0.445 2.346 ( 0.303 0.000 0.000) 0.303 2.396 ( -1.172 0.000 0.000) 1.172 2.396 ( -1.172 0.000 0.000) 1.172 2.484 ( 2.270 0.000 0.000) 2.270 2.485 ( 0.616 0.000 0.000) 0.616 2.485 ( 0.616 0.000 0.000) 0.616 2.509 ( 0.519 0.000 0.000) 0.519 2.603 ( -1.205 0.000 0.000) 1.205 2.615 ( 0.533 0.000 0.000) 0.533 2.615 ( 0.533 0.000 0.000) 0.533 2.632 ( -0.771 0.000 0.000) 0.771 2.646 ( -0.281 0.000 0.000) 0.281 2.651 ( 0.541 0.000 0.000) 0.541 2.651 ( 0.541 0.000 0.000) 0.541 2.701 ( 1.113 0.000 0.000) 1.113 2.701 ( 1.113 0.000 0.000) 1.113 2.709 ( 2.215 0.000 0.000) 2.215 2.758 ( 0.493 0.000 0.000) 0.493 2.762 ( 0.796 0.000 0.000) 0.796 2.772 ( -0.854 0.000 0.000) 0.854 2.772 ( -0.854 0.000 0.000) 0.854 2.790 ( -0.555 0.000 0.000) 0.555 2.790 ( -0.555 0.000 0.000) 0.555 2.794 ( 0.944 0.000 0.000) 0.944 2.813 ( -0.307 0.000 0.000) 0.307 2.826 ( -0.494 0.000 0.000) 0.494 2.827 ( -0.251 0.000 0.000) 0.251 2.880 ( 0.099 0.000 0.000) 0.099 2.891 ( 1.107 0.000 0.000) 1.107 2.891 ( 1.107 0.000 0.000) 1.107 2.913 ( -2.222 0.000 0.000) 2.222 2.919 ( 1.592 0.000 0.000) 1.592 2.919 ( 1.592 0.000 0.000) 1.592 2.926 ( -0.483 0.000 0.000) 0.483 3.060 ( -2.100 0.000 0.000) 2.100 3.071 ( -0.195 0.000 0.000) 0.195 3.071 ( -0.195 0.000 0.000) 0.195 3.082 ( 0.196 0.000 0.000) 0.196 3.082 ( 0.196 0.000 0.000) 0.196 3.206 ( 0.016 0.000 0.000) 0.016 3.812 ( -30.589 0.000 0.000) 30.589 4.362 ( 5.336 0.000 0.000) 5.336 4.433 ( 3.976 0.000 0.000) 3.976 4.433 ( 3.976 0.000 0.000) 3.976 4.447 ( 3.920 0.000 0.000) 3.920 4.797 ( 15.066 0.000 0.000) 15.066 5.026 ( -12.159 0.000 0.000) 12.159 5.026 ( -12.159 0.000 0.000) 12.159 5.148 ( -3.320 0.000 0.000) 3.320 5.476 ( -1.912 0.000 0.000) 1.912 5.484 ( -0.376 0.000 0.000) 0.376 5.647 ( -0.988 0.000 0.000) 0.988 5.722 ( 5.885 0.000 0.000) 5.885 5.722 ( 5.885 0.000 0.000) 5.885 5.799 ( -6.502 0.000 0.000) 6.502 5.951 ( 1.941 0.000 0.000) 1.941 5.951 ( 1.941 0.000 0.000) 1.941 5.951 ( 5.422 0.000 0.000) 5.422 6.058 ( 10.220 0.000 0.000) 10.220 6.285 ( -0.037 0.000 0.000) 0.037 6.285 ( -0.037 0.000 0.000) 0.037 6.290 ( 0.239 0.000 0.000) 0.239 6.719 ( -3.213 0.000 0.000) 3.213 6.719 ( -1.191 0.000 0.000) 1.191 6.719 ( -1.841 0.000 0.000) 1.841 6.734 ( 0.108 0.000 0.000) 0.108 6.768 ( 0.621 0.000 0.000) 0.621 6.768 ( 0.621 0.000 0.000) 0.621 6.898 ( -1.092 0.000 0.000) 1.092 6.949 ( 2.144 0.000 0.000) 2.144 7.225 ( -10.971 0.000 0.000) 10.971 7.392 ( 1.363 0.000 0.000) 1.363 7.392 ( 1.363 0.000 0.000) 1.363 7.584 ( 0.084 0.000 0.000) 0.084 7.606 ( -2.482 0.000 0.000) 2.482 7.606 ( -2.482 0.000 0.000) 2.482 7.643 ( 2.309 0.000 0.000) 2.309 7.652 ( -1.697 0.000 0.000) 1.697 7.653 ( 1.367 0.000 0.000) 1.367 7.729 ( 1.689 0.000 0.000) 1.689 7.729 ( 1.689 0.000 0.000) 1.689 7.828 ( 7.663 0.000 0.000) 7.663 8.040 ( -0.625 0.000 0.000) 0.625 8.040 ( -0.625 0.000 0.000) 0.625 8.042 ( -0.512 0.000 0.000) 0.512 8.248 ( 0.359 0.000 0.000) 0.359 8.252 ( 0.761 0.000 0.000) 0.761 8.328 ( -0.152 0.000 0.000) 0.152 8.328 ( -0.152 0.000 0.000) 0.152 8.333 ( -1.984 0.000 0.000) 1.984 8.337 ( -1.551 0.000 0.000) 1.551 8.351 ( 1.088 0.000 0.000) 1.088 8.364 ( -0.536 0.000 0.000) 0.536 8.364 ( -0.536 0.000 0.000) 0.536 8.390 ( 1.088 0.000 0.000) 1.088 8.421 ( 0.870 0.000 0.000) 0.870 8.421 ( 0.870 0.000 0.000) 0.870 8.428 ( 0.673 0.000 0.000) 0.673 8.523 ( -1.571 0.000 0.000) 1.571 8.562 ( -0.293 0.000 0.000) 0.293 8.568 ( 0.172 0.000 0.000) 0.172 8.568 ( 0.172 0.000 0.000) 0.172 8.570 ( -0.915 0.000 0.000) 0.915 8.590 ( 0.541 0.000 0.000) 0.541 8.604 ( -0.385 0.000 0.000) 0.385 8.604 ( -0.385 0.000 0.000) 0.385 8.608 ( -0.023 0.000 0.000) 0.023 10.076 ( 0.567 0.000 0.000) 0.567 10.076 ( 0.567 0.000 0.000) 0.567 10.112 ( 0.302 0.000 0.000) 0.302 10.116 ( 0.654 0.000 0.000) 0.654 10.128 ( -0.501 0.000 0.000) 0.501 10.128 ( -0.501 0.000 0.000) 0.501 10.137 ( -0.147 0.000 0.000) 0.147 10.145 ( 0.895 0.000 0.000) 0.895 10.170 ( -0.484 0.000 0.000) 0.484 10.179 ( 0.527 0.000 0.000) 0.527 10.179 ( 0.527 0.000 0.000) 0.527 10.222 ( -0.746 0.000 0.000) 0.746 10.223 ( -0.564 0.000 0.000) 0.564 10.223 ( -0.564 0.000 0.000) 0.564 10.235 ( -0.416 0.000 0.000) 0.416 10.238 ( -0.259 0.000 0.000) 0.259 10.519 ( -0.048 0.000 0.000) 0.048 10.522 ( 0.586 0.000 0.000) 0.586 10.522 ( 0.586 0.000 0.000) 0.586 10.529 ( -0.226 0.000 0.000) 0.226 10.573 ( -0.627 0.000 0.000) 0.627 10.573 ( -0.627 0.000 0.000) 0.627 10.589 ( 1.052 0.000 0.000) 1.052 10.669 ( -0.920 0.000 0.000) 0.920 ======================= Grid point 2 (3/10) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.020 ( 24.155 0.000 0.000) 24.155 1.020 ( 24.155 0.000 0.000) 24.155 1.428 ( -17.377 0.000 0.000) 17.377 1.428 ( -17.377 0.000 0.000) 17.377 1.554 ( 20.763 0.000 0.000) 20.763 1.650 ( -0.487 0.000 0.000) 0.487 1.650 ( -0.487 0.000 0.000) 0.487 1.670 ( -0.052 0.000 0.000) 0.052 1.670 ( 0.086 0.000 0.000) 0.086 1.688 ( -0.391 0.000 0.000) 0.391 1.692 ( 0.435 0.000 0.000) 0.435 1.692 ( 0.435 0.000 0.000) 0.435 1.724 ( -0.939 0.000 0.000) 0.939 1.724 ( -0.939 0.000 0.000) 0.939 1.869 ( -1.141 0.000 0.000) 1.141 1.869 ( -1.141 0.000 0.000) 1.141 1.931 ( 10.413 0.000 0.000) 10.413 2.037 ( 3.974 0.000 0.000) 3.974 2.079 ( -3.782 0.000 0.000) 3.782 2.159 ( 0.875 0.000 0.000) 0.875 2.159 ( 0.875 0.000 0.000) 0.875 2.185 ( -2.616 0.000 0.000) 2.616 2.191 ( -1.373 0.000 0.000) 1.373 2.194 ( -5.862 0.000 0.000) 5.862 2.253 ( -0.374 0.000 0.000) 0.374 2.253 ( -0.374 0.000 0.000) 0.374 2.324 ( -0.072 0.000 0.000) 0.072 2.324 ( 2.356 0.000 0.000) 2.356 2.326 ( 0.709 0.000 0.000) 0.709 2.326 ( 0.709 0.000 0.000) 0.709 2.327 ( -0.204 0.000 0.000) 0.204 2.349 ( -0.150 0.000 0.000) 0.150 2.395 ( 1.797 0.000 0.000) 1.797 2.395 ( 1.797 0.000 0.000) 1.797 2.455 ( -3.057 0.000 0.000) 3.057 2.455 ( -3.057 0.000 0.000) 3.057 2.525 ( 1.807 0.000 0.000) 1.807 2.541 ( 1.966 0.000 0.000) 1.966 2.587 ( 2.488 0.000 0.000) 2.488 2.627 ( 0.406 0.000 0.000) 0.406 2.627 ( 0.406 0.000 0.000) 0.406 2.631 ( 0.400 0.000 0.000) 0.400 2.646 ( 0.175 0.000 0.000) 0.175 2.670 ( 1.055 0.000 0.000) 1.055 2.670 ( 1.055 0.000 0.000) 1.055 2.698 ( -0.784 0.000 0.000) 0.784 2.698 ( -0.784 0.000 0.000) 0.784 2.751 ( 0.649 0.000 0.000) 0.649 2.770 ( 0.695 0.000 0.000) 0.695 2.774 ( 0.207 0.000 0.000) 0.207 2.774 ( 0.629 0.000 0.000) 0.629 2.774 ( 0.629 0.000 0.000) 0.629 2.783 ( -0.270 0.000 0.000) 0.270 2.783 ( -0.270 0.000 0.000) 0.270 2.783 ( -4.206 0.000 0.000) 4.206 2.805 ( -1.136 0.000 0.000) 1.136 2.822 ( 0.953 0.000 0.000) 0.953 2.824 ( 0.496 0.000 0.000) 0.496 2.856 ( -2.812 0.000 0.000) 2.812 2.867 ( -2.878 0.000 0.000) 2.878 2.911 ( 0.738 0.000 0.000) 0.738 2.911 ( 0.738 0.000 0.000) 0.738 2.923 ( 0.004 0.000 0.000) 0.004 2.941 ( 0.562 0.000 0.000) 0.562 2.941 ( 0.562 0.000 0.000) 0.562 2.961 ( -6.844 0.000 0.000) 6.844 3.069 ( 0.001 0.000 0.000) 0.001 3.069 ( 0.001 0.000 0.000) 0.001 3.083 ( 0.008 0.000 0.000) 0.008 3.083 ( 0.008 0.000 0.000) 0.008 3.216 ( 1.518 0.000 0.000) 1.518 3.331 ( -14.718 0.000 0.000) 14.718 4.474 ( 5.195 0.000 0.000) 5.195 4.513 ( 1.582 0.000 0.000) 1.582 4.542 ( 6.703 0.000 0.000) 6.703 4.542 ( 6.703 0.000 0.000) 6.703 4.795 ( -10.381 0.000 0.000) 10.381 4.795 ( -10.381 0.000 0.000) 10.381 4.970 ( 4.681 0.000 0.000) 4.681 5.057 ( -5.277 0.000 0.000) 5.277 5.493 ( 3.860 0.000 0.000) 3.860 5.531 ( 4.920 0.000 0.000) 4.920 5.587 ( -4.589 0.000 0.000) 4.589 5.659 ( -7.542 0.000 0.000) 7.542 5.785 ( 1.022 0.000 0.000) 1.022 5.785 ( 1.022 0.000 0.000) 1.022 6.011 ( 2.942 0.000 0.000) 2.942 6.011 ( 2.942 0.000 0.000) 2.942 6.080 ( 7.173 0.000 0.000) 7.173 6.185 ( -1.952 0.000 0.000) 1.952 6.278 ( -0.532 0.000 0.000) 0.532 6.278 ( -0.532 0.000 0.000) 0.532 6.367 ( 11.697 0.000 0.000) 11.697 6.597 ( -9.721 0.000 0.000) 9.721 6.701 ( -0.539 0.000 0.000) 0.539 6.701 ( -0.539 0.000 0.000) 0.539 6.757 ( 2.557 0.000 0.000) 2.557 6.775 ( 0.175 0.000 0.000) 0.175 6.775 ( 0.175 0.000 0.000) 0.175 6.834 ( -5.111 0.000 0.000) 5.111 6.998 ( 2.815 0.000 0.000) 2.815 7.065 ( -5.086 0.000 0.000) 5.086 7.421 ( 1.310 0.000 0.000) 1.310 7.421 ( 1.310 0.000 0.000) 1.310 7.561 ( -1.698 0.000 0.000) 1.698 7.561 ( -1.698 0.000 0.000) 1.698 7.592 ( 0.817 0.000 0.000) 0.817 7.615 ( -1.571 0.000 0.000) 1.571 7.676 ( 0.790 0.000 0.000) 0.790 7.677 ( 0.750 0.000 0.000) 0.750 7.754 ( 0.777 0.000 0.000) 0.777 7.754 ( 0.777 0.000 0.000) 0.777 7.957 ( 5.193 0.000 0.000) 5.193 8.022 ( -1.908 0.000 0.000) 1.908 8.028 ( -0.415 0.000 0.000) 0.415 8.028 ( -0.415 0.000 0.000) 0.415 8.261 ( 1.095 0.000 0.000) 1.095 8.274 ( 1.397 0.000 0.000) 1.397 8.292 ( -1.946 0.000 0.000) 1.946 8.305 ( -1.693 0.000 0.000) 1.693 8.326 ( -0.100 0.000 0.000) 0.100 8.326 ( -0.100 0.000 0.000) 0.100 8.357 ( -0.201 0.000 0.000) 0.201 8.357 ( -0.201 0.000 0.000) 0.201 8.387 ( 2.341 0.000 0.000) 2.341 8.407 ( 0.427 0.000 0.000) 0.427 8.435 ( 0.429 0.000 0.000) 0.429 8.435 ( 0.429 0.000 0.000) 0.429 8.436 ( 0.434 0.000 0.000) 0.434 8.473 ( -3.220 0.000 0.000) 3.220 8.559 ( -0.038 0.000 0.000) 0.038 8.560 ( -0.209 0.000 0.000) 0.209 8.572 ( 0.160 0.000 0.000) 0.160 8.572 ( 0.160 0.000 0.000) 0.160 8.596 ( -0.306 0.000 0.000) 0.306 8.596 ( -0.306 0.000 0.000) 0.306 8.600 ( 0.438 0.000 0.000) 0.438 8.606 ( -0.211 0.000 0.000) 0.211 10.089 ( 0.649 0.000 0.000) 0.649 10.089 ( 0.649 0.000 0.000) 0.649 10.116 ( -0.596 0.000 0.000) 0.596 10.116 ( -0.596 0.000 0.000) 0.596 10.120 ( 0.510 0.000 0.000) 0.510 10.130 ( -0.500 0.000 0.000) 0.500 10.133 ( 1.122 0.000 0.000) 1.122 10.155 ( -1.049 0.000 0.000) 1.049 10.170 ( 1.586 0.000 0.000) 1.586 10.192 ( 0.802 0.000 0.000) 0.802 10.192 ( 0.802 0.000 0.000) 0.802 10.201 ( -1.463 0.000 0.000) 1.463 10.209 ( -0.837 0.000 0.000) 0.837 10.209 ( -0.837 0.000 0.000) 0.837 10.230 ( -0.072 0.000 0.000) 0.072 10.232 ( -0.257 0.000 0.000) 0.257 10.520 ( 0.128 0.000 0.000) 0.128 10.524 ( -0.277 0.000 0.000) 0.277 10.537 ( 0.959 0.000 0.000) 0.959 10.537 ( 0.959 0.000 0.000) 0.959 10.557 ( -0.985 0.000 0.000) 0.985 10.557 ( -0.985 0.000 0.000) 0.985 10.615 ( 1.572 0.000 0.000) 1.572 10.646 ( -1.510 0.000 0.000) 1.510 ======================= Grid point 6 (4/10) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.693 ( 17.263 17.263 0.000) 24.414 0.735 ( 18.307 18.307 0.000) 25.890 1.232 ( 28.012 28.012 0.000) 39.614 1.612 ( -2.657 -2.657 0.000) 3.758 1.620 ( -1.903 -1.903 0.000) 2.692 1.652 ( -0.945 -0.945 0.000) 1.337 1.664 ( -0.532 -0.532 0.000) 0.753 1.668 ( -0.104 -0.104 0.000) 0.148 1.675 ( 0.029 0.029 0.000) 0.041 1.679 ( 0.370 0.370 0.000) 0.523 1.683 ( 0.473 0.473 0.000) 0.669 1.690 ( 0.611 0.611 0.000) 0.864 1.740 ( -2.118 -2.118 0.000) 2.995 1.747 ( -1.317 -1.317 0.000) 1.862 1.850 ( 1.079 1.079 0.000) 1.525 1.929 ( -1.706 -1.706 0.000) 2.413 1.938 ( -2.716 -2.716 0.000) 3.841 1.991 ( 1.994 1.994 0.000) 2.819 2.003 ( -7.327 -7.327 0.000) 10.363 2.118 ( -2.558 -2.558 0.000) 3.617 2.133 ( -1.247 -1.247 0.000) 1.764 2.219 ( 0.500 0.500 0.000) 0.707 2.222 ( 0.004 0.004 0.000) 0.006 2.228 ( -2.436 -2.436 0.000) 3.445 2.235 ( -1.732 -1.732 0.000) 2.450 2.237 ( -0.870 -0.870 0.000) 1.230 2.299 ( 0.445 0.445 0.000) 0.630 2.319 ( 1.751 1.751 0.000) 2.476 2.338 ( 0.646 0.646 0.000) 0.913 2.340 ( 0.142 0.142 0.000) 0.201 2.366 ( 0.789 0.789 0.000) 1.116 2.370 ( 1.555 1.555 0.000) 2.198 2.385 ( 0.342 0.342 0.000) 0.483 2.408 ( -0.092 -0.092 0.000) 0.130 2.450 ( -1.936 -1.936 0.000) 2.738 2.488 ( -0.131 -0.131 0.000) 0.186 2.506 ( 1.202 1.202 0.000) 1.700 2.511 ( 1.901 1.901 0.000) 2.688 2.591 ( -0.862 -0.862 0.000) 1.219 2.612 ( 0.073 0.073 0.000) 0.103 2.632 ( 0.172 0.172 0.000) 0.243 2.634 ( 0.821 0.821 0.000) 1.162 2.640 ( -0.251 -0.251 0.000) 0.355 2.651 ( 0.701 0.701 0.000) 0.991 2.669 ( 0.788 0.788 0.000) 1.114 2.699 ( -0.025 -0.025 0.000) 0.035 2.705 ( 0.120 0.120 0.000) 0.169 2.735 ( 1.362 1.362 0.000) 1.926 2.758 ( 0.509 0.509 0.000) 0.720 2.763 ( 0.375 0.375 0.000) 0.530 2.773 ( -0.156 -0.156 0.000) 0.221 2.776 ( -0.192 -0.192 0.000) 0.272 2.786 ( 0.707 0.707 0.000) 1.000 2.789 ( -0.132 -0.132 0.000) 0.187 2.795 ( 0.141 0.141 0.000) 0.199 2.812 ( -0.004 -0.004 0.000) 0.006 2.824 ( -0.274 -0.274 0.000) 0.388 2.824 ( -0.208 -0.208 0.000) 0.294 2.874 ( -0.623 -0.623 0.000) 0.882 2.882 ( 0.173 0.173 0.000) 0.245 2.902 ( -1.366 -1.366 0.000) 1.931 2.912 ( 0.641 0.641 0.000) 0.907 2.919 ( -0.257 -0.257 0.000) 0.364 2.925 ( 1.111 1.111 0.000) 1.571 2.933 ( 0.774 0.774 0.000) 1.094 3.055 ( -1.062 -1.062 0.000) 1.503 3.065 ( -0.339 -0.339 0.000) 0.480 3.076 ( 0.234 0.234 0.000) 0.331 3.082 ( 0.193 0.193 0.000) 0.273 3.090 ( 0.536 0.536 0.000) 0.758 3.207 ( 0.103 0.103 0.000) 0.146 3.831 ( -13.009 -13.009 0.000) 18.397 3.921 ( -10.759 -10.759 0.000) 15.216 4.454 ( 4.610 4.610 0.000) 6.520 4.472 ( 4.108 4.108 0.000) 5.810 4.597 ( -9.016 -9.016 0.000) 12.750 4.880 ( 8.972 8.972 0.000) 12.688 4.976 ( -6.429 -6.429 0.000) 9.092 4.985 ( 1.473 1.473 0.000) 2.083 5.142 ( -0.474 -0.474 0.000) 0.670 5.424 ( -3.853 -3.853 0.000) 5.449 5.518 ( 1.133 1.133 0.000) 1.603 5.688 ( 0.627 0.627 0.000) 0.886 5.694 ( -6.290 -6.290 0.000) 8.895 5.714 ( 3.033 3.033 0.000) 4.289 5.836 ( 7.254 7.254 0.000) 10.259 5.925 ( 0.501 0.501 0.000) 0.709 5.984 ( 3.821 3.821 0.000) 5.403 6.018 ( 3.724 3.724 0.000) 5.267 6.141 ( 5.098 5.098 0.000) 7.210 6.270 ( 0.978 0.978 0.000) 1.383 6.278 ( -0.737 -0.737 0.000) 1.043 6.309 ( 0.473 0.473 0.000) 0.669 6.670 ( -2.503 -2.503 0.000) 3.540 6.701 ( -1.449 -1.449 0.000) 2.049 6.724 ( -1.403 -1.403 0.000) 1.984 6.726 ( -2.419 -2.419 0.000) 3.421 6.757 ( -0.501 -0.501 0.000) 0.709 6.780 ( 2.068 2.068 0.000) 2.924 6.905 ( -0.082 -0.082 0.000) 0.115 6.969 ( 1.831 1.831 0.000) 2.590 7.237 ( -5.195 -5.195 0.000) 7.346 7.242 ( -4.415 -4.415 0.000) 6.244 7.402 ( 1.031 1.031 0.000) 1.458 7.581 ( -1.324 -1.324 0.000) 1.873 7.584 ( -1.086 -1.086 0.000) 1.535 7.618 ( -0.609 -0.609 0.000) 0.862 7.636 ( 0.075 0.075 0.000) 0.106 7.646 ( -0.305 -0.305 0.000) 0.431 7.713 ( 3.156 3.156 0.000) 4.463 7.756 ( 2.070 2.070 0.000) 2.927 7.767 ( 2.697 2.697 0.000) 3.814 7.858 ( 4.077 4.077 0.000) 5.766 8.033 ( -0.703 -0.703 0.000) 0.994 8.036 ( -0.388 -0.388 0.000) 0.548 8.038 ( -0.390 -0.390 0.000) 0.552 8.252 ( 0.262 0.262 0.000) 0.371 8.253 ( 0.239 0.239 0.000) 0.339 8.311 ( -1.555 -1.555 0.000) 2.199 8.313 ( -1.465 -1.465 0.000) 2.072 8.332 ( 0.212 0.212 0.000) 0.299 8.340 ( 0.532 0.532 0.000) 0.752 8.349 ( 0.425 0.425 0.000) 0.601 8.371 ( -0.304 -0.304 0.000) 0.430 8.374 ( 0.305 0.305 0.000) 0.431 8.391 ( 0.674 0.674 0.000) 0.954 8.416 ( -0.029 -0.029 0.000) 0.041 8.427 ( 0.533 0.533 0.000) 0.754 8.441 ( 0.800 0.800 0.000) 1.131 8.516 ( -1.057 -1.057 0.000) 1.495 8.552 ( -1.199 -1.199 0.000) 1.696 8.562 ( -0.008 -0.008 0.000) 0.012 8.570 ( 0.101 0.101 0.000) 0.142 8.575 ( 0.047 0.047 0.000) 0.067 8.588 ( 0.157 0.157 0.000) 0.221 8.600 ( -0.383 -0.383 0.000) 0.542 8.603 ( -0.225 -0.225 0.000) 0.318 8.605 ( -0.158 -0.158 0.000) 0.224 10.081 ( 0.511 0.511 0.000) 0.723 10.082 ( 0.557 0.557 0.000) 0.788 10.114 ( 0.051 0.051 0.000) 0.072 10.119 ( 0.396 0.396 0.000) 0.561 10.123 ( -0.044 -0.044 0.000) 0.063 10.134 ( 0.205 0.205 0.000) 0.290 10.143 ( 0.254 0.254 0.000) 0.360 10.144 ( 0.193 0.193 0.000) 0.274 10.169 ( -0.222 -0.222 0.000) 0.314 10.179 ( 0.086 0.086 0.000) 0.121 10.183 ( 0.324 0.324 0.000) 0.459 10.215 ( -0.643 -0.643 0.000) 0.909 10.217 ( -0.628 -0.628 0.000) 0.889 10.220 ( -0.432 -0.432 0.000) 0.611 10.230 ( -0.542 -0.542 0.000) 0.767 10.234 ( -0.236 -0.236 0.000) 0.333 10.516 ( -0.003 -0.003 0.000) 0.005 10.519 ( -0.036 -0.036 0.000) 0.050 10.527 ( 0.599 0.599 0.000) 0.847 10.537 ( 0.273 0.273 0.000) 0.386 10.567 ( -0.511 -0.511 0.000) 0.722 10.578 ( -0.012 -0.012 0.000) 0.018 10.587 ( 0.359 0.359 0.000) 0.507 10.661 ( -0.888 -0.888 0.000) 1.256 ======================= Grid point 7 (5/10) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.080 ( 21.178 6.799 0.000) 22.242 1.120 ( 20.547 9.798 0.000) 22.764 1.450 ( -15.511 2.292 0.000) 15.679 1.472 ( -14.713 4.302 0.000) 15.329 1.627 ( 1.086 -0.818 0.000) 1.360 1.642 ( 2.392 1.250 0.000) 2.699 1.649 ( 3.843 2.430 0.000) 4.547 1.670 ( 0.291 -0.063 0.000) 0.298 1.674 ( 0.124 0.066 0.000) 0.140 1.681 ( -0.388 -1.971 0.000) 2.009 1.690 ( 0.135 -0.977 0.000) 0.986 1.695 ( 0.433 0.327 0.000) 0.542 1.711 ( -0.117 0.232 0.000) 0.260 1.723 ( -0.547 -0.184 0.000) 0.577 1.859 ( -1.130 -0.565 0.000) 1.263 1.863 ( -1.298 0.164 0.000) 1.308 1.962 ( 4.457 -4.159 0.000) 6.096 1.986 ( 5.255 -2.973 0.000) 6.037 2.041 ( -3.598 -4.567 0.000) 5.814 2.106 ( 4.912 4.409 0.000) 6.601 2.127 ( 0.832 -1.313 0.000) 1.555 2.162 ( -3.167 -2.438 0.000) 3.997 2.191 ( -1.556 0.070 0.000) 1.557 2.229 ( -0.147 -1.921 0.000) 1.927 2.238 ( 1.345 2.535 0.000) 2.870 2.254 ( 2.569 -0.474 0.000) 2.612 2.308 ( -0.154 -0.152 0.000) 0.217 2.327 ( -0.781 -0.653 0.000) 1.018 2.334 ( -1.382 1.379 0.000) 1.952 2.359 ( 0.937 2.235 0.000) 2.423 2.365 ( -0.102 2.416 0.000) 2.418 2.379 ( 0.396 0.342 0.000) 0.523 2.399 ( 1.935 1.459 0.000) 2.424 2.408 ( 1.247 0.876 0.000) 1.524 2.456 ( -2.842 0.263 0.000) 2.854 2.494 ( -1.421 3.447 0.000) 3.728 2.502 ( 5.576 -3.450 0.000) 6.557 2.548 ( 1.823 1.663 0.000) 2.468 2.572 ( -1.038 0.836 0.000) 1.333 2.615 ( 0.313 -0.778 0.000) 0.839 2.633 ( 0.057 0.349 0.000) 0.354 2.648 ( 0.483 0.020 0.000) 0.483 2.659 ( 1.523 0.344 0.000) 1.561 2.674 ( 0.818 1.541 0.000) 1.745 2.681 ( 1.293 0.789 0.000) 1.514 2.689 ( -0.635 -0.568 0.000) 0.852 2.701 ( -0.210 0.495 0.000) 0.538 2.758 ( 0.895 0.435 0.000) 0.995 2.765 ( -0.152 0.235 0.000) 0.280 2.772 ( -0.242 0.033 0.000) 0.244 2.776 ( 0.638 0.152 0.000) 0.656 2.781 ( 0.461 0.396 0.000) 0.608 2.783 ( -0.619 0.123 0.000) 0.631 2.794 ( -0.238 0.658 0.000) 0.700 2.806 ( -0.488 1.048 0.000) 1.156 2.809 ( -0.534 0.594 0.000) 0.798 2.815 ( 0.186 -0.116 0.000) 0.219 2.823 ( 0.459 -0.113 0.000) 0.473 2.848 ( -1.827 -0.547 0.000) 1.907 2.871 ( -2.416 0.228 0.000) 2.427 2.888 ( 0.245 -2.148 0.000) 2.162 2.914 ( 0.018 0.334 0.000) 0.334 2.923 ( 0.235 -1.302 0.000) 1.323 2.937 ( -0.160 0.969 0.000) 0.982 2.950 ( 0.595 0.607 0.000) 0.849 2.979 ( -6.712 1.629 0.000) 6.907 3.064 ( 0.040 -0.427 0.000) 0.429 3.079 ( 0.074 0.796 0.000) 0.800 3.086 ( 0.127 0.294 0.000) 0.321 3.097 ( 0.180 1.208 0.000) 1.222 3.220 ( 1.871 0.456 0.000) 1.926 3.367 ( -17.347 4.292 0.000) 17.870 4.061 ( 11.840 -27.154 0.000) 29.623 4.335 ( -15.079 -22.144 0.000) 26.791 4.546 ( 3.691 4.481 0.000) 5.806 4.583 ( 6.882 4.255 0.000) 8.091 4.802 ( -9.399 0.513 0.000) 9.413 4.960 ( 1.729 9.526 0.000) 9.681 5.038 ( 0.142 4.996 0.000) 4.998 5.172 ( 2.298 2.155 0.000) 3.150 5.392 ( 0.532 -10.200 0.000) 10.214 5.536 ( 1.655 3.804 0.000) 4.149 5.568 ( -4.490 -4.769 0.000) 6.550 5.604 ( -4.352 6.607 0.000) 7.912 5.866 ( -0.868 5.851 0.000) 5.915 5.903 ( 8.422 2.262 0.000) 8.720 6.002 ( 2.196 4.295 0.000) 4.823 6.034 ( 2.616 1.050 0.000) 2.819 6.105 ( 3.673 1.900 0.000) 4.135 6.158 ( -1.783 -2.437 0.000) 3.020 6.250 ( -1.814 -2.619 0.000) 3.185 6.301 ( -0.379 1.955 0.000) 1.991 6.394 ( 10.301 2.625 0.000) 10.630 6.595 ( -8.910 -0.395 0.000) 8.919 6.646 ( -0.469 -3.682 0.000) 3.712 6.687 ( -0.624 -1.237 0.000) 1.385 6.714 ( -0.928 -3.265 0.000) 3.394 6.755 ( 0.304 -1.920 0.000) 1.944 6.817 ( 1.978 3.043 0.000) 3.629 6.872 ( -3.062 2.117 0.000) 3.723 7.010 ( 2.324 0.983 0.000) 2.524 7.075 ( -5.256 1.037 0.000) 5.358 7.265 ( 0.931 -10.925 0.000) 10.965 7.424 ( 0.967 0.294 0.000) 1.011 7.558 ( -0.916 -0.124 0.000) 0.924 7.559 ( -1.001 -0.146 0.000) 1.011 7.602 ( -0.392 -0.114 0.000) 0.408 7.631 ( -0.358 0.383 0.000) 0.524 7.656 ( 0.535 -1.374 0.000) 1.474 7.755 ( 1.426 1.515 0.000) 2.080 7.784 ( 0.168 6.091 0.000) 6.093 7.789 ( 0.720 3.423 0.000) 3.498 7.956 ( 4.535 -0.071 0.000) 4.535 8.013 ( -1.604 -0.843 0.000) 1.812 8.028 ( -0.475 0.000 0.000) 0.475 8.029 ( -0.253 0.042 0.000) 0.256 8.259 ( 0.675 -0.257 0.000) 0.723 8.264 ( 0.797 -0.715 0.000) 1.071 8.281 ( -1.434 -0.958 0.000) 1.724 8.286 ( -1.234 -1.225 0.000) 1.739 8.336 ( 0.116 1.056 0.000) 1.062 8.342 ( 0.040 1.353 0.000) 1.354 8.358 ( -0.387 -0.117 0.000) 0.404 8.373 ( -0.029 1.160 0.000) 1.160 8.386 ( 2.339 -0.009 0.000) 2.339 8.405 ( 0.420 0.021 0.000) 0.420 8.421 ( 0.438 -0.666 0.000) 0.797 8.437 ( 0.419 0.264 0.000) 0.495 8.450 ( 0.069 0.628 0.000) 0.632 8.471 ( -3.108 -0.201 0.000) 3.115 8.537 ( -0.266 -2.293 0.000) 2.309 8.563 ( 0.084 0.398 0.000) 0.407 8.572 ( 0.083 -0.062 0.000) 0.104 8.577 ( 0.156 0.322 0.000) 0.358 8.589 ( -0.246 -0.601 0.000) 0.649 8.596 ( -0.299 -0.067 0.000) 0.307 8.597 ( 0.193 -0.149 0.000) 0.243 8.603 ( -0.128 -0.255 0.000) 0.285 10.092 ( 0.443 0.263 0.000) 0.515 10.095 ( 0.813 0.394 0.000) 0.903 10.109 ( -0.553 0.122 0.000) 0.566 10.124 ( -0.137 0.703 0.000) 0.717 10.127 ( 0.193 0.424 0.000) 0.466 10.136 ( 0.754 0.352 0.000) 0.832 10.140 ( -0.203 0.607 0.000) 0.640 10.156 ( -0.955 0.210 0.000) 0.978 10.166 ( 1.533 -0.373 0.000) 1.577 10.186 ( 0.594 -0.651 0.000) 0.881 10.191 ( 0.475 -0.213 0.000) 0.520 10.197 ( -1.285 -0.378 0.000) 1.340 10.202 ( -0.823 -0.635 0.000) 1.039 10.208 ( -0.670 -0.132 0.000) 0.683 10.223 ( -0.135 -0.769 0.000) 0.781 10.230 ( -0.148 -0.137 0.000) 0.202 10.517 ( 0.042 -0.263 0.000) 0.266 10.520 ( 0.081 -0.105 0.000) 0.133 10.541 ( 0.635 0.297 0.000) 0.701 10.545 ( 0.842 0.698 0.000) 1.094 10.555 ( -0.760 -0.197 0.000) 0.785 10.565 ( -1.001 0.787 0.000) 1.273 10.609 ( 1.481 -0.628 0.000) 1.609 10.638 ( -1.450 -0.794 0.000) 1.653 ======================= Grid point 12 (6/10) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.271 ( 12.236 12.236 0.000) 17.305 1.351 ( 13.066 13.066 0.000) 18.478 1.510 ( -5.265 -5.265 0.000) 7.446 1.513 ( -1.586 -1.586 0.000) 2.243 1.538 ( -1.817 -1.817 0.000) 2.570 1.591 ( -4.178 -4.178 0.000) 5.908 1.637 ( -1.594 -1.594 0.000) 2.254 1.643 ( -0.328 -0.328 0.000) 0.464 1.675 ( -0.048 -0.048 0.000) 0.068 1.676 ( -0.112 -0.112 0.000) 0.158 1.704 ( 0.282 0.282 0.000) 0.398 1.708 ( 0.135 0.135 0.000) 0.190 1.724 ( 0.717 0.717 0.000) 1.014 1.725 ( 0.622 0.622 0.000) 0.879 1.839 ( -1.424 -1.424 0.000) 2.013 1.861 ( -0.550 -0.550 0.000) 0.777 1.864 ( -1.984 -1.984 0.000) 2.805 1.926 ( -4.185 -4.185 0.000) 5.918 2.004 ( 2.377 2.377 0.000) 3.361 2.075 ( -3.564 -3.564 0.000) 5.040 2.096 ( -1.372 -1.372 0.000) 1.940 2.191 ( -0.274 -0.274 0.000) 0.388 2.197 ( -0.783 -0.783 0.000) 1.107 2.252 ( 0.891 0.891 0.000) 1.260 2.257 ( 0.753 0.753 0.000) 1.065 2.280 ( 2.494 2.494 0.000) 3.527 2.319 ( 0.376 0.376 0.000) 0.532 2.324 ( 0.234 0.234 0.000) 0.331 2.363 ( 2.026 2.026 0.000) 2.865 2.384 ( 0.533 0.533 0.000) 0.754 2.388 ( 0.974 0.974 0.000) 1.378 2.398 ( -0.950 -0.950 0.000) 1.344 2.405 ( 0.218 0.218 0.000) 0.308 2.436 ( 1.479 1.479 0.000) 2.092 2.457 ( 0.879 0.879 0.000) 1.243 2.460 ( -0.608 -0.608 0.000) 0.860 2.547 ( 0.809 0.809 0.000) 1.144 2.580 ( 1.029 1.029 0.000) 1.455 2.597 ( -0.669 -0.669 0.000) 0.945 2.613 ( 2.777 2.777 0.000) 3.927 2.646 ( 1.162 1.162 0.000) 1.644 2.658 ( 0.755 0.755 0.000) 1.067 2.666 ( -0.367 -0.367 0.000) 0.520 2.688 ( -0.324 -0.324 0.000) 0.458 2.698 ( 1.500 1.500 0.000) 2.121 2.713 ( 4.401 4.401 0.000) 6.223 2.716 ( 0.695 0.695 0.000) 0.983 2.758 ( -0.319 -0.319 0.000) 0.452 2.770 ( -0.186 -0.186 0.000) 0.263 2.775 ( -0.532 -0.532 0.000) 0.753 2.782 ( 0.686 0.686 0.000) 0.970 2.782 ( 0.445 0.445 0.000) 0.629 2.792 ( 0.506 0.506 0.000) 0.716 2.798 ( 0.007 0.007 0.000) 0.010 2.810 ( -0.197 -0.197 0.000) 0.279 2.816 ( 0.081 0.081 0.000) 0.114 2.828 ( 0.760 0.760 0.000) 1.075 2.834 ( 0.633 0.633 0.000) 0.895 2.839 ( -0.933 -0.933 0.000) 1.319 2.840 ( -0.985 -0.985 0.000) 1.393 2.881 ( 0.572 0.572 0.000) 0.808 2.890 ( -1.101 -1.101 0.000) 1.557 2.929 ( 1.346 1.346 0.000) 1.904 2.957 ( 0.330 0.330 0.000) 0.466 2.957 ( 0.328 0.328 0.000) 0.464 2.997 ( -1.058 -1.058 0.000) 1.496 3.059 ( 0.003 0.003 0.000) 0.004 3.091 ( 0.329 0.329 0.000) 0.465 3.092 ( 0.221 0.221 0.000) 0.312 3.118 ( 0.745 0.745 0.000) 1.054 3.257 ( 4.886 4.886 0.000) 6.910 3.473 ( -4.472 -4.472 0.000) 6.324 3.618 ( -4.515 -4.515 0.000) 6.385 3.905 ( -21.439 -21.439 0.000) 30.319 4.639 ( 3.860 3.860 0.000) 5.459 4.690 ( 6.166 6.166 0.000) 8.720 4.790 ( -2.669 -2.669 0.000) 3.774 5.013 ( 0.538 0.538 0.000) 0.761 5.113 ( -3.730 -3.730 0.000) 5.275 5.163 ( 2.713 2.713 0.000) 3.837 5.233 ( -4.447 -4.447 0.000) 6.289 5.491 ( -2.361 -2.361 0.000) 3.339 5.605 ( 3.413 3.413 0.000) 4.827 5.837 ( 6.460 6.460 0.000) 9.136 5.859 ( 3.769 3.769 0.000) 5.330 5.982 ( 1.757 1.757 0.000) 2.484 6.026 ( 2.171 2.171 0.000) 3.071 6.053 ( -4.983 -4.983 0.000) 7.047 6.132 ( -1.254 -1.254 0.000) 1.774 6.160 ( 3.833 3.833 0.000) 5.421 6.198 ( -1.436 -1.436 0.000) 2.031 6.336 ( 1.421 1.421 0.000) 2.009 6.463 ( 4.705 4.705 0.000) 6.654 6.563 ( -4.181 -4.181 0.000) 5.912 6.587 ( -1.602 -1.602 0.000) 2.266 6.666 ( -0.751 -0.751 0.000) 1.063 6.674 ( -0.942 -0.942 0.000) 1.333 6.708 ( -2.024 -2.024 0.000) 2.862 6.865 ( 1.836 1.836 0.000) 2.596 6.889 ( -0.457 -0.457 0.000) 0.646 7.030 ( 1.245 1.245 0.000) 1.761 7.089 ( -1.929 -1.929 0.000) 2.727 7.105 ( -2.693 -2.693 0.000) 3.808 7.430 ( 0.236 0.236 0.000) 0.333 7.554 ( -0.165 -0.165 0.000) 0.233 7.559 ( 0.026 0.026 0.000) 0.037 7.596 ( -0.296 -0.296 0.000) 0.419 7.635 ( -0.112 -0.112 0.000) 0.158 7.637 ( -0.344 -0.344 0.000) 0.486 7.770 ( 0.535 0.535 0.000) 0.756 7.831 ( 1.421 1.421 0.000) 2.009 7.892 ( 2.920 2.920 0.000) 4.129 7.960 ( 0.889 0.889 0.000) 1.258 7.990 ( -1.550 -1.550 0.000) 2.193 8.030 ( 0.028 0.028 0.000) 0.040 8.030 ( 0.159 0.159 0.000) 0.225 8.252 ( -0.245 -0.245 0.000) 0.346 8.254 ( -0.369 -0.369 0.000) 0.521 8.266 ( -0.339 -0.339 0.000) 0.479 8.269 ( -0.567 -0.567 0.000) 0.802 8.351 ( -0.295 -0.295 0.000) 0.417 8.353 ( 0.492 0.492 0.000) 0.696 8.385 ( 1.662 1.662 0.000) 2.351 8.388 ( 0.338 0.338 0.000) 0.478 8.389 ( 1.631 1.631 0.000) 2.306 8.409 ( 0.171 0.171 0.000) 0.242 8.412 ( -0.156 -0.156 0.000) 0.221 8.444 ( 0.289 0.289 0.000) 0.409 8.455 ( -0.952 -0.952 0.000) 1.347 8.462 ( -0.623 -0.623 0.000) 0.881 8.482 ( -2.223 -2.223 0.000) 3.143 8.570 ( -0.045 -0.045 0.000) 0.064 8.570 ( 0.119 0.119 0.000) 0.168 8.580 ( -0.086 -0.086 0.000) 0.121 8.582 ( 0.144 0.144 0.000) 0.204 8.592 ( -0.324 -0.324 0.000) 0.458 8.597 ( 0.066 0.066 0.000) 0.094 8.599 ( -0.103 -0.103 0.000) 0.146 10.097 ( 0.169 0.169 0.000) 0.239 10.098 ( 0.066 0.066 0.000) 0.093 10.123 ( 0.750 0.750 0.000) 1.061 10.133 ( 0.228 0.228 0.000) 0.322 10.139 ( 0.760 0.760 0.000) 1.075 10.142 ( 0.025 0.025 0.000) 0.035 10.152 ( 0.449 0.449 0.000) 0.635 10.158 ( 0.004 0.004 0.000) 0.005 10.162 ( 0.032 0.032 0.000) 0.045 10.173 ( -0.336 -0.336 0.000) 0.475 10.182 ( -0.748 -0.748 0.000) 1.058 10.188 ( -0.487 -0.487 0.000) 0.689 10.190 ( -0.375 -0.375 0.000) 0.530 10.205 ( -0.181 -0.181 0.000) 0.256 10.208 ( -0.417 -0.417 0.000) 0.590 10.228 ( -0.072 -0.072 0.000) 0.101 10.514 ( -0.051 -0.051 0.000) 0.072 10.520 ( 0.043 0.043 0.000) 0.061 10.545 ( 0.178 0.178 0.000) 0.251 10.550 ( -0.299 -0.299 0.000) 0.423 10.563 ( 1.041 1.041 0.000) 1.473 10.578 ( 0.002 0.002 0.000) 0.003 10.599 ( 0.193 0.193 0.000) 0.273 10.618 ( -1.226 -1.226 0.000) 1.734 ======================= Grid point 31 (7/10) ======================= q-point: ( 0.20 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 19 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.856 ( 13.837 13.837 13.837) 23.966 0.856 ( 13.837 13.837 13.837) 23.966 1.456 ( 17.964 17.964 17.964) 31.114 1.606 ( -1.393 -1.393 -1.393) 2.412 1.606 ( -1.393 -1.393 -1.393) 2.412 1.647 ( -0.856 -0.856 -0.856) 1.483 1.660 ( -0.489 -0.489 -0.489) 0.846 1.660 ( -0.489 -0.489 -0.489) 0.846 1.679 ( 0.047 0.047 0.047) 0.082 1.679 ( 0.047 0.047 0.047) 0.082 1.685 ( 0.201 0.201 0.201) 0.348 1.698 ( 0.572 0.572 0.572) 0.991 1.742 ( -0.908 -0.908 -0.908) 1.573 1.742 ( -0.908 -0.908 -0.908) 1.573 1.836 ( 0.905 0.905 0.905) 1.568 1.928 ( -6.361 -6.361 -6.361) 11.017 1.965 ( 0.189 0.189 0.189) 0.328 1.965 ( 0.189 0.189 0.189) 0.328 2.016 ( 4.186 4.186 4.186) 7.250 2.072 ( -2.211 -2.211 -2.211) 3.830 2.072 ( -2.211 -2.211 -2.211) 3.830 2.173 ( -1.845 -1.845 -1.845) 3.195 2.173 ( -1.845 -1.845 -1.845) 3.195 2.226 ( -1.393 -1.393 -1.393) 2.413 2.249 ( -0.434 -0.434 -0.434) 0.752 2.249 ( -0.434 -0.434 -0.434) 0.752 2.314 ( -0.339 -0.339 -0.339) 0.587 2.314 ( -0.339 -0.339 -0.339) 0.587 2.334 ( -0.439 -0.439 -0.439) 0.760 2.375 ( 0.840 0.840 0.840) 1.455 2.375 ( 0.840 0.840 0.840) 1.455 2.380 ( 1.333 1.333 1.333) 2.308 2.399 ( 0.341 0.341 0.341) 0.590 2.399 ( 0.341 0.341 0.341) 0.590 2.403 ( -1.393 -1.393 -1.393) 2.413 2.505 ( 0.541 0.541 0.541) 0.937 2.509 ( 0.223 0.223 0.223) 0.386 2.509 ( 0.223 0.223 0.223) 0.386 2.601 ( -0.142 -0.142 -0.142) 0.246 2.601 ( -0.142 -0.142 -0.142) 0.246 2.620 ( 0.365 0.365 0.365) 0.633 2.643 ( 0.421 0.421 0.421) 0.728 2.655 ( 0.761 0.761 0.761) 1.318 2.655 ( 0.761 0.761 0.761) 1.318 2.701 ( 1.487 1.487 1.487) 2.575 2.704 ( 0.017 0.017 0.017) 0.029 2.704 ( 0.017 0.017 0.017) 0.029 2.749 ( 1.115 1.115 1.115) 1.932 2.757 ( 0.443 0.443 0.443) 0.767 2.757 ( 0.443 0.443 0.443) 0.767 2.779 ( 0.058 0.058 0.058) 0.100 2.779 ( 0.058 0.058 0.058) 0.100 2.780 ( 0.372 0.372 0.372) 0.644 2.799 ( 0.416 0.416 0.416) 0.721 2.799 ( 0.416 0.416 0.416) 0.721 2.810 ( -0.524 -0.524 -0.524) 0.907 2.820 ( -0.280 -0.280 -0.280) 0.485 2.820 ( -0.280 -0.280 -0.280) 0.485 2.877 ( -0.214 -0.214 -0.214) 0.371 2.877 ( -0.214 -0.214 -0.214) 0.371 2.887 ( -0.830 -0.830 -0.830) 1.437 2.917 ( -0.048 -0.048 -0.048) 0.082 2.917 ( -0.048 -0.048 -0.048) 0.082 2.926 ( 0.554 0.554 0.554) 0.960 2.947 ( 0.467 0.467 0.467) 0.808 3.058 ( -0.269 -0.269 -0.269) 0.467 3.058 ( -0.269 -0.269 -0.269) 0.467 3.081 ( 0.424 0.424 0.424) 0.735 3.089 ( 0.258 0.258 0.258) 0.447 3.089 ( 0.258 0.258 0.258) 0.447 3.208 ( 0.231 0.231 0.231) 0.401 3.900 ( -5.951 -5.951 -5.951) 10.307 3.900 ( -5.951 -5.951 -5.951) 10.307 4.026 ( -4.580 -4.580 -4.580) 7.932 4.623 ( -4.063 -4.063 -4.063) 7.037 4.623 ( -4.063 -4.063 -4.063) 7.037 4.754 ( -10.355 -10.355 -10.355) 17.936 4.924 ( 4.186 4.186 4.186) 7.251 5.122 ( 4.563 4.563 4.563) 7.904 5.122 ( 4.563 4.563 4.563) 7.904 5.549 ( 2.670 2.670 2.670) 4.624 5.549 ( 2.670 2.670 2.670) 4.624 5.581 ( -5.672 -5.672 -5.672) 9.824 5.747 ( 3.043 3.043 3.043) 5.271 5.747 ( 3.043 3.043 3.043) 5.271 5.779 ( 1.424 1.424 1.424) 2.467 5.947 ( 1.000 1.000 1.000) 1.732 6.052 ( 4.423 4.423 4.423) 7.661 6.096 ( 1.427 1.427 1.427) 2.472 6.096 ( 1.427 1.427 1.427) 2.472 6.276 ( 0.150 0.150 0.150) 0.260 6.276 ( 0.150 0.150 0.150) 0.260 6.310 ( -0.018 -0.018 -0.018) 0.032 6.675 ( -1.565 -1.565 -1.565) 2.710 6.675 ( -1.565 -1.565 -1.565) 2.710 6.706 ( -2.060 -2.060 -2.060) 3.568 6.717 ( -1.070 -1.070 -1.070) 1.853 6.717 ( -1.070 -1.070 -1.070) 1.853 6.805 ( 1.750 1.750 1.750) 3.031 6.919 ( 0.705 0.705 0.705) 1.221 6.988 ( 1.606 1.606 1.606) 2.781 7.244 ( -3.544 -3.544 -3.544) 6.139 7.251 ( -2.854 -2.854 -2.854) 4.943 7.251 ( -2.854 -2.854 -2.854) 4.943 7.572 ( -0.656 -0.656 -0.656) 1.137 7.572 ( -0.656 -0.656 -0.656) 1.137 7.641 ( -0.291 -0.291 -0.291) 0.505 7.642 ( 0.208 0.208 0.208) 0.360 7.702 ( 1.291 1.291 1.291) 2.236 7.702 ( 1.291 1.291 1.291) 2.236 7.792 ( 2.699 2.699 2.699) 4.675 7.792 ( 2.699 2.699 2.699) 4.675 7.880 ( 2.809 2.809 2.809) 4.865 8.029 ( -0.507 -0.507 -0.507) 0.878 8.033 ( -0.362 -0.362 -0.362) 0.627 8.033 ( -0.362 -0.362 -0.362) 0.627 8.252 ( 0.036 0.036 0.036) 0.062 8.252 ( 0.036 0.036 0.036) 0.062 8.298 ( -1.251 -1.251 -1.251) 2.167 8.298 ( -1.251 -1.251 -1.251) 2.167 8.341 ( 0.392 0.392 0.392) 0.679 8.341 ( 0.392 0.392 0.392) 0.679 8.348 ( 0.323 0.323 0.323) 0.560 8.379 ( 0.206 0.206 0.206) 0.356 8.379 ( 0.206 0.206 0.206) 0.356 8.397 ( 0.641 0.641 0.641) 1.110 8.406 ( -0.109 -0.109 -0.109) 0.188 8.441 ( 0.384 0.384 0.384) 0.666 8.441 ( 0.384 0.384 0.384) 0.666 8.512 ( -0.644 -0.644 -0.644) 1.116 8.551 ( -0.678 -0.678 -0.678) 1.174 8.551 ( -0.678 -0.678 -0.678) 1.174 8.567 ( -0.065 -0.065 -0.065) 0.113 8.582 ( 0.131 0.131 0.131) 0.227 8.582 ( 0.131 0.131 0.131) 0.227 8.596 ( -0.456 -0.456 -0.456) 0.789 8.601 ( -0.204 -0.204 -0.204) 0.354 8.601 ( -0.204 -0.204 -0.204) 0.354 10.087 ( 0.542 0.542 0.542) 0.938 10.087 ( 0.542 0.542 0.542) 0.938 10.118 ( 0.184 0.184 0.184) 0.318 10.118 ( 0.184 0.184 0.184) 0.318 10.128 ( -0.064 -0.064 -0.064) 0.110 10.135 ( 0.300 0.300 0.300) 0.519 10.135 ( 0.300 0.300 0.300) 0.519 10.155 ( 0.341 0.341 0.341) 0.591 10.167 ( -0.226 -0.226 -0.226) 0.392 10.181 ( 0.069 0.069 0.069) 0.119 10.181 ( 0.069 0.069 0.069) 0.119 10.209 ( -0.647 -0.647 -0.647) 1.121 10.209 ( -0.647 -0.647 -0.647) 1.121 10.220 ( -0.305 -0.305 -0.305) 0.528 10.227 ( -0.418 -0.418 -0.418) 0.723 10.227 ( -0.418 -0.418 -0.418) 0.723 10.518 ( -0.008 -0.008 -0.008) 0.014 10.522 ( 0.202 0.202 0.202) 0.349 10.522 ( 0.202 0.202 0.202) 0.349 10.545 ( 0.426 0.426 0.426) 0.738 10.572 ( -0.212 -0.212 -0.212) 0.367 10.572 ( -0.212 -0.212 -0.212) 0.367 10.587 ( 0.238 0.238 0.238) 0.411 10.652 ( -0.843 -0.843 -0.843) 1.460 ======================= Grid point 32 (8/10) ======================= q-point: ( 0.40 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.160 ( 17.714 7.496 7.496) 20.644 1.191 ( 18.443 7.782 7.782) 21.477 1.476 ( -13.408 2.456 2.456) 13.850 1.504 ( -12.162 3.229 3.229) 12.991 1.628 ( -0.480 -1.221 -1.221) 1.792 1.632 ( -0.993 -0.617 -0.617) 1.322 1.662 ( 0.198 -0.728 -0.728) 1.049 1.669 ( -0.473 -0.540 -0.540) 0.899 1.682 ( 2.810 1.171 1.171) 3.262 1.686 ( 0.244 -0.269 -0.269) 0.452 1.688 ( 0.431 0.655 0.655) 1.022 1.696 ( -0.583 -0.156 -0.156) 0.623 1.708 ( 0.407 0.159 0.159) 0.465 1.726 ( -0.326 0.455 0.455) 0.721 1.844 ( -0.721 -1.806 -1.806) 2.654 1.854 ( -0.934 0.489 0.489) 1.162 1.965 ( 2.490 -1.475 -1.475) 3.248 2.001 ( 0.746 -2.409 -2.409) 3.488 2.054 ( 2.576 0.044 0.044) 2.576 2.071 ( -0.633 -0.567 -0.567) 1.022 2.124 ( 0.234 1.318 1.318) 1.879 2.130 ( -0.303 -2.410 -2.410) 3.422 2.175 ( -1.624 -1.241 -1.241) 2.391 2.203 ( -1.277 -0.313 -0.313) 1.351 2.250 ( 4.686 1.921 1.921) 5.416 2.259 ( 0.787 -1.215 -1.215) 1.890 2.291 ( -0.049 -0.837 -0.837) 1.184 2.318 ( 1.655 -2.306 -2.306) 3.657 2.319 ( -0.872 -0.842 -0.842) 1.476 2.366 ( -1.531 0.248 0.248) 1.570 2.373 ( 0.425 0.771 0.771) 1.170 2.387 ( -0.577 0.994 0.994) 1.519 2.408 ( 1.657 1.269 1.269) 2.443 2.415 ( 1.195 0.458 0.458) 1.359 2.479 ( 0.127 0.550 0.550) 0.788 2.484 ( -1.777 1.456 1.456) 2.720 2.496 ( 6.176 -0.449 -0.449) 6.209 2.549 ( 1.768 -0.207 -0.207) 1.792 2.585 ( -1.056 0.768 0.768) 1.514 2.599 ( -1.024 -0.252 -0.252) 1.084 2.644 ( 1.884 0.855 0.855) 2.239 2.658 ( 0.699 0.432 0.432) 0.928 2.663 ( 0.999 0.840 0.840) 1.553 2.677 ( 0.530 0.968 0.968) 1.469 2.699 ( -0.070 0.591 0.591) 0.839 2.703 ( 0.001 0.645 0.645) 0.912 2.720 ( 1.545 2.338 2.338) 3.649 2.760 ( 0.236 0.537 0.537) 0.795 2.772 ( 0.250 0.203 0.203) 0.381 2.775 ( 0.127 0.356 0.356) 0.519 2.780 ( -0.372 -0.209 -0.209) 0.474 2.780 ( 0.912 0.297 0.297) 1.004 2.788 ( 0.087 0.425 0.425) 0.608 2.798 ( -0.284 -0.108 -0.108) 0.322 2.810 ( -0.183 0.346 0.346) 0.523 2.811 ( 0.930 0.419 0.419) 1.103 2.815 ( -0.157 0.040 0.040) 0.167 2.817 ( 0.389 0.038 0.038) 0.393 2.846 ( -1.778 0.080 0.080) 1.782 2.863 ( -1.872 -0.403 -0.403) 1.957 2.891 ( 0.853 -0.409 -0.409) 1.031 2.910 ( -0.603 -0.494 -0.494) 0.923 2.922 ( 0.568 -0.645 -0.645) 1.075 2.935 ( 0.030 -0.227 -0.227) 0.323 2.951 ( 0.295 1.040 1.040) 1.500 3.007 ( -5.454 2.453 2.453) 6.464 3.067 ( 0.538 -0.066 -0.066) 0.546 3.078 ( -0.605 0.436 0.436) 0.865 3.094 ( 0.528 0.435 0.435) 0.810 3.099 ( 0.167 0.390 0.390) 0.576 3.229 ( 2.831 1.017 1.017) 3.175 3.415 ( -20.331 5.573 5.573) 21.805 4.091 ( 12.579 -10.523 -10.523) 19.485 4.160 ( 10.919 -9.353 -9.353) 17.152 4.370 ( -14.915 -7.738 -7.738) 18.499 4.419 ( -14.473 -7.861 -7.861) 18.250 4.786 ( 6.818 -9.237 -9.237) 14.736 4.907 ( -4.748 -3.172 -3.172) 6.531 5.206 ( 3.549 7.554 7.554) 11.257 5.228 ( 2.699 8.041 8.041) 11.687 5.485 ( -0.587 2.941 2.941) 4.201 5.523 ( -2.817 5.601 5.601) 8.407 5.610 ( 1.768 2.920 2.920) 4.493 5.665 ( -4.101 4.884 4.884) 8.033 5.880 ( 4.675 2.047 2.047) 5.499 5.911 ( 5.269 -0.826 -0.826) 5.397 6.014 ( -1.604 2.441 2.441) 3.807 6.024 ( 5.292 0.042 0.042) 5.293 6.130 ( -1.968 -2.671 -2.671) 4.259 6.133 ( 1.741 2.144 2.144) 3.497 6.262 ( -1.020 -1.198 -1.198) 1.977 6.277 ( -1.846 -0.069 -0.069) 1.849 6.381 ( 9.223 -1.289 -1.289) 9.402 6.571 ( -9.078 -2.540 -2.540) 9.763 6.644 ( -0.211 -2.037 -2.037) 2.889 6.664 ( -1.933 -2.120 -2.120) 3.567 6.719 ( 0.986 0.370 0.370) 1.117 6.728 ( 0.195 0.214 0.214) 0.360 6.845 ( 2.701 2.083 2.083) 3.997 6.904 ( -2.632 2.258 2.258) 4.138 7.020 ( 1.873 0.875 0.875) 2.245 7.080 ( -5.512 0.428 0.428) 5.545 7.265 ( 0.741 -5.630 -5.630) 7.996 7.267 ( 0.529 -5.370 -5.370) 7.612 7.561 ( -0.339 0.385 0.385) 0.641 7.562 ( -0.368 0.376 0.376) 0.647 7.634 ( -0.210 0.272 0.272) 0.439 7.637 ( -0.440 0.671 0.671) 1.046 7.711 ( 0.905 0.531 0.531) 1.176 7.722 ( -0.066 0.340 0.340) 0.485 7.823 ( 1.159 3.548 3.548) 5.150 7.830 ( 0.551 3.776 3.776) 5.369 7.959 ( 4.066 0.255 0.255) 4.082 8.011 ( -1.558 -0.347 -0.347) 1.633 8.026 ( -0.211 -0.158 -0.158) 0.307 8.027 ( -0.295 -0.172 -0.172) 0.382 8.255 ( 0.449 -0.337 -0.337) 0.655 8.257 ( 0.461 -0.583 -0.583) 0.944 8.273 ( -1.175 -0.808 -0.808) 1.639 8.274 ( -1.080 -0.999 -0.999) 1.779 8.343 ( 0.136 0.623 0.623) 0.891 8.345 ( -0.045 0.678 0.678) 0.960 8.371 ( 0.681 0.398 0.398) 0.884 8.377 ( -0.249 0.592 0.592) 0.874 8.387 ( 1.715 0.232 0.232) 1.746 8.407 ( 0.034 0.221 0.221) 0.314 8.417 ( 1.183 -0.171 -0.171) 1.208 8.442 ( -0.027 0.165 0.165) 0.235 8.449 ( 0.119 0.050 0.050) 0.138 8.472 ( -3.186 0.099 0.099) 3.189 8.539 ( 0.166 -0.945 -0.945) 1.347 8.546 ( -0.369 -0.742 -0.742) 1.112 8.570 ( 0.408 -0.287 -0.287) 0.575 8.580 ( -0.363 0.093 0.093) 0.387 8.588 ( -0.129 -0.327 -0.327) 0.480 8.589 ( 0.038 -0.108 -0.108) 0.158 8.596 ( 0.001 -0.147 -0.147) 0.208 8.599 ( -0.162 -0.256 -0.256) 0.397 10.099 ( 0.622 0.470 0.470) 0.910 10.100 ( 0.622 0.521 0.521) 0.964 10.115 ( -0.318 0.257 0.257) 0.483 10.117 ( -0.475 0.304 0.304) 0.640 10.135 ( 0.843 0.036 0.036) 0.845 10.139 ( 0.261 0.567 0.567) 0.844 10.146 ( 0.091 0.449 0.449) 0.642 10.157 ( -0.868 0.066 0.066) 0.873 10.166 ( 1.207 -0.028 -0.028) 1.208 10.182 ( 0.283 -0.449 -0.449) 0.695 10.190 ( 0.570 -0.224 -0.224) 0.652 10.192 ( -1.073 -0.438 -0.438) 1.239 10.195 ( -0.702 -0.676 -0.676) 1.186 10.205 ( -0.952 -0.196 -0.196) 0.992 10.221 ( -0.046 -0.435 -0.435) 0.617 10.223 ( -0.184 -0.458 -0.458) 0.674 10.519 ( 0.085 0.067 0.067) 0.127 10.521 ( -0.053 0.149 0.149) 0.218 10.537 ( 0.968 0.007 0.007) 0.968 10.553 ( 0.427 0.466 0.466) 0.785 10.557 ( -0.872 0.024 0.024) 0.873 10.566 ( -0.648 0.256 0.256) 0.742 10.604 ( 1.331 -0.455 -0.455) 1.478 10.631 ( -1.363 -0.709 -0.709) 1.692 ======================= Grid point 37 (9/10) ======================= q-point: ( 0.40 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.338 ( 10.670 10.670 6.620) 16.479 1.392 ( 11.704 11.704 4.097) 17.052 1.531 ( -2.929 -2.929 1.998) 4.599 1.534 ( -1.322 -1.322 2.025) 2.756 1.560 ( -2.339 -2.339 2.005) 3.867 1.604 ( -3.211 -3.211 1.048) 4.660 1.636 ( -1.402 -1.402 -0.113) 1.986 1.652 ( -0.568 -0.568 0.824) 1.151 1.663 ( -0.173 -0.173 -1.247) 1.271 1.670 ( -0.640 -0.640 -0.228) 0.933 1.687 ( -0.126 -0.126 -1.458) 1.469 1.723 ( 0.589 0.589 0.942) 1.257 1.732 ( 0.717 0.717 0.645) 1.202 1.733 ( 0.833 0.833 0.828) 1.440 1.818 ( 0.272 0.272 -1.879) 1.917 1.870 ( -1.662 -1.662 0.792) 2.480 1.885 ( -2.460 -2.460 2.156) 4.094 1.944 ( -2.761 -2.761 1.659) 4.243 2.039 ( -0.001 -0.001 2.536) 2.536 2.054 ( 0.215 0.215 -2.250) 2.271 2.096 ( -3.028 -3.028 0.877) 4.371 2.148 ( 2.823 2.823 -5.499) 6.795 2.191 ( 0.375 0.375 -3.011) 3.057 2.220 ( -0.390 -0.390 -1.713) 1.800 2.223 ( -1.089 -1.089 -0.318) 1.572 2.237 ( -1.874 -1.874 -6.591) 7.104 2.283 ( 0.155 0.155 -2.963) 2.971 2.299 ( -0.621 -0.621 -2.448) 2.601 2.329 ( 1.292 1.292 0.398) 1.870 2.365 ( 0.327 0.327 -0.544) 0.714 2.390 ( 0.214 0.214 -0.644) 0.712 2.402 ( -0.311 -0.311 0.323) 0.546 2.403 ( -0.107 -0.107 0.147) 0.211 2.437 ( 0.702 0.702 -0.878) 1.326 2.474 ( -0.451 -0.451 2.404) 2.487 2.500 ( 1.295 1.295 2.485) 3.088 2.547 ( 1.228 1.228 -0.451) 1.795 2.555 ( 2.292 2.292 -1.704) 3.662 2.588 ( -0.673 -0.673 -0.355) 1.015 2.605 ( 0.575 0.575 -0.980) 1.273 2.668 ( 1.158 1.158 2.207) 2.749 2.671 ( 0.909 0.909 1.381) 1.886 2.681 ( 0.926 0.926 1.416) 1.928 2.702 ( 0.794 0.794 -0.041) 1.124 2.706 ( 0.013 0.013 1.665) 1.665 2.714 ( 0.507 0.507 0.087) 0.722 2.757 ( 0.640 0.640 0.918) 1.289 2.766 ( 0.587 0.587 1.317) 1.557 2.766 ( -0.060 -0.060 0.782) 0.786 2.780 ( -0.014 -0.014 -0.226) 0.226 2.786 ( 0.202 0.202 0.096) 0.302 2.787 ( 0.646 0.646 -0.304) 0.963 2.796 ( 0.155 0.155 0.291) 0.364 2.796 ( 0.325 0.325 1.004) 1.105 2.810 ( -0.040 -0.040 0.302) 0.307 2.813 ( 0.113 0.113 0.444) 0.471 2.828 ( 0.929 0.929 -0.095) 1.317 2.833 ( 0.687 0.687 -0.310) 1.019 2.845 ( -0.876 -0.876 0.511) 1.340 2.851 ( -0.874 -0.874 0.352) 1.286 2.878 ( 0.071 0.071 0.038) 0.107 2.889 ( -1.188 -1.188 -0.311) 1.708 2.929 ( 1.302 1.302 -1.288) 2.247 2.939 ( 0.168 0.168 -1.429) 1.448 2.984 ( 2.888 2.888 4.143) 5.817 3.037 ( -0.257 -0.257 2.905) 2.928 3.065 ( 0.275 0.275 0.524) 0.652 3.091 ( 0.132 0.132 0.055) 0.195 3.093 ( 0.029 0.029 0.207) 0.211 3.114 ( 0.629 0.629 -0.510) 1.025 3.292 ( 7.652 7.652 4.127) 11.582 3.551 ( -4.739 -4.739 8.522) 10.841 3.683 ( -4.107 -4.107 6.701) 8.868 3.977 ( -20.893 -20.893 7.345) 30.447 4.301 ( 11.084 11.084 -23.146) 27.954 4.546 ( -2.654 -2.654 -18.375) 18.755 4.549 ( -1.220 -1.220 -18.434) 18.515 4.757 ( -10.409 -10.409 -15.043) 21.047 5.328 ( 4.583 4.583 13.875) 15.314 5.366 ( 4.333 4.333 13.785) 15.086 5.462 ( -2.003 -2.003 15.431) 15.688 5.623 ( 0.695 0.695 9.689) 9.739 5.640 ( 2.142 2.142 3.838) 4.890 5.842 ( 3.505 3.505 -1.907) 5.311 5.848 ( 4.906 4.906 1.705) 7.145 5.991 ( 3.942 3.942 -3.422) 6.542 6.000 ( 0.564 0.564 1.979) 2.134 6.033 ( -5.199 -5.199 -1.724) 7.552 6.097 ( 0.296 0.296 -2.608) 2.641 6.185 ( 2.208 2.208 2.231) 3.838 6.203 ( -1.770 -1.770 -0.104) 2.506 6.309 ( -0.002 -0.002 -1.641) 1.641 6.377 ( 3.908 3.908 -6.977) 8.900 6.513 ( -5.107 -5.107 -4.305) 8.408 6.549 ( -4.449 -4.449 -4.013) 7.463 6.624 ( -1.495 -1.495 -5.392) 5.792 6.733 ( 0.754 0.754 6.025) 6.119 6.768 ( 2.118 2.118 5.044) 5.866 6.887 ( 2.357 2.357 1.716) 3.749 6.925 ( -0.646 -0.646 3.123) 3.253 7.035 ( 0.667 0.667 0.385) 1.019 7.083 ( -2.267 -2.267 -0.561) 3.255 7.098 ( -3.079 -3.079 -0.809) 4.429 7.268 ( 0.076 0.076 -11.404) 11.405 7.570 ( 0.373 0.373 1.357) 1.455 7.572 ( 0.449 0.449 1.307) 1.453 7.637 ( 0.140 0.140 0.560) 0.594 7.642 ( -0.196 -0.196 0.698) 0.751 7.682 ( -0.947 -0.947 2.956) 3.245 7.742 ( 0.368 0.368 -2.508) 2.562 7.868 ( 1.408 1.408 4.077) 4.537 7.913 ( 2.651 2.651 1.822) 4.168 7.967 ( 0.977 0.977 0.702) 1.549 7.996 ( -1.278 -1.278 0.510) 1.877 8.024 ( 0.032 0.032 -0.562) 0.564 8.026 ( 0.037 0.037 -0.412) 0.415 8.247 ( -0.281 -0.281 -0.454) 0.604 8.249 ( -0.374 -0.374 -0.490) 0.721 8.257 ( -0.394 -0.394 -0.834) 1.004 8.259 ( -0.530 -0.530 -0.917) 1.184 8.347 ( 0.022 0.022 0.596) 0.597 8.371 ( 0.428 0.428 0.864) 1.055 8.377 ( 1.070 1.070 -0.292) 1.541 8.387 ( 0.802 0.802 0.156) 1.145 8.397 ( 0.563 0.563 0.421) 0.900 8.411 ( 0.226 0.226 0.101) 0.335 8.420 ( 0.711 0.711 0.566) 1.154 8.441 ( -0.120 -0.120 -0.173) 0.242 8.451 ( -0.190 -0.190 -0.388) 0.472 8.470 ( -1.167 -1.167 0.764) 1.818 8.488 ( -2.031 -2.031 0.509) 2.917 8.554 ( 0.421 0.421 -2.153) 2.234 8.565 ( -0.051 -0.051 -0.486) 0.492 8.573 ( -0.588 -0.588 -0.746) 1.118 8.586 ( 0.079 0.079 0.337) 0.355 8.589 ( -0.155 -0.155 0.101) 0.242 8.595 ( 0.077 0.077 -0.174) 0.206 8.596 ( -0.061 -0.061 -0.213) 0.230 10.105 ( 0.246 0.246 0.844) 0.913 10.107 ( 0.111 0.111 0.901) 0.915 10.123 ( 0.637 0.637 0.062) 0.903 10.131 ( 0.164 0.164 -0.002) 0.231 10.136 ( 0.727 0.727 -0.185) 1.044 10.149 ( 0.275 0.275 0.472) 0.611 10.154 ( 0.178 0.178 0.050) 0.256 10.160 ( 0.187 0.187 -0.206) 0.335 10.162 ( -0.316 -0.316 0.424) 0.616 10.173 ( -0.288 -0.288 -0.028) 0.408 10.178 ( -0.832 -0.832 -0.476) 1.269 10.186 ( -0.099 -0.099 -0.333) 0.361 10.187 ( -0.094 -0.094 -0.479) 0.498 10.202 ( -0.427 -0.427 -0.265) 0.660 10.205 ( -0.555 -0.555 -0.267) 0.829 10.220 ( -0.053 -0.053 -0.764) 0.768 10.520 ( 0.035 0.035 0.507) 0.509 10.524 ( 0.102 0.102 0.427) 0.451 10.542 ( 0.443 0.443 -0.230) 0.667 10.551 ( -0.453 -0.453 0.184) 0.666 10.563 ( 0.568 0.568 0.014) 0.803 10.572 ( 0.010 0.010 -0.604) 0.604 10.598 ( 0.212 0.212 -0.054) 0.305 10.613 ( -1.034 -1.034 -0.435) 1.525 ======================= Grid point 62 (10/10) ======================= q-point: ( 0.40 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 19 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.490 ( 6.745 6.745 6.745) 11.682 1.490 ( 6.745 6.745 6.745) 11.682 1.571 ( 0.282 0.282 0.282) 0.488 1.571 ( 0.282 0.282 0.282) 0.488 1.576 ( 0.434 0.434 0.434) 0.751 1.617 ( -0.836 -0.836 -0.836) 1.447 1.617 ( -0.836 -0.836 -0.836) 1.447 1.645 ( -0.971 -0.971 -0.971) 1.682 1.646 ( -1.102 -1.102 -1.102) 1.908 1.646 ( -1.102 -1.102 -1.102) 1.908 1.727 ( 1.727 1.727 1.727) 2.992 1.727 ( 1.727 1.727 1.727) 2.992 1.741 ( 1.365 1.365 1.365) 2.365 1.754 ( 0.920 0.920 0.920) 1.594 1.786 ( 0.074 0.074 0.074) 0.129 1.890 ( -0.897 -0.897 -0.897) 1.553 1.920 ( -2.456 -2.456 -2.456) 4.254 1.920 ( -2.456 -2.456 -2.456) 4.254 2.029 ( 0.701 0.701 0.701) 1.215 2.029 ( 0.701 0.701 0.701) 1.215 2.109 ( -3.593 -3.593 -3.593) 6.223 2.113 ( -0.678 -0.678 -0.678) 1.174 2.113 ( -0.678 -0.678 -0.678) 1.174 2.114 ( -2.111 -2.111 -2.111) 3.656 2.221 ( -0.009 -0.009 -0.009) 0.016 2.221 ( -0.009 -0.009 -0.009) 0.016 2.240 ( -1.562 -1.562 -1.562) 2.705 2.240 ( -1.562 -1.562 -1.562) 2.705 2.352 ( 1.068 1.068 1.068) 1.850 2.370 ( -0.097 -0.097 -0.097) 0.169 2.370 ( -0.097 -0.097 -0.097) 0.169 2.403 ( -0.656 -0.656 -0.656) 1.136 2.404 ( -0.805 -0.805 -0.805) 1.394 2.404 ( -0.805 -0.805 -0.805) 1.394 2.528 ( 0.659 0.659 0.659) 1.141 2.528 ( 0.659 0.659 0.659) 1.141 2.535 ( 0.655 0.655 0.655) 1.135 2.547 ( 1.231 1.231 1.231) 2.133 2.583 ( -0.838 -0.838 -0.838) 1.451 2.583 ( -0.838 -0.838 -0.838) 1.451 2.700 ( 1.284 1.284 1.284) 2.224 2.706 ( 0.992 0.992 0.992) 1.719 2.706 ( 0.992 0.992 0.992) 1.719 2.712 ( 1.100 1.100 1.100) 1.905 2.721 ( 0.241 0.241 0.241) 0.417 2.721 ( 0.241 0.241 0.241) 0.417 2.765 ( -0.101 -0.101 -0.101) 0.175 2.769 ( -0.319 -0.319 -0.319) 0.553 2.769 ( -0.319 -0.319 -0.319) 0.553 2.776 ( -0.189 -0.189 -0.189) 0.327 2.776 ( -0.189 -0.189 -0.189) 0.327 2.780 ( -0.406 -0.406 -0.406) 0.703 2.821 ( 0.406 0.406 0.406) 0.704 2.821 ( 0.406 0.406 0.406) 0.704 2.824 ( 0.301 0.301 0.301) 0.522 2.824 ( 0.301 0.301 0.301) 0.522 2.828 ( 1.186 1.186 1.186) 2.053 2.829 ( 1.232 1.232 1.232) 2.135 2.848 ( -0.394 -0.394 -0.394) 0.682 2.848 ( -0.394 -0.394 -0.394) 0.682 2.873 ( -1.019 -1.019 -1.019) 1.764 2.873 ( -1.019 -1.019 -1.019) 1.764 2.914 ( 0.154 0.154 0.154) 0.267 2.920 ( -0.461 -0.461 -0.461) 0.798 3.060 ( 2.499 2.499 2.499) 4.329 3.073 ( 0.657 0.657 0.657) 1.138 3.073 ( 0.657 0.657 0.657) 1.138 3.098 ( -0.119 -0.119 -0.119) 0.207 3.099 ( -0.056 -0.056 -0.056) 0.097 3.099 ( -0.056 -0.056 -0.056) 0.097 3.461 ( 14.643 14.643 14.643) 25.363 3.797 ( 2.841 2.841 2.841) 4.921 3.797 ( 2.841 2.841 2.841) 4.921 3.927 ( 1.351 1.351 1.351) 2.340 4.161 ( -8.762 -8.762 -8.762) 15.177 4.161 ( -8.762 -8.762 -8.762) 15.177 4.207 ( -7.759 -7.759 -7.759) 13.439 4.456 ( -15.845 -15.845 -15.845) 27.444 5.569 ( 8.107 8.107 8.107) 14.041 5.569 ( 8.107 8.107 8.107) 14.041 5.674 ( 3.797 3.797 3.797) 6.577 5.732 ( 3.142 3.142 3.142) 5.441 5.732 ( 3.142 3.142 3.142) 5.441 5.795 ( -0.767 -0.767 -0.767) 1.329 5.921 ( 0.982 0.982 0.982) 1.700 5.921 ( 0.982 0.982 0.982) 1.700 5.990 ( -3.826 -3.826 -3.826) 6.627 5.990 ( -3.826 -3.826 -3.826) 6.627 6.123 ( 5.570 5.570 5.570) 9.647 6.233 ( 1.636 1.636 1.636) 2.834 6.239 ( 0.229 0.229 0.229) 0.397 6.239 ( 0.229 0.229 0.229) 0.397 6.288 ( -0.529 -0.529 -0.529) 0.916 6.449 ( -5.099 -5.099 -5.099) 8.832 6.449 ( -5.099 -5.099 -5.099) 8.832 6.484 ( -5.680 -5.680 -5.680) 9.838 6.853 ( 4.131 4.131 4.131) 7.155 6.853 ( 4.131 4.131 4.131) 7.155 6.916 ( 2.064 2.064 2.064) 3.576 6.977 ( 0.836 0.836 0.836) 1.447 7.041 ( 0.108 0.108 0.108) 0.187 7.070 ( -2.156 -2.156 -2.156) 3.734 7.076 ( -3.454 -3.454 -3.454) 5.982 7.076 ( -3.454 -3.454 -3.454) 5.982 7.602 ( 1.536 1.536 1.536) 2.660 7.602 ( 1.536 1.536 1.536) 2.660 7.643 ( 0.261 0.261 0.261) 0.451 7.653 ( 0.045 0.045 0.045) 0.077 7.695 ( -1.220 -1.220 -1.220) 2.114 7.695 ( -1.220 -1.220 -1.220) 2.114 7.948 ( 2.118 2.118 2.118) 3.669 7.948 ( 2.118 2.118 2.118) 3.669 7.980 ( 0.736 0.736 0.736) 1.274 8.003 ( -0.349 -0.349 -0.349) 0.604 8.014 ( -0.425 -0.425 -0.425) 0.736 8.014 ( -0.425 -0.425 -0.425) 0.736 8.240 ( -0.324 -0.324 -0.324) 0.561 8.240 ( -0.324 -0.324 -0.324) 0.561 8.242 ( -0.554 -0.554 -0.554) 0.960 8.242 ( -0.554 -0.554 -0.554) 0.960 8.375 ( 0.672 0.672 0.672) 1.163 8.375 ( 0.672 0.672 0.672) 1.163 8.377 ( 0.608 0.608 0.608) 1.053 8.401 ( 0.246 0.246 0.246) 0.427 8.401 ( 0.246 0.246 0.246) 0.427 8.408 ( -0.371 -0.371 -0.371) 0.643 8.432 ( 1.031 1.031 1.031) 1.786 8.444 ( 0.168 0.168 0.168) 0.291 8.444 ( 0.168 0.168 0.168) 0.291 8.484 ( -0.448 -0.448 -0.448) 0.776 8.496 ( -1.156 -1.156 -1.156) 2.002 8.496 ( -1.156 -1.156 -1.156) 2.002 8.556 ( -0.255 -0.255 -0.255) 0.442 8.560 ( -0.578 -0.578 -0.578) 1.002 8.591 ( 0.091 0.091 0.091) 0.157 8.591 ( 0.091 0.091 0.091) 0.157 8.593 ( -0.036 -0.036 -0.036) 0.063 8.593 ( -0.036 -0.036 -0.036) 0.063 10.124 ( 0.673 0.673 0.673) 1.166 10.124 ( 0.673 0.673 0.673) 1.166 10.132 ( 0.231 0.231 0.231) 0.401 10.132 ( 0.371 0.371 0.371) 0.643 10.132 ( 0.371 0.371 0.371) 0.643 10.150 ( -0.345 -0.345 -0.345) 0.598 10.156 ( -0.001 -0.001 -0.001) 0.002 10.156 ( -0.001 -0.001 -0.001) 0.002 10.166 ( -0.718 -0.718 -0.718) 1.244 10.166 ( -0.718 -0.718 -0.718) 1.244 10.176 ( 0.400 0.400 0.400) 0.692 10.177 ( 0.112 0.112 0.112) 0.194 10.177 ( 0.112 0.112 0.112) 0.194 10.199 ( -0.388 -0.388 -0.388) 0.671 10.201 ( -0.461 -0.461 -0.461) 0.798 10.201 ( -0.461 -0.461 -0.461) 0.798 10.530 ( 0.475 0.475 0.475) 0.823 10.537 ( 0.320 0.320 0.320) 0.554 10.537 ( 0.320 0.320 0.320) 0.554 10.556 ( -0.329 -0.329 -0.329) 0.570 10.556 ( -0.329 -0.329 -0.329) 0.570 10.562 ( -0.209 -0.209 -0.209) 0.362 10.598 ( 0.097 0.097 0.097) 0.169 10.604 ( -0.462 -0.462 -0.462) 0.800 =================== 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 3/20250 10.0 723.746 723.746 723.746 -0.000 -0.000 0.000 3/20250 20.0 178.642 178.642 178.642 -0.000 -0.000 0.000 3/20250 30.0 94.138 94.138 94.138 -0.000 -0.000 0.000 3/20250 40.0 62.518 62.518 62.518 -0.000 -0.000 0.000 3/20250 50.0 46.573 46.573 46.573 -0.000 -0.000 0.000 3/20250 60.0 36.987 36.987 36.987 -0.000 -0.000 0.000 3/20250 70.0 30.581 30.581 30.581 -0.000 -0.000 0.000 3/20250 80.0 26.009 26.009 26.009 -0.000 -0.000 0.000 3/20250 90.0 22.596 22.596 22.596 -0.000 -0.000 0.000 3/20250 100.0 19.962 19.962 19.962 -0.000 -0.000 0.000 3/20250 110.0 17.873 17.873 17.873 -0.000 -0.000 0.000 3/20250 120.0 16.179 16.179 16.179 -0.000 -0.000 0.000 3/20250 130.0 14.781 14.781 14.781 -0.000 -0.000 0.000 3/20250 140.0 13.608 13.608 13.608 -0.000 -0.000 0.000 3/20250 150.0 12.610 12.610 12.610 -0.000 -0.000 0.000 3/20250 160.0 11.751 11.751 11.751 -0.000 -0.000 0.000 3/20250 170.0 11.004 11.004 11.004 -0.000 -0.000 0.000 3/20250 180.0 10.349 10.349 10.349 -0.000 -0.000 0.000 3/20250 190.0 9.768 9.768 9.768 -0.000 -0.000 0.000 3/20250 200.0 9.251 9.251 9.251 -0.000 -0.000 0.000 3/20250 210.0 8.787 8.787 8.787 -0.000 -0.000 0.000 3/20250 220.0 8.368 8.368 8.368 -0.000 -0.000 0.000 3/20250 230.0 7.989 7.989 7.989 -0.000 -0.000 0.000 3/20250 240.0 7.643 7.643 7.643 -0.000 -0.000 0.000 3/20250 250.0 7.326 7.326 7.326 -0.000 -0.000 0.000 3/20250 260.0 7.035 7.035 7.035 -0.000 -0.000 0.000 3/20250 270.0 6.767 6.767 6.767 -0.000 -0.000 0.000 3/20250 280.0 6.518 6.518 6.518 -0.000 -0.000 0.000 3/20250 290.0 6.288 6.288 6.288 -0.000 -0.000 0.000 3/20250 300.0 6.074 6.074 6.074 -0.000 -0.000 0.000 3/20250 310.0 5.874 5.874 5.874 -0.000 -0.000 0.000 3/20250 320.0 5.687 5.687 5.687 -0.000 -0.000 0.000 3/20250 330.0 5.512 5.512 5.512 -0.000 -0.000 0.000 3/20250 340.0 5.347 5.347 5.347 -0.000 -0.000 0.000 3/20250 350.0 5.192 5.192 5.192 -0.000 -0.000 0.000 3/20250 360.0 5.046 5.046 5.046 -0.000 -0.000 0.000 3/20250 370.0 4.908 4.908 4.908 -0.000 -0.000 0.000 3/20250 380.0 4.778 4.778 4.778 -0.000 -0.000 0.000 3/20250 390.0 4.654 4.654 4.654 -0.000 -0.000 0.000 3/20250 400.0 4.537 4.537 4.537 -0.000 -0.000 0.000 3/20250 410.0 4.425 4.425 4.425 -0.000 -0.000 0.000 3/20250 420.0 4.319 4.319 4.319 -0.000 -0.000 0.000 3/20250 430.0 4.218 4.218 4.218 -0.000 -0.000 0.000 3/20250 440.0 4.122 4.122 4.122 -0.000 -0.000 0.000 3/20250 450.0 4.029 4.029 4.029 -0.000 -0.000 0.000 3/20250 460.0 3.941 3.941 3.941 -0.000 -0.000 0.000 3/20250 470.0 3.857 3.857 3.857 -0.000 -0.000 0.000 3/20250 480.0 3.777 3.777 3.777 -0.000 -0.000 0.000 3/20250 490.0 3.699 3.699 3.699 -0.000 -0.000 0.000 3/20250 500.0 3.625 3.625 3.625 -0.000 -0.000 0.000 3/20250 510.0 3.554 3.554 3.554 -0.000 -0.000 0.000 3/20250 520.0 3.485 3.485 3.485 -0.000 -0.000 0.000 3/20250 530.0 3.420 3.420 3.420 -0.000 -0.000 0.000 3/20250 540.0 3.356 3.356 3.356 -0.000 -0.000 0.000 3/20250 550.0 3.295 3.295 3.295 -0.000 -0.000 0.000 3/20250 560.0 3.236 3.236 3.236 -0.000 -0.000 0.000 3/20250 570.0 3.179 3.179 3.179 -0.000 -0.000 0.000 3/20250 580.0 3.125 3.125 3.125 -0.000 -0.000 0.000 3/20250 590.0 3.072 3.072 3.072 -0.000 -0.000 0.000 3/20250 600.0 3.020 3.020 3.020 -0.000 -0.000 0.000 3/20250 610.0 2.971 2.971 2.971 -0.000 -0.000 0.000 3/20250 620.0 2.923 2.923 2.923 -0.000 -0.000 0.000 3/20250 630.0 2.877 2.877 2.877 -0.000 -0.000 0.000 3/20250 640.0 2.832 2.832 2.832 -0.000 -0.000 0.000 3/20250 650.0 2.788 2.788 2.788 -0.000 -0.000 0.000 3/20250 660.0 2.746 2.746 2.746 -0.000 -0.000 0.000 3/20250 670.0 2.705 2.705 2.705 -0.000 -0.000 0.000 3/20250 680.0 2.665 2.665 2.665 -0.000 -0.000 0.000 3/20250 690.0 2.627 2.627 2.627 -0.000 -0.000 0.000 3/20250 700.0 2.589 2.589 2.589 -0.000 -0.000 0.000 3/20250 710.0 2.553 2.553 2.553 -0.000 -0.000 0.000 3/20250 720.0 2.518 2.518 2.518 -0.000 -0.000 0.000 3/20250 730.0 2.483 2.483 2.483 -0.000 -0.000 0.000 3/20250 740.0 2.450 2.450 2.450 -0.000 -0.000 0.000 3/20250 750.0 2.417 2.417 2.417 -0.000 -0.000 0.000 3/20250 760.0 2.385 2.385 2.385 -0.000 -0.000 0.000 3/20250 770.0 2.355 2.355 2.355 -0.000 -0.000 0.000 3/20250 780.0 2.324 2.324 2.324 -0.000 -0.000 0.000 3/20250 790.0 2.295 2.295 2.295 -0.000 -0.000 0.000 3/20250 800.0 2.267 2.267 2.267 -0.000 -0.000 0.000 3/20250 810.0 2.239 2.239 2.239 -0.000 -0.000 0.000 3/20250 820.0 2.211 2.211 2.211 -0.000 -0.000 0.000 3/20250 830.0 2.185 2.185 2.185 -0.000 -0.000 0.000 3/20250 840.0 2.159 2.159 2.159 -0.000 -0.000 0.000 3/20250 850.0 2.134 2.134 2.134 -0.000 -0.000 0.000 3/20250 860.0 2.109 2.109 2.109 -0.000 -0.000 0.000 3/20250 870.0 2.085 2.085 2.085 -0.000 -0.000 0.000 3/20250 880.0 2.061 2.061 2.061 -0.000 -0.000 0.000 3/20250 890.0 2.038 2.038 2.038 -0.000 -0.000 0.000 3/20250 900.0 2.015 2.015 2.015 -0.000 -0.000 0.000 3/20250 910.0 1.993 1.993 1.993 -0.000 -0.000 0.000 3/20250 920.0 1.972 1.972 1.972 -0.000 -0.000 0.000 3/20250 930.0 1.951 1.951 1.951 -0.000 -0.000 0.000 3/20250 940.0 1.930 1.930 1.930 -0.000 -0.000 0.000 3/20250 950.0 1.910 1.910 1.910 -0.000 -0.000 0.000 3/20250 960.0 1.890 1.890 1.890 -0.000 -0.000 0.000 3/20250 970.0 1.870 1.870 1.870 -0.000 -0.000 0.000 3/20250 980.0 1.851 1.851 1.851 -0.000 -0.000 0.000 3/20250 990.0 1.833 1.833 1.833 -0.000 -0.000 0.000 3/20250 1000.0 1.814 1.814 1.814 -0.000 -0.000 0.000 3/20250 Thermal conductivity related properties were written into "kappa-m555.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:28:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|